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 1vcb_1_K DATA FIRST_RESID 17 DATA SEQUENCE MYVKLISSDG HEFIVKREHA LTSGTIKAML SGPXXXXXXX XNEVNFREIP DATA SEQUENCE SHVLSKVCMY FTYKVRYTNS STEIPEFPIA PEIALELLMA ANFLDC 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 17 M HA 0.000 nan 4.480 nan 0.000 0.227 17 M C 0.000 176.203 176.300 -0.162 0.000 1.140 17 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 17 M CB 0.000 32.668 32.600 0.113 0.000 1.302 18 Y N -0.288 120.017 120.300 0.009 0.000 2.662 18 Y HA 0.776 5.326 4.550 -0.000 0.000 0.335 18 Y C -0.308 175.617 175.900 0.041 0.000 1.066 18 Y CA -0.552 57.560 58.100 0.020 0.000 1.116 18 Y CB 1.819 40.291 38.460 0.019 0.000 1.308 18 Y HN 0.061 nan 8.280 nan 0.000 0.502 19 V N -1.210 118.853 119.914 0.249 0.000 3.178 19 V HA 0.636 4.756 4.120 -0.000 0.000 0.302 19 V C -1.639 174.578 176.094 0.206 0.000 1.262 19 V CA -1.337 61.072 62.300 0.182 0.000 1.030 19 V CB 2.050 33.961 31.823 0.146 0.000 1.074 19 V HN 0.724 nan 8.190 nan 0.000 0.438 20 K N 2.467 122.969 120.400 0.171 0.000 2.274 20 K HA 0.759 5.079 4.320 -0.000 0.000 0.262 20 K C -1.562 175.169 176.600 0.218 0.000 0.961 20 K CA -0.766 55.629 56.287 0.181 0.000 0.833 20 K CB 1.573 34.142 32.500 0.115 0.000 1.102 20 K HN 0.844 nan 8.250 nan 0.000 0.436 21 L N 6.356 127.774 121.223 0.325 0.000 2.305 21 L HA 0.523 4.863 4.340 -0.000 0.000 0.284 21 L C -0.421 176.726 176.870 0.462 0.000 1.013 21 L CA -0.911 54.193 54.840 0.441 0.000 0.819 21 L CB 1.377 43.767 42.059 0.551 0.000 1.227 21 L HN 0.528 nan 8.230 nan 0.000 0.417 22 I N 2.059 122.845 120.570 0.361 0.000 2.378 22 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 22 I C 0.683 177.030 176.117 0.384 0.000 0.992 22 I CA -0.367 61.120 61.300 0.311 0.000 1.154 22 I CB 2.055 40.140 38.000 0.141 0.000 1.315 22 I HN 0.703 nan 8.210 nan 0.000 0.448 23 S N 3.263 119.207 115.700 0.406 0.000 2.617 23 S HA 0.122 4.591 4.470 -0.000 0.000 0.259 23 S C 1.342 176.087 174.600 0.241 0.000 1.301 23 S CA -0.022 58.389 58.200 0.351 0.000 0.984 23 S CB 1.302 64.727 63.200 0.375 0.000 0.954 23 S HN 0.767 nan 8.310 nan 0.000 0.572 24 S N 0.657 116.474 115.700 0.195 0.000 2.356 24 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 24 S C 1.220 175.896 174.600 0.127 0.000 1.032 24 S CA 1.135 59.417 58.200 0.137 0.000 1.005 24 S CB -1.073 62.191 63.200 0.108 0.000 0.867 24 S HN 0.909 nan 8.310 nan 0.000 0.449 25 D N 0.688 121.183 120.400 0.158 0.000 2.338 25 D HA 0.222 4.862 4.640 -0.000 0.000 0.239 25 D C 1.391 177.777 176.300 0.144 0.000 1.095 25 D CA 0.710 54.801 54.000 0.152 0.000 0.888 25 D CB -0.542 40.370 40.800 0.187 0.000 0.899 25 D HN 0.695 nan 8.370 nan 0.000 0.525 26 G N -0.055 108.824 108.800 0.132 0.000 2.234 26 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.235 26 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.235 26 G C 0.111 175.021 174.900 0.017 0.000 0.997 26 G CA -0.081 45.054 45.100 0.058 0.000 0.623 26 G HN 0.565 nan 8.290 nan 0.000 