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 2abq_1_A DATA FIRST_RESID 2 DATA SEQUENCE IYTVTLNPSI DYIVQVENFQ QGVVNRSERD RKQPGGKGIN VSRVLKRLGH DATA SEQUENCE ETKALGFLGG FTGAYVRNAL EKEEIGLSFI EVEGDTRINV KIKGKQETEL DATA SEQUENCE NGTAPLIKKE HVQALLEQLT ELEKGDVLVL AGSVPQAXPQ TIYRSXTQIA DATA SEQUENCE KERGAFVAVD TSGEALHEVL AAKPSFIKPN HHELSELVSK PIASIEDAIP DATA SEQUENCE HVQRLIGEGI ESILVSFAGD GALFASAEGX FHVNVPSGEV RNSVGAGDSV DATA SEQUENCE VAGFLAALQE GKSLEDAVPF AVAAGSATAF SDGFCTREEV ERLQQQLQRT DATA SEQUENCE IKKEG 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.081 176.117 -0.060 0.000 1.063 2 I CA 0.000 61.307 61.300 0.012 0.000 1.566 2 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 3 Y N 3.494 123.783 120.300 -0.018 0.000 2.377 3 Y HA 0.672 4.931 4.550 -0.486 0.000 0.339 3 Y C 0.603 176.479 175.900 -0.040 0.000 1.011 3 Y CA -0.786 57.288 58.100 -0.043 0.000 1.093 3 Y CB 2.204 40.637 38.460 -0.046 0.000 1.201 3 Y HN 0.486 nan 8.280 nan 0.000 0.455 4 T N -0.422 114.176 114.554 0.072 0.000 2.885 4 T HA 0.802 4.861 4.350 -0.485 0.000 0.285 4 T C -1.117 173.584 174.700 0.001 0.000 1.019 4 T CA -0.815 61.305 62.100 0.033 0.000 1.010 4 T CB 1.370 70.246 68.868 0.014 0.000 1.022 4 T HN 0.321 nan 8.240 nan 0.000 0.466 5 V N 2.612 122.530 119.914 0.007 0.000 2.487 5 V HA 0.591 4.420 4.120 -0.485 0.000 0.298 5 V C -0.129 175.990 176.094 0.043 0.000 1.028 5 V CA -0.666 61.631 62.300 -0.005 0.000 0.860 5 V CB 1.913 33.744 31.823 0.013 0.000 0.991 5 V HN 1.153 nan 8.190 nan 0.000 0.427 6 T N 6.064 120.653 114.554 0.058 0.000 2.991 6 T HA 0.396 4.455 4.350 -0.485 0.000 0.347 6 T C 1.012 175.774 174.700 0.104 0.000 1.122 6 T CA -0.339 61.833 62.100 0.120 0.000 1.062 6 T CB 0.917 69.892 68.868 0.179 0.000 1.043 6 T HN 0.415 nan 8.240 nan 0.000 0.491 7 L N 1.738 123.038 121.223 0.128 0.000 2.291 7 L HA 0.130 4.179 4.340 -0.485 0.000 0.214 7 L C 1.242 178.265 176.870 0.255 0.000 1.120 7 L CA 0.800 55.744 54.840 0.174 0.000 0.799 7 L CB 0.019 42.201 42.059 0.205 0.000 0.925 7 L HN 0.426 nan 8.230 nan 0.000 0.446 8 N N -0.684 118.120 118.700 0.175 0.000 2.711 8 N HA 0.238 4.687 4.740 -0.485 0.000 0.263 8 N C -2.553 173.013 175.510 0.094 0.000 1.667 8 N CA -1.534 51.599 53.050 0.138 0.000 0.785 8 N CB 0.750 39.301 38.487 0.107 0.000 1.231 8 N HN -0.145 nan 8.380 nan 0.000 0.503 9 P HA 0.220 nan 4.420 nan 0.000 0.281 9 P C -0.359 176.947 177.300 0.011 0.000 1.274 9 P CA 0.020 63.142 63.100 0.038 0.000 0.794 9 P CB 0.566 32.250 31.700 -0.027 0.000 1.201 10 S N -2.579 113.119 115.700 -0.002 0.000 2.663 10 S HA 0.444 4.623 4.470 -0.485 0.000 0.264 10 S C -1.505 173.103 174.600 0.014 0.000 1.112 10 S CA -0.879 57.316 58.200 -0.008 0.000 0.823 10 S CB 0.104 63.310 63.200 0.011 0.000 1.111 10 S HN 0.199 nan 8.310 nan 0.000 0.476 11 I N 1.825 122.391 120.570 -0.007 0.000 2.330 11 I HA 0.347 4.226 4.170 -0.485 0.000 0.289 11 I C -1.012 175.126 176.117 0.035 0.000 1.001 11 I CA -0.530 60.778 61.300 0.012 0.000 1.193 11 I CB 1.288 39.202 38.000 -0.143 0.000 1.345 11 I HN 0.556 nan 8.210 nan 0.000 0.461 12 D N 6.202 126.654 120.400 0.086 0.000 2.316 12 D HA 0.058 4.408 4.640 -0.485 0.000 0.245 12 D C -0.556 175.830 176.300 0.144 0.000 1.171 12 D CA 0.034 54.091 54.000 0.096 0.000 0.856 12 D CB 0.980 41.837 40.800 0.095 0.000 1.090 12 D HN 0.274 nan 8.370 nan 0.000 0.476 13 Y N 4.696 124.980 120.300 -0.027 0.000 2.676 13 Y HA 0.191 4.736 4.550 -0.009 0.000 0.338 13 Y C -0.488 175.393 175.900 -0.032 0.000 1.057 13 Y CA -1.161 56.917 58.100 -0.036 0.000 1.314 13 Y CB -0.088 38.344 38.460 -0.046 0.000 1.164 13 Y HN 0.206 nan 8.280 nan 0.000 0.509 14 I N 7.047 127.548 120.570 -0.115 0.000 2.396 14 I HA 0.231 4.110 4.170 -0.485 0.000 0.289 14 I C -0.255 175.651 176.117 -0.351 0.000 1.056 14 I CA -0.534 60.653 61.300 -0.189 0.000 1.365 14 I CB 0.723 38.674 38.000 -0.082 0.000 1.407 14 I HN 0.321 nan 8.210 nan 0.000 0.509 15 V N 7.271 126.975 119.914 -0.350 0.000 2.612 15 V HA 0.358 4.187 4.120 -0.485 0.000 0.301 15 V C -0.601 175.369 176.094 -0.207 0.000 1.059 15 V CA -0.457 61.639 62.300 -0.339 0.000 0.886 15 V CB 2.192 33.727 31.823 -0.481 0.000 1.007 15 V HN 0.889 nan 8.190 nan 0.000 0.426 16 Q N 4.780 124.497 119.800 -0.137 0.000 2.314 16 Q HA 0.731 4.780 4.340 -0.485 0.000 0.259 16 Q C -1.036 174.935 176.000 -0.048 0.000 0.951 16 Q CA -0.430 55.323 55.803 -0.085 0.000 0.909 16 Q CB 1.806 30.509 28.738 -0.058 0.000 1.236 16 Q HN 1.025 nan 8.270 nan 0.000 0.444 17 V N 1.371 121.275 119.914 -0.017 0.000 2.568 17 V HA 0.388 4.217 4.120 -0.485 0.000 0.276 17 V C -0.720 175.417 176.094 0.073 0.000 1.002 17 V CA -0.894 61.431 62.300 0.042 0.000 0.879 17 V CB 1.391 33.274 31.823 0.100 0.000 1.040 17 V HN 0.904 nan 8.190 nan 0.000 0.457 18 E N 4.723 124.951 120.200 0.046 0.000 1.842 18 E HA 0.311 4.370 4.350 -0.485 0.000 0.278 18 E C 0.785 177.415 176.600 0.051 0.000 1.171 18 E CA 0.729 57.157 56.400 0.046 0.000 1.127 18 E CB -0.107 29.608 29.700 0.026 0.000 1.100 18 E HN 0.885 nan 8.360 nan 0.000 0.456 19 N N 3.800 122.546 118.700 0.078 0.000 2.201 19 N HA -0.141 4.308 4.740 -0.485 0.000 0.281 19 N C -0.779 174.765 175.510 0.056 0.000 1.407 19 N CA -0.325 52.755 53.050 0.050 0.000 1.712 19 N CB -0.805 37.701 38.487 0.032 0.000 1.569 19 N HN 0.320 nan 8.380 nan 0.000 0.881 20 F N 3.644 123.589 119.950 -0.009 0.000 2.514 20 F HA 0.330 4.568 4.527 -0.481 0.000 0.399 20 F C 0.469 176.266 175.800 -0.005 0.000 1.011 20 F CA 1.649 59.645 58.000 -0.008 0.000 1.109 20 F CB -0.068 38.925 39.000 -0.012 0.000 0.980 20 F HN 0.319 nan 8.300 nan 0.000 0.538 21 Q N 4.019 123.405 119.800 -0.691 0.000 2.397 21 Q HA 0.685 4.734 4.340 -0.485 0.000 0.275 21 Q C -0.095 175.523 176.000 -0.637 0.000 1.090 21 Q CA -0.450 55.059 55.803 -0.490 0.000 0.809 21 Q CB 0.777 29.376 28.738 -0.232 0.000 1.362 21 Q HN 1.135 nan 8.270 nan 0.000 0.431 22 Q N -0.031 119.537 119.800 -0.387 0.000 3.244 22 Q HA 0.458 4.507 4.340 -0.485 0.000 0.189 22 Q C 1.590 177.468 176.000 -0.203 0.000 1.197 22 Q CA 0.473 56.119 55.803 -0.261 0.000 1.312 22 Q CB -1.008 27.661 28.738 -0.115 0.000 1.394 22 Q HN 2.599 nan 8.270 nan 0.000 0.724 23 G N -1.426 107.307 108.800 -0.113 0.000 1.980 23 G HA2 0.376 4.045 3.960 -0.485 0.000 0.241 23 G HA3 0.376 4.045 3.960 -0.485 0.000 0.241 23 G C 0.282 175.130 174.900 -0.087 0.000 0.728 23 G CA 1.383 46.437 45.100 -0.078 0.000 0.968 23 G HN 2.082 nan 8.290 nan 0.000 0.377 24 V N -0.033 119.816 119.914 -0.108 0.000 3.236 24 V HA 0.534 4.363 4.120 -0.485 0.000 0.287 24 V C 0.089 176.137 176.094 -0.077 0.000 1.491 24 V CA -0.832 61.413 62.300 -0.091 0.000 1.037 24 V CB 1.745 33.500 31.823 -0.113 0.000 1.160 24 V HN 0.439 nan 8.190 nan 0.000 0.453 25 V N 4.953 124.842 119.914 -0.042 0.000 2.302 25 V HA 0.179 4.008 4.120 -0.485 0.000 0.244 25 V C 0.624 176.715 176.094 -0.005 0.000 1.160 25 V CA -0.499 61.794 62.300 -0.013 0.000 1.127 25 V CB -0.790 31.032 31.823 -0.002 0.000 1.253 25 V HN 0.815 nan 8.190 nan 0.000 0.496 26 N N 4.168 122.873 118.700 0.008 0.000 2.520 26 N HA 0.521 4.970 4.740 -0.485 0.000 0.273 26 N C 0.360 175.916 175.510 0.077 0.000 1.155 26 N CA -0.198 52.880 53.050 0.047 0.000 0.967 26 N CB 1.177 39.738 38.487 0.124 0.000 1.092 26 N HN 0.704 nan 8.380 nan 0.000 0.457 27 R N 0.459 120.997 120.500 0.064 0.000 2.758 27 R HA 0.534 4.583 4.340 -0.485 0.000 0.265 27 R C -0.139 176.198 176.300 0.061 0.000 1.016 27 R CA -0.796 55.338 56.100 0.057 0.000 1.040 27 R CB 1.145 31.468 30.300 0.038 0.000 1.152 27 R HN 0.602 nan 8.270 nan 0.000 0.503 28 S N -1.014 114.715 115.700 0.048 0.000 2.537 28 S HA 0.301 4.480 4.470 -0.485 0.000 0.301 28 S C 0.575 175.185 174.600 0.017 0.000 1.092 28 S CA 0.085 58.300 58.200 0.025 0.000 1.048 28 S CB 1.168 64.372 63.200 0.006 0.000 1.053 28 S HN 0.790 nan 8.310 nan 0.000 0.501 29 E N 3.163 123.365 120.200 0.004 0.000 2.330 29 E HA 0.222 4.281 4.350 -0.485 0.000 0.200 29 E C 0.526 177.124 176.600 -0.003 0.000 0.922 29 E CA -0.234 56.169 56.400 0.005 0.000 0.935 29 E CB 0.460 30.164 29.700 0.006 0.000 0.917 29 E HN 0.474 nan 8.360 nan 0.000 0.491 30 R N 1.183 121.670 120.500 -0.021 0.000 2.500 30 R HA 0.227 4.276 4.340 -0.485 0.000 0.299 30 R C -1.830 174.434 176.300 -0.060 0.000 1.038 30 R CA -0.421 55.663 56.100 -0.027 0.000 0.903 30 R CB 1.296 31.580 30.300 -0.028 0.000 1.177 30 R HN -0.083 nan 8.270 nan 0.000 0.455 31 D N 2.657 123.035 120.400 -0.037 0.000 2.362 31 D HA 0.431 4.780 4.640 -0.485 0.000 0.247 31 D C -0.870 175.432 176.300 0.003 0.000 1.050 31 D CA -0.297 53.667 54.000 -0.060 0.000 0.839 31 D CB 1.820 42.638 40.800 0.029 0.000 1.283 31 D HN 0.334 nan 8.370 nan 0.000 0.477 32 R N 1.489 121.980 120.500 -0.014 0.000 2.643 32 R HA 0.405 4.454 4.340 -0.485 0.000 0.269 32 R C -1.433 174.948 176.300 0.136 0.000 1.037 32 R CA -0.757 55.383 56.100 0.066 0.000 0.894 32 R CB 2.033 32.354 30.300 0.035 0.000 1.238 32 R HN 0.502 nan 8.270 nan 0.000 0.459 33 K N 2.579 123.084 120.400 0.175 0.000 2.468 33 K HA 0.399 4.428 4.320 -0.485 0.000 0.252 33 K C -1.539 175.196 176.600 0.225 0.000 0.932 33 K CA -0.844 55.555 56.287 0.186 0.000 0.794 33 K CB 2.496 35.055 32.500 0.099 0.000 1.241 33 K HN 0.700 nan 8.250 nan 0.000 0.428 34 Q N 1.126 121.066 119.800 0.234 0.000 2.418 34 Q HA 0.534 4.584 4.340 -0.485 0.000 0.282 34 Q C -2.935 173.225 176.000 0.266 0.000 1.044 34 Q CA -2.371 53.593 55.803 0.268 0.000 0.813 34 Q CB 2.431 31.290 28.738 0.203 0.000 1.428 34 Q HN 0.352 nan 8.270 nan 0.000 0.402 35 P HA 0.174 nan 4.420 nan 0.000 0.268 35 P C -0.485 176.875 177.300 0.099 0.000 1.205 35 P CA 0.360 63.545 63.100 0.142 0.000 0.771 35 P CB 1.028 32.733 31.700 0.008 0.000 0.858 36 G N -0.132 108.716 108.800 0.081 0.000 2.818 36 G HA2 0.752 4.421 3.960 -0.485 0.000 0.286 36 G HA3 0.752 4.421 3.960 -0.485 0.000 0.286 36 G C -0.607 174.330 174.900 0.062 0.000 1.364 36 G CA -0.772 44.375 45.100 0.078 0.000 0.938 36 G HN 0.768 nan 8.290 nan 0.000 0.490 37 G N -1.043 107.800 108.800 0.072 0.000 2.841 37 G HA2 -0.032 3.637 3.960 -0.485 0.000 0.684 37 G HA3 -0.032 3.637 3.960 -0.485 0.000 0.684 37 G C 0.356 175.302 174.900 0.076 0.000 1.273 37 G CA 0.106 45.251 45.100 0.075 0.000 0.811 37 G HN 0.695 nan 8.290 nan 0.000 0.631 38 K N 0.590 121.036 120.400 0.076 0.000 2.063 38 K HA -0.103 3.926 4.320 -0.485 0.000 0.208 38 K C 2.770 179.405 176.600 0.058 0.000 1.048 38 K CA 1.940 58.268 56.287 