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 1vq9_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 0.000 176.717 176.600 0.195 0.000 1.382 7 E CA 0.000 56.535 56.400 0.225 0.000 0.976 7 E CB 0.000 29.787 29.700 0.145 0.000 0.812 8 R N 1.511 122.161 120.500 0.251 0.000 2.766 8 R HA 0.684 5.024 4.340 0.000 0.000 0.270 8 R C -1.738 174.672 176.300 0.182 0.000 1.035 8 R CA -0.842 55.369 56.100 0.184 0.000 0.911 8 R CB 1.365 31.758 30.300 0.155 0.000 1.243 8 R HN 0.147 nan 8.270 nan 0.000 0.460 9 V N 1.987 121.973 119.914 0.120 0.000 2.370 9 V HA 0.443 4.563 4.120 0.000 0.000 0.283 9 V C -0.440 175.706 176.094 0.088 0.000 1.023 9 V CA -0.521 61.833 62.300 0.091 0.000 0.857 9 V CB 1.438 33.292 31.823 0.052 0.000 0.985 9 V HN 0.508 nan 8.190 nan 0.000 0.443 10 V N 3.584 123.554 119.914 0.094 0.000 2.815 10 V HA 0.529 4.649 4.120 0.000 0.000 0.314 10 V C 0.153 176.239 176.094 -0.012 0.000 1.064 10 V CA -0.575 61.763 62.300 0.063 0.000 0.952 10 V CB 2.478 34.389 31.823 0.147 0.000 1.020 10 V HN 0.828 nan 8.190 nan 0.000 0.439 11 T N 5.204 119.725 114.554 -0.055 0.000 2.874 11 T HA 0.475 4.825 4.350 0.000 0.000 0.321 11 T C -0.222 174.353 174.700 -0.209 0.000 1.075 11 T CA -0.211 61.832 62.100 -0.095 0.000 0.966 11 T CB 0.030 68.864 68.868 -0.056 0.000 1.001 11 T HN 0.299 nan 8.240 nan 0.000 0.476 12 I N 6.652 127.050 120.570 -0.288 0.000 2.396 12 I HA 0.263 4.433 4.170 0.000 0.000 0.289 12 I C -2.041 173.927 176.117 -0.248 0.000 1.056 12 I CA -3.394 57.621 61.300 -0.475 0.000 1.365 12 I CB 0.296 38.056 38.000 -0.399 0.000 1.407 12 I HN 0.279 nan 8.210 nan 0.000 0.509 13 P HA 0.304 nan 4.420 nan 0.000 0.293 13 P C -0.189 177.081 177.300 -0.051 0.000 1.313 13 P CA -0.396 62.658 63.100 -0.077 0.000 0.787 13 P CB 1.344 33.029 31.700 -0.024 0.000 0.910 14 L N 4.008 125.201 121.223 -0.049 0.000 2.848 14 L HA 0.279 4.619 4.340 0.000 0.000 0.240 14 L C 2.289 179.140 176.870 -0.030 0.000 1.232 14 L CA -0.287 54.530 54.840 -0.039 0.000 1.031 14 L CB -0.525 41.502 42.059 -0.053 0.000 1.338 14 L HN 0.340 nan 8.230 nan 0.000 0.509 15 R N -1.066 119.422 120.500 -0.019 0.000 2.189 15 R HA -0.122 4.218 4.340 0.000 0.000 0.223 15 R C 0.642 176.934 176.300 -0.013 0.000 1.092 15 R CA 1.294 57.384 56.100 -0.016 0.000 0.989 15 R CB -0.188 30.107 30.300 -0.007 0.000 0.876 15 R HN 0.203 nan 8.270 nan 0.000 0.457 16 D N 1.026 121.422 120.400 -0.006 0.000 2.363 16 D HA 0.057 4.697 4.640 0.000 0.000 0.220 16 D C 1.554 177.843 176.300 -0.017 0.000 0.994 16 D CA 0.923 54.920 54.000 -0.004 0.000 0.890 16 D CB 0.419 41.226 40.800 0.011 0.000 0.906 16 D HN 0.455 nan 8.370 nan 0.000 0.530 17 A N 0.729 123.531 122.820 -0.031 0.000 2.015 17 A HA -0.139 4.181 4.320 0.000 0.000 0.219 17 A C 2.073 179.626 177.584 -0.052 0.000 1.163 17 A