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 3e7h_1_B DATA FIRST_RESID 0 DATA SEQUENCE AVNFEVKDQT LMMELVPERL RGETATFDIE ADGKVYVEKG RRVTARHIRQ DATA SEQUENCE LEKDGVNFIE VPVEYIVGKV SAKDYVNEAT GELIITANQE ISLEALANLS DATA SEQUENCE Q 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.601 177.584 0.028 0.000 1.274 0 A CA 0.000 52.049 52.037 0.020 0.000 0.836 0 A CB 0.000 19.010 19.000 0.017 0.000 0.831 1 V N 2.390 122.327 119.914 0.039 0.000 2.443 1 V HA 0.397 4.517 4.120 -0.000 0.000 0.293 1 V C -0.858 175.285 176.094 0.081 0.000 1.021 1 V CA -0.647 61.690 62.300 0.061 0.000 0.848 1 V CB 1.251 33.119 31.823 0.075 0.000 0.998 1 V HN 0.488 nan 8.190 nan 0.000 0.424 2 N N 3.491 122.240 118.700 0.083 0.000 2.443 2 N HA 0.609 5.348 4.740 -0.000 0.000 0.295 2 N C -1.368 174.237 175.510 0.158 0.000 1.076 2 N CA -0.522 52.590 53.050 0.102 0.000 0.919 2 N CB 1.981 40.501 38.487 0.055 0.000 1.176 2 N HN 0.632 nan 8.380 nan 0.000 0.487 3 F N 1.598 121.547 119.950 -0.001 0.000 2.434 3 F HA 0.192 4.718 4.527 -0.000 0.000 0.367 3 F C -0.253 175.546 175.800 -0.002 0.000 1.093 3 F CA -0.663 57.336 58.000 -0.002 0.000 1.085 3 F CB 0.751 39.750 39.000 -0.002 0.000 1.322 3 F HN 0.405 nan 8.300 nan 0.000 0.452 4 E N 5.231 125.392 120.200 -0.065 0.000 2.052 4 E HA 0.312 4.662 4.350 -0.000 0.000 0.283 4 E C -1.042 175.515 176.600 -0.071 0.000 1.071 4 E CA -0.428 55.950 56.400 -0.036 0.000 0.851 4 E CB 0.939 30.606 29.700 -0.055 0.000 1.066 4 E HN 0.373 nan 8.360 nan 0.000 0.396 5 V N 6.234 126.160 119.914 0.020 0.000 2.488 5 V HA 0.060 4.180 4.120 -0.000 0.000 0.277 5 V C 0.973 177.066 176.094 -0.001 0.000 1.046 5 V CA -0.124 62.193 62.300 0.027 0.000 0.986 5 V CB 1.226 33.108 31.823 0.097 0.000 0.989 5 V HN 0.671 nan 8.190 nan 0.000 0.475 6 K N 2.034 122.422 120.400 -0.020 0.000 2.370 6 K HA 0.322 4.642 4.320 -0.000 0.000 0.194 6 K C 0.077 176.675 176.600 -0.004 0.000 1.070 6 K CA 0.254 56.530 56.287 -0.018 0.000 0.998 6 K CB 0.458 32.937 32.500 -0.035 0.000 0.911 6 K HN 0.744 nan 8.250 nan 0.000 0.533 7 D N 0.075 120.477 120.400 0.004 0.000 2.653 7 D HA 0.164 4.804 4.640 -0.000 0.000 0.258 7 D C -1.746 174.567 176.300 0.022 0.000 1.252 7 D CA -0.272 53.734 54.000 0.011 0.000 0.777 7 D CB 1.247 42.050 40.800 0.005 0.000 1.339 7 D HN -0.105 nan 8.370 nan 0.000 0.422 8 Q N 0.384 120.196 119.800 0.020 0.000 2.386 8 Q HA 0.611 4.950 4.340 -0.000 0.000 0.274 8 Q C -1.645 174.361 176.000 0.010 0.000 1.011 8 Q CA -0.675 55.142 55.803 0.023 0.000 0.867 8 Q CB 1.670 30.425 28.738 0.029 0.000 1.409 8 Q HN 0.369 nan 8.270 nan 0.000 0.395 9 T N 1.189 115.747 114.554 0.006 0.000 2.840 9 T HA 0.635 4.985 4.350 -0.000 0.000 0.317 9 T C -1.118 173.574 174.700 -0.013 0.000 1.401 9 T CA -0.534 61.559 62.100 -0.011 0.000 1.028 9 T CB 1.178 70.041 68.868 -0.009 0.000 1.317 9 T HN 0.532 nan 8.240 nan 0.000 0.495 10 L N 2.772 123.971 121.223 -0.039 0.000 2.416 10 L HA 0.705 5.044 4.340 -0.000 0.000 0.262 10 L C 0.120 176.979 176.870 -0.019 0.000 1.093 10 L CA -0.875 53.945 54.840 -0.034 0.000 0.801 10 L CB 1.061 43.076 42.059 -0.073 0.000 1.191 10 L HN 0.492 nan 8.230 nan 0.000 0.459 11 M N 1.913 121.533 119.600 0.034 0.000 2.518 11 M HA 0.585 5.064 4.480 -0.000 0.000 0.300 11 M C -1.138 175.277 176.300 0.191 0.000 1.175 11 M CA -0.317 55.056 55.300 0.122 0.000 0.890 11 M CB 2.726 35.428 32.600 0.171 0.000 1.710 11 M HN 0.532 nan 8.290 nan 0.000 0.453 12 M N 0.946 120.633 119.600 0.145 0.000 2.484 12 M HA 0.356 4.836 4.480 -0.000 0.000 0.289 12 M C -0.762 175.280 