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_C DATA FIRST_RESID 9 DATA SEQUENCE LLGEVLSEGV LTLTLGRAPA HPLSRAXIAA LHDALRRAXG DDHVHVLVIH DATA SEQUENCE GPGRIFCAGH DLKEIGXXXX XXDEGRAFVT 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 0.000 176.876 176.870 0.009 0.000 1.165 9 L CA 0.000 54.847 54.840 0.011 0.000 0.813 9 L CB 0.000 42.065 42.059 0.010 0.000 0.961 10 L N 1.906 123.133 121.223 0.007 0.000 2.562 10 L HA 0.761 5.101 4.340 0.001 0.000 0.266 10 L C -0.322 176.550 176.870 0.004 0.000 0.949 10 L CA -0.345 54.496 54.840 0.001 0.000 0.879 10 L CB 2.094 44.155 42.059 0.005 0.000 1.278 10 L HN 0.754 nan 8.230 nan 0.000 0.404 11 G N 3.074 111.874 108.800 -0.000 0.000 2.322 11 G HA2 0.575 4.535 3.960 0.001 0.000 0.309 11 G HA3 0.575 4.535 3.960 0.001 0.000 0.309 11 G C -0.982 173.925 174.900 0.012 0.000 1.121 11 G CA -0.248 44.855 45.100 0.006 0.000 0.886 11 G HN 0.646 nan 8.290 nan 0.000 0.447 12 E N 1.077 121.286 120.200 0.014 0.000 2.246 12 E HA 0.540 4.891 4.350 0.001 0.000 0.266 12 E C -1.442 175.166 176.600 0.013 0.000 0.880 12 E CA -0.921 55.490 56.400 0.018 0.000 0.762 12 E CB 2.520 32.231 29.700 0.019 0.000 1.180 12 E HN 0.169 nan 8.360 nan 0.000 0.416 13 V N 3.639 123.561 119.914 0.015 0.000 2.483 13 V HA 0.268 4.389 4.120 0.001 0.000 0.297 13 V C -0.773 175.321 176.094 -0.001 0.000 1.027 13 V CA -0.880 61.423 62.300 0.006 0.000 0.855 13 V CB 1.448 33.277 31.823 0.010 0.000 0.995 13 V HN 0.691 nan 8.190 nan 0.000 0.424 14 L N 4.250 125.464 121.223 -0.016 0.000 2.289 14 L HA 0.853 5.193 4.340 0.001 0.000 0.285 14 L C -0.015 176.827 176.870 -0.046 0.000 1.049 14 L CA 0.712 55.533 54.840 -0.031 0.000 0.804 14 L CB 1.644 43.676 42.059 -0.045 0.000 1.195 14 L HN 0.718 nan 8.230 nan 0.000 0.428 15 S N 3.602 119.274 115.700 -0.047 0.000 2.626 15 S HA 0.413 4.884 4.470 0.001 0.000 0.275 15 S C -0.583 173.984 174.600 -0.055 0.000 1.175 15 S CA -0.363 57.807 58.200 -0.051 0.000 0.982 15 S CB 0.482 63.662 63.200 -0.033 0.000 1.093 15 S HN 0.800 nan 8.310 nan 0.000 0.472 16 E N 2.700 122.859 120.200 -0.068 0.000 2.476 16 E HA -0.229 4.122 4.350 0.001 0.000 0.251 16 E C 0.829 177.373 176.600 -0.093 0.000 1.130 16 E CA 0.863 57.224 56.400 -0.065 0.000 0.736 16 E CB -1.698 27.978 29.700 -0.039 0.000 1.298 16 E HN 1.584 nan 8.360 nan 0.000 0.400 17 G N -1.548 107.158 108.800 -0.156 0.000 2.179 17 G HA2 -0.338 3.622 3.960 0.001 0.000 0.260 17 G HA3 -0.338 3.622 3.960 0.001 0.000 0.260 17 G C 0.272 175.113 174.900 -0.099 0.000 0.977 17 G CA 0.170 45.110 45.100 -0.266 0.000 0.641 17 G HN 0.432 nan 8.290 nan 0.000 0.533 18 V N 1.215 121.100 119.914 -0.049 0.000 2.347 18 V HA 0.640 4.760 4.120 0.001 0.000 0.280 18 V C 0.168 176.259 176.094 -0.004 0.000 1.021 18 V CA -0.672 61.624 62.300 -0.007 0.000 0.847 18 V CB 1.575 33.395 31.823 -0.005 0.000 0.990 18 V HN 0.418 nan 8.190 nan 0.000 0.444 19 L N 5.491 126.723 121.223 0.015 0.000 2.272 19 L HA 0.513 4.853 4.340 0.001 0.000 0.284 19 L C 0.408 177.299 176.870 0.034 0.000 1.045 19 L CA 0.608 55.460 54.840 0.021 0.000 0.842 19 L CB 1.170 43.247 42.059 0.029 0.000 1.224 19 L HN 0.654 nan 8.230 nan 0.000 0.430 20 T N 6.639 121.213 114.554 0.033 0.000 2.729 20 T HA 0.391 4.742 4.350 0.001 0.000 0.296 20 T C 0.100 174.835 174.700 0.058 0.000 0.928 20 T CA -0.085 62.046 62.100 0.052 0.000 1.045 20 T CB 0.033 68.933 68.868 0.053 0.000 0.902 20 T HN 0.388 nan 8.240 nan 0.000 0.500 21 L N 4.248 125.510 121.223 0.065 0.000 2.261 21 L HA 0.324 4.664 4.340 0.001 0.000 0.289 21 L C 0.640 177.540 176.870 0.049 0.000 1.059 21 L CA -0.543 54.325 54.840 0.047 0.000 0.816 21 L CB 0.467 42.549 42.059 0.039 0.000 1.191 21 L HN 0.523 nan 8.230 nan 0.000 0.431 22 T N 4.325 118.892 114.554 0.022 0.000 2.733 22 T HA 0.375 4.726 4.350 0.001 0.000 0.294 22 T C 0.059 174.699 174.700 -0.099 0.000 0.956 22 T CA -0.546 61.534 62.100 -0.033 0.000 0.987 22 T CB 0.950 69.807 68.868 -0.019 0.000 0.920 22 T HN 0.119 nan 8.240 nan 0.000 0.470 23 L N 3.708 124.800 121.223 -0.220 0.000 2.455 23 L HA 0.442 4.782 4.340 0.001 0.000 0.272 23 L C 1.166 177.981 176.870 -0.092 0.000 1.174 23 L CA 0.617 55.323 54.840 -0.224 0.000 0.869 23 L CB 0.264 42.055 42.059 -0.447 0.000 1.130 23 L HN 0.797 nan 8.230 nan 0.000 0.474 24 G N 1.566 110.382 108.800 0.027 0.000 2.641 24 G HA2 0.429 4.389 3.960 0.001 0.000 0.239 24 G HA3 0.429 4.389 3.960 0.001 0.000 0.239 24 G C -0.073 174.914 174.900 0.144 0.000 1.402 24 G CA -0.834 44.316 45.100 0.084 0.000 1.046 24 G HN 0.587 nan 8.290 nan 0.000 0.565 25 R N -1.720 118.806 120.500 0.043 0.000 3.336 25 R HA -0.107 4.233 4.340 0.001 0.000 0.260 25 R C 0.576 176.803 176.300 -0.122 0.000 1.032 25 R CA 0.435 56.525 56.100 -0.016 0.000 0.693 25 R CB -1.903 28.394 30.300 -0.005 0.000 1.134 25 R HN 1.042 nan 8.270 nan 0.000 0.433 26 A N 0.974 123.702 122.820 -0.154 0.000 2.520 26 A HA 0.254 4.575 4.320 0.001 0.000 0.235 26 A C -0.316 177.125 177.584 -0.239 0.000 1.065 26 A CA -0.258 51.581 52.037 -0.330 0.000 0.764 26 A CB 0.149 19.063 19.000 -0.143 0.000 1.002 26 A HN 0.414 nan 8.150 nan 0.000 0.502 27 P HA 0.113 nan 4.420 nan 0.000 0.234 27 P C 1.065 178.064 177.300 -0.501 0.000 1.175 27 P CA 1.101 63.986 63.100 -0.358 0.000 0.801 27 P CB 0.308 31.906 31.700 -0.170 0.000 0.891 28 A N 0.095 122.702 122.820 -0.354 0.000 2.016 28 A HA -0.092 4.228 4.320 0.001 0.000 0.217 28 A C 0.678 178.152 177.584 -0.182 0.000 1.162 28 A CA 0.531 52.436 52.037 -0.220 0.000 0.662 28 A CB -1.294 17.641 19.000 -0.108 0.000 0.812 28 A HN 0.305 nan 8.150 nan 0.000 0.450 29 H N -2.154 116.865 119.070 -0.085 0.000 2.677 29 H HA -0.093 4.463 4.556 0.001 0.000 0.321 29 H C -2.353 172.914 175.328 -0.102 0.000 1.171 29 H CA 0.695 56.673 56.048 -0.115 0.000 1.139 29 H CB -2.501 27.144 29.762 -0.194 0.000 1.515 29 H HN 0.371 nan 8.280 nan 0.000 0.423 30 P HA -0.002 nan 4.420 nan 0.000 0.264 30 P C 0.825 178.129 177.300 0.007 0.000 1.183 30 P CA 0.032 63.135 63.100 0.005 0.000 0.763 30 P CB 0.657 32.365 31.700 0.014 0.000 0.807 31 L N 2.460 123.676 121.223 -0.012 0.000 2.423 31 L HA 0.111 4.451 4.340 0.001 0.000 0.249 31 L C 1.065 177.991 176.870 0.094 0.000 1.276 31 L CA -0.237 54.595 54.840 -0.013 0.000 1.199 31 L CB -0.795 41.181 42.059 -0.138 0.000 1.407 31 L HN 0.459 nan 8.230 nan 0.000 0.410 32 S N -0.294 115.455 115.700 0.081 0.000 2.634 32 S HA 0.164 4.634 4.470 0.001 0.000 0.261 32 S C 1.163 175.812 174.600 0.082 0.000 1.271 32 S CA -0.658 57.602 58.200 0.100 0.000 0.985 32 S CB 1.361 64.607 63.200 0.077 0.000 0.968 32 S HN 0.481 nan 8.310 nan 0.000 0.568 33 R N 0.840 121.384 120.500 0.073 0.000 2.120 33 R HA 0.110 4.450 4.340 0.001 0.000 0.234 33 R C 1.102 177.430 176.300 0.047 0.000 1.123 33 R CA 1.362 57.482 56.100 0.034 0.000 0.975 33 R CB -1.468 28.862 30.300 0.050 0.000 0.866 33 R HN 0.835 nan 8.270 nan 0.000 0.446 37 A N 1.089 123.954 122.820 0.075 0.000 1.968 37 A HA 0.162 4.482 4.320 0.001 0.000 0.217 37 A C 2.304 179.936 177.584 0.079 0.000 1.169 37 A CA 1.986 54.072 52.037 0.082 0.000 0.638 37 A CB -0.460 18.570 19.000 0.050 0.000 0.812 37 A HN 0.427 nan 8.150 nan 0.000 0.446 38 A N -0.238 122.617 122.820 0.059 0.000 1.897 