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 3pyr_1_V DATA FIRST_RESID 3 DATA SEQUENCE YRLKAYYREG EKPSALRRAG KLPGVMYNRH LNRKVYVDLV EFDKVFRQAS DATA SEQUENCE IHHVIVLELP DGQSLPTLVR QVNLDKRRRR PEHVDFFVLS DEPVEMYVPL DATA SEQUENCE RFVGTPAGVR AGGVLQEIHR DILVKVSPRN IPEFIEVDVS GLEIGDSLHA DATA SEQUENCE SDLKLPPGVE LAVSPEETIA AVVPPEDVEK LAEEAAAE 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 3 Y HA 0.000 nan 4.550 nan 0.000 0.201 3 Y C 0.000 175.858 175.900 -0.069 0.000 1.272 3 Y CA 0.000 58.064 58.100 -0.060 0.000 1.940 3 Y CB 0.000 38.422 38.460 -0.063 0.000 1.050 4 R N 1.238 121.792 120.500 0.090 0.000 2.720 4 R HA 0.867 5.207 4.340 -0.000 0.000 0.272 4 R C -1.588 174.706 176.300 -0.010 0.000 0.991 4 R CA -1.216 54.888 56.100 0.007 0.000 1.010 4 R CB 2.260 32.551 30.300 -0.015 0.000 1.141 4 R HN 0.709 nan 8.270 nan 0.000 0.494 5 L N 1.634 122.818 121.223 -0.065 0.000 2.641 5 L HA 0.258 4.598 4.340 -0.000 0.000 0.261 5 L C -1.414 175.369 176.870 -0.145 0.000 0.926 5 L CA -0.883 53.911 54.840 -0.078 0.000 0.917 5 L CB 1.869 43.880 42.059 -0.081 0.000 1.361 5 L HN 0.365 nan 8.230 nan 0.000 0.417 6 K N 4.028 124.341 120.400 -0.145 0.000 2.278 6 K HA 0.575 4.895 4.320 -0.000 0.000 0.289 6 K C -0.264 175.996 176.600 -0.568 0.000 1.080 6 K CA 0.251 56.356 56.287 -0.303 0.000 0.934 6 K CB 0.651 33.035 32.500 -0.193 0.000 1.093 6 K HN 0.554 nan 8.250 nan 0.000 0.459 7 A N 3.929 126.377 122.820 -0.621 0.000 2.242 7 A HA 0.732 5.052 4.320 -0.000 0.000 0.304 7 A C -1.115 175.826 177.584 -1.072 0.000 1.100 7 A CA -0.381 51.256 52.037 -0.667 0.000 0.860 7 A CB 0.362 19.123 19.000 -0.399 0.000 1.168 7 A HN 0.659 nan 8.150 nan 0.000 0.503 8 Y N -2.516 117.510 120.300 -0.456 0.000 2.597 8 Y HA 0.476 5.026 4.550 -0.000 0.000 0.340 8 Y C -1.162 174.562 175.900 -0.292 0.000 1.097 8 Y CA -0.659 57.183 58.100 -0.429 0.000 1.037 8 Y CB 1.164 39.178 38.460 -0.743 0.000 1.305 8 Y HN 0.585 nan 8.280 nan 0.000 0.463 9 Y N 1.701 122.091 120.300 0.150 0.000 2.319 9 Y HA 0.389 4.939 4.550 -0.000 0.000 0.328 9 Y C 0.537 176.695 175.900 0.431 0.000 1.133 9 Y CA -0.265 57.971 58.100 0.226 0.000 1.265 9 Y CB 0.807 39.363 38.460 0.159 0.000 1.218 9 Y HN 0.361 nan 8.280 nan 0.000 0.508 10 R N 1.775 122.559 120.500 0.474 0.000 2.720 10 R HA 0.340 4.680 4.340 -0.000 0.000 0.272 10 R C -0.249 176.188 176.300 0.228 0.000 0.991 10 R CA -0.218 56.091 56.100 0.347 0.000 1.010 10 R CB 1.684 32.156 30.300 0.286 0.000 1.141 10 R HN 0.848 nan 8.270 nan 0.000 0.494 11 E N 0.701 120.980 120.200 0.132 0.000 3.777 11 E HA 0.191 4.541 4.350 -0.000 0.000 0.247 11 E C 0.491 177.123 176.600 0.053 0.000 1.256 11 E CA 0.777 57.239 56.400 0.102 0.000 1.786 11 E CB -0.014 29.745 29.700 0.099 0.000 1.722 11 E HN 0.676 nan 8.360 nan 0.000 0.810 12 G N 0.022 108.838 108.800 0.026 0.000 2.958 12 G HA2 0.182 4.142 3.960 -0.000 0.000 0.225 12 G HA3 0.182 4.142 3.960 -0.000 0.000 0.225 12 G C -0.525 174.363 174.900 -0.020 0.000 1.036 12 G CA -0.307 44.796 45.100 0.005 0.000 0.880 12 G HN 0.066 nan 8.290 nan 0.000 0.557 13 E N 1.772 121.944 120.200 -0.046 0.000 2.529 13 E HA 0.139 4.489 4.350 -0.000 0.000 0.259 13 E C 0.077 176.634 176.600 -0.071 0.000 0.966 13 E CA 0.453 56.801 56.400 -0.086 0.000 0.937 13 E CB 0.542 30.135 29.700 -0.177 0.000 0.923 13 E HN 0.214 nan 8.360 nan 0.000 0.468 14 K N 5.871 126.234 120.400 -0.062 0.000 2.395 14 K HA -0.022 4.298 4.320 -0.000 0.000 0.283 14 K C -1.724 174.844 176.600 -0.054 0.000 1.068 14 K CA -0.929 55.330 56.287 -0.048 0.000 1.039 14 K CB 0.203 32.679 32.500 -0.041 0.000 0.924 14 K HN 0.338 nan 8.250 nan 0.000 0.468 15 P HA -0.317 nan 4.420 nan 0.000 0.216 15 P C 1.287 178.567 177.300 -0.035 0.000 1.157 15 P CA 1.626 64.707 63.100 -0.032 0.000 0.880 15 P CB 0.189 31.877 31.700 -0.020 0.000 0.791 16 S N -0.629 115.051 115.700 -0.034 0.000 2.345 16 S HA -0.035 4.435 4.470 -0.000 0.000 0.219 16 S C 2.180 176.759 174.600 -0.035 0.000 1.031 16 S CA 1.009 59.190 58.200 -0.032 0.000 0.984 16 S CB -1.586 61.596 63.200 -0.029 0.000 0.874 16 S HN 0.129 nan 8.310 nan 0.000 0.451 17 A N 1.619 124.416 122.820 -0.038 0.000 2.024 17 A HA 0.059 4.379 4.320 -0.000 0.000 0.220 17 A C 2.178 179.731 177.584 -0.051 0.000 1.164 17 A CA 1.449 53.462 52.037 -0.040 0.000 0.643 17 A CB -0.842 18.134 19.000 -0.040 0.000 0.806 17 A HN 0.510 nan 8.150 nan 0.000 0.451 18 L N 0.007 121.191 121.223 -0.066 0.000 2.017 18 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 18 L C 2.462 179.298 176.870 -0.056 0.000 1.073 18 L CA 2.114 56.901 54.840 -0.088 0.000 0.745 18 L CB -0.546 41.442 42.059 -0.118 0.000 0.894 18 L HN 0.389 nan 8.230 nan 0.000 0.432 19 R N -0.735 119.740 120.500 -0.041 0.000 2.091 19 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 19 R C 2.281 178.568 176.300 -0.021 0.000 1.136 19 R CA 1.681 57.764 56.100 -0.028 0.000 0.959 19 R CB -0.501 29.781 30.300 -0.029 0.000 0.856 19 R HN 0.361 nan 8.270 nan 0.000 0.437 20 R N 0.600 121.085 120.500 -0.024 0.000 2.105 20 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 20 R C 2.381 178.672 176.300 -0.014 0.000 1.135 20 R CA 1.388 57.477 56.100 -0.018 0.000 0.967 20 R CB -0.477 29.811 30.300 -0.020 0.000 0.861 20 R HN 0.256 nan 8.270 nan 0.000 0.442 21 A N -0.116 122.692 122.820 -0.020 0.000 1.845 21 A HA -0.021 4.299 4.320 -0.000 0.000 0.215 21 A C 1.788 179.373 177.584 0.001 0.000 1.195 21 A CA 1.904 53.932 52.037 -0.015 0.000 0.616 21 A CB -0.484 18.498 19.000 -0.030 0.000 0.832 21 A HN 0.500 nan 8.150 nan 0.000 0.443 22 G N -3.026 105.779 108.800 0.009 0.000 3.784 22 G HA2 0.062 4.022 3.960 -0.000 0.000 0.220 22 G HA3 0.062 4.022 3.960 -0.000 0.000 0.220 22 G C -0.248 174.684 174.900 0.054 0.000 0.895 22 G CA -0.185 44.932 45.100 0.029 0.000 0.939 22 G HN 0.241 nan 8.290 nan 0.000 0.708 23 K N 0.870 121.304 120.400 0.057 0.000 2.185 23 K HA 0.582 4.902 4.320 -0.000 0.000 0.269 23 K C -0.571 176.071 176.600 0.070 0.000 0.987 23 K CA -0.876 55.486 56.287 0.125 0.000 0.865 23 K CB 2.498 35.122 32.500 0.206 0.000 1.090 23 K HN 0.271 nan 8.250 nan 0.000 0.450 24 L N 4.899 126.154 121.223 0.054 0.000 2.261 24 L HA 0.349 4.689 4.340 -0.000 0.000 0.289 24 L C -2.521 174.339 176.870 -0.017 0.000 1.059 24 L CA -1.537 53.266 54.840 -0.062 0.000 0.816 24 L CB 0.688 42.597 42.059 -0.250 0.000 1.191 24 L HN 0.320 nan 8.230 nan 0.000 0.431 25 P HA 0.340 nan 4.420 nan 0.000 0.267 25 P C -0.333 176.867 177.300 -0.166 0.000 1.195 25 P CA 0.190 63.306 63.100 0.028 0.000 0.773 25 P CB 0.618 32.367 31.700 