0.514 27 H N 1.646 120.725 119.070 0.015 0.000 2.897 27 H HA 0.501 5.057 4.556 -0.000 0.000 0.347 27 H C 0.327 175.522 175.328 -0.222 0.000 1.068 27 H CA 0.959 56.922 56.048 -0.142 0.000 1.426 27 H CB 0.538 30.197 29.762 -0.171 0.000 1.410 27 H HN 0.468 nan 8.280 nan 0.000 0.597 28 E N 2.889 122.916 120.200 -0.288 0.000 2.165 28 E HA 0.235 4.585 4.350 -0.000 0.000 0.266 28 E C -0.998 175.354 176.600 -0.414 0.000 0.889 28 E CA -0.504 55.771 56.400 -0.210 0.000 0.756 28 E CB 1.135 30.781 29.700 -0.091 0.000 1.131 28 E HN 0.359 nan 8.360 nan 0.000 0.411 29 F N 2.947 122.982 119.950 0.141 0.000 2.388 29 F HA 0.364 4.891 4.527 -0.000 0.000 0.358 29 F C -0.072 175.813 175.800 0.140 0.000 1.122 29 F CA -0.946 57.133 58.000 0.131 0.000 1.056 29 F CB 0.565 39.640 39.000 0.125 0.000 1.155 29 F HN 0.292 nan 8.300 nan 0.000 0.461 30 I N 4.572 125.282 120.570 0.232 0.000 2.325 30 I HA 0.394 4.564 4.170 -0.000 0.000 0.291 30 I C -0.189 176.121 176.117 0.321 0.000 1.019 30 I CA -0.392 61.045 61.300 0.228 0.000 1.302 30 I CB 0.938 38.995 38.000 0.094 0.000 1.401 30 I HN 0.253 nan 8.210 nan 0.000 0.485 31 V N 5.838 125.964 119.914 0.352 0.000 3.001 31 V HA 0.440 4.560 4.120 -0.000 0.000 0.314 31 V C 0.094 176.277 176.094 0.147 0.000 1.099 31 V CA -1.366 61.110 62.300 0.293 0.000 0.989 31 V CB 2.176 34.182 31.823 0.305 0.000 1.040 31 V HN 0.543 nan 8.190 nan 0.000 0.434 32 K N 1.221 121.502 120.400 -0.197 0.000 2.355 32 K HA 0.219 4.539 4.320 -0.000 0.000 0.270 32 K C 1.118 177.597 176.600 -0.202 0.000 1.003 32 K CA -0.199 55.757 56.287 -0.553 0.000 0.957 32 K CB 0.929 32.959 32.500 -0.784 0.000 0.939 32 K HN 0.529 nan 8.250 nan 0.000 0.482 33 R N 2.136 122.527 120.500 -0.182 0.000 2.083 33 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 33 R C 1.915 178.193 176.300 -0.037 0.000 1.137 33 R CA 1.970 58.034 56.100 -0.059 0.000 0.951 33 R CB 0.046 30.314 30.300 -0.052 0.000 0.851 33 R HN 0.742 nan 8.270 nan 0.000 0.434 34 E N -0.225 119.953 120.200 -0.036 0.000 2.058 34 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 34 E C 1.783 178.417 176.600 0.057 0.000 0.997 34 E CA 1.627 58.035 56.400 0.012 0.000 0.801 34 E CB -0.864 28.864 29.700 0.046 0.000 0.746 34 E HN 0.523 nan 8.360 nan 0.000 0.450 35 H N 1.662 120.666 119.070 -0.111 0.000 2.353 35 H HA 0.019 4.575 4.556 -0.000 0.000 0.298 35 H C 2.170 177.328 175.328 -0.283 0.000 1.103 35 H CA 1.801 57.789 56.048 -0.101 0.000 1.293 35 H CB -0.650 29.140 29.762 0.047 0.000 1.372 35 H HN 0.425 nan 8.280 nan 0.000 0.501 36 A N 0.572 123.370 122.820 -0.036 0.000 2.015 36 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 36 A C 2.291 179.662 177.584 -0.356 0.000 1.163 36 A CA 0.849 52.763 52.037 -0.206 0.000 0.646 36 A CB -0.723 18.339 19.000 0.104 0.000 0.806 36 A HN 0.361 nan 8.150 nan 0.000 0.448 37 L N -0.370 120.725 121.223 -0.214 0.000 2.450 37 L HA -0.125 4.215 4.340 -0.000 0.000 0.224 37 L C 2.299 179.015 176.870 -0.257 0.000 1.149 37 L CA 1.151 55.883 54.840 -0.181 0.000 