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_F 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 0.000 176.871 176.870 0.001 0.000 1.165 9 L CA 0.000 54.844 54.840 0.007 0.000 0.813 9 L CB 0.000 42.063 42.059 0.007 0.000 0.961 10 L N 3.179 124.401 121.223 -0.001 0.000 2.464 10 L HA 0.915 5.255 4.340 0.000 0.000 0.266 10 L C -0.228 176.637 176.870 -0.007 0.000 0.965 10 L CA 0.219 55.052 54.840 -0.012 0.000 0.833 10 L CB 2.222 44.276 42.059 -0.008 0.000 1.296 10 L HN 0.710 nan 8.230 nan 0.000 0.405 11 G N 2.864 111.655 108.800 -0.015 0.000 2.339 11 G HA2 0.527 4.487 3.960 0.000 0.000 0.287 11 G HA3 0.527 4.487 3.960 0.000 0.000 0.287 11 G C -0.919 173.984 174.900 0.005 0.000 1.163 11 G CA -0.274 44.823 45.100 -0.004 0.000 0.872 11 G HN 0.643 nan 8.290 nan 0.000 0.464 12 E N 1.248 121.455 120.200 0.011 0.000 2.185 12 E HA 0.410 4.760 4.350 0.000 0.000 0.261 12 E C -1.082 175.528 176.600 0.016 0.000 0.879 12 E CA -0.581 55.829 56.400 0.017 0.000 0.756 12 E CB 2.571 32.282 29.700 0.018 0.000 1.152 12 E HN 0.226 nan 8.360 nan 0.000 0.416 13 V N 3.934 123.860 119.914 0.020 0.000 2.483 13 V HA 0.299 4.419 4.120 0.000 0.000 0.297 13 V C -0.791 175.310 176.094 0.012 0.000 1.027 13 V CA -0.874 61.435 62.300 0.015 0.000 0.855 13 V CB 1.696 33.530 31.823 0.019 0.000 0.995 13 V HN 0.508 nan 8.190 nan 0.000 0.424 14 L N 4.243 125.466 121.223 0.001 0.000 2.282 14 L HA 0.830 5.170 4.340 0.000 0.000 0.288 14 L C -0.045 176.812 176.870 -0.021 0.000 1.033 14 L CA 0.578 55.414 54.840 -0.007 0.000 0.807 14 L CB 1.681 43.734 42.059 -0.010 0.000 1.209 14 L HN 0.705 nan 8.230 nan 0.000 0.423 15 S N 3.658 119.343 115.700 -0.026 0.000 2.689 15 S HA 0.426 4.896 4.470 0.000 0.000 0.274 15 S C -0.262 174.310 174.600 -0.046 0.000 1.176 15 S CA -0.297 57.883 58.200 -0.033 0.000 1.014 15 S CB 0.380 63.568 63.200 -0.021 0.000 1.071 15 S HN 0.798 nan 8.310 nan 0.000 0.478 16 E N 2.744 122.907 120.200 -0.062 0.000 2.883 16 E HA -0.256 4.094 4.350 0.000 0.000 0.271 16 E C 0.851 177.373 176.600 -0.129 0.000 1.049 16 E CA 0.958 57.312 56.400 -0.076 0.000 0.817 16 E CB -1.584 28.087 29.700 -0.049 0.000 1.407 16 E HN 1.494 nan 8.360 nan 0.000 0.434 17 G N -1.555 107.148 108.800 -0.161 0.000 2.195 17 G HA2 -0.274 3.686 3.960 0.000 0.000 0.224 17 G HA3 -0.274 3.686 3.960 0.000 0.000 0.224 17 G C 0.216 175.060 174.900 -0.093 0.000 0.990 17 G CA -0.074 44.859 45.100 -0.277 0.000 0.639 17 G HN 0.365 nan 8.290 nan 0.000 0.514 18 V N 1.587 121.476 119.914 -0.041 0.000 2.383 18 V HA 0.649 4.769 4.120 0.000 0.000 0.275 18 V C 0.249 176.350 176.094 0.012 0.000 1.036 18 V CA -0.595 61.708 62.300 0.004 0.000 0.889 18 V CB 1.552 33.377 31.823 0.003 0.000 0.985 18 V HN 0.396 nan 8.190 nan 0.000 0.459 19 L N 5.706 126.949 121.223 0.032 0.000 2.272 19 L HA 0.492 4.832 4.340 0.000 0.000 0.284 19 L C 0.410 177.307 176.870 0.045 0.000 1.045 19 L CA 0.611 55.473 54.840 0.036 0.000 0.842 19 L CB 1.102 43.188 42.059 0.044 0.000 1.224 19 L HN 0.690 nan 8.230 nan 0.000 0.430 20 T N 6.341 120.921 114.554 0.043 0.000 2.780 20 T HA 0.446 4.796 4.350 0.000 0.000 0.294 20 T C -0.035 174.700 174.700 0.058 0.000 0.949 20 T CA -0.098 62.038 62.100 0.060 0.000 1.074 20 T CB 0.370 69.277 68.868 0.064 0.000 0.910 20 T HN 0.376 nan 8.240 nan 0.000 0.501 21 L N 3.949 125.210 121.223 0.064 0.000 2.280 21 L HA 0.382 4.722 4.340 0.000 0.000 0.287 21 L C 0.345 177.227 176.870 0.019 0.000 1.023 21 L CA -0.687 54.175 54.840 0.036 0.000 0.819 21 L CB 1.116 43.193 42.059 0.030 0.000 1.212 21 L HN 0.581 nan 8.230 nan 0.000 0.420 22 T N 4.123 118.667 114.554 -0.016 0.000 2.743 22 T HA 0.388 4.738 4.350 0.000 0.000 0.292 22 T C -0.013 174.595 174.700 -0.154 0.000 0.972 22 T CA -0.610 61.436 62.100 -0.090 0.000 0.967 22 T CB 1.040 69.873 68.868 -0.058 0.000 0.926 22 T HN 0.102 nan 8.240 nan 0.000 0.459 23 L N 3.877 124.917 121.223 -0.304 0.000 2.462 23 L HA 0.392 4.732 4.340 0.000 0.000 0.272 23 L C 1.221 177.980 176.870 -0.185 0.000 1.166 23 L CA 0.566 55.210 54.840 -0.327 0.000 0.880 23 L CB -0.114 41.582 42.059 -0.605 0.000 1.142 23 L HN 0.823 nan 8.230 nan 0.000 0.473 24 G N 2.095 110.887 108.800 -0.013 0.000 2.531 24 G HA2 0.389 4.349 3.960 0.000 0.000 0.253 24 G HA3 0.389 4.349 3.960 0.000 0.000 0.253 24 G C -0.021 174.970 174.900 0.152 0.000 1.439 24 G CA -0.842 44.299 45.100 0.069 0.000 1.056 24 G HN 0.641 nan 8.290 nan 0.000 0.555 25 R N -1.694 118.839 120.500 0.055 0.000 3.205 25 R HA -0.097 4.243 4.340 0.000 0.000 0.249 25 R C 0.529 176.780 176.300 -0.081 0.000 0.937 25 R CA 0.355 56.456 56.100 0.002 0.000 0.641 25 R CB -1.834 28.468 30.300 0.004 0.000 1.114 25 R HN 1.052 nan 8.270 nan 0.000 0.451 26 A N 1.579 124.336 122.820 -0.105 0.000 2.520 26 A HA 0.243 4.563 4.320 0.000 0.000 0.235 26 A C -0.459 177.000 177.584 -0.209 0.000 1.065 26 A CA -0.259 51.629 52.037 -0.248 0.000 0.764 26 A CB 0.178 19.113 19.000 -0.109 0.000 1.002 26 A HN 0.490 nan 8.150 nan 0.000 0.502 27 P HA 0.149 nan 4.420 nan 0.000 0.238 27 P C 1.117 178.099 177.300 -0.530 0.000 1.183 27 P CA 0.962 63.838 63.100 -0.373 0.000 0.813 27 P CB 0.335 31.924 31.700 -0.185 0.000 0.944 28 A N 0.346 122.960 122.820 -0.342 0.000 2.015 28 A HA -0.141 4.179 4.320 0.000 0.000 0.219 28 A C 0.651 178.122 177.584 -0.189 0.000 1.163 28 A CA 0.763 52.667 52.037 -0.221 0.000 0.646 28 A CB -1.439 17.496 19.000 -0.109 0.000 0.806 28 A HN 0.302 nan 8.150 nan 0.000 0.448 29 H N -2.050 116.967 119.070 -0.089 0.000 2.672 29 H HA -0.095 4.461 4.556 0.000 0.000 0.325 29 H C -2.469 172.795 175.328 -0.107 0.000 1.158 29 H CA 0.815 56.788 56.048 -0.123 0.000 1.134 29 H CB -2.297 27.340 29.762 -0.208 0.000 1.553 29 H HN 0.399 nan 8.280 nan 0.000 0.419 30 P HA 0.092 nan 4.420 nan 0.000 0.272 30 P C 0.751 178.054 177.300 0.004 0.000 1.223 30 P CA -0.318 62.786 63.100 0.006 0.000 0.784 30 P CB 0.857 32.567 31.700 0.017 0.000 0.923 31 L N 1.528 122.744 121.223 -0.011 0.000 2.449 31 L HA 0.184 4.524 4.340 0.000 0.000 0.255 31 L C 0.964 177.883 176.870 0.083 0.000 1.167 31 L CA -0.289 54.537 54.840 -0.023 0.000 1.090 31 L CB -0.619 41.340 42.059 -0.166 0.000 1.385 31 L HN 0.442 nan 8.230 nan 0.000 0.411 32 S N -0.052 115.699 115.700 0.084 0.000 2.641 32 S HA 0.227 4.697 4.470 0.000 0.000 0.261 32 S C 1.120 175.789 174.600 0.114 0.000 1.257 32 S CA -0.669 57.606 58.200 0.126 0.000 0.983 32 S CB 1.555 64.812 63.200 0.095 0.000 0.990 32 S HN 0.504 nan 8.310 nan 0.000 0.572 33 R N 0.870 121.463 120.500 0.153 0.000 2.105 33 R HA 0.097 4.437 4.340 0.000 0.000 0.239 33 R C 1.087 177.437 176.300 0.084 0.000 1.135 33 R CA 1.458 57.626 56.100 0.113 0.000 0.967 33 R CB -1.488 28.948 30.300 0.226 0.000 0.861 33 R HN 0.842 nan 8.270 nan 0.000 0.442 37 A N 1.257 124.125 122.820 0.080 0.000 1.908 37 A HA -0.060 4.260 4.320 0.000 0.000 0.218 37 A C 2.342 179.976 177.584 0.083 0.000 1.181 37 A CA 2.493 54.584 52.037 0.089 0.000 0.627 37 A CB -0.703 18.332 19.000 0.059 0.000 0.818 37 A HN 0.469 nan 8.150 nan 0.000 0.445 38 A N -0.468 122.387 122.820 0.058 0.000 1.877 38 A