CA 0.619 52.626 52.037 -0.050 0.000 0.646 17 A CB -0.288 18.669 19.000 -0.072 0.000 0.806 17 A HN 0.108 nan 8.150 nan 0.000 0.448 18 R N -0.347 120.129 120.500 -0.040 0.000 2.200 18 R HA -0.118 4.222 4.340 0.000 0.000 0.234 18 R C 2.129 178.412 176.300 -0.029 0.000 1.127 18 R CA 0.973 57.052 56.100 -0.035 0.000 0.989 18 R CB -0.406 29.879 30.300 -0.025 0.000 0.869 18 R HN 0.516 nan 8.270 nan 0.000 0.459 19 A N 0.861 123.665 122.820 -0.026 0.000 2.119 19 A HA -0.093 4.227 4.320 0.000 0.000 0.217 19 A C 0.906 178.474 177.584 -0.026 0.000 1.153 19 A CA 0.462 52.487 52.037 -0.020 0.000 0.692 19 A CB -0.035 18.957 19.000 -0.014 0.000 0.799 19 A HN 0.190 nan 8.150 nan 0.000 0.458 20 E N 0.562 120.736 120.200 -0.043 0.000 2.283 20 E HA 0.397 4.747 4.350 0.000 0.000 0.267 20 E C -2.549 174.009 176.600 -0.071 0.000 1.045 20 E CA -2.577 53.786 56.400 -0.061 0.000 0.884 20 E CB 0.737 30.387 29.700 -0.084 0.000 1.106 20 E HN 0.092 nan 8.360 nan 0.000 0.408 21 P HA -0.003 nan 4.420 nan 0.000 0.267 21 P C -0.141 177.096 177.300 -0.105 0.000 1.200 21 P CA 0.006 63.072 63.100 -0.057 0.000 0.772 21 P CB 0.573 32.266 31.700 -0.012 0.000 0.855 22 N N 1.623 120.322 118.700 -0.003 0.000 2.192 22 N HA -0.183 4.557 4.740 0.000 0.000 0.188 22 N C 1.552 177.051 175.510 -0.018 0.000 1.013 22 N CA 1.317 54.360 53.050 -0.011 0.000 0.863 22 N CB -0.701 37.802 38.487 0.027 0.000 0.990 22 N HN 0.667 nan 8.380 nan 0.000 0.430 23 H N -0.050 118.995 119.070 -0.042 0.000 2.556 23 H HA 0.176 4.732 4.556 0.000 0.000 0.268 23 H C 0.147 175.438 175.328 -0.061 0.000 0.996 23 H CA 0.513 56.536 56.048 -0.042 0.000 1.157 23 H CB 0.029 29.782 29.762 -0.016 0.000 1.355 23 H HN 0.186 nan 8.280 nan 0.000 0.597 24 K N 0.580 120.709 120.400 -0.452 0.000 2.501 24 K HA 0.261 4.581 4.320 0.000 0.000 0.204 24 K C 1.541 177.967 176.600 -0.290 0.000 1.067 24 K CA -0.311 55.753 56.287 -0.372 0.000 1.060 24 K CB 0.946 33.186 32.500 -0.434 0.000 0.873 24 K HN 0.016 nan 8.250 nan 0.000 0.540 25 R N 1.144 121.488 120.500 -0.260 0.000 2.091 25 R HA -0.130 4.210 4.340 0.000 0.000 0.238 25 R C 2.286 178.406 176.300 -0.300 0.000 1.136 25 R CA 1.714 57.678 56.100 -0.226 0.000 0.959 25 R CB -0.464 29.730 30.300 -0.177 0.000 0.856 25 R HN 0.225 nan 8.270 nan 0.000 0.437 26 A N 1.841 124.370 122.820 -0.485 0.000 1.892 26 A HA -0.260 4.060 4.320 0.000 0.000 0.218 26 A C 1.504 178.757 177.584 -0.550 0.000 1.188 26 A CA 2.208 53.783 52.037 -0.770 0.000 0.631 26 A CB -0.574 17.438 19.000 -1.646 0.000 0.822 26 A HN 0.248 nan 8.150 nan 0.000 0.447 27 D N -0.487 119.680 120.400 -0.388 0.000 2.092 27 D HA -0.150 4.490 4.640 0.000 0.000 0.193 27 D C 1.880 178.150 176.300 -0.050 0.000 0.994 27 D CA 1.724 55.686 54.000 -0.063 0.000 0.828 27 D CB -0.339 40.466 40.800 0.008 0.000 0.963 