0.816 37 L CB -0.846 41.148 42.059 -0.108 0.000 0.932 37 L HN 0.299 nan 8.230 nan 0.000 0.449 38 T N -1.163 113.137 114.554 -0.424 0.000 2.897 38 T HA -0.140 4.210 4.350 -0.000 0.000 0.271 38 T C 1.104 175.610 174.700 -0.324 0.000 1.084 38 T CA 0.898 62.761 62.100 -0.396 0.000 1.123 38 T CB -0.074 68.468 68.868 -0.543 0.000 0.865 38 T HN 0.238 nan 8.240 nan 0.000 0.496 39 S N -0.025 115.438 115.700 -0.395 0.000 2.442 39 S HA 0.525 4.995 4.470 -0.000 0.000 0.297 39 S C 1.468 175.989 174.600 -0.131 0.000 1.131 39 S CA -0.504 57.584 58.200 -0.187 0.000 1.092 39 S CB 1.287 64.436 63.200 -0.086 0.000 0.998 39 S HN 0.302 nan 8.310 nan 0.000 0.478 40 G N 3.393 112.130 108.800 -0.105 0.000 2.402 40 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.216 40 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.216 40 G C 1.279 176.127 174.900 -0.086 0.000 1.162 40 G CA 1.312 46.360 45.100 -0.088 0.000 0.777 40 G HN 0.710 nan 8.290 nan 0.000 0.539 41 T N 1.548 116.026 114.554 -0.127 0.000 2.635 41 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 41 T C 2.362 177.032 174.700 -0.051 0.000 1.040 41 T CA 1.244 63.247 62.100 -0.160 0.000 1.156 41 T CB -0.226 68.413 68.868 -0.382 0.000 0.863 41 T HN 0.234 nan 8.240 nan 0.000 0.430 42 I N 0.767 121.340 120.570 0.006 0.000 2.286 42 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 42 I C 2.595 178.735 176.117 0.038 0.000 1.115 42 I CA 1.231 62.590 61.300 0.098 0.000 1.392 42 I CB -0.339 37.757 38.000 0.161 0.000 1.065 42 I HN 0.210 nan 8.210 nan 0.000 0.418 43 K N 1.156 121.548 120.400 -0.013 0.000 2.360 43 K HA -0.145 4.175 4.320 -0.000 0.000 0.201 43 K C 1.895 178.488 176.600 -0.011 0.000 1.046 43 K CA 1.275 57.549 56.287 -0.023 0.000 0.945 43 K CB 0.081 32.551 32.500 -0.049 0.000 0.750 43 K HN 0.343 nan 8.250 nan 0.000 0.464 44 A N 0.354 123.170 122.820 -0.008 0.000 1.973 44 A HA 0.080 4.400 4.320 -0.000 0.000 0.210 44 A C 1.937 179.530 177.584 0.014 0.000 1.200 44 A CA 0.146 52.182 52.037 -0.002 0.000 0.707 44 A CB -0.172 18.822 19.000 -0.011 0.000 0.862 44 A HN 0.180 nan 8.150 nan 0.000 0.461 45 M N -0.119 119.499 119.600 0.030 0.000 2.082 45 M HA -0.116 4.364 4.480 -0.000 0.000 0.258 45 M C 0.658 176.974 176.300 0.026 0.000 1.069 45 M CA 1.159 56.484 55.300 0.041 0.000 1.102 45 M CB -0.822 31.821 32.600 0.071 0.000 1.336 45 M HN 0.503 nan 8.290 nan 0.000 0.404 46 L N -4.197 117.044 121.223 0.030 0.000 2.331 46 L HA 0.808 5.148 4.340 -0.000 0.000 0.268 46 L C 0.836 177.715 176.870 0.016 0.000 1.015 46 L CA -0.104 54.750 54.840 0.023 0.000 0.807 46 L CB 0.429 42.509 42.059 0.036 0.000 1.293 46 L HN 0.441 nan 8.230 nan 0.000 0.451 47 S N -0.824 114.883 115.700 0.012 0.000 3.445 47 S HA -0.095 4.375 4.470 -0.000 0.000 0.319 47 S C 0.830 175.432 174.600 0.004 0.000 1.209 47 S CA 0.703 58.907 58.200 0.006 0.000 0.934 47 S CB -2.612 60.589 63.200 0.001 0.000 0.999 47 S HN 1.679 nan 8.310 nan 0.000 0.582 48 G N 1.163 109.967 108.800 0.006 0.000 2.299 48 G HA2 0.643 4.603 3.960 -0.000 0.000 0.256 48 G HA3 0.643 4.603 3.960 -0.000 0.000 0.256 48 G C 0.035 174.938 174.900 0.004 0.000 1.259 48 G CA 0.776 45.880 45.100 0.006 0.000 0.943 48 G HN 2.053 nan 8.290 nan 0.000 0.479 59 E N -1.074 119.147 120.200 0.036 0.000 2.299 59 E HA 0.800 5.150 4.350 -0.000 0.000 0.260 59 E C -1.313 175.285 176.600 -0.003 0.000 0.944 59 E CA -0.974 55.446 56.400 0.033 0.000 0.815 59 E CB 2.629 32.341 29.700 0.019 0.000 1.252 59 E HN 0.566 nan 8.360 nan 0.000 0.418 60 V N 1.888 121.781 119.914 -0.035 0.000 2.752 60 V HA 0.257 4.376 4.120 -0.000 0.000 0.302 60 V C -0.932 174.971 176.094 -0.320 0.000 1.133 60 V CA -1.021 61.162 62.300 -0.194 0.000 0.919 60 V CB 1.925 33.630 31.823 -0.197 0.000 1.026 60 V HN 0.571 nan 8.190 nan 0.000 0.429 61 N N 3.241 121.717 118.700 -0.374 0.000 2.417 61 N HA 0.517 5.257 4.740 -0.000 0.000 0.274 61 N C -1.585 173.690 175.510 -0.391 0.000 0.987 61 N CA -0.352 52.538 53.050 -0.267 0.000 0.912 61 N CB 1.324 39.749 38.487 -0.103 0.000 1.177 61 N HN 0.472 nan 8.380 nan 0.000 0.490 62 F N 3.068 123.078 119.950 0.102 0.000 2.303 62 F HA 0.374 4.901 4.527 -0.000 0.000 0.368 62 F C 1.447 177.273 175.800 0.043 0.000 1.105 62 F CA -0.793 57.255 58.000 0.080 0.000 1.153 62 F CB 1.122 40.184 39.000 0.104 0.000 1.362 62 F HN 0.314 nan 8.300 nan 0.000 0.511 63 R N 0.432 121.004 120.500 0.120 0.000 2.316 63 R HA -0.046 4.294 4.340 -0.000 0.000 0.202 63 R C 1.333 177.671 176.300 0.062 0.000 1.029 63 R CA 0.599 56.743 56.100 0.074 0.000 1.018 63 R CB -0.237 30.080 30.300 0.027 0.000 0.888 63 R HN 0.418 nan 8.270 nan 0.000 0.471 64 E N -0.635 119.605 120.200 0.066 0.000 2.465 64 E HA 0.247 4.597 4.350 -0.000 0.000 0.209 64 E C -0.412 176.196 176.600 0.013 0.000 0.951 64 E CA 0.151 56.556 56.400 0.008 0.000 0.997 64 E CB 0.636 30.289 29.700 -0.079 0.000 1.025 64 E HN 0.115 nan 8.360 nan 0.000 0.500 65 I N 2.443 123.046 120.570 0.055 0.000 2.321 65 I HA 0.317 4.486 4.170 -0.000 0.000 0.291 65 I C -2.240 173.889 176.117 0.021 0.000 0.998 65 I CA -2.390 58.903 61.300 -0.012 0.000 1.227 65 I CB 1.385 39.328 38.000 -0.094 0.000 1.368 65 I HN -0.143 nan 8.210 nan 0.000 0.466 66 P HA 0.223 nan 4.420 nan 0.000 0.274 66 P C 0.423 177.715 177.300 -0.013 0.000 1.256 66 P CA -0.365 62.748 63.100 0.021 0.000 0.795 66 P CB 0.772 32.496 31.700 0.041 0.000 1.038 67 S N 0.237 116.010 115.700 0.122 0.000 2.353 67 S HA -0.209 4.261 4.470 -0.000 0.000 0.222 67 S C 1.691 176.289 174.600 -0.003 0.000 1.035 67 S CA 1.571 59.838 58.200 0.112 0.000 1.025 67 S CB -1.306 61.885 63.200 -0.015 0.000 0.902 67 S HN 0.681 nan 8.310 nan 0.000 0.440 68 H N 0.422 119.467 119.070 -0.041 0.000 2.543 68 H HA 0.115 4.671 4.556 -0.000 0.000 0.286 68 H C 1.747 177.026 175.328 -0.080 0.000 1.037 68 H CA 1.001 57.015 56.048 -0.057 0.000 1.250 68 H CB -0.628 29.112 29.762 -0.037 0.000 1.373 68 H HN 0.301 nan 8.280 nan 0.000 0.580 69 V N 1.039 120.632 119.914 -0.535 0.000 2.490 69 V HA -0.076 4.044 4.120 -0.000 0.000 0.238 69 V C 2.938 178.826 