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 3l3s_1_E DATA FIRST_RESID 9 DATA SEQUENCE LLGEVLSEGV LTLTLGRAPA HPLSRAXIAA LHDALRRAXG DDHVHVLVIH DATA SEQUENCE GPGRIFCAGH DLKEIXXXXX XXXXGRAFVT DLFEACSALX LDLAHCPKPT DATA SEQUENCE IALVEGIATA AGLQLXAACD LAYASPAARF CLPGVQNGGF XTTPAVAVSR DATA SEQUENCE VIGRRAVTEX ALTGATYDAD WALAAGLINR ILPEAALATH VADLAGALAA DATA SEQUENCE RNQAPLRRGL ETLNRHLELP LEQAYALATP VXVEHFXDPG 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.865 176.870 -0.009 0.000 1.165 9 L CA 0.000 54.842 54.840 0.003 0.000 0.813 9 L CB 0.000 42.063 42.059 0.007 0.000 0.961 10 L N 3.456 124.672 121.223 -0.011 0.000 2.455 10 L HA 0.857 5.197 4.340 0.000 0.000 0.264 10 L C -0.112 176.748 176.870 -0.018 0.000 0.968 10 L CA -0.458 54.368 54.840 -0.023 0.000 0.827 10 L CB 2.365 44.415 42.059 -0.015 0.000 1.317 10 L HN 0.780 nan 8.230 nan 0.000 0.407 11 G N 2.309 111.093 108.800 -0.026 0.000 2.335 11 G HA2 0.543 4.503 3.960 0.000 0.000 0.316 11 G HA3 0.543 4.503 3.960 0.000 0.000 0.316 11 G C -0.979 173.919 174.900 -0.004 0.000 1.129 11 G CA -0.246 44.845 45.100 -0.015 0.000 0.899 11 G HN 0.624 nan 8.290 nan 0.000 0.448 12 E N 1.291 121.492 120.200 0.002 0.000 2.155 12 E HA 0.435 4.785 4.350 0.000 0.000 0.264 12 E C -1.013 175.592 176.600 0.008 0.000 0.886 12 E CA -0.581 55.824 56.400 0.009 0.000 0.752 12 E CB 2.638 32.343 29.700 0.009 0.000 1.133 12 E HN 0.216 nan 8.360 nan 0.000 0.414 13 V N 4.078 124.000 119.914 0.014 0.000 2.531 13 V HA 0.325 4.445 4.120 0.000 0.000 0.301 13 V C -0.892 175.207 176.094 0.008 0.000 1.034 13 V CA -0.870 61.437 62.300 0.010 0.000 0.865 13 V CB 1.734 33.568 31.823 0.018 0.000 0.995 13 V HN 0.494 nan 8.190 nan 0.000 0.424 14 L N 4.251 125.471 121.223 -0.004 0.000 2.322 14 L HA 0.847 5.188 4.340 0.000 0.000 0.281 14 L C -0.161 176.697 176.870 -0.019 0.000 1.014 14 L CA 0.442 55.275 54.840 -0.012 0.000 0.815 14 L CB 1.936 43.981 42.059 -0.023 0.000 1.247 14 L HN 0.656 nan 8.230 nan 0.000 0.421 15 S N 3.541 119.230 115.700 -0.019 0.000 2.737 15 S HA 0.427 4.898 4.470 0.000 0.000 0.269 15 S C -0.604 173.980 174.600 -0.027 0.000 1.150 15 S CA -0.412 57.776 58.200 -0.020 0.000 1.077 15 S CB 0.233 63.427 63.200 -0.010 0.000 1.075 15 S HN 0.767 nan 8.310 nan 0.000 0.476 16 E N 2.830 123.009 120.200 -0.036 0.000 2.269 16 E HA -0.237 4.114 4.350 0.000 0.000 0.223 16 E C 0.944 177.502 176.600 -0.072 0.000 1.244 16 E CA 1.027 57.402 56.400 -0.042 0.000 0.713 16 E CB -1.526 28.162 29.700 -0.020 0.000 1.178 16 E HN 1.396 nan 8.360 nan 0.000 0.370 17 G N -1.804 106.919 108.800 -0.129 0.000 2.195 17 G HA2 -0.330 3.630 3.960 0.000 0.000 0.246 17 G HA3 -0.330 3.630 3.960 0.000 0.000 0.246 17 G C 0.298 175.149 174.900 -0.081 0.000 0.984 17 G CA 0.008 44.967 45.100 -0.235 0.000 0.633 17 G HN 0.478 nan 8.290 nan 0.000 0.525 18 V N 1.822 121.718 119.914 -0.031 0.000 2.333 18 V HA 0.643 4.763 4.120 0.000 0.000 0.274 18 V C 0.262 176.361 176.094 0.009 0.000 1.028 18 V CA -0.698 61.605 62.300 0.005 0.000 0.851 18 V CB 1.429 33.258 31.823 0.010 0.000 1.000 18 V HN 0.422 nan 8.190 nan 0.000 0.456 19 L N 5.540 126.777 121.223 0.023 0.000 2.265 19 L HA 0.548 4.888 4.340 0.000 0.000 0.288 19 L C 0.399 177.293 176.870 0.041 0.000 1.058 19 L CA 0.821 55.678 54.840 0.028 0.000 0.809 19 L CB 1.419 43.498 42.059 0.033 0.000 1.179 19 L HN 0.666 nan 8.230 nan 0.000 0.429 20 T N 6.866 121.445 114.554 0.042 0.000 2.801 20 T HA 0.438 4.788 4.350 0.000 0.000 0.306 20 T C -0.058 174.679 174.700 0.061 0.000 1.020 20 T CA -0.260 61.877 62.100 0.062 0.000 0.948 20 T CB 0.209 69.117 68.868 0.067 0.000 0.962 20 T HN 0.402 nan 8.240 nan 0.000 0.465 21 L N 4.048 125.310 121.223 0.065 0.000 2.261 21 L HA 0.329 4.669 4.340 0.000 0.000 0.289 21 L C 0.466 177.352 176.870 0.026 0.000 1.059 21 L CA -0.466 54.396 54.840 0.037 0.000 0.816 21 L CB 0.408 42.486 42.059 0.031 0.000 1.191 21 L HN 0.551 nan 8.230 nan 0.000 0.431 22 T N 4.398 118.943 114.554 -0.015 0.000 2.743 22 T HA 0.373 4.723 4.350 0.000 0.000 0.292 22 T C 0.043 174.631 174.700 -0.186 0.000 0.972 22 T CA -0.579 61.461 62.100 -0.100 0.000 0.967 22 T CB 0.975 69.798 68.868 -0.074 0.000 0.926 22 T HN 0.142 nan 8.240 nan 0.000 0.459 23 L N 3.734 124.756 121.223 -0.334 0.000 2.462 23 L HA 0.445 4.786 4.340 0.000 0.000 0.272 23 L C 1.156 177.784 176.870 -0.403 0.000 1.166 23 L CA 0.697 55.301 54.840 -0.393 0.000 0.880 23 L CB 0.277 41.992 42.059 -0.575 0.000 1.142 23 L HN 0.827 nan 8.230 nan 0.000 0.473 24 G N 2.132 110.854 108.800 -0.130 0.000 2.782 24 G HA2 0.474 4.434 3.960 0.000 0.000 0.201 24 G HA3 0.474 4.434 3.960 0.000 0.000 0.201 24 G C -0.522 174.488 174.900 0.184 0.000 1.374 24 G CA -0.939 44.173 45.100 0.020 0.000 1.039 24 G HN 0.623 nan 8.290 nan 0.000 0.576 25 R N -1.448 119.111 120.500 0.098 0.000 2.331 25 R HA 0.083 4.423 4.340 0.000 0.000 0.335 25 R C 0.431 176.741 176.300 0.018 0.000 1.089 25 R CA 1.086 57.221 56.100 0.058 0.000 0.921 25 R CB -1.739 28.587 30.300 0.043 0.000 2.657 25 R HN 2.574 nan 8.270 nan 0.000 0.496 26 A N 3.456 126.265 122.820 -0.019 0.000 6.359 26 A HA -0.221 4.099 4.320 0.000 0.000 0.256 26 A C -1.254 176.195 177.584 -0.225 0.000 2.122 26 A CA 0.325 52.311 52.037 -0.084 0.000 0.707 26 A CB -1.363 17.592 19.000 -0.076 0.000 1.048 26 A HN 0.597 nan 8.150 nan 0.000 0.373 27 P HA 0.127 nan 4.420 nan 0.000 0.227 27 P C 1.232 178.184 177.300 -0.579 0.000 1.161 27 P CA 1.818 64.698 63.100 -0.368 0.000 0.788 27 P CB -0.152 31.442 31.700 -0.178 0.000 0.822 28 A N -0.138 122.447 122.820 -0.391 0.000 2.067 28 A HA -0.094 4.226 4.320 0.000 0.000 0.217 28 A C 0.590 178.036 177.584 -0.230 0.000 1.156 28 A CA 0.447 52.324 52.037 -0.267 0.000 0.683 28 A CB -1.365 17.563 19.000 -0.120 0.000 0.808 28 A HN 0.244 nan 8.150 nan 0.000 0.455 29 H N -2.053 116.975 119.070 -0.069 0.000 2.677 29 H HA -0.094 4.462 4.556 0.000 0.000 0.321 29 H C -2.421 172.857 175.328 -0.083 0.000 1.171 29 H CA 0.747 56.737 56.048 -0.097 0.000 1.139 29 H CB -2.513 27.148 29.762 -0.168 0.000 1.515 29 H HN 0.374 nan 8.280 nan 0.000 0.423 30 P HA 0.025 nan 4.420 nan 0.000 0.266 30 P C 0.836 178.157 177.300 0.034 0.000 1.195 30 P CA -0.109 63.010 63.100 0.031 0.000 0.768 30 P CB 0.727 32.450 31.700 0.039 0.000 0.838 31 L N 2.113 123.354 121.223 0.030 0.000 2.480 31 L HA 0.124 4.464 4.340 0.000 0.000 0.243 31 L C 0.967 177.923 176.870 0.142 0.000 1.315 31 L CA -0.257 54.602 54.840 0.032 0.000 1.231 31 L CB -0.838 41.163 42.059 -0.097 0.000 1.444 31 L HN 0.447 nan 8.230 nan 0.000 0.409 32 S N -0.633 115.132 115.700 0.109 0.000 2.624 32 S HA 0.173 4.643 4.470 0.000 0.000 0.263 32 S C 1.159 175.817 174.600 0.097 0.000 1.287 32 S CA -0.706 57.568 58.200 0.124 0.000 0.990 32 S CB 1.475 64.734 63.200 0.098 0.000 0.950 32 S HN 0.469 nan 8.310 nan 0.000 0.561 33 R N 0.980 121.539 120.500 0.098 0.000 2.105 33 R HA 0.048 4.388 4.340 0.000 0.000 0.239 33 R C 1.059 177.390 176.300 0.051 0.000 1.135 33 R CA 1.468 57.593 56.100 0.043 0.000 0.967 33 R CB -1.486 28.856 30.300 0.070 0.000 0.861 33 R HN 0.846 nan 8.270 nan 0.000 0.442 37 A N 1.147 124.009 