176.300 -0.431 0.000 1.206 12 M CA -0.689 54.575 55.300 -0.059 0.000 0.892 12 M CB 2.974 35.485 32.600 -0.149 0.000 1.712 12 M HN 0.612 nan 8.290 nan 0.000 0.462 13 E N 1.827 121.465 120.200 -0.937 0.000 2.414 13 E HA 0.190 4.540 4.350 -0.000 0.000 0.263 13 E C -1.486 174.865 176.600 -0.415 0.000 1.000 13 E CA -0.331 55.438 56.400 -1.052 0.000 0.914 13 E CB 0.901 30.060 29.700 -0.901 0.000 0.948 13 E HN 0.432 nan 8.360 nan 0.000 0.444 14 L N 4.929 125.975 121.223 -0.294 0.000 2.334 14 L HA 0.243 4.582 4.340 -0.000 0.000 0.277 14 L C -0.996 175.824 176.870 -0.085 0.000 1.075 14 L CA -0.367 54.405 54.840 -0.114 0.000 0.804 14 L CB 1.662 43.668 42.059 -0.088 0.000 1.174 14 L HN 0.316 nan 8.230 nan 0.000 0.438 15 V N 7.429 127.336 119.914 -0.012 0.000 2.250 15 V HA 0.294 4.414 4.120 -0.000 0.000 0.268 15 V C -1.723 174.379 176.094 0.013 0.000 1.043 15 V CA -0.897 61.402 62.300 -0.001 0.000 0.814 15 V CB 0.632 32.465 31.823 0.017 0.000 1.072 15 V HN 0.758 nan 8.190 nan 0.000 0.451 16 P HA -0.113 nan 4.420 nan 0.000 0.218 16 P C 1.313 178.596 177.300 -0.029 0.000 1.148 16 P CA 1.023 64.097 63.100 -0.042 0.000 0.822 16 P CB 0.473 32.143 31.700 -0.050 0.000 0.784 17 E N -0.541 119.653 120.200 -0.010 0.000 2.118 17 E HA -0.169 4.181 4.350 -0.000 0.000 0.195 17 E C 1.908 178.516 176.600 0.013 0.000 0.992 17 E CA 1.098 57.496 56.400 -0.002 0.000 0.804 17 E CB -0.600 29.102 29.700 0.003 0.000 0.741 17 E HN 0.174 nan 8.360 nan 0.000 0.458 18 R N -0.271 120.255 120.500 0.043 0.000 2.276 18 R HA 0.112 4.452 4.340 -0.000 0.000 0.196 18 R C 1.954 178.322 176.300 0.113 0.000 0.961 18 R CA 0.183 56.339 56.100 0.093 0.000 1.024 18 R CB -0.324 30.058 30.300 0.136 0.000 0.940 18 R HN 0.207 nan 8.270 nan 0.000 0.480 19 L N 0.833 122.044 121.223 -0.019 0.000 2.102 19 L HA 0.125 4.465 4.340 -0.000 0.000 0.202 19 L C 1.048 177.803 176.870 -0.193 0.000 1.076 19 L CA 0.917 55.579 54.840 -0.297 0.000 0.761 19 L CB -0.270 41.540 42.059 -0.414 0.000 0.921 19 L HN -0.073 nan 8.230 nan 0.000 0.444 20 R N -0.172 120.268 120.500 -0.101 0.000 2.481 20 R HA 0.111 4.450 4.340 -0.000 0.000 0.291 20 R C 1.011 177.287 176.300 -0.040 0.000 0.934 20 R CA 1.126 57.191 56.100 -0.057 0.000 1.116 20 R CB -0.301 29.980 30.300 -0.032 0.000 0.895 20 R HN 0.653 nan 8.270 nan 0.000 0.410 21 G N 2.856 111.637 108.800 -0.031 0.000 2.268 21 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.240 21 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.240 21 G C -0.122 174.768 174.900 -0.017 0.000 1.010 21 G CA 0.209 45.299 45.100 -0.016 0.000 0.618 21 G HN 0.612 nan 8.290 nan 0.000 0.516 22 E N 1.001 121.177 120.200 -0.040 0.000 2.371 22 E HA 0.499 4.849 4.350 -0.000 0.000 0.257 22 E C 0.033 176.601 176.600 -0.053 0.000 1.134 22 E CA 0.123 56.508 56.400 -0.026 0.000 0.919 22 E CB 0.647 30.345 29.700 -0.003 0.000 1.025 22 E HN 0.178 nan 8.360 nan 0.000 0.438 23 T N 1.067 115.605 114.554 -0.027 0.000 2.767 23 T HA 0.440 4.789 4.350 -0.000 0.000 0.288 23 T C 0.011 174.670 174.700 -0.067 0.000 0.963 23 T CA -0.583 61.492 62.100 -0.041 0.000 1.019 23 T CB 1.068 69.929 68.868 -0.013 0.000 0.923 23 T HN 0.481 nan 8.240 nan 0.000 0.468 24 A N 2.788 125.531 122.820 -0.127 0.000 2.511 24 A HA 0.382 4.701 4.320 -0.000 0.000 0.242 24 A C 1.480 178.984 177.584 -0.134 0.000 1.069 24 A CA -0.119 51.795 52.037 -0.204 0.000 0.763 24 A CB -0.021 18.834 19.000 -0.240 0.000 1.001 24 A HN 0.948 nan 8.150 nan 0.000 0.498 25 T N -0.973 113.475 114.554 -0.176 0.000 3.054 25 T HA 0.462 4.812 4.350 -0.000 