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 1q81_1_Y 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 0.000 176.699 176.600 0.166 0.000 1.382 7 E CA 0.000 56.532 56.400 0.220 0.000 0.976 7 E CB 0.000 29.795 29.700 0.158 0.000 0.812 8 R N 0.945 121.574 120.500 0.215 0.000 2.741 8 R HA 0.637 4.977 4.340 0.000 0.000 0.274 8 R C -1.871 174.530 176.300 0.169 0.000 1.029 8 R CA -0.902 55.284 56.100 0.144 0.000 0.880 8 R CB 1.111 31.455 30.300 0.074 0.000 1.264 8 R HN 0.161 nan 8.270 nan 0.000 0.465 9 V N 1.578 121.557 119.914 0.108 0.000 2.459 9 V HA 0.570 4.690 4.120 0.000 0.000 0.295 9 V C -0.658 175.485 176.094 0.083 0.000 1.029 9 V CA -0.536 61.817 62.300 0.090 0.000 0.874 9 V CB 1.704 33.558 31.823 0.051 0.000 0.985 9 V HN 0.527 nan 8.190 nan 0.000 0.438 10 V N 3.289 123.256 119.914 0.089 0.000 2.876 10 V HA 0.491 4.611 4.120 0.000 0.000 0.312 10 V C -0.044 176.048 176.094 -0.003 0.000 1.085 10 V CA -0.616 61.722 62.300 0.064 0.000 0.945 10 V CB 2.640 34.558 31.823 0.159 0.000 1.017 10 V HN 0.841 nan 8.190 nan 0.000 0.428 11 T N 5.680 120.213 114.554 -0.034 0.000 2.733 11 T HA 0.524 4.874 4.350 0.000 0.000 0.294 11 T C -0.212 174.389 174.700 -0.165 0.000 0.956 11 T CA -0.161 61.896 62.100 -0.071 0.000 0.987 11 T CB 0.175 69.018 68.868 -0.041 0.000 0.920 11 T HN 0.326 nan 8.240 nan 0.000 0.470 12 I N 6.585 127.015 120.570 -0.233 0.000 2.315 12 I HA 0.324 4.494 4.170 0.000 0.000 0.291 12 I C -2.182 173.822 176.117 -0.188 0.000 1.006 12 I CA -3.295 57.767 61.300 -0.396 0.000 1.265 12 I CB 0.988 38.740 38.000 -0.413 0.000 1.387 12 I HN 0.300 nan 8.210 nan 0.000 0.475 13 P HA 0.307 nan 4.420 nan 0.000 0.293 13 P C -0.326 176.955 177.300 -0.032 0.000 1.300 13 P CA -0.360 62.714 63.100 -0.044 0.000 0.792 13 P CB 1.567 33.270 31.700 0.005 0.000 0.925 14 L N 4.136 125.339 121.223 -0.035 0.000 3.094 14 L HA 0.294 4.634 4.340 0.000 0.000 0.254 14 L C 2.130 178.984 176.870 -0.026 0.000 1.298 14 L CA -0.282 54.539 54.840 -0.032 0.000 1.050 14 L CB -0.294 41.736 42.059 -0.048 0.000 1.420 14 L HN 0.366 nan 8.230 nan 0.000 0.548 15 R N -1.715 118.778 120.500 -0.012 0.000 2.153 15 R HA -0.053 4.287 4.340 0.000 0.000 0.218 15 R C 0.540 176.834 176.300 -0.009 0.000 1.072 15 R CA 0.940 57.034 56.100 -0.010 0.000 0.990 15 R CB -0.102 30.197 30.300 -0.001 0.000 0.889 15 R HN 0.169 nan 8.270 nan 0.000 0.452 16 D N 1.329 121.728 120.400 -0.003 0.000 2.363 16 D HA 0.047 4.687 4.640 0.000 0.000 0.226 16 D C 1.404 177.694 176.300 -0.017 0.000 1.020 16 D CA 0.910 54.907 54.000 -0.003 0.000 0.892 16 D CB 0.450 41.255 40.800 0.009 0.000 0.900 16 D HN 0.453 nan 8.370 nan 0.000 0.531 17 A N 0.538 123.341 122.820 -0.029 0.000 2.167 17 A HA -0.077 4.243 4.320 0.000 0.000 0.214 17 A C 1.997 179.550 177.584 -0.052 0.000 1.151 