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_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 E N 0.809 121.020 120.200 0.018 0.000 2.030 2 E HA 0.007 4.357 4.350 -0.000 0.000 0.189 2 E C -0.006 176.608 176.600 0.024 0.000 0.974 2 E CA 1.386 57.800 56.400 0.023 0.000 0.807 2 E CB 0.203 29.919 29.700 0.028 0.000 0.771 2 E HN 0.885 nan 8.360 nan 0.000 0.451 3 T N 0.998 115.565 114.554 0.023 0.000 0.545 3 T HA -0.184 4.166 4.350 -0.000 0.000 0.773 3 T C -0.308 174.404 174.700 0.020 0.000 0.992 3 T CA 0.725 62.838 62.100 0.022 0.000 4.074 3 T CB -0.883 67.997 68.868 0.021 0.000 2.301 3 T HN 0.341 nan 8.240 nan 0.000 0.397 4 I N 1.417 121.997 120.570 0.017 0.000 3.279 4 I HA 0.937 5.107 4.170 -0.000 0.000 0.315 4 I C -0.854 175.261 176.117 -0.004 0.000 1.187 4 I CA -1.044 60.260 61.300 0.008 0.000 0.953 4 I CB 1.800 39.810 38.000 0.017 0.000 1.279 4 I HN 1.372 nan 8.210 nan 0.000 0.465 5 A N 2.718 125.525 122.820 -0.020 0.000 2.540 5 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 5 A C -1.431 176.128 177.584 -0.042 0.000 1.056 5 A CA -0.683 51.338 52.037 -0.027 0.000 0.700 5 A CB 1.585 20.571 19.000 -0.023 0.000 1.280 5 A HN 0.858 nan 8.150 nan 0.000 0.398 6 K N 1.337 121.717 120.400 -0.033 0.000 2.508 6 K HA 0.660 4.980 4.320 -0.000 0.000 0.260 6 K C -1.476 175.149 176.600 0.041 0.000 0.949 6 K CA -0.938 55.333 56.287 -0.027 0.000 0.834 6 K CB 1.957 34.415 32.500 -0.069 0.000 1.365 6 K HN 0.617 nan 8.250 nan 0.000 0.437 7 H N 2.107 121.148 119.070 -0.049 0.000 2.673 7 H HA 0.344 4.900 4.556 -0.000 0.000 0.293 7 H C -1.088 174.256 175.328 0.026 0.000 1.065 7 H CA -0.799 55.243 56.048 -0.010 0.000 1.236 7 H CB 0.590 30.348 29.762 -0.006 0.000 1.389 7 H HN 0.527 nan 8.280 nan 0.000 0.481 8 R N 3.306 123.995 120.500 0.314 0.000 2.428 8 R HA 0.242 4.582 4.340 -0.000 0.000 0.294 8 R C -0.128 176.323 176.300 0.251 0.000 1.000 8 R CA -0.715 55.488 56.100 0.172 0.000 0.960 8 R CB 0.807 30.988 30.300 -0.197 0.000 1.076 8 R HN 0.780 nan 8.270 nan 0.000 0.475 9 H N -1.308 117.946 119.070 0.307 0.000 2.880 9 H HA -0.150 4.406 4.556 -0.000 0.000 0.304 9 H C -0.502 174.779 175.328 -0.079 0.000 1.259 9 H CA 0.435 56.520 56.048 0.062 0.000 1.153 9 H CB -1.533 28.299 29.762 0.117 0.000 1.395 9 H HN 0.804 nan 8.280 nan 0.000 0.420 10 A N 0.953 123.624 122.820 -0.248 0.000 2.440 10 A HA 0.358 4.678 4.320 -0.000 0.000 0.251 10 A C 1.168 178.635 177.584 -0.194 0.000 1.089 10 A CA -0.261 51.472 52.037 -0.507 0.000 0.779 10 A CB 0.268 18.770 19.000 -0.830 0.000 1.022 10 A HN 0.408 nan 8.150 nan 0.000 0.492 11 R N 1.725 122.163 120.500 -0.103 0.000 4.263 11 R HA 0.193 4.533 4.340 -0.000 0.000 0.248 11 R C 0.458 176.727 176.300 -0.052 0.000 1.796 11 R CA 0.187 56.258 56.100 -0.049 0.000 1.518 11 R CB -0.021 30.274 30.300 -0.008 0.000 1.342 11 R HN 0.696 nan 8.270 nan 0.000 0.706 12 S N -1.547 114.106 115.700 -0.078 0.000 2.753 12 S HA 0.292 4.762 4.470 -0.000 0.000 0.302 12 S C 1.300 175.861 174.600 -0.065 0.000 1.104 12 S CA -0.256 57.908 58.200 -0.059 0.000 0.968 12 S CB 1.237 64.404 63.200 -0.056 0.000 1.278 12 S HN 0.271 nan 8.310 nan 0.000 0.549 13 S N 0.397 116.065 115.700 -0.052 0.000 2.452 13 S HA 0.549 5.019 4.470 -0.000 0.000 0.225 13 S C 1.208 175.774 174.600 -0.057 0.000 1.057 13 S CA 1.041 59.211 58.200 -0.050 0.000 0.949 13 S CB -0.263 62.917 63.200 -0.033 0.000 0.836 13 S HN 1.907 nan 8.310 nan 0.000 0.518 14 A N 0.615 123.406 122.820 -0.048 0.000 3.559 14 A HA -0.167 4.153 4.320 -0.000 0.000 0.196 14 A C 1.639 179.211 177.584 -0.020 0.000 1.297 14 A CA 0.838 52.852 52.037 -0.038 0.000 1.172 14 A CB -1.827 17.150 19.000 -0.037 0.000 0.815 14 A HN 0.391 nan 8.150 nan 0.000 0.393 15 Q N 0.405 120.195 119.800 -0.016 0.000 2.082 15 Q HA -0.308 4.032 4.340 -0.000 0.000 0.211 15 Q C 1.927 