27 D HN 0.384 nan 8.370 nan 0.000 0.450 28 K N 0.968 121.311 120.400 -0.094 0.000 2.103 28 K HA -0.059 4.261 4.320 0.000 0.000 0.207 28 K C 1.799 178.369 176.600 -0.049 0.000 1.048 28 K CA 1.355 57.606 56.287 -0.060 0.000 0.930 28 K CB -0.615 31.841 32.500 -0.074 0.000 0.716 28 K HN 0.088 nan 8.250 nan 0.000 0.444 29 A N 0.335 123.103 122.820 -0.086 0.000 1.851 29 A HA -0.211 4.109 4.320 0.000 0.000 0.216 29 A C 2.164 179.736 177.584 -0.019 0.000 1.195 29 A CA 2.191 54.188 52.037 -0.067 0.000 0.622 29 A CB -0.675 18.256 19.000 -0.115 0.000 0.831 29 A HN 0.390 nan 8.150 nan 0.000 0.444 30 M N -0.333 119.271 119.600 0.007 0.000 2.337 30 M HA -0.087 4.393 4.480 0.000 0.000 0.261 30 M C 1.668 177.996 176.300 0.047 0.000 1.067 30 M CA 1.206 56.542 55.300 0.060 0.000 1.074 30 M CB -0.656 32.027 32.600 0.139 0.000 1.395 30 M HN 0.493 nan 8.290 nan 0.000 0.431 31 I N -1.729 118.860 120.570 0.032 0.000 2.296 31 I HA -0.253 3.917 4.170 0.000 0.000 0.242 31 I C 1.959 178.100 176.117 0.040 0.000 1.087 31 I CA 0.719 62.039 61.300 0.033 0.000 1.393 31 I CB -0.387 37.626 38.000 0.022 0.000 1.093 31 I HN 0.177 nan 8.210 nan 0.000 0.421 32 L N 0.779 122.022 121.223 0.033 0.000 2.051 32 L HA -0.274 4.066 4.340 0.000 0.000 0.214 32 L C 2.554 179.475 176.870 0.085 0.000 1.076 32 L CA 1.656 56.529 54.840 0.055 0.000 0.758 32 L CB -0.591 41.487 42.059 0.033 0.000 0.890 32 L HN 0.261 nan 8.230 nan 0.000 0.433 33 I N -0.551 120.050 120.570 0.051 0.000 2.127 33 I HA -0.338 3.832 4.170 0.000 0.000 0.241 33 I C 2.867 179.035 176.117 0.086 0.000 1.075 33 I CA 1.421 62.752 61.300 0.052 0.000 1.334 33 I CB -0.426 37.586 38.000 0.020 0.000 1.040 33 I HN 0.272 nan 8.210 nan 0.000 0.405 34 R N 1.248 121.785 120.500 0.063 0.000 2.091 34 R HA -0.199 4.141 4.340 0.000 0.000 0.238 34 R C 2.096 178.444 176.300 0.081 0.000 1.136 34 R CA 1.754 57.887 56.100 0.054 0.000 0.959 34 R CB -0.112 30.209 30.300 0.036 0.000 0.856 34 R HN 0.446 nan 8.270 nan 0.000 0.437 35 E N -0.803 119.454 120.200 0.094 0.000 2.072 35 E HA -0.220 4.130 4.350 0.000 0.000 0.191 35 E C 2.012 178.704 176.600 0.153 0.000 0.985 35 E CA 0.854 57.312 56.400 0.096 0.000 0.801 35 E CB -0.328 29.418 29.700 0.076 0.000 0.750 35 E HN 0.483 nan 8.360 nan 0.000 0.452 36 H N 1.379 120.522 119.070 0.121 0.000 2.290 36 H HA -0.103 4.453 4.556 0.000 0.000 0.298 36 H C 2.249 177.764 175.328 0.312 0.000 1.087 36 H CA 1.438 57.620 56.048 0.224 0.000 1.291 36 H CB -0.088 29.752 29.762 0.130 0.000 1.369 36 H HN 0.105 nan 8.280 nan 0.000 0.492 37 L N 0.146 121.587 121.223 0.363 0.000 2.046 37 L HA -0.162 4.178 4.340 0.000 0.000 0.208 37 L C 3.118 180.160 176.870 0.287 0.000 1.077 37 L CA 1.049 56.080 54.840 0.318 0.000 0.747 37 L CB -0.559 41.528 42.059 0.047 0.000 0.896 37 L HN 0.255 nan 