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 1h64_1_D DATA FIRST_RESID 3 DATA SEQUENCE ERPLDVIHRS LDKDVLVILK KGFEFRGRLI GYDIHLNVVL ADAEMIQDGE DATA SEQUENCE VVKRYGKIVI RGDNVLAISP T VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 E HA 0.000 nan 4.350 nan 0.000 0.000 3 E C 0.000 176.592 176.600 -0.014 0.000 0.000 3 E CA 0.000 56.394 56.400 -0.009 0.000 0.000 3 E CB 0.000 29.694 29.700 -0.009 0.000 0.000 4 R N 1.590 122.081 120.500 -0.015 0.000 2.679 4 R HA 0.139 4.480 4.340 0.001 0.000 0.269 4 R C -1.576 174.707 176.300 -0.029 0.000 1.076 4 R CA -1.367 54.721 56.100 -0.020 0.000 1.160 4 R CB 0.230 30.519 30.300 -0.019 0.000 1.054 4 R HN 0.133 nan 8.270 nan 0.000 0.507 5 P HA -0.241 nan 4.420 nan 0.000 0.215 5 P C 1.132 178.387 177.300 -0.075 0.000 1.163 5 P CA 1.234 64.306 63.100 -0.046 0.000 0.894 5 P CB 0.133 31.812 31.700 -0.035 0.000 0.791 6 L N -0.474 120.706 121.223 -0.072 0.000 2.083 6 L HA -0.164 4.176 4.340 0.001 0.000 0.209 6 L C 1.769 178.579 176.870 -0.100 0.000 1.083 6 L CA 2.031 56.805 54.840 -0.110 0.000 0.752 6 L CB -1.631 40.398 42.059 -0.051 0.000 0.899 6 L HN 0.076 nan 8.230 nan 0.000 0.433 7 D N -0.386 119.986 120.400 -0.046 0.000 2.097 7 D HA -0.139 4.502 4.640 0.001 0.000 0.195 7 D C 2.339 178.634 176.300 -0.008 0.000 0.989 7 D CA 0.958 54.955 54.000 -0.006 0.000 0.827 7 D CB -0.096 40.702 40.800 -0.003 0.000 0.966 7 D HN 0.145 nan 8.370 nan 0.000 0.456 8 V N 1.715 121.603 119.914 -0.043 0.000 2.407 8 V HA -0.211 3.910 4.120 0.001 0.000 0.248 8 V C 2.451 178.490 176.094 -0.091 0.000 1.055 8 V CA 0.961 63.230 62.300 -0.051 0.000 1.049 8 V CB -0.250 31.543 31.823 -0.050 0.000 0.662 8 V HN 0.158 nan 8.190 nan 0.000 0.455 9 I N 0.083 120.554 120.570 -0.166 0.000 2.163 9 I HA -0.213 3.958 4.170 0.001 0.000 0.240 9 I C 2.453 178.390 176.117 -0.300 0.000 1.081 9 I CA 2.118 63.244 61.300 -0.290 0.000 1.353 9 I CB -1.623 36.070 38.000 -0.511 0.000 1.054 9 I HN 0.410 nan 8.210 nan 0.000 0.407 10 H N 1.879 120.722 119.070 -0.377 0.000 2.353 10 H HA -0.146 4.410 4.556 0.000 0.000 0.298 10 H C 2.274 177.598 175.328 -0.007 0.000 1.103 10 H CA 1.933 57.923 56.048 -0.097 0.000 1.293 10 H CB -0.003 29.774 29.762 0.026 0.000 1.372 10 H HN 0.172 nan 8.280 nan 0.000 0.501 11 R N -0.529 119.927 120.500 -0.073 0.000 2.235 11 R HA 0.024 4.364 4.340 0.001 0.000 0.213 11 R C 1.703 177.945 176.300 -0.097 0.000 1.059 11 R CA 0.967 57.011 56.100 -0.093 0.000 0.997 