38 A HA 0.047 4.368 4.320 0.001 0.000 0.215 38 A C 2.117 179.736 177.584 0.059 0.000 1.181 38 A CA 1.306 53.371 52.037 0.048 0.000 0.620 38 A CB -0.545 18.474 19.000 0.031 0.000 0.821 38 A HN 0.439 nan 8.150 nan 0.000 0.443 39 L N -1.472 119.785 121.223 0.057 0.000 2.141 39 L HA -0.162 4.178 4.340 0.001 0.000 0.209 39 L C 2.680 179.606 176.870 0.093 0.000 1.094 39 L CA 1.254 56.123 54.840 0.049 0.000 0.763 39 L CB -0.491 41.576 42.059 0.013 0.000 0.908 39 L HN 0.489 nan 8.230 nan 0.000 0.437 40 H N 0.120 119.200 119.070 0.017 0.000 2.403 40 H HA -0.108 4.448 4.556 0.001 0.000 0.298 40 H C 1.753 177.093 175.328 0.020 0.000 1.059 40 H CA 1.213 57.272 56.048 0.019 0.000 1.363 40 H CB 0.129 29.902 29.762 0.018 0.000 1.410 40 H HN 0.260 nan 8.280 nan 0.000 0.528 41 D N 0.064 120.549 120.400 0.142 0.000 2.117 41 D HA -0.058 4.582 4.640 0.001 0.000 0.198 41 D C 2.102 178.443 176.300 0.070 0.000 0.982 41 D CA 1.211 55.248 54.000 0.063 0.000 0.828 41 D CB -0.303 40.519 40.800 0.037 0.000 0.967 41 D HN 0.405 nan 8.370 nan 0.000 0.464 42 A N 0.438 123.303 122.820 0.075 0.000 2.067 42 A HA -0.038 4.282 4.320 0.001 0.000 0.219 42 A C 2.192 179.820 177.584 0.072 0.000 1.158 42 A CA 0.551 52.624 52.037 0.061 0.000 0.661 42 A CB -0.410 18.619 19.000 0.049 0.000 0.801 42 A HN 0.217 nan 8.150 nan 0.000 0.452 43 L N -1.400 119.884 121.223 0.101 0.000 2.168 43 L HA -0.018 4.322 4.340 0.001 0.000 0.203 43 L C 2.762 179.700 176.870 0.113 0.000 1.078 43 L CA 0.677 55.581 54.840 0.106 0.000 0.780 43 L CB -0.296 41.834 42.059 0.118 0.000 0.939 43 L HN 0.369 nan 8.230 nan 0.000 0.451 44 R N -0.210 120.368 120.500 0.129 0.000 2.073 44 R HA -0.085 4.256 4.340 0.001 0.000 0.234 44 R C 0.633 176.968 176.300 0.059 0.000 1.134 44 R CA 0.808 56.958 56.100 0.083 0.000 0.952 44 R CB -0.163 30.157 30.300 0.033 0.000 0.850 44 R HN 0.323 nan 8.270 nan 0.000 0.433 45 R N 0.463 120.995 120.500 0.054 0.000 2.441 45 R HA 0.427 4.768 4.340 0.001 0.000 0.284 45 R C 0.000 176.334 176.300 0.057 0.000 1.070 45 R CA 0.349 56.477 56.100 0.047 0.000 1.047 45 R CB 1.241 31.565 30.300 0.041 0.000 1.016 45 R HN 0.297 nan 8.270 nan 0.000 0.477 49 D N 0.718 121.149 120.400 0.052 0.000 2.425 49 D HA 0.388 5.028 4.640 0.001 0.000 0.240 49 D C 0.674 177.015 176.300 0.068 0.000 1.080 49 D CA -0.563 53.473 54.000 0.059 0.000 0.836 49 D CB 1.374 42.223 40.800 0.081 0.000 1.125 49 D HN -0.099 nan 8.370 nan 0.000 0.525 50 D N 1.798 122.212 120.400 0.023 0.000 2.218 50 D HA -0.171 4.469 4.640 0.001 0.000 0.204 50 D C 1.267 177.628 176.300 0.100 0.000 0.976 50 D CA 0.876 54.892 54.000 0.027 0.000 0.853 50 D CB 0.107 40.871 40.800 -0.059 0.000 0.939 50 D HN 0.589 nan 8.370 nan 0.000 0.481 51 H N -0.081 119.032 119.070 0.072 0.000 2.491 51 H HA 0.027 4.583 4.556 0.001 0.000 0.290 51 H C 0.323 175.593 175.328 -0.098 0.000 1.050 51 H CA 0.316 56.350 56.048 -0.023 0.000 1.309 51 H CB 0.213 29.955 29.762 -0.033 0.000 1.392 51 H HN -0.034 nan 8.280 nan 0.000 0.554 52 V N 1.530 121.531 119.914 0.146 0.000 2.364 52 V HA 0.069 4.190 4.120 0.001 0.000 0.272 52 V C 0.704 176.946 176.094 0.247 0.000 1.036 52 V CA -0.052 62.312 62.300 0.107 0.000 0.880 52 V CB 1.260 33.139 31.823 0.093 0.000 0.991 52 V HN 0.443 nan 8.190 nan 0.000 0.460 53 H N 2.580 121.677 119.070 0.044 0.000 2.430 53 H HA 0.343 4.899 4.556 0.001 0.000 0.297 53 H C -0.041 175.303 175.328 0.026 0.000 1.016 53 H CA 0.143 56.209 56.048 0.030 0.000 1.294 53 H CB 1.284 31.060 29.762 0.024 0.000 1.465 53 H HN 0.431 nan 8.280 nan 0.000 0.547 54 V N 2.721 122.729 119.914 0.156 0.000 2.735 54 V HA 0.211 4.331 4.120 0.001 0.000 0.310 54 V C -0.707 175.430 176.094 0.072 0.000 1.061 54 V CA -0.798 61.559 62.300 0.095 0.000 0.913 54 V CB 2.964 34.832 31.823 0.076 0.000 1.005 54 V HN 0.175 nan 8.190 nan 0.000 0.428 55 L N 3.962 125.226 121.223 0.068 0.000 2.325 55 L HA 0.677 5.017 4.340 0.001 0.000 0.278 55 L C -0.466 176.445 176.870 0.068 0.000 1.023 55 L CA -0.477 54.401 54.840 0.064 0.000 0.811 55 L CB 1.855 43.952 42.059 0.064 0.000 1.249 55 L HN 0.400 nan 8.230 nan 0.000 0.431 56 V N 4.754 124.710 119.914 0.069 0.000 2.443 56 V HA 0.438 4.558 4.120 0.001 0.000 0.293 56 V C 0.066 176.223 176.094 0.106 0.000 1.021 56 V CA -0.415 61.934 62.300 0.082 0.000 0.848 56 V CB 2.364 34.221 31.823 0.056 0.000 0.998 56 V HN 0.502 nan 8.190 nan 0.000 0.424 57 I N 5.199 125.854 120.570 0.143 0.000 2.297 57 I HA 0.391 4.562 4.170 0.001 0.000 0.291 57 I C -0.392 175.906 176.117 0.301 0.000 1.033 57 I CA -0.332 61.073 61.300 0.175 0.000 1.253 57 I CB 0.806 38.910 38.000 0.174 0.000 1.396 57 I HN 0.608 nan 8.210 nan 0.000 0.476 58 H N 4.863 123.986 119.070 0.090 0.000 2.529 58 H HA 0.683 5.240 4.556 0.001 0.000 0.348 58 H C -0.287 174.960 175.328 -0.135 0.000 1.152 58 H CA -1.366 54.742 56.048 0.101 0.000 1.202 58 H CB 2.138 31.930 29.762 0.049 0.000 1.562 58 H HN 0.600 nan 8.280 nan 0.000 0.515 59 G N 5.418 114.171 108.800 -0.079 0.000 3.329 59 G HA2 0.236 4.196 3.960 0.001 0.000 0.313 59 G HA3 0.236 4.196 3.960 0.001 0.000 0.313 59 G C -3.051 171.620 174.900 -0.382 0.000 1.611 59 G CA -1.261 43.412 45.100 -0.711 0.000 0.991 59 G HN 0.417 nan 8.290 nan 0.000 0.508 60 P HA 0.460 nan 4.420 nan 0.000 0.272 60 P C 0.808 178.181 177.300 0.121 0.000 1.223 60 P CA 0.966 63.937 63.100 -0.214 0.000 0.784 60 P CB 1.773 33.289 31.700 -0.307 0.000 0.923 61 G N 2.580 111.447 108.800 0.112 0.000 2.549 61 G HA2 -0.201 3.759 3.960 0.001 0.000 0.404 61 G HA3 -0.201 3.759 3.960 0.001 0.000 0.404 61 G C 0.875 175.835 174.900 0.099 0.000 1.292 61 G CA -0.023 45.138 45.100 0.100 0.000 0.935 61 G HN 0.643 nan 8.290 nan 0.000 0.512 62 R N -0.571 119.963 120.500 0.056 0.000 2.193 62 R HA 0.095 4.436 4.340 0.001 0.000 0.229 62 R C 1.094 177.420 176.300 0.044 0.000 1.110 62 R CA 1.439 57.561 56.100 0.036 0.000 0.988 62 R CB -0.128 30.178 30.300 0.009 0.000 0.871 62 R HN 0.494 nan 8.270 nan 0.000 0.458 63 I N 0.677 121.290 120.570 0.073 0.000 2.433 63 I HA 0.157 4.328 4.170 0.001 0.000 0.292 63 I C 0.113 176.372 176.117 0.237 0.000 1.001 63 I CA -0.930 60.431 61.300 0.102 0.000 1.119 63 I CB 1.786 39.807 38.000 0.034 0.000 1.289 63 I HN -0.121 nan 8.210 nan 0.000 0.438 64 F N 5.653 125.648 119.950 0.074 0.000 2.147 64 F HA 0.220 4.747 4.527 0.001 0.000 0.291 64 F C 0.627 176.494 175.800 0.111 0.000 1.093 64 F CA 0.198 58.239 58.000 0.068 0.000 1.263 64 F CB 0.413 39.426 39.000 0.022 0.000 1.036 64 F HN 0.470 nan 8.300 nan 0.000 0.481 65 C N 0.266 119.593 119.300 0.045 0.000 3.094 65 C HA 0.621 5.082 4.460 0.001 0.000 0.414 65 C C 0.934 175.949 174.990 0.042 0.000 0.993 65 C CA -0.411 58.578 59.018 -0.048 0.000 1.217 65 C CB 0.306 27.906 27.740 -0.234 0.000 1.603 65 C HN 0.624 nan 8.230 nan 0.000 0.564 66 A N 3.455 126.285 122.820 0.016 0.000 2.119 66 A HA 0.571 4.891 4.320 0.001 0.000 0.216 66 A C 1.517 179.106 177.584 0.009 0.000 1.152 66 A CA 1.880 53.925 52.037 0.015 0.000 0.708 66 A CB -0.710 18.291 19.000 0.001 0.000 0.805 66 A HN 2.758 nan 8.150 nan 0.000 0.460 67 G N -1.351 107.434 108.800 -0.025 0.000 2.445 67 G HA2 -0.113 3.847 3.960 0.001 0.000 0.212 67 G HA3 -0.113 3.847 3.960 0.001 0.000 0.212 