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 3m8j_1_A DATA FIRST_RESID 10 DATA SEQUENCE GGDAFLLKLR ESALSSGSMS EEQFFLLIGI SSIHSDRVIL AMKDYLVSGH DATA SEQUENCE SRKDVCEKYQ MNNGYFSTTL GRLTRLNVLV ARLAPYYTDS 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 10 G C 0.000 174.937 174.900 0.061 0.000 0.946 10 G CA 0.000 45.119 45.100 0.031 0.000 0.502 11 G N 0.841 109.660 108.800 0.033 0.000 2.442 11 G HA2 -0.209 3.752 3.960 0.001 0.000 0.219 11 G HA3 -0.209 3.752 3.960 0.001 0.000 0.219 11 G C 1.170 176.159 174.900 0.147 0.000 1.141 11 G CA 1.735 46.877 45.100 0.071 0.000 0.763 11 G HN 0.464 nan 8.290 nan 0.000 0.554 12 D N 0.387 120.843 120.400 0.093 0.000 2.097 12 D HA 0.059 4.699 4.640 0.001 0.000 0.197 12 D C 2.744 179.097 176.300 0.089 0.000 0.984 12 D CA 1.404 55.453 54.000 0.082 0.000 0.826 12 D CB -0.283 40.547 40.800 0.050 0.000 0.973 12 D HN 0.233 nan 8.370 nan 0.000 0.460 13 A N -0.341 122.533 122.820 0.090 0.000 1.933 13 A HA -0.133 4.188 4.320 0.001 0.000 0.218 13 A C 2.119 179.766 177.584 0.106 0.000 1.175 13 A CA 1.218 53.303 52.037 0.080 0.000 0.628 13 A CB -1.189 17.853 19.000 0.070 0.000 0.814 13 A HN 0.468 nan 8.150 nan 0.000 0.444 14 F N 0.655 120.608 119.950 0.005 0.000 2.095 14 F HA -0.194 4.334 4.527 0.001 0.000 0.298 14 F C 1.857 177.660 175.800 0.004 0.000 1.104 14 F CA 1.947 59.949 58.000 0.004 0.000 1.232 14 F CB -0.293 38.708 39.000 0.002 0.000 0.987 14 F HN 0.157 nan 8.300 nan 0.000 0.475 15 L N -0.187 121.066 121.223 0.050 0.000 2.046 15 L HA -0.237 4.104 4.340 0.001 0.000 0.208 15 L C 2.503 179.319 176.870 -0.089 0.000 1.077 15 L CA 1.179 55.984 54.840 -0.058 0.000 0.747 15 L CB -0.797 41.295 42.059 0.055 0.000 0.896 15 L HN 0.230 nan 8.230 nan 0.000 0.432 16 L N -0.196 121.004 121.223 -0.038 0.000 2.042 16 L HA -0.234 4.106 4.340 0.001 0.000 0.210 16 L C 2.690 179.521 176.870 -0.066 0.000 1.076 16 L CA 1.141 55.959 54.840 -0.035 0.000 0.749 16 L CB -0.495 41.561 42.059 -0.006 0.000 0.893 16 L HN 0.207 nan 8.230 nan 0.000 0.432 17 K N 0.907 121.251 120.400 -0.094 0.000 2.057 17 K HA -0.138 4.182 4.320 0.001 0.000 0.207 17 K C 1.961 178.465 176.600 -0.160 0.000 1.049 17 K CA 1.505 57.726 56.287 -0.110 0.000 0.931 17 K CB -0.415 32.021 32.500 -0.107 0.000 0.714 17 K HN 0.169 nan 8.250 nan 0.000 0.440 18 L N 0.261 121.324 121.223 -0.267 0.000 2.083 18 L HA -0.140 4.200 4.340 0.001 0.000 0.209 18 L C 2.799 179.591 176.870 -0.132 0.000 1.083 18 L CA 1.540 56.228 54.840 -0.254 0.000 0.752 18 L CB -0.441 41.400 42.059 -0.363 0.000 0.899 18 L HN 0.279 nan 8.230 nan 0.000 0.433 19 R N 0.531 120.972 120.500 -0.098 0.000 2.073 19 R HA -0.195 4.146 4.340 0.001 0.000 0.234 19 R C 2.116 178.396 176.300 -0.034 0.000 1.134 19 R CA 1.772 57.843 56.100 -0.048 0.000 0.952 19 R CB -0.090 30.192 30.300 -0.030 0.000 0.850 19 R HN 0.429 nan 8.270 nan 0.000 0.433 20 E N -0.483 119.693 120.200 -0.040 0.000 2.110 20 E HA -0.105 4.245 4.350 0.001 0.000 0.193 20 E C 1.588 178.173 176.600 -0.024 0.000 0.988 20 E CA 1.396 57.780 56.400 -0.026 0.000 0.804 20 E CB 0.086 29.770 29.700 -0.027 0.000 0.745 20 E HN 0.220 nan 