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 2fm8_1_C DATA FIRST_RESID 23 DATA SEQUENCE QATNLAANLS AVRESATATL SGXXXXXXXE DFPALIKQAS LDALFKCGKD DATA SEQUENCE AEALKEVFTN SNNVAGKKAI MEFAGLFRSA LNATSDSPEA KTLLMKVGAE DATA SEQUENCE YTAQIIKDGL KEKSAFGPWL PETKKAEAKL ENLEKQLLDI IKNNXXXELS DATA SEQUENCE KLSTNLVMQE VMPYIASCIE HNFGCTLDPL TRSNLTHLVD KAAAKAVEAL DATA SEQUENCE DMCHQKLXXX XXXXXXXEAR HLEMQTLIPL LLRNVFAQIP 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 23 Q HA 0.000 nan 4.340 nan 0.000 0.214 23 Q C 0.000 176.001 176.000 0.001 0.000 1.003 23 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 23 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 24 A N 0.973 123.794 122.820 0.001 0.000 2.483 24 A HA 0.436 4.756 4.320 0.000 0.000 0.238 24 A C 0.616 178.201 177.584 0.001 0.000 1.070 24 A CA 0.747 52.785 52.037 0.001 0.000 0.770 24 A CB -0.159 18.841 19.000 0.001 0.000 1.008 24 A HN 0.649 nan 8.150 nan 0.000 0.497 25 T N 0.438 114.993 114.554 0.001 0.000 2.813 25 T HA 0.102 4.452 4.350 0.000 0.000 0.297 25 T C 1.035 175.736 174.700 0.002 0.000 1.036 25 T CA -0.022 62.079 62.100 0.001 0.000 1.044 25 T CB 0.295 69.164 68.868 0.002 0.000 0.993 25 T HN 0.573 nan 8.240 nan 0.000 0.535 26 N N 0.141 118.842 118.700 0.002 0.000 2.104 26 N HA -0.097 4.643 4.740 0.000 0.000 0.190 26 N C 1.720 177.231 175.510 0.002 0.000 1.024 26 N CA 1.120 54.172 53.050 0.002 0.000 0.853 26 N CB -0.915 37.573 38.487 0.002 0.000 1.008 26 N HN 0.635 nan 8.380 nan 0.000 0.424 27 L N 1.024 122.248 121.223 0.002 0.000 2.012 27 L HA -0.097 4.243 4.340 0.000 0.000 0.210 27 L C 2.064 178.935 176.870 0.002 0.000 1.073 27 L CA 1.950 56.791 54.840 0.002 0.000 0.748 27 L CB -1.058 41.002 42.059 0.002 0.000 0.891 27 L HN 0.149 nan 8.230 nan 0.000 0.431 28 A N -0.365 122.456 122.820 0.002 0.000 1.902 28 A HA -0.086 4.234 4.320 0.000 0.000 0.217 28 A C 2.436 180.020 177.584 0.001 0.000 1.181 28 A CA 1.916 53.953 52.037 0.001 0.000 0.623 28 A CB -1.274 17.727 19.000 0.001 0.000 0.818 28 A HN 0.634 nan 8.150 nan 0.000 0.443 29 A N -0.417 122.404 122.820 0.001 0.000 2.067 29 A HA -0.107 4.213 4.320 0.000 0.000 0.219 29 A C 1.544 179.129 177.584 0.001 0.000 1.158 29 A CA 1.625 53.663 52.037 0.001 0.000 0.661 29 A CB -0.521 18.479 19.000 0.001 0.000 0.801 29 A HN 0.647 nan 8.150 nan 0.000 0.452 30 N N -1.311 117.390 118.700 0.001 0.000 2.203 30 N HA 0.256 4.996 4.740 0.000 0.000 0.207 30 N C -0.329 175.181 175.510 0.001 0.000 1.130 30 N CA -0.291 52.760 53.050 0.001 0.000 0.861 30 N CB 0.448 38.936 38.487 0.002 0.000 1.005 30 N HN 0.378 nan 8.380 nan 0.000 0.507 31 L N 0.451 121.674 121.223 0.001 0.000 2.367 31 L HA 0.206 4.546 4.340 0.000 0.000 0.275 31 L C 1.174 178.045 176.870 0.001 0.000 1.129 31 L CA 0.412 55.253 54.840 0.001 0.000 0.839 31 L CB 1.190 43.249 42.059 0.001 0.000 1.133 31 L HN -0.074 nan 8.230 nan 0.000 0.453 32 S N 3.359 119.060 115.700 0.001 0.000 2.539 32 S HA 0.665 5.135 4.470 0.000 0.000 0.226 32 S C 0.213 174.814 174.600 0.001 0.000 1.054 32 S CA 0.356 58.556 58.200 0.001 0.000 0.910 32 S CB 0.174 63.375 63.200 0.001 0.000 0.818 32 S HN 1.002 nan 8.310 nan 0.000 0.490 33 A N 0.080 122.900 122.820 0.001 0.000 2.583 33 A HA 0.610 4.930 4.320 0.000 0.000 0.292 33 A C -1.775 175.810 177.584 0.001 0.000 1.045 33 A CA -0.517 51.521 52.037 0.001 0.000 0.672 33 A CB 1.113 20.113 19.000 0.001 0.000 1.283 33 A HN 0.384 nan 8.150 nan 0.000 0.419 34 V N 2.082 121.997 119.914 0.001 0.000 2.444 34 V HA 0.788 4.908 4.120 0.000 0.000 0.294 34 V C 0.133 176.228 176.094 0.001 0.000 1.022 34 V CA -0.410 61.890 62.300 0.001 0.000 0.850 34 V CB 1.226 33.050 31.823 0.001 0.000 0.992 34 V HN 1.164 nan 8.190 nan 0.000 0.426 35 R N 3.181 123.682 120.500 0.001 0.000 2.846 35 R HA 0.808 5.149 4.340 0.000 0.000 0.263 35 R C -1.156 175.145 176.300 0.001 0.000 1.080 35 R CA -1.047 55.053 56.100 0.001 0.000 0.961 35 R CB 2.322 32.623 30.300 0.001 0.000 1.231 35 R HN 0.676 nan 8.270 nan 0.000 0.465 36 E N 0.407 120.608 120.200 0.001 0.000 2.281 36 E HA 0.510 4.861 4.350 0.000 0.000 0.262 36 E C -1.327 175.273 176.600 0.001 0.000 0.933 36 E CA -1.080 55.321 56.400 0.001 0.000 0.809 36 E CB 2.177 31.878 29.700 0.001 0.000 1.242 36 E HN 0.486 nan 8.360 nan 0.000 0.418 37 S N 0.001 115.701 115.700 0.001 0.000 2.619 37 S HA 0.525 4.995 4.470 0.000 0.000 0.280 37 S C -0.205 174.396 174.600 0.001 0.000 1.150 37 S CA -0.053 58.147 58.200 0.001 0.000 0.978 37 S CB 1.425 64.625 63.200 0.001 0.000 1.041 37 S HN 0.688 nan 8.310 nan 0.000 0.485 38 A N 3.332 126.153 122.820 0.000 0.000 2.169 38 A HA 0.142 4.463 4.320 0.000 0.000 0.212 38 A C 2.005 179.589 177.584 0.000 0.000 1.153 38 A CA 1.459 53.496 52.037 0.000 0.000 0.756 38 A CB -0.783 18.217 19.000 0.000 0.000 0.813 38 A HN 0.935 nan 8.150 nan 0.000 0.471 39 T N -0.663 113.891 114.554 0.000 0.000 2.901 39 T HA 0.303 4.653 4.350 0.000 0.000 0.252 39 T C 1.072 175.772 174.700 0.000 0.000 1.035 39 T CA 0.901 63.001 62.100 0.000 0.000 1.142 39 T CB -0.574 68.294 68.868 0.000 0.000 0.869 39 T HN 0.583 nan 8.240 nan 0.000 0.442 40 A N 1.383 124.203 122.820 0.001 0.000 2.515 40 A HA 0.507 4.827 4.320 0.000 0.000 0.263 40 A C 0.320 177.904 177.584 0.001 0.000 1.096 40 A CA 0.299 52.336 52.037 0.001 0.000 0.769 40 A CB -0.532 18.469 19.000 0.001 0.000 1.040 40 A HN 0.502 nan 8.150 nan 0.000 0.505 41 T N 2.719 117.274 114.554 0.001 0.000 2.932 41 T HA 0.508 4.858 4.350 0.000 0.000 0.318 41 T C -0.347 174.354 174.700 0.001 0.000 1.265 41 T CA -0.520 61.581 62.100 0.001 0.000 1.036 41 T CB 0.523 69.391 68.868 0.001 0.000 1.209 41 T HN 0.535 nan 8.240 nan 0.000 0.484 42 L N 2.371 123.595 121.223 0.001 0.000 2.488 42 L HA 0.765 5.105 4.340 0.000 0.000 0.249 42 L C 0.276 177.147 176.870 0.001 0.000 1.151 42 L CA -0.637 54.204 54.840 0.002 0.000 0.806 42 L CB 1.483 43.544 42.059 0.002 0.000 1.261 42 L HN 0.824 nan 8.230 nan 0.000 0.484 43 S N -0.876 114.825 115.700 0.001 0.000 2.548 43 S HA 0.717 5.187 4.470 0.000 0.000 0.276 43 S C -0.501 174.100 174.600 0.001 0.000 1.129 43 S CA -0.637 57.564 58.200 0.001 0.000 0.931 43 S CB 1.706 64.906 63.200 0.000 0.000 1.068 43 S HN 0.755 nan 8.310 nan 0.000 0.480 53 D N 3.073 123.235 120.400 -0.397 0.000 2.485 53 D HA 0.230 4.870 4.640 0.000 0.000 0.229 53 D C -0.159 176.010 176.300 -0.219 0.000 1.101 53 D CA -0.507 53.358 54.000 -0.226 0.000 0.906 53 D CB 0.177 40.918 40.800 -0.099 0.000 1.019 53 D HN 0.308 nan 8.370 nan 0.000 0.516 54 F N 2.644 122.602 119.950 0.013 0.000 2.146 54 F HA 0.051 4.578 4.527 0.000 0.000 0.298 54 F C -0.557 175.250 175.800 0.011 0.000 1.096 54 F CA 0.437 58.443 58.000 0.011 0.000 1.275 54 F CB -1.345 37.660 39.000 0.009 0.000 1.008 54 F HN 0.365 nan 8.300 nan 0.000 0.480 55 P HA -0.198 nan 4.420 nan 0.000 0.215 55 P C 1.548 178.889 177.300 0.068 0.000 1.153 55 P CA 2.185 65.348 63.100 0.104 0.000 0.853 55 P CB -0.195 31.556 31.700 0.085 0.000 0.788 56 A N -0.759 122.089 122.820 0.046 0.000 1.902 56 A HA -0.184 4.136 4.320 0.000 0.000 0.217 56 A C 2.145 179.742 177.584 0.022 0.000 1.181 56 A CA 1.406 53.462 52.037 0.031 0.000 0.623 56 A CB -1.681 17.327 19.000 0.012 0.000 0.818 56 A HN 0.102 nan 8.150 nan 0.000 0.443 57 L N -0.111 121.121 121.223 0.015 0.000 2.043 57 L HA -0.174 4.166 4.340 0.000 0.000 0.212 57 L C 2.321 179.211 176.870 0.033 0.000 1.075 57 L CA 1.790 56.642 54.840 0.021 0.000 0.752 57 L CB -0.538 41.541 42.059 0.034 0.000 0.891 57 L HN 0.458 nan 8.230 nan 0.000 0.432 58 I N -1.092 119.510 