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 2z4l_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 0.000 177.428 177.584 -0.260 0.000 1.274 1 A CA 0.000 51.618 52.037 -0.699 0.000 0.836 1 A CB 0.000 18.227 19.000 -1.289 0.000 0.831 2 A N 1.065 123.861 122.820 -0.040 0.000 2.498 2 A HA 0.498 4.818 4.320 -0.000 0.000 0.239 2 A C 1.196 178.908 177.584 0.214 0.000 1.068 2 A CA 0.222 52.302 52.037 0.072 0.000 0.766 2 A CB 0.338 19.361 19.000 0.038 0.000 1.003 2 A HN 0.510 nan 8.150 nan 0.000 0.497 3 K N 0.669 121.155 120.400 0.144 0.000 2.137 3 K HA 0.115 4.435 4.320 -0.000 0.000 0.202 3 K C -0.012 176.588 176.600 0.001 0.000 1.052 3 K CA 0.966 57.298 56.287 0.076 0.000 0.961 3 K CB 0.079 32.598 32.500 0.032 0.000 0.741 3 K HN 0.654 nan 8.250 nan 0.000 0.452 4 I N 2.638 123.218 120.570 0.017 0.000 2.448 4 I HA 0.223 4.393 4.170 -0.000 0.000 0.281 4 I C 0.580 176.708 176.117 0.019 0.000 1.027 4 I CA -0.584 60.720 61.300 0.007 0.000 1.111 4 I CB 1.274 39.279 38.000 0.009 0.000 1.236 4 I HN -0.066 nan 8.210 nan 0.000 0.452 5 R N 3.092 123.604 120.500 0.020 0.000 2.900 5 R HA 0.306 4.646 4.340 -0.000 0.000 0.198 5 R C 1.191 177.504 176.300 0.021 0.000 1.053 5 R CA -0.527 55.587 56.100 0.023 0.000 1.132 5 R CB 0.136 30.452 30.300 0.027 0.000 1.041 5 R HN 0.409 nan 8.270 nan 0.000 0.499 6 R N 1.243 121.755 120.500 0.020 0.000 0.912 6 R HA -0.097 4.243 4.340 -0.000 0.000 0.066 6 R C -0.285 176.028 176.300 0.022 0.000 0.470 6 R CA 1.390 57.501 56.100 0.018 0.000 2.088 6 R CB -1.038 29.272 30.300 0.016 0.000 0.483 6 R HN 0.538 nan 8.270 nan 0.000 0.789 7 D N 1.145 121.559 120.400 0.023 0.000 2.429 7 D HA 0.116 4.756 4.640 -0.000 0.000 0.253 7 D C -1.016 175.307 176.300 0.039 0.000 1.294 7 D CA 0.521 54.537 54.000 0.026 0.000 1.063 7 D CB -0.076 40.739 40.800 0.024 0.000 1.096 7 D HN 0.194 nan 8.370 nan 0.000 0.516 8 D N 1.152 121.577 120.400 0.041 0.000 2.375 8 D HA 0.148 4.788 4.640 -0.000 0.000 0.247 8 D C -0.047 176.293 176.300 0.067 0.000 1.061 8 D CA -0.749 53.287 54.000 0.062 0.000 0.834 8 D CB 1.283 42.116 40.800 0.056 0.000 1.247 8 D HN 0.114 nan 8.370 nan 0.000 0.489 9 E N 1.853 122.110 120.200 0.095 0.000 1.985 9 E HA 0.251 4.601 4.350 -0.000 0.000 0.268 9 E C -0.448 176.229 176.600 0.128 0.000 1.219 9 E CA -0.468 55.987 56.400 0.090 0.000 0.942 9 E CB -0.070 29.703 29.700 0.121 0.000 1.045 9 E HN 0.284 nan 8.360 nan 0.000 0.413 10 V N 2.506 122.464 119.914 0.073 0.000 2.997 10 V HA 0.340 4.460 4.120 -0.000 0.000 0.311 10 V C 0.961 177.090 176.094 0.059 0.000 1.066 10 V CA -0.677 61.677 62.300 0.091 0.000 1.039 10 V CB 1.534 33.389 31.823 0.054 0.000 1.081 10 V HN 0.691 nan 8.190 nan 0.000 0.467 11 I N 0.452 121.088 120.570 0.110 0.000 3.883 11 I HA 0.277 4.447 4.170 -0.000 0.000 0.305 11 I C 0.283 176.427 176.117 0.046 0.000 1.247 11 I CA 0.615 61.967 61.300 0.086 0.000 1.350 11 I CB 1.134 39.297 38.000 0.272 0.000 1.194 11 I HN 0.715 nan 8.210 nan 0.000 0.441 12 V N 2.884 122.829 119.914 0.052 0.000 3.493 12 V HA -0.261 3.859 4.120 -0.000 0.000 0.498 12 V C -0.602 175.513 176.094 0.036 0.000 0.682 12 V CA 0.321 62.640 62.300 0.032 0.000 2.046 12 V CB -1.421 30.410 31.823 0.013 0.000 2.479 12 V HN 0.372 nan 8.190 nan 0.000 0.507 13 L N 3.527 124.769 121.223 0.032 0.000 2.892 13 L HA 0.856 5.196 4.340 -0.000 0.000 0.251 13 L C 0.004 176.886 176.870 0.020 0.000 1.339 13 L CA 0.427 55.285 54.840 0.029 0.000 0.900 13 L CB 1.010 43.088 42.059 0.033 0.000 1.246 13 L HN 0.761 nan 8.230 nan 0.000 0.524 