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 3ccq_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 0.000 176.711 176.600 0.184 0.000 1.382 7 E CA 0.000 56.539 56.400 0.231 0.000 0.976 7 E CB 0.000 29.794 29.700 0.156 0.000 0.812 8 R N 0.680 121.324 120.500 0.240 0.000 2.741 8 R HA 0.522 4.862 4.340 0.000 0.000 0.276 8 R C -1.968 174.447 176.300 0.191 0.000 1.028 8 R CA -0.794 55.408 56.100 0.171 0.000 0.865 8 R CB 0.885 31.250 30.300 0.108 0.000 1.268 8 R HN 0.156 nan 8.270 nan 0.000 0.475 9 V N 1.814 121.801 119.914 0.122 0.000 2.398 9 V HA 0.523 4.643 4.120 0.000 0.000 0.286 9 V C -0.515 175.635 176.094 0.093 0.000 1.026 9 V CA -0.578 61.781 62.300 0.097 0.000 0.868 9 V CB 1.501 33.357 31.823 0.055 0.000 0.982 9 V HN 0.503 nan 8.190 nan 0.000 0.443 10 V N 3.337 123.312 119.914 0.101 0.000 2.604 10 V HA 0.450 4.570 4.120 0.000 0.000 0.305 10 V C 0.134 176.229 176.094 0.001 0.000 1.043 10 V CA -0.550 61.796 62.300 0.077 0.000 0.888 10 V CB 2.340 34.271 31.823 0.180 0.000 0.995 10 V HN 0.851 nan 8.190 nan 0.000 0.429 11 T N 6.095 120.629 114.554 -0.035 0.000 2.762 11 T HA 0.460 4.810 4.350 0.000 0.000 0.303 11 T C -0.018 174.578 174.700 -0.174 0.000 0.977 11 T CA -0.168 61.887 62.100 -0.075 0.000 0.961 11 T CB -0.099 68.742 68.868 -0.045 0.000 0.944 11 T HN 0.340 nan 8.240 nan 0.000 0.481 12 I N 6.754 127.172 120.570 -0.253 0.000 2.352 12 I HA 0.270 4.440 4.170 0.000 0.000 0.290 12 I C -2.040 173.936 176.117 -0.235 0.000 1.036 12 I CA -3.238 57.795 61.300 -0.445 0.000 1.336 12 I CB 0.392 38.149 38.000 -0.404 0.000 1.407 12 I HN 0.268 nan 8.210 nan 0.000 0.497 13 P HA 0.286 nan 4.420 nan 0.000 0.286 13 P C -0.253 177.007 177.300 -0.066 0.000 1.269 13 P CA -0.352 62.700 63.100 -0.081 0.000 0.787 13 P CB 1.619 33.301 31.700 -0.030 0.000 0.920 14 L N 3.645 124.835 121.223 -0.056 0.000 3.141 14 L HA 0.304 4.644 4.340 0.000 0.000 0.267 14 L C 2.037 178.883 176.870 -0.040 0.000 1.281 14 L CA -0.270 54.540 54.840 -0.050 0.000 1.037 14 L CB -0.275 41.747 42.059 -0.062 0.000 1.407 14 L HN 0.342 nan 8.230 nan 0.000 0.566 15 R N -2.046 118.438 120.500 -0.027 0.000 2.236 15 R HA -0.010 4.330 4.340 0.000 0.000 0.208 15 R C 0.561 176.850 176.300 -0.019 0.000 1.036 15 R CA 0.663 56.749 56.100 -0.023 0.000 1.001 15 R CB -0.134 30.158 30.300 -0.014 0.000 0.896 15 R HN 0.093 nan 8.270 nan 0.000 0.464 16 D N 1.482 121.874 120.400 -0.014 0.000 2.363 16 D HA 0.065 4.705 4.640 0.000 0.000 0.220 16 D C 1.412 177.698 176.300 -0.023 0.000 0.994 16 D CA 0.877 54.871 54.000 -0.010 0.000 0.890 16 D CB 0.346 41.149 40.800 0.004 0.000 0.906 16 D HN 0.422 nan 8.370 nan 0.000 0.530 17 A N 0.185 122.983 122.820 -0.037 0.000 2.239 17 A HA -0.049 4.271 4.320 0.000 0.000 0.209 17 A C 1.853 179.401 177.584 -0.059 0.000 