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 3ko4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 0.000 176.397 176.300 0.161 0.000 1.140 1 M CA 0.000 55.451 55.300 0.252 0.000 0.988 1 M CB 0.000 32.710 32.600 0.183 0.000 1.302 2 R N 0.522 121.120 120.500 0.162 0.000 2.744 2 R HA 0.957 5.202 4.340 -0.159 0.000 0.279 2 R C -1.735 174.566 176.300 0.001 0.000 0.977 2 R CA -1.000 55.096 56.100 -0.008 0.000 0.906 2 R CB 2.587 32.837 30.300 -0.083 0.000 1.197 2 R HN 1.080 nan 8.270 nan 0.000 0.463 3 V N 3.188 123.051 119.914 -0.085 0.000 2.668 3 V HA 0.366 4.391 4.120 -0.159 0.000 0.304 3 V C -1.148 174.980 176.094 0.057 0.000 1.071 3 V CA -0.666 61.645 62.300 0.020 0.000 0.894 3 V CB 2.254 34.101 31.823 0.041 0.000 1.008 3 V HN 0.464 nan 8.190 nan 0.000 0.425 4 V N 8.149 128.185 119.914 0.204 0.000 2.350 4 V HA 0.506 4.530 4.120 -0.159 0.000 0.276 4 V C 0.013 176.266 176.094 0.265 0.000 1.028 4 V CA -0.252 62.210 62.300 0.271 0.000 0.860 4 V CB 1.441 33.436 31.823 0.285 0.000 0.990 4 V HN 0.676 nan 8.190 nan 0.000 0.453 5 I N 5.326 125.996 120.570 0.166 0.000 2.339 5 I HA 0.435 4.509 4.170 -0.159 0.000 0.290 5 I C -0.065 176.120 176.117 0.114 0.000 0.994 5 I CA -0.290 61.072 61.300 0.103 0.000 1.191 5 I CB 1.512 39.548 38.000 0.060 0.000 1.343 5 I HN 0.552 nan 8.210 nan 0.000 0.458 6 Q N 5.722 125.586 119.800 0.106 0.000 2.333 6 Q HA 0.432 4.676 4.340 -0.159 0.000 0.268 6 Q C -0.564 175.461 176.000 0.042 0.000 1.007 6 Q CA -0.814 55.047 55.803 0.098 0.000 0.810 6 Q CB 2.698 31.548 28.738 0.187 0.000 1.264 6 Q HN 0.469 nan 8.270 nan 0.000 0.452 7 R N 1.813 122.307 120.500 -0.011 0.000 2.438 7 R HA 0.411 4.655 4.340 -0.159 0.000 0.287 7 R C -0.701 175.620 176.300 0.035 0.000 1.077 7 R CA -0.094 55.976 56.100 -0.051 0.000 1.034 7 R CB 0.511 30.647 30.300 -0.273 0.000 0.993 7 R HN 0.494 nan 8.270 nan 0.000 0.459 8 V N 1.016 120.999 119.914 0.114 0.000 3.087 8 V HA 0.335 4.359 4.120 -0.159 0.000 0.306 8 V C 0.149 176.292 176.094 0.081 0.000 1.187 8 V CA -1.095 61.255 62.300 0.083 0.000 0.999 8 V CB 2.255 34.111 31.823 0.054 0.000 1.049 8 V HN 0.673 nan 8.190 nan 0.000 0.431 9 K N 1.500 121.923 120.400 0.039 0.000 2.432 9 K HA 0.395 4.620 4.320 -0.159 0.000 0.196 9 K C 0.711 177.283 176.600 -0.046 0.000 1.038 9 K CA 1.176 57.459 56.287 -0.007 0.000 0.986 9 K CB 0.196 32.698 32.500 0.002 0.000 0.782 9 K HN 1.394 nan 8.250 nan 0.000 0.485 10 G N -0.358 108.427 108.800 -0.025 0.000 2.402 10 G HA2 0.471 4.335 3.960 -0.159 0.000 0.301 10 G HA3 0.471 4.335 3.960 -0.159 0.000 0.301 10 G C -1.897 172.995 174.900 -0.012 0.000 1.615 10 G CA -0.326 44.754 45.100 -0.033 0.000 0.889 10 G HN 0.163 nan 8.290 nan 0.000 0.647 11 A N 0.841 123.651 122.820 -0.016 0.000 2.427 11 A HA 0.835 5.059 4.320 -0.159 0.000 0.298 11 A C -0.844 176.734 177.584 -0.010 0.000 1.036 11 A CA -0.565 51.468 52.037 -0.007 0.000 0.701 11 A CB 1.189 20.183 19.000 -0.010 0.000 1.250 11 A HN 0.970 nan 8.150 nan 0.000 0.412 12 I N 3.017 123.586 120.570 -0.001 0.000 2.382 12 I HA 0.328 4.402 4.170 -0.159 0.000 0.285 12 I C -0.511 175.608 176.117 0.003 0.000 1.007 12 I CA -0.357 60.943 61.300 -0.000 0.000 1.142 12 I CB 1.459 39.461 38.000 0.003 0.000 1.289 12 I HN 0.640 nan 8.210 nan 0.000 0.453 13 L N 5.967 127.189 121.223 -0.002 0.000 2.334 13 L HA 0.577 4.821 4.340 -0.159 0.000 0.277 13 L C -0.232 176.641 176.870 0.004 0.000 1.075 13 L CA 0.316 55.154 54.840 -0.003 0.000 0.804 13 L CB 1.324 43.378 42.059 -0.008 0.000 1.174 13 L HN 0.595 nan 8.230 nan 0.000 0.438 14 S N 2.413 118.117 115.700 0.006 0.000 2.651 14 S HA 0.792 5.167 4.470 -0.159 0.000 0.279 14 S C -1.071 173.550 174.600 0.036 0.000 1.148 14 S CA -0.506 57.708 58.200 0.024 0.000 0.837 14 S CB 2.180 65.402 63.200 0.038 0.000 1.138 14 S HN 0.595 nan 8.310 nan 0.000 0.478 15 V N -0.721 119.230 119.914 0.061 0.000 3.167 15 V HA 0.758 4.783 4.120 -0.159 0.000 0.310 15 V C -0.156 176.004 176.094 0.109 0.000 1.207 15 V CA -1.369 60.991 62.300 0.100 0.000 1.059 15 V CB 1.257 33.124 31.823 0.072 0.000 1.079 15 V HN 0.708 nan 8.190 nan 0.000 0.446 27 L N 0.566 121.811 121.223 0.036 0.000 2.319 27 L HA 0.877 5.122 4.340 -0.159 0.000 0.267 27 L C 0.223 177.115 176.870 0.037 0.000 1.011 27 L CA -1.370 53.498 54.840 0.048 0.000 0.818 27 L CB 2.074 44.176 42.059 0.072 0.000 1.316 27 L HN 0.891 nan 8.230 nan 0.000 0.432 28 E N 0.610 120.831 120.200 0.037 0.000 2.212 28 E HA 0.592 4.846 4.350 -0.159 0.000 0.268 28 E C -1.017 175.599 176.600 0.027 0.000 0.902 28 E CA -0.756 55.660 56.400 0.027 0.000 0.779 28 E CB 2.131 31.845 29.700 0.023 0.000 1.172 28 E HN 0.374 nan 8.360 nan 0.000 0.409 29 I N 3.348 123.930 120.570 0.020 0.000 2.556 29 I HA 0.036 4.111 4.170 -0.159 0.000 0.284 29 I C 0.690 176.816 176.117 0.014 0.000 1.114 29 I CA 0.063 61.373 61.300 0.016 0.000 1.418 29 I CB 0.404 38.411 38.000 0.011 0.000 1.394 29 I HN 0.740 nan 8.210 nan 0.000 0.552 30 I N 1.439 122.017 120.570 0.014 0.000 3.718 30 I HA 0.289 4.363 4.170 -0.159 0.000 0.297 30 I C 0.678 176.800 176.117 0.008 0.000 1.220 30 I CA 0.512 61.820 61.300 0.013 0.000 1.381 30 I CB 0.348 38.359 38.000 0.018 0.000 1.238 30 I HN 0.336 nan 8.210 nan 