14 T N -1.256 113.308 114.554 0.016 0.000 2.696 14 T HA 0.780 5.130 4.350 -0.000 0.000 0.291 14 T C 0.478 175.184 174.700 0.010 0.000 1.095 14 T CA 0.028 62.135 62.100 0.012 0.000 1.026 14 T CB 1.375 70.249 68.868 0.010 0.000 1.390 14 T HN 0.485 nan 8.240 nan 0.000 0.513 15 G N 0.542 109.347 108.800 0.008 0.000 2.744 15 G HA2 0.340 4.300 3.960 -0.000 0.000 0.257 15 G HA3 0.340 4.300 3.960 -0.000 0.000 0.257 15 G C 0.329 175.232 174.900 0.005 0.000 1.244 15 G CA 0.682 45.785 45.100 0.006 0.000 0.916 15 G HN 1.065 nan 8.290 nan 0.000 0.564 16 K N -1.406 118.996 120.400 0.004 0.000 3.860 16 K HA -0.240 4.080 4.320 -0.000 0.000 0.215 16 K C 0.137 176.737 176.600 0.000 0.000 0.729 16 K CA 2.244 58.533 56.287 0.002 0.000 0.634 16 K CB -1.121 31.380 32.500 0.002 0.000 0.774 16 K HN 0.532 nan 8.250 nan 0.000 0.793 17 D N 1.969 122.368 120.400 -0.001 0.000 2.558 17 D HA 0.103 4.743 4.640 -0.000 0.000 0.221 17 D C 0.712 177.012 176.300 -0.001 0.000 1.143 17 D CA 0.078 54.076 54.000 -0.004 0.000 1.010 17 D CB 0.951 41.747 40.800 -0.008 0.000 1.068 17 D HN 0.178 nan 8.370 nan 0.000 0.511 18 K N 1.053 121.455 120.400 0.002 0.000 2.217 18 K HA 0.073 4.393 4.320 -0.000 0.000 0.186 18 K C 1.065 177.671 176.600 0.010 0.000 1.082 18 K CA 0.168 56.460 56.287 0.009 0.000 1.075 18 K CB -0.689 31.817 32.500 0.011 0.000 1.448 18 K HN 0.338 nan 8.250 nan 0.000 0.464 19 G N 2.969 111.778 108.800 0.015 0.000 2.635 19 G HA2 0.018 3.978 3.960 -0.000 0.000 0.289 19 G HA3 0.018 3.978 3.960 -0.000 0.000 0.289 19 G C 0.094 174.991 174.900 -0.005 0.000 0.705 19 G CA 0.349 45.461 45.100 0.021 0.000 2.034 19 G HN 0.203 nan 8.290 nan 0.000 0.519 20 K N 0.407 120.794 120.400 -0.021 0.000 2.082 20 K HA 0.761 5.081 4.320 -0.000 0.000 0.246 20 K C 0.377 176.905 176.600 -0.121 0.000 1.061 20 K CA -0.724 55.527 56.287 -0.061 0.000 0.952 20 K CB 1.241 33.715 32.500 -0.043 0.000 1.513 20 K HN 0.329 nan 8.250 nan 0.000 0.631 21 R N -1.432 118.987 120.500 -0.135 0.000 2.739 21 R HA 0.584 4.924 4.340 -0.000 0.000 0.266 21 R C -1.450 174.779 176.300 -0.119 0.000 1.044 21 R CA -0.595 55.391 56.100 -0.191 0.000 0.885 21 R CB 2.035 32.102 30.300 -0.388 0.000 1.260 21 R HN 0.786 nan 8.270 nan 0.000 0.477 22 G N 1.744 110.489 108.800 -0.091 0.000 2.376 22 G HA2 0.189 4.149 3.960 -0.000 0.000 0.302 22 G HA3 0.189 4.149 3.960 -0.000 0.000 0.302 22 G C -1.918 172.970 174.900 -0.021 0.000 1.586 22 G CA -1.054 44.015 45.100 -0.052 0.000 0.907 22 G HN 0.220 nan 8.290 nan 0.000 0.655 23 K N 0.642 121.036 120.400 -0.010 0.000 2.312 23 K HA 0.461 4.781 4.320 -0.000 0.000 0.287 23 K C 0.515 177.119 176.600 0.007 0.000 1.062 23 K CA -0.443 55.848 56.287 0.007 0.000 0.934 23 K CB 1.537 34.043 32.500 0.009 0.000 1.027 23 K HN 0.375 nan 8.250 nan 0.000 0.478 24 V N 5.421 125.344 119.914 0.015 0.000 2.441 24 V HA -0.109 4.011 4.120 -0.000 0.000 0.279 24 V C 1.383 177.483 176.094 0.010 0.000 0.990 24 V CA 0.397 62.704 62.300 0.012 0.000 1.116 24 V CB -0.287 31.546 31.823 0.017 0.000 0.977 24 V HN 0.721 nan 8.190 nan 0.000 0.470 25 K N 3.710 124.113 120.400 0.006 0.000 2.063 25 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 25 K C 0.541 177.144 176.600 0.006 0.000 1.048 25 K CA 1.857 58.147 56.287 0.005 0.000 0.928 25 K CB -0.043 32.458 32.500 0.001 0.000 0.713 25 K HN 1.010 nan 8.250 nan 0.000 0.442 26 N N -1.676 117.028 118.700 0.006 0.000 2.999 26 N HA 0.082 4.822 4.740 -0.000 0.000 0.244 26 N C -1.219 174.295 175.510 0.005 0.000 1.106 26 N CA -0.577 52.476 