1.171 17 A CA 0.342 52.345 52.037 -0.056 0.000 0.768 17 A CB -0.215 18.739 19.000 -0.077 0.000 0.790 17 A HN 0.088 nan 8.150 nan 0.000 0.478 18 R N -0.721 119.752 120.500 -0.044 0.000 2.299 18 R HA 0.151 4.491 4.340 0.000 0.000 0.197 18 R C 1.927 178.208 176.300 -0.032 0.000 0.971 18 R CA 0.652 56.728 56.100 -0.039 0.000 1.030 18 R CB -0.090 30.192 30.300 -0.029 0.000 0.932 18 R HN 0.468 nan 8.270 nan 0.000 0.477 19 A N 1.029 123.831 122.820 -0.030 0.000 2.021 19 A HA -0.059 4.261 4.320 0.000 0.000 0.216 19 A C 0.861 178.426 177.584 -0.031 0.000 1.163 19 A CA 0.343 52.366 52.037 -0.024 0.000 0.676 19 A CB 0.100 19.089 19.000 -0.018 0.000 0.818 19 A HN 0.136 nan 8.150 nan 0.000 0.453 20 E N 1.235 121.407 120.200 -0.047 0.000 2.301 20 E HA 0.328 4.678 4.350 0.000 0.000 0.275 20 E C -2.515 174.037 176.600 -0.081 0.000 1.030 20 E CA -2.721 53.639 56.400 -0.066 0.000 0.852 20 E CB 0.595 30.244 29.700 -0.086 0.000 1.060 20 E HN 0.140 nan 8.360 nan 0.000 0.401 21 P HA -0.109 nan 4.420 nan 0.000 0.260 21 P C 0.039 177.261 177.300 -0.129 0.000 1.172 21 P CA 0.257 63.314 63.100 -0.071 0.000 0.760 21 P CB 0.571 32.244 31.700 -0.044 0.000 0.773 22 N N 2.585 121.263 118.700 -0.037 0.000 2.111 22 N HA -0.232 4.508 4.740 0.000 0.000 0.197 22 N C 1.613 177.094 175.510 -0.048 0.000 1.011 22 N CA 1.591 54.620 53.050 -0.036 0.000 0.880 22 N CB -0.668 37.824 38.487 0.007 0.000 1.031 22 N HN 0.705 nan 8.380 nan 0.000 0.444 23 H N 0.109 119.156 119.070 -0.039 0.000 2.567 23 H HA 0.093 4.649 4.556 0.000 0.000 0.276 23 H C 0.213 175.509 175.328 -0.054 0.000 1.016 23 H CA 0.696 56.722 56.048 -0.037 0.000 1.186 23 H CB 0.006 29.760 29.762 -0.014 0.000 1.351 23 H HN 0.197 nan 8.280 nan 0.000 0.605 24 K N 0.464 120.603 120.400 -0.434 0.000 2.564 24 K HA 0.244 4.564 4.320 0.000 0.000 0.201 24 K C 1.474 177.905 176.600 -0.283 0.000 1.086 24 K CA -0.294 55.777 56.287 -0.361 0.000 1.062 24 K CB 0.890 33.136 32.500 -0.425 0.000 0.849 24 K HN 0.035 nan 8.250 nan 0.000 0.529 25 R N 0.824 121.171 120.500 -0.255 0.000 2.152 25 R HA -0.083 4.257 4.340 0.000 0.000 0.232 25 R C 2.132 178.250 176.300 -0.303 0.000 1.117 25 R CA 1.457 57.419 56.100 -0.229 0.000 0.981 25 R CB -0.229 29.966 30.300 -0.175 0.000 0.870 25 R HN 0.209 nan 8.270 nan 0.000 0.451 26 A N 1.606 124.131 122.820 -0.492 0.000 1.858 26 A HA -0.206 4.114 4.320 0.000 0.000 0.216 26 A C 1.447 178.709 177.584 -0.535 0.000 1.190 26 A CA 1.960 53.536 52.037 -0.768 0.000 0.617 26 A CB -0.469 17.517 19.000 -1.691 0.000 0.827 26 A HN 0.222 nan 8.150 nan 0.000 0.443 27 D N -0.338 119.832 120.400 -0.384 0.000 2.092 27 D HA -0.173 4.467 4.640 0.000 0.000 0.193 27 D C 1.896 178.156 176.300 -0.066 0.000 0.994 27 D CA 1.719 55.673 54.000 -0.077 0.000 0.828 27 D CB -0.201 40.597 40.800 -0.004 