8.230 nan 0.000 0.432 38 A N -0.301 122.614 122.820 0.158 0.000 1.933 38 A HA -0.231 4.089 4.320 0.000 0.000 0.218 38 A C 2.457 180.098 177.584 0.095 0.000 1.175 38 A CA 1.801 53.900 52.037 0.103 0.000 0.628 38 A CB -0.389 18.643 19.000 0.054 0.000 0.814 38 A HN 0.282 nan 8.150 nan 0.000 0.444 39 K N -1.029 119.407 120.400 0.060 0.000 2.007 39 K HA -0.119 4.201 4.320 0.000 0.000 0.206 39 K C 1.644 178.155 176.600 -0.149 0.000 1.047 39 K CA 1.221 57.456 56.287 -0.087 0.000 0.937 39 K CB -0.359 32.016 32.500 -0.207 0.000 0.718 39 K HN 0.662 nan 8.250 nan 0.000 0.438 40 H N -1.388 117.682 119.070 0.000 0.000 2.563 40 H HA -0.047 4.509 4.556 0.000 0.000 0.272 40 H C 0.449 175.671 175.328 -0.176 0.000 1.005 40 H CA 0.748 56.754 56.048 -0.070 0.000 1.171 40 H CB 0.188 29.915 29.762 -0.058 0.000 1.351 40 H HN 0.151 nan 8.280 nan 0.000 0.602 41 F N -0.209 119.776 119.950 0.058 0.000 2.724 41 F HA 0.158 4.685 4.527 0.000 0.000 0.310 41 F C 0.690 176.490 175.800 -0.000 0.000 1.107 41 F CA -0.306 57.717 58.000 0.037 0.000 1.218 41 F CB 0.578 39.603 39.000 0.041 0.000 1.042 41 F HN -0.264 nan 8.300 nan 0.000 0.540 42 S N 0.990 116.743 115.700 0.087 0.000 3.484 42 S HA -0.098 4.372 4.470 0.000 0.000 0.384 42 S C -0.271 174.360 174.600 0.050 0.000 0.932 42 S CA 0.296 58.515 58.200 0.032 0.000 1.293 42 S CB -1.573 61.628 63.200 0.002 0.000 0.919 42 S HN 0.119 nan 8.310 nan 0.000 0.540 43 V N 0.497 120.444 119.914 0.055 0.000 3.206 43 V HA 0.468 4.588 4.120 0.000 0.000 0.305 43 V C -0.357 175.746 176.094 0.015 0.000 1.257 43 V CA -1.231 61.087 62.300 0.030 0.000 1.057 43 V CB 2.065 33.905 31.823 0.029 0.000 1.075 43 V HN 0.369 nan 8.190 nan 0.000 0.443 44 D N 0.923 121.322 120.400 -0.002 0.000 2.302 44 D HA 0.255 4.895 4.640 0.000 0.000 0.248 44 D C 1.049 177.346 176.300 -0.005 0.000 1.094 44 D CA -0.177 53.820 54.000 -0.004 0.000 0.897 44 D CB 1.708 42.502 40.800 -0.009 0.000 1.200 44 D HN 0.646 nan 8.370 nan 0.000 0.429 45 E N 1.230 121.431 120.200 0.001 0.000 2.097 45 E HA -0.203 4.147 4.350 0.000 0.000 0.196 45 E C 0.883 177.479 176.600 -0.007 0.000 1.000 45 E CA 1.027 57.429 56.400 0.003 0.000 0.804 45 E CB 0.083 29.789 29.700 0.010 0.000 0.740 45 E HN 0.493 nan 8.360 nan 0.000 0.454 46 D N 1.001 121.395 120.400 -0.009 0.000 2.182 46 D HA -0.165 4.475 4.640 0.000 0.000 0.201 46 D C 1.782 178.067 176.300 -0.025 0.000 0.986 46 D CA 1.321 55.313 54.000 -0.013 0.000 0.847 46 D CB -0.078 40.715 40.800 -0.012 0.000 0.942 46 D HN 0.217 nan 8.370 nan 0.000 0.467 47 A N 0.859 123.659 122.820 -0.034 0.000 2.178 47 A HA 0.126 4.446 4.320 0.000 0.000 0.211 47 A C 1.184 178.721 177.584 -0.078 0.000 1.157 47 A CA -0.044 51.958 52.037 -0.058 0.000 0.780 47 A CB 0.233 19.195 19.000 -0.063 0.000 0.828 47 A HN 0.035 nan 8.150 nan 0.000 