53.050 0.006 0.000 1.018 26 N CB 1.226 39.716 38.487 0.004 0.000 1.600 26 N HN -0.194 nan 8.380 nan 0.000 0.621 27 V N 3.060 122.978 119.914 0.007 0.000 2.843 27 V HA 0.359 4.479 4.120 -0.000 0.000 0.305 27 V C -0.248 175.848 176.094 0.004 0.000 1.065 27 V CA 0.166 62.470 62.300 0.006 0.000 1.116 27 V CB 0.837 32.665 31.823 0.008 0.000 0.968 27 V HN 0.632 nan 8.190 nan 0.000 0.487 28 L N 5.399 126.624 121.223 0.004 0.000 2.334 28 L HA 0.422 4.762 4.340 -0.000 0.000 0.276 28 L C 1.382 178.253 176.870 0.001 0.000 1.014 28 L CA -0.230 54.611 54.840 0.002 0.000 0.815 28 L CB 2.138 44.198 42.059 0.002 0.000 1.268 28 L HN 0.865 nan 8.230 nan 0.000 0.428 29 S N -1.092 114.608 115.700 -0.000 0.000 2.493 29 S HA -0.139 4.331 4.470 -0.000 0.000 0.243 29 S C 1.372 175.971 174.600 -0.001 0.000 0.991 29 S CA 1.052 59.252 58.200 -0.001 0.000 0.957 29 S CB -0.277 62.922 63.200 -0.002 0.000 0.756 29 S HN 0.655 nan 8.310 nan 0.000 0.521 30 S N 0.808 116.509 115.700 0.000 0.000 2.603 30 S HA 0.351 4.821 4.470 -0.000 0.000 0.229 30 S C 1.684 176.285 174.600 0.002 0.000 0.972 30 S CA 0.500 58.700 58.200 0.001 0.000 0.935 30 S CB -0.465 62.736 63.200 0.002 0.000 0.769 30 S HN 1.051 nan 8.310 nan 0.000 0.536 31 G N 1.284 110.085 108.800 0.002 0.000 2.199 31 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 31 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 31 G C -0.088 174.815 174.900 0.004 0.000 0.982 31 G CA 0.044 45.146 45.100 0.003 0.000 0.632 31 G HN 0.507 nan 8.290 nan 0.000 0.529 32 K N 0.211 120.613 120.400 0.004 0.000 2.123 32 K HA 0.735 5.055 4.320 -0.000 0.000 0.259 32 K C 0.280 176.883 176.600 0.005 0.000 0.960 32 K CA -0.380 55.910 56.287 0.005 0.000 0.872 32 K CB 2.836 35.338 32.500 0.004 0.000 1.079 32 K HN 0.678 nan 8.250 nan 0.000 0.440 33 V N -1.114 118.803 119.914 0.006 0.000 3.046 33 V HA 0.647 4.767 4.120 -0.000 0.000 0.316 33 V C -0.708 175.389 176.094 0.005 0.000 1.104 33 V CA -1.033 61.270 62.300 0.006 0.000 1.006 33 V CB 1.458 33.286 31.823 0.009 0.000 1.058 33 V HN 0.674 nan 8.190 nan 0.000 0.440 34 I N 2.317 122.889 120.570 0.004 0.000 2.411 34 I HA 0.513 4.683 4.170 -0.000 0.000 0.284 34 I C -0.576 175.542 176.117 0.002 0.000 1.012 34 I CA -0.832 60.470 61.300 0.002 0.000 1.119 34 I CB 1.614 39.615 38.000 0.001 0.000 1.261 34 I HN 0.396 nan 8.210 nan 0.000 0.448 35 V N 4.909 124.823 119.914 0.000 0.000 2.509 35 V HA 0.154 4.274 4.120 -0.000 0.000 0.284 35 V C 0.617 176.707 176.094 -0.007 0.000 1.047 35 V CA -0.651 61.648 62.300 -0.002 0.000 0.952 35 V CB 1.528 33.348 31.823 -0.004 0.000 0.988 35 V HN 0.773 nan 8.190 nan 0.000 0.469 36 E N 3.271 123.466 120.200 -0.009 0.000 2.558 36 E HA 0.162 4.512 4.350 -0.000 0.000 0.255 36 E C 1.103 177.693 176.600 -0.016 0.000 0.968 36 E CA 0.709 57.102 56.400 -0.011 0.000 0.939 36 E CB 0.221 29.914 29.700 -0.012 0.000 0.921 36 E HN 1.121 nan 8.360 nan 0.000 0.477 37 G N 4.702 113.493 108.800 -0.015 0.000 2.412 37 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.297 37 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.297 37 G C 0.275 175.163 174.900 -0.020 0.000 0.965 37 G CA 0.626 45.715 45.100 -0.018 0.000 1.134 37 G HN 0.580 nan 8.290 nan 0.000 0.511 38 I N -1.088 119.472 120.570 -0.016 0.000 4.456 38 I HA 0.357 4.527 4.170 -0.000 0.000 0.329 38 I C 0.532 176.642 176.117 -0.011 0.000 1.313 38 I CA -0.352 60.939 61.300 -0.015 0.000 1.205 38 I CB 0.600 38.592 38.000 -0.013 0.000 1.179 38 I HN 0.221 nan 8.210 nan 0.000 0.419 39 N N 0.735 119.429 