11 R CB 0.217 30.506 30.300 -0.019 0.000 0.884 11 R HN 0.230 nan 8.270 nan 0.000 0.462 12 S N 0.695 116.339 115.700 -0.093 0.000 2.593 12 S HA 0.143 4.614 4.470 0.001 0.000 0.217 12 S C 0.659 175.227 174.600 -0.055 0.000 0.966 12 S CA -0.148 58.013 58.200 -0.065 0.000 0.914 12 S CB 0.088 63.254 63.200 -0.058 0.000 0.776 12 S HN 0.179 nan 8.310 nan 0.000 0.523 13 L N 2.498 123.674 121.223 -0.078 0.000 2.543 13 L HA -0.055 4.285 4.340 0.001 0.000 0.285 13 L C 0.593 177.440 176.870 -0.039 0.000 1.236 13 L CA 0.259 55.073 54.840 -0.043 0.000 0.871 13 L CB 0.051 42.058 42.059 -0.086 0.000 1.121 13 L HN 0.190 nan 8.230 nan 0.000 0.501 14 D N 0.131 120.522 120.400 -0.015 0.000 2.978 14 D HA -0.184 4.457 4.640 0.001 0.000 0.205 14 D C -0.046 176.248 176.300 -0.010 0.000 1.093 14 D CA 1.398 55.391 54.000 -0.012 0.000 1.006 14 D CB -0.583 40.206 40.800 -0.018 0.000 1.116 14 D HN 0.535 nan 8.370 nan 0.000 0.419 15 K N 0.141 120.533 120.400 -0.012 0.000 2.238 15 K HA 0.453 4.774 4.320 0.001 0.000 0.239 15 K C -0.406 176.193 176.600 -0.001 0.000 0.987 15 K CA -0.894 55.388 56.287 -0.008 0.000 0.857 15 K CB 1.301 33.792 32.500 -0.016 0.000 1.154 15 K HN -0.124 nan 8.250 nan 0.000 0.439 16 D N 1.367 121.769 120.400 0.004 0.000 2.390 16 D HA 0.210 4.851 4.640 0.001 0.000 0.249 16 D C -0.855 175.451 176.300 0.010 0.000 1.144 16 D CA -0.180 53.827 54.000 0.012 0.000 0.880 16 D CB 0.737 41.546 40.800 0.015 0.000 1.182 16 D HN 0.310 nan 8.370 nan 0.000 0.451 17 V N 1.487 121.412 119.914 0.017 0.000 3.130 17 V HA 0.681 4.802 4.120 0.001 0.000 0.310 17 V C -1.363 174.750 176.094 0.031 0.000 1.158 17 V CA -1.195 61.114 62.300 0.015 0.000 1.029 17 V CB 1.665 33.490 31.823 0.004 0.000 1.057 17 V HN 0.459 nan 8.190 nan 0.000 0.436 18 L N 2.712 123.951 121.223 0.026 0.000 2.305 18 L HA 0.800 5.141 4.340 0.001 0.000 0.284 18 L C -0.722 176.167 176.870 0.032 0.000 1.013 18 L CA -0.224 54.638 54.840 0.036 0.000 0.819 18 L CB 1.635 43.707 42.059 0.022 0.000 1.227 18 L HN 0.646 nan 8.230 nan 0.000 0.417 19 V N 7.054 127.003 119.914 0.060 0.000 2.313 19 V HA 0.410 4.531 4.120 0.001 0.000 0.278 19 V C 0.259 176.356 176.094 0.005 0.000 1.017 19 V CA -0.403 61.927 62.300 0.050 0.000 0.823 19 V CB 1.065 32.953 31.823 0.108 0.000 1.010 19 V HN 0.604 nan 8.190 nan 0.000 0.443 20 I N 6.166 126.714 120.570 -0.037 0.000 2.325 20 I HA 0.352 4.523 4.170 0.001 0.000 0.291 20 I C -0.115 175.923 176.117 -0.133 0.000 1.019 