17 A CA 0.393 52.400 52.037 -0.049 0.000 0.735 17 A CB -0.182 18.777 19.000 -0.068 0.000 0.802 17 A HN 0.102 nan 8.150 nan 0.000 0.467 18 R N -0.465 120.013 120.500 -0.037 0.000 2.236 18 R HA 0.124 4.464 4.340 0.000 0.000 0.208 18 R C 1.960 178.246 176.300 -0.024 0.000 1.036 18 R CA 0.760 56.842 56.100 -0.031 0.000 1.001 18 R CB -0.232 30.055 30.300 -0.023 0.000 0.896 18 R HN 0.418 nan 8.270 nan 0.000 0.464 19 A N 1.222 124.030 122.820 -0.021 0.000 2.209 19 A HA -0.072 4.248 4.320 0.000 0.000 0.212 19 A C 0.580 178.154 177.584 -0.018 0.000 1.158 19 A CA 0.430 52.458 52.037 -0.014 0.000 0.742 19 A CB -0.038 18.956 19.000 -0.010 0.000 0.790 19 A HN 0.147 nan 8.150 nan 0.000 0.472 20 E N 1.023 121.204 120.200 -0.032 0.000 2.179 20 E HA 0.402 4.752 4.350 0.000 0.000 0.275 20 E C -2.687 173.884 176.600 -0.048 0.000 0.945 20 E CA -2.903 53.471 56.400 -0.044 0.000 0.792 20 E CB 1.157 30.817 29.700 -0.068 0.000 1.125 20 E HN 0.036 nan 8.360 nan 0.000 0.397 21 P HA -0.135 nan 4.420 nan 0.000 0.259 21 P C -0.068 177.210 177.300 -0.038 0.000 1.155 21 P CA 0.277 63.390 63.100 0.022 0.000 0.759 21 P CB 0.550 32.319 31.700 0.116 0.000 0.753 22 N N 2.729 121.444 118.700 0.025 0.000 2.133 22 N HA -0.216 4.524 4.740 0.000 0.000 0.193 22 N C 1.606 177.098 175.510 -0.030 0.000 1.012 22 N CA 1.568 54.614 53.050 -0.007 0.000 0.871 22 N CB -0.839 37.661 38.487 0.021 0.000 1.011 22 N HN 0.697 nan 8.380 nan 0.000 0.435 23 H N 0.016 119.057 119.070 -0.049 0.000 2.563 23 H HA 0.145 4.701 4.556 0.000 0.000 0.272 23 H C 0.076 175.362 175.328 -0.070 0.000 1.005 23 H CA 0.608 56.627 56.048 -0.050 0.000 1.171 23 H CB -0.095 29.653 29.762 -0.023 0.000 1.351 23 H HN 0.160 nan 8.280 nan 0.000 0.602 24 K N 0.726 120.800 120.400 -0.544 0.000 2.792 24 K HA 0.261 4.581 4.320 0.000 0.000 0.207 24 K C 1.301 177.712 176.600 -0.315 0.000 1.103 24 K CA -0.304 55.709 56.287 -0.457 0.000 1.048 24 K CB 0.935 33.121 32.500 -0.523 0.000 0.777 24 K HN 0.072 nan 8.250 nan 0.000 0.468 25 R N 0.629 120.953 120.500 -0.292 0.000 2.066 25 R HA -0.051 4.289 4.340 0.000 0.000 0.232 25 R C 2.242 178.340 176.300 -0.337 0.000 1.131 25 R CA 1.524 57.471 56.100 -0.254 0.000 0.955 25 R CB -0.279 29.897 30.300 -0.207 0.000 0.851 25 R HN 0.207 nan 8.270 nan 0.000 0.432 26 A N 2.159 124.642 122.820 -0.563 0.000 1.884 26 A HA -0.265 4.055 4.320 0.000 0.000 0.219 26 A C 1.566 178.849 177.584 -0.502 0.000 1.197 26 A CA 2.298 53.819 52.037 -0.860 0.000 0.637 26 A CB -0.697 17.072 19.000 -2.053 0.000 0.827 26 A HN 0.271 nan 8.150 nan 0.000 0.450 27 D N -0.500 119.690 120.400 -0.350 0.000 2.123 27 D HA -0.162 4.478 4.640 0.000 0.000 0.196 27 D C 1.845 178.116 176.300 -0.049 0.000 0.992 27 D CA 1.795 55.773 54.000 -0.036 0.000 0.833 27 D CB -0.310 40.495 40.800 0.009 0.000 