8.360 nan 0.000 0.458 21 S N 0.237 115.913 115.700 -0.040 0.000 2.575 21 S HA 0.216 4.687 4.470 0.001 0.000 0.215 21 S C 0.419 175.005 174.600 -0.023 0.000 0.966 21 S CA -0.191 57.988 58.200 -0.034 0.000 0.911 21 S CB 0.453 63.622 63.200 -0.052 0.000 0.780 21 S HN 0.270 nan 8.310 nan 0.000 0.514 22 A N 1.783 124.593 122.820 -0.016 0.000 2.540 22 A HA 0.294 4.615 4.320 0.001 0.000 0.239 22 A C 0.225 177.830 177.584 0.034 0.000 1.061 22 A CA 0.031 52.070 52.037 0.003 0.000 0.758 22 A CB -0.159 18.854 19.000 0.022 0.000 0.991 22 A HN 0.490 nan 8.150 nan 0.000 0.502 23 L N 2.517 123.769 121.223 0.048 0.000 2.426 23 L HA 0.162 4.503 4.340 0.001 0.000 0.271 23 L C 0.872 177.828 176.870 0.144 0.000 1.169 23 L CA -0.044 54.843 54.840 0.078 0.000 0.836 23 L CB 0.707 42.817 42.059 0.084 0.000 1.112 23 L HN 0.715 nan 8.230 nan 0.000 0.465 24 S N 0.955 116.701 115.700 0.077 0.000 2.646 24 S HA 0.179 4.650 4.470 0.001 0.000 0.276 24 S C 0.021 174.533 174.600 -0.147 0.000 1.222 24 S CA -0.602 57.612 58.200 0.024 0.000 1.014 24 S CB 1.681 64.870 63.200 -0.018 0.000 0.991 24 S HN 0.679 nan 8.310 nan 0.000 0.533 25 S N 1.061 116.499 115.700 -0.437 0.000 2.549 25 S HA 0.397 4.868 4.470 0.001 0.000 0.286 25 S C 1.191 175.583 174.600 -0.346 0.000 1.314 25 S CA 0.506 58.240 58.200 -0.777 0.000 1.062 25 S CB -0.438 62.244 63.200 -0.864 0.000 0.865 25 S HN 1.449 nan 8.310 nan 0.000 0.498 26 G N 3.054 111.685 108.800 -0.281 0.000 2.246 26 G HA2 -0.250 3.710 3.960 0.001 0.000 0.273 26 G HA3 -0.250 3.710 3.960 0.001 0.000 0.273 26 G C 0.534 175.366 174.900 -0.113 0.000 1.055 26 G CA 0.646 45.645 45.100 -0.169 0.000 0.851 26 G HN 1.489 nan 8.290 nan 0.000 0.500 27 S N -1.487 114.156 115.700 -0.095 0.000 2.523 27 S HA 0.569 5.039 4.470 0.001 0.000 0.217 27 S C 0.892 175.478 174.600 -0.023 0.000 0.996 27 S CA 0.756 58.926 58.200 -0.050 0.000 0.921 27 S CB -0.003 63.177 63.200 -0.034 0.000 0.829 27 S HN 1.361 nan 8.310 nan 0.000 0.495 28 M N 0.585 120.173 119.600 -0.020 0.000 2.575 28 M HA 0.687 5.167 4.480 0.001 0.000 0.284 28 M C -0.532 175.773 176.300 0.008 0.000 1.253 28 M CA -0.887 54.419 55.300 0.010 0.000 0.861 28 M CB 1.826 34.454 32.600 0.048 0.000 1.733 28 M HN 0.029 nan 8.290 nan 0.000 0.462 29 S N -0.307 115.410 115.700 0.029 0.000 2.600 29 S HA 0.128 4.599 4.470 0.001 0.000 0.265 29 S C 0.692 175.341 174.600 0.080 0.000 1.325 29 S CA 0.187 58.411 58.200 0.040 0.000 1.002 29 S CB 1.234 64.462 63.200 0.046 0.000 0.921 29 S HN 0.975 nan 8.310 nan 0.000 0.554 30 E N 0.518 120.774 120.200 0.094 0.000 2.085 30 E HA -0.246 4.104 4.350 0.001 0.000 0.194 30 E C 1.945 178.714 176.600 0.282 0.000 0.994 30 E CA 1.526 58.035 56.400 0.181 0.000 0.801 30 E CB -0.181 29.649 29.700 0.216 0.000 0.743 30 E HN 0.886 nan 8.360 nan 0.000 0.453 31 E N 0.367 120.685 120.200 0.198 0.000 2.051 31 E HA -0.292 4.059 4.350 0.001 0.000 0.192 31 E C 2.200 178.886 176.600 0.143 0.000 0.991 31 E CA 1.389 57.897 56.400 0.179 0.000 0.799 31 E CB -0.096 29.667 29.700 0.104 0.000 0.748 31 E HN 0.289 nan 8.360 nan 0.000 0.449 32 Q N -0.351 119.511 119.800 0.103 0.000 2.096 32 Q