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 3cd6_1_X DATA FIRST_RESID 7 DATA SEQUENCE ERVVTIPLRD ARAEPNHKRA DKAMILIREH LAKHFSVDED AVRLDPSINE DATA SEQUENCE AAWARGRANT PSKIRVRAAR FEEEGEAIVE AE 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.714 176.600 0.191 0.000 1.382 7 E CA 0.000 56.533 56.400 0.221 0.000 0.976 7 E CB 0.000 29.789 29.700 0.149 0.000 0.812 8 R N 0.581 121.227 120.500 0.243 0.000 2.728 8 R HA 0.606 4.946 4.340 0.000 0.000 0.274 8 R C -1.713 174.702 176.300 0.192 0.000 1.030 8 R CA -0.955 55.252 56.100 0.177 0.000 0.876 8 R CB 1.103 31.478 30.300 0.125 0.000 1.259 8 R HN 0.114 nan 8.270 nan 0.000 0.468 9 V N 1.916 121.904 119.914 0.123 0.000 2.347 9 V HA 0.420 4.540 4.120 0.000 0.000 0.280 9 V C -0.367 175.781 176.094 0.090 0.000 1.021 9 V CA -0.593 61.766 62.300 0.097 0.000 0.847 9 V CB 1.361 33.219 31.823 0.057 0.000 0.990 9 V HN 0.508 nan 8.190 nan 0.000 0.444 10 V N 3.451 123.428 119.914 0.105 0.000 2.628 10 V HA 0.479 4.599 4.120 0.000 0.000 0.306 10 V C 0.262 176.355 176.094 -0.002 0.000 1.045 10 V CA -0.573 61.770 62.300 0.071 0.000 0.905 10 V CB 2.168 34.081 31.823 0.151 0.000 0.997 10 V HN 0.835 nan 8.190 nan 0.000 0.436 11 T N 5.859 120.390 114.554 -0.038 0.000 2.733 11 T HA 0.492 4.842 4.350 0.000 0.000 0.294 11 T C -0.121 174.464 174.700 -0.192 0.000 0.956 11 T CA -0.192 61.860 62.100 -0.080 0.000 0.987 11 T CB 0.198 69.039 68.868 -0.046 0.000 0.920 11 T HN 0.346 nan 8.240 nan 0.000 0.470 12 I N 6.567 126.976 120.570 -0.268 0.000 2.304 12 I HA 0.290 4.460 4.170 0.000 0.000 0.291 12 I C -2.124 173.840 176.117 -0.256 0.000 1.018 12 I CA -3.471 57.541 61.300 -0.480 0.000 1.260 12 I CB 0.554 38.300 38.000 -0.423 0.000 1.390 12 I HN 0.294 nan 8.210 nan 0.000 0.475 13 P HA 0.279 nan 4.420 nan 0.000 0.286 13 P C -0.173 177.090 177.300 -0.063 0.000 1.269 13 P CA -0.303 62.748 63.100 -0.081 0.000 0.787 13 P CB 1.549 33.235 31.700 -0.024 0.000 0.920 14 L N 3.680 124.872 121.223 -0.053 0.000 3.062 14 L HA 0.293 4.633 4.340 0.000 0.000 0.255 14 L C 2.177 179.027 176.870 -0.035 0.000 1.274 14 L CA -0.294 54.519 54.840 -0.045 0.000 1.047 14 L CB -0.281 41.743 42.059 -0.058 0.000 1.402 14 L HN 0.353 nan 8.230 nan 0.000 0.550 15 R N -1.394 119.093 120.500 -0.022 0.000 2.148 15 R HA -0.068 4.272 4.340 0.000 0.000 0.223 15 R C 0.616 176.907 176.300 -0.014 0.000 1.088 15 R CA 1.020 57.110 56.100 -0.017 0.000 0.985 15 R CB -0.145 30.150 30.300 -0.009 0.000 0.880 15 R HN 0.165 nan 8.270 nan 0.000 0.451 16 D N 1.484 121.880 120.400 -0.007 0.000 2.371 16 D HA 0.007 4.647 4.640 0.000 0.000 0.221 16 D C 1.487 177.778 176.300 -0.016 0.000 0.986 16 D CA 1.071 55.069 54.000 -0.004 0.000 0.899 16 D CB 0.257 41.063 40.800 0.011 0.000 0.902 16 D HN 0.458 nan 8.370 nan 0.000 0.530 17 A N 0.398 123.201 122.820 -0.029 0.000 2.209 17 A HA -0.068 4.252 4.320 0.000 0.000 0.212 17 A C 1.964 179.518 177.584 -0.050 0.000 1.158 17 A CA 0.363 52.372 52.037 -0.047 0.000 0.742 17 A CB -0.232 18.728 19.000 -0.066 0.000 0.790 17 A HN 0.084 nan 8.150 nan 0.000 0.472 18 R N -0.690 119.788 120.500 -0.036 0.000 2.307 18 R HA 0.123 4.463 4.340 0.000 0.000 0.199 18 R C 2.038 178.325 176.300 -0.023 0.000 1.000 18 R CA 0.677 56.759 56.100 -0.031 0.000 1.023 18 R CB -0.134 30.152 30.300 -0.023 0.000 0.908 18 R HN 0.484 nan 8.270 nan 0.000 0.473 19 A N 0.938 123.745 122.820 -0.021 0.000 1.970 19 A HA -0.062 4.258 4.320 0.000 0.000 0.216 19 A C 0.889 178.461 177.584 -0.020 0.000 1.170 19 A CA 0.391 52.419 52.037 -0.015 0.000 0.645 19 A CB 0.074 19.068 19.000 -0.010 0.000 0.816 19 A HN 0.125 nan 8.150 nan 0.000 0.447 20 E N 1.025 121.205 120.200 -0.034 0.000 2.343 20 E HA 0.324 4.674 4.350 0.000 0.000 0.269 20 E C -2.463 174.105 176.600 -0.055 0.000 1.047 20 E CA -2.577 53.794 56.400 -0.048 0.000 0.874 20 E CB 0.455 30.114 29.700 -0.069 0.000 1.033 20 E HN 0.159 nan 8.360 nan 0.000 0.409 21 P HA -0.100 nan 4.420 nan 0.000 0.263 21 P C 0.162 177.429 177.300 -0.056 0.000 1.175 21 P CA 0.340 63.429 63.100 -0.018 0.000 0.761 21 P CB 0.562 32.281 31.700 0.032 0.000 0.794 22 N N 1.923 120.639 118.700 0.026 0.000 2.132 22 N HA -0.217 4.523 4.740 0.000 0.000 0.191 22 N C 1.520 177.033 175.510 0.004 0.000 1.015 22 N CA 1.366 54.423 53.050 0.012 0.000 0.864 22 N CB -0.399 38.107 38.487 0.031 0.000 1.006 22 N HN 0.689 nan 8.380 nan 0.000 0.430 23 H N -0.114 118.930 119.070 -0.044 0.000 2.556 23 H HA 0.155 4.711 4.556 0.000 0.000 0.268 23 H C 0.343 175.633 175.328 -0.062 0.000 0.996 23 H CA 0.553 56.574 56.048 -0.045 0.000 1.157 23 H CB 0.059 29.809 29.762 -0.020 0.000 1.355 23 H HN 0.130 nan 8.280 nan 0.000 0.597 24 K N 0.389 120.538 120.400 -0.419 0.000 2.533 24 K HA 0.237 4.557 4.320 0.000 0.000 0.202 24 K C 1.560 177.994 176.600 -0.277 0.000 1.096 24 K CA -0.287 55.778 56.287 -0.371 0.000 1.056 24 K CB 0.906 33.147 32.500 -0.432 0.000 0.890 24 K HN 0.022 nan 8.250 nan 0.000 0.552 25 R N 0.844 121.195 120.500 -0.249 0.000 2.105 25 R HA -0.124 4.216 4.340 0.000 0.000 0.239 25 R C 2.177 178.303 176.300 -0.291 0.000 1.135 25 R CA 1.748 57.716 56.100 -0.221 0.000 0.967 25 R CB -0.267 29.929 30.300 -0.174 0.000 0.861 25 R HN 0.187 nan 8.270 nan 0.000 0.442 26 A N 1.259 123.787 122.820 -0.486 0.000 1.972 26 A HA -0.204 4.116 4.320 0.000 0.000 0.219 26 A C 1.365 178.663 177.584 -0.477 0.000 1.169 26 A CA 1.995 53.586 52.037 -0.744 0.000 0.635 26 A CB -0.369 17.641 19.000 -1.650 0.000 0.810 26 A HN 0.260 nan 8.150 nan 0.000 0.446 27 D N -0.678 119.543 120.400 -0.298 0.000 2.117 27 D HA -0.096 4.544 4.640 0.000 0.000 0.198 27 D C 1.915 178.199 176.300 -0.027 0.000 