0.954 27 D HN 0.435 nan 8.370 nan 0.000 0.455 28 K N 0.841 121.178 120.400 -0.105 0.000 2.103 28 K HA 0.083 4.403 4.320 0.000 0.000 0.204 28 K C 1.798 178.364 176.600 -0.058 0.000 1.052 28 K CA 1.123 57.368 56.287 -0.070 0.000 0.945 28 K CB -0.526 31.924 32.500 -0.082 0.000 0.722 28 K HN 0.060 nan 8.250 nan 0.000 0.443 29 A N 0.716 123.479 122.820 -0.095 0.000 1.842 29 A HA -0.245 4.075 4.320 0.000 0.000 0.217 29 A C 2.114 179.682 177.584 -0.027 0.000 1.206 29 A CA 2.334 54.328 52.037 -0.073 0.000 0.630 29 A CB -0.820 18.111 19.000 -0.115 0.000 0.839 29 A HN 0.354 nan 8.150 nan 0.000 0.447 30 M N -0.058 119.538 119.600 -0.005 0.000 2.190 30 M HA -0.239 4.241 4.480 0.000 0.000 0.252 30 M C 1.950 178.271 176.300 0.035 0.000 1.076 30 M CA 1.881 57.210 55.300 0.049 0.000 1.079 30 M CB -0.926 31.747 32.600 0.122 0.000 1.303 30 M HN 0.488 nan 8.290 nan 0.000 0.412 31 I N -1.163 119.423 120.570 0.027 0.000 2.264 31 I HA -0.346 3.824 4.170 0.000 0.000 0.248 31 I C 2.190 178.324 176.117 0.027 0.000 1.111 31 I CA 1.115 62.429 61.300 0.024 0.000 1.382 31 I CB -0.536 37.472 38.000 0.015 0.000 1.060 31 I HN 0.316 nan 8.210 nan 0.000 0.418 32 L N 0.409 121.645 121.223 0.022 0.000 2.017 32 L HA -0.222 4.118 4.340 0.000 0.000 0.208 32 L C 2.561 179.472 176.870 0.068 0.000 1.073 32 L CA 1.506 56.370 54.840 0.040 0.000 0.745 32 L CB -0.473 41.599 42.059 0.021 0.000 0.894 32 L HN 0.213 nan 8.230 nan 0.000 0.432 33 I N -0.266 120.326 120.570 0.037 0.000 2.069 33 I HA -0.390 3.780 4.170 0.000 0.000 0.237 33 I C 2.851 179.014 176.117 0.076 0.000 1.053 33 I CA 1.595 62.916 61.300 0.036 0.000 1.311 33 I CB -0.516 37.487 38.000 0.005 0.000 1.030 33 I HN 0.290 nan 8.210 nan 0.000 0.398 34 R N 1.352 121.878 120.500 0.043 0.000 2.119 34 R HA -0.248 4.092 4.340 0.000 0.000 0.246 34 R C 2.031 178.362 176.300 0.052 0.000 1.146 34 R CA 2.237 58.356 56.100 0.030 0.000 0.962 34 R CB -0.306 30.003 30.300 0.016 0.000 0.863 34 R HN 0.482 nan 8.270 nan 0.000 0.442 35 E N -1.066 119.173 120.200 0.066 0.000 2.268 35 E HA -0.204 4.146 4.350 0.000 0.000 0.195 35 E C 1.891 178.549 176.600 0.095 0.000 0.995 35 E CA 0.686 57.122 56.400 0.060 0.000 0.836 35 E CB -0.200 29.528 29.700 0.048 0.000 0.763 35 E HN 0.529 nan 8.360 nan 0.000 0.491 36 H N 1.246 120.358 119.070 0.069 0.000 2.343 36 H HA 0.024 4.580 4.556 0.000 0.000 0.303 36 H C 2.145 177.618 175.328 0.242 0.000 1.068 36 H CA 0.933 57.082 56.048 0.169 0.000 1.359 36 H CB 0.100 29.968 29.762 0.176 0.000 1.402 36 H HN 0.116 nan 8.280 nan 0.000 0.515 37 L N 0.362 121.774 121.223 0.314 0.000 2.046 37 L HA -0.126 4.214 4.340 0.000 0.000 0.208 37 L C 3.046 180.011 176.870 0.159 0.000 1.077 37 L CA 1.053 56.008 54.840 0.193 0.000 0.747 37 L CB -0.599 41.408 42.059 -0.087 0.000 0.896 37 L HN 0.244 