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 1urn_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPETRPNHT IYINNLNEKI KKDELKKSLH AIFSRFGQIL DILVSRSLKM DATA SEQUENCE RGQAFVIFKE VSSATNALRS MQGFPFYDKP MRIQYAKTDS DIIAKM 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.004 0.000 1.274 2 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 2 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 3 V N 0.426 120.343 119.914 0.006 0.000 2.963 3 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 3 V C -1.974 174.128 176.094 0.014 0.000 1.077 3 V CA -1.318 60.988 62.300 0.011 0.000 1.124 3 V CB -0.418 31.413 31.823 0.013 0.000 0.987 3 V HN 0.742 nan 8.190 nan 0.000 0.487 4 P HA 0.103 nan 4.420 nan 0.000 0.261 4 P C -0.452 176.869 177.300 0.036 0.000 1.173 4 P CA 0.338 63.453 63.100 0.024 0.000 0.760 4 P CB 0.236 31.949 31.700 0.021 0.000 0.783 5 E N 2.121 122.348 120.200 0.045 0.000 2.166 5 E HA 0.123 4.473 4.350 -0.000 0.000 0.279 5 E C 0.461 177.162 176.600 0.168 0.000 1.095 5 E CA 0.018 56.468 56.400 0.083 0.000 0.888 5 E CB -0.213 29.532 29.700 0.075 0.000 1.041 5 E HN 0.431 nan 8.360 nan 0.000 0.414 6 T N 1.484 116.140 114.554 0.169 0.000 3.085 6 T HA 0.213 4.563 4.350 -0.000 0.000 0.264 6 T C 0.717 175.565 174.700 0.246 0.000 1.019 6 T CA -0.516 61.742 62.100 0.263 0.000 0.910 6 T CB -0.016 68.934 68.868 0.138 0.000 1.059 6 T HN 0.281 nan 8.240 nan 0.000 0.542 7 R N 2.494 123.055 120.500 0.102 0.000 2.234 7 R HA 0.353 4.693 4.340 -0.000 0.000 0.324 7 R C -2.770 173.250 176.300 -0.467 0.000 1.054 7 R CA -2.063 53.975 56.100 -0.102 0.000 0.912 7 R CB 0.214 30.478 30.300 -0.061 0.000 1.030 7 R HN 0.091 nan 8.270 nan 0.000 0.455 8 P HA -0.095 nan 4.420 nan 0.000 0.264 8 P C -1.102 175.747 177.300 -0.751 0.000 1.179 8 P CA 0.373 62.637 63.100 -1.393 0.000 0.763 8 P CB 0.475 31.756 31.700 -0.699 0.000 0.806 9 N N 0.991 119.316 118.700 -0.624 0.000 2.494 9 N HA 0.119 4.858 4.740 -0.000 0.000 0.270 9 N C 0.466 175.999 175.510 0.038 0.000 1.285 9 N CA -0.435 52.547 53.050 -0.113 0.000 0.812 9 N CB 0.834 39.358 38.487 0.061 0.000 1.557 9 N HN 0.315 nan 8.380 nan 0.000 0.487 10 H N -0.138 118.982 119.070 0.084 0.000 2.456 10 H HA 0.057 4.612 4.556 -0.000 0.000 0.296 10 H C 0.095 175.571 175.328 0.248 0.000 1.079 10 H CA 1.401 57.542 56.048 0.155 0.000 1.322 10 H CB 0.314 30.145 29.762 0.116 0.000 1.388 10 H HN 0.280 nan 8.280 nan 0.000 0.538 11 T N 2.249 117.009 114.554 0.344 0.000 2.795 11 T HA 0.410 4.759 4.350 -0.000 0.000 0.282 11 T C 0.262 175.142 174.700 0.301 0.000 0.980 11 T CA -0.699 61.578 62.100 0.295 0.000 1.012 11 T CB 1.056 70.090 68.868 0.276 0.000 0.936 11 T HN 0.201 nan 8.240 nan 0.000 0.457 12 I N 0.832 121.515 120.570 0.188 0.000 2.437 12 I HA 0.629 4.799 4.170 -0.000 0.000 0.298 12 I C -0.982 175.121 176.117 -0.024 0.000 0.984 12 I CA -1.274 60.057 61.300 0.052 0.000 1.214 12 I CB 1.121 39.059 38.000 -0.103 0.000 1.365 12 I HN 0.555 nan 8.210 nan 0.000 0.469 13 Y N 6.860 127.044 120.300 -0.193 0.000 2.342 13 Y HA 0.689 5.239 4.550 -0.000 0.000 0.338 13 Y C -0.991 174.721 175.900 -0.314 0.000 0.965 13 Y CA -0.772 57.097 58.100 -0.384 0.000 1.159 13 Y CB 1.003 39.268 38.460 -0.325 0.000 1.157 13 Y HN 0.527 nan 8.280 nan 0.000 0.486 14 I N 7.676 127.749 120.570 -0.829 0.000 2.377 14 I HA 0.383 4.553 