HA -0.220 4.120 4.340 0.001 0.000 0.204 32 Q C 2.084 178.113 176.000 0.048 0.000 0.982 32 Q CA 1.819 57.658 55.803 0.061 0.000 0.850 32 Q CB -0.315 28.451 28.738 0.047 0.000 0.901 32 Q HN 0.380 nan 8.270 nan 0.000 0.422 33 F N 0.192 120.102 119.950 -0.067 0.000 2.069 33 F HA -0.233 4.294 4.527 0.000 0.000 0.298 33 F C 1.526 177.216 175.800 -0.183 0.000 1.113 33 F CA 1.562 59.458 58.000 -0.173 0.000 1.214 33 F CB -0.444 38.377 39.000 -0.297 0.000 0.978 33 F HN 0.097 nan 8.300 nan 0.000 0.474 34 F N 0.412 120.303 119.950 -0.099 0.000 2.293 34 F HA -0.084 4.444 4.527 0.003 0.000 0.300 34 F C 2.125 177.805 175.800 -0.199 0.000 1.086 34 F CA 0.991 58.868 58.000 -0.204 0.000 1.375 34 F CB -0.834 38.171 39.000 0.008 0.000 1.045 34 F HN -0.019 nan 8.300 nan 0.000 0.516 35 L N -0.828 120.412 121.223 0.029 0.000 2.046 35 L HA -0.233 4.107 4.340 0.001 0.000 0.208 35 L C 2.348 179.158 176.870 -0.099 0.000 1.077 35 L CA 1.145 55.970 54.840 -0.025 0.000 0.747 35 L CB -0.773 41.276 42.059 -0.018 0.000 0.896 35 L HN 0.136 nan 8.230 nan 0.000 0.432 36 L N -0.696 120.426 121.223 -0.168 0.000 2.046 36 L HA -0.230 4.111 4.340 0.001 0.000 0.208 36 L C 2.570 179.289 176.870 -0.251 0.000 1.077 36 L CA 0.883 55.606 54.840 -0.194 0.000 0.747 36 L CB -0.445 41.496 42.059 -0.196 0.000 0.896 36 L HN 0.218 nan 8.230 nan 0.000 0.432 37 I N 0.345 120.668 120.570 -0.413 0.000 2.208 37 I HA -0.229 3.941 4.170 0.001 0.000 0.245 37 I C 2.658 178.684 176.117 -0.151 0.000 1.097 37 I CA 1.824 62.918 61.300 -0.344 0.000 1.363 37 I CB -1.856 35.877 38.000 -0.445 0.000 1.051 37 I HN 0.281 nan 8.210 nan 0.000 0.413 38 G N 1.043 109.788 108.800 -0.091 0.000 2.440 38 G HA2 -0.224 3.737 3.960 0.001 0.000 0.218 38 G HA3 -0.224 3.737 3.960 0.001 0.000 0.218 38 G C 1.795 176.666 174.900 -0.048 0.000 1.154 38 G CA 0.592 45.669 45.100 -0.039 0.000 0.767 38 G HN 0.385 nan 8.290 nan 0.000 0.552 39 I N 1.513 122.043 120.570 -0.067 0.000 2.546 39 I HA -0.022 4.149 4.170 0.001 0.000 0.255 39 I C 2.030 178.109 176.117 -0.062 0.000 1.163 39 I CA 0.390 61.657 61.300 -0.056 0.000 1.457 39 I CB -0.213 37.752 38.000 -0.059 0.000 1.092 39 I HN 0.242 nan 8.210 nan 0.000 0.434 40 S N -0.222 115.422 115.700 -0.092 0.000 2.608 40 S HA 0.114 4.585 4.470 0.001 0.000 0.261 40 S C 0.853 175.379 174.600 -0.124 0.000 1.314 40 S CA -0.448 57.688 58.200 -0.107 0.000 0.992 40 S CB 1.309 64.424 63.200 -0.141 0.000 0.935 40 S HN 0.122 nan 8.310 nan 0.000 0.564 41 S N 0.514 116.112 115.700 -0.169 0.000 2.622 41 S HA 0.305 4.776 4.470 0.001 0.000 0.236 41 S C 0.164 174.382 174.600 -0.637 0.000 0.956 41 S CA -0.481 57.528 58.200 -0.317 0.000 0.971 41 S CB -0.777 62.315 63.200 -0.180 0.000 0.782 41 S HN 0.591 nan 8.310 nan 0.000 0.468 42 I N 2.534 122.875 120.570 -0.381 0.000 2.517 42 I HA 0.079 4.250 4.170 0.001 0.000 0.285 42 I C 1.243 177.193 176.117 -0.279 0.000 1.106 42 I CA 0.053 61.176 61.300 -0.296 0.000 1.402 42 I CB 0.488 38.393 38.000 -0.158 0.000 1.399 42 I HN 0.277 nan 8.210 nan 0.000 0.535 43 H N 2.680 121.768 119.070 0.029 0.000 2.615 43 H HA 0.100 4.657 4.556 0.001 0.000 0.275 43 H C 