20 I CA -0.156 61.090 61.300 -0.090 0.000 1.302 20 I CB 0.999 38.965 38.000 -0.055 0.000 1.401 20 I HN 0.361 nan 8.210 nan 0.000 0.485 21 L N 6.684 127.748 121.223 -0.265 0.000 2.360 21 L HA 0.364 4.704 4.340 0.001 0.000 0.271 21 L C 0.924 177.686 176.870 -0.180 0.000 1.057 21 L CA -0.900 53.765 54.840 -0.291 0.000 0.803 21 L CB 1.087 42.754 42.059 -0.653 0.000 1.207 21 L HN 0.613 nan 8.230 nan 0.000 0.445 22 K N 0.806 121.146 120.400 -0.099 0.000 3.165 22 K HA 0.136 4.457 4.320 0.001 0.000 0.270 22 K C 0.118 176.718 176.600 0.000 0.000 1.111 22 K CA -0.035 56.230 56.287 -0.038 0.000 1.216 22 K CB 0.094 32.584 32.500 -0.017 0.000 1.229 22 K HN 0.432 nan 8.250 nan 0.000 0.435 23 K N -0.087 120.317 120.400 0.006 0.000 2.481 23 K HA 0.095 4.416 4.320 0.001 0.000 0.210 23 K C 0.711 177.455 176.600 0.240 0.000 1.161 23 K CA 0.591 56.974 56.287 0.160 0.000 1.023 23 K CB 1.497 34.218 32.500 0.369 0.000 0.971 23 K HN 0.558 nan 8.250 nan 0.000 0.577 24 G N 1.929 110.818 108.800 0.149 0.000 2.195 24 G HA2 -0.241 3.719 3.960 0.001 0.000 0.224 24 G HA3 -0.241 3.719 3.960 0.001 0.000 0.224 24 G C 0.008 175.039 174.900 0.217 0.000 0.990 24 G CA 0.331 45.521 45.100 0.150 0.000 0.639 24 G HN 0.256 nan 8.290 nan 0.000 0.514 25 F N 0.458 120.360 119.950 -0.080 0.000 2.764 25 F HA 0.948 5.474 4.527 -0.001 0.000 0.347 25 F C -0.281 175.429 175.800 -0.150 0.000 1.151 25 F CA -1.422 56.506 58.000 -0.120 0.000 1.021 25 F CB 0.795 39.696 39.000 -0.165 0.000 1.438 25 F HN 0.385 nan 8.300 nan 0.000 0.516 26 E N -0.185 119.902 120.200 -0.189 0.000 2.449 26 E HA 0.571 4.922 4.350 0.001 0.000 0.278 26 E C -2.189 174.254 176.600 -0.263 0.000 0.992 26 E CA -0.841 55.388 56.400 -0.285 0.000 0.807 26 E CB 2.736 32.385 29.700 -0.086 0.000 1.350 26 E HN 0.557 nan 8.360 nan 0.000 0.462 27 F N 0.060 119.997 119.950 -0.023 0.000 2.546 27 F HA 0.584 5.109 4.527 -0.004 0.000 0.320 27 F C 0.151 175.968 175.800 0.029 0.000 1.076 27 F CA -0.913 57.109 58.000 0.037 0.000 0.928 27 F CB 2.559 41.558 39.000 -0.002 0.000 1.189 27 F HN 0.339 nan 8.300 nan 0.000 0.465 28 R N 1.611 122.274 120.500 0.271 0.000 2.621 28 R HA 0.805 5.146 4.340 0.001 0.000 0.284 28 R C -0.895 175.489 176.300 0.140 0.000 0.998 28 R CA -0.479 55.714 56.100 0.154 0.000 0.895 28 R CB 2.043 32.409 30.300 0.110 0.000 1.195 28 R HN 0.901 nan 8.270 nan 0.000 0.450 29 G N 2.199 111.053 108.800 0.090 0.000 2.340 29 G HA2 0.162 4.122 3.960 0.001 0.000 