HA -0.026 4.294 4.320 0.000 0.000 0.216 38 A C 2.188 179.804 177.584 0.054 0.000 1.186 38 A CA 1.522 53.586 52.037 0.045 0.000 0.620 38 A CB -0.603 18.413 19.000 0.027 0.000 0.822 38 A HN 0.460 nan 8.150 nan 0.000 0.443 39 L N -1.660 119.594 121.223 0.052 0.000 2.056 39 L HA -0.179 4.161 4.340 0.000 0.000 0.207 39 L C 2.720 179.649 176.870 0.098 0.000 1.078 39 L CA 1.439 56.307 54.840 0.046 0.000 0.749 39 L CB -0.535 41.529 42.059 0.008 0.000 0.901 39 L HN 0.478 nan 8.230 nan 0.000 0.433 40 H N 0.296 119.373 119.070 0.012 0.000 2.357 40 H HA -0.145 4.411 4.556 -0.000 0.000 0.301 40 H C 1.802 177.139 175.328 0.016 0.000 1.082 40 H CA 1.496 57.553 56.048 0.015 0.000 1.342 40 H CB -0.003 29.768 29.762 0.014 0.000 1.389 40 H HN 0.295 nan 8.280 nan 0.000 0.511 41 D N -0.160 120.314 120.400 0.122 0.000 2.178 41 D HA -0.042 4.598 4.640 0.000 0.000 0.202 41 D C 2.020 178.352 176.300 0.054 0.000 0.974 41 D CA 1.062 55.087 54.000 0.043 0.000 0.841 41 D CB -0.239 40.576 40.800 0.025 0.000 0.953 41 D HN 0.413 nan 8.370 nan 0.000 0.478 42 A N 0.326 123.187 122.820 0.067 0.000 2.119 42 A HA 0.028 4.348 4.320 0.000 0.000 0.216 42 A C 2.165 179.789 177.584 0.067 0.000 1.152 42 A CA 0.319 52.389 52.037 0.056 0.000 0.708 42 A CB -0.316 18.712 19.000 0.046 0.000 0.805 42 A HN 0.181 nan 8.150 nan 0.000 0.460 43 L N -1.330 119.951 121.223 0.096 0.000 2.168 43 L HA -0.021 4.319 4.340 0.000 0.000 0.203 43 L C 2.770 179.696 176.870 0.094 0.000 1.078 43 L CA 0.703 55.604 54.840 0.102 0.000 0.780 43 L CB -0.266 41.874 42.059 0.135 0.000 0.939 43 L HN 0.354 nan 8.230 nan 0.000 0.451 44 R N -0.318 120.239 120.500 0.095 0.000 2.073 44 R HA -0.096 4.244 4.340 0.000 0.000 0.234 44 R C 0.669 176.993 176.300 0.040 0.000 1.134 44 R CA 0.882 57.014 56.100 0.053 0.000 0.952 44 R CB -0.144 30.160 30.300 0.006 0.000 0.850 44 R HN 0.229 nan 8.270 nan 0.000 0.433 45 R N 0.662 121.185 120.500 0.039 0.000 2.210 45 R HA 0.416 4.756 4.340 0.000 0.000 0.338 45 R C -0.657 175.671 176.300 0.047 0.000 1.062 45 R CA 0.248 56.370 56.100 0.037 0.000 0.902 45 R CB 1.342 31.662 30.300 0.033 0.000 1.050 45 R HN 0.294 nan 8.270 nan 0.000 0.461 49 D N 0.772 121.186 120.400 0.022 0.000 2.344 49 D HA 0.383 5.023 4.640 0.000 0.000 0.239 49 D C 0.756 177.055 176.300 -0.002 0.000 1.064 49 D CA -0.550 53.459 54.000 0.014 0.000 0.829 49 D CB 1.420 42.254 40.800 0.056 0.000 1.129 49 D HN -0.071 nan 8.370 nan 0.000 0.506 50 D N 1.868 122.211 120.400 -0.094 0.000 2.178 50 D HA -0.172 4.468 4.640 0.000 0.000 0.201 50 D C 1.269 177.552 176.300 -0.028 0.000 0.980 50 D CA 0.989 54.926 54.000 -0.105 0.000 0.842 50 D CB 0.111 40.788 40.800 -0.205 0.000 0.948 50 D HN 0.600 nan 8.370 nan 0.000 0.472 51 H N -0.015 119.107 119.070 0.087 0.000 2.491 51 H HA 0.038 4.594 4.556 0.000 0.000 0.290 51 H C 0.490 175.804 175.328 -0.024 0.000 1.050 51 H CA 0.249 56.305 56.048 0.013 0.000 1.309 51 H CB 0.112 29.866 29.762 -0.013 0.000 1.392 51 H HN -0.025 nan 8.280 nan 0.000 0.554 52 V N 1.986 121.995 119.914 0.159 0.000 2.348 52 V HA 0.055 4.175 4.120 0.000 0.000 0.270 52 V C 0.790 177.036 176.094 0.254 0.000 1.037 52 V CA -0.033 62.346 62.300 0.132 0.000 0.872 52 V CB 1.071 32.954 31.823 0.100 0.000 1.002 52 V HN 0.447 nan 8.190 nan 0.000 0.464 53 H N 2.687 121.776 119.070 0.032 0.000 2.422 53 H HA 0.325 4.881 4.556 0.000 0.000 0.303 53 H C -0.027 175.312 175.328 0.019 0.000 1.033 53 H CA 0.223 56.282 56.048 0.018 0.000 1.335 53 H CB 1.333 31.103 29.762 0.014 0.000 1.458 53 H HN 0.426 nan 8.280 nan 0.000 0.556 54 V N 2.668 122.676 119.914 0.155 0.000 2.735 54 V HA 0.198 4.318 4.120 0.000 0.000 0.310 54 V C -0.699 175.441 176.094 0.076 0.000 1.061 54 V CA -0.786 61.570 62.300 0.094 0.000 0.913 54 V CB 3.045 34.914 31.823 0.078 0.000 1.005 54 V HN 0.183 nan 8.190 nan 0.000 0.428 55 L N 4.348 125.613 121.223 0.070 0.000 2.282 55 L HA 0.621 4.962 4.340 0.000 0.000 0.288 55 L C -0.458 176.457 176.870 0.075 0.000 1.033 55 L CA -0.364 54.517 54.840 0.068 0.000 0.807 55 L CB 1.729 43.828 42.059 0.066 0.000 1.209 55 L HN 0.401 nan 8.230 nan 0.000 0.423 56 V N 5.175 125.135 119.914 0.078 0.000 2.444 56 V HA 0.421 4.541 4.120 0.000 0.000 0.294 56 V C -0.132 176.033 176.094 0.119 0.000 1.022 56 V CA -0.526 61.830 62.300 0.095 0.000 0.850 56 V CB 2.273 34.140 31.823 0.074 0.000 0.992 56 V HN 0.455 nan 8.190 nan 0.000 0.426 57 I N 5.045 125.710 120.570 0.158 0.000 2.330 57 I HA 0.443 4.613 4.170 0.000 0.000 0.289 57 I C -0.340 175.971 176.117 0.324 0.000 1.001 57 I CA -0.122 61.290 61.300 0.188 0.000 1.193 57 I CB 0.962 39.073 38.000 0.185 0.000 1.345 57 I HN 0.600 nan 8.210 nan 0.000 0.461 58 H N 4.785 123.914 119.070 0.099 0.000 2.547 58 H HA 0.761 5.317 4.556 0.000 0.000 0.342 58 H C -0.333 174.922 175.328 -0.122 0.000 1.048 58 H CA -1.272 54.843 56.048 0.113 0.000 1.204 58 H CB 1.779 31.581 29.762 0.067 0.000 1.493 58 H HN 0.589 nan 8.280 nan 0.000 0.511 59 G N 6.581 115.279 108.800 -0.169 0.000 2.866 59 G HA2 0.306 4.266 3.960 0.000 0.000 0.318 59 G HA3 0.306 4.266 3.960 0.000 0.000 0.318 59 G C -2.962 171.758 174.900 -0.300 0.000 1.336 59 G CA -1.464 43.215 45.100 -0.701 0.000 1.067 59 G HN 0.456 nan 8.290 nan 0.000 0.515 60 P HA 0.460 nan 4.420 nan 0.000 0.272 60 P C 0.860 178.249 177.300 0.149 0.000 1.240 60 P CA 0.818 63.858 63.100 -0.101 0.000 0.791 60 P CB 1.595 33.172 31.700 -0.204 0.000 0.978 61 G N 1.942 110.816 108.800 0.124 0.000 2.660 61 G HA2 -0.250 3.710 3.960 0.000 0.000 0.215 61 G HA3 -0.250 3.710 3.960 0.000 0.000 0.215 61 G C 0.924 175.876 174.900 0.086 0.000 1.345 61 G CA 0.120 45.274 45.100 0.090 0.000 0.877 61 G HN 0.684 nan 8.290 nan 0.000 0.549 62 R N -0.559 119.967 120.500 0.044 0.000 2.193 62 R HA 0.112 4.452 4.340 0.000 0.000 0.229 62 R C 1.111 177.431 176.300 0.032 0.000 1.110 62 R CA 1.542 57.658 56.100 0.027 0.000 0.988 62 R CB -0.128 30.174 30.300 0.003 0.000 0.871 62 R HN 0.499 nan 8.270 nan 0.000 0.458 63 I N 0.714 121.315 120.570 0.052 0.000 2.436 63 I HA 0.150 4.320 4.170 0.000 0.000 0.289 63 I C -0.040 176.194 176.117 0.196 0.000 1.010 63 I CA -0.910 60.434 61.300 0.074 0.000 1.098 63 I CB 1.799 39.797 38.000 -0.004 0.000 1.266 63 I HN -0.103 nan 8.210 nan 0.000 0.434 64 F N 5.899 125.886 119.950 0.062 0.000 2.187 64 F HA 0.182 4.709 4.527 -0.000 0.000 0.295 64 F C 0.639 176.509 175.800 0.116 0.000 1.091 64 F CA 0.277 58.324 58.000 0.077 0.000 1.308 64 F CB 0.400 39.411 39.000 0.019 0.000 1.030 64 F HN 0.484 nan 8.300 nan 0.000 0.487 65 C N -0.058 119.263 119.300 0.035 0.000 3.178 65 C HA 0.574 5.034 4.460 0.000 0.000 0.428 65 C C 0.970 175.981 174.990 0.035 0.000 0.967 65 C CA -0.503 58.486 59.018 -0.047 0.000 1.205 65 C CB 0.253 27.875 27.740 -0.197 0.000 1.584 65 C HN 0.580 nan 8.230 nan 0.000 0.591 66 A N 2.846 125.672 122.820 0.011 0.000 2.067 66 A HA 0.520 4.840 4.320 0.000 0.000 0.217 66 A C 1.438 179.036 177.584 0.023 0.000 1.156 66 A CA 1.494 53.541 52.037 0.017 0.000 0.683 66 A CB -0.882 18.120 19.000 0.005 0.000 0.808 66 A HN 2.823 nan 8.150 nan 0.000 0.455 67 G N 0.140 