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 3nda_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQEEAKLTKA NNRFGLRLLR ALPSGPEKNV FFSPYSVSTA MGMAFAGARG DATA SEQUENCE QTQQELSQGL GFSDVDLTDA GVLDAYTHHT ERLKSTPSNS TLDVANAAAI DATA SEQUENCE QRTLALLNSY ESALQSSFGA ELHKVDFAGE PQAAVDFVNN WVKRKTHDKI DATA SEQUENCE EKLFNEPLDP DTLLVLLNAI YFKGEWNTAF VKEHTEKRQF FNGGVTPVEV DATA SEQUENCE DTMRLEARIK YRFFDDLQVE VVELPYRGLD YTMAILLPKE NTGVEGLKQN DATA SEQUENCE LTIDRFQNYL SDLRERKITV LLPKFKLETK YSLKAPLQSL GIKQIFESGA DATA SEQUENCE DLSGINDGSL RVSAVEHKAV VEVNEEGTVA AATTGVVIVP YXXXPEPVVF DATA SEQUENCE RVDHPFLFFI RNTRTDDIFF VGQVNKL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 2 Q N 1.409 121.204 119.800 -0.008 0.000 2.421 2 Q HA 0.110 4.439 4.340 -0.018 0.000 0.255 2 Q C 0.481 176.484 176.000 0.006 0.000 1.013 2 Q CA -0.214 55.585 55.803 -0.007 0.000 0.895 2 Q CB 0.906 29.633 28.738 -0.018 0.000 1.271 2 Q HN 0.592 nan 8.270 nan 0.000 0.460 3 E N 1.926 122.135 120.200 0.015 0.000 2.097 3 E HA -0.273 4.066 4.350 -0.018 0.000 0.196 3 E C 1.700 178.308 176.600 0.013 0.000 1.000 3 E CA 1.960 58.365 56.400 0.008 0.000 0.804 3 E CB -0.125 29.592 29.700 0.027 0.000 0.740 3 E HN 0.757 nan 8.360 nan 0.000 0.454 4 E N 0.928 121.180 120.200 0.085 0.000 2.153 4 E HA -0.109 4.230 4.350 -0.018 0.000 0.194 4 E C 2.066 178.763 176.600 0.163 0.000 0.988 4 E CA 1.180 57.685 56.400 0.176 0.000 0.811 4 E CB -0.217 29.623 29.700 0.233 0.000 0.746 4 E HN 0.159 nan 8.360 nan 0.000 0.466 5 A N 1.917 124.778 122.820 0.068 0.000 1.897 5 A HA -0.135 4.174 4.320 -0.018 0.000 0.215 5 A C 2.112 179.716 177.584 0.034 0.000 1.181 5 A CA 1.434 53.498 52.037 0.045 0.000 0.620 5 A CB -0.302 18.707 19.000 0.014 0.000 0.821 5 A HN 0.133 nan 8.150 nan 0.000 0.443 6 K N -0.803 119.604 120.400 0.012 0.000 2.032 6 K HA -0.146 4.163 4.320 -0.018 0.000 0.209 6 K C 1.912 178.507 176.600 -0.008 0.000 1.048 6 K CA 1.452 57.739 56.287 -0.001 0.000 0.927 6 K CB -0.400 32.088 32.500 -0.020 0.000 0.712 6 K HN 0.384 nan 8.250 nan 0.000 0.441 7 L N 1.391 122.577 121.223 -0.061 0.000 2.046 7 L HA -0.177 4.152 4.340 -0.018 0.000 0.208 7 L C 2.017 178.865 176.870 -0.038 0.000 1.077 7 L CA 1.951 56.698 54.840 -0.155 0.000 0.747 7 L CB -0.829 40.946 42.059 -0.473 0.000 0.896 7 L HN 0.118 nan 8.230 nan 0.000 0.432 8 T N -0.349 114.255 114.554 0.084 0.000 2.720 8 T HA -0.212 4.126 4.350 -0.018 0.000 0.268 8 T C 1.889 176.631 174.700 0.070 0.000 1.037 8 T CA 1.805 63.982 62.100 0.129 0.000 1.144 8 T CB -0.162 68.781 68.868 0.125 0.000 0.864 8 T HN 0.361 nan 8.240 nan 0.000 0.444 9 K N 0.988 121.417 120.400 0.049 0.000 2.057 9 K HA -0.011 4.298 4.320 -0.018 0.000 0.207 9 K C 2.683 179.311 176.600 0.048 0.000 1.049 9 K CA 1.251 57.562 56.287 0.039 0.000 0.931 9 K CB -0.302 32.214 32.500 0.027 0.000 0.714 9 K HN 0.290 nan 8.250 nan 0.000 0.440 10 A N 2.006 124.861 122.820 0.058 0.000 1.877 10 A HA -0.197 4.112 4.320 -0.018 0.000 0.216 10 A C 1.827 179.458 177.584 0.078 0.000 1.186 10 A CA 1.701 53.779 52.037 0.069 0.000 0.620 10 A CB -0.532 18.557 19.000 0.148 0.000 0.822 10 A HN 0.227 nan 8.150 nan 0.000 0.443 11 N N 0.772 119.522 118.700 0.083 0.000 2.104 11 N HA -0.136 4.593 4.740 -0.018 0.000 0.190 11 N C 1.405 176.999 175.510 0.139 0.000 1.024 11 N CA 1.536 54.657 53.050 0.119 0.000 0.853 11 N CB -0.539 38.003 38.487 0.092 0.000 1.008 11 N HN 0.482 nan 8.380 nan 0.000 0.424 12 N N 0.658 119.407 118.700 0.083 0.000 2.142 12 N HA -0.105 4.624 4.740 -0.018 0.000 0.186 12 N C 1.748 177.277 175.510 0.032 0.000 1.023 12 N CA 0.561 53.636 53.050 0.042 0.000 0.852 12 N CB -0.207 38.299 38.487 0.031 0.000 0.998 12 N HN 0.375 nan 8.380 nan 0.000 0.424 13 R N -0.146 120.385 120.500 0.051 0.000 2.066 13 R HA -0.086 4.243 4.340 -0.018 0.000 0.232 13 R C 2.101 178.431 176.300 0.051 0.000 1.131 13 R CA 0.940 57.059 56.100 0.033 0.000 0.955 13 R CB -0.512 29.806 30.300 0.031 0.000 0.851 13 R HN 0.157 nan 8.270 nan 0.000 0.432 14 F N 1.172 121.088 119.950 -0.056 0.000 2.126 14 F HA -0.031 4.486 4.527 -0.016 0.000 0.299 14 F C 1.979 177.766 175.800 -0.021 0.000 1.096 14 F CA 1.911 59.872 58.000 -0.064 0.000 1.255 14 F CB -0.870 38.072 39.000 -0.096 0.000 0.997 14 F HN 0.133 nan 8.300 nan 0.000 0.479 15 G N 0.885 109.662 108.800 -0.038 0.000 2.476 15 G HA2 -0.261 3.688 3.960 -0.018 0.000 0.218 15 G HA3 -0.261 3.688 3.960 -0.018 0.000 0.218 15 G C 1.775 176.645 174.900 -0.049 0.000 1.164 15 G CA 1.302 46.364 45.100 -0.063 0.000 0.768 15 G HN 0.457 nan 8.290 nan 0.000 0.560 16 L N -0.553 120.633 121.223 -0.062 0.000 2.156 16 L HA 0.081 4.410 4.340 -0.018 0.000 0.208 16 L C 2.927 179.729 176.870 -0.113 0.000 1.095 16 L CA 0.735 55.544 54.840 -0.051 0.000 0.770 16 L CB -0.324 41.698 42.059 -0.062 0.000 0.914 16 L HN 0.169 nan 8.230 nan 0.000 0.439 17 R N 0.238 120.639 120.500 -0.166 0.000 2.073 17 R HA -0.199 4.130 4.340 -0.018 0.000 0.234 17 R C 2.306 178.425 176.300 -0.302 0.000 1.134 17 R CA 1.415 57.398 56.100 -0.195 0.000 