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 3m0w_1_C DATA FIRST_RESID 3 DATA SEQUENCE CPLEKALDVM VSTFHKYSGK EGDKFKLNKS ELKELLTREL PSFLGXXXDE DATA SEQUENCE AAFQKLMSNL DSNRDNEVDF QEYCVFLSCI AMMCNEFFEG F 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 3 C HA 0.000 nan 4.460 nan 0.000 0.325 3 C C 0.000 174.996 174.990 0.009 0.000 1.270 3 C CA 0.000 59.022 59.018 0.007 0.000 1.963 3 C CB 0.000 27.744 27.740 0.006 0.000 2.134 4 P HA -0.164 nan 4.420 nan 0.000 0.216 4 P C 1.714 179.020 177.300 0.010 0.000 1.153 4 P CA 0.999 64.105 63.100 0.010 0.000 0.858 4 P CB 0.265 31.969 31.700 0.006 0.000 0.789 5 L N 0.080 121.306 121.223 0.005 0.000 2.017 5 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 5 L C 2.136 179.014 176.870 0.012 0.000 1.073 5 L CA 1.913 56.755 54.840 0.003 0.000 0.745 5 L CB -1.274 40.782 42.059 -0.005 0.000 0.894 5 L HN -0.059 nan 8.230 nan 0.000 0.432 6 E N -0.703 119.505 120.200 0.014 0.000 2.110 6 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 6 E C 2.130 178.747 176.600 0.029 0.000 0.988 6 E CA 1.232 57.644 56.400 0.020 0.000 0.804 6 E CB -0.113 29.596 29.700 0.016 0.000 0.745 6 E HN 0.400 nan 8.360 nan 0.000 0.458 7 K N 0.379 120.795 120.400 0.027 0.000 2.211 7 K HA -0.089 4.230 4.320 -0.001 0.000 0.203 7 K C 1.985 178.611 176.600 0.044 0.000 1.050 7 K CA 0.881 57.189 56.287 0.035 0.000 0.945 7 K CB 0.020 32.538 32.500 0.030 0.000 0.732 7 K HN 0.056 nan 8.250 nan 0.000 0.451 8 A N 1.184 124.026 122.820 0.037 0.000 1.898 8 A HA -0.089 4.231 4.320 -0.001 0.000 0.216 8 A C 2.047 179.666 177.584 0.058 0.000 1.181 8 A CA 0.959 53.020 52.037 0.040 0.000 0.620 8 A CB -0.468 18.545 19.000 0.022 0.000 0.819 8 A HN 0.263 nan 8.150 nan 0.000 0.442 9 L N -0.355 120.901 121.223 0.056 0.000 2.042 9 L HA -0.218 4.121 4.340 -0.001 0.000 0.210 9 L C 2.446 179.383 176.870 0.112 0.000 1.076 9 L CA 1.711 56.599 54.840 0.080 0.000 0.749 9 L CB -0.532 41.565 42.059 0.064 0.000 0.893 9 L HN 0.392 nan 8.230 nan 0.000 0.432 10 D N -0.148 120.306 120.400 0.090 0.000 2.116 10 D HA -0.175 4.465 4.640 -0.001 0.000 0.193 10 D C 2.165 178.542 176.300 0.128 0.000 0.998 10 D CA 1.330 55.389 54.000 0.098 0.000 0.836 10 D CB -0.002 40.840 40.800 0.069 0.000 0.951 10 D HN 0.052 nan 8.370 nan 0.000 0.449 11 V N 0.366 120.350 119.914 0.117 0.000 2.407 11 V HA -0.237 3.883 4.120 -0.001 0.000 0.248 11 V C 2.664 178.876 176.094 0.196 0.000 1.055 11 V CA 1.614 63.995 62.300 0.136 0.000 1.049 11 V CB -0.399 31.487 31.823 0.105 0.000 0.662 11 V HN 0.284 nan 8.190 nan 0.000 0.455 12 M N -0.876 118.846 119.600 0.202 0.000 2.086 12 M HA -0.154 4.325 4.480 -0.001 0.000 0.261 12 M C 2.143 178.718 176.300 0.459 0.000 1.067 12 M CA 1.694 57.168 55.300 0.290 0.000 1.116 12 M CB -0.412 32.302 32.600 0.190 0.000 1.348 12 M HN 0.234 nan 8.290 nan 0.000 0.407 13 V N -0.925 119.228 119.914 0.399 0.000 2.379 13 V HA -0.179 3.941 4.120 -0.001 0.000 0.245 13 V C 2.266 178.600 176.094 0.399 0.000 1.044 13 V CA 1.841 64.415 