108.934 108.800 -0.011 0.000 3.144 67 G HA2 0.031 3.991 3.960 0.000 0.000 0.247 67 G HA3 0.031 3.991 3.960 0.000 0.000 0.247 67 G C -0.262 174.638 174.900 0.000 0.000 0.899 67 G CA -0.003 45.058 45.100 -0.066 0.000 0.822 67 G HN 1.380 nan 8.290 nan 0.000 0.362 68 H N -0.286 118.831 119.070 0.078 0.000 3.897 68 H HA -0.112 4.444 4.556 0.000 0.000 0.298 68 H C 0.333 175.706 175.328 0.075 0.000 0.767 68 H CA 1.066 57.166 56.048 0.087 0.000 0.870 68 H CB -0.160 29.694 29.762 0.153 0.000 1.357 68 H HN 0.860 nan 8.280 nan 0.000 0.324 69 D N 3.532 124.048 120.400 0.194 0.000 2.417 69 D HA 0.095 4.735 4.640 0.000 0.000 0.250 69 D C 0.499 176.878 176.300 0.132 0.000 1.166 69 D CA -0.316 53.759 54.000 0.125 0.000 0.881 69 D CB 0.565 41.427 40.800 0.103 0.000 1.164 69 D HN 0.357 nan 8.370 nan 0.000 0.467 70 L N 4.925 126.204 121.223 0.094 0.000 2.395 70 L HA 0.132 4.472 4.340 0.000 0.000 0.268 70 L C 0.095 176.995 176.870 0.050 0.000 1.223 70 L CA -0.238 54.652 54.840 0.083 0.000 1.093 70 L CB -0.478 41.622 42.059 0.068 0.000 1.349 70 L HN 0.225 nan 8.230 nan 0.000 0.427 71 K N 0.930 121.362 120.400 0.053 0.000 2.668 71 K HA 0.478 4.798 4.320 0.000 0.000 0.246 71 K C -0.889 175.679 176.600 -0.053 0.000 0.976 71 K CA -0.588 55.689 56.287 -0.017 0.000 0.902 71 K CB 1.586 34.056 32.500 -0.050 0.000 1.172 71 K HN 0.121 nan 8.250 nan 0.000 0.452 72 E N 4.010 124.178 120.200 -0.053 0.000 2.197 72 E HA 0.352 4.702 4.350 0.000 0.000 0.281 72 E C -0.185 176.327 176.600 -0.147 0.000 0.995 72 E CA -0.682 55.686 56.400 -0.053 0.000 0.808 72 E CB 1.294 31.002 29.700 0.014 0.000 1.093 72 E HN 0.513 nan 8.360 nan 0.000 0.394 84 R N 0.287 120.834 120.500 0.079 0.000 2.148 84 R HA 0.160 4.500 4.340 0.000 0.000 0.227 84 R C 2.293 178.628 176.300 0.059 0.000 1.103 84 R CA 1.353 57.495 56.100 0.070 0.000 0.983 84 R CB -0.011 30.321 30.300 0.054 0.000 0.874 84 R HN 0.427 nan 8.270 nan 0.000 0.451 85 A N 1.631 124.493 122.820 0.069 0.000 1.902 85 A HA -0.178 4.142 4.320 0.000 0.000 0.217 85 A C 1.984 179.603 177.584 0.059 0.000 1.181 85 A CA 1.314 53.386 52.037 0.058 0.000 0.623 85 A CB -0.667 18.371 19.000 0.064 0.000 0.818 85 A HN 0.497 nan 8.150 nan 0.000 0.443 86 F N 0.521 120.448 119.950 -0.039 0.000 2.128 86 F HA -0.088 4.439 4.527 0.000 0.000 0.295 86 F C 2.173 177.896 175.800 -0.128 0.000 1.100 86 F CA 1.769 59.727 58.000 -0.071 0.000 1.260 86 F CB -0.461 38.498 39.000 -0.068 0.000 1.009 86 F HN 0.003 nan 8.300 nan 0.000 0.476 87 V N 0.252 119.999 119.914 -0.278 0.000 2.392 87 V HA -0.325 3.795 4.120 0.000 0.000 0.249 87 V C 2.314 178.205 176.094 -0.339 0.000 1.059 87 V CA 2.486 64.538 62.300 -0.412 0.000 1.051 87 V CB -1.077 30.732 31.823 -0.024 0.000 0.658 87 V HN 0.480 nan 8.190 nan 0.000 0.455 88 T N -0.741 113.733 114.554 -0.134 0.000 2.857 88 T HA -0.180 4.170 4.350 0.000 0.000 0.266 88 T C 1.675 176.307 174.700 -0.113 0.000 1.048 88 T CA 1.665 63.738 62.100 -0.043 0.000 1.139 88 T CB -0.280 68.588 68.868 0.001 0.000 0.874 88 T HN 0.656 nan 8.240 nan 0.000 0.455 89 D N 0.549 120.830 120.400 -0.198 0.000 2.149 89 D HA -0.038 4.602 4.640 0.000 0.000 0.201 89 D C 2.000 178.124 176.300 -0.294 0.000 0.972 89 D CA 0.433 54.321 54.000 -0.186 0.000 0.835 89 D CB -0.237 40.482 40.800 -0.135 0.000 0.966 89 D HN 0.164 nan 8.370 nan 0.000 0.476 90 L N -0.456 120.404 121.223 -0.605 0.000 1.976 90 L HA -0.076 4.264 4.340 0.000 0.000 0.209 90 L C 1.824 178.398 176.870 -0.492 0.000 1.071 90 L CA 1.687 56.089 54.840 -0.730 0.000 0.746 90 L CB -0.824 40.445 42.059 -1.317 0.000 0.890 90 L HN 0.028 nan 8.230 nan 0.000 0.432 91 F N 0.031 119.848 119.950 -0.221 0.000 2.293 91 F HA -0.105 4.422 4.527 0.000 0.000 0.300 91 F C 2.510 178.277 175.800 -0.054 0.000 1.086 91 F CA 1.216 59.143 58.000 -0.122 0.000 1.375 91 F CB -0.837 38.085 39.000 -0.130 0.000 1.045 91 F HN 0.221 nan 8.300 nan 0.000 0.516 92 E N 0.246 120.484 120.200 0.064 0.000 2.047 92 E HA -0.116 4.234 4.350 0.000 0.000 0.191 92 E C 2.374 179.003 176.600 0.048 0.000 0.987 92 E CA 1.270 57.699 56.400 0.049 0.000 0.799 92 E CB -0.294 29.414 29.700 0.013 0.000 0.752 92 E HN 0.226 nan 8.360 nan 0.000 0.449 93 A N -0.184 122.649 122.820 0.022 0.000 1.969 93 A HA -0.173 4.147 4.320 0.000 0.000 0.218 93 A C 2.419 180.033 177.584 0.050 0.000 1.169 93 A CA 1.293 53.362 52.037 0.054 0.000 0.635 93 A CB -0.998 18.018 19.000 0.027 0.000 0.810 93 A HN 0.517 nan 8.150 nan 0.000 0.445 94 C N -0.935 118.406 119.300 0.068 0.000 2.453 94 C HA -0.026 4.434 4.460 0.000 0.000 0.277 94 C C 3.145 178.167 174.990 0.053 0.000 1.262 94 C CA 1.603 60.682 59.018 0.101 0.000 1.718 94 C CB -1.113 26.802 27.740 0.291 0.000 2.031 94 C HN 0.555 nan 8.230 nan 0.000 0.480 95 S N 0.488 116.233 115.700 0.076 0.000 2.382 95 S HA -0.063 4.407 4.470 0.000 0.000 0.228 95 S C 2.093 176.689 174.600 -0.007 0.000 1.027 95 S CA 1.299 59.520 58.200 0.036 0.000 0.991 95 S CB -0.424 62.807 63.200 0.051 0.000 0.823 95 S HN 0.794 nan 8.310 nan 0.000 0.469 96 A N 0.946 123.774 122.820 0.013 0.000 1.969 96 A HA 0.102 4.422 4.320 0.000 0.000 0.218 96 A C 1.166 178.678 177.584 -0.119 0.000 1.169 96 A CA 0.663 52.722 52.037 0.037 0.000 0.635 96 A CB -0.500 18.595 19.000 0.157 0.000 0.810 96 A HN 0.430 nan 8.150 nan 0.000 0.445 100 D N 0.499 120.846 120.400 -0.090 0.000 2.149 100 D HA -0.094 4.546 4.640 0.000 0.000 0.201 100 D C 1.839 178.141 176.300 0.002 0.000 0.972 100 D CA 1.322 55.324 54.000 0.004 0.000 0.835 100 D CB 0.525 41.371 40.800 0.077 0.000 0.966 100 D HN 0.148 nan 8.370 nan 0.000 0.476 101 L N 1.169 122.362 121.223 -0.049 0.000 2.056 101 L HA -0.052 4.289 4.340 0.000 0.000 0.207 101 L C 2.204 179.073 176.870 -0.002 0.000 1.078 101 L CA 1.698 56.527 54.840 -0.019 0.000 0.749 101 L CB -0.655 41.383 42.059 -0.034 0.000 0.901 101 L HN -0.101 nan 8.230 nan 0.000 0.433 102 A N -1.832 120.961 122.820 -0.045 0.000 1.969 102 A HA -0.177 4.143 4.320 0.000 0.000 0.218 102 A C 1.623 179.284 177.584 0.129 0.000 1.169 102 A CA 1.396 53.423 52.037 -0.016 0.000 0.635 102 A CB -0.773 18.163 19.000 -0.106 0.000 0.810 102 A HN 0.637 nan 8.150 nan 0.000 0.445 103 H N -1.666 117.402 119.070 -0.003 0.000 2.517 103 H HA 0.161 4.717 4.556 -0.000 0.000 0.282 103 H C 0.309 175.639 175.328 0.004 0.000 1.023 103 H CA -1.297 54.749 56.048 -0.003 0.000 1.169 103 H CB -0.895 28.869 29.762 0.004 0.000 1.454 103 H HN 0.405 nan 8.280 nan 0.000 0.556 104 C N 2.843 122.214 119.300 0.119 0.000 2.629 104 C HA 0.110 4.570 4.460 0.000 0.000 0.410 104 C C -0.696 174.325 174.990 0.051 0.000 1.339 104 C CA -1.245 57.818 59.018 0.075 0.000 1.810 104 C CB 0.622 28.397 27.740 0.060 0.000 2.549 104 C HN 0.294 nan 8.230 nan 0.000 0.589 105 P HA -0.034 nan 4.420 nan 0.000 0.221 105 P C -0.300 177.008 177.300 0.013 0.000 1.150 105 P CA 1.253 64.364 63.100 0.017 0.000 0.800 105 P CB 0.048 31.755 31.700 0.012 0.000 0.787 106 K N 0.422 120.836 120.400 0.023 0.000 2.234 106 K HA 0.278 4.598 4.320 0.000 0.000 0.282 106 K C -2.434 174.186 176.600 0.033 0.000 1.039 106 K CA -2.282 54.020 56.287 