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 2j6y_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFREVIEQR YHQLLSRYIA ELTKTSLYQA QKFSRKTIEH QIPPEEIISI DATA SEQUENCE HRKVLKELYP SLPEDVFHSL DFLIEVMIGY GMAYQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.030 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 D N 1.357 121.778 120.400 0.035 0.000 2.451 2 D HA 0.224 4.865 4.640 0.002 0.000 0.259 2 D C 0.640 176.997 176.300 0.095 0.000 1.201 2 D CA -0.397 53.644 54.000 0.068 0.000 1.028 2 D CB 0.649 41.487 40.800 0.064 0.000 1.095 2 D HN 0.443 nan 8.370 nan 0.000 0.539 3 F N 0.016 119.946 119.950 -0.033 0.000 2.269 3 F HA -0.001 4.527 4.527 0.001 0.000 0.301 3 F C 2.220 177.993 175.800 -0.045 0.000 1.082 3 F CA 0.952 58.917 58.000 -0.058 0.000 1.360 3 F CB -0.113 38.828 39.000 -0.098 0.000 1.041 3 F HN 0.203 nan 8.300 nan 0.000 0.512 4 R N 0.596 121.084 120.500 -0.019 0.000 2.112 4 R HA -0.226 4.115 4.340 0.002 0.000 0.242 4 R C 2.196 178.419 176.300 -0.128 0.000 1.137 4 R CA 2.202 58.260 56.100 -0.070 0.000 0.944 4 R CB -0.667 29.634 30.300 0.001 0.000 0.857 4 R HN 0.355 nan 8.270 nan 0.000 0.435 5 E N -0.216 119.928 120.200 -0.092 0.000 2.086 5 E HA -0.256 4.096 4.350 0.002 0.000 0.200 5 E C 1.993 178.516 176.600 -0.128 0.000 1.012 5 E CA 1.949 58.300 56.400 -0.081 0.000 0.812 5 E CB -0.179 29.489 29.700 -0.052 0.000 0.743 5 E HN 0.162 nan 8.360 nan 0.000 0.453 6 V N 1.540 121.307 119.914 -0.245 0.000 2.295 6 V HA -0.258 3.863 4.120 0.002 0.000 0.246 6 V C 2.289 178.218 176.094 -0.276 0.000 1.049 6 V CA 1.305 63.423 62.300 -0.304 0.000 1.024 6 V CB -0.385 31.147 31.823 -0.485 0.000 0.648 6 V HN 0.277 nan 8.190 nan 0.000 0.447 7 I N 0.121 120.472 120.570 -0.364 0.000 2.315 7 I HA -0.198 3.973 4.170 0.002 0.000 0.248 7 I C 2.552 178.743 176.117 0.123 0.000 1.117 7 I CA 1.654 62.899 61.300 -0.091 0.000 1.404 7 I CB -1.135 36.797 38.000 -0.113 0.000 1.071 7 I HN 0.532 nan 8.210 nan 0.000 0.419 8 E N 1.099 121.329 120.200 0.050 0.000 2.077 8 E HA -0.307 4.044 4.350 0.002 0.000 0.193 8 E C 2.185 178.859 176.600 0.124 0.000 0.989 8 E CA 1.607 58.074 56.400 0.112 0.000 0.800 8 E CB -0.040 29.695 29.700 0.058 0.000 0.746 8 E HN 0.625 nan 8.360 nan 0.000 0.452 9 Q N 0.465 120.290 119.800 0.042 0.000 2.084 9 Q HA -0.242 4.100 4.340 0.002 0.000 0.202 9 Q C 2.237 178.274 176.000 0.062 0.000 0.978 9 Q CA 1.747 57.559 55.803 0.014 0.000 0.844 9 Q CB -0.190 28.523 28.738 -0.042 0.000 0.898 9 Q HN 0.037 nan 8.270 nan 0.000 0.426 10 R N -0.494 120.060 120.500 0.090 0.000 2.073 10 R HA -0.189 4.153 4.340 0.002 0.000 0.234 10 R C 2.025 178.356 176.300 0.052 0.000 1.134 10 R CA 1.809 57.978 56.100 0.115 0.000 0.952 10 R CB -1.009 29.424 30.300 0.221 0.000 0.850 10 R HN 0.505 nan 8.270 nan 0.000 0.433 11 Y N 0.492 120.731 120.300 -0.102 0.000 2.181 11 Y HA -0.264 4.287 4.550 0.002 0.000 0.288 11 Y C 2.445 178.249 