62.300 0.458 0.000 1.036 13 V CB -0.591 31.397 31.823 0.275 0.000 0.664 13 V HN 0.397 nan 8.190 nan 0.000 0.453 14 S N -0.089 115.787 115.700 0.294 0.000 2.383 14 S HA -0.181 4.288 4.470 -0.001 0.000 0.227 14 S C 2.102 176.851 174.600 0.247 0.000 1.026 14 S CA 1.830 60.180 58.200 0.251 0.000 0.981 14 S CB -0.409 62.888 63.200 0.160 0.000 0.818 14 S HN 0.668 nan 8.310 nan 0.000 0.472 15 T N 2.008 116.721 114.554 0.265 0.000 2.720 15 T HA -0.109 4.241 4.350 -0.001 0.000 0.268 15 T C 1.420 176.279 174.700 0.265 0.000 1.037 15 T CA 1.345 63.616 62.100 0.284 0.000 1.144 15 T CB -0.509 68.559 68.868 0.334 0.000 0.864 15 T HN 0.428 nan 8.240 nan 0.000 0.444 16 F N 1.851 121.789 119.950 -0.020 0.000 2.091 16 F HA -0.242 4.283 4.527 -0.002 0.000 0.299 16 F C 2.476 178.176 175.800 -0.167 0.000 1.103 16 F CA 1.649 59.439 58.000 -0.349 0.000 1.228 16 F CB -0.346 38.254 39.000 -0.667 0.000 0.984 16 F HN 0.280 nan 8.300 nan 0.000 0.477 17 H N 0.030 119.182 119.070 0.137 0.000 2.495 17 H HA -0.068 4.488 4.556 -0.000 0.000 0.287 17 H C 2.207 177.486 175.328 -0.081 0.000 1.033 17 H CA 1.219 57.285 56.048 0.031 0.000 1.307 17 H CB -0.326 29.524 29.762 0.147 0.000 1.401 17 H HN 0.371 nan 8.280 nan 0.000 0.555 18 K N 0.389 120.793 120.400 0.007 0.000 2.209 18 K HA -0.164 4.156 4.320 -0.001 0.000 0.204 18 K C 0.878 177.237 176.600 -0.401 0.000 1.048 18 K CA 1.359 57.520 56.287 -0.211 0.000 0.940 18 K CB 0.155 32.474 32.500 -0.301 0.000 0.729 18 K HN 0.227 nan 8.250 nan 0.000 0.451 19 Y N -0.713 119.499 120.300 -0.147 0.000 2.581 19 Y HA 0.040 4.590 4.550 -0.000 0.000 0.271 19 Y C 2.504 178.253 175.900 -0.252 0.000 1.100 19 Y CA 0.513 58.508 58.100 -0.176 0.000 1.281 19 Y CB 0.359 38.720 38.460 -0.164 0.000 1.237 19 Y HN 0.136 nan 8.280 nan 0.000 0.514 20 S N -0.806 114.731 115.700 -0.271 0.000 2.406 20 S HA -0.053 4.417 4.470 -0.001 0.000 0.228 20 S C 2.045 176.529 174.600 -0.193 0.000 1.020 20 S CA 1.049 59.036 58.200 -0.355 0.000 0.965 20 S CB -0.780 61.994 63.200 -0.711 0.000 0.798 20 S HN 0.372 nan 8.310 nan 0.000 0.488 21 G N 0.827 109.537 108.800 -0.150 0.000 3.088 21 G HA2 0.176 4.136 3.960 -0.001 0.000 0.212 21 G HA3 0.176 4.136 3.960 -0.001 0.000 0.212 21 G C 1.237 176.060 174.900 -0.128 0.000 1.173 21 G CA -0.283 44.726 45.100 -0.152 0.000 0.779 21 G HN 0.471 nan 8.290 nan 0.000 0.540 22 K N 0.083 120.418 120.400 -0.108 0.000 2.007 22 K HA 0.048 4.367 4.320 -0.001 0.000 0.206 22 K C 0.576 177.131 176.600 -0.075 0.000 1.047 22 K CA 0.908 57.145 56.287 -0.084 0.000 0.937 22 K CB 0.095 32.560 32.500 -0.059 0.000 0.718 22 K HN 0.427 nan 8.250 nan 0.000 0.438 23 E N -1.233 118.923 120.200 -0.073 0.000 2.392 23 E HA 0.409 4.758 4.350 -0.001 0.000 0.269 23 E C 0.055 176.614 176.600 -0.069 0.000 0.924 23 E CA -0.648 55.714 56.400 -0.064 0.000 0.784 23 E CB 1.794 31.465 29.700 -0.049 0.000 1.292 23 E HN 0.196 nan 8.360 nan 0.000 0.447 24 G N 1.850 110.616 108.800 -0.057 0.000 2.614 24 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.303 