118.700 -0.010 0.000 2.824 39 N HA 0.238 4.978 4.740 -0.000 0.000 0.224 39 N C -1.126 174.379 175.510 -0.008 0.000 1.418 39 N CA -0.246 52.799 53.050 -0.007 0.000 0.743 39 N CB 0.507 38.992 38.487 -0.004 0.000 1.395 39 N HN -0.093 nan 8.380 nan 0.000 0.548 40 L N 0.326 121.543 121.223 -0.011 0.000 2.470 40 L HA 0.420 4.760 4.340 -0.000 0.000 0.243 40 L C 1.452 178.314 176.870 -0.014 0.000 1.227 40 L CA 0.088 54.919 54.840 -0.014 0.000 0.824 40 L CB 0.532 42.580 42.059 -0.018 0.000 1.175 40 L HN 0.313 nan 8.230 nan 0.000 0.503 41 V N -2.639 117.262 119.914 -0.020 0.000 6.997 41 V HA 0.669 4.789 4.120 -0.000 0.000 0.248 41 V C -0.159 175.910 176.094 -0.042 0.000 1.621 41 V CA -0.348 61.940 62.300 -0.020 0.000 0.743 41 V CB 0.720 32.535 31.823 -0.014 0.000 1.826 41 V HN 0.596 nan 8.190 nan 0.000 0.339 42 K N -0.596 119.762 120.400 -0.070 0.000 2.908 42 K HA 0.197 4.517 4.320 -0.000 0.000 0.111 42 K C -0.123 176.310 176.600 -0.278 0.000 1.121 42 K CA -0.150 56.042 56.287 -0.159 0.000 1.042 42 K CB -0.247 32.169 32.500 -0.139 0.000 0.983 42 K HN 0.489 nan 8.250 nan 0.000 0.347 43 K N 1.483 121.808 120.400 -0.124 0.000 2.476 43 K HA -0.117 4.203 4.320 -0.000 0.000 0.273 43 K C -0.650 175.873 176.600 -0.129 0.000 1.056 43 K CA 0.876 57.132 56.287 -0.052 0.000 1.150 43 K CB 0.003 32.498 32.500 -0.009 0.000 0.838 43 K HN 0.305 nan 8.250 nan 0.000 0.486 44 H N 2.425 121.494 119.070 -0.001 0.000 2.713 44 H HA 0.050 4.606 4.556 -0.000 0.000 0.294 44 H C 0.364 175.691 175.328 -0.001 0.000 1.366 44 H CA -0.234 55.813 56.048 -0.001 0.000 1.139 44 H CB -0.123 29.638 29.762 -0.001 0.000 1.487 44 H HN 0.365 nan 8.280 nan 0.000 0.504 45 Q N 2.338 122.177 119.800 0.066 0.000 2.751 45 Q HA -0.139 4.201 4.340 -0.000 0.000 0.338 45 Q C -0.048 175.978 176.000 0.043 0.000 1.085 45 Q CA 0.659 56.489 55.803 0.044 0.000 1.123 45 Q CB 0.285 29.033 28.738 0.017 0.000 0.975 45 Q HN 0.485 nan 8.270 nan 0.000 0.399 46 K N 6.245 126.669 120.400 0.041 0.000 2.218 46 K HA 0.294 4.614 4.320 -0.000 0.000 0.276 46 K C -1.887 174.725 176.600 0.020 0.000 1.022 46 K CA -1.477 54.829 56.287 0.031 0.000 0.946 46 K CB 0.696 33.211 32.500 0.025 0.000 1.000 46 K HN 0.496 nan 8.250 nan 0.000 0.468 47 P HA -0.079 nan 4.420 nan 0.000 0.310 47 P C -0.334 176.972 177.300 0.009 0.000 1.309 47 P CA -0.132 62.974 63.100 0.011 0.000 0.753 47 P CB 0.405 32.110 31.700 0.009 0.000 1.491 48 V N -0.926 118.991 119.914 0.007 0.000 3.535 48 V HA 0.195 4.315 4.120 -0.000 0.000 0.439 48 V C -2.664 173.432 176.094 0.004 0.000 1.462 48 V CA -1.529 60.775 62.300 0.005 0.000 1.966 48 V CB 0.191 32.017 31.823 0.005 0.000 1.026 48 V HN 0.281 nan 8.190 nan 0.000 0.579 49 P HA 0.024 nan 4.420 nan 0.000 0.241 49 P C 0.252 177.554 177.300 0.003 0.000 1.093 49 P CA 1.563 64.665 63.100 0.003 0.000 0.843 49 P CB 0.115 31.817 31.700 0.003 0.000 0.760 50 A N 3.944 126.766 122.820 0.002 0.000 2.701 50 A HA 0.314 4.634 4.320 -0.000 0.000 0.197 50 A C -0.081 177.504 177.584 0.002 0.000 1.464 50 A CA -0.318 51.721 52.037 0.002 0.000 1.393 50 A CB -0.544 18.457 19.000 0.002 0.000 1.108 50 A HN 0.491 nan 8.150 nan 0.000 0.570 51 L N 0.183 121.407 121.223 0.002 0.000 1.152 51 L HA -0.218 4.122 4.340 -0.000 0.000 0.395 51 L C -0.310 176.561 176.870 0.002 0.000 1.003 51 L CA 1.120 55.961 54.840 0.001 0.000 1.222 51 L CB -0.396 41.664 42.059 0.001 0.000 0.742 51 L HN 0.944 nan 8.230 nan 0.000 0.402 52 N N 2.817 121.518 118.700 0.002 0.000 2.744 52 N HA -0.118 4.622 4.740 -0.000 0.000 0.263 