4.170 -0.000 0.000 0.293 14 I C -0.616 175.067 176.117 -0.723 0.000 0.987 14 I CA -0.720 60.233 61.300 -0.578 0.000 1.185 14 I CB 1.419 39.214 38.000 -0.342 0.000 1.341 14 I HN 0.725 nan 8.210 nan 0.000 0.455 15 N N 4.058 122.500 118.700 -0.431 0.000 3.102 15 N HA 0.326 5.065 4.740 -0.000 0.000 0.299 15 N C -0.161 175.297 175.510 -0.087 0.000 1.482 15 N CA -0.894 51.987 53.050 -0.281 0.000 0.785 15 N CB 0.672 39.038 38.487 -0.201 0.000 1.680 15 N HN 0.559 nan 8.380 nan 0.000 0.594 16 N N -1.691 116.994 118.700 -0.025 0.000 2.776 16 N HA -0.145 4.594 4.740 -0.000 0.000 0.249 16 N C -1.457 174.090 175.510 0.061 0.000 1.111 16 N CA 0.517 53.581 53.050 0.023 0.000 0.711 16 N CB -1.525 36.981 38.487 0.032 0.000 1.065 16 N HN 0.556 nan 8.380 nan 0.000 0.556 17 L N 0.254 121.511 121.223 0.057 0.000 2.334 17 L HA 0.307 4.647 4.340 -0.000 0.000 0.277 17 L C 1.024 177.942 176.870 0.081 0.000 1.075 17 L CA -0.819 54.097 54.840 0.126 0.000 0.804 17 L CB 0.800 42.928 42.059 0.115 0.000 1.174 17 L HN 0.209 nan 8.230 nan 0.000 0.438 18 N N 2.317 121.070 118.700 0.088 0.000 2.429 18 N HA -0.076 4.663 4.740 -0.000 0.000 0.271 18 N C 0.694 176.177 175.510 -0.045 0.000 1.272 18 N CA 0.459 53.517 53.050 0.012 0.000 0.921 18 N CB 0.687 39.173 38.487 -0.001 0.000 1.128 18 N HN 0.582 nan 8.380 nan 0.000 0.481 19 E N 1.676 121.859 120.200 -0.028 0.000 2.409 19 E HA -0.171 4.178 4.350 -0.000 0.000 0.198 19 E C 1.405 177.969 176.600 -0.060 0.000 1.024 19 E CA 0.652 57.032 56.400 -0.034 0.000 0.861 19 E CB 0.197 29.890 29.700 -0.012 0.000 0.788 19 E HN 0.678 nan 8.360 nan 0.000 0.521 20 K N 0.242 120.591 120.400 -0.086 0.000 2.296 20 K HA 0.017 4.337 4.320 -0.000 0.000 0.200 20 K C 0.832 177.337 176.600 -0.159 0.000 1.048 20 K CA 0.213 56.439 56.287 -0.102 0.000 0.966 20 K CB -0.417 32.027 32.500 -0.093 0.000 0.754 20 K HN 0.002 nan 8.250 nan 0.000 0.466 21 I N 2.792 123.215 120.570 -0.245 0.000 2.517 21 I HA 0.265 4.435 4.170 -0.000 0.000 0.285 21 I C 0.490 176.506 176.117 -0.167 0.000 1.106 21 I CA -0.700 60.402 61.300 -0.330 0.000 1.402 21 I CB 0.002 37.657 38.000 -0.575 0.000 1.399 21 I HN 0.266 nan 8.210 nan 0.000 0.535 22 K N 4.871 125.193 120.400 -0.129 0.000 2.219 22 K HA 0.054 4.374 4.320 -0.000 0.000 0.258 22 K C 1.242 177.818 176.600 -0.039 0.000 1.008 22 K CA -0.371 55.877 56.287 -0.065 0.000 0.928 22 K CB 1.130 33.600 32.500 -0.050 0.000 0.983 22 K HN 0.428 nan 8.250 nan 0.000 0.484 23 K N 1.469 121.861 120.400 -0.013 0.000 2.034 23 K HA -0.274 4.046 4.320 -0.000 0.000 0.214 23 K C 0.863 177.475 176.600 0.021 0.000 1.051 23 K CA 2.237 58.530 56.287 0.011 0.000 0.931 23 K CB 0.040 32.548 32.500 0.014 0.000 0.715 23 K HN 0.523 nan 8.250 nan 0.000 0.446 24 D N 0.177 120.585 120.400 0.013 0.000 2.097 24 D HA -0.178 4.462 4.640 -0.000 0.000 0.195 24 D C 1.846 178.167 176.300 0.035 0.000 0.989 24 D CA 1.129 55.142 54.000 0.021 0.000 0.827 24 D CB -0.198 40.608 40.800 0.011 0.000 0.966 24 D HN 0.447 nan 8.370 nan 0.000 0.456 25 E N 0.036 120.250 120.200 0.023 0.000 2.072 25 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 25 E C 2.124 178.781 176.600 0.095 0.000 0.985 25 E CA 0.347 56.773 56.400 0.044 0.000 0.801 25 E CB -0.032 29.666 29.700 -0.003 0.000 0.750 25 E HN 0.054 nan 8.360 nan 0.000 0.452 26 L N 1.543 122.807 121.223 0.068 