0.299 29 G HA3 0.162 4.122 3.960 0.001 0.000 0.299 29 G C -1.862 173.062 174.900 0.040 0.000 1.291 29 G CA -1.019 44.122 45.100 0.068 0.000 0.841 29 G HN 0.534 nan 8.290 nan 0.000 0.500 30 R N -0.115 120.403 120.500 0.030 0.000 2.254 30 R HA 0.532 4.873 4.340 0.001 0.000 0.318 30 R C -0.592 175.715 176.300 0.012 0.000 1.031 30 R CA -0.674 55.438 56.100 0.018 0.000 0.905 30 R CB 0.904 31.213 30.300 0.016 0.000 1.050 30 R HN 0.442 nan 8.270 nan 0.000 0.456 31 L N 7.713 128.943 121.223 0.012 0.000 2.385 31 L HA 0.167 4.508 4.340 0.001 0.000 0.281 31 L C 0.527 177.414 176.870 0.027 0.000 1.106 31 L CA 0.527 55.379 54.840 0.020 0.000 0.856 31 L CB 0.659 42.731 42.059 0.021 0.000 1.186 31 L HN 0.800 nan 8.230 nan 0.000 0.453 32 I N 1.737 122.322 120.570 0.026 0.000 4.082 32 I HA 0.659 4.830 4.170 0.001 0.000 0.337 32 I C 0.576 176.707 176.117 0.022 0.000 1.352 32 I CA 0.039 61.350 61.300 0.019 0.000 1.097 32 I CB 0.079 38.081 38.000 0.002 0.000 1.048 32 I HN 0.604 nan 8.210 nan 0.000 0.393 33 G N 1.009 109.844 108.800 0.059 0.000 2.466 33 G HA2 0.517 4.478 3.960 0.001 0.000 0.291 33 G HA3 0.517 4.478 3.960 0.001 0.000 0.291 33 G C -1.858 173.113 174.900 0.119 0.000 1.460 33 G CA -0.286 44.826 45.100 0.020 0.000 0.791 33 G HN 0.396 nan 8.290 nan 0.000 0.505 34 Y N -1.201 119.098 120.300 -0.002 0.000 2.814 34 Y HA 0.740 5.289 4.550 -0.001 0.000 0.348 34 Y C -1.572 174.325 175.900 -0.005 0.000 1.245 34 Y CA -0.945 57.153 58.100 -0.003 0.000 1.086 34 Y CB 0.873 39.335 38.460 0.003 0.000 1.373 34 Y HN 0.919 nan 8.280 nan 0.000 0.451 35 D N 0.374 120.868 120.400 0.157 0.000 2.592 35 D HA 0.323 4.964 4.640 0.001 0.000 0.263 35 D C 0.761 177.129 176.300 0.113 0.000 1.132 35 D CA -0.442 53.574 54.000 0.027 0.000 0.996 35 D CB 0.887 41.672 40.800 -0.026 0.000 1.442 35 D HN 0.955 nan 8.370 nan 0.000 0.486 36 I N -2.361 118.161 120.570 -0.080 0.000 2.700 36 I HA -0.144 4.027 4.170 0.001 0.000 0.261 36 I C 0.648 176.669 176.117 -0.160 0.000 1.219 36 I CA 0.962 62.186 61.300 -0.126 0.000 1.463 36 I CB -0.502 37.366 38.000 -0.221 0.000 1.092 36 I HN 0.256 nan 8.210 nan 0.000 0.452 37 H N 1.451 120.557 119.070 0.059 0.000 2.539 37 H HA 0.262 4.822 4.556 0.008 0.000 0.267 37 H C 0.793 176.145 175.328 0.039 0.000 0.982 37 H CA 0.134 56.204 56.048 0.037 0.000 1.146 37 H CB 0.442 30.219 29.762 0.024 0.000 1.382 37 H HN 0.301 nan 8.280 nan 0.000 0.577 38 L N 0.422 121.723 121.223 0.131 0.000 4.351 