0.000 0.255 25 T C -0.040 174.730 174.700 0.116 0.000 1.035 25 T CA 0.362 62.458 62.100 -0.007 0.000 0.941 25 T CB -0.645 68.284 68.868 0.102 0.000 1.026 25 T HN 0.985 nan 8.240 nan 0.000 0.533 26 F N -0.945 119.058 119.950 0.087 0.000 2.654 26 F HA 0.707 5.234 4.527 -0.000 0.000 0.308 26 F C -1.389 174.440 175.800 0.047 0.000 1.108 26 F CA -1.968 56.072 58.000 0.067 0.000 0.957 26 F CB 0.332 39.381 39.000 0.082 0.000 1.309 26 F HN -0.324 nan 8.300 nan 0.000 0.446 27 D N 2.679 123.222 120.400 0.238 0.000 2.533 27 D HA 0.128 4.767 4.640 -0.000 0.000 0.236 27 D C 0.189 176.602 176.300 0.188 0.000 1.137 27 D CA 0.413 54.493 54.000 0.133 0.000 0.867 27 D CB 0.712 41.583 40.800 0.117 0.000 1.170 27 D HN 0.360 nan 8.370 nan 0.000 0.474 28 I N 2.727 123.334 120.570 0.063 0.000 2.322 28 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 28 I C 0.627 176.852 176.117 0.180 0.000 1.060 28 I CA 0.145 61.494 61.300 0.082 0.000 1.309 28 I CB -0.073 37.888 38.000 -0.065 0.000 1.415 28 I HN 0.372 nan 8.210 nan 0.000 0.492 29 E N 5.196 125.522 120.200 0.211 0.000 2.366 29 E HA 0.785 5.134 4.350 -0.000 0.000 0.278 29 E C -1.944 174.784 176.600 0.214 0.000 0.923 29 E CA -0.741 55.802 56.400 0.237 0.000 0.761 29 E CB 2.885 32.680 29.700 0.158 0.000 1.231 29 E HN 0.657 nan 8.360 nan 0.000 0.443 30 A N 3.336 126.311 122.820 0.258 0.000 2.517 30 A HA 0.482 4.801 4.320 -0.000 0.000 0.297 30 A C -0.968 176.712 177.584 0.161 0.000 1.050 30 A CA -0.426 51.724 52.037 0.187 0.000 0.694 30 A CB 1.152 20.255 19.000 0.172 0.000 1.277 30 A HN 0.756 nan 8.150 nan 0.000 0.400 31 D N 1.248 121.708 120.400 0.099 0.000 2.689 31 D HA -0.176 4.463 4.640 -0.000 0.000 0.237 31 D C 1.202 177.534 176.300 0.052 0.000 1.148 31 D CA 2.948 56.988 54.000 0.067 0.000 0.656 31 D CB -1.193 39.648 40.800 0.069 0.000 1.050 31 D HN 2.219 nan 8.370 nan 0.000 0.426 32 G N -0.208 108.620 108.800 0.047 0.000 2.184 32 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.264 32 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.264 32 G C 0.324 175.223 174.900 -0.002 0.000 0.975 32 G CA 0.806 45.919 45.100 0.022 0.000 0.642 32 G HN 0.623 nan 8.290 nan 0.000 0.536 33 K N 0.552 120.949 120.400 -0.004 0.000 2.265 33 K HA 0.604 4.924 4.320 -0.000 0.000 0.267 33 K C -0.086 176.438 176.600 -0.126 0.000 0.994 33 K CA -0.725 55.487 56.287 -0.124 0.000 0.860 33 K CB 1.494 33.851 32.500 -0.238 0.000 1.099 33 K HN -0.001 nan 8.250 nan 0.000 0.448 34 V N 6.500 126.329 119.914 -0.141 0.000 2.385 34 V HA 0.118 4.238 4.120 -0.000 0.000 0.269 34 V C 0.153 176.146 176.094 -0.169 0.000 1.043 34 V CA -0.243 62.021 62.300 -0.060 0.000 0.906 34 V CB 0.602 32.411 31.823 -0.023 0.000 0.995 34 V HN 0.835 nan 8.190 nan 0.000 0.467 35 Y N 3.689 123.958 120.300 -0.051 0.000 2.301 35 Y HA 0.200 4.750 4.550 -0.000 0.000 0.295 35 Y C 0.814 176.566 175.900 -0.247 0.000 1.119 35 Y CA 0.563 58.611 58.100 -0.087 0.000 1.162 35 Y CB 0.511 38.926 38.460 -0.074 0.000 1.046 35 Y HN 0.387 nan 8.280 nan 0.000 0.538 36 V N 0.635 120.470 119.914 -0.132 0.000 2.623 36 V HA 0.203 4.323 4.120 -0.000 0.000 0.304 36 V C -0.704 175.310 176.094 -0.134 0.000 1.054 36 V CA -1.578 60.538 62.300 -0.307 0.000 0.882 36 V CB 1.942 33.480 31.823 -0.475 0.000 1.002 36 V HN 0.036 nan 8.190 nan 0.000 0.424 37 E N 2.185 122.328 120.200 -0.094 0.000 2.343 37 E HA 0.245 4.595 4.350 -0.000 0.000 0.269 37 E C -0.091 176.482 176.600 -0.045 0.000 1.047 37 E CA -0.686 55.690 56.400 -0.040 0.000 0.874 37 E CB 1.264 30.953 29.700 -0.017 0.000 1.033 37 E