67 G C -0.468 174.372 174.900 -0.100 0.000 1.217 67 G CA -0.212 44.835 45.100 -0.089 0.000 1.002 67 G HN 0.518 nan 8.290 nan 0.000 0.574 68 H N 1.203 120.322 119.070 0.083 0.000 2.790 68 H HA 0.307 4.864 4.556 0.001 0.000 0.358 68 H C 0.062 175.427 175.328 0.061 0.000 1.103 68 H CA 0.523 56.619 56.048 0.079 0.000 1.426 68 H CB 0.891 30.730 29.762 0.129 0.000 1.424 68 H HN 0.489 nan 8.280 nan 0.000 0.599 69 D N 2.605 123.120 120.400 0.190 0.000 2.358 69 D HA 0.001 4.642 4.640 0.001 0.000 0.258 69 D C 0.346 176.721 176.300 0.125 0.000 1.223 69 D CA -0.190 53.881 54.000 0.118 0.000 0.886 69 D CB 0.348 41.208 40.800 0.100 0.000 1.120 69 D HN 0.380 nan 8.370 nan 0.000 0.482 70 L N 4.358 125.640 121.223 0.099 0.000 2.912 70 L HA 0.009 4.350 4.340 0.001 0.000 0.246 70 L C 0.388 177.299 176.870 0.068 0.000 1.371 70 L CA 0.011 54.906 54.840 0.091 0.000 1.196 70 L CB -0.828 41.277 42.059 0.078 0.000 1.596 70 L HN 0.160 nan 8.230 nan 0.000 0.429 71 K N -0.437 120.007 120.400 0.073 0.000 2.281 71 K HA 0.405 4.725 4.320 0.001 0.000 0.272 71 K C -0.469 176.160 176.600 0.047 0.000 1.048 71 K CA -0.479 55.831 56.287 0.038 0.000 0.898 71 K CB 1.535 34.044 32.500 0.015 0.000 1.128 71 K HN 0.007 nan 8.250 nan 0.000 0.460 72 E N 4.194 124.407 120.200 0.022 0.000 2.134 72 E HA 0.192 4.542 4.350 0.001 0.000 0.278 72 E C -0.566 175.996 176.600 -0.063 0.000 0.959 72 E CA -0.687 55.728 56.400 0.025 0.000 0.783 72 E CB 0.758 30.488 29.700 0.050 0.000 1.095 72 E HN 0.669 nan 8.360 nan 0.000 0.399 73 I N 5.009 125.480 120.570 -0.165 0.000 2.382 73 I HA 0.134 4.304 4.170 0.001 0.000 0.297 73 I C 0.808 176.857 176.117 -0.112 0.000 1.172 73 I CA -0.152 61.004 61.300 -0.240 0.000 1.825 73 I CB -0.311 37.371 38.000 -0.531 0.000 1.509 73 I HN 0.428 nan 8.210 nan 0.000 0.842 82 E N 1.590 121.800 120.200 0.016 0.000 4.458 82 E HA -0.310 4.040 4.350 0.001 0.000 0.172 82 E C 1.099 177.722 176.600 0.039 0.000 1.192 82 E CA 1.524 57.941 56.400 0.028 0.000 2.456 82 E CB -1.433 28.287 29.700 0.033 0.000 1.755 82 E HN 1.023 nan 8.360 nan 0.000 0.473 83 G N 0.417 109.248 108.800 0.051 0.000 2.179 83 G HA2 -0.353 3.608 3.960 0.001 0.000 0.220 83 G HA3 -0.353 3.608 3.960 0.001 0.000 0.220 83 G C 0.545 175.525 174.900 0.134 0.000 0.990 83 G CA 1.238 46.392 45.100 0.091 0.000 0.646 83 G HN 0.333 nan 8.290 nan 0.000 0.517 84 R N 0.995 121.547 120.500 0.087 0.000 2.083 84 R HA 0.192 4.533 4.340 0.001 0.000 0.237 84 R C 2.016 178.355 176.300 0.065 0.000 1.137 84 R CA 1.972 58.115 56.100 0.072 0.000 0.951 84 R CB -0.373 29.960 30.300 0.054 0.000 0.851 84 R HN 0.850 nan 8.270 nan 0.000 0.434 85 A N -0.337 122.528 122.820 0.074 0.000 3.118 85 A HA 0.226 4.547 4.320 0.001 0.000 0.256 85 A C 0.019 177.684 177.584 0.135 0.000 1.667 85 A CA -0.274 51.804 52.037 0.068 0.000 1.338 85 A CB -0.525 18.508 19.000 0.054 0.000 1.127 85 A HN 0.660 nan 8.150 nan 0.000 0.634 86 F N -0.672 119.245 119.950 -0.056 0.000 1.798 86 F HA 0.001 4.529 4.527 0.001 0.000 0.311 86 F C 1.146 176.853 175.800 -0.155 0.000 1.089 86 F CA 0.803 58.752 58.000 -0.086 0.000 1.238 86 F CB -0.001 38.951 39.000 -0.080 0.000 1.668 86 F HN -0.012 nan 8.300 nan 0.000 0.415 87 V N 1.051 120.771 119.914 -0.322 0.000 2.427 87 V HA -0.200 3.920 4.120 0.001 0.000 0.248 87 V C 2.108 177.953 176.094 -0.417 0.000 1.051 87 V CA 2.719 64.720 62.300 -0.498 0.000 1.048 87 V CB -0.929 30.816 31.823 -0.129 0.000 0.666 87 V HN 0.592 nan 8.190 nan 0.000 0.456 88 T N -0.665 113.791 114.554 -0.164 0.000 2.777 88 T HA -0.200 4.151 4.350 0.001 0.000 0.266 88 T C 1.675 176.308 174.700 -0.113 0.000 1.040 88 T CA 1.728 63.797 62.100 -0.052 0.000 1.141 88 T CB -0.306 68.560 68.868 -0.003 0.000 0.868 88 T HN 0.573 nan 8.240 nan 0.000 0.444 89 D N 0.433 120.715 120.400 -0.196 0.000 2.183 89 D HA -0.026 4.614 4.640 0.001 0.000 0.203 89 D C 1.927 178.058 176.300 -0.282 0.000 0.969 89 D CA 0.348 54.235 54.000 -0.188 0.000 0.842 89 D CB -0.188 40.514 40.800 -0.163 0.000 0.957 89 D HN 0.177 nan 8.370 nan 0.000 0.484 90 L N -0.651 120.247 121.223 -0.542 0.000 2.023 90 L HA -0.017 4.324 4.340 0.001 0.000 0.205 90 L C 1.727 178.362 176.870 -0.392 0.000 1.073 90 L CA 1.538 55.999 54.840 -0.631 0.000 0.745 90 L CB -0.653 40.742 42.059 -1.108 0.000 0.900 90 L HN -0.011 nan 8.230 nan 0.000 0.435 91 F N 0.161 119.987 119.950 -0.206 0.000 2.234 91 F HA -0.096 4.432 4.527 0.001 0.000 0.299 91 F C 2.544 178.316 175.800 -0.046 0.000 1.087 91 F CA 1.236 59.169 58.000 -0.112 0.000 1.340 91 F CB -0.897 38.039 39.000 -0.106 0.000 1.031 91 F HN 0.189 nan 8.300 nan 0.000 0.500 92 E N 0.161 120.422 120.200 0.102 0.000 2.072 92 E HA -0.116 4.234 4.350 0.001 0.000 0.191 92 E C 2.333 178.972 176.600 0.064 0.000 0.985 92 E CA 1.274 57.715 56.400 0.069 0.000 0.801 92 E CB -0.296 29.423 29.700 0.031 0.000 0.750 92 E HN 0.237 nan 8.360 nan 0.000 0.452 93 A N -0.287 122.557 122.820 0.040 0.000 1.968 93 A HA -0.146 4.174 4.320 0.001 0.000 0.217 93 A C 2.379 180.013 177.584 0.084 0.000 1.169 93 A CA 1.162 53.239 52.037 0.066 0.000 0.638 93 A CB -0.917 18.101 19.000 0.030 0.000 0.812 93 A HN 0.508 nan 8.150 nan 0.000 0.446 94 C N -0.815 118.546 119.300 0.102 0.000 2.453 94 C HA -0.028 4.433 4.460 0.001 0.000 0.277 94 C C 3.090 178.131 174.990 0.085 0.000 1.262 94 C CA 1.635 60.739 59.018 0.142 0.000 1.718 94 C CB -1.103 26.833 27.740 0.326 0.000 2.031 94 C HN 0.542 nan 8.230 nan 0.000 0.480 95 S N 0.565 116.322 115.700 0.094 0.000 2.402 95 S HA -0.042 4.428 4.470 0.001 0.000 0.229 95 S C 2.095 176.702 174.600 0.012 0.000 1.021 95 S CA 1.238 59.467 58.200 0.047 0.000 0.974 95 S CB -0.411 62.823 63.200 0.056 0.000 0.800 95 S HN 0.803 nan 8.310 nan 0.000 0.484 96 A N 1.023 123.865 122.820 0.036 0.000 1.930 96 A HA 0.105 4.426 4.320 0.001 0.000 0.217 96 A C 1.174 178.711 177.584 -0.080 0.000 1.175 96 A CA 0.663 52.734 52.037 0.055 0.000 0.627 96 A CB -0.507 18.588 19.000 0.158 0.000 0.815 96 A HN 0.433 nan 8.150 nan 0.000 0.443 100 D N 0.855 121.192 120.400 -0.106 0.000 2.123 100 D HA -0.159 4.481 4.640 0.001 0.000 0.196 100 D C 1.988 178.270 176.300 -0.029 0.000 0.992 100 D CA 1.769 55.751 54.000 -0.030 0.000 0.833 100 D CB 0.433 41.210 40.800 -0.038 0.000 0.954 100 D HN 0.227 nan 8.370 nan 0.000 0.455 101 L N 0.868 122.043 121.223 -0.080 0.000 2.056 101 L HA -0.056 4.284 4.340 0.001 0.000 0.207 101 L C 2.225 179.081 176.870 -0.023 0.000 1.078 101 L CA 1.753 56.567 54.840 -0.042 0.000 0.749 101 L CB -0.563 41.464 42.059 -0.053 0.000 0.901 101 L HN -0.080 nan 8.230 nan 0.000 0.433 102 A N -1.766 121.011 122.820 -0.072 0.000 1.930 102 A HA -0.187 4.133 4.320 0.001 0.000 0.217 102 A C 1.861 179.482 177.584 0.062 0.000 1.175 102 A CA 1.484 53.484 52.037 -0.061 0.000 0.627 102 A CB -0.768 18.133 19.000 -0.165 0.000 0.815 102 A HN 0.621 nan 8.150 nan 0.000 0.443 103 H N -1.557 117.508 119.070 -0.007 0.000 2.539 103 H HA 0.096 4.652 4.556 0.001 0.000 0.269 103 H C 0.678 176.009 175.328 0.004 0.000 0.980 103 H CA -0.890 55.156 56.048 -0.004 0.000 1.152 103 H CB -0.911 28.852 29.762 0.002 0.000 1.407 103 H HN 0.426 nan 8.280 nan 0.000 0.564 104 C N 3.797 123.169 119.300 0.120 0.000 2.648 104 C HA 0.048 4.508 