52 N C -0.943 174.568 175.510 0.002 0.000 1.150 52 N CA 0.766 53.817 53.050 0.001 0.000 0.668 52 N CB -0.436 38.051 38.487 0.001 0.000 0.908 52 N HN 0.688 nan 8.380 nan 0.000 0.562 53 Q N -1.354 118.447 119.800 0.002 0.000 3.775 53 Q HA 0.133 4.473 4.340 -0.000 0.000 0.163 53 Q C -2.762 173.240 176.000 0.004 0.000 0.819 53 Q CA -0.996 54.809 55.803 0.003 0.000 0.893 53 Q CB 0.337 29.078 28.738 0.004 0.000 1.515 53 Q HN 0.163 nan 8.270 nan 0.000 0.482 54 P HA -0.037 nan 4.420 nan 0.000 0.215 54 P C 0.613 177.917 177.300 0.007 0.000 1.157 54 P CA 1.959 65.061 63.100 0.004 0.000 0.863 54 P CB 0.036 31.738 31.700 0.003 0.000 0.787 55 G N -0.522 108.283 108.800 0.007 0.000 3.402 55 G HA2 0.280 4.240 3.960 -0.000 0.000 0.686 55 G HA3 0.280 4.240 3.960 -0.000 0.000 0.686 55 G C -0.171 174.737 174.900 0.013 0.000 0.983 55 G CA -0.512 44.595 45.100 0.012 0.000 0.821 55 G HN 0.672 nan 8.290 nan 0.000 0.500 56 G N 0.419 109.227 108.800 0.013 0.000 2.634 56 G HA2 0.777 4.737 3.960 -0.000 0.000 0.309 56 G HA3 0.777 4.737 3.960 -0.000 0.000 0.309 56 G C -0.536 174.366 174.900 0.003 0.000 1.299 56 G CA -0.586 44.520 45.100 0.010 0.000 0.798 56 G HN 1.024 nan 8.290 nan 0.000 0.490 57 I N 0.080 120.638 120.570 -0.020 0.000 2.566 57 I HA 0.588 4.758 4.170 -0.000 0.000 0.303 57 I C 0.245 176.320 176.117 -0.070 0.000 0.983 57 I CA -0.679 60.577 61.300 -0.073 0.000 1.235 57 I CB 1.692 39.617 38.000 -0.124 0.000 1.386 57 I HN 0.248 nan 8.210 nan 0.000 0.494 58 V N 2.584 122.443 119.914 -0.091 0.000 3.703 58 V HA 0.489 4.609 4.120 -0.000 0.000 0.306 58 V C -0.557 175.491 176.094 -0.077 0.000 1.407 58 V CA -0.565 61.696 62.300 -0.064 0.000 0.974 58 V CB 1.729 33.528 31.823 -0.040 0.000 1.188 58 V HN 0.861 nan 8.190 nan 0.000 0.477 59 E N -0.029 120.139 120.200 -0.053 0.000 3.164 59 E HA 0.210 4.560 4.350 -0.000 0.000 0.269 59 E C -0.642 175.939 176.600 -0.031 0.000 1.067 59 E CA -0.155 56.216 56.400 -0.048 0.000 1.212 59 E CB 0.390 30.062 29.700 -0.048 0.000 1.202 59 E HN 0.561 nan 8.360 nan 0.000 0.394 60 K N 0.716 121.101 120.400 -0.025 0.000 2.284 60 K HA 0.116 4.436 4.320 -0.000 0.000 0.243 60 K C 0.764 177.356 176.600 -0.014 0.000 1.075 60 K CA 0.022 56.299 56.287 -0.017 0.000 0.868 60 K CB 0.450 32.943 32.500 -0.012 0.000 1.157 60 K HN 0.094 nan 8.250 nan 0.000 0.512 61 E N -0.742 119.452 120.200 -0.010 0.000 3.056 61 E HA 0.159 4.509 4.350 -0.000 0.000 0.275 61 E C 0.120 176.717 176.600 -0.005 0.000 1.468 61 E CA 0.519 56.914 56.400 -0.008 0.000 1.219 61 E CB 0.153 29.849 29.700 -0.006 0.000 1.119 61 E HN 0.591 nan 8.360 nan 0.000 0.710 62 A N -1.248 121.570 122.820 -0.003 0.000 1.996 62 A HA 0.521 4.841 4.320 -0.000 0.000 0.185 62 A C -0.010 177.575 177.584 0.001 0.000 1.803 62 A CA 0.844 52.881 52.037 -0.000 0.000 1.335 62 A CB 0.009 19.009 19.000 0.000 0.000 1.486 62 A HN 1.078 nan 8.150 nan 0.000 0.408 63 A N -0.639 122.181 122.820 0.001 0.000 2.429 63 A HA -0.004 4.315 4.320 -0.000 0.000 0.684 63 A C -0.355 177.231 177.584 0.003 0.000 0.143 63 A CA 0.810 52.848 52.037 0.002 0.000 0.046 63 A CB -1.674 17.327 19.000 0.002 0.000 3.961 63 A HN 1.619 nan 8.150 nan 0.000 0.546 64 I N 1.886 122.458 120.570 0.004 0.000 2.910 64 I HA 0.466 4.636 4.170 -0.000 0.000 0.310 64 I C 0.741 176.861 176.117 0.006 0.000 1.043 64 I CA -0.944 60.359 61.300 0.005 0.000 1.053 64 I CB 1.583 39.586 38.000 0.005 0.000 1.242 64 I HN 0.841 nan 8.210 nan 0.000 0.452 65 Q N 3.456 123.259 119.800 0.006 0.000 2.300 65 Q HA 0.010 4.350 4.340 -0.000 