0.068 0.000 0.928 38 K CB -0.215 32.322 32.500 0.063 0.000 0.713 38 K HN 0.703 nan 8.250 nan 0.000 0.442 39 G N 1.357 110.196 108.800 0.065 0.000 2.418 39 G HA2 -0.232 3.437 3.960 -0.485 0.000 0.217 39 G HA3 -0.232 3.437 3.960 -0.485 0.000 0.217 39 G C 1.519 176.453 174.900 0.056 0.000 1.158 39 G CA 0.647 45.781 45.100 0.057 0.000 0.771 39 G HN 0.142 nan 8.290 nan 0.000 0.545 40 I N 1.037 121.657 120.570 0.083 0.000 2.179 40 I HA -0.194 3.686 4.170 -0.485 0.000 0.242 40 I C 2.503 178.618 176.117 -0.003 0.000 1.088 40 I CA 0.934 62.279 61.300 0.076 0.000 1.357 40 I CB -0.172 37.883 38.000 0.091 0.000 1.051 40 I HN 0.093 nan 8.210 nan 0.000 0.409 41 N N 0.379 119.070 118.700 -0.014 0.000 2.166 41 N HA -0.126 4.323 4.740 -0.485 0.000 0.186 41 N C 1.889 177.332 175.510 -0.112 0.000 1.019 41 N CA 1.128 54.118 53.050 -0.101 0.000 0.856 41 N CB -0.401 38.078 38.487 -0.013 0.000 0.993 41 N HN 0.192 nan 8.380 nan 0.000 0.426 42 V N 0.826 120.723 119.914 -0.028 0.000 2.407 42 V HA -0.168 3.661 4.120 -0.485 0.000 0.248 42 V C 2.330 178.404 176.094 -0.034 0.000 1.055 42 V CA 1.367 63.660 62.300 -0.012 0.000 1.049 42 V CB -0.569 31.270 31.823 0.028 0.000 0.662 42 V HN 0.254 nan 8.190 nan 0.000 0.455 43 S N -0.417 115.263 115.700 -0.033 0.000 2.343 43 S HA -0.205 3.974 4.470 -0.485 0.000 0.219 43 S C 2.117 176.679 174.600 -0.063 0.000 1.033 43 S CA 1.666 59.845 58.200 -0.035 0.000 1.014 43 S CB -0.288 62.902 63.200 -0.018 0.000 0.915 43 S HN 0.534 nan 8.310 nan 0.000 0.435 44 R N 0.361 120.795 120.500 -0.110 0.000 2.096 44 R HA -0.095 3.954 4.340 -0.485 0.000 0.240 44 R C 2.242 178.437 176.300 -0.174 0.000 1.139 44 R CA 1.566 57.568 56.100 -0.163 0.000 0.952 44 R CB -0.852 29.285 30.300 -0.272 0.000 0.854 44 R HN 0.263 nan 8.270 nan 0.000 0.436 45 V N 1.598 121.383 119.914 -0.214 0.000 2.343 45 V HA -0.217 3.612 4.120 -0.485 0.000 0.247 45 V C 2.393 178.471 176.094 -0.027 0.000 1.051 45 V CA 1.537 63.759 62.300 -0.130 0.000 1.036 45 V CB -0.440 31.330 31.823 -0.087 0.000 0.654 45 V HN 0.298 nan 8.190 nan 0.000 0.451 46 L N -0.172 121.042 121.223 -0.016 0.000 2.043 46 L HA -0.258 3.791 4.340 -0.485 0.000 0.212 46 L C 2.651 179.562 176.870 0.068 0.000 1.075 46 L CA 1.955 56.815 54.840 0.033 0.000 0.752 46 L CB -0.482 41.590 42.059 0.023 0.000 0.891 46 L HN 0.307 nan 8.230 nan 0.000 0.432 47 K N 0.569 120.980 120.400 0.018 0.000 2.032 47 K HA -0.186 3.844 4.320 -0.485 0.000 0.209 47 K C 2.080 178.694 176.600 0.024 0.000 1.048 47 K CA 1.571 57.865 56.287 0.011 0.000 0.927 47 K CB -0.135 32.352 32.500 -0.022 0.000 0.712 47 K HN 0.150 nan 8.250 nan 0.000 0.441 48 R N -0.053 120.457 120.500 0.017 0.000 2.193 48 R HA -0.017 4.032 4.340 -0.485 0.000 0.229 48 R C 1.631 177.974 176.300 0.073 0.000 1.110 48 R CA 1.085 57.206 56.100 0.035 0.000 0.988 48 R CB -0.227 30.092 30.300 0.030 0.000 0.871 48 R HN 0.236 nan 8.270 nan 0.000 0.458 49 L N -0.183 121.105 121.223 0.108 0.000 2.611 49 L HA 0.223 4.272 4.340 -0.485 0.000 0.229 49 L C 0.802 177.812 176.870 0.233 0.000 1.137 49 L CA 0.174 55.124 54.840 0.184 0.000 0.901 49 L CB 0.255 42.445 42.059 0.218 0.000 1.098 49 L HN 0.390 nan 8.230 nan 0.000 0.456 50 G N 0.063 108.941 108.800 0.129 0.000 2.149 50 G HA2 -0.247 3.422 3.960 -0.485 0.000 0.235 50 G HA3 -0.247 3.422 3.960 -0.485 0.000 0.235 50 G C -0.266 174.535 174.900 -0.166 0.000 1.018 50 G CA -0.225 44.879 45.100 0.006 0.000 0.728 50 G HN 0.502 nan 8.290 nan 0.000 0.508 51 H N -0.342 118.710 119.070 -0.029 0.000 2.637 51 H HA 0.622 4.887 4.556 -0.485 0.000 0.363 51 H C -0.192 175.103 175.328 -0.055 0.000 1.131 51 H CA -0.735 55.285 56.048 -0.047 0.000 1.183 51 H CB 1.417 31.148 29.762 -0.050 0.000 1.637 51 H HN 0.141 nan 8.280 nan 0.000 0.531 52 E N 1.053 121.250 120.200 -0.004 0.000 2.318 52 E HA 0.400 4.459 4.350 -0.485 0.000 0.265 52 E C -0.091 176.482 176.600 -0.045 0.000 1.069 52 E CA -0.254 56.123 56.400 -0.040 0.000 0.893 52 E CB 1.602 31.257 29.700 -0.076 0.000 1.076 52 E HN 0.796 nan 8.360 nan 0.000 0.414 53 T N -1.554 112.949 114.554 -0.085 0.000 2.821 53 T HA 0.478 4.537 4.350 -0.485 0.000 0.306 53 T C -0.863 173.726 174.700 -0.184 0.000 1.313 53 T CA -1.069 60.956 62.100 -0.125 0.000 1.012 53 T CB 1.775 70.600 68.868 -0.072 0.000 1.298 53 T HN 0.297 nan 8.240 nan 0.000 0.502 54 K N 0.978 121.210 120.400 -0.280 0.000 2.483 54 K HA 0.700 4.729 4.320 -0.485 0.000 0.256 54 K C -0.592 175.866 176.600 -0.235 0.000 0.961 54 K CA -0.779 55.328 56.287 -0.301 0.000 0.873 54 K CB 1.285 33.489 32.500 -0.493 0.000 1.107 54 K HN 0.944 nan 8.250 nan 0.000 0.432 55 A N 5.780 128.454 122.820 -0.242 0.000 2.328 55 A HA 0.507 4.536 4.320 -0.485 0.000 0.284 55 A C -0.642 176.503 177.584 -0.731 0.000 1.160 55 A CA -0.567 51.268 52.037 -0.336 0.000 0.818 55 A CB 0.190 19.086 19.000 -0.174 0.000 1.087 55 A HN 0.747 nan 8.150 nan 0.000 0.504 56 L N 1.985 122.869 121.223 -0.565 0.000 2.323 56 L HA 0.909 4.958 4.340 -0.485 0.000 0.265 56 L C 0.662 177.270 176.870 -0.438 0.000 1.012 56 L CA -0.369 54.123 54.840 -0.580 0.000 0.820 56 L CB 2.229 44.146 42.059 -0.237 0.000 1.334 56 L HN 1.065 nan 8.230 nan 0.000 0.427 57 G N 0.339 108.935 108.800 -0.340 0.000 2.339 57 G HA2 0.181 3.850 3.960 -0.485 0.000 0.275 57 G HA3 0.181 3.850 3.960 -0.485 0.000 0.275 57 G C -1.928 172.884 174.900 -0.147 0.000 1.323 57 G CA -0.875 44.088 45.100 -0.229 0.000 0.927 57 G HN 0.294 nan 8.290 nan 0.000 0.486 58 F N -0.297 119.818 119.950 0.275 0.000 2.495 58 F HA 0.817 5.051 4.527 -0.489 0.000 0.327 58 F C -0.179 175.637 175.800 0.026 0.000 1.103 58 F CA -1.042 57.035 58.000 0.127 0.000 0.949 58 F CB 2.151 41.169 39.000 0.030 0.000 1.142 58 F HN 0.347 nan 8.300 nan 0.000 0.457 59 L N 1.944 123.254 121.223 0.145 0.000 2.408 59 L HA 0.866 4.915 4.340 -0.485 0.000 0.268 59 L C -0.224 176.625 176.870 -0.035 0.000 0.986 59 L CA -0.576 54.237 54.840 -0.046 0.000 0.820 59 L CB 2.126 44.056 42.059 -0.214 0.000 1.303 59 L HN 0.722 nan 8.230 nan 0.000 0.411 60 G N 0.524 109.285 108.800 -0.065 0.000 2.659 60 G HA2 0.644 4.313 3.960 -0.485 0.000 0.296 60 G HA3 0.644 4.313 3.960 -0.485 0.000 0.296 60 G C -0.280 174.578 174.900 -0.070 0.000 1.369 60 G CA -0.017 45.049 45.100 -0.056 0.000 0.937 60 G HN 1.006 nan 8.290 nan 0.000 0.485 61 G N 0.136 108.924 108.800 -0.021 0.000 2.692 61 G HA2 -0.024 3.645 3.960 -0.485 0.000 0.248 61 G HA3 -0.024 3.645 3.960 -0.485 0.000 0.248 61 G C 0.914 175.825 174.900 0.019 0.000 1.340 61 G CA 0.858 45.971 45.100 0.022 0.000 0.896 61 G HN 1.950 nan 8.290 nan 0.000 0.570 62 F N -0.252 119.697 119.950 -0.003 0.000 2.216 62 F HA 0.012 4.220 4.527 -0.532 0.000 0.300 62 F C 2.729 178.542 175.800 0.022 0.000 1.085 62 F CA 2.334 60.338 58.000 0.007 0.000 1.326 62 F CB -1.154 37.843 39.000 -0.005 0.000 1.027 62 F HN 0.753 nan 8.300 nan 0.000 0.497 63 T N -2.111 111.848 114.554 -0.992 0.000 2.857 63 T HA 0.065 4.124 4.350 -0.485 0.000 0.266 63 T C 2.210 176.768 174.700 -0.237 0.000 1.048 63 T CA 0.902 62.572 62.100 -0.717 0.000 1.139 63 T CB -1.337 67.044 68.868 -0.811 0.000 0.874 63 T HN 0.403 nan 8.240 nan 0.000 0.455 64 G N 1.182 109.858 108.800 -0.206 0.000 2.408 64 G HA2 0.129 3.798 3.960 -0.485 0.000 0.217 64 G HA3 0.129 3.798 3.960 -0.485 0.000 0.217 64 G C 1.897 176.736 174.900 -0.100 0.000 1.150 64 G CA 0.667 45.678 45.100 -0.148 0.000 0.776 64 G HN 0.713 nan 8.290 nan 0.000 0.542 65 A N 0.187 122.986 122.820 -0.036 0.000 1.933 65 A HA -0.066 3.963 4.320 -0.485 0.000 0.218 65 A C 2.164 179.761 177.584 0.021 0.000 1.175 65 A CA 1.716 53.758 52.037 0.009 0.000 0.628 65 A CB -0.680 18.360 19.000 0.067 0.000 0.814 65 A HN 0.528 nan 8.150 nan 0.000 0.444 66 Y N 0.654 120.916 120.300 -0.063 0.000 2.145 66 Y HA -0.189 4.103 4.550 -0.430 0.000 0.286 66 Y C 2.234 178.090 175.900 -0.073 0.000 1.145 66 Y CA 2.047 60.120 58.100 -0.046 0.000 1.148 66 Y CB -0.378 38.051 38.460 -0.051 0.000 0.981 66 Y HN 0.058 nan 8.280 nan 0.000 0.507 67 V N 1.251 121.110 119.914 -0.091 0.000 2.295 67 V HA -0.301 3.529 4.120 -0.485 0.000 0.246 67 V C 2.586 178.522 176.094 -0.262 0.000 1.049 67 V CA 2.339 64.510 62.300 -0.215 0.000 1.024 67 V CB -0.787 30.918 31.823 -0.197 0.000 0.648 67 V HN 0.387 nan 8.190 nan 0.000 0.447 68 R N 0.499 120.867 120.500 -0.220 0.000 2.073 68 R HA -0.219 3.830 4.340 -0.485 0.000 0.234 68 R C 2.265 178.504 176.300 -0.101 0.000 1.134 68 R CA 2.171 58.189 56.100 -0.137 0.000 0.952 68 R CB -0.426 29.823 30.300 -0.084 0.000 0.850 68 R HN 0.628 nan 8.270 nan 0.000 0.433 69 N N 0.231 118.856 118.700 -0.125 0.000 2.069 69 N HA -0.187 4.262 4.740 -0.485 0.000 0.191 69 N C 1.582 176.999 175.510 -0.154 0.000 1.031 69 N CA 2.086 55.068 53.050 -0.113 0.000 0.852 69 N CB -0.246 38.180 38.487 -0.102 0.000 1.018 69 N HN 0.337 nan 8.380 nan 0.000 0.423 70 A N 0.928 123.581 122.820 -0.277 0.000 1.849 70 A HA -0.137 3.892 4.320 -0.485 0.000 0.217 70 A C 2.358 179.859 177.584 -0.139 0.000 1.202 70 A CA 1.726 53.604 52.037 -0.266 0.000 0.629 70 A CB -1.239 17.508 19.000 -0.420 0.000 0.834 70 A HN 0.395 nan 8.150 nan 0.000 0.447 71 L N -0.949 120.209 121.223 -0.108 0.000 2.081 71 L HA -0.269 3.780 4.340 -0.485 0.000 0.212 71 L C 2.647 179.501 176.870 -0.025 0.000 1.080 71 L CA 1.911 56.729 54.840 -0.037 0.000 0.754 71 L CB -0.714 41.366 42.059 0.036 0.000 0.893 71 L HN 0.555 nan 8.230 nan 0.000 0.433 72 E N 0.539 120.722 120.200 -0.029 0.000 2.038 72 E HA -0.244 3.815 4.350 -0.485 0.000 0.195 72 E C 2.190 178.773 176.600 -0.028 0.000 1.000 72 E CA 1.387 57.775 56.400 -0.020 0.000 0.803 72 E CB 0.069 29.756 29.700 -0.021 0.000 0.750 72 E HN 0.404 nan 8.360 nan 0.000 0.448 73 K N 0.321 120.696 120.400 -0.043 0.000 2.211 73 K HA -0.161 3.868 4.320 -0.485 0.000 0.204 73 K C 1.617 178.199 176.600 -0.031 0.000 1.047 73 K CA 1.058 57.323 56.287 -0.036 0.000 0.935 73 K CB -0.018 32.455 32.500 -0.046 0.000 0.728 73 K HN 0.171 nan 8.250 nan 0.000 0.452 74 E N 0.749 120.927 120.200 -0.036 0.000 2.465 74 E HA -0.022 4.037 4.350 -0.485 0.000 0.191 74 E C -0.791 175.793 176.600 -0.027 0.000 1.053 74 E CA -0.072 56.309 56.400 -0.030 0.000 0.869 74 E CB 0.285 29.963 29.700 -0.037 0.000 0.977 74 E HN 0.174 nan 8.360 nan 0.000 0.483 75 E N 0.525 120.710 120.200 -0.025 0.000 2.252 75 E HA -0.230 3.830 4.350 -0.485 0.000 0.218 75 E C -0.543 176.039 176.600 -0.030 0.000 1.253 75 E CA 0.440 56.825 56.400 -0.025 0.000 0.705 75 E CB -1.413 28.272 