0.000 2.017 26 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 26 L C 2.094 179.087 176.870 0.205 0.000 1.073 26 L CA 1.902 56.833 54.840 0.151 0.000 0.745 26 L CB -0.281 41.833 42.059 0.092 0.000 0.894 26 L HN -0.035 nan 8.230 nan 0.000 0.432 27 K N -0.639 119.843 120.400 0.137 0.000 2.057 27 K HA -0.233 4.087 4.320 -0.000 0.000 0.207 27 K C 2.237 178.938 176.600 0.168 0.000 1.049 27 K CA 1.732 58.100 56.287 0.135 0.000 0.931 27 K CB -0.179 32.372 32.500 0.085 0.000 0.714 27 K HN 0.272 nan 8.250 nan 0.000 0.440 28 K N 0.438 120.922 120.400 0.141 0.000 2.057 28 K HA -0.076 4.244 4.320 -0.000 0.000 0.206 28 K C 2.111 178.833 176.600 0.204 0.000 1.050 28 K CA 1.425 57.795 56.287 0.138 0.000 0.935 28 K CB 0.085 32.638 32.500 0.089 0.000 0.715 28 K HN -0.049 nan 8.250 nan 0.000 0.439 29 S N 1.075 116.929 115.700 0.257 0.000 2.383 29 S HA -0.036 4.433 4.470 -0.000 0.000 0.227 29 S C 1.804 176.600 174.600 0.327 0.000 1.026 29 S CA 0.845 59.244 58.200 0.332 0.000 0.981 29 S CB -0.107 63.406 63.200 0.522 0.000 0.818 29 S HN 0.238 nan 8.310 nan 0.000 0.472 30 L N 0.583 122.010 121.223 0.340 0.000 2.056 30 L HA -0.122 4.218 4.340 -0.000 0.000 0.207 30 L C 2.615 179.666 176.870 0.302 0.000 1.078 30 L CA 1.365 56.387 54.840 0.304 0.000 0.749 30 L CB -0.635 41.584 42.059 0.266 0.000 0.901 30 L HN 0.428 nan 8.230 nan 0.000 0.433 31 H N 0.423 119.590 119.070 0.163 0.000 2.353 31 H HA -0.159 4.396 4.556 -0.000 0.000 0.300 31 H C 2.107 177.497 175.328 0.103 0.000 1.090 31 H CA 1.706 57.827 56.048 0.122 0.000 1.327 31 H CB 0.298 30.105 29.762 0.074 0.000 1.383 31 H HN 0.324 nan 8.280 nan 0.000 0.508 32 A N 0.698 123.656 122.820 0.229 0.000 1.940 32 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 32 A C 2.739 180.312 177.584 -0.019 0.000 1.176 32 A CA 1.570 53.679 52.037 0.120 0.000 0.631 32 A CB -0.657 18.407 19.000 0.107 0.000 0.814 32 A HN 0.429 nan 8.150 nan 0.000 0.446 33 I N -2.518 117.999 120.570 -0.088 0.000 2.400 33 I HA -0.090 4.080 4.170 -0.000 0.000 0.248 33 I C 1.799 177.712 176.117 -0.339 0.000 1.109 33 I CA 0.898 62.007 61.300 -0.318 0.000 1.425 33 I CB -0.126 37.545 38.000 -0.547 0.000 1.094 33 I HN 0.271 nan 8.210 nan 0.000 0.425 34 F N 0.446 120.418 119.950 0.038 0.000 2.710 34 F HA -0.064 4.463 4.527 -0.000 0.000 0.298 34 F C 2.720 178.662 175.800 0.236 0.000 1.137 34 F CA 0.772 58.936 58.000 0.273 0.000 1.444 34 F CB -0.522 38.603 39.000 0.208 0.000 1.111 34 F HN 0.066 nan 8.300 nan 0.000 0.580 35 S N 1.212 116.956 115.700 0.073 0.000 2.474 35 S HA -0.208 4.262 4.470 -0.000 0.000 0.235 35 S C 2.016 176.598 174.600 -0.031 0.000 0.997 35 S CA 0.738 58.926 58.200 -0.020 0.000 0.949 35 S CB -0.675 62.428 63.200 -0.161 0.000 0.766 35 S HN 0.602 nan 8.310 nan 0.000 0.517 36 R N -0.412 119.964 120.500 -0.207 0.000 2.316 36 R HA 0.121 4.460 4.340 -0.000 0.000 0.202 36 R C 0.811 176.790 176.300 -0.535 0.000 1.029 36 R CA 0.818 56.675 56.100 -0.405 0.000 1.018 36 R CB -0.619 29.324 30.300 -0.596 0.000 0.888 36 R HN 0.501 nan 8.270 nan 0.000 0.471 37 F N 0.671 120.651 119.950 0.050 0.000 2.714 37 F HA 0.417 4.944 4.527 -0.001 0.000 0.294 37 F C 1.317 177.093 175.800 -0.039 0.000 1.120 37 F CA 0.617 58.599 58.000 -0.030 0.000 1.398 37 F CB 0.920 39.845 39.000 -0.125 0.000 1.120 37 F HN 0.312 nan 8.300 nan 0.000 0.589 38 