120.570 0.053 0.000 2.226 58 I HA -0.322 3.848 4.170 0.000 0.000 0.245 58 I C 2.417 178.539 176.117 0.008 0.000 1.100 58 I CA 1.247 62.571 61.300 0.039 0.000 1.374 58 I CB -0.325 37.707 38.000 0.053 0.000 1.057 58 I HN 0.193 nan 8.210 nan 0.000 0.413 59 K N 0.171 120.577 120.400 0.010 0.000 2.057 59 K HA -0.251 4.069 4.320 0.000 0.000 0.207 59 K C 2.202 178.757 176.600 -0.075 0.000 1.049 59 K CA 1.332 57.609 56.287 -0.017 0.000 0.931 59 K CB -0.227 32.285 32.500 0.020 0.000 0.714 59 K HN 0.343 nan 8.250 nan 0.000 0.440 60 Q N 0.571 120.338 119.800 -0.054 0.000 2.096 60 Q HA -0.183 4.157 4.340 0.000 0.000 0.204 60 Q C 1.981 177.920 176.000 -0.103 0.000 0.982 60 Q CA 1.722 57.476 55.803 -0.082 0.000 0.850 60 Q CB -0.098 28.624 28.738 -0.027 0.000 0.901 60 Q HN 0.336 nan 8.270 nan 0.000 0.422 61 A N -0.092 122.692 122.820 -0.060 0.000 1.972 61 A HA -0.140 4.181 4.320 0.000 0.000 0.219 61 A C 2.194 179.728 177.584 -0.082 0.000 1.169 61 A CA 1.676 53.681 52.037 -0.053 0.000 0.635 61 A CB -0.630 18.360 19.000 -0.017 0.000 0.810 61 A HN 0.423 nan 8.150 nan 0.000 0.446 62 S N -0.641 114.998 115.700 -0.101 0.000 2.368 62 S HA -0.032 4.438 4.470 0.000 0.000 0.224 62 S C 1.867 176.321 174.600 -0.243 0.000 1.029 62 S CA 1.183 59.311 58.200 -0.120 0.000 0.988 62 S CB -0.401 62.745 63.200 -0.091 0.000 0.838 62 S HN 0.524 nan 8.310 nan 0.000 0.462 63 L N 1.022 122.013 121.223 -0.386 0.000 2.093 63 L HA -0.090 4.250 4.340 0.000 0.000 0.208 63 L C 2.156 178.577 176.870 -0.747 0.000 1.085 63 L CA 1.130 55.500 54.840 -0.784 0.000 0.755 63 L CB -0.552 40.919 42.059 -0.980 0.000 0.904 63 L HN 0.226 nan 8.230 nan 0.000 0.435 64 D N 0.262 120.453 120.400 -0.349 0.000 2.144 64 D HA -0.162 4.478 4.640 0.000 0.000 0.199 64 D C 2.221 178.453 176.300 -0.114 0.000 0.984 64 D CA 1.420 55.331 54.000 -0.148 0.000 0.834 64 D CB 0.005 40.771 40.800 -0.056 0.000 0.955 64 D HN 0.308 nan 8.370 nan 0.000 0.465 65 A N 0.501 123.249 122.820 -0.120 0.000 1.933 65 A HA -0.144 4.176 4.320 0.000 0.000 0.218 65 A C 2.127 179.591 177.584 -0.200 0.000 1.175 65 A CA 1.033 53.047 52.037 -0.037 0.000 0.628 65 A CB -0.565 18.478 19.000 0.071 0.000 0.814 65 A HN 0.262 nan 8.150 nan 0.000 0.444 66 L N -1.698 119.305 121.223 -0.367 0.000 2.023 66 L HA 0.051 4.391 4.340 0.000 0.000 0.205 66 L C 2.009 178.766 176.870 -0.188 0.000 1.073 66 L CA 1.829 56.337 54.840 -0.553 0.000 0.745 66 L CB -0.752 41.091 42.059 -0.360 0.000 0.900 66 L HN 0.297 nan 8.230 nan 0.000 0.435 67 F N 1.078 120.914 119.950 -0.189 0.000 2.333 67 F HA -0.124 4.403 4.527 0.000 0.000 0.300 67 F C 2.369 178.109 175.800 -0.099 0.000 1.083 67 F CA 1.124 59.046 58.000 -0.130 0.000 1.395 67 F CB -1.273 37.659 39.000 -0.114 0.000 1.056 67 F HN 0.346 nan 8.300 nan 0.000 0.529 68 K N -0.285 120.162 120.400 0.078 0.000 2.211 68 K HA -0.179 4.141 4.320 0.000 0.000 0.204 68 K C 1.775 178.394 176.600 0.033 0.000 1.047 68 K CA 1.939 58.253 56.287 0.044 0.000 0.935 68 K CB -0.925 31.597 32.500 0.037 0.000 0.728 68 K HN 0.245 nan 8.250 nan 0.000 0.452 69 C N 1.348 120.649 119.300 0.002 0.000 2.500 69 C HA 0.198 4.659 4.460 0.000 0.000 0.273 69 C C 1.554 176.566 174.990 0.035 0.000 1.428 69 C CA -0.301 58.731 59.018 0.025 0.000 1.766 69 C CB -1.284 26.455 27.740 -0.003 0.000 1.817 69 C HN 0.630 nan 8.230 nan 0.000 0.543 70 G N 0.080 108.896 108.800 0.026 0.000 2.616 70 G HA2 0.263 4.223 3.960 0.000 0.000 0.268 70 G HA3 0.263 4.223 3.960 0.000 0.000 0.268 70 G C 0.672 175.570 174.900 -0.003 0.000 1.213 70 G CA -0.368 44.733 45.100 0.002 0.000 0.926 70 G HN 0.413 nan 8.290 nan 0.000 0.523 71 K N -0.983 119.408 120.400 -0.015 0.000 2.097 71 K HA -0.044 4.276 4.320 0.000 0.000 0.206 71 K C 0.057 176.645 176.600 -0.020 0.000 1.049 71 K CA 1.217 57.496 56.287 -0.013 0.000 0.933 71 K CB 0.190 32.680 32.500 -0.016 0.000 0.717 71 K HN 0.424 nan 8.250 nan 0.000 0.442 72 D N -1.399 118.976 120.400 -0.041 0.000 2.375 72 D HA 0.226 4.866 4.640 0.000 0.000 0.241 72 D C 0.039 176.293 176.300 -0.076 0.000 1.361 72 D CA -0.164 53.809 54.000 -0.046 0.000 0.995 72 D CB 1.394 42.166 40.800 -0.048 0.000 1.312 72 D HN 0.024 nan 8.370 nan 0.000 0.576 73 A N 3.569 126.364 122.820 -0.041 0.000 1.940 73 A HA -0.182 4.138 4.320 0.000 0.000 0.219 73 A C 1.760 179.305 177.584 -0.065 0.000 1.176 73 A CA 1.419 53.438 52.037 -0.031 0.000 0.631 73 A CB -0.220 18.813 19.000 0.056 0.000 0.814 73 A HN 0.655 nan 8.150 nan 0.000 0.446 74 E N -0.405 119.772 120.200 -0.039 0.000 2.077 74 E HA -0.109 4.241 4.350 0.000 0.000 0.193 74 E C 2.312 178.868 176.600 -0.074 0.000 0.989 74 E CA 0.913 57.293 56.400 -0.033 0.000 0.800 74 E CB -0.282 29.408 29.700 -0.016 0.000 0.746 74 E HN 0.633 nan 8.360 nan 0.000 0.452 75 A N 1.033 123.795 122.820 -0.097 0.000 1.972 75 A HA -0.139 4.181 4.320 0.000 0.000 0.219 75 A C 2.156 179.623 177.584 -0.195 0.000 1.169 75 A CA 0.927 52.896 52.037 -0.114 0.000 0.635 75 A CB -0.498 18.444 19.000 -0.096 0.000 0.810 75 A HN 0.119 nan 8.150 nan 0.000 0.446 76 L N -0.640 120.382 121.223 -0.336 0.000 2.027 76 L HA -0.188 4.152 4.340 0.000 0.000 0.206 76 L C 2.571 179.088 176.870 -0.588 0.000 1.074 76 L CA 1.634 56.077 54.840 -0.662 0.000 0.745 76 L CB -0.359 40.976 42.059 -1.207 0.000 0.898 76 L HN 0.325 nan 8.230 nan 0.000 0.433 77 K N -0.354 119.842 120.400 -0.339 0.000 2.103 77 K HA -0.238 4.082 4.320 0.000 0.000 0.207 77 K C 2.039 178.681 176.600 0.070 0.000 1.048 77 K CA 1.404 57.708 56.287 0.027 0.000 0.930 77 K CB -0.121 32.442 32.500 0.105 0.000 0.716 77 K HN 0.336 nan 8.250 nan 0.000 0.444 78 E N 0.657 120.850 120.200 -0.011 0.000 2.072 78 E HA -0.147 4.203 4.350 0.000 0.000 0.191 78 E C 2.013 178.613 176.600 0.000 0.000 0.985 78 E CA 0.858 57.260 56.400 0.004 0.000 0.801 78 E CB 0.203 29.890 29.700 -0.022 0.000 0.750 78 E HN 0.019 nan 8.360 nan 0.000 0.452 79 V N 0.995 120.884 119.914 -0.042 0.000 2.287 79 V HA -0.264 3.856 4.120 0.000 0.000 0.248 79 V C 2.087 178.181 176.094 0.000 0.000 1.053 79 V CA 2.039 64.310 62.300 -0.048 0.000 1.027 79 V CB -0.618 31.142 31.823 -0.106 0.000 0.646 79 V HN 0.326 nan 8.190 nan 0.000 0.447 80 F N 1.114 121.014 119.950 -0.083 0.000 2.075 80 F HA -0.208 4.319 4.527 0.000 0.000 0.297 80 F C 2.535 178.345 175.800 0.017 0.000 1.113 80 F CA 2.340 60.340 58.000 0.001 0.000 1.218 80 F CB -0.558 38.531 39.000 0.148 0.000 0.984 80 F HN 0.073 nan 8.300 nan 0.000 0.472 81 T N 0.646 115.331 114.554 0.218 0.000 2.833 81 T HA -0.170 4.180 4.350 0.000 0.000 0.269 81 T C 1.495 176.185 174.700 -0.018 0.000 1.054 81 T CA 1.547 63.716 62.100 0.114 0.000 1.135 81 T CB -0.313 68.645 68.868 0.150 0.000 0.869 81 T HN 0.241 nan 8.240 nan 0.000 0.466 82 N N 0.986 119.669 118.700 -0.028 0.000 2.412 82 N HA 0.098 4.838 4.740 0.000 0.000 0.184 82 N C 0.673 176.136 175.510 -0.078 0.000 1.101 82 N CA 0.075 53.098 53.050 -0.045 0.000 0.881 82 N CB 0.002 38.472 38.487 -0.030 0.000 0.969 82 N HN 0.221 nan 8.380 nan 0.000 0.459 83 S N 0.412 116.032 115.700 -0.134 0.000 2.576 83 S HA 0.169 4.639 4.470 0.000 0.000 0.276 83 S C 0.730 175.243 174.600 -0.144 0.000 1.339 83 S CA -0.296 57.814 58.200 -0.150 0.000 1.039 83 S CB 0.346 63.412 63.200 -0.222 0.000 0.902 83 S HN 0.251 nan 8.310 nan 0.000 0.516 84 N N 2.403 121.044 118.700 -0.099 0.000 2.204 84 N HA 0.147 4.887 4.740 0.000 0.000 0.219 84 N C -0.687 174.781 175.510 -0.069 0.000 1.151 84 N CA -0.226 52.776 53.050 -0.080 0.000 0.867 84 N CB 0.244 38.700 38.487 -0.051 0.000 1.043 84 N HN 0.390 nan 8.380 nan 0.000 0.516 85 