29.700 -0.025 0.000 1.172 75 E HN 0.387 nan 8.360 nan 0.000 0.369 76 I N 0.617 121.171 120.570 -0.025 0.000 2.378 76 I HA 0.262 4.141 4.170 -0.485 0.000 0.291 76 I C 1.316 177.413 176.117 -0.033 0.000 0.992 76 I CA -0.566 60.716 61.300 -0.030 0.000 1.154 76 I CB 1.606 39.595 38.000 -0.018 0.000 1.315 76 I HN 0.141 nan 8.210 nan 0.000 0.448 77 G N 7.442 116.203 108.800 -0.065 0.000 2.321 77 G HA2 0.383 4.052 3.960 -0.485 0.000 0.237 77 G HA3 0.383 4.052 3.960 -0.485 0.000 0.237 77 G C -0.517 174.327 174.900 -0.093 0.000 1.282 77 G CA -0.091 44.956 45.100 -0.088 0.000 0.886 77 G HN 0.688 nan 8.290 nan 0.000 0.528 78 L N -0.713 120.460 121.223 -0.084 0.000 2.556 78 L HA 0.845 4.894 4.340 -0.485 0.000 0.257 78 L C -0.580 176.212 176.870 -0.130 0.000 0.955 78 L CA -0.999 53.766 54.840 -0.126 0.000 0.850 78 L CB 2.131 44.249 42.059 0.098 0.000 1.398 78 L HN 0.453 nan 8.230 nan 0.000 0.412 79 S N 1.833 117.356 115.700 -0.295 0.000 2.708 79 S HA 0.511 4.690 4.470 -0.485 0.000 0.141 79 S C -1.010 173.475 174.600 -0.192 0.000 1.349 79 S CA -0.423 57.689 58.200 -0.147 0.000 1.206 79 S CB -0.176 62.968 63.200 -0.094 0.000 1.603 79 S HN 0.500 nan 8.310 nan 0.000 0.415 80 F N 1.746 121.693 119.950 -0.005 0.000 2.389 80 F HA 0.492 4.734 4.527 -0.475 0.000 0.337 80 F C 0.805 176.619 175.800 0.024 0.000 1.112 80 F CA -0.547 57.447 58.000 -0.011 0.000 1.192 80 F CB 0.638 39.633 39.000 -0.009 0.000 1.185 80 F HN 0.237 nan 8.300 nan 0.000 0.552 81 I N 2.026 122.747 120.570 0.252 0.000 2.325 81 I HA 0.119 3.998 4.170 -0.485 0.000 0.291 81 I C 0.030 176.256 176.117 0.181 0.000 1.019 81 I CA -0.633 60.805 61.300 0.230 0.000 1.302 81 I CB 1.159 39.363 38.000 0.341 0.000 1.401 81 I HN 0.529 nan 8.210 nan 0.000 0.485 82 E N 6.796 127.043 120.200 0.078 0.000 2.384 82 E HA 0.265 4.324 4.350 -0.485 0.000 0.266 82 E C -0.832 175.649 176.600 -0.199 0.000 1.012 82 E CA -0.234 56.164 56.400 -0.003 0.000 0.901 82 E CB 0.860 30.576 29.700 0.025 0.000 0.967 82 E HN 0.371 nan 8.360 nan 0.000 0.435 83 V N 1.702 121.503 119.914 -0.188 0.000 3.158 83 V HA 0.484 4.313 4.120 -0.485 0.000 0.315 83 V C 0.868 176.898 176.094 -0.107 0.000 1.148 83 V CA -0.532 61.576 62.300 -0.320 0.000 1.042 83 V CB 1.831 33.453 31.823 -0.336 0.000 1.101 83 V HN 0.733 nan 8.190 nan 0.000 0.448 84 E N 1.787 121.960 120.200 -0.046 0.000 2.046 84 E HA 0.119 4.178 4.350 -0.485 0.000 0.190 84 E C 1.247 177.844 176.600 -0.005 0.000 0.982 84 E CA 1.180 57.582 56.400 0.004 0.000 0.800 84 E CB -0.974 28.747 29.700 0.036 0.000 0.756 84 E HN 0.974 nan 8.360 nan 0.000 0.449 85 G N 1.454 110.243 108.800 -0.019 0.000 2.653 85 G HA2 0.123 3.793 3.960 -0.485 0.000 0.265 85 G HA3 0.123 3.793 3.960 -0.485 0.000 0.265 85 G C -0.439 174.445 174.900 -0.026 0.000 1.237 85 G CA -0.440 44.651 45.100 -0.014 0.000 0.946 85 G HN -0.071 nan 8.290 nan 0.000 0.522 86 D N -0.313 120.070 120.400 -0.028 0.000 2.264 86 D HA 0.328 4.677 4.640 -0.485 0.000 0.249 86 D C 0.555 176.796 176.300 -0.099 0.000 1.070 86 D CA 0.170 54.126 54.000 -0.074 0.000 0.912 86 D CB 1.123 41.875 40.800 -0.081 0.000 1.193 86 D HN 0.121 nan 8.370 nan 0.000 0.427 87 T N 1.421 115.889 114.554 -0.142 0.000 2.928 87 T HA 0.092 4.151 4.350 -0.485 0.000 0.305 87 T C 0.770 175.393 174.700 -0.128 0.000 1.035 87 T CA -0.305 61.724 62.100 -0.118 0.000 1.145 87 T CB 0.285 69.070 68.868 -0.139 0.000 0.963 87 T HN 0.299 nan 8.240 nan 0.000 0.545 88 R N 2.851 123.307 120.500 -0.073 0.000 2.734 88 R HA 0.304 4.353 4.340 -0.485 0.000 0.266 88 R C -0.605 175.651 176.300 -0.073 0.000 1.044 88 R CA -0.204 55.860 56.100 -0.060 0.000 1.128 88 R CB 0.186 30.473 30.300 -0.022 0.000 1.010 88 R HN 0.547 nan 8.270 nan 0.000 0.461 89 I N 2.604 123.135 120.570 -0.066 0.000 2.330 89 I HA 0.198 4.077 4.170 -0.485 0.000 0.289 89 I C -0.579 175.533 176.117 -0.007 0.000 1.001 89 I CA -0.972 60.292 61.300 -0.061 0.000 1.193 89 I CB 1.500 39.447 38.000 -0.087 0.000 1.345 89 I HN 0.604 nan 8.210 nan 0.000 0.461 90 N N 5.235 123.945 118.700 0.017 0.000 2.456 90 N HA 0.423 4.872 4.740 -0.485 0.000 0.288 90 N C -0.796 174.754 175.510 0.066 0.000 1.059 90 N CA -0.373 52.697 53.050 0.034 0.000 0.946 90 N CB 2.367 40.872 38.487 0.031 0.000 1.150 90 N HN 0.180 nan 8.380 nan 0.000 0.479 91 V N 2.603 122.547 119.914 0.050 0.000 2.347 91 V HA 0.334 4.163 4.120 -0.485 0.000 0.280 91 V C -0.207 175.864 176.094 -0.038 0.000 1.021 91 V CA -0.654 61.675 62.300 0.049 0.000 0.847 91 V CB 1.023 32.879 31.823 0.055 0.000 0.990 91 V HN 0.444 nan 8.190 nan 0.000 0.444 92 K N 5.367 125.724 120.400 -0.072 0.000 2.389 92 K HA 0.586 4.615 4.320 -0.485 0.000 0.261 92 K C -0.731 175.759 176.600 -0.183 0.000 1.014 92 K CA -0.046 56.176 56.287 -0.109 0.000 0.920 92 K CB 1.193 33.650 32.500 -0.071 0.000 1.149 92 K HN 0.574 nan 8.250 nan 0.000 0.444 93 I N 4.520 124.955 120.570 -0.224 0.000 2.297 93 I HA 0.205 4.084 4.170 -0.485 0.000 0.291 93 I C 0.509 176.507 176.117 -0.198 0.000 1.033 93 I CA -0.763 60.364 61.300 -0.288 0.000 1.253 93 I CB 0.669 38.355 38.000 -0.524 0.000 1.396 93 I HN 0.340 nan 8.210 nan 0.000 0.476 94 K N 3.991 124.301 120.400 -0.150 0.000 2.842 94 K HA 0.741 4.770 4.320 -0.485 0.000 0.310 94 K C 0.716 177.276 176.600 -0.066 0.000 0.992 94 K CA -0.079 56.152 56.287 -0.094 0.000 1.207 94 K CB -0.130 32.323 32.500 -0.078 0.000 1.478 94 K HN 0.774 nan 8.250 nan 0.000 0.601 95 G N -0.923 107.855 108.800 -0.037 0.000 2.508 95 G HA2 -0.195 3.474 3.960 -0.485 0.000 0.220 95 G HA3 -0.195 3.474 3.960 -0.485 0.000 0.220 95 G C 0.933 175.835 174.900 0.003 0.000 1.287 95 G CA 1.431 46.525 45.100 -0.010 0.000 0.916 95 G HN 0.556 nan 8.290 nan 0.000 0.574 96 K N -0.666 119.747 120.400 0.022 0.000 1.986 96 K HA -0.100 3.929 4.320 -0.485 0.000 0.230 96 K C 1.747 178.360 176.600 0.022 0.000 1.048 96 K CA 2.653 58.956 56.287 0.026 0.000 1.008 96 K CB -1.334 31.190 32.500 0.041 0.000 0.737 96 K HN 1.030 nan 8.250 nan 0.000 0.447 97 Q N -0.341 119.479 119.800 0.034 0.000 2.222 97 Q HA 0.324 4.373 4.340 -0.485 0.000 0.211 97 Q C -0.709 175.287 176.000 -0.006 0.000 1.013 97 Q CA -0.512 55.306 55.803 0.024 0.000 0.993 97 Q CB 0.959 29.727 28.738 0.051 0.000 1.151 97 Q HN 0.555 nan 8.270 nan 0.000 0.544 98 E N 1.339 121.528 120.200 -0.017 0.000 2.402 98 E HA 0.213 4.272 4.350 -0.485 0.000 0.244 98 E C -1.323 175.245 176.600 -0.053 0.000 0.945 98 E CA -0.174 56.198 56.400 -0.046 0.000 0.774 98 E CB 1.818 31.498 29.700 -0.034 0.000 1.296 98 E HN 0.357 nan 8.360 nan 0.000 0.414 99 T N 1.458 115.953 114.554 -0.098 0.000 2.823 99 T HA 0.549 4.609 4.350 -0.485 0.000 0.279 99 T C -0.619 174.008 174.700 -0.121 0.000 0.998 99 T CA -0.226 61.817 62.100 -0.095 0.000 0.994 99 T CB 1.103 69.916 68.868 -0.093 0.000 0.960 99 T HN 0.538 nan 8.240 nan 0.000 0.448 100 E N 2.791 122.948 120.200 -0.071 0.000 2.256 100 E HA 0.725 4.784 4.350 -0.485 0.000 0.267 100 E C -1.315 175.265 176.600 -0.034 0.000 0.892 100 E CA -0.873 55.492 56.400 -0.058 0.000 0.775 100 E CB 1.726 31.404 29.700 -0.036 0.000 1.207 100 E HN 0.710 nan 8.360 nan 0.000 0.420 101 L N 1.572 122.780 121.223 -0.024 0.000 2.518 101 L HA 0.495 4.544 4.340 -0.485 0.000 0.262 101 L C -1.561 175.313 176.870 0.007 0.000 0.982 101 L CA -0.850 53.988 54.840 -0.003 0.000 0.873 101 L CB 1.618 43.680 42.059 0.005 0.000 1.198 101 L HN 0.459 nan 8.230 nan 0.000 0.427 102 N N 2.767 121.472 118.700 0.008 0.000 2.529 102 N HA 0.574 5.024 4.740 -0.485 0.000 0.278 102 N C 0.355 175.872 175.510 0.012 0.000 1.146 102 N CA 0.258 53.315 53.050 0.012 0.000 0.980 102 N CB 1.648 40.142 38.487 0.012 0.000 1.124 102 N HN 0.837 nan 8.380 nan 0.000 0.458 103 G N 0.060 108.866 108.800 0.009 0.000 2.599 103 G HA2 0.214 3.883 3.960 -0.485 0.000 0.264 103 G HA3 0.214 3.883 3.960 -0.485 0.000 0.264 103 G C -0.117 174.786 174.900 0.004 0.000 1.200 103 G CA -0.304 44.799 45.100 0.005 0.000 0.896 103 G HN 0.405 nan 8.290 nan 0.000 0.536 104 T N 0.513 115.068 114.554 0.002 0.000 2.918 104 T HA 0.449 4.508 4.350 -0.485 0.000 0.302 104 T C 0.828 175.528 174.700 -0.000 0.000 1.045 104 T CA 0.352 62.454 62.100 0.002 0.000 1.114 104 T CB 1.124 69.993 68.868 0.001 0.000 0.965 104 T HN 0.818 nan 8.240 nan 0.000 0.540 105 A N 4.623 127.445 122.820 0.003 0.000 2.388 105 A HA 0.538 4.567 4.320 -0.485 0.000 0.257 105 A C -1.863 175.717 177.584 -0.007 0.000 1.095 105 A CA -1.276 50.764 52.037 0.005 0.000 0.791 105 A CB -0.243 18.764 19.000 0.012 0.000 1.029 105 A HN 0.614 nan 8.150 nan 0.000 0.489 106 P HA 0.341 nan 4.420 nan 0.000 0.281 106 P C -0.662 176.614 177.300 -0.039 0.000 1.249 106 P CA -0.383 62.702 63.100 -0.025 0.000 0.810 106 P CB 0.676 32.357 31.700 -0.032 0.000 1.008 107 L N 2.533 123.735 121.223 -0.035 0.000 2.490 107 L HA 0.193 4.242 4.340 -0.485 0.000 0.274 107 L C 0.694 177.523 176.870 -0.069 0.000 1.201 107 L CA 0.310 55.125 54.840 -0.041 0.000 0.869 107 L CB -0.334 41.712 42.059 -0.022 0.000 1.123 107 L HN 0.260 nan 8.230 nan 0.000 0.484 108 I N 3.657 124.170 120.570 -0.094 0.000 2.466 108 I HA 0.234 4.113 4.170 -0.485 0.000 0.279 108 I C -0.021 176.058 176.117 -0.063 0.000 1.033 108 I CA -0.716 60.496 61.300 -0.147 0.000 1.123 108 I CB 1.355 39.111 38.000 -0.406 0.000 1.237 108 I HN 0.590 nan 8.210 nan 0.000 0.460 109 K N 4.240 124.667 120.400 0.045 0.000 2.469 109 K HA -0.011 4.018 4.320 -0.485 0.000 0.274 109 K C 1.183 177.703 176.600 -0.134 0.000 0.983 109 K CA 0.143 56.383 56.287 -0.079 0.000 0.974 109 K CB 0.962 33.352 32.500 -0.184 0.000 0.913 109 K HN 0.459 nan 8.250 nan 0.000 0.493 110 K N 2.015 122.348 120.400 -0.113 0.000 2.152 110 K HA -0.232 3.798 4.320 -0.485 0.000 0.206 110 K C 1.068 177.611 176.600 -0.095 0.000 1.048 110 K CA 1.823 58.062 56.287 -0.081 0.000 0.933 110 K CB 0.173 32.639 32.500 -0.056 0.000 0.721 110 K HN 0.450 nan 8.250 nan 0.000 0.447 111 E N -0.372 119.716 120.200 -0.188 0.000 2.118 111 E HA -0.199 3.860 4.350 -0.485 0.000 0.195 111 E C 1.872 178.405 176.600 -0.111 0.000 0.992 111 E CA 1.361 57.652 56.400 -0.181 0.000 0.804 111 E CB -0.267 29.273 29.700 -0.268 0.000 0.741 111 E HN 0.422 nan 8.360 nan 0.000 0.458 112 H N -0.177 118.895 119.070 0.004 0.000 2.357 112 H HA -0.007 4.259 4.556 -0.483 0.000 0.301 112 H C 2.224 177.682 175.328 0.216 0.000 1.082 112 H CA 1.307 57.398 56.048 0.071 0.000 1.342 112 H CB -0.521 29.167 29.762 -0.124 0.000 1.389 112 H HN 0.060 nan 8.280 nan 0.000 0.511 113 V