nan 8.230 nan 0.000 0.432 38 A N 0.084 122.947 122.820 0.071 0.000 2.019 38 A HA -0.230 4.090 4.320 0.000 0.000 0.219 38 A C 2.419 180.023 177.584 0.033 0.000 1.164 38 A CA 1.921 53.982 52.037 0.041 0.000 0.644 38 A CB -0.354 18.651 19.000 0.008 0.000 0.805 38 A HN 0.411 nan 8.150 nan 0.000 0.449 39 K N -1.608 118.778 120.400 -0.023 0.000 2.128 39 K HA -0.074 4.246 4.320 0.000 0.000 0.202 39 K C 1.527 178.002 176.600 -0.208 0.000 1.050 39 K CA 0.875 57.060 56.287 -0.170 0.000 0.966 39 K CB -0.232 32.063 32.500 -0.342 0.000 0.759 39 K HN 0.549 nan 8.250 nan 0.000 0.454 40 H N -1.145 117.945 119.070 0.033 0.000 2.551 40 H HA 0.034 4.590 4.556 0.000 0.000 0.266 40 H C 0.173 175.498 175.328 -0.005 0.000 0.977 40 H CA 0.674 56.729 56.048 0.011 0.000 1.163 40 H CB 0.363 30.130 29.762 0.008 0.000 1.381 40 H HN 0.175 nan 8.280 nan 0.000 0.581 41 F N 0.103 120.084 119.950 0.050 0.000 2.764 41 F HA 0.180 4.707 4.527 0.000 0.000 0.310 41 F C 0.721 176.517 175.800 -0.006 0.000 1.124 41 F CA -0.492 57.526 58.000 0.030 0.000 1.252 41 F CB 0.357 39.375 39.000 0.029 0.000 1.010 41 F HN -0.274 nan 8.300 nan 0.000 0.518 42 S N 1.071 116.834 115.700 0.106 0.000 3.247 42 S HA -0.112 4.358 4.470 0.000 0.000 0.341 42 S C -0.133 174.496 174.600 0.047 0.000 0.924 42 S CA 0.236 58.460 58.200 0.040 0.000 1.323 42 S CB -1.302 61.904 63.200 0.010 0.000 0.918 42 S HN 0.135 nan 8.310 nan 0.000 0.523 43 V N 0.829 120.770 119.914 0.046 0.000 3.159 43 V HA 0.406 4.526 4.120 0.000 0.000 0.308 43 V C -0.116 175.978 176.094 0.000 0.000 1.190 43 V CA -1.207 61.104 62.300 0.019 0.000 1.037 43 V CB 2.302 34.134 31.823 0.015 0.000 1.060 43 V HN 0.385 nan 8.190 nan 0.000 0.437 44 D N 0.901 121.294 120.400 -0.012 0.000 2.372 44 D HA 0.225 4.865 4.640 0.000 0.000 0.243 44 D C 1.172 177.460 176.300 -0.019 0.000 1.121 44 D CA -0.005 53.986 54.000 -0.015 0.000 0.898 44 D CB 0.983 41.774 40.800 -0.016 0.000 1.202 44 D HN 0.619 nan 8.370 nan 0.000 0.428 45 E N 0.901 121.092 120.200 -0.015 0.000 2.265 45 E HA -0.160 4.190 4.350 0.000 0.000 0.196 45 E C 0.718 177.305 176.600 -0.021 0.000 0.996 45 E CA 0.684 57.075 56.400 -0.015 0.000 0.832 45 E CB 0.131 29.827 29.700 -0.007 0.000 0.756 45 E HN 0.465 nan 8.360 nan 0.000 0.491 46 D N 1.305 121.692 120.400 -0.020 0.000 2.117 46 D HA -0.135 4.505 4.640 0.000 0.000 0.197 46 D C 1.928 178.208 176.300 -0.033 0.000 0.987 46 D CA 1.298 55.285 54.000 -0.022 0.000 0.829 46 D CB -0.072 40.718 40.800 -0.018 0.000 0.961 46 D HN 0.182 nan 8.370 nan 0.000 0.460 47 A N 0.987 123.782 122.820 -0.042 0.000 2.119 47 A HA 0.018 4.338 4.320 0.000 0.000 0.217 47 A C 1.237 178.768 177.584 -0.088 0.000 1.153 47 A CA 0.193 52.190 52.037 -0.066 0.000 0.692 47 A CB -0.090 18.867 19.000 -0.071 0.000 0.799 47 A HN 0.054 nan 8.150 nan 