177.922 176.000 -0.008 0.000 1.002 15 Q CA 2.722 58.520 55.803 -0.008 0.000 0.868 15 Q CB -0.231 28.502 28.738 -0.008 0.000 0.931 15 Q HN 0.770 nan 8.270 nan 0.000 0.414 16 K N -0.749 119.642 120.400 -0.014 0.000 2.026 16 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 16 K C 2.099 178.691 176.600 -0.013 0.000 1.048 16 K CA 1.611 57.890 56.287 -0.013 0.000 0.929 16 K CB -0.102 32.388 32.500 -0.016 0.000 0.713 16 K HN 0.089 nan 8.250 nan 0.000 0.439 17 V N 1.675 121.577 119.914 -0.020 0.000 2.270 17 V HA -0.194 3.926 4.120 -0.000 0.000 0.245 17 V C 0.746 176.833 176.094 -0.011 0.000 1.043 17 V CA 1.345 63.632 62.300 -0.022 0.000 1.014 17 V CB -0.471 31.329 31.823 -0.039 0.000 0.645 17 V HN 0.307 nan 8.190 nan 0.000 0.447 18 R N 0.336 120.833 120.500 -0.005 0.000 2.488 18 R HA 0.266 4.606 4.340 -0.000 0.000 0.306 18 R C 0.068 176.373 176.300 0.008 0.000 1.271 18 R CA 0.122 56.227 56.100 0.008 0.000 1.022 18 R CB 0.155 30.466 30.300 0.018 0.000 1.054 18 R HN 0.265 nan 8.270 nan 0.000 0.500 19 L N 1.487 122.714 121.223 0.008 0.000 1.264 19 L HA -0.103 4.237 4.340 -0.000 0.000 0.095 19 L C 1.195 178.071 176.870 0.010 0.000 1.410 19 L CA 0.648 55.493 54.840 0.008 0.000 1.187 19 L CB -0.239 41.823 42.059 0.004 0.000 2.452 19 L HN 0.254 nan 8.230 nan 0.000 0.464 20 V N 0.818 120.736 119.914 0.007 0.000 2.307 20 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 20 V C 2.618 178.717 176.094 0.009 0.000 1.045 20 V CA 1.950 64.255 62.300 0.008 0.000 1.024 20 V CB -1.048 30.778 31.823 0.004 0.000 0.651 20 V HN 0.490 nan 8.190 nan 0.000 0.449 21 A N 0.338 123.161 122.820 0.006 0.000 1.917 21 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 21 A C 1.849 179.444 177.584 0.017 0.000 1.182 21 A CA 2.206 54.247 52.037 0.007 0.000 0.633 21 A CB -0.708 18.294 19.000 0.004 0.000 0.819 21 A HN 0.563 nan 8.150 nan 0.000 0.448 22 D N -0.308 120.104 120.400 0.020 0.000 2.378 22 D HA -0.017 4.623 4.640 -0.000 0.000 0.222 22 D C 1.524 177.836 176.300 0.021 0.000 0.980 22 D CA 0.590 54.604 54.000 0.023 0.000 0.907 22 D CB -0.206 40.607 40.800 0.022 0.000 0.899 22 D HN 0.507 nan 8.370 nan 0.000 0.527 23 L N -0.211 121.023 121.223 0.019 0.000 2.418 23 L HA 0.011 4.351 4.340 -0.000 0.000 0.218 23 L C 1.711 178.594 176.870 0.021 0.000 1.125 23 L CA 0.318 55.170 54.840 0.020 0.000 0.835 23 L CB 0.231 42.303 42.059 0.022 0.000 0.953 23 L HN -0.010 nan 8.230 nan 0.000 0.454 24 I N -0.994 119.589 120.570 0.020 0.000 3.790 24 I HA 0.057 4.227 4.170 -0.000 0.000 0.305 24 I C 1.325 177.455 176.117 0.022 0.000 1.253 24 I CA 0.238 61.550 61.300 0.020 0.000 1.355 24 I CB -0.279 37.730 38.000 0.015 0.000 1.137 24 I HN 0.133 nan 8.210 nan 0.000 0.435 25 R N 1.417 121.932 120.500 0.025 0.000 2.473 25 R HA 0.193 4.533 4.340 -0.000 0.000 0.315 25 R C 1.192 177.509 176.300 0.028 0.000 0.972 25 R CA 1.165 57.284 56.100 0.032 0.000 1.047 25 R CB -0.106 30.218 30.300 0.039 0.000 0.932 25 R HN 0.469 nan 8.270 nan 0.000 0.411 26 G N 3.179 111.996 108.800 0.029 0.000 2.176 26 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.253 26 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.253 26 G C -0.122 174.790 174.900 0.020 0.000 0.979 26 G CA 0.076 45.191 45.100 0.024 0.000 0.641 26 G HN 0.513 nan 8.290 nan 0.000 0.530 27 K N 0.806 121.218 120.400 0.020 0.000 2.138 27 K HA 0.349 4.669 4.320 -0.000 0.000 0.251 27 K C 0.750 177.361 176.600 0.017 0.000 1.015 27 K CA -0.405 55.893 56.287 0.018 0.000 0.917 27 K CB 0.545 33.056 32.500 0.019 0.000 1.021 27 K HN 0.298 nan 8.250 nan 0.000 0.485 28 K N 1.252 121.662 120.400 0.016 0.000 2.416 28 K HA -0.005 4.315 4.320 -0.000 0.000 0.283 28 K C 1.355 177.965 176.600 0.017 0.000 1.037 28 K CA -0.188 56.108 56.287 0.015 0.000 0.995 28 K CB 0.568 33.076 32.500 0.013 0.000 0.938 28 