0.025 0.000 0.928 106 K CB -0.084 32.440 32.500 0.040 0.000 1.039 106 K HN -0.086 nan 8.250 nan 0.000 0.470 107 P HA -0.092 nan 4.420 nan 0.000 0.261 107 P C -0.770 176.561 177.300 0.050 0.000 1.173 107 P CA 0.353 63.475 63.100 0.037 0.000 0.760 107 P CB 0.370 32.092 31.700 0.038 0.000 0.783 108 T N 1.584 116.167 114.554 0.049 0.000 2.809 108 T HA 0.704 5.054 4.350 0.000 0.000 0.284 108 T C -0.337 174.402 174.700 0.064 0.000 0.992 108 T CA -0.714 61.420 62.100 0.058 0.000 0.957 108 T CB 0.238 69.136 68.868 0.050 0.000 0.942 108 T HN 0.092 nan 8.240 nan 0.000 0.439 109 I N 2.658 123.281 120.570 0.088 0.000 2.433 109 I HA 0.647 4.817 4.170 0.000 0.000 0.292 109 I C 0.292 176.482 176.117 0.121 0.000 1.001 109 I CA -1.291 60.077 61.300 0.114 0.000 1.119 109 I CB 1.835 39.938 38.000 0.172 0.000 1.289 109 I HN 0.864 nan 8.210 nan 0.000 0.438 110 A N 6.575 129.448 122.820 0.088 0.000 2.292 110 A HA 0.693 5.013 4.320 0.000 0.000 0.319 110 A C -0.924 176.704 177.584 0.072 0.000 1.206 110 A CA -0.440 51.653 52.037 0.094 0.000 0.835 110 A CB 1.004 20.003 19.000 -0.002 0.000 1.164 110 A HN 0.594 nan 8.150 nan 0.000 0.505 111 L N 4.380 125.693 121.223 0.151 0.000 2.277 111 L HA 0.577 4.917 4.340 0.000 0.000 0.284 111 L C -0.945 176.010 176.870 0.142 0.000 1.028 111 L CA -0.205 54.712 54.840 0.128 0.000 0.835 111 L CB 1.047 43.133 42.059 0.044 0.000 1.215 111 L HN 0.353 nan 8.230 nan 0.000 0.425 112 V N 5.754 125.645 119.914 -0.038 0.000 2.384 112 V HA 0.436 4.556 4.120 0.000 0.000 0.287 112 V C 0.516 176.639 176.094 0.050 0.000 1.020 112 V CA -0.327 61.901 62.300 -0.121 0.000 0.850 112 V CB 1.285 32.880 31.823 -0.380 0.000 0.987 112 V HN 0.814 nan 8.190 nan 0.000 0.436 113 E N 2.668 122.952 120.200 0.140 0.000 2.453 113 E HA 0.311 4.661 4.350 0.000 0.000 0.211 113 E C 1.018 177.656 176.600 0.063 0.000 0.897 113 E CA 0.475 56.943 56.400 0.114 0.000 1.063 113 E CB 1.385 31.187 29.700 0.171 0.000 1.080 113 E HN 0.831 nan 8.360 nan 0.000 0.512 114 G N 0.856 109.697 108.800 0.069 0.000 3.259 114 G HA2 0.457 4.417 3.960 0.000 0.000 0.178 114 G HA3 0.457 4.417 3.960 0.000 0.000 0.178 114 G C -1.107 173.746 174.900 -0.079 0.000 1.129 114 G CA -0.782 44.327 45.100 0.014 0.000 0.816 114 G HN 0.072 nan 8.290 nan 0.000 0.634 115 I N 1.395 121.941 120.570 -0.040 0.000 2.416 115 I HA 0.551 4.721 4.170 0.000 0.000 0.288 115 I C 0.190 176.316 176.117 0.016 0.000 1.051 115 I CA -0.573 60.673 61.300 -0.090 0.000 1.375 115 I CB 1.172 39.137 38.000 -0.058 0.000 1.407 115 I HN 0.405 nan 8.210 nan 0.000 0.516 116 A N 5.902 128.687 122.820 -0.058 0.000 2.316 116 A HA 0.503 4.823 4.320 0.000 0.000 0.324 116 A C -0.169 177.476 177.584 0.103 0.000 1.375 116 A CA -0.405 51.710 52.037 0.129 0.000 0.882 116 A CB 0.631 19.697 19.000 0.109 0.000 1.152 116 A HN 0.680 nan 8.150 nan 0.000 0.512 117 T N 1.700 116.315 114.554 0.101 0.000 2.856 117 T HA 0.638 4.988 4.350 0.000 0.000 0.283 117 T C 0.812 175.555 174.700 0.072 0.000 1.008 117 T CA 1.027 63.172 62.100 0.075 0.000 0.997 117 T CB 0.978 69.872 68.868 0.044 0.000 0.992 117 T HN 2.447 nan 8.240 nan 0.000 0.454 118 A N 3.749 126.607 122.820 0.062 0.000 5.236 118 A HA -0.189 4.131 4.320 0.000 0.000 0.326 118 A C 1.983 179.599 177.584 0.053 0.000 1.825 118 A CA 1.869 53.941 52.037 0.057 0.000 0.710 118 A CB -2.179 16.866 19.000 0.076 0.000 1.383 118 A HN 2.147 nan 8.150 nan 0.000 0.386 119 A N -0.701 122.132 122.820 0.021 0.000 2.209 119 A HA 0.369 4.689 4.320 0.000 0.000 0.212 119 A C 2.435 180.001 177.584 -0.031 0.000 1.158 119 A CA 1.937 53.940 52.037 -0.056 0.000 0.742 119 A CB -1.253 17.536 19.000 -0.352 0.000 0.790 119 A HN 2.217 nan 8.150 nan 0.000 0.472 120 G N -0.490 108.325 108.800 0.025 0.000 2.430 120 G HA2 0.012 3.972 3.960 0.000 0.000 0.216 120 G HA3 0.012 3.972 3.960 0.000 0.000 0.216 120 G C 1.351 176.391 174.900 0.232 0.000 1.146 120 G CA 0.935 46.100 45.100 0.107 0.000 0.793 120 G HN 0.446 nan 8.290 nan 0.000 0.537 121 L N 0.376 121.702 121.223 0.171 0.000 2.156 121 L HA 0.116 4.456 4.340 0.000 0.000 0.208 121 L C 2.682 179.628 176.870 0.127 0.000 1.095 121 L CA 1.933 56.879 54.840 0.177 0.000 0.770 121 L CB -0.469 41.685 42.059 0.158 0.000 0.914 121 L HN 0.361 nan 8.230 nan 0.000 0.439 122 Q N -0.607 119.247 119.800 0.089 0.000 2.084 122 Q HA -0.162 4.178 4.340 0.000 0.000 0.202 122 Q C 1.205 177.243 176.000 0.063 0.000 0.978 122 Q CA 0.990 56.826 55.803 0.056 0.000 0.844 122 Q CB -0.174 28.586 28.738 0.037 0.000 0.898 122 Q HN 0.431 nan 8.270 nan 0.000 0.426 126 A N -0.489 122.334 122.820 0.006 0.000 2.167 126 A HA 0.315 4.635 4.320 0.000 0.000 0.214 126 A C 0.960 178.545 177.584 0.002 0.000 1.151 126 A CA 0.997 53.031 52.037 -0.005 0.000 0.735 126 A CB -0.896 18.097 19.000 -0.011 0.000 0.802 126 A HN 0.701 nan 8.150 nan 0.000 0.467 127 C N 0.632 119.938 119.300 0.010 0.000 2.539 127 C HA 0.210 4.670 4.460 0.000 0.000 0.392 127 C C 1.415 176.398 174.990 -0.011 0.000 1.269 127 C CA -0.638 58.388 59.018 0.014 0.000 2.250 127 C CB 0.384 28.142 27.740 0.029 0.000 2.584 127 C HN 0.597 nan 8.230 nan 0.000 0.589 128 D N 0.805 121.204 120.400 -0.001 0.000 2.104 128 D HA -0.046 4.594 4.640 0.000 0.000 0.194 128 D C 0.350 176.624 176.300 -0.045 0.000 0.994 128 D CA 1.514 55.506 54.000 -0.013 0.000 0.830 128 D CB 0.141 40.944 40.800 0.006 0.000 0.959 128 D HN 0.469 nan 8.370 nan 0.000 0.452 129 L N -0.593 120.601 121.223 -0.047 0.000 2.341 129 L HA 0.655 4.995 4.340 0.000 0.000 0.267 129 L C -0.660 176.082 176.870 -0.212 0.000 1.009 129 L CA -0.944 53.813 54.840 -0.138 0.000 0.819 129 L CB 2.385 44.433 42.059 -0.019 0.000 1.323 129 L HN -0.190 nan 8.230 nan 0.000 0.425 130 A N 1.792 124.331 122.820 -0.469 0.000 2.429 130 A HA 0.758 5.078 4.320 0.000 0.000 0.289 130 A C -1.923 175.287 177.584 -0.622 0.000 1.043 130 A CA -0.328 51.478 52.037 -0.385 0.000 0.722 130 A CB 0.910 19.768 19.000 -0.237 0.000 1.243 130 A HN 0.522 nan 8.150 nan 0.000 0.415 131 Y N 0.770 121.062 120.300 -0.014 0.000 2.409 131 Y HA 0.741 5.291 4.550 0.000 0.000 0.343 131 Y C 0.488 176.390 175.900 0.003 0.000 0.973 131 Y CA -0.194 57.906 58.100 -0.001 0.000 1.064 131 Y CB 2.430 40.903 38.460 0.021 0.000 1.207 131 Y HN 0.997 nan 8.280 nan 0.000 0.452 132 A N 1.166 124.086 122.820 0.167 0.000 2.479 132 A HA 0.799 5.119 4.320 0.000 0.000 0.296 132 A C -0.569 177.084 177.584 0.115 0.000 1.121 132 A CA -0.687 51.434 52.037 0.139 0.000 0.743 132 A CB 1.151 20.288 19.000 0.228 0.000 1.323 132 A HN 0.728 nan 8.150 nan 0.000 0.415 133 S N 0.574 116.329 115.700 0.091 0.000 2.632 133 S HA 0.553 5.023 4.470 0.000 0.000 0.271 133 S C -1.801 172.847 174.600 0.080 0.000 1.260 133 S CA -0.875 57.367 58.200 0.069 0.000 1.010 133 S CB 1.037 64.271 63.200 0.056 0.000 0.965 133 S HN 0.490 nan 8.310 nan 0.000 0.534 134 P HA 0.077 nan 4.420 nan 0.000 0.234 134 P C 0.923 178.264 177.300 0.068 0.000 1.167 134 P CA 0.822 63.967 63.100 0.074 0.000 0.763 134 P CB -0.207 31.526 31.700 0.054 0.000 0.835 135 A N 0.045 122.892 122.820 0.046 0.000 2.132 135 A HA 0.383 