0.000 0.963 27 D HN 0.346 nan 8.370 nan 0.000 0.450 28 K N 0.829 121.166 120.400 -0.105 0.000 2.103 28 K HA -0.011 4.309 4.320 0.000 0.000 0.207 28 K C 1.794 178.356 176.600 -0.064 0.000 1.048 28 K CA 1.297 57.541 56.287 -0.072 0.000 0.930 28 K CB -0.598 31.852 32.500 -0.084 0.000 0.716 28 K HN 0.113 nan 8.250 nan 0.000 0.444 29 A N 0.198 122.957 122.820 -0.102 0.000 1.877 29 A HA -0.177 4.143 4.320 0.000 0.000 0.216 29 A C 2.175 179.734 177.584 -0.041 0.000 1.186 29 A CA 2.009 53.995 52.037 -0.084 0.000 0.620 29 A CB -0.589 18.334 19.000 -0.130 0.000 0.822 29 A HN 0.376 nan 8.150 nan 0.000 0.443 30 M N -0.175 119.410 119.600 -0.024 0.000 2.202 30 M HA -0.076 4.404 4.480 0.000 0.000 0.262 30 M C 1.790 178.108 176.300 0.030 0.000 1.063 30 M CA 1.333 56.653 55.300 0.035 0.000 1.097 30 M CB -0.633 32.032 32.600 0.108 0.000 1.382 30 M HN 0.466 nan 8.290 nan 0.000 0.413 31 I N -1.245 119.336 120.570 0.018 0.000 2.233 31 I HA -0.307 3.863 4.170 0.000 0.000 0.243 31 I C 2.033 178.166 176.117 0.027 0.000 1.093 31 I CA 1.004 62.316 61.300 0.021 0.000 1.380 31 I CB -0.451 37.557 38.000 0.012 0.000 1.067 31 I HN 0.230 nan 8.210 nan 0.000 0.413 32 L N 0.506 121.741 121.223 0.019 0.000 2.081 32 L HA -0.259 4.081 4.340 0.000 0.000 0.212 32 L C 2.530 179.440 176.870 0.067 0.000 1.080 32 L CA 1.554 56.418 54.840 0.039 0.000 0.754 32 L CB -0.540 41.528 42.059 0.016 0.000 0.893 32 L HN 0.264 nan 8.230 nan 0.000 0.433 33 I N -0.500 120.091 120.570 0.035 0.000 2.142 33 I HA -0.318 3.852 4.170 0.000 0.000 0.240 33 I C 2.875 179.037 176.117 0.075 0.000 1.078 33 I CA 1.328 62.649 61.300 0.036 0.000 1.343 33 I CB -0.355 37.648 38.000 0.004 0.000 1.046 33 I HN 0.251 nan 8.210 nan 0.000 0.405 34 R N 1.188 121.719 120.500 0.051 0.000 2.096 34 R HA -0.186 4.154 4.340 0.000 0.000 0.235 34 R C 2.066 178.405 176.300 0.065 0.000 1.127 34 R CA 1.592 57.716 56.100 0.041 0.000 0.968 34 R CB -0.098 30.217 30.300 0.024 0.000 0.861 34 R HN 0.417 nan 8.270 nan 0.000 0.440 35 E N -0.838 119.409 120.200 0.078 0.000 2.150 35 E HA -0.219 4.131 4.350 0.000 0.000 0.193 35 E C 1.878 178.553 176.600 0.125 0.000 0.985 35 E CA 0.870 57.317 56.400 0.079 0.000 0.814 35 E CB -0.198 29.541 29.700 0.065 0.000 0.752 35 E HN 0.488 nan 8.360 nan 0.000 0.466 36 H N 1.263 120.385 119.070 0.087 0.000 2.284 36 H HA -0.036 4.520 4.556 0.000 0.000 0.304 36 H C 2.288 177.762 175.328 0.244 0.000 1.069 36 H CA 1.193 57.351 56.048 0.183 0.000 1.327 36 H CB -0.114 29.736 29.762 0.147 0.000 1.387 36 H HN 0.093 nan 8.280 nan 0.000 0.498 37 L N 0.533 121.951 121.223 0.325 0.000 2.043 37 L HA -0.228 4.112 4.340 0.000 0.000 0.212 37 L C 3.084 180.062 176.870 0.179 0.000 1.075 37 L CA 1.255 56.222 54.840 0.211 0.000 0.752 37 L CB -0.588 41.460 42.059 -0.018 0.000 0.891 