K HN 0.223 nan 8.250 nan 0.000 0.475 29 V N 2.899 122.823 119.914 0.016 0.000 2.311 29 V HA -0.369 3.751 4.120 -0.000 0.000 0.256 29 V C 2.550 178.655 176.094 0.018 0.000 1.077 29 V CA 2.574 64.884 62.300 0.016 0.000 1.067 29 V CB -0.392 31.439 31.823 0.014 0.000 0.659 29 V HN 1.031 nan 8.190 nan 0.000 0.451 30 S N -1.373 114.338 115.700 0.018 0.000 2.359 30 S HA -0.357 4.113 4.470 -0.000 0.000 0.223 30 S C 2.055 176.671 174.600 0.026 0.000 1.039 30 S CA 2.439 60.651 58.200 0.021 0.000 1.042 30 S CB -0.430 62.781 63.200 0.018 0.000 0.915 30 S HN 0.728 nan 8.310 nan 0.000 0.439 31 Q N -0.017 119.798 119.800 0.024 0.000 2.230 31 Q HA 0.027 4.367 4.340 -0.000 0.000 0.202 31 Q C 2.325 178.345 176.000 0.034 0.000 0.963 31 Q CA 0.914 56.733 55.803 0.027 0.000 0.866 31 Q CB -0.437 28.313 28.738 0.019 0.000 0.931 31 Q HN 0.729 nan 8.270 nan 0.000 0.452 32 A N 1.320 124.157 122.820 0.028 0.000 1.859 32 A HA -0.240 4.080 4.320 -0.000 0.000 0.218 32 A C 1.927 179.532 177.584 0.036 0.000 1.209 32 A CA 1.414 53.468 52.037 0.029 0.000 0.639 32 A CB -0.961 18.051 19.000 0.021 0.000 0.835 32 A HN 0.401 nan 8.150 nan 0.000 0.450 33 L N 0.092 121.336 121.223 0.034 0.000 2.034 33 L HA -0.260 4.080 4.340 -0.000 0.000 0.217 33 L C 2.161 179.072 176.870 0.068 0.000 1.077 33 L CA 2.431 57.293 54.840 0.038 0.000 0.769 33 L CB -1.839 40.240 42.059 0.033 0.000 0.890 33 L HN 0.420 nan 8.230 nan 0.000 0.435 34 D N -0.436 120.019 120.400 0.092 0.000 2.088 34 D HA -0.170 4.470 4.640 -0.000 0.000 0.191 34 D C 2.382 178.810 176.300 0.212 0.000 0.992 34 D CA 1.087 55.187 54.000 0.166 0.000 0.831 34 D CB -0.159 40.703 40.800 0.104 0.000 0.973 34 D HN 0.255 nan 8.370 nan 0.000 0.447 35 I N 0.408 121.052 120.570 0.123 0.000 2.087 35 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 35 I C 2.352 178.537 176.117 0.113 0.000 1.054 35 I CA 0.779 62.146 61.300 0.111 0.000 1.311 35 I CB -0.390 37.647 38.000 0.061 0.000 1.024 35 I HN 0.059 nan 8.210 nan 0.000 0.402 36 L N 0.656 121.921 121.223 0.069 0.000 2.089 36 L HA -0.243 4.097 4.340 -0.000 0.000 0.213 36 L C 2.616 179.488 176.870 0.004 0.000 1.079 36 L CA 2.124 56.983 54.840 0.033 0.000 0.758 36 L CB -1.429 40.640 42.059 0.017 0.000 0.891 36 L HN 0.276 nan 8.230 nan 0.000 0.433 37 T N -2.244 112.311 114.554 0.001 0.000 2.904 37 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 37 T C 0.914 175.384 174.700 -0.383 0.000 1.059 37 T CA 1.158 63.135 62.100 -0.205 0.000 1.137 37 T CB -0.232 68.470 68.868 -0.276 0.000 0.879 37 T HN 0.254 nan 8.240 nan 0.000 0.467 38 Y N 0.822 121.123 120.300 0.002 0.000 2.681 38 Y HA 0.350 4.900 4.550 -0.000 0.000 0.267 38 Y C 0.636 176.537 175.900 0.002 0.000 1.166 38 Y CA -0.560 57.542 58.100 0.002 0.000 1.209 38 Y CB 0.117 38.578 38.460 0.002 0.000 1.161 38 Y HN -0.077 nan 8.280 nan 0.000 0.534 39 T N 1.173 115.778 114.554 0.086 0.000 2.762 39 T HA 0.137 4.487 4.350 -0.000 0.000 0.303 39 T C 0.144 174.856 174.700 0.020 0.000 0.977 39 T CA -0.599 61.533 62.100 0.053 0.000 0.961 39 T CB -0.281 68.612 68.868 0.041 0.000 0.944 39 T HN 0.318 nan 8.240 nan 0.000 0.481 40 N N 4.642 123.356 118.700 0.023 0.000 2.971 40 N HA 0.113 4.853 4.740 -0.000 0.000 0.294 40 N C -0.380 175.133 175.510 0.004 0.000 1.210 40 N CA -0.169 52.886 53.050 0.008 0.000 1.157 40 N CB 0.262 38.757 38.487 0.014 0.000 1.450 40 N HN 0.176 nan 8.380 nan 0.000 0.527 41 K N 1.041 121.441 120.400 -0.001 0.000 2.501 41 K HA 0.122 4.442 4.320 -0.000 0.000 0.252 41 K C 0.534 177.131 176.600 -0.005 0.000 0.934 41 K CA -0.757 55.529 56.287 -0.001 0.000 0.797 41 K CB 2.112 34.613 32.500 0.001 0.000 1.270 41 K HN -0.036 nan 8.250 nan 0.000 0.431 42 K N 2.502 122.899 120.400 -0.005 0.000 2.127 42 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 42 K C 1.511 178.109 176.600 -0.004 