122.820 0.070 0.000 1.898 37 A HA 0.057 4.377 4.320 0.000 0.000 0.216 37 A C 2.326 179.952 177.584 0.070 0.000 1.181 37 A CA 2.160 54.242 52.037 0.075 0.000 0.620 37 A CB -0.581 18.445 19.000 0.045 0.000 0.819 37 A HN 0.436 nan 8.150 nan 0.000 0.442 38 A N -0.371 122.479 122.820 0.050 0.000 1.898 38 A HA -0.001 4.319 4.320 0.000 0.000 0.216 38 A C 2.157 179.769 177.584 0.047 0.000 1.181 38 A CA 1.448 53.507 52.037 0.038 0.000 0.620 38 A CB -0.535 18.478 19.000 0.022 0.000 0.819 38 A HN 0.459 nan 8.150 nan 0.000 0.442 39 L N -2.008 119.247 121.223 0.052 0.000 2.109 39 L HA -0.142 4.198 4.340 0.000 0.000 0.207 39 L C 2.554 179.489 176.870 0.109 0.000 1.086 39 L CA 1.505 56.376 54.840 0.052 0.000 0.760 39 L CB -0.521 41.550 42.059 0.019 0.000 0.910 39 L HN 0.606 nan 8.230 nan 0.000 0.437 40 H N -0.551 118.525 119.070 0.011 0.000 2.395 40 H HA -0.145 4.411 4.556 0.000 0.000 0.299 40 H C 1.598 176.935 175.328 0.014 0.000 1.070 40 H CA 0.877 56.933 56.048 0.014 0.000 1.356 40 H CB 0.515 30.285 29.762 0.012 0.000 1.401 40 H HN 0.282 nan 8.280 nan 0.000 0.524 41 D N 0.123 120.582 120.400 0.098 0.000 2.183 41 D HA -0.062 4.579 4.640 0.000 0.000 0.203 41 D C 2.039 178.364 176.300 0.042 0.000 0.969 41 D CA 0.933 54.948 54.000 0.026 0.000 0.842 41 D CB -0.084 40.724 40.800 0.013 0.000 0.957 41 D HN 0.443 nan 8.370 nan 0.000 0.484 42 A N 0.527 123.381 122.820 0.057 0.000 2.067 42 A HA -0.005 4.315 4.320 0.000 0.000 0.217 42 A C 2.164 179.786 177.584 0.062 0.000 1.156 42 A CA 0.394 52.461 52.037 0.049 0.000 0.683 42 A CB -0.321 18.703 19.000 0.040 0.000 0.808 42 A HN 0.189 nan 8.150 nan 0.000 0.455 43 L N -1.158 120.119 121.223 0.091 0.000 2.127 43 L HA -0.031 4.309 4.340 0.000 0.000 0.203 43 L C 2.731 179.658 176.870 0.095 0.000 1.080 43 L CA 0.825 55.725 54.840 0.101 0.000 0.768 43 L CB -0.347 41.794 42.059 0.136 0.000 0.924 43 L HN 0.379 nan 8.230 nan 0.000 0.444 44 R N -0.250 120.306 120.500 0.093 0.000 2.091 44 R HA -0.099 4.241 4.340 0.000 0.000 0.238 44 R C 0.585 176.910 176.300 0.042 0.000 1.136 44 R CA 0.835 56.968 56.100 0.054 0.000 0.959 44 R CB -0.166 30.135 30.300 0.001 0.000 0.856 44 R HN 0.312 nan 8.270 nan 0.000 0.437 45 R N 0.554 121.077 120.500 0.039 0.000 2.308 45 R HA 0.449 4.789 4.340 0.000 0.000 0.305 45 R C -0.263 176.065 176.300 0.048 0.000 1.053 45 R CA 0.324 56.446 56.100 0.038 0.000 0.957 45 R CB 1.488 31.807 30.300 0.031 0.000 1.022 45 R HN 0.279 nan 8.270 nan 0.000 0.461 49 D N 0.467 120.896 120.400 0.048 0.000 2.479 49 D HA 0.297 4.938 4.640 0.000 0.000 0.246 49 D C 0.318 176.643 176.300 0.042 0.000 1.336 49 D CA -0.467 53.570 54.000 0.061 0.000 0.967 49 D CB 1.635 42.490 40.800 0.092 0.000 1.275 49 D HN -0.089 nan 8.370 nan 0.000 0.577 50 D N 1.203 121.584 120.400 -0.033 0.000 2.221 50 D HA -0.155 4.485 4.640 0.000 0.000 0.204 50 D C 1.503 177.760 176.300 -0.071 0.000 0.982 50 D CA 0.949 54.911 54.000 -0.063 0.000 0.857 50 D CB 0.091 40.803 40.800 -0.145 0.000 0.934 50 D HN 0.587 nan 8.370 nan 0.000 0.475 51 H N -0.332 118.745 119.070 0.011 0.000 2.491 51 H HA 0.033 4.589 4.556 0.000 0.000 0.290 51 H C 0.428 175.640 175.328 -0.193 0.000 1.050 51 H CA 0.375 56.369 56.048 -0.089 0.000 1.309 51 H CB 0.183 29.907 29.762 -0.062 0.000 1.392 51 H HN 0.006 nan 8.280 nan 0.000 0.554 52 V N 1.602 121.536 119.914 0.033 0.000 2.383 52 V HA 0.060 4.181 4.120 0.000 0.000 0.275 52 V C 0.634 176.808 176.094 0.134 0.000 1.036 52 V CA -0.044 62.268 62.300 0.020 0.000 0.889 52 V CB 1.406 33.263 31.823 0.058 0.000 0.985 52 V HN 0.423 nan 8.190 nan 0.000 0.459 53 H N 2.448 121.536 119.070 0.029 0.000 2.481 53 H HA 0.362 4.918 4.556 0.000 0.000 0.291 53 H C -0.063 175.276 175.328 0.018 0.000 1.009 53 H CA 0.082 56.139 56.048 0.016 0.000 1.282 53 H CB 1.304 31.071 29.762 0.008 0.000 1.457 53 H HN 0.436 nan 8.280 nan 0.000 0.525 54 V N 1.795 121.798 119.914 0.149 0.000 2.823 54 V HA 0.267 4.388 4.120 0.000 0.000 0.312 54 V C -0.906 175.232 176.094 0.072 0.000 1.072 54 V CA -0.820 61.536 62.300 0.094 0.000 0.937 54 V CB 2.735 34.605 31.823 0.079 0.000 1.013 54 V HN 0.063 nan 8.190 nan 0.000 0.430 55 L N 3.186 124.451 121.223 0.070 0.000 2.334 55 L HA 0.739 5.079 4.340 0.000 0.000 0.273 55 L C -0.553 176.363 176.870 0.076 0.000 1.013 55 L CA -0.377 54.504 54.840 0.068 0.000 0.816 55 L CB 2.115 44.214 42.059 0.068 0.000 1.278 55 L HN 0.420 nan 8.230 nan 0.000 0.431 56 V N 4.055 124.017 119.914 0.080 0.000 2.419 56 V HA 0.372 4.493 4.120 0.000 0.000 0.287 56 V C -0.564 175.606 176.094 0.126 0.000 1.017 56 V CA -0.422 61.937 62.300 0.099 0.000 0.844 56 V CB 1.608 33.477 31.823 0.076 0.000 1.011 56 V HN 0.433 nan 8.190 nan 0.000 0.429 57 I N 5.275 125.941 120.570 0.160 0.000 2.322 57 I HA 0.368 4.539 4.170 0.000 0.000 0.292 57 I C -0.021 176.289 176.117 0.322 0.000 1.060 57 I CA 0.188 61.601 61.300 0.188 0.000 1.309 57 I CB 0.349 38.463 38.000 0.189 0.000 1.415 57 I HN 0.548 nan 8.210 nan 0.000 0.492 58 H N 4.918 124.051 119.070 0.105 0.000 2.489 58 H HA 0.762 5.318 4.556 0.000 0.000 0.343 58 H C -0.214 175.067 175.328 -0.078 0.000 1.086 58 H CA -1.457 54.669 56.048 0.131 0.000 1.198 58 H CB 1.809 31.618 29.762 0.077 0.000 1.490 58 H HN 0.560 nan 8.280 nan 0.000 0.504 59 G N 6.352 115.126 108.800 -0.043 0.000 3.164 59 G HA2 0.266 4.226 3.960 0.000 0.000 0.312 59 G HA3 0.266 4.226 3.960 0.000 0.000 0.312 59 G C -2.977 171.812 174.900 -0.186 0.000 1.530 59 G CA -1.416 43.372 45.100 -0.521 0.000 1.079 59 G HN 0.454 nan 8.290 nan 0.000 0.527 60 P HA 0.383 nan 4.420 nan 0.000 0.269 60 P C 0.920 178.326 177.300 0.177 0.000 1.215 60 P CA 1.171 64.222 63.100 -0.083 0.000 0.780 60 P CB 1.554 33.135 31.700 -0.199 0.000 0.898 61 G N 2.475 111.361 108.800 0.144 0.000 2.587 61 G HA2 -0.249 3.712 3.960 0.000 0.000 0.212 61 G HA3 -0.249 3.712 3.960 0.000 0.000 0.212 61 G C 0.864 175.820 174.900 0.094 0.000 1.327 61 G CA 0.133 45.296 45.100 0.105 0.000 0.898 61 G HN 0.710 nan 8.290 nan 0.000 0.551 62 R N -0.397 120.130 120.500 0.045 0.000 2.237 62 R HA 0.225 4.566 4.340 0.000 0.000 0.219 62 R C 0.986 177.301 176.300 0.025 0.000 1.080 62 R CA 1.377 57.491 56.100 0.025 0.000 0.995 62 R CB -0.066 30.233 30.300 -0.001 0.000 0.875 62 R HN 0.509 nan 8.270 nan 0.000 0.462 63 I N 0.772 121.367 120.570 0.042 0.000 2.466 63 I HA 0.161 4.331 4.170 0.000 0.000 0.289 63 I C -0.098 176.133 176.117 0.190 0.000 1.026 63 I CA -0.948 60.388 61.300 0.060 0.000 1.078 63 I CB 1.851 39.834 38.000 -0.028 0.000 1.249 63 I HN -0.117 nan 8.210 nan 0.000 0.429 64 F N 5.904 125.897 119.950 0.072 0.000 2.098 64 F HA 0.121 4.648 4.527 0.000 0.000 0.294 64 F C 0.721 176.622 175.800 0.168 0.000 1.107 64 F CA 0.388 58.458 58.000 0.118 0.000 1.234 64 F CB 0.349 39.392 39.000 0.071 0.000 1.002 64 F HN 0.481 nan 8.300 nan 0.000 0.472 65 C N 0.191 119.526 119.300 0.058 0.000 3.094 65 C HA 0.611 5.072 4.460 0.000 0.000 0.414 65 C C 0.857 175.874 174.990 0.044 0.000 0.993 65 C CA -0.478 58.516 59.018 -0.040 0.000 1.217 65 C CB 0.195 27.807 27.740 -0.213 0.000 1.603 65 C HN 0.618 nan 8.230 nan 0.000 0.564 66 A N 3.142 125.972 122.820 0.017 