G N -0.504 108.434 108.800 0.230 0.000 2.343 38 G HA2 0.181 4.141 3.960 -0.000 0.000 0.289 38 G HA3 0.181 4.141 3.960 -0.000 0.000 0.289 38 G C -1.801 173.286 174.900 0.313 0.000 1.295 38 G CA -1.042 44.189 45.100 0.218 0.000 0.869 38 G HN -0.218 nan 8.290 nan 0.000 0.522 39 Q N 0.374 120.337 119.800 0.271 0.000 2.296 39 Q HA 0.556 4.896 4.340 -0.000 0.000 0.263 39 Q C 0.244 176.366 176.000 0.204 0.000 1.026 39 Q CA -0.112 55.812 55.803 0.202 0.000 0.912 39 Q CB 0.322 29.152 28.738 0.153 0.000 1.198 39 Q HN 0.415 nan 8.270 nan 0.000 0.407 40 I N 5.522 126.125 120.570 0.055 0.000 2.371 40 I HA -0.005 4.164 4.170 -0.000 0.000 0.290 40 I C 1.075 177.181 176.117 -0.019 0.000 1.028 40 I CA -0.147 61.067 61.300 -0.144 0.000 1.345 40 I CB 0.817 38.639 38.000 -0.297 0.000 1.407 40 I HN 0.610 nan 8.210 nan 0.000 0.501 41 L N 4.067 125.268 121.223 -0.036 0.000 2.131 41 L HA 0.116 4.456 4.340 -0.000 0.000 0.206 41 L C 0.403 177.273 176.870 -0.000 0.000 1.087 41 L CA 1.029 55.871 54.840 0.004 0.000 0.767 41 L CB -0.136 41.924 42.059 0.002 0.000 0.917 41 L HN 0.683 nan 8.230 nan 0.000 0.441 42 D N -1.981 118.402 120.400 -0.027 0.000 2.755 42 D HA 0.403 5.043 4.640 -0.000 0.000 0.277 42 D C -1.532 174.757 176.300 -0.018 0.000 1.261 42 D CA -0.444 53.555 54.000 -0.002 0.000 0.759 42 D CB 1.672 42.469 40.800 -0.005 0.000 1.279 42 D HN -0.165 nan 8.370 nan 0.000 0.420 43 I N 1.770 122.351 120.570 0.018 0.000 2.468 43 I HA 0.324 4.494 4.170 -0.000 0.000 0.285 43 I C -0.619 175.532 176.117 0.058 0.000 1.039 43 I CA -0.625 60.690 61.300 0.024 0.000 1.074 43 I CB 1.664 39.689 38.000 0.041 0.000 1.228 43 I HN 0.168 nan 8.210 nan 0.000 0.436 44 L N 7.007 128.291 121.223 0.103 0.000 2.272 44 L HA 0.650 4.990 4.340 -0.000 0.000 0.289 44 L C -0.675 176.301 176.870 0.176 0.000 1.032 44 L CA -0.801 54.110 54.840 0.119 0.000 0.810 44 L CB 1.552 43.658 42.059 0.079 0.000 1.205 44 L HN 0.270 nan 8.230 nan 0.000 0.422 45 V N 2.188 122.172 119.914 0.116 0.000 2.638 45 V HA 0.503 4.622 4.120 -0.000 0.000 0.306 45 V C -0.387 175.757 176.094 0.083 0.000 1.052 45 V CA -0.403 61.960 62.300 0.104 0.000 0.885 45 V CB 2.250 34.117 31.823 0.073 0.000 0.999 45 V HN 0.811 nan 8.190 nan 0.000 0.424 46 S N 4.052 119.805 115.700 0.088 0.000 2.547 46 S HA 0.557 5.027 4.470 -0.000 0.000 0.281 46 S C 0.109 174.741 174.600 0.054 0.000 1.118 46 S CA -0.752 57.487 58.200 0.066 0.000 0.947 46 S CB 1.717 64.962 63.200 0.074 0.000 1.053 46 S HN 0.708 nan 8.310 nan 0.000 0.482 47 R N 1.921 122.443 120.500 0.035 0.000 2.427 47 R HA 0.179 4.519 4.340 -0.000 0.000 0.262 47 R C 0.870 177.185 176.300 0.026 0.000 0.943 47 R CA -0.005 56.110 56.100 0.025 0.000 1.081 47 R CB 0.264 30.571 30.300 0.012 0.000 1.166 47 R HN 0.760 nan 8.270 nan 0.000 0.534 48 S N 0.237 115.957 115.700 0.033 0.000 2.592 48 S HA -0.053 4.416 4.470 -0.000 0.000 0.256 48 S C 1.312 175.932 174.600 0.033 0.000 1.369 48 S CA -0.558 57.661 58.200 0.030 0.000 0.984 48 S CB 0.765 63.985 63.200 0.034 0.000 0.919 48 S HN 0.200 nan 8.310 nan 0.000 0.576 49 L N 0.956 122.197 121.223 0.029 0.000 2.042 49 L HA -0.029 4.311 4.340 -0.000 0.000 0.210 49 L C 2.561 179.454 176.870 0.039 0.000 1.076 49 L CA 2.173 57.030 54.840 0.029 0.000 0.749 49 L CB -0.866 41.207 42.059 0.023 0.000 0.893 49 L HN 0.937 nan 8.230 nan 0.000 