0.982 27 D CA 1.504 55.491 54.000 -0.022 0.000 0.828 27 D CB -0.104 40.702 40.800 0.011 0.000 0.967 27 D HN 0.331 nan 8.370 nan 0.000 0.464 28 K N 0.661 121.014 120.400 -0.079 0.000 2.217 28 K HA 0.150 4.470 4.320 0.000 0.000 0.202 28 K C 1.699 178.273 176.600 -0.044 0.000 1.051 28 K CA 0.770 57.027 56.287 -0.051 0.000 0.952 28 K CB -0.293 32.170 32.500 -0.062 0.000 0.736 28 K HN 0.074 nan 8.250 nan 0.000 0.453 29 A N 0.219 122.992 122.820 -0.078 0.000 1.877 29 A HA -0.141 4.179 4.320 0.000 0.000 0.216 29 A C 2.097 179.669 177.584 -0.020 0.000 1.186 29 A CA 1.773 53.771 52.037 -0.066 0.000 0.620 29 A CB -0.492 18.439 19.000 -0.115 0.000 0.822 29 A HN 0.339 nan 8.150 nan 0.000 0.443 30 M N -0.332 119.272 119.600 0.007 0.000 2.358 30 M HA 0.026 4.506 4.480 0.000 0.000 0.264 30 M C 1.655 177.983 176.300 0.046 0.000 1.064 30 M CA 1.163 56.497 55.300 0.058 0.000 1.093 30 M CB -0.567 32.115 32.600 0.137 0.000 1.401 30 M HN 0.455 nan 8.290 nan 0.000 0.440 31 I N -1.611 118.978 120.570 0.033 0.000 2.480 31 I HA -0.226 3.944 4.170 0.000 0.000 0.251 31 I C 1.863 178.003 176.117 0.038 0.000 1.124 31 I CA 0.677 61.997 61.300 0.033 0.000 1.444 31 I CB -0.292 37.723 38.000 0.024 0.000 1.098 31 I HN 0.189 nan 8.210 nan 0.000 0.428 32 L N 0.487 121.729 121.223 0.031 0.000 2.093 32 L HA -0.191 4.149 4.340 0.000 0.000 0.208 32 L C 2.501 179.415 176.870 0.073 0.000 1.085 32 L CA 1.423 56.292 54.840 0.049 0.000 0.755 32 L CB -0.404 41.670 42.059 0.025 0.000 0.904 32 L HN 0.225 nan 8.230 nan 0.000 0.435 33 I N -0.399 120.195 120.570 0.041 0.000 2.179 33 I HA -0.312 3.858 4.170 0.000 0.000 0.242 33 I C 2.860 179.024 176.117 0.077 0.000 1.088 33 I CA 1.268 62.590 61.300 0.036 0.000 1.357 33 I CB -0.320 37.685 38.000 0.009 0.000 1.051 33 I HN 0.219 nan 8.210 nan 0.000 0.409 34 R N 1.082 121.617 120.500 0.060 0.000 2.081 34 R HA -0.196 4.144 4.340 0.000 0.000 0.235 34 R C 2.121 178.470 176.300 0.082 0.000 1.131 34 R CA 1.688 57.820 56.100 0.053 0.000 0.960 34 R CB -0.084 30.237 30.300 0.036 0.000 0.856 34 R HN 0.408 nan 8.270 nan 0.000 0.436 35 E N -0.974 119.284 120.200 0.096 0.000 2.106 35 E HA -0.215 4.135 4.350 0.000 0.000 0.192 35 E C 1.961 178.658 176.600 0.161 0.000 0.984 35 E CA 0.885 57.347 56.400 0.103 0.000 0.806 35 E CB -0.200 29.551 29.700 0.086 0.000 0.750 35 E HN 0.463 nan 8.360 nan 0.000 0.458 36 H N 1.019 120.155 119.070 0.111 0.000 2.293 36 H HA -0.060 4.496 4.556 0.000 0.000 0.300 36 H C 2.167 177.658 175.328 0.272 0.000 1.082 36 H CA 1.274 57.434 56.048 0.186 0.000 1.308 36 H CB -0.001 29.811 29.762 0.082 0.000 1.375 36 H HN 0.112 nan 8.280 nan 0.000 0.495 37 L N 0.238 121.677 121.223 0.359 0.000 2.275 37 L HA -0.109 4.231 4.340 0.000 0.000 0.215 37 L C 2.930 179.976 176.870 0.294 0.000 1.119 37 L CA 0.821 55.864 54.840 