0.000 2.206 66 A HA 0.531 4.851 4.320 0.000 0.000 0.211 66 A C 1.393 178.992 177.584 0.026 0.000 1.158 66 A CA 1.271 53.321 52.037 0.021 0.000 0.761 66 A CB -0.917 18.085 19.000 0.004 0.000 0.801 66 A HN 2.780 nan 8.150 nan 0.000 0.473 67 G N 0.317 109.115 108.800 -0.003 0.000 2.905 67 G HA2 0.008 3.969 3.960 0.000 0.000 0.209 67 G HA3 0.008 3.969 3.960 0.000 0.000 0.209 67 G C -0.222 174.685 174.900 0.012 0.000 0.658 67 G CA 0.124 45.187 45.100 -0.061 0.000 0.826 67 G HN 1.359 nan 8.290 nan 0.000 0.359 68 H N -0.214 118.905 119.070 0.082 0.000 4.103 68 H HA -0.115 4.441 4.556 0.000 0.000 0.284 68 H C 0.211 175.587 175.328 0.079 0.000 0.687 68 H CA 1.030 57.136 56.048 0.096 0.000 0.806 68 H CB -0.071 29.788 29.762 0.163 0.000 1.259 68 H HN 0.829 nan 8.280 nan 0.000 0.315 69 D N 3.977 124.509 120.400 0.220 0.000 2.338 69 D HA 0.116 4.756 4.640 0.000 0.000 0.255 69 D C 0.467 176.843 176.300 0.126 0.000 1.237 69 D CA -0.395 53.686 54.000 0.135 0.000 0.883 69 D CB 0.374 41.241 40.800 0.113 0.000 1.087 69 D HN 0.317 nan 8.370 nan 0.000 0.485 70 L N 5.526 126.808 121.223 0.099 0.000 2.415 70 L HA 0.064 4.405 4.340 0.000 0.000 0.269 70 L C 0.535 177.432 176.870 0.044 0.000 1.244 70 L CA 0.027 54.916 54.840 0.081 0.000 1.113 70 L CB -0.447 41.654 42.059 0.070 0.000 1.352 70 L HN 0.202 nan 8.230 nan 0.000 0.433 71 K N -0.053 120.368 120.400 0.035 0.000 2.397 71 K HA 0.712 5.032 4.320 0.000 0.000 0.253 71 K C -0.433 176.123 176.600 -0.074 0.000 0.932 71 K CA -0.701 55.569 56.287 -0.027 0.000 0.795 71 K CB 1.608 34.078 32.500 -0.051 0.000 1.159 71 K HN 0.103 nan 8.250 nan 0.000 0.424 72 E N 3.682 123.828 120.200 -0.090 0.000 2.130 72 E HA 0.397 4.747 4.350 0.000 0.000 0.284 72 E C -0.764 175.723 176.600 -0.188 0.000 1.018 72 E CA -0.631 55.706 56.400 -0.104 0.000 0.817 72 E CB 0.389 30.058 29.700 -0.052 0.000 1.078 72 E HN 0.519 nan 8.360 nan 0.000 0.396 84 R N 0.464 121.009 120.500 0.075 0.000 2.276 84 R HA 0.394 4.735 4.340 0.000 0.000 0.196 84 R C 1.990 178.327 176.300 0.060 0.000 0.961 84 R CA 1.030 57.174 56.100 0.073 0.000 1.024 84 R CB 0.353 30.686 30.300 0.056 0.000 0.940 84 R HN 0.385 nan 8.270 nan 0.000 0.480 85 A N 1.243 124.104 122.820 0.068 0.000 1.929 85 A HA -0.070 4.251 4.320 0.000 0.000 0.216 85 A C 1.832 179.439 177.584 0.039 0.000 1.176 85 A CA 0.673 52.739 52.037 0.048 0.000 0.628 85 A CB -0.535 18.496 19.000 0.052 0.000 0.816 85 A HN 0.447 nan 8.150 nan 0.000 0.444 86 F N 0.772 120.690 119.950 -0.053 0.000 2.084 86 F HA -0.119 4.408 4.527 0.000 0.000 0.296 86 F C 2.144 177.853 175.800 -0.152 0.000 1.111 86 F CA 1.947 59.895 58.000 -0.087 0.000 1.224 86 F CB -0.422 38.528 39.000 -0.083 0.000 0.991 86 F HN 0.003 nan 8.300 nan 0.000 0.471 87 V N 0.177 119.970 119.914 -0.202 0.000 2.392 87 V HA -0.324 3.796 4.120 0.000 0.000 0.249 87 V C 2.295 178.187 176.094 -0.337 0.000 1.059 87 V CA 2.400 64.484 62.300 -0.360 0.000 1.051 87 V CB -1.177 30.642 31.823 -0.008 0.000 0.658 87 V HN 0.481 nan 8.190 nan 0.000 0.455 88 T N -0.732 113.738 114.554 -0.141 0.000 2.770 88 T HA -0.194 4.157 4.350 0.000 0.000 0.263 88 T C 1.708 176.333 174.700 -0.126 0.000 1.039 88 T CA 1.750 63.820 62.100 -0.051 0.000 1.142 88 T CB -0.329 68.535 68.868 -0.007 0.000 0.868 88 T HN 0.584 nan 8.240 nan 0.000 0.435 89 D N 0.383 120.658 120.400 -0.209 0.000 2.178 89 D HA -0.057 4.584 4.640 0.000 0.000 0.202 89 D C 1.940 178.053 176.300 -0.311 0.000 0.974 89 D CA 0.431 54.304 54.000 -0.211 0.000 0.841 89 D CB -0.162 40.524 40.800 -0.190 0.000 0.953 89 D HN 0.133 nan 8.370 nan 0.000 0.478 90 L N -0.604 120.263 121.223 -0.594 0.000 2.005 90 L HA -0.039 4.301 4.340 0.000 0.000 0.207 90 L C 1.623 178.231 176.870 -0.437 0.000 1.072 90 L CA 1.613 56.028 54.840 -0.708 0.000 0.744 90 L CB -0.661 40.649 42.059 -1.249 0.000 0.895 90 L HN 0.026 nan 8.230 nan 0.000 0.433 91 F N -0.141 119.699 119.950 -0.183 0.000 2.325 91 F HA -0.023 4.504 4.527 0.000 0.000 0.299 91 F C 2.462 178.237 175.800 -0.041 0.000 1.090 91 F CA 0.897 58.846 58.000 -0.085 0.000 1.392 91 F CB -0.808 38.143 39.000 -0.082 0.000 1.053 91 F HN 0.174 nan 8.300 nan 0.000 0.521 92 E N 0.404 120.655 120.200 0.086 0.000 2.047 92 E HA -0.106 4.244 4.350 0.000 0.000 0.191 92 E C 2.393 179.024 176.600 0.052 0.000 0.987 92 E CA 1.317 57.751 56.400 0.057 0.000 0.799 92 E CB -0.337 29.374 29.700 0.019 0.000 0.752 92 E HN 0.215 nan 8.360 nan 0.000 0.449 93 A N -0.171 122.666 122.820 0.027 0.000 1.969 93 A HA -0.180 4.141 4.320 0.000 0.000 0.218 93 A C 2.413 180.030 177.584 0.054 0.000 1.169 93 A CA 1.321 53.391 52.037 0.055 0.000 0.635 93 A CB -1.005 18.012 19.000 0.027 0.000 0.810 93 A HN 0.506 nan 8.150 nan 0.000 0.445 94 C N -0.834 118.512 119.300 0.078 0.000 2.453 94 C HA -0.031 4.429 4.460 0.000 0.000 0.277 94 C C 3.125 178.150 174.990 0.057 0.000 1.262 94 C CA 1.618 60.704 59.018 0.113 0.000 1.718 94 C CB -1.114 26.809 27.740 0.305 0.000 2.031 94 C HN 0.554 nan 8.230 nan 0.000 0.480 95 S N 0.541 116.287 115.700 0.076 0.000 2.402 95 S HA -0.040 4.431 4.470 0.000 0.000 0.229 95 S C 2.063 176.649 174.600 -0.023 0.000 1.021 95 S CA 1.197 59.414 58.200 0.028 0.000 0.974 95 S CB -0.382 62.843 63.200 0.042 0.000 0.800 95 S HN 0.795 nan 8.310 nan 0.000 0.484 96 A N 1.049 123.861 122.820 -0.013 0.000 1.930 96 A HA 0.124 4.445 4.320 0.000 0.000 0.217 96 A C 1.162 178.622 177.584 -0.206 0.000 1.175 96 A CA 0.587 52.615 52.037 -0.014 0.000 0.627 96 A CB -0.493 18.577 19.000 0.117 0.000 0.815 96 A HN 0.425 nan 8.150 nan 0.000 0.443 100 D N 0.646 120.990 120.400 -0.093 0.000 2.178 100 D HA -0.115 4.526 4.640 0.000 0.000 0.202 100 D C 1.848 178.155 176.300 0.011 0.000 0.974 100 D CA 1.323 55.321 54.000 -0.005 0.000 0.841 100 D CB 0.453 41.278 40.800 0.042 0.000 0.953 100 D HN 0.179 nan 8.370 nan 0.000 0.478 101 L N 0.698 121.901 121.223 -0.033 0.000 2.095 101 L HA 0.021 4.361 4.340 0.000 0.000 0.204 101 L C 2.200 179.088 176.870 0.031 0.000 1.080 101 L CA 1.496 56.336 54.840 0.001 0.000 0.759 101 L CB -0.579 41.470 42.059 -0.017 0.000 0.914 101 L HN -0.096 nan 8.230 nan 0.000 0.439 102 A N -1.654 121.176 122.820 0.017 0.000 1.930 102 A HA -0.189 4.131 4.320 0.000 0.000 0.217 102 A C 1.712 179.431 177.584 0.225 0.000 1.175 102 A CA 1.440 53.522 52.037 0.074 0.000 0.627 102 A CB -0.791 18.222 19.000 0.023 0.000 0.815 102 A HN 0.603 nan 8.150 nan 0.000 0.443 103 H N -1.525 117.542 119.070 -0.004 0.000 2.526 103 H HA 0.140 4.696 4.556 0.000 0.000 0.274 103 H C 0.445 175.778 175.328 0.008 0.000 0.999 103 H CA -1.155 54.892 56.048 -0.002 0.000 1.157 103 H CB -0.875 28.889 29.762 0.002 0.000 1.407 103 H HN 0.417 nan 8.280 nan 0.000 0.568 104 C N 2.837 122.210 119.300 0.123 0.000 2.651 104 C HA 0.102 4.563 4.460 0.000 0.000 0.410 104 C C -0.714 174.307 174.990 0.052 0.000 1.372 104 C CA -1.349 57.717 59.018 0.080 0.000 1.707 104 C CB 0.453 28.233 27.740 0.068 0.000 2.501 104 C HN 0.309 nan 8.230 nan 0.000 0.598 105 P HA -0.067 nan 4.420 nan 0.000 0.220 105 P C -0.171 177.141 177.300 0.021 0.000 1.148 105 P CA 1.308 64.420 63.100 0.020 0.000 0.803 105 P CB 0.027 31.738 