0.000 0.458 48 V N 1.145 121.014 119.914 -0.074 0.000 2.470 48 V HA 0.225 4.345 4.120 0.000 0.000 0.276 48 V C 0.500 176.549 176.094 -0.076 0.000 1.040 48 V CA -0.098 62.147 62.300 -0.092 0.000 1.008 48 V CB 0.378 32.157 31.823 -0.073 0.000 0.990 48 V HN 0.579 nan 8.190 nan 0.000 0.477 49 R N 5.844 126.289 120.500 -0.090 0.000 2.387 49 R HA 0.620 4.960 4.340 0.000 0.000 0.314 49 R C -1.336 174.932 176.300 -0.054 0.000 0.958 49 R CA -0.625 55.439 56.100 -0.060 0.000 0.846 49 R CB 0.975 31.244 30.300 -0.050 0.000 1.147 49 R HN 0.710 nan 8.270 nan 0.000 0.447 50 L N 4.029 125.231 121.223 -0.034 0.000 2.265 50 L HA 0.310 4.650 4.340 0.000 0.000 0.289 50 L C -0.171 176.691 176.870 -0.014 0.000 1.033 50 L CA -0.941 53.885 54.840 -0.024 0.000 0.814 50 L CB 1.459 43.513 42.059 -0.008 0.000 1.203 50 L HN 0.741 nan 8.230 nan 0.000 0.423 51 D N 4.924 125.317 120.400 -0.012 0.000 2.414 51 D HA 0.086 4.726 4.640 0.000 0.000 0.242 51 D C -1.583 174.716 176.300 -0.002 0.000 1.129 51 D CA -1.127 52.870 54.000 -0.005 0.000 0.885 51 D CB 1.363 42.163 40.800 0.000 0.000 1.198 51 D HN 0.227 nan 8.370 nan 0.000 0.437 52 P HA -0.249 nan 4.420 nan 0.000 0.217 52 P C 1.213 178.514 177.300 0.003 0.000 1.148 52 P CA 1.670 64.764 63.100 -0.010 0.000 0.834 52 P CB -0.052 31.636 31.700 -0.021 0.000 0.783 53 S N -0.433 115.270 115.700 0.006 0.000 2.368 53 S HA -0.250 4.220 4.470 0.000 0.000 0.226 53 S C 1.922 176.537 174.600 0.025 0.000 1.044 53 S CA 1.638 59.846 58.200 0.013 0.000 1.062 53 S CB -1.837 61.369 63.200 0.010 0.000 0.931 53 S HN 0.114 nan 8.310 nan 0.000 0.440 54 I N 2.660 123.244 120.570 0.023 0.000 2.208 54 I HA -0.230 3.940 4.170 0.000 0.000 0.245 54 I C 2.817 178.977 176.117 0.072 0.000 1.097 54 I CA 1.720 63.040 61.300 0.034 0.000 1.363 54 I CB -0.755 37.257 38.000 0.020 0.000 1.051 54 I HN 0.383 nan 8.210 nan 0.000 0.413 55 N N 1.311 120.056 118.700 0.075 0.000 2.013 55 N HA -0.230 4.510 4.740 0.000 0.000 0.195 55 N C 1.735 177.357 175.510 0.186 0.000 1.051 55 N CA 1.848 54.979 53.050 0.135 0.000 0.851 55 N CB -0.142 38.364 38.487 0.032 0.000 1.044 55 N HN 0.283 nan 8.380 nan 0.000 0.422 56 E N -0.327 119.925 120.200 0.087 0.000 2.171 56 E HA -0.203 4.147 4.350 0.000 0.000 0.197 56 E C 1.898 178.569 176.600 0.118 0.000 0.997 56 E CA 1.113 57.568 56.400 0.092 0.000 0.810 56 E CB -0.247 29.475 29.700 0.036 0.000 0.738 56 E HN 0.531 nan 8.360 nan 0.000 0.467 57 A N 1.428 124.302 122.820 0.090 0.000 1.877 57 A HA -0.109 4.211 4.320 0.000 0.000 0.216 57 A C 2.399 180.030 177.584 0.078 0.000 1.186 57 A CA 1.694 53.771 52.037 0.066 0.000 0.620 57 A CB -0.627 18.397 19.000 0.040 0.000 0.822 57 A HN 0.303 nan 8.150 nan 0.000 0.443 58 A N -1.948 120.938 122.820 0.110 0.000 1.969 58 A HA -0.074 4.246 4.320 0.000 0.000 0.218 