HN 0.562 nan 8.360 nan 0.000 0.409 38 K N 0.683 121.077 120.400 -0.011 0.000 2.543 38 K HA -0.166 4.154 4.320 -0.000 0.000 0.279 38 K C 0.742 177.337 176.600 -0.008 0.000 1.001 38 K CA 1.298 57.583 56.287 -0.003 0.000 1.088 38 K CB -0.160 32.371 32.500 0.051 0.000 0.863 38 K HN 0.771 nan 8.250 nan 0.000 0.488 39 G N 3.032 111.822 108.800 -0.017 0.000 2.195 39 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.246 39 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.246 39 G C -0.212 174.681 174.900 -0.012 0.000 0.984 39 G CA -0.077 45.020 45.100 -0.006 0.000 0.633 39 G HN 0.564 nan 8.290 nan 0.000 0.525 40 R N 0.031 120.515 120.500 -0.027 0.000 2.732 40 R HA 0.650 4.990 4.340 -0.000 0.000 0.278 40 R C 0.388 176.673 176.300 -0.026 0.000 0.976 40 R CA -1.169 54.922 56.100 -0.015 0.000 0.963 40 R CB 0.982 31.278 30.300 -0.006 0.000 1.150 40 R HN 0.372 nan 8.270 nan 0.000 0.478 41 R N 0.670 121.177 120.500 0.011 0.000 2.390 41 R HA 0.243 4.583 4.340 -0.000 0.000 0.291 41 R C -0.595 175.745 176.300 0.068 0.000 1.070 41 R CA -0.345 55.763 56.100 0.014 0.000 1.014 41 R CB 0.733 31.045 30.300 0.021 0.000 1.007 41 R HN 0.278 nan 8.270 nan 0.000 0.466 42 V N 4.984 124.913 119.914 0.024 0.000 2.455 42 V HA 0.128 4.248 4.120 -0.000 0.000 0.273 42 V C 0.714 176.897 176.094 0.148 0.000 1.045 42 V CA -0.282 62.086 62.300 0.113 0.000 0.976 42 V CB 0.769 32.543 31.823 -0.080 0.000 0.993 42 V HN 0.993 nan 8.190 nan 0.000 0.475 43 T N 2.358 117.064 114.554 0.253 0.000 2.912 43 T HA 0.604 4.954 4.350 -0.000 0.000 0.280 43 T C 1.282 175.956 174.700 -0.043 0.000 0.989 43 T CA -0.056 62.024 62.100 -0.034 0.000 0.995 43 T CB 1.812 70.519 68.868 -0.268 0.000 1.077 43 T HN 0.647 nan 8.240 nan 0.000 0.531 44 A N 0.728 123.511 122.820 -0.062 0.000 1.972 44 A HA -0.013 4.307 4.320 -0.000 0.000 0.219 44 A C 2.382 179.934 177.584 -0.053 0.000 1.169 44 A CA 1.714 53.725 52.037 -0.043 0.000 0.635 44 A CB -0.903 18.074 19.000 -0.038 0.000 0.810 44 A HN 0.896 nan 8.150 nan 0.000 0.446 45 R N -0.323 120.110 120.500 -0.112 0.000 2.096 45 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 45 R C 1.786 178.053 176.300 -0.055 0.000 1.127 45 R CA 2.209 58.241 56.100 -0.113 0.000 0.968 45 R CB -0.901 29.289 30.300 -0.184 0.000 0.861 45 R HN 0.745 nan 8.270 nan 0.000 0.440 46 H N -0.637 118.438 119.070 0.010 0.000 2.321 46 H HA -0.068 4.488 4.556 -0.000 0.000 0.300 46 H C 1.698 177.020 175.328 -0.010 0.000 1.087 46 H CA 1.242 57.306 56.048 0.027 0.000 1.319 46 H CB 0.076 29.840 29.762 0.004 0.000 1.379 46 H HN 0.092 nan 8.280 nan 0.000 0.501 47 I N 0.985 121.604 120.570 0.082 0.000 2.208 47 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 47 I C 2.268 178.383 176.117 -0.004 0.000 1.097 47 I CA 1.352 62.653 61.300 0.002 0.000 1.363 47 I CB -0.884 37.107 38.000 -0.014 0.000 1.051 47 I HN 0.263 nan 8.210 nan 0.000 0.413 48 R N 0.238 120.745 120.500 0.012 0.000 2.081 48 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 48 R C 2.280 178.602 176.300 0.037 0.000 1.131 48 R CA 1.362 57.471 56.100 0.014 0.000 0.960 48 R CB -0.258 30.047 30.300 0.008 0.000 0.856 48 R HN 0.510 nan 8.270 nan 0.000 0.436 49 Q N 0.366 120.216 119.800 0.083 0.000 2.084 49 Q HA -0.142 4.198 4.340 -0.000 0.000 0.202 49 Q C 2.245 178.317 176.000 0.121 0.000 0.978 49 Q CA 1.280 57.180 55.803 0.160 0.000 0.844 49 Q CB -0.117 28.804 28.738 0.306 0.000 0.898 49 Q HN 0.328 nan 8.270 nan 0.000 0.426 50 L N 0.546 121.728 121.223 -0.068 0.000 2.012 50 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 