4.460 0.001 0.000 0.406 104 C C -0.695 174.331 174.990 0.061 0.000 1.406 104 C CA -1.249 57.816 59.018 0.079 0.000 1.610 104 C CB 0.239 28.015 27.740 0.059 0.000 2.451 104 C HN 0.270 nan 8.230 nan 0.000 0.608 105 P HA -0.080 nan 4.420 nan 0.000 0.221 105 P C -0.150 177.166 177.300 0.028 0.000 1.145 105 P CA 1.349 64.468 63.100 0.031 0.000 0.795 105 P CB 0.019 31.734 31.700 0.026 0.000 0.775 106 K N 0.489 120.911 120.400 0.037 0.000 2.234 106 K HA 0.258 4.578 4.320 0.001 0.000 0.282 106 K C -2.448 174.178 176.600 0.043 0.000 1.039 106 K CA -2.214 54.097 56.287 0.040 0.000 0.928 106 K CB 0.010 32.543 32.500 0.055 0.000 1.039 106 K HN -0.059 nan 8.250 nan 0.000 0.470 107 P HA -0.069 nan 4.420 nan 0.000 0.261 107 P C -0.654 176.678 177.300 0.053 0.000 1.183 107 P CA 0.225 63.351 63.100 0.043 0.000 0.761 107 P CB 0.370 32.095 31.700 0.042 0.000 0.785 108 T N 1.665 116.249 114.554 0.050 0.000 2.807 108 T HA 0.747 5.097 4.350 0.001 0.000 0.279 108 T C -0.264 174.474 174.700 0.063 0.000 0.993 108 T CA -0.758 61.376 62.100 0.057 0.000 0.970 108 T CB 0.590 69.486 68.868 0.047 0.000 0.950 108 T HN 0.120 nan 8.240 nan 0.000 0.441 109 I N 2.164 122.785 120.570 0.084 0.000 2.498 109 I HA 0.624 4.794 4.170 0.001 0.000 0.290 109 I C 0.179 176.363 176.117 0.111 0.000 1.032 109 I CA -1.349 60.016 61.300 0.108 0.000 1.073 109 I CB 1.960 40.060 38.000 0.167 0.000 1.251 109 I HN 0.896 nan 8.210 nan 0.000 0.426 110 A N 6.160 129.026 122.820 0.077 0.000 2.306 110 A HA 0.746 5.067 4.320 0.001 0.000 0.314 110 A C -0.961 176.658 177.584 0.059 0.000 1.164 110 A CA -0.399 51.687 52.037 0.082 0.000 0.822 110 A CB 1.125 20.111 19.000 -0.023 0.000 1.130 110 A HN 0.583 nan 8.150 nan 0.000 0.496 111 L N 3.854 125.142 121.223 0.110 0.000 2.366 111 L HA 0.515 4.855 4.340 0.001 0.000 0.266 111 L C -0.896 176.025 176.870 0.085 0.000 1.010 111 L CA -0.239 54.644 54.840 0.071 0.000 0.879 111 L CB 1.005 43.019 42.059 -0.076 0.000 1.228 111 L HN 0.382 nan 8.230 nan 0.000 0.439 112 V N 4.996 124.842 119.914 -0.114 0.000 2.427 112 V HA 0.482 4.602 4.120 0.001 0.000 0.286 112 V C 0.696 176.802 176.094 0.021 0.000 1.034 112 V CA -0.266 61.910 62.300 -0.207 0.000 0.893 112 V CB 1.264 32.865 31.823 -0.371 0.000 0.982 112 V HN 0.808 nan 8.190 nan 0.000 0.452 113 E N 2.756 123.017 120.200 0.100 0.000 2.603 113 E HA 0.370 4.720 4.350 0.001 0.000 0.224 113 E C 0.735 177.367 176.600 0.053 0.000 0.896 113 E CA 0.350 56.806 56.400 0.094 0.000 1.224 113 E CB 1.245 31.035 29.700 0.151 0.000 1.206 113 E HN 0.697 nan 8.360 nan 0.000 0.576 114 G N 1.461 110.293 108.800 0.053 0.000 3.247 114 G HA2 0.500 4.460 3.960 0.001 0.000 0.199 114 G HA3 0.500 4.460 3.960 0.001 0.000 0.199 114 G C -1.215 173.630 174.900 -0.092 0.000 1.172 114 G CA -0.916 44.189 45.100 0.009 0.000 0.844 114 G HN 0.117 nan 8.290 nan 0.000 0.619 115 I N 1.333 121.873 120.570 -0.050 0.000 2.352 115 I HA 0.578 4.748 4.170 0.001 0.000 0.290 115 I C 0.167 176.289 176.117 0.009 0.000 1.036 115 I CA -0.642 60.593 61.300 -0.109 0.000 1.336 115 I CB 1.036 38.989 38.000 -0.079 0.000 1.407 115 I HN 0.413 nan 8.210 nan 0.000 0.497 116 A N 5.932 128.719 122.820 -0.056 0.000 2.273 116 A HA 0.552 4.873 4.320 0.001 0.000 0.320 116 A C -0.198 177.451 177.584 0.108 0.000 1.358 116 A CA -0.380 51.748 52.037 0.151 0.000 0.910 116 A CB 0.801 19.904 19.000 0.173 0.000 1.159 116 A HN 0.688 nan 8.150 nan 0.000 0.526 117 T N 1.637 116.251 114.554 0.100 0.000 2.908 117 T HA 0.654 5.005 4.350 0.001 0.000 0.290 117 T C 0.799 175.533 174.700 0.056 0.000 1.034 117 T CA 1.056 63.197 62.100 0.068 0.000 1.010 117 T CB 1.074 69.961 68.868 0.033 0.000 1.068 117 T HN 2.461 nan 8.240 nan 0.000 0.481 118 A N 2.860 125.705 122.820 0.042 0.000 5.236 118 A HA -0.191 4.130 4.320 0.001 0.000 0.326 118 A C 1.957 179.553 177.584 0.020 0.000 1.825 118 A CA 1.977 54.031 52.037 0.027 0.000 0.710 118 A CB -2.169 16.855 19.000 0.039 0.000 1.383 118 A HN 2.096 nan 8.150 nan 0.000 0.386 119 A N -0.646 122.161 122.820 -0.022 0.000 2.209 119 A HA 0.383 4.704 4.320 0.001 0.000 0.212 119 A C 2.391 179.946 177.584 -0.048 0.000 1.158 119 A CA 1.887 53.873 52.037 -0.086 0.000 0.742 119 A CB -1.245 17.542 19.000 -0.356 0.000 0.790 119 A HN 2.197 nan 8.150 nan 0.000 0.472 120 G N -0.490 108.315 108.800 0.008 0.000 2.453 120 G HA2 0.018 3.978 3.960 0.001 0.000 0.215 120 G HA3 0.018 3.978 3.960 0.001 0.000 0.215 120 G C 1.343 176.373 174.900 0.217 0.000 1.147 120 G CA 0.922 46.077 45.100 0.093 0.000 0.802 120 G HN 0.441 nan 8.290 nan 0.000 0.535 121 L N 0.415 121.735 121.223 0.161 0.000 2.156 121 L HA 0.110 4.450 4.340 0.001 0.000 0.208 121 L C 2.686 179.629 176.870 0.122 0.000 1.095 121 L CA 1.941 56.886 54.840 0.175 0.000 0.770 121 L CB -0.511 41.642 42.059 0.156 0.000 0.914 121 L HN 0.364 nan 8.230 nan 0.000 0.439 122 Q N -0.568 119.279 119.800 0.079 0.000 2.050 122 Q HA -0.175 4.165 4.340 0.001 0.000 0.202 122 Q C 1.220 177.254 176.000 0.057 0.000 0.980 122 Q CA 1.108 56.938 55.803 0.046 0.000 0.840 122 Q CB -0.224 28.528 28.738 0.023 0.000 0.898 122 Q HN 0.424 nan 8.270 nan 0.000 0.424 126 A N -0.445 122.372 122.820 -0.004 0.000 2.123 126 A HA 0.332 4.652 4.320 0.001 0.000 0.214 126 A C 1.053 178.631 177.584 -0.010 0.000 1.152 126 A CA 1.035 53.062 52.037 -0.017 0.000 0.728 126 A CB -0.811 18.178 19.000 -0.018 0.000 0.814 126 A HN 0.701 nan 8.150 nan 0.000 0.464 127 C N 0.447 119.748 119.300 0.001 0.000 2.595 127 C HA 0.176 4.636 4.460 0.001 0.000 0.384 127 C C 1.467 176.446 174.990 -0.018 0.000 1.289 127 C CA -0.505 58.516 59.018 0.005 0.000 2.372 127 C CB 0.281 28.034 27.740 0.021 0.000 2.593 127 C HN 0.589 nan 8.230 nan 0.000 0.639 128 D N 0.285 120.681 120.400 -0.007 0.000 2.117 128 D HA 0.017 4.657 4.640 0.001 0.000 0.198 128 D C 0.274 176.545 176.300 -0.047 0.000 0.982 128 D CA 1.430 55.420 54.000 -0.016 0.000 0.828 128 D CB 0.191 40.996 40.800 0.007 0.000 0.967 128 D HN 0.445 nan 8.370 nan 0.000 0.464 129 L N -0.637 120.553 121.223 -0.055 0.000 2.350 129 L HA 0.668 5.008 4.340 0.001 0.000 0.260 129 L C -0.845 175.872 176.870 -0.256 0.000 1.015 129 L CA -0.984 53.761 54.840 -0.158 0.000 0.821 129 L CB 2.501 44.544 42.059 -0.027 0.000 1.370 129 L HN -0.232 nan 8.230 nan 0.000 0.416 130 A N 1.419 123.912 122.820 -0.544 0.000 2.437 130 A HA 0.766 5.087 4.320 0.001 0.000 0.293 130 A C -1.962 175.184 177.584 -0.731 0.000 1.038 130 A CA -0.337 51.423 52.037 -0.462 0.000 0.708 130 A CB 0.954 19.787 19.000 -0.279 0.000 1.251 130 A HN 0.510 nan 8.150 nan 0.000 0.409 131 Y N 0.764 121.044 120.300 -0.032 0.000 2.429 131 Y HA 0.761 5.311 4.550 0.000 0.000 0.342 131 Y C 0.547 176.436 175.900 -0.018 0.000 1.004 131 Y CA -0.145 57.943 58.100 -0.020 0.000 1.075 131 Y CB 2.362 40.829 38.460 0.011 0.000 1.214 131 Y HN 1.004 nan 8.280 nan 0.000 0.455 132 A N 1.054 123.950 122.820 0.127 0.000 2.532 132 A HA 0.820 5.141 4.320 0.001 0.000 0.290 132 A C -0.708 176.932 177.584 0.095 0.000 1.143 132 A CA -0.686 51.418 52.037 0.112 0.000 0.728 132 A CB 1.148 20.266 19.000 0.196 0.000 1.317 132 A HN 0.723 nan 8.150 nan 0.000 0.414 133 S N 0.360 116.108 115.700 0.080 0.000 2.654 133 S HA 0.618 5.088 4.470 0.001 