31.700 0.019 0.000 0.782 106 K N 0.444 120.864 120.400 0.034 0.000 2.249 106 K HA 0.248 4.569 4.320 0.000 0.000 0.280 106 K C -2.431 174.194 176.600 0.041 0.000 1.033 106 K CA -2.110 54.201 56.287 0.040 0.000 0.946 106 K CB -0.179 32.356 32.500 0.058 0.000 1.005 106 K HN -0.056 nan 8.250 nan 0.000 0.469 107 P HA -0.053 nan 4.420 nan 0.000 0.264 107 P C -0.699 176.633 177.300 0.054 0.000 1.193 107 P CA 0.185 63.310 63.100 0.041 0.000 0.763 107 P CB 0.431 32.155 31.700 0.039 0.000 0.810 108 T N 1.755 116.340 114.554 0.052 0.000 2.792 108 T HA 0.730 5.080 4.350 0.000 0.000 0.280 108 T C -0.275 174.464 174.700 0.065 0.000 0.990 108 T CA -0.722 61.415 62.100 0.062 0.000 0.960 108 T CB 0.387 69.289 68.868 0.057 0.000 0.939 108 T HN 0.105 nan 8.240 nan 0.000 0.439 109 I N 2.258 122.881 120.570 0.088 0.000 2.509 109 I HA 0.652 4.823 4.170 0.000 0.000 0.293 109 I C 0.076 176.266 176.117 0.121 0.000 1.020 109 I CA -1.428 59.936 61.300 0.107 0.000 1.088 109 I CB 2.042 40.142 38.000 0.166 0.000 1.267 109 I HN 0.875 nan 8.210 nan 0.000 0.430 110 A N 6.172 129.044 122.820 0.087 0.000 2.288 110 A HA 0.682 5.003 4.320 0.000 0.000 0.320 110 A C -0.971 176.654 177.584 0.067 0.000 1.217 110 A CA -0.433 51.664 52.037 0.101 0.000 0.840 110 A CB 0.989 19.998 19.000 0.015 0.000 1.179 110 A HN 0.588 nan 8.150 nan 0.000 0.504 111 L N 4.633 125.947 121.223 0.151 0.000 2.287 111 L HA 0.502 4.842 4.340 0.000 0.000 0.280 111 L C -0.768 176.176 176.870 0.124 0.000 1.055 111 L CA -0.119 54.789 54.840 0.113 0.000 0.863 111 L CB 0.880 42.931 42.059 -0.014 0.000 1.245 111 L HN 0.387 nan 8.230 nan 0.000 0.432 112 V N 5.054 124.912 119.914 -0.093 0.000 2.370 112 V HA 0.428 4.548 4.120 0.000 0.000 0.279 112 V C 0.586 176.697 176.094 0.028 0.000 1.029 112 V CA -0.362 61.810 62.300 -0.214 0.000 0.870 112 V CB 1.059 32.669 31.823 -0.355 0.000 0.984 112 V HN 0.777 nan 8.190 nan 0.000 0.451 113 E N 2.872 123.146 120.200 0.124 0.000 2.391 113 E HA 0.294 4.645 4.350 0.000 0.000 0.206 113 E C 1.076 177.711 176.600 0.058 0.000 0.851 113 E CA 0.528 56.995 56.400 0.112 0.000 1.059 113 E CB 1.213 31.017 29.700 0.174 0.000 1.065 113 E HN 0.815 nan 8.360 nan 0.000 0.512 114 G N 0.993 109.835 108.800 0.070 0.000 3.257 114 G HA2 0.469 4.429 3.960 0.000 0.000 0.205 114 G HA3 0.469 4.429 3.960 0.000 0.000 0.205 114 G C -0.977 173.871 174.900 -0.086 0.000 1.234 114 G CA -0.822 44.282 45.100 0.006 0.000 0.918 114 G HN 0.079 nan 8.290 nan 0.000 0.602 115 I N 1.300 121.830 120.570 -0.066 0.000 2.471 115 I HA 0.495 4.666 4.170 0.000 0.000 0.286 115 I C 0.252 176.371 176.117 0.005 0.000 1.079 115 I CA -0.414 60.816 61.300 -0.116 0.000 1.398 115 I CB 0.905 38.855 38.000 -0.083 0.000 1.403 115 I HN 0.397 nan 8.210 nan 0.000 0.530 116 A N 6.056 128.846 122.820 -0.050 0.000 2.277 116 A HA 0.579 4.899 4.320 0.000 0.000 0.318 116 A C -0.287 177.369 177.584 0.120 0.000 1.339 116 A CA -0.358 51.773 52.037 0.157 0.000 0.875 116 A CB 1.024 20.150 19.000 0.210 0.000 1.158 116 A HN 0.685 nan 8.150 nan 0.000 0.514 117 T N 1.490 116.109 114.554 0.109 0.000 2.893 117 T HA 0.653 5.003 4.350 0.000 0.000 0.291 117 T C 0.839 175.580 174.700 0.068 0.000 1.028 117 T CA 1.036 63.182 62.100 0.077 0.000 0.995 117 T CB 1.200 70.092 68.868 0.040 0.000 1.051 117 T HN 2.380 nan 8.240 nan 0.000 0.470 118 A N 2.815 125.668 122.820 0.054 0.000 5.308 118 A HA -0.211 4.109 4.320 0.000 0.000 0.321 118 A C 1.965 179.567 177.584 0.030 0.000 1.849 118 A CA 1.848 53.910 52.037 0.041 0.000 0.713 118 A CB -2.077 16.958 19.000 0.060 0.000 1.360 118 A HN 1.849 nan 8.150 nan 0.000 0.384 119 A N -0.788 122.021 122.820 -0.018 0.000 2.172 119 A HA 0.345 4.665 4.320 0.000 0.000 0.216 119 A C 2.498 180.059 177.584 -0.039 0.000 1.154 119 A CA 1.980 53.962 52.037 -0.092 0.000 0.701 119 A CB -1.306 17.454 19.000 -0.399 0.000 0.789 119 A HN 2.245 nan 8.150 nan 0.000 0.465 120 G N -0.443 108.369 108.800 0.020 0.000 2.421 120 G HA2 -0.025 3.935 3.960 0.000 0.000 0.217 120 G HA3 -0.025 3.935 3.960 0.000 0.000 0.217 120 G C 1.357 176.400 174.900 0.238 0.000 1.143 120 G CA 1.001 46.168 45.100 0.111 0.000 0.784 120 G HN 0.458 nan 8.290 nan 0.000 0.541 121 L N 0.285 121.614 121.223 0.177 0.000 2.179 121 L HA 0.134 4.475 4.340 0.000 0.000 0.208 121 L C 2.673 179.622 176.870 0.132 0.000 1.096 121 L CA 1.864 56.819 54.840 0.192 0.000 0.779 121 L CB -0.409 41.755 42.059 0.174 0.000 0.922 121 L HN 0.374 nan 8.230 nan 0.000 0.443 122 Q N -0.580 119.272 119.800 0.088 0.000 2.079 122 Q HA -0.143 4.197 4.340 0.000 0.000 0.200 122 Q C 1.235 177.273 176.000 0.064 0.000 0.974 122 Q CA 0.844 56.678 55.803 0.053 0.000 0.840 122 Q CB -0.155 28.597 28.738 0.025 0.000 0.898 122 Q HN 0.423 nan 8.270 nan 0.000 0.430 126 A N -0.362 122.466 122.820 0.012 0.000 2.172 126 A HA 0.251 4.572 4.320 0.000 0.000 0.216 126 A C 1.019 178.612 177.584 0.016 0.000 1.154 126 A CA 1.114 53.156 52.037 0.008 0.000 0.701 126 A CB -1.057 17.945 19.000 0.003 0.000 0.789 126 A HN 0.733 nan 8.150 nan 0.000 0.465 127 C N 0.565 119.876 119.300 0.020 0.000 2.539 127 C HA 0.208 4.668 4.460 0.000 0.000 0.392 127 C C 1.425 176.410 174.990 -0.007 0.000 1.269 127 C CA -0.597 58.434 59.018 0.022 0.000 2.250 127 C CB 0.382 28.145 27.740 0.038 0.000 2.584 127 C HN 0.606 nan 8.230 nan 0.000 0.589 128 D N 0.777 121.177 120.400 0.000 0.000 2.097 128 D HA -0.037 4.604 4.640 0.000 0.000 0.195 128 D C 0.349 176.618 176.300 -0.052 0.000 0.989 128 D CA 1.499 55.490 54.000 -0.015 0.000 0.827 128 D CB 0.104 40.906 40.800 0.004 0.000 0.966 128 D HN 0.467 nan 8.370 nan 0.000 0.456 129 L N -0.759 120.427 121.223 -0.062 0.000 2.333 129 L HA 0.689 5.029 4.340 0.000 0.000 0.263 129 L C -0.684 176.036 176.870 -0.251 0.000 1.014 129 L CA -1.024 53.713 54.840 -0.173 0.000 0.820 129 L CB 2.403 44.409 42.059 -0.088 0.000 1.352 129 L HN -0.189 nan 8.230 nan 0.000 0.421 130 A N 1.181 123.695 122.820 -0.511 0.000 2.488 130 A HA 0.807 5.127 4.320 0.000 0.000 0.298 130 A C -2.041 175.115 177.584 -0.713 0.000 1.044 130 A CA -0.347 51.431 52.037 -0.433 0.000 0.693 130 A CB 1.228 20.060 19.000 -0.279 0.000 1.272 130 A HN 0.512 nan 8.150 nan 0.000 0.402 131 Y N 0.397 120.678 120.300 -0.032 0.000 2.406 131 Y HA 0.715 5.266 4.550 0.000 0.000 0.340 131 Y C 0.405 176.294 175.900 -0.018 0.000 0.975 131 Y CA -0.202 57.885 58.100 -0.022 0.000 1.056 131 Y CB 2.395 40.862 38.460 0.012 0.000 1.210 131 Y HN 1.051 nan 8.280 nan 0.000 0.448 132 A N 1.294 124.193 122.820 0.132 0.000 2.479 132 A HA 0.841 5.161 4.320 0.000 0.000 0.296 132 A C -0.625 177.018 177.584 0.098 0.000 1.121 132 A CA -0.715 51.395 52.037 0.122 0.000 0.743 132 A CB 1.139 20.270 19.000 0.219 0.000 1.323 132 A HN 0.717 nan 8.150 nan 0.000 0.415 133 S N 0.636 116.387 115.700 0.084 0.000 2.616 133 S HA 0.561 5.031 4.470 0.000 0.000 0.277 133 S C -1.843 172.799 174.600 0.070 0.000 1.234 133 S CA -1.014 57.223 58.200 0.061 0.000 1.028 133 S CB 1.154 64.385 63.200 0.051 0.000 0.988 133 S HN 0.512 nan 8.310 nan 0.000 0.522 134 P HA 0.005 nan 4.420 nan 0.000 0.236 134 P C 0.752 178.086 177.300 0.056 0.000 1.172 134 P CA 