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 3cjx_1_C DATA FIRST_RESID 11 DATA SEQUENCE EKLLTVDTTA HPFLKALGGH EGTDIFPLFX DPYNGLXVXR ASFAPGLTLP DATA SEQUENCE LHFHTGTVHX YTISGCWYYT EYPGQKQTAG CYLYEPGGSI HQFNTPRDNE DATA SEQUENCE GQTEVIFXLS GCNVNFTQDG TYLGLSDAGV IKNWVDRAIR EQDNGLRYIA DATA SEQUENCE AAVPTYAA 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.603 176.600 0.005 0.000 1.382 11 E CA 0.000 56.403 56.400 0.005 0.000 0.976 11 E CB 0.000 29.703 29.700 0.006 0.000 0.812 12 K N 0.850 121.254 120.400 0.007 0.000 2.435 12 K HA 0.811 5.131 4.320 0.000 0.000 0.251 12 K C -0.709 175.897 176.600 0.011 0.000 0.954 12 K CA -0.580 55.712 56.287 0.008 0.000 0.820 12 K CB 1.241 33.746 32.500 0.007 0.000 1.292 12 K HN 0.768 nan 8.250 nan 0.000 0.436 13 L N 3.121 124.351 121.223 0.011 0.000 2.426 13 L HA 0.376 4.716 4.340 0.000 0.000 0.271 13 L C 0.390 177.272 176.870 0.021 0.000 1.169 13 L CA -0.411 54.437 54.840 0.014 0.000 0.836 13 L CB 0.404 42.469 42.059 0.010 0.000 1.112 13 L HN 0.503 nan 8.230 nan 0.000 0.465 14 L N 3.163 124.404 121.223 0.029 0.000 2.334 14 L HA 0.254 4.594 4.340 0.000 0.000 0.286 14 L C 0.216 177.115 176.870 0.047 0.000 1.108 14 L CA 0.165 55.032 54.840 0.043 0.000 0.875 14 L CB 0.456 42.554 42.059 0.064 0.000 1.246 14 L HN 0.587 nan 8.230 nan 0.000 0.439 15 T N 2.615 117.195 114.554 0.042 0.000 2.861 15 T HA 0.625 4.975 4.350 0.000 0.000 0.287 15 T C -0.785 173.946 174.700 0.050 0.000 1.003 15 T CA -0.377 61.745 62.100 0.038 0.000 0.977 15 T CB 1.717 70.598 68.868 0.023 0.000 0.996 15 T HN 0.104 nan 8.240 nan 0.000 0.448 16 V N 4.905 124.844 119.914 0.042 0.000 2.444 16 V HA 0.429 4.550 4.120 0.000 0.000 0.294 16 V C -0.550 175.517 176.094 -0.045 0.000 1.022 16 V CA -0.911 61.416 62.300 0.046 0.000 0.850 16 V CB 1.683 33.554 31.823 0.080 0.000 0.992 16 V HN 0.899 nan 8.190 nan 0.000 0.426 17 D N 3.437 123.823 120.400 -0.024 0.000 2.396 17 D HA 0.173 4.813 4.640 0.000 0.000 0.225 17 D C 1.387 177.556 176.300 -0.219 0.000 1.121 17 D CA -0.000 53.952 54.000 -0.079 0.000 0.853 17 D CB 1.877 42.675 40.800 -0.003 0.000 1.043 17 D HN 0.676 nan 8.370 nan 0.000 0.500 18 T N -0.404 113.880 114.554 -0.450 0.000 3.072 18 T HA -0.150 4.200 4.350 0.000 0.000 0.266 18 T C 1.576 176.181 174.700 -0.157 0.000 1.127 18 T CA 1.359 62.955 62.100 -0.840 0.000 1.107 18 T CB -0.340 68.109 68.868 -0.697 0.000 0.910 18 T HN 0.397 nan 8.240 nan 0.000 0.513 19 T N -1.597 112.940 114.554 -0.030 0.000 3.081 19 T HA 0.513 4.863 4.350 0.000 0.000 0.250 19 T C 1.921 176.658 174.700 0.060 0.000 1.100 19 T CA 0.279 62.417 62.100 0.064 0.000 1.038 19 T CB -0.239 68.647 68.868 0.029 0.000 0.962 19 T HN 0.423 nan 8.240 nan 0.000 0.516 20 A N 0.278 123.126 122.820 0.046 0.000 2.218 20 A HA 0.387 4.708 4.320 0.000 0.000 0.209 20 A C 0.303 177.683 177.584 -0.341 0.000 1.168 20 A CA 0.078 52.050 52.037 -0.108 0.000 0.804 20 A CB -0.261 18.675 19.000 -0.107 0.000 0.834 20 A HN 0.734 nan 8.150 nan 0.000 0.482 21 H N -2.014 117.217 119.070 0.267 0.000 3.037 21 H HA 0.454 5.010 4.556 0.000 0.000 0.355 21 H C -2.906 172.617 175.328 0.326 0.000 1.263 21 H CA -1.537 54.657 56.048 0.245 0.000 1.129 21 H CB 1.457 31.342 29.762 0.205 0.000 1.861 21 H HN -0.010 nan 8.280 nan 0.000 0.546 22 P HA 0.097 nan 4.420 nan 0.000 0.274 22 P C -0.597 176.920 177.300 0.362 0.000 1.237 22 P CA -0.310 62.987 63.100 0.329 0.000 0.793 22 P CB 0.631 32.445 31.700 0.190 0.000 0.977 23 F N -0.024 120.009 119.950 0.138 0.000 2.490 23 F HA 0.123 4.650 4.527 0.000 0.000 0.336 23 F C 1.117 176.911 175.800 -0.009 0.000 1.178 23 F CA -0.083 57.961 58.000 0.073 0.000 1.301 23 F CB -0.279 38.786 39.000 0.108 0.000 1.175 23 F HN 0.045 nan 8.300 nan 0.000 0.593 24 L N 4.028 125.300 121.223 0.081 0.000 2.360 24 L HA 0.187 4.527 4.340 0.000 0.000 0.276 24 L C 0.112 177.149 176.870 0.279 0.000 1.121 24 L CA -0.592 54.320 54.840 0.120 0.000 0.845 24 L CB 0.197 42.318 42.059 0.103 0.000 1.143 24 L HN 0.348 nan 8.230 nan 0.000 0.452 25 K N 3.189 123.741 120.400 0.253 0.000 2.143 25 K HA 0.468 4.789 4.320 0.000 0.000 0.272 25 K C 0.385 177.154 176.600 0.281 0.000 1.001 25 K CA -0.284 56.132 56.287 0.215 0.000 0.915 25 K CB 1.511 34.095 32.500 0.139 0.000 1.047 25 K HN 0.733 nan 8.250 nan 0.000 0.458 26 A N 1.827 124.728 122.820 0.136 0.000 2.475 26 A HA -0.179 4.141 4.320 0.000 0.000 0.295 26 A C 0.051 177.600 177.584 -0.059 0.000 1.457 26 A CA 0.008 52.095 52.037 0.083 0.000 0.734 26 A CB -2.000 17.084 19.000 0.140 0.000 1.118 26 A HN 0.600 nan 8.150 nan 0.000 0.400 27 L N 0.651 121.606 121.223 -0.447 0.000 2.640 27 L HA 0.403 4.744 4.340 0.000 0.000 0.280 27 L C 1.462 177.811 176.870 -0.869 0.000 1.229 27 L CA 2.147 56.259 54.840 -1.214 0.000 0.919 27 L CB -0.092 41.416 42.059 -0.918 0.000 1.168 27 L HN 2.131 nan 8.230 nan 0.000 0.496 28 G N 3.326 111.448 108.800 -1.131 0.000 2.283 28 G HA2 -0.066 3.894 3.960 0.000 0.000 0.280 28 G HA3 -0.066 3.894 3.960 0.000 0.000 