37 L HN 0.309 nan 8.230 nan 0.000 0.432 38 A N -0.186 122.695 122.820 0.101 0.000 1.933 38 A HA -0.239 4.081 4.320 0.000 0.000 0.218 38 A C 2.425 180.044 177.584 0.058 0.000 1.175 38 A CA 1.955 54.031 52.037 0.065 0.000 0.628 38 A CB -0.399 18.618 19.000 0.029 0.000 0.814 38 A HN 0.382 nan 8.150 nan 0.000 0.444 39 K N -1.198 119.208 120.400 0.010 0.000 1.991 39 K HA -0.173 4.147 4.320 0.000 0.000 0.207 39 K C 1.966 178.470 176.600 -0.160 0.000 1.045 39 K CA 1.357 57.571 56.287 -0.121 0.000 0.937 39 K CB -0.420 31.926 32.500 -0.257 0.000 0.720 39 K HN 0.619 nan 8.250 nan 0.000 0.438 40 H N -0.999 118.057 119.070 -0.025 0.000 2.421 40 H HA -0.096 4.460 4.556 0.000 0.000 0.298 40 H C 1.503 176.824 175.328 -0.013 0.000 1.087 40 H CA 1.274 57.306 56.048 -0.026 0.000 1.330 40 H CB 0.044 29.780 29.762 -0.044 0.000 1.388 40 H HN 0.222 nan 8.280 nan 0.000 0.526 41 F N 0.689 120.674 119.950 0.059 0.000 2.765 41 F HA 0.111 4.638 4.527 0.000 0.000 0.302 41 F C 0.782 176.582 175.800 -0.001 0.000 1.111 41 F CA -0.037 57.983 58.000 0.035 0.000 1.359 41 F CB 0.193 39.215 39.000 0.037 0.000 1.097 41 F HN -0.209 nan 8.300 nan 0.000 0.577 42 S N 0.475 116.237 115.700 0.103 0.000 3.527 42 S HA -0.074 4.396 4.470 0.000 0.000 0.409 42 S C -0.302 174.327 174.600 0.047 0.000 0.900 42 S CA 0.311 58.533 58.200 0.036 0.000 1.320 42 S CB -1.834 61.367 63.200 0.003 0.000 0.915 42 S HN 0.106 nan 8.310 nan 0.000 0.575 43 V N -0.300 119.643 119.914 0.048 0.000 3.202 43 V HA 0.543 4.663 4.120 0.000 0.000 0.306 43 V C -0.390 175.708 176.094 0.006 0.000 1.283 43 V CA -1.329 60.984 62.300 0.023 0.000 1.065 43 V CB 1.692 33.527 31.823 0.020 0.000 1.079 43 V HN 0.318 nan 8.190 nan 0.000 0.448 44 D N 0.503 120.899 120.400 -0.007 0.000 2.304 44 D HA 0.299 4.939 4.640 0.000 0.000 0.247 44 D C 1.009 177.302 176.300 -0.012 0.000 1.089 44 D CA -0.214 53.780 54.000 -0.010 0.000 0.910 44 D CB 1.604 42.396 40.800 -0.014 0.000 1.199 44 D HN 0.650 nan 8.370 nan 0.000 0.426 45 E N 0.698 120.894 120.200 -0.006 0.000 2.204 45 E HA -0.180 4.170 4.350 0.000 0.000 0.195 45 E C 0.509 177.102 176.600 -0.011 0.000 0.990 45 E CA 1.020 57.417 56.400 -0.004 0.000 0.821 45 E CB 0.062 29.764 29.700 0.003 0.000 0.750 45 E HN 0.456 nan 8.360 nan 0.000 0.477 46 D N 0.898 121.290 120.400 -0.013 0.000 2.264 46 D HA -0.083 4.557 4.640 0.000 0.000 0.208 46 D C 1.513 177.797 176.300 -0.026 0.000 0.966 46 D CA 1.070 55.060 54.000 -0.016 0.000 0.864 46 D CB 0.028 40.820 40.800 -0.013 0.000 0.933 46 D HN 0.182 nan 8.370 nan 0.000 0.499 47 A N 0.284 123.083 122.820 -0.035 0.000 2.275 47 A HA 0.210 4.530 4.320 0.000 0.000 0.212 47 A C 0.616 178.154 177.584 -0.076 0.000 1.201 47 A CA -0.170 51.833 52.037 -0.057 0.000 0.843 47 A CB 0.266 19.229 19.000 -0.061 0.000 0.873 47 