0.938 64.076 63.100 0.063 0.000 0.759 134 P CB -0.192 31.535 31.700 0.045 0.000 0.843 135 A N -0.658 122.184 122.820 0.037 0.000 2.303 135 A HA 0.499 4.819 4.320 0.000 0.000 0.217 135 A C 1.305 178.874 177.584 -0.025 0.000 1.205 135 A CA 0.112 52.157 52.037 0.013 0.000 0.875 135 A CB -0.396 18.610 19.000 0.010 0.000 0.910 135 A HN 0.243 nan 8.150 nan 0.000 0.501 136 A N 0.613 123.415 122.820 -0.030 0.000 2.477 136 A HA 0.539 4.859 4.320 0.000 0.000 0.246 136 A C 0.427 177.778 177.584 -0.387 0.000 1.078 136 A CA 0.093 52.020 52.037 -0.182 0.000 0.770 136 A CB 0.076 19.008 19.000 -0.113 0.000 1.011 136 A HN 0.522 nan 8.150 nan 0.000 0.494 137 R N 0.368 120.480 120.500 -0.646 0.000 2.750 137 R HA 0.650 4.990 4.340 0.000 0.000 0.281 137 R C -1.719 173.988 176.300 -0.989 0.000 0.972 137 R CA -0.389 55.338 56.100 -0.621 0.000 0.912 137 R CB 1.757 31.917 30.300 -0.233 0.000 1.187 137 R HN 0.651 nan 8.270 nan 0.000 0.464 138 F N 0.410 120.413 119.950 0.090 0.000 2.551 138 F HA 0.642 5.169 4.527 0.000 0.000 0.316 138 F C -0.091 175.778 175.800 0.116 0.000 1.089 138 F CA -0.851 57.211 58.000 0.103 0.000 0.915 138 F CB 1.990 41.068 39.000 0.131 0.000 1.186 138 F HN 0.382 nan 8.300 nan 0.000 0.456 139 C N 3.514 122.945 119.300 0.217 0.000 3.284 139 C HA 0.702 5.162 4.460 0.000 0.000 0.338 139 C C -1.675 173.370 174.990 0.091 0.000 1.237 139 C CA -0.925 58.179 59.018 0.143 0.000 1.276 139 C CB 1.291 29.061 27.740 0.051 0.000 1.601 139 C HN 0.850 nan 8.230 nan 0.000 0.494 140 L N 5.089 126.340 121.223 0.048 0.000 2.470 140 L HA 0.361 4.702 4.340 0.000 0.000 0.253 140 L C -1.732 175.105 176.870 -0.056 0.000 1.163 140 L CA -0.931 53.896 54.840 -0.021 0.000 0.932 140 L CB 1.656 43.670 42.059 -0.075 0.000 1.213 140 L HN 0.594 nan 8.230 nan 0.000 0.485 141 P HA 0.054 nan 4.420 nan 0.000 0.259 141 P C 1.226 178.503 177.300 -0.038 0.000 1.480 141 P CA 0.065 63.144 63.100 -0.034 0.000 0.842 141 P CB 0.548 32.241 31.700 -0.012 0.000 1.513 142 G N 1.581 110.332 108.800 -0.082 0.000 2.459 142 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 142 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 142 G C 1.528 176.419 174.900 -0.014 0.000 1.183 142 G CA 1.320 46.382 45.100 -0.064 0.000 0.776 142 G HN 0.279 nan 8.290 nan 0.000 0.552 143 V N -1.292 118.602 119.914 -0.034 0.000 2.490 143 V HA -0.204 3.916 4.120 0.000 0.000 0.250 143 V C 2.474 178.583 176.094 0.024 0.000 1.061 143 V CA 2.252 64.569 62.300 0.029 0.000 1.064 143 V CB -0.855 30.988 31.823 0.033 0.000 0.670 143 V HN 0.459 nan 8.190 nan 0.000 0.461 144 Q N 1.072 120.874 119.800 0.004 0.000 2.119 144 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 144 Q C 1.707 177.715 176.000 0.015 0.000 0.972 144 Q CA 1.578 57.383 55.803 0.004 0.000 0.847 144 Q CB -0.322 28.411 28.738 -0.008 0.000 0.903 144 Q HN 0.682 nan 8.270 nan 0.000 0.433 145 N N -0.322 118.391 118.700 0.022 0.000 2.449 145 N HA 0.038 4.778 4.740 0.000 0.000 0.191 145 N C 0.587 176.121 175.510 0.040 0.000 1.161 145 N CA 0.951 54.020 53.050 0.032 0.000 0.863 145 N CB 0.871 39.382 38.487 0.041 0.000 0.980 145 N HN 0.393 nan 8.380 nan 0.000 0.458 146 G N -0.644 108.181 108.800 0.042 0.000 2.149 146 G HA2 -0.175 3.785 3.960 0.000 0.000 0.235 146 G HA3 -0.175 3.785 3.960 0.000 0.000 0.235 146 G C 0.418 175.359 174.900 0.068 0.000 1.018 146 G CA 0.282 45.412 45.100 0.050 0.000 0.728 146 G HN 0.682 nan 8.290 nan 0.000 0.508 147 G N -1.435 107.416 108.800 0.085 0.000 3.291 147 G HA2 0.899 4.859 3.960 0.000 0.000 0.173 147 G HA3 0.899 4.859 3.960 0.000 0.000 0.173 147 G C -0.767 174.258 174.900 0.208 0.000 1.099 147 G CA -0.279 44.891 45.100 0.117 0.000 0.794 147 G HN 0.986 nan 8.290 nan 0.000 0.651 151 T N 1.200 115.739 114.554 -0.025 0.000 2.821 151 T HA 0.014 4.364 4.350 0.000 0.000 0.267 151 T C -1.018 173.687 174.700 0.008 0.000 1.046 151 T CA 1.318 63.405 62.100 -0.023 0.000 1.139 151 T CB -1.550 67.287 68.868 -0.053 0.000 0.871 151 T HN 0.260 nan 8.240 nan 0.000 0.454 152 P HA 0.218 nan 4.420 nan 0.000 0.219 152 P C 1.758 179.064 177.300 0.010 0.000 1.150 152 P CA 1.109 64.217 63.100 0.012 0.000 0.814 152 P CB -0.320 31.385 31.700 0.008 0.000 0.787 153 A N -0.513 122.314 122.820 0.011 0.000 1.972 153 A HA -0.141 4.179 4.320 0.000 0.000 0.219 153 A C 2.225 179.827 177.584 0.030 0.000 1.169 153 A CA 1.486 53.537 52.037 0.023 0.000 0.635 153 A CB -1.697 17.344 19.000 0.069 0.000 0.810 153 A HN -0.007 nan 8.150 nan 0.000 0.446 154 V N -0.082 119.849 119.914 0.028 0.000 2.252 154 V HA -0.312 3.809 4.120 0.000 0.000 0.249 154 V C 3.044 179.141 176.094 0.005 0.000 1.056 154 V CA 2.243 64.553 62.300 0.017 0.000 1.022 154 V CB -1.305 30.522 31.823 0.008 0.000 0.641 154 V HN 0.610 nan 8.190 nan 0.000 0.445 155 A N -0.621 122.200 122.820 0.001 0.000 1.929 155 A HA -0.098 4.222 4.320 0.000 0.000 0.216 155 A C 2.319 179.899 177.584 -0.007 0.000 1.176 155 A CA 1.702 53.736 52.037 -0.004 0.000 0.628 155 A CB -0.549 18.450 19.000 -0.002 0.000 0.816 155 A HN 0.350 nan 8.150 nan 0.000 0.444 156 V N 1.015 120.928 119.914 -0.002 0.000 2.515 156 V HA -0.191 3.930 4.120 0.000 0.000 0.250 156 V C 2.837 178.921 176.094 -0.016 0.000 1.058 156 V CA 2.130 64.425 62.300 -0.009 0.000 1.064 156 V CB -0.711 31.114 31.823 0.004 0.000 0.675 156 V HN 0.797 nan 8.190 nan 0.000 0.461 157 S N 0.093 115.791 115.700 -0.004 0.000 2.481 157 S HA -0.078 4.393 4.470 0.000 0.000 0.231 157 S C 1.831 176.423 174.600 -0.013 0.000 0.996 157 S CA 0.442 58.641 58.200 -0.002 0.000 0.942 157 S CB -0.192 63.017 63.200 0.015 0.000 0.768 157 S HN 0.462 nan 8.310 nan 0.000 0.520 158 R N 0.454 120.944 120.500 -0.017 0.000 2.300 158 R HA 0.388 4.728 4.340 0.000 0.000 0.199 158 R C 1.572 177.850 176.300 -0.037 0.000 0.920 158 R CA 0.302 56.391 56.100 -0.020 0.000 1.046 158 R CB -0.752 29.543 30.300 -0.010 0.000 0.984 158 R HN 0.459 nan 8.270 nan 0.000 0.493 159 V N 1.007 120.891 119.914 -0.050 0.000 2.922 159 V HA 0.214 4.334 4.120 0.000 0.000 0.242 159 V C 1.208 177.242 176.094 -0.101 0.000 1.094 159 V CA 0.635 62.889 62.300 -0.077 0.000 1.106 159 V CB 0.122 31.895 31.823 -0.084 0.000 0.799 159 V HN 0.121 nan 8.190 nan 0.000 0.474 160 I N -2.182 118.333 120.570 -0.092 0.000 3.067 160 I HA 0.865 5.036 4.170 0.000 0.000 0.312 160 I C 0.523 176.589 176.117 -0.086 0.000 1.073 160 I CA -0.902 60.326 61.300 -0.120 0.000 1.016 160 I CB 1.430 39.340 38.000 -0.150 0.000 1.227 160 I HN 0.072 nan 8.210 nan 0.000 0.456 161 G N 1.200 109.939 108.800 -0.103 0.000 2.594 161 G HA2 0.149 4.110 3.960 0.000 0.000 0.243 161 G HA3 0.149 4.110 3.960 0.000 0.000 0.243 161 G C 0.524 175.405 174.900 -0.031 0.000 1.229 161 G CA -0.404 44.656 45.100 -0.066 0.000 0.843 161 G HN 0.927 nan 8.290 nan 0.000 0.578 162 R N 0.095 120.587 120.500 -0.013 0.000 2.112 162 R HA -0.132 4.208 4.340 0.000 0.000 0.242 162 R C 2.657 178.972 176.300 0.025 0.000 1.137 162 R CA 1.702 57.807 56.100 0.009 0.000 0.944 162 R CB -0.174 30.132 30.300 0.010 0.000 0.857 162 R HN 0.583 nan 8.270 nan 0.000 0.435 163 R N -0.461 120.053 120.500 0.024 0.000 2.120 163 R HA -0.090 4.251 4.340 