0.432 50 K N -1.410 119.017 120.400 0.046 0.000 2.116 50 K HA -0.084 4.236 4.320 -0.000 0.000 0.203 50 K C 1.489 178.141 176.600 0.086 0.000 1.052 50 K CA 1.106 57.429 56.287 0.060 0.000 0.952 50 K CB 0.070 32.604 32.500 0.056 0.000 0.729 50 K HN 0.297 nan 8.250 nan 0.000 0.446 51 M N 1.884 121.537 119.600 0.088 0.000 2.428 51 M HA 0.070 4.550 4.480 -0.000 0.000 0.239 51 M C 0.173 176.527 176.300 0.090 0.000 1.121 51 M CA 0.115 55.488 55.300 0.122 0.000 1.019 51 M CB -0.051 32.634 32.600 0.142 0.000 1.485 51 M HN 0.077 nan 8.290 nan 0.000 0.484 52 R N -0.029 120.507 120.500 0.060 0.000 2.641 52 R HA 0.440 4.780 4.340 -0.000 0.000 0.269 52 R C 0.920 177.236 176.300 0.027 0.000 1.074 52 R CA 0.742 56.864 56.100 0.037 0.000 1.133 52 R CB -0.091 30.224 30.300 0.025 0.000 1.029 52 R HN 0.289 nan 8.270 nan 0.000 0.488 53 G N 0.469 109.275 108.800 0.010 0.000 2.155 53 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.257 53 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.257 53 G C -0.359 174.513 174.900 -0.045 0.000 0.983 53 G CA 0.636 45.735 45.100 -0.001 0.000 0.676 53 G HN 0.668 nan 8.290 nan 0.000 0.528 54 Q N -0.958 118.800 119.800 -0.070 0.000 2.451 54 Q HA 0.823 5.162 4.340 -0.000 0.000 0.281 54 Q C -0.291 175.597 176.000 -0.187 0.000 1.099 54 Q CA -0.213 55.457 55.803 -0.221 0.000 0.806 54 Q CB 2.475 31.109 28.738 -0.174 0.000 1.419 54 Q HN 1.145 nan 8.270 nan 0.000 0.427 55 A N 1.078 123.668 122.820 -0.383 0.000 2.574 55 A HA 0.767 5.087 4.320 -0.000 0.000 0.297 55 A C -1.938 175.387 177.584 -0.433 0.000 1.062 55 A CA -0.569 51.337 52.037 -0.219 0.000 0.686 55 A CB 1.004 19.939 19.000 -0.109 0.000 1.285 55 A HN 0.544 nan 8.150 nan 0.000 0.403 56 F N 1.321 121.229 119.950 -0.071 0.000 2.403 56 F HA 0.516 5.043 4.527 -0.000 0.000 0.355 56 F C 0.027 175.755 175.800 -0.118 0.000 1.119 56 F CA -0.613 57.363 58.000 -0.041 0.000 1.007 56 F CB 2.192 41.211 39.000 0.033 0.000 1.194 56 F HN 0.260 nan 8.300 nan 0.000 0.443 57 V N 5.564 125.418 119.914 -0.100 0.000 2.328 57 V HA 0.356 4.476 4.120 -0.000 0.000 0.278 57 V C 0.169 176.107 176.094 -0.259 0.000 1.021 57 V CA -0.658 61.467 62.300 -0.292 0.000 0.838 57 V CB 1.158 32.622 31.823 -0.600 0.000 0.999 57 V HN 0.511 nan 8.190 nan 0.000 0.447 58 I N 5.634 126.072 120.570 -0.221 0.000 2.304 58 I HA 0.397 4.567 4.170 -0.000 0.000 0.291 58 I C -0.448 175.554 176.117 -0.193 0.000 1.018 58 I CA -0.027 61.219 61.300 -0.090 0.000 1.260 58 I CB 0.561 38.551 38.000 -0.017 0.000 1.390 58 I HN 0.368 nan 8.210 nan 0.000 0.475 59 F N 5.165 125.181 119.950 0.111 0.000 2.399 59 F HA 0.308 4.835 4.527 -0.001 0.000 0.328 59 F C 1.530 177.443 175.800 0.189 0.000 1.084 59 F CA -0.473 57.600 58.000 0.121 0.000 1.053 59 F CB 1.309 40.374 39.000 0.109 0.000 1.209 59 F HN 0.423 nan 8.300 nan 0.000 0.502 60 K N 0.257 120.872 120.400 0.358 0.000 2.155 60 K HA -0.040 4.280 4.320 -0.000 0.000 0.203 60 K C -0.226 176.602 176.600 0.380 0.000 1.052 60 K CA 1.205 57.656 56.287 0.274 0.000 0.948 60 K CB 0.257 32.865 32.500 0.181 0.000 0.728 60 K HN 0.481 nan 8.250 nan 0.000 0.448 61 E N 0.276 120.666 120.200 0.317 0.000 2.238 61 E HA 0.080 4.430 4.350 -0.000 0.000 0.267 61 E C 0.855 177.432 176.600 -0.038 0.000 0.887 61 E CA -0.332 56.155 56.400 0.145 0.000 0.769 61 E CB 2.163 31.907 29.700 0.074 0.000 