0.081 0.000 0.837 26 G N -0.583 108.125 108.800 -0.154 0.000 2.451 26 G HA2 0.520 4.480 3.960 -0.000 0.000 0.292 26 G HA3 0.520 4.480 3.960 -0.000 0.000 0.292 26 G C -2.137 172.714 174.900 -0.081 0.000 1.427 26 G CA -0.408 44.423 45.100 -0.448 0.000 0.792 26 G HN 0.398 nan 8.290 nan 0.000 0.498 27 V N 0.917 120.812 119.914 -0.032 0.000 2.817 27 V HA 0.597 4.717 4.120 -0.000 0.000 0.303 27 V C 0.025 176.338 176.094 0.365 0.000 1.151 27 V CA -0.648 61.777 62.300 0.208 0.000 0.929 27 V CB 1.751 33.725 31.823 0.252 0.000 1.030 27 V HN 1.093 nan 8.190 nan 0.000 0.427 28 M N 5.078 124.891 119.600 0.354 0.000 2.423 28 M HA 0.949 5.429 4.480 -0.000 0.000 0.335 28 M C -0.998 175.536 176.300 0.390 0.000 1.177 28 M CA -0.320 55.184 55.300 0.340 0.000 1.038 28 M CB 1.680 34.380 32.600 0.166 0.000 1.641 28 M HN 0.778 nan 8.290 nan 0.000 0.455 29 Y N -0.119 120.300 120.300 0.198 0.000 2.638 29 Y HA 0.686 5.236 4.550 -0.000 0.000 0.334 29 Y C -1.873 174.192 175.900 0.276 0.000 1.182 29 Y CA -1.248 56.967 58.100 0.191 0.000 1.102 29 Y CB 0.691 39.254 38.460 0.172 0.000 1.343 29 Y HN 1.011 nan 8.280 nan 0.000 0.463 30 N N 0.866 119.751 118.700 0.309 0.000 3.506 30 N HA 0.272 5.012 4.740 -0.000 0.000 0.331 30 N C 0.216 175.888 175.510 0.270 0.000 1.631 30 N CA -0.640 52.587 53.050 0.295 0.000 0.786 30 N CB 0.495 38.931 38.487 -0.086 0.000 2.023 30 N HN 0.860 nan 8.380 nan 0.000 0.621 31 R N -1.220 119.357 120.500 0.128 0.000 2.316 31 R HA -0.031 4.309 4.340 -0.000 0.000 0.232 31 R C 0.267 176.339 176.300 -0.380 0.000 1.137 31 R CA 1.559 57.579 56.100 -0.133 0.000 1.012 31 R CB -0.670 29.460 30.300 -0.284 0.000 0.859 31 R HN 0.554 nan 8.270 nan 0.000 0.474 32 H N -1.433 117.713 119.070 0.126 0.000 3.771 32 H HA 0.242 4.798 4.556 -0.000 0.000 0.260 32 H C -0.309 175.084 175.328 0.107 0.000 1.158 32 H CA -0.470 55.636 56.048 0.097 0.000 1.170 32 H CB 0.572 30.373 29.762 0.065 0.000 1.539 32 H HN 0.067 nan 8.280 nan 0.000 0.634 33 L N 1.865 123.223 121.223 0.225 0.000 2.334 33 L HA 0.482 4.822 4.340 -0.000 0.000 0.270 33 L C -0.330 176.681 176.870 0.236 0.000 1.018 33 L CA -0.337 54.623 54.840 0.200 0.000 0.811 33 L CB 1.685 43.840 42.059 0.159 0.000 1.271 33 L HN 0.098 nan 8.230 nan 0.000 0.443 34 N N 2.916 121.739 118.700 0.206 0.000 2.839 34 N HA 0.327 5.067 4.740 -0.000 0.000 0.258 34 N C -1.930 173.681 175.510 0.169 0.000 1.150 34 N CA -0.481 52.693 53.050 0.206 0.000 0.957 34 N CB 1.221 39.792 38.487 0.141 0.000 1.560 34 N HN 0.520 nan 8.380 nan 0.000 0.588 35 R N 2.480 123.081 120.500 0.169 0.000 2.515 35 R HA 0.279 4.619 4.340 -0.000 0.000 0.278 35 R C -0.703 175.662 176.300 0.108 0.000 1.107 35 R CA -0.539 55.639 56.100 0.129 0.000 0.945 35 R CB 1.381 31.725 30.300 0.073 0.000 1.219 35 R HN 0.529 nan 8.270 nan 0.000 0.434 36 K N 2.244 122.720 120.400 0.126 0.000 2.412 36 K HA 0.189 4.509 4.320 -0.000 0.000 0.284 36 K C 0.711 177.385 176.600 0.125 0.000 1.046 36 K CA -0.061 56.311 56.287 0.141 0.000 0.999 36 K CB 0.584 33.177 32.500 0.154 0.000 0.941 36 K HN 0.417 nan 8.250 nan 0.000 0.474 37 V N 0.866 120.866 119.914 0.144 0.000 3.139 37 V HA 0.745 4.865 4.120 -0.000 0.000 0.310 37 V C -1.479 174.811 176.094 0.327 0.000 1.260 37 V CA -0.991 61.389 62.300 0.133 0.000 1.064 37 V CB 1.395 33.226 31.823 0.012 0.000 1.160 37 V HN 0.825 nan 8.190 nan 0.000 0.470 38 Y N -0.239 120.134 120.300 0.121 0.000 2.226 38 Y HA 0.669 5.219 4.550 -0.000 0.000 0.314 38 Y C -0.821 175.213 175.900 0.224 0.000 1.268 38 Y CA -0.609 57.569 58.100 0.131 0.000 1.271 38 Y CB -0.190 38.334 38.460 0.107 0.000 1.294 38 Y HN 1.031 nan 8.280 nan 0.000 0.392 39 V N -0.549 119.474 119.914 0.182 0.000 3.709 39 V HA 0.539 4.659 4.120 -0.000 0.000 0.276 39 V C -0.177 176.074 176.094 0.261 0.000 0.967 39 V CA 0.021 62.435 62.300 0.191 0.000 0.944 39 V CB 1.488 33.495 31.823 0.307 0.000 1.243 39 V HN 0.887 nan 8.190 nan 0.000 0.413 40 D N -1.270 119.283 120.400 0.255 0.000 2.185 40 D HA 0.379 5.019 4.640 -0.000 0.000 0.247 40 D C 0.934 177.345 176.300 0.185 0.000 1.027 40 D CA -0.387 53.745 54.000 0.219 0.000 0.861 40 D CB 1.855 42.784 40.800 0.215 0.000 1.202 40 D HN 0.569 nan 8.370 nan 0.000 0.453 41 L N 2.950 124.245 121.223 0.119 0.000 1.955 41 L HA -0.173 4.166 4.340 -0.000 0.000 0.213 41 L C 2.560 179.516 176.870 0.143 0.000 1.072 41 L CA 1.116 56.009 54.840 0.088 0.000 0.755 41 L CB -0.694 41.391 42.059 0.044 0.000 0.888 41 L HN 0.369 nan 8.230 nan 0.000 0.432 42 V N -0.033 119.952 119.914 0.118 0.000 2.287 42 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 42 V C 2.370 178.544 176.094 0.132 0.000 1.053 42 V CA 2.194 64.561 62.300 0.110 0.000 1.027 42 V CB -0.265 31.608 31.823 0.084 0.000 0.646 42 V HN 0.517 nan 8.190 nan 0.000 0.447 43 E N -0.623 119.665 120.200 0.146 0.000 2.017 43 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 43 E C 2.065 178.767 176.600 0.170 0.000 0.997 43 E CA 1.728 58.211 56.400 0.138 0.000 0.804 43 E CB -0.443 29.339 29.700 0.136 0.000 0.757 43 E HN 0.688 nan 8.360 nan 0.000 0.448 44 F N 2.500 122.496 119.950 0.077 0.000 2.154 44 F HA -0.279 4.248 4.527 -0.000 0.000 0.301 44 F C 1.885 177.752 175.800 0.112 0.000 1.087 44 F CA 1.950 60.009 58.000 0.097 0.000 1.274 44 F CB -0.218 38.826 39.000 0.074 0.000 1.009 44 F HN -0.026 nan 8.300 nan 0.000 0.485 45 D N 0.245 120.866 120.400 0.368 0.000 2.095 45 D HA -0.216 4.424 4.640 -0.000 0.000 0.192 45 D C 2.125 178.512 176.300 0.146 0.000 0.990 45 D CA 2.050 56.213 54.000 0.271 0.000 0.836 45 D CB -0.238 40.671 40.800 0.182 0.000 0.979 45 D HN 0.296 nan 8.370 nan 0.000 0.447 46 K N -0.255 120.200 120.400 0.092 0.000 2.152 46 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 46 K C 2.221 178.807 176.600 -0.024 0.000 1.048 46 K CA 0.816 57.126 56.287 0.039 0.000 0.933 46 K CB -0.084 32.441 32.500 0.041 0.000 0.721 46 K HN 0.076 nan 8.250 nan 0.000 0.447 47 V N 0.782 120.666 119.914 -0.050 0.000 2.237 47 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 47 V C 1.911 177.826 176.094 -0.298 0.000 1.046 47 V CA 1.759 63.956 62.300 -0.173 0.000 1.007 47 V CB -0.426 31.298 31.823 -0.165 0.000 0.638 47 V HN 0.223 nan 8.190 nan 0.000 0.445 48 F N 0.292 119.976 119.950 -0.444 0.000 2.502 48 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 48 F C 2.439 178.117 175.800 -0.204 0.000 1.111 48 F CA 0.822 58.555 58.000 -0.445 0.000 1.445 48 F CB -0.174 38.414 39.000 -0.686 0.000 1.081 48 F HN -0.066 nan 8.300 nan 0.000 0.558 49 R N 0.525 121.012 120.500 -0.021 0.000 2.103 49 