0.280 28 G C 1.113 175.963 174.900 -0.084 0.000 1.029 28 G CA 0.776 45.581 45.100 -0.492 0.000 0.840 28 G HN 2.207 nan 8.290 nan 0.000 0.505 29 G N -1.545 107.312 108.800 0.095 0.000 2.168 29 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 29 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 29 G C 0.223 175.269 174.900 0.243 0.000 0.977 29 G CA 0.828 46.046 45.100 0.196 0.000 0.659 29 G HN 1.265 nan 8.290 nan 0.000 0.533 30 H N 0.971 120.015 119.070 -0.042 0.000 2.872 30 H HA 0.347 4.903 4.556 0.000 0.000 0.273 30 H C 0.579 175.898 175.328 -0.015 0.000 1.205 30 H CA -0.458 55.572 56.048 -0.030 0.000 1.342 30 H CB 0.771 30.503 29.762 -0.051 0.000 1.469 30 H HN 0.400 nan 8.280 nan 0.000 0.487 31 E N 2.040 122.294 120.200 0.091 0.000 2.529 31 E HA -0.006 4.344 4.350 0.000 0.000 0.259 31 E C 1.216 177.855 176.600 0.065 0.000 0.966 31 E CA 1.007 57.447 56.400 0.065 0.000 0.937 31 E CB 0.164 29.891 29.700 0.045 0.000 0.923 31 E HN 0.884 nan 8.360 nan 0.000 0.468 32 G N 3.326 112.160 108.800 0.057 0.000 2.232 32 G HA2 -0.215 3.745 3.960 0.000 0.000 0.226 32 G HA3 -0.215 3.745 3.960 0.000 0.000 0.226 32 G C 0.249 175.181 174.900 0.054 0.000 0.996 32 G CA 0.156 45.297 45.100 0.069 0.000 0.626 32 G HN 0.707 nan 8.290 nan 0.000 0.509 33 T N 2.647 117.209 114.554 0.014 0.000 2.801 33 T HA 0.575 4.925 4.350 0.000 0.000 0.306 33 T C -1.038 173.559 174.700 -0.173 0.000 1.020 33 T CA -0.359 61.659 62.100 -0.138 0.000 0.948 33 T CB 1.555 70.380 68.868 -0.071 0.000 0.962 33 T HN 0.256 nan 8.240 nan 0.000 0.465 34 D N 2.784 123.063 120.400 -0.202 0.000 2.299 34 D HA 0.688 5.329 4.640 0.000 0.000 0.243 34 D C 0.189 176.516 176.300 0.046 0.000 0.982 34 D CA -0.494 53.499 54.000 -0.011 0.000 0.924 34 D CB 1.898 42.741 40.800 0.072 0.000 1.238 34 D HN 0.559 nan 8.370 nan 0.000 0.484 35 I N -2.794 117.872 120.570 0.160 0.000 2.994 35 I HA 0.645 4.815 4.170 0.000 0.000 0.306 35 I C -1.629 174.369 176.117 -0.197 0.000 1.195 35 I CA -1.079 60.258 61.300 0.062 0.000 1.001 35 I CB 2.615 40.570 38.000 -0.075 0.000 1.244 35 I HN 0.103 nan 8.210 nan 0.000 0.437 36 F N 5.374 124.938 119.950 -0.645 0.000 2.553 36 F HA 0.662 5.190 4.527 0.000 0.000 0.335 36 F C -2.633 172.906 175.800 -0.435 0.000 1.148 36 F CA -2.445 55.091 58.000 -0.773 0.000 0.963 36 F CB 2.020 40.187 39.000 -1.388 0.000 1.217 36 F HN 0.286 nan 8.300 nan 0.000 0.441 37 P HA 0.276 nan 4.420 nan 0.000 0.278 37 P C -0.154 177.198 177.300 0.087 0.000 1.238 37 P CA -0.083 62.922 63.100 -0.158 0.000 0.794 37 P CB 2.104 33.471 31.700 -0.555 0.000 0.955 38 L N 1.003 122.262 121.223 0.059 0.000 2.614 38 L HA 0.399 4.740 4.340 0.000 0.000 0.185 38 L C 0.840 177.868 176.870 0.263 0.000 1.098 38 L CA 0.395 55.327 54.840 0.154 0.000 0.852 38 L CB -0.009 42.091 42.059 0.068 0.000 1.213 38 L HN 0.309 nan 8.230 nan 0.000 0.491 42 P HA -0.014 nan 4.420 nan 0.000 0.230 42 P C 0.735 177.683 177.300 -0.585 0.000 1.158 42 P CA 0.817 63.585 63.100 -0.554 0.000 0.769 42 P CB 0.044 31.250 31.700 -0.825 0.000 0.807 43 Y N -1.535 118.779 120.300 0.023 0.000 2.436 43 Y HA 0.117 4.668 4.550 0.000 0.000 0.288 43 Y C 2.041 177.966 175.900 0.042 0.000 1.112 43 Y CA 0.554 58.669 58.100 0.025 0.000 1.220 43 Y CB -1.001 37.467 38.460 0.013 0.000 1.073 43 Y HN -0.041 nan 8.280 nan 0.000 0.552 44 N N -0.328 118.467 118.700 0.158 0.000 2.373 44 N HA 0.083 4.823 4.740 0.000 0.000 0.181 44 N C 0.885 176.453 175.510 0.096 0.000 1.082 44 N CA 1.030 54.159 53.050 0.131 0.000 0.885 44 N CB 0.365 38.945 38.487 0.156 0.000 0.977 44 N HN 0.381 nan 8.380 nan 0.000 0.462 45 G N 1.769 110.601 108.800 0.054 0.000 2.368 45 G HA2 -0.224 3.736 3.960 0.000 0.000 0.290 45 G HA3 -0.224 3.736 3.960 0.000 0.000 0.290 45 G C -0.446 174.504 174.900 0.084 0.000 1.098 45 G CA 0.568 45.694 45.100 0.042 0.000 1.073 45 G HN 0.378 nan 8.290 nan 0.000 0.511 51 A N 1.281 124.228 122.820 0.211 0.000 2.401 51 A HA 0.763 5.083 4.320 0.000 0.000 0.310 51 A C -1.042 176.491 177.584 -0.085 0.000 1.075 51 A CA -0.549 51.508 52.037 0.033 0.000 0.746 51 A CB 2.187 21.163 19.000 -0.040 0.000 1.277 51 A HN 0.391 nan 8.150 nan 0.000 0.425 52 S N 0.980 116.460 115.700 -0.367 0.000 2.707 52 S HA 0.739 5.209 4.470 0.000 0.000 0.303 52 S C -1.565 172.750 174.600 -0.474 0.000 1.132 52 S CA -0.341 57.670 58.200 -0.315 0.000 1.046 52 S CB -0.040 62.926 63.200 -0.390 0.000 1.004 52 S HN 0.432 nan 8.310 nan 0.000 0.483 53 F N 2.894 122.857 119.950 0.022 0.000 2.482 53 F HA 0.696 5.223 4.527 0.000 0.000 0.331 53 F C 0.741 176.577 175.800 0.061 0.000 1.115 53 F CA -0.808 57.219 58.000 0.045 0.000 0.955 53 F CB 1.560 40.628 39.000 0.112 0.000 1.136 53 F HN 0.665 nan 8.300 nan 0.000 0.452 54 A N 3.930 126.881 122.820 0.219 0.000 2.386 54 A HA 0.586 4.906 4.320 0.000 0.000 0.246 54 A C -2.475 175.206 177.584 0.161 0.000 1.089 54 A CA -1.345 50.780 52.037 0.146 0.000 0.790 54 A CB -0.297 18.762 19.000 0.099 0.000 1.042 54 A HN 0.456 nan 8.150 nan 0.000 0.497 