1.187 61 E HN -0.216 nan 8.360 nan 0.000 0.416 62 V N 1.692 121.397 119.914 -0.347 0.000 2.407 62 V HA -0.270 3.849 4.120 -0.000 0.000 0.248 62 V C 2.258 178.251 176.094 -0.169 0.000 1.055 62 V CA 2.408 64.498 62.300 -0.349 0.000 1.049 62 V CB -0.781 30.785 31.823 -0.428 0.000 0.662 62 V HN 0.731 nan 8.190 nan 0.000 0.455 63 S N 0.124 115.747 115.700 -0.129 0.000 2.383 63 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 63 S C 2.034 176.556 174.600 -0.131 0.000 1.030 63 S CA 1.842 59.986 58.200 -0.093 0.000 1.002 63 S CB -0.638 62.529 63.200 -0.055 0.000 0.829 63 S HN 0.542 nan 8.310 nan 0.000 0.467 64 S N 2.440 118.026 115.700 -0.189 0.000 2.368 64 S HA 0.140 4.610 4.470 -0.000 0.000 0.224 64 S C 2.372 176.486 174.600 -0.810 0.000 1.029 64 S CA 0.962 58.918 58.200 -0.407 0.000 0.988 64 S CB -0.862 62.110 63.200 -0.380 0.000 0.838 64 S HN 0.799 nan 8.310 nan 0.000 0.462 65 A N 1.367 123.804 122.820 -0.639 0.000 1.902 65 A HA -0.111 4.208 4.320 -0.000 0.000 0.217 65 A C 2.332 179.832 177.584 -0.140 0.000 1.181 65 A CA 2.035 53.868 52.037 -0.339 0.000 0.623 65 A CB -1.314 17.778 19.000 0.154 0.000 0.818 65 A HN 0.459 nan 8.150 nan 0.000 0.443 66 T N 0.196 114.740 114.554 -0.017 0.000 2.777 66 T HA -0.142 4.208 4.350 -0.000 0.000 0.266 66 T C 2.019 176.655 174.700 -0.107 0.000 1.040 66 T CA 1.590 63.729 62.100 0.066 0.000 1.141 66 T CB -0.390 68.521 68.868 0.072 0.000 0.868 66 T HN 0.590 nan 8.240 nan 0.000 0.444 67 N N 1.326 119.927 118.700 -0.164 0.000 2.188 67 N HA 0.009 4.749 4.740 -0.000 0.000 0.184 67 N C 1.920 177.142 175.510 -0.479 0.000 1.018 67 N CA 1.434 54.387 53.050 -0.163 0.000 0.858 67 N CB -0.476 38.010 38.487 -0.001 0.000 0.989 67 N HN 0.356 nan 8.380 nan 0.000 0.426 68 A N 1.000 123.348 122.820 -0.786 0.000 1.877 68 A HA -0.102 4.218 4.320 -0.000 0.000 0.216 68 A C 2.386 179.636 177.584 -0.557 0.000 1.186 68 A CA 1.326 52.630 52.037 -1.223 0.000 0.620 68 A CB -0.990 17.645 19.000 -0.608 0.000 0.822 68 A HN 0.432 nan 8.150 nan 0.000 0.443 69 L N -0.766 120.238 121.223 -0.365 0.000 1.970 69 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 69 L C 2.732 179.473 176.870 -0.216 0.000 1.071 69 L CA 2.228 56.893 54.840 -0.292 0.000 0.751 69 L CB -0.348 41.438 42.059 -0.455 0.000 0.889 69 L HN 0.476 nan 8.230 nan 0.000 0.432 70 R N -0.846 119.541 120.500 -0.189 0.000 2.091 70 R HA -0.158 4.182 4.340 -0.000 0.000 0.238 70 R C 2.187 178.439 176.300 -0.080 0.000 1.136 70 R CA 1.940 57.975 56.100 -0.107 0.000 0.959 70 R CB -0.142 30.116 30.300 -0.069 0.000 0.856 70 R HN 0.428 nan 8.270 nan 0.000 0.437 71 S N -0.012 115.614 115.700 -0.123 0.000 2.377 71 S HA -0.003 4.467 4.470 -0.000 0.000 0.223 71 S C 1.649 176.262 174.600 0.021 0.000 1.030 71 S CA 0.870 59.058 58.200 -0.021 0.000 0.970 71 S CB 0.101 63.347 63.200 0.077 0.000 0.830 71 S HN 0.266 nan 8.310 nan 0.000 0.473 72 M N 1.091 120.648 119.600 -0.071 0.000 2.556 72 M HA 0.249 4.729 4.480 -0.000 0.000 0.245 72 M C 0.547 176.885 176.300 0.064 0.000 1.128 72 M CA 0.194 55.494 55.300 0.000 0.000 1.069 72 M CB -1.203 31.320 32.600 -0.129 0.000 1.469 72 M HN 0.200 nan 8.290 nan 0.000 0.494 73 Q N 1.235 121.043 119.800 0.013 0.000 2.269 73 Q HA 0.248 4.588 4.340 -0.000 0.000 0.300 73 Q C 1.154 177.184 176.000 0.049 0.000 1.070 73 Q CA 1.713 57.523 55.803 0.012 