1.121 176.473 175.328 0.041 0.000 0.981 43 H CA 0.116 56.183 56.048 0.033 0.000 1.252 43 H CB 0.361 30.144 29.762 0.035 0.000 1.447 43 H HN 0.510 nan 8.280 nan 0.000 0.498 44 S N 2.064 117.855 115.700 0.152 0.000 2.498 44 S HA -0.027 4.444 4.470 0.001 0.000 0.281 44 S C 0.831 175.469 174.600 0.064 0.000 1.265 44 S CA -0.634 57.635 58.200 0.116 0.000 1.071 44 S CB 0.466 63.745 63.200 0.132 0.000 0.894 44 S HN 0.125 nan 8.310 nan 0.000 0.491 45 D N 4.999 125.443 120.400 0.073 0.000 2.123 45 D HA -0.185 4.455 4.640 0.001 0.000 0.196 45 D C 2.117 178.428 176.300 0.019 0.000 0.992 45 D CA 1.485 55.522 54.000 0.062 0.000 0.833 45 D CB -0.209 40.635 40.800 0.073 0.000 0.954 45 D HN 0.862 nan 8.370 nan 0.000 0.455 46 R N 1.049 121.564 120.500 0.026 0.000 2.092 46 R HA -0.059 4.282 4.340 0.001 0.000 0.231 46 R C 2.032 178.206 176.300 -0.211 0.000 1.119 46 R CA 0.980 57.072 56.100 -0.013 0.000 0.970 46 R CB -0.663 29.719 30.300 0.136 0.000 0.864 46 R HN 0.028 nan 8.270 nan 0.000 0.440 47 V N 1.758 121.577 119.914 -0.158 0.000 2.358 47 V HA -0.199 3.922 4.120 0.001 0.000 0.246 47 V C 2.474 178.448 176.094 -0.201 0.000 1.047 47 V CA 1.710 63.856 62.300 -0.257 0.000 1.035 47 V CB -0.359 31.278 31.823 -0.309 0.000 0.658 47 V HN 0.276 nan 8.190 nan 0.000 0.452 48 I N -0.382 120.132 120.570 -0.093 0.000 2.226 48 I HA -0.263 3.908 4.170 0.001 0.000 0.245 48 I C 2.296 178.401 176.117 -0.021 0.000 1.100 48 I CA 1.608 62.926 61.300 0.029 0.000 1.374 48 I CB -0.323 37.746 38.000 0.116 0.000 1.057 48 I HN 0.247 nan 8.210 nan 0.000 0.413 49 L N 0.330 121.437 121.223 -0.194 0.000 2.083 49 L HA -0.194 4.146 4.340 0.001 0.000 0.209 49 L C 2.839 179.293 176.870 -0.693 0.000 1.083 49 L CA 1.259 55.874 54.840 -0.374 0.000 0.752 49 L CB -0.791 41.047 42.059 -0.368 0.000 0.899 49 L HN 0.247 nan 8.230 nan 0.000 0.433 50 A N -0.262 121.995 122.820 -0.939 0.000 1.902 50 A HA -0.201 4.120 4.320 0.001 0.000 0.217 50 A C 2.319 179.807 177.584 -0.160 0.000 1.181 50 A CA 1.514 53.197 52.037 -0.589 0.000 0.623 50 A CB -0.345 18.460 19.000 -0.323 0.000 0.818 50 A HN 0.269 nan 8.150 nan 0.000 0.443 51 M N -0.568 118.944 119.600 -0.146 0.000 2.229 51 M HA -0.079 4.402 4.480 0.001 0.000 0.264 51 M C 2.058 178.188 176.300 -0.283 0.000 1.063 51 M CA 1.657 56.938 55.300 -0.032 0.000 1.114 51 M CB -1.032 31.642 32.600 0.124 0.000 1.387 51 M HN 0.547 nan 8.290 nan 0.000 0.420 52 K N 0.510 120.522 120.400 -0.647 0.000 2.026 52 K HA -0.187 4.134 4.320 0.001 0.000 0.208 52 K C 1.421 177.734 176.600 -0.478 0.000 1.048 52 K CA 1.607 57.191 56.287 -1.172 0.000 0.929 52 K CB 0.071 32.037 32.500 -0.891 0.000 0.713 52 K HN 0.113 nan 8.250 nan 0.000 0.439 53 D N -0.552 119.736 120.400 -0.186 0.000 2.144 53 D HA -0.174 4.466 4.640 0.001 0.000 0.199 53 D C 1.592 177.994 176.300 0.170 0.000 0.984 53 D CA 0.989 55.042 54.000 0.088 0.000 0.834 53 D CB -0.155 40.734 40.800 0.149 0.000 0.955 53 D HN 0.282 nan 8.370 nan 0.000 0.465 54 Y N 0.754 121.062 120.300 0.014 0.000 2.130 54 Y HA -0.023 4.528 4.550 0.001 0.000 0.287 54 Y C 2.143 178.033 175.900 -0.016 0.000 1.124 54 Y CA 1.273 59.417 