0.000 1.047 42 K CA 2.328 58.612 56.287 -0.005 0.000 0.927 42 K CB -0.481 32.016 32.500 -0.004 0.000 0.716 42 K HN 0.669 nan 8.250 nan 0.000 0.450 43 A N 0.461 123.277 122.820 -0.006 0.000 1.978 43 A HA -0.054 4.266 4.320 -0.000 0.000 0.220 43 A C 2.410 179.992 177.584 -0.002 0.000 1.170 43 A CA 2.220 54.252 52.037 -0.008 0.000 0.636 43 A CB -1.032 17.961 19.000 -0.011 0.000 0.810 43 A HN 0.504 nan 8.150 nan 0.000 0.448 44 A N -0.315 122.503 122.820 -0.002 0.000 1.877 44 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 44 A C 2.397 179.979 177.584 -0.004 0.000 1.186 44 A CA 2.013 54.049 52.037 -0.002 0.000 0.620 44 A CB -1.252 17.746 19.000 -0.004 0.000 0.822 44 A HN 1.197 nan 8.150 nan 0.000 0.443 45 V N 0.042 119.952 119.914 -0.007 0.000 2.392 45 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 45 V C 2.208 178.310 176.094 0.014 0.000 1.059 45 V CA 2.254 64.551 62.300 -0.006 0.000 1.051 45 V CB -0.614 31.203 31.823 -0.009 0.000 0.658 45 V HN 0.524 nan 8.190 nan 0.000 0.455 46 L N -0.055 121.184 121.223 0.027 0.000 1.970 46 L HA -0.131 4.209 4.340 -0.000 0.000 0.212 46 L C 2.760 179.667 176.870 0.062 0.000 1.071 46 L CA 2.191 57.071 54.840 0.067 0.000 0.751 46 L CB -0.761 41.328 42.059 0.051 0.000 0.889 46 L HN 0.398 nan 8.230 nan 0.000 0.432 47 V N -0.651 119.280 119.914 0.028 0.000 3.041 47 V HA -0.156 3.964 4.120 -0.000 0.000 0.260 47 V C 2.520 178.619 176.094 0.008 0.000 1.105 47 V CA 1.243 63.553 62.300 0.016 0.000 1.125 47 V CB -0.272 31.549 31.823 -0.002 0.000 0.730 47 V HN 0.350 nan 8.190 nan 0.000 0.479 48 K N 0.534 120.938 120.400 0.006 0.000 1.984 48 K HA -0.162 4.158 4.320 -0.000 0.000 0.209 48 K C 2.198 178.795 176.600 -0.004 0.000 1.046 48 K CA 1.713 57.999 56.287 -0.002 0.000 0.934 48 K CB -0.386 32.108 32.500 -0.010 0.000 0.717 48 K HN 0.403 nan 8.250 nan 0.000 0.438 49 K N 0.435 120.833 120.400 -0.004 0.000 2.127 49 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 49 K C 2.089 178.679 176.600 -0.017 0.000 1.050 49 K CA 1.773 58.052 56.287 -0.013 0.000 0.929 49 K CB -0.215 32.278 32.500 -0.011 0.000 0.715 49 K HN 0.003 nan 8.250 nan 0.000 0.457 50 V N 1.217 121.131 119.914 -0.001 0.000 2.283 50 V HA -0.229 3.891 4.120 -0.000 0.000 0.243 50 V C 2.187 178.272 176.094 -0.015 0.000 1.039 50 V CA 1.474 63.771 62.300 -0.006 0.000 1.016 50 V CB -0.356 31.476 31.823 0.015 0.000 0.650 50 V HN 0.304 nan 8.190 nan 0.000 0.449 51 L N 0.593 121.809 121.223 -0.011 0.000 2.013 51 L HA -0.225 4.115 4.340 -0.000 0.000 0.212 51 L C 2.300 179.165 176.870 -0.008 0.000 1.073 51 L CA 2.098 56.933 54.840 -0.009 0.000 0.753 51 L CB -1.016 41.041 42.059 -0.004 0.000 0.890 51 L HN 0.429 nan 8.230 nan 0.000 0.432 52 E N -0.813 119.381 120.200 -0.010 0.000 2.085 52 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 52 E C 2.260 178.851 176.600 -0.015 0.000 0.994 52 E CA 1.484 57.877 56.400 -0.011 0.000 0.801 52 E CB -0.317 29.374 29.700 -0.014 0.000 0.743 52 E HN 0.636 nan 8.360 nan 0.000 0.453 53 S N 0.326 116.012 115.700 -0.023 0.000 2.368 53 S HA -0.183 4.287 4.470 -0.000 0.000 0.225 53 S C 2.031 176.619 174.600 -0.019 0.000 1.030 53 S CA 1.179 59.361 58.200 -0.029 0.000 0.999 53 S CB -0.141 63.034 63.200 -0.041 0.000 0.844 53 S HN 0.335 nan 8.310 nan 0.000 0.459 54 A N 2.202 125.013 122.820 -0.014 0.000 1.835 54 A HA -0.023 4.296 4.320 -0.000 0.000 0.215 54 A C 2.092 179.678 177.584 0.004 0.000 1.199 54 A CA 1.697 53.731 52.037 -0.006 0.000 0.615 54 A CB -1.145 17.851 19.000 -0.007 0.000 0.838 54 A HN 0.628 nan 8.150 nan 0.000 0.444 55 I N 0.012 120.585 120.570 0.004 0.000 2.113 55 I HA -0.407 3.763 4.170 -0.000 0.000 0.242 55 I C 2.936 179.063 176.117 0.017 0.000 1.057 55 I CA 1.554 62.860 61.300 0.011 0.000 1.314 55 I CB -0.911 37.094 38.000 0.009 0.000 1.022 55 I HN 0.415 