0.000 0.000 0.234 163 R C 2.183 178.530 176.300 0.078 0.000 1.123 163 R CA 1.155 57.283 56.100 0.048 0.000 0.975 163 R CB -0.221 30.105 30.300 0.044 0.000 0.866 163 R HN 0.310 nan 8.270 nan 0.000 0.446 164 A N 0.745 123.605 122.820 0.067 0.000 1.872 164 A HA -0.077 4.244 4.320 0.000 0.000 0.214 164 A C 2.356 180.011 177.584 0.119 0.000 1.187 164 A CA 1.191 53.318 52.037 0.150 0.000 0.614 164 A CB -0.404 18.600 19.000 0.007 0.000 0.826 164 A HN 0.103 nan 8.150 nan 0.000 0.442 165 V N -0.290 119.658 119.914 0.056 0.000 2.343 165 V HA -0.209 3.911 4.120 0.000 0.000 0.247 165 V C 2.579 178.697 176.094 0.040 0.000 1.051 165 V CA 2.390 64.712 62.300 0.036 0.000 1.036 165 V CB -1.766 30.076 31.823 0.031 0.000 0.654 165 V HN 0.530 nan 8.190 nan 0.000 0.451 166 T N -0.723 113.868 114.554 0.062 0.000 2.708 166 T HA -0.154 4.196 4.350 0.000 0.000 0.266 166 T C 1.032 175.775 174.700 0.072 0.000 1.037 166 T CA 1.260 63.410 62.100 0.083 0.000 1.146 166 T CB -0.081 68.836 68.868 0.081 0.000 0.865 166 T HN 0.661 nan 8.240 nan 0.000 0.435 170 L N 1.052 122.259 121.223 -0.026 0.000 2.095 170 L HA -0.034 4.307 4.340 0.000 0.000 0.204 170 L C 2.871 179.761 176.870 0.034 0.000 1.080 170 L CA 2.127 57.010 54.840 0.072 0.000 0.759 170 L CB -0.408 41.723 42.059 0.120 0.000 0.914 170 L HN 0.706 nan 8.230 nan 0.000 0.439 171 T N -3.925 110.643 114.554 0.023 0.000 2.976 171 T HA 0.104 4.455 4.350 0.000 0.000 0.257 171 T C 1.600 176.288 174.700 -0.021 0.000 1.051 171 T CA 0.708 62.812 62.100 0.008 0.000 1.141 171 T CB 0.166 69.043 68.868 0.015 0.000 0.881 171 T HN 0.426 nan 8.240 nan 0.000 0.461 172 G N 1.726 110.513 108.800 -0.023 0.000 2.162 172 G HA2 -0.056 3.904 3.960 0.000 0.000 0.260 172 G HA3 -0.056 3.904 3.960 0.000 0.000 0.260 172 G C 0.356 175.220 174.900 -0.060 0.000 0.976 172 G CA 0.173 45.249 45.100 -0.041 0.000 0.655 172 G HN 1.200 nan 8.290 nan 0.000 0.533 173 A N 0.080 122.834 122.820 -0.111 0.000 2.386 173 A HA 0.657 4.977 4.320 0.000 0.000 0.246 173 A C 1.037 178.377 177.584 -0.406 0.000 1.089 173 A CA 1.159 53.002 52.037 -0.323 0.000 0.790 173 A CB 0.173 18.841 19.000 -0.552 0.000 1.042 173 A HN 1.757 nan 8.150 nan 0.000 0.497 174 T N -0.356 113.937 114.554 -0.434 0.000 2.744 174 T HA 0.578 4.928 4.350 0.000 0.000 0.291 174 T C -0.787 173.628 174.700 -0.475 0.000 0.957 174 T CA -0.156 61.768 62.100 -0.292 0.000 1.002 174 T CB 0.072 68.841 68.868 -0.165 0.000 0.919 174 T HN 0.342 nan 8.240 nan 0.000 0.468 175 Y N 2.125 122.354 120.300 -0.118 0.000 2.360 175 Y HA 0.426 4.976 4.550 0.000 0.000 0.337 175 Y C 0.798 176.781 175.900 0.140 0.000 1.039 175 Y CA -1.205 56.824 58.100 -0.119 0.000 1.109 175 Y CB 1.169 39.405 38.460 -0.373 0.000 1.201 175 Y HN 0.816 nan 8.280 nan 0.000 0.458 176 D N 0.770 121.339 120.400 0.282 0.000 2.414 176 D HA 0.317 4.958 4.640 0.000 0.000 0.259 176 D C 1.101 177.689 176.300 0.480 0.000 1.269 176 D CA -0.098 54.075 54.000 0.287 0.000 1.028 176 D CB 0.566 41.466 40.800 0.167 0.000 1.093 176 D HN 0.525 nan 8.370 nan 0.000 0.545 177 A N -0.234 122.817 122.820 0.385 0.000 1.902 177 A HA -0.193 4.128 4.320 0.000 0.000 0.217 177 A C 1.743 179.471 177.584 0.240 0.000 1.181 177 A CA 1.702 53.980 52.037 0.401 0.000 0.623 177 A CB -0.855 18.303 19.000 0.263 0.000 0.818 177 A HN 0.612 nan 8.150 nan 0.000 0.443 178 D N -1.501 119.020 120.400 0.202 0.000 2.117 178 D HA -0.184 4.456 4.640 0.000 0.000 0.197 178 D C 1.596 177.983 176.300 0.145 0.000 0.987 178 D CA 1.254 55.338 54.000 0.139 0.000 0.829 178 D CB -0.411 40.465 40.800 0.127 0.000 0.961 178 D HN 0.754 nan 8.370 nan 0.000 0.460 179 W N 1.847 123.187 121.300 0.066 0.000 2.358 179 W HA -0.094 4.567 4.660 0.000 0.000 0.303 179 W C 2.424 178.912 176.519 -0.052 0.000 1.208 179 W CA 2.133 59.504 57.345 0.044 0.000 1.274 179 W CB -0.206 29.343 29.460 0.148 0.000 1.138 179 W HN -0.044 nan 8.180 nan 0.000 0.515 180 A N -0.116 122.793 122.820 0.148 0.000 1.972 180 A HA -0.190 4.130 4.320 0.000 0.000 0.219 180 A C 1.887 179.292 177.584 -0.299 0.000 1.169 180 A CA 1.756 53.672 52.037 -0.201 0.000 0.635 180 A CB -1.006 17.659 19.000 -0.558 0.000 0.810 180 A HN 0.403 nan 8.150 nan 0.000 0.446 181 L N -0.642 120.471 121.223 -0.183 0.000 2.072 181 L HA 0.088 4.428 4.340 0.000 0.000 0.205 181 L C 2.601 179.345 176.870 -0.210 0.000 1.079 181 L CA 1.972 56.712 54.840 -0.167 0.000 0.752 181 L CB -0.612 41.399 42.059 -0.082 0.000 0.906 181 L HN 0.298 nan 8.230 nan 0.000 0.436 182 A N -0.763 121.905 122.820 -0.252 0.000 1.968 182 A HA 0.078 4.398 4.320 0.000 0.000 0.217 182 A C 2.333 179.671 177.584 -0.410 0.000 1.169 182 A CA 1.267 53.129 52.037 -0.292 0.000 0.638 182 A CB -0.843 17.989 19.000 -0.280 0.000 0.812 182 A HN 0.502 nan 8.150 nan 0.000 0.446 183 A N -1.937 120.518 122.820 -0.608 0.000 2.067 183 A HA 0.392 4.712 4.320 0.000 0.000 0.217 183 A C 1.857 179.202 177.584 -0.399 0.000 1.156 183 A CA 1.444 53.086 52.037 -0.658 0.000 0.683 183 A CB -0.624 17.710 19.000 -1.110 0.000 0.808 183 A HN 1.810 nan 8.150 nan 0.000 0.455 184 G N -1.885 106.715 108.800 -0.333 0.000 2.163 184 G HA2 -0.196 3.764 3.960 0.000 0.000 0.213 184 G HA3 -0.196 3.764 3.960 0.000 0.000 0.213 184 G C 0.698 175.448 174.900 -0.249 0.000 0.991 184 G CA 0.464 45.417 45.100 -0.245 0.000 0.653 184 G HN 0.634 nan 8.290 nan 0.000 0.518 185 L N 1.044 122.081 121.223 -0.310 0.000 2.056 185 L HA 0.403 4.743 4.340 0.000 0.000 0.207 185 L C 1.588 178.251 176.870 -0.345 0.000 1.078 185 L CA 2.254 56.898 54.840 -0.327 0.000 0.749 185 L CB -0.168 41.644 42.059 -0.413 0.000 0.901 185 L HN 0.646 nan 8.230 nan 0.000 0.433 186 I N -5.109 115.248 120.570 -0.356 0.000 2.846 186 I HA 0.364 4.535 4.170 0.000 0.000 0.307 186 I C 0.676 176.634 176.117 -0.265 0.000 1.053 186 I CA -0.790 60.318 61.300 -0.319 0.000 1.050 186 I CB 1.360 39.189 38.000 -0.286 0.000 1.239 186 I HN -0.124 nan 8.210 nan 0.000 0.439 187 N N 2.107 120.612 118.700 -0.325 0.000 2.173 187 N HA 0.091 4.832 4.740 0.000 0.000 0.184 187 N C 0.122 175.593 175.510 -0.065 0.000 1.025 187 N CA 0.989 53.902 53.050 -0.230 0.000 0.852 187 N CB 0.181 38.461 38.487 -0.344 0.000 0.998 187 N HN 0.565 nan 8.380 nan 0.000 0.427 188 R N -0.069 120.441 120.500 0.016 0.000 2.740 188 R HA 0.504 4.844 4.340 0.000 0.000 0.273 188 R C -1.056 175.289 176.300 0.075 0.000 0.998 188 R CA -0.562 55.597 56.100 0.100 0.000 0.900 188 R CB 2.283 32.691 30.300 0.180 0.000 1.223 188 R HN -0.056 nan 8.270 nan 0.000 0.466 189 I N 3.525 124.108 120.570 0.022 0.000 2.336 189 I HA 0.359 4.529 4.170 0.000 0.000 0.292 189 I C -0.717 175.386 176.117 -0.023 0.000 0.991 189 I CA -0.583 60.730 61.300 0.022 0.000 1.227 189 I CB 1.209 39.226 38.000 0.028 0.000 1.366 189 I HN 0.263 nan 8.210 nan 0.000 0.466 190 L N 7.761 128.965 121.223 -0.032 0.000 2.354 190 L HA 0.584 4.924 4.340 0.000 0.000 0.264 190 L C -2.430 174.424 176.870 -0.026 0.000 1.008 190 L CA -1.608 53.185 54.840 -0.078 0.000 0.819 190 L CB 1.997 43.949 42.059 -0.178 0.000 1.339 190 L HN 0.303 nan 8.230 nan 0.000 0.420 191 P HA 0.030 nan 4.420 nan 0.000 0.270 191 P C 0.354 177.658 177.300 