0.000 0.448 31 S N 0.224 115.927 115.700 0.005 0.000 2.600 31 S HA 0.720 5.094 4.470 -0.159 0.000 0.300 31 S C -0.932 173.663 174.600 -0.007 0.000 1.087 31 S CA -0.483 57.717 58.200 -0.001 0.000 0.965 31 S CB 1.723 64.922 63.200 -0.002 0.000 1.089 31 S HN 0.466 nan 8.310 nan 0.000 0.496 32 E N 1.490 121.682 120.200 -0.013 0.000 2.347 32 E HA 0.554 4.809 4.350 -0.159 0.000 0.285 32 E C -1.529 175.056 176.600 -0.026 0.000 0.925 32 E CA -0.627 55.763 56.400 -0.018 0.000 0.779 32 E CB 0.933 30.624 29.700 -0.015 0.000 1.233 32 E HN 0.657 nan 8.360 nan 0.000 0.414 33 I N 0.692 121.243 120.570 -0.032 0.000 2.828 33 I HA 0.643 4.717 4.170 -0.159 0.000 0.302 33 I C -0.264 175.820 176.117 -0.055 0.000 1.101 33 I CA -0.981 60.294 61.300 -0.042 0.000 1.031 33 I CB 1.888 39.864 38.000 -0.039 0.000 1.231 33 I HN 0.287 nan 8.210 nan 0.000 0.427 34 K N 1.993 122.342 120.400 -0.085 0.000 2.779 34 K HA 0.350 4.574 4.320 -0.159 0.000 0.272 34 K C -0.085 176.401 176.600 -0.189 0.000 0.983 34 K CA -0.784 55.432 56.287 -0.119 0.000 1.543 34 K CB -0.376 32.048 32.500 -0.127 0.000 2.262 34 K HN 0.611 nan 8.250 nan 0.000 0.837 35 N N 0.994 119.482 118.700 -0.353 0.000 2.225 35 N HA 0.009 4.653 4.740 -0.159 0.000 0.257 35 N C 0.600 175.767 175.510 -0.572 0.000 1.252 35 N CA 1.646 54.319 53.050 -0.628 0.000 0.833 35 N CB 0.227 37.888 38.487 -1.376 0.000 1.068 35 N HN 0.656 nan 8.380 nan 0.000 0.468 36 G N 0.690 109.422 108.800 -0.114 0.000 2.291 36 G HA2 0.071 3.936 3.960 -0.159 0.000 0.249 36 G HA3 0.071 3.936 3.960 -0.159 0.000 0.249 36 G C -1.545 173.609 174.900 0.422 0.000 1.340 36 G CA -0.798 44.459 45.100 0.263 0.000 1.017 36 G HN 0.408 nan 8.290 nan 0.000 0.470 37 L N 0.215 121.623 121.223 0.307 0.000 2.319 37 L HA 0.860 5.104 4.340 -0.159 0.000 0.267 37 L C -0.381 176.508 176.870 0.031 0.000 1.011 37 L CA -1.051 53.902 54.840 0.189 0.000 0.818 37 L CB 2.218 44.402 42.059 0.209 0.000 1.316 37 L HN 0.657 nan 8.230 nan 0.000 0.432 38 I N 0.567 121.102 120.570 -0.058 0.000 2.533 38 I HA 0.443 4.518 4.170 -0.159 0.000 0.290 38 I C -1.419 174.488 176.117 -0.350 0.000 1.056 38 I CA -0.207 60.949 61.300 -0.240 0.000 1.057 38 I CB 1.604 39.434 38.000 -0.283 0.000 1.240 38 I HN 0.605 nan 8.210 nan 0.000 0.423 39 C N 7.171 126.210 119.300 -0.434 0.000 2.344 39 C HA 0.477 4.841 4.460 -0.159 0.000 0.326 39 C C -0.470 174.305 174.990 -0.358 0.000 1.201 39 C CA -0.717 58.126 59.018 -0.291 0.000 1.410 39 C CB -0.023 27.640 27.740 -0.128 0.000 2.070 39 C HN 0.506 nan 8.230 nan 0.000 0.445 40 F N 3.263 123.226 119.950 0.021 0.000 2.444 40 F HA 0.422 4.945 4.527 -0.008 0.000 0.360 40 F C 0.459 176.283 175.800 0.040 0.000 1.106 40 F CA -0.359 57.653 58.000 0.019 0.000 1.170 40 F CB 0.465 39.457 39.000 -0.012 0.000 1.113 40 F HN 0.383 nan 8.300 nan 0.000 0.521 41 L N 3.918 125.272 121.223 0.219 0.000 2.324 41 L HA 0.538 4.783 4.340 -0.159 0.000 0.274 41 L C 0.117 177.132 176.870 0.242 0.000 1.012 41 L CA -0.409 54.558 54.840 0.212 0.000 0.859 41 L CB 0.750 42.946 42.059 0.228 0.000 1.224 41 L HN 0.749 nan 8.230 nan 0.000 0.429 42 G N 5.760 114.657 108.800 0.162 0.000 2.327 42 G HA2 0.490 4.355 3.960 -0.159 0.000 0.302 42 G HA3 0.490 4.355 3.960 -0.159 0.000 0.302 42 G C -0.453 174.718 174.900 0.453 0.000 1.113 42 G CA -0.408 44.794 45.100 0.169 0.000 0.921 42 G HN 0.547 nan 8.290 nan 0.000 0.425 43 I N 2.849 123.756 120.570 0.562 0.000 2.315 43 I HA 0.177 4.251 4.170 -0.159 0.000 0.291 43 I C 0.438 176.837 176.117 0.469 0.000 1.006 43 I CA -0.792 60.812 61.300 0.506 0.000 1.265 43 I CB 1.084 39.315 38.000 0.385 0.000 1.387 43 I HN 0.430 nan 8.210 nan 0.000 0.475 44 H N 6.831 126.050 119.070 0.248 0.000 2.525 44 H HA 0.121 4.579 4.556 -0.163 0.000 0.339 44 H C 0.753 175.998 175.328 -0.138 0.000 1.109 44 H CA -0.332 55.613 56.048 -0.171 0.000 1.352 44 H CB 1.492 31.268 29.762 0.022 0.000 1.461 44 H HN 0.685 nan 8.280 nan 0.000 0.533 45 K N 2.953 123.118 120.400 -0.392 0.000 2.189 45 K HA -0.205 4.019 4.320 -0.159 0.000 0.207 45 K C 0.568 177.168 176.600 0.000 0.000 1.046 45 K CA 1.921 58.099 56.287 -0.182 0.000 0.928 45 K CB 0.106 32.453 32.500 -0.255 0.000 0.720 45 K HN 0.323 nan 8.250 nan 0.000 0.458 46 N N 1.268 120.114 118.700 0.245 0.000 2.295 46 N HA 0.033 4.677 4.740 -0.159 0.000 0.221 46 N C -0.986 174.621 175.510 0.161 0.000 1.129 46 N CA 0.107 53.265 53.050 0.179 0.000 0.836 46 N CB 0.298 38.870 38.487 0.142 0.000 1.040 46 N HN 0.212 nan 8.380 nan 0.000 0.494 47 D N 1.136 121.584 120.400 0.079 0.000 2.352 47 D HA 0.035 4.579 4.640 -0.159 0.000 0.245 47 D C 0.669 177.001 176.300 0.054 0.000 1.224 47 D CA 0.195 54.214 54.000 0.031 0.000 0.879 47 D CB 0.751 41.494 40.800 -0.094 0.000 1.057 47 D HN 0.210 nan 8.370 nan 0.000 0.491 48 T N -0.691 113.996 114.554 0.223 0.000 2.788 48 T HA -0.011 4.243 4.350 -0.159 0.000 0.287 48 T C 1.432 176.501 174.700 0.615 0.000 1.007 48 T CA -0.898 61.415 62.100 0.355 0.000 1.005 48 T CB 1.162 70.168 68.868 0.230 0.000 1.012 48 T HN 0.548 nan 8.240 nan 0.000 0.530 49 W N 0.933 122.448 121.300 0.359 0.000 2.392 49 W HA -0.143 4.422 4.660 -0.159 0.000 0.279 49 W C 1.270 177.861 176.519 0.120 0.000 1.225 49 W CA 0.942 