50 L C 2.550 179.342 176.870 -0.129 0.000 1.073 50 L CA 1.413 56.062 54.840 -0.320 0.000 0.748 50 L CB -0.430 41.409 42.059 -0.367 0.000 0.891 50 L HN 0.324 nan 8.230 nan 0.000 0.431 51 E N 0.536 120.699 120.200 -0.062 0.000 2.051 51 E HA -0.295 4.055 4.350 -0.000 0.000 0.192 51 E C 2.248 178.848 176.600 0.001 0.000 0.991 51 E CA 1.403 57.787 56.400 -0.027 0.000 0.799 51 E CB 0.045 29.735 29.700 -0.018 0.000 0.748 51 E HN 0.307 nan 8.360 nan 0.000 0.449 52 K N 0.267 120.680 120.400 0.021 0.000 2.057 52 K HA -0.175 4.145 4.320 -0.000 0.000 0.207 52 K C 1.142 177.773 176.600 0.052 0.000 1.049 52 K CA 1.862 58.172 56.287 0.038 0.000 0.931 52 K CB 0.028 32.558 32.500 0.051 0.000 0.714 52 K HN 0.051 nan 8.250 nan 0.000 0.440 53 D N -0.452 119.993 120.400 0.075 0.000 2.363 53 D HA 0.054 4.694 4.640 -0.000 0.000 0.226 53 D C 0.609 176.945 176.300 0.059 0.000 1.020 53 D CA 0.974 55.032 54.000 0.097 0.000 0.892 53 D CB 0.295 41.222 40.800 0.211 0.000 0.900 53 D HN 0.513 nan 8.370 nan 0.000 0.531 54 G N 0.532 109.348 108.800 0.027 0.000 2.246 54 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.273 54 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.273 54 G C 0.213 175.125 174.900 0.020 0.000 1.055 54 G CA 0.063 45.176 45.100 0.022 0.000 0.851 54 G HN 0.283 nan 8.290 nan 0.000 0.500 55 V N 0.208 120.109 119.914 -0.023 0.000 2.356 55 V HA 0.258 4.378 4.120 -0.000 0.000 0.258 55 V C 1.083 177.163 176.094 -0.023 0.000 1.065 55 V CA 0.534 62.812 62.300 -0.036 0.000 0.935 55 V CB 0.806 32.520 31.823 -0.182 0.000 1.061 55 V HN 0.496 nan 8.190 nan 0.000 0.484 56 N N 3.085 121.822 118.700 0.062 0.000 2.227 56 N HA 0.301 5.041 4.740 -0.000 0.000 0.196 56 N C -0.529 175.003 175.510 0.037 0.000 1.142 56 N CA 0.043 53.124 53.050 0.051 0.000 0.887 56 N CB 0.595 39.144 38.487 0.103 0.000 1.022 56 N HN 0.511 nan 8.380 nan 0.000 0.500 57 F N 1.262 121.202 119.950 -0.017 0.000 2.540 57 F HA 0.532 5.059 4.527 -0.000 0.000 0.317 57 F C -0.204 175.594 175.800 -0.003 0.000 1.104 57 F CA -1.314 56.682 58.000 -0.007 0.000 0.913 57 F CB 1.390 40.387 39.000 -0.004 0.000 1.170 57 F HN -0.201 nan 8.300 nan 0.000 0.450 58 I N -1.433 119.226 120.570 0.147 0.000 2.957 58 I HA 0.623 4.792 4.170 -0.000 0.000 0.310 58 I C -0.808 175.384 176.117 0.125 0.000 1.063 58 I CA -1.022 60.354 61.300 0.128 0.000 1.033 58 I CB 2.014 40.080 38.000 0.109 0.000 1.230 58 I HN 0.442 nan 8.210 nan 0.000 0.447 59 E N 1.942 122.210 120.200 0.113 0.000 2.354 59 E HA 0.487 4.836 4.350 -0.000 0.000 0.269 59 E C -1.155 175.423 176.600 -0.037 0.000 1.036 59 E CA -0.583 55.845 56.400 0.047 0.000 0.876 59 E CB 2.076 31.806 29.700 0.051 0.000 1.009 59 E HN 0.396 nan 8.360 nan 0.000 0.416 60 V N 4.015 123.808 119.914 -0.201 0.000 2.638 60 V HA 0.277 4.397 4.120 -0.000 0.000 0.306 60 V C -2.379 173.472 176.094 -0.406 0.000 1.052 60 V CA -2.236 59.734 62.300 -0.550 0.000 0.885 60 V CB 1.849 33.317 31.823 -0.593 0.000 0.999 60 V HN 0.596 nan 8.190 nan 0.000 0.424 61 P HA 0.108 nan 4.420 nan 0.000 0.268 61 P C 1.055 178.293 177.300 -0.102 0.000 1.205 61 P CA 0.149 63.125 63.100 -0.207 0.000 0.771 61 P CB 0.808 32.410 31.700 -0.164 0.000 0.858 62 V N 2.424 122.312 119.914 -0.044 0.000 2.568 62 V HA -0.260 3.860 4.120 -0.000 0.000 0.253 62 V C 2.030 178.138 176.094 0.023 0.000 1.072 62 V CA 1.936 64.234 62.300 -0.004 0.000 1.084 62 V CB -1.350 30.475 31.823 0.003 0.000 0.676 62 V HN 0.550 nan 8.190 nan 0.000 0.469 63 E N -0.703 119.506 120.200 0.015 0.000 2.187 63 E HA -0.284 4.066 