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 2j00_1_H DATA FIRST_RESID 1 DATA SEQUENCE MLTDPIADML TRIRNATRVY KESTDVPASR FKEEILRILA REGFIKGYER DATA SEQUENCE VDVDGKPYLR VYLKYGPRRQ GPDPRPEQVI HHIRRISKPG RRVYVGVKEI DATA SEQUENCE PRVRRGLGIA ILSTSKGVLT DREARKLGVG GELICEVW 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.014 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.012 0.000 1.302 2 L N 2.479 123.691 121.223 -0.020 0.000 2.794 2 L HA -0.195 4.145 4.340 -0.000 0.000 0.613 2 L C 1.116 177.972 176.870 -0.023 0.000 1.002 2 L CA 0.590 55.416 54.840 -0.024 0.000 1.323 2 L CB -1.077 40.963 42.059 -0.031 0.000 1.787 2 L HN 0.685 nan 8.230 nan 0.000 0.859 3 T N -1.946 112.595 114.554 -0.022 0.000 2.814 3 T HA -0.055 4.295 4.350 -0.000 0.000 0.254 3 T C 0.586 175.273 174.700 -0.022 0.000 1.037 3 T CA 1.052 63.140 62.100 -0.021 0.000 1.143 3 T CB 0.109 68.965 68.868 -0.020 0.000 0.866 3 T HN 0.583 nan 8.240 nan 0.000 0.431 4 D N 2.409 122.796 120.400 -0.021 0.000 2.464 4 D HA 0.405 5.045 4.640 -0.000 0.000 0.243 4 D C -2.039 174.252 176.300 -0.015 0.000 1.104 4 D CA -2.581 51.409 54.000 -0.016 0.000 0.883 4 D CB 1.662 42.452 40.800 -0.016 0.000 1.050 4 D HN -0.058 nan 8.370 nan 0.000 0.524 5 P HA -0.142 nan 4.420 nan 0.000 0.216 5 P C 1.176 178.467 177.300 -0.016 0.000 1.153 5 P CA 0.680 63.769 63.100 -0.019 0.000 0.858 5 P CB 0.289 31.981 31.700 -0.013 0.000 0.789 6 I N 0.161 120.745 120.570 0.023 0.000 2.113 6 I HA -0.236 3.934 4.170 -0.000 0.000 0.238 6 I C 2.424 178.523 176.117 -0.032 0.000 1.070 6 I CA 1.790 63.099 61.300 0.015 0.000 1.332 6 I CB -1.688 36.376 38.000 0.106 0.000 1.044 6 I HN -0.135 nan 8.210 nan 0.000 0.402 7 A N -0.181 122.624 122.820 -0.025 0.000 1.997 7 A HA -0.346 3.974 4.320 -0.000 0.000 0.221 7 A C 2.034 179.580 177.584 -0.063 0.000 1.172 7 A CA 2.486 54.493 52.037 -0.050 0.000 0.645 7 A CB -1.079 17.896 19.000 -0.041 0.000 0.813 7 A HN 0.521 nan 8.150 nan 0.000 0.454 8 D N -1.080 119.287 120.400 -0.054 0.000 2.078 8 D HA -0.197 4.443 4.640 -0.000 0.000 0.193 8 D C 1.984 178.239 176.300 -0.074 0.000 0.990 8 D CA 1.727 55.691 54.000 -0.059 0.000 0.827 8 D CB -0.266 40.504 40.800 -0.051 0.000 0.975 8 D HN 0.399 nan 8.370 nan 0.000 0.451 9 M N -0.030 119.521 119.600 -0.081 0.000 2.103 9 M HA -0.252 4.228 4.480 -0.000 0.000 0.255 9 M C 1.859 178.091 176.300 -0.113 0.000 1.074 9 M CA 1.624 56.864 55.300 -0.099 0.000 1.090 9 M CB -0.192 32.338 32.600 -0.117 0.000 1.325 9 M HN 0.161 nan 8.290 nan 0.000 0.403 10 L N -1.229 119.921 121.223 -0.123 0.000 1.994 10 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 10 L C 2.386 179.171 176.870 -0.142 0.000 1.071 10 L CA 1.987 56.736 54.840 -0.151 0.000 0.745 10 L CB -1.885 40.076 42.059 -0.163 0.000 0.892 10 L HN 0.348 nan 8.230 nan 0.000 0.431 11 T N -0.242 114.243 114.554 -0.116 0.000 2.684 11 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 11 T C 2.049 176.695 174.700 -0.090 0.000 1.036 11 T CA 1.297 63.336 62.100 -0.102 0.000 1.148 11 T CB -0.270 68.551 68.868 -0.079 0.000 0.863 11 T HN 0.283 nan 8.240 nan 0.000 0.436 12 R N 0.414 120.867 120.500 -0.078 0.000 2.103 12 R HA -0.055 4.285 4.340 -0.000 0.000 0.242 12 R C 2.470 178.725 176.300 -0.074 0.000 1.142 12 R CA 1.373 57.435 56.100 -0.062 0.000 0.960 12 R CB -0.699 29.571 30.300 -0.050 0.000 0.858 12 R HN 0.431 nan 8.270 nan 0.000 0.439 13 I N 0.177 120.688 120.570 -0.097 0.000 2.163 13 I HA -0.247 3.923 4.170 -0.000 0.000 0.240 13 I C 2.783 178.824 176.117 -0.128 0.000 1.081 13 I CA 1.028 62.260 61.300 -0.113 0.000 1.353 13 I CB -0.321 37.594 38.000 -0.143 0.000 1.054 13 I HN 0.131 nan 8.210 nan 0.000 0.407 14 R N 0.957 121.368 120.500 -0.147 0.000 2.249 14 R HA -0.164 4.176 4.340 -0.000 0.000 0.230 14 R C 1.716 177.944 176.300 -0.120 0.000 1.121 14 R CA 1.258 57.264 56.100 -0.156 0.000 0.997 14 R CB -0.091 30.107 30.300 -0.171 0.000 0.867 14 R HN 0.480 nan 8.270 nan 0.000 0.465 15 N N -0.007 118.636 118.700 -0.095 0.000 2.333 15 N HA -0.019 4.721 4.740 -0.000 0.000 0.183 15 N C 1.655 177.124 175.510 -0.068 0.000 1.030 15 N CA 1.056 54.059 53.050 -0.078 0.000 0.867 15 N CB -0.423 38.027 38.487 -0.062 0.000 1.027 15 N HN 0.137 nan 8.380 nan 0.000 0.435 16 A N 1.297 124.088 122.820 -0.047 0.000 1.917 16 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 16 A C 2.438 180.040 177.584 0.031 0.000 1.182 16 A CA 2.729 54.761 52.037 -0.009 0.000 0.633 16 A CB -1.329 17.672 19.000 0.002 0.000 0.819 16 A HN 0.554 nan 8.150 nan 0.000 0.448 17 T N -2.611 111.940 114.554 -0.006 0.000 2.674 17 T HA -0.172 4.178 4.350 -0.000 0.000 0.265 17 T C 1.880 176.542 174.700 -0.062 0.000 1.039 17 T CA 1.461 63.575 62.100 0.022 0.000 1.150 17 T CB -0.374 68.412 68.868 -0.137 0.000 0.864 17 T HN 0.285 