55 P HA 0.341 nan 4.420 nan 0.000 0.272 55 P C 0.685 178.034 177.300 0.081 0.000 1.230 55 P CA 1.426 64.582 63.100 0.094 0.000 0.788 55 P CB 0.563 32.304 31.700 0.068 0.000 0.949 56 G N 0.540 109.381 108.800 0.068 0.000 2.198 56 G HA2 -0.226 3.734 3.960 0.000 0.000 0.257 56 G HA3 -0.226 3.734 3.960 0.000 0.000 0.257 56 G C -0.307 174.622 174.900 0.049 0.000 1.042 56 G CA -0.256 44.875 45.100 0.052 0.000 0.791 56 G HN 0.394 nan 8.290 nan 0.000 0.502 57 L N -0.182 121.078 121.223 0.061 0.000 2.360 57 L HA 0.731 5.072 4.340 0.000 0.000 0.271 57 L C 0.313 177.198 176.870 0.025 0.000 1.057 57 L CA -0.590 54.293 54.840 0.072 0.000 0.803 57 L CB 1.996 44.148 42.059 0.155 0.000 1.207 57 L HN 0.093 nan 8.230 nan 0.000 0.445 58 T N 3.120 117.691 114.554 0.028 0.000 3.089 58 T HA 0.414 4.764 4.350 0.000 0.000 0.340 58 T C -0.063 174.653 174.700 0.027 0.000 1.008 58 T CA -0.519 61.581 62.100 0.001 0.000 1.096 58 T CB 0.458 69.316 68.868 -0.018 0.000 1.024 58 T HN 0.259 nan 8.240 nan 0.000 0.477 59 L N 2.979 124.240 121.223 0.063 0.000 2.476 59 L HA 0.403 4.743 4.340 0.000 0.000 0.255 59 L C -1.905 174.933 176.870 -0.053 0.000 1.218 59 L CA -2.146 52.723 54.840 0.048 0.000 0.819 59 L CB -0.066 42.036 42.059 0.072 0.000 1.119 59 L HN 0.255 nan 8.230 nan 0.000 0.485 60 P HA 0.069 nan 4.420 nan 0.000 0.274 60 P C -0.508 176.523 177.300 -0.448 0.000 1.231 60 P CA -0.553 62.414 63.100 -0.222 0.000 0.790 60 P CB 0.484 32.105 31.700 -0.130 0.000 0.951 61 L N 2.646 123.756 121.223 -0.188 0.000 2.559 61 L HA 0.064 4.404 4.340 0.000 0.000 0.274 61 L C 0.634 177.457 176.870 -0.078 0.000 1.205 61 L CA 0.592 55.380 54.840 -0.088 0.000 0.907 61 L CB -1.985 40.092 42.059 0.029 0.000 1.153 61 L HN 0.552 nan 8.230 nan 0.000 0.490 62 H N 1.375 120.501 119.070 0.094 0.000 2.600 62 H HA 0.461 5.018 4.556 0.000 0.000 0.357 62 H C -0.791 174.540 175.328 0.005 0.000 1.106 62 H CA -0.706 55.386 56.048 0.075 0.000 1.193 62 H CB 1.862 31.648 29.762 0.039 0.000 1.594 62 H HN 0.624 nan 8.280 nan 0.000 0.526 63 F N 5.781 125.824 119.950 0.156 0.000 2.391 63 F HA 0.141 4.668 4.527 0.000 0.000 0.359 63 F C -0.024 175.777 175.800 0.002 0.000 1.122 63 F CA -0.666 57.357 58.000 0.038 0.000 1.120 63 F CB 0.277 39.380 39.000 0.172 0.000 1.142 63 F HN 0.564 nan 8.300 nan 0.000 0.483 64 H N 3.220 122.035 119.070 -0.425 0.000 2.552 64 H HA 0.228 4.784 4.556 0.000 0.000 0.311 64 H C 0.608 175.788 175.328 -0.247 0.000 1.071 64 H CA -0.084 55.824 56.048 -0.234 0.000 1.307 64 H CB 0.992 30.624 29.762 -0.217 0.000 1.416 64 H HN 0.706 nan 8.280 nan 0.000 0.464 65 T N 0.845 115.394 114.554 -0.007 0.000 2.851 65 T HA 0.125 4.475 4.350 0.000 0.000 0.262 65 T C 1.164 175.848 174.700 -0.026 0.000 1.043 65 T CA 0.537 62.664 62.100 0.045 0.000 1.140 65 T CB -0.310 68.660 68.868 0.170 0.000 0.872 65 T HN 0.659 nan 8.240 nan 0.000 0.446 66 G N 1.346 110.171 108.800 0.042 0.000 2.705 66 G HA2 0.522 4.482 3.960 0.000 0.000 0.299 66 G HA3 0.522 4.482 3.960 0.000 0.000 0.299 66 G C -0.211 174.752 174.900 0.105 0.000 1.315 66 G CA -0.354 44.786 45.100 0.067 0.000 1.045 66 G HN 0.522 nan 8.290 nan 0.000 0.517 67 T N -2.347 112.255 114.554 0.079 0.000 2.900 67 T HA 0.423 4.774 4.350 0.000 0.000 0.307 67 T C -0.190 174.512 174.700 0.003 0.000 1.065 67 T CA -0.353 61.741 62.100 -0.009 0.000 1.105 67 T CB 1.339 70.221 68.868 0.024 0.000 0.979 67 T HN 0.405 nan 8.240 nan 0.000 0.544 68 V N 3.559 123.362 119.914 -0.185 0.000 2.531 68 V HA 0.421 4.542 4.120 0.000 0.000 0.301 68 V C -0.154 175.799 176.094 -0.235 0.000 1.034 68 V CA -0.870 61.360 62.300 -0.117 0.000 0.865 68 V CB 1.408 33.113 31.823 -0.197 0.000 0.995 68 V HN 0.945 nan 8.190 nan 0.000 0.424 72 T N 7.448 121.837 114.554 -0.275 0.000 2.753 72 T HA 0.384 4.734 4.350 0.000 0.000 0.297 72 T C 1.338 175.844 174.700 -0.324 0.000 0.981 72 T CA -0.288 61.764 62.100 -0.079 0.000 0.956 72 T CB 0.555 69.460 68.868 0.061 0.000 0.936 72 T HN 0.630 nan 8.240 nan 0.000 0.463 73 I N 1.841 122.407 120.570 -0.005 0.000 2.277 73 I HA 0.002 4.172 4.170 0.000 0.000 0.243 73 I C 1.391 177.544 176.117 0.060 0.000 1.094 73 I CA 0.453 61.808 61.300 0.091 0.000 1.393 73 I CB 0.081 38.209 38.000 0.213 0.000 1.078 73 I HN 0.620 nan 8.210 nan 0.000 0.417 74 S N -0.880 114.872 115.700 0.086 0.000 2.625 74 S HA 0.744 5.215 4.470 0.000 0.000 0.271 74 S C -0.190 174.473 174.600 0.104 0.000 1.161 74 S CA -0.214 58.030 58.200 0.073 0.000 0.820 74 S CB 1.591 64.833 63.200 0.070 0.000 1.137 74 S HN 0.667 nan 8.310 nan 0.000 0.470 75 G N -0.320 108.526 108.800 0.078 0.000 2.542 75 G HA2 0.057 4.017 3.960 0.000 0.000 0.235 75 G HA3 0.057 4.017 3.960 0.000 0.000 0.235 75 G C -0.149 174.796 174.900 0.075 0.000 1.286 75 G CA -0.074 45.081 45.100 0.092 0.000 0.904 75 G HN 2.241 nan 8.290 nan 0.000 0.577 76 C N 1.387 120.749 119.300 0.103 0.000 2.811 76 C HA 0.853 5.313 4.460 0.000 0.000 0.352 76 C C -0.973 174.069 174.990 0.088 0.000 1.098 76 C CA 0.370 59.409 