0.339 0.000 0.790 37 L CB -0.351 41.754 42.059 0.076 0.000 0.919 37 L HN 0.256 nan 8.230 nan 0.000 0.443 38 A N -0.043 122.886 122.820 0.182 0.000 1.930 38 A HA -0.166 4.154 4.320 0.000 0.000 0.215 38 A C 2.413 180.064 177.584 0.113 0.000 1.176 38 A CA 1.387 53.496 52.037 0.119 0.000 0.632 38 A CB -0.236 18.805 19.000 0.068 0.000 0.819 38 A HN 0.299 nan 8.150 nan 0.000 0.445 39 K N -0.891 119.566 120.400 0.094 0.000 1.991 39 K HA -0.151 4.169 4.320 0.000 0.000 0.207 39 K C 1.871 178.417 176.600 -0.089 0.000 1.045 39 K CA 1.370 57.639 56.287 -0.029 0.000 0.937 39 K CB -0.384 32.056 32.500 -0.100 0.000 0.720 39 K HN 0.639 nan 8.250 nan 0.000 0.438 40 H N -1.414 117.626 119.070 -0.049 0.000 2.491 40 H HA -0.067 4.489 4.556 0.000 0.000 0.290 40 H C 0.968 176.160 175.328 -0.227 0.000 1.050 40 H CA 1.021 56.986 56.048 -0.139 0.000 1.309 40 H CB 0.210 29.865 29.762 -0.178 0.000 1.392 40 H HN 0.220 nan 8.280 nan 0.000 0.554 41 F N 0.159 120.153 119.950 0.073 0.000 2.653 41 F HA 0.151 4.678 4.527 0.000 0.000 0.304 41 F C 0.788 176.591 175.800 0.005 0.000 1.092 41 F CA -0.115 57.909 58.000 0.040 0.000 1.279 41 F CB 0.544 39.568 39.000 0.039 0.000 1.044 41 F HN -0.241 nan 8.300 nan 0.000 0.564 42 S N 0.786 116.551 115.700 0.108 0.000 3.608 42 S HA -0.089 4.381 4.470 0.000 0.000 0.382 42 S C -0.238 174.394 174.600 0.053 0.000 0.945 42 S CA 0.487 58.715 58.200 0.046 0.000 1.256 42 S CB -2.060 61.146 63.200 0.010 0.000 0.913 42 S HN 0.216 nan 8.310 nan 0.000 0.518 43 V N -2.380 117.570 119.914 0.060 0.000 3.182 43 V HA 0.698 4.818 4.120 0.000 0.000 0.308 43 V C -0.137 175.968 176.094 0.019 0.000 1.240 43 V CA -1.471 60.847 62.300 0.030 0.000 1.063 43 V CB 1.315 33.147 31.823 0.015 0.000 1.076 43 V HN 0.152 nan 8.190 nan 0.000 0.446 44 D N 0.457 120.858 120.400 0.002 0.000 2.339 44 D HA 0.274 4.914 4.640 0.000 0.000 0.245 44 D C 1.079 177.379 176.300 0.000 0.000 1.115 44 D CA -0.138 53.862 54.000 0.000 0.000 0.917 44 D CB 1.472 42.268 40.800 -0.006 0.000 1.192 44 D HN 0.733 nan 8.370 nan 0.000 0.428 45 E N 0.359 120.562 120.200 0.006 0.000 2.268 45 E HA -0.155 4.195 4.350 0.000 0.000 0.195 45 E C 0.463 177.061 176.600 -0.003 0.000 0.995 45 E CA 0.908 57.313 56.400 0.009 0.000 0.836 45 E CB 0.067 29.777 29.700 0.015 0.000 0.763 45 E HN 0.449 nan 8.360 nan 0.000 0.491 46 D N 0.787 121.183 120.400 -0.007 0.000 2.277 46 D HA -0.043 4.597 4.640 0.000 0.000 0.208 46 D C 1.582 177.867 176.300 -0.025 0.000 0.962 46 D CA 0.907 54.899 54.000 -0.013 0.000 0.865 46 D CB 0.099 40.893 40.800 -0.010 0.000 0.939 46 D HN 0.162 nan 8.370 nan 0.000 0.510 47 A N 0.384 123.183 122.820 -0.034 0.000 2.218 47 A HA 0.168 4.488 4.320 0.000 0.000 0.209 47 A C 0.771 178.305 177.584 -0.084 0.000 1.168 47 A CA -0.082 51.920 52.037 -0.058 0.000 0.804 47 A CB 