0.000 0.280 65 Q C 0.950 176.955 176.000 0.008 0.000 1.033 65 Q CA -0.007 55.800 55.803 0.006 0.000 0.903 65 Q CB 1.190 29.931 28.738 0.006 0.000 1.195 65 Q HN 0.681 nan 8.270 nan 0.000 0.386 66 V N 3.041 122.960 119.914 0.008 0.000 2.370 66 V HA -0.281 3.839 4.120 -0.000 0.000 0.252 66 V C 1.698 177.798 176.094 0.009 0.000 1.068 66 V CA 2.619 64.925 62.300 0.009 0.000 1.061 66 V CB -0.490 31.339 31.823 0.009 0.000 0.656 66 V HN 0.969 nan 8.190 nan 0.000 0.455 67 S N -0.353 115.352 115.700 0.008 0.000 2.894 67 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 67 S C 1.052 175.657 174.600 0.009 0.000 0.971 67 S CA 0.766 58.970 58.200 0.007 0.000 1.005 67 S CB -0.611 62.593 63.200 0.006 0.000 0.799 67 S HN 0.749 nan 8.310 nan 0.000 0.527 68 N N 0.628 119.334 118.700 0.011 0.000 2.143 68 N HA 0.213 4.953 4.740 -0.000 0.000 0.222 68 N C 0.072 175.593 175.510 0.018 0.000 1.264 68 N CA 0.331 53.389 53.050 0.013 0.000 0.897 68 N CB 1.706 40.199 38.487 0.011 0.000 1.092 68 N HN 0.530 nan 8.380 nan 0.000 0.516 69 V N -2.468 117.459 119.914 0.021 0.000 3.164 69 V HA 1.031 5.151 4.120 -0.000 0.000 0.313 69 V C -0.855 175.263 176.094 0.039 0.000 1.188 69 V CA -1.155 61.163 62.300 0.032 0.000 1.058 69 V CB 1.723 33.564 31.823 0.029 0.000 1.110 69 V HN -0.034 nan 8.190 nan 0.000 0.453 70 A N 1.645 124.503 122.820 0.065 0.000 2.517 70 A HA 0.768 5.088 4.320 -0.000 0.000 0.297 70 A C -0.567 177.096 177.584 0.132 0.000 1.050 70 A CA -0.680 51.404 52.037 0.079 0.000 0.694 70 A CB 1.228 20.278 19.000 0.084 0.000 1.277 70 A HN 1.680 nan 8.150 nan 0.000 0.400 71 I N -0.160 120.484 120.570 0.124 0.000 2.505 71 I HA 0.310 4.480 4.170 -0.000 0.000 0.287 71 I C -0.416 175.897 176.117 0.326 0.000 1.104 71 I CA -0.072 61.351 61.300 0.205 0.000 1.387 71 I CB -0.049 38.037 38.000 0.143 0.000 1.404 71 I HN 0.502 nan 8.210 nan 0.000 0.528 72 F N 7.249 127.278 119.950 0.132 0.000 2.490 72 F HA 0.089 4.616 4.527 -0.000 0.000 0.357 72 F C 1.682 177.522 175.800 0.066 0.000 1.166 72 F CA -0.231 57.820 58.000 0.084 0.000 1.116 72 F CB 0.034 39.059 39.000 0.041 0.000 1.171 72 F HN 0.668 nan 8.300 nan 0.000 0.576 73 N N 4.222 122.823 118.700 -0.165 0.000 2.520 73 N HA -0.047 4.693 4.740 -0.000 0.000 0.185 73 N C 1.494 176.759 175.510 -0.409 0.000 1.068 73 N CA 0.694 53.409 53.050 -0.560 0.000 0.911 73 N CB -0.002 37.927 38.487 -0.931 0.000 0.961 73 N HN 0.688 nan 8.380 nan 0.000 0.446 74 A N -0.325 122.294 122.820 -0.334 0.000 4.529 74 A HA -0.372 3.948 4.320 -0.000 0.000 0.259 74 A C 1.940 179.402 177.584 -0.203 0.000 0.736 74 A CA 1.705 53.654 52.037 -0.146 0.000 1.138 74 A CB -2.400 16.613 19.000 0.021 0.000 1.079 74 A HN 0.773 nan 8.150 nan 0.000 0.725 75 A N -1.230 121.419 122.820 -0.285 0.000 1.873 75 A HA 0.185 4.505 4.320 -0.000 0.000 0.215 75 A C 2.101 179.567 177.584 -0.196 0.000 1.186 75 A CA 2.723 54.626 52.037 -0.222 0.000 0.616 75 A CB -0.699 18.146 19.000 -0.258 0.000 0.823 75 A HN 1.934 nan 8.150 nan 0.000 0.442 76 T N -4.632 109.769 114.554 -0.255 0.000 3.182 76 T HA 0.445 4.795 4.350 -0.000 0.000 0.277 76 T C 0.884 175.415 174.700 -0.281 0.000 1.013 76 T CA 0.902 62.879 62.100 -0.206 0.000 0.900 76 T CB -0.212 68.559 68.868 -0.161 0.000 1.098 76 T HN 1.790 nan 8.240 nan 0.000 0.543 77 G N 1.697 110.217 108.800 -0.466 0.000 2.359 77 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.298 77 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.298 77 G C -0.149 174.246 174.900 -0.842 0.000 1.030 77 G CA 0.621 45.275 