4.350 -0.000 0.000 0.199 63 E C 1.911 178.536 176.600 0.041 0.000 1.004 63 E CA 1.646 58.059 56.400 0.022 0.000 0.813 63 E CB -0.532 29.180 29.700 0.020 0.000 0.736 63 E HN 0.788 nan 8.360 nan 0.000 0.468 64 Y N -0.044 120.205 120.300 -0.085 0.000 2.207 64 Y HA -0.230 4.320 4.550 -0.000 0.000 0.287 64 Y C 1.931 177.801 175.900 -0.050 0.000 1.156 64 Y CA 1.187 59.241 58.100 -0.078 0.000 1.182 64 Y CB 0.038 38.416 38.460 -0.137 0.000 0.979 64 Y HN 0.070 nan 8.280 nan 0.000 0.521 65 I N -0.448 120.203 120.570 0.134 0.000 3.111 65 I HA -0.102 4.068 4.170 -0.000 0.000 0.272 65 I C 1.381 177.502 176.117 0.006 0.000 1.268 65 I CA 0.807 62.154 61.300 0.078 0.000 1.467 65 I CB -0.001 38.043 38.000 0.073 0.000 1.087 65 I HN 0.203 nan 8.210 nan 0.000 0.467 66 V N -2.630 117.277 119.914 -0.011 0.000 3.176 66 V HA 0.615 4.735 4.120 -0.000 0.000 0.332 66 V C 1.284 177.348 176.094 -0.049 0.000 1.414 66 V CA 0.173 62.458 62.300 -0.025 0.000 1.133 66 V CB -0.524 31.293 31.823 -0.011 0.000 1.088 66 V HN 0.362 nan 8.190 nan 0.000 0.473 67 G N 1.341 110.085 108.800 -0.093 0.000 2.184 67 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 67 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 67 G C 0.796 175.641 174.900 -0.092 0.000 0.975 67 G CA 0.806 45.831 45.100 -0.125 0.000 0.642 67 G HN 0.554 nan 8.290 nan 0.000 0.536 68 K N -0.782 119.584 120.400 -0.056 0.000 2.296 68 K HA 0.280 4.600 4.320 -0.000 0.000 0.200 68 K C 0.731 177.326 176.600 -0.007 0.000 1.048 68 K CA 0.865 57.139 56.287 -0.023 0.000 0.966 68 K CB 0.526 33.023 32.500 -0.004 0.000 0.754 68 K HN 0.304 nan 8.250 nan 0.000 0.466 69 V N 2.419 122.323 119.914 -0.018 0.000 2.384 69 V HA 0.086 4.206 4.120 -0.000 0.000 0.287 69 V C -0.038 175.998 176.094 -0.095 0.000 1.020 69 V CA -0.862 61.461 62.300 0.039 0.000 0.850 69 V CB 1.477 33.394 31.823 0.156 0.000 0.987 69 V HN 0.210 nan 8.190 nan 0.000 0.436 70 S N 4.443 120.114 115.700 -0.049 0.000 2.592 70 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 70 S C 0.398 174.891 174.600 -0.177 0.000 1.326 70 S CA -0.174 57.942 58.200 -0.140 0.000 1.024 70 S CB 1.333 64.497 63.200 -0.060 0.000 0.921 70 S HN 1.288 nan 8.310 nan 0.000 0.527 71 A N 2.352 125.004 122.820 -0.279 0.000 2.520 71 A HA 0.433 4.753 4.320 -0.000 0.000 0.235 71 A C 0.294 177.869 177.584 -0.015 0.000 1.065 71 A CA -0.025 51.891 52.037 -0.201 0.000 0.764 71 A CB -0.020 18.888 19.000 -0.153 0.000 1.002 71 A HN 0.730 nan 8.150 nan 0.000 0.502 72 K N 1.253 121.682 120.400 0.049 0.000 2.422 72 K HA 0.243 4.562 4.320 -0.000 0.000 0.251 72 K C -0.657 175.764 176.600 -0.297 0.000 0.933 72 K CA -0.743 55.384 56.287 -0.266 0.000 0.798 72 K CB 1.816 33.884 32.500 -0.721 0.000 1.238 72 K HN 0.622 nan 8.250 nan 0.000 0.428 73 D N 0.580 120.822 120.400 -0.265 0.000 2.310 73 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 73 D C 1.287 177.547 176.300 -0.068 0.000 0.965 73 D CA 1.330 55.264 54.000 -0.109 0.000 0.879 73 D CB 0.069 40.863 40.800 -0.010 0.000 0.921 73 D HN 0.546 nan 8.370 nan 0.000 0.510 74 Y N -0.748 119.563 120.300 0.018 0.000 2.466 74 Y HA 0.288 4.838 4.550 -0.000 0.000 0.272 74 Y C 0.391 176.275 175.900 -0.028 0.000 1.169 74 Y CA -0.807 57.285 58.100 -0.014 0.000 1.285 74 Y CB -0.566 37.877 38.460 -0.028 0.000 1.078 74 Y HN -0.234 nan 8.280 nan 0.000 0.523 75 V N -0.875 119.007 119.914 -0.053 0.000 2.680 75 V HA 0.496 4.616 4.120 -0.000 0.000 0.309 75 V C -0.766 175.279 176.094 -0.081 0.000 1.052 75 V CA -1.359 60.907 62.300 -0.057 0.000 0.908 75 V CB 2.012 