nan 8.240 nan 0.000 0.427 18 R N 1.312 121.718 120.500 -0.158 0.000 2.371 18 R HA 0.005 4.345 4.340 -0.000 0.000 0.226 18 R C 2.097 178.130 176.300 -0.445 0.000 1.132 18 R CA 1.100 57.045 56.100 -0.259 0.000 1.027 18 R CB -0.774 29.432 30.300 -0.156 0.000 0.848 18 R HN 0.710 nan 8.270 nan 0.000 0.479 19 V N -5.914 113.765 119.914 -0.391 0.000 3.502 19 V HA 0.280 4.400 4.120 -0.000 0.000 0.288 19 V C -0.707 175.208 176.094 -0.299 0.000 1.461 19 V CA -0.858 61.228 62.300 -0.357 0.000 1.029 19 V CB -0.543 31.206 31.823 -0.125 0.000 0.843 19 V HN 0.229 nan 8.190 nan 0.000 0.438 20 Y N -0.253 120.086 120.300 0.065 0.000 2.883 20 Y HA -0.088 4.462 4.550 -0.000 0.000 0.071 20 Y C 0.093 175.864 175.900 -0.215 0.000 2.067 20 Y CA 0.827 58.760 58.100 -0.277 0.000 1.096 20 Y CB -1.642 36.571 38.460 -0.412 0.000 1.764 20 Y HN 0.625 nan 8.280 nan 0.000 0.309 21 K N 0.907 121.378 120.400 0.119 0.000 2.328 21 K HA 0.561 4.881 4.320 -0.000 0.000 0.246 21 K C 0.900 177.604 176.600 0.174 0.000 0.955 21 K CA -0.655 55.693 56.287 0.102 0.000 0.817 21 K CB 1.934 34.491 32.500 0.095 0.000 1.208 21 K HN 0.261 nan 8.250 nan 0.000 0.432 22 E N 0.767 121.037 120.200 0.117 0.000 1.998 22 E HA -0.097 4.253 4.350 -0.000 0.000 0.196 22 E C -0.246 176.471 176.600 0.194 0.000 1.003 22 E CA 1.689 58.194 56.400 0.175 0.000 0.829 22 E CB 0.110 29.896 29.700 0.144 0.000 0.777 22 E HN 0.565 nan 8.360 nan 0.000 0.460 23 S N -2.352 113.383 115.700 0.058 0.000 2.627 23 S HA 0.694 5.164 4.470 -0.000 0.000 0.283 23 S C -0.531 174.004 174.600 -0.108 0.000 1.127 23 S CA -0.884 57.234 58.200 -0.137 0.000 0.863 23 S CB 2.066 64.934 63.200 -0.554 0.000 1.121 23 S HN 0.038 nan 8.310 nan 0.000 0.479 24 T N 0.834 115.303 114.554 -0.142 0.000 2.906 24 T HA 0.591 4.941 4.350 -0.000 0.000 0.295 24 T C -1.985 172.667 174.700 -0.080 0.000 1.061 24 T CA -0.509 61.543 62.100 -0.080 0.000 1.000 24 T CB 1.365 70.203 68.868 -0.049 0.000 1.103 24 T HN 0.705 nan 8.240 nan 0.000 0.486 25 D N 1.770 122.163 120.400 -0.011 0.000 2.472 25 D HA 0.419 5.059 4.640 -0.000 0.000 0.234 25 D C -0.523 175.909 176.300 0.220 0.000 1.088 25 D CA -0.247 53.804 54.000 0.086 0.000 0.882 25 D CB 1.337 42.173 40.800 0.059 0.000 1.037 25 D HN 0.210 nan 8.370 nan 0.000 0.520 26 V N 3.193 123.154 119.914 0.079 0.000 2.509 26 V HA 0.428 4.548 4.120 -0.000 0.000 0.284 26 V C -2.370 173.643 176.094 -0.136 0.000 1.047 26 V CA -2.369 59.919 62.300 -0.019 0.000 0.952 26 V CB 1.488 33.260 31.823 -0.086 0.000 0.988 26 V HN 0.314 nan 8.190 nan 0.000 0.469 27 P HA 0.090 nan 4.420 nan 0.000 0.264 27 P C -0.452 176.661 177.300 -0.313 0.000 1.183 27 P CA 0.365 63.068 63.100 -0.662 0.000 0.763 27 P CB 0.308 31.651 31.700 -0.596 0.000 0.807 28 A N 3.217 125.890 122.820 -0.246 0.000 2.584 28 A HA 0.310 4.629 4.320 -0.000 0.000 0.239 28 A C 0.561 178.089 177.584 -0.094 0.000 1.043 28 A CA 1.021 52.990 52.037 -0.114 0.000 0.756 28 A CB -0.610 18.357 19.000 -0.055 0.000 0.963 28 A HN 0.480 nan 8.150 nan 0.000 0.511 29 S N 1.886 117.547 115.700 -0.066 0.000 2.428 29 S HA 0.257 4.727 4.470 -0.000 0.000 0.269 29 S C 0.647 175.244 174.600 -0.005 0.000 1.026 29 S CA -0.152 58.033 58.200 -0.024 0.000 1.019 29 S CB 0.433 63.623 63.200 -0.017 0.000 1.191 29 S HN 0.939 nan 8.310 nan 0.000 0.429 30 R N 2.490 123.007 120.500 0.029 0.000 2.168 30 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 30 R C 1.769 178.106 176.300 0.062 0.000 1.123 30 R CA 2.652 58.779 56.100 0.045 0.000 0.928 30 R CB -0.647 29.694 30.300 0.068 0.000 0.873 30 R HN 0.703 nan 8.270 nan 0.000 0.434 31 F N 1.579 121.509 119.950 -0.034 0.000 2.236 31 F HA -0.195 4.332 4.527 -0.000 0.000 0.302 31 F C 1.936 177.704 175.800 -0.053 0.000 1.073 31 F CA 1.698 59.679 58.000 -0.032 0.000 1.336 31 F CB -0.043 38.941 39.000 -0.027 0.000 1.040 31 F HN 0.038 nan 8.300 nan 0.000 0.507 32 K N 0.294 120.612 120.400 -0.137 0.000 1.984 32 K HA -0.171 4.149 4.320 -0.000 0.000 0.209 32 K C 1.985 178.394 176.600 -0.319 0.000 1.046 32 K CA 1.823 57.949 56.287 -0.268 0.000 0.934 32 K CB -0.335 32.072 32.500 -0.156 0.000 0.717 32 K HN 0.315 nan 8.250 nan 0.000 0.438 33 E N 0.726 120.767 120.200 -0.264 0.000 2.147 33 E HA -0.242 4.108 4.350 -0.000 0.000 0.199 33 E C 1.889 178.347 176.600 -0.237 0.000 1.005 33 E CA 1.185 57.384 56.400 -0.335 0.000 0.810 33 E CB -0.025 29.544 29.700 -0.218 0.000 0.736 33 E HN 0.248 nan 8.360 nan 0.000 0.460 34 E N 0.792 120.867 120.200 -0.208 0.000 2.021 34 E HA -0.208 4.142 4.350 -0.000 0.000 0.200 34 E C 2.197 178.676 176.600 -0.201 0.000 1.015 34 E CA 1.075 57.371 56.400 -0.173 0.000 0.824 34 E CB -0.488 29.082 29.700 -0.216 0.000 0.762 34 E HN 0.396 nan 8.360 nan 0.000 0.454 35 I N 0.892 121.258 120.570 -0.340 0.000 2.502 35 I HA -0.271 3.899 4.170 -0.000 0.000 0.258 35 I C 2.354 178.375 176.117 -0.160 0.000 1.172 35 I CA 0.677 61.822 61.300 -0.259 0.000 1.430 35 I CB -0.278 37.523 38.000 -0.331 0.000 1.086 35 I HN 0.040 nan 8.210 nan 0.000 0.440 36 L N 0.052 121.162 121.223 -0.188 0.000 2.013 36 L HA -0.143 4.197 4.340 -0.000 0.000 0.204 36 L C 2.764 179.654 176.870 0.034 0.000 1.081 36 L CA 1.077 55.834 54.840 -0.138 0.000 0.751 36 L CB -0.727 41.089 42.059 -0.404 0.000 0.901 36 L HN 0.154 nan 8.230 nan 0.000 0.440 37 R N 0.936 121.490 120.500 0.089 0.000 2.168 37 R HA -0.274 4.066 4.340 -0.000 0.000 0.242 37 R C 2.264 178.630 176.300 0.110 0.000 1.123 37 R CA 2.421 58.632 56.100 0.185 0.000 0.928 37 R CB -0.664 29.716 30.300 0.134 0.000 0.873 37 R HN 0.300 nan 8.270 nan 0.000 0.434 38 I N 0.710 121.314 120.570 0.056 0.000 2.194 38 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 38 I C 2.431 178.611 176.117 0.106 0.000 1.093 38 I CA 0.943 62.280 61.300 0.061 0.000 1.355 38 I CB -0.302 37.717 38.000 0.031 0.000 1.046 38 I HN 0.292 nan 8.210 nan 0.000 0.413 39 L N 0.680 121.964 121.223 0.102 0.000 2.127 39 L HA -0.199 4.141 4.340 -0.000 0.000 0.211 39 L C 2.436 179.447 176.870 0.234 0.000 1.089 39 L CA 2.213 57.163 54.840 0.183 0.000 0.757 39 L CB -0.831 41.273 42.059 0.075 0.000 0.899 39 L HN 0.218 nan 8.230 nan 0.000 0.434 40 A N -1.387 121.531 122.820 0.164 0.000 1.901 40 A HA -0.083 4.237 4.320 -0.000 0.000 0.210 40 A C 2.383 180.012 177.584 0.074 0.000 1.208 40 A CA 0.689 52.806 52.037 0.133 0.000 0.644 40 A CB -0.463 18.628 19.000 0.152 0.000 0.863 40 A HN 0.328 nan 8.150 nan 0.000 0.454 41 R N -0.119 120.425 120.500 0.074 0.000 2.316 41 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 41 R C 0.380 176.691 176.300 0.019 0.000 1.137 41 R CA 1.503 57.629 56.100 0.043 0.000 1.012 41 R CB 0.027 30.357 30.300 0.049 0.000 0.859 41 R HN 0.371 nan 8.270 nan 0.000 0.474 42 E N -0.985 119.226 120.200 0.018 0.000 2.526 42 E HA 0.113 4.463 4.350 -0.000 0.000 0.208 42 E C 0.372 176.854 176.600 -0.196 0.000 0.997 42 E CA 0.570 56.937 56.400 -0.054 0.000 0.961 42 E CB 1.194 30.900 29.700 0.011 0.000 1.030 42 E HN 0.453 nan 8.360 nan 0.000 0.483 43 G N 1.629 110.363 108.800 -0.109 0.000 2.298 43 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.287 43 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.287 43 G C 0.235 175.011 174.900 -0.205 0.000 1.075 43 G CA 0.186 45.205 45.100 -0.135 0.000 0.960 43 G HN 0.238 nan 8.290 nan 0.000 0.502 44 F N -0.378 119.580 119.950 0.013 0.000 2.717 44 F HA 0.421 4.948 4.527 0.000 0.000 0.297 44 F C 1.532 177.313 175.800 -0.031 0.000 1.113 44 F CA 0.328 58.321 58.000 -0.012 0.000 1.319 44 F CB 0.478 39.467 39.000 -0.019 0.000 1.097 44 F HN 0.507 nan 8.300 nan 0.000 0.595 45 I N -4.038 116.639 120.570 0.178 0.000 2.802 45 I HA 0.350 4.520 4.170 -0.000 0.000 0.298 45 I C 0.663 176.855 176.117 0.124 0.000 1.176 45 I CA -0.868 60.508 61.300 0.127 0.000 1.025 45 I CB 2.185 40.265 38.000 0.134 0.000 1.243 45 I HN -0.258 nan 8.210 nan 0.000 0.424 46 K N 2.723 123.204 120.400 0.136 0.000 2.074 46 K HA 0.161 4.481 4.320 -0.000 0.000 0.209 46 K C 0.860 177.528 176.600 0.113 0.000 1.048 46 K CA 1.740 58.093 56.287 0.111 0.000 0.926 46 K CB -0.250 32.324 32.500 0.125 0.000 0.713 46 K HN 0.999 nan 8.250 nan 0.000 0.444 47 G N -1.300 107.628 108.800 0.214 0.000 2.350 47 G HA2 0.214 4.174 3.960 -0.000 0.000 0.276 47 G HA3 0.214 4.174 3.960 -0.000 0.000 0.276 47 G C -1.888 173.267 174.900 0.425 0.000 1.313 47 G CA -0.429 44.801 45.100 0.216 0.000 0.903 47 G HN 0.201 nan 8.290 nan 0.000 0.490 48 Y N -0.958 119.491 120.300 0.249 0.000 2.840 48 Y HA 0.854 5.404 4.550 -0.000 0.000 0.324 48 Y C -0.977 175.055 175.900 0.221 0.000 1.378 48 Y CA -0.440 57.805 58.100 0.242 0.000 1.077 48 Y CB 1.223 39.736 38.460 0.089 0.000 1.361 48 Y HN 1.196 nan 8.280 nan 0.000 0.459 49 E N 0.097 120.593 120.200 0.492 0.000 2.401 49 E HA 0.405 4.755 4.350 -0.000 0.000 0.283 49 E C -1.881 174.894 176.600 0.293 0.000 1.053 49 E CA -1.251 55.332 56.400 0.304 0.000 0.842 49 E CB 1.370 31.189 29.700 0.199 0.000 1.222 49 E HN 0.750 nan 8.360 nan 0.000 0.429 50 R N 0.812 121.449 120.500 0.229 0.000 2.643 50 R HA 0.509 4.849 4.340 -0.000 0.000 0.270 50 R C 0.458 176.835 176.300 0.129 0.000 1.061 50 R CA 0.081 56.281 56.100 0.167 0.000 1.107 50 R CB 0.837 31.218 30.300 0.135 0.000 0.999 50 R HN 0.517 nan 8.270 nan 0.000 0.460 51 V N -2.216 117.770 119.914 0.119 0.000 3.089 51 V HA 0.639 4.759 4.120 -0.000 0.000 0.312 51 V C -1.360 174.790 176.094 0.094 0.000 1.433 51 V CA -0.817 61.539 62.300 0.092 0.000 1.025 51 V CB 2.347 34.213 31.823 0.072 0.000 1.077 51 V HN 0.708 nan 8.190 nan 0.000 0.478 52 D N -1.147 119.291 120.400 0.064 0.000 2.484 52 D HA 0.463 5.103 4.640 -0.000 0.000 0.206 52 D C -1.247 175.060 176.300 0.011 0.000 1.322 52 D CA -0.178 53.862 54.000 0.067 0.000 0.913 52 D CB 1.833 42.668 40.800 0.058 0.000 1.559 52 D HN 0.594 nan 8.370 nan 0.000 0.565 53 V N 4.311 124.212 119.914 -0.021 0.000 2.096 53 V HA 0.264 4.384 4.120 -0.000 0.000 0.259 53 V C -0.155 175.926 176.094 -0.021 0.000 1.420 53 V CA -0.384 61.860 62.300 -0.093 0.000 1.336 53 V CB -0.201 31.449 31.823 -0.289 0.000 1.394 53 V HN 0.744 nan 8.190 nan 0.000 0.494 54 D N 3.500 123.899 120.400 -0.002 0.000 3.241 54 D HA -0.154 4.486 4.640 -0.000 0.000 0.248 54 D C 1.274 177.593 176.300 0.031 0.000 1.093 54 D CA 1.088 55.094 54.000 0.011 0.000 0.940 54 D CB -0.869 39.933 40.800 0.003 0.000 0.980 54 D HN 0.998 nan 8.370 nan 0.000 0.421 55 G N 1.161 109.983 108.800 0.037 0.000 2.196 55 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.268 55 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.268 55 G C 0.304 175.245 174.900 0.069 0.000 0.975 55 G CA 1.034 46.161 45.100 0.045 0.000 0.648 55 G HN 0.506 nan 8.290 nan 0.000 0.538 56 K N 1.784 122.244 120.400 0.100 0.000 2.357 56 K HA 0.364 4.684 4.320 -0.000 0.000 0.251 56 K C -2.565 174.204 176.600 0.282 0.000 1.069 56 K CA -1.750 54.651 56.287 0.189 0.000 0.994 56 K CB 1.996 34.652 32.500 0.259 0.000 1.411 56 K HN 0.153 nan 8.250 nan 0.000 0.450 57 P HA 0.007 nan 4.420 nan 0.000 0.275 57 P C -1.095 176.333 177.300 0.213 0.000 1.276 57 P CA 0.125 63.335 63.100 0.183 0.000 0.782 57 P CB 0.403 32.154 31.700 0.084 0.000 0.851 58 Y N 2.608 122.909 120.300 0.001 0.000 2.782 58 Y HA 0.568 5.118 4.550 -0.000 0.000 0.329 58 Y C 0.618 176.514 175.900 -0.007 0.000 1.192 58 Y CA -1.076 57.017 58.100 -0.012 0.000 1.216 58 Y CB 1.017 39.466 38.460 -0.019 0.000 1.447 58 Y HN 0.119 nan 8.280 nan 0.000 0.616 59 L N 2.038 123.359 121.223 0.163 0.000 2.457 59 L HA 0.485 4.825 4.340 -0.000 0.000 0.266 59 L C -0.706 176.192 176.870 0.048 0.000 0.979 59 L CA -0.954 53.934 54.840 0.080 0.000 0.857 59 L CB 1.351 43.380 42.059 -0.049 0.000 1.213 59 L HN 0.353 nan 8.230 nan 0.000 0.418 60 R N 2.098 122.626 120.500 0.047 0.000 2.484 60 R HA 0.292 4.632 4.340 -0.000 0.000 0.293 60 R C -0.596 175.600 176.300 -0.172 0.000 1.023 60 R CA -0.183 55.836 56.100 -0.135 0.000 1.037 60 R CB 1.377 31.571 30.300 -0.176 0.000 0.951 60 R HN 0.343 nan 8.270 nan 0.000 0.418 61 V N 6.221 125.967 119.914 -0.281 0.000 2.325 61 V HA 0.184 4.304 4.120 -0.000 0.000 0.280 61 V C -0.728 175.230 176.094 -0.226 0.000 1.016 61 V CA -0.852 61.366 62.300 -0.137 0.000 0.818 61 V CB 0.685 32.466 31.823 -0.071 0.000 1.019 61 V HN 0.542 nan 8.190 nan 0.000 0.434 62 Y N 4.848 125.213 120.300 0.109 0.000 2.496 62 Y HA 0.323 4.873 4.550 -0.000 0.000 0.334 62 Y C 0.391 176.341 175.900 0.084 0.000 1.080 62 Y CA -0.557 57.601 58.100 0.097 0.000 1.355 62 Y CB 0.434 38.946 38.460 0.086 0.000 1.193 62 Y HN 0.326 nan 8.280 nan 0.000 0.523 63 L N 4.175 125.521 121.223 0.205 0.000 2.350 63 L HA 0.371 4.711 4.340 -0.000 0.000 0.275 63 L C 0.074 177.002 176.870 0.097 0.000 1.099 63 L CA -0.808 54.072 54.840 0.067 0.000 0.808 63 L CB 1.087 43.143 42.059 -0.006 0.000 1.149 63 L HN 0.598 nan 8.230 nan 0.000 0.442 64 K N 2.318 122.659 120.400 -0.099 0.000 2.274 64 K HA 0.506 4.826 4.320 -0.000 0.000 0.262 64 K C -1.461 175.033 176.600 -0.177 0.000 0.961 64 K CA -0.406 55.886 56.287 0.008 0.000 0.833 64 K CB 1.121 33.642 32.500 0.035 0.000 1.102 64 K HN 0.335 nan 8.250 nan 0.000 0.436 65 Y N 0.396 120.737 120.300 0.068 0.000 2.686 65 Y HA 0.508 5.058 4.550 -0.000 0.000 0.330 65 Y C 0.979 176.893 175.900 0.023 0.000 1.082 65 Y CA -0.687 57.448 58.100 0.058 0.000 1.158 65 Y CB 1.126 39.627 38.460 0.067 0.000 1.333 65 Y HN 0.713 nan 8.280 nan 0.000 0.519 66 G N 0.115 109.025 108.800 0.184 0.000 2.543 66 G HA2 0.529 4.489 3.960 -0.000 0.000 0.267 66 G HA3 0.529 4.489 3.960 -0.000 0.000 0.267 66 G C -2.554 172.374 174.900 0.048 0.000 1.406 66 G CA -1.355 43.800 45.100 0.092 0.000 1.048 66 G HN 0.413 nan 8.290 nan 0.000 0.548 67 P HA 0.293 nan 4.420 nan 0.000 0.282 67 P C -0.222 177.063 177.300 -0.025 0.000 1.249 67 P CA -0.635 62.466 63.100 0.001 0.000 0.806 67 P CB 1.591 33.297 31.700 0.010 0.000 0.984 68 R N 1.717 122.190 120.500 -0.045 0.000 2.873 68 R HA 0.067 4.407 4.340 -0.000 0.000 0.267 68 R C 0.331 176.611 176.300 -0.033 0.000 1.009 68 R CA 0.409 56.472 56.100 -0.062 0.000 1.152 68 R CB 0.384 30.650 30.300 -0.058 0.000 1.047 68 R HN 0.499 nan 8.270 nan 0.000 0.470 69 R N 1.056 121.537 120.500 -0.032 0.000 2.873 69 R HA 0.256 4.596 4.340 -0.000 0.000 0.264 69 R C -0.811 175.485 176.300 -0.006 0.000 1.026 69 R CA -1.002 55.092 56.100 -0.009 0.000 1.002 69 R CB 1.529 31.831 30.300 0.002 0.000 1.174 69 R HN 0.507 nan 8.270 nan 0.000 0.488 