58 A C 1.702 179.303 177.584 0.028 0.000 1.169 58 A CA 1.247 53.318 52.037 0.057 0.000 0.635 58 A CB -0.683 18.352 19.000 0.058 0.000 0.810 58 A HN 0.724 nan 8.150 nan 0.000 0.445 59 W N -0.639 120.654 121.300 -0.012 0.000 3.290 59 W HA 0.468 5.128 4.660 -0.000 0.000 0.287 59 W C 2.174 178.689 176.519 -0.007 0.000 1.288 59 W CA -0.211 57.129 57.345 -0.009 0.000 1.725 59 W CB -0.266 29.189 29.460 -0.009 0.000 1.103 59 W HN 0.393 nan 8.180 nan 0.000 0.670 60 A N 1.532 124.454 122.820 0.170 0.000 1.906 60 A HA -0.285 4.035 4.320 0.000 0.000 0.222 60 A C 1.824 179.457 177.584 0.082 0.000 1.282 60 A CA 1.928 54.026 52.037 0.102 0.000 0.675 60 A CB -0.635 18.401 19.000 0.060 0.000 0.838 60 A HN 0.383 nan 8.150 nan 0.000 0.469 61 R N -0.753 119.778 120.500 0.052 0.000 2.702 61 R HA 0.429 4.769 4.340 0.000 0.000 0.314 61 R C 0.624 176.945 176.300 0.034 0.000 1.152 61 R CA 0.347 56.468 56.100 0.034 0.000 1.097 61 R CB -0.309 29.996 30.300 0.009 0.000 1.343 61 R HN 0.884 nan 8.270 nan 0.000 0.575 62 G N 1.108 109.955 108.800 0.078 0.000 2.566 62 G HA2 -0.258 3.702 3.960 0.000 0.000 0.599 62 G HA3 -0.258 3.702 3.960 0.000 0.000 0.599 62 G C -0.245 174.647 174.900 -0.013 0.000 1.292 62 G CA -0.393 44.756 45.100 0.081 0.000 0.922 62 G HN 0.321 nan 8.290 nan 0.000 0.514 63 R N -0.136 120.330 120.500 -0.056 0.000 2.246 63 R HA 0.421 4.761 4.340 0.000 0.000 0.199 63 R C 2.193 178.301 176.300 -0.319 0.000 0.984 63 R CA 1.728 57.610 56.100 -0.363 0.000 1.015 63 R CB -0.228 29.958 30.300 -0.190 0.000 0.930 63 R HN 1.046 nan 8.270 nan 0.000 0.475 64 A N -0.094 122.633 122.820 -0.155 0.000 2.431 64 A HA 0.224 4.544 4.320 0.000 0.000 0.239 64 A C -0.198 177.326 177.584 -0.099 0.000 1.230 64 A CA -0.359 51.608 52.037 -0.117 0.000 0.928 64 A CB 0.416 19.396 19.000 -0.033 0.000 1.006 64 A HN 0.178 nan 8.150 nan 0.000 0.520 65 N N 1.281 119.922 118.700 -0.100 0.000 2.990 65 N HA 0.156 4.896 4.740 0.000 0.000 0.288 65 N C -0.981 174.476 175.510 -0.088 0.000 1.624 65 N CA 0.136 53.143 53.050 -0.071 0.000 0.961 65 N CB 0.971 39.436 38.487 -0.037 0.000 1.259 65 N HN 0.043 nan 8.380 nan 0.000 0.489 66 T N 2.543 117.027 114.554 -0.116 0.000 2.889 66 T HA 0.306 4.656 4.350 0.000 0.000 0.291 66 T C -1.991 172.665 174.700 -0.073 0.000 0.995 66 T CA -0.935 61.095 62.100 -0.116 0.000 1.092 66 T CB 1.283 70.054 68.868 -0.162 0.000 0.954 66 T HN 0.241 nan 8.240 nan 0.000 0.506 67 P HA 0.125 nan 4.420 nan 0.000 0.271 67 P C 0.702 177.977 177.300 -0.042 0.000 1.216 67 P CA -0.297 62.780 63.100 -0.040 0.000 0.776 67 P CB 0.804 32.487 31.700 -0.029 0.000 0.881 68 S N 1.885 117.565 115.700 -0.034 0.000 2.500 68 S HA -0.064 4.406 4.470 0.000 0.000 0.239 68 S C 0.619 175.198 174.600 -0.034 0.000 0.989 68 S CA 0.720 58.900 58.200 -0.032 0.000 0.951 