58.100 0.073 0.000 1.118 54 Y CB -0.269 38.307 38.460 0.194 0.000 0.994 54 Y HN -0.119 nan 8.280 nan 0.000 0.497 55 L N -1.313 119.911 121.223 0.001 0.000 2.156 55 L HA -0.121 4.220 4.340 0.001 0.000 0.208 55 L C 1.977 178.742 176.870 -0.174 0.000 1.095 55 L CA 0.735 55.522 54.840 -0.088 0.000 0.770 55 L CB -0.369 41.715 42.059 0.042 0.000 0.914 55 L HN 0.147 nan 8.230 nan 0.000 0.439 56 V N -2.226 117.529 119.914 -0.265 0.000 2.521 56 V HA -0.025 4.096 4.120 0.001 0.000 0.239 56 V C 2.114 178.119 176.094 -0.149 0.000 1.053 56 V CA 1.264 63.437 62.300 -0.211 0.000 1.073 56 V CB 0.442 32.089 31.823 -0.294 0.000 0.746 56 V HN 0.218 nan 8.190 nan 0.000 0.476 57 S N -0.272 115.352 115.700 -0.127 0.000 2.528 57 S HA 0.273 4.744 4.470 0.001 0.000 0.219 57 S C 1.573 176.082 174.600 -0.153 0.000 0.985 57 S CA 0.811 58.956 58.200 -0.091 0.000 0.914 57 S CB 0.528 63.739 63.200 0.018 0.000 0.776 57 S HN 0.924 nan 8.310 nan 0.000 0.526 58 G N 1.649 110.357 108.800 -0.153 0.000 2.143 58 G HA2 -0.227 3.733 3.960 0.001 0.000 0.249 58 G HA3 -0.227 3.733 3.960 0.001 0.000 0.249 58 G C -0.027 174.772 174.900 -0.169 0.000 0.981 58 G CA -0.169 44.812 45.100 -0.197 0.000 0.665 58 G HN 0.540 nan 8.290 nan 0.000 0.528 59 H N 1.214 120.252 119.070 -0.055 0.000 2.852 59 H HA 0.342 4.899 4.556 0.001 0.000 0.362 59 H C 1.477 176.837 175.328 0.054 0.000 1.122 59 H CA 1.060 57.117 56.048 0.014 0.000 1.419 59 H CB 0.961 30.768 29.762 0.076 0.000 1.401 59 H HN 0.586 nan 8.280 nan 0.000 0.609 60 S N 1.861 117.683 115.700 0.204 0.000 2.614 60 S HA 0.079 4.549 4.470 0.001 0.000 0.265 60 S C 1.497 176.200 174.600 0.172 0.000 1.303 60 S CA -0.714 57.584 58.200 0.163 0.000 1.000 60 S CB 1.657 64.900 63.200 0.071 0.000 0.935 60 S HN 0.762 nan 8.310 nan 0.000 0.551 61 R N 1.282 121.815 120.500 0.055 0.000 2.096 61 R HA -0.145 4.196 4.340 0.001 0.000 0.240 61 R C 2.066 178.144 176.300 -0.369 0.000 1.139 61 R CA 1.827 57.626 56.100 -0.502 0.000 0.952 61 R CB -0.427 29.431 30.300 -0.736 0.000 0.854 61 R HN 0.778 nan 8.270 nan 0.000 0.436 62 K N -0.012 120.277 120.400 -0.185 0.000 2.063 62 K HA -0.167 4.154 4.320 0.001 0.000 0.208 62 K C 1.761 178.314 176.600 -0.079 0.000 1.048 62 K CA 1.905 58.120 56.287 -0.121 0.000 0.928 62 K CB -0.150 32.310 32.500 -0.066 0.000 0.713 62 K HN 0.259 nan 8.250 nan 0.000 0.442 63 D N 0.037 120.420 120.400 -0.028 0.000 2.097 63 D HA -0.152 4.489 4.640 0.001 0.000 0.195 63 D C 1.910 178.177 176.300 -0.055 0.000 0.989 63 D CA 1.489 55.480 54.000 -0.015 0.000 0.827 63 D CB -0.255 40.600 40.800 0.091 0.000 0.966 63 D HN 0.163 nan 8.370 nan 0.000 0.456 64 V N -1.099 118.812 119.914 -0.004 0.000 2.548 64 V HA -0.168 3.953 4.120 0.001 0.000 0.249 64 V C 2.396 178.562 176.094 0.120 0.000 1.055 64 V CA 1.159 63.528 62.300 0.116 0.000 1.065 64 V CB -0.988 30.973 31.823 0.229 0.000 0.681 64 V HN 0.168 nan 8.190 nan 0.000 0.462 65 C N 0.551 119.841 119.300 -0.016 0.000 2.435 65 C HA -0.050 4.411 4.460 0.001 0.000 0.279 65 C C 2.779 177.771 174.990 0.003 0.000 1.321 65 C CA 1.403 60.423 59.018 0.004 0.000 1.752 65 C CB -1.063 26.631 27.740 -0.077 