58.395 57.345 0.181 0.000 1.233 49 W CB 0.026 29.501 29.460 0.025 0.000 1.122 49 W HN 0.729 nan 8.180 nan 0.000 0.561 50 E N 0.686 120.921 120.200 0.059 0.000 2.110 50 E HA -0.204 4.050 4.350 -0.159 0.000 0.193 50 E C 1.584 178.142 176.600 -0.069 0.000 0.988 50 E CA 1.440 57.790 56.400 -0.083 0.000 0.804 50 E CB -0.750 28.953 29.700 0.005 0.000 0.745 50 E HN 0.466 nan 8.360 nan 0.000 0.458 51 D N 0.938 121.360 120.400 0.036 0.000 2.104 51 D HA -0.151 4.393 4.640 -0.159 0.000 0.194 51 D C 1.880 178.204 176.300 0.040 0.000 0.994 51 D CA 1.492 55.507 54.000 0.024 0.000 0.830 51 D CB -0.020 40.828 40.800 0.080 0.000 0.959 51 D HN 0.136 nan 8.370 nan 0.000 0.452 52 A N 1.160 124.021 122.820 0.068 0.000 1.858 52 A HA -0.171 4.053 4.320 -0.159 0.000 0.216 52 A C 2.259 179.624 177.584 -0.365 0.000 1.190 52 A CA 1.025 53.012 52.037 -0.084 0.000 0.617 52 A CB -0.852 18.040 19.000 -0.179 0.000 0.827 52 A HN 0.104 nan 8.150 nan 0.000 0.443 53 L N -1.767 119.071 121.223 -0.641 0.000 2.034 53 L HA -0.256 3.988 4.340 -0.159 0.000 0.217 53 L C 2.429 179.125 176.870 -0.289 0.000 1.077 53 L CA 2.410 56.913 54.840 -0.561 0.000 0.769 53 L CB -1.152 40.583 42.059 -0.540 0.000 0.890 53 L HN 0.600 nan 8.230 nan 0.000 0.435 54 Y N -0.811 119.328 120.300 -0.269 0.000 2.145 54 Y HA -0.271 4.180 4.550 -0.165 0.000 0.286 54 Y C 2.490 178.288 175.900 -0.169 0.000 1.145 54 Y CA 1.393 59.379 58.100 -0.190 0.000 1.148 54 Y CB 0.047 38.418 38.460 -0.150 0.000 0.981 54 Y HN 0.058 nan 8.280 nan 0.000 0.507 55 I N 0.254 120.874 120.570 0.083 0.000 2.208 55 I HA -0.329 3.746 4.170 -0.159 0.000 0.245 55 I C 2.286 178.366 176.117 -0.061 0.000 1.097 55 I CA 1.654 62.990 61.300 0.060 0.000 1.363 55 I CB -1.124 36.937 38.000 0.102 0.000 1.051 55 I HN 0.355 nan 8.210 nan 0.000 0.413 56 I N 0.471 120.879 120.570 -0.270 0.000 2.133 56 I HA -0.314 3.760 4.170 -0.159 0.000 0.238 56 I C 2.843 178.701 176.117 -0.431 0.000 1.074 56 I CA 1.421 62.334 61.300 -0.644 0.000 1.342 56 I CB -0.529 36.939 38.000 -0.887 0.000 1.053 56 I HN 0.184 nan 8.210 nan 0.000 0.404 57 R N 1.449 121.728 120.500 -0.368 0.000 2.113 57 R HA -0.230 4.015 4.340 -0.159 0.000 0.244 57 R C 2.203 178.351 176.300 -0.253 0.000 1.142 57 R CA 1.705 57.625 56.100 -0.301 0.000 0.953 57 R CB -0.243 29.864 30.300 -0.322 0.000 0.860 57 R HN 0.171 nan 8.270 nan 0.000 0.438 58 K N 0.481 120.708 120.400 -0.289 0.000 2.057 58 K HA -0.100 4.125 4.320 -0.159 0.000 0.206 58 K C 2.257 178.814 176.600 -0.072 0.000 1.050 58 K CA 1.421 57.581 56.287 -0.213 0.000 0.935 58 K CB -0.689 31.666 32.500 -0.242 0.000 0.715 58 K HN 0.310 nan 8.250 nan 0.000 0.439 59 C N 0.980 120.276 119.300 -0.007 0.000 2.413 59 C HA -0.081 4.283 4.460 -0.159 0.000 0.276 59 C C 2.788 177.846 174.990 0.114 0.000 1.248 59 C CA 0.680 59.770 59.018 0.121 0.000 1.742 59 C CB -0.902 27.041 27.740 0.338 0.000 2.017 59 C HN 0.360 nan 8.230 nan 0.000 0.481 60 L N 0.197 121.440 121.223 0.034 0.000 2.209 60 L HA 0.024 4.269 4.340 -0.159 0.000 0.207 60 L C 1.780 178.609 176.870 -0.068 0.000 1.094 60 L CA 1.158 55.980 54.840 -0.030 0.000 0.790 60 L CB -0.440 41.553 42.059 -0.110 0.000 0.932 60 L HN 0.465 nan 8.230 nan 0.000 0.447 61 N N -0.381 118.277 118.700 -0.069 0.000 2.187 61 N HA 0.208 4.852 4.740 -0.159 0.000 0.212 61 N C 0.171 175.667 175.510 -0.023 0.000 1.152 61 N CA -0.066 52.945 53.050 -0.064 0.000 0.872 61 N CB 1.244 39.670 38.487 -0.102 0.000 1.025 61 N HN 0.207 nan 8.380 nan 0.000 0.514 62 L N 1.574 122.801 121.223 0.007 0.000 2.380 62 L HA 0.203 4.447 4.340 -0.159 0.000 0.273 62 L C 0.549 177.482 176.870 0.105 0.000 1.138 62 L CA -0.125 54.736 54.840 0.035 0.000 0.832 62 L CB 0.746 42.819 42.059 0.023 0.000 1.124 62 L HN -0.170 nan 8.230 nan 0.000 0.454 63 R N 4.957 125.528 120.500 0.120 0.000 2.565 63 R HA 0.247 4.491 4.340 -0.159 0.000 0.286 63 R C 0.238 176.688 176.300 0.249 0.000 1.256 63 R CA -0.114 56.094 56.100 0.180 0.000 1.238 63 R CB 0.294 30.682 30.300 0.146 0.000 1.153 63 R HN 0.619 nan 8.270 nan 0.000 0.553 64 L N 0.439 121.761 121.223 0.165 0.000 2.664 64 L HA 0.288 4.532 4.340 -0.159 0.000 0.233 64 L C 0.215 176.845 176.870 -0.401 0.000 1.113 64 L CA -0.160 54.648 54.840 -0.053 0.000 0.896 64 L CB 0.307 42.174 42.059 -0.319 0.000 1.163 64 L HN 0.407 nan 8.230 nan 0.000 0.497 65 W N 1.758 123.024 121.300 -0.057 0.000 2.429 65 W HA 0.315 4.886 4.660 -0.149 0.000 0.314 65 W C -0.187 176.232 176.519 -0.166 0.000 1.062 65 W CA -0.963 56.306 57.345 -0.127 0.000 1.211 65 W CB 1.041 30.466 29.460 -0.057 0.000 1.305 65 W HN -0.012 nan 8.180 nan 0.000 0.476 66 N N 2.327 120.984 118.700 -0.071 0.000 2.381 66 N HA -0.053 4.591 4.740 -0.159 0.000 0.241 66 N C -0.419 175.094 175.510 0.005 0.000 1.279 66 N CA 0.387 53.383 53.050 -0.090 0.000 0.896 66 N CB 0.468 38.860 38.487 -0.158 0.000 1.118 66 N HN 0.319 nan 8.380 nan 0.000 0.438 67 N N 0.429 119.126 118.700 -0.006 0.000 2.648 67 N HA 0.054 4.698 4.740 -0.159 0.000 0.261 67 N C -1.394 174.113 175.510 -0.005 0.000 1.138 67 N CA -0.348 52.703 53.050 0.001 0.000 0.804 67 N CB 0.282 38.772 38.487 0.004 0.000 1.237 67 N HN 0.334 nan 8.380 nan 0.000 0.532 68 D N 2.079 122.476 120.400 -0.006 