0.008 0.000 1.223 191 P CA -0.223 62.876 63.100 -0.001 0.000 0.785 191 P CB 0.647 32.346 31.700 -0.001 0.000 0.923 192 E N 1.684 121.895 120.200 0.018 0.000 2.086 192 E HA -0.256 4.094 4.350 0.000 0.000 0.200 192 E C 1.584 178.200 176.600 0.026 0.000 1.012 192 E CA 2.160 58.576 56.400 0.026 0.000 0.812 192 E CB -0.403 29.313 29.700 0.028 0.000 0.743 192 E HN 0.481 nan 8.360 nan 0.000 0.453 193 A N -0.426 122.406 122.820 0.020 0.000 2.251 193 A HA 0.272 4.592 4.320 0.000 0.000 0.209 193 A C 1.855 179.449 177.584 0.016 0.000 1.187 193 A CA 1.032 53.081 52.037 0.020 0.000 0.823 193 A CB 0.119 19.130 19.000 0.017 0.000 0.846 193 A HN 0.241 nan 8.150 nan 0.000 0.486 194 A N -1.083 121.744 122.820 0.012 0.000 2.167 194 A HA 0.351 4.671 4.320 0.000 0.000 0.208 194 A C 1.729 179.322 177.584 0.015 0.000 1.198 194 A CA 0.600 52.644 52.037 0.012 0.000 0.863 194 A CB -0.335 18.667 19.000 0.003 0.000 0.904 194 A HN 0.428 nan 8.150 nan 0.000 0.484 195 L N 0.636 121.864 121.223 0.008 0.000 1.978 195 L HA -0.211 4.129 4.340 0.000 0.000 0.218 195 L C 2.634 179.513 176.870 0.016 0.000 1.075 195 L CA 2.605 57.452 54.840 0.010 0.000 0.767 195 L CB -0.793 41.280 42.059 0.024 0.000 0.890 195 L HN 0.361 nan 8.230 nan 0.000 0.434 196 A N -2.024 120.797 122.820 0.001 0.000 1.940 196 A HA -0.218 4.102 4.320 0.000 0.000 0.219 196 A C 2.216 179.788 177.584 -0.019 0.000 1.176 196 A CA 2.367 54.388 52.037 -0.027 0.000 0.631 196 A CB -1.194 17.792 19.000 -0.023 0.000 0.814 196 A HN 0.583 nan 8.150 nan 0.000 0.446 197 T N -1.641 112.913 114.554 -0.000 0.000 2.821 197 T HA -0.107 4.244 4.350 0.000 0.000 0.267 197 T C 1.820 176.508 174.700 -0.020 0.000 1.046 197 T CA 1.639 63.734 62.100 -0.008 0.000 1.139 197 T CB -0.409 68.460 68.868 0.001 0.000 0.871 197 T HN 0.760 nan 8.240 nan 0.000 0.454 198 H N 0.932 119.936 119.070 -0.110 0.000 2.321 198 H HA -0.032 4.524 4.556 0.000 0.000 0.300 198 H C 2.078 177.270 175.328 -0.226 0.000 1.087 198 H CA 1.560 57.502 56.048 -0.178 0.000 1.319 198 H CB -0.444 29.183 29.762 -0.225 0.000 1.379 198 H HN 0.096 nan 8.280 nan 0.000 0.501 199 V N 0.573 120.438 119.914 -0.082 0.000 2.295 199 V HA -0.257 3.863 4.120 0.000 0.000 0.246 199 V C 2.707 178.749 176.094 -0.087 0.000 1.049 199 V CA 1.673 63.915 62.300 -0.096 0.000 1.024 199 V CB -1.224 30.600 31.823 0.002 0.000 0.648 199 V HN 0.681 nan 8.190 nan 0.000 0.447 200 A N -0.052 122.727 122.820 -0.069 0.000 1.933 200 A HA -0.252 4.069 4.320 0.000 0.000 0.218 200 A C 1.948 179.487 177.584 -0.074 0.000 1.175 200 A CA 2.148 54.152 52.037 -0.054 0.000 0.628 200 A CB -0.593 18.383 19.000 -0.040 0.000 0.814 200 A HN 0.546 nan 8.150 nan 0.000 0.444 201 D N -0.731 119.599 120.400 -0.116 0.000 2.183 201 D HA -0.039 4.601 4.640 0.000 0.000 0.203 201 D C 1.839 178.038 176.300 -0.168 0.000 0.969 201 D CA 0.731 54.650 54.000 -0.136 0.000 0.842 201 D CB -0.205 40.497 40.800 -0.163 0.000 0.957 201 D HN 0.410 nan 8.370 nan 0.000 0.484 202 L N 0.222 121.303 121.223 -0.238 0.000 2.095 202 L HA 0.004 4.345 4.340 0.000 0.000 0.204 202 L C 2.094 178.908 176.870 -0.092 0.000 1.080 202 L CA 1.075 55.783 54.840 -0.221 0.000 0.759 202 L CB -0.112 41.742 42.059 -0.342 0.000 0.914 202 L HN -0.042 nan 8.230 nan 0.000 0.439 203 A N -0.679 122.106 122.820 -0.059 0.000 1.968 203 A HA -0.025 4.295 4.320 0.000 0.000 0.217 203 A C 2.227 179.810 177.584 -0.002 0.000 1.169 203 A CA 1.256 53.290 52.037 -0.005 0.000 0.638 203 A CB -1.153 17.855 19.000 0.013 0.000 0.812 203 A HN 0.503 nan 8.150 nan 0.000 0.446 204 G N -0.526 108.260 108.800 -0.024 0.000 2.403 204 G HA2 0.094 4.054 3.960 0.000 0.000 0.216 204 G HA3 0.094 4.054 3.960 0.000 0.000 0.216 204 G C 1.685 176.579 174.900 -0.010 0.000 1.154 204 G CA 1.115 46.207 45.100 -0.013 0.000 0.784 204 G HN 0.709 nan 8.290 nan 0.000 0.538 205 A N 0.289 123.089 122.820 -0.033 0.000 1.969 205 A HA 0.186 4.506 4.320 0.000 0.000 0.218 205 A C 2.358 179.931 177.584 -0.018 0.000 1.169 205 A CA 0.972 52.989 52.037 -0.033 0.000 0.635 205 A CB -0.316 18.649 19.000 -0.058 0.000 0.810 205 A HN 0.348 nan 8.150 nan 0.000 0.445 206 L N -1.036 120.182 121.223 -0.009 0.000 2.156 206 L HA -0.087 4.254 4.340 0.000 0.000 0.208 206 L C 2.895 179.779 176.870 0.023 0.000 1.095 206 L CA 0.914 55.755 54.840 0.002 0.000 0.770 206 L CB -0.222 41.845 42.059 0.014 0.000 0.914 206 L HN 0.414 nan 8.230 nan 0.000 0.439 207 A N -0.643 122.214 122.820 0.062 0.000 2.066 207 A HA 0.049 4.369 4.320 0.000 0.000 0.218 207 A C 2.101 179.790 177.584 0.175 0.000 1.157 207 A CA 1.170 53.306 52.037 0.166 0.000 0.670 207 A CB -0.410 18.682 19.000 0.154 0.000 0.804 207 A HN 0.358 nan 8.150 nan 0.000 0.453 208 A N -0.656 122.206 122.820 0.070 0.000 2.337 208 A HA 0.278 4.598 4.320 0.000 0.000 0.227 208 A C 0.991 178.572 177.584 -0.005 0.000 1.259 208 A CA -0.337 51.725 52.037 0.042 0.000 0.870 208 A CB -0.061 18.951 19.000 0.020 0.000 0.927 208 A HN 0.290 nan 8.150 nan 0.000 0.497 209 R N -0.000 120.481 120.500 -0.031 0.000 2.553 209 R HA 0.192 4.533 4.340 0.000 0.000 0.263 209 R C -0.490 175.748 176.300 -0.103 0.000 1.066 209 R CA -0.871 55.190 56.100 -0.066 0.000 1.135 209 R CB 0.004 30.262 30.300 -0.071 0.000 1.148 209 R HN 0.258 nan 8.270 nan 0.000 0.558 210 N N 2.002 120.637 118.700 -0.109 0.000 2.427 210 N HA -0.060 4.680 4.740 0.000 0.000 0.269 210 N C 0.778 176.196 175.510 -0.154 0.000 1.235 210 N CA 0.315 53.291 53.050 -0.123 0.000 0.934 210 N CB 0.706 39.125 38.487 -0.114 0.000 1.121 210 N HN 0.247 nan 8.380 nan 0.000 0.480 211 Q N 3.011 122.693 119.800 -0.196 0.000 2.084 211 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 211 Q C 1.611 177.526 176.000 -0.141 0.000 0.978 211 Q CA 1.641 57.311 55.803 -0.221 0.000 0.844 211 Q CB -0.616 27.898 28.738 -0.372 0.000 0.898 211 Q HN 0.759 nan 8.270 nan 0.000 0.426 212 A N 1.486 124.243 122.820 -0.106 0.000 1.908 212 A HA -0.127 4.193 4.320 0.000 0.000 0.218 212 A C -0.350 177.207 177.584 -0.046 0.000 1.181 212 A CA 1.367 53.371 52.037 -0.055 0.000 0.627 212 A CB -1.446 17.537 19.000 -0.028 0.000 0.818 212 A HN 0.291 nan 8.150 nan 0.000 0.445 213 P HA 0.000 nan 4.420 nan 0.000 0.227 213 P C 1.544 178.690 177.300 -0.257 0.000 1.161 213 P CA 0.320 63.263 63.100 -0.262 0.000 0.788 213 P CB 0.032 31.461 31.700 -0.451 0.000 0.822 214 L N -0.758 120.365 121.223 -0.166 0.000 2.027 214 L HA -0.147 4.193 4.340 0.000 0.000 0.206 214 L C 2.420 179.254 176.870 -0.060 0.000 1.074 214 L CA 1.708 56.479 54.840 -0.116 0.000 0.745 214 L CB -0.138 41.858 42.059 -0.104 0.000 0.898 214 L HN -0.096 nan 8.230 nan 0.000 0.433 215 R N -0.916 119.557 120.500 -0.045 0.000 2.062 215 R HA -0.140 4.200 4.340 0.000 0.000 0.229 215 R C 2.383 178.690 176.300 0.012 0.000 1.128 215 R CA 1.071 57.163 56.100 -0.014 0.000 0.960 215 R CB -0.350 29.942 30.300 -0.013 0.000 0.855 215 R HN 0.239 nan 8.270 nan 0.000 0.432 216 R N 0.371 120.896 120.500 0.041 0.000 2.127 216 R HA -0.113 4.228 4.340 0.000 0.000 0.238 216 R C 2.153 178.531 176.300 0.129 0.000 1.134 216 R CA 1.572 57.731 56.100 0.097 0.000 0.975 216 R CB -0.328 30.077 30.300 0.175 