176.094 -0.344 0.000 1.056 69 V CA 0.510 62.563 62.300 -0.411 0.000 1.075 69 V CB -0.533 31.045 31.823 -0.408 0.000 0.746 69 V HN 0.235 nan 8.190 nan 0.000 0.479 70 L N 1.166 122.168 121.223 -0.369 0.000 2.189 70 L HA -0.206 4.134 4.340 -0.000 0.000 0.214 70 L C 2.663 179.069 176.870 -0.773 0.000 1.097 70 L CA 1.961 56.488 54.840 -0.523 0.000 0.764 70 L CB -0.326 41.453 42.059 -0.466 0.000 0.900 70 L HN 0.631 nan 8.230 nan 0.000 0.436 71 S N -1.289 114.013 115.700 -0.664 0.000 2.383 71 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 71 S C 1.985 176.408 174.600 -0.296 0.000 1.026 71 S CA 0.467 58.346 58.200 -0.535 0.000 0.981 71 S CB -0.168 62.923 63.200 -0.182 0.000 0.818 71 S HN 0.280 nan 8.310 nan 0.000 0.472 72 K N 1.255 121.526 120.400 -0.214 0.000 2.057 72 K HA 0.100 4.420 4.320 -0.000 0.000 0.206 72 K C 2.258 178.804 176.600 -0.089 0.000 1.050 72 K CA 1.068 57.316 56.287 -0.066 0.000 0.935 72 K CB -1.034 31.451 32.500 -0.025 0.000 0.715 72 K HN 0.363 nan 8.250 nan 0.000 0.439 73 V N 1.163 120.900 119.914 -0.296 0.000 2.252 73 V HA -0.352 3.768 4.120 -0.000 0.000 0.249 73 V C 2.593 178.217 176.094 -0.783 0.000 1.056 73 V CA 1.845 63.849 62.300 -0.494 0.000 1.022 73 V CB -0.633 30.849 31.823 -0.569 0.000 0.641 73 V HN 0.298 nan 8.190 nan 0.000 0.445 74 C N -0.456 118.449 119.300 -0.659 0.000 2.429 74 C HA -0.200 4.260 4.460 -0.000 0.000 0.277 74 C C 2.852 177.748 174.990 -0.157 0.000 1.262 74 C CA 1.333 60.057 59.018 -0.489 0.000 1.733 74 C CB -1.025 26.561 27.740 -0.255 0.000 2.010 74 C HN 0.542 nan 8.230 nan 0.000 0.483 75 M N -0.742 118.830 119.600 -0.046 0.000 2.202 75 M HA -0.182 4.298 4.480 -0.000 0.000 0.262 75 M C 2.146 178.592 176.300 0.242 0.000 1.063 75 M CA 1.867 57.248 55.300 0.136 0.000 1.097 75 M CB -0.617 32.083 32.600 0.166 0.000 1.382 75 M HN 0.541 nan 8.290 nan 0.000 0.413 76 Y N 0.531 120.847 120.300 0.026 0.000 2.242 76 Y HA -0.208 4.342 4.550 -0.000 0.000 0.291 76 Y C 1.829 177.814 175.900 0.142 0.000 1.137 76 Y CA 1.414 59.412 58.100 -0.171 0.000 1.181 76 Y CB -0.149 38.022 38.460 -0.482 0.000 0.989 76 Y HN 0.028 nan 8.280 nan 0.000 0.527 77 F N 0.266 120.208 119.950 -0.013 0.000 2.171 77 F HA -0.186 4.341 4.527 -0.000 0.000 0.300 77 F C 2.794 178.482 175.800 -0.186 0.000 1.090 77 F CA 1.587 59.537 58.000 -0.083 0.000 1.293 77 F CB -1.745 37.295 39.000 0.066 0.000 1.013 77 F HN 0.233 nan 8.300 nan 0.000 0.486 78 T N -2.409 112.242 114.554 0.161 0.000 2.857 78 T HA -0.236 4.114 4.350 -0.000 0.000 0.266 78 T C 1.953 176.619 174.700 -0.056 0.000 1.048 78 T CA 1.098 63.234 62.100 0.061 0.000 1.139 78 T CB -1.254 67.743 68.868 0.215 0.000 0.874 78 T HN 0.283 nan 8.240 nan 0.000 0.455 79 Y N 2.606 122.837 120.300 -0.115 0.000 2.097 79 Y HA -0.081 4.469 4.550 -0.000 0.000 0.282 79 Y C 2.608 178.377 175.900 -0.219 0.000 1.152 79 Y CA 2.034 60.078 58.100 -0.093 0.000 1.136 79 Y CB -0.337 38.127 38.460 0.008 0.000 0.975 79 Y HN 0.017 nan 8.280 nan 0.000 0.498 80 K N 0.267 120.432 120.400 -0.392 0.000 2.002 80 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 80 K C 2.030 178.415 176.600 -0.357 0.000 1.048 80 K CA 1.869 57.882 56.287 -0.457 0.000 0.930 80 K CB -0.833 31.360 32.500 -0.512 0.000 0.714 80 K HN 0.351 nan 8.250 nan 0.000 0.438 81 V N 1.504 121.192 119.914 -0.376 0.000 2.594 81 V HA -0.188 3.932 4.120 -0.000 0.000 0.253 81 V C 2.608 178.495 176.094 -0.345 0.000 1.069 81 V CA 1.928 63.997 62.300 -0.386 0.000 1.082 81 V CB -0.549 30.891 31.823 -0.637 0.000 0.680 81 V HN 0.318 nan 8.190 nan 0.000 0.469 82 R N -0.667 119.583 120.500 -0.417 0.000 2.100 82 R HA -0.039 4.301 4.340 -0.000 0.000 0.220 82 R C 1.835 177.804 176.300 -0.552 0.000 1.091 82 R CA 1.623 57.418 56.100 -0.510 0.000 0.986 82 R CB -0.321 29.567 30.300 -0.686 0.000 0.888 82 R HN 0.497 nan 8.270 nan 0.000 0.444 83 Y N 0.075 120.189 120.300 -0.309 0.000 2.507 83 Y HA 0.240 4.790 4.550 -0.000 0.000 0.263 83 Y C 0.477 176.239 175.900 -0.229 0.000 1.093 83 Y CA 0.457 58.382 58.100 -0.293 0.000 1.285 83 Y CB -0.368 37.820 38.460 -0.453 0.000 1.115 83 Y HN -0.015 nan 8.280 nan 0.000 0.533 84 T N -0.482 114.014 114.554 -0.096 0.000 2.940 84 T HA 0.031 4.381 4.350 -0.000 0.000 0.309 84 T C 0.241 174.911 174.700 -0.050 0.000 1.056 84 T CA -0.277 61.779 62.100 -0.073 0.000 1.137 84 T CB 0.111 68.926 68.868 -0.090 0.000 0.976 84 T HN 0.367 nan 8.240 nan 0.000 0.547 85 N N -0.016 118.664 118.700 -0.033 0.000 2.671 85 N HA -0.160 4.580 4.740 -0.000 0.000 0.261 85 N C -0.793 174.707 175.510 -0.016 0.000 1.053 85 N CA 1.167 54.202 53.050 -0.025 0.000 0.732 85 N CB -1.246 37.222 38.487 -0.032 0.000 0.887 85 N HN 0.915 nan 8.380 nan 0.000 0.546 86 S N -1.212 114.488 115.700 0.001 0.000 2.571 86 S HA 0.563 5.032 4.470 -0.000 0.000 0.284 86 S C 1.059 175.669 174.600 0.017 0.000 1.128 86 S CA -0.032 58.180 58.200 0.021 0.000 0.970 86 S CB 1.024 64.269 63.200 0.074 0.000 1.039 86 S HN 0.347 nan 8.310 nan 0.000 0.485 87 S N 2.524 118.232 115.700 0.013 0.000 2.428 87 S HA -0.016 4.454 4.470 -0.000 0.000 0.230 87 S C 1.073 175.679 174.600 0.010 0.000 1.014 87 S CA 0.953 59.157 58.200 0.007 0.000 0.957 87 S CB -1.124 62.080 63.200 0.005 0.000 0.784 87 S HN 1.065 nan 8.310 nan 0.000 0.499 88 T N 1.472 116.043 114.554 0.029 0.000 2.867 88 T HA 0.187 4.537 4.350 -0.000 0.000 0.297 88 T C -0.069 174.632 174.700 0.001 0.000 0.989 88 T CA -0.555 61.566 62.100 0.035 0.000 1.159 88 T CB 0.207 69.124 68.868 0.081 0.000 0.928 88 T HN 0.538 nan 8.240 nan 0.000 0.538 89 E N 2.798 122.984 120.200 -0.022 0.000 2.760 89 E HA -0.048 4.302 4.350 -0.000 0.000 0.268 89 E C -0.563 175.937 176.600 -0.167 0.000 0.935 89 E CA 0.059 56.420 56.400 -0.065 0.000 0.960 89 E CB 0.257 29.933 29.700 -0.041 0.000 0.931 89 E HN 0.673 nan 8.360 nan 0.000 0.483 90 I N 6.847 127.283 120.570 -0.224 0.000 2.336 90 I HA 0.289 4.459 4.170 -0.000 0.000 0.292 90 I C -1.574 174.387 176.117 -0.261 0.000 0.991 90 I CA -2.073 58.966 61.300 -0.436 0.000 1.227 90 I CB 1.293 39.075 38.000 -0.364 