0.000 2.882 68 D HA -0.265 4.279 4.640 -0.159 0.000 0.213 68 D C 0.273 176.570 176.300 -0.004 0.000 1.239 68 D CA 1.446 55.443 54.000 -0.006 0.000 0.611 68 D CB -0.384 40.412 40.800 -0.007 0.000 0.984 68 D HN 0.772 nan 8.370 nan 0.000 0.396 69 N N -0.863 117.834 118.700 -0.004 0.000 2.472 69 N HA -0.129 4.515 4.740 -0.159 0.000 0.276 69 N C -1.346 174.165 175.510 0.002 0.000 1.534 69 N CA 0.780 53.830 53.050 0.000 0.000 3.021 69 N CB -0.262 38.226 38.487 0.002 0.000 1.623 69 N HN 0.149 nan 8.380 nan 0.000 1.187 70 K N 1.445 121.848 120.400 0.005 0.000 2.206 70 K HA 0.526 4.750 4.320 -0.159 0.000 0.264 70 K C -0.208 176.394 176.600 0.003 0.000 0.967 70 K CA -0.538 55.759 56.287 0.017 0.000 0.844 70 K CB 1.798 34.316 32.500 0.030 0.000 1.099 70 K HN 0.401 nan 8.250 nan 0.000 0.441 71 T N -1.120 113.440 114.554 0.010 0.000 2.860 71 T HA 0.085 4.339 4.350 -0.159 0.000 0.299 71 T C -0.216 174.514 174.700 0.049 0.000 1.045 71 T CA -0.557 61.502 62.100 -0.069 0.000 1.071 71 T CB -0.083 68.780 68.868 -0.007 0.000 0.985 71 T HN 0.713 nan 8.240 nan 0.000 0.537 72 W N 1.343 122.649 121.300 0.011 0.000 6.691 72 W HA -0.120 4.437 4.660 -0.172 0.000 0.427 72 W C 0.457 176.986 176.519 0.016 0.000 1.730 72 W CA 0.955 58.300 57.345 0.000 0.000 1.093 72 W CB -1.602 27.849 29.460 -0.015 0.000 2.949 72 W HN 1.017 nan 8.180 nan 0.000 1.461 73 D N -0.284 120.216 120.400 0.168 0.000 2.559 73 D HA 0.043 4.587 4.640 -0.159 0.000 0.296 73 D C 0.587 176.954 176.300 0.112 0.000 1.118 73 D CA 0.676 54.748 54.000 0.120 0.000 0.967 73 D CB 0.416 41.259 40.800 0.071 0.000 1.607 73 D HN -0.215 nan 8.370 nan 0.000 0.493 74 K N 1.504 121.991 120.400 0.145 0.000 2.182 74 K HA 0.370 4.595 4.320 -0.159 0.000 0.262 74 K C -0.011 176.753 176.600 0.274 0.000 0.957 74 K CA -0.573 55.793 56.287 0.132 0.000 0.842 74 K CB 1.556 34.091 32.500 0.058 0.000 1.099 74 K HN 0.300 nan 8.250 nan 0.000 0.438 75 N N -0.643 118.153 118.700 0.161 0.000 2.514 75 N HA 0.109 4.754 4.740 -0.159 0.000 0.299 75 N C 0.928 176.517 175.510 0.131 0.000 1.292 75 N CA -0.506 52.686 53.050 0.237 0.000 0.963 75 N CB -0.253 38.286 38.487 0.086 0.000 1.124 75 N HN 0.085 nan 8.380 nan 0.000 0.580 76 V N -1.315 118.675 119.914 0.127 0.000 2.446 76 V HA -0.013 4.011 4.120 -0.159 0.000 0.244 76 V C 2.072 178.013 176.094 -0.255 0.000 1.039 76 V CA 1.167 63.426 62.300 -0.069 0.000 1.045 76 V CB -1.013 30.891 31.823 0.135 0.000 0.681 76 V HN 0.527 nan 8.190 nan 0.000 0.459 77 K N 0.824 121.004 120.400 -0.366 0.000 2.032 77 K HA -0.193 4.032 4.320 -0.159 0.000 0.209 77 K C 1.977 178.446 176.600 -0.219 0.000 1.048 77 K CA 1.948 57.951 56.287 -0.473 0.000 0.927 77 K CB -0.493 31.720 32.500 -0.479 0.000 0.712 77 K HN 0.501 nan 8.250 nan 0.000 0.441 78 D N 1.245 121.527 120.400 -0.196 0.000 2.104 78 D HA -0.169 4.375 4.640 -0.159 0.000 0.194 78 D C 1.800 177.958 176.300 -0.236 0.000 0.994 78 D CA 1.211 55.111 54.000 -0.166 0.000 0.830 78 D CB -0.312 40.408 40.800 -0.132 0.000 0.959 78 D HN 0.177 nan 8.370 nan 0.000 0.452 79 L N 0.374 121.347 121.223 -0.417 0.000 2.627 79 L HA 0.063 4.307 4.340 -0.159 0.000 0.233 79 L C 0.164 176.676 176.870 -0.596 0.000 1.144 79 L CA -0.071 54.366 54.840 -0.671 0.000 0.892 79 L CB -0.641 40.646 42.059 -1.285 0.000 1.039 79 L HN 0.046 nan 8.230 nan 0.000 0.442 80 N N 0.429 118.981 118.700 -0.246 0.000 2.667 80 N HA -0.233 4.411 4.740 -0.159 0.000 0.263 80 N C -0.811 174.796 175.510 0.161 0.000 1.038 80 N CA 0.561 53.624 53.050 0.022 0.000 0.749 80 N CB -0.450 38.048 38.487 0.019 0.000 0.892 80 N HN 0.216 nan 8.380 nan 0.000 0.546 81 Y N 0.549 120.840 120.300 -0.015 0.000 2.618 81 Y HA 0.450 4.904 4.550 -0.161 0.000 0.326 81 Y C 1.060 177.026 175.900 0.110 0.000 1.168 81 Y CA -0.991 57.072 58.100 -0.062 0.000 1.269 81 Y CB 0.834 39.119 38.460 -0.292 0.000 1.388 81 Y HN 0.096 nan 8.280 nan 0.000 0.528 82 E N 0.338 120.666 120.200 0.214 0.000 2.299 82 E HA 0.676 4.930 4.350 -0.159 0.000 0.260 82 E C -1.698 174.992 176.600 0.149 0.000 0.944 82 E CA -0.976 55.515 56.400 0.151 0.000 0.815 82 E CB 2.123 31.840 29.700 0.029 0.000 1.252 82 E HN 0.161 nan 8.360 nan 0.000 0.418 83 L N 1.173 122.452 121.223 0.093 0.000 2.401 83 L HA 0.399 4.644 4.340 -0.159 0.000 0.266 83 L C -1.441 175.383 176.870 -0.077 0.000 0.991 83 L CA -0.678 54.173 54.840 0.019 0.000 0.818 83 L CB 1.849 43.908 42.059 -0.000 0.000 1.321 83 L HN 0.391 nan 8.230 nan 0.000 0.413 84 L N 4.613 125.762 121.223 -0.123 0.000 2.345 84 L HA 0.601 4.845 4.340 -0.159 0.000 0.274 84 L C -1.211 175.523 176.870 -0.227 0.000 0.999 84 L CA -0.207 54.543 54.840 -0.149 0.000 0.849 84 L CB 0.924 42.909 42.059 -0.123 0.000 1.220 84 L HN 0.284 nan 8.230 nan 0.000 0.422 85 I N 6.500 126.937 120.570 -0.222 0.000 2.307 85 I HA 0.384 4.458 4.170 -0.159 0.000 0.289 85 I C -0.113 175.996 176.117 -0.014 0.000 1.021 85 I CA -0.510 60.654 61.300 -0.226 0.000 1.224 85 I CB 1.263 39.021 38.000 -0.403 0.000 1.376 85 I HN 0.199 nan 8.210 nan 0.000 0.470 86 V N 4.842 124.740 119.914 -0.026 0.000 2.513 86 V HA 0.324 4.349 4.120 -0.159 0.000 0.299 86 V C 0.586 176.812 176.094 0.220 0.000 1.035 86 V CA -0.675 61.681 62.300 0.095 0.000 0.889 86 