R HA -0.204 4.136 4.340 -0.000 0.000 0.234 49 R C 2.047 178.272 176.300 -0.126 0.000 1.132 49 R CA 2.187 58.279 56.100 -0.014 0.000 0.925 49 R CB -1.011 29.298 30.300 0.015 0.000 0.842 49 R HN 0.340 nan 8.270 nan 0.000 0.430 50 Q N -0.472 119.222 119.800 -0.176 0.000 2.137 50 Q HA 0.121 4.461 4.340 -0.000 0.000 0.198 50 Q C 2.052 177.895 176.000 -0.263 0.000 0.960 50 Q CA 1.384 57.089 55.803 -0.163 0.000 0.847 50 Q CB -0.311 28.357 28.738 -0.116 0.000 0.915 50 Q HN 0.372 nan 8.270 nan 0.000 0.448 51 A N 0.979 123.448 122.820 -0.585 0.000 1.865 51 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 51 A C 1.471 178.733 177.584 -0.537 0.000 1.191 51 A CA 1.766 53.398 52.037 -0.675 0.000 0.623 51 A CB -0.996 17.525 19.000 -0.798 0.000 0.826 51 A HN 0.538 nan 8.150 nan 0.000 0.444 52 S N -0.647 114.401 115.700 -1.087 0.000 3.927 52 S HA -0.280 4.190 4.470 -0.000 0.000 0.618 52 S C 0.174 174.194 174.600 -0.967 0.000 2.201 52 S CA 1.579 58.964 58.200 -1.358 0.000 4.160 52 S CB -1.757 61.165 63.200 -0.463 0.000 0.266 52 S HN 1.790 nan 8.310 nan 0.000 0.760 53 I N -1.547 118.663 120.570 -0.600 0.000 2.931 53 I HA 0.633 4.803 4.170 -0.000 0.000 0.322 53 I C 0.316 176.026 176.117 -0.678 0.000 1.446 53 I CA -0.561 60.474 61.300 -0.440 0.000 0.825 53 I CB 0.414 38.257 38.000 -0.261 0.000 2.195 53 I HN 0.651 nan 8.210 nan 0.000 0.608 54 H N -0.822 118.098 119.070 -0.250 0.000 2.998 54 H HA 0.350 4.906 4.556 -0.000 0.000 0.223 54 H C -0.013 175.126 175.328 -0.314 0.000 0.906 54 H CA 0.043 55.904 56.048 -0.312 0.000 1.014 54 H CB 0.608 30.065 29.762 -0.508 0.000 1.389 54 H HN 0.369 nan 8.280 nan 0.000 0.467 55 H N 1.254 120.420 119.070 0.160 0.000 2.525 55 H HA 0.393 4.949 4.556 -0.000 0.000 0.340 55 H C 0.175 175.581 175.328 0.129 0.000 1.168 55 H CA -0.646 55.501 56.048 0.164 0.000 1.247 55 H CB 2.125 32.060 29.762 0.288 0.000 1.568 55 H HN -0.158 nan 8.280 nan 0.000 0.536 56 V N 2.414 122.470 119.914 0.237 0.000 2.785 56 V HA 0.190 4.310 4.120 -0.000 0.000 0.300 56 V C 0.275 176.471 176.094 0.170 0.000 1.062 56 V CA -0.471 61.917 62.300 0.146 0.000 1.029 56 V CB 0.991 32.859 31.823 0.075 0.000 1.024 56 V HN 0.457 nan 8.190 nan 0.000 0.477 57 I N 2.625 123.253 120.570 0.096 0.000 2.512 57 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 57 I C -0.290 175.799 176.117 -0.047 0.000 1.069 57 I CA -0.219 61.120 61.300 0.064 0.000 1.056 57 I CB 1.919 39.944 38.000 0.042 0.000 1.229 57 I HN 0.258 nan 8.210 nan 0.000 0.429 58 V N 6.831 126.714 119.914 -0.051 0.000 2.508 58 V HA 0.256 4.376 4.120 -0.000 0.000 0.281 58 V C 0.228 176.236 176.094 -0.143 0.000 1.041 58 V CA -0.334 61.907 62.300 -0.098 0.000 1.016 58 V CB 0.922 32.701 31.823 -0.074 0.000 0.984 58 V HN 0.437 nan 8.190 nan 0.000 0.478 59 L N 5.163 126.261 121.223 -0.207 0.000 2.264 59 L HA 0.430 4.770 4.340 -0.000 0.000 0.289 59 L C 0.420 177.174 176.870 -0.193 0.000 1.044 59 L CA -0.372 54.315 54.840 -0.256 0.000 0.807 59 L CB 1.008 42.831 42.059 -0.394 0.000 1.192 59 L HN 0.538 nan 8.230 nan 0.000 0.425 60 E N 5.461 125.553 120.200 -0.180 0.000 1.963 60 E HA 0.286 4.636 4.350 -0.000 0.000 0.274 60 E C -0.366 176.131 176.600 -0.173 0.000 1.061 60 E CA -0.255 56.059 56.400 -0.143 0.000 0.847 60 E CB 0.762 30.394 29.700 -0.112 0.000 1.083 60 E HN 0.450 nan 8.360 nan 0.000 0.402 61 L N 3.332 124.486 121.223 -0.114 0.000 2.453 61 L HA 0.203 4.543 4.340 -0.000 0.000 0.261 61 L C -1.196 175.681 176.870 0.011 0.000 1.179 61 L CA -1.812 52.999 54.840 -0.047 0.000 0.813 61 L CB -0.071 42.050 42.059 0.103 0.000 1.110 61 L HN 0.131 nan 8.230 nan 0.000 0.466 62 P HA -0.115 nan 4.420 nan 0.000 0.223 62 P C 0.345 177.676 177.300 0.051 0.000 1.144 62 P CA 0.940 64.083 63.100 0.072 0.000 0.783 62 P CB 0.081 31.856 31.700 0.125 0.000 0.771 63 D N -1.285 119.157 120.400 0.070 0.000 2.371 63 D HA 0.070 4.710 4.640 -0.000 0.000 0.234 63 D C 1.781 178.095 176.300 0.024 0.000 1.049 63 D CA 1.025 55.047 54.000 0.037 0.000 0.907 63 D CB -0.794 40.040 40.800 0.056 0.000 0.891 63 D HN 0.127 nan 8.370 nan 0.000 0.531 64 G N 0.690 109.500 108.800 0.017 0.000 2.228 64 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.270 64 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.270 64 G C 0.296 175.193 174.900 -0.005 0.000 0.976 64 G CA 0.122 45.223 45.100 0.001 0.000 0.636 64 G HN 0.428 nan 8.290 nan 0.000 0.542 65 Q N 0.961 120.766 119.800 0.007 0.000 2.289 65 Q HA 0.416 4.756 4.340 -0.000 0.000 0.273 65 Q C 0.429 176.412 176.000 -0.029 0.000 1.029 65 Q CA 0.655 56.458 55.803 -0.001 0.000 0.896 65 Q CB 0.786 29.539 28.738 0.025 0.000 1.182 65 Q HN 0.616 nan 8.270 nan 0.000 0.385 66 S N 3.043 118.721 115.700 -0.037 0.000 2.466 66 S HA 0.440 4.910 4.470 -0.000 0.000 0.313 66 S C -0.562 174.000 174.600 -0.064 0.000 1.078 66 S CA -0.842 57.325 58.200 -0.056 0.000 1.115 66 S CB 0.267 63.438 63.200 -0.050 0.000 1.006 66 S HN 0.319 nan 8.310 nan 0.000 0.487 67 L N 4.446 125.617 121.223 -0.086 0.000 2.289 67 L HA 0.511 4.851 4.340 -0.000 0.000 0.285 67 L C -2.248 174.557 176.870 -0.109 0.000 1.049 67 L CA -2.047 52.736 54.840 -0.094 0.000 0.804 67 L CB 0.925 42.921 42.059 -0.104 0.000 1.195 67 L HN 0.409 nan 8.230 nan 0.000 0.428 68 P HA 0.164 nan 4.420 nan 0.000 0.225 68 P C -0.498 176.745 177.300 -0.095 0.000 1.830 68 P CA -0.444 62.605 63.100 -0.084 0.000 1.051 68 P CB -0.205 31.451 31.700 -0.074 0.000 1.929 69 T N 0.405 114.898 114.554 -0.103 0.000 2.912 69 T HA 0.773 5.123 4.350 -0.000 0.000 0.280 69 T C 0.143 174.862 174.700 0.031 0.000 0.989 69 T CA -0.822 61.236 62.100 -0.070 0.000 0.995 69 T CB 1.111 69.892 68.868 -0.145 0.000 1.077 69 T HN 0.245 nan 8.240 nan 0.000 0.531 70 L N -1.685 119.629 121.223 0.151 0.000 2.506 70 L HA 0.712 5.052 4.340 -0.000 0.000 0.257 70 L C -1.034 176.031 176.870 0.325 0.000 0.964 70 L CA -1.666 53.307 54.840 0.222 0.000 0.836 70 L CB 1.847 43.993 42.059 0.145 0.000 1.384 70 L HN 0.431 nan 8.230 nan 0.000 0.410 71 V N 2.960 123.080 119.914 0.343 0.000 2.377 71 V HA 0.156 4.276 4.120 -0.000 0.000 0.254 71 V C 1.509 177.676 176.094 0.122 0.000 1.060 71 V CA -0.183 62.263 62.300 0.244 0.000 1.068 71 V CB 0.004 32.028 31.823 0.334 0.000 1.113 71 V HN 0.783 nan 8.190 nan 0.000 0.484 72 R N 2.575 123.126 120.500 0.085 0.000 2.237 72 R HA 0.050 4.390 4.340 -0.000 0.000 0.219 72 R C 0.659 176.962 176.300 0.006 0.000 1.080 72 R CA 0.727 56.847 56.100 0.034 0.000 0.995 72 R CB 0.043 30.332 30.300 -0.019 0.000 0.875 72 R HN 0.851 nan 8.270 nan 0.000 0.462 73 Q N -0.997 