24 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.303 24 G C -0.180 174.682 174.900 -0.064 0.000 1.270 24 G CA 0.418 45.489 45.100 -0.048 0.000 0.988 24 G HN 0.731 nan 8.290 nan 0.000 0.551 25 D N 1.767 122.142 120.400 -0.042 0.000 2.487 25 D HA 0.427 5.066 4.640 -0.001 0.000 0.243 25 D C 1.698 177.927 176.300 -0.118 0.000 1.154 25 D CA 1.221 55.195 54.000 -0.043 0.000 0.876 25 D CB 0.947 41.766 40.800 0.032 0.000 1.161 25 D HN 0.883 nan 8.370 nan 0.000 0.478 26 K N 3.525 123.757 120.400 -0.280 0.000 2.288 26 K HA -0.092 4.227 4.320 -0.001 0.000 0.201 26 K C 1.281 177.614 176.600 -0.445 0.000 1.048 26 K CA 0.942 56.945 56.287 -0.474 0.000 0.956 26 K CB -0.426 31.619 32.500 -0.758 0.000 0.746 26 K HN 0.518 nan 8.250 nan 0.000 0.461 27 F N 0.449 120.472 119.950 0.121 0.000 2.708 27 F HA 0.400 4.926 4.527 -0.002 0.000 0.300 27 F C 0.731 176.692 175.800 0.269 0.000 1.118 27 F CA -0.177 57.971 58.000 0.246 0.000 1.307 27 F CB 0.383 39.534 39.000 0.252 0.000 0.986 27 F HN 0.190 nan 8.300 nan 0.000 0.522 28 K N 0.174 120.698 120.400 0.206 0.000 2.523 28 K HA 0.798 5.117 4.320 -0.001 0.000 0.257 28 K C -1.367 175.226 176.600 -0.013 0.000 0.932 28 K CA -0.613 55.784 56.287 0.183 0.000 0.812 28 K CB 1.452 34.058 32.500 0.177 0.000 1.326 28 K HN -0.077 nan 8.250 nan 0.000 0.433 29 L N 3.698 124.911 121.223 -0.017 0.000 2.260 29 L HA 0.422 4.762 4.340 -0.001 0.000 0.289 29 L C 0.619 177.472 176.870 -0.028 0.000 1.057 29 L CA -1.211 53.577 54.840 -0.087 0.000 0.811 29 L CB -0.032 41.971 42.059 -0.094 0.000 1.184 29 L HN 1.084 nan 8.230 nan 0.000 0.429 30 N N 1.828 120.500 118.700 -0.046 0.000 2.413 30 N HA 0.236 4.975 4.740 -0.001 0.000 0.266 30 N C 0.857 176.330 175.510 -0.063 0.000 1.238 30 N CA -0.679 52.347 53.050 -0.040 0.000 0.972 30 N CB 0.514 38.977 38.487 -0.040 0.000 1.210 30 N HN 0.427 nan 8.380 nan 0.000 0.547 31 K N -0.449 119.910 120.400 -0.068 0.000 2.059 31 K HA -0.240 4.080 4.320 -0.001 0.000 0.212 31 K C 1.772 178.272 176.600 -0.166 0.000 1.050 31 K CA 1.913 58.135 56.287 -0.109 0.000 0.927 31 K CB -0.501 31.939 32.500 -0.101 0.000 0.714 31 K HN 0.622 nan 8.250 nan 0.000 0.447 32 S N 1.079 116.699 115.700 -0.132 0.000 2.356 32 S HA -0.172 4.297 4.470 -0.001 0.000 0.223 32 S C 1.887 176.415 174.600 -0.120 0.000 1.032 32 S CA 1.337 59.455 58.200 -0.137 0.000 1.005 32 S CB -0.080 63.067 63.200 -0.089 0.000 0.867 32 S HN 0.297 nan 8.310 nan 0.000 0.449 33 E N 0.288 120.437 120.200 -0.085 0.000 2.106 33 E HA -0.110 4.239 4.350 -0.001 0.000 0.192 33 E C 2.082 178.614 176.600 -0.113 0.000 0.984 33 E CA 1.153 57.520 56.400 -0.056 0.000 0.806 33 E CB -0.285 29.386 29.700 -0.048 0.000 0.750 33 E HN 0.415 nan 8.360 nan 0.000 0.458 34 L N 2.085 123.238 121.223 -0.117 0.000 2.042 34 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 34 L C 2.294 179.098 176.870 -0.111 0.000 1.076 34 L CA 1.898 56.678 54.840 -0.100 0.000 0.749 34 L CB -0.388 41.633 42.059 -0.063 0.000 0.893 34 L HN -0.053 nan 8.230 nan 0.000 0.432 35 K N -0.431 119.841 120.400 -0.213 0.000 2.032 35 K HA -0.262 4.057 4.320 -0.001 0.000 0.209 35 K C 1.953 178.486 176.600 -0.112 0.000 1.048 35 K CA 2.118 58.226 56.287 -0.299 0.000 0.927 35 K CB -0.315 31.851 32.500 -0.557 0.000 0.712 35 K HN 0.520 nan 8.250 nan 0.000 0.441 36 E N 0.857 120.972 120.200 -0.141 0.000 2.031 36 E HA -0.205 4.144 4.350 -0.001 0.000 0.193 36 E C 2.169 178.554 176.600 -0.359 0.000 0.994 36 E CA 1.424 57.744 56.400 -0.132 0.000 0.800 36 E CB -0.182 29.521 29.700 0.005 0.000 0.752 36 E HN 0.356 nan 8.360 nan 0.000 0.447 37 L N 0.897 121.711 121.223 -0.683 0.000 1.990 37 L HA -0.251 4.088 4.340 -0.001 0.000 0.213 37 L C 2.314 179.042 176.870 -0.237 0.000 1.072 37 L CA 1.316 55.648 54.840 -0.846 0.000 0.755 37 L CB -0.165 41.536 42.059 -0.596 0.000 0.889 37 L HN 0.173 nan 8.230 nan 0.000 0.432 38 L N -0.853 120.352 121.223 -0.030 0.000 2.046 38 L HA -0.237 4.103 4.340 -0.001 0.000 0.208 38 L C 2.501 179.453 176.870 0.136 0.000 1.077 38 L CA 1.931 56.859 54.840 0.147 0.000 0.747 38 L CB -0.879 41.353 42.059 0.288 0.000 0.896 38 L HN 0.303 nan 8.230 nan 0.000 0.432 39 T N -0.840 113.784 114.554 0.116 0.000 2.708 39 T HA -0.146 4.203 4.350 -0.001 0.000 0.266 39 T C 2.035 176.782 174.700 0.077 0.000 1.037 39 T CA 1.216 63.385 62.100 0.115 0.000 1.146 39 T CB -0.100 68.840 68.868 0.119 0.000 0.865 39 T HN 0.275 nan 8.240 nan 0.000 0.435 40 R N 0.345 120.871 120.500 0.043 0.000 2.173 40 R HA 0.098 4.438 4.340 -0.001 0.000 0.208 40 R C 2.026 178.380 176.300 0.090 0.000 1.035 40 R CA 0.746 56.894 56.100 0.080 0.000 1.004 40 R CB 0.167 30.551 30.300 0.140 0.000 0.917 40 R HN 0.339 nan 8.270 nan 0.000 0.462 41 E N -0.210 120.028 120.200 0.063 0.000 2.434 41 E HA 0.136 4.486 4.350 -0.001 0.000 0.207 41 E C 0.575 177.232 176.600 0.096 0.000 0.929 41 E CA 0.381 56.839 56.400 0.095 0.000 1.001 41 E CB 0.831 30.597 29.700 0.110 0.000 1.016 41 E HN 0.170 nan 8.360 nan 0.000 0.502 42 L N 2.387 123.675 121.223 0.109 0.000 2.913 42 L HA 0.205 4.544 4.340 -0.001 0.000 0.283 42 L C -1.769 175.201 176.870 0.166 0.000 1.336 42 L CA -0.922 53.999 54.840 0.136 0.000 0.815 42 L CB 1.345 43.500 42.059 0.160 0.000 1.188 42 L HN -0.127 nan 8.230 nan 0.000 0.551 43 P HA -0.105 nan 4.420 nan 0.000 0.220 43 P C 1.318 178.668 177.300 0.083 0.000 1.148 43 P CA 1.106 64.262 63.100 0.094 0.000 0.803 43 P CB 0.432 32.172 31.700 0.068 0.000 0.782 44 S N -0.799 114.957 115.700 0.094 0.000 2.402 44 S HA -0.094 4.375 4.470 -0.001 0.000 0.229 44 S C 1.578 176.239 174.600 0.100 0.000 1.021 44 S CA 0.676 58.921 58.200 0.074 0.000 0.974 44 S CB -1.021 62.218 63.200 0.065 0.000 0.800 44 S HN 0.133 nan 8.310 nan 0.000 0.484 45 F N 2.027 121.985 119.950 0.014 0.000 2.128 45 F HA 0.069 4.595 4.527 -0.001 0.000 0.295 45 F C 1.607 177.413 175.800 0.010 0.000 1.100 45 F CA 0.848 58.864 58.000 0.026 0.000 1.260 45 F CB -0.364 38.679 39.000 0.071 0.000 1.009 45 F HN 0.100 nan 8.300 nan 0.000 0.476 46 L