A HN 0.068 nan 8.150 nan 0.000 0.492 48 V N 1.502 121.380 119.914 -0.060 0.000 2.432 48 V HA 0.259 4.379 4.120 0.000 0.000 0.271 48 V C 0.473 176.530 176.094 -0.062 0.000 1.046 48 V CA -0.447 61.808 62.300 -0.075 0.000 0.945 48 V CB 0.840 32.630 31.823 -0.056 0.000 0.992 48 V HN 0.496 nan 8.190 nan 0.000 0.471 49 R N 5.689 126.144 120.500 -0.074 0.000 2.295 49 R HA 0.560 4.900 4.340 0.000 0.000 0.324 49 R C -1.332 174.943 176.300 -0.041 0.000 0.968 49 R CA -0.644 55.428 56.100 -0.047 0.000 0.837 49 R CB 0.892 31.168 30.300 -0.040 0.000 1.133 49 R HN 0.690 nan 8.270 nan 0.000 0.450 50 L N 3.981 125.191 121.223 -0.023 0.000 2.272 50 L HA 0.261 4.601 4.340 0.000 0.000 0.289 50 L C -0.077 176.790 176.870 -0.005 0.000 1.032 50 L CA -0.870 53.961 54.840 -0.014 0.000 0.810 50 L CB 1.519 43.578 42.059 -0.000 0.000 1.205 50 L HN 0.639 nan 8.230 nan 0.000 0.422 51 D N 4.914 125.311 120.400 -0.004 0.000 2.424 51 D HA 0.092 4.732 4.640 0.000 0.000 0.244 51 D C -1.570 174.733 176.300 0.005 0.000 1.134 51 D CA -1.190 52.811 54.000 0.002 0.000 0.881 51 D CB 1.405 42.208 40.800 0.005 0.000 1.191 51 D HN 0.224 nan 8.370 nan 0.000 0.445 52 P HA -0.234 nan 4.420 nan 0.000 0.219 52 P C 1.139 178.445 177.300 0.010 0.000 1.145 52 P CA 1.480 64.579 63.100 -0.002 0.000 0.813 52 P CB -0.008 31.684 31.700 -0.014 0.000 0.771 53 S N -0.917 114.790 115.700 0.011 0.000 2.365 53 S HA -0.213 4.257 4.470 0.000 0.000 0.225 53 S C 1.913 176.531 174.600 0.030 0.000 1.039 53 S CA 1.386 59.596 58.200 0.017 0.000 1.033 53 S CB -1.673 61.535 63.200 0.012 0.000 0.887 53 S HN 0.118 nan 8.310 nan 0.000 0.447 54 I N 2.556 123.144 120.570 0.029 0.000 2.179 54 I HA -0.195 3.975 4.170 0.000 0.000 0.242 54 I C 2.864 179.030 176.117 0.081 0.000 1.088 54 I CA 1.609 62.933 61.300 0.039 0.000 1.357 54 I CB -0.738 37.277 38.000 0.026 0.000 1.051 54 I HN 0.352 nan 8.210 nan 0.000 0.409 55 N N 1.412 120.166 118.700 0.091 0.000 2.036 55 N HA -0.251 4.489 4.740 0.000 0.000 0.195 55 N C 1.726 177.370 175.510 0.223 0.000 1.037 55 N CA 1.947 55.095 53.050 0.165 0.000 0.855 55 N CB -0.134 38.388 38.487 0.058 0.000 1.033 55 N HN 0.330 nan 8.380 nan 0.000 0.423 56 E N -0.513 119.752 120.200 0.109 0.000 2.153 56 E HA -0.073 4.277 4.350 0.000 0.000 0.194 56 E C 1.910 178.587 176.600 0.128 0.000 0.988 56 E CA 0.993 57.458 56.400 0.108 0.000 0.811 56 E CB -0.190 29.536 29.700 0.044 0.000 0.746 56 E HN 0.514 nan 8.360 nan 0.000 0.466 57 A N 1.300 124.178 122.820 0.097 0.000 1.898 57 A HA -0.081 4.239 4.320 0.000 0.000 0.216 57 A C 2.348 179.975 177.584 0.070 0.000 1.181 57 A CA 1.628 53.705 52.037 0.066 0.000 0.620 57 A CB -0.522 18.502 19.000 0.040 0.000 0.819 57 A HN 0.296 nan 8.150 nan 0.000 0.442 58 A N -1.971 120.907 122.820 0.097 0.000 1.930 58 A HA -0.015 