118.804 119.800 0.002 0.000 2.574 73 Q HA 0.202 4.542 4.340 -0.000 0.000 0.265 73 Q C -2.049 173.920 176.000 -0.051 0.000 0.975 73 Q CA -0.390 55.403 55.803 -0.016 0.000 0.923 73 Q CB 1.938 30.683 28.738 0.012 0.000 1.518 73 Q HN -0.103 nan 8.270 nan 0.000 0.401 74 V N 3.163 123.039 119.914 -0.063 0.000 2.531 74 V HA 0.410 4.530 4.120 -0.000 0.000 0.301 74 V C -0.781 175.272 176.094 -0.068 0.000 1.034 74 V CA -0.941 61.292 62.300 -0.112 0.000 0.865 74 V CB 1.960 33.672 31.823 -0.185 0.000 0.995 74 V HN 0.674 nan 8.190 nan 0.000 0.424 75 N N 4.519 123.193 118.700 -0.042 0.000 2.448 75 N HA 0.370 5.110 4.740 -0.000 0.000 0.250 75 N C -0.643 174.832 175.510 -0.059 0.000 1.136 75 N CA -0.319 52.710 53.050 -0.035 0.000 0.953 75 N CB 0.549 39.027 38.487 -0.014 0.000 1.251 75 N HN 0.445 nan 8.380 nan 0.000 0.502 76 L N 1.234 122.424 121.223 -0.055 0.000 2.410 76 L HA 0.132 4.472 4.340 -0.000 0.000 0.273 76 L C 0.897 177.742 176.870 -0.041 0.000 1.152 76 L CA -0.272 54.538 54.840 -0.051 0.000 0.855 76 L CB 0.047 42.086 42.059 -0.034 0.000 1.129 76 L HN 0.368 nan 8.230 nan 0.000 0.463 77 D N 3.274 123.649 120.400 -0.042 0.000 2.348 77 D HA 0.105 4.745 4.640 -0.000 0.000 0.253 77 D C 0.110 176.395 176.300 -0.025 0.000 1.161 77 D CA -0.306 53.674 54.000 -0.034 0.000 0.876 77 D CB 0.694 41.473 40.800 -0.035 0.000 1.160 77 D HN 0.172 nan 8.370 nan 0.000 0.459 78 K N 2.673 123.059 120.400 -0.023 0.000 2.159 78 K HA 0.133 4.453 4.320 -0.000 0.000 0.242 78 K C 0.236 176.827 176.600 -0.016 0.000 1.043 78 K CA -0.251 56.025 56.287 -0.018 0.000 0.856 78 K CB 0.028 32.518 32.500 -0.018 0.000 1.072 78 K HN 0.696 nan 8.250 nan 0.000 0.514 79 R N 1.073 121.565 120.500 -0.012 0.000 2.690 79 R HA -0.214 4.126 4.340 -0.000 0.000 0.306 79 R C -1.109 175.185 176.300 -0.009 0.000 0.979 79 R CA 0.650 56.744 56.100 -0.010 0.000 0.761 79 R CB -0.963 29.330 30.300 -0.012 0.000 2.077 79 R HN 0.777 nan 8.270 nan 0.000 0.486 80 R N 0.933 121.429 120.500 -0.006 0.000 1.709 80 R HA -0.187 4.153 4.340 -0.000 0.000 0.388 80 R C -0.301 175.995 176.300 -0.005 0.000 1.255 80 R CA 1.218 57.316 56.100 -0.004 0.000 1.080 80 R CB -0.016 30.282 30.300 -0.003 0.000 3.200 80 R HN 0.705 nan 8.270 nan 0.000 0.488 81 R N 3.631 124.130 120.500 -0.002 0.000 2.697 81 R HA 0.216 4.556 4.340 -0.000 0.000 0.265 81 R C 0.161 176.458 176.300 -0.005 0.000 1.009 81 R CA 0.015 56.113 56.100 -0.003 0.000 1.099 81 R CB 0.655 30.958 30.300 0.005 0.000 0.965 81 R HN 0.673 nan 8.270 nan 0.000 0.428 82 R N 1.653 122.143 120.500 -0.016 0.000 3.964 82 R HA 0.119 4.458 4.340 -0.000 0.000 0.244 82 R C -3.056 173.211 176.300 -0.055 0.000 1.004 82 R CA -1.366 54.719 56.100 -0.025 0.000 1.148 82 R CB 1.642 31.929 30.300 -0.022 0.000 1.234 82 R HN 0.571 nan 8.270 nan 0.000 0.567 83 P HA 0.139 nan 4.420 nan 0.000 0.271 83 P C -0.428 176.784 177.300 -0.147 0.000 1.220 83 P CA 0.131 63.137 63.100 -0.155 0.000 0.768 83 P CB 1.061 32.599 31.700 -0.270 0.000 0.848 84 E N 0.858 120.987 120.200 -0.118 0.000 2.162 84 E HA -0.005 4.345 4.350 -0.000 0.000 0.193 84 E C 0.413 176.984 176.600 -0.047 0.000 0.953 84 E CA 0.470 56.827 56.400 -0.072 0.000 0.849 84 E CB 0.331 30.008 29.700 -0.039 0.000 0.810 84 E HN 0.573 nan 8.360 nan 0.000 0.470 85 H N -0.864 118.085 119.070 -0.202 0.000 3.037 85 H HA 0.378 4.934 4.556 -0.000 0.000 0.355 85 H C -1.833 173.328 175.328 -0.277 0.000 1.263 85 H CA -0.553 55.371 56.048 -0.206 0.000 1.129 85 H CB 1.687 31.368 29.762 -0.136 0.000 1.861 85 H HN -0.150 nan 8.280 nan 0.000 0.546 86 V N 3.456 122.772 119.914 -0.996 0.000 2.623 86 V HA 0.186 4.306 4.120 -0.000 0.000 0.304 86 V C -0.621 174.996 176.094 -0.794 0.000 1.054 86 V CA -0.846 60.984 62.300 -0.783 0.000 0.882 86 V CB 1.884 33.181 31.823 -0.876 0.000 1.002 86 V HN 0.694 nan 8.190 nan 0.000 0.424 87 D N 2.960 123.104 120.400 -0.427 0.000 2.264 87 D HA 0.556 5.196 4.640 -0.000 0.000 0.249 87 D C -0.838 175.255 176.300 -0.346 0.000 1.070 87 D CA 0.260 54.169 54.000 -0.151 0.000 0.912 87 D CB 1.410 42.302 40.800 0.153 0.000 1.193 87 D HN 0.394 nan 8.370 nan 0.000 0.427 88 F N 1.751 121.743 119.950 0.070 0.000 2.771 88 F HA 0.237 4.763 4.527 -0.000 0.000 0.365 88 F C -0.374 175.330 175.800 -0.160 0.000 1.169 88 F CA -1.053 56.941 58.000 -0.009 0.000 1.093 88 F CB 1.028 40.033 39.000 0.010 0.000 1.363 88 F HN 0.192 nan 8.300 nan 0.000 0.496 89 F N 4.700 124.560 119.950 -0.150 0.000 2.444 89 F HA 0.463 4.990 4.527 -0.000 0.000 0.360 89 F C -0.154 175.572 175.800 -0.123 0.000 1.106 89 F CA -0.804 57.014 58.000 -0.304 0.000 1.170 89 F CB 0.602 39.472 39.000 -0.216 0.000 1.113 89 F HN -0.021 nan 8.300 nan 0.000 0.521 90 V N 7.803 127.470 119.914 -0.411 0.000 2.461 90 V HA 0.150 4.270 4.120 -0.000 0.000 0.275 90 V C 0.484 176.224 176.094 -0.589 0.000 1.047 90 V CA -0.513 61.566 62.300 -0.368 0.000 0.955 90 V CB 0.875 32.581 31.823 -0.195 0.000 0.988 90 V HN 0.669 nan 8.190 nan 0.000 0.471 91 L N 3.446 124.434 121.223 -0.393 0.000 2.448 91 L HA 0.542 4.882 4.340 -0.000 0.000 0.258 91 L C 0.882 177.636 176.870 -0.193 0.000 1.104 91 L CA 0.057 54.695 54.840 -0.336 0.000 0.800 91 L CB 1.631 43.572 42.059 -0.197 0.000 1.241 91 L HN 0.809 nan 8.230 nan 0.000 0.472 92 S N -0.930 114.691 115.700 -0.131 0.000 4.167 92 S HA 0.124 4.594 4.470 -0.000 0.000 0.168 92 S C -0.204 174.371 174.600 -0.042 0.000 1.032 92 S CA 0.190 58.348 58.200 -0.069 0.000 1.146 92 S CB 0.370 63.546 63.200 -0.040 0.000 1.888 92 S HN 0.884 nan 8.310 nan 0.000 0.844 93 D N 0.637 121.023 120.400 -0.023 0.000 2.266 93 D HA 0.067 4.707 4.640 -0.000 0.000 0.304 93 D C 0.082 176.382 176.300 0.000 0.000 1.080 93 D CA -0.090 53.904 54.000 -0.011 0.000 0.850 93 D CB -0.459 40.337 40.800 -0.006 0.000 1.515 93 D HN 0.340 nan 8.370 nan 0.000 0.531 94 E N 2.637 122.842 120.200 0.008 0.000 2.398 94 E HA 0.181 4.531 4.350 -0.000 0.000 0.263 94 E C -2.126 174.490 176.600 0.026 0.000 1.046 94 E CA -1.760 54.654 56.400 0.022 0.000 0.908 94 E CB -0.262 29.460 29.700 0.036 0.000 0.963 94 E HN 0.095 nan 8.360 nan 0.000 0.431 95 P HA 0.036 nan 4.420 nan 0.000 0.268 95 P C -0.481 176.857 177.300 0.064 0.000 1.208 95 P CA -0.239 62.884 63.100 0.037 0.000 0.777 95 P CB 0.917 32.635 31.700 0.031 0.000 0.875 96 V N 1.733 121.692 119.914 0.075 0.000 2.808 96 V HA 0.237 4.357 4.120 -0.000 0.000 0.308 96 V C -0.578 175.580 176.094 0.107 0.000 1.099 96 V CA -0.785 61.590 62.300 0.126 0.000 0.920 96 V CB 2.185 34.116 31.823 0.181 0.000 1.014 96 V HN 0.426 nan 8.190 nan 0.000 0.425 97 