N 1.254 122.471 121.223 -0.009 0.000 2.633 46 L HA 0.208 4.548 4.340 -0.001 0.000 0.235 46 L C 1.248 177.999 176.870 -0.198 0.000 1.163 46 L CA 0.891 55.624 54.840 -0.177 0.000 0.859 46 L CB -1.573 40.460 42.059 -0.042 0.000 0.973 46 L HN 0.419 nan 8.230 nan 0.000 0.451 52 E N 0.514 120.812 120.200 0.162 0.000 2.130 52 E HA -0.100 4.249 4.350 -0.001 0.000 0.196 52 E C 1.753 178.446 176.600 0.155 0.000 0.998 52 E CA 1.737 58.258 56.400 0.201 0.000 0.806 52 E CB -0.293 29.471 29.700 0.108 0.000 0.738 52 E HN 0.424 nan 8.360 nan 0.000 0.459 53 A N 0.553 123.422 122.820 0.082 0.000 1.898 53 A HA -0.017 4.302 4.320 -0.001 0.000 0.216 53 A C 2.354 179.964 177.584 0.043 0.000 1.181 53 A CA 1.844 53.912 52.037 0.052 0.000 0.620 53 A CB -0.726 18.288 19.000 0.024 0.000 0.819 53 A HN 0.280 nan 8.150 nan 0.000 0.442 54 A N -1.459 121.363 122.820 0.004 0.000 1.972 54 A HA -0.005 4.315 4.320 -0.001 0.000 0.219 54 A C 2.014 179.576 177.584 -0.036 0.000 1.169 54 A CA 1.245 53.249 52.037 -0.055 0.000 0.635 54 A CB -0.717 18.197 19.000 -0.144 0.000 0.810 54 A HN 0.514 nan 8.150 nan 0.000 0.446 55 F N -0.626 119.318 119.950 -0.010 0.000 2.134 55 F HA -0.217 4.309 4.527 -0.001 0.000 0.299 55 F C 2.746 178.538 175.800 -0.013 0.000 1.097 55 F CA 1.561 59.556 58.000 -0.008 0.000 1.264 55 F CB 0.026 39.020 39.000 -0.009 0.000 1.001 55 F HN 0.260 nan 8.300 nan 0.000 0.479 56 Q N 1.032 120.951 119.800 0.197 0.000 2.119 56 Q HA -0.146 4.193 4.340 -0.001 0.000 0.201 56 Q C 2.175 178.216 176.000 0.068 0.000 0.972 56 Q CA 1.778 57.642 55.803 0.102 0.000 0.847 56 Q CB -0.298 28.482 28.738 0.070 0.000 0.903 56 Q HN 0.032 nan 8.270 nan 0.000 0.433 57 K N -0.850 119.583 120.400 0.056 0.000 2.147 57 K HA -0.021 4.299 4.320 -0.001 0.000 0.205 57 K C 2.403 179.025 176.600 0.037 0.000 1.049 57 K CA 1.187 57.495 56.287 0.035 0.000 0.936 57 K CB -1.641 30.870 32.500 0.018 0.000 0.722 57 K HN 0.475 nan 8.250 nan 0.000 0.446 58 L N -0.519 120.734 121.223 0.050 0.000 2.044 58 L HA 0.179 4.518 4.340 -0.001 0.000 0.205 58 L C 2.572 179.447 176.870 0.008 0.000 1.075 58 L CA 2.466 57.329 54.840 0.039 0.000 0.747 58 L CB -1.420 40.680 42.059 0.067 0.000 0.903 58 L HN 0.375 nan 8.230 nan 0.000 0.435 59 M N -0.235 119.392 119.600 0.044 0.000 2.149 59 M HA -0.150 4.329 4.480 -0.001 0.000 0.261 59 M C 2.484 178.789 176.300 0.008 0.000 1.064 59 M CA 2.243 57.553 55.300 0.017 0.000 1.102 59 M CB -0.676 31.943 32.600 0.033 0.000 1.369 59 M HN 0.527 nan 8.290 nan 0.000 0.408 60 S N -0.099 115.613 115.700 0.019 0.000 2.368 60 S HA -0.114 4.355 4.470 -0.001 0.000 0.224 60 S C 1.839 176.447 174.600 0.013 0.000 1.029 60 S CA 1.555 59.765 58.200 0.017 0.000 0.988 60 S CB -0.364 62.848 63.200 0.021 0.000 0.838 60 S HN 0.627 nan 8.310 nan 0.000 0.462 61 N N 1.573 120.280 118.700 0.012 0.000 2.120 61 N HA 0.023 4.762 4.740 -0.001 0.000 0.188 61 N C 1.728 177.241 175.510 0.004 0.000 1.024 61 N CA 1.227 54.286 53.050 0.015 0.000 0.852 61 N CB -0.531 37.974 38.487 0.028 