38 L HA -0.233 4.107 4.340 0.001 0.000 0.410 38 L C -0.186 176.742 176.870 0.096 0.000 1.150 38 L CA 0.233 55.131 54.840 0.097 0.000 0.961 38 L CB -2.053 40.038 42.059 0.053 0.000 2.130 38 L HN 0.272 nan 8.230 nan 0.000 0.787 39 N N 0.281 119.054 118.700 0.121 0.000 2.530 39 N HA 0.682 5.423 4.740 0.001 0.000 0.273 39 N C 0.169 175.730 175.510 0.085 0.000 1.173 39 N CA 0.371 53.469 53.050 0.080 0.000 0.967 39 N CB 1.676 40.211 38.487 0.081 0.000 1.109 39 N HN 0.216 nan 8.380 nan 0.000 0.453 40 V N -1.508 118.429 119.914 0.038 0.000 3.078 40 V HA 0.700 4.821 4.120 0.001 0.000 0.311 40 V C -0.435 175.648 176.094 -0.019 0.000 1.138 40 V CA -0.906 61.422 62.300 0.046 0.000 1.007 40 V CB 1.880 33.724 31.823 0.035 0.000 1.045 40 V HN 0.213 nan 8.190 nan 0.000 0.432 41 V N 3.498 123.408 119.914 -0.006 0.000 2.495 41 V HA 0.621 4.742 4.120 0.001 0.000 0.298 41 V C -0.312 175.757 176.094 -0.041 0.000 1.031 41 V CA -0.420 61.854 62.300 -0.044 0.000 0.871 41 V CB 1.435 33.241 31.823 -0.029 0.000 0.988 41 V HN 0.816 nan 8.190 nan 0.000 0.432 42 L N 3.531 124.708 121.223 -0.077 0.000 2.370 42 L HA 0.921 5.262 4.340 0.001 0.000 0.266 42 L C -0.033 176.819 176.870 -0.029 0.000 1.002 42 L CA -0.696 54.113 54.840 -0.051 0.000 0.818 42 L CB 2.173 44.184 42.059 -0.079 0.000 1.325 42 L HN 0.734 nan 8.230 nan 0.000 0.418 43 A N 0.661 123.482 122.820 0.002 0.000 2.355 43 A HA 0.592 4.912 4.320 0.001 0.000 0.324 43 A C -0.541 177.067 177.584 0.040 0.000 1.117 43 A CA -0.403 51.645 52.037 0.019 0.000 0.785 43 A CB 0.779 19.787 19.000 0.014 0.000 1.254 43 A HN 0.885 nan 8.150 nan 0.000 0.453 44 D N -0.511 119.923 120.400 0.055 0.000 2.697 44 D HA -0.156 4.485 4.640 0.001 0.000 0.238 44 D C 0.337 176.693 176.300 0.092 0.000 1.152 44 D CA 1.415 55.454 54.000 0.065 0.000 0.666 44 D CB -1.402 39.425 40.800 0.044 0.000 1.037 44 D HN 1.017 nan 8.370 nan 0.000 0.423 45 A N 0.678 123.582 122.820 0.140 0.000 2.302 45 A HA 0.543 4.863 4.320 0.001 0.000 0.285 45 A C 0.409 178.166 177.584 0.290 0.000 1.105 45 A CA -0.326 51.832 52.037 0.202 0.000 0.816 45 A CB 1.077 20.183 19.000 0.176 0.000 1.067 45 A HN 0.168 nan 8.150 nan 0.000 0.489 46 E N 1.236 121.620 120.200 0.305 0.000 2.218 46 E HA 0.320 4.671 4.350 0.001 0.000 0.263 46 E C -1.030 175.795 176.600 0.375 0.000 0.879 46 E CA -0.319 56.248 56.400 0.277 0.000 0.762 46 E CB 2.038 31.831 29.700 0.155 0.000 1.166 46 E HN 0.721 nan 8.360 nan 0.000 0.415 47 M N 