0.000 0.957 73 Q CB -0.001 28.723 28.738 -0.023 0.000 1.131 73 Q HN 0.666 nan 8.270 nan 0.000 0.377 74 G N 3.501 112.333 108.800 0.053 0.000 2.189 74 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.267 74 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.267 74 G C -0.106 174.834 174.900 0.068 0.000 0.975 74 G CA 0.104 45.233 45.100 0.048 0.000 0.644 74 G HN 0.644 nan 8.290 nan 0.000 0.537 75 F N 2.723 122.666 119.950 -0.013 0.000 2.571 75 F HA 0.449 4.976 4.527 -0.000 0.000 0.384 75 F C -1.482 174.344 175.800 0.043 0.000 1.058 75 F CA -1.778 56.217 58.000 -0.009 0.000 1.200 75 F CB 0.722 39.682 39.000 -0.065 0.000 1.077 75 F HN -0.054 nan 8.300 nan 0.000 0.558 76 P HA -0.004 nan 4.420 nan 0.000 0.264 76 P C -1.173 176.304 177.300 0.296 0.000 1.229 76 P CA 0.509 63.624 63.100 0.025 0.000 0.780 76 P CB -0.058 31.562 31.700 -0.133 0.000 0.808 77 F N 5.266 125.291 119.950 0.126 0.000 2.539 77 F HA 0.329 4.856 4.527 -0.000 0.000 0.328 77 F C -0.526 175.346 175.800 0.120 0.000 1.148 77 F CA -0.977 57.078 58.000 0.092 0.000 0.940 77 F CB 0.692 39.784 39.000 0.153 0.000 1.194 77 F HN 0.251 nan 8.300 nan 0.000 0.438 78 Y N 5.448 125.631 120.300 -0.195 0.000 3.037 78 Y HA -0.289 4.261 4.550 -0.000 0.000 0.204 78 Y C 0.835 176.697 175.900 -0.064 0.000 1.275 78 Y CA 1.013 58.990 58.100 -0.204 0.000 1.066 78 Y CB -1.750 36.510 38.460 -0.333 0.000 1.305 78 Y HN 0.749 nan 8.280 nan 0.000 0.499 79 D N -2.025 118.423 120.400 0.079 0.000 2.983 79 D HA -0.233 4.407 4.640 -0.000 0.000 0.225 79 D C -0.099 176.245 176.300 0.074 0.000 1.174 79 D CA 1.400 55.437 54.000 0.060 0.000 0.831 79 D CB -0.738 40.088 40.800 0.043 0.000 1.104 79 D HN 0.610 nan 8.370 nan 0.000 0.421 80 K N 0.304 120.774 120.400 0.116 0.000 2.468 80 K HA 0.378 4.698 4.320 -0.000 0.000 0.252 80 K C -2.754 173.933 176.600 0.146 0.000 0.932 80 K CA -1.648 54.706 56.287 0.111 0.000 0.794 80 K CB 2.950 35.517 32.500 0.113 0.000 1.241 80 K HN -0.223 nan 8.250 nan 0.000 0.428 81 P HA 0.040 nan 4.420 nan 0.000 0.271 81 P C -0.456 176.911 177.300 0.112 0.000 1.226 81 P CA 0.068 63.224 63.100 0.093 0.000 0.765 81 P CB 0.532 32.257 31.700 0.041 0.000 0.835 82 M N 3.823 123.511 119.600 0.146 0.000 2.248 82 M HA 0.063 4.543 4.480 -0.000 0.000 0.345 82 M C 0.965 177.294 176.300 0.048 0.000 1.243 82 M CA 0.915 56.279 55.300 0.106 0.000 1.090 82 M CB 0.160 32.814 32.600 0.090 0.000 1.683 82 M HN 0.195 nan 8.290 nan 0.000 0.450 83 R N 3.854 124.360 120.500 0.009 0.000 2.343 83 R HA 0.649 4.989 4.340 -0.000 0.000 0.320 83 R C -1.093 175.175 176.300 -0.054 0.000 0.956 83 R CA -0.369 55.725 56.100 -0.011 0.000 0.836 83 R CB 1.247 31.548 30.300 0.003 0.000 1.151 83 R HN 0.636 nan 8.270 nan 0.000 0.450 84 I N 2.430 122.966 120.570 -0.057 0.000 2.509 84 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 84 I C -0.176 175.875 176.117 -0.111 0.000 1.020 84 I CA -0.803 60.434 61.300 -0.104 0.000 1.088 84 I CB 2.101 40.029 38.000 -0.120 0.000 1.267 84 I HN 0.452 nan 8.210 nan 0.000 0.430 85 Q N 3.171 122.923 119.800 -0.080 0.000 2.668 85 Q HA 0.525 4.865 4.340 -0.000 0.000 0.298 85 Q C -1.662 174.264 176.000 -0.122 0.000 1.071 85 Q CA -0.932 54.823 55.803 -0.081 0.000 0.789 85 Q CB 2.626 31.410 28.738 0.077 0.000 1.497 85 Q HN 0.371 nan 8.270 nan 0.000 0.460 86 Y N 0.316 120.646 120.300 