N N 1.500 120.154 118.700 -0.078 0.000 2.439 85 N HA 0.077 4.817 4.740 0.000 0.000 0.243 85 N C 0.958 176.441 175.510 -0.044 0.000 1.088 85 N CA 0.012 53.037 53.050 -0.041 0.000 0.940 85 N CB 0.902 39.378 38.487 -0.017 0.000 1.180 85 N HN -0.126 nan 8.380 nan 0.000 0.505 86 V N 3.722 123.622 119.914 -0.023 0.000 2.261 86 V HA -0.251 3.869 4.120 0.000 0.000 0.246 86 V C 2.317 178.430 176.094 0.031 0.000 1.047 86 V CA 2.363 64.658 62.300 -0.008 0.000 1.015 86 V CB -0.876 30.950 31.823 0.004 0.000 0.642 86 V HN 0.746 nan 8.190 nan 0.000 0.446 87 A N 0.345 123.194 122.820 0.049 0.000 1.933 87 A HA -0.065 4.255 4.320 0.000 0.000 0.218 87 A C 2.408 180.074 177.584 0.137 0.000 1.175 87 A CA 1.891 53.982 52.037 0.089 0.000 0.628 87 A CB -1.218 17.827 19.000 0.074 0.000 0.814 87 A HN 0.537 nan 8.150 nan 0.000 0.444 88 G N -0.239 108.635 108.800 0.123 0.000 2.421 88 G HA2 -0.245 3.715 3.960 0.000 0.000 0.216 88 G HA3 -0.245 3.715 3.960 0.000 0.000 0.216 88 G C 1.686 176.680 174.900 0.157 0.000 1.171 88 G CA 1.158 46.369 45.100 0.184 0.000 0.775 88 G HN 0.568 nan 8.290 nan 0.000 0.543 89 K N 0.211 120.641 120.400 0.049 0.000 2.097 89 K HA -0.032 4.288 4.320 0.000 0.000 0.206 89 K C 2.424 179.184 176.600 0.267 0.000 1.049 89 K CA 1.239 57.566 56.287 0.066 0.000 0.933 89 K CB -0.104 32.226 32.500 -0.283 0.000 0.717 89 K HN 0.306 nan 8.250 nan 0.000 0.442 90 K N 0.981 121.496 120.400 0.192 0.000 2.057 90 K HA -0.126 4.194 4.320 0.000 0.000 0.207 90 K C 2.101 178.860 176.600 0.266 0.000 1.049 90 K CA 1.255 57.668 56.287 0.210 0.000 0.931 90 K CB -0.108 32.486 32.500 0.156 0.000 0.714 90 K HN 0.112 nan 8.250 nan 0.000 0.440 91 A N 1.363 124.369 122.820 0.311 0.000 1.908 91 A HA -0.148 4.172 4.320 0.000 0.000 0.218 91 A C 2.081 179.962 177.584 0.494 0.000 1.181 91 A CA 1.597 53.885 52.037 0.418 0.000 0.627 91 A CB -0.550 18.754 19.000 0.506 0.000 0.818 91 A HN 0.370 nan 8.150 nan 0.000 0.445 92 I N -1.725 119.119 120.570 0.456 0.000 2.202 92 I HA -0.239 3.931 4.170 0.000 0.000 0.242 92 I C 2.617 178.927 176.117 0.322 0.000 1.091 92 I CA 1.696 63.268 61.300 0.453 0.000 1.368 92 I CB -0.235 37.988 38.000 0.371 0.000 1.058 92 I HN 0.361 nan 8.210 nan 0.000 0.410 93 M N 0.798 120.562 119.600 0.273 0.000 2.108 93 M HA -0.247 4.233 4.480 0.000 0.000 0.261 93 M C 2.178 178.566 176.300 0.146 0.000 1.066 93 M CA 1.830 57.217 55.300 0.145 0.000 1.107 93 M CB -0.489 32.220 32.600 0.183 0.000 1.356 93 M HN 0.167 nan 8.290 nan 0.000 0.406 94 E N -1.085 119.236 120.200 0.202 0.000 2.038 94 E HA -0.255 4.095 4.350 0.000 0.000 0.195 94 E C 2.021 178.713 176.600 0.154 0.000 1.000 94 E CA 1.680 58.182 56.400 0.169 0.000 0.803 94 E CB -0.436 29.385 29.700 0.201 0.000 0.750 94 E HN 0.552 nan 8.360 nan 0.000 0.448 95 F N 1.079 121.068 119.950 0.066 0.000 2.091 95 F HA -0.264 4.263 4.527 0.000 0.000 0.299 95 F C 2.229 178.025 175.800 -0.007 0.000 1.103 95 F CA 1.863 59.838 58.000 -0.041 0.000 1.228 95 F CB -0.340 38.527 39.000 -0.221 0.000 0.984 95 F HN 0.117 nan 8.300 nan 0.000 0.477 96 A N -0.014 122.936 122.820 0.216 0.000 1.902 96 A HA -0.080 4.240 4.320 0.000 0.000 0.217 96 A C 2.464 180.084 177.584 0.059 0.000 1.181 96 A CA 1.713 53.800 52.037 0.084 0.000 0.623 96 A CB -1.767 17.176 19.000 -0.095 0.000 0.818 96 A HN 0.502 nan 8.150 nan 0.000 0.443 97 G N -0.205 108.611 108.800 0.028 0.000 2.421 97 G HA2 -0.157 3.803 3.960 0.000 0.000 0.216 97 G HA3 -0.157 3.803 3.960 0.000 0.000 0.216 97 G C 1.546 176.431 174.900 -0.025 0.000 1.171 97 G CA 1.013 46.117 45.100 0.006 0.000 0.775 97 G HN 0.429 nan 8.290 nan 0.000 0.543 98 L N -0.770 120.408 121.223 -0.074 0.000 2.131 98 L HA 0.016 4.356 4.340 0.000 0.000 0.210 98 L C 2.529 179.287 176.870 -0.187 0.000 1.092 98 L CA 0.782 55.527 54.840 -0.159 0.000 0.759 98 L CB -0.350 41.555 42.059 -0.257 0.000 0.903 98 L HN 0.255 nan 8.230 nan 0.000 0.435 99 F N 0.884 120.661 119.950 -0.289 0.000 2.134 99 F HA -0.233 4.294 4.527 0.000 0.000 0.299 99 F C 2.826 178.552 175.800 -0.124 0.000 1.097 99 F CA 1.597 59.463 58.000 -0.224 0.000 1.264 99 F CB -0.142 38.783 39.000 -0.126 0.000 1.001 99 F HN -0.091 nan 8.300 nan 0.000 0.479 100 R N -0.062 120.474 120.500 0.060 0.000 2.081 100 R HA -0.140 4.200 4.340 0.000 0.000 0.235 100 R C 2.165 178.406 176.300 -0.098 0.000 1.131 100 R CA 1.922 58.025 56.100 0.004 0.000 0.960 100 R CB -0.587 29.735 30.300 0.036 0.000 0.856 100 R HN 0.254 nan 8.270 nan 0.000 0.436 101 S N 0.543 116.178 115.700 -0.109 0.000 2.368 101 S HA -0.107 4.363 4.470 0.000 0.000 0.225 101 S C 2.013 176.514 174.600 -0.165 0.000 1.030 101 S CA 1.140 59.269 58.200 -0.117 0.000 0.999 101 S CB -0.211 62.927 63.200 -0.103 0.000 0.844 101 S HN 0.591 nan 8.310 nan 0.000 0.459 102 A N 1.211 123.882 122.820 -0.247 0.000 1.930 102 A HA -0.005 4.315 4.320 0.000 0.000 0.217 102 A C 2.101 179.502 177.584 -0.304 0.000 1.175 102 A CA 1.171 53.036 52.037 -0.287 0.000 0.627 102 A CB -0.653 18.120 19.000 -0.379 0.000 0.815 102 A HN 0.406 nan 8.150 nan 0.000 0.443 103 L N 0.462 121.453 121.223 -0.386 0.000 2.083 103 L HA -0.169 4.171 4.340 0.000 0.000 0.209 103 L C 1.819 178.596 176.870 -0.155 0.000 1.083 103 L CA 2.040 56.707 54.840 -0.288 0.000 0.752 103 L CB -0.719 41.184 42.059 -0.260 0.000 0.899 103 L HN 0.326 nan 8.230 nan 0.000 0.433 104 N N 0.104 118.727 118.700 -0.129 0.000 2.137 104 N HA -0.161 4.580 4.740 0.000 0.000 0.190 104 N C 1.645 177.107 175.510 -0.080 0.000 1.017 104 N CA 1.676 54.676 53.050 -0.084 0.000 0.859 104 N CB -0.377 38.068 38.487 -0.070 0.000 1.002 104 N HN 0.541 nan 8.380 nan 0.000 0.428 105 A N -0.608 122.153 122.820 -0.098 0.000 2.169 105 A HA 0.075 4.395 4.320 0.000 0.000 0.210 105 A C 1.768 179.306 177.584 -0.077 0.000 1.168 105 A CA 1.074 53.064 52.037 -0.079 0.000 0.813 105 A CB -0.168 18.785 19.000 -0.079 0.000 0.861 105 A HN 0.402 nan 8.150 nan 0.000 0.481 106 T N -4.190 110.306 114.554 -0.097 0.000 3.054 106 T HA 0.153 4.503 4.350 0.000 0.000 0.255 106 T C 1.251 175.910 174.700 -0.069 0.000 1.035 106 T CA 0.797 62.846 62.100 -0.086 0.000 0.941 106 T CB 0.158 68.959 68.868 -0.111 0.000 1.026 106 T HN 0.072 nan 8.240 nan 0.000 0.533 107 S N 1.958 117.619 115.700 -0.064 0.000 2.561 107 S HA 0.030 4.500 4.470 0.000 0.000 0.225 107 S C 1.030 175.610 174.600 -0.033 0.000 0.977 107 S CA 0.407 58.579 58.200 -0.046 0.000 0.926 107 S CB -0.137 63.037 63.200 -0.043 0.000 0.769 107 S HN 0.542 nan 8.310 nan 0.000 0.533 108 D N 0.740 121.119 120.400 -0.035 0.000 2.398 108 D HA 0.135 4.775 4.640 0.000 0.000 0.210 108 D C 0.159 176.442 176.300 -0.028 0.000 1.094 108 D CA 0.214 54.197 54.000 -0.028 0.000 0.839 108 D CB 0.634 41.417 40.800 -0.028 0.000 0.963 108 D HN 0.248 nan 8.370 nan 0.000 0.506 109 S N 1.201 116.883 115.700 -0.031 0.000 2.605 109 S HA 0.356 4.826 4.470 0.000 0.000 0.308 109 S C -2.048 172.537 174.600 -0.024 0.000 1.113 109 S CA -1.512 56.671 58.200 -0.029 0.000 1.049 109 S CB 2.263 65.443 63.200 -0.034 0.000 1.001 109 S HN -0.284 nan 8.310 nan 0.000 0.480 110 P HA -0.039 nan 4.420 nan 0.000 0.218 110 P C 0.718 178.011 177.300 -0.012 0.000 1.149 110 P CA 1.122 64.215 63.100 -0.012 0.000 0.817 110 P CB 0.199 31.893 31.700 -0.010 0.000 0.785 111 E N 0.297 120.487 120.200 -0.017 0.000 2.046 111 E HA -0.061 4.289 4.350 0.000 0.000 0.190 111 E C 2.290 178.881 176.600 -0.016 0.000 0.982 111 E CA 1.443 57.834 56.400 -0.016 0.000 0.800 111 E CB -1.104 28.582 29.700 -0.023 0.000 0.756 111 E HN 0.151 nan 8.360 nan 0.000 0.449 112 A N 1.123 123.929 