0.476 48 V N 1.379 121.257 119.914 -0.060 0.000 2.455 48 V HA 0.220 4.340 4.120 0.000 0.000 0.273 48 V C 0.528 176.585 176.094 -0.061 0.000 1.045 48 V CA -0.285 61.971 62.300 -0.074 0.000 0.976 48 V CB 0.761 32.555 31.823 -0.048 0.000 0.993 48 V HN 0.510 nan 8.190 nan 0.000 0.475 49 R N 5.920 126.375 120.500 -0.075 0.000 2.265 49 R HA 0.506 4.846 4.340 0.000 0.000 0.328 49 R C -1.196 175.079 176.300 -0.041 0.000 0.969 49 R CA -0.679 55.392 56.100 -0.049 0.000 0.832 49 R CB 0.771 31.045 30.300 -0.043 0.000 1.139 49 R HN 0.707 nan 8.270 nan 0.000 0.457 50 L N 4.327 125.536 121.223 -0.023 0.000 2.260 50 L HA 0.228 4.568 4.340 0.000 0.000 0.289 50 L C 0.107 176.973 176.870 -0.007 0.000 1.057 50 L CA -0.650 54.182 54.840 -0.014 0.000 0.811 50 L CB 1.109 43.170 42.059 0.003 0.000 1.184 50 L HN 0.674 nan 8.230 nan 0.000 0.429 51 D N 5.274 125.670 120.400 -0.008 0.000 2.424 51 D HA 0.066 4.706 4.640 0.000 0.000 0.244 51 D C -1.524 174.777 176.300 0.001 0.000 1.134 51 D CA -1.093 52.906 54.000 -0.003 0.000 0.881 51 D CB 1.305 42.105 40.800 0.000 0.000 1.191 51 D HN 0.261 nan 8.370 nan 0.000 0.445 52 P HA -0.246 nan 4.420 nan 0.000 0.219 52 P C 1.062 178.364 177.300 0.003 0.000 1.145 52 P CA 1.362 64.457 63.100 -0.008 0.000 0.813 52 P CB -0.029 31.659 31.700 -0.020 0.000 0.771 53 S N -1.009 114.695 115.700 0.007 0.000 2.368 53 S HA -0.168 4.302 4.470 0.000 0.000 0.225 53 S C 1.911 176.527 174.600 0.026 0.000 1.030 53 S CA 1.184 59.392 58.200 0.013 0.000 0.999 53 S CB -1.588 61.617 63.200 0.009 0.000 0.844 53 S HN 0.127 nan 8.310 nan 0.000 0.459 54 I N 2.353 122.939 120.570 0.026 0.000 2.394 54 I HA -0.153 4.017 4.170 0.000 0.000 0.251 54 I C 2.753 178.916 176.117 0.077 0.000 1.136 54 I CA 1.392 62.714 61.300 0.037 0.000 1.425 54 I CB -0.670 37.345 38.000 0.024 0.000 1.079 54 I HN 0.345 nan 8.210 nan 0.000 0.425 55 N N 1.422 120.171 118.700 0.081 0.000 2.058 55 N HA -0.221 4.519 4.740 0.000 0.000 0.191 55 N C 1.739 177.370 175.510 0.202 0.000 1.037 55 N CA 1.742 54.878 53.050 0.143 0.000 0.848 55 N CB -0.064 38.442 38.487 0.031 0.000 1.021 55 N HN 0.283 nan 8.380 nan 0.000 0.422 56 E N -0.339 119.920 120.200 0.098 0.000 2.153 56 E HA -0.119 4.231 4.350 0.000 0.000 0.194 56 E C 1.901 178.578 176.600 0.129 0.000 0.988 56 E CA 0.981 57.443 56.400 0.103 0.000 0.811 56 E CB -0.181 29.544 29.700 0.042 0.000 0.746 56 E HN 0.494 nan 8.360 nan 0.000 0.466 57 A N 1.534 124.413 122.820 0.098 0.000 1.858 57 A HA -0.148 4.172 4.320 0.000 0.000 0.216 57 A C 2.423 180.056 177.584 0.080 0.000 1.190 57 A CA 1.805 53.883 52.037 0.069 0.000 0.617 57 A CB -0.842 18.183 19.000 0.042 0.000 0.827 57 A HN 0.307 nan 8.150 nan 0.000 0.443 58 A N -2.068 120.815 122.820 0.104 0.000 1.972 58 A HA -0.119 4.201 4.320 0.000 0.000 0.219 58 A C 1.744 