0.000 1.366 90 I HN 0.572 nan 8.210 nan 0.000 0.466 91 P HA 0.224 nan 4.420 nan 0.000 0.276 91 P C -0.706 176.645 177.300 0.085 0.000 1.244 91 P CA -0.475 62.598 63.100 -0.044 0.000 0.801 91 P CB 1.108 32.812 31.700 0.008 0.000 1.006 92 E N 0.470 120.705 120.200 0.058 0.000 2.392 92 E HA 0.128 4.478 4.350 -0.000 0.000 0.264 92 E C -1.128 175.487 176.600 0.024 0.000 1.024 92 E CA -0.204 56.238 56.400 0.070 0.000 0.903 92 E CB -0.023 29.687 29.700 0.016 0.000 0.963 92 E HN 0.273 nan 8.360 nan 0.000 0.432 93 F N 6.759 126.619 119.950 -0.150 0.000 2.413 93 F HA 0.347 4.874 4.527 -0.000 0.000 0.359 93 F C -1.852 173.849 175.800 -0.165 0.000 1.122 93 F CA -2.351 55.432 58.000 -0.362 0.000 1.160 93 F CB 0.527 39.247 39.000 -0.465 0.000 1.146 93 F HN 0.341 nan 8.300 nan 0.000 0.514 94 P HA 0.346 nan 4.420 nan 0.000 0.279 94 P C -1.028 176.011 177.300 -0.436 0.000 1.239 94 P CA -0.109 62.737 63.100 -0.423 0.000 0.789 94 P CB 1.801 33.289 31.700 -0.352 0.000 0.933 95 I N 1.434 121.891 120.570 -0.188 0.000 2.534 95 I HA 0.339 4.509 4.170 -0.000 0.000 0.286 95 I C 0.221 176.299 176.117 -0.066 0.000 1.094 95 I CA -1.030 60.209 61.300 -0.101 0.000 1.055 95 I CB 2.029 40.029 38.000 0.001 0.000 1.225 95 I HN 0.375 nan 8.210 nan 0.000 0.435 96 A N 7.406 130.190 122.820 -0.059 0.000 2.386 96 A HA 0.452 4.772 4.320 -0.000 0.000 0.248 96 A C -1.770 175.803 177.584 -0.018 0.000 1.082 96 A CA -0.945 51.069 52.037 -0.037 0.000 0.789 96 A CB -0.021 18.961 19.000 -0.031 0.000 1.025 96 A HN 0.566 nan 8.150 nan 0.000 0.490 97 P HA -0.188 nan 4.420 nan 0.000 0.216 97 P C 0.710 178.011 177.300 0.002 0.000 1.153 97 P CA 1.757 64.853 63.100 -0.007 0.000 0.858 97 P CB 0.138 31.833 31.700 -0.009 0.000 0.789 98 E N -1.100 119.103 120.200 0.005 0.000 2.268 98 E HA -0.085 4.265 4.350 -0.000 0.000 0.195 98 E C 1.804 178.433 176.600 0.049 0.000 0.995 98 E CA 0.814 57.224 56.400 0.017 0.000 0.836 98 E CB -0.771 28.932 29.700 0.006 0.000 0.763 98 E HN 0.334 nan 8.360 nan 0.000 0.491 99 I N 0.060 120.658 120.570 0.047 0.000 3.427 99 I HA 0.027 4.196 4.170 -0.000 0.000 0.288 99 I C 2.062 178.187 176.117 0.014 0.000 1.249 99 I CA 0.246 61.580 61.300 0.057 0.000 1.421 99 I CB -0.032 37.993 38.000 0.042 0.000 1.086 99 I HN 0.088 nan 8.210 nan 0.000 0.448 100 A N 1.686 124.511 122.820 0.008 0.000 1.869 100 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 100 A C 2.235 179.814 177.584 -0.007 0.000 1.203 100 A CA 1.742 53.778 52.037 -0.001 0.000 0.638 100 A CB -0.956 18.044 19.000 0.000 0.000 0.831 100 A HN 0.371 nan 8.150 nan 0.000 0.450 101 L N -1.080 120.143 121.223 0.000 0.000 2.046 101 L HA -0.222 4.117 4.340 -0.000 0.000 0.208 101 L C 2.627 179.490 176.870 -0.011 0.000 1.077 101 L CA 1.861 56.699 54.840 -0.003 0.000 0.747 101 L CB -0.578 41.484 42.059 0.004 0.000 0.896 101 L HN 0.502 nan 8.230 nan 0.000 0.432 102 E N -0.241 119.953 120.200 -0.011 0.000 2.158 102 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 102 E C 2.310 178.867 176.600 -0.071 