0.952 17 R CB -0.220 29.981 30.300 -0.165 0.000 0.850 17 R HN 0.155 nan 8.270 nan 0.000 0.433 18 L N 1.007 121.935 121.223 -0.491 0.000 2.017 18 L HA -0.142 4.187 4.340 -0.018 0.000 0.208 18 L C 2.088 178.625 176.870 -0.556 0.000 1.073 18 L CA 1.506 55.987 54.840 -0.599 0.000 0.745 18 L CB -0.784 40.772 42.059 -0.837 0.000 0.894 18 L HN 0.283 nan 8.230 nan 0.000 0.432 19 L N -0.024 120.969 121.223 -0.383 0.000 2.021 19 L HA -0.270 4.059 4.340 -0.018 0.000 0.215 19 L C 2.616 179.326 176.870 -0.266 0.000 1.074 19 L CA 1.942 56.599 54.840 -0.306 0.000 0.760 19 L CB -0.658 41.397 42.059 -0.006 0.000 0.889 19 L HN 0.288 nan 8.230 nan 0.000 0.433 20 R N -0.665 119.718 120.500 -0.196 0.000 2.148 20 R HA -0.017 4.312 4.340 -0.018 0.000 0.227 20 R C 2.015 178.213 176.300 -0.170 0.000 1.103 20 R CA 1.011 57.024 56.100 -0.145 0.000 0.983 20 R CB -0.448 29.790 30.300 -0.104 0.000 0.874 20 R HN 0.571 nan 8.270 nan 0.000 0.451 21 A N 0.710 123.388 122.820 -0.236 0.000 2.195 21 A HA 0.165 4.474 4.320 -0.018 0.000 0.210 21 A C 0.919 178.347 177.584 -0.259 0.000 1.165 21 A CA -0.107 51.798 52.037 -0.221 0.000 0.806 21 A CB 0.130 18.998 19.000 -0.220 0.000 0.847 21 A HN 0.058 nan 8.150 nan 0.000 0.482 22 L N 1.044 122.047 121.223 -0.367 0.000 2.439 22 L HA 0.212 4.541 4.340 -0.018 0.000 0.269 22 L C -2.181 174.572 176.870 -0.195 0.000 1.179 22 L CA -1.787 52.805 54.840 -0.413 0.000 0.828 22 L CB 0.150 41.782 42.059 -0.712 0.000 1.106 22 L HN 0.068 nan 8.230 nan 0.000 0.467 23 P HA 0.074 nan 4.420 nan 0.000 0.267 23 P C -0.760 176.559 177.300 0.032 0.000 1.205 23 P CA 0.144 63.250 63.100 0.010 0.000 0.765 23 P CB 0.994 32.746 31.700 0.087 0.000 0.828 24 S N 1.270 116.977 115.700 0.012 0.000 2.579 24 S HA 0.863 5.322 4.470 -0.018 0.000 0.272 24 S C -0.848 173.763 174.600 0.019 0.000 1.141 24 S CA -0.168 58.043 58.200 0.018 0.000 0.843 24 S CB 1.480 64.676 63.200 -0.007 0.000 1.122 24 S HN 0.656 nan 8.310 nan 0.000 0.468 25 G N 1.765 110.581 108.800 0.027 0.000 2.466 25 G HA2 0.471 4.420 3.960 -0.018 0.000 0.291 25 G HA3 0.471 4.420 3.960 -0.018 0.000 0.291 25 G C -2.832 172.091 174.900 0.037 0.000 1.460 25 G CA -0.742 44.374 45.100 0.028 0.000 0.791 25 G HN 0.408 nan 8.290 nan 0.000 0.505 26 P HA -0.020 nan 4.420 nan 0.000 0.221 26 P C 0.639 177.976 177.300 0.063 0.000 1.145 26 P CA 1.187 64.320 63.100 0.056 0.000 0.795 26 P CB 0.483 32.213 31.700 0.051 0.000 0.775 27 E N -0.724 119.506 120.200 0.049 0.000 2.538 27 E HA 0.127 4.466 4.350 -0.018 0.000 0.207 27 E C 0.389 177.012 176.600 0.039 0.000 1.002 27 E CA -0.027 56.401 56.400 0.046 0.000 0.952 27 E CB 0.685 30.407 29.700 0.038 0.000 1.031 27 E HN 0.282 nan 8.360 nan 0.000 0.476 28 K N 1.797 122.221 120.400 0.041 0.000 2.604 28 K HA 0.208 4.517 4.320 -0.018 0.000 0.247 28 K C -0.585 176.045 176.600 0.049 0.000 0.956 28 K CA -0.502 55.811 56.287 0.042 0.000 0.896 28 K CB 0.768 33.294 32.500 0.043 0.000 1.131 28 K HN -0.186 nan 8.250 nan 0.000 0.440 29 N N 1.578 120.308 118.700 0.050 0.000 2.444 29 N HA 0.137 4.866 4.740 -0.018 0.000 0.255 29 N C -0.612 174.974 175.510 0.126 0.000 1.255 29 N CA -0.156 52.929 53.050 0.058 0.000 0.933 29 N CB 1.251 39.763 38.487 0.043 0.000 1.143 29 N HN 0.181 nan 8.380 nan 0.000 0.453 30 V N 1.715 121.713 119.914 0.141 0.000 2.495 30 V HA 0.545 4.654 4.120 -0.018 0.000 0.298 30 V C -0.759 175.552 176.094 0.361 0.000 1.031 30 V CA -0.721 61.718 62.300 0.232 0.000 0.871 30 V CB 0.915 32.789 31.823 0.084 0.000 0.988 30 V HN 0.576 nan 8.190 nan 0.000 0.432 31 F N 6.871 127.020 119.950 0.333 0.000 2.604 31 F HA 0.791 5.305 4.527 -0.021 0.000 0.316 31 F C -1.351 174.822 175.800 0.621 0.000 1.136 31 F CA -0.726 57.486 58.000 0.352 0.000 0.989 31 F CB 1.716 40.890 39.000 0.291 0.000 1.258 31 F HN 0.550 nan 8.300 nan 0.000 0.451 32 F N 2.264 121.873 119.950 -0.568 0.000 2.773 32 F HA 0.630 5.145 4.527 -0.021 0.000 0.314 32 F C -1.710 173.927 175.800 -0.272 0.000 1.160 32 F CA -1.504 56.397 58.000 -0.165 0.000 0.920 32 F CB 1.070 39.992 39.000 -0.130 0.000 1.323 32 F HN 0.260 nan 8.300 nan 0.000 0.457 33 S N 2.903 118.578 115.700 -0.042 0.000 2.461 33 S HA 0.468 4.927 4.470 -0.018 0.000 0.322 33 S C -1.811 172.595 174.600 -0.322 0.000 1.063 33 S CA -1.664 56.305 58.200 -0.385 0.000 1.120 33 S CB 0.717 63.778 63.200 -0.232 0.000 0.968 33 S HN 0.547 nan 8.310 nan 0.000 0.467 34 P HA -0.125 nan 4.420 nan 0.000 0.218 34 P C 1.000 178.337 177.300 0.062 0.000 1.149 34 P CA 0.841 63.841 63.100 -0.167 0.000 0.817 34 P CB -0.042 31.518 31.700 -0.234 0.000 0.785 35 Y N 1.025 121.276 120.300 -0.081 0.000 2.200 35 Y HA -0.159 4.379 4.550 -0.019 0.000 0.290 35 Y C 2.926 178.926 175.900 0.166 0.000 1.137 35 Y CA 1.976 60.119 58.100 0.072 0.000 1.163 35 Y CB -0.738 37.790 38.460 0.112 0.000 0.988 35 Y HN -0.071 nan 8.280 nan 0.000 0.518 36 S N -0.858 115.000 115.700 0.264 0.000 2.353 36 S HA -0.204 4.255 4.470 -0.018 0.000 0.222 36 S C 2.069 176.790 174.600 0.202 0.000 1.035 36 S CA 1.874 60.235 58.200 