179.329 177.584 0.001 0.000 1.169 58 A CA 1.335 53.395 52.037 0.037 0.000 0.635 58 A CB -0.741 18.276 19.000 0.028 0.000 0.810 58 A HN 0.739 nan 8.150 nan 0.000 0.446 59 W N -0.641 120.653 121.300 -0.009 0.000 3.290 59 W HA 0.437 5.097 4.660 0.000 0.000 0.287 59 W C 2.214 178.730 176.519 -0.004 0.000 1.288 59 W CA -0.078 57.263 57.345 -0.006 0.000 1.725 59 W CB -0.174 29.283 29.460 -0.005 0.000 1.103 59 W HN 0.398 nan 8.180 nan 0.000 0.670 60 A N 1.392 124.314 122.820 0.170 0.000 1.909 60 A HA -0.278 4.042 4.320 0.000 0.000 0.221 60 A C 1.840 179.472 177.584 0.080 0.000 1.223 60 A CA 1.859 53.958 52.037 0.103 0.000 0.658 60 A CB -0.611 18.424 19.000 0.059 0.000 0.831 60 A HN 0.376 nan 8.150 nan 0.000 0.462 61 R N -0.720 119.809 120.500 0.048 0.000 2.568 61 R HA 0.413 4.753 4.340 0.000 0.000 0.288 61 R C 0.833 177.156 176.300 0.038 0.000 1.077 61 R CA 0.349 56.468 56.100 0.032 0.000 1.102 61 R CB -0.399 29.903 30.300 0.004 0.000 1.278 61 R HN 0.844 nan 8.270 nan 0.000 0.560 62 G N 1.215 110.069 108.800 0.091 0.000 2.660 62 G HA2 -0.312 3.648 3.960 0.000 0.000 0.215 62 G HA3 -0.312 3.648 3.960 0.000 0.000 0.215 62 G C -0.034 174.868 174.900 0.003 0.000 1.345 62 G CA -0.207 44.966 45.100 0.122 0.000 0.877 62 G HN 0.349 nan 8.290 nan 0.000 0.549 63 R N 0.050 120.536 120.500 -0.023 0.000 2.276 63 R HA 0.324 4.664 4.340 0.000 0.000 0.203 63 R C 2.490 178.625 176.300 -0.275 0.000 1.017 63 R CA 1.949 57.856 56.100 -0.323 0.000 1.010 63 R CB -0.376 29.856 30.300 -0.114 0.000 0.900 63 R HN 0.888 nan 8.270 nan 0.000 0.469 64 A N -0.164 122.576 122.820 -0.134 0.000 2.055 64 A HA 0.166 4.486 4.320 0.000 0.000 0.205 64 A C 0.136 177.659 177.584 -0.102 0.000 1.235 64 A CA -0.061 51.913 52.037 -0.104 0.000 0.822 64 A CB 0.351 19.334 19.000 -0.027 0.000 0.903 64 A HN 0.158 nan 8.150 nan 0.000 0.473 65 N N 1.539 120.187 118.700 -0.087 0.000 2.527 65 N HA 0.267 5.007 4.740 0.000 0.000 0.236 65 N C -1.101 174.355 175.510 -0.089 0.000 0.999 65 N CA 0.276 53.285 53.050 -0.069 0.000 0.935 65 N CB 1.167 39.632 38.487 -0.037 0.000 1.132 65 N HN 0.087 nan 8.380 nan 0.000 0.511 66 T N 2.653 117.146 114.554 -0.102 0.000 2.902 66 T HA 0.419 4.769 4.350 0.000 0.000 0.283 66 T C -2.170 172.489 174.700 -0.068 0.000 1.009 66 T CA -1.193 60.843 62.100 -0.107 0.000 1.051 66 T CB 1.510 70.292 68.868 -0.143 0.000 0.999 66 T HN 0.307 nan 8.240 nan 0.000 0.474 67 P HA 0.158 nan 4.420 nan 0.000 0.276 67 P C 0.698 177.971 177.300 -0.044 0.000 1.235 67 P CA -0.282 62.794 63.100 -0.040 0.000 0.772 67 P CB 0.899 32.581 31.700 -0.030 0.000 0.871 68 S N 2.390 118.068 115.700 -0.038 0.000 2.469 68 S HA -0.078 4.392 4.470 0.000 0.000 0.238 68 S C 0.682 175.258 174.600 -0.041 0.000 0.998 68 S CA 0.777 58.955 58.200 -0.037 0.000 0.957 68 S CB -0.364 