0.000 0.283 133 S C -1.895 172.746 174.600 0.069 0.000 1.180 133 S CA -1.028 57.208 58.200 0.060 0.000 1.021 133 S CB 1.279 64.510 63.200 0.052 0.000 1.018 133 S HN 0.498 nan 8.310 nan 0.000 0.532 134 P HA 0.016 nan 4.420 nan 0.000 0.231 134 P C 1.087 178.421 177.300 0.057 0.000 1.158 134 P CA 0.981 64.119 63.100 0.063 0.000 0.763 134 P CB -0.216 31.511 31.700 0.046 0.000 0.805 135 A N 0.677 123.520 122.820 0.038 0.000 1.935 135 A HA 0.295 4.615 4.320 0.001 0.000 0.214 135 A C 1.499 179.073 177.584 -0.017 0.000 1.178 135 A CA 0.547 52.593 52.037 0.015 0.000 0.640 135 A CB -1.212 17.795 19.000 0.012 0.000 0.825 135 A HN 0.270 nan 8.150 nan 0.000 0.447 136 A N 0.511 123.311 122.820 -0.034 0.000 2.591 136 A HA 0.283 4.603 4.320 0.001 0.000 0.244 136 A C 0.480 177.844 177.584 -0.366 0.000 1.031 136 A CA 0.471 52.394 52.037 -0.190 0.000 0.767 136 A CB -0.187 18.730 19.000 -0.138 0.000 0.942 136 A HN 0.580 nan 8.150 nan 0.000 0.514 137 R N 0.551 120.696 120.500 -0.592 0.000 2.803 137 R HA 0.689 5.030 4.340 0.001 0.000 0.276 137 R C -1.568 174.182 176.300 -0.918 0.000 0.978 137 R CA -0.419 55.362 56.100 -0.531 0.000 0.939 137 R CB 1.664 31.843 30.300 -0.201 0.000 1.179 137 R HN 0.639 nan 8.270 nan 0.000 0.472 138 F N 0.413 120.413 119.950 0.083 0.000 2.547 138 F HA 0.582 5.110 4.527 0.001 0.000 0.316 138 F C -0.188 175.674 175.800 0.103 0.000 1.121 138 F CA -0.874 57.182 58.000 0.092 0.000 0.911 138 F CB 1.927 40.996 39.000 0.116 0.000 1.179 138 F HN 0.365 nan 8.300 nan 0.000 0.443 139 C N 4.024 123.439 119.300 0.191 0.000 3.239 139 C HA 0.760 5.220 4.460 0.001 0.000 0.317 139 C C -1.410 173.627 174.990 0.078 0.000 1.310 139 C CA -0.834 58.257 59.018 0.122 0.000 1.371 139 C CB 1.577 29.340 27.740 0.038 0.000 1.714 139 C HN 0.872 nan 8.230 nan 0.000 0.473 140 L N 5.081 126.325 121.223 0.034 0.000 2.488 140 L HA 0.343 4.683 4.340 0.001 0.000 0.250 140 L C -1.608 175.221 176.870 -0.069 0.000 1.280 140 L CA -0.920 53.901 54.840 -0.032 0.000 0.929 140 L CB 1.677 43.690 42.059 -0.077 0.000 1.200 140 L HN 0.612 nan 8.230 nan 0.000 0.495 141 P HA -0.021 nan 4.420 nan 0.000 0.247 141 P C 1.437 178.706 177.300 -0.052 0.000 1.225 141 P CA 0.339 63.412 63.100 -0.044 0.000 0.768 141 P CB 0.471 32.159 31.700 -0.019 0.000 1.020 142 G N 2.103 110.847 108.800 -0.093 0.000 2.649 142 G HA2 -0.353 3.608 3.960 0.001 0.000 0.220 142 G HA3 -0.353 3.608 3.960 0.001 0.000 0.220 142 G C 1.594 176.479 174.900 -0.025 0.000 1.189 142 G CA 1.908 46.962 45.100 -0.078 0.000 0.777 142 G HN 0.328 nan 8.290 nan 0.000 0.602 143 V N -1.796 118.089 119.914 -0.047 0.000 2.867 143 V HA -0.091 4.029 4.120 0.001 0.000 0.260 143 V C 2.304 178.411 176.094 0.022 0.000 1.099 143 V CA 2.314 64.631 62.300 0.028 0.000 1.122 143 V CB -0.522 31.326 31.823 0.041 0.000 0.708 143 V HN 0.496 nan 8.190 nan 0.000 0.490 144 Q N 0.813 120.614 119.800 0.001 0.000 2.245 144 Q HA 0.030 4.370 4.340 0.001 0.000 0.201 144 Q C 1.077 177.086 176.000 0.015 0.000 0.955 144 Q CA 1.217 57.022 55.803 0.003 0.000 0.870 144 Q CB -0.051 28.681 28.738 -0.009 0.000 0.945 144 Q HN 0.681 nan 8.270 nan 0.000 0.461 145 N N -0.515 118.199 118.700 0.023 0.000 2.279 145 N HA 0.113 4.854 4.740 0.001 0.000 0.226 145 N C 0.228 175.765 175.510 0.045 0.000 1.126 145 N CA 0.687 53.757 53.050 0.033 0.000 0.846 145 N CB 1.274 39.785 38.487 0.040 0.000 1.050 145 N HN 0.294 nan 8.380 nan 0.000 0.502 146 G N -0.354 108.475 108.800 0.047 0.000 2.160 146 G HA2 -0.218 3.742 3.960 0.001 0.000 0.251 146 G HA3 -0.218 3.742 3.960 0.001 0.000 0.251 146 G C 0.483 175.429 174.900 0.076 0.000 1.008 146 G CA 0.450 45.584 45.100 0.057 0.000 0.724 146 G HN 0.643 nan 8.290 nan 0.000 0.514 147 G N -1.561 107.294 108.800 0.092 0.000 3.264 147 G HA2 0.891 4.851 3.960 0.001 0.000 0.168 147 G HA3 0.891 4.851 3.960 0.001 0.000 0.168 147 G C -0.753 174.281 174.900 0.223 0.000 1.145 147 G CA -0.374 44.801 45.100 0.125 0.000 0.855 147 G HN 0.890 nan 8.290 nan 0.000 0.629 151 T N 1.078 115.608 114.554 -0.041 0.000 2.821 151 T HA 0.020 4.370 4.350 0.001 0.000 0.267 151 T C -1.005 173.693 174.700 -0.003 0.000 1.046 151 T CA 1.281 63.362 62.100 -0.033 0.000 1.139 151 T CB -1.538 67.295 68.868 -0.059 0.000 0.871 151 T HN 0.249 nan 8.240 nan 0.000 0.454 152 P HA 0.176 nan 4.420 nan 0.000 0.219 152 P C 1.740 179.043 177.300 0.004 0.000 1.150 152 P CA 1.220 64.324 63.100 0.006 0.000 0.814 152 P CB -0.358 31.343 31.700 0.001 0.000 0.787 153 A N -0.653 122.171 122.820 0.006 0.000 2.070 153 A HA -0.129 4.191 4.320 0.001 0.000 0.220 153 A C 2.193 179.790 177.584 0.022 0.000 1.159 153 A CA 1.366 53.414 52.037 0.018 0.000 0.656 153 A CB -1.622 17.411 19.000 0.055 0.000 0.800 153 A HN 0.016 nan 8.150 nan 0.000 0.453 154 V N -0.228 119.696 119.914 0.017 0.000 2.261 154 V HA -0.259 3.862 4.120 0.001 0.000 0.246 154 V C 3.035 179.125 176.094 -0.006 0.000 1.047 154 V CA 2.059 64.363 62.300 0.006 0.000 1.015 154 V CB -1.241 30.581 31.823 -0.001 0.000 0.642 154 V HN 0.595 nan 8.190 nan 0.000 0.446 155 A N -0.331 122.483 122.820 -0.010 0.000 1.929 155 A HA -0.106 4.215 4.320 0.001 0.000 0.216 155 A C 2.338 179.910 177.584 -0.020 0.000 1.176 155 A CA 1.750 53.775 52.037 -0.019 0.000 0.628 155 A CB -0.590 18.400 19.000 -0.016 0.000 0.816 155 A HN 0.341 nan 8.150 nan 0.000 0.444 156 V N 1.118 121.025 119.914 -0.011 0.000 2.407 156 V HA -0.209 3.912 4.120 0.001 0.000 0.248 156 V C 2.808 178.887 176.094 -0.024 0.000 1.055 156 V CA 2.190 64.480 62.300 -0.016 0.000 1.049 156 V CB -0.887 30.936 31.823 -0.000 0.000 0.662 156 V HN 0.786 nan 8.190 nan 0.000 0.455 157 S N 0.004 115.697 115.700 -0.012 0.000 2.515 157 S HA -0.056 4.414 4.470 0.001 0.000 0.231 157 S C 1.758 176.345 174.600 -0.023 0.000 0.987 157 S CA 0.392 58.585 58.200 -0.012 0.000 0.936 157 S CB -0.195 63.009 63.200 0.006 0.000 0.766 157 S HN 0.470 nan 8.310 nan 0.000 0.528 158 R N 0.369 120.853 120.500 -0.028 0.000 2.312 158 R HA 0.404 4.744 4.340 0.001 0.000 0.205 158 R C 1.359 177.630 176.300 -0.048 0.000 0.904 158 R CA 0.228 56.309 56.100 -0.032 0.000 1.052 158 R CB -0.593 29.692 30.300 -0.026 0.000 1.014 158 R HN 0.457 nan 8.270 nan 0.000 0.503 159 V N 0.838 120.716 119.914 -0.060 0.000 3.151 159 V HA 0.245 4.365 4.120 0.001 0.000 0.241 159 V C 1.098 177.125 176.094 -0.112 0.000 1.173 159 V CA 0.518 62.766 62.300 -0.087 0.000 1.154 159 V CB 0.261 32.029 31.823 -0.092 0.000 0.898 159 V HN 0.114 nan 8.190 nan 0.000 0.473 160 I N -2.027 118.481 120.570 -0.104 0.000 2.957 160 I HA 0.871 5.042 4.170 0.001 0.000 0.310 160 I C 0.526 176.583 176.117 -0.100 0.000 1.063 160 I CA -0.857 60.361 61.300 -0.136 0.000 1.033 160 I CB 1.509 39.406 38.000 -0.173 0.000 1.230 160 I HN 0.085 nan 8.210 nan 0.000 0.447 161 G N 1.513 110.243 108.800 -0.117 0.000 2.636 161 G HA2 0.122 4.082 3.960 0.001 0.000 0.246 161 G HA3 0.122 4.082 3.960 0.001 0.000 0.246 161 G C 0.572 175.446 174.900 -0.044 0.000 1.216 161 G CA -0.216 44.837 45.100 -0.078 0.000 0.854 161 G HN 0.948 nan 8.290 nan 0.000 0.572 162 R N 0.113 120.599 120.500 -0.024 0.000 2.133 162 R HA -0.169 4.171 4.340 0.001 0.000 0.245 162 R C 2.539 178.849 176.300 0.017 0.000 1.137 162 R CA 2.196 58.296 