0.000 1.959 65 C HN 0.676 nan 8.230 nan 0.000 0.500 66 E N 0.625 120.800 120.200 -0.043 0.000 2.046 66 E HA -0.207 4.144 4.350 0.001 0.000 0.190 66 E C 2.181 178.714 176.600 -0.113 0.000 0.982 66 E CA 0.917 57.281 56.400 -0.062 0.000 0.800 66 E CB -0.174 29.485 29.700 -0.068 0.000 0.756 66 E HN 0.568 nan 8.360 nan 0.000 0.449 67 K N 0.085 120.362 120.400 -0.204 0.000 2.097 67 K HA -0.137 4.183 4.320 0.001 0.000 0.205 67 K C 0.782 177.052 176.600 -0.549 0.000 1.050 67 K CA 1.222 57.234 56.287 -0.458 0.000 0.938 67 K CB 0.096 32.167 32.500 -0.714 0.000 0.718 67 K HN 0.116 nan 8.250 nan 0.000 0.442 68 Y N 0.657 120.937 120.300 -0.033 0.000 2.636 68 Y HA 0.202 4.753 4.550 0.000 0.000 0.260 68 Y C -0.605 175.299 175.900 0.006 0.000 1.177 68 Y CA -0.591 57.500 58.100 -0.015 0.000 1.209 68 Y CB 0.561 39.005 38.460 -0.026 0.000 1.166 68 Y HN 0.060 nan 8.280 nan 0.000 0.531 69 Q N -0.398 119.455 119.800 0.089 0.000 2.452 69 Q HA -0.218 4.123 4.340 0.001 0.000 0.318 69 Q C -0.832 175.250 176.000 0.136 0.000 1.386 69 Q CA 1.048 56.903 55.803 0.088 0.000 0.872 69 Q CB -1.837 26.950 28.738 0.081 0.000 1.151 69 Q HN 0.526 nan 8.270 nan 0.000 0.417 70 M N 1.030 120.711 119.600 0.136 0.000 2.383 70 M HA 0.420 4.901 4.480 0.001 0.000 0.325 70 M C 0.400 176.798 176.300 0.163 0.000 1.092 70 M CA -1.014 54.399 55.300 0.188 0.000 0.961 70 M CB 1.500 34.173 32.600 0.122 0.000 1.672 70 M HN 0.340 nan 8.290 nan 0.000 0.438 71 N N 1.446 120.267 118.700 0.201 0.000 2.379 71 N HA 0.188 4.928 4.740 0.001 0.000 0.260 71 N C 0.114 175.722 175.510 0.162 0.000 1.254 71 N CA -0.431 52.702 53.050 0.138 0.000 0.958 71 N CB 0.317 38.867 38.487 0.105 0.000 1.208 71 N HN 0.530 nan 8.380 nan 0.000 0.532 72 N N -0.777 117.988 118.700 0.109 0.000 2.166 72 N HA -0.090 4.650 4.740 0.001 0.000 0.186 72 N C 1.537 177.148 175.510 0.168 0.000 1.019 72 N CA 1.477 54.598 53.050 0.119 0.000 0.856 72 N CB -0.620 37.905 38.487 0.064 0.000 0.993 72 N HN 0.818 nan 8.380 nan 0.000 0.426 73 G N 0.065 108.948 108.800 0.138 0.000 2.422 73 G HA2 -0.260 3.701 3.960 0.001 0.000 0.218 73 G HA3 -0.260 3.701 3.960 0.001 0.000 0.218 73 G C 1.437 176.452 174.900 0.191 0.000 1.146 73 G CA 0.332 45.508 45.100 0.127 0.000 0.769 73 G HN 0.272 nan 8.290 nan 0.000 0.547 74 Y N 0.584 120.923 120.300 0.064 0.000 2.200 74 Y HA -0.031 4.519 4.550 0.001 0.000 0.290 74 Y C 2.309 178.236 175.900 0.045 0.000 1.137 74 Y CA 0.576 58.705 58.100 0.049 0.000 1.163 74 Y CB -0.893 37.602 38.460 0.058 0.000 0.988 74 Y HN 0.235 nan 8.280 nan 0.000 0.518 75 F N 0.139 120.128 119.950 0.065 0.000 2.102 75 F HA -0.224 4.304 4.527 0.001 0.000 0.298 75 F C 2.479 178.240 175.800 -0.065 0.000 1.105 75 F CA 2.175 60.130 58.000 -0.075 0.000 1.239 75 F CB -0.518 38.420 39.000 -0.103 0.000 0.991 75 F HN -0.099 nan 8.300 nan 0.000 0.474 76 S N -0.520 115.256 115.700 0.126 0.000 2.368 76 S HA -0.179 4.291 4.470 0.001 0.000 0.225 76 S C 1.939 176.499 174.600 -0.067 0.000 1.030 76 S CA 1.708 59.926 58.200 0.029 0.000 0.999 76 S CB -0.664 62.604 63.200 0.115 0.000 0.844 76 S HN 0.469 nan 8.310 nan 0.000 0.459 77 T N 1.996 116.551 