E N 5.820 126.084 120.200 0.106 0.000 2.390 97 E HA 0.727 5.077 4.350 -0.000 0.000 0.261 97 E C -0.205 176.465 176.600 0.116 0.000 1.076 97 E CA 0.125 56.573 56.400 0.080 0.000 0.905 97 E CB 1.112 30.846 29.700 0.056 0.000 0.984 97 E HN 0.800 nan 8.360 nan 0.000 0.427 98 M N -0.936 118.728 119.600 0.106 0.000 2.624 98 M HA 0.301 4.781 4.480 -0.000 0.000 0.286 98 M C -1.784 174.627 176.300 0.185 0.000 1.095 98 M CA -0.733 54.678 55.300 0.185 0.000 0.865 98 M CB 0.917 33.611 32.600 0.157 0.000 1.762 98 M HN 0.374 nan 8.290 nan 0.000 0.527 99 Y N 2.348 122.679 120.300 0.051 0.000 2.637 99 Y HA 0.446 4.996 4.550 -0.000 0.000 0.350 99 Y C 0.636 176.647 175.900 0.186 0.000 1.069 99 Y CA -0.698 57.460 58.100 0.098 0.000 1.397 99 Y CB 0.452 38.961 38.460 0.081 0.000 1.163 99 Y HN 0.529 nan 8.280 nan 0.000 0.527 100 V N 3.577 123.627 119.914 0.227 0.000 2.567 100 V HA 0.523 4.643 4.120 -0.000 0.000 0.289 100 V C -2.511 173.645 176.094 0.103 0.000 1.049 100 V CA -3.028 59.379 62.300 0.178 0.000 0.969 100 V CB 1.214 33.077 31.823 0.067 0.000 0.995 100 V HN 0.398 nan 8.190 nan 0.000 0.471 101 P HA 0.342 nan 4.420 nan 0.000 0.278 101 P C -0.829 176.405 177.300 -0.110 0.000 1.270 101 P CA -0.172 62.771 63.100 -0.261 0.000 0.800 101 P CB 0.271 31.778 31.700 -0.321 0.000 1.142 102 L N -0.362 120.752 121.223 -0.182 0.000 2.737 102 L HA 0.302 4.642 4.340 -0.000 0.000 0.261 102 L C -0.150 176.409 176.870 -0.518 0.000 0.949 102 L CA -0.346 54.295 54.840 -0.333 0.000 0.952 102 L CB 1.692 43.458 42.059 -0.487 0.000 1.337 102 L HN 0.195 nan 8.230 nan 0.000 0.430 103 R N 3.248 123.545 120.500 -0.337 0.000 2.235 103 R HA 0.364 4.704 4.340 -0.000 0.000 0.338 103 R C -0.988 175.140 176.300 -0.286 0.000 1.087 103 R CA -0.515 55.383 56.100 -0.337 0.000 0.948 103 R CB 0.416 30.427 30.300 -0.481 0.000 1.099 103 R HN 0.259 nan 8.270 nan 0.000 0.483 104 F N 2.226 122.163 119.950 -0.020 0.000 2.502 104 F HA 0.108 4.635 4.527 -0.000 0.000 0.371 104 F C 0.780 176.571 175.800 -0.016 0.000 1.083 104 F CA -0.288 57.709 58.000 -0.004 0.000 1.174 104 F CB 0.605 39.602 39.000 -0.005 0.000 1.096 104 F HN 0.084 nan 8.300 nan 0.000 0.545 105 V N 3.895 123.888 119.914 0.132 0.000 2.540 105 V HA 0.963 5.083 4.120 -0.000 0.000 0.302 105 V C -0.229 175.907 176.094 0.072 0.000 1.035 105 V CA 0.169 62.514 62.300 0.075 0.000 0.873 105 V CB 1.115 32.963 31.823 0.041 0.000 0.992 105 V HN 1.067 nan 8.190 nan 0.000 0.428 106 G N 3.635 112.467 108.800 0.053 0.000 2.340 106 G HA2 0.268 4.228 3.960 -0.000 0.000 0.527 106 G HA3 0.268 4.228 3.960 -0.000 0.000 0.527 106 G C -0.442 174.476 174.900 0.031 0.000 1.381 106 G CA -0.216 44.908 45.100 0.041 0.000 1.001 106 G HN 1.681 nan 8.290 nan 0.000 0.626 107 T N 0.305 114.872 114.554 0.022 0.000 3.029 107 T HA 0.676 5.026 4.350 -0.000 0.000 0.346 107 T C -2.201 172.505 174.700 0.011 0.000 1.211 107 T CA -1.463 60.645 62.100 0.013 0.000 1.009 107 T CB 1.277 70.151 68.868 0.009 0.000 1.084 107 T HN 0.415 nan 8.240 nan 0.000 0.536 108 P HA 0.258 nan 4.420 nan 0.000 0.268 108 P C 1.060 178.361 177.300 0.002 0.000 1.208 108 P CA -0.380 62.723 63.100 0.006 0.000 0.777 108 P CB 0.420 32.118 31.700 -0.003 0.000 0.875 109 A N 2.720 125.542 122.820 0.003 0.000 2.024 109 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 109 A C 2.270 179.852 177.584 -0.002 0.000 1.164 109 A CA 2.082 54.120 52.037 0.002 0.000 0.643 109 A CB -1.664 17.338 19.000 0.004 0.000 0.806 109 A HN 0.659 nan 8.150 nan 0.000 0.451 110 G N -0.295 108.501 108.800 -0.006 0.000 2.480 110 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 110 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 110 G C 1.433 176.326 174.900 -0.011 0.000 1.200 110 G CA 1.323 46.416 45.100 -0.011 0.000 0.782 110 G HN 0.372 nan 8.290 nan 0.000 0.554 111 V N 0.719 120.626 119.914 -0.012 0.000 2.867 111 V HA -0.121 3.999 4.120 -0.000 0.000 0.260 111 V C 2.833 178.923 176.094 -0.007 0.000 1.099 111 V CA 1.584 63.877 62.300 -0.011 0.000 1.122 111 V CB -0.514 31.302 31.823 -0.012 0.000 0.708 111 V HN 0.311 nan 8.190 nan 0.000 0.490 112 R N 0.779 121.276 120.500 -0.005 0.000 2.062 112 R HA -0.005 4.335 4.340 -0.000 0.000 0.231 112 R C 2.009 178.307 176.300 -0.003 0.000 1.136 112 R CA 1.481 57.579 56.100 -0.003 0.000 0.948 112 R CB -0.483 29.817 30.300 -0.001 0.000 0.845 112 R HN 0.475 nan 8.270 nan 0.000 0.430 113 A N 0.950 123.768 122.820 -0.003 0.000 2.281 113 A HA 0.261 4.581 4.320 -0.000 0.000 0.231 113 A C 0.428 178.009 177.584 -0.005 0.000 1.317 113 A CA 0.510 52.545 52.037 -0.003 0.000 0.959 113 A CB -0.645 18.353 19.000 -0.003 0.000 0.900 113 A HN 0.472 nan 8.150 nan 0.000 0.497 114 G N -1.281 107.516 108.800 -0.006 0.000 2.547 114 G HA2 0.277 4.237 3.960 -0.000 0.000 0.226 114 G HA3 0.277 4.237 3.960 -0.000 0.000 0.226 114 G C 0.283 175.177 174.900 -0.009 0.000 0.871 114 G CA 0.235 45.331 45.100 -0.007 0.000 1.142 114 G HN 1.552 nan 8.290 nan 0.000 0.362 115 G N -0.937 107.855 108.800 -0.012 0.000 2.870 115 G HA2 0.915 4.875 3.960 -0.000 0.000 0.299 115 G HA3 0.915 4.875 3.960 -0.000 0.000 0.299 115 G C -0.977 173.910 174.900 -0.021 0.000 1.324 115 G CA -0.008 45.082 45.100 -0.016 0.000 0.808 115 G HN 1.336 nan 8.290 nan 0.000 0.535 116 V N 0.430 120.327 119.914 -0.028 0.000 2.604 116 V HA 0.382 4.502 4.120 -0.000 0.000 0.305 116 V C -0.342 175.721 176.094 -0.051 0.000 1.043 116 V CA -0.671 61.608 62.300 -0.036 0.000 0.888 116 V CB 1.746 33.549 31.823 -0.034 0.000 0.995 116 V HN 0.693 nan 8.190 nan 0.000 0.429 117 L N 4.903 126.091 121.223 -0.059 0.000 2.451 117 L HA 0.247 4.587 4.340 -0.000 0.000 0.272 117 L C 0.502 177.302 176.870 -0.117 0.000 1.258 117 L CA 0.818 55.605 54.840 -0.088 0.000 1.132 117 L CB -0.509 41.502 42.059 -0.078 0.000 1.361 117 L HN 0.630 nan 8.230 nan 0.000 0.438 118 Q N 3.688 123.415 119.800 -0.122 0.000 2.340 118 Q HA 0.272 4.612 4.340 -0.000 0.000 0.249 118 Q C -0.414 175.448 176.000 -0.230 0.000 0.957 118 Q CA 0.124 55.845 55.803 -0.136 0.000 0.882 118 Q CB 1.220 29.898 28.738 -0.101 0.000 1.235 118 Q HN 0.777 nan 8.270 nan 0.000 0.439 119 E N 1.988 122.052 120.200 -0.227 0.000 2.551 119 E HA 0.167 4.517 4.350 -0.000 0.000 0.321 119 E C -0.093 176.413 176.600 -0.158 0.000 0.975 119 E CA -0.382 55.806 56.400 -0.353 0.000 0.784 119 E CB 0.344 29.747 29.700 -0.494 0.000 1.493 119 E HN 0.231 nan 8.360 nan 0.000 0.385 120 I N 0.932 121.458 120.570 -0.074 0.000 2.209 120 I HA -0.068 4.102 4.170 -0.000 0.000 0.220 120 I C 0.849 176.977 176.117 0.018 0.000 