4.703 4.320 0.000 0.000 0.213 135 A C 1.420 178.999 177.584 -0.009 0.000 1.154 135 A CA 0.262 52.313 52.037 0.023 0.000 0.753 135 A CB -0.787 18.224 19.000 0.019 0.000 0.826 135 A HN 0.250 nan 8.150 nan 0.000 0.469 136 A N 0.676 123.483 122.820 -0.022 0.000 2.546 136 A HA 0.446 4.766 4.320 0.000 0.000 0.243 136 A C 0.439 177.824 177.584 -0.331 0.000 1.063 136 A CA 0.104 52.030 52.037 -0.185 0.000 0.757 136 A CB -0.045 18.851 19.000 -0.174 0.000 0.991 136 A HN 0.548 nan 8.150 nan 0.000 0.503 137 R N 0.719 120.913 120.500 -0.511 0.000 2.711 137 R HA 0.650 4.990 4.340 0.000 0.000 0.284 137 R C -1.637 174.225 176.300 -0.731 0.000 0.968 137 R CA -0.337 55.519 56.100 -0.407 0.000 0.924 137 R CB 1.659 31.871 30.300 -0.146 0.000 1.162 137 R HN 0.649 nan 8.270 nan 0.000 0.465 138 F N 0.700 120.704 119.950 0.090 0.000 2.529 138 F HA 0.580 5.107 4.527 0.000 0.000 0.320 138 F C -0.088 175.781 175.800 0.115 0.000 1.118 138 F CA -0.858 57.200 58.000 0.097 0.000 0.915 138 F CB 1.927 40.994 39.000 0.112 0.000 1.161 138 F HN 0.387 nan 8.300 nan 0.000 0.445 139 C N 4.196 123.625 119.300 0.215 0.000 3.239 139 C HA 0.757 5.217 4.460 0.000 0.000 0.317 139 C C -1.636 173.411 174.990 0.094 0.000 1.310 139 C CA -0.847 58.260 59.018 0.149 0.000 1.371 139 C CB 1.532 29.313 27.740 0.069 0.000 1.714 139 C HN 0.867 nan 8.230 nan 0.000 0.473 140 L N 4.929 126.183 121.223 0.052 0.000 2.490 140 L HA 0.366 4.707 4.340 0.000 0.000 0.256 140 L C -1.738 175.106 176.870 -0.043 0.000 1.089 140 L CA -0.914 53.918 54.840 -0.013 0.000 0.916 140 L CB 1.945 43.965 42.059 -0.066 0.000 1.188 140 L HN 0.613 nan 8.230 nan 0.000 0.476 141 P HA 0.053 nan 4.420 nan 0.000 0.255 141 P C 1.297 178.579 177.300 -0.031 0.000 1.357 141 P CA 0.111 63.196 63.100 -0.025 0.000 0.839 141 P CB 0.625 32.323 31.700 -0.004 0.000 1.356 142 G N 1.938 110.700 108.800 -0.064 0.000 2.529 142 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 142 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 142 G C 1.601 176.495 174.900 -0.011 0.000 1.177 142 G CA 1.691 46.764 45.100 -0.045 0.000 0.773 142 G HN 0.272 nan 8.290 nan 0.000 0.573 143 V N -1.319 118.574 119.914 -0.036 0.000 2.469 143 V HA -0.261 3.859 4.120 0.000 0.000 0.251 143 V C 2.485 178.593 176.094 0.023 0.000 1.064 143 V CA 2.526 64.841 62.300 0.025 0.000 1.066 143 V CB -0.930 30.908 31.823 0.025 0.000 0.667 143 V HN 0.475 nan 8.190 nan 0.000 0.461 144 Q N 0.977 120.779 119.800 0.004 0.000 2.119 144 Q HA -0.064 4.276 4.340 0.000 0.000 0.201 144 Q C 1.419 177.429 176.000 0.016 0.000 0.972 144 Q CA 1.553 57.359 55.803 0.006 0.000 0.847 144 Q CB -0.234 28.502 28.738 -0.005 0.000 0.903 144 Q HN 0.688 nan 8.270 nan 0.000 0.433 145 N N -0.423 118.291 118.700 0.023 0.000 2.346 145 N HA 0.088 4.828 4.740 0.000 0.000 0.225 145 N C 0.286 175.821 175.510 0.041 0.000 1.144 145 N CA 0.783 53.852 53.050 0.032 0.000 0.837 145 N CB 1.055 39.566 38.487 0.040 0.000 1.069 145 N HN 0.365 nan 8.380 nan 0.000 0.487 146 G N -0.405 108.420 108.800 0.042 0.000 2.168 146 G HA2 -0.237 3.723 3.960 0.000 0.000 0.257 146 G HA3 -0.237 3.723 3.960 0.000 0.000 0.257 146 G C 0.508 175.446 174.900 0.065 0.000 0.997 146 G CA 0.498 45.628 45.100 0.049 0.000 0.708 146 G HN 0.639 nan 8.290 nan 0.000 0.520 147 G N -1.526 107.321 108.800 0.079 0.000 3.264 147 G HA2 0.884 4.844 3.960 0.000 0.000 0.168 147 G HA3 0.884 4.844 3.960 0.000 0.000 0.168 147 G C -0.773 174.247 174.900 0.201 0.000 1.145 147 G CA -0.340 44.825 45.100 0.109 0.000 0.855 147 G HN 0.931 nan 8.290 nan 0.000 0.629 151 T N 1.260 115.807 114.554 -0.013 0.000 2.821 151 T HA 0.007 4.357 4.350 0.000 0.000 0.267 151 T C -1.020 173.699 174.700 0.032 0.000 1.046 151 T CA 1.369 63.469 62.100 0.000 0.000 1.139 151 T CB -1.587 67.274 68.868 -0.012 0.000 0.871 151 T HN 0.260 nan 8.240 nan 0.000 0.454 152 P HA 0.206 nan 4.420 nan 0.000 0.219 152 P C 1.677 178.992 177.300 0.025 0.000 1.150 152 P CA 1.153 64.275 63.100 0.037 0.000 0.814 152 P CB -0.350 31.372 31.700 0.037 0.000 0.787 153 A N -0.734 122.102 122.820 0.027 0.000 2.172 153 A HA -0.096 4.224 4.320 0.000 0.000 0.216 153 A C 2.130 179.737 177.584 0.037 0.000 1.154 153 A CA 1.163 53.220 52.037 0.033 0.000 0.701 153 A CB -1.512 17.531 19.000 0.072 0.000 0.789 153 A HN 0.016 nan 8.150 nan 0.000 0.465 154 V N -0.330 119.604 119.914 0.032 0.000 2.244 154 V HA -0.212 3.908 4.120 0.000 0.000 0.244 154 V C 3.040 179.138 176.094 0.007 0.000 1.042 154 V CA 1.946 64.258 62.300 0.020 0.000 1.006 154 V CB -1.184 30.647 31.823 0.013 0.000 0.641 154 V HN 0.572 nan 8.190 nan 0.000 0.446 155 A N -0.369 122.453 122.820 0.003 0.000 1.969 155 A HA -0.125 4.195 4.320 0.000 0.000 0.218 155 A C 2.335 179.914 177.584 -0.009 0.000 1.169 155 A CA 1.856 53.889 52.037 -0.006 0.000 0.635 155 A CB -0.584 18.413 19.000 -0.005 0.000 0.810 155 A HN 0.341 nan 8.150 nan 0.000 0.445 156 V N 0.958 120.871 119.914 -0.002 0.000 2.427 156 V HA -0.198 3.922 4.120 0.000 0.000 0.248 156 V C 2.866 178.948 176.094 -0.020 0.000 1.051 156 V CA 2.159 64.452 62.300 -0.011 0.000 1.048 156 V CB -0.768 31.056 31.823 0.002 0.000 0.666 156 V HN 0.790 nan 8.190 nan 0.000 0.456 157 S N 0.263 115.960 115.700 -0.006 0.000 2.474 157 S HA -0.147 4.323 4.470 0.000 0.000 0.235 157 S C 1.912 176.502 174.600 -0.017 0.000 0.997 157 S CA 0.815 59.011 58.200 -0.006 0.000 0.949 157 S CB -0.293 62.915 63.200 0.012 0.000 0.766 157 S HN 0.436 nan 8.310 nan 0.000 0.517 158 R N 0.179 120.668 120.500 -0.018 0.000 2.276 158 R HA 0.410 4.750 4.340 0.000 0.000 0.196 158 R C 1.576 177.854 176.300 -0.038 0.000 0.961 158 R CA 0.320 56.407 56.100 -0.021 0.000 1.024 158 R CB -0.355 29.938 30.300 -0.013 0.000 0.940 158 R HN 0.404 nan 8.270 nan 0.000 0.480 159 V N 0.266 120.150 119.914 -0.051 0.000 3.570 159 V HA 0.311 4.431 4.120 0.000 0.000 0.257 159 V C 0.648 176.679 176.094 -0.104 0.000 1.272 159 V CA 0.445 62.700 62.300 -0.076 0.000 1.079 159 V CB 0.168 31.944 31.823 -0.078 0.000 0.829 159 V HN 0.156 nan 8.190 nan 0.000 0.454 160 I N -3.146 117.365 120.570 -0.098 0.000 3.239 160 I HA 0.869 5.039 4.170 0.000 0.000 0.314 160 I C 0.497 176.553 176.117 -0.102 0.000 1.126 160 I CA -0.924 60.297 61.300 -0.133 0.000 0.973 160 I CB 1.472 39.369 38.000 -0.172 0.000 1.252 160 I HN 0.034 nan 8.210 nan 0.000 0.463 161 G N 1.012 109.737 108.800 -0.125 0.000 2.636 161 G HA2 0.159 4.119 3.960 0.000 0.000 0.246 161 G HA3 0.159 4.119 3.960 0.000 0.000 0.246 161 G C 0.490 175.362 174.900 -0.047 0.000 1.216 161 G CA -0.211 44.837 45.100 -0.086 0.000 0.854 161 G HN 0.914 nan 8.290 nan 0.000 0.572 162 R N 0.058 120.542 120.500 -0.026 0.000 2.094 162 R HA -0.112 4.228 4.340 0.000 0.000 0.239 162 R C 2.578 178.888 176.300 0.017 0.000 1.137 162 R CA 1.924 58.023 56.100 -0.001 0.000 0.943 162 R CB -0.329 29.972 30.300 0.002 0.000 0.850 162 R HN 0.599 nan 8.270 nan 0.000 0.433 163 R N -0.373 120.136 120.500 0.015 0.000 2.092 163 R HA -0.004 4.336 4.340 0.000 0.000 0.231 163 R C 2.243 178.588 176.300 0.075 0.000 1.119 163 R CA 1.218 57.344 56.100 0.044 0.000 0.970 