175.900 -0.159 0.000 1.146 11 Y CA 2.314 60.203 58.100 -0.352 0.000 1.164 11 Y CB -0.568 37.699 38.460 -0.322 0.000 0.982 11 Y HN 0.318 nan 8.280 nan 0.000 0.515 12 H N -0.023 118.992 119.070 -0.091 0.000 2.319 12 H HA -0.230 4.327 4.556 0.002 0.000 0.297 12 H C 2.115 177.337 175.328 -0.178 0.000 1.097 12 H CA 2.255 58.223 56.048 -0.132 0.000 1.285 12 H CB -0.200 29.526 29.762 -0.058 0.000 1.368 12 H HN 0.390 nan 8.280 nan 0.000 0.495 13 Q N 0.599 120.444 119.800 0.074 0.000 1.967 13 Q HA -0.144 4.198 4.340 0.002 0.000 0.210 13 Q C 2.919 178.849 176.000 -0.116 0.000 1.005 13 Q CA 2.228 58.033 55.803 0.003 0.000 0.862 13 Q CB -0.640 28.105 28.738 0.012 0.000 0.939 13 Q HN 0.520 nan 8.270 nan 0.000 0.417 14 L N -0.358 120.746 121.223 -0.197 0.000 2.042 14 L HA -0.214 4.127 4.340 0.002 0.000 0.210 14 L C 2.389 179.089 176.870 -0.283 0.000 1.076 14 L CA 0.958 55.658 54.840 -0.233 0.000 0.749 14 L CB -0.654 41.210 42.059 -0.325 0.000 0.893 14 L HN 0.320 nan 8.230 nan 0.000 0.432 15 L N -0.041 120.875 121.223 -0.511 0.000 2.027 15 L HA -0.187 4.154 4.340 0.002 0.000 0.206 15 L C 2.862 179.613 176.870 -0.199 0.000 1.074 15 L CA 2.168 56.751 54.840 -0.428 0.000 0.745 15 L CB -0.566 41.081 42.059 -0.687 0.000 0.898 15 L HN 0.385 nan 8.230 nan 0.000 0.433 16 S N -0.778 114.778 115.700 -0.240 0.000 2.368 16 S HA -0.216 4.255 4.470 0.002 0.000 0.225 16 S C 2.120 176.666 174.600 -0.090 0.000 1.030 16 S CA 0.992 59.090 58.200 -0.171 0.000 0.999 16 S CB -0.638 62.431 63.200 -0.217 0.000 0.844 16 S HN 0.499 nan 8.310 nan 0.000 0.459 17 R N -0.231 120.229 120.500 -0.068 0.000 2.083 17 R HA -0.111 4.231 4.340 0.002 0.000 0.237 17 R C 2.348 178.643 176.300 -0.008 0.000 1.137 17 R CA 1.828 57.911 56.100 -0.029 0.000 0.951 17 R CB -0.769 29.526 30.300 -0.008 0.000 0.851 17 R HN 0.582 nan 8.270 nan 0.000 0.434 18 Y N 1.552 121.804 120.300 -0.081 0.000 2.145 18 Y HA -0.193 4.358 4.550 0.002 0.000 0.286 18 Y C 2.022 177.902 175.900 -0.033 0.000 1.145 18 Y CA 1.460 59.529 58.100 -0.053 0.000 1.148 18 Y CB -0.290 38.132 38.460 -0.063 0.000 0.981 18 Y HN -0.057 nan 8.280 nan 0.000 0.507 19 I N 0.097 120.570 120.570 -0.161 0.000 2.208 19 I HA -0.351 3.820 4.170 0.002 0.000 0.245 19 I C 2.629 178.630 176.117 -0.194 0.000 1.097 19 I CA 1.316 62.504 61.300 -0.186 0.000 1.363 19 I CB -0.734 37.269 38.000 0.006 0.000 1.051 19 I HN 0.352 nan 8.210 nan 0.000 0.413 20 A N 0.237 122.976 122.820 -0.136 0.000 1.930 20 A HA -0.174 4.147 4.320 0.002 0.000 0.217 20 A C 2.177 179.683 177.584 -0.130 0.000 1.175 20 A CA 1.627 53.601 52.037 -0.106 0.000 0.627 20 A CB -0.333 18.626 19.000 -0.068 0.000 0.815 20 A HN 0.462 nan 8.150 nan 0.000 0.443 21 E N -1.225 118.876 120.200 -0.166 0.000 2.162 21 E HA 0.290 4.641 4.350 0.002 0.000 0.193 21 E C -0.017 176.471 176.600 -0.186 0.000 0.953 21 E CA 0.196 56.519 56.400 -0.127 0.000 0.849 21 E CB 0.059 29.722 29.700 -0.062 0.000 0.810 21 E HN 0.357 nan 8.360 nan 0.000 0.470 22 L N 2.000 122.985 121.223 -0.396 0.000 3.717 22 L HA -0.198 4.143 4.340 0.002 0.000 0.414 22 L C 0.066 176.872 176.870 -0.106 0.000 1.228 22 L CA 0.452 55.007 54.840 -0.475 0.000 0.918 22 L CB -2.257 39.601 42.059 -0.334 0.000 1.865 22 L HN 0.257 nan 8.230 nan 0.000 0.922 23 T N -5.043 109.521 114.554 0.018 0.000 2.944 23 T HA 0.470 4.821 4.350 0.002 0.000 0.284 23 T C 1.176 175.991 174.700 0.191 0.000 1.010 23 T CA -0.999 61.153 62.100 0.087 0.000 1.025 23 T CB 2.188 71.090 68.868 0.056 0.000 1.079 23 T HN 0.024 nan 8.240 nan 0.000 0.516 24 K N 0.784 121.265 120.400 0.135 0.000 2.148 24 K HA -0.040 4.281 4.320 0.002 0.000 0.204 24 K C 2.362 179.048 176.600 0.142 0.000 1.050 24 K CA 1.188 57.557 56.287 0.137 0.000 0.942 24 K CB -0.976 31.575 32.500 0.086 0.000 0.724 24 K HN 0.722 nan 8.250 nan 0.000 0.446 25 T N 1.556 116.172 114.554 0.105 0.000 2.684 25 T HA -0.139 4.212 4.350 0.002 0.000 0.267 25 T C 2.122 176.923 174.700 0.169 0.000 1.036 25 T CA 2.082 64.244 62.100 0.104 0.000 1.148 25 T CB -0.233 68.667 68.868 0.053 0.000 0.863 25 T HN 0.443 nan 8.240 nan 0.000 0.436 26 S N 1.447 117.254 115.700 0.179 0.000 2.406 26 S HA 0.002 4.473 4.470 0.002 0.000 0.228 26 S C 2.019 176.741 174.600 0.204 0.000 1.020 26 S CA 0.563 58.889 58.200 0.209 0.000 0.965 26 S CB -0.639 62.694 63.200 0.223 0.000 0.798 26 S HN 0.288 nan 8.310 nan 0.000 0.488 27 L N 0.534 121.873 121.223 0.193 0.000 2.131 27 L HA 0.066 4.407 4.340 0.002 0.000 0.210 27 L C 2.232 179.104 176.870 0.003 0.000 1.092 27 L CA 1.578 56.362 54.840 -0.092 0.000 0.759 27 L CB -1.104 40.914 42.059 -0.069 0.000 0.903 27 L HN 0.389 nan 8.230 nan 0.000 0.435 28 Y N -0.070 120.229 120.300 -0.002 0.000 2.274 28 Y HA -0.242 4.309 4.550 0.002 0.000 0.290 28 Y C 2.387 178.303 175.900 0.026 0.000 1.145 28 Y CA 1.526 59.633 58.100 0.012 0.000 1.203 28 Y CB -0.089 38.386 38.460 0.026 0.000 0.984 28 Y HN 0.342 nan 8.280 nan 0.000 0.533 29 Q N -0.041 119.818 119.800 0.097 0.000 2.297 29 Q HA -0.159 4.182 4.340 0.002 0.000 0.208 29 Q C 2.458 178.465 176.000 0.012 0.000 0.981 29 Q CA 1.165 56.998 55.803 0.050 0.000 0.876 29 Q CB -0.891 27.892 28.738 0.075 0.000 0.921 29 Q HN 0.619 nan 8.270 nan 0.000 0.446 30 A N 0.943 123.742 122.820 -0.034 0.000 1.933 30 A HA -0.219 4.103 4.320 0.002 0.000 0.218 30 A C 2.118 179.724 177.584 0.036 0.000 1.175 30 A CA 1.356 53.408 52.037 0.024 0.000 0.628 30 A CB -0.366 18.606 19.000 -0.047 0.000 0.814 30 A HN 0.394 nan 8.150 nan 0.000 0.444 31 Q N -0.301 119.407 119.800 -0.154 0.000 2.079 31 Q HA -0.162 4.179 4.340 0.002 0.000 0.200 31 Q C 2.043 177.937 176.000 -0.178 0.000 0.974 31 Q CA 1.665 57.331 55.803 -0.229 0.000 0.840 31 Q CB -0.198 28.226 28.738 -0.523 0.000 0.898 31 Q HN 0.662 nan 8.270 nan 0.000 0.430 32 K N 0.138 120.422 120.400 -0.193 0.000 2.057 32 K HA -0.165 4.156 4.320 