56.100 -0.000 0.000 0.947 162 R CB -0.337 29.964 30.300 0.001 0.000 0.865 162 R HN 0.614 nan 8.270 nan 0.000 0.437 163 R N -0.570 119.940 120.500 0.016 0.000 2.115 163 R HA 0.039 4.379 4.340 0.001 0.000 0.226 163 R C 2.269 178.612 176.300 0.071 0.000 1.100 163 R CA 1.023 57.148 56.100 0.042 0.000 0.980 163 R CB -0.273 30.051 30.300 0.039 0.000 0.875 163 R HN 0.368 nan 8.270 nan 0.000 0.445 164 A N 0.615 123.466 122.820 0.052 0.000 1.898 164 A HA -0.099 4.221 4.320 0.001 0.000 0.216 164 A C 2.229 179.891 177.584 0.131 0.000 1.181 164 A CA 1.172 53.285 52.037 0.127 0.000 0.620 164 A CB -0.567 18.392 19.000 -0.069 0.000 0.819 164 A HN 0.182 nan 8.150 nan 0.000 0.442 165 V N -0.193 119.754 119.914 0.056 0.000 2.453 165 V HA -0.155 3.965 4.120 0.001 0.000 0.247 165 V C 2.528 178.653 176.094 0.051 0.000 1.048 165 V CA 2.791 65.117 62.300 0.042 0.000 1.049 165 V CB -0.750 31.087 31.823 0.024 0.000 0.672 165 V HN 0.633 nan 8.190 nan 0.000 0.457 166 T N -0.306 114.289 114.554 0.069 0.000 2.777 166 T HA -0.117 4.234 4.350 0.001 0.000 0.266 166 T C 1.032 175.785 174.700 0.090 0.000 1.040 166 T CA 1.115 63.270 62.100 0.092 0.000 1.141 166 T CB -0.071 68.848 68.868 0.084 0.000 0.868 166 T HN 0.663 nan 8.240 nan 0.000 0.444 170 L N 1.147 122.373 121.223 0.005 0.000 2.109 170 L HA -0.045 4.296 4.340 0.001 0.000 0.207 170 L C 2.844 179.747 176.870 0.055 0.000 1.086 170 L CA 2.128 57.036 54.840 0.114 0.000 0.760 170 L CB -0.454 41.695 42.059 0.149 0.000 0.910 170 L HN 0.719 nan 8.230 nan 0.000 0.437 171 T N -4.104 110.469 114.554 0.031 0.000 2.939 171 T HA 0.132 4.482 4.350 0.001 0.000 0.254 171 T C 1.619 176.305 174.700 -0.023 0.000 1.041 171 T CA 0.716 62.822 62.100 0.011 0.000 1.142 171 T CB 0.216 69.092 68.868 0.014 0.000 0.874 171 T HN 0.405 nan 8.240 nan 0.000 0.452 172 G N 1.778 110.561 108.800 -0.029 0.000 2.162 172 G HA2 -0.053 3.908 3.960 0.001 0.000 0.260 172 G HA3 -0.053 3.908 3.960 0.001 0.000 0.260 172 G C 0.369 175.230 174.900 -0.064 0.000 0.976 172 G CA 0.187 45.257 45.100 -0.050 0.000 0.655 172 G HN 1.191 nan 8.290 nan 0.000 0.533 173 A N -0.234 122.519 122.820 -0.112 0.000 2.386 173 A HA 0.709 5.029 4.320 0.001 0.000 0.246 173 A C 0.940 178.317 177.584 -0.345 0.000 1.089 173 A CA 1.285 53.157 52.037 -0.275 0.000 0.790 173 A CB 0.363 19.094 19.000 -0.448 0.000 1.042 173 A HN 1.830 nan 8.150 nan 0.000 0.497 174 T N -0.621 113.699 114.554 -0.389 0.000 2.867 174 T HA 0.632 4.983 4.350 0.001 0.000 0.282 174 T C -0.900 173.502 174.700 -0.496 0.000 1.000 174 T CA -0.242 61.696 62.100 -0.269 0.000 1.042 174 T CB 0.231 69.022 68.868 -0.129 0.000 0.973 174 T HN 0.387 nan 8.240 nan 0.000 0.465 175 Y N 2.015 122.241 120.300 -0.122 0.000 2.485 175 Y HA 0.437 4.987 4.550 0.000 0.000 0.345 175 Y C 0.517 176.502 175.900 0.143 0.000 0.998 175 Y CA -1.097 56.921 58.100 -0.137 0.000 1.059 175 Y CB 1.489 39.676 38.460 -0.455 0.000 1.234 175 Y HN 0.840 nan 8.280 nan 0.000 0.461 176 D N 0.521 121.101 120.400 0.299 0.000 2.433 176 D HA 0.294 4.934 4.640 0.001 0.000 0.255 176 D C 0.958 177.551 176.300 0.489 0.000 1.226 176 D CA -0.220 53.967 54.000 0.313 0.000 1.015 176 D CB 0.640 41.549 40.800 0.182 0.000 1.091 176 D HN 0.565 nan 8.370 nan 0.000 0.527 177 A N -0.211 122.852 122.820 0.405 0.000 1.969 177 A HA -0.159 4.161 4.320 0.001 0.000 0.218 177 A C 1.634 179.341 177.584 0.204 0.000 1.169 177 A CA 1.393 53.663 52.037 0.389 0.000 0.635 177 A CB -0.625 18.542 19.000 0.277 0.000 0.810 177 A HN 0.563 nan 8.150 nan 0.000 0.445 178 D N -1.542 118.973 120.400 0.192 0.000 2.144 178 D HA -0.149 4.492 4.640 0.001 0.000 0.200 178 D C 1.574 177.955 176.300 0.134 0.000 0.978 178 D CA 1.019 55.096 54.000 0.129 0.000 0.833 178 D CB -0.333 40.542 40.800 0.125 0.000 0.961 178 D HN 0.766 nan 8.370 nan 0.000 0.470 179 W N 1.807 123.135 121.300 0.047 0.000 2.418 179 W HA -0.006 4.654 4.660 0.000 0.000 0.292 179 W C 2.341 178.809 176.519 -0.085 0.000 1.213 179 W CA 1.806 59.165 57.345 0.023 0.000 1.283 179 W CB -0.061 29.479 29.460 0.133 0.000 1.119 179 W HN -0.067 nan 8.180 nan 0.000 0.542 180 A N 0.029 122.925 122.820 0.127 0.000 1.930 180 A HA -0.169 4.152 4.320 0.001 0.000 0.217 180 A C 1.878 179.272 177.584 -0.316 0.000 1.175 180 A CA 1.666 53.555 52.037 -0.247 0.000 0.627 180 A CB -1.040 17.551 19.000 -0.682 0.000 0.815 180 A HN 0.395 nan 8.150 nan 0.000 0.443 181 L N -0.349 120.759 121.223 -0.191 0.000 2.056 181 L HA 0.011 4.352 4.340 0.001 0.000 0.207 181 L C 2.624 179.366 176.870 -0.213 0.000 1.078 181 L CA 2.151 56.889 54.840 -0.170 0.000 0.749 181 L CB -0.672 41.337 42.059 -0.084 0.000 0.901 181 L HN 0.305 nan 8.230 nan 0.000 0.433 182 A N -0.661 122.011 122.820 -0.246 0.000 1.969 182 A HA 0.019 4.340 4.320 0.001 0.000 0.218 182 A C 2.338 179.674 177.584 -0.414 0.000 1.169 182 A CA 1.433 53.296 52.037 -0.290 0.000 0.635 182 A CB -0.960 17.875 19.000 -0.275 0.000 0.810 182 A HN 0.540 nan 8.150 nan 0.000 0.445 183 A N -2.007 120.441 122.820 -0.619 0.000 2.123 183 A HA 0.393 4.713 4.320 0.001 0.000 0.214 183 A C 1.877 179.208 177.584 -0.422 0.000 1.152 183 A CA 1.356 52.983 52.037 -0.684 0.000 0.728 183 A CB -0.723 17.575 19.000 -1.170 0.000 0.814 183 A HN 1.859 nan 8.150 nan 0.000 0.464 184 G N -1.690 106.901 108.800 -0.349 0.000 2.141 184 G HA2 -0.220 3.740 3.960 0.001 0.000 0.231 184 G HA3 -0.220 3.740 3.960 0.001 0.000 0.231 184 G C 0.700 175.441 174.900 -0.265 0.000 0.984 184 G CA 0.493 45.437 45.100 -0.260 0.000 0.660 184 G HN 0.656 nan 8.290 nan 0.000 0.525 185 L N 0.811 121.837 121.223 -0.328 0.000 2.141 185 L HA 0.382 4.722 4.340 0.001 0.000 0.209 185 L C 1.552 178.214 176.870 -0.346 0.000 1.094 185 L CA 2.162 56.799 54.840 -0.337 0.000 0.763 185 L CB -0.134 41.663 42.059 -0.437 0.000 0.908 185 L HN 0.668 nan 8.230 nan 0.000 0.437 186 I N -5.455 114.901 120.570 -0.357 0.000 2.785 186 I HA 0.357 4.528 4.170 0.001 0.000 0.302 186 I C 0.661 176.614 176.117 -0.274 0.000 1.069 186 I CA -0.744 60.366 61.300 -0.317 0.000 1.045 186 I CB 1.437 39.276 38.000 -0.269 0.000 1.236 186 I HN -0.152 nan 8.210 nan 0.000 0.429 187 N N 2.233 120.728 118.700 -0.342 0.000 2.207 187 N HA 0.079 4.820 4.740 0.001 0.000 0.182 187 N C 0.177 175.637 175.510 -0.083 0.000 1.020 187 N CA 0.928 53.832 53.050 -0.244 0.000 0.858 187 N CB 0.264 38.538 38.487 -0.355 0.000 0.991 187 N HN 0.559 nan 8.380 nan 0.000 0.427 188 R N -0.189 120.295 120.500 -0.027 0.000 2.629 188 R HA 0.442 4.783 4.340 0.001 0.000 0.266 188 R C -1.470 174.870 176.300 0.067 0.000 1.051 188 R CA -0.526 55.617 56.100 0.072 0.000 0.895 188 R CB 2.001 32.401 30.300 0.166 0.000 1.246 188 R HN -0.086 nan 8.270 nan 0.000 0.459 189 I N 3.805 124.389 120.570 0.023 0.000 2.359 189 I HA 0.380 4.550 4.170 0.001 0.000 0.294 189 I C -0.620 175.487 176.117 -0.018 0.000 0.987 189 I CA -0.574 60.741 61.300 0.025 0.000 1.225 189 I CB 1.242 39.259 38.000 0.028 0.000 1.366 189 I HN 0.274 nan 8.210 nan 0.000 0.466 190 L N 7.427 128.635 121.223 -0.024 0.000 2.354 190 L HA 0.571 4.911 4.340 0.001 0.000 0.264 190 L C -2.449 174.406 176.870 -0.024 0.000 1.008 190 L CA -1.734 53.062 54.840 -0.073 0.000 0.819 190 L CB 1.980 43.943 42.059 -0.159 0.000 1.339 