0.179 19.143 19.000 -0.060 0.000 0.834 47 A HN 0.076 nan 8.150 nan 0.000 0.482 48 V N 1.507 121.381 119.914 -0.065 0.000 2.455 48 V HA 0.243 4.363 4.120 0.000 0.000 0.273 48 V C 0.499 176.550 176.094 -0.071 0.000 1.045 48 V CA -0.393 61.858 62.300 -0.082 0.000 0.976 48 V CB 0.773 32.564 31.823 -0.052 0.000 0.993 48 V HN 0.478 nan 8.190 nan 0.000 0.475 49 R N 5.553 125.999 120.500 -0.090 0.000 2.295 49 R HA 0.555 4.895 4.340 0.000 0.000 0.324 49 R C -1.321 174.947 176.300 -0.053 0.000 0.968 49 R CA -0.651 55.413 56.100 -0.061 0.000 0.837 49 R CB 0.935 31.201 30.300 -0.057 0.000 1.133 49 R HN 0.696 nan 8.270 nan 0.000 0.450 50 L N 3.970 125.174 121.223 -0.031 0.000 2.272 50 L HA 0.271 4.611 4.340 0.000 0.000 0.289 50 L C -0.038 176.824 176.870 -0.012 0.000 1.032 50 L CA -0.864 53.963 54.840 -0.021 0.000 0.810 50 L CB 1.487 43.544 42.059 -0.004 0.000 1.205 50 L HN 0.623 nan 8.230 nan 0.000 0.422 51 D N 4.873 125.267 120.400 -0.011 0.000 2.414 51 D HA 0.105 4.745 4.640 0.000 0.000 0.242 51 D C -1.604 174.695 176.300 -0.002 0.000 1.129 51 D CA -1.226 52.770 54.000 -0.005 0.000 0.885 51 D CB 1.396 42.195 40.800 -0.002 0.000 1.198 51 D HN 0.232 nan 8.370 nan 0.000 0.437 52 P HA -0.192 nan 4.420 nan 0.000 0.223 52 P C 0.917 178.218 177.300 0.001 0.000 1.140 52 P CA 1.179 64.272 63.100 -0.011 0.000 0.783 52 P CB 0.012 31.699 31.700 -0.022 0.000 0.759 53 S N -1.427 114.277 115.700 0.007 0.000 2.383 53 S HA -0.124 4.346 4.470 0.000 0.000 0.227 53 S C 1.878 176.493 174.600 0.026 0.000 1.026 53 S CA 0.962 59.170 58.200 0.014 0.000 0.981 53 S CB -1.404 61.801 63.200 0.009 0.000 0.818 53 S HN 0.121 nan 8.310 nan 0.000 0.472 54 I N 2.408 122.993 120.570 0.026 0.000 2.252 54 I HA -0.138 4.032 4.170 0.000 0.000 0.245 54 I C 2.786 178.949 176.117 0.078 0.000 1.102 54 I CA 1.385 62.707 61.300 0.037 0.000 1.385 54 I CB -0.601 37.413 38.000 0.023 0.000 1.064 54 I HN 0.331 nan 8.210 nan 0.000 0.414 55 N N 1.359 120.109 118.700 0.083 0.000 2.058 55 N HA -0.223 4.517 4.740 0.000 0.000 0.191 55 N C 1.735 177.364 175.510 0.197 0.000 1.037 55 N CA 1.730 54.866 53.050 0.143 0.000 0.848 55 N CB -0.063 38.442 38.487 0.031 0.000 1.021 55 N HN 0.303 nan 8.380 nan 0.000 0.422 56 E N -0.595 119.662 120.200 0.096 0.000 2.204 56 E HA -0.065 4.285 4.350 0.000 0.000 0.194 56 E C 1.798 178.470 176.600 0.119 0.000 0.989 56 E CA 0.854 57.313 56.400 0.097 0.000 0.824 56 E CB -0.119 29.605 29.700 0.040 0.000 0.756 56 E HN 0.502 nan 8.360 nan 0.000 0.477 57 A N 1.279 124.156 122.820 0.095 0.000 1.897 57 A HA 0.002 4.322 4.320 0.000 0.000 0.215 57 A C 2.334 179.960 177.584 0.071 0.000 1.181 57 A CA 1.423 53.500 52.037 0.067 0.000 0.620 57 A CB -0.400 18.624 19.000 0.040 0.000 0.821 57 A HN 0.279 nan 8.150 nan 0.000 0.443 58 A N -2.121 120.758 122.820 0.099 0.000 