0.000 0.982 102 E CA 0.502 56.880 56.400 -0.038 0.000 0.823 102 E CB 0.023 29.699 29.700 -0.041 0.000 0.766 102 E HN 0.389 nan 8.360 nan 0.000 0.468 103 L N 1.160 122.340 121.223 -0.072 0.000 2.083 103 L HA -0.158 4.182 4.340 -0.000 0.000 0.209 103 L C 2.371 179.192 176.870 -0.081 0.000 1.083 103 L CA 0.866 55.651 54.840 -0.092 0.000 0.752 103 L CB -0.156 41.863 42.059 -0.066 0.000 0.899 103 L HN 0.289 nan 8.230 nan 0.000 0.433 104 L N -0.460 120.730 121.223 -0.055 0.000 1.990 104 L HA -0.326 4.014 4.340 -0.000 0.000 0.213 104 L C 2.662 179.511 176.870 -0.036 0.000 1.072 104 L CA 1.815 56.627 54.840 -0.047 0.000 0.755 104 L CB -0.126 41.917 42.059 -0.028 0.000 0.889 104 L HN 0.319 nan 8.230 nan 0.000 0.432 105 M N -1.079 118.506 119.600 -0.025 0.000 2.159 105 M HA -0.176 4.304 4.480 -0.000 0.000 0.263 105 M C 2.353 178.663 176.300 0.016 0.000 1.063 105 M CA 1.676 56.974 55.300 -0.004 0.000 1.110 105 M CB -0.540 32.052 32.600 -0.013 0.000 1.374 105 M HN 0.394 nan 8.290 nan 0.000 0.411 106 A N 0.601 123.405 122.820 -0.026 0.000 1.898 106 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 106 A C 2.418 179.993 177.584 -0.014 0.000 1.181 106 A CA 1.816 53.839 52.037 -0.024 0.000 0.620 106 A CB -0.898 18.030 19.000 -0.119 0.000 0.819 106 A HN 0.475 nan 8.150 nan 0.000 0.442 107 A N 0.216 122.992 122.820 -0.073 0.000 1.933 107 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 107 A C 1.983 179.530 177.584 -0.061 0.000 1.175 107 A CA 2.119 54.090 52.037 -0.109 0.000 0.628 107 A CB -0.719 18.182 19.000 -0.166 0.000 0.814 107 A HN 0.576 nan 8.150 nan 0.000 0.444 108 N N -1.035 117.656 118.700 -0.015 0.000 2.166 108 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 108 N C 1.338 176.882 175.510 0.056 0.000 1.019 108 N CA 1.732 54.789 53.050 0.013 0.000 0.856 108 N CB -0.449 38.056 38.487 0.030 0.000 0.993 108 N HN 0.426 nan 8.380 nan 0.000 0.426 109 F N 0.619 120.546 119.950 -0.038 0.000 2.259 109 F HA 0.164 4.691 4.527 -0.000 0.000 0.298 109 F C 1.615 177.414 175.800 -0.001 0.000 1.088 109 F CA 0.868 58.861 58.000 -0.013 0.000 1.358 109 F CB -0.163 38.832 39.000 -0.009 0.000 1.040 109 F HN 0.027 nan 8.300 nan 0.000 0.505 110 L N 0.005 121.069 121.223 -0.266 0.000 2.492 110 L HA 0.000 4.340 4.340 -0.000 0.000 0.223 110 L C 0.159 176.911 176.870 -0.197 0.000 1.132 110 L CA 0.873 55.531 54.840 -0.302 0.000 0.850 110 L CB -0.792 41.201 42.059 -0.110 0.000 0.966 110 L HN 0.140 nan 8.230 nan 0.000 0.454 111 D N 0.316 120.624 120.400 -0.153 0.000 2.828 111 D HA -0.186 4.454 4.640 -0.000 0.000 0.241 111 D C -0.397 175.857 176.300 -0.076 0.000 1.142 111 D CA 0.714 54.651 54.000 -0.105 0.000 0.755 111 D CB -0.869 39.863 40.800 -0.113 0.000 1.014 111 D HN 0.469 nan 8.370 nan 0.000 0.420 112 C N 0.000 119.255 119.300 -0.075 0.000 2.653 112 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 112 C CA 0.000 58.986 59.018 -0.053 0.000 1.963 112 C CB 0.000 27.771 27.740 0.052 0.000 2.134 112 C HN 0.000 nan 8.230 nan 0.000 0.568