1.056 120 I CA 0.790 62.084 61.300 -0.011 0.000 1.354 120 I CB -1.421 36.628 38.000 0.082 0.000 1.145 120 I HN 0.606 nan 8.210 nan 0.000 0.396 121 H N 1.847 120.990 119.070 0.122 0.000 3.157 121 H HA 0.195 4.751 4.556 -0.000 0.000 0.260 121 H C 0.771 176.270 175.328 0.284 0.000 1.232 121 H CA 0.113 56.265 56.048 0.174 0.000 1.488 121 H CB -0.127 29.716 29.762 0.134 0.000 1.548 121 H HN 0.108 nan 8.280 nan 0.000 0.487 122 R N 2.063 122.752 120.500 0.315 0.000 2.346 122 R HA 0.027 4.367 4.340 -0.000 0.000 0.199 122 R C -0.423 176.014 176.300 0.227 0.000 1.015 122 R CA 0.408 56.711 56.100 0.338 0.000 1.058 122 R CB -0.193 30.244 30.300 0.228 0.000 0.921 122 R HN 0.723 nan 8.270 nan 0.000 0.475 123 D N -0.500 120.060 120.400 0.267 0.000 2.720 123 D HA 0.173 4.813 4.640 -0.000 0.000 0.239 123 D C -0.717 175.729 176.300 0.244 0.000 1.218 123 D CA -0.819 53.328 54.000 0.244 0.000 0.748 123 D CB 0.565 41.614 40.800 0.414 0.000 1.387 123 D HN 0.037 nan 8.370 nan 0.000 0.438 124 I N -1.705 118.928 120.570 0.105 0.000 2.533 124 I HA 0.556 4.726 4.170 -0.000 0.000 0.290 124 I C -0.956 175.039 176.117 -0.204 0.000 1.056 124 I CA -1.370 59.890 61.300 -0.065 0.000 1.057 124 I CB 2.073 40.031 38.000 -0.070 0.000 1.240 124 I HN 0.482 nan 8.210 nan 0.000 0.423 125 L N 7.312 128.241 121.223 -0.490 0.000 2.380 125 L HA 0.635 4.975 4.340 -0.000 0.000 0.273 125 L C -0.555 176.202 176.870 -0.189 0.000 1.138 125 L CA -0.273 54.297 54.840 -0.451 0.000 0.832 125 L CB 1.083 42.751 42.059 -0.651 0.000 1.124 125 L HN 0.689 nan 8.230 nan 0.000 0.454 126 V N 1.466 121.327 119.914 -0.089 0.000 2.817 126 V HA 0.406 4.526 4.120 -0.000 0.000 0.303 126 V C -0.632 175.455 176.094 -0.011 0.000 1.151 126 V CA -1.299 60.972 62.300 -0.047 0.000 0.929 126 V CB 1.501 33.302 31.823 -0.038 0.000 1.030 126 V HN 0.720 nan 8.190 nan 0.000 0.427 127 K N 2.496 122.892 120.400 -0.007 0.000 2.412 127 K HA 0.681 5.001 4.320 -0.000 0.000 0.281 127 K C -0.777 175.830 176.600 0.012 0.000 1.027 127 K CA 0.459 56.752 56.287 0.011 0.000 0.989 127 K CB 0.961 33.466 32.500 0.008 0.000 0.935 127 K HN 1.353 nan 8.250 nan 0.000 0.475 128 V N 2.643 122.571 119.914 0.023 0.000 3.108 128 V HA 0.288 4.408 4.120 -0.000 0.000 0.287 128 V C -1.110 174.998 176.094 0.023 0.000 1.436 128 V CA -0.655 61.656 62.300 0.018 0.000 1.001 128 V CB 2.100 33.932 31.823 0.016 0.000 1.141 128 V HN 0.901 nan 8.190 nan 0.000 0.443 129 S N 5.087 120.795 115.700 0.014 0.000 2.572 129 S HA 0.392 4.862 4.470 -0.000 0.000 0.279 129 S C -1.648 172.959 174.600 0.011 0.000 1.341 129 S CA -0.316 57.891 58.200 0.011 0.000 1.043 129 S CB 1.438 64.640 63.200 0.004 0.000 0.887 129 S HN 0.741 nan 8.310 nan 0.000 0.516 130 P HA -0.034 nan 4.420 nan 0.000 0.219 130 P C 1.082 178.381 177.300 -0.002 0.000 1.146 130 P CA 0.902 64.003 63.100 0.002 0.000 0.808 130 P CB 0.154 31.845 31.700 -0.016 0.000 0.779 131 R N -0.743 119.753 120.500 -0.006 0.000 2.081 131 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 131 R C 0.723 177.018 176.300 -0.008 0.000 1.131 131 R CA 0.766 56.860 56.100 -0.010 0.000 0.960 131 R CB -1.193 29.099 30.300 -0.012 0.000 0.856 131 R HN 0.237 nan 8.270 nan 0.000 0.436 132 N N 1.503 120.200 118.700 -0.005 0.000 2.416 132 N HA 0.031 4.771 4.740 -0.000 0.000 0.265 132 N C -0.433 175.080 175.510 0.005 0.000 1.195 132 N CA 0.517 53.562 53.050 -0.007 0.000 0.943 132 N CB 0.662 39.144 38.487 -0.010 0.000 1.115 132 N HN 0.186 nan 8.380 nan 0.000 0.481 133 I N 2.902 123.475 120.570 0.006 0.000 2.954 133 I HA 0.215 4.385 4.170 -0.000 0.000 0.312 133 I C -2.179 173.957 176.117 0.033 0.000 1.391 133 I CA -1.548 59.773 61.300 0.034 0.000 0.906 133 I CB 0.638 38.665 38.000 0.045 0.000 2.079 133 I HN 0.038 nan 8.210 nan 0.000 0.618 134 P HA 0.067 nan 4.420 nan 0.000 0.264 134 P C 0.795 178.099 177.300 0.007 0.000 1.236 134 P CA 0.143 63.213 63.100 -0.051 0.000 0.811 134 P CB 0.505 32.162 31.700 -0.073 0.000 0.840 135 E N 2.249 122.461 120.200 0.021 0.000 2.233 135 E HA -0.154 4.196 4.350 -0.000 0.000 0.199 135 E C 0.496 177.305 176.600 0.349 0.000 1.004 135 E CA 1.242 57.781 56.400 0.232 0.000 0.819 135 E CB -0.203 29.642 29.700 0.242 0.000 0.738 135 E HN 0.603 nan 8.360 nan 0.000 0.478 136 F N -2.961 116.994 119.950 0.009 0.000 3.332 136 F HA 0.461 4.988 4.527 -0.000 0.000 0.327 136 F C -1.813 173.949 175.800 -0.063 0.000 1.128 136 F CA -1.405 56.564 58.000 -0.052 0.000 0.854 136 F CB 0.836 39.793 39.000 -0.073 0.000 1.500 136 F HN -0.360 nan 8.300 nan 0.000 0.485 137 I N 1.099 121.750 120.570 0.135 0.000 2.569 137 I HA 0.307 4.477 4.170 -0.000 0.000 0.290 137 I C -0.813 175.374 176.117 0.117 0.000 1.088 137 I CA -0.604 60.694 61.300 -0.005 0.000 1.047 137 I CB 2.011 39.984 38.000 -0.046 0.000 1.237 137 I HN 0.538 nan 8.210 nan 0.000 0.421 138 E N 4.275 124.520 120.200 0.075 0.000 2.376 138 E HA 0.326 4.676 4.350 -0.000 0.000 0.266 138 E C -0.988 175.622 176.600 0.015 0.000 1.009 138 E CA -0.141 56.320 56.400 0.102 0.000 0.902 138 E CB 1.135 30.884 29.700 0.083 0.000 0.972 138 E HN 0.275 nan 8.360 nan 0.000 0.439 139 V N 3.721 123.632 119.914 -0.005 0.000 2.378 139 V HA 0.025 4.145 4.120 -0.000 0.000 0.288 139 V C 0.077 176.215 176.094 0.074 0.000 1.016 139 V CA -0.823 61.484 62.300 0.012 0.000 0.840 139 V CB 1.352 33.151 31.823 -0.040 0.000 0.994 139 V HN 0.683 nan 8.190 nan 0.000 0.431 140 D N 3.076 123.516 120.400 0.068 0.000 2.494 140 D HA -0.049 4.591 4.640 -0.000 0.000 0.249 140 D C 0.545 176.889 176.300 0.073 0.000 1.223 140 D CA -0.142 53.896 54.000 0.063 0.000 0.865 140 D CB 0.372 41.200 40.800 0.046 0.000 0.974 140 D HN 0.292 nan 8.370 nan 0.000 0.491 141 V N 0.298 120.276 119.914 0.106 0.000 2.434 141 V HA 0.149 4.269 4.120 -0.000 0.000 0.281 141 V C 0.337 176.468 176.094 0.063 0.000 1.005 141 V CA 0.809 63.165 62.300 0.095 0.000 1.089 141 V CB 0.350 32.254 31.823 0.135 0.000 0.978 141 V HN 0.390 nan 8.190 nan 0.000 0.474 142 S N 3.947 119.672 115.700 0.042 0.000 2.707 142 S HA 0.157 4.627 4.470 -0.000 0.000 0.224 142 S C 1.434 176.047 174.600 0.022 0.000 0.931 142 S CA 0.271 58.489 58.200 0.030 0.000 1.243 142 S CB -0.115 63.103 63.200 0.031 0.000 0.949 142 S HN 0.857 nan 8.310 nan 0.000 0.384 143 G N 2.092 110.906 108.800 0.024 0.000 2.848 143 G HA2 0.180 4.140 3.960 -0.000 0.000 0.208 143 G HA3 0.180 4.140 3.960 -0.000 0.000 0.208 143 G C 0.272 175.182 174.900 0.017 0.000 1.152 143 G CA 0.230 45.342 45.100 0.020 0.000 0.789 143 G HN 0.277 nan 8.290 nan 0.000 0.531 144 L N 1.410 122.642 121.223 