62.818 63.200 -0.029 0.000 0.764 68 S HN 0.511 nan 8.310 nan 0.000 0.514 69 K N -0.441 119.933 120.400 -0.043 0.000 2.318 69 K HA 0.766 5.086 4.320 0.000 0.000 0.265 69 K C -1.534 175.034 176.600 -0.053 0.000 1.055 69 K CA -0.908 55.346 56.287 -0.054 0.000 0.896 69 K CB 1.936 34.408 32.500 -0.047 0.000 1.479 69 K HN 0.136 nan 8.250 nan 0.000 0.449 70 I N 0.915 121.448 120.570 -0.063 0.000 2.758 70 I HA 0.155 4.325 4.170 0.000 0.000 0.283 70 I C -1.730 174.354 176.117 -0.056 0.000 1.566 70 I CA -0.385 60.885 61.300 -0.050 0.000 1.084 70 I CB 1.375 39.348 38.000 -0.045 0.000 1.469 70 I HN 0.498 nan 8.210 nan 0.000 0.422 71 R N 5.173 125.652 120.500 -0.035 0.000 2.340 71 R HA 0.659 4.999 4.340 0.000 0.000 0.300 71 R C -0.976 175.313 176.300 -0.018 0.000 1.069 71 R CA -0.276 55.808 56.100 -0.026 0.000 0.984 71 R CB 1.798 32.091 30.300 -0.012 0.000 1.003 71 R HN 0.359 nan 8.270 nan 0.000 0.459 72 V N 3.396 123.303 119.914 -0.012 0.000 2.841 72 V HA 0.423 4.543 4.120 0.000 0.000 0.310 72 V C -1.075 175.028 176.094 0.014 0.000 1.090 72 V CA -0.969 61.327 62.300 -0.007 0.000 0.930 72 V CB 2.052 33.861 31.823 -0.022 0.000 1.014 72 V HN 0.733 nan 8.190 nan 0.000 0.425 73 R N 4.584 125.089 120.500 0.009 0.000 2.265 73 R HA 0.812 5.152 4.340 0.000 0.000 0.328 73 R C -0.633 175.660 176.300 -0.011 0.000 0.969 73 R CA 0.009 56.123 56.100 0.024 0.000 0.832 73 R CB 1.248 31.563 30.300 0.025 0.000 1.139 73 R HN 0.900 nan 8.270 nan 0.000 0.457 74 A N 3.097 125.900 122.820 -0.028 0.000 2.365 74 A HA 0.812 5.132 4.320 0.000 0.000 0.318 74 A C -1.195 176.348 177.584 -0.067 0.000 1.091 74 A CA -0.670 51.257 52.037 -0.184 0.000 0.763 74 A CB 1.813 20.437 19.000 -0.625 0.000 1.248 74 A HN 0.805 nan 8.150 nan 0.000 0.442 75 A N 1.584 124.390 122.820 -0.022 0.000 2.342 75 A HA 0.788 5.108 4.320 0.000 0.000 0.323 75 A C -0.109 177.569 177.584 0.156 0.000 1.125 75 A CA -0.669 51.471 52.037 0.172 0.000 0.785 75 A CB 0.882 20.054 19.000 0.287 0.000 1.221 75 A HN 0.962 nan 8.150 nan 0.000 0.463 76 R N 1.810 122.476 120.500 0.276 0.000 2.437 76 R HA 0.748 5.088 4.340 0.000 0.000 0.310 76 R C -1.204 175.261 176.300 0.275 0.000 0.955 76 R CA -0.341 55.855 56.100 0.160 0.000 0.851 76 R CB 0.692 31.171 30.300 0.298 0.000 1.161 76 R HN 1.021 nan 8.270 nan 0.000 0.446 77 F N 0.060 120.039 119.950 0.048 0.000 3.332 77 F HA 0.495 5.022 4.527 0.000 0.000 0.327 77 F C -1.167 174.649 175.800 0.026 0.000 1.128 77 F CA -0.888 57.134 58.000 0.037 0.000 0.854 77 F CB 0.474 39.491 39.000 0.028 0.000 1.500 77 F HN 0.779 nan 8.300 nan 0.000 0.485 78 E N -0.039 120.378 120.200 0.362 0.000 8.839 78 E HA -0.164 4.186 4.350 0.000 0.000 0.490 78 E C 0.355 177.008 176.600 0.087 0.000 1.298 78 E CA 0.791 57.318 56.400 0.212 0.000 2.312 78 E CB -0.038 29.735 29.700 