nan 8.210 nan 0.000 0.408 56 A N 1.315 124.141 122.820 0.010 0.000 1.842 56 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 56 A C 2.075 179.681 177.584 0.037 0.000 1.206 56 A CA 2.633 54.680 52.037 0.016 0.000 0.630 56 A CB -1.433 17.559 19.000 -0.014 0.000 0.839 56 A HN 0.550 nan 8.150 nan 0.000 0.447 57 N N -0.158 118.553 118.700 0.018 0.000 2.089 57 N HA -0.280 4.460 4.740 -0.000 0.000 0.198 57 N C 1.960 177.505 175.510 0.057 0.000 1.017 57 N CA 1.474 54.545 53.050 0.035 0.000 0.880 57 N CB -0.307 38.188 38.487 0.014 0.000 1.042 57 N HN 0.570 nan 8.380 nan 0.000 0.446 58 A N 1.208 124.051 122.820 0.039 0.000 1.865 58 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 58 A C 2.112 179.720 177.584 0.040 0.000 1.191 58 A CA 1.831 53.889 52.037 0.034 0.000 0.623 58 A CB -0.730 18.284 19.000 0.024 0.000 0.826 58 A HN 0.517 nan 8.150 nan 0.000 0.444 59 E N -1.409 118.821 120.200 0.049 0.000 2.028 59 E HA -0.277 4.073 4.350 -0.000 0.000 0.191 59 E C 2.078 178.715 176.600 0.062 0.000 0.988 59 E CA 1.254 57.683 56.400 0.048 0.000 0.799 59 E CB -0.491 29.239 29.700 0.050 0.000 0.755 59 E HN 0.781 nan 8.360 nan 0.000 0.447 60 H N 0.332 119.401 119.070 -0.002 0.000 2.363 60 H HA 0.013 4.569 4.556 -0.000 0.000 0.301 60 H C 1.366 176.693 175.328 -0.002 0.000 1.074 60 H CA 1.795 57.841 56.048 -0.002 0.000 1.354 60 H CB 0.165 29.925 29.762 -0.004 0.000 1.397 60 H HN 0.276 nan 8.280 nan 0.000 0.516 61 N N -0.485 118.290 118.700 0.124 0.000 2.409 61 N HA -0.026 4.714 4.740 -0.000 0.000 0.174 61 N C -0.016 175.502 175.510 0.014 0.000 1.037 61 N CA 0.083 53.177 53.050 0.073 0.000 0.898 61 N CB 0.735 39.285 38.487 0.104 0.000 1.010 61 N HN 0.292 nan 8.380 nan 0.000 0.445 62 D N -1.612 118.796 120.400 0.014 0.000 2.831 62 D HA 0.185 4.825 4.640 -0.000 0.000 0.240 62 D C 1.374 177.671 176.300 -0.004 0.000 1.183 62 D CA -0.395 53.608 54.000 0.004 0.000 1.079 62 D CB -0.433 40.375 40.800 0.013 0.000 1.262 62 D HN -0.005 nan 8.370 nan 0.000 0.634 63 G N 0.364 109.164 108.800 0.000 0.000 2.631 63 G HA2 0.039 3.999 3.960 -0.000 0.000 0.219 63 G HA3 0.039 3.999 3.960 -0.000 0.000 0.219 63 G C 0.675 175.574 174.900 -0.001 0.000 1.214 63 G CA 3.147 48.246 45.100 -0.001 0.000 0.785 63 G HN 1.055 nan 8.290 nan 0.000 0.596 64 A N -1.430 121.394 122.820 0.007 0.000 5.678 64 A HA 0.175 4.495 4.320 -0.000 0.000 0.225 64 A C 0.529 178.118 177.584 0.009 0.000 2.421 64 A CA 1.162 53.206 52.037 0.010 0.000 0.702 64 A CB -1.485 17.519 19.000 0.006 0.000 0.849 64 A HN 1.937 nan 8.150 nan 0.000 0.324 65 D N -2.039 118.367 120.400 0.009 0.000 3.026 65 D HA -0.119 4.521 4.640 -0.000 0.000 0.248 65 D C 0.613 176.919 176.300 0.010 0.000 1.100 65 D CA 1.122 55.127 54.000 0.008 0.000 0.855 65 D CB -1.151 39.652 40.800 0.006 0.000 1.011 65 D HN 2.043 nan 8.370 nan 0.000 0.423 66 I N -1.780 118.798 120.570 0.012 0.000 3.164 66 I HA -0.107 4.063 4.170 -0.000 0.000 0.278 66 I C 1.185 177.309 176.117 0.012 0.000 1.320 66 I CA 1.029 62.337 61.300 0.013 0.000 1.422 66 I CB -0.391 37.618 38.000 0.014 0.000 1.066 66 I HN 0.126 nan 8.210 nan 0.000 0.503 67 D N 2.118 122.524 120.400 0.010 0.000 2.110 67 D HA -0.079 4.561 4.640 -0.000 0.000 0.202 67 D C 0.271 176.576 176.300 0.010 0.000 0.975 67 D CA 1.348 55.353 54.000 0.010 0.000 0.839 67 D CB 0.035 40.840 40.800 0.008 0.000 0.996 67 D HN 0.614 nan 8.370 nan 0.000 0.464 68 D N 1.388 121.794 120.400 0.009 0.000 2.479 68 D HA 0.313 4.953 4.640 -0.000 0.000 0.218 68 D C -0.247 176.059 176.300 0.011 0.000 1.131 68 D CA -0.311 53.694 54.000 0.009 0.000 0.916 68 D CB 1.364 42.168 40.800 0.008 0.000 1.022 68 D HN -0.054 nan 8.370 nan 0.000 0.515 69 L N 1.680 122.910 121.223 0.012 0.000 2.611 69 L HA 0.348 4.688 4.340 -0.000 0.000 0.260 69 L C -1.506 175.372 176.870 0.014 0.000 0.924 69 L