0.000 1.003 61 N HN 0.424 nan 8.380 nan 0.000 0.424 62 L N -0.082 121.124 121.223 -0.029 0.000 2.109 62 L HA -0.038 4.301 4.340 -0.001 0.000 0.207 62 L C 0.417 177.289 176.870 0.002 0.000 1.086 62 L CA 0.657 55.475 54.840 -0.038 0.000 0.760 62 L CB -0.503 41.479 42.059 -0.129 0.000 0.910 62 L HN 0.027 nan 8.230 nan 0.000 0.437 63 D N 0.300 120.704 120.400 0.008 0.000 2.551 63 D HA 0.011 4.650 4.640 -0.001 0.000 0.223 63 D C 1.370 177.684 176.300 0.024 0.000 1.144 63 D CA 0.026 54.040 54.000 0.024 0.000 1.025 63 D CB 0.525 41.339 40.800 0.023 0.000 1.085 63 D HN 0.106 nan 8.370 nan 0.000 0.506 64 S N 2.184 117.900 115.700 0.026 0.000 2.428 64 S HA -0.187 4.282 4.470 -0.001 0.000 0.230 64 S C 1.579 176.193 174.600 0.025 0.000 1.014 64 S CA 0.298 58.512 58.200 0.024 0.000 0.957 64 S CB -0.256 62.958 63.200 0.022 0.000 0.784 64 S HN 0.553 nan 8.310 nan 0.000 0.499 65 N N 1.527 120.244 118.700 0.029 0.000 2.336 65 N HA 0.016 4.755 4.740 -0.001 0.000 0.189 65 N C 0.146 175.672 175.510 0.028 0.000 1.113 65 N CA -0.007 53.060 53.050 0.029 0.000 0.858 65 N CB -0.677 37.830 38.487 0.035 0.000 0.970 65 N HN 0.389 nan 8.380 nan 0.000 0.471 66 R N 0.370 120.886 120.500 0.027 0.000 3.525 66 R HA -0.125 4.215 4.340 -0.001 0.000 0.276 66 R C -0.671 175.644 176.300 0.025 0.000 1.116 66 R CA 1.114 57.228 56.100 0.024 0.000 0.745 66 R CB -1.841 28.471 30.300 0.020 0.000 1.185 66 R HN 0.563 nan 8.270 nan 0.000 0.454 67 D N -0.486 119.933 120.400 0.031 0.000 2.358 67 D HA 0.005 4.644 4.640 -0.001 0.000 0.224 67 D C 0.489 176.806 176.300 0.030 0.000 1.123 67 D CA -0.248 53.771 54.000 0.032 0.000 0.833 67 D CB -0.152 40.672 40.800 0.041 0.000 0.946 67 D HN 0.461 nan 8.370 nan 0.000 0.505 68 N N -0.052 118.663 118.700 0.025 0.000 2.909 68 N HA -0.155 4.585 4.740 -0.001 0.000 0.242 68 N C -0.924 174.598 175.510 0.020 0.000 0.975 68 N CA 0.898 53.959 53.050 0.018 0.000 0.921 68 N CB -0.235 38.259 38.487 0.013 0.000 1.112 68 N HN 0.496 nan 8.380 nan 0.000 0.581 69 E N -0.384 119.837 120.200 0.034 0.000 2.429 69 E HA 0.450 4.800 4.350 -0.001 0.000 0.276 69 E C -0.905 175.739 176.600 0.073 0.000 0.953 69 E CA -0.797 55.630 56.400 0.045 0.000 0.787 69 E CB 2.432 32.163 29.700 0.052 0.000 1.307 69 E HN -0.071 nan 8.360 nan 0.000 0.458 70 V N 1.349 121.323 119.914 0.099 0.000 2.328 70 V HA 0.331 4.450 4.120 -0.001 0.000 0.278 70 V C 0.194 176.458 176.094 0.283 0.000 1.021 70 V CA -0.155 62.239 62.300 0.157 0.000 0.838 70 V CB 0.546 32.463 31.823 0.156 0.000 0.999 70 V HN 0.839 nan 8.190 nan 0.000 0.447 71 D N 2.660 123.206 120.400 0.244 0.000 2.411 71 D HA 0.403 5.042 4.640 -0.001 0.000 0.251 71 D C 0.794 177.181 176.300 0.146 0.000 1.201 71 D CA -0.435 53.743 54.000 0.296 0.000 0.996 71 D CB 0.601 41.516 40.800 0.192 0.000 1.101 71 D HN 0.462 nan 8.370 nan 0.000 0.504 72 F N -0.791 118.989 119.950 -0.284 0.000 2.161 72 F HA -0.109 4.417 4.527 -0.000 0.000 0.300 72 F C 2.663 178.321 175.800 -0.236 0.000 1.089 72 F CA 2.357 59.884 58.000 -0.788 0.000 1.282 72 F CB 0.042 38.591 39.000 -0.752 0.000 1.010 72 F HN 0.567 nan 8.300 nan 0.000 0.485 73 Q N 0.055 119.821 119.800 -0.057 0.000 2.050 73 Q HA -0.235 4.105 4.340 -0.001 0.000 0.202 73 Q C 2.070 178.013 176.000 -0.096 0.000 0.980 73 Q CA 2.051 57.813 55.803 -0.068 0.000 0.840 73 Q CB -0.139 28.613 28.738 0.025 0.000 0.898 73 Q HN 0.521 nan 8.270 nan 0.000 0.424 74 E N -0.734 119.454 120.200 -0.020 0.000 2.204 74 E HA -0.207 4.142 4.350 -0.001 0.000 0.194 74 E C 1.561 178.183 176.600 0.036 0.000 0.989 74 E CA 1.021 57.431 56.400 0.018 0.000 0.824 74 E CB -0.146 29.589 29.700 0.058 0.000 0.756 74 E HN 0.419 nan 8.360 nan 0.000 0.477 75 Y N 0.449 120.659 120.300 -0.149 0.000 2.200 75 Y HA -0.267 4.282 4.550 -0.001 0.000 0.290 75 Y C 2.096 177.868 175.900 -0.214 0.000 1.137 75 Y CA 1.209 59.235 58.100 -0.123 0.000 1.163 75 Y CB -0.460 37.846 38.460 -0.256 0.000 0.988 75 Y HN 0.042 nan 8.280 nan 0.000 0.518 76 C N -0.757 118.254 119.300 -0.482 0.000 2.432 76 C HA -0.166 4.294 4.460 -0.001 0.000 0.277 76 C C 2.810 177.622 174.990 -0.297 0.000 1.249 76 C CA 1.177 59.904 59.018 -0.485 0.000 1.725 76 C CB -1.262 26.231 27.740 -0.412 0.000 2.028 76 C HN 0.510 nan 8.230 nan 0.000 0.477 77 V N 0.726 120.537 119.914 -0.171 0.000 2.332 77 V HA -0.249 3.871 4.120 -0.001 0.000 0.248 77 V C 2.120 178.174 176.094 -0.065 0.000 1.055 77 V CA 2.439 64.685 62.300 -0.090 0.000 1.038 77 V CB -0.877 30.928 31.823 -0.031 0.000 0.651 77 V HN 0.544 nan 8.190 nan 0.000 0.450 78 F N 0.500 120.317 119.950 -0.222 0.000 2.102 78 F HA -0.172 4.354 4.527 -0.001 0.000 0.298 78 F C 2.043 177.655 175.800 -0.314 0.000 1.105 78 F CA 1.629 59.484 58.000 -0.242 0.000 1.239 78 F CB -0.503 38.359 39.000 -0.231 0.000 0.991 78 F HN 0.033 nan 8.300 nan 0.000 0.474 79 L N -0.723 120.097 121.223 -0.672 0.000 2.056 79 L HA -0.207 4.132 4.340 -0.001 0.000 0.207 79 L C 2.569 179.168 176.870 -0.453 0.000 1.078 79 L CA 1.395 55.796 54.840 -0.733 0.000 0.749 79 L CB -1.046 40.615 42.059 -0.664 0.000 0.901 79 L HN 0.100 nan 8.230 nan 0.000 0.433 80 S N -0.803 114.708 115.700 -0.314 0.000 2.370 80 S HA -0.260 4.209 4.470 -0.001 0.000 0.226 80 S C 2.155 176.654 174.600 -0.168 0.000 1.033 80 S CA 1.535 59.617 58.200 -0.197 0.000 1.011 80 S CB -0.558 62.558 63.200 -0.139 0.000 0.852 80 S HN 0.546 nan 8.310 nan 0.000 0.457 81 C N 1.571 120.766 119.300 -0.175 0.000 2.413 81 C HA -0.080 4.379 4.460 -0.001 0.000 0.276 81 C C 2.396 177.307 174.990 -0.133 0.000 1.236 81 C CA 0.656 59.610 59.018 -0.107 0.000 1.735 81 C CB -1.484 26.232 27.740 -0.040 0.000 2.031 81 C HN 0.593 nan 8.230 nan 0.000 0.474 82 I N 1.271 121.665 120.570 -0.292 0.000 2.179 82 I HA -0.178 3.991 4.170 -0.001 0.000 0.242 82 I C 2.879 178.915 176.117 -0.135 0.000 1.088 82 I CA 1.662 62.810 61.300 -0.253 0.000 1.357 82 I CB -0.709 37.006 38.000 -0.476 0.000 1.051 82 I HN 0.409 nan 8.210 nan 0.000 0.409 83 A N 0.359 123.084 122.820 -0.158 0.000 1.892 83 A HA -0.299 4.021 4.320 -0.001 