0.049 0.000 2.335 86 Y HA 0.476 5.026 4.550 -0.000 0.000 0.323 86 Y C 0.355 176.304 175.900 0.082 0.000 1.224 86 Y CA -0.526 57.608 58.100 0.056 0.000 1.241 86 Y CB 0.999 39.478 38.460 0.032 0.000 1.235 86 Y HN 0.655 nan 8.280 nan 0.000 0.492 87 A N 2.597 125.603 122.820 0.310 0.000 2.483 87 A HA 0.128 4.448 4.320 -0.000 0.000 0.238 87 A C 1.142 178.824 177.584 0.163 0.000 1.070 87 A CA -0.387 51.805 52.037 0.258 0.000 0.770 87 A CB 0.277 19.487 19.000 0.349 0.000 1.008 87 A HN 0.958 nan 8.150 nan 0.000 0.497 88 K N -0.164 120.287 120.400 0.085 0.000 2.148 88 K HA -0.022 4.297 4.320 -0.000 0.000 0.204 88 K C 0.987 177.615 176.600 0.047 0.000 1.050 88 K CA 1.754 58.068 56.287 0.044 0.000 0.942 88 K CB -0.030 32.468 32.500 -0.002 0.000 0.724 88 K HN 0.939 nan 8.250 nan 0.000 0.446 89 T N -2.161 112.429 114.554 0.059 0.000 2.901 89 T HA 0.317 4.666 4.350 -0.000 0.000 0.293 89 T C -0.733 174.000 174.700 0.055 0.000 1.084 89 T CA -1.252 60.871 62.100 0.039 0.000 1.008 89 T CB 1.679 70.554 68.868 0.011 0.000 1.170 89 T HN -0.241 nan 8.240 nan 0.000 0.509 90 D N 1.678 122.100 120.400 0.038 0.000 2.423 90 D HA 0.317 4.957 4.640 -0.000 0.000 0.238 90 D C 0.268 176.572 176.300 0.006 0.000 1.142 90 D CA 0.256 54.280 54.000 0.040 0.000 0.884 90 D CB 0.910 41.722 40.800 0.020 0.000 1.199 90 D HN 0.540 nan 8.370 nan 0.000 0.438 91 S N 1.194 116.899 115.700 0.008 0.000 2.585 91 S HA 0.007 4.477 4.470 -0.000 0.000 0.273 91 S C 0.933 175.502 174.600 -0.052 0.000 1.339 91 S CA -0.755 57.421 58.200 -0.040 0.000 1.028 91 S CB 0.848 64.033 63.200 -0.025 0.000 0.906 91 S HN 0.328 nan 8.310 nan 0.000 0.528 92 D N 1.581 121.941 120.400 -0.067 0.000 2.158 92 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 92 D C 1.662 177.930 176.300 -0.053 0.000 0.995 92 D CA 0.889 54.856 54.000 -0.056 0.000 0.846 92 D CB -0.210 40.555 40.800 -0.058 0.000 0.941 92 D HN 0.543 nan 8.370 nan 0.000 0.456 93 I N 0.326 120.863 120.570 -0.055 0.000 2.264 93 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 93 I C 1.756 177.826 176.117 -0.077 0.000 1.111 93 I CA 1.016 62.283 61.300 -0.055 0.000 1.382 93 I CB 0.167 38.138 38.000 -0.047 0.000 1.060 93 I HN -0.096 nan 8.210 nan 0.000 0.418 94 I N 1.151 121.662 120.570 -0.099 0.000 2.333 94 I HA -0.125 4.045 4.170 -0.000 0.000 0.246 94 I C 2.760 178.806 176.117 -0.117 0.000 1.106 94 I CA 1.451 62.649 61.300 -0.170 0.000 1.411 94 I CB -1.789 36.089 38.000 -0.202 0.000 1.082 94 I HN 0.242 nan 8.210 nan 0.000 0.420 95 A N 1.511 124.290 122.820 -0.070 0.000 2.067 95 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 95 A C 2.148 179.707 177.584 -0.040 0.000 1.158 95 A CA 1.849 53.859 52.037 -0.045 0.000 0.661 95 A CB -0.423 18.557 19.000 -0.033 0.000 0.801 95 A HN 0.522 nan 8.150 nan 0.000 0.452 96 K N -0.981 119.392 120.400 -0.045 0.000 2.211 96 K HA 0.234 4.554 4.320 -0.000 0.000 0.201 96 K C 0.924 177.504 176.600 -0.035 0.000 1.052 96 K CA 0.434 56.700 56.287 -0.035 0.000 0.973 96 K CB -0.440 32.041 32.500 -0.032 0.000 0.766 96 K HN 0.380 nan 8.250 nan 0.000 0.466 97 M N 0.000 119.571 119.600 -0.049 0.000 2.572 97 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 97 M CA 0.000 55.273 55.300 -0.046 0.000 0.988 97 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 97 M HN 0.000 nan 8.290 nan 0.000 0.411