70 Q N 0.804 120.606 119.800 0.003 0.000 2.256 70 Q HA 0.442 4.782 4.340 -0.000 0.000 0.254 70 Q C 0.422 176.426 176.000 0.007 0.000 0.916 70 Q CA 0.077 55.882 55.803 0.003 0.000 0.932 70 Q CB 1.781 30.522 28.738 0.005 0.000 1.207 70 Q HN 0.881 nan 8.270 nan 0.000 0.426 71 G N 3.264 112.068 108.800 0.006 0.000 2.610 71 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.304 71 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.304 71 G C -2.742 172.164 174.900 0.010 0.000 1.309 71 G CA -1.255 43.851 45.100 0.009 0.000 0.906 71 G HN 0.470 nan 8.290 nan 0.000 0.521 72 P HA 0.353 nan 4.420 nan 0.000 0.268 72 P C 0.160 177.473 177.300 0.021 0.000 1.208 72 P CA 1.336 64.445 63.100 0.016 0.000 0.777 72 P CB 0.412 32.123 31.700 0.017 0.000 0.875 73 D N 1.687 122.102 120.400 0.024 0.000 2.705 73 D HA -0.112 4.528 4.640 -0.000 0.000 0.240 73 D C -1.518 174.798 176.300 0.027 0.000 1.137 73 D CA 0.093 54.114 54.000 0.035 0.000 0.677 73 D CB -0.802 40.026 40.800 0.046 0.000 1.049 73 D HN 0.274 nan 8.370 nan 0.000 0.427 74 P HA -0.073 nan 4.420 nan 0.000 0.285 74 P C -0.168 177.107 177.300 -0.042 0.000 1.521 74 P CA 0.203 63.295 63.100 -0.012 0.000 0.792 74 P CB -0.361 31.328 31.700 -0.018 0.000 1.613 75 R N 2.400 122.889 120.500 -0.018 0.000 2.267 75 R HA 0.259 4.599 4.340 -0.000 0.000 0.319 75 R C -2.009 174.228 176.300 -0.105 0.000 1.067 75 R CA -2.026 54.027 56.100 -0.077 0.000 0.936 75 R CB -0.006 30.370 30.300 0.126 0.000 1.006 75 R HN 0.215 nan 8.270 nan 0.000 0.452 76 P HA -0.085 nan 4.420 nan 0.000 0.264 76 P C -0.279 177.015 177.300 -0.010 0.000 1.193 76 P CA 0.219 63.221 63.100 -0.164 0.000 0.763 76 P CB 0.704 32.246 31.700 -0.262 0.000 0.810 77 E N 2.749 122.992 120.200 0.072 0.000 2.442 77 E HA -0.037 4.313 4.350 -0.000 0.000 0.260 77 E C -0.174 176.513 176.600 0.145 0.000 1.148 77 E CA -0.032 56.449 56.400 0.135 0.000 0.976 77 E CB 0.435 30.213 29.700 0.130 0.000 0.967 77 E HN 0.422 nan 8.360 nan 0.000 0.454 78 Q N 1.031 120.871 119.800 0.067 0.000 2.297 78 Q HA 0.224 4.564 4.340 -0.000 0.000 0.268 78 Q C 0.771 176.604 176.000 -0.278 0.000 1.045 78 Q CA -0.793 54.989 55.803 -0.034 0.000 0.861 78 Q CB 2.028 30.748 28.738 -0.031 0.000 1.344 78 Q HN 0.427 nan 8.270 nan 0.000 0.452 79 V N 0.802 120.609 119.914 -0.179 0.000 2.379 79 V HA -0.092 4.028 4.120 -0.000 0.000 0.245 79 V C 0.793 176.860 176.094 -0.046 0.000 1.044 79 V CA 1.385 63.651 62.300 -0.057 0.000 1.036 79 V CB 0.019 31.874 31.823 0.054 0.000 0.664 79 V HN 0.583 nan 8.190 nan 0.000 0.453 80 I N 0.246 120.704 120.570 -0.187 0.000 2.371 80 I HA 0.272 4.442 4.170 -0.000 0.000 0.282 80 I C 0.553 176.511 176.117 -0.266 0.000 1.031 80 I CA -0.359 60.810 61.300 -0.220 0.000 1.180 80 I CB 1.087 38.880 38.000 -0.346 0.000 1.336 80 I HN 0.270 nan 8.210 nan 0.000 0.467 81 H N 2.767 121.774 119.070 -0.106 0.000 2.553 81 H HA 0.181 4.737 4.556 -0.000 0.000 0.265 81 H C -0.133 175.026 175.328 -0.282 0.000 0.964 81 H CA 0.067 56.053 56.048 -0.103 0.000 1.156 81 H CB -0.131 29.659 29.762 0.048 0.000 1.411 81 H HN 0.596 nan 8.280 nan 0.000 0.558 82 H N -0.441 118.299 119.070 -0.550 0.000 3.163 82 H HA 0.409 4.965 4.556 -0.000 0.000 0.322 82 H C -1.861 173.001 175.328 -0.776 0.000 1.047 82 H CA -0.777 54.780 56.048 -0.817 0.000 1.418 82 H CB 0.718 29.542 29.762 -1.563 0.000 2.016 82 H HN 0.194 nan 8.280 nan 0.000 0.454 83 I N 5.147 125.134 120.570 -0.971 0.000 2.619 83 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 83 I C -1.617 174.062 176.117 -0.729 0.000 1.100 83 I CA -0.764 60.087 61.300 -0.748 0.000 1.043 83 I CB 1.301 39.007 38.000 -0.492 0.000 1.239 83 I HN 0.771 nan 8.210 nan 0.000 0.420 84 R N 6.891 127.081 120.500 -0.517 0.000 2.522 84 R HA 0.351 4.691 4.340 -0.000 0.000 0.273 84 R C -1.366 174.841 176.300 -0.155 0.000 1.133 84 R CA -0.768 55.146 56.100 -0.310 0.000 0.969 84 R CB 1.685 31.831 30.300 -0.256 0.000 1.235 84 R HN 0.762 nan 8.270 nan 0.000 0.433 85 R N 4.698 125.131 120.500 -0.111 0.000 2.594 85 R HA 0.128 4.468 4.340 -0.000 0.000 0.272 85 R C 0.299 176.579 176.300 -0.034 0.000 1.074 85 R CA -0.208 55.853 56.100 -0.065 0.000 1.105 85 R CB 0.578 30.846 30.300 -0.053 0.000 1.008 85 R HN 0.544 nan 8.270 nan 0.000 0.472 86 I N 1.124 121.683 120.570 -0.019 0.000 4.518 86 I HA -0.039 4.131 4.170 -0.000 0.000 0.231 86 I C 0.844 176.941 176.117 -0.033 0.000 1.003 86 I CA 0.545 61.838 61.300 -0.012 0.000 1.610 86 I CB -1.290 36.712 38.000 0.003 0.000 1.481 86 I HN 0.570 nan 8.210 nan 0.000 0.462 87 S N 3.555 119.227 115.700 -0.047 0.000 2.589 87 S HA -0.008 4.462 4.470 -0.000 0.000 0.306 87 S C 0.082 174.641 174.600 -0.069 0.000 1.221 87 S CA 0.008 58.153 58.200 -0.092 0.000 1.159 87 S CB -0.676 62.450 63.200 -0.123 0.000 0.990 87 S HN 0.152 nan 8.310 