122.820 -0.024 0.000 1.902 112 A HA -0.228 4.092 4.320 0.000 0.000 0.217 112 A C 2.100 179.663 177.584 -0.035 0.000 1.181 112 A CA 1.868 53.886 52.037 -0.032 0.000 0.623 112 A CB -0.431 18.544 19.000 -0.041 0.000 0.818 112 A HN 0.135 nan 8.150 nan 0.000 0.443 113 K N -0.844 119.538 120.400 -0.030 0.000 2.097 113 K HA -0.097 4.223 4.320 0.000 0.000 0.205 113 K C 1.953 178.555 176.600 0.004 0.000 1.050 113 K CA 1.792 58.063 56.287 -0.026 0.000 0.938 113 K CB -0.329 32.160 32.500 -0.018 0.000 0.718 113 K HN 0.413 nan 8.250 nan 0.000 0.442 114 T N 1.598 116.158 114.554 0.009 0.000 2.708 114 T HA -0.129 4.221 4.350 0.000 0.000 0.266 114 T C 1.561 176.282 174.700 0.035 0.000 1.037 114 T CA 1.146 63.261 62.100 0.025 0.000 1.146 114 T CB -0.168 68.711 68.868 0.018 0.000 0.865 114 T HN 0.041 nan 8.240 nan 0.000 0.435 115 L N 0.708 121.944 121.223 0.021 0.000 2.013 115 L HA -0.051 4.289 4.340 0.000 0.000 0.212 115 L C 2.332 179.232 176.870 0.049 0.000 1.073 115 L CA 1.395 56.251 54.840 0.028 0.000 0.753 115 L CB -1.330 40.733 42.059 0.007 0.000 0.890 115 L HN 0.222 nan 8.230 nan 0.000 0.432 116 L N -1.433 119.802 121.223 0.020 0.000 2.042 116 L HA -0.220 4.120 4.340 0.000 0.000 0.210 116 L C 2.366 179.351 176.870 0.192 0.000 1.076 116 L CA 1.789 56.643 54.840 0.024 0.000 0.749 116 L CB -0.418 41.557 42.059 -0.139 0.000 0.893 116 L HN 0.202 nan 8.230 nan 0.000 0.432 117 M N -0.711 118.987 119.600 0.162 0.000 2.175 117 M HA -0.191 4.289 4.480 0.000 0.000 0.264 117 M C 2.280 178.691 176.300 0.185 0.000 1.063 117 M CA 1.498 56.924 55.300 0.211 0.000 1.119 117 M CB -1.094 31.589 32.600 0.138 0.000 1.377 117 M HN 0.320 nan 8.290 nan 0.000 0.415 118 K N -0.014 120.469 120.400 0.139 0.000 2.025 118 K HA -0.120 4.200 4.320 0.000 0.000 0.207 118 K C 2.021 178.717 176.600 0.160 0.000 1.049 118 K CA 1.183 57.544 56.287 0.122 0.000 0.933 118 K CB -0.117 32.435 32.500 0.087 0.000 0.714 118 K HN 0.118 nan 8.250 nan 0.000 0.438 119 V N 0.896 120.926 119.914 0.194 0.000 2.343 119 V HA -0.131 3.989 4.120 0.000 0.000 0.247 119 V C 2.123 178.426 176.094 0.348 0.000 1.051 119 V CA 2.358 64.812 62.300 0.257 0.000 1.036 119 V CB -0.690 31.285 31.823 0.252 0.000 0.654 119 V HN 0.605 nan 8.190 nan 0.000 0.451 120 G N -0.585 108.456 108.800 0.401 0.000 2.476 120 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 120 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 120 G C 1.771 176.785 174.900 0.190 0.000 1.164 120 G CA 1.196 46.487 45.100 0.318 0.000 0.768 120 G HN 0.764 nan 8.290 nan 0.000 0.560 121 A N 0.585 123.503 122.820 0.163 0.000 1.898 121 A HA 0.024 4.344 4.320 0.000 0.000 0.216 121 A C 2.186 179.833 177.584 0.106 0.000 1.181 121 A CA 1.910 54.013 52.037 0.109 0.000 0.620 121 A CB -0.342 18.713 19.000 0.091 0.000 0.819 121 A HN 0.471 nan 8.150 nan 0.000 0.442 122 E N -1.699 118.581 120.200 0.133 0.000 2.047 122 E HA -0.184 4.166 4.350 0.000 0.000 0.191 122 E C 1.909 178.588 176.600 0.132 0.000 0.987 122 E CA 1.329 57.800 56.400 0.118 0.000 0.799 122 E CB -0.314 29.461 29.700 0.125 0.000 0.752 122 E HN 0.716 nan 8.360 nan 0.000 0.449 123 Y N 1.810 122.112 120.300 0.003 0.000 2.097 123 Y HA -0.276 4.274 4.550 0.000 0.000 0.282 123 Y C 2.788 178.682 175.900 -0.010 0.000 1.152 123 Y CA 2.167 60.217 58.100 -0.083 0.000 1.136 123 Y CB -0.637 37.544 38.460 -0.466 0.000 0.975 123 Y HN 0.121 nan 8.280 nan 0.000 0.498 124 T N -1.971 112.638 114.554 0.093 0.000 2.788 124 T HA -0.180 4.170 4.350 0.000 0.000 0.268 124 T C 2.106 176.778 174.700 -0.047 0.000 1.044 124 T CA 1.223 63.323 62.100 -0.001 0.000 1.139 124 T CB -1.045 67.841 68.868 0.030 0.000 0.867 124 T HN 0.330 nan 8.240 nan 0.000 0.454 125 A N 1.379 124.198 122.820 -0.003 0.000 1.933 125 A HA -0.121 4.199 4.320 0.000 0.000 0.218 125 A C 2.402 179.985 177.584 -0.001 0.000 1.175 125 A CA 1.937 53.970 52.037 -0.007 0.000 0.628 125 A CB -0.926 18.083 19.000 0.015 0.000 0.814 125 A HN 0.565 nan 8.150 nan 0.000 0.444 126 Q N -0.017 119.795 119.800 0.020 0.000 2.172 126 Q HA -0.010 4.330 4.340 0.000 0.000 0.200 126 Q C 1.687 177.785 176.000 0.163 0.000 0.964 126 Q CA 1.385 57.234 55.803 0.076 0.000 0.855 126 Q CB -0.452 28.315 28.738 0.047 0.000 0.918 126 Q HN 0.697 nan 8.270 nan 0.000 0.444 127 I N -0.053 120.517 120.570 -0.000 0.000 2.163 127 I HA -0.286 3.884 4.170 0.000 0.000 0.243 127 I C 1.738 177.779 176.117 -0.128 0.000 1.085 127 I CA 0.838 61.984 61.300 -0.258 0.000 1.347 127 I CB -0.396 37.344 38.000 -0.434 0.000 1.044 127 I HN 0.279 nan 8.210 nan 0.000 0.408 128 I N 0.931 121.438 120.570 -0.105 0.000 2.226 128 I HA -0.286 3.884 4.170 0.000 0.000 0.245 128 I C 2.535 178.633 176.117 -0.032 0.000 1.100 128 I CA 1.617 62.869 61.300 -0.081 0.000 1.374 128 I CB -1.172 36.780 38.000 -0.080 0.000 1.057 128 I HN 0.307 nan 8.210 nan 0.000 0.413 129 K N 0.811 121.209 120.400 -0.004 0.000 2.097 129 K HA -0.243 4.077 4.320 0.000 0.000 0.206 129 K C 1.811 178.431 176.600 0.033 0.000 1.049 129 K CA 2.045 58.340 56.287 0.014 0.000 0.933 129 K CB -0.047 32.466 32.500 0.022 0.000 0.717 129 K HN 0.246 nan 8.250 nan 0.000 0.442 130 D N -1.739 118.705 120.400 0.074 0.000 2.091 130 D HA -0.066 4.574 4.640 0.000 0.000 0.199 130 D C 1.154 177.488 176.300 0.057 0.000 0.980 130 D CA 2.315 56.380 54.000 0.108 0.000 0.831 130 D CB 0.128 41.096 40.800 0.279 0.000 0.987 130 D HN 0.432 nan 8.370 nan 0.000 0.460 131 G N -0.596 108.213 108.800 0.015 0.000 2.195 131 G HA2 -0.269 3.691 3.960 0.000 0.000 0.246 131 G HA3 -0.269 3.691 3.960 0.000 0.000 0.246 131 G C 0.742 175.626 174.900 -0.026 0.000 0.984 131 G CA 0.097 45.186 45.100 -0.018 0.000 0.633 131 G HN 0.600 nan 8.290 nan 0.000 0.525 132 L N -0.987 120.235 121.223 -0.001 0.000 3.634 132 L HA -0.199 4.141 4.340 0.000 0.000 0.423 132 L C 1.110 177.972 176.870 -0.013 0.000 1.253 132 L CA 1.264 56.097 54.840 -0.012 0.000 0.885 132 L CB -1.457 40.549 42.059 -0.089 0.000 1.789 132 L HN 0.358 nan 8.230 nan 0.000 0.904 133 K N 0.575 120.980 120.400 0.008 0.000 2.583 133 K HA 0.138 4.458 4.320 0.000 0.000 0.266 133 K C 1.338 177.943 176.600 0.008 0.000 1.037 133 K CA 0.037 56.325 56.287 0.001 0.000 0.996 133 K CB 0.351 32.853 32.500 0.004 0.000 1.307 133 K HN 0.250 nan 8.250 nan 0.000 0.502 134 E N 0.832 121.034 120.200 0.003 0.000 2.077 134 E HA -0.162 4.188 4.350 0.000 0.000 0.193 134 E C -0.068 176.539 176.600 0.011 0.000 0.989 134 E CA 1.353 57.755 56.400 0.004 0.000 0.800 134 E CB 0.199 29.898 29.700 -0.001 0.000 0.746 134 E HN 0.248 nan 8.360 nan 0.000 0.452 135 K N 0.865 121.274 120.400 0.014 0.000 2.264 135 K HA 0.195 4.515 4.320 0.000 0.000 0.277 135 K C -1.469 175.155 176.600 0.039 0.000 1.067 135 K CA -0.227 56.071 56.287 0.018 0.000 0.900 135 K CB 1.281 33.788 32.500 0.012 0.000 1.124 135 K HN -0.020 nan 8.250 nan 0.000 0.469 136 S N 2.409 118.143 115.700 0.055 0.000 2.546 136 S HA 0.486 4.956 4.470 0.000 0.000 0.274 136 S C 0.365 175.021 174.600 0.094 0.000 1.121 136 S CA -0.336 57.931 58.200 0.111 0.000 0.887 136 S CB 1.628 64.930 63.200 0.170 0.000 1.094 136 S HN 0.640 nan 8.310 nan 0.000 0.474 137 A N 2.648 125.512 122.820 0.073 0.000 2.121 137 A HA 0.267 4.587 4.320 0.000 0.000 0.218 137 A C 0.115 177.596 177.584 -0.170 0.000 1.154 137 A CA 0.821 52.820 52.037 -0.065 0.000 0.679 137 A CB -0.509 18.341 19.000 -0.250 0.000 0.795 137 A HN 0.619 nan 8.150 nan 0.000 0.458 138 F N -1.154 118.859 119.950 0.106 0.000 2.415 138 F HA 0.540 5.068 4.527 0.000 0.000 0.348 138 F C 1.388 177.254 175.800 0.111 