163 R CB -0.411 29.913 30.300 0.041 0.000 0.864 163 R HN 0.362 nan 8.270 nan 0.000 0.440 164 A N 0.610 123.460 122.820 0.051 0.000 1.898 164 A HA -0.103 4.217 4.320 0.000 0.000 0.216 164 A C 2.230 179.885 177.584 0.118 0.000 1.181 164 A CA 1.291 53.403 52.037 0.124 0.000 0.620 164 A CB -0.523 18.422 19.000 -0.092 0.000 0.819 164 A HN 0.196 nan 8.150 nan 0.000 0.442 165 V N -0.393 119.548 119.914 0.046 0.000 2.719 165 V HA -0.121 3.999 4.120 0.000 0.000 0.252 165 V C 2.424 178.543 176.094 0.041 0.000 1.065 165 V CA 2.695 65.013 62.300 0.030 0.000 1.086 165 V CB -0.696 31.138 31.823 0.018 0.000 0.700 165 V HN 0.617 nan 8.190 nan 0.000 0.467 166 T N -0.192 114.400 114.554 0.063 0.000 2.737 166 T HA -0.094 4.256 4.350 0.000 0.000 0.265 166 T C 1.040 175.789 174.700 0.081 0.000 1.038 166 T CA 1.078 63.230 62.100 0.087 0.000 1.144 166 T CB -0.061 68.858 68.868 0.085 0.000 0.866 166 T HN 0.659 nan 8.240 nan 0.000 0.434 170 L N 1.079 122.280 121.223 -0.036 0.000 2.095 170 L HA -0.051 4.289 4.340 0.000 0.000 0.204 170 L C 2.920 179.807 176.870 0.029 0.000 1.080 170 L CA 2.188 57.066 54.840 0.063 0.000 0.759 170 L CB -0.560 41.567 42.059 0.114 0.000 0.914 170 L HN 0.718 nan 8.230 nan 0.000 0.439 171 T N -3.764 110.802 114.554 0.020 0.000 2.852 171 T HA 0.088 4.438 4.350 0.000 0.000 0.256 171 T C 1.598 176.284 174.700 -0.024 0.000 1.038 171 T CA 0.841 62.944 62.100 0.005 0.000 1.141 171 T CB 0.063 68.935 68.868 0.007 0.000 0.869 171 T HN 0.428 nan 8.240 nan 0.000 0.439 172 G N 1.668 110.454 108.800 -0.024 0.000 2.176 172 G HA2 -0.016 3.944 3.960 0.000 0.000 0.253 172 G HA3 -0.016 3.944 3.960 0.000 0.000 0.253 172 G C 0.318 175.187 174.900 -0.051 0.000 0.979 172 G CA 0.118 45.195 45.100 -0.039 0.000 0.641 172 G HN 1.186 nan 8.290 nan 0.000 0.530 173 A N 0.319 123.079 122.820 -0.100 0.000 2.406 173 A HA 0.690 5.010 4.320 0.000 0.000 0.243 173 A C 1.021 178.410 177.584 -0.325 0.000 1.082 173 A CA 1.132 53.006 52.037 -0.272 0.000 0.786 173 A CB 0.198 18.919 19.000 -0.466 0.000 1.029 173 A HN 1.780 nan 8.150 nan 0.000 0.495 174 T N -0.636 113.714 114.554 -0.339 0.000 2.882 174 T HA 0.598 4.948 4.350 0.000 0.000 0.287 174 T C -0.719 173.742 174.700 -0.400 0.000 0.992 174 T CA -0.085 61.891 62.100 -0.205 0.000 1.076 174 T CB 0.349 69.149 68.868 -0.112 0.000 0.961 174 T HN 0.376 nan 8.240 nan 0.000 0.490 175 Y N 1.238 121.479 120.300 -0.099 0.000 2.429 175 Y HA 0.440 4.990 4.550 0.000 0.000 0.342 175 Y C 0.468 176.464 175.900 0.161 0.000 1.004 175 Y CA -1.194 56.830 58.100 -0.126 0.000 1.075 175 Y CB 1.513 39.728 38.460 -0.409 0.000 1.214 175 Y HN 0.835 nan 8.280 nan 0.000 0.455 176 D N 0.672 121.254 120.400 0.302 0.000 2.411 176 D HA 0.302 4.942 4.640 0.000 0.000 0.251 176 D C 0.991 177.579 176.300 0.479 0.000 1.201 176 D CA -0.260 53.934 54.000 0.324 0.000 0.996 176 D CB 0.775 41.686 40.800 0.186 0.000 1.101 176 D HN 0.570 nan 8.370 nan 0.000 0.504 177 A N 0.134 123.206 122.820 0.420 0.000 1.933 177 A HA -0.209 4.111 4.320 0.000 0.000 0.218 177 A C 1.678 179.383 177.584 0.201 0.000 1.175 177 A CA 1.697 53.967 52.037 0.387 0.000 0.628 177 A CB -0.732 18.440 19.000 0.287 0.000 0.814 177 A HN 0.588 nan 8.150 nan 0.000 0.444 178 D N -1.582 118.933 120.400 0.191 0.000 2.117 178 D HA -0.168 4.472 4.640 0.000 0.000 0.197 178 D C 1.570 177.955 176.300 0.141 0.000 0.987 178 D CA 1.194 55.275 54.000 0.135 0.000 0.829 178 D CB -0.378 40.501 40.800 0.133 0.000 0.961 178 D HN 0.752 nan 8.370 nan 0.000 0.460 179 W N 1.687 123.011 121.300 0.039 0.000 2.379 179 W HA -0.069 4.591 4.660 -0.000 0.000 0.307 179 W C 2.377 178.844 176.519 -0.088 0.000 1.200 179 W CA 2.120 59.477 57.345 0.020 0.000 1.297 179 W CB -0.233 29.305 29.460 0.131 0.000 1.140 179 W HN -0.052 nan 8.180 nan 0.000 0.507 180 A N 0.015 122.922 122.820 0.145 0.000 1.972 180 A HA -0.184 4.136 4.320 0.000 0.000 0.219 180 A C 1.871 179.267 177.584 -0.313 0.000 1.169 180 A CA 1.733 53.625 52.037 -0.242 0.000 0.635 180 A CB -1.023 17.542 19.000 -0.725 0.000 0.810 180 A HN 0.418 nan 8.150 nan 0.000 0.446 181 L N -0.329 120.782 121.223 -0.186 0.000 2.005 181 L HA 0.026 4.366 4.340 0.000 0.000 0.207 181 L C 2.674 179.422 176.870 -0.203 0.000 1.072 181 L CA 2.201 56.943 54.840 -0.163 0.000 0.744 181 L CB -0.936 41.077 42.059 -0.076 0.000 0.895 181 L HN 0.308 nan 8.230 nan 0.000 0.433 182 A N -0.446 122.239 122.820 -0.224 0.000 1.902 182 A HA -0.088 4.232 4.320 0.000 0.000 0.217 182 A C 2.349 179.711 177.584 -0.369 0.000 1.181 182 A CA 1.745 53.624 52.037 -0.263 0.000 0.623 182 A CB -1.142 17.703 19.000 -0.258 0.000 0.818 182 A HN 0.567 nan 8.150 nan 0.000 0.443 183 A N -2.064 120.420 122.820 -0.560 0.000 2.167 183 A HA 0.374 4.694 4.320 0.000 0.000 0.214 183 A C 1.925 179.273 177.584 -0.394 0.000 1.151 183 A CA 1.383 53.046 52.037 -0.623 0.000 0.735 183 A CB -0.866 17.482 19.000 -1.086 0.000 0.802 183 A HN 1.937 nan 8.150 nan 0.000 0.467 184 G N -1.786 106.820 108.800 -0.323 0.000 2.141 184 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 184 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 184 G C 0.723 175.474 174.900 -0.249 0.000 0.982 184 G CA 0.536 45.490 45.100 -0.244 0.000 0.662 184 G HN 0.689 nan 8.290 nan 0.000 0.527 185 L N 0.811 121.848 121.223 -0.311 0.000 2.093 185 L HA 0.369 4.710 4.340 0.000 0.000 0.208 185 L C 1.598 178.277 176.870 -0.319 0.000 1.085 185 L CA 2.221 56.870 54.840 -0.318 0.000 0.755 185 L CB -0.144 41.664 42.059 -0.419 0.000 0.904 185 L HN 0.644 nan 8.230 nan 0.000 0.435 186 I N -5.349 115.019 120.570 -0.337 0.000 2.846 186 I HA 0.376 4.546 4.170 0.000 0.000 0.307 186 I C 0.681 176.642 176.117 -0.260 0.000 1.053 186 I CA -0.807 60.319 61.300 -0.290 0.000 1.050 186 I CB 1.312 39.170 38.000 -0.236 0.000 1.239 186 I HN -0.169 nan 8.210 nan 0.000 0.439 187 N N 1.874 120.371 118.700 -0.338 0.000 2.220 187 N HA 0.112 4.852 4.740 0.000 0.000 0.182 187 N C 0.163 175.621 175.510 -0.087 0.000 1.023 187 N CA 0.945 53.837 53.050 -0.263 0.000 0.856 187 N CB 0.192 38.423 38.487 -0.427 0.000 0.997 187 N HN 0.569 nan 8.380 nan 0.000 0.429 188 R N -0.273 120.227 120.500 -0.000 0.000 2.739 188 R HA 0.523 4.863 4.340 0.000 0.000 0.271 188 R C -1.106 175.261 176.300 0.113 0.000 1.010 188 R CA -0.584 55.587 56.100 0.117 0.000 0.897 188 R CB 2.207 32.642 30.300 0.225 0.000 1.236 188 R HN -0.077 nan 8.270 nan 0.000 0.466 189 I N 3.007 123.611 120.570 0.056 0.000 2.354 189 I HA 0.375 4.545 4.170 0.000 0.000 0.292 189 I C -0.762 175.362 176.117 0.010 0.000 0.989 189 I CA -0.580 60.752 61.300 0.053 0.000 1.188 189 I CB 1.306 39.334 38.000 0.047 0.000 1.342 189 I HN 0.243 nan 8.210 nan 0.000 0.457 190 L N 7.819 129.045 121.223 0.006 0.000 2.362 190 L HA 0.557 4.897 4.340 0.000 0.000 0.271 190 L C -2.439 174.423 176.870 -0.013 0.000 1.002 190 L CA -1.762 53.047 54.840 -0.051 0.000 0.818 190 L CB 2.137 44.123 42.059 -0.122 0.000 1.298 190 L HN 0.289 nan 8.230 nan 0.000 0.420 191 P HA 0.006 nan 4.420 nan 0.000 0.268 191 P C 0.207 177.512 177.300 0.008 0.000 1.205 191 P CA -0.115 62.986 