2.016 58 A HA 0.001 4.321 4.320 0.000 0.000 0.217 58 A C 1.629 179.205 177.584 -0.015 0.000 1.162 58 A CA 0.903 52.958 52.037 0.030 0.000 0.662 58 A CB -0.622 18.390 19.000 0.019 0.000 0.812 58 A HN 0.696 nan 8.150 nan 0.000 0.450 59 W N -0.570 120.723 121.300 -0.011 0.000 3.290 59 W HA 0.440 5.100 4.660 0.000 0.000 0.287 59 W C 2.153 178.669 176.519 -0.005 0.000 1.288 59 W CA 0.011 57.351 57.345 -0.008 0.000 1.725 59 W CB 0.017 29.473 29.460 -0.007 0.000 1.103 59 W HN 0.379 nan 8.180 nan 0.000 0.670 60 A N 0.972 123.890 122.820 0.164 0.000 1.917 60 A HA -0.205 4.115 4.320 0.000 0.000 0.219 60 A C 1.853 179.481 177.584 0.072 0.000 1.182 60 A CA 1.435 53.533 52.037 0.101 0.000 0.633 60 A CB -0.394 18.643 19.000 0.061 0.000 0.819 60 A HN 0.327 nan 8.150 nan 0.000 0.448 61 R N -1.067 119.458 120.500 0.041 0.000 2.586 61 R HA 0.415 4.755 4.340 0.000 0.000 0.306 61 R C 0.696 177.008 176.300 0.019 0.000 1.079 61 R CA 0.381 56.494 56.100 0.023 0.000 1.083 61 R CB 0.007 30.307 30.300 -0.000 0.000 1.306 61 R HN 0.728 nan 8.270 nan 0.000 0.567 62 G N 0.900 109.734 108.800 0.056 0.000 2.526 62 G HA2 -0.274 3.686 3.960 0.000 0.000 0.250 62 G HA3 -0.274 3.686 3.960 0.000 0.000 0.250 62 G C -0.171 174.693 174.900 -0.061 0.000 1.289 62 G CA -0.254 44.884 45.100 0.063 0.000 0.947 62 G HN 0.283 nan 8.290 nan 0.000 0.517 63 R N -0.213 120.226 120.500 -0.102 0.000 2.173 63 R HA 0.394 4.734 4.340 0.000 0.000 0.208 63 R C 2.727 178.849 176.300 -0.297 0.000 1.035 63 R CA 1.815 57.690 56.100 -0.375 0.000 1.004 63 R CB -0.299 29.884 30.300 -0.194 0.000 0.917 63 R HN 0.870 nan 8.270 nan 0.000 0.462 64 A N 0.292 123.026 122.820 -0.143 0.000 1.997 64 A HA 0.108 4.428 4.320 0.000 0.000 0.212 64 A C 0.324 177.850 177.584 -0.097 0.000 1.178 64 A CA 0.294 52.272 52.037 -0.100 0.000 0.698 64 A CB 0.241 19.225 19.000 -0.027 0.000 0.842 64 A HN 0.205 nan 8.150 nan 0.000 0.458 65 N N 1.662 120.309 118.700 -0.090 0.000 3.091 65 N HA 0.188 4.928 4.740 0.000 0.000 0.255 65 N C -1.077 174.381 175.510 -0.086 0.000 1.204 65 N CA 0.131 53.139 53.050 -0.070 0.000 0.990 65 N CB 0.879 39.343 38.487 -0.039 0.000 1.260 65 N HN 0.112 nan 8.380 nan 0.000 0.502 66 T N 2.413 116.900 114.554 -0.111 0.000 2.889 66 T HA 0.319 4.669 4.350 0.000 0.000 0.291 66 T C -1.842 172.813 174.700 -0.075 0.000 0.995 66 T CA -0.938 61.093 62.100 -0.116 0.000 1.092 66 T CB 1.255 70.028 68.868 -0.158 0.000 0.954 66 T HN 0.276 nan 8.240 nan 0.000 0.506 67 P HA 0.140 nan 4.420 nan 0.000 0.271 67 P C 0.778 178.051 177.300 -0.046 0.000 1.218 67 P CA -0.335 62.739 63.100 -0.043 0.000 0.780 67 P CB 0.799 32.480 31.700 -0.033 0.000 0.901 68 S N 1.549 117.226 115.700 -0.038 0.000 2.423 68 S HA -0.046 4.424 4.470 0.000 0.000 0.231 68 S C 0.736 175.311 174.600 -0.042 0.000 1.014 68 S CA 0.771 58.949 