59.018 0.034 0.000 1.295 76 C CB 0.361 28.093 27.740 -0.014 0.000 1.758 76 C HN 1.759 nan 8.230 nan 0.000 0.488 77 W N 5.202 126.381 121.300 -0.201 0.000 3.047 77 W HA 0.754 5.415 4.660 0.000 0.000 0.341 77 W C -2.132 174.178 176.519 -0.349 0.000 1.225 77 W CA -1.077 55.998 57.345 -0.450 0.000 1.150 77 W CB 0.974 29.876 29.460 -0.931 0.000 1.470 77 W HN 0.956 nan 8.180 nan 0.000 0.578 78 Y N -1.051 118.992 120.300 -0.428 0.000 2.592 78 Y HA 0.596 5.147 4.550 0.000 0.000 0.334 78 Y C -2.160 173.609 175.900 -0.217 0.000 1.136 78 Y CA -2.190 55.626 58.100 -0.473 0.000 1.042 78 Y CB 0.514 38.786 38.460 -0.312 0.000 1.325 78 Y HN 0.332 nan 8.280 nan 0.000 0.457 79 Y N 1.716 122.057 120.300 0.068 0.000 2.299 79 Y HA 0.301 4.851 4.550 0.000 0.000 0.326 79 Y C 1.721 177.725 175.900 0.173 0.000 1.164 79 Y CA -0.027 58.135 58.100 0.102 0.000 1.234 79 Y CB 1.651 40.251 38.460 0.234 0.000 1.219 79 Y HN 0.927 nan 8.280 nan 0.000 0.497 80 T N 0.095 114.794 114.554 0.241 0.000 2.665 80 T HA -0.262 4.088 4.350 0.000 0.000 0.268 80 T C 1.908 176.711 174.700 0.172 0.000 1.035 80 T CA 1.879 64.097 62.100 0.197 0.000 1.151 80 T CB -0.113 68.813 68.868 0.097 0.000 0.862 80 T HN 0.623 nan 8.240 nan 0.000 0.438 81 E N 0.138 120.404 120.200 0.110 0.000 2.333 81 E HA -0.072 4.278 4.350 0.000 0.000 0.198 81 E C -0.138 176.223 176.600 -0.398 0.000 1.007 81 E CA 0.520 56.816 56.400 -0.174 0.000 0.845 81 E CB -0.304 29.221 29.700 -0.292 0.000 0.766 81 E HN 0.828 nan 8.360 nan 0.000 0.507 82 Y N -0.708 119.671 120.300 0.131 0.000 2.470 82 Y HA 0.352 4.902 4.550 0.000 0.000 0.352 82 Y C -1.857 174.067 175.900 0.040 0.000 0.967 82 Y CA -1.929 56.216 58.100 0.074 0.000 1.121 82 Y CB 1.721 40.229 38.460 0.080 0.000 1.149 82 Y HN 0.140 nan 8.280 nan 0.000 0.641 83 P HA -0.057 nan 4.420 nan 0.000 0.226 83 P C 1.396 178.587 177.300 -0.182 0.000 1.153 83 P CA 1.110 64.137 63.100 -0.122 0.000 0.777 83 P CB 0.388 31.983 31.700 -0.175 0.000 0.794 84 G N -0.435 108.322 108.800 -0.073 0.000 2.985 84 G HA2 -0.056 3.904 3.960 0.000 0.000 0.209 84 G HA3 -0.056 3.904 3.960 0.000 0.000 0.209 84 G C 0.716 175.572 174.900 -0.073 0.000 1.165 84 G CA 0.004 45.056 45.100 -0.079 0.000 0.776 84 G HN 0.337 nan 8.290 nan 0.000 0.541 85 Q N 0.690 120.448 119.800 -0.070 0.000 2.928 85 Q HA 0.200 4.540 4.340 0.000 0.000 0.353 85 Q C -0.335 175.532 176.000 -0.220 0.000 0.870 85 Q CA -0.335 55.399 55.803 -0.115 0.000 0.963 85 Q CB 1.075 29.766 28.738 -0.079 0.000 1.419 85 Q HN 0.249 nan 8.270 nan 0.000 0.396 86 K N 0.986 121.235 120.400 -0.251 0.000 2.230 86 K HA 0.147 4.467 4.320 0.000 0.000 0.253 86 K C 0.119 176.443 176.600 -0.460 0.000 1.008 86 K CA 0.026 56.106 56.287 -0.345 0.000 0.910 86 K CB 0.568 32.902 32.500 -0.276 0.000 0.994 86 K HN 0.152 nan 8.250 nan 0.000 0.495 87 Q N 1.685 121.054 119.800 -0.717 0.000 2.333 87 Q HA 0.242 4.582 4.340 0.000 0.000 0.268 87 Q C -0.317 175.396 176.000 -0.477 0.000 1.007 87 Q CA -0.345 55.010 55.803 -0.747 0.000 0.810 87 Q CB 1.958 29.849 28.738 -1.412 0.000 1.264 87 Q HN 0.827 nan 8.270 nan 0.000 0.452 88 T N -2.285 112.106 114.554 -0.271 0.000 2.773 88 T HA 0.786 5.136 4.350 0.000 0.000 0.278 88 T C -0.013 174.613 174.700 -0.123 0.000 1.011 88 T CA -0.805 61.206 62.100 -0.149 0.000 1.014 88 T CB 1.062 69.859 68.868 -0.119 0.000 1.293 88 T HN 0.535 nan 8.240 nan 0.000 0.554 89 A N -0.361 122.414 122.820 -0.075 0.000 2.598 89 A HA 0.443 4.763 4.320 0.000 0.000 0.239 89 A C 1.704 179.229 177.584 -0.098 0.000 1.032 89 A CA 0.681 52.673 52.037 -0.075 0.000 0.760 89 A CB -1.613 17.378 19.000 -0.015 0.000 0.946 89 A HN 2.459 nan 8.150 nan 0.000 0.512 90 G N 0.863 109.553 108.800 -0.185 0.000 2.179 90 G HA2 -0.258 3.702 3.960 0.000 0.000 0.260 90 G HA3 -0.258 3.702 3.960 0.000 0.000 0.260 90 G C 0.353 175.205 174.900 -0.080 0.000 0.977 90 G CA 0.265 45.327 45.100 -0.064 0.000 0.641 90 G HN 1.212 nan 8.290 nan 0.000 0.533 91 C N 0.499 119.671 119.300 -0.213 0.000 2.435 91 C HA 0.632 5.092 4.460 0.000 0.000 0.375 91 C C 0.298 175.304 174.990 0.026 0.000 1.281 91 C CA -0.722 58.248 59.018 -0.080 0.000 1.963 91 C CB -0.249 27.400 27.740 -0.152 0.000 2.490 91 C HN 0.406 nan 8.230 nan 0.000 0.557 92 Y N 3.692 124.041 120.300 0.082 0.000 2.377 92 Y HA 0.736 5.286 4.550 0.000 0.000 0.339 92 Y C -0.829 175.156 175.900 0.141 0.000 1.011 92 Y CA -1.075 57.150 58.100 0.208 0.000 1.093 92 Y CB 0.855 39.482 38.460 0.277 0.000 1.201 92 Y HN 0.622 nan 8.280 nan 0.000 0.455 93 L N 7.567 128.398 121.223 -0.653 0.000 2.385 93 L HA 0.484 4.824 4.340 0.000 0.000 0.273 93 L C -2.272 174.171 176.870 -0.712 0.000 0.990 93 L CA -0.908 53.625 54.840 -0.511 0.000 0.821 93 L CB 1.543 43.498 42.059 -0.173 0.000 1.279 93 L HN 0.670 nan 8.230 nan 0.000 0.412 94 Y N 3.616 123.617 120.300 -0.499 0.000 2.328 94 Y HA 0.609 5.159 4.550 0.000 0.000 0.336 94 Y C -0.794 175.002 175.900 -0.172 0.000 0.960 94 Y CA -0.342 57.571 58.100 -0.312 0.000 1.134 94 Y CB 1.348 39.776 