0.268 0.000 1.025 36 S CB -0.923 62.490 63.200 0.355 0.000 0.902 36 S HN 0.287 nan 8.310 nan 0.000 0.440 37 V N 1.446 121.471 119.914 0.185 0.000 2.255 37 V HA -0.159 3.950 4.120 -0.018 0.000 0.247 37 V C 2.736 178.907 176.094 0.127 0.000 1.051 37 V CA 2.303 64.702 62.300 0.165 0.000 1.018 37 V CB -1.258 30.660 31.823 0.158 0.000 0.641 37 V HN 0.500 nan 8.190 nan 0.000 0.445 38 S N -0.239 115.533 115.700 0.120 0.000 2.359 38 S HA -0.232 4.227 4.470 -0.018 0.000 0.224 38 S C 2.093 176.689 174.600 -0.007 0.000 1.035 38 S CA 2.115 60.311 58.200 -0.007 0.000 1.018 38 S CB -0.506 62.705 63.200 0.017 0.000 0.876 38 S HN 0.724 nan 8.310 nan 0.000 0.448 39 T N 2.280 116.808 114.554 -0.043 0.000 2.708 39 T HA -0.060 4.279 4.350 -0.018 0.000 0.266 39 T C 2.130 176.711 174.700 -0.200 0.000 1.037 39 T CA 1.282 63.320 62.100 -0.103 0.000 1.146 39 T CB -0.540 68.330 68.868 0.003 0.000 0.865 39 T HN 0.466 nan 8.240 nan 0.000 0.435 40 A N 1.794 124.566 122.820 -0.081 0.000 1.902 40 A HA -0.054 4.255 4.320 -0.018 0.000 0.217 40 A C 2.301 179.811 177.584 -0.124 0.000 1.181 40 A CA 1.355 53.334 52.037 -0.096 0.000 0.623 40 A CB -0.554 18.469 19.000 0.038 0.000 0.818 40 A HN 0.305 nan 8.150 nan 0.000 0.443 41 M N -0.413 119.143 119.600 -0.074 0.000 2.229 41 M HA -0.075 4.394 4.480 -0.018 0.000 0.264 41 M C 2.267 178.545 176.300 -0.037 0.000 1.063 41 M CA 1.259 56.518 55.300 -0.069 0.000 1.114 41 M CB -1.834 30.693 32.600 -0.120 0.000 1.387 41 M HN 0.483 nan 8.290 nan 0.000 0.420 42 G N 0.005 108.759 108.800 -0.077 0.000 2.442 42 G HA2 -0.218 3.731 3.960 -0.018 0.000 0.219 42 G HA3 -0.218 3.731 3.960 -0.018 0.000 0.219 42 G C 1.649 176.476 174.900 -0.121 0.000 1.141 42 G CA 0.584 45.691 45.100 0.011 0.000 0.763 42 G HN 0.371 nan 8.290 nan 0.000 0.554 43 M N 0.596 119.821 119.600 -0.626 0.000 2.175 43 M HA 0.010 4.479 4.480 -0.018 0.000 0.264 43 M C 3.015 179.257 176.300 -0.098 0.000 1.063 43 M CA 1.286 56.169 55.300 -0.694 0.000 1.119 43 M CB -0.157 31.972 32.600 -0.785 0.000 1.377 43 M HN 0.346 nan 8.290 nan 0.000 0.415 44 A N -0.078 122.723 122.820 -0.032 0.000 1.897 44 A HA -0.168 4.141 4.320 -0.018 0.000 0.215 44 A C 1.939 179.579 177.584 0.093 0.000 1.181 44 A CA 1.040 53.100 52.037 0.038 0.000 0.620 44 A CB -0.957 18.036 19.000 -0.011 0.000 0.821 44 A HN 0.503 nan 8.150 nan 0.000 0.443 45 F N 1.420 121.375 119.950 0.009 0.000 2.154 45 F HA -0.181 4.336 4.527 -0.018 0.000 0.301 45 F C 2.400 178.265 175.800 0.108 0.000 1.087 45 F CA 1.204 59.248 58.000 0.073 0.000 1.274 45 F CB -0.352 38.757 39.000 0.181 0.000 1.009 45 F HN 0.242 nan 8.300 nan 0.000 0.485 46 A N -0.189 122.748 122.820 0.195 0.000 2.076 46 A HA -0.058 4.251 4.320 -0.018 0.000 0.220 46 A C 2.292 179.950 177.584 0.123 0.000 1.160 46 A CA 1.660 53.805 52.037 0.179 0.000 0.653 46 A CB -1.549 17.642 19.000 0.317 0.000 0.801 46 A HN 0.529 nan 8.150 nan 0.000 0.455 47 G N -1.806 107.020 108.800 0.044 0.000 3.044 47 G HA2 0.454 4.403 3.960 -0.018 0.000 0.223 47 G HA3 0.454 4.403 3.960 -0.018 0.000 0.223 47 G C 0.531 175.284 174.900 -0.244 0.000 1.123 47 G CA 0.616 45.576 45.100 -0.233 0.000 0.765 47 G HN 0.731 nan 8.290 nan 0.000 0.546 48 A N 0.510 123.186 122.820 -0.240 0.000 2.371 48 A HA 0.809 5.118 4.320 -0.018 0.000 0.257 48 A C 0.359 177.803 177.584 -0.233 0.000 1.089 48 A CA -0.138 51.765 52.037 -0.223 0.000 0.794 48 A CB 0.666 19.547 19.000 -0.200 0.000 1.029 48 A HN 0.341 nan 8.150 nan 0.000 0.488 49 R N 0.089 120.499 120.500 -0.151 0.000 2.869 49 R HA 0.657 4.985 4.340 -0.018 0.000 0.263 49 R C 0.726 176.984 176.300 -0.070 0.000 1.066 49 R CA -0.113 55.919 56.100 -0.114 0.000 0.960 49 R CB 1.563 31.808 30.300 -0.092 0.000 1.221 49 R HN 1.598 nan 8.270 nan 0.000 0.474 50 G N 1.005 109.777 108.800 -0.048 0.000 2.582 50 G HA2 -0.425 3.524 3.960 -0.018 0.000 0.288 50 G HA3 -0.425 3.524 3.960 -0.018 0.000 0.288 50 G C 0.646 175.538 174.900 -0.013 0.000 1.247 50 G CA 0.953 46.038 45.100 -0.025 0.000 0.972 50 G HN 0.592 nan 8.290 nan 0.000 0.557 51 Q N -0.644 119.150 119.800 -0.009 0.000 2.170 51 Q HA 0.004 4.333 4.340 -0.018 0.000 0.203 51 Q C 2.777 178.775 176.000 -0.003 0.000 0.976 51 Q CA 2.978 58.780 55.803 -0.001 0.000 0.858 51 Q CB -0.771 27.964 28.738 -0.005 0.000 0.907 51 Q HN 0.713 nan 8.270 nan 0.000 0.433 52 T N 0.335 114.878 114.554 -0.018 0.000 2.720 52 T HA -0.226 4.113 4.350 -0.018 0.000 0.268 52 T C 1.545 176.243 174.700 -0.004 0.000 1.037 52 T CA 1.553 63.635 62.100 -0.030 0.000 1.144 52 T CB -0.216 68.621 68.868 -0.052 0.000 0.864 52 T HN 0.473 nan 8.240 nan 0.000 0.444 53 Q N 0.099 119.894 119.800 -0.007 0.000 2.079 53 Q HA -0.140 4.189 4.340 -0.018 0.000 0.200 53 Q C 2.412 178.520 176.000 0.179 0.000 0.974 53 Q CA 0.960 56.780 55.803 0.029 0.000 0.840 53 Q CB 0.012 28.688 28.738 -0.104 0.000 0.898 53 Q HN 0.344 nan 8.270 nan 0.000 0.430 54 Q N 0.501 120.362 119.800 0.103 0.000 2.124 54 Q HA -0.186 4.143 4.340 -0.018 0.000 0.202 54 Q C 1.660 177.708 176.000 0.081 0.000 0.977 54 