114.554 0.002 0.000 2.746 77 T HA -0.088 4.263 4.350 0.001 0.000 0.267 77 T C 2.056 176.729 174.700 -0.045 0.000 1.039 77 T CA 1.732 63.841 62.100 0.014 0.000 1.142 77 T CB -0.634 68.283 68.868 0.082 0.000 0.866 77 T HN 0.437 nan 8.240 nan 0.000 0.444 78 T N 2.320 116.812 114.554 -0.104 0.000 2.777 78 T HA -0.014 4.336 4.350 0.001 0.000 0.266 78 T C 1.876 176.419 174.700 -0.261 0.000 1.040 78 T CA 0.738 62.730 62.100 -0.179 0.000 1.141 78 T CB -0.455 68.249 68.868 -0.272 0.000 0.868 78 T HN 0.100 nan 8.240 nan 0.000 0.444 79 L N 1.570 122.532 121.223 -0.435 0.000 2.083 79 L HA 0.091 4.432 4.340 0.001 0.000 0.209 79 L C 2.525 179.282 176.870 -0.188 0.000 1.083 79 L CA 1.870 56.480 54.840 -0.384 0.000 0.752 79 L CB -1.177 40.538 42.059 -0.574 0.000 0.899 79 L HN 0.298 nan 8.230 nan 0.000 0.433 80 G N -0.921 107.792 108.800 -0.144 0.000 2.418 80 G HA2 -0.258 3.702 3.960 0.001 0.000 0.217 80 G HA3 -0.258 3.702 3.960 0.001 0.000 0.217 80 G C 1.739 176.609 174.900 -0.050 0.000 1.158 80 G CA 0.766 45.816 45.100 -0.084 0.000 0.771 80 G HN 0.398 nan 8.290 nan 0.000 0.545 81 R N -0.258 120.217 120.500 -0.041 0.000 2.081 81 R HA 0.075 4.415 4.340 0.001 0.000 0.235 81 R C 2.580 178.855 176.300 -0.042 0.000 1.131 81 R CA 0.969 57.057 56.100 -0.019 0.000 0.960 81 R CB -0.429 29.851 30.300 -0.033 0.000 0.856 81 R HN 0.327 nan 8.270 nan 0.000 0.436 82 L N -0.288 120.891 121.223 -0.074 0.000 2.109 82 L HA -0.098 4.242 4.340 0.001 0.000 0.207 82 L C 2.256 179.097 176.870 -0.048 0.000 1.086 82 L CA 1.105 55.903 54.840 -0.070 0.000 0.760 82 L CB -0.481 41.533 42.059 -0.074 0.000 0.910 82 L HN 0.206 nan 8.230 nan 0.000 0.437 83 T N -0.588 113.934 114.554 -0.052 0.000 2.746 83 T HA -0.237 4.113 4.350 0.001 0.000 0.267 83 T C 1.985 176.657 174.700 -0.047 0.000 1.039 83 T CA 1.481 63.551 62.100 -0.049 0.000 1.142 83 T CB -0.204 68.623 68.868 -0.069 0.000 0.866 83 T HN 0.291 nan 8.240 nan 0.000 0.444 84 R N 0.740 121.215 120.500 -0.041 0.000 2.083 84 R HA -0.033 4.308 4.340 0.001 0.000 0.237 84 R C 2.343 178.653 176.300 0.016 0.000 1.137 84 R CA 1.325 57.427 56.100 0.003 0.000 0.951 84 R CB -0.494 29.866 30.300 0.100 0.000 0.851 84 R HN 0.358 nan 8.270 nan 0.000 0.434 85 L N 1.062 122.285 121.223 -0.000 0.000 2.083 85 L HA -0.180 4.160 4.340 0.001 0.000 0.209 85 L C 2.653 179.515 176.870 -0.013 0.000 1.083 85 L CA 1.449 56.283 54.840 -0.010 0.000 0.752 85 L CB -0.772 41.265 42.059 -0.037 0.000 0.899 85 L HN 0.454 nan 8.230 nan 0.000 0.433 86 N N 0.306 118.994 118.700 -0.019 0.000 2.120 86 N HA -0.168 4.573 4.740 0.001 0.000 0.188 86 N C 1.832 177.340 175.510 -0.003 0.000 1.024 86 N CA 1.516 54.557 53.050 -0.014 0.000 0.852 86 N CB 0.160 38.640 38.487 -0.013 0.000 1.003 86 N HN 0.098 nan 8.380 nan 0.000 0.424 87 V N 1.960 121.872 119.914 -0.002 0.000 2.295 87 V HA -0.212 3.908 4.120 0.001 0.000 0.246 87 V C 2.526 178.636 176.094 0.026 0.000 1.049 87 V CA 1.268 63.572 62.300 0.008 0.000 1.024 87 V CB -0.458 31.365 31.823 -0.000 0.000 0.648 87 V HN 0.307 nan 8.190 nan 0.000 0.447 88 L N -0.589 120.653 121.223 0.032 0.000 2.093 88 L HA -0.132 4.209 