190 L HN 0.302 nan 8.230 nan 0.000 0.420 191 P HA -0.002 nan 4.420 nan 0.000 0.268 191 P C 0.353 177.659 177.300 0.009 0.000 1.205 191 P CA -0.117 62.982 63.100 -0.001 0.000 0.771 191 P CB 0.659 32.358 31.700 -0.002 0.000 0.858 192 E N 2.904 123.115 120.200 0.019 0.000 2.114 192 E HA -0.249 4.102 4.350 0.001 0.000 0.199 192 E C 0.991 177.609 176.600 0.028 0.000 1.008 192 E CA 1.883 58.300 56.400 0.029 0.000 0.810 192 E CB -0.285 29.433 29.700 0.031 0.000 0.739 192 E HN 0.485 nan 8.360 nan 0.000 0.456 193 A N -0.808 122.025 122.820 0.022 0.000 2.579 193 A HA 0.455 4.776 4.320 0.001 0.000 0.273 193 A C 1.080 178.675 177.584 0.018 0.000 1.363 193 A CA 0.761 52.811 52.037 0.022 0.000 0.953 193 A CB -0.021 18.991 19.000 0.019 0.000 1.034 193 A HN 0.248 nan 8.150 nan 0.000 0.536 194 A N -1.570 121.260 122.820 0.017 0.000 2.377 194 A HA 0.304 4.625 4.320 0.001 0.000 0.174 194 A C 1.349 178.949 177.584 0.027 0.000 1.663 194 A CA 0.591 52.639 52.037 0.018 0.000 1.219 194 A CB -0.412 18.594 19.000 0.009 0.000 1.499 194 A HN 0.545 nan 8.150 nan 0.000 0.481 195 L N 1.033 122.266 121.223 0.017 0.000 1.990 195 L HA -0.117 4.223 4.340 0.001 0.000 0.213 195 L C 2.539 179.423 176.870 0.024 0.000 1.072 195 L CA 2.862 57.714 54.840 0.021 0.000 0.755 195 L CB -0.689 41.387 42.059 0.028 0.000 0.889 195 L HN 0.408 nan 8.230 nan 0.000 0.432 196 A N -1.443 121.381 122.820 0.006 0.000 1.940 196 A HA -0.243 4.078 4.320 0.001 0.000 0.219 196 A C 2.339 179.911 177.584 -0.021 0.000 1.176 196 A CA 2.525 54.546 52.037 -0.026 0.000 0.631 196 A CB -1.357 17.635 19.000 -0.013 0.000 0.814 196 A HN 0.663 nan 8.150 nan 0.000 0.446 197 T N -3.794 110.760 114.554 0.000 0.000 2.985 197 T HA -0.105 4.245 4.350 0.001 0.000 0.266 197 T C 1.738 176.425 174.700 -0.023 0.000 1.076 197 T CA 1.558 63.651 62.100 -0.010 0.000 1.135 197 T CB -0.484 68.383 68.868 -0.001 0.000 0.890 197 T HN 0.660 nan 8.240 nan 0.000 0.480 198 H N 0.609 119.619 119.070 -0.100 0.000 2.395 198 H HA 0.170 4.727 4.556 0.001 0.000 0.299 198 H C 1.951 177.148 175.328 -0.218 0.000 1.070 198 H CA 1.317 57.273 56.048 -0.153 0.000 1.356 198 H CB -0.237 29.423 29.762 -0.171 0.000 1.401 198 H HN 0.210 nan 8.280 nan 0.000 0.524 199 V N 0.362 120.220 119.914 -0.094 0.000 2.453 199 V HA -0.146 3.974 4.120 0.001 0.000 0.247 199 V C 2.580 178.601 176.094 -0.123 0.000 1.048 199 V CA 1.414 63.631 62.300 -0.138 0.000 1.049 199 V CB -0.842 30.955 31.823 -0.043 0.000 0.672 199 V HN 0.662 nan 8.190 nan 0.000 0.457 200 A N -0.189 122.574 122.820 -0.096 0.000 1.968 200 A HA -0.178 4.142 4.320 0.001 0.000 0.217 200 A C 1.907 179.433 177.584 -0.097 0.000 1.169 200 A CA 1.789 53.780 52.037 -0.076 0.000 0.638 200 A CB -0.444 18.525 19.000 -0.052 0.000 0.812 200 A HN 0.515 nan 8.150 nan 0.000 0.446 201 D N -0.524 119.792 120.400 -0.142 0.000 2.162 201 D HA -0.045 4.596 4.640 0.001 0.000 0.203 201 D C 1.854 178.042 176.300 -0.186 0.000 0.967 201 D CA 0.699 54.606 54.000 -0.155 0.000 0.840 201 D CB -0.180 40.513 40.800 -0.178 0.000 0.972 201 D HN 0.405 nan 8.370 nan 0.000 0.482 202 L N 0.265 121.324 121.223 -0.272 0.000 2.044 202 L HA -0.037 4.303 4.340 0.001 0.000 0.205 202 L C 2.120 178.917 176.870 -0.121 0.000 1.075 202 L CA 1.214 55.905 54.840 -0.248 0.000 0.747 202 L CB -0.183 41.645 42.059 -0.386 0.000 0.903 202 L HN -0.020 nan 8.230 nan 0.000 0.435 203 A N -0.368 122.396 122.820 -0.093 0.000 1.933 203 A HA -0.110 4.210 4.320 0.001 0.000 0.218 203 A C 2.244 179.817 177.584 -0.018 0.000 1.175 203 A CA 1.494 53.513 52.037 -0.029 0.000 0.628 203 A CB -1.336 17.656 19.000 -0.013 0.000 0.814 203 A HN 0.541 nan 8.150 nan 0.000 0.444 204 G N -0.662 108.114 108.800 -0.039 0.000 2.408 204 G HA2 0.072 4.033 3.960 0.001 0.000 0.217 204 G HA3 0.072 4.033 3.960 0.001 0.000 0.217 204 G C 1.670 176.560 174.900 -0.018 0.000 1.150 204 G CA 1.193 46.277 45.100 -0.026 0.000 0.776 204 G HN 0.750 nan 8.290 nan 0.000 0.542 205 A N 0.558 123.356 122.820 -0.038 0.000 1.969 205 A HA 0.172 4.493 4.320 0.001 0.000 0.218 205 A C 2.345 179.920 177.584 -0.015 0.000 1.169 205 A CA 0.950 52.967 52.037 -0.034 0.000 0.635 205 A CB -0.263 18.702 19.000 -0.058 0.000 0.810 205 A HN 0.345 nan 8.150 nan 0.000 0.445 206 L N -1.180 120.039 121.223 -0.007 0.000 2.240 206 L HA -0.062 4.278 4.340 0.001 0.000 0.211 206 L C 2.907 179.800 176.870 0.038 0.000 1.106 206 L CA 0.918 55.763 54.840 0.008 0.000 0.793 206 L CB -0.640 41.428 42.059 0.015 0.000 0.927 206 L HN 0.427 nan 8.230 nan 0.000 0.446 207 A N 0.324 123.188 122.820 0.073 0.000 2.014 207 A HA 0.041 4.362 4.320 0.001 0.000 0.218 207 A C 2.400 180.114 177.584 0.217 0.000 1.163 207 A CA 1.331 53.479 52.037 0.184 0.000 0.652 207 A CB -0.322 18.753 19.000 0.125 0.000 0.808 207 A HN 0.352 nan 8.150 nan 0.000 0.449 208 A N -0.701 122.174 122.820 0.092 0.000 2.169 208 A HA 0.156 4.476 4.320 0.001 0.000 0.212 208 A C 1.260 178.859 177.584 0.025 0.000 1.153 208 A CA -0.147 51.928 52.037 0.063 0.000 0.756 208 A CB -0.093 18.923 19.000 0.026 0.000 0.813 208 A HN 0.335 nan 8.150 nan 0.000 0.471 209 R N 0.412 120.913 120.500 0.002 0.000 2.637 209 R HA 0.084 4.425 4.340 0.001 0.000 0.269 209 R C -0.334 175.926 176.300 -0.066 0.000 1.089 209 R CA -0.579 55.499 56.100 -0.036 0.000 1.177 209 R CB -0.170 30.103 30.300 -0.045 0.000 1.091 209 R HN 0.315 nan 8.270 nan 0.000 0.540 210 N N 2.201 120.852 118.700 -0.081 0.000 2.416 210 N HA -0.078 4.663 4.740 0.001 0.000 0.271 210 N C 0.791 176.226 175.510 -0.125 0.000 1.245 210 N CA 0.351 53.343 53.050 -0.097 0.000 0.940 210 N CB 0.638 39.069 38.487 -0.094 0.000 1.175 210 N HN 0.255 nan 8.380 nan 0.000 0.483 211 Q N 3.051 122.751 119.800 -0.167 0.000 2.124 211 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 211 Q C 1.628 177.551 176.000 -0.129 0.000 0.977 211 Q CA 1.676 57.359 55.803 -0.200 0.000 0.850 211 Q CB -0.589 27.924 28.738 -0.376 0.000 0.901 211 Q HN 0.774 nan 8.270 nan 0.000 0.429 212 A N 1.504 124.267 122.820 -0.095 0.000 1.883 212 A HA -0.127 4.194 4.320 0.001 0.000 0.217 212 A C -0.359 177.213 177.584 -0.020 0.000 1.186 212 A CA 1.365 53.375 52.037 -0.044 0.000 0.624 212 A CB -1.477 17.510 19.000 -0.022 0.000 0.822 212 A HN 0.284 nan 8.150 nan 0.000 0.444 213 P HA -0.026 nan 4.420 nan 0.000 0.225 213 P C 1.475 178.659 177.300 -0.195 0.000 1.156 213 P CA 0.378 63.393 63.100 -0.142 0.000 0.787 213 P CB 0.056 31.563 31.700 -0.322 0.000 0.802 214 L N -0.356 120.786 121.223 -0.134 0.000 2.027 214 L HA -0.067 4.274 4.340 0.001 0.000 0.206 214 L C 2.272 179.116 176.870 -0.044 0.000 1.074 214 L CA 1.873 56.655 54.840 -0.097 0.000 0.745 214 L CB -0.488 41.517 42.059 -0.089 0.000 0.898 214 L HN -0.224 nan 8.230 nan 0.000 0.433 215 R N -1.195 119.287 120.500 -0.030 0.000 2.073 215 R HA -0.064 4.277 4.340 0.001 0.000 0.229 215 R C 2.457 178.772 176.300 0.024 0.000 1.120 215 R CA 1.141 57.239 56.100 -0.003 0.000 0.967 215 R CB -0.353 29.942 30.300 -0.009 0.000 0.862 215 R HN 0.284 nan 8.270 nan 0.000 0.436 216 R N 0.239 120.771 120.500 0.054 0.000 2.092 216 R HA -0.076 4.264 4.340 0.001 0.000 0.231 216 R C 2.161 178.548 176.300 0.146 0.000 1.119 216 R CA 1.517 57.682 56.100 0.108 0.000 0.970 