nan 0.000 0.514 88 K N 5.769 126.126 120.400 -0.071 0.000 2.123 88 K HA 0.360 4.680 4.320 -0.000 0.000 0.248 88 K C -1.599 174.965 176.600 -0.059 0.000 0.969 88 K CA -2.391 53.864 56.287 -0.052 0.000 0.882 88 K CB 0.993 33.468 32.500 -0.042 0.000 1.080 88 K HN 0.327 nan 8.250 nan 0.000 0.441 89 P HA -0.144 nan 4.420 nan 0.000 0.220 89 P C 0.914 178.191 177.300 -0.037 0.000 1.148 89 P CA 1.234 64.310 63.100 -0.040 0.000 0.803 89 P CB 0.160 31.842 31.700 -0.030 0.000 0.782 90 G N -0.719 108.060 108.800 -0.035 0.000 2.920 90 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.208 90 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.208 90 G C 0.896 175.774 174.900 -0.036 0.000 1.159 90 G CA -0.197 44.885 45.100 -0.030 0.000 0.784 90 G HN 0.266 nan 8.290 nan 0.000 0.535 91 R N 0.339 120.807 120.500 -0.054 0.000 3.118 91 R HA 0.054 4.394 4.340 -0.000 0.000 0.215 91 R C -0.767 175.459 176.300 -0.125 0.000 1.651 91 R CA -0.685 55.374 56.100 -0.068 0.000 1.020 91 R CB 0.174 30.443 30.300 -0.052 0.000 1.526 91 R HN 0.031 nan 8.270 nan 0.000 0.485 92 R N 1.542 121.940 120.500 -0.171 0.000 2.538 92 R HA 0.114 4.454 4.340 -0.000 0.000 0.282 92 R C -0.096 175.901 176.300 -0.505 0.000 1.009 92 R CA -0.099 55.781 56.100 -0.366 0.000 1.063 92 R CB 0.461 30.501 30.300 -0.433 0.000 0.945 92 R HN 0.170 nan 8.270 nan 0.000 0.414 93 V N 5.474 125.070 119.914 -0.531 0.000 2.293 93 V HA 0.254 4.374 4.120 -0.000 0.000 0.275 93 V C -0.756 175.098 176.094 -0.399 0.000 1.021 93 V CA -0.724 61.355 62.300 -0.369 0.000 0.815 93 V CB 0.180 31.905 31.823 -0.162 0.000 1.025 93 V HN 0.488 nan 8.190 nan 0.000 0.448 94 Y N 3.580 123.888 120.300 0.013 0.000 2.457 94 Y HA 0.779 5.329 4.550 -0.000 0.000 0.333 94 Y C 0.245 176.154 175.900 0.016 0.000 1.119 94 Y CA -1.226 56.882 58.100 0.014 0.000 1.143 94 Y CB 2.067 40.532 38.460 0.008 0.000 1.230 94 Y HN 0.487 nan 8.280 nan 0.000 0.469 95 V N -0.902 119.126 119.914 0.190 0.000 2.925 95 V HA 0.999 5.119 4.120 -0.000 0.000 0.311 95 V C -0.027 176.120 176.094 0.087 0.000 1.104 95 V CA -1.006 61.359 62.300 0.109 0.000 0.954 95 V CB 1.413 33.283 31.823 0.078 0.000 1.022 95 V HN 0.937 nan 8.190 nan 0.000 0.427 96 G N 0.489 109.326 108.800 0.062 0.000 2.562 96 G HA2 0.432 4.392 3.960 -0.000 0.000 0.275 96 G HA3 0.432 4.392 3.960 -0.000 0.000 0.275 96 G C 0.730 175.654 174.900 0.039 0.000 1.196 96 G CA 0.026 45.151 45.100 0.043 0.000 0.908 96 G HN 1.304 nan 8.290 nan 0.000 0.524 97 V N -0.019 119.913 119.914 0.030 0.000 2.469 97 V HA -0.133 3.987 4.120 -0.000 0.000 0.251 97 V C 2.464 178.574 176.094 0.027 0.000 1.064 97 V CA 2.337 64.654 62.300 0.028 0.000 1.066 97 V CB -0.432 31.404 31.823 0.022 0.000 0.667 97 V HN 0.760 nan 8.190 nan 0.000 0.461 98 K N -0.624 119.790 120.400 0.024 0.000 2.400 98 K HA 0.038 4.358 4.320 -0.000 0.000 0.194 98 K C 1.625 178.240 176.600 0.024 0.000 1.033 98 K CA 0.785 57.084 56.287 0.021 0.000 1.021 98 K CB 0.075 32.585 32.500 0.017 0.000 0.808 98 K HN 0.557 nan 8.250 nan 0.000 0.505 99 E N 0.911 121.129 120.200 0.030 0.000 2.474 99 E HA 0.092 4.442 4.350 -0.000 0.000 0.194 99 E C 0.128 176.750 176.600 0.036 0.000 1.041 99 E CA -0.164 56.255 56.400 0.033 0.000 0.874 99 E CB 0.220 29.943 29.700 0.039 0.000 0.914 99 E HN 0.219 nan 8.360 nan 0.000 0.498 100 I N 3.357 123.950 120.570 0.038 0.000 2.826 100 I HA -0.045 4.125 4.170 -0.000 0.000 0.295 100 I C -1.986 174.154 176.117 0.038 0.000 1.213 100 I CA -1.419 59.907 61.300 0.043 0.000 1.436 100 I CB -0.002 38.024 38.000 0.043 0.000 1.348 100 I HN -0.184 nan 8.210 nan 0.000 0.570 101 P HA 0.135 nan 4.420 nan 0.000 0.270 101 P C -1.110 176.212 177.300 0.037 0.000 1.223 101 P CA -0.261 62.864 63.100 0.041 0.000 0.785 101 P CB 0.490 32.222 31.700 0.055 0.000 0.923 102 R N 0.858 121.372 120.500 0.024 0.000 2.505 102 R HA 0.317 4.657 4.340 -0.000 0.000 0.284 102 R C -0.977 175.322 176.300 -0.001 0.000 1.324 102 R CA -0.536 55.571 56.100 0.012 0.000 1.432 102 R CB -0.054 30.244 30.300 -0.003 0.000 1.107 102 R HN 0.142 nan 8.270 nan 0.000 0.587 103 V N 2.679 122.610 119.914 0.028 0.000 2.509 103 V HA -0.023 4.097 4.120 -0.000 0.000 0.297 103 V C 1.042 177.089 176.094 -0.079 0.000 1.014 103 V CA -0.172 62.143 62.300 0.024 0.000 1.127 103 V CB 0.110 32.020 31.823 0.147 0.000 0.925 103 V HN 0.721 nan 8.190 nan 0.000 0.480 104 R N 4.284 124.624 120.500 -0.266 0.000 3.092 104 R HA -0.201 4.139 4.340 -0.000 0.000 0.245 104 R C 0.911 177.087 176.300 -0.207 0.000 0.881 104 R CA 0.629 56.485 56.100 -0.407 0.000 0.614 104 R CB -1.464 28.486 30.300 -0.584 0.000 1.128 104 R HN 0.730 nan 8.270 nan 0.000 0.483 105 R N -0.481 119.928 120.500 -0.151 0.000 3.460 105 R HA -0.284 4.056 4.340 -0.000 0.000 0.254 105 R C 1.227 177.491 176.300 -0.060 0.000 1.028 