Q CA 1.425 57.292 55.803 0.107 0.000 0.850 54 Q CB -0.168 28.606 28.738 0.060 0.000 0.901 54 Q HN 0.519 nan 8.270 nan 0.000 0.429 55 E N 0.161 120.391 120.200 0.049 0.000 2.106 55 E HA -0.096 4.243 4.350 -0.018 0.000 0.192 55 E C 2.068 178.667 176.600 -0.002 0.000 0.984 55 E CA 0.351 56.761 56.400 0.017 0.000 0.806 55 E CB 0.060 29.761 29.700 0.002 0.000 0.750 55 E HN 0.254 nan 8.360 nan 0.000 0.458 56 L N 0.228 121.472 121.223 0.034 0.000 2.056 56 L HA -0.167 4.162 4.340 -0.018 0.000 0.207 56 L C 2.724 179.504 176.870 -0.150 0.000 1.078 56 L CA 1.106 55.940 54.840 -0.010 0.000 0.749 56 L CB -0.391 41.782 42.059 0.189 0.000 0.901 56 L HN 0.172 nan 8.230 nan 0.000 0.433 57 S N -0.571 115.162 115.700 0.056 0.000 2.370 57 S HA -0.294 4.165 4.470 -0.018 0.000 0.226 57 S C 1.942 176.443 174.600 -0.165 0.000 1.033 57 S CA 1.855 60.054 58.200 -0.003 0.000 1.011 57 S CB -0.074 63.289 63.200 0.270 0.000 0.852 57 S HN 0.393 nan 8.310 nan 0.000 0.457 58 Q N 0.748 120.501 119.800 -0.077 0.000 2.020 58 Q HA 0.061 4.390 4.340 -0.018 0.000 0.202 58 Q C 2.145 178.060 176.000 -0.142 0.000 0.982 58 Q CA 2.267 58.024 55.803 -0.077 0.000 0.838 58 Q CB -1.325 27.398 28.738 -0.025 0.000 0.899 58 Q HN 0.536 nan 8.270 nan 0.000 0.423 59 G N 0.123 108.828 108.800 -0.160 0.000 2.402 59 G HA2 -0.161 3.788 3.960 -0.018 0.000 0.216 59 G HA3 -0.161 3.788 3.960 -0.018 0.000 0.216 59 G C 1.160 175.905 174.900 -0.259 0.000 1.162 59 G CA 0.804 45.827 45.100 -0.129 0.000 0.777 59 G HN 0.387 nan 8.290 nan 0.000 0.539 60 L N 0.409 121.243 121.223 -0.648 0.000 2.610 60 L HA 0.247 4.576 4.340 -0.018 0.000 0.232 60 L C 2.109 178.473 176.870 -0.843 0.000 1.149 60 L CA 0.515 54.696 54.840 -1.099 0.000 0.872 60 L CB 0.005 41.140 42.059 -1.540 0.000 0.992 60 L HN 0.407 nan 8.230 nan 0.000 0.447 61 G N -1.205 107.286 108.800 -0.517 0.000 2.175 61 G HA2 -0.308 3.641 3.960 -0.018 0.000 0.244 61 G HA3 -0.308 3.641 3.960 -0.018 0.000 0.244 61 G C 0.569 175.414 174.900 -0.093 0.000 0.982 61 G CA 0.164 45.138 45.100 -0.211 0.000 0.641 61 G HN 0.170 nan 8.290 nan 0.000 0.527 62 F N 2.075 121.936 119.950 -0.148 0.000 2.102 62 F HA 0.025 4.542 4.527 -0.018 0.000 0.298 62 F C 2.732 178.484 175.800 -0.079 0.000 1.105 62 F CA 1.642 59.555 58.000 -0.146 0.000 1.239 62 F CB -1.239 37.622 39.000 -0.231 0.000 0.991 62 F HN 0.233 nan 8.300 nan 0.000 0.474 63 S N -0.147 115.620 115.700 0.112 0.000 2.370 63 S HA -0.193 4.266 4.470 -0.018 0.000 0.226 63 S C 1.623 176.250 174.600 0.045 0.000 1.033 63 S CA 1.574 59.816 58.200 0.071 0.000 1.011 63 S CB -0.430 62.796 63.200 0.044 0.000 0.852 63 S HN 0.346 nan 8.310 nan 0.000 0.457 64 D N 0.838 121.254 120.400 0.028 0.000 2.310 64 D HA -0.048 4.581 4.640 -0.018 0.000 0.212 64 D C 1.574 177.887 176.300 0.023 0.000 0.965 64 D CA 0.859 54.870 54.000 0.018 0.000 0.879 64 D CB -0.039 40.765 40.800 0.007 0.000 0.921 64 D HN 0.485 nan 8.370 nan 0.000 0.510 65 V N -2.690 117.245 119.914 0.036 0.000 3.376 65 V HA 0.183 4.292 4.120 -0.018 0.000 0.313 65 V C -0.408 175.702 176.094 0.025 0.000 1.393 65 V CA -0.269 62.049 62.300 0.030 0.000 1.125 65 V CB -0.076 31.769 31.823 0.035 0.000 1.037 65 V HN -0.204 nan 8.190 nan 0.000 0.440 66 D N 0.129 120.548 120.400 0.031 0.000 2.772 66 D HA -0.169 4.460 4.640 -0.018 0.000 0.233 66 D C -0.369 175.942 176.300 0.017 0.000 1.143 66 D CA 1.156 55.172 54.000 0.026 0.000 0.700 66 D CB -1.194 39.616 40.800 0.016 0.000 1.076 66 D HN 0.540 nan 8.370 nan 0.000 0.430 67 L N 1.127 122.363 121.223 0.021 0.000 2.261 67 L HA 0.372 4.701 4.340 -0.018 0.000 0.289 67 L C 0.890 177.750 176.870 -0.017 0.000 1.059 67 L CA -0.239 54.583 54.840 -0.030 0.000 0.816 67 L CB 0.690 42.693 42.059 -0.093 0.000 1.191 67 L HN 0.176 nan 8.230 nan 0.000 0.431 68 T N 0.084 114.632 114.554 -0.010 0.000 2.860 68 T HA 0.120 4.459 4.350 -0.018 0.000 0.299 68 T C 0.910 175.637 174.700 0.044 0.000 1.045 68 T CA -0.413 61.706 62.100 0.032 0.000 1.071 68 T CB 0.565 69.449 68.868 0.028 0.000 0.985 68 T HN 0.597 nan 8.240 nan 0.000 0.537 69 D N 1.501 121.988 120.400 0.144 0.000 2.116 69 D HA -0.138 4.491 4.640 -0.018 0.000 0.193 69 D C 2.353 178.749 176.300 0.162 0.000 0.998 69 D CA 1.919 56.083 54.000 0.273 0.000 0.836 69 D CB -0.887 40.041 40.800 0.213 0.000 0.951 69 D HN 0.772 nan 8.370 nan 0.000 0.449 70 A N 0.754 123.617 122.820 0.072 0.000 1.902 70 A HA -0.018 4.291 4.320 -0.018 0.000 0.217 70 A C 2.426 180.011 177.584 0.002 0.000 1.181 70 A CA 2.111 54.169 52.037 0.035 0.000 0.623 70 A CB -1.117 17.895 19.000 0.021 0.000 0.818 70 A HN 0.312 nan 8.150 nan 0.000 0.443 71 G N -0.449 108.338 108.800 -0.021 0.000 2.442 71 G HA2 -0.135 3.814 3.960 -0.018 0.000 0.219 71 G HA3 -0.135 3.814 3.960 -0.018 0.000 0.219 71 G C 1.493 176.308 174.900 -0.142 0.000 1.141 71 G CA 1.228 46.290 45.100 -0.064 0.000 0.763 71 G HN 0.318 nan 8.290 nan 0.000 0.554 72 V N 1.010 120.802 119.914 -0.204 0.000 2.287 72 V HA -0.188 3.921 4.120 -0.018 0.000 0.248 72 V C 2.917 178.938 176.094 -0.123 