58.200 -0.037 0.000 0.965 68 S CB -0.237 62.946 63.200 -0.028 0.000 0.785 68 S HN 0.479 nan 8.310 nan 0.000 0.495 69 K N -0.184 120.191 120.400 -0.042 0.000 2.372 69 K HA 0.777 5.097 4.320 0.000 0.000 0.251 69 K C -1.436 175.133 176.600 -0.052 0.000 1.055 69 K CA -0.907 55.349 56.287 -0.052 0.000 0.879 69 K CB 2.121 34.596 32.500 -0.042 0.000 1.384 69 K HN 0.183 nan 8.250 nan 0.000 0.465 70 I N 1.012 121.545 120.570 -0.061 0.000 2.724 70 I HA 0.168 4.338 4.170 0.000 0.000 0.284 70 I C -1.547 174.538 176.117 -0.053 0.000 1.388 70 I CA -0.446 60.824 61.300 -0.050 0.000 1.081 70 I CB 1.256 39.228 38.000 -0.046 0.000 1.368 70 I HN 0.505 nan 8.210 nan 0.000 0.429 71 R N 5.656 126.137 120.500 -0.031 0.000 2.389 71 R HA 0.624 4.965 4.340 0.000 0.000 0.295 71 R C -1.003 175.289 176.300 -0.014 0.000 1.075 71 R CA -0.467 55.620 56.100 -0.021 0.000 1.005 71 R CB 1.763 32.059 30.300 -0.008 0.000 0.987 71 R HN 0.338 nan 8.270 nan 0.000 0.452 72 V N 3.541 123.451 119.914 -0.006 0.000 2.760 72 V HA 0.329 4.449 4.120 0.000 0.000 0.309 72 V C -0.753 175.358 176.094 0.027 0.000 1.077 72 V CA -0.906 61.395 62.300 0.001 0.000 0.910 72 V CB 2.119 33.933 31.823 -0.016 0.000 1.008 72 V HN 0.686 nan 8.190 nan 0.000 0.424 73 R N 4.143 124.655 120.500 0.019 0.000 2.229 73 R HA 0.798 5.138 4.340 0.000 0.000 0.328 73 R C -0.586 175.715 176.300 0.002 0.000 1.009 73 R CA -0.022 56.098 56.100 0.035 0.000 0.864 73 R CB 1.280 31.598 30.300 0.031 0.000 1.085 73 R HN 0.843 nan 8.270 nan 0.000 0.453 74 A N 3.094 125.918 122.820 0.006 0.000 2.393 74 A HA 0.781 5.101 4.320 0.000 0.000 0.306 74 A C -1.296 176.251 177.584 -0.061 0.000 1.050 74 A CA -0.646 51.298 52.037 -0.155 0.000 0.724 74 A CB 1.827 20.498 19.000 -0.549 0.000 1.248 74 A HN 0.800 nan 8.150 nan 0.000 0.424 75 A N 1.666 124.459 122.820 -0.045 0.000 2.340 75 A HA 0.857 5.177 4.320 0.000 0.000 0.331 75 A C -0.050 177.581 177.584 0.079 0.000 1.140 75 A CA -0.697 51.418 52.037 0.131 0.000 0.801 75 A CB 0.993 20.155 19.000 0.270 0.000 1.234 75 A HN 0.918 nan 8.150 nan 0.000 0.469 76 R N 1.469 122.103 120.500 0.223 0.000 2.451 76 R HA 0.659 4.999 4.340 0.000 0.000 0.307 76 R C -1.511 174.939 176.300 0.250 0.000 0.965 76 R CA -0.330 55.850 56.100 0.133 0.000 0.865 76 R CB 0.681 31.135 30.300 0.257 0.000 1.174 76 R HN 0.826 nan 8.270 nan 0.000 0.455 77 F N 0.156 120.128 119.950 0.037 0.000 3.016 77 F HA 0.610 5.137 4.527 0.000 0.000 0.324 77 F C -0.959 174.854 175.800 0.022 0.000 1.196 77 F CA -1.077 56.940 58.000 0.029 0.000 0.929 77 F CB 0.843 39.855 39.000 0.020 0.000 1.440 77 F HN 0.600 nan 8.300 nan 0.000 0.505 78 E N -0.178 120.204 120.200 0.303 0.000 8.699 78 E HA -0.164 4.186 4.350 0.000 0.000 0.471 78 E C 0.178 176.826 176.600 0.080 0.000 1.169 78 E CA 0.647 57.147 56.400 0.167 0.000 2.050 