33.773 31.823 -0.103 0.000 1.001 75 V HN 0.216 nan 8.190 nan 0.000 0.431 76 N N 2.279 120.917 118.700 -0.104 0.000 2.462 76 N HA 0.273 5.013 4.740 -0.000 0.000 0.242 76 N C 0.664 176.138 175.510 -0.060 0.000 1.010 76 N CA -0.197 52.806 53.050 -0.078 0.000 0.939 76 N CB 1.562 39.989 38.487 -0.100 0.000 1.127 76 N HN 0.814 nan 8.380 nan 0.000 0.509 77 E N 2.187 122.381 120.200 -0.009 0.000 2.265 77 E HA -0.050 4.300 4.350 -0.000 0.000 0.196 77 E C 1.486 178.098 176.600 0.021 0.000 0.996 77 E CA 1.058 57.474 56.400 0.025 0.000 0.832 77 E CB 0.016 29.766 29.700 0.083 0.000 0.756 77 E HN 0.701 nan 8.360 nan 0.000 0.491 78 A N 0.490 123.316 122.820 0.009 0.000 2.125 78 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 78 A C 2.140 179.742 177.584 0.031 0.000 1.156 78 A CA 1.739 53.786 52.037 0.017 0.000 0.671 78 A CB -0.644 18.362 19.000 0.010 0.000 0.794 78 A HN 0.344 nan 8.150 nan 0.000 0.459 79 T N -3.388 111.182 114.554 0.027 0.000 3.092 79 T HA 0.406 4.756 4.350 -0.000 0.000 0.258 79 T C 0.890 175.690 174.700 0.166 0.000 1.031 79 T CA 0.344 62.496 62.100 0.086 0.000 0.925 79 T CB -0.061 68.803 68.868 -0.007 0.000 1.036 79 T HN 0.411 nan 8.240 nan 0.000 0.544 80 G N 0.825 109.681 108.800 0.092 0.000 2.554 80 G HA2 0.480 4.440 3.960 -0.000 0.000 0.238 80 G HA3 0.480 4.440 3.960 -0.000 0.000 0.238 80 G C -0.691 174.269 174.900 0.099 0.000 1.259 80 G CA -0.473 44.681 45.100 0.090 0.000 0.843 80 G HN 0.570 nan 8.290 nan 0.000 0.582 81 E N -0.594 119.659 120.200 0.089 0.000 2.343 81 E HA 0.440 4.790 4.350 -0.000 0.000 0.270 81 E C -1.402 175.214 176.600 0.026 0.000 0.895 81 E CA -0.909 55.519 56.400 0.046 0.000 0.767 81 E CB 2.662 32.376 29.700 0.024 0.000 1.248 81 E HN 0.287 nan 8.360 nan 0.000 0.440 82 L N 2.629 123.861 121.223 0.016 0.000 2.343 82 L HA 0.496 4.836 4.340 -0.000 0.000 0.278 82 L C -1.702 175.178 176.870 0.016 0.000 0.996 82 L CA -0.383 54.465 54.840 0.013 0.000 0.831 82 L CB 1.012 43.078 42.059 0.012 0.000 1.232 82 L HN 0.462 nan 8.230 nan 0.000 0.413 83 I N 6.597 127.177 120.570 0.017 0.000 2.355 83 I HA 0.423 4.593 4.170 -0.000 0.000 0.288 83 I C -0.439 175.702 176.117 0.040 0.000 0.999 83 I CA -0.043 61.270 61.300 0.023 0.000 1.163 83 I CB 1.313 39.319 38.000 0.010 0.000 1.316 83 I HN 0.446 nan 8.210 nan 0.000 0.454 84 I N 5.605 126.217 120.570 0.070 0.000 2.330 84 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 84 I C -0.178 175.993 176.117 0.090 0.000 1.001 84 I CA -0.369 60.995 61.300 0.108 0.000 1.193 84 I CB 1.406 39.526 38.000 0.201 0.000 1.345 84 I HN 0.471 nan 8.210 nan 0.000 0.461 85 T N 5.913 120.492 114.554 0.041 0.000 2.744 85 T HA 0.708 5.058 4.350 -0.000 0.000 0.291 85 T C -0.058 174.608 174.700 -0.058 0.000 0.957 85 T CA -0.463 61.632 62.100 -0.008 0.000 1.002 85 T CB 1.220 70.081 68.868 -0.012 0.000 0.919 85 T HN 0.737 nan 8.240 nan 0.000 0.468 86 A N 3.739 126.462 122.820 -0.161 0.000 2.606 86 A HA 0.722 5.042 4.320 -0.000 0.000 0.293 86 A C -1.088 176.284 177.584 -0.354 0.000 1.082 86 A CA -1.061 50.775 52.037 -0.335 0.000 0.685 86 A CB 1.252 19.782 19.000 -0.782 0.000 1.284 86 A HN 0.607 nan 8.150 nan 0.000 0.408 87 N N 1.929 120.434 118.700 -0.326 0.000 2.439 87 N HA 0.229 4.969 4.740 -0.000 0.000 0.249 87 N C -0.778 174.522 175.510 -0.351 0.000 1.003 87 N CA -0.034 52.859 53.050 -0.263 0.000 0.942 87 N CB 1.635 40.033 38.487 -0.148 0.000 1.115 87 N HN 0.719 nan 8.380 nan 0.000 0.505 88 Q N 1.865 121.464 119.800 -0.335 0.000 2.377 88 Q HA 0.118 4.458 4.340 -0.000 0.000 0.249 88 Q C -0.879 