0.002 0.000 0.207 32 K C 1.841 178.474 176.600 0.054 0.000 1.049 32 K CA 1.248 57.502 56.287 -0.055 0.000 0.931 32 K CB -0.266 32.232 32.500 -0.003 0.000 0.714 32 K HN 0.079 nan 8.250 nan 0.000 0.440 33 F N 2.303 122.241 119.950 -0.021 0.000 2.069 33 F HA -0.292 4.236 4.527 0.002 0.000 0.298 33 F C 2.536 178.353 175.800 0.028 0.000 1.113 33 F CA 2.001 60.026 58.000 0.041 0.000 1.214 33 F CB -0.663 38.395 39.000 0.097 0.000 0.978 33 F HN 0.061 nan 8.300 nan 0.000 0.474 34 S N 0.358 116.069 115.700 0.018 0.000 2.382 34 S HA -0.218 4.254 4.470 0.002 0.000 0.228 34 S C 2.207 176.714 174.600 -0.154 0.000 1.027 34 S CA 1.107 59.246 58.200 -0.101 0.000 0.991 34 S CB -0.792 62.408 63.200 0.001 0.000 0.823 34 S HN 0.492 nan 8.310 nan 0.000 0.469 35 R N 1.345 121.773 120.500 -0.119 0.000 2.091 35 R HA -0.030 4.311 4.340 0.002 0.000 0.238 35 R C 2.583 178.781 176.300 -0.171 0.000 1.136 35 R CA 1.745 57.772 56.100 -0.122 0.000 0.959 35 R CB -0.288 29.957 30.300 -0.090 0.000 0.856 35 R HN 0.506 nan 8.270 nan 0.000 0.437 36 K N -0.421 119.861 120.400 -0.197 0.000 2.002 36 K HA -0.129 4.192 4.320 0.002 0.000 0.209 36 K C 2.282 178.670 176.600 -0.354 0.000 1.048 36 K CA 2.066 58.189 56.287 -0.274 0.000 0.930 36 K CB -0.290 32.118 32.500 -0.153 0.000 0.714 36 K HN 0.333 nan 8.250 nan 0.000 0.438 37 T N -0.181 114.176 114.554 -0.329 0.000 2.821 37 T HA -0.096 4.255 4.350 0.002 0.000 0.267 37 T C 1.970 176.607 174.700 -0.105 0.000 1.046 37 T CA 0.977 62.959 62.100 -0.197 0.000 1.139 37 T CB -0.442 68.182 68.868 -0.407 0.000 0.871 37 T HN 0.079 nan 8.240 nan 0.000 0.454 38 I N 1.333 121.818 120.570 -0.142 0.000 2.163 38 I HA -0.149 4.023 4.170 0.002 0.000 0.243 38 I C 2.968 179.023 176.117 -0.103 0.000 1.085 38 I CA 1.486 62.726 61.300 -0.101 0.000 1.347 38 I CB -0.367 37.565 38.000 -0.113 0.000 1.044 38 I HN 0.166 nan 8.210 nan 0.000 0.408 39 E N 0.124 120.221 120.200 -0.172 0.000 2.118 39 E HA -0.212 4.139 4.350 0.002 0.000 0.195 39 E C 1.998 178.504 176.600 -0.156 0.000 0.992 39 E CA 1.242 57.528 56.400 -0.189 0.000 0.804 39 E CB -0.569 28.985 29.700 -0.243 0.000 0.741 39 E HN 0.573 nan 8.360 nan 0.000 0.458 40 H N 0.685 119.740 119.070 -0.026 0.000 2.563 40 H HA 0.063 4.620 4.556 0.002 0.000 0.272 40 H C 0.428 175.754 175.328 -0.004 0.000 1.005 40 H CA 0.584 56.629 56.048 -0.006 0.000 1.171 40 H CB -0.091 29.736 29.762 0.109 0.000 1.351 40 H HN 0.277 nan 8.280 nan 0.000 0.602 41 Q N -0.435 119.408 119.800 0.072 0.000 2.461 41 Q HA -0.189 4.152 4.340 0.002 0.000 0.273 41 Q C -0.482 175.566 176.000 0.079 0.000 1.163 41 Q CA 0.293 56.130 55.803 0.055 0.000 0.929 41 Q CB -1.744 27.018 28.738 0.039 0.000 1.334 41 Q HN 0.463 nan 8.270 nan 0.000 0.499 42 I N 2.321 122.948 120.570 0.095 0.000 2.396 42 I HA 0.182 4.353 4.170 0.002 0.000 0.289 42 I C -1.554 174.604 176.117 0.068 0.000 1.056 42 I CA -1.792 59.559 61.300 0.085 0.000 1.365 