68 S CB -0.408 62.778 63.200 -0.024 0.000 0.759 68 S HN 0.528 nan 8.310 nan 0.000 0.523 69 K N -0.415 119.964 120.400 -0.036 0.000 2.499 69 K HA 0.735 5.055 4.320 0.000 0.000 0.277 69 K C -1.657 174.916 176.600 -0.044 0.000 1.025 69 K CA -0.838 55.423 56.287 -0.044 0.000 0.900 69 K CB 2.116 34.594 32.500 -0.036 0.000 1.494 69 K HN 0.132 nan 8.250 nan 0.000 0.442 70 I N 0.981 121.518 120.570 -0.054 0.000 2.724 70 I HA 0.191 4.361 4.170 0.000 0.000 0.284 70 I C -1.552 174.535 176.117 -0.049 0.000 1.388 70 I CA -0.403 60.871 61.300 -0.044 0.000 1.081 70 I CB 1.393 39.369 38.000 -0.041 0.000 1.368 70 I HN 0.484 nan 8.210 nan 0.000 0.429 71 R N 5.409 125.891 120.500 -0.030 0.000 2.347 71 R HA 0.592 4.932 4.340 0.000 0.000 0.304 71 R C -0.994 175.297 176.300 -0.014 0.000 1.072 71 R CA -0.264 55.823 56.100 -0.021 0.000 0.980 71 R CB 1.650 31.945 30.300 -0.009 0.000 0.986 71 R HN 0.360 nan 8.270 nan 0.000 0.448 72 V N 3.763 123.670 119.914 -0.011 0.000 2.789 72 V HA 0.401 4.521 4.120 0.000 0.000 0.311 72 V C -0.801 175.306 176.094 0.023 0.000 1.073 72 V CA -0.933 61.364 62.300 -0.004 0.000 0.921 72 V CB 2.093 33.901 31.823 -0.024 0.000 1.009 72 V HN 0.692 nan 8.190 nan 0.000 0.426 73 R N 4.155 124.667 120.500 0.021 0.000 2.295 73 R HA 0.810 5.150 4.340 0.000 0.000 0.324 73 R C -0.690 175.627 176.300 0.028 0.000 0.968 73 R CA -0.099 56.030 56.100 0.048 0.000 0.837 73 R CB 1.372 31.698 30.300 0.044 0.000 1.133 73 R HN 0.857 nan 8.270 nan 0.000 0.450 74 A N 2.961 125.816 122.820 0.059 0.000 2.401 74 A HA 0.829 5.149 4.320 0.000 0.000 0.310 74 A C -1.332 176.323 177.584 0.119 0.000 1.075 74 A CA -0.644 51.356 52.037 -0.061 0.000 0.746 74 A CB 1.879 20.571 19.000 -0.513 0.000 1.277 74 A HN 0.799 nan 8.150 nan 0.000 0.425 75 A N 1.273 124.142 122.820 0.082 0.000 2.374 75 A HA 0.857 5.177 4.320 0.000 0.000 0.317 75 A C -0.179 177.511 177.584 0.176 0.000 1.094 75 A CA -0.695 51.483 52.037 0.236 0.000 0.765 75 A CB 1.118 20.300 19.000 0.303 0.000 1.268 75 A HN 1.028 nan 8.150 nan 0.000 0.438 76 R N 1.051 121.723 120.500 0.288 0.000 2.621 76 R HA 0.771 5.111 4.340 0.000 0.000 0.292 76 R C -1.172 175.251 176.300 0.205 0.000 0.969 76 R CA -0.371 55.808 56.100 0.131 0.000 0.887 76 R CB 0.977 31.450 30.300 0.290 0.000 1.180 76 R HN 1.205 nan 8.270 nan 0.000 0.450 77 F N -0.036 119.954 119.950 0.067 0.000 3.870 77 F HA 0.433 4.960 4.527 0.000 0.000 0.319 77 F C -0.886 174.933 175.800 0.033 0.000 0.975 77 F CA -0.531 57.497 58.000 0.046 0.000 0.799 77 F CB 0.086 39.109 39.000 0.039 0.000 1.712 77 F HN 0.827 nan 8.300 nan 0.000 0.460 78 E N -0.176 120.339 120.200 0.525 0.000 8.504 78 E HA -0.207 4.143 4.350 0.000 0.000 0.309 78 E C 0.163 176.847 176.600 0.140 0.000 1.447 78 E CA 1.161 57.758 56.400 0.329 0.000 2.537 78 E CB -0.547 29.328 29.700 0.291 0.000 1.294 78 E HN 0.908 nan 8.360 nan 0.000 0.437 79 E N 0.529 120.788 120.200 0.098 0.000 2.435 79 E HA 0.035 4.385 4.350 0.000 0.000 0.195 79 E C 1.395 178.015 176.600 0.034 0.000 1.029 79 E CA 1.603 58.038 56.400 0.058 0.000 0.865 79 E CB 0.126 29.855 29.700 0.049 0.000 0.833 79 E HN 0.449 nan 8.360 nan 0.000 0.510 80 E N 0.357 120.570 120.200 0.021 0.000 2.514 80 E HA 0.229 4.579 4.350 0.000 0.000 0.215 80 E C -0.176 176.418 176.600 -0.010 0.000 0.946 80 E CA 0.299 56.701 56.400 0.004 0.000 1.038 80 E CB 0.510 30.208 29.700 -0.002 0.000 1.069 80 E HN 0.257 nan 8.360 nan 0.000 0.503 81 G N 1.989 110.778 108.800 -0.019 0.000 2.879 81 G HA2 -0.179 3.781 3.960 0.000 0.000 0.686 81 G HA3 -0.179 3.781 3.960 0.000 0.000 0.686 81 G C -0.545 174.291 174.900 -0.106 0.000 1.115 81 G CA 0.077 45.150 45.100 -0.044 0.000 0.770 81 G HN 0.288 nan 8.290 nan 0.000 0.601 82 E N -0.069 120.014 120.200 -0.195 0.000 2.388 82 E HA 0.787 5.137 4.350 0.000 0.000 0.269 82 E C -0.525 175.873 176.600 -0.336 0.000 1.172 82 E CA -0.864 55.385 56.400 -0.252 0.000 0.887 82 E CB 0.946 30.467 29.700 -0.298 0.000 1.544 82 E HN 2.257 nan 8.360 nan 0.000 0.451 83 A N 0.932 123.564 122.820 -0.313 0.000 2.459 83 A HA 0.668 4.988 4.320 0.000 0.000 0.296 83 A C -1.291 176.134 177.584 -0.264 0.000 1.039 83 A CA -0.657 51.191 52.037 -0.316 0.000 0.698 83 A CB 0.984 19.776 19.000 -0.347 0.000 1.261 83 A HN 0.508 nan 8.150 nan 0.000 0.405 84 I N 2.654 123.107 120.570 -0.194 0.000 2.441 84 I HA 0.601 4.771 4.170 0.000 0.000 0.295 84 I C -0.572 175.499 176.117 -0.077 0.000 0.994 84 I CA -0.823 60.426 61.300 -0.085 0.000 1.144 84 I CB 1.931 39.953 38.000 0.037 0.000 1.314 84 I HN 0.439 nan 8.210 nan 0.000 0.445 85 V N 4.674 124.544 119.914 -0.074 0.000 3.141 85 V HA 0.669 4.789 4.120 0.000 0.000 0.312 85 V C -0.741 175.336 176.094 -0.027 0.000 1.157 85 V CA -0.653 61.607 62.300 -0.067 0.000 1.041 85 V CB 2.288 34.044 31.823 -0.111 0.000 1.071 85 V HN 0.944 nan 8.190 nan 0.000 0.441 86 E N 0.582 120.772 120.200 -0.017 0.000 2.422 86 E HA 0.736 5.086 4.350 0.000 0.000 0.280 86 E C -0.424 176.176 176.600 0.001 0.000 1.091 86 E CA -0.636 55.762 56.400 -0.003 0.000 0.849 86 E CB 1.515 31.219 29.700 0.007 0.000 1.353 86 E HN 1.000 nan 8.360 nan 0.000 0.449 87 A N 0.812 123.635 122.820 0.005 0.000 2.264 87 A HA 0.276 4.596 4.320 0.000 0.000 0.291 87 A C 0.011 177.600 177.584 0.009 0.000 1.253 87 A CA 0.778 52.819 52.037 0.007 0.000 0.865 87 A CB -0.142 18.864 19.000 0.010 0.000 1.129 87 A HN 0.660 nan 8.150 nan 0.000 0.513 88 E N 0.000 120.205 120.200 0.009 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.407 56.400 0.011 0.000 0.976 88 E CB 0.000 29.707 29.700 0.012 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440