175.075 176.000 -0.076 0.000 1.005 88 Q CA -0.198 55.473 55.803 -0.219 0.000 0.912 88 Q CB 0.445 29.113 28.738 -0.115 0.000 1.223 88 Q HN 0.398 nan 8.270 nan 0.000 0.459 89 E N 5.130 125.309 120.200 -0.035 0.000 2.035 89 E HA 0.263 4.613 4.350 -0.000 0.000 0.271 89 E C -0.777 175.831 176.600 0.013 0.000 0.953 89 E CA -0.220 56.171 56.400 -0.014 0.000 0.777 89 E CB 0.942 30.634 29.700 -0.013 0.000 1.104 89 E HN 0.568 nan 8.360 nan 0.000 0.408 90 I N 2.318 122.894 120.570 0.011 0.000 2.312 90 I HA 0.084 4.254 4.170 -0.000 0.000 0.290 90 I C 0.342 176.467 176.117 0.012 0.000 1.008 90 I CA -0.442 60.870 61.300 0.019 0.000 1.226 90 I CB 1.477 39.489 38.000 0.020 0.000 1.371 90 I HN 0.305 nan 8.210 nan 0.000 0.468 91 S N 6.612 122.321 115.700 0.014 0.000 2.400 91 S HA 0.329 4.799 4.470 -0.000 0.000 0.295 91 S C 1.176 175.781 174.600 0.009 0.000 1.113 91 S CA -0.607 57.599 58.200 0.010 0.000 1.064 91 S CB 0.353 63.559 63.200 0.010 0.000 0.990 91 S HN 0.591 nan 8.310 nan 0.000 0.502 92 L N 4.016 125.243 121.223 0.007 0.000 2.093 92 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 92 L C 2.632 179.506 176.870 0.005 0.000 1.085 92 L CA 1.308 56.151 54.840 0.006 0.000 0.755 92 L CB -0.448 41.614 42.059 0.004 0.000 0.904 92 L HN 0.699 nan 8.230 nan 0.000 0.435 93 E N 0.738 120.941 120.200 0.005 0.000 2.058 93 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 93 E C 2.225 178.828 176.600 0.005 0.000 0.997 93 E CA 1.477 57.879 56.400 0.004 0.000 0.801 93 E CB -0.000 29.702 29.700 0.004 0.000 0.746 93 E HN 0.461 nan 8.360 nan 0.000 0.450 94 A N 0.823 123.647 122.820 0.007 0.000 1.898 94 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 94 A C 2.209 179.797 177.584 0.007 0.000 1.181 94 A CA 1.010 53.052 52.037 0.007 0.000 0.620 94 A CB -0.581 18.424 19.000 0.010 0.000 0.819 94 A HN 0.309 nan 8.150 nan 0.000 0.442 95 L N -0.779 120.449 121.223 0.008 0.000 2.046 95 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 95 L C 3.107 179.980 176.870 0.006 0.000 1.077 95 L CA 1.084 55.929 54.840 0.008 0.000 0.747 95 L CB -0.618 41.446 42.059 0.009 0.000 0.896 95 L HN 0.455 nan 8.230 nan 0.000 0.432 96 A N 0.299 123.122 122.820 0.005 0.000 1.902 96 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 96 A C 2.046 179.633 177.584 0.004 0.000 1.181 96 A CA 1.861 53.901 52.037 0.004 0.000 0.623 96 A CB -0.565 18.437 19.000 0.003 0.000 0.818 96 A HN 0.422 nan 8.150 nan 0.000 0.443 97 N N 0.344 119.046 118.700 0.004 0.000 2.069 97 N HA -0.143 4.596 4.740 -0.000 0.000 0.191 97 N C 1.637 177.149 175.510 0.004 0.000 1.031 97 N CA 1.599 54.651 53.050 0.004 0.000 0.852 97 N CB -0.610 37.879 38.487 0.004 0.000 1.018 97 N HN 0.520 nan 8.380 nan 0.000 0.423 98 L N 0.832 122.057 121.223 0.004 0.000 2.083 98 L HA -0.138 4.202 4.340 -0.000 0.000 0.209 98 L C 2.378 179.250 176.870 0.003 0.000 1.083 98 L CA 1.288 56.131 54.840 0.004 0.000 0.752 98 L CB -0.560 41.502 42.059 0.005 0.000 0.899 98 L HN 0.259 nan 8.230 nan 0.000 0.433 99 S N -1.774 113.928 115.700 0.003 0.000 2.447 99 S HA -0.069 4.401 4.470 -0.000 0.000 0.233 99 S C 1.193 175.795 174.600 0.002 0.000 1.006 99 S CA 0.346 58.548 58.200 0.003 0.000 0.957 99 S CB -0.061 63.141 63.200 0.003 0.000 0.773 99 S HN 0.304 nan 8.310 nan 0.000 0.507 100 Q N 0.000 119.801 119.800 0.002 0.000 2.315 100 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 100 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 100 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 100 Q HN 0.000 nan 8.270 nan 0.000 0.481