4.951 124.793 119.600 0.403 0.000 2.120 47 M HA 0.354 4.834 4.480 0.001 0.000 0.354 47 M C -1.343 175.032 176.300 0.124 0.000 1.287 47 M CA -0.157 55.303 55.300 0.267 0.000 1.103 47 M CB 0.289 33.082 32.600 0.323 0.000 1.623 47 M HN 0.536 nan 8.290 nan 0.000 0.471 48 I N 4.828 125.449 120.570 0.084 0.000 2.404 48 I HA 0.346 4.516 4.170 0.001 0.000 0.293 48 I C -0.524 175.642 176.117 0.082 0.000 0.992 48 I CA -0.575 60.766 61.300 0.068 0.000 1.149 48 I CB 1.927 39.962 38.000 0.059 0.000 1.315 48 I HN 0.670 nan 8.210 nan 0.000 0.446 49 Q N 5.018 124.842 119.800 0.040 0.000 2.275 49 Q HA 0.210 4.551 4.340 0.001 0.000 0.266 49 Q C -1.234 174.775 176.000 0.015 0.000 1.002 49 Q CA -0.573 55.248 55.803 0.030 0.000 0.761 49 Q CB 1.652 30.356 28.738 -0.057 0.000 1.255 49 Q HN 0.615 nan 8.270 nan 0.000 0.446 50 D N 2.367 122.783 120.400 0.027 0.000 2.772 50 D HA -0.222 4.419 4.640 0.001 0.000 0.233 50 D C 0.699 177.006 176.300 0.013 0.000 1.143 50 D CA 1.474 55.483 54.000 0.015 0.000 0.700 50 D CB -1.101 39.701 40.800 0.003 0.000 1.076 50 D HN 1.108 nan 8.370 nan 0.000 0.430 51 G N -0.321 108.491 108.800 0.019 0.000 2.205 51 G HA2 -0.334 3.627 3.960 0.001 0.000 0.261 51 G HA3 -0.334 3.627 3.960 0.001 0.000 0.261 51 G C 0.052 174.962 174.900 0.016 0.000 0.980 51 G CA 0.683 45.793 45.100 0.017 0.000 0.632 51 G HN 0.507 nan 8.290 nan 0.000 0.533 52 E N -0.216 119.992 120.200 0.013 0.000 2.195 52 E HA 0.523 4.874 4.350 0.001 0.000 0.271 52 E C -0.114 176.494 176.600 0.015 0.000 0.923 52 E CA -0.971 55.435 56.400 0.010 0.000 0.790 52 E CB 2.578 32.278 29.700 0.000 0.000 1.155 52 E HN 0.065 nan 8.360 nan 0.000 0.402 53 V N 3.509 123.433 119.914 0.018 0.000 2.446 53 V HA -0.031 4.089 4.120 0.001 0.000 0.276 53 V C 1.106 177.205 176.094 0.007 0.000 1.030 53 V CA 0.200 62.516 62.300 0.026 0.000 1.033 53 V CB 0.587 32.426 31.823 0.027 0.000 0.993 53 V HN 0.660 nan 8.190 nan 0.000 0.477 54 V N 1.872 121.790 119.914 0.006 0.000 3.661 54 V HA 0.444 4.565 4.120 0.001 0.000 0.271 54 V C 0.523 176.600 176.094 -0.029 0.000 1.315 54 V CA 0.389 62.679 62.300 -0.018 0.000 1.072 54 V CB -0.432 31.368 31.823 -0.038 0.000 0.830 54 V HN 0.774 nan 8.190 nan 0.000 0.443 55 K N 0.283 120.672 120.400 -0.019 0.000 2.568 55 K HA 0.691 5.012 4.320 0.001 0.000 0.273 55 K C -1.299 175.196 176.600 -0.176 0.000 0.951 55 K CA -0.700 55.511 56.287 -0.128 0.000 0.854 55 K CB 2.868 35.306 32.500 -0.104 0.000 1.424 55 K