4.305 4.320 0.000 0.000 0.215 58 A C 1.730 179.313 177.584 -0.002 0.000 1.176 58 A CA 1.016 53.068 52.037 0.025 0.000 0.632 58 A CB -0.674 18.325 19.000 -0.001 0.000 0.819 58 A HN 0.701 nan 8.150 nan 0.000 0.445 59 W N -0.270 121.024 121.300 -0.010 0.000 3.256 59 W HA 0.385 5.045 4.660 -0.000 0.000 0.269 59 W C 2.249 178.765 176.519 -0.004 0.000 1.310 59 W CA 0.088 57.429 57.345 -0.007 0.000 1.673 59 W CB -0.076 29.381 29.460 -0.005 0.000 1.115 59 W HN 0.408 nan 8.180 nan 0.000 0.686 60 A N 1.244 124.170 122.820 0.176 0.000 1.896 60 A HA -0.255 4.065 4.320 0.000 0.000 0.220 60 A C 1.817 179.450 177.584 0.082 0.000 1.206 60 A CA 1.634 53.734 52.037 0.106 0.000 0.647 60 A CB -0.583 18.455 19.000 0.063 0.000 0.828 60 A HN 0.347 nan 8.150 nan 0.000 0.455 61 R N -0.736 119.796 120.500 0.052 0.000 2.978 61 R HA 0.405 4.745 4.340 0.000 0.000 0.298 61 R C 0.733 177.056 176.300 0.038 0.000 1.296 61 R CA 0.339 56.459 56.100 0.035 0.000 1.181 61 R CB -0.363 29.942 30.300 0.008 0.000 1.348 61 R HN 0.816 nan 8.270 nan 0.000 0.585 62 G N 1.045 109.898 108.800 0.087 0.000 2.627 62 G HA2 -0.305 3.655 3.960 0.000 0.000 0.214 62 G HA3 -0.305 3.655 3.960 0.000 0.000 0.214 62 G C -0.063 174.849 174.900 0.020 0.000 1.331 62 G CA -0.261 44.903 45.100 0.106 0.000 0.891 62 G HN 0.372 nan 8.290 nan 0.000 0.539 63 R N -0.048 120.442 120.500 -0.017 0.000 2.276 63 R HA 0.414 4.754 4.340 0.000 0.000 0.196 63 R C 2.507 178.659 176.300 -0.247 0.000 0.961 63 R CA 1.772 57.709 56.100 -0.272 0.000 1.024 63 R CB -0.301 29.936 30.300 -0.104 0.000 0.940 63 R HN 0.874 nan 8.270 nan 0.000 0.480 64 A N -0.011 122.738 122.820 -0.119 0.000 2.035 64 A HA 0.158 4.478 4.320 0.000 0.000 0.208 64 A C 0.228 177.757 177.584 -0.092 0.000 1.206 64 A CA 0.004 51.984 52.037 -0.095 0.000 0.773 64 A CB 0.326 19.309 19.000 -0.028 0.000 0.878 64 A HN 0.176 nan 8.150 nan 0.000 0.469 65 N N 1.948 120.602 118.700 -0.076 0.000 2.801 65 N HA 0.205 4.945 4.740 0.000 0.000 0.235 65 N C -1.102 174.363 175.510 -0.076 0.000 1.069 65 N CA 0.233 53.247 53.050 -0.060 0.000 0.946 65 N CB 0.880 39.348 38.487 -0.031 0.000 1.212 65 N HN 0.124 nan 8.380 nan 0.000 0.509 66 T N 2.441 116.936 114.554 -0.098 0.000 2.867 66 T HA 0.349 4.699 4.350 0.000 0.000 0.282 66 T C -2.030 172.629 174.700 -0.070 0.000 1.000 66 T CA -1.155 60.882 62.100 -0.104 0.000 1.042 66 T CB 1.586 70.363 68.868 -0.152 0.000 0.973 66 T HN 0.282 nan 8.240 nan 0.000 0.465 67 P HA 0.076 nan 4.420 nan 0.000 0.265 67 P C 0.795 178.067 177.300 -0.046 0.000 1.193 67 P CA -0.137 62.938 63.100 -0.041 0.000 0.765 67 P CB 0.696 32.377 31.700 -0.032 0.000 0.823 68 S N 1.897 117.574 115.700 -0.039 0.000 2.507 68 S HA -0.043 4.427 4.470 0.000 0.000 0.235 68 S C 0.680 175.255 174.600 -0.042 0.000 0.988 68 S CA 0.681 