0.120 0.000 1.006 78 E HN 0.878 nan 8.360 nan 0.000 0.262 79 E N 1.582 121.823 120.200 0.069 0.000 2.097 79 E HA -0.243 4.107 4.350 0.000 0.000 0.196 79 E C 1.623 178.236 176.600 0.020 0.000 1.000 79 E CA 2.192 58.616 56.400 0.041 0.000 0.804 79 E CB -0.194 29.527 29.700 0.036 0.000 0.740 79 E HN 0.510 nan 8.360 nan 0.000 0.454 80 E N 0.976 121.179 120.200 0.005 0.000 2.318 80 E HA 0.058 4.408 4.350 0.000 0.000 0.193 80 E C 0.081 176.669 176.600 -0.020 0.000 0.998 80 E CA 0.716 57.112 56.400 -0.008 0.000 0.859 80 E CB 0.108 29.800 29.700 -0.014 0.000 0.812 80 E HN 0.311 nan 8.360 nan 0.000 0.492 81 G N 2.370 111.147 108.800 -0.038 0.000 3.110 81 G HA2 -0.157 3.803 3.960 0.000 0.000 0.506 81 G HA3 -0.157 3.803 3.960 0.000 0.000 0.506 81 G C -0.718 174.120 174.900 -0.103 0.000 1.077 81 G CA 0.247 45.313 45.100 -0.058 0.000 0.960 81 G HN 0.301 nan 8.290 nan 0.000 0.434 82 E N 0.397 120.471 120.200 -0.210 0.000 2.416 82 E HA 0.918 5.268 4.350 0.000 0.000 0.273 82 E C -0.003 176.374 176.600 -0.370 0.000 0.935 82 E CA -0.554 55.703 56.400 -0.239 0.000 0.784 82 E CB 1.389 30.949 29.700 -0.232 0.000 1.301 82 E HN 1.694 nan 8.360 nan 0.000 0.454 83 A N 1.219 123.865 122.820 -0.291 0.000 2.380 83 A HA 0.812 5.132 4.320 0.000 0.000 0.315 83 A C -0.907 176.525 177.584 -0.253 0.000 1.101 83 A CA -0.891 50.956 52.037 -0.316 0.000 0.771 83 A CB 0.843 19.662 19.000 -0.302 0.000 1.287 83 A HN 0.587 nan 8.150 nan 0.000 0.436 84 I N 1.877 122.336 120.570 -0.184 0.000 2.466 84 I HA 0.495 4.665 4.170 0.000 0.000 0.289 84 I C -0.977 175.095 176.117 -0.074 0.000 1.026 84 I CA -0.755 60.502 61.300 -0.071 0.000 1.078 84 I CB 1.968 40.006 38.000 0.064 0.000 1.249 84 I HN 0.402 nan 8.210 nan 0.000 0.429 85 V N 4.941 124.810 119.914 -0.075 0.000 2.962 85 V HA 0.669 4.789 4.120 0.000 0.000 0.313 85 V C -0.492 175.582 176.094 -0.033 0.000 1.099 85 V CA -0.616 61.639 62.300 -0.076 0.000 0.971 85 V CB 2.182 33.938 31.823 -0.113 0.000 1.028 85 V HN 0.923 nan 8.190 nan 0.000 0.430 86 E N 1.775 121.962 120.200 -0.023 0.000 2.447 86 E HA 0.789 5.139 4.350 0.000 0.000 0.279 86 E C -0.549 176.049 176.600 -0.004 0.000 1.053 86 E CA -0.836 55.560 56.400 -0.007 0.000 0.840 86 E CB 1.901 31.602 29.700 0.001 0.000 1.409 86 E HN 0.921 nan 8.360 nan 0.000 0.461 87 A N 0.558 123.379 122.820 0.002 0.000 2.325 87 A HA 0.406 4.726 4.320 0.000 0.000 0.260 87 A C -0.148 177.439 177.584 0.005 0.000 1.133 87 A CA 0.206 52.245 52.037 0.004 0.000 0.801 87 A CB 0.073 19.078 19.000 0.008 0.000 1.092 87 A HN 0.642 nan 8.150 nan 0.000 0.504 88 E N 0.000 120.203 120.200 0.005 0.000 2.725 88 E HA 0.000 4.350 4.350 0.000 0.000 0.291 88 E CA 0.000 56.404 56.400 0.007 0.000 0.976 88 E CB 0.000 29.705 29.700 0.008 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440