CA -0.473 54.375 54.840 0.013 0.000 0.901 69 L CB 2.129 44.196 42.059 0.013 0.000 1.369 69 L HN 0.109 nan 8.230 nan 0.000 0.415 70 K N 2.008 122.418 120.400 0.015 0.000 2.435 70 K HA 0.713 5.033 4.320 -0.000 0.000 0.251 70 K C -0.980 175.631 176.600 0.019 0.000 0.954 70 K CA -0.710 55.587 56.287 0.017 0.000 0.820 70 K CB 2.362 34.872 32.500 0.017 0.000 1.292 70 K HN 0.268 nan 8.250 nan 0.000 0.436 71 V N 1.845 121.771 119.914 0.019 0.000 2.352 71 V HA 0.108 4.228 4.120 -0.000 0.000 0.253 71 V C 0.806 176.917 176.094 0.029 0.000 1.083 71 V CA 0.664 62.977 62.300 0.021 0.000 0.993 71 V CB -0.153 31.681 31.823 0.017 0.000 1.111 71 V HN 0.950 nan 8.190 nan 0.000 0.490 72 T N 2.619 117.193 114.554 0.033 0.000 3.067 72 T HA 0.215 4.565 4.350 -0.000 0.000 0.261 72 T C 0.617 175.351 174.700 0.057 0.000 1.110 72 T CA 0.345 62.468 62.100 0.039 0.000 1.113 72 T CB 0.038 68.927 68.868 0.035 0.000 0.917 72 T HN 0.537 nan 8.240 nan 0.000 0.499 73 K N 0.189 120.632 120.400 0.071 0.000 2.543 73 K HA 0.697 5.017 4.320 -0.000 0.000 0.255 73 K C -2.130 174.536 176.600 0.110 0.000 0.934 73 K CA -1.139 55.222 56.287 0.123 0.000 0.810 73 K CB 1.989 34.589 32.500 0.166 0.000 1.315 73 K HN 0.300 nan 8.250 nan 0.000 0.433 74 I N 4.552 125.208 120.570 0.144 0.000 2.654 74 I HA 0.551 4.721 4.170 -0.000 0.000 0.282 74 I C -2.160 174.017 176.117 0.098 0.000 1.258 74 I CA -0.348 60.965 61.300 0.022 0.000 1.088 74 I CB 0.637 38.639 38.000 0.002 0.000 1.316 74 I HN 0.485 nan 8.210 nan 0.000 0.448 75 F N 6.883 126.840 119.950 0.012 0.000 2.596 75 F HA 0.799 5.326 4.527 -0.000 0.000 0.311 75 F C -1.686 174.123 175.800 0.014 0.000 1.116 75 F CA -1.382 56.625 58.000 0.011 0.000 0.957 75 F CB 1.360 40.365 39.000 0.009 0.000 1.250 75 F HN 0.264 nan 8.300 nan 0.000 0.444 76 V N 2.561 122.533 119.914 0.097 0.000 2.407 76 V HA 0.599 4.719 4.120 -0.000 0.000 0.291 76 V C -1.390 174.775 176.094 0.118 0.000 1.018 76 V CA -0.091 62.225 62.300 0.027 0.000 0.842 76 V CB 1.248 33.056 31.823 -0.025 0.000 0.996 76 V HN 0.857 nan 8.190 nan 0.000 0.426 77 D N 4.482 124.974 120.400 0.154 0.000 2.217 77 D HA 0.345 4.985 4.640 -0.000 0.000 0.248 77 D C -0.117 176.204 176.300 0.036 0.000 1.008 77 D CA -0.176 53.910 54.000 0.142 0.000 0.914 77 D CB 1.842 42.775 40.800 0.222 0.000 1.182 77 D HN 0.874 nan 8.370 nan 0.000 0.451 78 E N 0.224 120.419 120.200 -0.008 0.000 2.289 78 E HA 0.499 4.849 4.350 -0.000 0.000 0.278 78 E C 0.295 176.779 176.600 -0.194 0.000 1.032 78 E CA -0.832 55.508 56.400 -0.098 0.000 0.854 78 E CB 1.005 30.672 29.700 -0.055 0.000 1.046 78 E HN 0.350 nan 8.360 nan 0.000 0.409 79 G N 3.093 111.646 108.800 -0.412 0.000 2.531 79 G HA2 0.396 4.356 3.960 -0.000 0.000 0.281 79 G HA3 0.396 4.356 3.960 -0.000 0.000 0.281 79 G C -2.143 172.657 174.900 -0.167 0.000 1.382 79 G CA -1.212 43.574 45.100 -0.522 0.000 1.045 79 G HN 0.576 nan 8.290 nan 0.000 0.533 80 P HA 0.296 nan 4.420 nan 0.000 0.274 80 P C -0.777 176.526 177.300 0.006 0.000 1.256 80 P CA -0.204 62.910 63.100 0.023 0.000 0.795 80 P CB 1.362 33.121 31.700 0.098 0.000 1.038 81 S N 0.542 116.247 115.700 0.007 0.000 2.473 81 S HA 0.442 4.912 4.470 -0.000 0.000 0.307 81 S C 0.145 174.745 174.600 0.001 0.000 1.094 81 S CA -0.594 57.604 58.200 -0.002 0.000 1.070 81 S CB 0.701 63.896 63.200 -0.008 0.000 1.019 81 S HN 0.344 nan 8.310 nan 0.000 0.480 82 M N 3.718 123.316 119.600 -0.002 0.000 2.143 82 M HA 0.239 4.719 4.480 -0.000 0.000 0.348 82 M C -0.106 176.192 176.300 -0.004 0.000 1.375 82 M CA 0.147 55.445 55.300 -0.003 0.000 1.124 82 M CB 0.321 32.917 32.600 -0.005 0.000 1.669 82 M HN 0.293 nan 8.290 nan 0.000 0.469 83 K N 4.587 124.986 120.400 -0.003 0.000 2.213 83 K HA 0.554 4.874 4.320 -0.000 0.000 0.270 83 K C -0.374 176.224 176.600 -0.003 0.000 1.002 83 K CA -0.847 55.438 