216 R CB -0.277 30.131 30.300 0.179 0.000 0.864 216 R HN 0.317 nan 8.270 nan 0.000 0.440 217 G N 0.618 109.509 108.800 0.151 0.000 2.421 217 G HA2 -0.204 3.757 3.960 0.001 0.000 0.217 217 G HA3 -0.204 3.757 3.960 0.001 0.000 0.217 217 G C 1.348 176.289 174.900 0.069 0.000 1.143 217 G CA 0.105 45.297 45.100 0.153 0.000 0.784 217 G HN 0.261 nan 8.290 nan 0.000 0.541 218 L N 0.642 121.882 121.223 0.029 0.000 2.044 218 L HA 0.039 4.379 4.340 0.001 0.000 0.205 218 L C 3.087 179.950 176.870 -0.012 0.000 1.075 218 L CA 1.977 56.820 54.840 0.005 0.000 0.747 218 L CB -0.286 41.776 42.059 0.006 0.000 0.903 218 L HN 0.526 nan 8.230 nan 0.000 0.435 219 E N -1.760 118.437 120.200 -0.005 0.000 2.204 219 E HA -0.189 4.161 4.350 0.001 0.000 0.194 219 E C 1.646 178.210 176.600 -0.059 0.000 0.989 219 E CA 1.631 58.010 56.400 -0.034 0.000 0.824 219 E CB -0.471 29.214 29.700 -0.024 0.000 0.756 219 E HN 0.377 nan 8.360 nan 0.000 0.477 220 T N 1.441 115.986 114.554 -0.016 0.000 2.812 220 T HA -0.089 4.261 4.350 0.001 0.000 0.264 220 T C 1.744 176.393 174.700 -0.085 0.000 1.042 220 T CA 1.026 63.129 62.100 0.005 0.000 1.140 220 T CB -0.233 68.686 68.868 0.085 0.000 0.870 220 T HN 0.111 nan 8.240 nan 0.000 0.445 221 L N 2.142 123.279 121.223 -0.145 0.000 2.017 221 L HA -0.064 4.276 4.340 0.001 0.000 0.208 221 L C 1.877 178.434 176.870 -0.521 0.000 1.073 221 L CA 1.729 56.309 54.840 -0.434 0.000 0.745 221 L CB -0.693 41.267 42.059 -0.165 0.000 0.894 221 L HN 0.103 nan 8.230 nan 0.000 0.432 222 N N -0.329 118.223 118.700 -0.247 0.000 2.309 222 N HA -0.120 4.621 4.740 0.001 0.000 0.182 222 N C 1.918 177.321 175.510 -0.179 0.000 1.018 222 N CA 1.072 54.024 53.050 -0.162 0.000 0.876 222 N CB -0.226 38.230 38.487 -0.052 0.000 0.972 222 N HN 0.447 nan 8.380 nan 0.000 0.434 223 R N 0.047 120.428 120.500 -0.199 0.000 2.062 223 R HA -0.053 4.287 4.340 0.001 0.000 0.226 223 R C 2.017 178.273 176.300 -0.075 0.000 1.125 223 R CA 1.099 57.117 56.100 -0.137 0.000 0.966 223 R CB -0.314 29.926 30.300 -0.099 0.000 0.861 223 R HN 0.491 nan 8.270 nan 0.000 0.433 224 H N -0.214 118.821 119.070 -0.058 0.000 2.495 224 H HA 0.035 4.592 4.556 0.001 0.000 0.287 224 H C 1.619 176.907 175.328 -0.066 0.000 1.033 224 H CA 0.856 56.863 56.048 -0.069 0.000 1.307 224 H CB -0.435 29.269 29.762 -0.096 0.000 1.401 224 H HN 0.105 nan 8.280 nan 0.000 0.555 225 L N 0.290 121.452 121.223 -0.100 0.000 2.465 225 L HA -0.013 4.327 4.340 0.001 0.000 0.224 225 L C 1.092 177.963 176.870 0.002 0.000 1.145 225 L CA 1.082 55.909 54.840 -0.022 0.000 0.834 225 L CB -0.089 41.905 42.059 -0.108 0.000 0.944 225 L HN 0.447 nan 8.230 nan 0.000 0.451 226 E N -0.486 119.713 120.200 -0.001 0.000 2.499 226 E HA 0.262 4.612 4.350 0.001 0.000 0.199 226 E C -0.235 176.374 176.600 0.014 0.000 1.016 226 E CA -0.085 56.319 56.400 0.008 0.000 0.933 226 E CB 0.643 30.348 29.700 0.008 0.000 1.050 226 E HN 0.358 nan 8.360 nan 0.000 0.462 227 L N 0.727 121.965 121.223 0.025 0.000 2.333 227 L HA 0.517 4.857 4.340 0.001 0.000 0.263 227 L C -2.376 174.503 176.870 0.014 0.000 1.014 227 L CA -2.357 52.496 54.840 0.021 0.000 0.820 227 L CB 1.541 43.616 42.059 0.027 0.000 1.352 227 L HN -0.176 nan 8.230 nan 0.000 0.421 228 P HA 0.187 nan 4.420 nan 0.000 0.274 228 P C 0.833 178.129 177.300 -0.006 0.000 1.256 228 P CA -0.567 62.537 63.100 0.005 0.000 0.795 228 P CB 0.836 32.543 31.700 0.011 0.000 1.038 229 L N 0.263 121.483 121.223 -0.004 0.000 2.013 229 L HA -0.234 4.107 4.340 0.001 0.000 0.212 229 L C 2.229 179.136 176.870 0.062 0.000 1.073 229 L CA 1.857 56.694 54.840 -0.006 0.000 0.753 229 L CB -0.382 41.705 42.059 0.047 0.000 0.890 229 L HN 0.587 nan 8.230 nan 0.000 0.432 230 E N -0.704 119.543 120.200 0.079 0.000 2.077 230 E HA -0.249 4.101 4.350 0.001 0.000 0.193 230 E C 2.099 178.746 176.600 0.080 0.000 0.989 230 E CA 1.090 57.549 56.400 0.098 0.000 0.800 230 E CB 0.139 29.872 29.700 0.054 0.000 0.746 230 E HN 0.500 nan 8.360 nan 0.000 0.452 231 Q N -0.589 119.235 119.800 0.039 0.000 2.230 231 Q HA -0.038 4.302 4.340 0.001 0.000 0.202 231 Q C 1.952 177.958 176.000 0.011 0.000 0.963 231 Q CA 0.893 56.712 55.803 0.026 0.000 0.866 231 Q CB 0.077 28.825 28.738 0.017 0.000 0.931 231 Q HN 0.263 nan 8.270 nan 0.000 0.452 232 A N -0.227 122.573 122.820 -0.035 0.000 1.930 232 A HA -0.170 4.150 4.320 0.001 0.000 0.217 232 A C 1.658 179.125 177.584 -0.196 0.000 1.175 232 A CA 1.050 53.003 52.037 -0.140 0.000 0.627 232 A CB -0.577 18.246 19.000 -0.294 0.000 0.815 232 A HN 0.282 nan 8.150 nan 0.000 0.443 233 Y N -0.312 119.933 120.300 -0.091 0.000 2.337 233 Y HA 0.085 4.635 4.550 0.000 0.000 0.293 233 Y C 2.835 178.700 175.900 -0.058 0.000 1.123 233 Y CA 0.362 58.409 58.100 -0.088 0.000 1.201 233 Y CB -0.528 37.885 38.460 -0.078 0.000 1.011 233 Y HN 0.317 nan 8.280 nan 0.000 0.545 234 A N -0.296 122.592 122.820 0.114 0.000 1.972 234 A HA -0.153 4.167 4.320 0.001 0.000 0.219 234 A C 2.275 179.880 177.584 0.035 0.000 1.169 234 A CA 1.461 53.532 52.037 0.057 0.000 0.635 234 A CB -0.858 18.165 19.000 0.038 0.000 0.810 234 A HN 0.512 nan 8.150 nan 0.000 0.446 235 L N -1.172 120.069 121.223 0.029 0.000 2.084 235 L HA -0.005 4.336 4.340 0.001 0.000 0.202 235 L C 2.875 179.758 176.870 0.021 0.000 1.074 235 L CA 1.210 56.063 54.840 0.022 0.000 0.757 235 L CB -0.428 41.649 42.059 0.030 0.000 0.918 235 L HN 0.382 nan 8.230 nan 0.000 0.444 236 A N -0.594 122.237 122.820 0.018 0.000 1.902 236 A HA -0.194 4.126 4.320 0.001 0.000 0.217 236 A C 2.170 179.769 177.584 0.025 0.000 1.181 236 A CA 2.214 54.263 52.037 0.020 0.000 0.623 236 A CB -1.017 17.950 19.000 -0.056 0.000 0.818 236 A HN 0.493 nan 8.150 nan 0.000 0.443 237 T N 0.731 115.316 114.554 0.052 0.000 2.665 237 T HA -0.099 4.251 4.350 0.001 0.000 0.268 237 T C -0.076 174.608 174.700 -0.028 0.000 1.035 237 T CA 1.968 64.081 62.100 0.021 0.000 1.151 237 T CB -1.251 67.629 68.868 0.021 0.000 0.862 237 T HN 0.447 nan 8.240 nan 0.000 0.438 238 P HA 0.120 nan 4.420 nan 0.000 0.222 238 P C 0.648 177.898 177.300 -0.082 0.000 1.153 238 P CA 0.304 63.378 63.100 -0.044 0.000 0.798 238 P CB -0.044 31.640 31.700 -0.027 0.000 0.796 242 E N 0.099 120.280 120.200 -0.032 0.000 2.204 242 E HA -0.191 4.159 4.350 0.001 0.000 0.194 242 E C 1.999 178.668 176.600 0.114 0.000 0.989 242 E CA 1.404 57.807 56.400 0.005 0.000 0.824 242 E CB 0.047 29.716 29.700 -0.051 0.000 0.756 242 E HN 0.703 nan 8.360 nan 0.000 0.477 243 H N -0.668 118.489 119.070 0.145 0.000 2.326 243 H HA -0.028 4.529 4.556 0.001 0.000 0.301 243 H C 0.699 176.061 175.328 0.056 0.000 1.081 243 H CA 0.670 56.780 56.048 0.104 0.000 1.334 243 H CB -0.512 29.343 29.762 0.156 0.000 1.385 243 H HN 0.056 nan 8.280 nan 0.000 0.504 247 P HA 0.514 nan 4.420 nan 0.000 0.274 247 P C -0.361 176.918 177.300 -0.036 0.000 1.291 247 P CA 0.211 63.300 63.100 -0.018 0.000 0.815 247 P CB 0.881 32.574 31.700 -0.011 0.000 0.897 248 G N 0.000 108.769 108.800 -0.052 0.000 5.446 248 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 248 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 248 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 248 G HN 0.000 nan 8.290 nan 0.000 0.925