58.858 58.200 -0.038 0.000 0.944 68 S CB -0.266 62.916 63.200 -0.029 0.000 0.762 68 S HN 0.498 nan 8.310 nan 0.000 0.526 69 K N -0.365 120.009 120.400 -0.043 0.000 2.430 69 K HA 0.755 5.075 4.320 0.000 0.000 0.268 69 K C -1.595 174.974 176.600 -0.052 0.000 1.043 69 K CA -0.910 55.346 56.287 -0.052 0.000 0.899 69 K CB 2.104 34.579 32.500 -0.042 0.000 1.472 69 K HN 0.157 nan 8.250 nan 0.000 0.451 70 I N 1.056 121.590 120.570 -0.060 0.000 2.767 70 I HA 0.147 4.317 4.170 0.000 0.000 0.281 70 I C -1.589 174.496 176.117 -0.052 0.000 1.532 70 I CA -0.404 60.867 61.300 -0.049 0.000 1.103 70 I CB 1.170 39.142 38.000 -0.047 0.000 1.466 70 I HN 0.518 nan 8.210 nan 0.000 0.421 71 R N 5.280 125.761 120.500 -0.032 0.000 2.539 71 R HA 0.699 5.040 4.340 0.000 0.000 0.275 71 R C -1.009 175.281 176.300 -0.015 0.000 1.077 71 R CA -0.557 55.530 56.100 -0.022 0.000 1.097 71 R CB 1.850 32.145 30.300 -0.008 0.000 1.018 71 R HN 0.356 nan 8.270 nan 0.000 0.483 72 V N 2.562 122.473 119.914 -0.005 0.000 2.817 72 V HA 0.276 4.396 4.120 0.000 0.000 0.303 72 V C -1.145 174.963 176.094 0.024 0.000 1.151 72 V CA -0.844 61.456 62.300 -0.001 0.000 0.929 72 V CB 2.072 33.883 31.823 -0.021 0.000 1.030 72 V HN 0.732 nan 8.190 nan 0.000 0.427 73 R N 4.744 125.257 120.500 0.021 0.000 2.198 73 R HA 0.810 5.150 4.340 0.000 0.000 0.339 73 R C -0.470 175.841 176.300 0.019 0.000 1.020 73 R CA 0.161 56.286 56.100 0.042 0.000 0.864 73 R CB 1.162 31.485 30.300 0.038 0.000 1.105 73 R HN 0.886 nan 8.270 nan 0.000 0.463 74 A N 3.125 125.962 122.820 0.029 0.000 2.374 74 A HA 0.826 5.146 4.320 0.000 0.000 0.317 74 A C -1.201 176.424 177.584 0.068 0.000 1.094 74 A CA -0.647 51.330 52.037 -0.099 0.000 0.765 74 A CB 1.828 20.505 19.000 -0.540 0.000 1.268 74 A HN 0.809 nan 8.150 nan 0.000 0.438 75 A N 1.208 124.075 122.820 0.077 0.000 2.356 75 A HA 0.861 5.181 4.320 0.000 0.000 0.323 75 A C -0.151 177.596 177.584 0.271 0.000 1.119 75 A CA -0.712 51.483 52.037 0.262 0.000 0.790 75 A CB 1.111 20.304 19.000 0.321 0.000 1.273 75 A HN 0.989 nan 8.150 nan 0.000 0.452 76 R N 0.876 121.611 120.500 0.391 0.000 2.561 76 R HA 0.746 5.086 4.340 0.000 0.000 0.297 76 R C -1.340 175.173 176.300 0.355 0.000 0.969 76 R CA -0.393 55.865 56.100 0.263 0.000 0.879 76 R CB 0.918 31.422 30.300 0.341 0.000 1.178 76 R HN 1.044 nan 8.270 nan 0.000 0.445 77 F N -0.129 119.862 119.950 0.069 0.000 3.332 77 F HA 0.506 5.033 4.527 0.000 0.000 0.327 77 F C -1.060 174.761 175.800 0.034 0.000 1.128 77 F CA -0.969 57.059 58.000 0.047 0.000 0.854 77 F CB 0.563 39.586 39.000 0.038 0.000 1.500 77 F HN 0.769 nan 8.300 nan 0.000 0.485 78 E N -0.044 120.350 120.200 0.324 0.000 9.073 78 E HA -0.184 4.166 4.350 0.000 0.000 0.486 78 E C 0.274 176.921 176.600 0.079 0.000 1.369 78 E CA 0.839 57.349 