56.287 -0.003 0.000 0.868 83 K CB 1.495 33.994 32.500 -0.001 0.000 1.093 83 K HN 0.551 nan 8.250 nan 0.000 0.454 84 R N 1.789 122.287 120.500 -0.003 0.000 3.236 84 R HA 0.631 4.971 4.340 -0.000 0.000 0.234 84 R C 0.025 176.324 176.300 -0.003 0.000 1.541 84 R CA -0.946 55.152 56.100 -0.003 0.000 1.038 84 R CB 0.392 30.690 30.300 -0.004 0.000 1.587 84 R HN 0.521 nan 8.270 nan 0.000 0.515 85 I N 0.772 121.341 120.570 -0.003 0.000 2.692 85 I HA 0.327 4.497 4.170 -0.000 0.000 0.293 85 I C -1.127 174.988 176.117 -0.002 0.000 1.200 85 I CA -0.964 60.335 61.300 -0.002 0.000 1.036 85 I CB 2.361 40.359 38.000 -0.002 0.000 1.258 85 I HN 0.299 nan 8.210 nan 0.000 0.421 86 M N 8.461 128.059 119.600 -0.002 0.000 2.167 86 M HA 0.542 5.022 4.480 -0.000 0.000 0.333 86 M C -2.710 173.589 176.300 -0.002 0.000 1.030 86 M CA -1.927 53.371 55.300 -0.002 0.000 0.963 86 M CB 1.482 34.081 32.600 -0.002 0.000 1.589 86 M HN 0.046 nan 8.290 nan 0.000 0.431 87 P HA 0.355 nan 4.420 nan 0.000 0.276 87 P C -1.177 176.122 177.300 -0.001 0.000 1.253 87 P CA -0.216 62.883 63.100 -0.001 0.000 0.766 87 P CB 0.755 32.455 31.700 -0.001 0.000 0.845 88 R N 2.561 123.060 120.500 -0.001 0.000 2.893 88 R HA 0.789 5.129 4.340 -0.000 0.000 0.245 88 R C -0.314 175.985 176.300 -0.001 0.000 1.192 88 R CA -1.010 55.089 56.100 -0.001 0.000 1.077 88 R CB 0.657 30.956 30.300 -0.001 0.000 1.253 88 R HN 0.456 nan 8.270 nan 0.000 0.505 89 A N 1.106 123.926 122.820 -0.001 0.000 2.445 89 A HA 0.228 4.548 4.320 -0.000 0.000 0.242 89 A C -0.406 177.178 177.584 -0.001 0.000 1.075 89 A CA 0.360 52.397 52.037 -0.001 0.000 0.777 89 A CB -0.118 18.881 19.000 -0.001 0.000 1.013 89 A HN 0.764 nan 8.150 nan 0.000 0.493 90 K N 0.060 120.460 120.400 -0.001 0.000 3.281 90 K HA -0.224 4.096 4.320 -0.000 0.000 0.295 90 K C 0.959 177.559 176.600 -0.001 0.000 1.233 90 K CA 1.055 57.342 56.287 -0.001 0.000 0.866 90 K CB -1.906 30.594 32.500 -0.001 0.000 1.265 90 K HN 2.365 nan 8.250 nan 0.000 0.482 91 G N 0.102 108.902 108.800 -0.001 0.000 2.217 91 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.246 91 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.246 91 G C 0.025 174.924 174.900 -0.001 0.000 0.990 91 G CA 0.390 45.490 45.100 -0.001 0.000 0.627 91 G HN 0.304 nan 8.290 nan 0.000 0.522 92 R N 0.996 121.496 120.500 -0.001 0.000 2.537 92 R HA 0.554 4.894 4.340 -0.000 0.000 0.280 92 R C 0.600 176.900 176.300 -0.001 0.000 1.058 92 R CA 0.710 56.810 56.100 -0.001 0.000 1.057 92 R CB 0.788 31.088 30.300 -0.001 0.000 0.973 92 R HN 0.609 nan 8.270 nan 0.000 0.438 93 A N 2.705 125.524 122.820 -0.001 0.000 2.325 93 A HA 0.470 4.790 4.320 -0.000 0.000 0.333 93 A C -0.834 176.749 177.584 -0.001 0.000 1.155 93 A CA -0.751 51.286 52.037 -0.001 0.000 0.814 93 A CB 1.104 20.104 19.000 -0.001 0.000 1.206 93 A HN 0.607 nan 8.150 nan 0.000 0.482 94 D N -0.872 119.527 120.400 -0.001 0.000 2.525 94 D HA 0.561 5.201 4.640 -0.000 0.000 0.249 94 D C 1.024 177.322 176.300 -0.002 0.000 1.072 94 D CA -0.476 53.523 54.000 -0.002 0.000 1.067 94 D CB 1.480 42.279 40.800 -0.002 0.000 1.282 94 D HN 0.487 nan 8.370 nan 0.000 0.587 95 R N 0.378 120.876 120.500 -0.002 0.000 2.056 95 R HA 0.285 4.625 4.340 -0.000 0.000 0.215 95 R C 0.035 176.333 176.300 -0.003 0.000 1.205 95 R CA 0.585 56.683 56.100 -0.002 0.000 1.020 95 R CB -0.389 29.910 30.300 -0.002 0.000 0.911 95 R HN 0.665 nan 8.270 nan 0.000 0.451 96 I N 0.636 121.204 120.570 -0.004 0.000 8.460 96 I HA -0.191 3.979 4.170 -0.000 0.000 0.126 96 I C -1.649 174.465 176.117 -0.005 0.000 1.782 96 I CA 0.072 61.369 61.300 -0.004 0.000 2.151 96 I CB -0.101 37.897 38.000 -0.004 0.000 3.701 96 I HN 0.012 nan 8.210 nan 0.000 0.203 97 L N 7.390 128.609 121.223 -0.006 0.000 2.280 97 L HA 0.465 4.805 4.340 -0.000 0.000 0.287 97 L C 0.493 