0.016 0.000 2.433 144 L HA 0.334 4.674 4.340 -0.000 0.000 0.275 144 L C 0.295 177.166 176.870 0.001 0.000 1.128 144 L CA -0.013 54.831 54.840 0.007 0.000 0.875 144 L CB 0.562 42.621 42.059 0.000 0.000 1.171 144 L HN 0.163 nan 8.230 nan 0.000 0.463 145 E N 3.531 123.733 120.200 0.002 0.000 2.239 145 E HA 0.410 4.760 4.350 -0.000 0.000 0.261 145 E C -0.090 176.507 176.600 -0.005 0.000 1.016 145 E CA -0.768 55.632 56.400 -0.000 0.000 0.882 145 E CB 1.154 30.856 29.700 0.004 0.000 1.190 145 E HN 0.401 nan 8.360 nan 0.000 0.415 146 I N -0.070 120.496 120.570 -0.006 0.000 2.752 146 I HA 0.302 4.472 4.170 -0.000 0.000 0.289 146 I C 0.984 177.098 176.117 -0.005 0.000 1.197 146 I CA 0.703 61.998 61.300 -0.009 0.000 1.432 146 I CB -0.190 37.806 38.000 -0.007 0.000 1.359 146 I HN 0.694 nan 8.210 nan 0.000 0.571 147 G N 3.428 112.223 108.800 -0.007 0.000 2.199 147 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 147 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 147 G C -0.224 174.677 174.900 0.002 0.000 0.982 147 G CA 0.321 45.420 45.100 -0.002 0.000 0.632 147 G HN 0.780 nan 8.290 nan 0.000 0.529 148 D N 0.146 120.544 120.400 -0.003 0.000 2.437 148 D HA 0.810 5.450 4.640 -0.000 0.000 0.259 148 D C 0.384 176.669 176.300 -0.024 0.000 1.118 148 D CA 0.187 54.188 54.000 0.002 0.000 1.017 148 D CB 1.461 42.266 40.800 0.008 0.000 1.120 148 D HN 0.203 nan 8.370 nan 0.000 0.541 149 S N -0.613 115.065 115.700 -0.036 0.000 2.625 149 S HA 0.584 5.054 4.470 -0.000 0.000 0.271 149 S C -1.471 173.020 174.600 -0.182 0.000 1.161 149 S CA -0.783 57.339 58.200 -0.130 0.000 0.820 149 S CB 1.321 64.402 63.200 -0.199 0.000 1.137 149 S HN 0.390 nan 8.310 nan 0.000 0.470 150 L N 1.818 122.883 121.223 -0.263 0.000 2.385 150 L HA 0.674 5.014 4.340 -0.000 0.000 0.273 150 L C -1.421 175.280 176.870 -0.280 0.000 0.990 150 L CA -0.413 54.327 54.840 -0.166 0.000 0.821 150 L CB 1.345 43.396 42.059 -0.013 0.000 1.279 150 L HN 0.827 nan 8.230 nan 0.000 0.412 151 H N 2.248 121.337 119.070 0.033 0.000 2.649 151 H HA 0.529 5.085 4.556 -0.000 0.000 0.337 151 H C 0.676 176.005 175.328 0.001 0.000 1.282 151 H CA -0.022 56.036 56.048 0.017 0.000 1.333 151 H CB 1.529 31.296 29.762 0.008 0.000 1.787 151 H HN 0.672 nan 8.280 nan 0.000 0.632 152 A N 0.222 123.109 122.820 0.112 0.000 1.968 152 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 152 A C 1.961 179.562 177.584 0.029 0.000 1.169 152 A CA 1.513 53.563 52.037 0.021 0.000 0.638 152 A CB -1.017 17.960 19.000 -0.038 0.000 0.812 152 A HN 0.676 nan 8.150 nan 0.000 0.446 153 S N -0.437 115.291 115.700 0.047 0.000 2.595 153 S HA -0.043 4.427 4.470 -0.000 0.000 0.235 153 S C 0.089 174.707 174.600 0.030 0.000 0.974 153 S CA 1.048 59.260 58.200 0.020 0.000 0.942 153 S CB -0.209 62.988 63.200 -0.005 0.000 0.766 153 S HN 0.477 nan 8.310 nan 0.000 0.536 154 D N 0.707 121.140 120.400 0.056 0.000 2.535 154 D HA 0.351 4.991 4.640 -0.000 0.000 0.229 154 D C -0.161 176.163 176.300 0.040 0.000 1.238 154 D CA -0.192 53.841 54.000 0.054 0.000 0.824 154 D CB 0.254 41.108 40.800 0.090 0.000 1.045 154 D HN 0.381 nan 8.370 nan 0.000 0.500 155 L N 0.844 122.082 121.223 0.025 0.000 2.395 155 L HA 0.255 4.595 4.340 -0.000 0.000 0.269 155 L C 0.863 177.734 176.870 0.002 0.000 1.133 155 L CA -0.455 54.392 54.840 0.012 0.000 0.812 155 L CB 1.070 43.127 42.059 -0.004 0.000 1.125 155 L HN -0.249 nan 8.230 nan 0.000 0.452 156 K N 3.418 123.817 120.400 -0.002 0.000 2.250 156 K HA 0.334 4.654 4.320 -0.000 0.000 0.285 156 K C -1.216 175.370 176.600 -0.023 0.000 1.097 156 K CA -0.656 55.625 56.287 -0.010 0.000 0.913 156 K CB 0.285 32.781 32.500 -0.007 0.000 1.179 156 K HN 0.335 nan 8.250 nan 0.000 0.462 157 L N 6.842 128.051 121.223 -0.023 0.000 2.290 157 L HA 0.348 4.688 4.340 -0.000 0.000 0.284 157 L C -1.681 175.168 176.870 -0.035 0.000 1.078 157 L CA -1.623 53.199 54.840 -0.030 0.000 0.815 157 L CB 0.426 42.470 42.059 -0.025 0.000 1.162 157 L HN 0.638 nan 8.230 nan 0.000 0.435 158 P HA 0.246 nan 4.420 nan 0.000 0.272 158 P C -2.606 174.670 177.300 -0.039 0.000 1.240 158 P CA -1.243 61.827 63.100 -0.051 0.000 0.791 158 P CB -0.355 31.303 31.700 -0.070 0.000 0.978 159 P HA 0.136 nan 4.420 nan 0.000 0.269 159 P C 0.846 178.131 177.300 -0.025 0.000 1.209 159 P CA 0.878 63.962 63.100 -0.028 0.000 0.776 159 P CB -0.031 31.652 31.700 -0.028 0.000 0.876 160 G N 0.284 109.073 108.800 -0.019 0.000 2.160 160 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.251 160 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.251 160 G C -0.117 174.775 174.900 -0.013 0.000 1.008 160 G CA 0.035 45.126 45.100 -0.015 0.000 0.724 160 G HN 0.530 nan 8.290 nan 0.000 0.514 161 V N -0.222 119.683 119.914 -0.016 0.000 3.007 161 V HA 0.807 4.927 4.120 -0.000 0.000 0.311 161 V C -0.152 175.932 176.094 -0.017 0.000 1.120 161 V CA -0.319 61.971 62.300 -0.016 0.000 0.980 161 V CB 2.167 33.977 31.823 -0.021 0.000 1.033 161 V HN 0.698 nan 8.190 nan 0.000 0.429 162 E N 2.899 123.089 120.200 -0.016 0.000 2.367 162 E HA 0.654 5.004 4.350 -0.000 0.000 0.273 162 E C -0.932 175.652 176.600 -0.027 0.000 0.903 162 E CA -1.099 55.289 56.400 -0.019 0.000 0.764 162 E CB 2.213 31.905 29.700 -0.014 0.000 1.252 162 E HN 0.675 nan 8.360 nan 0.000 0.446 163 L N 0.136 121.340 121.223 -0.032 0.000 2.407 163 L HA 0.609 4.949 4.340 -0.000 0.000 0.282 163 L C 0.231 177.074 176.870 -0.046 0.000 1.110 163 L CA -0.654 54.158 54.840 -0.046 0.000 0.863 163 L CB 0.522 42.551 42.059 -0.049 0.000 1.207 163 L HN 0.701 nan 8.230 nan 0.000 0.454 164 A N 5.118 127.905 122.820 -0.054 0.000 3.019 164 A HA 0.517 4.837 4.320 -0.000 0.000 0.262 164 A C 0.545 178.091 177.584 -0.064 0.000 1.509 164 A CA 0.241 52.250 52.037 -0.048 0.000 1.159 164 A CB -0.743 18.234 19.000 -0.039 0.000 1.042 164 A HN 0.847 nan 8.150 nan 0.000 0.641 165 V N -3.245 116.629 119.914 -0.065 0.000 3.149 165 V HA 0.794 4.914 4.120 -0.000 0.000 0.310 165 V C 0.058 176.125 176.094 -0.045 0.000 1.353 165 V CA -0.251 62.008 62.300 -0.069 0.000 1.040 165 V CB 1.074 32.828 31.823 -0.116 0.000 1.136 165 V HN 0.549 nan 8.190 nan 0.000 0.477 166 S N 1.078 116.753 115.700 -0.042 0.000 2.513 166 S HA 0.534 5.004 4.470 -0.000 0.000 0.276 166 S C -2.151 172.432 174.600 -0.028 0.000 1.254 166 S CA -1.138 57.048 58.200 -0.024 0.000 1.053 166 S CB 0.805 64.001 63.200 -0.007 0.000 0.958 166 S HN 0.861 nan 8.310 nan 0.000 0.491 167 P HA 0.240 nan 4.420 nan 0.000 0.238 167 P C -0.110 177.181 177.300 -0.015 0.000 1.714 167 P CA 0.448 