42 I CB 0.441 38.491 38.000 0.084 0.000 1.407 42 I HN -0.082 nan 8.210 nan 0.000 0.509 43 P HA 0.221 nan 4.420 nan 0.000 0.277 43 P C -2.230 175.116 177.300 0.076 0.000 1.240 43 P CA -1.830 61.325 63.100 0.090 0.000 0.798 43 P CB 0.262 32.003 31.700 0.069 0.000 0.979 44 P HA -0.186 nan 4.420 nan 0.000 0.218 44 P C 1.322 178.635 177.300 0.022 0.000 1.148 44 P CA 1.476 64.617 63.100 0.067 0.000 0.822 44 P CB -0.058 31.698 31.700 0.094 0.000 0.784 45 E N 0.878 121.089 120.200 0.018 0.000 2.110 45 E HA -0.214 4.138 4.350 0.002 0.000 0.193 45 E C 1.470 178.077 176.600 0.012 0.000 0.988 45 E CA 1.253 57.656 56.400 0.005 0.000 0.804 45 E CB -0.877 28.824 29.700 0.000 0.000 0.745 45 E HN 0.243 nan 8.360 nan 0.000 0.458 46 E N 0.698 120.909 120.200 0.019 0.000 2.208 46 E HA -0.055 4.297 4.350 0.002 0.000 0.193 46 E C 2.272 178.876 176.600 0.007 0.000 0.988 46 E CA 0.411 56.823 56.400 0.020 0.000 0.828 46 E CB -0.106 29.613 29.700 0.030 0.000 0.763 46 E HN 0.349 nan 8.360 nan 0.000 0.478 47 I N 1.416 121.985 120.570 -0.002 0.000 2.202 47 I HA -0.222 3.949 4.170 0.002 0.000 0.242 47 I C 2.315 178.396 176.117 -0.061 0.000 1.091 47 I CA 0.805 62.078 61.300 -0.046 0.000 1.368 47 I CB -1.030 36.958 38.000 -0.020 0.000 1.058 47 I HN 0.049 nan 8.210 nan 0.000 0.410 48 I N 0.466 121.025 120.570 -0.018 0.000 2.163 48 I HA -0.268 3.903 4.170 0.002 0.000 0.243 48 I C 2.833 178.995 176.117 0.074 0.000 1.085 48 I CA 1.376 62.687 61.300 0.018 0.000 1.347 48 I CB -1.765 36.236 38.000 0.003 0.000 1.044 48 I HN 0.201 nan 8.210 nan 0.000 0.408 49 S N 0.873 116.602 115.700 0.050 0.000 2.359 49 S HA -0.153 4.318 4.470 0.002 0.000 0.224 49 S C 2.163 176.804 174.600 0.067 0.000 1.035 49 S CA 1.227 59.465 58.200 0.062 0.000 1.018 49 S CB -0.290 62.934 63.200 0.042 0.000 0.876 49 S HN 0.357 nan 8.310 nan 0.000 0.448 50 I N 0.473 121.062 120.570 0.033 0.000 2.151 50 I HA -0.240 3.931 4.170 0.002 0.000 0.243 50 I C 2.409 178.574 176.117 0.080 0.000 1.080 50 I CA 2.034 63.348 61.300 0.023 0.000 1.339 50 I CB -0.471 37.497 38.000 -0.053 0.000 1.039 50 I HN 0.481 nan 8.210 nan 0.000 0.409 51 H N 0.737 119.795 119.070 -0.020 0.000 2.353 51 H HA -0.173 4.385 4.556 0.002 0.000 0.300 51 H C 2.465 177.901 175.328 0.181 0.000 1.090 51 H CA 1.756 57.894 56.048 0.151 0.000 1.327 51 H CB 0.023 29.854 29.762 0.115 0.000 1.383 51 H HN 0.066 nan 8.280 nan 0.000 0.508 52 R N 0.843 121.511 120.500 0.280 0.000 2.083 52 R HA -0.165 4.176 4.340 0.002 0.000 0.237 52 R C 2.038 178.433 176.300 0.159 0.000 1.137 52 R CA 1.989 58.246 56.100 0.262 0.000 0.951 52 R CB -0.072 30.363 30.300 0.226 0.000 0.851 52 R HN 0.328 nan 8.270 nan 0.000 0.434 53 K N -0.269 120.188 120.400 0.096 0.000 2.032 53 K HA -0.120 4.202 4.320 0.002 0.000 0.209 53 K C 2.082 178.713 176.600 0.052 0.000 1.048 53 K CA 1.772 58.087 56.287 0.046 0.000 0.927 53 K CB -0.141 32.388 32.500 0.049 0.000 0.712 