38.460 -0.053 0.000 1.166 94 Y HN 0.746 nan 8.280 nan 0.000 0.464 95 E N 9.055 128.766 120.200 -0.815 0.000 2.185 95 E HA 0.360 4.710 4.350 0.000 0.000 0.261 95 E C -2.612 173.568 176.600 -0.699 0.000 0.879 95 E CA -2.703 53.381 56.400 -0.528 0.000 0.756 95 E CB 1.690 31.210 29.700 -0.299 0.000 1.152 95 E HN 0.434 nan 8.360 nan 0.000 0.416 96 P HA 0.097 nan 4.420 nan 0.000 0.274 96 P C 0.044 177.282 177.300 -0.104 0.000 1.256 96 P CA -0.316 62.632 63.100 -0.253 0.000 0.795 96 P CB 0.656 32.355 31.700 -0.000 0.000 1.038 97 G N -1.614 107.126 108.800 -0.100 0.000 2.569 97 G HA2 0.389 4.349 3.960 0.000 0.000 0.249 97 G HA3 0.389 4.349 3.960 0.000 0.000 0.249 97 G C 0.802 175.490 174.900 -0.353 0.000 1.216 97 G CA -0.002 44.972 45.100 -0.209 0.000 0.845 97 G HN 0.845 nan 8.290 nan 0.000 0.568 98 G N -1.631 106.783 108.800 -0.643 0.000 2.157 98 G HA2 0.204 4.164 3.960 0.000 0.000 0.239 98 G HA3 0.204 4.164 3.960 0.000 0.000 0.239 98 G C 0.639 175.006 174.900 -0.889 0.000 0.982 98 G CA 0.825 45.543 45.100 -0.637 0.000 0.650 98 G HN 1.733 nan 8.290 nan 0.000 0.527 99 S N -0.705 114.374 115.700 -1.034 0.000 2.722 99 S HA 0.861 5.331 4.470 0.000 0.000 0.292 99 S C -0.076 174.109 174.600 -0.691 0.000 1.135 99 S CA -0.190 57.659 58.200 -0.585 0.000 1.003 99 S CB 1.377 64.484 63.200 -0.155 0.000 1.067 99 S HN 1.300 nan 8.310 nan 0.000 0.546 100 I N 2.497 122.891 120.570 -0.293 0.000 2.410 100 I HA 0.468 4.639 4.170 0.000 0.000 0.286 100 I C -0.526 175.525 176.117 -0.110 0.000 1.009 100 I CA -0.564 60.622 61.300 -0.190 0.000 1.111 100 I CB 0.838 38.833 38.000 -0.009 0.000 1.262 100 I HN 0.897 nan 8.210 nan 0.000 0.443 101 H N 4.989 124.007 119.070 -0.087 0.000 2.855 101 H HA 0.549 5.105 4.556 0.000 0.000 0.363 101 H C -1.698 173.569 175.328 -0.101 0.000 1.185 101 H CA -1.092 54.796 56.048 -0.266 0.000 1.174 101 H CB 2.119 31.315 29.762 -0.943 0.000 1.857 101 H HN 0.572 nan 8.280 nan 0.000 0.565 102 Q N 1.833 121.771 119.800 0.230 0.000 2.269 102 Q HA 0.242 4.582 4.340 0.000 0.000 0.263 102 Q C -1.942 174.251 176.000 0.321 0.000 0.983 102 Q CA -0.732 55.208 55.803 0.227 0.000 0.777 102 Q CB 1.976 30.770 28.738 0.094 0.000 1.273 102 Q HN 0.529 nan 8.270 nan 0.000 0.440 103 F N 4.116 124.119 119.950 0.087 0.000 2.443 103 F HA 0.425 4.952 4.527 0.000 0.000 0.353 103 F C -0.574 175.075 175.800 -0.251 0.000 1.101 103 F CA 0.347 58.274 58.000 -0.121 0.000 1.226 103 F CB 0.662 39.455 39.000 -0.346 0.000 1.140 103 F HN 0.524 nan 8.300 nan 0.000 0.557 104 N N 2.729 120.930 118.700 -0.832 0.000 2.287 104 N HA 0.265 5.005 4.740 0.000 0.000 0.289 104 N C -1.520 173.547 175.510 -0.739 0.000 1.066 104 N CA -0.642 51.975 53.050 -0.721 0.000 0.841 104 N CB 2.149 39.989 38.487 -1.078 0.000 1.599 104 N HN 0.553 nan 8.380 nan 0.000 0.476 105 T N -1.537 112.837 114.554 -0.301 0.000 2.779 105 T HA 0.487 4.838 4.350 0.000 0.000 0.280 105 T C -2.870 171.843 174.700 0.021 0.000 0.987 105 T CA -2.129 59.916 62.100 -0.092 0.000 0.966 105 T CB 1.800 70.703 68.868 0.059 0.000 0.933 105 T HN 0.088 nan 8.240 nan 0.000 0.442 106 P HA 0.127 nan 4.420 nan 0.000 0.265 106 P C 1.144 178.491 177.300 0.077 0.000 1.187 106 P CA -0.397 62.783 63.100 0.134 0.000 0.766 106 P CB 0.505 32.268 31.700 0.105 0.000 0.820 107 R N 2.428 122.967 120.500 0.066 0.000 2.127 107 R HA -0.136 4.204 4.340 0.000 0.000 0.238 107 R C 1.147 177.470 176.300 0.040 0.000 1.134 107 R CA 2.160 58.288 56.100 0.048 0.000 0.975 107 R CB -1.506 28.817 30.300 0.039 0.000 0.865 107 R HN 0.745 nan 8.270 nan 0.000 0.447 108 D N -1.093 119.327 120.400 0.034 0.000 2.358 108 D HA 0.056 4.696 4.640 0.000 0.000 0.224 108 D C -0.351 175.965 176.300 0.026 0.000 1.123 108 D CA -0.386 53.628 54.000 0.024 0.000 0.833 108 D CB -0.880 39.927 40.800 0.012 0.000 0.946 108 D HN 0.099 nan 8.370 nan 0.000 0.505 109 N N 1.647 120.370 118.700 0.038 0.000 2.374 109 N HA -0.093 4.647 4.740 0.000 0.000 0.241 109 N C 1.241 176.773 175.510 0.036 0.000 1.262 109 N CA -0.064 53.010 53.050 0.041 0.000 0.880 109 N CB 0.851 39.376 38.487 0.063 0.000 1.105 109 N HN 0.125 nan 8.380 nan 0.000 0.438 110 E N 1.027 121.246 120.200 0.032 0.000 2.058 110 E HA -0.125 4.225 4.350 0.000 0.000 0.194 110 E C 0.725 177.344 176.600 0.033 0.000 0.997 110 E CA 1.688 58.105 56.400 0.027 0.000 0.801 110 E CB 0.068 29.782 29.700 0.024 0.000 0.746 110 E HN 0.737 nan 8.360 nan 0.000 0.450 111 G N -0.276 108.550 108.800 0.043 0.000 3.078 111 G HA2 0.097 4.057 3.960 0.000 0.000 0.131 111 G HA3 0.097 4.057 3.960 0.000 0.000 0.131 111 G C -0.968 173.971 174.900 0.065 0.000 1.219 111 G CA -0.576 44.551 45.100 0.045 0.000 1.319 111 G HN 0.054 nan 8.290 nan 0.000 0.653 112 Q N 0.707 120.541 119.800 0.057 0.000 2.394 112 Q HA 0.508 4.848 4.340 0.000 0.000 0.248 112 Q C -0.751 175.322 176.000 0.122 0.000 0.992 112 Q CA 0.490 56.340 55.803 0.078 0.000 0.888 112 Q CB 1.131 29.881 28.738 0.021 0.000 1.257 112 Q HN 0.344 nan 8.270 nan 0.000 0.462 113 T N 