63.100 0.001 0.000 0.771 191 P CB 0.773 32.471 31.700 -0.004 0.000 0.858 192 E N 3.741 123.952 120.200 0.020 0.000 2.147 192 E HA -0.272 4.078 4.350 0.000 0.000 0.199 192 E C 1.748 178.362 176.600 0.022 0.000 1.005 192 E CA 2.331 58.747 56.400 0.027 0.000 0.810 192 E CB -0.817 28.903 29.700 0.033 0.000 0.736 192 E HN 0.466 nan 8.360 nan 0.000 0.460 193 A N -0.224 122.606 122.820 0.016 0.000 2.014 193 A HA 0.167 4.487 4.320 0.000 0.000 0.218 193 A C 2.202 179.791 177.584 0.010 0.000 1.163 193 A CA 1.611 53.657 52.037 0.014 0.000 0.652 193 A CB -0.357 18.650 19.000 0.012 0.000 0.808 193 A HN 0.344 nan 8.150 nan 0.000 0.449 194 A N -1.376 121.446 122.820 0.004 0.000 2.303 194 A HA 0.416 4.736 4.320 0.000 0.000 0.217 194 A C 1.739 179.324 177.584 0.002 0.000 1.205 194 A CA 0.538 52.576 52.037 0.002 0.000 0.875 194 A CB -0.302 18.693 19.000 -0.007 0.000 0.910 194 A HN 0.440 nan 8.150 nan 0.000 0.501 195 L N 0.457 121.679 121.223 -0.002 0.000 1.955 195 L HA -0.094 4.246 4.340 0.000 0.000 0.213 195 L C 2.543 179.412 176.870 -0.002 0.000 1.072 195 L CA 2.600 57.438 54.840 -0.002 0.000 0.755 195 L CB -0.818 41.250 42.059 0.015 0.000 0.888 195 L HN 0.309 nan 8.230 nan 0.000 0.432 196 A N -1.728 121.080 122.820 -0.020 0.000 2.125 196 A HA -0.175 4.145 4.320 0.000 0.000 0.219 196 A C 2.167 179.730 177.584 -0.035 0.000 1.156 196 A CA 2.068 54.073 52.037 -0.054 0.000 0.671 196 A CB -1.191 17.766 19.000 -0.072 0.000 0.794 196 A HN 0.696 nan 8.150 nan 0.000 0.459 197 T N -3.583 110.966 114.554 -0.010 0.000 2.894 197 T HA -0.067 4.283 4.350 0.000 0.000 0.258 197 T C 1.829 176.520 174.700 -0.015 0.000 1.043 197 T CA 1.362 63.456 62.100 -0.010 0.000 1.141 197 T CB -0.561 68.307 68.868 0.000 0.000 0.873 197 T HN 0.634 nan 8.240 nan 0.000 0.449 198 H N 1.082 120.088 119.070 -0.106 0.000 2.353 198 H HA 0.057 4.613 4.556 0.000 0.000 0.300 198 H C 2.010 177.213 175.328 -0.207 0.000 1.090 198 H CA 1.538 57.492 56.048 -0.156 0.000 1.327 198 H CB -0.442 29.208 29.762 -0.188 0.000 1.383 198 H HN 0.164 nan 8.280 nan 0.000 0.508 199 V N 0.493 120.361 119.914 -0.077 0.000 2.358 199 V HA -0.240 3.880 4.120 0.000 0.000 0.246 199 V C 2.670 178.705 176.094 -0.098 0.000 1.047 199 V CA 1.632 63.865 62.300 -0.112 0.000 1.035 199 V CB -1.107 30.697 31.823 -0.031 0.000 0.658 199 V HN 0.684 nan 8.190 nan 0.000 0.452 200 A N -0.263 122.509 122.820 -0.079 0.000 1.969 200 A HA -0.203 4.117 4.320 0.000 0.000 0.218 200 A C 1.946 179.481 177.584 -0.082 0.000 1.169 200 A CA 1.868 53.867 52.037 -0.063 0.000 0.635 200 A CB -0.436 18.536 19.000 -0.047 0.000 0.810 200 A HN 0.560 nan 8.150 nan 0.000 0.445 201 D N -0.601 119.723 120.400 -0.126 0.000 2.183 201 D HA -0.029 4.611 4.640 0.000 0.000 0.205 201 D C 1.882 178.075 176.300 -0.178 0.000 0.962 201 D CA 0.728 54.642 54.000 -0.144 0.000 0.849 201 D CB -0.252 40.452 40.800 -0.160 0.000 0.978 201 D HN 0.416 nan 8.370 nan 0.000 0.488 202 L N 0.694 121.760 121.223 -0.261 0.000 2.056 202 L HA -0.057 4.283 4.340 0.000 0.000 0.207 202 L C 2.163 178.970 176.870 -0.104 0.000 1.078 202 L CA 1.276 55.974 54.840 -0.238 0.000 0.749 202 L CB -0.108 41.743 42.059 -0.347 0.000 0.901 202 L HN -0.062 nan 8.230 nan 0.000 0.433 203 A N -0.613 122.163 122.820 -0.073 0.000 1.929 203 A HA -0.022 4.298 4.320 0.000 0.000 0.216 203 A C 2.258 179.834 177.584 -0.013 0.000 1.176 203 A CA 1.237 53.264 52.037 -0.016 0.000 0.628 203 A CB -1.264 17.736 19.000 -0.000 0.000 0.816 203 A HN 0.507 nan 8.150 nan 0.000 0.444 204 G N -0.514 108.265 108.800 -0.036 0.000 2.408 204 G HA2 0.078 4.038 3.960 0.000 0.000 0.217 204 G HA3 0.078 4.038 3.960 0.000 0.000 0.217 204 G C 1.689 176.576 174.900 -0.021 0.000 1.150 204 G CA 1.222 46.305 45.100 -0.028 0.000 0.776 204 G HN 0.711 nan 8.290 nan 0.000 0.542 205 A N 0.560 123.356 122.820 -0.040 0.000 1.898 205 A HA 0.138 4.458 4.320 0.000 0.000 0.216 205 A C 2.397 179.973 177.584 -0.013 0.000 1.181 205 A CA 1.098 53.113 52.037 -0.036 0.000 0.620 205 A CB -0.418 18.545 19.000 -0.061 0.000 0.819 205 A HN 0.336 nan 8.150 nan 0.000 0.442 206 L N -0.827 120.392 121.223 -0.007 0.000 2.083 206 L HA -0.171 4.169 4.340 0.000 0.000 0.209 206 L C 2.959 179.855 176.870 0.044 0.000 1.083 206 L CA 1.005 55.851 54.840 0.010 0.000 0.752 206 L CB -0.309 41.761 42.059 0.018 0.000 0.899 206 L HN 0.441 nan 8.230 nan 0.000 0.433 207 A N -0.628 122.238 122.820 0.077 0.000 2.066 207 A HA 0.026 4.346 4.320 0.000 0.000 0.218 207 A C 2.314 180.032 177.584 0.223 0.000 1.157 207 A CA 1.227 53.378 52.037 0.190 0.000 0.670 207 A CB -0.414 18.651 19.000 0.108 0.000 0.804 207 A HN 0.380 nan 8.150 nan 0.000 0.453 208 A N -0.598 122.277 122.820 0.092 0.000 2.169 208 A HA 0.156 4.476 4.320 0.000 0.000 0.212 208 A C 1.298 178.905 177.584 0.038 0.000 1.153 208 A CA -0.152 51.923 52.037 0.063 0.000 0.756 208 A CB -0.083 18.929 19.000 0.021 0.000 0.813 208 A HN 0.342 nan 8.150 nan 0.000 0.471 209 R N 0.443 120.953 120.500 0.018 0.000 2.707 209 R HA 0.079 4.419 4.340 0.000 0.000 0.270 209 R C -0.361 175.909 176.300 -0.049 0.000 1.083 209 R CA -0.560 55.524 56.100 -0.025 0.000 1.182 209 R CB -0.187 30.088 30.300 -0.043 0.000 1.084 209 R HN 0.269 nan 8.270 nan 0.000 0.528 210 N N 2.307 120.965 118.700 -0.071 0.000 2.406 210 N HA -0.067 4.673 4.740 0.000 0.000 0.265 210 N C 0.812 176.251 175.510 -0.119 0.000 1.203 210 N CA 0.292 53.291 53.050 -0.086 0.000 0.945 210 N CB 0.646 39.081 38.487 -0.087 0.000 1.165 210 N HN 0.260 nan 8.380 nan 0.000 0.485 211 Q N 2.904 122.608 119.800 -0.159 0.000 2.061 211 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 211 Q C 1.630 177.545 176.000 -0.141 0.000 0.984 211 Q CA 1.765 57.444 55.803 -0.207 0.000 0.846 211 Q CB -0.619 27.883 28.738 -0.395 0.000 0.902 211 Q HN 0.757 nan 8.270 nan 0.000 0.421 212 A N 1.443 124.202 122.820 -0.103 0.000 1.883 212 A HA -0.152 4.168 4.320 0.000 0.000 0.217 212 A C -0.354 177.214 177.584 -0.028 0.000 1.186 212 A CA 1.584 53.590 52.037 -0.052 0.000 0.624 212 A CB -1.547 17.438 19.000 -0.026 0.000 0.822 212 A HN 0.295 nan 8.150 nan 0.000 0.444 213 P HA -0.044 nan 4.420 nan 0.000 0.222 213 P C 1.582 178.744 177.300 -0.230 0.000 1.153 213 P CA 0.526 63.537 63.100 -0.149 0.000 0.798 213 P CB 0.008 31.522 31.700 -0.309 0.000 0.796 214 L N -0.237 120.887 121.223 -0.164 0.000 2.027 214 L HA -0.090 4.250 4.340 0.000 0.000 0.206 214 L C 2.314 179.144 176.870 -0.066 0.000 1.074 214 L CA 1.876 56.642 54.840 -0.124 0.000 0.745 214 L CB -0.568 41.428 42.059 -0.106 0.000 0.898 214 L HN -0.239 nan 8.230 nan 0.000 0.433 215 R N -0.901 119.568 120.500 -0.052 0.000 2.075 215 R HA -0.125 4.215 4.340 0.000 0.000 0.232 215 R C 2.482 178.785 176.300 0.005 0.000 1.126 215 R CA 1.475 57.560 56.100 -0.025 0.000 0.963 215 R CB -0.464 29.817 30.300 -0.032 0.000 0.858 215 R HN 0.334 nan 8.270 nan 0.000 0.435 216 R N 0.379 120.900 120.500 0.035 0.000 2.115 216 R HA -0.085 4.255 4.340 0.000 0.000 0.230 216 R C 2.100 178.478 176.300 0.130 0.000 1.111 216 R CA 1.473 57.627 56.100 0.091 0.000 0.976 216 R CB -0.208 30.189 