HN 0.122 nan 8.250 nan 0.000 0.427 56 R N 1.454 121.717 120.500 -0.395 0.000 2.686 56 R HA 0.487 4.828 4.340 0.001 0.000 0.283 56 R C -1.400 174.591 176.300 -0.516 0.000 0.978 56 R CA -0.922 55.018 56.100 -0.267 0.000 0.897 56 R CB 1.564 31.803 30.300 -0.102 0.000 1.192 56 R HN 0.504 nan 8.270 nan 0.000 0.457 57 Y N -1.030 119.312 120.300 0.069 0.000 2.442 57 Y HA 0.315 4.867 4.550 0.004 0.000 0.344 57 Y C 1.181 177.094 175.900 0.022 0.000 0.976 57 Y CA -0.811 57.315 58.100 0.043 0.000 1.040 57 Y CB 2.121 40.601 38.460 0.034 0.000 1.228 57 Y HN 0.833 nan 8.280 nan 0.000 0.451 58 G N 1.491 110.382 108.800 0.152 0.000 2.404 58 G HA2 -0.073 3.888 3.960 0.001 0.000 0.215 58 G HA3 -0.073 3.888 3.960 0.001 0.000 0.215 58 G C 0.033 174.980 174.900 0.078 0.000 1.174 58 G CA 0.581 45.733 45.100 0.087 0.000 0.780 58 G HN 0.416 nan 8.290 nan 0.000 0.537 59 K N -0.846 119.602 120.400 0.081 0.000 2.525 59 K HA 0.638 4.959 4.320 0.001 0.000 0.254 59 K C -2.165 174.424 176.600 -0.018 0.000 0.934 59 K CA -0.799 55.503 56.287 0.024 0.000 0.802 59 K CB 2.174 34.679 32.500 0.009 0.000 1.295 59 K HN 0.073 nan 8.250 nan 0.000 0.433 60 I N 3.518 124.024 120.570 -0.105 0.000 2.692 60 I HA 0.326 4.497 4.170 0.001 0.000 0.293 60 I C -1.601 174.376 176.117 -0.234 0.000 1.200 60 I CA -0.912 60.246 61.300 -0.237 0.000 1.036 60 I CB 2.055 39.755 38.000 -0.500 0.000 1.258 60 I HN 0.337 nan 8.210 nan 0.000 0.421 61 V N 8.043 127.836 119.914 -0.201 0.000 2.350 61 V HA 0.449 4.570 4.120 0.001 0.000 0.276 61 V C 0.025 176.005 176.094 -0.190 0.000 1.028 61 V CA -0.328 61.882 62.300 -0.151 0.000 0.860 61 V CB 1.268 33.039 31.823 -0.088 0.000 0.990 61 V HN 0.434 nan 8.190 nan 0.000 0.453 62 I N 5.265 125.721 120.570 -0.190 0.000 2.354 62 I HA 0.464 4.634 4.170 0.001 0.000 0.292 62 I C 0.541 176.622 176.117 -0.061 0.000 0.989 62 I CA -0.522 60.676 61.300 -0.171 0.000 1.188 62 I CB 1.296 39.158 38.000 -0.230 0.000 1.342 62 I HN 0.463 nan 8.210 nan 0.000 0.457 63 R N 3.849 124.333 120.500 -0.028 0.000 2.347 63 R HA 0.160 4.500 4.340 0.001 0.000 0.304 63 R C 1.331 177.638 176.300 0.013 0.000 1.072 63 R CA -0.000 56.100 56.100 -0.000 0.000 0.980 63 R CB 0.858 31.159 30.300 0.001 0.000 0.986 63 R HN 0.931 nan 8.270 nan 0.000 0.448 64 G N 2.002 110.819 108.800 0.029 0.000 2.462 64 G HA2 -0.310 3.651 3.960 0.001 0.000 0.220 64 G HA3 -0.310 3.651 3.960 0.001 0.000 0.220 64 G C 0.990 175.904 174.900 0.022 0.000 1.121 64 