45.100 -0.744 0.000 1.149 77 G HN 0.745 nan 8.290 nan 0.000 0.512 78 K N -1.457 118.311 120.400 -1.053 0.000 2.441 78 K HA 0.774 5.094 4.320 -0.000 0.000 0.288 78 K C -1.051 175.386 176.600 -0.272 0.000 0.692 78 K CA 0.141 56.160 56.287 -0.445 0.000 0.566 78 K CB 0.380 32.768 32.500 -0.186 0.000 1.286 78 K HN 1.382 nan 8.250 nan 0.000 0.371 79 A N 0.802 123.590 122.820 -0.053 0.000 2.539 79 A HA 0.617 4.937 4.320 -0.000 0.000 0.296 79 A C -1.838 175.794 177.584 0.082 0.000 1.073 79 A CA -0.427 51.656 52.037 0.076 0.000 0.700 79 A CB 1.394 20.455 19.000 0.102 0.000 1.296 79 A HN 0.482 nan 8.150 nan 0.000 0.405 80 D N 1.456 121.957 120.400 0.168 0.000 2.513 80 D HA 0.414 5.054 4.640 -0.000 0.000 0.295 80 D C 0.494 176.776 176.300 -0.030 0.000 1.202 80 D CA -0.195 53.862 54.000 0.096 0.000 0.849 80 D CB 0.804 41.716 40.800 0.186 0.000 1.116 80 D HN 0.628 nan 8.370 nan 0.000 0.502 81 R N -0.825 119.631 120.500 -0.073 0.000 3.682 81 R HA -0.303 4.037 4.340 -0.000 0.000 0.519 81 R C 0.952 177.064 176.300 -0.313 0.000 0.241 81 R CA 1.865 57.868 56.100 -0.161 0.000 1.619 81 R CB -1.243 28.959 30.300 -0.163 0.000 0.923 81 R HN 0.257 nan 8.270 nan 0.000 0.598 82 V N -3.016 116.624 119.914 -0.458 0.000 5.313 82 V HA 0.442 4.562 4.120 -0.000 0.000 0.120 82 V C 0.611 176.069 176.094 -1.060 0.000 1.155 82 V CA 0.181 62.046 62.300 -0.726 0.000 1.083 82 V CB -0.108 31.294 31.823 -0.702 0.000 1.455 82 V HN 1.330 nan 8.190 nan 0.000 0.640 83 G N 1.090 109.193 108.800 -1.162 0.000 2.797 83 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 83 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 83 G C -1.037 172.946 174.900 -1.528 0.000 1.452 83 G CA 0.091 44.428 45.100 -1.272 0.000 0.986 83 G HN 0.505 nan 8.290 nan 0.000 0.595 84 F N 1.545 121.301 119.950 -0.324 0.000 2.620 84 F HA 1.024 5.551 4.527 -0.000 0.000 0.320 84 F C 0.559 176.582 175.800 0.372 0.000 1.069 84 F CA -1.032 56.983 58.000 0.025 0.000 0.953 84 F CB 2.224 41.230 39.000 0.009 0.000 1.322 84 F HN 0.792 nan 8.300 nan 0.000 0.479 85 R N 0.911 121.747 120.500 0.560 0.000 4.605 85 R HA 0.278 4.618 4.340 -0.000 0.000 0.242 85 R C -2.554 173.981 176.300 0.391 0.000 0.928 85 R CA -1.489 54.854 56.100 0.405 0.000 0.997 85 R CB -0.256 30.248 30.300 0.340 0.000 1.359 85 R HN 0.700 nan 8.270 nan 0.000 0.578 86 F N 1.153 121.164 119.950 0.101 0.000 2.680 86 F HA 0.171 4.698 4.527 -0.000 0.000 0.315 86 F C 1.075 176.893 175.800 0.031 0.000 1.099 86 F CA -0.053 57.980 58.000 0.055 0.000 1.033 86 F CB 0.966 40.010 39.000 0.073 0.000 1.285 86 F HN 0.706 nan 8.300 nan 0.000 0.457 87 E N 1.762 121.791 120.200 -0.285 0.000 2.070 87 E HA -0.145 4.205 4.350 -0.000 0.000 0.197 87 E C 0.451 177.162 176.600 0.185 0.000 1.004 87 E CA 2.012 58.361 56.400 -0.086 0.000 0.805 87 E CB -0.352 29.207 29.700 -0.235 0.000 0.744 87 E HN 0.563 nan 8.360 nan 0.000 0.451 88 D N 0.354 121.073 120.400 0.532 0.000 2.423 88 D HA 0.136 4.776 4.640 -0.000 0.000 0.255 88 D C 0.492 176.967 176.300 0.290 0.000 1.174 88 D CA -0.081 54.159 54.000 0.400 0.000 1.008 88 D CB 0.782 41.828 40.800 0.410 0.000 1.101 88 D HN 0.200 nan 8.370 nan 0.000 0.516 89 G N 1.078 109.948 108.800 0.116 0.000 2.635 89 G HA2 0.173 4.133 3.960 -0.000 0.000 0.289 89 G HA3 0.173 4.133 3.960 -0.000 0.000 0.289 89 G C -0.031 174.852 174.900 -0.028 0.000 0.705 89 G CA 0.168 45.297 45.100 0.048 0.000 2.034 89 G HN 0.389 nan 8.290 nan 0.000 0.519 90 K N 1.206 121.598 120.400 -0.013 0.000 2.570 90 K HA 0.129 4.449 4.320 -0.000 