2.653 117.329 114.554 0.202 0.000 2.809 113 T HA 0.301 4.651 4.350 0.000 0.000 0.284 113 T C -0.581 174.310 174.700 0.318 0.000 0.992 113 T CA -0.732 61.532 62.100 0.274 0.000 0.957 113 T CB 0.975 70.048 68.868 0.341 0.000 0.942 113 T HN 0.223 nan 8.240 nan 0.000 0.439 114 E N 2.689 123.036 120.200 0.244 0.000 2.158 114 E HA 0.578 4.929 4.350 0.000 0.000 0.271 114 E C -0.278 176.488 176.600 0.277 0.000 0.911 114 E CA -0.653 55.876 56.400 0.216 0.000 0.767 114 E CB 2.209 31.990 29.700 0.134 0.000 1.120 114 E HN 0.529 nan 8.360 nan 0.000 0.405 115 V N 0.248 120.354 119.914 0.320 0.000 3.040 115 V HA 0.682 4.802 4.120 0.000 0.000 0.312 115 V C -0.400 175.905 176.094 0.351 0.000 1.115 115 V CA -1.052 61.461 62.300 0.356 0.000 0.998 115 V CB 2.413 34.465 31.823 0.381 0.000 1.042 115 V HN 0.656 nan 8.190 nan 0.000 0.433 116 I N 3.671 124.465 120.570 0.374 0.000 2.499 116 I HA 0.816 4.986 4.170 0.000 0.000 0.288 116 I C -1.126 175.194 176.117 0.339 0.000 1.048 116 I CA -0.688 60.765 61.300 0.255 0.000 1.062 116 I CB 1.620 39.743 38.000 0.205 0.000 1.238 116 I HN 0.940 nan 8.210 nan 0.000 0.426 120 S N 2.698 118.512 115.700 0.189 0.000 2.541 120 S HA 0.937 5.407 4.470 0.000 0.000 0.283 120 S C 0.379 175.054 174.600 0.126 0.000 1.196 120 S CA 0.385 58.678 58.200 0.155 0.000 1.062 120 S CB 1.593 64.889 63.200 0.161 0.000 1.009 120 S HN 1.336 nan 8.310 nan 0.000 0.502 121 G N 0.781 109.642 108.800 0.103 0.000 2.512 121 G HA2 -0.179 3.781 3.960 0.000 0.000 0.240 121 G HA3 -0.179 3.781 3.960 0.000 0.000 0.240 121 G C -0.029 174.915 174.900 0.074 0.000 1.246 121 G CA -0.258 44.893 45.100 0.086 0.000 0.919 121 G HN 1.740 nan 8.290 nan 0.000 0.577 122 C N -0.849 118.497 119.300 0.078 0.000 3.154 122 C HA 0.893 5.353 4.460 0.000 0.000 0.312 122 C C -0.460 174.575 174.990 0.074 0.000 1.349 122 C CA -1.047 58.004 59.018 0.056 0.000 1.518 122 C CB 1.475 29.241 27.740 0.044 0.000 1.934 122 C HN 0.979 nan 8.230 nan 0.000 0.462 123 N N 0.770 119.476 118.700 0.011 0.000 2.424 123 N HA 0.612 5.352 4.740 0.000 0.000 0.271 123 N C -0.901 174.615 175.510 0.010 0.000 0.985 123 N CA -0.296 52.750 53.050 -0.007 0.000 0.921 123 N CB 1.858 40.195 38.487 -0.249 0.000 1.149 123 N HN 0.675 nan 8.380 nan 0.000 0.492 124 V N 2.997 122.997 119.914 0.144 0.000 2.370 124 V HA 0.357 4.477 4.120 0.000 0.000 0.279 124 V C -0.153 175.932 176.094 -0.016 0.000 1.029 124 V CA -0.947 61.383 62.300 0.049 0.000 0.870 124 V CB 0.919 32.827 31.823 0.142 0.000 0.984 124 V HN 0.517 nan 8.190 nan 0.000 0.451 125 N N 4.568 123.118 118.700 -0.250 0.000 2.455 125 N HA 0.613 5.354 4.740 0.000 0.000 0.280 125 N C -0.974 174.272 175.510 -0.440 0.000 1.055 125 N CA -0.102 52.863 53.050 -0.141 0.000 0.961 125 N CB 1.471 39.904 38.487 -0.090 0.000 1.121 125 N HN 0.450 nan 8.380 nan 0.000 0.476 126 F N -0.615 119.343 119.950 0.014 0.000 2.588 126 F HA 0.367 4.894 4.527 0.000 0.000 0.314 126 F C 0.987 176.784 175.800 -0.005 0.000 1.069 126 F CA -0.866 57.134 58.000 -0.001 0.000 0.931 126 F CB 1.536 40.553 39.000 0.029 0.000 1.260 126 F HN 0.254 nan 8.300 nan 0.000 0.465 127 T N -1.290 113.389 114.554 0.208 0.000 2.882 127 T HA 0.156 4.506 4.350 0.000 0.000 0.287 127 T C 1.067 175.835 174.700 0.113 0.000 1.014 127 T CA -0.655 61.514 62.100 0.115 0.000 1.049 127 T CB 1.282 70.196 68.868 0.078 0.000 1.001 127 T HN 0.658 nan 8.240 nan 0.000 0.525 128 Q N 1.967 121.805 119.800 0.063 0.000 2.118 128 Q HA -0.258 4.082 4.340 0.000 0.000 0.211 128 Q C 1.145 177.164 176.000 0.031 0.000 0.998 128 Q CA 2.463 58.289 55.803 0.038 0.000 0.872 128 Q CB -1.195 27.556 28.738 0.023 0.000 0.925 128 Q HN 0.931 nan 8.270 nan 0.000 0.414 129 D N -0.319 120.104 120.400 0.038 0.000 2.332 129 D HA 0.116 4.756 4.640 0.000 0.000 0.244 129 D C 0.918 177.242 176.300 0.040 0.000 1.136 129 D CA 0.722 54.740 54.000 0.029 0.000 0.884 129 D CB -0.465 40.352 40.800 0.028 0.000 0.906 129 D HN 0.563 nan 8.370 nan 0.000 0.520 130 G N -0.082 108.755 108.800 0.062 0.000 2.143 130 G HA2 -0.267 3.694 3.960 0.000 0.000 0.248 130 G HA3 -0.267 3.694 3.960 0.000 0.000 0.248 130 G C 0.296 175.354 174.900 0.263 0.000 0.991 130 G CA 0.398 45.542 45.100 0.073 0.000 0.689 130 G HN 0.458 nan 8.290 nan 0.000 0.522 131 T N 0.211 114.912 114.554 0.245 0.000 2.869 131 T HA 0.400 4.750 4.350 0.000 0.000 0.295 131 T C 0.066 174.913 174.700 0.245 0.000 0.987 131 T CA -0.238 61.999 62.100 0.229 0.000 1.109 131 T CB 0.955 69.895 68.868 0.120 0.000 0.932 131 T HN 0.344 nan 8.240 nan 0.000 0.518 132 Y N 3.818 124.149 120.300 0.051 0.000 2.632 132 Y HA 0.151 4.701 4.550 0.000 0.000 0.329 132 Y C 0.555 176.356 175.900 -0.164 0.000 1.174 132 Y CA -0.107 57.871 58.100 -0.204 0.000 1.469 132 Y CB 0.099 38.465 38.460 -0.157 0.000 1.242 132 Y HN 0.608 nan 8.280 nan 0.000 0.540 133 L N 5.261 125.988 121.223 -0.828 0.000 2.672 133 L HA 0.459 4.799 4.340 0.000 0.000 0.236 133 L C 0.968 177.410 176.870 -0.714 0.000 1.092 133 L CA 0.473 54.973 54.840 -0.567 0.000 0.887 133 L CB 0.152 42.025 42.059 -0.312 0.000 1.168 133 L HN 0.912 nan 8.230 nan 0.000 0.502 134 G N 0.246 108.281 108.800 -1.275 0.000 2.362 134 G HA2 0.255 4.215 3.960 0.000 0.000 0.288 134 G HA3 0.255 4.215 3.960 0.000 0.000 0.288 134 G C -2.320 172.283 174.900 -0.495 0.000 1.305 134 G CA -0.566 44.102 45.100 -0.720 0.000 0.910 134 G HN -0.095 nan 8.290 nan 0.000 0.518 135 L N -0.542 120.579 121.223 -0.169 0.000 2.505 135 L HA 0.817 5.157 4.340 0.000 0.000 0.259 135 L C -0.930 175.897 176.870 -0.072 0.000 0.952 135 L CA -0.631 54.172 54.840 -0.062 0.000 0.840 135 L CB 2.216 44.322 42.059 0.077 0.000 1.358 135 L HN 0.758 nan 8.230 nan 0.000 0.409 136 S N 2.268 117.917 115.700 -0.084 0.000 2.594 136 S HA 0.611 5.082 4.470 0.000 0.000 0.296 136 S C -1.565 172.999 174.600 -0.060 0.000 1.124 136 S CA -0.776 57.368 58.200 -0.094 0.000 1.011 136 S CB 1.504 64.605 63.200 -0.164 0.000 1.016 136 S HN 0.740 nan 8.310 nan 0.000 0.485 137 D N 1.228 121.602 120.400 -0.042 0.000 2.585 137 D HA 0.647 5.287 4.640 0.000 0.000 0.254 137 D C 1.066 177.343 176.300 -0.038 0.000 1.067 137 D CA -0.810 53.174 54.000 -0.026 0.000 1.090 137 D CB 0.474 41.262 40.800 -0.020 0.000 1.408 137 D HN 0.359 nan 8.370 nan 0.000 0.554 138 A N 0.026 122.823 122.820 -0.038 0.000 1.948 138 A HA -0.007 4.313 4.320 0.000 0.000 0.220 138 A C 2.027 179.558 177.584 -0.089 0.000 1.177 138 A CA 2.491 54.494 52.037 -0.057 0.000 0.636 138 A CB -1.619 17.343 19.000 -0.064 0.000 0.815 138 A HN 0.688 nan 8.150 nan 0.000 0.449 139 G N -0.482 108.251 108.800 -0.113 0.000 2.459 139 G HA2 -0.171 3.790 3.960 0.000 0.000 0.217 139 G HA3 -0.171 3.790 3.960 0.000 0.000 0.217 139 G C 1.533 176.403 174.900 -0.050 0.000 1.183 139 G CA 1.397 46.431 45.100 -0.110 0.000 0.776 139 G HN 0.354 nan 8.290 nan 0.000 0.552 140 V N 1.610 121.503 119.914 -0.035 0.000 2.295 140 V HA -0.156 3.964 4.120 0.000 0.000 0.246 140 V C 2.813 178.917 176.094 0.017 0.000 1.049 140 V CA 1.280 63.575 62.300 -0.010 0.000 1.024 140 V CB -0.375 31.432 31.823 -0.026 0.000 0.648 140 V HN 0.295 nan 8.190 nan 0.000 0.447 141 I N 0.079 120.643 120.570 -0.011 0.000 2.286 141 I HA -0.218 3.952 4.170 0.000 0.000 0.248 141 I C 2.422 178.566 176.117 0.045 0.000 1.115 141 I CA 1.683 62.989 61.300 0.010 0.000 1.392 141 I CB -1.109 36.865 38.000 -0.044 0.000 1.065 141 I HN 0.398 nan 8.210 nan 0.000 0.418 142 K N 1.090 121.482 120.400 -0.014 0.000 2.057 142 K HA -0.174 4.146 4.320 0.000 0.000 0.206 142 K C 1.872 178.480 176.600 0.014 0.000 1.050 142 K CA 1.321 57.592 56.287 -0.027 0.000 0.935 142 K CB 0.081 32.568 32.500 -0.022 0.000 0.715 142 K HN 0.234 nan 8.250 nan 0.000 0.439 143 N N 0.275 118.991 118.700 0.027 0.000 2.104 143 N HA -0.204 4.536 4.740 0.000 0.000 0.190 143 N C 1.306 176.830 175.510 0.023 0.000 1.024 143 N CA 1.338 54.401 53.050 0.022 0.000 0.853 143 N CB -0.536 37.966 38.487 0.025 0.000 1.008 143 N HN 0.375 nan 8.380 nan 0.000 0.424 144 W N 1.831 123.083 121.300 -0.079 0.000 2.335 144 W HA -0.150 4.510 4.660 0.000 0.000 0.311 144 W C 2.047 178.506 176.519 -0.101 0.000 1.213 144 W CA 1.200 58.494 57.345 -0.085 0.000 1.274 144 W CB -0.473 28.928 29.460 -0.097 0.000 1.148 144 W HN -0.215 nan 8.180 nan 0.000 0.498 145 V N 1.226 121.180 119.914 0.067 0.000 2.287 145 V HA -0.355 3.765 4.120 0.000 0.000 0.248 145 V C 2.077 177.998 176.094 -0.287 0.000 1.053 145 V CA 2.476 64.683 62.300 -0.155 0.000 1.027 145 V CB -0.972 30.749 31.823 -0.170 0.000 0.646 145 V HN 0.138 nan 8.190 nan 0.000 0.447 146 D N 0.053 120.362 120.400 -0.152 0.000 2.144 146 D HA -0.127 4.514 4.640 0.000 0.000 0.200 146 D C 2.426 178.608 176.300 -0.197 0.000 0.978 146 D CA 1.809 55.747 54.000 -0.103 0.000 0.833 146 D CB -0.153 40.635 40.800 -0.020 0.000 0.961 146 D HN 0.501 nan 8.370 nan 0.000 0.470 147 R N 1.020 121.355 120.500 -0.275 0.000 2.115 147 R HA 0.217 4.558 4.340 0.000 0.000 0.226 147 R C 2.242 178.288 176.300 -0.423 0.000 1.100 147 R CA 1.494 57.415 56.100 -0.298 0.000 0.980 147 R CB -1.222 28.912 30.300 -0.277 0.000 0.875 147 R HN 0.268 nan 8.270 nan 0.000 0.445 148 A N 0.943 123.341 122.820 -0.703 0.000 1.898 148 A HA 0.059 4.379 4.320 0.000 0.000 0.216 148 A C 2.410 179.735 177.584 -0.430 0.000 1.181 148 A CA 1.352 52.921 52.037 -0.779 0.000 0.620 148 A CB -0.299 17.807 19.000 -1.490 0.000 0.819 148 A HN 0.486 nan 8.150 nan 0.000 0.442 149 I N -0.359 120.003 120.570 -0.348 0.000 2.163 149 I HA -0.329 3.841 4.170 0.000 0.000 0.243 149 I C 3.258 179.269 176.117 -0.176 0.000 1.085 149 I CA 1.657 62.821 61.300 -0.227 0.000 1.347 149 I CB -0.446 37.453 38.000 -0.168 0.000 1.044 149 I HN 0.475 nan 8.210 nan 0.000 0.408 150 R N 0.651 121.047 120.500 -0.172 0.000 2.061 150 R HA -0.147 4.193 4.340 0.000 0.000 0.230 150 R C 2.128 178.354 176.300 -0.125 0.000 1.140 150 R CA 1.905 57.927 56.100 -0.130 0.000 0.940 150 R CB -1.665 28.564 30.300 -0.118 0.000 0.839 150 R HN 0.369 nan 8.270 nan 0.000 0.429 151 E