0.000 1.053 72 V CA 1.694 63.785 62.300 -0.348 0.000 1.027 72 V CB -0.442 31.061 31.823 -0.534 0.000 0.646 72 V HN 0.373 nan 8.190 nan 0.000 0.447 73 L N -0.140 121.071 121.223 -0.020 0.000 2.093 73 L HA -0.174 4.155 4.340 -0.018 0.000 0.208 73 L C 2.364 179.147 176.870 -0.146 0.000 1.085 73 L CA 2.035 56.853 54.840 -0.036 0.000 0.755 73 L CB -0.727 41.340 42.059 0.014 0.000 0.904 73 L HN 0.437 nan 8.230 nan 0.000 0.435 74 D N 0.304 120.622 120.400 -0.137 0.000 2.097 74 D HA -0.203 4.426 4.640 -0.018 0.000 0.195 74 D C 2.186 178.302 176.300 -0.306 0.000 0.989 74 D CA 1.518 55.394 54.000 -0.207 0.000 0.827 74 D CB 0.142 40.902 40.800 -0.066 0.000 0.966 74 D HN 0.232 nan 8.370 nan 0.000 0.456 75 A N -0.768 121.936 122.820 -0.192 0.000 1.883 75 A HA -0.181 4.128 4.320 -0.018 0.000 0.217 75 A C 2.147 179.567 177.584 -0.273 0.000 1.186 75 A CA 1.418 53.349 52.037 -0.178 0.000 0.624 75 A CB -1.337 17.479 19.000 -0.308 0.000 0.822 75 A HN 0.442 nan 8.150 nan 0.000 0.444 76 Y N 0.894 120.990 120.300 -0.340 0.000 2.224 76 Y HA -0.173 4.366 4.550 -0.019 0.000 0.289 76 Y C 2.973 178.673 175.900 -0.333 0.000 1.146 76 Y CA 1.774 59.622 58.100 -0.419 0.000 1.182 76 Y CB -1.008 36.999 38.460 -0.754 0.000 0.983 76 Y HN 0.319 nan 8.280 nan 0.000 0.524 77 T N -0.886 113.510 114.554 -0.263 0.000 2.684 77 T HA -0.221 4.118 4.350 -0.018 0.000 0.267 77 T C 1.524 176.140 174.700 -0.139 0.000 1.036 77 T CA 1.936 63.879 62.100 -0.262 0.000 1.148 77 T CB -0.375 68.263 68.868 -0.383 0.000 0.863 77 T HN 0.436 nan 8.240 nan 0.000 0.436 78 H N 0.438 119.542 119.070 0.057 0.000 2.389 78 H HA 0.011 4.556 4.556 -0.019 0.000 0.299 78 H C 2.338 177.753 175.328 0.145 0.000 1.081 78 H CA 1.109 57.208 56.048 0.085 0.000 1.345 78 H CB -0.680 29.119 29.762 0.062 0.000 1.393 78 H HN 0.567 nan 8.280 nan 0.000 0.520 79 H N 0.116 119.263 119.070 0.127 0.000 2.290 79 H HA -0.098 4.447 4.556 -0.019 0.000 0.298 79 H C 1.968 177.426 175.328 0.217 0.000 1.087 79 H CA 1.793 57.953 56.048 0.186 0.000 1.291 79 H CB 0.175 30.069 29.762 0.221 0.000 1.369 79 H HN 0.277 nan 8.280 nan 0.000 0.492 80 T N 1.020 115.762 114.554 0.314 0.000 2.720 80 T HA -0.127 4.212 4.350 -0.018 0.000 0.268 80 T C 1.844 176.652 174.700 0.180 0.000 1.037 80 T CA 1.183 63.427 62.100 0.240 0.000 1.144 80 T CB -0.037 68.924 68.868 0.155 0.000 0.864 80 T HN 0.365 nan 8.240 nan 0.000 0.444 81 E N 1.223 121.515 120.200 0.153 0.000 2.072 81 E HA -0.097 4.242 4.350 -0.018 0.000 0.190 81 E C 2.473 179.145 176.600 0.119 0.000 0.982 81 E CA 0.870 57.346 56.400 0.127 0.000 0.803 81 E CB -0.295 29.483 29.700 0.130 0.000 0.755 81 E HN 0.640 nan 8.360 nan 0.000 0.453 82 R N 0.935 121.509 120.500 0.122 0.000 2.115 82 R HA -0.012 4.317 4.340 -0.018 0.000 0.230 82 R C 2.449 178.807 176.300 0.097 0.000 1.111 82 R CA 0.860 57.012 56.100 0.087 0.000 0.976 82 R CB -0.783 29.548 30.300 0.052 0.000 0.870 82 R HN 0.098 nan 8.270 nan 0.000 0.445 83 L N 1.058 122.359 121.223 0.130 0.000 2.079 83 L HA -0.142 4.187 4.340 -0.018 0.000 0.210 83 L C 2.451 179.390 176.870 0.114 0.000 1.081 83 L CA 1.692 56.614 54.840 0.136 0.000 0.752 83 L CB -0.302 41.872 42.059 0.191 0.000 0.896 83 L HN 0.265 nan 8.230 nan 0.000 0.433 84 K N -0.509 119.958 120.400 0.111 0.000 2.062 84 K HA -0.080 4.229 4.320 -0.018 0.000 0.205 84 K C 2.138 178.784 176.600 0.076 0.000 1.051 84 K CA 1.653 57.996 56.287 0.092 0.000 0.941 84 K CB -0.054 32.500 32.500 0.090 0.000 0.719 84 K HN 0.361 nan 8.250 nan 0.000 0.440 85 S N -0.219 115.526 115.700 0.074 0.000 2.535 85 S HA 0.044 4.503 4.470 -0.018 0.000 0.214 85 S C 0.731 175.366 174.600 0.059 0.000 0.980 85 S CA -0.347 57.889 58.200 0.060 0.000 0.907 85 S CB 0.132 63.364 63.200 0.055 0.000 0.790 85 S HN -0.070 nan 8.310 nan 0.000 0.510 86 T N 5.488 120.084 114.554 0.069 0.000 2.817 86 T HA 0.316 4.655 4.350 -0.018 0.000 0.295 86 T C -2.514 172.233 174.700 0.078 0.000 0.958 86 T CA -0.516 61.627 62.100 0.073 0.000 1.157 86 T CB 0.404 69.326 68.868 0.090 0.000 0.898 86 T HN 0.297 nan 8.240 nan 0.000 0.536 87 P HA 0.482 nan 4.420 nan 0.000 0.282 87 P C -0.785 176.571 177.300 0.092 0.000 1.262 87 P CA -0.382 62.758 63.100 0.067 0.000 0.773 87 P CB 0.907 32.637 31.700 0.050 0.000 0.879 88 S N 1.717 117.479 115.700 0.102 0.000 2.550 88 S HA 0.265 4.724 4.470 -0.018 0.000 0.270 88 S C 0.657 175.313 174.600 0.094 0.000 1.145 88 S CA -0.731 57.556 58.200 0.144 0.000 0.852 88 S CB 0.862 64.221 63.200 0.265 0.000 1.119 88 S HN 0.278 nan 8.310 nan 0.000 0.465 89 N N 1.065 119.827 118.700 0.103 0.000 2.331 89 N HA 0.027 4.756 4.740 -0.018 0.000 0.180 89 N C 0.191 175.694 175.510 -0.013 0.000 1.019 89 N CA 0.638 53.720 53.050 0.053 0.000 0.881 89 N CB 0.050 38.583 38.487 0.076 0.000 0.972 89 N HN 0.404 nan 8.380 nan 0.000 0.435 90 S N -0.098 115.594 115.700 -0.012 0.000 2.654 90 S HA 0.317 4.776 4.470 -0.018 0.000 0.283 90 S C 0.119 174.553 174.600 -0.276 0.000 1.180 90 S CA -0.466 57.581 58.200 -0.255 0.000 1.021 90 S CB 2.061 65.030 63.200 -0.385 0.000 1.018 90 S HN -0.013 nan 8.310 nan 0.000 0.532 91 T N 3.397 117.690 114.554 -0.435 0.000 2.795 91 T HA 0.478 4.817 4.350 -0.018 0.000 0.282 91 T C -0.987 173.523 174.700 -0.316 0.000 0.980 91 T CA -0.409 61.531 62.100 -0.267 0.000 1.012 91 T CB 0.445 69.221 68.868 -0.154 0.000 0.936 91 T HN 0.277 nan 8.240 nan 0.000 0.457 92 L N 3.974 125.109 121.223 -0.147 0.000 2.504 92 L HA 0.464 4.793 4.340 -0.018 0.000 0.265 92 L C -1.350 175.508 176.870 -0.019 0.000 0.975 92 L CA -0.371 54.394 54.840 -0.125 0.000 0.864 92 L CB 1.574 43.492 42.059 -0.235 0.000 1.212 92 L HN 0.639 nan 8.230 nan 0.000 0.416 93 D N 3.580 124.017 120.400 0.063 0.000 2.391 93 D HA 0.511 5.140 4.640 -0.018 0.000 0.245 93 D C -1.125 175.263 176.300 0.146 0.000 1.069 93 D CA -0.173 53.903 54.000 0.125 0.000 0.831 93 D CB 2.938 43.860 40.800 0.204 0.000 1.204 93 D HN 0.242 nan 8.370 nan 0.000 0.503 94 V N 1.988 122.002 119.914 0.168 0.000 2.540 94 V HA 0.754 4.863 4.120 -0.018 0.000 0.302 94 V C -0.108 176.137 176.094 0.251 0.000 1.035 94 V CA -0.684 61.761 62.300 0.241 0.000 0.873 94 V CB 1.483 33.504 31.823 0.330 0.000 0.992 94 V HN 0.683 nan 8.190 nan 0.000 0.428 95 A N 4.567 127.551 122.820 0.274 0.000 2.414 95 A HA 0.915 5.224 4.320 -0.018 0.000 0.306 95 A C -0.855 177.032 177.584 0.506 0.000 1.054 95 A CA -0.739 51.485 52.037 0.312 0.000 0.724 95 A CB 1.482 20.562 19.000 0.133 0.000 1.267 95 A HN 0.723 nan 8.150 nan 0.000 0.418 96 N N -0.212 118.797 118.700 0.516 0.000 2.229 96 N HA 0.823 5.552 4.740 -0.018 0.000 0.298 96 N C -0.759 174.970 175.510 0.365 0.000 1.114 96 N CA -0.020 53.278 53.050 0.413 0.000 0.776 96 N CB 2.349 40.989 38.487 0.254 0.000 1.501 96 N HN 1.108 nan 8.380 nan 0.000 0.474 97 A N -0.012 122.815 122.820 0.012 0.000 2.586 97 A HA 0.861 5.170 4.320 -0.018 0.000 0.290 97 A C -1.805 175.658 177.584 -0.202 0.000 1.086 97 A CA -0.619 51.360 52.037 -0.096 0.000 0.665 97 A CB 1.217 20.103 19.000 -0.191 0.000 1.279 97 A HN 0.677 nan 8.150 nan 0.000 0.423 98 A N -0.031 122.736 122.820 -0.088 0.000 2.359 98 A HA 0.809 5.118 4.320 -0.018 0.000 0.303 98 A C -0.105 177.505 177.584 0.043 0.000 1.066 98 A CA 0.152 52.164 52.037 -0.042 0.000 0.730 98 A CB 1.010 20.000 19.000 -0.017 0.000 1.211 98 A HN 2.405 nan 8.150 nan 0.000 0.439 99 A N 3.207 126.082 122.820 0.092 0.000 2.269 99 A HA 0.678 4.987 4.320 -0.018 0.000 0.302 99 A C -0.286 177.433 177.584 0.225 0.000 1.266 99 A CA -0.181 51.944 52.037 0.147 0.000 0.894 99 A CB -0.368 18.773 19.000 0.234 0.000 1.147 99 A HN 0.754 nan 8.150 nan 0.000 0.537 100 I N 1.585 122.210 120.570 0.091 0.000 2.474 100 I HA 0.292 4.451 4.170 -0.018 0.000 0.294 100 I C 0.137 176.292 176.117 0.063 0.000 1.005 100 I CA -1.093 60.295 61.300 0.148 0.000 1.113 100 I CB 1.842 39.876 38.000 0.058 0.000 1.289 100 I HN 0.729 nan 8.210 nan 0.000 0.436 101 Q N 4.648 124.590 119.800 0.237 0.000 2.304 101 Q HA -0.047 4.282 4.340 -0.018 0.000 0.301 101 Q C 1.085 177.088 176.000 0.005 0.000 1.063 101 Q CA 0.743 56.629 55.803 0.138 0.000 0.947 101 Q CB 0.660 29.532 28.738 0.224 0.000 1.201 101 Q HN 0.565 nan 8.270 nan 0.000 0.389 102 R N 1.767 122.233 120.500 -0.055 0.000 2.120 102 R HA -0.122 4.207 4.340 -0.018 0.000 0.234 102 R C 0.864 177.144 176.300 -0.034 0.000 1.123 102 R CA 1.844 57.904 56.100 -0.066 0.000 0.975 102 R CB -0.025 30.226 30.300 -0.082 0.000 0.866 102 R HN 0.868 nan 8.270 nan 0.000 0.446 103 T N -1.844 112.700 114.554 -0.016 0.000 3.105 103 T HA 0.164 4.503 4.350 -0.018 0.000 0.253 103 T C 0.294 174.991 174.700 -0.006 0.000 1.047 103 T CA -0.501 61.591 62.100 -0.012 0.000 0.944 103 T CB 0.201 69.062 68.868 -0.011 0.000 1.016 103 T HN 0.004 nan 8.240 nan 0.000 0.544 104 L N 3.086 124.311 121.223 0.004 0.000 2.361 104 L HA 0.636 4.965 4.340 -0.018 0.000 0.278 104 L C 0.185 177.055 176.870 0.000 0.000 1.113 104 L CA -0.614 54.229 54.840 0.005 0.000 0.849 104 L CB 0.017 42.091 42.059 0.024 0.000 1.155 104 L HN 0.294 nan 8.230 nan 0.000 0.452 105 A N 7.025 129.840 122.820 -0.008 0.000 2.302 105 A HA 0.518 4.827 4.320 -0.018 0.000 0.295 105 A C -0.399 177.185 177.584 -0.000 0.000 1.235 105 A CA -0.532 51.502 52.037 -0.005 0.000 0.876 105 A CB -0.227 18.766 19.000 -0.012 0.000 1.133 105 A HN 0.751 nan 8.150 nan 0.000 0.533 106 L N 2.883 124.119 121.223 0.022 0.000 2.375 106 L HA 0.312 4.641 4.340 -0.018 0.000 0.271 106 L C 0.131 177.029 176.870 0.046 0.000 1.107 106 L CA -0.603 54.267 54.840 0.051 0.000 0.806 106 L CB 1.043 43.175 42.059 0.123 0.000 1.146 106 L HN 0.580 nan 8.230 nan 0.000 0.447 107 L N 2.854 124.105 121.223 0.047 0.000 2.490 107 L HA -0.033 4.296 4.340 -0.018 0.000 0.274 107 L C 1.336 178.251 176.870 0.075 0.000 1.201 107 L CA -0.166 54.701 54.840 0.045 0.000 0.869 107 L CB 0.267 42.345 42.059 0.032 0.000 1.123 107 L HN 0.649 nan 8.230 nan 0.000 0.484 108 N N 0.941 119.666 118.700 0.043 0.000 2.137 108 N HA -0.191 4.538 4.740 -0.018 0.000 0.190 108 N C 1.912 177.449 175.510 0.044 0.000 1.017 108 N CA 1.603 