V CB 2.020 33.852 31.823 0.015 0.000 0.988 86 V HN 0.779 nan 8.190 nan 0.000 0.440 87 S N 3.292 119.098 115.700 0.176 0.000 2.481 87 S HA 0.268 4.642 4.470 -0.159 0.000 0.276 87 S C -0.148 174.528 174.600 0.126 0.000 1.247 87 S CA -0.354 57.908 58.200 0.103 0.000 1.053 87 S CB 0.124 63.041 63.200 -0.470 0.000 0.925 87 S HN 0.666 nan 8.310 nan 0.000 0.491 88 Q N 4.446 124.358 119.800 0.187 0.000 2.907 88 Q HA 0.159 4.404 4.340 -0.159 0.000 0.262 88 Q C 0.694 176.717 176.000 0.038 0.000 0.997 88 Q CA -0.290 55.558 55.803 0.075 0.000 0.797 88 Q CB 0.399 29.158 28.738 0.036 0.000 1.228 88 Q HN 0.919 nan 8.270 nan 0.000 0.466 89 F N -0.154 119.729 119.950 -0.111 0.000 2.141 89 F HA -0.261 4.183 4.527 -0.139 0.000 0.300 89 F C 1.847 177.595 175.800 -0.086 0.000 1.079 89 F CA 1.470 59.412 58.000 -0.096 0.000 1.264 89 F CB -0.842 37.978 39.000 -0.299 0.000 1.011 89 F HN 0.271 nan 8.300 nan 0.000 0.487 90 T N -1.523 112.570 114.554 -0.769 0.000 3.160 90 T HA 0.131 4.385 4.350 -0.159 0.000 0.257 90 T C 1.487 176.046 174.700 -0.235 0.000 1.147 90 T CA 0.352 62.135 62.100 -0.528 0.000 1.064 90 T CB -0.623 67.797 68.868 -0.746 0.000 0.949 90 T HN 0.505 nan 8.240 nan 0.000 0.526 91 L N -0.776 120.295 121.223 -0.253 0.000 2.465 91 L HA 0.202 4.446 4.340 -0.159 0.000 0.224 91 L C 1.205 177.842 176.870 -0.388 0.000 1.145 91 L CA 0.834 55.482 54.840 -0.321 0.000 0.834 91 L CB -0.283 41.550 42.059 -0.377 0.000 0.944 91 L HN 0.311 nan 8.230 nan 0.000 0.451 92 F N -0.714 119.301 119.950 0.107 0.000 2.704 92 F HA 0.259 4.708 4.527 -0.129 0.000 0.304 92 F C 1.800 177.667 175.800 0.112 0.000 1.094 92 F CA -0.689 57.389 58.000 0.129 0.000 1.275 92 F CB -0.503 38.583 39.000 0.143 0.000 1.073 92 F HN -0.117 nan 8.300 nan 0.000 0.586 93 G N 2.571 111.523 108.800 0.254 0.000 2.097 93 G HA2 -0.003 3.862 3.960 -0.159 0.000 0.256 93 G HA3 -0.003 3.862 3.960 -0.159 0.000 0.256 93 G C 0.435 175.396 174.900 0.102 0.000 1.082 93 G CA -0.097 45.119 45.100 0.193 0.000 0.956 93 G HN 0.329 nan 8.290 nan 0.000 0.420 94 N N 1.362 120.111 118.700 0.081 0.000 2.718 94 N HA 0.390 5.034 4.740 -0.159 0.000 0.298 94 N C 0.811 176.340 175.510 0.032 0.000 1.369 94 N CA 0.246 53.338 53.050 0.069 0.000 0.839 94 N CB 0.265 38.795 38.487 0.072 0.000 1.108 94 N HN 0.214 nan 8.380 nan 0.000 0.489 95 T N -1.735 112.835 114.554 0.027 0.000 3.250 95 T HA 0.114 4.369 4.350 -0.159 0.000 0.265 95 T C -0.112 174.593 174.700 0.008 0.000 0.973 95 T CA -0.051 62.057 62.100 0.012 0.000 1.040 95 T CB 0.048 68.925 68.868 0.014 0.000 1.167 95 T HN 0.665 nan 8.240 nan 0.000 0.471 96 K N 2.737 123.144 120.400 0.011 0.000 2.559 96 K HA 0.054 4.278 4.320 -0.159 0.000 0.279 96 K C -0.102 176.499 176.600 0.001 0.000 0.967 96 K CA 0.030 56.321 56.287 0.005 0.000 1.000 96 K CB 0.471 32.975 32.500 0.006 0.000 0.890 96 K HN 0.042 nan 8.250 nan 0.000 0.501 97 K N 1.189 121.588 120.400 -0.002 0.000 2.476 97 K HA -0.081 4.143 4.320 -0.159 0.000 0.273 97 K C -0.269 176.328 176.600 -0.004 0.000 1.056 97 K CA 1.454 57.739 56.287 -0.003 0.000 1.150 97 K CB -0.548 31.950 32.500 -0.004 0.000 0.838 97 K HN 0.873 nan 8.250 nan 0.000 0.486 98 G N 3.616 112.413 108.800 -0.004 0.000 2.661 98 G HA2 -0.089 3.775 3.960 -0.159 0.000 0.262 98 G HA3 -0.089 3.775 3.960 -0.159 0.000 0.262 98 G C -0.343 174.555 174.900 -0.003 0.000 1.310 98 G CA -0.840 44.257 45.100 -0.004 0.000 1.160 98 G HN 0.653 nan 8.290 nan 0.000 0.598 99 N N 0.643 119.343 118.700 -0.001 0.000 2.467 99 N HA -0.011 4.633 4.740 -0.159 0.000 0.184 99 N C 0.857 176.372 175.510 0.008 0.000 1.106 99 N CA 0.370 53.421 53.050 0.002 0.000 0.892 99 N CB 0.521 39.009 38.487 0.002 0.000 0.969 99 N HN 0.655 nan 8.380 nan 0.000 0.454 100 K N 2.179 122.582 120.400 0.005 0.000 2.218 100 K HA 0.202 4.426 4.320 -0.159 0.000 0.276 100 K C -2.260 174.336 176.600 -0.007 0.000 1.022 100 K CA -1.377 54.914 56.287 0.008 0.000 0.946 100 K CB 0.927 33.426 32.500 -0.002 0.000 1.000 100 K HN -0.071 nan 8.250 nan 0.000 0.468 101 P HA 0.233 nan 4.420 nan 0.000 0.278 101 P C -1.659 175.451 177.300 -0.317 0.000 1.266 101 P CA -0.433 62.652 63.100 -0.025 0.000 0.807 101 P CB 0.705 32.527 31.700 0.202 0.000 1.094 102 D N -1.649 118.494 120.400 -0.428 0.000 2.990 102 D HA 0.428 4.973 4.640 -0.159 0.000 0.227 102 D C -1.395 174.491 176.300 -0.691 0.000 1.249 102 D CA -0.658 52.868 54.000 -0.791 0.000 0.891 102 D CB 0.555 41.268 40.800 -0.146 0.000 1.647 102 D HN 0.130 nan 8.370 nan 0.000 0.530 103 F N 0.436 120.136 119.950 -0.417 0.000 2.627 103 F HA 0.375 4.807 4.527 -0.158 0.000 0.329 103 F C -0.032 175.553 175.800 -0.360 0.000 1.378 103 F CA -0.891 56.984 58.000 -0.209 0.000 1.134 103 F CB 0.080 39.082 39.000 0.004 0.000 1.229 103 F HN 0.431 nan 8.300 nan 0.000 0.537 104 H N -0.567 118.522 119.070 0.032 0.000 2.486 104 H HA 0.343 4.806 4.556 -0.156 0.000 0.284 104 H C 1.002 176.274 175.328 -0.093 0.000 1.103 104 H CA 0.017 56.053 56.048 -0.019 0.000 1.089 104 H CB 0.702 30.434 29.762 -0.051 0.000 1.603 104 H HN 0.340 nan 8.280 nan 0.000 0.557 105 L N -0.060 121.110 121.223 -0.089 0.000 2.766 105 L HA 0.466 4.711 4.340 -0.159 0.000 0.241 105 L C 1.015 177.466 176.870 -0.698 