N 1.507 121.557 119.914 0.226 0.000 2.343 113 V HA -0.249 3.580 4.120 -0.485 0.000 0.247 113 V C 2.429 178.641 176.094 0.197 0.000 1.051 113 V CA 1.674 64.145 62.300 0.285 0.000 1.036 113 V CB -0.501 31.408 31.823 0.142 0.000 0.654 113 V HN 0.416 nan 8.190 nan 0.000 0.451 114 Q N -0.119 119.750 119.800 0.115 0.000 2.124 114 Q HA -0.152 3.897 4.340 -0.485 0.000 0.202 114 Q C 2.431 178.487 176.000 0.093 0.000 0.977 114 Q CA 1.693 57.541 55.803 0.076 0.000 0.850 114 Q CB -0.390 28.369 28.738 0.034 0.000 0.901 114 Q HN 0.679 nan 8.270 nan 0.000 0.429 115 A N 0.882 123.781 122.820 0.131 0.000 1.930 115 A HA -0.152 3.877 4.320 -0.485 0.000 0.217 115 A C 2.038 179.697 177.584 0.125 0.000 1.175 115 A CA 0.957 53.074 52.037 0.132 0.000 0.627 115 A CB -0.492 18.617 19.000 0.182 0.000 0.815 115 A HN 0.321 nan 8.150 nan 0.000 0.443 116 L N -0.173 121.154 121.223 0.174 0.000 2.046 116 L HA -0.077 3.972 4.340 -0.485 0.000 0.208 116 L C 2.256 179.150 176.870 0.041 0.000 1.077 116 L CA 1.600 56.489 54.840 0.081 0.000 0.747 116 L CB -0.488 41.607 42.059 0.060 0.000 0.896 116 L HN 0.399 nan 8.230 nan 0.000 0.432 117 L N -0.815 120.447 121.223 0.066 0.000 2.083 117 L HA -0.212 3.837 4.340 -0.485 0.000 0.209 117 L C 2.484 179.363 176.870 0.015 0.000 1.083 117 L CA 1.373 56.234 54.840 0.035 0.000 0.752 117 L CB -0.616 41.470 42.059 0.045 0.000 0.899 117 L HN 0.349 nan 8.230 nan 0.000 0.433 118 E N -0.024 120.193 120.200 0.028 0.000 2.049 118 E HA -0.314 3.746 4.350 -0.485 0.000 0.198 118 E C 2.201 178.801 176.600 -0.001 0.000 1.007 118 E CA 1.544 57.955 56.400 0.017 0.000 0.809 118 E CB -0.201 29.518 29.700 0.032 0.000 0.749 118 E HN 0.546 nan 8.360 nan 0.000 0.450 119 Q N 0.387 120.186 119.800 -0.001 0.000 2.152 119 Q HA -0.181 3.868 4.340 -0.485 0.000 0.206 119 Q C 2.355 178.307 176.000 -0.080 0.000 0.985 119 Q CA 1.096 56.885 55.803 -0.023 0.000 0.863 119 Q CB -0.210 28.517 28.738 -0.018 0.000 0.904 119 Q HN 0.358 nan 8.270 nan 0.000 0.422 120 L N 0.543 121.710 121.223 -0.094 0.000 2.191 120 L HA -0.142 3.907 4.340 -0.485 0.000 0.212 120 L C 2.526 179.314 176.870 -0.136 0.000 1.103 120 L CA 1.458 56.205 54.840 -0.154 0.000 0.769 120 L CB -1.058 40.940 42.059 -0.103 0.000 0.908 120 L HN 0.413 nan 8.230 nan 0.000 0.438 121 T N -3.594 110.915 114.554 -0.076 0.000 3.139 121 T HA -0.154 3.905 4.350 -0.485 0.000 0.267 121 T C 1.272 175.935 174.700 -0.062 0.000 1.164 121 T CA 0.925 62.992 62.100 -0.056 0.000 1.075 121 T CB -0.269 68.583 68.868 -0.027 0.000 0.904 121 T HN 0.457 nan 8.240 nan 0.000 0.540 122 E N 0.285 120.429 120.200 -0.093 0.000 2.442 122 E HA 0.246 4.305 4.350 -0.485 0.000 0.195 122 E C 0.262 176.799 176.600 -0.104 0.000 1.030 122 E CA -0.270 56.088 56.400 -0.070 0.000 0.869 122 E CB 0.007 29.687 29.700 -0.033 0.000 0.857 122 E HN 0.555 nan 8.360 nan 0.000 0.505 123 L N 2.149 123.244 121.223 -0.213 0.000 2.525 123 L HA 0.005 4.054 4.340 -0.485 0.000 0.278 123 L C 0.571 177.409 176.870 -0.054 0.000 1.218 123 L CA 0.749 55.467 54.840 -0.203 0.000 0.878 123 L CB 0.253 42.174 42.059 -0.229 0.000 1.127 123 L HN 0.062 nan 8.230 nan 0.000 0.492 124 E N 1.973 122.179 120.200 0.009 0.000 2.316 124 E HA 0.294 4.354 4.350 -0.485 0.000 0.258 124 E C -0.796 175.825 176.600 0.036 0.000 0.952 124 E CA -1.137 55.278 56.400 0.026 0.000 0.818 124 E CB 1.749 31.475 29.700 0.043 0.000 1.260 124 E HN 0.344 nan 8.360 nan 0.000 0.416 125 K N 0.045 120.465 120.400 0.032 0.000 2.484 125 K HA 0.059 4.089 4.320 -0.485 0.000 0.280 125 K C 0.595 177.224 176.600 0.049 0.000 1.013 125 K CA 1.275 57.585 56.287 0.039 0.000 1.029 125 K CB 0.044 32.562 32.500 0.031 0.000 0.902 125 K HN 0.725 nan 8.250 nan 0.000 0.481 126 G N 2.985 111.824 108.800 0.065 0.000 2.195 126 G HA2 -0.210 3.459 3.960 -0.485 0.000 0.246 126 G HA3 -0.210 3.459 3.960 -0.485 0.000 0.246 126 G C -0.169 174.772 174.900 0.069 0.000 0.984 126 G CA 0.229 45.365 45.100 0.059 0.000 0.633 126 G HN 0.711 nan 8.290 nan 0.000 0.525 127 D N -0.193 120.265 120.400 0.097 0.000 2.377 127 D HA 0.550 4.899 4.640 -0.485 0.000 0.245 127 D C 0.481 176.876 176.300 0.158 0.000 1.196 127 D CA 0.079 54.162 54.000 0.139 0.000 0.962 127 D CB 1.693 42.610 40.800 0.194 0.000 1.127 127 D HN 0.196 nan 8.370 nan 0.000 0.471 128 V N 1.435 121.459 119.914 0.183 0.000 2.604 128 V HA 0.346 4.175 4.120 -0.485 0.000 0.305 128 V C -0.566 175.660 176.094 0.219 0.000 1.043 128 V CA -0.871 61.551 62.300 0.204 0.000 0.888 128 V CB 1.926 33.812 31.823 0.105 0.000 0.995 128 V HN 0.272 nan 8.190 nan 0.000 0.429 129 L N 6.081 127.420 121.223 0.193 0.000 2.325 129 L HA 0.706 4.755 4.340 -0.485 0.000 0.281 129 L C -0.681 176.259 176.870 0.116 0.000 1.004 129 L CA -0.071 54.843 54.840 0.123 0.000 0.823 129 L CB 1.775 43.857 42.059 0.038 0.000 1.236 129 L HN 0.438 nan 8.230 nan 0.000 0.415 130 V N 6.758 126.728 119.914 0.093 0.000 2.347 130 V HA 0.427 4.256 4.120 -0.485 0.000 0.280 130 V C -0.087 175.995 176.094 -0.021 0.000 1.021 130 V CA -0.462 61.875 62.300 0.062 0.000 0.847 130 V CB 1.243 33.113 31.823 0.078 0.000 0.990 130 V HN 0.580 nan 8.190 nan 0.000 0.444 131 L N 5.143 126.293 121.223 -0.122 0.000 2.295 131 L HA 0.862 4.911 4.340 -0.485 0.000 0.281 131 L C 0.130 176.783 176.870 -0.362 0.000 1.018 131 L CA -0.263 54.379 54.840 -0.329 0.000 0.841 131 L CB 1.309 42.992 42.059 -0.626 0.000 1.218 131 L HN 0.728 nan 8.230 nan 0.000 0.424 132 A N 2.537 125.248 122.820 -0.181 0.000 2.475 132 A HA 0.986 5.015 4.320 -0.485 0.000 0.301 132 A C 0.011 177.614 177.584 0.032 0.000 1.059 132 A CA -0.022 51.967 52.037 -0.080 0.000 0.710 132 A CB 1.897 20.891 19.000 -0.011 0.000 1.288 132 A HN 0.884 nan 8.150 nan 0.000 0.408 133 G N -0.048 108.797 108.800 0.074 0.000 2.525 133 G HA2 0.321 3.990 3.960 -0.485 0.000 0.685 133 G HA3 0.321 3.990 3.960 -0.485 0.000 0.685 133 G C -0.179 174.841 174.900 0.199 0.000 1.290 133 G CA -0.287 44.889 45.100 0.126 0.000 0.915 133 G HN 1.391 nan 8.290 nan 0.000 0.548 134 S N -1.562 114.227 115.700 0.148 0.000 2.617 134 S HA 0.586 4.765 4.470 -0.485 0.000 0.269 134 S C 0.443 175.109 174.600 0.111 0.000 1.292 134 S CA -0.328 57.947 58.200 0.125 0.000 1.010 134 S CB 1.589 64.832 63.200 0.072 0.000 0.944 134 S HN 1.149 nan 8.310 nan 0.000 0.536 135 V N 4.253 124.182 119.914 0.026 0.000 2.328 135 V HA 0.287 4.117 4.120 -0.485 0.000 0.278 135 V C -2.203 173.879 176.094 -0.020 0.000 1.021 135 V CA -1.920 60.341 62.300 -0.064 0.000 0.838 135 V CB 0.724 32.408 31.823 -0.232 0.000 0.999 135 V HN 0.687 nan 8.190 nan 0.000 0.447 136 P HA -0.035 nan 4.420 nan 0.000 0.263 136 P C 0.810 178.105 177.300 -0.009 0.000 1.175 136 P CA 0.307 63.416 63.100 0.014 0.000 0.761 136 P CB 0.508 32.227 31.700 0.032 0.000 0.794 137 Q N 2.659 122.453 119.800 -0.009 0.000 2.234 137 Q HA -0.139 3.911 4.340 -0.485 0.000 0.206 137 Q C 0.733 176.721 176.000 -0.019 0.000 0.980 137 Q CA 0.885 56.678 55.803 -0.016 0.000 0.869 137 Q CB -0.094 28.637 28.738 -0.013 0.000 0.912 137 Q HN 0.630 nan 8.270 nan 0.000 0.436 141 Q N 0.668 120.428 119.800 -0.067 0.000 2.443 141 Q HA -0.049 4.000 4.340 -0.485 0.000 0.213 141 Q C 1.399 177.349 176.000 -0.083 0.000 0.982 141 Q CA 1.973 57.723 55.803 -0.088 0.000 0.894 141 Q CB -0.277 28.430 28.738 -0.052 0.000 0.947 141 Q HN 0.782 nan 8.270 nan 0.000 0.480 142 T N -2.715 111.809 114.554 -0.050 0.000 3.169 142 T HA 0.039 4.099 4.350 -0.485 0.000 0.250 142 T C 1.632 176.318 174.700 -0.023 0.000 1.111 142 T CA -0.176 61.914 62.100 -0.017 0.000 1.010 142 T CB -0.126 68.744 68.868 0.003 0.000 0.984 142 T HN 0.026 nan 8.240 nan 0.000 0.537 143 I N 1.305 121.823 120.570 -0.088 0.000 2.194 143 I HA -0.173 3.706 4.170 -0.485 0.000 0.246 143 I C 1.938 178.066 176.117 0.018 0.000 1.093 143 I CA 1.372 62.626 61.300 -0.078 0.000 1.355 143 I CB -0.474 37.427 38.000 -0.165 0.000 1.046 143 I HN 0.400 nan 8.210 nan 0.000 0.413 144 Y N -0.303 120.011 120.300 0.023 0.000 2.293 144 Y HA -0.211 4.047 4.550 -0.487 0.000 0.291 144 Y C 2.760 178.662 175.900 0.004 0.000 1.137 144 Y CA 0.839 58.947 58.100 0.013 0.000 1.202 144 Y CB -0.334 38.133 38.460 0.012 0.000 0.990 144 Y HN 0.151 nan 8.280 nan 0.000 0.537 145 R N 0.830 121.424 120.500 0.157 0.000 2.081 145 R HA -0.090 3.959 4.340 -0.485 0.000 0.235 145 R C 1.021 177.359 176.300 0.063 0.000 1.131 145 R CA 0.842 56.993 56.100 0.086 0.000 0.960 145 R CB -0.316 30.018 30.300 0.058 0.000 0.856 145 R HN 0.136 nan 8.270 nan 0.000 0.436 149 Q N 1.454 121.258 119.800 0.006 0.000 2.020 149 Q HA 0.169 4.218 4.340 -0.485 0.000 0.202 149 Q C 2.052 178.048 176.000 -0.006 0.000 0.982 149 Q CA 1.777 57.579 55.803 -0.001 0.000 0.838 149 Q CB -0.410 28.331 28.738 0.005 0.000 0.899 149 Q HN 0.613 nan 8.270 nan 0.000 0.423 150 I N 0.087 120.653 120.570 -0.006 0.000 2.151 150 I HA -0.359 3.520 4.170 -0.485 0.000 0.243 150 I C 2.220 178.321 176.117 -0.026 0.000 1.080 150 I CA 1.203 62.494 61.300 -0.016 0.000 1.339 150 I CB -0.516 37.472 38.000 -0.020 0.000 1.039 150 I HN 0.280 nan 8.210 nan 0.000 0.409 151 A N 0.772 123.575 122.820 -0.029 0.000 1.877 151 A HA -0.211 3.818 4.320 -0.485 0.000 0.216 151 A C 2.317 179.891 177.584 -0.017 0.000 1.186 151 A CA 1.609 53.626 52.037 -0.033 0.000 0.620 151 A CB -0.450 18.534 19.000 -0.027 0.000 0.822 151 A HN 0.338 nan 8.150 nan 0.000 0.443 152 K N 0.191 120.582 120.400 -0.016 0.000 2.148 152 K HA -0.147 3.882 4.320 -0.485 0.000 0.204 152 K C 1.645 178.241 176.600 -0.007 0.000 1.050 152 K CA 1.332 57.611 56.287 -0.014 0.000 0.942 152 K CB -0.197 32.290 32.500 -0.022 0.000 0.724 152 K HN 0.850 nan 8.250 nan 0.000 0.446 153 E N 0.783 120.978 120.200 -0.009 0.000 2.516 153 E HA -0.121 3.938 4.350 -0.485 0.000 0.199 153 E C 1.141 177.738 176.600 -0.004 0.000 1.069 153 E CA 0.578 56.975 56.400 -0.006 0.000 0.876 153 E CB 0.044 29.741 29.700 -0.006 0.000 0.843 153 E HN 0.220 nan 8.360 nan 0.000 0.530 154 R N -0.404 120.093 120.500 -0.006 0.000 2.476 154 R HA 0.186 4.235 4.340 -0.485 0.000 0.276 154 R C 0.795 177.101 176.300 0.010 0.000 0.941 154 R CA 0.372 56.470 56.100 -0.003 0.000 1.088 154 R CB 1.206 31.495 30.300 -0.018 0.000 1.216 154 R HN 0.278 nan 8.270 nan 0.000 0.533 155 G N 0.763 109.573 108.800 0.016 0.000 2.143 155 G HA2 -0.301 3.368 3.960 -0.485 0.000 0.249 155 G HA3 -0.301 3.368 3.960 -0.485 0.000 0.249 155 G C 0.152 175.088 174.900 0.059 0.000 0.981 155 G CA 0.072 45.192 45.100 0.035 0.000 0.665 155 G