0.000 0.865 216 R HN 0.352 nan 8.270 nan 0.000 0.447 217 G N 0.572 109.447 108.800 0.124 0.000 2.394 217 G HA2 -0.202 3.759 3.960 0.000 0.000 0.215 217 G HA3 -0.202 3.759 3.960 0.000 0.000 0.215 217 G C 1.414 176.342 174.900 0.047 0.000 1.165 217 G CA 0.065 45.243 45.100 0.130 0.000 0.784 217 G HN 0.220 nan 8.290 nan 0.000 0.535 218 L N -0.001 121.225 121.223 0.005 0.000 2.056 218 L HA 0.005 4.346 4.340 0.000 0.000 0.207 218 L C 2.819 179.655 176.870 -0.055 0.000 1.078 218 L CA 1.458 56.282 54.840 -0.026 0.000 0.749 218 L CB -0.222 41.826 42.059 -0.018 0.000 0.901 218 L HN 0.383 nan 8.230 nan 0.000 0.433 219 E N -0.738 119.439 120.200 -0.039 0.000 2.085 219 E HA -0.231 4.119 4.350 0.000 0.000 0.194 219 E C 1.810 178.353 176.600 -0.094 0.000 0.994 219 E CA 1.980 58.340 56.400 -0.067 0.000 0.801 219 E CB 0.124 29.806 29.700 -0.029 0.000 0.743 219 E HN 0.429 nan 8.360 nan 0.000 0.453 220 T N 1.338 115.867 114.554 -0.042 0.000 2.857 220 T HA -0.123 4.227 4.350 0.000 0.000 0.266 220 T C 1.750 176.367 174.700 -0.137 0.000 1.048 220 T CA 0.895 62.980 62.100 -0.025 0.000 1.139 220 T CB -0.187 68.720 68.868 0.065 0.000 0.874 220 T HN 0.123 nan 8.240 nan 0.000 0.455 221 L N 1.947 123.050 121.223 -0.199 0.000 2.093 221 L HA 0.040 4.381 4.340 0.000 0.000 0.208 221 L C 1.759 178.316 176.870 -0.521 0.000 1.085 221 L CA 1.655 56.206 54.840 -0.481 0.000 0.755 221 L CB -0.723 41.215 42.059 -0.200 0.000 0.904 221 L HN 0.063 nan 8.230 nan 0.000 0.435 222 N N -0.377 118.143 118.700 -0.302 0.000 2.409 222 N HA -0.067 4.674 4.740 0.000 0.000 0.179 222 N C 1.871 177.211 175.510 -0.285 0.000 1.032 222 N CA 0.824 53.715 53.050 -0.264 0.000 0.898 222 N CB -0.085 38.252 38.487 -0.250 0.000 0.971 222 N HN 0.438 nan 8.380 nan 0.000 0.441 223 R N 0.031 120.371 120.500 -0.266 0.000 2.057 223 R HA -0.042 4.298 4.340 0.000 0.000 0.224 223 R C 2.015 178.259 176.300 -0.093 0.000 1.136 223 R CA 1.075 57.073 56.100 -0.170 0.000 0.968 223 R CB -0.412 29.822 30.300 -0.110 0.000 0.863 223 R HN 0.444 nan 8.270 nan 0.000 0.433 224 H N 0.156 119.182 119.070 -0.075 0.000 2.521 224 H HA -0.005 4.551 4.556 0.000 0.000 0.286 224 H C 1.612 176.895 175.328 -0.075 0.000 1.034 224 H CA 0.978 56.979 56.048 -0.079 0.000 1.278 224 H CB -0.473 29.227 29.762 -0.102 0.000 1.386 224 H HN 0.121 nan 8.280 nan 0.000 0.567 225 L N 0.177 121.355 121.223 -0.074 0.000 2.465 225 L HA -0.019 4.321 4.340 0.000 0.000 0.224 225 L C 1.130 178.004 176.870 0.006 0.000 1.145 225 L CA 1.139 55.972 54.840 -0.011 0.000 0.834 225 L CB -0.066 41.930 42.059 -0.105 0.000 0.944 225 L HN 0.451 nan 8.230 nan 0.000 0.451 226 E N -0.828 119.374 120.200 0.003 0.000 2.548 226 E HA 0.249 4.599 4.350 0.000 0.000 0.206 226 E C -0.196 176.414 176.600 0.018 0.000 1.005 226 E CA -0.122 56.285 56.400 0.012 0.000 0.951 226 E CB 0.719 30.429 29.700 0.016 0.000 1.035 226 E HN 0.343 nan 8.360 nan 0.000 0.470 227 L N 1.073 122.311 121.223 0.026 0.000 2.319 227 L HA 0.512 4.852 4.340 0.000 0.000 0.267 227 L C -2.327 174.548 176.870 0.009 0.000 1.011 227 L CA -2.331 52.521 54.840 0.020 0.000 0.818 227 L CB 1.316 43.390 42.059 0.025 0.000 1.316 227 L HN -0.196 nan 8.230 nan 0.000 0.432 228 P HA 0.119 nan 4.420 nan 0.000 0.274 228 P C 0.825 178.115 177.300 -0.016 0.000 1.237 228 P CA -0.568 62.531 63.100 -0.001 0.000 0.793 228 P CB 0.793 32.497 31.700 0.007 0.000 0.977 229 L N 0.917 122.128 121.223 -0.019 0.000 2.051 229 L HA -0.259 4.081 4.340 0.000 0.000 0.214 229 L C 2.058 178.946 176.870 0.029 0.000 1.076 229 L CA 2.196 57.013 54.840 -0.038 0.000 0.758 229 L CB -0.404 41.666 42.059 0.019 0.000 0.890 229 L HN 0.584 nan 8.230 nan 0.000 0.433 230 E N -0.895 119.344 120.200 0.066 0.000 2.077 230 E HA -0.241 4.109 4.350 0.000 0.000 0.193 230 E C 2.148 178.790 176.600 0.070 0.000 0.989 230 E CA 1.103 57.559 56.400 0.093 0.000 0.800 230 E CB 0.127 29.860 29.700 0.055 0.000 0.746 230 E HN 0.432 nan 8.360 nan 0.000 0.452 231 Q N -0.449 119.369 119.800 0.029 0.000 2.245 231 Q HA -0.014 4.326 4.340 0.000 0.000 0.201 231 Q C 2.063 178.064 176.000 0.001 0.000 0.955 231 Q CA 1.040 56.855 55.803 0.019 0.000 0.870 231 Q CB 0.090 28.836 28.738 0.014 0.000 0.945 231 Q HN 0.380 nan 8.270 nan 0.000 0.461 232 A N -0.131 122.657 122.820 -0.053 0.000 1.930 232 A HA -0.158 4.162 4.320 0.000 0.000 0.217 232 A C 1.633 179.090 177.584 -0.212 0.000 1.175 232 A CA 0.988 52.927 52.037 -0.163 0.000 0.627 232 A CB -0.567 18.231 19.000 -0.338 0.000 0.815 232 A HN 0.265 nan 8.150 nan 0.000 0.443 233 Y N -0.297 119.947 120.300 -0.093 0.000 2.395 233 Y HA 0.108 4.658 4.550 0.000 0.000 0.293 233 Y C 2.779 178.646 175.900 -0.056 0.000 1.123 233 Y CA 0.259 58.308 58.100 -0.086 0.000 1.227 233 Y CB -0.459 37.956 38.460 -0.075 0.000 1.012 233 Y HN 0.325 nan 8.280 nan 0.000 0.552 234 A N -0.687 122.200 122.820 0.110 0.000 1.969 234 A HA -0.117 4.204 4.320 0.000 0.000 0.218 234 A C 2.140 179.745 177.584 0.035 0.000 1.169 234 A CA 1.474 53.545 52.037 0.058 0.000 0.635 234 A CB -0.776 18.248 19.000 0.040 0.000 0.810 234 A HN 0.433 nan 8.150 nan 0.000 0.445 235 L N -1.115 120.125 121.223 0.028 0.000 2.168 235 L HA 0.238 4.578 4.340 0.000 0.000 0.203 235 L C 2.579 179.462 176.870 0.020 0.000 1.078 235 L CA 1.690 56.543 54.840 0.021 0.000 0.780 235 L CB -0.399 41.677 42.059 0.027 0.000 0.939 235 L HN 0.254 nan 8.230 nan 0.000 0.451 236 A N -1.350 121.483 122.820 0.021 0.000 1.968 236 A HA -0.106 4.215 4.320 0.000 0.000 0.217 236 A C 2.180 179.777 177.584 0.022 0.000 1.169 236 A CA 1.841 53.892 52.037 0.024 0.000 0.638 236 A CB -1.061 17.928 19.000 -0.019 0.000 0.812 236 A HN 0.472 nan 8.150 nan 0.000 0.446 237 T N 0.968 115.550 114.554 0.047 0.000 2.684 237 T HA -0.093 4.257 4.350 0.000 0.000 0.267 237 T C -0.127 174.560 174.700 -0.021 0.000 1.036 237 T CA 1.974 64.090 62.100 0.026 0.000 1.148 237 T CB -1.175 67.711 68.868 0.030 0.000 0.863 237 T HN 0.436 nan 8.240 nan 0.000 0.436 238 P HA 0.124 nan 4.420 nan 0.000 0.222 238 P C 0.644 177.896 177.300 -0.080 0.000 1.153 238 P CA 0.288 63.364 63.100 -0.040 0.000 0.798 238 P CB -0.037 31.648 31.700 -0.025 0.000 0.796 242 E N 0.200 120.395 120.200 -0.007 0.000 2.110 242 E HA -0.219 4.131 4.350 0.000 0.000 0.193 242 E C 1.987 178.668 176.600 0.135 0.000 0.988 242 E CA 1.597 58.012 56.400 0.026 0.000 0.804 242 E CB -0.031 29.652 29.700 -0.029 0.000 0.745 242 E HN 0.686 nan 8.360 nan 0.000 0.458 243 H N -0.660 118.484 119.070 0.124 0.000 2.353 243 H HA -0.041 4.515 4.556 0.000 0.000 0.300 243 H C 0.775 176.119 175.328 0.026 0.000 1.090 243 H CA 0.702 56.794 56.048 0.074 0.000 1.327 243 H CB -0.470 29.354 29.762 0.104 0.000 1.383 243 H HN 0.039 nan 8.280 nan 0.000 0.508 247 P HA 0.476 nan 4.420 nan 0.000 0.263 247 P C -0.302 176.981 177.300 -0.028 0.000 1.601 247 P CA 0.175 63.268 63.100 -0.012 0.000 1.161 247 P CB 0.535 32.231 31.700 -0.007 0.000 1.730 248 G N 0.000 108.775 108.800 -0.041 0.000 5.446 248 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 248 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 248 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925