53 K HN 0.041 nan 8.250 nan 0.000 0.441 54 V N 1.420 121.380 119.914 0.077 0.000 2.295 54 V HA -0.228 3.893 4.120 0.002 0.000 0.246 54 V C 2.191 178.277 176.094 -0.013 0.000 1.049 54 V CA 1.412 63.739 62.300 0.045 0.000 1.024 54 V CB -0.365 31.478 31.823 0.033 0.000 0.648 54 V HN 0.248 nan 8.190 nan 0.000 0.447 55 L N 0.304 121.539 121.223 0.021 0.000 2.042 55 L HA -0.177 4.165 4.340 0.002 0.000 0.210 55 L C 2.423 179.491 176.870 0.330 0.000 1.076 55 L CA 2.043 56.992 54.840 0.183 0.000 0.749 55 L CB -0.649 41.545 42.059 0.225 0.000 0.893 55 L HN 0.217 nan 8.230 nan 0.000 0.432 56 K N 0.126 120.653 120.400 0.211 0.000 2.103 56 K HA -0.256 4.065 4.320 0.002 0.000 0.207 56 K C 2.112 178.683 176.600 -0.049 0.000 1.048 56 K CA 1.992 58.204 56.287 -0.125 0.000 0.930 56 K CB -0.275 31.938 32.500 -0.478 0.000 0.716 56 K HN 0.569 nan 8.250 nan 0.000 0.444 57 E N -0.387 119.802 120.200 -0.019 0.000 2.072 57 E HA -0.117 4.234 4.350 0.002 0.000 0.190 57 E C 1.906 178.470 176.600 -0.059 0.000 0.982 57 E CA 0.930 57.324 56.400 -0.010 0.000 0.803 57 E CB -0.046 29.697 29.700 0.073 0.000 0.755 57 E HN 0.300 nan 8.360 nan 0.000 0.453 58 L N -0.479 120.654 121.223 -0.151 0.000 2.072 58 L HA -0.092 4.249 4.340 0.002 0.000 0.205 58 L C 0.539 177.038 176.870 -0.619 0.000 1.079 58 L CA 0.817 55.373 54.840 -0.472 0.000 0.752 58 L CB 0.093 41.755 42.059 -0.661 0.000 0.906 58 L HN 0.208 nan 8.230 nan 0.000 0.436 59 Y N -1.373 118.965 120.300 0.064 0.000 2.490 59 Y HA 0.253 4.804 4.550 0.002 0.000 0.346 59 Y C -1.683 174.313 175.900 0.159 0.000 1.023 59 Y CA -2.107 56.050 58.100 0.096 0.000 1.142 59 Y CB -0.044 38.474 38.460 0.097 0.000 1.126 59 Y HN -0.048 nan 8.280 nan 0.000 0.647 60 P HA -0.154 nan 4.420 nan 0.000 0.223 60 P C 1.197 178.586 177.300 0.147 0.000 1.144 60 P CA 1.537 64.693 63.100 0.093 0.000 0.783 60 P CB 0.376 32.086 31.700 0.017 0.000 0.771 61 S N -1.919 113.887 115.700 0.176 0.000 2.540 61 S HA 0.131 4.603 4.470 0.002 0.000 0.218 61 S C 0.800 175.496 174.600 0.161 0.000 0.977 61 S CA -0.514 57.775 58.200 0.147 0.000 0.918 61 S CB -0.976 62.282 63.200 0.096 0.000 0.806 61 S HN -0.022 nan 8.310 nan 0.000 0.496 62 L N 2.281 123.636 121.223 0.220 0.000 2.529 62 L HA 0.178 4.519 4.340 0.002 0.000 0.287 62 L C -2.043 174.870 176.870 0.073 0.000 1.241 62 L CA -1.425 53.464 54.840 0.081 0.000 0.857 62 L CB -0.238 41.784 42.059 -0.062 0.000 1.113 62 L HN 0.115 nan 8.230 nan 0.000 0.504 63 P HA -0.079 nan 4.420 nan 0.000 0.263 63 P C 0.230 177.519 177.300 -0.018 0.000 1.175 63 P CA 0.141 63.233 63.100 -0.013 0.000 0.761 63 P CB 0.541 32.214 31.700 -0.045 0.000 0.794 64 E N 2.064 122.297 120.200 0.054 0.000 2.209 64 E HA -0.218 4.133 4.350 0.002 0.000 0.196 64 E C 0.979 177.475 176.600 -0.172 0.000 0.993 64 E CA 1.497 57.911 56.400 0.024 0.000 0.819 64 E CB -0.456 29.224 29.700 -0.035 0.000 0.745 64 E HN 0.358 nan 8.360 nan 0.000 