HN 0.460 nan 8.290 nan 0.000 0.528 156 A N -0.239 122.611 122.820 0.050 0.000 2.354 156 A HA 0.686 4.715 4.320 -0.485 0.000 0.269 156 A C -0.103 177.561 177.584 0.132 0.000 1.109 156 A CA -0.331 51.758 52.037 0.087 0.000 0.800 156 A CB 0.513 19.535 19.000 0.037 0.000 1.045 156 A HN 1.253 nan 8.150 nan 0.000 0.489 157 F N 3.324 123.292 119.950 0.031 0.000 2.424 157 F HA 0.473 4.708 4.527 -0.486 0.000 0.356 157 F C -0.223 175.612 175.800 0.058 0.000 1.110 157 F CA -0.085 57.944 58.000 0.049 0.000 1.161 157 F CB 0.875 39.905 39.000 0.049 0.000 1.115 157 F HN 0.292 nan 8.300 nan 0.000 0.507 158 V N 6.427 126.275 119.914 -0.111 0.000 2.370 158 V HA 0.673 4.502 4.120 -0.485 0.000 0.283 158 V C -0.075 176.031 176.094 0.021 0.000 1.023 158 V CA -0.683 61.614 62.300 -0.004 0.000 0.857 158 V CB 1.024 32.810 31.823 -0.061 0.000 0.985 158 V HN 0.918 nan 8.190 nan 0.000 0.443 159 A N 5.131 128.080 122.820 0.214 0.000 2.331 159 A HA 0.888 4.917 4.320 -0.485 0.000 0.320 159 A C -0.829 176.826 177.584 0.119 0.000 1.138 159 A CA -0.512 51.722 52.037 0.328 0.000 0.790 159 A CB 1.466 20.774 19.000 0.512 0.000 1.206 159 A HN 0.667 nan 8.150 nan 0.000 0.470 160 V N 1.965 121.895 119.914 0.026 0.000 2.656 160 V HA 0.558 4.387 4.120 -0.485 0.000 0.307 160 V C -1.049 174.975 176.094 -0.117 0.000 1.051 160 V CA -0.502 61.735 62.300 -0.105 0.000 0.893 160 V CB 2.099 33.831 31.823 -0.152 0.000 0.999 160 V HN 0.911 nan 8.190 nan 0.000 0.426 161 D N 2.373 122.702 120.400 -0.119 0.000 2.429 161 D HA 0.498 4.847 4.640 -0.485 0.000 0.255 161 D C -0.190 176.077 176.300 -0.055 0.000 1.257 161 D CA 0.086 54.038 54.000 -0.080 0.000 0.890 161 D CB 1.242 42.026 40.800 -0.027 0.000 1.267 161 D HN 0.643 nan 8.370 nan 0.000 0.521 162 T N -0.322 114.210 114.554 -0.037 0.000 2.573 162 T HA 0.848 4.907 4.350 -0.485 0.000 0.259 162 T C -0.250 174.468 174.700 0.030 0.000 0.886 162 T CA -0.552 61.576 62.100 0.046 0.000 1.110 162 T CB 1.281 70.251 68.868 0.170 0.000 1.421 162 T HN 0.322 nan 8.240 nan 0.000 0.523 163 S N -1.786 113.950 115.700 0.060 0.000 2.694 163 S HA 0.696 4.875 4.470 -0.485 0.000 0.273 163 S C 0.391 175.019 174.600 0.046 0.000 1.180 163 S CA -0.021 58.197 58.200 0.030 0.000 0.864 163 S CB 0.676 63.882 63.200 0.010 0.000 1.198 163 S HN 2.074 nan 8.310 nan 0.000 0.499 164 G N 1.129 109.945 108.800 0.028 0.000 2.598 164 G HA2 -0.324 3.345 3.960 -0.485 0.000 0.269 164 G HA3 -0.324 3.345 3.960 -0.485 0.000 0.269 164 G C 0.550 175.479 174.900 0.048 0.000 1.289 164 G CA 0.972 46.087 45.100 0.026 0.000 0.926 164 G HN 1.293 nan 8.290 nan 0.000 0.567 165 E N -0.137 120.078 120.200 0.026 0.000 2.085 165 E HA -0.070 3.989 4.350 -0.485 0.000 0.194 165 E C 2.967 179.609 176.600 0.071 0.000 0.994 165 E CA 2.099 58.515 56.400 0.028 0.000 0.801 165 E CB -0.476 29.212 29.700 -0.019 0.000 0.743 165 E HN 0.981 nan 8.360 nan 0.000 0.453 166 A N 0.873 123.726 122.820 0.054 0.000 1.917 166 A HA -0.208 3.822 4.320 -0.485 0.000 0.219 166 A C 2.140 179.817 177.584 0.155 0.000 1.182 166 A CA 1.563 53.647 52.037 0.078 0.000 0.633 166 A CB -0.685 18.350 19.000 0.059 0.000 0.819 166 A HN 0.404 nan 8.150 nan 0.000 0.448 167 L N -1.155 120.148 121.223 0.134 0.000 2.109 167 L HA -0.121 3.928 4.340 -0.485 0.000 0.207 167 L C 2.359 179.267 176.870 0.063 0.000 1.086 167 L CA 2.454 57.347 54.840 0.088 0.000 0.760 167 L CB -0.726 41.357 42.059 0.041 0.000 0.910 167 L HN 0.625 nan 8.230 nan 0.000 0.437 168 H N -0.079 118.996 119.070 0.007 0.000 2.321 168 H HA -0.121 4.144 4.556 -0.485 0.000 0.300 168 H C 1.818 177.148 175.328 0.003 0.000 1.087 168 H CA 1.847 57.893 56.048 -0.004 0.000 1.319 168 H CB 0.279 30.036 29.762 -0.008 0.000 1.379 168 H HN 0.398 nan 8.280 nan 0.000 0.501 169 E N 0.580 120.909 120.200 0.216 0.000 2.118 169 E HA -0.107 3.952 4.350 -0.485 0.000 0.195 169 E C 2.545 179.186 176.600 0.068 0.000 0.992 169 E CA 1.225 57.714 56.400 0.148 0.000 0.804 169 E CB -0.353 29.411 29.700 0.106 0.000 0.741 169 E HN 0.477 nan 8.360 nan 0.000 0.458 170 V N 0.976 120.928 119.914 0.064 0.000 2.594 170 V HA -0.219 3.610 4.120 -0.485 0.000 0.253 170 V C 2.565 178.648 176.094 -0.018 0.000 1.069 170 V CA 1.130 63.455 62.300 0.041 0.000 1.082 170 V CB -1.012 30.841 31.823 0.050 0.000 0.680 170 V HN 0.125 nan 8.190 nan 0.000 0.469 171 L N 1.020 122.206 121.223 -0.062 0.000 2.043 171 L HA -0.222 3.827 4.340 -0.485 0.000 0.212 171 L C 2.906 179.734 176.870 -0.070 0.000 1.075 171 L CA 1.893 56.676 54.840 -0.095 0.000 0.752 171 L CB -0.971 40.989 42.059 -0.165 0.000 0.891 171 L HN 0.413 nan 8.230 nan 0.000 0.432 172 A N -0.087 122.701 122.820 -0.053 0.000 2.024 172 A HA -0.115 3.915 4.320 -0.485 0.000 0.220 172 A C 2.418 179.987 177.584 -0.024 0.000 1.164 172 A CA 1.615 53.633 52.037 -0.032 0.000 0.643 172 A CB -0.540 18.453 19.000 -0.011 0.000 0.806 172 A HN 0.438 nan 8.150 nan 0.000 0.451 173 A N -1.077 121.730 122.820 -0.020 0.000 2.167 173 A HA 0.198 4.227 4.320 -0.485 0.000 0.214 173 A C 0.992 178.555 177.584 -0.035 0.000 1.151 173 A CA 0.820 52.847 52.037 -0.018 0.000 0.735 173 A CB -0.374 18.624 19.000 -0.005 0.000 0.802 173 A HN 0.492 nan 8.150 nan 0.000 0.467 174 K N -1.023 119.348 120.400 -0.048 0.000 3.619 174 K HA -0.113 3.916 4.320 -0.485 0.000 0.275 174 K C -2.606 173.946 176.600 -0.081 0.000 0.993 174 K CA 0.495 56.745 56.287 -0.062 0.000 0.787 174 K CB -1.574 30.895 32.500 -0.051 0.000 1.431 174 K HN 0.481 nan 8.250 nan 0.000 0.451 175 P HA 0.010 nan 4.420 nan 0.000 0.272 175 P C 0.359 177.559 177.300 -0.167 0.000 1.240 175 P CA -0.142 62.884 63.100 -0.122 0.000 0.791 175 P CB 0.961 32.600 31.700 -0.102 0.000 0.978 176 S N -0.176 115.344 115.700 -0.300 0.000 2.387 176 S HA 0.015 4.194 4.470 -0.485 0.000 0.226 176 S C 0.464 174.990 174.600 -0.123 0.000 1.026 176 S CA 0.985 58.927 58.200 -0.431 0.000 0.972 176 S CB -0.464 61.921 63.200 -1.358 0.000 0.814 176 S HN 0.616 nan 8.310 nan 0.000 0.477 177 F N 1.543 121.367 119.950 -0.210 0.000 2.588 177 F HA 0.614 4.850 4.527 -0.486 0.000 0.314 177 F C -1.468 174.303 175.800 -0.048 0.000 1.134 177 F CA -1.626 56.362 58.000 -0.020 0.000 0.961 177 F CB 1.190 40.332 39.000 0.238 0.000 1.239 177 F HN 0.039 nan 8.300 nan 0.000 0.448 178 I N 2.771 122.859 120.570 -0.803 0.000 2.785 178 I HA 0.588 4.467 4.170 -0.485 0.000 0.302 178 I C -1.561 173.989 176.117 -0.945 0.000 1.069 178 I CA -0.922 59.978 61.300 -0.668 0.000 1.045 178 I CB 2.385 40.171 38.000 -0.357 0.000 1.236 178 I HN 0.735 nan 8.210 nan 0.000 0.429 179 K N 5.874 125.921 120.400 -0.589 0.000 2.920 179 K HA 0.466 4.495 4.320 -0.485 0.000 0.175 179 K C -2.809 173.650 176.600 -0.235 0.000 1.099 179 K CA -1.408 54.618 56.287 -0.435 0.000 0.939 179 K CB 1.210 33.536 32.500 -0.291 0.000 1.148 179 K HN 0.496 nan 8.250 nan 0.000 0.613 180 P HA 0.119 nan 4.420 nan 0.000 0.284 180 P C -1.004 176.191 177.300 -0.175 0.000 1.253 180 P CA -0.503 62.494 63.100 -0.171 0.000 0.800 180 P CB 0.886 32.483 31.700 -0.172 0.000 0.961 181 N N 1.167 119.782 118.700 -0.142 0.000 2.381 181 N HA -0.060 4.389 4.740 -0.485 0.000 0.254 181 N C 1.604 176.961 175.510 -0.256 0.000 1.264 181 N CA -0.207 52.754 53.050 -0.149 0.000 0.942 181 N CB -0.296 38.155 38.487 -0.060 0.000 1.190 181 N HN 0.463 nan 8.380 nan 0.000 0.495 182 H N -0.818 117.913 119.070 -0.564 0.000 2.422 182 H HA -0.164 4.102 4.556 -0.485 0.000 0.298 182 H C 0.682 175.762 175.328 -0.413 0.000 1.098 182 H CA 1.736 57.381 56.048 -0.672 0.000 1.315 182 H CB -0.609 28.554 29.762 -0.998 0.000 1.382 182 H HN 0.636 nan 8.280 nan 0.000 0.523 183 H N 1.169 119.816 119.070 -0.704 0.000 2.363 183 H HA -0.006 4.260 4.556 -0.485 0.000 0.301 183 H C 2.051 177.226 175.328 -0.254 0.000 1.074 183 H CA 1.295 57.060 56.048 -0.471 0.000 1.354 183 H CB 0.180 29.678 29.762 -0.441 0.000 1.397 183 H HN 0.609 nan 8.280 nan 0.000 0.516 184 E N 0.341 120.478 120.200 -0.106 0.000 2.106 184 E HA -0.121 3.939 4.350 -0.485 0.000 0.192 184 E C 2.171 178.706 176.600 -0.108 0.000 0.984 184 E CA 0.501 56.849 56.400 -0.086 0.000 0.806 184 E CB -0.017 29.634 29.700 -0.082 0.000 0.750 184 E HN 0.114 nan 8.360 nan 0.000 0.458 185 L N 0.813 121.943 121.223 -0.154 0.000 2.093 185 L HA -0.079 3.970 4.340 -0.485 0.000 0.208 185 L C 2.042 178.816 176.870 -0.160 0.000 1.085 185 L CA 1.639 56.384 54.840 -0.158 0.000 0.755 185 L CB -0.280 41.669 42.059 -0.184 0.000 0.904 185 L HN -0.110 nan 8.230 nan 0.000 0.435 186 S N -0.607 115.002 115.700 -0.151 0.000 2.383 186 S HA -0.186 3.993 4.470 -0.485 0.000 0.227 186 S C 1.863 176.405 174.600 -0.097 0.000 1.026 186 S CA 1.263 59.385 58.200 -0.131 0.000 0.981 186 S CB -0.308 62.846 63.200 -0.077 0.000 0.818 186 S HN 0.565 nan 8.310 nan 0.000 0.472 187 E N 0.626 120.784 120.200 -0.070 0.000 2.150 187 E HA -0.133 3.926 4.350 -0.485 0.000 0.193 187 E C 2.023 178.605 176.600 -0.031 0.000 0.985 187 E CA 0.725 57.099 56.400 -0.043 0.000 0.814 187 E CB -0.086 29.593 29.700 -0.034 0.000 0.752 187 E HN 0.338 nan 8.360 nan 0.000 0.466 188 L N 0.223 121.418 121.223 -0.047 0.000 2.109 188 L HA -0.062 3.987 4.340 -0.485 0.000 0.207 188 L C 2.118 178.975 176.870 -0.022 0.000 1.086 188 L CA 1.235 56.062 54.840 -0.021 0.000 0.760 188 L CB -0.128 41.895 42.059 -0.060 0.000 0.910 188 L HN 0.026 nan 8.230 nan 0.000 0.437 189 V N -1.098 118.762 119.914 -0.091 0.000 3.647 189 V HA 0.138 3.967 4.120 -0.485 0.000 0.279 189 V C 1.177 177.234 176.094 -0.063 0.000 1.314 189 V CA 0.815 63.055 62.300 -0.100 0.000 1.125 189 V CB -0.173 31.468 31.823 -0.303 0.000 0.907 189 V HN 0.722 nan 8.190 nan 0.000 0.434 190 S N 0.476 116.145 115.700 -0.051 0.000 3.561 190 S HA -0.179 4.000 4.470 -0.485 0.000 0.318 190 S C 0.054 174.637 174.600 -0.028 0.000 1.181 190 S CA 1.184 59.369 58.200 -0.025 0.000 0.916 190 S CB -1.162 62.040 63.200 0.003 0.000 0.966 190 S HN 0.806 nan 8.310 nan 0.000 0.550 191 K N 0.671 121.029 120.400 -0.071 0.000 2.469 191 K HA 0.478 4.507 4.320 -0.485 0.000 0.254 191 K C -2.999 173.572 176.600 -0.048 0.000 0.939 191 K CA -2.232 54.031 56.287 -0.041 0.000 0.812 191 K CB 2.319 34.811 32.500 -0.013 0.000 1.301 191 K HN -0.075 nan 8.250 nan 0.000 0.433 192 P HA 0.289 nan 4.420 nan 0.000 0.279 192 P C -0.771 176.558 177.300 0.050 0.000 1.239 192 P CA -0.096 63.021 63.100 0.029 0.000 0.789 192 P CB 0.800 32.530 31.700 0.050 0.000 0.933 193 I N 2.136 122.747 120.570 0.069 0.000 2.478 193 I HA 0.374 4.253 4.170 -0.485 0.000 0.287 193 I C 0.621 176.881 176.117 0.238 0.000 1.042 193 I CA -0.632 60.754 61.300 0.142 0.000 1.067 193 I CB 2.121 40.190 38.000 0.116 0.000 1.233 193 I HN 0.339 nan 8.210 nan 0.000 0.431 194 A N 3.865 126.824 122.820 0.232 0.000 2.226 194 A HA 0.347 4.376 4.320 -0.485 0.000 0.207 194 A C 0.667 178.332 177.584 0.134 0.000 1.293 194 A CA 0.322 52.491 52.037 0.220 0.000 0.968 194 A CB 0.373 19.451 19.000 0.131 0.000 1.044 194 A HN 0.646 nan 8.150 nan 0.000 0.493 195 S N -1.204 114.520 115.700 0.040 0.000 2.751 195 S HA 0.598 4.778 4.470 -0.485 0.000 0.310 195 S C 0.751 175.034 174.600 -0.529 0.000 1.128 195 S CA -0.519 57.514 58.200 -0.279 0.000 0.931 195 S CB 0.556 63.651 63.200 -0.175 0.000 1.177 195 S HN -0.012 nan 8.310 nan 0.000 0.530 196 I N 0.783 120.908 120.570 -0.741 0.000 2.315 196 I HA -0.057 3.822 4.170 -0.485 0.000 0.248 196 I C 2.267 178.270 176.117 -0.189 0.000 1.117 196 I CA 1.390 62.332 61.300 -0.597 0.000 1.404 196 I CB -1.757 35.957 38.000 -0.477 0.000 1.071 196 I HN 0.664 nan 8.210 nan 0.000 0.419 197 E N 1.121 121.229 120.200 -0.153 0.000 2.077 197 E HA -0.182 3.877 4.350 -0.485 0.000 0.193 197 E C 1.808 178.414 176.600 0.009 0.000 0.989 197 E CA 1.007 57.371 56.400 -0.059 0.000 0.800 197 E CB -0.282 29.382 29.700 -0.061 0.000 0.746 197 E HN 0.349 nan 8.360 nan 0.000 0.452 198 D N -0.345 120.078 120.400 0.038 0.000 2.182 198 D HA -0.119 4.230 4.640 -0.485 0.000 0.201 198 D C 1.601 178.030 176.300 0.215 0.000 0.986 198 D CA 1.440 55.512 54.000 0.121 0.000 0.847 198 D CB -0.132 40.752 40.800 0.139 0.000 0.942 198 D HN 0.225 nan 8.370 nan 0.000 0.467 199 A N 0.329 123.289 122.820 0.234 0.000 2.030 199 A HA 0.009 4.038 4.320 -0.485 0.000 0.215 199 A C 2.122 179.814 177.584 0.180 0.000 1.164 199 A CA 0.424 52.624 52.037 0.272 0.000 0.697 199 A CB -0.387 18.841 19.000 0.379 0.000 0.827 199 A HN 0.269 nan 8.150 nan 0.000 0.457 200 I N 0.876 121.504 120.570 0.097 0.000 2.151 200 I HA -0.151 3.728 4.170 -0.485 0.000 0.243 200 I C -0.464 175.648 176.117 -0.008 0.000 1.080 200 I CA 2.344 63.663 61.300 0.033 0.000 1.339 200 I CB -1.049 36.954 38.000 0.006 0.000 1.039 200 I HN 0.182 nan 8.210 nan 0.000 0.409 201 P HA -0.209 nan 4.420 nan 0.000 0.217 201 P C 1.370 178.555 177.300 -0.191 0.000 1.150 201 P CA 1.976 64.983 63.100 -0.155 0.000 0.832 201 P CB -0.498 31.055 31.700 -0.245 0.000 0.787 202 H N -0.271 118.792 119.070 -0.013 0.000 2.326 202 H HA -0.033 4.232 4.556 -0.484 0.000 0.301 202 H C 2.275 177.576 175.328 -0.045 0.000 1.081 202 H CA 1.026 57.059 56.048 -0.025 0.000 1.334 202 H CB -0.979 28.771 29.762 -0.019 0.000 1.385 202 H HN -0.051 nan 8.280 nan 0.000 0.504 203 V N 1.617 121.574 119.914 0.072 0.000 2.324 203 V HA -0.287 3.542 4.120 -0.485 0.000 0.250 203 V C 2.472 178.539 176.094 -0.046 0.000 1.060 203 V CA 1.811 64.101 62.300 -0.016 0.000 1.042 203 V CB -0.529 31.270 31.823 -0.039 0.000 0.650 203 V HN 0.447 nan 8.190 nan 0.000 0.450 204 Q N -0.713 119.063 119.800 -0.041 0.000 2.170 204 Q HA -0.240 3.809 4.340 -0.485 0.000 0.203 204 Q C 2.454 178.428 176.000 -0.044 0.000 0.976 204 Q CA 1.651 57.426 55.803 -0.047 0.000 0.858 204 Q CB -0.231 28.480 28.738 -0.044 0.000 0.907 204 Q HN 0.584 nan 8.270 nan 0.000 0.433 205 R N 0.628 121.103 120.500 -0.040 0.000 2.115 205 R HA -0.062 3.987 4.340 -0.485 0.000 0.226 205 R C 2.052 178.331 176.300 -0.035 0.000 1.100 205 R CA 0.601 56.681 56.100 -0.034 0.000 0.980 205 R CB 0.003 30.286 30.300 -0.027 0.000 0.875 205 R HN 0.211 nan 8.270 nan 0.000 0.445 206 L N 0.544 121.743 121.223 -0.039 0.000 2.056 206 L HA -0.159 3.890 4.340 -0.485 0.000 0.207 206 L C 2.327 179.158 176.870 -0.065 0.000 1.078 206 L CA 0.756 55.561 54.840 -0.058 0.000 0.749 206 L CB -0.348 41.667 42.059 -0.073 0.000 0.901 206 L HN 0.229 nan 8.230 nan 0.000 0.433 207 I N 0.277 120.806 120.570 -0.069 0.000 2.226 207 I HA -0.199 3.680 4.170 -0.485 0.000 0.245 207 I C 2.594 178.686 176.117 -0.042 0.000 1.100 207 I CA 1.817 63.079 61.300 -0.063 0.000 1.374 207 I CB -1.781 36.178 38.000 -0.067 0.000 1.057 207 I HN 0.263 nan 8.210 nan 0.000 0.413 208 G N 0.326 109.104 108.800 -0.037 0.000 2.471 208 G HA2 -0.179 3.491 3.960 -0.485 0.000 0.219 208 G HA3 -0.179 3.491 3.960 -0.485 0.000 0.219 208 G C 1.370 176.253 174.900 -0.028 0.000 1.125 208 G CA 0.078 45.162 45.100 -0.027 0.000 0.775 208 G HN 0.467 nan 8.290 nan 0.000 0.548 209 E N -0.264 119.914 120.200 -0.036 0.000 2.494 209 E HA 0.289 4.348 4.350 -0.485 0.000 0.193 209 E C 1.708 178.285 176.600 -0.040 0.000 1.074 209 E CA 0.202 56.580 56.400 -0.037 0.000 0.867 209 E CB 0.073 29.745 29.700 -0.045 0.000 0.924 209 E HN 0.413 nan 8.360 nan 0.000 0.502 210 G N 1.015 109.792 108.800 -0.038 0.000 2.218 210 G HA2 -0.222 3.447 3.960 -0.485 0.000 0.216 210 G HA3 -0.222 3.447 3.960 -0.485 0.000 0.216 210 G C 0.103 174.974 174.900 -0.048 0.000 0.994 210 G CA -0.547 44.531 45.100 -0.037 0.000 0.637 210 G HN 0.120 nan 8.290 nan 0.000 0.505 211 I N 1.887 122.421 120.570 -0.060 0.000 2.471 211 I HA 0.279 4.158 4.170 -0.485 0.000 0.286 211 I C 1.501 177.585 176.117 -0.055 0.000 1.079 211 I CA 0.163 61.419 61.300 -0.074 0.000 1.398 211 I CB 1.502 39.443 38.000 -0.098 0.000 1.403 211 I HN 0.377 nan 8.210 nan 0.000 0.530 212 E N 3.930 124.107 120.200 -0.037 0.000 2.152 212 E HA -0.039 4.021 4.350 -0.485 0.000 0.192 212 E C -0.289 176.347 176.600 0.061 0.000 0.983 212 E CA 0.683 57.094 56.400 0.018 0.000 0.818 212 E CB 0.420 30.137 29.700 0.028 0.000 0.758 212 E HN 0.738 nan 8.360 nan 0.000 0.467 213 S N -0.804 114.932 115.700 0.060 0.000 2.547 213 S HA 0.585 4.765 4.470 -0.485 0.000 0.270 213 S C -0.770 173.768 174.600 -0.104 0.000 1.150 213 S CA -0.979 57.246 58.200 0.042 0.000 0.850 213 S CB 1.545 65.034 63.200 0.481 0.000 1.118 213 S HN 0.160 nan 8.310 nan 0.000 0.461 214 I N 1.325 121.672 120.570 -0.372 0.000 2.752 214 I HA 0.515 4.394 4.170 -0.485 0.000 0.295 214 I C -1.877 174.019 176.117 -0.367 0.000 1.219 214 I CA -0.735 60.314 61.300 -0.419 0.000 1.030 214 I CB 2.228 40.031 38.000 -0.329 0.000 1.259 214 I HN 0.599 nan 8.210 nan 0.000 0.423 215 L N 7.447 128.490 121.223 -0.301 0.000 2.406 215 L HA 0.610 4.659 4.340 -0.485 0.000 0.270 215 L C -1.272 175.523 176.870 -0.125 0.000 0.982 215 L CA -0.395 54.414 54.840 -0.052 0.000 0.843 215 L CB 1.669 43.814 42.059 0.143 0.000 1.225 215 L HN 0.302 nan 8.230 nan 0.000 0.412 216 V N 3.562 123.433 119.914 -0.072 0.000 2.370 216 V HA 0.550 4.379 4.120 -0.485 0.000 0.283 216 V C 0.391 176.419 176.094 -0.110 0.000 1.023 216 V CA -0.481 61.731 62.300 -0.147 0.000 0.857 216 V CB 1.320 33.025 31.823 -0.197 0.000 0.985 216 V HN 0.817 nan 8.190 nan 0.000 0.443 217 S N 3.974 119.584 115.700 -0.151 0.000 2.562 217 S HA 0.613 4.792 4.470 -0.485 0.000 0.275 217 S C -0.246 174.223 174.600 -0.220 0.000 1.281 217 S CA -0.205 57.963 58.200 -0.052 0.000 1.045 217 S CB 0.589 63.787 63.200 -0.004 0.000 0.962 217 S HN 0.581 nan 8.310 nan 0.000 0.503 218 F N 2.002 121.920 119.950 -0.054 0.000 2.879 218 F HA 0.480 4.717 4.527 -0.484 0.000 0.354 218 F C 1.081 176.776 175.800 -0.175 0.000 1.291 218 F CA 0.147 57.983 58.000 -0.275 0.000 1.238 218 F CB -0.653 38.189 39.000 -0.263 0.000 1.005 218 F HN 0.872 nan 8.300 nan 0.000 0.508 219 A N 0.516 123.379 122.820 0.073 0.000 5.684 219 A HA -0.291 3.738 4.320 -0.485 0.000 0.306 219 A C 2.056 179.693 177.584 0.088 0.000 1.885 219 A CA 1.103 53.190 52.037 0.084 0.000 0.721 219 A CB -1.554 17.509 19.000 0.105 0.000 1.295 219 A HN 0.899 nan 8.150 nan 0.000 0.386 220 G N -0.874 107.974 108.800 0.081 0.000 2.780 220 G HA2 0.127 3.796 3.960 -0.485 0.000 0.205 220 G HA3 0.127 3.796 3.960 -0.485 0.000 0.205 220 G C 0.623 175.574 174.900 0.085 0.000 1.158 220 G CA 1.510 46.661 45.100 0.085 0.000 0.812 220 G HN 0.843 nan 8.290 nan 0.000 0.521 221 D N -0.042 120.413 120.400 0.092 0.000 2.462 221 D HA 0.330 4.679 4.640 -0.485 0.000 0.221 221 D C 1.339 177.740 176.300 0.168 0.000 1.173 221 D CA 0.766 54.814 54.000 0.080 0.000 0.831 221 D CB 0.336 41.143 40.800 0.012 0.000 1.001 221 D HN 0.353 nan 8.370 nan 0.000 0.499 222 G N 0.536 109.454 108.800 0.197 0.000 2.587 222 G HA2 0.173 3.842 3.960 -0.485 0.000 0.212 222 G HA3 0.173 3.842 3.960 -0.485 0.000 0.212 222 G C -0.800 174.254 174.900 0.257 0.000 1.327 222 G CA -0.334 44.906 45.100 0.234 0.000 0.898 222 G HN 0.585 nan 8.290 nan 0.000 0.551 223 A N -1.382 121.553 122.820 0.191 0.000 2.549 223 A HA 0.894 4.923 4.320 -0.485 0.000 0.297 223 A C -1.012 176.729 177.584 0.260 0.000 1.061 223 A CA 0.204 52.391 52.037 0.250 0.000 0.690 223 A CB 1.982 21.067 19.000 0.141 0.000 1.287 223 A HN 2.332 nan 8.150 nan 0.000 0.402 224 L N 1.334 122.739 121.223 0.304 0.000 2.341 224 L HA 0.887 4.937 4.340 -0.485 0.000 0.278 224 L C -1.427 175.489 176.870 0.077 0.000 1.005 224 L CA -0.518 54.446 54.840 0.206 0.000 0.818 224 L CB 1.260 43.479 42.059 0.267 0.000 1.259 224 L HN 0.671 nan 8.230 nan 0.000 0.418 225 F N 4.951 124.734 119.950 -0.278 0.000 2.518 225 F HA 0.850 5.085 4.527 -0.485 0.000 0.323 225 F C -0.709 174.841 175.800 -0.416 0.000 1.129 225 F CA -0.297 57.473 58.000 -0.384 0.000 0.920 225 F CB 1.616 40.268 39.000 -0.580 0.000 1.160 225 F HN 0.729 nan 8.300 nan 0.000 0.440 226 A N 3.762 125.938 122.820 -1.073 0.000 2.386 226 A HA 0.831 4.860 4.320 -0.485 0.000 0.311 226 A C -1.141 175.941 177.584 -0.837 0.000 1.068 226 A CA -0.154 51.462 52.037 -0.701 0.000 0.743 226 A CB 1.413 20.202 19.000 -0.352 0.000 1.258 226 A HN 1.075 nan 8.150 nan 0.000 0.429 227 S N 0.204 115.700 115.700 -0.341 0.000 2.588 227 S HA 0.662 4.841 4.470 -0.485 0.000 0.275 227 S C 0.629 175.227 174.600 -0.003 0.000 1.130 227 S CA 0.007 58.149 58.200 -0.097 0.000 0.855 227 S CB 1.468 64.792 63.200 0.206 0.000 1.116 227 S HN 1.966 nan 8.310 nan 0.000 0.472 228 A N 0.253 123.089 122.820 0.026 0.000 2.225 228 A HA 0.237 4.266 4.320 -0.485 0.000 0.215 228 A C 1.924 179.546 177.584 0.062 0.000 1.164 228 A CA 1.712 53.767 52.037 0.030 0.000 0.710 228 A CB -1.455 17.564 19.000 0.031 0.000 0.780 228 A HN 1.248 nan 8.150 nan 0.000 0.473 229 E N -0.939 119.323 120.200 0.105 0.000 2.318 229 E HA 0.417 4.476 4.350 -0.485 0.000 0.193 229 E C 0.983 177.674 176.600 0.152 0.000 0.998 229 E CA 1.101 57.580 56.400 0.131 0.000 0.859 229 E CB -0.270 29.532 29.700 0.169 0.000 0.812 229 E HN 1.471 nan 8.360 nan 0.000 0.492 233 H N 0.258 119.543 