N 0.834 120.940 120.200 -0.156 0.000 2.110 151 E HA -0.154 4.196 4.350 0.000 0.000 0.193 151 E C 2.058 178.597 176.600 -0.102 0.000 0.988 151 E CA 1.418 57.743 56.400 -0.125 0.000 0.804 151 E CB -0.159 29.454 29.700 -0.144 0.000 0.745 151 E HN 0.846 nan 8.360 nan 0.000 0.458 152 Q N -0.150 119.576 119.800 -0.124 0.000 2.320 152 Q HA 0.090 4.430 4.340 0.000 0.000 0.201 152 Q C 0.029 175.991 176.000 -0.063 0.000 0.910 152 Q CA 0.320 56.074 55.803 -0.082 0.000 0.946 152 Q CB 0.278 28.964 28.738 -0.086 0.000 1.062 152 Q HN 0.259 nan 8.270 nan 0.000 0.503 153 D N 0.947 121.304 120.400 -0.071 0.000 2.697 153 D HA -0.226 4.414 4.640 0.000 0.000 0.235 153 D C 0.541 176.814 176.300 -0.045 0.000 1.167 153 D CA 0.443 54.412 54.000 -0.052 0.000 0.656 153 D CB -0.964 39.819 40.800 -0.029 0.000 1.025 153 D HN 0.327 nan 8.370 nan 0.000 0.419 154 N N 0.428 119.080 118.700 -0.080 0.000 2.124 154 N HA -0.044 4.696 4.740 0.000 0.000 0.189 154 N C 1.765 177.218 175.510 -0.096 0.000 1.050 154 N CA 2.514 55.515 53.050 -0.082 0.000 0.848 154 N CB -0.339 38.060 38.487 -0.146 0.000 1.027 154 N HN 0.632 nan 8.380 nan 0.000 0.435 155 G N 0.925 109.616 108.800 -0.182 0.000 2.159 155 G HA2 -0.176 3.785 3.960 0.000 0.000 0.227 155 G HA3 -0.176 3.785 3.960 0.000 0.000 0.227 155 G C 0.418 174.914 174.900 -0.673 0.000 0.986 155 G CA 0.509 45.459 45.100 -0.251 0.000 0.651 155 G HN 0.513 nan 8.290 nan 0.000 0.523 156 L N -1.471 119.340 121.223 -0.686 0.000 2.475 156 L HA 0.890 5.231 4.340 0.000 0.000 0.253 156 L C 0.273 176.991 176.870 -0.254 0.000 1.198 156 L CA -0.537 53.911 54.840 -0.654 0.000 0.814 156 L CB 0.395 42.178 42.059 -0.460 0.000 1.134 156 L HN 0.210 nan 8.230 nan 0.000 0.478 157 R N 0.449 120.922 120.500 -0.044 0.000 2.912 157 R HA 0.704 5.044 4.340 0.000 0.000 0.262 157 R C -1.613 174.795 176.300 0.179 0.000 1.057 157 R CA -0.616 55.489 56.100 0.009 0.000 0.981 157 R CB 2.251 32.535 30.300 -0.025 0.000 1.201 157 R HN 0.805 nan 8.270 nan 0.000 0.484 158 Y N -1.712 118.586 120.300 -0.003 0.000 2.656 158 Y HA 0.525 5.075 4.550 0.000 0.000 0.334 158 Y C -1.285 174.612 175.900 -0.004 0.000 1.179 158 Y CA -1.539 56.576 58.100 0.025 0.000 1.050 158 Y CB 0.904 39.365 38.460 0.002 0.000 1.308 158 Y HN 0.193 nan 8.280 nan 0.000 0.456 159 I N 2.679 123.322 120.570 0.122 0.000 2.428 159 I HA 0.690 4.860 4.170 0.000 0.000 0.289 159 I C 0.145 176.179 176.117 -0.139 0.000 1.019 159 I CA -0.836 60.468 61.300 0.006 0.000 1.351 159 I CB 0.634 38.761 38.000 0.212 0.000 1.412 159 I HN 0.867 nan 8.210 nan 0.000 0.513 160 A N 4.830 127.507 122.820 -0.239 0.000 2.414 160 A HA 0.862 5.182 4.320 0.000 0.000 0.306 160 A C -0.472 176.984 177.584 -0.213 0.000 1.054 160 A CA -0.669 51.211 52.037 -0.263 0.000 0.724 160 A CB 1.567 20.455 19.000 -0.187 0.000 1.267 160 A HN 0.810 nan 8.150 nan 0.000 0.418 161 A N 1.211 123.901 122.820 -0.216 0.000 2.301 161 A HA 0.712 5.032 4.320 0.000 0.000 0.298 161 A C 0.582 178.232 177.584 0.110 0.000 1.185 161 A CA 0.230 52.263 52.037 -0.007 0.000 0.830 161 A CB 0.216 19.262 19.000 0.077 0.000 1.112 161 A HN 2.150 nan 8.150 nan 0.000 0.508 162 A N 1.952 124.800 122.820 0.046 0.000 2.304 162 A HA 0.541 4.861 4.320 0.000 0.000 0.271 162 A C 0.480 177.937 177.584 -0.212 0.000 1.091 162 A CA -0.277 51.750 52.037 -0.016 0.000 0.812 162 A CB 0.352 19.320 19.000 -0.053 0.000 1.056 162 A HN 1.715 nan 8.150 nan 0.000 0.489 163 V N 2.394 121.958 119.914 -0.583 0.000 2.655 163 V HA 0.241 4.361 4.120 0.000 0.000 0.300 163 V C -1.879 173.971 176.094 -0.406 0.000 1.044 163 V CA -1.274 60.449 62.300 -0.962 0.000 1.095 163 V CB 0.387 31.621 31.823 -0.983 0.000 0.952 163 V HN 0.858 nan 8.190 nan 0.000 0.485 164 P HA 0.297 nan 4.420 nan 0.000 0.269 164 P C -0.605 176.580 177.300 -0.192 0.000 1.217 164 P CA 0.137 63.128 63.100 -0.181 0.000 0.783 164 P CB 0.434 32.051 31.700 -0.138 0.000 0.898 165 T N -2.198 112.266 114.554 -0.150 0.000 2.754 165 T HA 0.431 4.781 4.350 0.000 0.000 0.296 165 T C -0.841 173.778 174.700 -0.134 0.000 1.205 165 T CA -0.795 61.217 62.100 -0.146 0.000 1.009 165 T CB 0.151 68.984 68.868 -0.057 0.000 1.368 165 T HN 0.077 nan 8.240 nan 0.000 0.509 166 Y N 1.422 121.704 120.300 -0.030 0.000 2.620 166 Y HA 0.444 4.994 4.550 0.000 0.000 0.330 166 Y C 1.405 177.293 175.900 -0.019 0.000 1.186 166 Y CA 0.250 58.337 58.100 -0.021 0.000 1.467 166 Y CB 0.013 38.463 38.460 -0.017 0.000 1.262 166 Y HN 0.971 nan 8.280 nan 0.000 0.550 167 A N 3.270 126.173 122.820 0.138 0.000 2.531 167 A HA 0.453 4.774 4.320 0.000 0.000 0.236 167 A C 0.576 178.200 177.584 0.067 0.000 1.062 167 A CA -0.060 52.020 52.037 0.072 0.000 0.760 167 A CB -0.319 18.713 19.000 0.054 0.000 0.995 167 A HN 0.928 nan 8.150 nan 0.000 0.501 168 A N 0.000 122.844 122.820 0.040 0.000 2.254 168 A HA 0.000 4.320 4.320 0.000 0.000 0.244 168 A CA 0.000 52.053 52.037 0.027 0.000 0.836 168 A CB 0.000 19.010 19.000 0.016 0.000 0.831 168 A HN 0.000 nan 8.150 nan 0.000 0.486