54.673 53.050 0.035 0.000 0.859 108 N CB -0.238 38.260 38.487 0.018 0.000 1.002 108 N HN 0.756 nan 8.380 nan 0.000 0.428 109 S N -0.369 115.363 115.700 0.055 0.000 2.382 109 S HA -0.177 4.282 4.470 -0.018 0.000 0.228 109 S C 2.046 176.703 174.600 0.094 0.000 1.027 109 S CA 0.718 58.953 58.200 0.059 0.000 0.991 109 S CB -0.784 62.447 63.200 0.052 0.000 0.823 109 S HN 0.419 nan 8.310 nan 0.000 0.469 110 Y N 2.324 122.617 120.300 -0.011 0.000 2.163 110 Y HA 0.017 4.555 4.550 -0.019 0.000 0.288 110 Y C 2.596 178.499 175.900 0.005 0.000 1.136 110 Y CA 1.607 59.703 58.100 -0.008 0.000 1.147 110 Y CB -0.661 37.784 38.460 -0.024 0.000 0.987 110 Y HN 0.416 nan 8.280 nan 0.000 0.509 111 E N -0.782 119.409 120.200 -0.016 0.000 2.085 111 E HA -0.219 4.120 4.350 -0.018 0.000 0.194 111 E C 2.294 178.839 176.600 -0.092 0.000 0.994 111 E CA 1.662 58.010 56.400 -0.086 0.000 0.801 111 E CB -0.232 29.462 29.700 -0.011 0.000 0.743 111 E HN 0.420 nan 8.360 nan 0.000 0.453 112 S N -0.087 115.588 115.700 -0.043 0.000 2.368 112 S HA -0.150 4.309 4.470 -0.018 0.000 0.225 112 S C 1.948 176.527 174.600 -0.036 0.000 1.030 112 S CA 0.974 59.158 58.200 -0.028 0.000 0.999 112 S CB -0.241 62.956 63.200 -0.007 0.000 0.844 112 S HN 0.496 nan 8.310 nan 0.000 0.459 113 A N 1.334 124.124 122.820 -0.049 0.000 1.902 113 A HA -0.019 4.290 4.320 -0.018 0.000 0.217 113 A C 2.095 179.685 177.584 0.010 0.000 1.181 113 A CA 1.132 53.156 52.037 -0.022 0.000 0.623 113 A CB -0.724 18.280 19.000 0.007 0.000 0.818 113 A HN 0.465 nan 8.150 nan 0.000 0.443 114 L N -1.141 120.008 121.223 -0.123 0.000 2.046 114 L HA -0.246 4.083 4.340 -0.018 0.000 0.208 114 L C 2.906 179.820 176.870 0.072 0.000 1.077 114 L CA 1.848 56.658 54.840 -0.050 0.000 0.747 114 L CB -0.437 41.450 42.059 -0.288 0.000 0.896 114 L HN 0.487 nan 8.230 nan 0.000 0.432 115 Q N 0.208 120.012 119.800 0.007 0.000 2.020 115 Q HA -0.160 4.168 4.340 -0.018 0.000 0.198 115 Q C 2.399 178.417 176.000 0.031 0.000 0.974 115 Q CA 2.377 58.197 55.803 0.028 0.000 0.829 115 Q CB -0.193 28.547 28.738 0.003 0.000 0.894 115 Q HN 0.526 nan 8.270 nan 0.000 0.433 116 S N -1.427 114.274 115.700 0.002 0.000 2.371 116 S HA -0.010 4.449 4.470 -0.018 0.000 0.224 116 S C 2.140 176.691 174.600 -0.081 0.000 1.029 116 S CA 1.147 59.332 58.200 -0.026 0.000 0.978 116 S CB -0.434 62.747 63.200 -0.031 0.000 0.833 116 S HN 0.258 nan 8.310 nan 0.000 0.466 117 S N 0.409 116.028 115.700 -0.136 0.000 2.425 117 S HA 0.342 4.801 4.470 -0.018 0.000 0.225 117 S C 0.738 174.962 174.600 -0.626 0.000 1.024 117 S CA 0.578 58.529 58.200 -0.414 0.000 0.951 117 S CB -0.241 62.615 63.200 -0.574 0.000 0.796 117 S HN 0.630 nan 8.310 nan 0.000 0.498 118 F N -0.150 119.800 119.950 -0.001 0.000 2.817 118 F HA 0.353 4.869 4.527 -0.019 0.000 0.333 118 F C 1.544 177.382 175.800 0.064 0.000 1.085 118 F CA -0.019 57.991 58.000 0.016 0.000 1.170 118 F CB 0.097 39.060 39.000 -0.062 0.000 1.066 118 F HN 0.180 nan 8.300 nan 0.000 0.564 119 G N 1.714 110.623 108.800 0.181 0.000 2.283 119 G HA2 -0.148 3.801 3.960 -0.018 0.000 0.280 119 G HA3 -0.148 3.801 3.960 -0.018 0.000 0.280 119 G C 0.227 175.234 174.900 0.177 0.000 1.029 119 G CA 0.170 45.363 45.100 0.155 0.000 0.840 119 G HN 0.663 nan 8.290 nan 0.000 0.505 120 A N 0.089 123.008 122.820 0.164 0.000 2.302 120 A HA 0.619 4.928 4.320 -0.018 0.000 0.295 120 A C 0.653 178.272 177.584 0.058 0.000 1.235 120 A CA -0.319 51.792 52.037 0.123 0.000 0.876 120 A CB 0.500 19.527 19.000 0.045 0.000 1.133 120 A HN 0.353 nan 8.150 nan 0.000 0.533 121 E N 1.581 121.836 120.200 0.091 0.000 2.374 121 E HA 0.344 4.683 4.350 -0.018 0.000 0.260 121 E C -0.417 176.080 176.600 -0.172 0.000 1.101 121 E CA -0.089 56.291 56.400 -0.035 0.000 0.907 121 E CB 0.999 30.702 29.700 0.005 0.000 1.014 121 E HN 0.596 nan 8.360 nan 0.000 0.427 122 L N 2.308 123.353 121.223 -0.297 0.000 2.325 122 L HA 0.351 4.680 4.340 -0.018 0.000 0.278 122 L C -0.011 176.555 176.870 -0.506 0.000 1.023 122 L CA -0.556 54.125 54.840 -0.264 0.000 0.811 122 L CB 0.959 42.934 42.059 -0.139 0.000 1.249 122 L HN 0.300 nan 8.230 nan 0.000 0.431 123 H N 2.417 121.467 119.070 -0.035 0.000 2.924 123 H HA 0.306 4.851 4.556 -0.018 0.000 0.333 123 H C -0.926 174.248 175.328 -0.255 0.000 0.979 123 H CA -0.790 55.181 56.048 -0.129 0.000 1.326 123 H CB 1.898 31.618 29.762 -0.070 0.000 1.600 123 H HN 0.432 nan 8.280 nan 0.000 0.520 124 K N 2.402 122.700 120.400 -0.170 0.000 2.322 124 K HA 0.386 4.695 4.320 -0.018 0.000 0.283 124 K C 0.251 176.630 176.600 -0.369 0.000 1.042 124 K CA -0.410 55.750 56.287 -0.212 0.000 0.958 124 K CB 1.234 33.648 32.500 -0.143 0.000 0.984 124 K HN 0.363 nan 8.250 nan 0.000 0.473 125 V N -1.593 118.063 119.914 -0.430 0.000 3.130 125 V HA 0.380 4.489 4.120 -0.018 0.000 0.310 125 V C -0.974 174.844 176.094 -0.459 0.000 1.158 125 V CA -1.060 60.916 62.300 -0.540 0.000 1.029 125 V CB 2.273 33.619 31.823 -0.794 0.000 1.057 125 V HN 0.607 nan 8.190 nan 0.000 0.436 126 D N 1.775 121.964 