30.300 0.162 0.000 0.870 216 R HN 0.321 nan 8.270 nan 0.000 0.445 217 G N 0.736 109.606 108.800 0.117 0.000 2.396 217 G HA2 -0.195 3.765 3.960 0.000 0.000 0.214 217 G HA3 -0.195 3.765 3.960 0.000 0.000 0.214 217 G C 1.361 176.286 174.900 0.042 0.000 1.166 217 G CA 0.103 45.276 45.100 0.122 0.000 0.793 217 G HN 0.293 nan 8.290 nan 0.000 0.533 218 L N 0.146 121.370 121.223 0.002 0.000 2.093 218 L HA 0.091 4.431 4.340 0.000 0.000 0.208 218 L C 2.724 179.570 176.870 -0.040 0.000 1.085 218 L CA 1.840 56.667 54.840 -0.022 0.000 0.755 218 L CB -0.164 41.886 42.059 -0.016 0.000 0.904 218 L HN 0.401 nan 8.230 nan 0.000 0.435 219 E N -0.943 119.242 120.200 -0.025 0.000 2.077 219 E HA -0.226 4.124 4.350 0.000 0.000 0.193 219 E C 1.815 178.369 176.600 -0.077 0.000 0.989 219 E CA 1.883 58.256 56.400 -0.045 0.000 0.800 219 E CB 0.010 29.697 29.700 -0.021 0.000 0.746 219 E HN 0.468 nan 8.360 nan 0.000 0.452 220 T N 1.332 115.861 114.554 -0.040 0.000 2.821 220 T HA -0.129 4.221 4.350 0.000 0.000 0.267 220 T C 1.727 176.306 174.700 -0.201 0.000 1.046 220 T CA 0.956 63.036 62.100 -0.033 0.000 1.139 220 T CB -0.209 68.701 68.868 0.069 0.000 0.871 220 T HN 0.121 nan 8.240 nan 0.000 0.454 221 L N 2.001 123.071 121.223 -0.255 0.000 2.083 221 L HA -0.012 4.328 4.340 0.000 0.000 0.209 221 L C 1.877 178.425 176.870 -0.536 0.000 1.083 221 L CA 1.645 56.158 54.840 -0.545 0.000 0.752 221 L CB -0.755 41.181 42.059 -0.206 0.000 0.899 221 L HN 0.083 nan 8.230 nan 0.000 0.433 222 N N -0.195 118.340 118.700 -0.274 0.000 2.142 222 N HA -0.127 4.613 4.740 0.000 0.000 0.186 222 N C 1.965 177.351 175.510 -0.207 0.000 1.023 222 N CA 1.302 54.242 53.050 -0.184 0.000 0.852 222 N CB -0.222 38.202 38.487 -0.105 0.000 0.998 222 N HN 0.394 nan 8.380 nan 0.000 0.424 223 R N 0.061 120.426 120.500 -0.226 0.000 2.062 223 R HA -0.086 4.254 4.340 0.000 0.000 0.229 223 R C 2.016 178.271 176.300 -0.075 0.000 1.128 223 R CA 1.351 57.356 56.100 -0.158 0.000 0.960 223 R CB -0.456 29.773 30.300 -0.119 0.000 0.855 223 R HN 0.525 nan 8.270 nan 0.000 0.432 224 H N -0.118 118.916 119.070 -0.061 0.000 2.545 224 H HA 0.007 4.563 4.556 -0.000 0.000 0.282 224 H C 1.567 176.856 175.328 -0.064 0.000 1.020 224 H CA 0.853 56.861 56.048 -0.067 0.000 1.243 224 H CB -0.456 29.255 29.762 -0.086 0.000 1.377 224 H HN 0.143 nan 8.280 nan 0.000 0.581 225 L N 0.042 121.283 121.223 0.031 0.000 2.465 225 L HA 0.025 4.365 4.340 0.000 0.000 0.224 225 L C 1.036 177.925 176.870 0.031 0.000 1.145 225 L CA 0.981 55.852 54.840 0.051 0.000 0.834 225 L CB -0.014 42.024 42.059 -0.034 0.000 0.944 225 L HN 0.384 nan 8.230 nan 0.000 0.451 226 E N -0.265 119.947 120.200 0.021 0.000 2.585 226 E HA 0.301 4.651 4.350 0.000 0.000 0.206 226 E C -0.493 176.119 176.600 0.020 0.000 1.007 226 E CA -0.102 56.309 56.400 0.018 0.000 1.028 226 E CB 0.625 30.334 29.700 0.015 0.000 1.087 226 E HN 0.301 nan 8.360 nan 0.000 0.455 227 L N 0.671 121.911 121.223 0.028 0.000 2.393 227 L HA 0.504 4.844 4.340 0.000 0.000 0.260 227 L C -2.437 174.436 176.870 0.005 0.000 1.002 227 L CA -2.360 52.491 54.840 0.019 0.000 0.818 227 L CB 2.024 44.099 42.059 0.026 0.000 1.369 227 L HN -0.120 nan 8.230 nan 0.000 0.412 228 P HA 0.142 nan 4.420 nan 0.000 0.272 228 P C 0.881 178.168 177.300 -0.021 0.000 1.223 228 P CA -0.447 62.650 63.100 -0.005 0.000 0.784 228 P CB 0.848 32.551 31.700 0.005 0.000 0.923 229 L N 0.978 122.186 121.223 -0.026 0.000 2.021 229 L HA -0.278 4.062 4.340 0.000 0.000 0.215 229 L C 2.153 179.038 176.870 0.024 0.000 1.074 229 L CA 2.006 56.820 54.840 -0.044 0.000 0.760 229 L CB -0.326 41.740 42.059 0.011 0.000 0.889 229 L HN 0.603 nan 8.230 nan 0.000 0.433 230 E N -0.662 119.576 120.200 0.063 0.000 2.077 230 E HA -0.273 4.077 4.350 0.000 0.000 0.193 230 E C 2.059 178.704 176.600 0.074 0.000 0.989 230 E CA 1.357 57.812 56.400 0.092 0.000 0.800 230 E CB 0.077 29.809 29.700 0.052 0.000 0.746 230 E HN 0.588 nan 8.360 nan 0.000 0.452 231 Q N -0.886 118.934 119.800 0.033 0.000 2.398 231 Q HA 0.077 4.417 4.340 0.000 0.000 0.204 231 Q C 1.864 177.868 176.000 0.007 0.000 0.932 231 Q CA 0.545 56.362 55.803 0.024 0.000 0.916 231 Q CB 0.423 29.171 28.738 0.016 0.000 1.024 231 Q HN 0.254 nan 8.270 nan 0.000 0.504 232 A N -0.069 122.725 122.820 -0.044 0.000 1.929 232 A HA -0.141 4.179 4.320 0.000 0.000 0.216 232 A C 1.414 178.884 177.584 -0.191 0.000 1.176 232 A CA 0.897 52.849 52.037 -0.141 0.000 0.628 232 A CB -0.412 18.411 19.000 -0.296 0.000 0.816 232 A HN 0.297 nan 8.150 nan 0.000 0.444 233 Y N -0.152 120.094 120.300 -0.091 0.000 2.373 233 Y HA 0.069 4.619 4.550 -0.000 0.000 0.293 233 Y C 2.767 178.638 175.900 -0.048 0.000 1.129 233 Y CA 0.295 58.347 58.100 -0.080 0.000 1.226 233 Y CB -0.421 37.998 38.460 -0.068 0.000 1.000 233 Y HN 0.332 nan 8.280 nan 0.000 0.549 234 A N -0.733 122.158 122.820 0.119 0.000 1.929 234 A HA -0.110 4.210 4.320 0.000 0.000 0.216 234 A C 2.147 179.758 177.584 0.044 0.000 1.176 234 A CA 1.378 53.455 52.037 0.065 0.000 0.628 234 A CB -0.833 18.193 19.000 0.044 0.000 0.816 234 A HN 0.420 nan 8.150 nan 0.000 0.444 235 L N -0.697 120.549 121.223 0.039 0.000 2.095 235 L HA 0.144 4.484 4.340 0.000 0.000 0.204 235 L C 2.576 179.470 176.870 0.040 0.000 1.080 235 L CA 1.923 56.783 54.840 0.034 0.000 0.759 235 L CB -0.475 41.608 42.059 0.040 0.000 0.914 235 L HN 0.268 nan 8.230 nan 0.000 0.439 236 A N -1.526 121.323 122.820 0.049 0.000 1.968 236 A HA -0.106 4.214 4.320 0.000 0.000 0.217 236 A C 2.185 179.805 177.584 0.060 0.000 1.169 236 A CA 1.826 53.900 52.037 0.062 0.000 0.638 236 A CB -1.033 17.983 19.000 0.027 0.000 0.812 236 A HN 0.493 nan 8.150 nan 0.000 0.446 237 T N 0.897 115.495 114.554 0.073 0.000 2.708 237 T HA -0.075 4.275 4.350 0.000 0.000 0.266 237 T C -0.163 174.536 174.700 -0.001 0.000 1.037 237 T CA 1.871 63.998 62.100 0.046 0.000 1.146 237 T CB -1.159 67.733 68.868 0.040 0.000 0.865 237 T HN 0.416 nan 8.240 nan 0.000 0.435 238 P HA 0.095 nan 4.420 nan 0.000 0.223 238 P C 0.505 177.765 177.300 -0.066 0.000 1.151 238 P CA 0.389 63.472 63.100 -0.028 0.000 0.787 238 P CB -0.073 31.617 31.700 -0.017 0.000 0.788 242 E N 0.187 120.359 120.200 -0.047 0.000 2.150 242 E HA -0.208 4.142 4.350 0.000 0.000 0.193 242 E C 2.017 178.652 176.600 0.058 0.000 0.985 242 E CA 1.564 57.944 56.400 -0.032 0.000 0.814 242 E CB 0.043 29.682 29.700 -0.101 0.000 0.752 242 E HN 0.723 nan 8.360 nan 0.000 0.466 243 H N -0.830 118.311 119.070 0.118 0.000 2.389 243 H HA -0.031 4.525 4.556 0.000 0.000 0.299 243 H C 0.644 175.946 175.328 -0.042 0.000 1.081 243 H CA 0.668 56.733 56.048 0.028 0.000 1.345 243 H CB -0.445 29.321 29.762 0.007 0.000 1.393 243 H HN 0.071 nan 8.280 nan 0.000 0.520 247 P HA 0.454 nan 4.420 nan 0.000 0.259 247 P C -0.414 176.881 177.300 -0.009 0.000 1.635 247 P CA 0.191 63.292 63.100 0.002 0.000 1.199 247 P CB 0.522 32.224 31.700 0.003 0.000 1.850 248 G N 0.000 108.790 108.800 -0.017 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 45.083 45.100 -0.029 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925