0.000 1.080 105 L CA 0.204 54.821 54.840 -0.373 0.000 0.909 105 L CB 0.187 42.074 42.059 -0.288 0.000 1.277 105 L HN 0.224 nan 8.230 nan 0.000 0.510 106 A N 0.528 123.165 122.820 -0.306 0.000 2.425 106 A HA 0.209 4.433 4.320 -0.159 0.000 0.249 106 A C 0.445 177.980 177.584 -0.082 0.000 1.084 106 A CA -0.134 51.827 52.037 -0.127 0.000 0.781 106 A CB -0.077 19.102 19.000 0.298 0.000 1.019 106 A HN 0.184 nan 8.150 nan 0.000 0.490 107 K N 1.226 121.599 120.400 -0.046 0.000 2.469 107 K HA -0.026 4.199 4.320 -0.159 0.000 0.274 107 K C 0.453 177.081 176.600 0.047 0.000 0.983 107 K CA 0.039 56.311 56.287 -0.025 0.000 0.974 107 K CB 0.382 32.864 32.500 -0.030 0.000 0.913 107 K HN 0.762 nan 8.250 nan 0.000 0.493 108 E N 4.854 125.073 120.200 0.033 0.000 2.491 108 E HA -0.036 4.219 4.350 -0.159 0.000 0.250 108 E C -1.953 174.697 176.600 0.082 0.000 1.061 108 E CA -1.321 55.114 56.400 0.058 0.000 0.942 108 E CB 0.707 30.431 29.700 0.041 0.000 0.957 108 E HN 0.337 nan 8.360 nan 0.000 0.480 109 P HA -0.117 nan 4.420 nan 0.000 0.238 109 P C 0.264 177.619 177.300 0.093 0.000 1.175 109 P CA 0.742 63.928 63.100 0.143 0.000 0.757 109 P CB 0.258 32.028 31.700 0.117 0.000 0.839 110 N N -0.845 117.887 118.700 0.054 0.000 2.414 110 N HA -0.013 4.631 4.740 -0.159 0.000 0.189 110 N C 1.536 177.056 175.510 0.017 0.000 1.039 110 N CA 0.671 53.730 53.050 0.016 0.000 0.889 110 N CB -0.436 38.062 38.487 0.018 0.000 1.085 110 N HN 0.161 nan 8.380 nan 0.000 0.442 111 E N 1.115 121.342 120.200 0.045 0.000 2.267 111 E HA -0.100 4.154 4.350 -0.159 0.000 0.197 111 E C 1.613 178.288 176.600 0.125 0.000 0.998 111 E CA 0.705 57.150 56.400 0.074 0.000 0.830 111 E CB 0.068 29.805 29.700 0.061 0.000 0.751 111 E HN 0.301 nan 8.360 nan 0.000 0.491 112 A N 0.956 123.849 122.820 0.123 0.000 1.872 112 A HA -0.145 4.079 4.320 -0.159 0.000 0.214 112 A C 2.113 179.806 177.584 0.182 0.000 1.187 112 A CA 0.852 53.024 52.037 0.224 0.000 0.614 112 A CB -0.480 18.701 19.000 0.300 0.000 0.826 112 A HN 0.258 nan 8.150 nan 0.000 0.442 113 L N 0.209 121.335 121.223 -0.162 0.000 2.046 113 L HA -0.138 4.106 4.340 -0.159 0.000 0.208 113 L C 2.190 178.952 176.870 -0.181 0.000 1.077 113 L CA 1.723 56.179 54.840 -0.639 0.000 0.747 113 L CB -0.451 41.156 42.059 -0.755 0.000 0.896 113 L HN 0.450 nan 8.230 nan 0.000 0.432 114 I N -1.301 119.250 120.570 -0.031 0.000 2.069 114 I HA -0.375 3.699 4.170 -0.159 0.000 0.237 114 I C 2.330 178.531 176.117 0.140 0.000 1.053 114 I CA 2.054 63.381 61.300 0.045 0.000 1.311 114 I CB -0.608 37.433 38.000 0.069 0.000 1.030 114 I HN 0.219 nan 8.210 nan 0.000 0.398 115 F N 0.426 120.428 119.950 0.086 0.000 2.043 115 F HA -0.380 4.049 4.527 -0.163 0.000 0.297 115 F C 2.679 178.633 175.800 0.256 0.000 1.118 115 F CA 2.260 60.367 58.000 0.178 0.000 1.202 115 F CB -0.607 38.534 39.000 0.234 0.000 0.965 115 F HN 0.045 nan 8.300 nan 0.000 0.482 116 Y N 1.415 121.931 120.300 0.361 0.000 2.139 116 Y HA -0.352 4.098 4.550 -0.167 0.000 0.282 116 Y C 2.294 178.312 175.900 0.196 0.000 1.179 116 Y CA 2.339 60.634 58.100 0.325 0.000 1.161 116 Y CB -0.856 37.852 38.460 0.413 0.000 0.970 116 Y HN 0.112 nan 8.280 nan 0.000 0.511 117 N N 0.086 118.983 118.700 0.329 0.000 2.270 117 N HA -0.123 4.521 4.740 -0.159 0.000 0.181 117 N C 1.719 177.272 175.510 0.072 0.000 1.016 117 N CA 1.055 54.225 53.050 0.200 0.000 0.870 117 N CB -0.179 38.387 38.487 0.131 0.000 0.979 117 N HN 0.460 nan 8.380 nan 0.000 0.431 118 K N 1.217 121.620 120.400 0.004 0.000 2.009 118 K HA -0.037 4.187 4.320 -0.159 0.000 0.210 118 K C 2.121 178.770 176.600 0.082 0.000 1.049 118 K CA 0.866 57.089 56.287 -0.105 0.000 0.929 118 K CB -0.126 32.128 32.500 -0.410 0.000 0.714 118 K HN 0.107 nan 8.250 nan 0.000 0.440 119 I N 1.382 122.054 120.570 0.170 0.000 2.145 119 I HA -0.326 3.749 4.170 -0.159 0.000 0.244 119 I C 2.091 178.379 176.117 0.285 0.000 1.075 119 I CA 1.161 62.617 61.300 0.260 0.000 1.332 119 I CB -0.401 37.717 38.000 0.196 0.000 1.033 119 I HN 0.195 nan 8.210 nan 0.000 0.410 120 I N 0.245 120.898 120.570 0.137 0.000 2.439 120 I HA -0.219 3.855 4.170 -0.159 0.000 0.251 120 I C 2.090 178.307 176.117 0.167 0.000 1.139 120 I CA 1.346 62.729 61.300 0.139 0.000 1.438 120 I CB -1.464 36.550 38.000 0.022 0.000 1.085 120 I HN 0.241 nan 8.210 nan 0.000 0.427 121 D N 1.098 121.572 120.400 0.123 0.000 2.104 121 D HA -0.224 4.320 4.640 -0.159 0.000 0.194 121 D C 2.097 178.475 176.300 0.131 0.000 0.994 121 D CA 1.357 55.416 54.000 0.098 0.000 0.830 121 D CB -0.102 40.728 40.800 0.049 0.000 0.959 121 D HN 0.238 nan 8.370 nan 0.000 0.452 122 E N -0.018 120.285 120.200 0.172 0.000 2.077 122 E HA -0.132 4.122 4.350 -0.159 0.000 0.193 122 E C 2.000 178.632 176.600 0.054 0.000 0.989 122 E CA 0.700 57.179 56.400 0.132 0.000 0.800 122 E CB -0.535 29.278 29.700 0.189 0.000 0.746 122 E HN 0.216 nan 8.360 nan 0.000 0.452 123 F N 1.013 120.995 119.950 0.053 0.000 2.091 123 F HA -0.213 4.218 4.527 -0.159 0.000 0.299 123 F C 2.238 178.091 175.800 0.089 0.000 1.103 123 F CA 1.819 59.853 58.000 0.056 0.000 1.228 123 F CB -0.204 38.819 39.000 0.037 0.000 0.984 123 F HN 0.018 nan 8.300 nan 0.000 0.477 124 K N -0.066 120.488 