0.000 1.119 138 F CA 0.595 58.677 58.000 0.136 0.000 1.069 138 F CB 1.733 40.781 39.000 0.080 0.000 1.124 138 F HN 0.194 nan 8.300 nan 0.000 0.472 139 G N 3.175 112.141 108.800 0.277 0.000 2.491 139 G HA2 -0.219 3.741 3.960 0.000 0.000 0.203 139 G HA3 -0.219 3.741 3.960 0.000 0.000 0.203 139 G C -1.477 173.419 174.900 -0.005 0.000 1.052 139 G CA -0.335 44.855 45.100 0.150 0.000 0.675 139 G HN 0.519 nan 8.290 nan 0.000 0.504 140 P HA 0.053 nan 4.420 nan 0.000 0.225 140 P C 0.604 177.425 177.300 -0.799 0.000 1.148 140 P CA 1.129 63.860 63.100 -0.614 0.000 0.779 140 P CB -0.174 30.951 31.700 -0.958 0.000 0.780 141 W N -1.290 120.004 121.300 -0.010 0.000 2.991 141 W HA 0.295 4.955 4.660 0.000 0.000 0.391 141 W C 0.110 176.673 176.519 0.074 0.000 1.054 141 W CA -0.525 56.749 57.345 -0.117 0.000 1.856 141 W CB -0.180 29.106 29.460 -0.290 0.000 1.132 141 W HN -0.200 nan 8.180 nan 0.000 0.601 142 L N 3.994 125.363 121.223 0.244 0.000 2.417 142 L HA 0.274 4.614 4.340 0.000 0.000 0.268 142 L C -1.621 175.388 176.870 0.232 0.000 1.158 142 L CA -1.924 53.082 54.840 0.277 0.000 0.819 142 L CB 0.338 42.524 42.059 0.210 0.000 1.112 142 L HN -0.367 nan 8.230 nan 0.000 0.458 143 P HA 0.098 nan 4.420 nan 0.000 0.276 143 P C -0.564 176.817 177.300 0.135 0.000 1.243 143 P CA -0.105 63.135 63.100 0.233 0.000 0.768 143 P CB 0.911 32.776 31.700 0.275 0.000 0.856 144 E N 0.721 120.974 120.200 0.087 0.000 2.498 144 E HA 0.065 4.415 4.350 0.000 0.000 0.203 144 E C 0.400 177.035 176.600 0.058 0.000 1.013 144 E CA 0.300 56.743 56.400 0.073 0.000 0.927 144 E CB 0.622 30.363 29.700 0.068 0.000 1.012 144 E HN 0.583 nan 8.360 nan 0.000 0.482 145 T N -3.083 111.497 114.554 0.043 0.000 2.901 145 T HA 0.337 4.687 4.350 0.000 0.000 0.293 145 T C 0.658 175.380 174.700 0.038 0.000 1.084 145 T CA -0.880 61.234 62.100 0.023 0.000 1.008 145 T CB 2.241 71.095 68.868 -0.023 0.000 1.170 145 T HN -0.261 nan 8.240 nan 0.000 0.509 146 K N 0.232 120.649 120.400 0.029 0.000 2.103 146 K HA -0.119 4.201 4.320 0.000 0.000 0.207 146 K C 2.208 178.829 176.600 0.034 0.000 1.048 146 K CA 1.324 57.630 56.287 0.033 0.000 0.930 146 K CB -0.138 32.376 32.500 0.024 0.000 0.716 146 K HN 0.615 nan 8.250 nan 0.000 0.444 147 K N 0.759 121.171 120.400 0.020 0.000 2.063 147 K HA -0.159 4.161 4.320 0.000 0.000 0.208 147 K C 2.069 178.702 176.600 0.054 0.000 1.048 147 K CA 1.395 57.694 56.287 0.021 0.000 0.928 147 K CB -0.097 32.396 32.500 -0.011 0.000 0.713 147 K HN 0.130 nan 8.250 nan 0.000 0.442 148 A N 1.196 124.056 122.820 0.067 0.000 1.930 148 A HA -0.159 4.161 4.320 0.000 0.000 0.217 148 A C 1.803 179.507 177.584 0.201 0.000 1.175 148 A CA 1.483 53.611 52.037 0.153 0.000 0.627 148 A CB -0.369 18.713 19.000 0.138 0.000 0.815 148 A HN 0.458 nan 8.150 nan 0.000 0.443 149 E N -0.132 120.147 120.200 0.132 0.000 2.051 149 E HA -0.127 4.223 4.350 0.000 0.000 0.192 149 E C 2.337 178.980 176.600 0.071 0.000 0.991 149 E CA 1.000 57.463 56.400 0.106 0.000 0.799 149 E CB -0.298 29.449 29.700 0.079 0.000 0.748 149 E HN 0.612 nan 8.360 nan 0.000 0.449 150 A N 1.834 124.691 122.820 0.061 0.000 1.902 150 A HA -0.202 4.118 4.320 0.000 0.000 0.217 150 A C 1.973 179.585 177.584 0.047 0.000 1.181 150 A CA 1.235 53.298 52.037 0.042 0.000 0.623 150 A CB -0.245 18.776 19.000 0.035 0.000 0.818 150 A HN 0.002 nan 8.150 nan 0.000 0.443 151 K N -0.707 119.742 120.400 0.081 0.000 2.063 151 K HA -0.155 4.165 4.320 0.000 0.000 0.208 151 K C 1.916 178.549 176.600 0.054 0.000 1.048 151 K CA 1.406 57.754 56.287 0.101 0.000 0.928 151 K CB -0.670 31.941 32.500 0.185 0.000 0.713 151 K HN 0.461 nan 8.250 nan 0.000 0.442 152 L N 2.011 123.236 121.223 0.003 0.000 2.027 152 L HA -0.126 4.214 4.340 0.000 0.000 0.206 152 L C 1.996 178.806 176.870 -0.100 0.000 1.074 152 L CA 1.723 56.446 54.840 -0.196 0.000 0.745 152 L CB -0.444 41.429 42.059 -0.310 0.000 0.898 152 L HN 0.141 nan 8.230 nan 0.000 0.433 153 E N -0.393 119.782 120.200 -0.042 0.000 2.097 153 E HA -0.244 4.106 4.350 0.000 0.000 0.196 153 E C 1.883 178.467 176.600 -0.027 0.000 1.000 153 E CA 1.482 57.864 56.400 -0.030 0.000 0.804 153 E CB -0.216 29.478 29.700 -0.010 0.000 0.740 153 E HN 0.532 nan 8.360 nan 0.000 0.454 154 N N 0.742 119.435 118.700 -0.012 0.000 2.142 154 N HA -0.137 4.603 4.740 0.000 0.000 0.186 154 N C 2.067 177.570 175.510 -0.012 0.000 1.023 154 N CA 1.022 54.068 53.050 -0.007 0.000 0.852 154 N CB -0.299 38.194 38.487 0.009 0.000 0.998 154 N HN 0.206 nan 8.380 nan 0.000 0.424 155 L N 0.304 121.519 121.223 -0.013 0.000 2.093 155 L HA 0.064 4.405 4.340 0.000 0.000 0.208 155 L C 1.744 178.594 176.870 -0.033 0.000 1.085 155 L CA 1.578 56.410 54.840 -0.012 0.000 0.755 155 L CB -0.845 41.217 42.059 0.005 0.000 0.904 155 L HN -0.026 nan 8.230 nan 0.000 0.435 156 E N 0.312 120.481 120.200 -0.052 0.000 2.110 156 E HA -0.221 4.129 4.350 0.000 0.000 0.193 156 E C 2.050 178.618 176.600 -0.053 0.000 0.988 156 E CA 1.156 57.520 56.400 -0.060 0.000 0.804 156 E CB -0.193 29.465 29.700 -0.070 0.000 0.745 156 E HN 0.436 nan 8.360 nan 0.000 0.458 157 K N 0.733 121.106 120.400 -0.045 0.000 2.057 157 K HA -0.166 4.154 4.320 0.000 0.000 0.206 157 K C 2.012 178.583 176.600 -0.048 0.000 1.050 157 K CA 1.101 57.361 56.287 -0.045 0.000 0.935 157 K CB 0.122 32.600 32.500 -0.035 0.000 0.715 157 K HN 0.063 nan 8.250 nan 0.000 0.439 158 Q N 0.859 120.636 119.800 -0.038 0.000 2.084 158 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 158 Q C 2.347 178.318 176.000 -0.048 0.000 0.978 158 Q CA 1.054 56.834 55.803 -0.037 0.000 0.844 158 Q CB -0.304 28.421 28.738 -0.021 0.000 0.898 158 Q HN 0.367 nan 8.270 nan 0.000 0.426 159 L N 0.120 121.314 121.223 -0.048 0.000 2.042 159 L HA -0.222 4.118 4.340 0.000 0.000 0.210 159 L C 2.391 179.215 176.870 -0.078 0.000 1.076 159 L CA 0.728 55.534 54.840 -0.058 0.000 0.749 159 L CB -0.575 41.452 42.059 -0.053 0.000 0.893 159 L HN 0.211 nan 8.230 nan 0.000 0.432 160 L N -0.036 121.139 121.223 -0.081 0.000 2.017 160 L HA -0.216 4.124 4.340 0.000 0.000 0.208 160 L C 2.056 178.846 176.870 -0.133 0.000 1.073 160 L CA 1.901 56.679 54.840 -0.103 0.000 0.745 160 L CB -0.683 41.317 42.059 -0.098 0.000 0.894 160 L HN 0.191 nan 8.230 nan 0.000 0.432 161 D N -0.208 120.126 120.400 -0.111 0.000 2.117 161 D HA -0.200 4.440 4.640 0.000 0.000 0.197 161 D C 2.326 178.565 176.300 -0.101 0.000 0.987 161 D CA 1.949 55.884 54.000 -0.108 0.000 0.829 161 D CB -0.224 40.531 40.800 -0.075 0.000 0.961 161 D HN 0.439 nan 8.370 nan 0.000 0.460 162 I N 0.567 121.084 120.570 -0.089 0.000 2.163 162 I HA -0.250 3.920 4.170 0.000 0.000 0.243 162 I C 2.368 178.408 176.117 -0.127 0.000 1.085 162 I CA 0.908 62.155 61.300 -0.088 0.000 1.347 162 I CB -0.156 37.801 38.000 -0.073 0.000 1.044 162 I HN -0.053 nan 8.210 nan 0.000 0.408 163 I N 0.900 121.373 120.570 -0.161 0.000 2.252 163 I HA -0.274 3.896 4.170 0.000 0.000 0.245 163 I C 2.557 178.528 176.117 -0.243 0.000 1.102 163 I CA 1.331 62.470 61.300 -0.269 0.000 1.385 163 I CB -0.389 37.456 38.000 -0.259 0.000 1.064 163 I HN 0.261 nan 8.210 nan 0.000 0.414 164 K N 0.255 120.559 120.400 -0.161 0.000 2.288 164 K HA -0.090 4.231 4.320 0.000 0.000 0.201 164 K C 1.387 177.957 176.600 -0.051 0.000 1.048 164 K CA 1.186 57.413 56.287 -0.101 0.000 0.956 164 K CB -0.261 32.046 32.500 -0.323 0.000 0.746 164 K HN 0.222 nan 8.250 nan 0.000 0.461 165 N N 1.393 120.048 118.700 -0.075 0.000 2.515 165 N HA -0.049 4.691 4.740 0.000 0.000 0.185 165 N C 0.209 175.699 175.510 -0.034 0.000 