105 R CA 1.820 57.864 56.100 -0.093 0.000 0.688 105 R CB -1.727 28.514 30.300 -0.099 0.000 1.062 105 R HN 1.229 nan 8.270 nan 0.000 0.463 106 G N -1.435 107.341 108.800 -0.041 0.000 2.279 106 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.223 106 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.223 106 G C 0.920 175.825 174.900 0.008 0.000 1.015 106 G CA 0.212 45.306 45.100 -0.010 0.000 0.621 106 G HN 0.304 nan 8.290 nan 0.000 0.506 107 L N 1.370 122.588 121.223 -0.008 0.000 2.201 107 L HA 0.288 4.628 4.340 -0.000 0.000 0.212 107 L C 2.102 179.039 176.870 0.112 0.000 1.105 107 L CA 0.960 55.818 54.840 0.030 0.000 0.775 107 L CB -0.824 41.236 42.059 0.002 0.000 0.913 107 L HN 0.447 nan 8.230 nan 0.000 0.440 108 G N -0.317 108.546 108.800 0.106 0.000 2.547 108 G HA2 0.510 4.470 3.960 -0.000 0.000 0.291 108 G HA3 0.510 4.470 3.960 -0.000 0.000 0.291 108 G C -0.854 174.193 174.900 0.246 0.000 1.211 108 G CA -0.404 44.854 45.100 0.264 0.000 0.950 108 G HN 0.017 nan 8.290 nan 0.000 0.504 109 I N -1.529 119.241 120.570 0.333 0.000 3.067 109 I HA 0.705 4.875 4.170 -0.000 0.000 0.312 109 I C -0.493 175.748 176.117 0.206 0.000 1.073 109 I CA -1.445 60.006 61.300 0.252 0.000 1.016 109 I CB 2.374 40.569 38.000 0.326 0.000 1.227 109 I HN 0.604 nan 8.210 nan 0.000 0.456 110 A N 6.423 129.329 122.820 0.144 0.000 3.422 110 A HA 0.427 4.747 4.320 -0.000 0.000 0.271 110 A C -0.423 177.209 177.584 0.081 0.000 1.104 110 A CA -0.430 51.673 52.037 0.110 0.000 0.899 110 A CB -0.383 18.679 19.000 0.103 0.000 1.309 110 A HN 0.563 nan 8.150 nan 0.000 0.580 111 I N 1.159 121.768 120.570 0.065 0.000 3.017 111 I HA 0.107 4.277 4.170 -0.000 0.000 0.310 111 I C 0.177 176.326 176.117 0.053 0.000 1.220 111 I CA 0.869 62.195 61.300 0.044 0.000 1.450 111 I CB 0.359 38.359 38.000 0.001 0.000 1.317 111 I HN 0.640 nan 8.210 nan 0.000 0.570 112 L N 3.125 124.389 121.223 0.067 0.000 2.653 112 L HA 0.540 4.880 4.340 -0.000 0.000 0.257 112 L C -0.731 176.214 176.870 0.125 0.000 0.969 112 L CA -0.494 54.404 54.840 0.097 0.000 0.869 112 L CB 1.813 43.925 42.059 0.089 0.000 1.439 112 L HN 0.399 nan 8.230 nan 0.000 0.414 113 S N 0.550 116.354 115.700 0.172 0.000 2.525 113 S HA 0.839 5.309 4.470 -0.000 0.000 0.278 113 S C -0.093 174.584 174.600 0.129 0.000 1.234 113 S CA 0.471 58.786 58.200 0.191 0.000 1.058 113 S CB 0.374 63.721 63.200 0.243 0.000 0.983 113 S HN 1.253 nan 8.310 nan 0.000 0.495 114 T N 0.753 115.369 114.554 0.102 0.000 2.901 114 T HA 0.441 4.791 4.350 -0.000 0.000 0.293 114 T C 1.345 176.074 174.700 0.049 0.000 1.084 114 T CA -0.075 62.066 62.100 0.068 0.000 1.008 114 T CB 1.074 69.977 68.868 0.058 0.000 1.170 114 T HN 0.602 nan 8.240 nan 0.000 0.509 115 S N 0.669 116.385 115.700 0.026 0.000 2.400 115 S HA -0.050 4.420 4.470 -0.000 0.000 0.232 115 S C 0.958 175.571 174.600 0.021 0.000 1.025 115 S CA 0.672 58.880 58.200 0.013 0.000 0.993 115 S CB -0.656 62.543 63.200 -0.001 0.000 0.808 115 S HN 0.762 nan 8.310 nan 0.000 0.478 116 K N 2.159 122.575 120.400 0.027 0.000 3.016 116 K HA 0.506 4.826 4.320 -0.000 0.000 0.226 116 K C 0.442 177.066 176.600 0.040 0.000 1.245 116 K CA 0.106 56.411 56.287 0.029 0.000 1.174 116 K CB 0.241 32.755 32.500 0.024 0.000 1.572 116 K HN 0.524 nan 8.250 nan 0.000 0.462 117 G N -0.248 108.583 108.800 0.051 0.000 2.631 117 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.504 117 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.504 117 G C -0.831 174.117 174.900 0.080 0.000 1.306 117 G CA -1.060 44.078 45.100 0.064 0.000 0.897 117 G HN 0.074 nan 8.290 nan 0.000 0.520 118 V N 1.237 121.199 119.914 0.080 0.000 2.318 118 V HA 0.648 4.768 4.120 -0.000 0.000 0.271 118 V C 0.877 177.005 176.094 0.055 0.000 1.030 118 V CA -0.408 61.940 62.300 0.080 0.000 0.844 118 V CB 0.406 32.263 31.823 0.058 0.000 1.015 118 V HN 0.716 nan 8.190 nan 0.000 0.460 119 L N 3.615 124.873 121.223 0.059 0.000 2.260 119 L HA 0.859 5.199 4.340 -0.000 0.000 0.265 119 L C 0.534 177.437 176.870 0.055 0.000 1.015 119 L CA -0.695 54.176 54.840 0.052 0.000 0.826 119 L CB 2.262 44.351 42.059 0.049 0.000 1.373 119 L HN 0.663 nan 8.230 nan 0.000 0.450 120 T N -4.559 110.028 114.554 0.056 0.000 2.940 120 T HA 0.172 4.522 4.350 -0.000 0.000 0.288 120 T C 0.586 175.323 174.700 0.062 0.000 1.045 120 T CA -0.451 61.688 62.100 0.065 0.000 1.018 120 T CB 1.438 70.350 68.868 0.074 0.000 1.151 120 T HN 0.742 nan 8.240 nan 0.000 0.529 121 D N 0.183 120.625 120.400 0.070 0.000 2.332 121 D HA -0.225 4.415 4.640 -0.000 0.000 0.209 121 D C 1.411 177.741 176.300 0.050 0.000 0.988 121 D CA 1.165 55.202 54.000 0.062 0.000 0.912 121 D CB 0.103 40.946 40.800 0.072 0.000 0.899 121 D HN 0.581 nan 8.370 nan 0.000 0.477 122 R N 0.031 120.560 120.500 0.048 0.000 