0.000 0.218 83 A C 2.253 179.819 177.584 -0.030 0.000 1.188 83 A CA 2.007 53.993 52.037 -0.085 0.000 0.631 83 A CB -0.635 18.304 19.000 -0.101 0.000 0.822 83 A HN 0.311 nan 8.150 nan 0.000 0.447 84 M N -1.111 118.466 119.600 -0.038 0.000 2.082 84 M HA -0.180 4.299 4.480 -0.001 0.000 0.258 84 M C 2.133 178.453 176.300 0.033 0.000 1.069 84 M CA 1.666 56.964 55.300 -0.003 0.000 1.102 84 M CB -0.642 31.954 32.600 -0.007 0.000 1.336 84 M HN 0.351 nan 8.290 nan 0.000 0.404 85 M N -1.137 118.488 119.600 0.042 0.000 2.065 85 M HA -0.230 4.249 4.480 -0.001 0.000 0.259 85 M C 2.448 178.813 176.300 0.109 0.000 1.069 85 M CA 1.604 56.960 55.300 0.094 0.000 1.110 85 M CB -1.950 30.715 32.600 0.109 0.000 1.328 85 M HN 0.336 nan 8.290 nan 0.000 0.405 86 C N 0.556 119.906 119.300 0.083 0.000 2.413 86 C HA -0.173 4.287 4.460 -0.001 0.000 0.276 86 C C 2.583 177.681 174.990 0.180 0.000 1.248 86 C CA 1.361 60.440 59.018 0.101 0.000 1.742 86 C CB -1.638 26.148 27.740 0.077 0.000 2.017 86 C HN 0.640 nan 8.230 nan 0.000 0.481 87 N N 1.280 120.079 118.700 0.165 0.000 2.149 87 N HA -0.139 4.601 4.740 -0.001 0.000 0.188 87 N C 1.702 177.274 175.510 0.104 0.000 1.019 87 N CA 1.804 54.975 53.050 0.201 0.000 0.857 87 N CB -0.210 38.327 38.487 0.083 0.000 0.997 87 N HN 0.532 nan 8.380 nan 0.000 0.426 88 E N -0.487 119.704 120.200 -0.015 0.000 2.171 88 E HA -0.207 4.142 4.350 -0.001 0.000 0.197 88 E C 1.686 177.844 176.600 -0.738 0.000 0.997 88 E CA 1.140 57.394 56.400 -0.243 0.000 0.810 88 E CB -0.916 28.728 29.700 -0.094 0.000 0.738 88 E HN 0.688 nan 8.360 nan 0.000 0.467 89 F N -0.034 119.487 119.950 -0.715 0.000 2.126 89 F HA -0.136 4.391 4.527 -0.001 0.000 0.299 89 F C 1.886 177.334 175.800 -0.587 0.000 1.096 89 F CA 1.628 59.138 58.000 -0.817 0.000 1.255 89 F CB -0.250 38.505 39.000 -0.409 0.000 0.997 89 F HN 0.122 nan 8.300 nan 0.000 0.479 90 F N 1.116 121.034 119.950 -0.054 0.000 2.206 90 F HA -0.099 4.427 4.527 -0.001 0.000 0.298 90 F C 2.336 178.014 175.800 -0.203 0.000 1.090 90 F CA 1.423 59.387 58.000 -0.061 0.000 1.323 90 F CB -0.547 38.491 39.000 0.063 0.000 1.028 90 F HN -0.001 nan 8.300 nan 0.000 0.492 91 E N -0.256 119.905 120.200 -0.065 0.000 2.268 91 E HA -0.024 4.325 4.350 -0.001 0.000 0.195 91 E C 1.560 178.052 176.600 -0.179 0.000 0.995 91 E CA 0.819 57.156 56.400 -0.104 0.000 0.836 91 E CB -0.322 29.321 29.700 -0.094 0.000 0.763 91 E HN 0.474 nan 8.360 nan 0.000 0.491 92 G N 0.862 109.453 108.800 -0.348 0.000 2.167 92 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.194 92 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.194 92 G C 0.107 174.929 174.900 -0.130 0.000 1.027 92 G CA -0.316 44.610 45.100 -0.289 0.000 0.717 92 G HN 0.129 nan 8.290 nan 0.000 0.501 93 F N 0.000 119.885 119.950 -0.109 0.000 2.286 93 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 93 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 93 F CB 0.000 38.956 39.000 -0.074 0.000 1.145 93 F HN 0.000 nan 8.300 nan 0.000 0.574