1.109 165 N CA 0.156 53.180 53.050 -0.042 0.000 0.903 165 N CB -0.185 38.275 38.487 -0.045 0.000 0.969 165 N HN 0.365 nan 8.380 nan 0.000 0.450 171 L N 2.535 123.793 121.223 0.059 0.000 2.416 171 L HA 0.258 4.598 4.340 0.000 0.000 0.272 171 L C 0.824 177.699 176.870 0.008 0.000 1.161 171 L CA -0.232 54.613 54.840 0.009 0.000 0.845 171 L CB 0.789 42.838 42.059 -0.017 0.000 1.119 171 L HN 0.702 nan 8.230 nan 0.000 0.464 172 S N 2.378 118.077 115.700 -0.001 0.000 2.617 172 S HA 0.162 4.632 4.470 0.000 0.000 0.259 172 S C 0.859 175.458 174.600 -0.003 0.000 1.301 172 S CA -0.656 57.545 58.200 0.001 0.000 0.984 172 S CB 1.065 64.264 63.200 -0.001 0.000 0.954 172 S HN 0.580 nan 8.310 nan 0.000 0.572 173 K N -0.453 119.947 120.400 -0.000 0.000 2.097 173 K HA -0.063 4.257 4.320 0.000 0.000 0.206 173 K C 1.973 178.571 176.600 -0.004 0.000 1.049 173 K CA 1.054 57.341 56.287 -0.001 0.000 0.933 173 K CB -0.561 31.939 32.500 0.001 0.000 0.717 173 K HN 0.489 nan 8.250 nan 0.000 0.442 174 L N 1.283 122.503 121.223 -0.006 0.000 1.971 174 L HA -0.236 4.104 4.340 0.000 0.000 0.215 174 L C 1.984 178.846 176.870 -0.014 0.000 1.072 174 L CA 1.959 56.794 54.840 -0.009 0.000 0.758 174 L CB -0.853 41.200 42.059 -0.009 0.000 0.889 174 L HN -0.002 nan 8.230 nan 0.000 0.433 175 S N -1.039 114.648 115.700 -0.022 0.000 2.368 175 S HA -0.191 4.279 4.470 0.000 0.000 0.225 175 S C 1.796 176.379 174.600 -0.028 0.000 1.030 175 S CA 1.624 59.803 58.200 -0.035 0.000 0.999 175 S CB -0.621 62.547 63.200 -0.054 0.000 0.844 175 S HN 0.647 nan 8.310 nan 0.000 0.459 176 T N 2.478 117.021 114.554 -0.019 0.000 2.684 176 T HA -0.142 4.208 4.350 0.000 0.000 0.267 176 T C 1.810 176.507 174.700 -0.006 0.000 1.036 176 T CA 1.278 63.371 62.100 -0.011 0.000 1.148 176 T CB -0.555 68.311 68.868 -0.004 0.000 0.863 176 T HN 0.475 nan 8.240 nan 0.000 0.436 177 N N 0.744 119.442 118.700 -0.004 0.000 2.166 177 N HA -0.059 4.682 4.740 0.000 0.000 0.186 177 N C 1.987 177.497 175.510 0.000 0.000 1.019 177 N CA 0.965 54.016 53.050 0.000 0.000 0.856 177 N CB -0.171 38.317 38.487 0.001 0.000 0.993 177 N HN 0.365 nan 8.380 nan 0.000 0.426 178 L N 0.664 121.883 121.223 -0.006 0.000 2.056 178 L HA -0.132 4.208 4.340 0.000 0.000 0.207 178 L C 2.542 179.409 176.870 -0.005 0.000 1.078 178 L CA 0.727 55.562 54.840 -0.007 0.000 0.749 178 L CB -0.494 41.555 42.059 -0.017 0.000 0.901 178 L HN -0.001 nan 8.230 nan 0.000 0.433 179 V N -0.422 119.486 119.914 -0.010 0.000 2.252 179 V HA -0.350 3.770 4.120 0.000 0.000 0.249 179 V C 2.668 178.770 176.094 0.012 0.000 1.056 179 V CA 1.734 64.031 62.300 -0.005 0.000 1.022 179 V CB -0.470 31.345 31.823 -0.014 0.000 0.641 179 V HN 0.373 nan 8.190 nan 0.000 0.445 180 M N -0.523 119.085 119.600 0.013 0.000 2.082 180 M HA -0.244 4.236 4.480 0.000 0.000 0.258 180 M C 2.262 178.580 176.300 0.030 0.000 1.069 180 M CA 1.804 57.117 55.300 0.022 0.000 1.102 180 M CB -1.313 31.297 32.600 0.017 0.000 1.336 180 M HN 0.454 nan 8.290 nan 0.000 0.404 181 Q N -0.546 119.268 119.800 0.023 0.000 2.291 181 Q HA -0.154 4.186 4.340 0.000 0.000 0.206 181 Q C 1.851 177.874 176.000 0.038 0.000 0.976 181 Q CA 0.798 56.617 55.803 0.027 0.000 0.875 181 Q CB 0.031 28.780 28.738 0.018 0.000 0.927 181 Q HN 0.484 nan 8.270 nan 0.000 0.450 182 E N -0.205 120.018 120.200 0.038 0.000 2.086 182 E HA -0.062 4.288 4.350 0.000 0.000 0.190 182 E C 2.083 178.737 176.600 0.090 0.000 0.975 182 E CA 0.715 57.146 56.400 0.051 0.000 0.813 182 E CB 0.146 29.863 29.700 0.028 0.000 0.768 182 E HN 0.143 nan 8.360 nan 0.000 0.457 183 V N 1.142 121.111 119.914 0.091 0.000 2.500 183 V HA -0.123 3.997 4.120 0.000 0.000 0.243 183 V C 2.398 178.584 176.094 0.154 0.000 1.039 183 V CA 1.036 63.422 62.300 0.143 0.000 1.053 183 V CB -0.378 31.516 31.823 0.120 0.000 0.695 183 V HN 0.181 nan 8.190 nan 0.000 0.463 184 M N 0.063 119.719 119.600 0.094 0.000 2.080 184 M HA -0.137 4.343 4.480 0.000 0.000 0.260 184 M C -0.155 176.186 176.300 0.068 0.000 1.068 184 M CA 2.373 57.713 55.300 0.067 0.000 1.109 184 M CB -1.523 31.103 32.600 0.042 0.000 1.342 184 M HN 0.290 nan 8.290 nan 0.000 0.405 185 P HA -0.174 nan 4.420 nan 0.000 0.218 185 P C 1.175 178.530 177.300 0.092 0.000 1.149 185 P CA 1.220 64.365 63.100 0.075 0.000 0.817 185 P CB -0.258 31.493 31.700 0.084 0.000 0.785 186 Y N 0.374 120.706 120.300 0.054 0.000 2.163 186 Y HA -0.132 4.418 4.550 0.000 0.000 0.288 186 Y C 2.107 178.032 175.900 0.042 0.000 1.136 186 Y CA 1.364 59.501 58.100 0.061 0.000 1.147 186 Y CB -0.886 37.628 38.460 0.091 0.000 0.987 186 Y HN -0.206 nan 8.280 nan 0.000 0.509 187 I N 0.058 120.614 120.570 -0.023 0.000 2.179 187 I HA -0.342 3.828 4.170 0.000 0.000 0.242 187 I C 2.637 178.745 176.117 -0.015 0.000 1.088 187 I CA 1.339 62.591 61.300 -0.080 0.000 1.357 187 I CB -0.858 37.086 38.000 -0.094 0.000 1.051 187 I HN 0.325 nan 8.210 nan 0.000 0.409 188 A N 0.058 122.858 122.820 -0.032 0.000 1.933 188 A HA -0.185 4.135 4.320 0.000 0.000 0.218 188 A C 2.485 179.999 177.584 -0.117 0.000 1.175 188 A CA 2.067 54.074 52.037 -0.050 0.000 0.628 188 A CB -0.651 18.327 19.000 -0.037 0.000 0.814 188 A HN 0.380 nan 8.150 nan 0.000 0.444 189 S N -0.890 114.733 115.700 -0.129 0.000 2.368 189 S HA -0.202 4.268 4.470 0.000 0.000 0.225 189 S C 1.955 176.454 174.600 -0.168 0.000 1.030 189 S CA 1.451 59.586 58.200 -0.109 0.000 0.999 189 S CB -0.663 62.514 63.200 -0.039 0.000 0.844 189 S HN 0.740 nan 8.310 nan 0.000 0.459 190 C N 1.300 120.441 119.300 -0.265 0.000 2.429 190 C HA -0.007 4.453 4.460 0.000 0.000 0.277 190 C C 2.416 177.227 174.990 -0.297 0.000 1.262 190 C CA 0.325 59.175 59.018 -0.279 0.000 1.733 190 C CB -1.377 26.211 27.740 -0.253 0.000 2.010 190 C HN 0.558 nan 8.230 nan 0.000 0.483 191 I N 0.781 121.223 120.570 -0.213 0.000 2.226 191 I HA -0.211 3.959 4.170 0.000 0.000 0.245 191 I C 2.648 178.598 176.117 -0.279 0.000 1.100 191 I CA 1.802 62.971 61.300 -0.219 0.000 1.374 191 I CB -0.570 37.379 38.000 -0.085 0.000 1.057 191 I HN 0.449 nan 8.210 nan 0.000 0.413 192 E N 0.116 120.111 120.200 -0.342 0.000 2.106 192 E HA -0.218 4.132 4.350 0.000 0.000 0.192 192 E C 1.926 178.187 176.600 -0.565 0.000 0.984 192 E CA 1.242 57.344 56.400 -0.497 0.000 0.806 192 E CB 0.164 29.443 29.700 -0.702 0.000 0.750 192 E HN 0.550 nan 8.360 nan 0.000 0.458 193 H N -1.142 117.779 119.070 -0.248 0.000 2.855 193 H HA 0.223 4.779 4.556 0.000 0.000 0.259 193 H C 0.033 175.107 175.328 -0.424 0.000 0.972 193 H CA -0.093 55.787 56.048 -0.280 0.000 1.213 193 H CB 0.261 29.917 29.762 -0.176 0.000 1.451 193 H HN 0.012 nan 8.280 nan 0.000 0.484 194 N N 0.768 119.279 118.700 -0.316 0.000 2.499 194 N HA 0.053 4.793 4.740 0.000 0.000 0.281 194 N C 0.177 175.419 175.510 -0.446 0.000 1.098 194 N CA -0.114 52.748 53.050 -0.313 0.000 0.979 194 N CB 0.593 38.917 38.487 -0.272 0.000 1.121 194 N HN -0.027 nan 8.380 nan 0.000 0.466 195 F N -0.480 119.426 119.950 -0.073 0.000 2.746 195 F HA 0.276 4.803 4.527 0.000 0.000 0.297 195 F C 2.162 177.913 175.800 -0.081 0.000 1.113 195 F CA -0.179 57.780 58.000 -0.069 0.000 1.367 195 F CB -0.027 38.949 39.000 -0.040 0.000 1.111 195 F HN 0.619 nan 8.300 nan 0.000 0.590 196 G N -0.922 107.903 108.800 0.042 0.000 2.443 196 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 196 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 196 G C 0.652 175.494 174.900 -0.096 0.000 1.131 196 G CA 0.341 45.433 45.100 -0.013 0.000 0.775 196 G HN 0.349 nan 8.290 nan 0.000 0.547 197 C N 2.045 121.230 119.300 -0.192 0.000 2.585 197 C HA 0.521 4.981 4.460 0.000 0.000 0.406 197 C C 2.116 177.033 174.990 -0.122 0.000 1.312 197 C CA 0.423 59.298 59.018 -0.238 0.000 1.924 197 C CB 0.507 28.016 27.740 -0.386 0.000 2.578 197 C HN 0.416 nan 8.230 nan 0.000 0.580 198 T N 3.460 117.963 114.554 -0.085 0.000 3.069 198 T HA 0.147 4.497 4.350 0.000 0.000 0.252 198 T C 0.283 174.962 174.700 -0.035 0.000 1.053 198 T CA -0.228 61.852 62.100 -0.033 0.000 0.964 198 T CB -0.173 68.684 68.868 -0.017 0.000 1.005 198 T HN 0.511 nan 8.240 nan 0.000 0.532 199 L N 3.005 124.188 121.223 -0.065 0.000 2.416 199 L HA 0.328 4.668 4.340 0.000 0.000 0.272 199 L C -0.278 176.562 176.870 -0.051 0.000 1.161 199 L CA -0.146 54.662 54.840 -0.054 0.000 0.845 199 L CB 0.334 42.353 42.059 -0.067 0.000 1.119 199 L HN 0.156 nan 8.230 nan 0.000 0.464 200 D N 6.392 126.773 120.400 -0.032 0.000 2.488 200 D HA -0.009 4.631 4.640 0.000 0.000 0.238 200 D C -1.559 174.713 176.300 -0.047 0.000 1.138 200 D CA -0.866 53.117 54.000 -0.027 0.000 0.873 200 D CB 0.789 41.578 40.800 -0.017 0.000 1.183 200 D HN 0.407 nan 8.370 nan 0.000 0.458 201 P HA -0.182 nan 4.420 nan 0.000 0.216 201 P C 1.791 179.056 177.300 -0.058 0.000 1.167 201 P CA 1.024 64.082 63.100 -0.070 0.000 0.914 201 P CB 0.201 31.866 31.700 -0.058 0.000 0.793 202 L N -1.524 119.675 121.223 -0.040 0.000 2.043 202 L HA -0.198 4.142 4.340 0.000 0.000 0.212 202 L C 2.235 179.083 176.870 -0.036 0.000 1.075 202 L CA 1.958 56.777 54.840 -0.035 0.000 0.752 202 L CB -1.480 40.564 42.059 -0.024 0.000 0.891 202 L HN 0.077 nan 8.230 nan 0.000 0.432 203 T N -1.063 113.471 114.554 -0.033 0.000 2.915 203 T HA -0.127 4.223 4.350 0.000 0.000 0.269 203 T C 1.929 176.607 174.700 -0.036 0.000 1.071 203 T CA 0.858 62.941 62.100 -0.029 0.000 1.132 203 T CB -0.147 68.707 68.868 -0.023 0.000 0.878 203 T HN 0.314 nan 8.240 nan 0.000 0.479 204 R N 1.479 121.949 120.500 -0.051 0.000 2.148 204 R HA -0.022 4.319 4.340 0.000 0.000 0.227 204 R C 2.743 179.008 176.300 -0.059 0.000 1.103 204 R CA 1.337 57.401 56.100 -0.060 0.000 0.983 204 R CB -0.291 29.953 30.300 -0.093 0.000 0.874 204 R HN 0.462 nan 8.270 nan 0.000 0.451 205 S N 0.783 116.447 115.700 -0.059 0.000 2.547 205 S HA -0.035 4.435 4.470 0.000 0.000 0.235 205 S C 1.139 175.703 174.600 -0.059 0.000 0.980 205 S CA 0.728 58.892 58.200 -0.060 0.000 0.941 205 S CB -0.128 63.039 63.200 -0.054 0.000 0.763 205 S HN 0.253 nan 8.310 nan 0.000 0.532 206 N N 1.283 119.953 118.700 -0.049 0.000 2.398 206 N HA 0.223 4.963 4.740 0.000 0.000 0.188 206 N C 0.460 175.933 175.510 -0.062 0.000 1.122 206 N CA 0.304 53.323 53.050 -0.051 0.000 0.866 206 N CB -0.012 38.458 38.487 -0.027 0.000 0.970 206 N HN 0.497 nan 8.380 nan 0.000 0.462 207 L N -0.003 121.187 121.223 -0.056 0.000 2.848 207 L HA 0.159 4.500 4.340 0.000 0.000 0.240 207 L C 1.873 178.709 176.870 -0.058 0.000 1.232 207 L CA -0.020 54.801 54.840 -0.031 0.000 1.031 207 L CB 0.052 42.117 42.059 0.011 0.000 1.338 207 L HN -0.023 nan 8.230 nan 0.000 0.509 208 T N -0.843 113.625 114.554 -0.144 0.000 2.759 208 T HA -0.202 4.148 4.350 0.000 0.000 0.269 208 T C 1.856 176.493 174.700 -0.105 0.000 1.042 208 T CA 1.561 63.569 62.100 -0.154 0.000 1.140 208 T CB -0.115 68.617 68.868 -0.227 0.000 0.864 208 T HN 0.414 nan 8.240 nan 0.000 0.455 209 H N 0.486 119.557 119.070 0.001 0.000 2.457 209 H HA 0.086 4.642 4.556 0.000 0.000 0.294 209 H C 2.271 177.598 175.328 -0.002 0.000 1.064 209 H CA 0.971 57.019 56.048 0.000 0.000 1.330 209 H CB -0.680 29.083 29.762 0.001 0.000 1.395 209 H HN 0.368 nan 8.280 nan 0.000 0.541 210 L N 0.369 121.651 121.223 0.099 0.000 2.012 210 L HA -0.175 4.165 4.340 0.000 0.000 0.210 210 L C 2.194 179.072 176.870 0.014 0.000 1.073 210 L CA 1.020 55.894 54.840 0.056 0.000 0.748 210 L CB -0.309 41.789 42.059 0.066 0.000 0.891 210 L HN -0.011 nan 8.230 nan 0.000 0.431 211 V N 0.108 120.029 119.914 0.013 0.000 2.295 211 V HA -0.284 3.836 4.120 0.000 0.000 0.246 211 V C 2.233 178.333 176.094 0.010 0.000 1.049 211 V CA 2.015 64.311 62.300 -0.005 0.000 1.024 211 V CB -0.802 31.021 31.823 0.000 0.000 0.648 211 V HN 0.493 nan 8.190 nan 0.000 0.447 212 D N 0.322 120.744 120.400 0.037 0.000 2.106 212 D HA -0.185 4.455 4.640 0.000 0.000 0.191 212 D C 2.247 178.566 176.300 0.030 0.000 0.997 212 D CA 1.517 55.544 54.000 0.045 0.000 0.834 212 D CB -0.260 40.590 40.800 0.084 0.000 0.956 212 D HN 0.435 nan 8.370 nan 0.000 0.448 213 K N 0.458 120.877 120.400 0.032 0.000 2.057 213 K HA 0.017 4.337 4.320 0.000 0.000 0.206 213 K C 2.146 178.744 176.600 -0.004 0.000 1.050 213 K CA 1.079 57.373 56.287 0.012 0.000 0.935 213 K CB -0.064 32.445 32.500 0.015 0.000 0.715 213 K HN 0.037 nan 8.250 nan 0.000 0.439 214 A N 1.506 124.313 122.820 -0.022 0.000 1.898 214 A HA -0.070 4.250 4.320 0.000 0.000 0.216 214 A C 2.372 179.954 177.584 -0.004 0.000 1.181 214 A CA 1.723 53.735 52.037 -0.041 0.000 0.620 214 A CB -0.660 18.267 19.000 -0.122 0.000 0.819 214 A HN 0.313 nan 8.150 nan 0.000 0.442 215 A N -0.162 122.664 122.820 0.009 0.000 1.930 215 A HA 0.206 4.526 4.320 0.000 0.000 0.217 215 A C 2.464 180.059 177.584 0.017 0.000 1.175 215 A CA 1.891 53.945 52.037 0.029 0.000 0.627 215 A CB -0.904 18.116 19.000 0.034 0.000 0.815 215 A HN 1.000 nan 8.150 nan 0.000 0.443 216 A N -0.329 122.497 122.820 0.011 0.000 1.902 216 A HA -0.134 4.186 4.320 0.000 0.000 0.217 216 A C 2.083 179.669 177.584 0.002 0.000 1.181 216 A CA 1.756 53.797 52.037 0.007 0.000 0.623 216 A CB -0.340 18.663 19.000 0.005 0.000 0.818 216 A HN 0.305 nan 8.150 nan 0.000 0.443 217 K N -0.034 120.365 120.400 -0.001 0.000 2.097 217 K HA -0.057 4.263 4.320 0.000 0.000 0.206 217 K C 2.231 178.825 176.600 -0.009 0.000 1.049 217 K CA 1.321 57.605 56.287 -0.005 0.000 0.933 217 K CB -0.764 31.729 32.500 -0.011 0.000 0.717 217 K HN 0.465 nan 8.250 nan 0.000 0.442 218 A N 0.888 123.703 122.820 -0.008 0.000 1.902 218 A HA -0.120 4.200 4.320 0.000 0.000 0.217 218 A C 2.499 180.075 177.584 -0.013 0.000 1.181 218 A CA 1.577 53.603 52.037 -0.018 0.000 0.623 218 A CB -0.667 18.330 19.000 -0.005 0.000 0.818 218 A HN 0.053 nan 8.150 nan 0.000 0.443 219 V N 0.198 120.110 119.914 -0.003 0.000 2.255 219 V HA -0.325 3.795 4.120 0.000 0.000 0.247 219 V C 2.446 178.541 176.094 0.001 0.000 1.051 219 V CA 2.496 64.795 62.300 -0.003 0.000 1.018 219 V CB -0.940 30.884 31.823 0.001 0.000 0.641 219 V HN 0.665 nan 8.190 nan 0.000 0.445 220 E N 0.118 120.320 120.200 0.003 0.000 2.085 220 E HA -0.214 4.136 4.350 0.000 0.000 0.194 220 E C 2.311 178.918 176.600 0.010 0.000 0.994 220 E CA 1.367 57.772 56.400 0.008 0.000 0.801 220 E CB -0.388 29.316 29.700 0.007 0.000 0.743 220 E HN 0.614 nan 8.360 nan 0.000 0.453 221 A N 1.046 123.868 122.820 0.004 0.000 1.902 221 A HA -0.162 4.158 4.320 0.000 0.000 0.217 221 A C 2.192 179.782 177.584 0.010 0.000 1.181 221 A CA 1.130 53.170 52.037 0.006 0.000 0.623 221 A CB -0.620 18.377 19.000 -0.007 0.000 0.818 221 A HN 0.131 nan 8.150 nan 0.000 0.443 222 L N -0.728 120.496 121.223 0.002 0.000 2.093 222 L HA -0.157 4.183 4.340 0.000 0.000 0.208 222 L C 2.398 179.292 176.870 0.041 0.000 1.085 222 L CA 1.473 56.317 54.840 0.008 0.000 0.755 222 L CB -0.533 41.516 42.059 -0.017 0.000 0.904 222 L HN 0.366 nan 8.230 nan 0.000 0.435 223 D N 0.119 120.541 120.400 0.036 0.000 2.084 223 D HA -0.237 4.403 4.640 0.000 0.000 0.194 223 D C 2.142 178.492 176.300 0.082 0.000 0.990 223 D CA 1.329 55.367 54.000 0.063 0.000 0.826 223 D CB 0.045 40.867 40.800 0.037 0.000 