2.125 122 R HA 0.099 4.439 4.340 -0.000 0.000 0.195 122 R C 2.426 178.746 176.300 0.034 0.000 1.138 122 R CA 0.205 56.328 56.100 0.037 0.000 1.123 122 R CB 0.099 30.420 30.300 0.034 0.000 1.049 122 R HN 0.117 nan 8.270 nan 0.000 0.503 123 E N 1.526 121.748 120.200 0.037 0.000 2.045 123 E HA -0.288 4.062 4.350 -0.000 0.000 0.212 123 E C 2.024 178.644 176.600 0.034 0.000 1.039 123 E CA 1.798 58.219 56.400 0.034 0.000 0.860 123 E CB -0.320 29.402 29.700 0.038 0.000 0.776 123 E HN 0.327 nan 8.360 nan 0.000 0.467 124 A N 1.473 124.316 122.820 0.040 0.000 1.927 124 A HA -0.299 4.021 4.320 -0.000 0.000 0.220 124 A C 2.168 179.773 177.584 0.034 0.000 1.185 124 A CA 2.103 54.163 52.037 0.039 0.000 0.639 124 A CB -0.718 18.311 19.000 0.047 0.000 0.820 124 A HN 0.200 nan 8.150 nan 0.000 0.451 125 R N -0.286 120.234 120.500 0.033 0.000 2.091 125 R HA -0.187 4.153 4.340 -0.000 0.000 0.238 125 R C 2.306 178.620 176.300 0.023 0.000 1.136 125 R CA 2.029 58.146 56.100 0.028 0.000 0.959 125 R CB -0.290 30.027 30.300 0.028 0.000 0.856 125 R HN 0.576 nan 8.270 nan 0.000 0.437 126 K N 0.123 120.536 120.400 0.023 0.000 2.026 126 K HA -0.101 4.219 4.320 -0.000 0.000 0.208 126 K C 1.956 178.567 176.600 0.019 0.000 1.048 126 K CA 1.097 57.396 56.287 0.019 0.000 0.929 126 K CB -0.003 32.508 32.500 0.019 0.000 0.713 126 K HN 0.173 nan 8.250 nan 0.000 0.439 127 L N 0.701 121.937 121.223 0.021 0.000 2.353 127 L HA -0.040 4.300 4.340 -0.000 0.000 0.220 127 L C 0.895 177.776 176.870 0.019 0.000 1.133 127 L CA 1.699 56.552 54.840 0.020 0.000 0.798 127 L CB -1.483 40.591 42.059 0.024 0.000 0.922 127 L HN 0.630 nan 8.230 nan 0.000 0.445 128 G N 0.531 109.343 108.800 0.020 0.000 2.367 128 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.295 128 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.295 128 G C 0.294 175.205 174.900 0.019 0.000 1.019 128 G CA 0.535 45.646 45.100 0.019 0.000 1.224 128 G HN 0.369 nan 8.290 nan 0.000 0.510 129 V N -1.723 118.205 119.914 0.024 0.000 5.994 129 V HA 1.126 5.246 4.120 -0.000 0.000 0.290 129 V C 0.975 177.087 176.094 0.029 0.000 1.597 129 V CA 0.017 62.331 62.300 0.024 0.000 0.696 129 V CB 1.274 33.112 31.823 0.026 0.000 1.436 129 V HN 2.094 nan 8.190 nan 0.000 0.409 130 G N -2.785 106.035 108.800 0.034 0.000 2.356 130 G HA2 0.753 4.713 3.960 -0.000 0.000 0.294 130 G HA3 0.753 4.713 3.960 -0.000 0.000 0.294 130 G C -0.478 174.456 174.900 0.056 0.000 1.423 130 G CA 0.253 45.381 45.100 0.046 0.000 0.806 130 G HN 2.258 nan 8.290 nan 0.000 0.527 131 G N -1.304 107.549 108.800 0.087 0.000 2.343 131 G HA2 0.461 4.420 3.960 -0.000 0.000 0.289 131 G HA3 0.461 4.420 3.960 -0.000 0.000 0.289 131 G C -1.017 174.017 174.900 0.223 0.000 1.295 131 G CA -0.121 45.052 45.100 0.122 0.000 0.869 131 G HN 0.857 nan 8.290 nan 0.000 0.522 132 E N 0.170 120.548 120.200 0.298 0.000 2.491 132 E HA 0.080 4.430 4.350 -0.000 0.000 0.250 132 E C 0.546 177.225 176.600 0.132 0.000 1.061 132 E CA -0.289 56.277 56.400 0.276 0.000 0.942 132 E CB 0.179 30.027 29.700 0.247 0.000 0.957 132 E HN 0.453 nan 8.360 nan 0.000 0.480 133 L N 7.635 128.902 121.223 0.074 0.000 2.505 133 L HA -0.060 4.280 4.340 -0.000 0.000 0.275 133 L C 1.044 177.938 176.870 0.040 0.000 1.264 133 L CA -0.512 54.360 54.840 0.054 0.000 1.148 133 L CB -0.008 42.071 42.059 0.033 0.000 1.377 133 L HN 0.796 nan 8.230 nan 0.000 0.442 134 I N 2.509 123.122 120.570 0.073 0.000 2.151 134 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 134 I C 1.276 177.412 176.117 0.032 0.000 1.080 134 I CA 1.446 62.791 61.300 0.076 0.000 1.339 134 I CB -1.163 36.913 38.000 0.125 0.000 1.039 134 I HN 0.855 nan 8.210 nan 0.000 0.409 135 C N -1.351 117.963 119.300 0.024 0.000 3.301 135 C HA 0.576 5.036 4.460 -0.000 0.000 0.324 135 C C -1.264 173.741 174.990 0.025 0.000 1.543 135 C CA -0.800 58.220 59.018 0.003 0.000 1.114 135 C CB 1.283 28.998 27.740 -0.042 0.000 1.760 135 C HN 0.549 nan 8.230 nan 0.000 0.402 136 E N 0.459 120.663 120.200 0.005 0.000 2.381 136 E HA 0.692 5.042 4.350 -0.000 0.000 0.286 136 E C -1.537 175.054 176.600 -0.015 0.000 0.960 136 E CA -0.711 55.733 56.400 0.073 0.000 0.793 136 E CB 1.737 31.549 29.700 0.187 0.000 1.225 136 E HN 0.970 nan 8.360 nan 0.000 0.420 137 V N 2.517 122.438 119.914 0.012 0.000 3.113 137 V HA 0.746 4.866 4.120 -0.000 0.000 0.316 137 V C -0.506 175.662 176.094 0.123 0.000 1.125 137 V CA -0.312 61.855 62.300 -0.222 0.000 1.026 137 V CB 1.392 32.912 31.823 -0.505 0.000 1.080 137 V HN 0.979 nan 8.190 nan 0.000 0.444 138 W N 0.000 121.297 121.300 -0.004 0.000 2.388 138 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 138 W CA 0.000 57.512 57.345 0.278 0.000 1.226 138 W CB 0.000 29.585 29.460 0.209 0.000 1.126 138 W HN 0.000 nan 8.180 nan 0.000 0.535