120.400 0.257 0.000 2.057 124 K HA -0.212 4.013 4.320 -0.159 0.000 0.207 124 K C 2.069 178.738 176.600 0.115 0.000 1.049 124 K CA 1.449 57.826 56.287 0.150 0.000 0.931 124 K CB -0.287 32.269 32.500 0.094 0.000 0.714 124 K HN 0.119 nan 8.250 nan 0.000 0.440 125 K N 1.104 121.562 120.400 0.097 0.000 2.280 125 K HA -0.170 4.055 4.320 -0.159 0.000 0.202 125 K C 1.741 178.378 176.600 0.063 0.000 1.047 125 K CA 1.316 57.643 56.287 0.068 0.000 0.942 125 K CB 0.208 32.744 32.500 0.060 0.000 0.739 125 K HN 0.213 nan 8.250 nan 0.000 0.457 126 Q N -1.561 118.282 119.800 0.071 0.000 2.396 126 Q HA -0.035 4.210 4.340 -0.159 0.000 0.220 126 Q C 1.091 177.170 176.000 0.132 0.000 0.900 126 Q CA 0.271 56.102 55.803 0.046 0.000 0.925 126 Q CB 0.278 28.989 28.738 -0.044 0.000 1.065 126 Q HN 0.247 nan 8.270 nan 0.000 0.535 127 Y N 0.491 120.809 120.300 0.030 0.000 2.382 127 Y HA 0.287 4.740 4.550 -0.162 0.000 0.263 127 Y C 0.114 176.033 175.900 0.033 0.000 1.103 127 Y CA 0.362 58.487 58.100 0.042 0.000 1.223 127 Y CB 0.861 39.374 38.460 0.089 0.000 1.124 127 Y HN -0.062 nan 8.280 nan 0.000 0.501 128 N N 0.729 119.472 118.700 0.072 0.000 6.519 128 N HA -0.068 4.576 4.740 -0.159 0.000 0.115 128 N C -0.769 174.637 175.510 -0.174 0.000 0.957 128 N CA 0.665 53.633 53.050 -0.138 0.000 1.205 128 N CB 0.092 38.348 38.487 -0.385 0.000 1.393 128 N HN 0.442 nan 8.380 nan 0.000 1.202 129 D N 1.666 122.020 120.400 -0.078 0.000 2.264 129 D HA -0.154 4.391 4.640 -0.159 0.000 0.208 129 D C 0.904 177.158 176.300 -0.076 0.000 0.966 129 D CA 0.840 54.813 54.000 -0.046 0.000 0.864 129 D CB 0.176 40.969 40.800 -0.011 0.000 0.933 129 D HN 0.576 nan 8.370 nan 0.000 0.499 130 D N 0.381 120.709 120.400 -0.119 0.000 2.269 130 D HA -0.104 4.441 4.640 -0.159 0.000 0.208 130 D C 1.433 177.648 176.300 -0.141 0.000 0.963 130 D CA 0.828 54.761 54.000 -0.112 0.000 0.864 130 D CB 0.128 40.862 40.800 -0.111 0.000 0.936 130 D HN -0.045 nan 8.370 nan 0.000 0.505 131 K N -0.177 120.078 120.400 -0.241 0.000 2.374 131 K HA 0.118 4.342 4.320 -0.159 0.000 0.196 131 K C -0.009 176.533 176.600 -0.097 0.000 1.023 131 K CA -0.053 56.077 56.287 -0.261 0.000 1.103 131 K CB 1.189 33.236 32.500 -0.755 0.000 0.848 131 K HN 0.223 nan 8.250 nan 0.000 0.528 132 I N 2.783 123.314 120.570 -0.064 0.000 2.377 132 I HA 0.158 4.232 4.170 -0.159 0.000 0.282 132 I C -0.008 176.083 176.117 -0.044 0.000 1.091 132 I CA -0.798 60.481 61.300 -0.035 0.000 1.207 132 I CB 0.308 38.311 38.000 0.005 0.000 1.429 132 I HN -0.321 nan 8.210 nan 0.000 0.491 133 K N 5.968 126.340 120.400 -0.048 0.000 2.218 133 K HA 0.592 4.816 4.320 -0.159 0.000 0.276 133 K C 0.065 176.647 176.600 -0.030 0.000 1.022 133 K CA -0.359 55.909 56.287 -0.031 0.000 0.946 133 K CB 2.205 34.687 32.500 -0.030 0.000 1.000 133 K HN 0.600 nan 8.250 nan 0.000 0.468 134 I N -2.592 117.985 120.570 0.012 0.000 3.522 134 I HA 0.753 4.828 4.170 -0.159 0.000 0.292 134 I C 0.359 176.517 176.117 0.068 0.000 1.147 134 I CA -1.101 60.237 61.300 0.063 0.000 1.032 134 I CB 1.894 39.981 38.000 0.144 0.000 1.337 134 I HN 0.421 nan 8.210 nan 0.000 0.496 135 G N 0.474 109.345 108.800 0.120 0.000 2.644 135 G HA2 0.481 4.346 3.960 -0.159 0.000 0.307 135 G HA3 0.481 4.346 3.960 -0.159 0.000 0.307 135 G C -1.081 173.852 174.900 0.055 0.000 1.250 135 G CA -0.871 44.266 45.100 0.061 0.000 0.996 135 G HN 0.456 nan 8.290 nan 0.000 0.489 136 K N 1.116 121.526 120.400 0.018 0.000 2.220 136 K HA 0.109 4.333 4.320 -0.159 0.000 0.283 136 K C -0.554 176.044 176.600 -0.004 0.000 1.098 136 K CA -0.385 55.917 56.287 0.024 0.000 0.928 136 K CB 0.751 33.263 32.500 0.020 0.000 1.214 136 K HN 0.407 nan 8.250 nan 0.000 0.442 137 F N 1.731 121.581 119.950 -0.167 0.000 2.571 137 F HA 0.037 4.474 4.527 -0.151 0.000 0.390 137 F C 1.397 177.081 175.800 -0.193 0.000 1.043 137 F CA 1.421 59.255 58.000 -0.278 0.000 1.164 137 F CB 0.261 39.016 39.000 -0.408 0.000 1.049 137 F HN 0.896 nan 8.300 nan 0.000 0.552 138 G N 3.626 112.158 108.800 -0.446 0.000 2.148 138 G HA2 -0.321 3.543 3.960 -0.159 0.000 0.254 138 G HA3 -0.321 3.543 3.960 -0.159 0.000 0.254 138 G C -0.066 174.731 174.900 -0.171 0.000 0.981 138 G CA 0.106 45.011 45.100 -0.326 0.000 0.670 138 G HN 0.717 nan 8.290 nan 0.000 0.528 139 N N -1.204 117.428 118.700 -0.113 0.000 2.485 139 N HA 0.501 5.145 4.740 -0.159 0.000 0.280 139 N C -0.562 174.949 175.510 0.003 0.000 1.205 139 N CA -0.780 52.255 53.050 -0.024 0.000 0.959 139 N CB 1.044 39.539 38.487 0.013 0.000 1.206 139 N HN 0.158 nan 8.380 nan 0.000 0.545 140 Y N 1.488 121.772 120.300 -0.027 0.000 2.402 140 Y HA 0.240 4.700 4.550 -0.151 0.000 0.333 140 Y C -0.513 175.391 175.900 0.008 0.000 1.076 140 Y CA 0.241 58.340 58.100 -0.001 0.000 1.299 140 Y CB 0.341 38.805 38.460 0.006 0.000 1.197 140 Y HN 0.338 nan 8.280 nan 0.000 0.517 141 M N 5.218 124.407 119.600 -0.686 0.000 2.644 141 M HA 0.302 4.686 4.480 -0.159 0.000 0.304 141 M C -1.277 174.646 176.300 -0.628 0.000 1.215 141 M CA -0.786 54.247 55.300 -0.445 0.000 0.871 141 M CB 2.327 34.803 32.600 -0.207 0.000 1.740 141 M HN 0.749 nan 8.290 nan 0.000 0.464 142 N N 1.727 120.288 118.700 -0.230 0.000 2.448 142 N HA 0.607 5.251 