G CA 0.705 45.825 45.100 0.034 0.000 0.758 64 G HN 0.670 nan 8.290 nan 0.000 0.559 65 D N 0.625 121.034 120.400 0.016 0.000 2.265 65 D HA -0.081 4.560 4.640 0.001 0.000 0.208 65 D C 1.795 178.099 176.300 0.007 0.000 0.977 65 D CA 0.788 54.792 54.000 0.008 0.000 0.871 65 D CB -0.067 40.732 40.800 -0.002 0.000 0.925 65 D HN 0.230 nan 8.370 nan 0.000 0.485 66 N N -0.458 118.247 118.700 0.009 0.000 2.270 66 N HA 0.038 4.779 4.740 0.001 0.000 0.198 66 N C -0.609 174.890 175.510 -0.019 0.000 1.117 66 N CA -0.001 53.051 53.050 0.003 0.000 0.845 66 N CB 1.246 39.744 38.487 0.019 0.000 0.980 66 N HN 0.057 nan 8.380 nan 0.000 0.486 67 V N 2.031 121.938 119.914 -0.011 0.000 2.465 67 V HA 0.097 4.218 4.120 0.001 0.000 0.279 67 V C 1.295 177.375 176.094 -0.023 0.000 1.045 67 V CA -0.356 61.931 62.300 -0.021 0.000 0.938 67 V CB 1.925 33.745 31.823 -0.005 0.000 0.986 67 V HN 0.039 nan 8.190 nan 0.000 0.467 68 L N 5.141 126.342 121.223 -0.037 0.000 2.168 68 L HA 0.629 4.970 4.340 0.001 0.000 0.203 68 L C 0.727 177.584 176.870 -0.022 0.000 1.078 68 L CA 1.741 56.564 54.840 -0.028 0.000 0.780 68 L CB -0.004 42.034 42.059 -0.035 0.000 0.939 68 L HN 0.786 nan 8.230 nan 0.000 0.451 69 A N -1.192 121.613 122.820 -0.025 0.000 2.601 69 A HA 0.649 4.969 4.320 0.001 0.000 0.291 69 A C -1.548 176.025 177.584 -0.018 0.000 1.075 69 A CA -0.473 51.552 52.037 -0.020 0.000 0.671 69 A CB 0.720 19.709 19.000 -0.018 0.000 1.277 69 A HN 0.021 nan 8.150 nan 0.000 0.417 70 I N 0.964 121.524 120.570 -0.018 0.000 2.499 70 I HA 0.544 4.715 4.170 0.001 0.000 0.288 70 I C -0.125 175.981 176.117 -0.018 0.000 1.048 70 I CA -0.438 60.852 61.300 -0.017 0.000 1.062 70 I CB 2.212 40.197 38.000 -0.026 0.000 1.238 70 I HN 0.507 nan 8.210 nan 0.000 0.426 71 S N 7.821 123.515 115.700 -0.011 0.000 2.605 71 S HA 0.561 5.031 4.470 0.001 0.000 0.308 71 S C -2.687 171.908 174.600 -0.009 0.000 1.113 71 S CA -1.558 56.635 58.200 -0.011 0.000 1.049 71 S CB 1.468 64.664 63.200 -0.007 0.000 1.001 71 S HN 0.319 nan 8.310 nan 0.000 0.480 72 P HA 0.155 nan 4.420 nan 0.000 0.276 72 P C 0.495 177.791 177.300 -0.006 0.000 1.264 72 P CA -0.094 62.998 63.100 -0.013 0.000 0.769 72 P CB 0.340 32.027 31.700 -0.021 0.000 0.840 73 T N 0.000 114.554 114.554 0.000 0.000 0.000 73 T HA 0.000 4.351 4.350 0.001 0.000 0.000 73 T CA 0.000 62.102 62.100 0.003 0.000 0.000 73 T CB 0.000 68.874 68.868 0.010 0.000 0.000 73 T HN 0.000 nan 8.240 nan 0.000 0.000