177.357 176.870 -0.010 0.000 1.023 97 L CA -0.221 54.615 54.840 -0.008 0.000 0.819 97 L CB 1.140 43.194 42.059 -0.009 0.000 1.212 97 L HN 0.646 nan 8.230 nan 0.000 0.420 98 K N 4.912 125.306 120.400 -0.010 0.000 2.250 98 K HA 0.325 4.644 4.320 -0.000 0.000 0.285 98 K C -0.050 176.540 176.600 -0.016 0.000 1.097 98 K CA -0.354 55.926 56.287 -0.012 0.000 0.913 98 K CB 0.906 33.400 32.500 -0.009 0.000 1.179 98 K HN 0.446 nan 8.250 nan 0.000 0.462 99 R N 1.220 121.706 120.500 -0.023 0.000 2.457 99 R HA 0.222 4.562 4.340 -0.000 0.000 0.284 99 R C 0.436 176.707 176.300 -0.048 0.000 1.024 99 R CA -0.389 55.690 56.100 -0.034 0.000 1.025 99 R CB 1.194 31.473 30.300 -0.036 0.000 1.063 99 R HN 0.585 nan 8.270 nan 0.000 0.493 100 T N -1.779 112.733 114.554 -0.070 0.000 2.924 100 T HA 0.594 4.944 4.350 -0.000 0.000 0.291 100 T C -0.372 174.215 174.700 -0.189 0.000 1.045 100 T CA -0.838 61.201 62.100 -0.102 0.000 1.015 100 T CB 1.845 70.679 68.868 -0.057 0.000 1.103 100 T HN 0.470 nan 8.240 nan 0.000 0.496 101 S N 0.945 116.512 115.700 -0.222 0.000 2.568 101 S HA 0.552 5.022 4.470 -0.000 0.000 0.293 101 S C -1.251 173.182 174.600 -0.280 0.000 1.089 101 S CA -1.031 57.019 58.200 -0.250 0.000 0.945 101 S CB 0.933 64.043 63.200 -0.150 0.000 1.077 101 S HN 0.795 nan 8.310 nan 0.000 0.485 102 H N 1.356 120.350 119.070 -0.127 0.000 2.661 102 H HA 0.455 5.011 4.556 -0.000 0.000 0.290 102 H C -0.697 174.550 175.328 -0.136 0.000 1.082 102 H CA -0.772 55.193 56.048 -0.139 0.000 1.234 102 H CB 0.036 29.731 29.762 -0.112 0.000 1.387 102 H HN 0.371 nan 8.280 nan 0.000 0.476 103 I N 2.664 123.217 120.570 -0.027 0.000 2.428 103 I HA 0.126 4.296 4.170 -0.000 0.000 0.289 103 I C 0.645 176.660 176.117 -0.169 0.000 1.019 103 I CA 0.269 61.510 61.300 -0.099 0.000 1.351 103 I CB 1.084 39.051 38.000 -0.055 0.000 1.412 103 I HN 0.386 nan 8.210 nan 0.000 0.513 104 T N 5.290 119.617 114.554 -0.380 0.000 2.881 104 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 104 T C -0.629 173.827 174.700 -0.406 0.000 0.990 104 T CA -0.504 61.316 62.100 -0.467 0.000 0.976 104 T CB 1.433 69.777 68.868 -0.873 0.000 0.970 104 T HN 0.168 nan 8.240 nan 0.000 0.438 105 V N 3.925 123.722 119.914 -0.195 0.000 2.417 105 V HA 0.582 4.702 4.120 -0.000 0.000 0.291 105 V C -0.451 175.612 176.094 -0.052 0.000 1.024 105 V CA -0.616 61.620 62.300 -0.106 0.000 0.861 105 V CB 1.897 33.684 31.823 -0.059 0.000 0.985 105 V HN 0.729 nan 8.190 nan 0.000 0.436 106 V N 5.854 125.763 119.914 -0.008 0.000 2.444 106 V HA 0.490 4.610 4.120 -0.000 0.000 0.294 106 V C -0.436 175.676 176.094 0.029 0.000 1.022 106 V CA -0.568 61.749 62.300 0.029 0.000 0.850 106 V CB 2.005 33.876 31.823 0.080 0.000 0.992 106 V HN 0.548 nan 8.190 nan 0.000 0.426 107 V N 5.315 125.243 119.914 0.023 0.000 2.407 107 V HA 0.721 4.841 4.120 -0.000 0.000 0.291 107 V C 0.138 176.244 176.094 0.021 0.000 1.018 107 V CA 0.137 62.449 62.300 0.020 0.000 0.842 107 V CB 1.973 33.804 31.823 0.013 0.000 0.996 107 V HN 1.071 nan 8.190 nan 0.000 0.426 108 S N 2.846 118.559 115.700 0.022 0.000 2.911 108 S HA 0.613 5.083 4.470 -0.000 0.000 0.319 108 S C -0.095 174.515 174.600 0.017 0.000 1.154 108 S CA 0.042 58.253 58.200 0.019 0.000 0.857 108 S CB 2.059 65.271 63.200 0.021 0.000 1.279 108 S HN 0.715 nan 8.310 nan 0.000 0.593 109 D N -1.543 118.866 120.400 0.014 0.000 2.527 109 D HA 0.335 4.975 4.640 -0.000 0.000 0.224 109 D C 0.292 176.599 176.300 0.012 0.000 1.217 109 D CA -0.416 53.591 54.000 0.013 0.000 0.819 109 D CB 0.394 41.200 40.800 0.011 0.000 1.061 109 D HN 0.469 nan 8.370 nan 0.000 0.515 110 R N 0.000 120.508 120.500 0.013 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.107 56.100 0.012 0.000 0.921 110 R CB 0.000 30.306 30.300 0.010 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535