119.070 0.358 0.000 2.676 233 H HA 0.946 5.211 4.556 -0.485 0.000 0.352 233 H C -1.668 173.842 175.328 0.304 0.000 1.193 233 H CA -0.843 55.342 56.048 0.228 0.000 1.243 233 H CB 2.122 31.949 29.762 0.108 0.000 1.751 233 H HN 0.730 nan 8.280 nan 0.000 0.567 234 V N 3.029 122.421 119.914 -0.871 0.000 3.000 234 V HA 0.219 4.048 4.120 -0.485 0.000 0.300 234 V C -0.797 174.933 176.094 -0.607 0.000 1.251 234 V CA -1.212 60.807 62.300 -0.467 0.000 0.972 234 V CB 2.121 33.918 31.823 -0.043 0.000 1.065 234 V HN 0.874 nan 8.190 nan 0.000 0.431 235 N N 0.878 119.440 118.700 -0.229 0.000 2.476 235 N HA 0.674 5.123 4.740 -0.485 0.000 0.276 235 N C -0.742 174.782 175.510 0.024 0.000 1.204 235 N CA -0.409 52.624 53.050 -0.028 0.000 0.974 235 N CB 2.186 40.715 38.487 0.069 0.000 1.204 235 N HN 0.423 nan 8.380 nan 0.000 0.543 236 V N 2.470 122.428 119.914 0.073 0.000 2.481 236 V HA 0.202 4.031 4.120 -0.485 0.000 0.286 236 V C -1.058 175.113 176.094 0.128 0.000 1.042 236 V CA -1.280 61.079 62.300 0.098 0.000 0.928 236 V CB 1.593 33.482 31.823 0.110 0.000 0.986 236 V HN 0.628 nan 8.190 nan 0.000 0.462 237 P HA -0.139 nan 4.420 nan 0.000 0.222 237 P C 0.496 177.866 177.300 0.116 0.000 1.142 237 P CA 1.233 64.420 63.100 0.145 0.000 0.788 237 P CB 0.157 31.977 31.700 0.199 0.000 0.767 238 S N -1.490 114.342 115.700 0.218 0.000 3.339 238 S HA 0.153 4.332 4.470 -0.485 0.000 0.856 238 S C -0.043 174.490 174.600 -0.111 0.000 1.139 238 S CA 0.560 58.843 58.200 0.138 0.000 1.044 238 S CB -1.280 61.950 63.200 0.049 0.000 0.721 238 S HN 0.854 nan 8.310 nan 0.000 0.267 239 G N 1.367 110.092 108.800 -0.124 0.000 2.336 239 G HA2 0.576 4.245 3.960 -0.485 0.000 0.300 239 G HA3 0.576 4.245 3.960 -0.485 0.000 0.300 239 G C -0.833 174.012 174.900 -0.092 0.000 1.375 239 G CA 0.592 45.396 45.100 -0.495 0.000 0.885 239 G HN 1.813 nan 8.290 nan 0.000 0.599 240 E N -0.663 119.472 120.200 -0.108 0.000 2.265 240 E HA 0.519 4.579 4.350 -0.485 0.000 0.272 240 E C 0.451 177.236 176.600 0.309 0.000 1.067 240 E CA -0.021 56.432 56.400 0.088 0.000 0.900 240 E CB 1.470 31.183 29.700 0.020 0.000 1.017 240 E HN 2.047 nan 8.360 nan 0.000 0.431 241 V N 5.301 125.389 119.914 0.290 0.000 2.387 241 V HA 0.202 4.031 4.120 -0.485 0.000 0.260 241 V C 0.904 177.057 176.094 0.098 0.000 1.054 241 V CA -0.226 62.202 62.300 0.213 0.000 0.967 241 V CB 0.652 32.519 31.823 0.073 0.000 1.036 241 V HN 0.831 nan 8.190 nan 0.000 0.481 242 R N 4.547 125.101 120.500 0.089 0.000 2.275 242 R HA 0.231 4.280 4.340 -0.485 0.000 0.199 242 R C 0.519 176.804 176.300 -0.025 0.000 0.989 242 R CA 0.216 56.333 56.100 0.029 0.000 1.016 242 R CB -0.131 30.188 30.300 0.033 0.000 0.918 242 R HN 0.786 nan 8.270 nan 0.000 0.473 243 N N -0.583 118.082 118.700 -0.057 0.000 2.710 243 N HA 0.029 4.478 4.740 -0.485 0.000 0.257 243 N C -1.491 173.945 175.510 -0.123 0.000 1.327 243 N CA -0.123 52.863 53.050 -0.106 0.000 0.861 243 N CB 2.002 40.387 38.487 -0.169 0.000 1.532 243 N HN -0.078 nan 8.380 nan 0.000 0.499 244 S N -0.197 115.433 115.700 -0.116 0.000 2.630 244 S HA 0.199 4.378 4.470 -0.485 0.000 0.173 244 S C -0.095 174.460 174.600 -0.075 0.000 1.048 244 S CA -0.349 57.794 58.200 -0.095 0.000 1.172 244 S CB -1.138 62.027 63.200 -0.058 0.000 1.638 244 S HN 0.507 nan 8.310 nan 0.000 0.429 245 V N -2.063 117.790 119.914 -0.102 0.000 3.070 245 V HA 0.860 4.689 4.120 -0.485 0.000 0.345 245 V C 0.763 176.887 176.094 0.050 0.000 1.403 245 V CA 0.202 62.481 62.300 -0.036 0.000 1.155 245 V CB 0.052 31.852 31.823 -0.039 0.000 1.140 245 V HN 1.079 nan 8.190 nan 0.000 0.505 246 G N -0.541 108.290 108.800 0.051 0.000 4.571 246 G HA2 0.384 4.053 3.960 -0.485 0.000 0.226 246 G HA3 0.384 4.053 3.960 -0.485 0.000 0.226 246 G C 0.528 175.534 174.900 0.177 0.000 1.529 246 G CA 0.402 45.634 45.100 0.220 0.000 1.161 246 G HN 0.778 nan 8.290 nan 0.000 0.572 247 A N -0.037 122.810 122.820 0.044 0.000 1.975 247 A HA 0.459 4.488 4.320 -0.485 0.000 0.215 247 A C 2.464 180.068 177.584 0.033 0.000 1.170 247 A CA 2.370 54.411 52.037 0.008 0.000 0.656 247 A CB -0.352 18.608 19.000 -0.067 0.000 0.821 247 A HN 1.111 nan 8.150 nan 0.000 0.449 248 G N -0.144 108.680 108.800 0.041 0.000 2.421 248 G HA2 -0.148 3.521 3.960 -0.485 0.000 0.217 248 G HA3 -0.148 3.521 3.960 -0.485 0.000 0.217 248 G C 1.036 175.977 174.900 0.069 0.000 1.143 248 G CA 1.044 46.170 45.100 0.044 0.000 0.784 248 G HN 0.443 nan 8.290 nan 0.000 0.541 249 D N 0.797 121.250 120.400 0.087 0.000 2.178 249 D HA -0.045 4.304 4.640 -0.485 0.000 0.202 249 D C 2.651 179.009 176.300 0.097 0.000 0.974 249 D CA 0.845 54.901 54.000 0.093 0.000 0.841 249 D CB -0.080 40.780 40.800 0.101 0.000 0.953 249 D HN 0.214 nan 8.370 nan 0.000 0.478 250 S N 0.076 115.844 115.700 0.113 0.000 2.383 250 S HA -0.077 4.102 4.470 -0.485 0.000 0.227 250 S C 2.324 176.971 174.600 0.078 0.000 1.026 250 S CA 0.300 58.559 58.200 0.099 0.000 0.981 250 S CB 0.027 63.292 63.200 0.109 0.000 0.818 250 S HN 0.081 nan 8.310 nan 0.000 0.472 251 V N 1.385 121.347 119.914 0.080 0.000 2.295 251 V HA -0.146 3.683 4.120 -0.485 0.000 0.246 251 V C 2.299 178.490 176.094 0.161 0.000 1.049 251 V CA 1.485 63.846 62.300 0.101 0.000 1.024 251 V CB -0.805 31.074 31.823 0.094 0.000 0.648 251 V HN 0.335 nan 8.190 nan 0.000 0.447 252 V N 0.396 120.409 119.914 0.165 0.000 2.332 252 V HA -0.284 3.545 4.120 -0.485 0.000 0.248 252 V C 2.713 178.907 176.094 0.167 0.000 1.055 252 V CA 2.139 64.566 62.300 0.211 0.000 1.038 252 V CB -1.188 30.745 31.823 0.183 0.000 0.651 252 V HN 0.567 nan 8.190 nan 0.000 0.450 253 A N 0.443 123.329 122.820 0.110 0.000 1.902 253 A HA -0.067 3.962 4.320 -0.485 0.000 0.217 253 A C 2.437 180.069 177.584 0.080 0.000 1.181 253 A CA 1.891 53.967 52.037 0.065 0.000 0.623 253 A CB -1.246 17.779 19.000 0.042 0.000 0.818 253 A HN 0.524 nan 8.150 nan 0.000 0.443 254 G N -1.207 107.674 108.800 0.136 0.000 2.446 254 G HA2 -0.249 3.420 3.960 -0.485 0.000 0.217 254 G HA3 -0.249 3.420 3.960 -0.485 0.000 0.217 254 G C 1.460 176.522 174.900 0.269 0.000 1.168 254 G CA 1.196 46.445 45.100 0.248 0.000 0.771 254 G HN 0.434 nan 8.290 nan 0.000 0.551 255 F N 1.194 121.157 119.950 0.020 0.000 2.095 255 F HA 0.014 4.250 4.527 -0.485 0.000 0.298 255 F C 2.529 178.200 175.800 -0.215 0.000 1.104 255 F CA 1.249 59.179 58.000 -0.116 0.000 1.232 255 F CB -0.237 38.620 39.000 -0.237 0.000 0.987 255 F HN 0.037 nan 8.300 nan 0.000 0.475 256 L N -0.630 120.523 121.223 -0.116 0.000 2.093 256 L HA -0.142 3.907 4.340 -0.485 0.000 0.208 256 L C 2.718 179.360 176.870 -0.379 0.000 1.085 256 L CA 0.995 55.675 54.840 -0.268 0.000 0.755 256 L CB -1.160 40.831 42.059 -0.114 0.000 0.904 256 L HN 0.201 nan 8.230 nan 0.000 0.435 257 A N 0.207 122.805 122.820 -0.370 0.000 1.902 257 A HA -0.146 3.883 4.320 -0.485 0.000 0.217 257 A C 2.540 179.746 177.584 -0.630 0.000 1.181 257 A CA 1.678 53.281 52.037 -0.723 0.000 0.623 257 A CB -0.625 18.083 19.000 -0.487 0.000 0.818 257 A HN 0.384 nan 8.150 nan 0.000 0.443 258 A N -0.286 122.231 122.820 -0.506 0.000 1.898 258 A HA -0.011 4.019 4.320 -0.485 0.000 0.216 258 A C 2.157 179.452 177.584 -0.482 0.000 1.181 258 A CA 1.414 53.111 52.037 -0.566 0.000 0.620 258 A CB -0.566 18.117 19.000 -0.530 0.000 0.819 258 A HN 0.467 nan 8.150 nan 0.000 0.442 259 L N -0.795 120.099 121.223 -0.547 0.000 2.083 259 L HA -0.214 3.835 4.340 -0.485 0.000 0.209 259 L C 2.887 179.544 176.870 -0.355 0.000 1.083 259 L CA 1.076 55.609 54.840 -0.511 0.000 0.752 259 L CB -0.536 41.124 42.059 -0.665 0.000 0.899 259 L HN 0.388 nan 8.230 nan 0.000 0.433 260 Q N 0.454 120.060 119.800 -0.323 0.000 2.096 260 Q HA -0.228 3.821 4.340 -0.485 0.000 0.204 260 Q C 1.760 177.695 176.000 -0.109 0.000 0.982 260 Q CA 1.466 57.169 55.803 -0.166 0.000 0.850 260 Q CB -0.321 28.386 28.738 -0.052 0.000 0.901 260 Q HN 0.578 nan 8.270 nan 0.000 0.422 261 E N -0.541 119.574 120.200 -0.140 0.000 2.520 261 E HA 0.015 4.074 4.350 -0.485 0.000 0.201 261 E C 0.842 177.352 176.600 -0.151 0.000 1.122 261 E CA 0.331 56.657 56.400 -0.123 0.000 0.896 261 E CB -0.197 29.395 29.700 -0.180 0.000 0.891 261 E HN 0.546 nan 8.360 nan 0.000 0.533 262 G N 1.574 110.274 108.800 -0.166 0.000 2.205 262 G HA2 -0.348 3.321 3.960 -0.485 0.000 0.261 262 G HA3 -0.348 3.321 3.960 -0.485 0.000 0.261 262 G C 0.309 175.111 174.900 -0.164 0.000 0.980 262 G CA 0.369 45.380 45.100 -0.147 0.000 0.632 262 G HN 0.250 nan 8.290 nan 0.000 0.533 263 K N 1.114 121.388 120.400 -0.210 0.000 2.234 263 K HA 0.449 4.478 4.320 -0.485 0.000 0.251 263 K C 1.212 177.690 176.600 -0.204 0.000 1.011 263 K CA 0.456 56.621 56.287 -0.203 0.000 0.889 263 K CB 0.411 32.762 32.500 -0.249 0.000 1.011 263 K HN 0.520 nan 8.250 nan 0.000 0.505 264 S N 0.469 116.077 115.700 -0.154 0.000 2.632 264 S HA 0.160 4.339 4.470 -0.485 0.000 0.271 264 S C 1.385 175.901 174.600 -0.141 0.000 1.260 264 S CA -0.774 57.358 58.200 -0.112 0.000 1.010 264 S CB 0.604 63.779 63.200 -0.043 0.000 0.965 264 S HN 0.569 nan 8.310 nan 0.000 0.534 265 L N 1.064 122.252 121.223 -0.058 0.000 2.021 265 L HA -0.257 3.792 4.340 -0.485 0.000 0.215 265 L C 2.855 179.713 176.870 -0.019 0.000 1.074 265 L CA 2.364 57.221 54.840 0.027 0.000 0.760 265 L CB -0.923 41.340 42.059 0.339 0.000 0.889 265 L HN 0.923 nan 8.230 nan 0.000 0.433 266 E N -0.551 119.685 120.200 0.059 0.000 2.047 266 E HA -0.217 3.843 4.350 -0.485 0.000 0.191 266 E C 1.537 178.128 176.600 -0.014 0.000 0.987 266 E CA 1.332 57.793 56.400 0.101 0.000 0.799 266 E CB -0.397 29.428 29.700 0.209 0.000 0.752 266 E HN 0.382 nan 8.360 nan 0.000 0.449 267 D N 1.199 121.559 120.400 -0.066 0.000 2.263 267 D HA -0.093 4.256 4.640 -0.485 0.000 0.208 267 D C 1.853 178.099 176.300 -0.090 0.000 0.971 267 D CA 1.416 55.360 54.000 -0.093 0.000 0.867 267 D CB -0.175 40.561 40.800 -0.106 0.000 0.929 267 D HN 0.373 nan 8.370 nan 0.000 0.492 268 A N 0.315 123.052 122.820 -0.138 0.000 2.016 268 A HA -0.037 3.992 4.320 -0.485 0.000 0.217 268 A C 2.419 180.067 177.584 0.107 0.000 1.162 268 A CA 0.456 52.395 52.037 -0.163 0.000 0.662 268 A CB -0.407 18.218 19.000 -0.625 0.000 0.812 268 A HN 0.118 nan 8.150 nan 0.000 0.450 269 V N 0.802 120.800 119.914 0.140 0.000 2.278 269 V HA -0.232 3.597 4.120 -0.485 0.000 0.251 269 V C -0.011 176.194 176.094 0.185 0.000 1.062 269 V CA 2.708 65.115 62.300 0.179 0.000 1.038 269 V CB -1.817 30.076 31.823 0.117 0.000 0.646 269 V HN 0.380 