0.477 65 D N -0.843 119.532 120.400 -0.042 0.000 2.178 65 D HA -0.121 4.521 4.640 0.002 0.000 0.201 65 D C 1.870 178.131 176.300 -0.065 0.000 0.980 65 D CA 0.758 54.781 54.000 0.040 0.000 0.842 65 D CB -0.119 40.717 40.800 0.060 0.000 0.948 65 D HN 0.117 nan 8.370 nan 0.000 0.472 66 V N 0.681 120.452 119.914 -0.239 0.000 2.287 66 V HA -0.265 3.856 4.120 0.002 0.000 0.248 66 V C 2.096 177.999 176.094 -0.319 0.000 1.053 66 V CA 1.502 63.579 62.300 -0.372 0.000 1.027 66 V CB -0.560 30.860 31.823 -0.671 0.000 0.646 66 V HN 0.090 nan 8.190 nan 0.000 0.447 67 F N -0.748 119.169 119.950 -0.055 0.000 2.206 67 F HA -0.045 4.483 4.527 0.002 0.000 0.298 67 F C 2.517 178.319 175.800 0.004 0.000 1.090 67 F CA 1.147 59.121 58.000 -0.043 0.000 1.323 67 F CB -1.062 37.881 39.000 -0.095 0.000 1.028 67 F HN 0.218 nan 8.300 nan 0.000 0.492 68 H N -0.056 119.137 119.070 0.204 0.000 2.387 68 H HA -0.143 4.415 4.556 0.002 0.000 0.299 68 H C 2.526 177.931 175.328 0.129 0.000 1.099 68 H CA 1.577 57.710 56.048 0.143 0.000 1.315 68 H CB -0.995 28.824 29.762 0.095 0.000 1.380 68 H HN 0.313 nan 8.280 nan 0.000 0.513 69 S N 0.579 116.395 115.700 0.192 0.000 2.382 69 S HA -0.092 4.379 4.470 0.002 0.000 0.228 69 S C 2.235 176.943 174.600 0.180 0.000 1.027 69 S CA 0.936 59.219 58.200 0.139 0.000 0.991 69 S CB -0.614 62.614 63.200 0.046 0.000 0.823 69 S HN 0.331 nan 8.310 nan 0.000 0.469 70 L N 1.024 122.347 121.223 0.167 0.000 2.179 70 L HA 0.021 4.363 4.340 0.002 0.000 0.208 70 L C 2.297 179.270 176.870 0.171 0.000 1.096 70 L CA 0.956 55.894 54.840 0.163 0.000 0.779 70 L CB -0.596 41.578 42.059 0.192 0.000 0.922 70 L HN 0.224 nan 8.230 nan 0.000 0.443 71 D N 0.228 120.751 120.400 0.204 0.000 2.123 71 D HA -0.242 4.399 4.640 0.002 0.000 0.196 71 D C 1.921 178.322 176.300 0.168 0.000 0.992 71 D CA 1.394 55.501 54.000 0.179 0.000 0.833 71 D CB -0.223 40.702 40.800 0.209 0.000 0.954 71 D HN 0.186 nan 8.370 nan 0.000 0.455 72 F N 0.934 120.928 119.950 0.073 0.000 2.134 72 F HA -0.148 4.380 4.527 0.002 0.000 0.299 72 F C 2.147 177.968 175.800 0.036 0.000 1.097 72 F CA 0.700 58.728 58.000 0.048 0.000 1.264 72 F CB -0.238 38.786 39.000 0.041 0.000 1.001 72 F HN -0.101 nan 8.300 nan 0.000 0.479 73 L N 0.547 121.868 121.223 0.163 0.000 2.046 73 L HA -0.198 4.143 4.340 0.002 0.000 0.208 73 L C 2.183 179.036 176.870 -0.028 0.000 1.077 73 L CA 1.754 56.627 54.840 0.054 0.000 0.747 73 L CB -0.890 41.211 42.059 0.071 0.000 0.896 73 L HN 0.231 nan 8.230 nan 0.000 0.432 74 I N -0.487 120.083 120.570 0.000 0.000 2.145 74 I HA -0.346 3.825 4.170 0.002 0.000 0.244 74 I C 2.508 178.587 176.117 -0.064 0.000 1.075 74 I CA 1.737 63.029 61.300 -0.014 0.000 1.332 74 I CB -0.348 37.666 38.000 0.023 0.000 1.033 74 I HN 0.336 nan 8.210 nan 0.000 0.410 75 E N 0.605 120.730 120.200 -0.126 0.000 2.110 75 E HA -0.156 4.196 4.350 0.002 0.000 0.193 75 E C 2.123 178.598 176.600 -0.209 0.000 0.988 75 E CA 1.132 57.421 56.400 -0.185 0.000 0.804 75 E CB -0.083 29.449 29.700 -0.279 0.000 0.745 75 E HN 0.271 nan 8.360 nan 0.000 0.458 76 V N 0.473 120.228 119.914 -0.264 0.000 2.343 76 V HA -0.270 3.852 4.120 0.002 0.000 0.247 76 V C 2.157 178.252 176.094 0.000 0.000 1.051 76 V CA 1.711 63.923 62.300 -0.148 0.000 1.036 76 V CB -0.443 31.313 31.823 -0.112 0.000 0.654 76 V HN 0.387 nan 8.190 nan 0.000 0.451 77 M N -1.007 118.581 119.600 -0.020 0.000 2.557 77 M HA 0.051 4.532 4.480 0.002 0.000 0.259 77 M C 2.057 178.380 176.300 0.038 0.000 1.086 77 M CA 1.182 56.498 55.300 0.027 0.000 1.096 77 M CB -1.008 31.562 32.600 -0.051 0.000 1.424 77 M HN 0.320 nan 8.290 nan 0.000 0.488 78 I N 0.056 120.621 120.570 -0.010 0.000 2.194 78 I HA -0.238 3.933 4.170 0.002 0.000 0.246 78 I C 2.516 178.604 176.117 -0.049 0.000 1.093 78 I CA 1.489 62.772 61.300 -0.027 0.000 1.355 78 I CB -1.008 36.966 38.000 -0.043 0.000 1.046 78 I HN 0.331 nan 8.210 nan 0.000 0.413 79 G N -0.119 108.646 108.800 -0.057 0.000 2.442 79 G HA2 -0.265 3.697 3.960 0.002 0.000 0.219 79 G HA3 -0.265 3.697 3.960 0.002 0.000 0.219 79 G C 1.490 176.227 174.900 -0.271 0.000 1.141 79 G CA 0.695 45.705 45.100 -0.149 0.000 0.763 79 G HN 0.331 nan 8.290 nan 0.000 0.554 80 Y N 0.814 120.937 120.300 -0.295 0.000 2.200 80 Y HA 0.030 4.582 4.550 0.002 0.000 0.290 80 Y C 3.067 178.506 175.900 -0.769 0.000 1.137 80 Y CA 0.880 58.630 58.100 -0.585 0.000 1.163 80 Y CB -0.382 37.787 38.460 -0.484 0.000 0.988 80 Y HN 0.215 nan 8.280 nan 0.000 0.518 81 G N -0.681 107.988 108.800 -0.219 0.000 2.432 81 G HA2 -0.259 3.702 3.960 0.002 0.000 0.219 81 G HA3 -0.259 3.702 3.960 0.002 0.000 0.219 81 G C 1.512 176.368 174.900 -0.074 0.000 1.135 81 G CA 0.983 46.027 45.100 -0.093 0.000 0.767 81 G HN 0.201 nan 8.290 nan 0.000 0.550 82 M N 1.250 120.785 119.600 -0.108 0.000 2.132 82 M HA 0.201 4.682 4.480 0.002 0.000 0.263 82 M C 2.812 179.062 176.300 -0.084 0.000 1.065 82 M CA 1.249 56.503 55.300 -0.078 0.000 1.122 82 M CB -0.509 32.040 32.600 -0.084 0.000 1.365 82 M HN 0.252 nan 8.290 nan 0.000 0.411 83 A N -1.580 121.133 122.820 -0.178 0.000 2.019 83 A HA -0.176 4.145 4.320 0.002 0.000 0.219 83 A C 2.007 179.635 177.584 0.072 0.000 1.164 83 A CA 1.379 53.334 52.037 -0.135 0.000 0.644 83 A CB -1.066 17.762 19.000 -0.287 0.000 0.805 83 A HN 0.651 nan 8.150 nan 0.000 0.449 84 Y N -0.993 119.309 120.300 0.003 0.000 2.490 84 Y HA 0.036 4.587 4.550 0.002 0.000 0.285 84 Y C 1.894 177.796 175.900 0.004 0.000 1.117 84 Y CA -0.199 57.908 58.100 0.013 0.000 1.262 84 Y CB 0.076 38.556 38.460 0.032 0.000 1.043 84 Y HN 0.382 nan 8.280 nan 0.000 0.553 85 Q N 0.000 119.889 119.800 0.149 0.000 2.315 85 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 85 Q CA 0.000 55.851 55.803 0.079 0.000 1.022 85 Q CB 0.000 28.763 28.738 0.042 0.000 1.108 85 Q HN 0.000 nan 8.270 nan 0.000 0.481