0.971 223 D HN 0.035 nan 8.370 nan 0.000 0.453 224 M N 0.240 119.869 119.600 0.050 0.000 2.108 224 M HA -0.125 4.355 4.480 0.000 0.000 0.261 224 M C 2.383 178.707 176.300 0.040 0.000 1.066 224 M CA 1.335 56.658 55.300 0.038 0.000 1.107 224 M CB -1.032 31.584 32.600 0.027 0.000 1.356 224 M HN 0.318 nan 8.290 nan 0.000 0.406 225 C N -0.426 118.903 119.300 0.049 0.000 2.432 225 C HA -0.191 4.269 4.460 0.000 0.000 0.277 225 C C 2.807 177.836 174.990 0.065 0.000 1.249 225 C CA 1.743 60.787 59.018 0.045 0.000 1.725 225 C CB -1.315 26.448 27.740 0.039 0.000 2.028 225 C HN 0.765 nan 8.230 nan 0.000 0.477 226 H N 0.560 119.629 119.070 -0.001 0.000 2.352 226 H HA -0.116 4.440 4.556 0.000 0.000 0.299 226 H C 2.269 177.600 175.328 0.005 0.000 1.097 226 H CA 2.471 58.522 56.048 0.004 0.000 1.311 226 H CB -0.402 29.362 29.762 0.004 0.000 1.377 226 H HN 0.645 nan 8.280 nan 0.000 0.504 227 Q N 0.039 119.807 119.800 -0.054 0.000 2.020 227 Q HA -0.143 4.197 4.340 0.000 0.000 0.202 227 Q C 2.260 178.197 176.000 -0.105 0.000 0.982 227 Q CA 1.503 57.244 55.803 -0.104 0.000 0.838 227 Q CB 0.058 28.785 28.738 -0.019 0.000 0.899 227 Q HN 0.358 nan 8.270 nan 0.000 0.423 228 K N 0.463 120.830 120.400 -0.055 0.000 2.063 228 K HA -0.081 4.239 4.320 0.000 0.000 0.208 228 K C 1.335 177.898 176.600 -0.061 0.000 1.048 228 K CA 0.777 57.038 56.287 -0.044 0.000 0.928 228 K CB -0.397 32.092 32.500 -0.018 0.000 0.713 228 K HN 0.215 nan 8.250 nan 0.000 0.442 241 A N 1.315 124.084 122.820 -0.084 0.000 1.908 241 A HA -0.177 4.143 4.320 0.000 0.000 0.218 241 A C 2.014 179.567 177.584 -0.052 0.000 1.181 241 A CA 2.003 54.006 52.037 -0.056 0.000 0.627 241 A CB -0.400 18.567 19.000 -0.055 0.000 0.818 241 A HN 0.087 nan 8.150 nan 0.000 0.445 242 R N -0.663 119.782 120.500 -0.092 0.000 2.073 242 R HA -0.118 4.222 4.340 0.000 0.000 0.234 242 R C 2.079 178.411 176.300 0.054 0.000 1.134 242 R CA 1.885 57.953 56.100 -0.053 0.000 0.952 242 R CB -0.825 29.415 30.300 -0.100 0.000 0.850 242 R HN 0.690 nan 8.270 nan 0.000 0.433 243 H N -0.250 118.817 119.070 -0.006 0.000 2.352 243 H HA -0.134 4.422 4.556 0.000 0.000 0.299 243 H C 1.777 177.092 175.328 -0.021 0.000 1.097 243 H CA 1.583 57.627 56.048 -0.008 0.000 1.311 243 H CB -0.606 29.151 29.762 -0.007 0.000 1.377 243 H HN 0.114 nan 8.280 nan 0.000 0.504 244 L N 1.388 122.666 121.223 0.093 0.000 2.093 244 L HA -0.109 4.231 4.340 0.000 0.000 0.208 244 L C 2.016 178.885 176.870 -0.002 0.000 1.085 244 L CA 1.531 56.387 54.840 0.027 0.000 0.755 244 L CB -0.518 41.543 42.059 0.002 0.000 0.904 244 L HN 0.184 nan 8.230 nan 0.000 0.435 245 E N -0.783 119.416 120.200 -0.002 0.000 2.038 245 E HA -0.290 4.060 4.350 0.000 0.000 0.195 245 E C 2.145 178.734 176.600 -0.019 0.000 1.000 245 E CA 2.089 58.475 56.400 -0.023 0.000 0.803 245 E CB -0.297 29.390 29.700 -0.021 0.000 0.750 245 E HN 0.533 nan 8.360 nan 0.000 0.448 246 M N 0.472 120.082 119.600 0.018 0.000 2.080 246 M HA -0.256 4.224 4.480 0.000 0.000 0.260 246 M C 2.573 178.861 176.300 -0.021 0.000 1.068 246 M CA 1.569 56.877 55.300 0.014 0.000 1.109 246 M CB -0.331 32.304 32.600 0.058 0.000 1.342 246 M HN 0.103 nan 8.290 nan 0.000 0.405 247 Q N 0.223 120.012 119.800 -0.019 0.000 2.112 247 Q HA -0.209 4.131 4.340 0.000 0.000 0.206 247 Q C 1.908 177.868 176.000 -0.066 0.000 0.987 247 Q CA 2.470 58.248 55.803 -0.042 0.000 0.858 247 Q CB -0.073 28.647 28.738 -0.030 0.000 0.905 247 Q HN 0.681 nan 8.270 nan 0.000 0.420 248 T N -2.191 112.318 114.554 -0.075 0.000 3.014 248 T HA 0.030 4.380 4.350 0.000 0.000 0.263 248 T C 1.786 176.403 174.700 -0.138 0.000 1.078 248 T CA 0.439 62.472 62.100 -0.111 0.000 1.135 248 T CB -0.107 68.687 68.868 -0.124 0.000 0.895 248 T HN 0.234 nan 8.240 nan 0.000 0.480 249 L N -0.113 121.044 121.223 -0.110 0.000 2.131 249 L HA 0.218 4.558 4.340 0.000 0.000 0.206 249 L C 2.603 179.409 176.870 -0.108 0.000 1.087 249 L CA 0.642 55.415 54.840 -0.111 0.000 0.767 249 L CB -0.444 41.572 42.059 -0.070 0.000 0.917 249 L HN 0.201 nan 8.230 nan 0.000 0.441 250 I N 0.320 120.835 120.570 -0.092 0.000 2.118 250 I HA -0.263 3.907 4.170 0.000 0.000 0.241 250 I C -0.383 175.658 176.117 -0.128 0.000 1.070 250 I CA 1.804 63.047 61.300 -0.093 0.000 1.327 250 I CB -1.269 36.684 38.000 -0.078 0.000 1.034 250 I HN 0.202 nan 8.210 nan 0.000 0.405 251 P HA -0.164 nan 4.420 nan 0.000 0.216 251 P C 1.833 179.009 177.300 -0.207 0.000 1.150 251 P CA 1.513 64.516 63.100 -0.161 0.000 0.837 251 P CB -0.020 31.589 31.700 -0.153 0.000 0.786 252 L N -1.838 119.229 121.223 -0.260 0.000 2.072 252 L HA -0.109 4.231 4.340 0.000 0.000 0.205 252 L C 2.503 179.353 176.870 -0.034 0.000 1.079 252 L CA 1.107 55.759 54.840 -0.315 0.000 0.752 252 L CB -0.990 40.828 42.059 -0.400 0.000 0.906 252 L HN -0.066 nan 8.230 nan 0.000 0.436 253 L N -0.458 120.725 121.223 -0.067 0.000 2.046 253 L HA -0.243 4.097 4.340 0.000 0.000 0.208 253 L C 2.561 179.356 176.870 -0.126 0.000 1.077 253 L CA 1.269 56.084 54.840 -0.041 0.000 0.747 253 L CB -0.456 41.574 42.059 -0.049 0.000 0.896 253 L HN 0.261 nan 8.230 nan 0.000 0.432 254 L N -0.585 120.494 121.223 -0.241 0.000 1.994 254 L HA -0.225 4.116 4.340 0.000 0.000 0.208 254 L C 2.841 179.179 176.870 -0.887 0.000 1.071 254 L CA 1.434 55.951 54.840 -0.538 0.000 0.745 254 L CB -0.406 41.347 42.059 -0.511 0.000 0.892 254 L HN 0.206 nan 8.230 nan 0.000 0.431 255 R N -0.396 119.832 120.500 -0.454 0.000 2.152 255 R HA -0.184 4.156 4.340 0.000 0.000 0.232 255 R C 2.018 178.406 176.300 0.147 0.000 1.117 255 R CA 1.521 57.554 56.100 -0.113 0.000 0.981 255 R CB -0.369 30.104 30.300 0.289 0.000 0.870 255 R HN 0.346 nan 8.270 nan 0.000 0.451 256 N N 0.208 119.006 118.700 0.164 0.000 2.171 256 N HA -0.105 4.635 4.740 0.000 0.000 0.184 256 N C 1.525 177.081 175.510 0.076 0.000 1.021 256 N CA 0.882 54.080 53.050 0.248 0.000 0.854 256 N CB 0.028 38.670 38.487 0.258 0.000 0.994 256 N HN -0.074 nan 8.380 nan 0.000 0.426 257 V N 0.449 120.328 119.914 -0.058 0.000 2.332 257 V HA -0.228 3.892 4.120 0.000 0.000 0.248 257 V C 1.814 177.899 176.094 -0.015 0.000 1.055 257 V CA 1.468 63.725 62.300 -0.072 0.000 1.038 257 V CB -0.792 30.954 31.823 -0.129 0.000 0.651 257 V HN 0.236 nan 8.190 nan 0.000 0.450 258 F N 0.858 120.748 119.950 -0.101 0.000 2.134 258 F HA -0.123 4.404 4.527 0.000 0.000 0.299 258 F C 2.465 178.131 175.800 -0.224 0.000 1.097 258 F CA 0.993 58.812 58.000 -0.301 0.000 1.264 258 F CB -1.618 37.325 39.000 -0.095 0.000 1.001 258 F HN 0.155 nan 8.300 nan 0.000 0.479 259 A N -0.524 122.339 122.820 0.072 0.000 2.067 259 A HA -0.136 4.184 4.320 0.000 0.000 0.219 259 A C 1.944 179.402 177.584 -0.209 0.000 1.158 259 A CA 1.077 52.971 52.037 -0.239 0.000 0.661 259 A CB -0.457 18.267 19.000 -0.460 0.000 0.801 259 A HN 0.327 nan 8.150 nan 0.000 0.452 260 Q N -0.367 119.382 119.800 -0.085 0.000 2.403 260 Q HA 0.238 4.578 4.340 0.000 0.000 0.203 260 Q C 0.156 176.131 176.000 -0.041 0.000 0.932 260 Q CA 0.044 55.813 55.803 -0.057 0.000 0.945 260 Q CB -0.202 28.522 28.738 -0.024 0.000 1.045 260 Q HN 0.685 nan 8.270 nan 0.000 0.511 261 I N 4.025 124.562 120.570 -0.055 0.000 2.662 261 I HA -0.026 4.144 4.170 0.000 0.000 0.285 261 I C -1.663 174.477 176.117 0.038 0.000 1.161 261 I CA -1.153 60.123 61.300 -0.041 0.000 1.415 261 I CB 0.063 37.971 38.000 -0.153 0.000 1.385 261 I HN -0.040 nan 8.210 nan 0.000 0.552 262 P HA 0.000 nan 4.420 nan 0.000 0.216 262 P CA 0.000 63.129 63.100 0.048 0.000 0.800 262 P CB 0.000 31.719 31.700 0.031 0.000 0.726