0.000 0.256 90 K C 0.477 177.104 176.600 0.046 0.000 0.939 90 K CA -0.857 55.369 56.287 -0.101 0.000 0.833 90 K CB 2.139 34.379 32.500 -0.434 0.000 1.318 90 K HN 0.219 nan 8.250 nan 0.000 0.433 91 K N 1.028 121.458 120.400 0.050 0.000 1.965 91 K HA -0.046 4.274 4.320 -0.000 0.000 0.218 91 K C -0.395 176.363 176.600 0.263 0.000 1.048 91 K CA 1.726 58.094 56.287 0.134 0.000 0.960 91 K CB -0.112 32.425 32.500 0.062 0.000 0.732 91 K HN 0.422 nan 8.250 nan 0.000 0.444 92 V N 1.022 121.067 119.914 0.218 0.000 3.605 92 V HA -0.262 3.858 4.120 -0.000 0.000 0.507 92 V C -0.509 175.772 176.094 0.311 0.000 0.682 92 V CA 0.907 63.360 62.300 0.256 0.000 2.051 92 V CB -0.997 31.026 31.823 0.334 0.000 2.472 92 V HN 0.439 nan 8.190 nan 0.000 0.509 93 R N 4.485 125.071 120.500 0.143 0.000 2.457 93 R HA 0.811 5.151 4.340 -0.000 0.000 0.284 93 R C -0.422 175.834 176.300 -0.073 0.000 1.024 93 R CA -0.379 55.611 56.100 -0.183 0.000 1.025 93 R CB 1.090 31.172 30.300 -0.363 0.000 1.063 93 R HN 0.752 nan 8.270 nan 0.000 0.493 94 F N -0.638 119.167 119.950 -0.241 0.000 2.585 94 F HA 0.441 4.968 4.527 -0.000 0.000 0.319 94 F C -1.044 174.679 175.800 -0.128 0.000 1.165 94 F CA -1.810 56.132 58.000 -0.096 0.000 0.949 94 F CB 0.531 39.536 39.000 0.008 0.000 1.218 94 F HN 0.217 nan 8.300 nan 0.000 0.453 95 F N 3.929 123.901 119.950 0.035 0.000 2.612 95 F HA 0.146 4.673 4.527 -0.000 0.000 0.389 95 F C 1.173 177.001 175.800 0.047 0.000 1.055 95 F CA -0.134 57.852 58.000 -0.023 0.000 1.232 95 F CB 0.160 39.151 39.000 -0.014 0.000 1.044 95 F HN 0.399 nan 8.300 nan 0.000 0.560 96 K N 1.546 122.015 120.400 0.115 0.000 2.159 96 K HA 0.074 4.394 4.320 -0.000 0.000 0.242 96 K C 1.307 177.980 176.600 0.122 0.000 1.043 96 K CA 0.842 57.198 56.287 0.115 0.000 0.856 96 K CB 0.103 32.618 32.500 0.024 0.000 1.072 96 K HN 0.852 nan 8.250 nan 0.000 0.514 97 S N -0.571 115.183 115.700 0.090 0.000 1.703 97 S HA -0.328 4.142 4.470 -0.000 0.000 0.232 97 S C 0.711 175.343 174.600 0.053 0.000 0.865 97 S CA 1.906 60.139 58.200 0.056 0.000 1.462 97 S CB -1.717 61.503 63.200 0.034 0.000 1.879 97 S HN 0.810 nan 8.310 nan 0.000 0.532 98 N N 0.638 119.383 118.700 0.076 0.000 2.171 98 N HA 0.458 5.198 4.740 -0.000 0.000 0.212 98 N C 0.351 175.908 175.510 0.078 0.000 1.184 98 N CA 0.639 53.720 53.050 0.052 0.000 0.888 98 N CB 0.416 38.914 38.487 0.018 0.000 1.038 98 N HN 0.832 nan 8.380 nan 0.000 0.517 99 S N 0.025 115.818 115.700 0.155 0.000 3.486 99 S HA -0.234 4.236 4.470 -0.000 0.000 0.371 99 S C 1.037 175.716 174.600 0.132 0.000 1.001 99 S CA 1.066 59.363 58.200 0.162 0.000 1.164 99 S CB -1.308 61.866 63.200 -0.045 0.000 0.911 99 S HN 0.614 nan 8.310 nan 0.000 0.472 100 E N 1.449 121.774 120.200 0.208 0.000 2.160 100 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 100 E C 0.484 177.217 176.600 0.221 0.000 0.991 100 E CA 1.516 58.014 56.400 0.164 0.000 0.810 100 E CB -0.304 29.455 29.700 0.099 0.000 0.742 100 E HN 0.649 nan 8.360 nan 0.000 0.466 101 T N 0.390 115.163 114.554 0.365 0.000 2.183 101 T HA -0.243 4.107 4.350 -0.000 0.000 0.552 101 T C 0.008 174.895 174.700 0.313 0.000 0.866 101 T CA 0.539 62.844 62.100 0.341 0.000 2.936 101 T CB -1.303 67.682 68.868 0.195 0.000 1.770 101 T HN 0.327 nan 8.240 nan 0.000 0.456 102 I N 0.000 120.794 120.570 0.373 0.000 2.984 102 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 102 I CA 0.000 61.504 61.300 0.339 0.000 1.566 102 I CB 0.000 38.278 38.000 0.464 0.000 1.214 102 I HN 0.000 nan 8.210 nan 0.000 0.494