78 E CB 0.016 29.779 29.700 0.105 0.000 1.006 78 E HN 0.833 nan 8.360 nan 0.000 0.262 79 E N 1.655 121.893 120.200 0.064 0.000 2.038 79 E HA -0.249 4.101 4.350 0.000 0.000 0.195 79 E C 1.681 178.295 176.600 0.024 0.000 1.000 79 E CA 1.985 58.409 56.400 0.041 0.000 0.803 79 E CB -0.147 29.574 29.700 0.035 0.000 0.750 79 E HN 0.525 nan 8.360 nan 0.000 0.448 80 E N 1.373 121.580 120.200 0.013 0.000 2.170 80 E HA 0.017 4.367 4.350 0.000 0.000 0.191 80 E C 0.275 176.870 176.600 -0.008 0.000 0.981 80 E CA 0.986 57.386 56.400 0.002 0.000 0.830 80 E CB 0.081 29.779 29.700 -0.004 0.000 0.775 80 E HN 0.279 nan 8.360 nan 0.000 0.470 81 G N 1.674 110.462 108.800 -0.021 0.000 3.355 81 G HA2 -0.084 3.876 3.960 0.000 0.000 0.686 81 G HA3 -0.084 3.876 3.960 0.000 0.000 0.686 81 G C -0.847 173.996 174.900 -0.094 0.000 1.097 81 G CA -0.023 45.050 45.100 -0.044 0.000 0.881 81 G HN 0.319 nan 8.290 nan 0.000 0.550 82 E N 0.282 120.369 120.200 -0.189 0.000 2.407 82 E HA 0.852 5.202 4.350 0.000 0.000 0.279 82 E C -0.397 175.966 176.600 -0.395 0.000 1.012 82 E CA -0.602 55.645 56.400 -0.254 0.000 0.800 82 E CB 1.419 30.966 29.700 -0.256 0.000 1.276 82 E HN 1.996 nan 8.360 nan 0.000 0.452 83 A N 2.279 124.902 122.820 -0.329 0.000 2.332 83 A HA 0.645 4.965 4.320 0.000 0.000 0.300 83 A C -0.894 176.511 177.584 -0.299 0.000 1.153 83 A CA -0.734 51.085 52.037 -0.362 0.000 0.764 83 A CB 0.446 19.241 19.000 -0.343 0.000 1.174 83 A HN 0.600 nan 8.150 nan 0.000 0.467 84 I N 3.208 123.622 120.570 -0.260 0.000 2.331 84 I HA 0.427 4.597 4.170 0.000 0.000 0.292 84 I C -0.564 175.499 176.117 -0.090 0.000 0.998 84 I CA -0.525 60.715 61.300 -0.100 0.000 1.267 84 I CB 1.548 39.583 38.000 0.057 0.000 1.386 84 I HN 0.349 nan 8.210 nan 0.000 0.476 85 V N 5.847 125.706 119.914 -0.091 0.000 2.823 85 V HA 0.587 4.707 4.120 0.000 0.000 0.312 85 V C -0.411 175.659 176.094 -0.040 0.000 1.072 85 V CA -0.612 61.633 62.300 -0.091 0.000 0.937 85 V CB 2.042 33.787 31.823 -0.130 0.000 1.013 85 V HN 0.904 nan 8.190 nan 0.000 0.430 86 E N 2.157 122.342 120.200 -0.026 0.000 2.445 86 E HA 0.847 5.197 4.350 0.000 0.000 0.279 86 E C -0.675 175.922 176.600 -0.004 0.000 1.018 86 E CA -0.931 55.464 56.400 -0.008 0.000 0.816 86 E CB 2.023 31.724 29.700 0.002 0.000 1.356 86 E HN 0.815 nan 8.360 nan 0.000 0.462 87 A N 0.478 123.299 122.820 0.002 0.000 2.250 87 A HA 0.603 4.923 4.320 0.000 0.000 0.283 87 A C -0.172 177.416 177.584 0.007 0.000 1.206 87 A CA 0.204 52.244 52.037 0.004 0.000 0.840 87 A CB 0.283 19.288 19.000 0.007 0.000 1.220 87 A HN 0.762 nan 8.150 nan 0.000 0.505 88 E N 0.000 120.204 120.200 0.007 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.405 56.400 0.009 0.000 0.976 88 E CB 0.000 29.706 29.700 0.011 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440