4.340 0.001 0.000 0.208 88 L C 2.447 179.345 176.870 0.046 0.000 1.085 88 L CA 1.012 55.880 54.840 0.046 0.000 0.755 88 L CB -0.654 41.432 42.059 0.044 0.000 0.904 88 L HN 0.200 nan 8.230 nan 0.000 0.435 89 V N 0.141 120.068 119.914 0.023 0.000 2.427 89 V HA -0.251 3.869 4.120 0.001 0.000 0.248 89 V C 2.750 178.863 176.094 0.032 0.000 1.051 89 V CA 1.686 63.994 62.300 0.013 0.000 1.048 89 V CB -0.763 31.047 31.823 -0.022 0.000 0.666 89 V HN 0.468 nan 8.190 nan 0.000 0.456 90 A N 0.012 122.849 122.820 0.029 0.000 1.933 90 A HA -0.210 4.110 4.320 0.001 0.000 0.218 90 A C 2.358 179.978 177.584 0.060 0.000 1.175 90 A CA 1.634 53.691 52.037 0.034 0.000 0.628 90 A CB -0.450 18.562 19.000 0.021 0.000 0.814 90 A HN 0.517 nan 8.150 nan 0.000 0.444 91 R N -0.926 119.620 120.500 0.076 0.000 2.148 91 R HA 0.105 4.446 4.340 0.001 0.000 0.223 91 R C 1.779 178.200 176.300 0.201 0.000 1.088 91 R CA 0.899 57.065 56.100 0.110 0.000 0.985 91 R CB -0.309 30.055 30.300 0.105 0.000 0.880 91 R HN 0.479 nan 8.270 nan 0.000 0.451 92 L N -0.117 121.236 121.223 0.217 0.000 2.240 92 L HA 0.004 4.345 4.340 0.001 0.000 0.211 92 L C 2.504 179.644 176.870 0.451 0.000 1.106 92 L CA 0.534 55.599 54.840 0.375 0.000 0.793 92 L CB -0.312 41.905 42.059 0.263 0.000 0.927 92 L HN 0.183 nan 8.230 nan 0.000 0.446 93 A N 0.896 123.860 122.820 0.240 0.000 1.948 93 A HA -0.156 4.164 4.320 0.001 0.000 0.220 93 A C -0.209 177.510 177.584 0.226 0.000 1.177 93 A CA 1.693 53.859 52.037 0.217 0.000 0.636 93 A CB -1.777 17.273 19.000 0.082 0.000 0.815 93 A HN 0.281 nan 8.150 nan 0.000 0.449 94 P HA -0.144 nan 4.420 nan 0.000 0.221 94 P C 0.499 177.718 177.300 -0.135 0.000 1.145 94 P CA 0.964 64.015 63.100 -0.083 0.000 0.795 94 P CB -0.222 31.337 31.700 -0.234 0.000 0.775 95 Y N -3.219 117.111 120.300 0.051 0.000 2.583 95 Y HA -0.035 4.516 4.550 0.001 0.000 0.293 95 Y C 1.183 176.866 175.900 -0.361 0.000 1.157 95 Y CA 0.785 58.797 58.100 -0.147 0.000 1.315 95 Y CB -0.858 37.472 38.460 -0.216 0.000 1.021 95 Y HN 0.062 nan 8.280 nan 0.000 0.536 96 Y N -0.797 119.570 120.300 0.111 0.000 2.555 96 Y HA 0.150 4.701 4.550 0.001 0.000 0.259 96 Y C 1.218 177.139 175.900 0.034 0.000 1.179 96 Y CA -0.625 57.517 58.100 0.070 0.000 1.230 96 Y CB -0.177 38.320 38.460 0.062 0.000 1.146 96 Y HN -0.105 nan 8.280 nan 0.000 0.526 97 T N -3.862 110.742 114.554 0.083 0.000 2.862 97 T HA 0.129 4.479 4.350 0.001 0.000 0.276 97 T C 0.890 175.600 174.700 0.016 0.000 0.974 97 T CA -0.611 61.515 62.100 0.043 0.000 0.966 97 T CB 1.177 70.052 68.868 0.011 0.000 1.072 97 T HN -0.036 nan 8.240 nan 0.000 0.538 98 D N 0.684 121.091 120.400 0.012 0.000 2.263 98 D HA 0.010 4.650 4.640 0.001 0.000 0.208 98 D C 1.177 177.474 176.300 -0.006 0.000 0.971 98 D CA 0.563 54.566 54.000 0.005 0.000 0.867 98 D CB -0.399 40.404 40.800 0.006 0.000 0.929 98 D HN 0.512 nan 8.370 nan 0.000 0.492 99 S N 0.000 115.691 115.700 -0.015 0.000 2.498 99 S HA 0.000 4.471 4.470 0.001 0.000 0.327 99 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 99 S CB 0.000 63.176 63.200 -0.040 0.000 0.593 99 S HN 0.000 nan 8.310 nan 0.000 0.517