4.740 -0.159 0.000 0.279 142 N C -1.982 173.506 175.510 -0.037 0.000 1.025 142 N CA -0.481 52.508 53.050 -0.102 0.000 0.898 142 N CB 1.198 39.721 38.487 0.061 0.000 1.303 142 N HN 0.614 nan 8.380 nan 0.000 0.495 143 I N 2.034 122.591 120.570 -0.021 0.000 2.382 143 I HA 0.256 4.330 4.170 -0.159 0.000 0.285 143 I C -0.780 175.355 176.117 0.030 0.000 1.007 143 I CA -0.931 60.377 61.300 0.014 0.000 1.142 143 I CB 1.382 39.408 38.000 0.043 0.000 1.289 143 I HN 0.438 nan 8.210 nan 0.000 0.453 144 D N 6.199 126.613 120.400 0.024 0.000 2.358 144 D HA 0.265 4.809 4.640 -0.159 0.000 0.258 144 D C -0.298 176.021 176.300 0.030 0.000 1.223 144 D CA 0.277 54.293 54.000 0.026 0.000 0.886 144 D CB 1.464 42.276 40.800 0.019 0.000 1.120 144 D HN 0.061 nan 8.370 nan 0.000 0.482 145 V N 2.466 122.404 119.914 0.041 0.000 2.555 145 V HA 0.352 4.376 4.120 -0.159 0.000 0.302 145 V C 0.400 176.516 176.094 0.037 0.000 1.038 145 V CA -0.712 61.616 62.300 0.048 0.000 0.887 145 V CB 2.242 34.118 31.823 0.088 0.000 0.991 145 V HN 0.473 nan 8.190 nan 0.000 0.434 146 T N 4.160 118.732 114.554 0.030 0.000 3.355 146 T HA 0.249 4.504 4.350 -0.159 0.000 0.376 146 T C 0.254 174.973 174.700 0.032 0.000 1.683 146 T CA -0.373 61.742 62.100 0.025 0.000 1.269 146 T CB -0.712 68.165 68.868 0.015 0.000 1.158 146 T HN 0.591 nan 8.240 nan 0.000 0.703 147 N N 3.160 121.882 118.700 0.037 0.000 2.412 147 N HA 0.007 4.651 4.740 -0.159 0.000 0.254 147 N C -0.358 175.167 175.510 0.026 0.000 1.232 147 N CA 0.395 53.467 53.050 0.037 0.000 0.880 147 N CB 0.758 39.268 38.487 0.038 0.000 1.076 147 N HN 0.526 nan 8.380 nan 0.000 0.458 148 D N 0.962 121.374 120.400 0.020 0.000 2.446 148 D HA 0.449 4.994 4.640 -0.159 0.000 0.251 148 D C 0.720 177.010 176.300 -0.018 0.000 1.137 148 D CA -0.337 53.671 54.000 0.013 0.000 0.890 148 D CB 0.224 41.049 40.800 0.042 0.000 1.071 148 D HN 0.696 nan 8.370 nan 0.000 0.528 149 G N 4.071 112.864 108.800 -0.011 0.000 3.246 149 G HA2 -0.115 3.750 3.960 -0.159 0.000 0.196 149 G HA3 -0.115 3.750 3.960 -0.159 0.000 0.196 149 G C -1.823 173.081 174.900 0.006 0.000 2.019 149 G CA -0.104 44.986 45.100 -0.018 0.000 1.385 149 G HN 0.634 nan 8.290 nan 0.000 0.484 150 P HA 0.716 nan 4.420 nan 0.000 0.277 150 P C -1.060 176.257 177.300 0.029 0.000 1.271 150 P CA -0.313 62.796 63.100 0.016 0.000 0.795 150 P CB 1.872 33.587 31.700 0.025 0.000 1.101 151 V N 0.240 120.169 119.914 0.025 0.000 2.525 151 V HA 0.341 4.365 4.120 -0.159 0.000 0.299 151 V C -0.416 175.713 176.094 0.058 0.000 1.034 151 V CA -0.356 61.983 62.300 0.066 0.000 0.863 151 V CB 1.838 33.690 31.823 0.048 0.000 0.999 151 V HN 0.692 nan 8.190 nan 0.000 0.423 152 T N 6.003 120.601 114.554 0.073 0.000 2.892 152 T HA 0.543 4.797 4.350 -0.159 0.000 0.311 152 T C -0.435 174.310 174.700 0.076 0.000 1.033 152 T CA -0.348 61.797 62.100 0.075 0.000 0.991 152 T CB 0.831 69.739 68.868 0.067 0.000 0.981 152 T HN 0.267 nan 8.240 nan 0.000 0.457 153 I N 3.544 124.161 120.570 0.078 0.000 2.353 153 I HA 0.340 4.414 4.170 -0.159 0.000 0.293 153 I C -0.196 175.995 176.117 0.123 0.000 0.992 153 I CA -1.194 60.147 61.300 0.068 0.000 1.268 153 I CB 0.735 38.752 38.000 0.029 0.000 1.387 153 I HN 0.664 nan 8.210 nan 0.000 0.478 154 Y N 7.201 127.508 120.300 0.012 0.000 2.387 154 Y HA 0.693 5.126 4.550 -0.197 0.000 0.336 154 Y C -0.707 175.208 175.900 0.025 0.000 1.067 154 Y CA -0.520 57.591 58.100 0.018 0.000 1.114 154 Y CB 1.416 39.877 38.460 0.001 0.000 1.208 154 Y HN 0.437 nan 8.280 nan 0.000 0.458 155 I N 5.279 125.234 120.570 -1.026 0.000 2.656 155 I HA 0.253 4.327 4.170 -0.159 0.000 0.292 155 I C -1.744 173.885 176.117 -0.812 0.000 1.144 155 I CA -0.760 60.131 61.300 -0.683 0.000 1.038 155 I CB 2.205 40.078 38.000 -0.211 0.000 1.244 155 I HN 0.577 nan 8.210 nan 0.000 0.420 156 D N 2.838 122.957 120.400 -0.469 0.000 2.788 156 D HA 0.257 4.801 4.640 -0.159 0.000 0.247 156 D C 0.533 176.676 176.300 -0.260 0.000 1.236 156 D CA -0.337 53.517 54.000 -0.242 0.000 0.898 156 D CB 1.876 42.700 40.800 0.041 0.000 1.401 156 D HN 0.599 nan 8.370 nan 0.000 0.549 157 T N 0.093 114.420 114.554 -0.378 0.000 3.129 157 T HA 0.000 4.255 4.350 -0.159 0.000 0.251 157 T C 1.082 175.488 174.700 -0.490 0.000 1.117 157 T CA 0.458 62.247 62.100 -0.517 0.000 1.034 157 T CB -0.207 68.377 68.868 -0.472 0.000 0.968 157 T HN 0.409 nan 8.240 nan 0.000 0.526 158 H N 1.136 120.127 119.070 -0.131 0.000 2.551 158 H HA 0.149 4.608 4.556 -0.161 0.000 0.266 158 H C 1.060 176.331 175.328 -0.095 0.000 0.964 158 H CA 0.341 56.318 56.048 -0.119 0.000 1.180 158 H CB 0.027 29.710 29.762 -0.132 0.000 1.408 158 H HN 0.375 nan 8.280 nan 0.000 0.563 159 D N 0.865 121.248 120.400 -0.029 0.000 2.378 159 D HA 0.006 4.551 4.640 -0.159 0.000 0.222 159 D C 0.662 176.916 176.300 -0.076 0.000 0.980 159 D CA 0.611 54.589 54.000 -0.036 0.000 0.907 159 D CB 0.335 41.112 40.800 -0.039 0.000 0.899 159 D HN 0.329 nan 8.370 nan 0.000 0.527 160 I N 0.000 120.490 120.570 -0.133 0.000 2.984 160 I HA 0.000 4.074 4.170 -0.159 0.000 0.288 160 I CA 0.000 61.225 61.300 -0.125 0.000 1.566 160 I CB 0.000 37.882 38.000 -0.197 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494