63.536 63.100 -0.019 0.000 0.908 167 P CB -0.079 31.610 31.700 -0.019 0.000 1.893 168 E N -0.934 119.265 120.200 -0.001 0.000 2.371 168 E HA 0.020 4.370 4.350 -0.000 0.000 0.174 168 E C 0.097 176.749 176.600 0.087 0.000 0.913 168 E CA 0.002 56.407 56.400 0.009 0.000 1.371 168 E CB -0.423 29.265 29.700 -0.020 0.000 1.791 168 E HN 0.007 nan 8.360 nan 0.000 0.765 169 E N 1.136 121.363 120.200 0.045 0.000 2.437 169 E HA 0.129 4.479 4.350 -0.000 0.000 0.263 169 E C -0.073 176.573 176.600 0.077 0.000 1.030 169 E CA 0.672 57.095 56.400 0.038 0.000 0.934 169 E CB 0.621 30.262 29.700 -0.099 0.000 0.943 169 E HN 0.242 nan 8.360 nan 0.000 0.444 170 T N 1.434 116.049 114.554 0.100 0.000 2.849 170 T HA 0.295 4.645 4.350 -0.000 0.000 0.284 170 T C 0.963 175.712 174.700 0.082 0.000 1.004 170 T CA -0.656 61.462 62.100 0.030 0.000 1.021 170 T CB 0.669 69.543 68.868 0.010 0.000 1.013 170 T HN 0.401 nan 8.240 nan 0.000 0.527 171 I N -0.164 120.433 120.570 0.046 0.000 4.228 171 I HA 0.497 4.667 4.170 -0.000 0.000 0.298 171 I C 0.994 177.180 176.117 0.115 0.000 1.206 171 I CA 0.124 61.520 61.300 0.160 0.000 1.322 171 I CB -0.447 37.650 38.000 0.161 0.000 1.411 171 I HN 0.943 nan 8.210 nan 0.000 0.454 172 A N 0.312 123.120 122.820 -0.019 0.000 2.540 172 A HA 0.891 5.211 4.320 -0.000 0.000 0.291 172 A C -1.524 175.988 177.584 -0.120 0.000 1.083 172 A CA 0.248 52.209 52.037 -0.127 0.000 0.650 172 A CB 1.245 20.082 19.000 -0.272 0.000 1.292 172 A HN 0.270 nan 8.150 nan 0.000 0.435 173 A N -1.257 121.487 122.820 -0.126 0.000 2.524 173 A HA 0.790 5.110 4.320 -0.000 0.000 0.303 173 A C -1.816 175.719 177.584 -0.082 0.000 1.195 173 A CA -0.030 51.951 52.037 -0.092 0.000 0.651 173 A CB 0.697 19.652 19.000 -0.074 0.000 1.323 173 A HN 1.843 nan 8.150 nan 0.000 0.479 174 V N 1.374 121.253 119.914 -0.057 0.000 2.445 174 V HA 0.500 4.620 4.120 -0.000 0.000 0.283 174 V C -0.176 175.897 176.094 -0.034 0.000 1.014 174 V CA -0.355 61.917 62.300 -0.047 0.000 0.852 174 V CB 0.793 32.595 31.823 -0.035 0.000 1.021 174 V HN 1.288 nan 8.190 nan 0.000 0.435 175 V N 3.525 123.418 119.914 -0.035 0.000 2.973 175 V HA 0.773 4.893 4.120 -0.000 0.000 0.314 175 V C -2.417 173.665 176.094 -0.022 0.000 1.066 175 V CA -2.420 59.865 62.300 -0.026 0.000 1.021 175 V CB 1.438 33.245 31.823 -0.026 0.000 1.076 175 V HN 0.590 nan 8.190 nan 0.000 0.462 176 P HA 0.388 nan 4.420 nan 0.000 0.274 176 P C -2.314 174.978 177.300 -0.013 0.000 1.256 176 P CA -1.174 61.918 63.100 -0.013 0.000 0.795 176 P CB -0.231 31.463 31.700 -0.009 0.000 1.038 177 P HA 0.014 nan 4.420 nan 0.000 0.335 177 P C -0.117 177.177 177.300 -0.009 0.000 1.416 177 P CA 0.568 63.662 63.100 -0.011 0.000 0.828 177 P CB 0.229 31.924 31.700 -0.009 0.000 1.966 178 E N -3.481 116.715 120.200 -0.008 0.000 2.621 178 E HA 0.084 4.434 4.350 -0.000 0.000 0.091 178 E C -0.209 176.387 176.600 -0.005 0.000 0.774 178 E CA -0.244 56.153 56.400 -0.006 0.000 1.489 178 E CB -1.194 28.502 29.700 -0.007 0.000 0.930 178 E HN 0.069 nan 8.360 nan 0.000 0.393 179 D N 1.350 121.747 120.400 -0.005 0.000 2.018 179 D HA -0.008 4.632 4.640 -0.000 0.000 0.296 179 D C 1.989 178.287 176.300 -0.003 0.000 1.100 179 D CA 1.652 55.649 54.000 -0.004 0.000 0.986 179 D CB 0.437 41.234 40.800 -0.004 0.000 1.127 179 D HN 0.023 nan 8.370 nan 0.000 0.421 180 V N -0.645 119.267 119.914 -0.003 0.000 2.324 180 V HA -0.166 3.954 4.120 -0.000 0.000 0.250 180 V C 1.986 178.079 176.094 -0.002 0.000 1.060 180 V CA 1.893 64.191 62.300 -0.002 0.000 1.042 180 V CB -0.808 31.014 31.823 -0.002 0.000 0.650 180 V HN 0.321 nan 8.190 nan 0.000 0.450 181 E N 0.892 121.090 120.200 -0.002 0.000 2.118 181 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 181 E C 2.252 178.851 176.600 -0.002 0.000 0.992 181 E CA 1.945 58.344 56.400 -0.002 0.000 0.804 181 E CB -0.234 29.465 29.700 -0.002 0.000 0.741 181 E HN 0.733 nan 8.360 nan 0.000 0.458 182 K N 0.205 120.603 120.400 -0.003 0.000 2.137 182 K HA 0.048 4.368 4.320 -0.000 0.000 0.202 182 K C 2.439 179.037 176.600 -0.002 0.000 1.052 182 K CA 0.338 56.624 56.287 -0.002 0.000 0.961 182 K CB -0.028 32.470 32.500 -0.003 0.000 0.741 182 K HN 0.058 nan 8.250 nan 0.000 0.452 183 L N 0.794 122.015 121.223 -0.002 0.000 1.994 183 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 183 L C 2.652 179.520 176.870 -0.002 0.000 1.071 183 L CA 1.399 56.237 54.840 -0.002 0.000 0.745 183 L CB -0.654 41.403 42.059 -0.002 0.000 0.892 183 L HN 0.209 nan 8.230 nan 0.000 0.431 184 A N -0.054 122.765 122.820 -0.002 0.000 1.877 184 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 184 A C 2.173 179.756 177.584 -0.001 0.000 1.186 184 A CA 1.937 53.973 52.037 -0.001 0.000 0.620 184 A CB -0.501 18.499 19.000 -0.001 0.000 0.822 184 A HN 0.425 nan 8.150 nan 0.000 0.443 185 E N 0.357 120.557 120.200 -0.001 0.000 2.047 185 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 185 E C 1.833 178.432 176.600 -0.001 0.000 0.987 185 E CA 1.889 58.289 56.400 -0.001 0.000 0.799 185 E CB -0.343 29.356 29.700 -0.001 0.000 0.752 185 E HN 0.700 nan 8.360 nan 0.000 0.449 186 E N -0.125 120.074 120.200 -0.001 0.000 2.106 186 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 186 E C 2.030 178.630 176.600 -0.001 0.000 0.984 186 E CA 0.906 57.305 56.400 -0.001 0.000 0.806 186 E CB -0.223 29.476 29.700 -0.002 0.000 0.750 186 E HN 0.399 nan 8.360 nan 0.000 0.458 187 A N 1.097 123.916 122.820 -0.001 0.000 2.019 187 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 187 A C 2.232 179.815 177.584 -0.001 0.000 1.164 187 A CA 1.746 53.783 52.037 -0.001 0.000 0.644 187 A CB -0.335 18.664 19.000 -0.001 0.000 0.805 187 A HN 0.295 nan 8.150 nan 0.000 0.449 188 A N -0.951 121.869 122.820 -0.001 0.000 1.942 188 A HA 0.520 4.840 4.320 -0.000 0.000 0.209 188 A C 2.232 179.816 177.584 -0.001 0.000 1.214 188 A CA 1.069 53.106 52.037 -0.001 0.000 0.686 188 A CB -0.659 18.340 19.000 -0.001 0.000 0.871 188 A HN 0.968 nan 8.150 nan 0.000 0.460 189 A N -0.105 122.715 122.820 -0.001 0.000 2.239 189 A HA 0.163 4.483 4.320 -0.000 0.000 0.209 189 A C 0.793 178.377 177.584 -0.000 0.000 1.171 189 A CA 0.455 52.492 52.037 -0.000 0.000 0.768 189 A CB -0.225 18.774 19.000 -0.000 0.000 0.790 189 A HN 0.627 nan 8.150 nan 0.000 0.478 190 E N 0.000 120.200 120.200 -0.000 0.000 2.725 190 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 190 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 190 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 190 E HN 0.000 nan 8.360 nan 0.000 0.440