nan 8.190 nan 0.000 0.447 270 P HA -0.201 nan 4.420 nan 0.000 0.215 270 P C 1.761 179.147 177.300 0.144 0.000 1.157 270 P CA 1.607 64.780 63.100 0.123 0.000 0.874 270 P CB -0.157 31.596 31.700 0.087 0.000 0.790 271 F N 0.154 120.116 119.950 0.020 0.000 2.186 271 F HA -0.118 4.118 4.527 -0.485 0.000 0.299 271 F C 2.206 178.029 175.800 0.039 0.000 1.090 271 F CA 1.435 59.442 58.000 0.012 0.000 1.307 271 F CB -0.765 38.217 39.000 -0.030 0.000 1.019 271 F HN -0.157 nan 8.300 nan 0.000 0.489 272 A N -0.425 122.532 122.820 0.229 0.000 1.873 272 A HA -0.109 3.920 4.320 -0.485 0.000 0.215 272 A C 2.287 179.908 177.584 0.062 0.000 1.186 272 A CA 1.852 53.991 52.037 0.170 0.000 0.616 272 A CB -1.322 17.855 19.000 0.295 0.000 0.823 272 A HN 0.203 nan 8.150 nan 0.000 0.442 273 V N 0.097 120.055 119.914 0.073 0.000 2.332 273 V HA -0.279 3.550 4.120 -0.485 0.000 0.248 273 V C 3.057 179.141 176.094 -0.018 0.000 1.055 273 V CA 2.016 64.338 62.300 0.037 0.000 1.038 273 V CB -1.347 30.508 31.823 0.054 0.000 0.651 273 V HN 0.617 nan 8.190 nan 0.000 0.450 274 A N 0.048 122.839 122.820 -0.049 0.000 1.908 274 A HA -0.143 3.886 4.320 -0.485 0.000 0.218 274 A C 2.443 179.940 177.584 -0.145 0.000 1.181 274 A CA 2.183 54.166 52.037 -0.091 0.000 0.627 274 A CB -0.822 18.095 19.000 -0.139 0.000 0.818 274 A HN 0.591 nan 8.150 nan 0.000 0.445 275 A N -0.508 122.181 122.820 -0.219 0.000 1.902 275 A HA 0.102 4.131 4.320 -0.485 0.000 0.217 275 A C 2.409 179.938 177.584 -0.091 0.000 1.181 275 A CA 1.992 53.916 52.037 -0.187 0.000 0.623 275 A CB -1.379 17.511 19.000 -0.184 0.000 0.818 275 A HN 0.731 nan 8.150 nan 0.000 0.443 276 G N -0.865 107.892 108.800 -0.071 0.000 2.421 276 G HA2 -0.143 3.526 3.960 -0.485 0.000 0.216 276 G HA3 -0.143 3.526 3.960 -0.485 0.000 0.216 276 G C 1.851 176.645 174.900 -0.177 0.000 1.171 276 G CA 1.293 46.349 45.100 -0.073 0.000 0.775 276 G HN 0.483 nan 8.290 nan 0.000 0.543 277 S N 1.032 116.605 115.700 -0.210 0.000 2.356 277 S HA -0.012 4.167 4.470 -0.485 0.000 0.223 277 S C 2.828 177.122 174.600 -0.510 0.000 1.032 277 S CA 1.225 59.153 58.200 -0.453 0.000 1.005 277 S CB -0.472 62.629 63.200 -0.166 0.000 0.867 277 S HN 0.600 nan 8.310 nan 0.000 0.449 278 A N 1.384 124.120 122.820 -0.141 0.000 1.873 278 A HA -0.188 3.841 4.320 -0.485 0.000 0.218 278 A C 2.339 179.885 177.584 -0.064 0.000 1.193 278 A CA 2.363 54.398 52.037 -0.004 0.000 0.629 278 A CB -1.527 17.468 19.000 -0.008 0.000 0.826 278 A HN 0.500 nan 8.150 nan 0.000 0.447 279 T N 0.190 114.681 114.554 -0.105 0.000 2.788 279 T HA 0.023 4.082 4.350 -0.485 0.000 0.268 279 T C 2.116 176.683 174.700 -0.221 0.000 1.044 279 T CA 1.431 63.459 62.100 -0.119 0.000 1.139 279 T CB -0.421 68.417 68.868 -0.050 0.000 0.867 279 T HN 0.626 nan 8.240 nan 0.000 0.454 280 A N 0.597 123.211 122.820 -0.344 0.000 2.070 280 A HA 0.055 4.084 4.320 -0.485 0.000 0.220 280 A C 1.586 178.966 177.584 -0.341 0.000 1.159 280 A CA 1.088 52.872 52.037 -0.422 0.000 0.656 280 A CB -0.654 17.980 19.000 -0.611 0.000 0.800 280 A HN 0.493 nan 8.150 nan 0.000 0.453 281 F N 0.231 120.155 119.950 -0.044 0.000 2.714 281 F HA 0.158 4.395 4.527 -0.484 0.000 0.294 281 F C 1.309 177.083 175.800 -0.042 0.000 1.120 281 F CA -0.101 57.877 58.000 -0.037 0.000 1.398 281 F CB -0.333 38.652 39.000 -0.025 0.000 1.120 281 F HN 0.119 nan 8.300 nan 0.000 0.589 282 S N -0.622 115.128 115.700 0.084 0.000 2.651 282 S HA 0.271 4.451 4.470 -0.485 0.000 0.291 282 S C 0.604 175.184 174.600 -0.033 0.000 1.141 282 S CA -0.773 57.447 58.200 0.034 0.000 1.027 282 S CB 1.734 64.952 63.200 0.031 0.000 1.043 282 S HN -0.000 nan 8.310 nan 0.000 0.530 283 D N 1.518 121.904 120.400 -0.024 0.000 2.123 283 D HA 0.033 4.383 4.640 -0.485 0.000 0.196 283 D C 1.272 177.508 176.300 -0.106 0.000 0.992 283 D CA 1.769 55.739 54.000 -0.050 0.000 0.833 283 D CB -0.613 40.175 40.800 -0.021 0.000 0.954 283 D HN 0.686 nan 8.370 nan 0.000 0.455 284 G N -1.092 107.659 108.800 -0.082 0.000 2.945 284 G HA2 0.455 4.124 3.960 -0.485 0.000 0.156 284 G HA3 0.455 4.124 3.960 -0.485 0.000 0.156 284 G C -0.516 174.244 174.900 -0.233 0.000 1.375 284 G CA -0.531 44.504 45.100 -0.109 0.000 1.039 284 G HN -0.026 nan 8.290 nan 0.000 0.586 285 F N 0.098 120.053 119.950 0.009 0.000 2.450 285 F HA 0.399 4.632 4.527 -0.491 0.000 0.328 285 F C 1.464 177.264 175.800 0.001 0.000 1.068 285 F CA -1.012 56.989 58.000 0.001 0.000 1.007 285 F CB 0.863 39.866 39.000 0.005 0.000 1.251 285 F HN 0.617 nan 8.300 nan 0.000 0.492 286 C N 0.261 119.675 119.300 0.190 0.000 2.746 286 C HA 0.486 4.655 4.460 -0.485 0.000 0.403 286 C C 0.494 175.538 174.990 0.090 0.000 1.270 286 C CA -0.562 58.512 59.018 0.092 0.000 1.978 286 C CB -0.747 27.015 27.740 0.036 0.000 2.724 286 C HN 0.936 nan 8.230 nan 0.000 0.678 287 T N -1.024 113.564 114.554 0.057 0.000 2.912 287 T HA 0.465 4.524 4.350 -0.485 0.000 0.288 287 T C 0.656 175.383 174.700 0.045 0.000 1.030 287 T CA -0.646 61.487 62.100 0.056 0.000 1.020 287 T CB 1.425 70.324 68.868 0.052 0.000 1.056 287 T HN 0.862 nan 8.240 nan 0.000 0.480 288 R N 1.007 121.547 120.500 0.067 0.000 2.133 288 R HA -0.153 3.896 4.340 -0.485 0.000 0.247 288 R C 1.756 178.105 176.300 0.081 0.000 1.151 288 R CA 2.314 58.473 56.100 0.098 0.000 0.971 288 R CB -0.771 29.596 30.300 0.112 0.000 0.866 288 R HN 0.878 nan 8.270 nan 0.000 0.447 289 E N 0.110 120.344 120.200 0.058 0.000 2.028 289 E HA -0.154 3.905 4.350 -0.485 0.000 0.191 289 E C 1.889 178.510 176.600 0.034 0.000 0.988 289 E CA 1.768 58.197 56.400 0.048 0.000 0.799 289 E CB -0.214 29.509 29.700 0.038 0.000 0.755 289 E HN 0.507 nan 8.360 nan 0.000 0.447 290 E N 0.713 120.928 120.200 0.025 0.000 2.049 290 E HA -0.199 3.860 4.350 -0.485 0.000 0.198 290 E C 2.222 178.814 176.600 -0.012 0.000 1.007 290 E CA 1.635 58.046 56.400 0.019 0.000 0.809 290 E CB -0.297 29.422 29.700 0.031 0.000 0.749 290 E HN 0.057 nan 8.360 nan 0.000 0.450 291 V N 2.038 121.909 119.914 -0.070 0.000 2.252 291 V HA -0.279 3.550 4.120 -0.485 0.000 0.249 291 V C 2.282 178.289 176.094 -0.146 0.000 1.056 291 V CA 1.964 64.135 62.300 -0.215 0.000 1.022 291 V CB -0.620 30.905 31.823 -0.496 0.000 0.641 291 V HN 0.217 nan 8.190 nan 0.000 0.445 292 E N -0.007 120.193 120.200 0.001 0.000 2.070 292 E HA -0.274 3.785 4.350 -0.485 0.000 0.197 292 E C 2.272 178.910 176.600 0.063 0.000 1.004 292 E CA 1.667 58.139 56.400 0.120 0.000 0.805 292 E CB -0.344 29.440 29.700 0.141 0.000 0.744 292 E HN 0.556 nan 8.360 nan 0.000 0.451 293 R N 0.508 121.029 120.500 0.035 0.000 2.096 293 R HA -0.115 3.934 4.340 -0.485 0.000 0.229 293 R C 2.723 179.037 176.300 0.023 0.000 1.134 293 R CA 1.488 57.604 56.100 0.027 0.000 0.917 293 R CB -0.432 29.881 30.300 0.022 0.000 0.832 293 R HN 0.112 nan 8.270 nan 0.000 0.430 294 L N 0.780 122.013 121.223 0.017 0.000 2.081 294 L HA -0.263 3.786 4.340 -0.485 0.000 0.212 294 L C 2.912 179.795 176.870 0.021 0.000 1.080 294 L CA 1.472 56.328 54.840 0.027 0.000 0.754 294 L CB -0.808 41.278 42.059 0.045 0.000 0.893 294 L HN 0.495 nan 8.230 nan 0.000 0.433 295 Q N 0.391 120.196 119.800 0.008 0.000 2.096 295 Q HA -0.293 3.756 4.340 -0.485 0.000 0.204 295 Q C 2.222 178.252 176.000 0.050 0.000 0.982 295 Q CA 2.002 57.827 55.803 0.037 0.000 0.850 295 Q CB -0.001 28.793 28.738 0.094 0.000 0.901 295 Q HN 0.462 nan 8.270 nan 0.000 0.422 296 Q N 0.544 120.372 119.800 0.047 0.000 2.096 296 Q HA -0.223 3.826 4.340 -0.485 0.000 0.204 296 Q C 1.995 178.009 176.000 0.024 0.000 0.982 296 Q CA 2.248 58.072 55.803 0.035 0.000 0.850 296 Q CB -0.171 28.586 28.738 0.030 0.000 0.901 296 Q HN 0.466 nan 8.270 nan 0.000 0.422 297 Q N -0.411 119.403 119.800 0.024 0.000 2.030 297 Q HA -0.182 3.867 4.340 -0.485 0.000 0.204 297 Q C 1.905 177.918 176.000 0.022 0.000 0.986 297 Q CA 1.644 57.459 55.803 0.020 0.000 0.843 297 Q CB -0.168 28.582 28.738 0.021 0.000 0.904 297 Q HN 0.481 nan 8.270 nan 0.000 0.420 298 L N 1.004 122.244 121.223 0.027 0.000 2.201 298 L HA -0.155 3.894 4.340 -0.485 0.000 0.212 298 L C 1.874 178.753 176.870 0.016 0.000 1.105 298 L CA 0.867 55.722 54.840 0.025 0.000 0.775 298 L CB -0.667 41.410 42.059 0.032 0.000 0.913 298 L HN 0.423 nan 8.230 nan 0.000 0.440 299 Q N 1.781 121.590 119.800 0.014 0.000 2.271 299 Q HA -0.069 3.980 4.340 -0.485 0.000 0.206 299 Q C 0.916 176.907 176.000 -0.015 0.000 0.860 299 Q CA 0.219 56.020 55.803 -0.004 0.000 0.991 299 Q CB -0.146 28.592 28.738 0.001 0.000 1.232 299 Q HN 0.666 nan 8.270 nan 0.000 0.410 300 R N -2.012 118.483 120.500 -0.008 0.000 3.071 300 R HA -0.006 4.043 4.340 -0.485 0.000 0.138 300 R C 1.601 177.904 176.300 0.006 0.000 0.826 300 R CA 0.599 56.695 56.100 -0.006 0.000 1.659 300 R CB -0.944 29.358 30.300 0.002 0.000 1.678 300 R HN 0.184 nan 8.270 nan 0.000 0.514 301 T N 0.656 115.219 114.554 0.016 0.000 3.118 301 T HA 0.096 4.155 4.350 -0.485 0.000 0.269 301 T C 0.913 175.643 174.700 0.049 0.000 1.166 301 T CA 0.192 62.315 62.100 0.037 0.000 1.073 301 T CB -0.504 68.384 68.868 0.034 0.000 0.884 301 T HN 0.121 nan 8.240 nan 0.000 0.550 302 I N 2.611 123.193 120.570 0.019 0.000 2.818 302 I HA 0.138 4.017 4.170 -0.485 0.000 0.285 302 I C 0.491 176.651 176.117 0.071 0.000 1.160 302 I CA 0.304 61.617 61.300 0.021 0.000 1.370 302 I CB -0.839 37.095 38.000 -0.109 0.000 1.440 302 I HN 0.380 nan 8.210 nan 0.000 0.555 303 K N 6.802 127.306 120.400 0.175 0.000 2.235 303 K HA 0.267 4.296 4.320 -0.485 0.000 0.266 303 K C 0.257 176.996 176.600 0.231 0.000 0.980 303 K CA -0.788 55.607 56.287 0.179 0.000 0.849 303 K CB 1.297 33.920 32.500 0.206 0.000 1.098 303 K HN 0.254 nan 8.250 nan 0.000 0.445 304 K N 2.167 122.668 120.400 0.168 0.000 2.185 304 K HA 0.051 4.080 4.320 -0.485 0.000 0.245 304 K C -0.061 176.646 176.600 0.179 0.000 1.035 304 K CA 0.282 56.687 56.287 0.195 0.000 0.847 304 K CB 0.429 33.003 32.500 0.124 0.000 1.056 304 K HN 0.809 nan 8.250 nan 0.000 0.518 305 E N -2.616 117.677 120.200 0.155 0.000 2.368 305 E HA 0.469 4.528 4.350 -0.485 0.000 0.267 305 E C -1.103 175.541 176.600 0.075 0.000 1.216 305 E CA 0.383 56.844 56.400 0.101 0.000 0.891 305 E CB 0.908 30.673 29.700 0.108 0.000 1.524 305 E HN 0.675 nan 8.360 nan 0.000 0.445 306 G N 0.000 108.824 108.800 0.040 0.000 5.446 306 G HA2 0.000 3.669 3.960 -0.485 0.000 0.244 306 G HA3 0.000 3.669 3.960 -0.485 0.000 0.244 306 G CA 0.000 45.115 45.100 0.025 0.000 0.502 306 G HN 0.000 nan 8.290 nan 0.000 0.925