56.400 0.184 0.000 2.399 78 E CB -0.022 29.751 29.700 0.121 0.000 1.019 78 E HN 0.888 nan 8.360 nan 0.000 0.265 79 E N 1.258 121.495 120.200 0.062 0.000 2.110 79 E HA -0.199 4.151 4.350 0.000 0.000 0.193 79 E C 1.624 178.235 176.600 0.018 0.000 0.988 79 E CA 1.885 58.307 56.400 0.037 0.000 0.804 79 E CB -0.104 29.617 29.700 0.034 0.000 0.745 79 E HN 0.480 nan 8.360 nan 0.000 0.458 80 E N 1.500 121.703 120.200 0.005 0.000 2.250 80 E HA 0.035 4.385 4.350 0.000 0.000 0.192 80 E C 0.308 176.896 176.600 -0.021 0.000 0.986 80 E CA 0.882 57.276 56.400 -0.009 0.000 0.849 80 E CB 0.066 29.757 29.700 -0.015 0.000 0.797 80 E HN 0.263 nan 8.360 nan 0.000 0.482 81 G N 2.092 110.870 108.800 -0.037 0.000 3.439 81 G HA2 -0.104 3.856 3.960 0.000 0.000 0.684 81 G HA3 -0.104 3.856 3.960 0.000 0.000 0.684 81 G C -0.765 174.074 174.900 -0.101 0.000 1.005 81 G CA 0.172 45.239 45.100 -0.055 0.000 0.837 81 G HN 0.350 nan 8.290 nan 0.000 0.470 82 E N 0.156 120.237 120.200 -0.198 0.000 2.423 82 E HA 0.869 5.219 4.350 0.000 0.000 0.280 82 E C -0.336 176.055 176.600 -0.349 0.000 1.030 82 E CA -0.454 55.805 56.400 -0.234 0.000 0.812 82 E CB 0.947 30.510 29.700 -0.228 0.000 1.313 82 E HN 1.946 nan 8.360 nan 0.000 0.456 83 A N 1.725 124.388 122.820 -0.263 0.000 2.330 83 A HA 0.727 5.047 4.320 0.000 0.000 0.313 83 A C -0.825 176.626 177.584 -0.221 0.000 1.124 83 A CA -0.784 51.092 52.037 -0.268 0.000 0.774 83 A CB 0.527 19.355 19.000 -0.286 0.000 1.198 83 A HN 0.589 nan 8.150 nan 0.000 0.465 84 I N 3.181 123.664 120.570 -0.146 0.000 2.336 84 I HA 0.458 4.628 4.170 0.000 0.000 0.292 84 I C -0.562 175.527 176.117 -0.046 0.000 0.991 84 I CA -0.504 60.770 61.300 -0.043 0.000 1.227 84 I CB 1.653 39.708 38.000 0.092 0.000 1.366 84 I HN 0.386 nan 8.210 nan 0.000 0.466 85 V N 5.582 125.458 119.914 -0.063 0.000 3.074 85 V HA 0.647 4.767 4.120 0.000 0.000 0.314 85 V C -0.577 175.500 176.094 -0.028 0.000 1.117 85 V CA -0.600 61.658 62.300 -0.070 0.000 1.014 85 V CB 2.240 33.992 31.823 -0.119 0.000 1.057 85 V HN 0.918 nan 8.190 nan 0.000 0.438 86 E N 0.822 121.011 120.200 -0.019 0.000 2.422 86 E HA 0.723 5.073 4.350 0.000 0.000 0.280 86 E C -0.958 175.641 176.600 -0.001 0.000 1.091 86 E CA -0.964 55.434 56.400 -0.004 0.000 0.849 86 E CB 1.665 31.368 29.700 0.006 0.000 1.353 86 E HN 0.987 nan 8.360 nan 0.000 0.449 87 A N 1.050 123.873 122.820 0.004 0.000 2.445 87 A HA 0.383 4.703 4.320 0.000 0.000 0.242 87 A C 0.163 177.752 177.584 0.008 0.000 1.075 87 A CA 0.338 52.379 52.037 0.006 0.000 0.777 87 A CB 0.019 19.024 19.000 0.009 0.000 1.013 87 A HN 0.647 nan 8.150 nan 0.000 0.493 88 E N 0.000 120.205 120.200 0.008 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 29.708 29.700 0.013 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440