120.400 -0.352 0.000 2.557 126 D HA 0.334 4.963 4.640 -0.018 0.000 0.236 126 D C 0.489 176.699 176.300 -0.150 0.000 1.154 126 D CA 0.019 53.899 54.000 -0.199 0.000 0.985 126 D CB 0.733 41.467 40.800 -0.110 0.000 1.010 126 D HN 0.554 nan 8.370 nan 0.000 0.516 127 F N 1.673 121.595 119.950 -0.046 0.000 2.126 127 F HA -0.218 4.298 4.527 -0.018 0.000 0.299 127 F C 2.527 178.306 175.800 -0.035 0.000 1.096 127 F CA 0.944 58.918 58.000 -0.044 0.000 1.255 127 F CB -0.561 38.408 39.000 -0.052 0.000 0.997 127 F HN 0.316 nan 8.300 nan 0.000 0.479 128 A N -0.336 122.580 122.820 0.160 0.000 1.873 128 A HA 0.051 4.360 4.320 -0.018 0.000 0.215 128 A C 2.507 180.118 177.584 0.045 0.000 1.186 128 A CA 1.790 53.877 52.037 0.082 0.000 0.616 128 A CB -1.410 17.623 19.000 0.055 0.000 0.823 128 A HN 0.396 nan 8.150 nan 0.000 0.442 129 G N -1.635 107.180 108.800 0.025 0.000 2.719 129 G HA2 0.225 4.174 3.960 -0.018 0.000 0.211 129 G HA3 0.225 4.174 3.960 -0.018 0.000 0.211 129 G C 0.404 175.308 174.900 0.006 0.000 1.140 129 G CA 0.175 45.281 45.100 0.009 0.000 0.790 129 G HN 0.360 nan 8.290 nan 0.000 0.529 130 E N 0.439 120.639 120.200 0.000 0.000 3.898 130 E HA 0.185 4.524 4.350 -0.018 0.000 0.219 130 E C -2.056 174.551 176.600 0.012 0.000 1.207 130 E CA -1.459 54.939 56.400 -0.004 0.000 1.240 130 E CB 1.680 31.363 29.700 -0.028 0.000 1.239 130 E HN 0.130 nan 8.360 nan 0.000 0.422 131 P HA -0.208 nan 4.420 nan 0.000 0.216 131 P C 1.583 178.919 177.300 0.061 0.000 1.150 131 P CA 1.277 64.419 63.100 0.070 0.000 0.843 131 P CB 0.530 32.268 31.700 0.062 0.000 0.787 132 Q N -0.085 119.742 119.800 0.046 0.000 2.046 132 Q HA -0.071 4.258 4.340 -0.018 0.000 0.200 132 Q C 2.109 178.142 176.000 0.055 0.000 0.975 132 Q CA 1.930 57.764 55.803 0.051 0.000 0.836 132 Q CB -1.287 27.477 28.738 0.042 0.000 0.896 132 Q HN 0.090 nan 8.270 nan 0.000 0.428 133 A N 0.332 123.174 122.820 0.036 0.000 1.933 133 A HA -0.084 4.225 4.320 -0.018 0.000 0.218 133 A C 2.274 179.884 177.584 0.045 0.000 1.175 133 A CA 1.907 53.966 52.037 0.037 0.000 0.628 133 A CB -1.179 17.825 19.000 0.006 0.000 0.814 133 A HN 0.517 nan 8.150 nan 0.000 0.444 134 A N -0.908 121.904 122.820 -0.013 0.000 1.877 134 A HA -0.019 4.290 4.320 -0.018 0.000 0.216 134 A C 2.325 179.961 177.584 0.088 0.000 1.186 134 A CA 1.780 53.765 52.037 -0.087 0.000 0.620 134 A CB -1.043 17.802 19.000 -0.259 0.000 0.822 134 A HN 0.718 nan 8.150 nan 0.000 0.443 135 V N 0.277 120.264 119.914 0.123 0.000 2.548 135 V HA -0.170 3.939 4.120 -0.018 0.000 0.249 135 V C 1.897 178.101 176.094 0.183 0.000 1.055 135 V CA 2.524 64.922 62.300 0.163 0.000 1.065 135 V CB -0.683 31.214 31.823 0.125 0.000 0.681 135 V HN 0.533 nan 8.190 nan 0.000 0.462 136 D N -0.300 120.188 120.400 0.146 0.000 2.097 136 D HA -0.199 4.430 4.640 -0.018 0.000 0.195 136 D C 1.821 178.204 176.300 0.138 0.000 0.989 136 D CA 1.697 55.772 54.000 0.125 0.000 0.827 136 D CB -0.383 40.476 40.800 0.097 0.000 0.966 136 D HN 0.543 nan 8.370 nan 0.000 0.456 137 F N 1.321 121.293 119.950 0.037 0.000 2.069 137 F HA -0.250 4.266 4.527 -0.018 0.000 0.298 137 F C 2.230 178.087 175.800 0.095 0.000 1.113 137 F CA 1.196 59.215 58.000 0.031 0.000 1.214 137 F CB -0.309 38.672 39.000 -0.032 0.000 0.978 137 F HN -0.198 nan 8.300 nan 0.000 0.474 138 V N 0.918 120.999 119.914 0.278 0.000 2.332 138 V HA -0.351 3.758 4.120 -0.018 0.000 0.248 138 V C 2.162 178.394 176.094 0.230 0.000 1.055 138 V CA 2.248 64.709 62.300 0.268 0.000 1.038 138 V CB -0.848 31.196 31.823 0.369 0.000 0.651 138 V HN 0.398 nan 8.190 nan 0.000 0.450 139 N N 0.442 119.266 118.700 0.206 0.000 2.244 139 N HA -0.099 4.630 4.740 -0.018 0.000 0.183 139 N C 1.631 177.186 175.510 0.075 0.000 1.016 139 N CA 1.002 54.152 53.050 0.167 0.000 0.866 139 N CB -0.469 38.111 38.487 0.154 0.000 0.980 139 N HN 0.466 nan 8.380 nan 0.000 0.430 140 N N -0.193 118.502 118.700 -0.009 0.000 2.331 140 N HA -0.109 4.620 4.740 -0.018 0.000 0.180 140 N C 1.503 176.933 175.510 -0.133 0.000 1.019 140 N CA 0.299 53.295 53.050 -0.090 0.000 0.881 140 N CB -0.245 38.165 38.487 -0.129 0.000 0.972 140 N HN 0.406 nan 8.380 nan 0.000 0.435 141 W N 1.506 122.598 121.300 -0.346 0.000 2.378 141 W HA -0.109 4.539 4.660 -0.019 0.000 0.313 141 W C 1.963 178.414 176.519 -0.113 0.000 1.197 141 W CA 0.940 58.107 57.345 -0.297 0.000 1.304 141 W CB -0.356 28.904 29.460 -0.334 0.000 1.148 141 W HN -0.252 nan 8.180 nan 0.000 0.494 142 V N 1.431 121.525 119.914 0.299 0.000 2.287 142 V HA -0.380 3.729 4.120 -0.018 0.000 0.248 142 V C 2.434 178.514 176.094 -0.023 0.000 1.053 142 V CA 2.489 64.908 62.300 0.199 0.000 1.027 142 V CB -1.127 30.834 31.823 0.230 0.000 0.646 142 V HN 0.226 nan 8.190 nan 0.000 0.447 143 K N -0.180 120.202 120.400 -0.030 0.000 2.063 143 K HA -0.268 4.041 4.320 -0.018 0.000 0.208 143 K C 2.347 178.868 176.600 -0.132 0.000 1.048 143 K CA 1.960 58.210 56.287 -0.061 0.000 0.928 143 K CB -0.114 32.358 32.500 -0.047 0.000 0.713 143 K HN 0.247 nan 8.250 nan 0.000 0.442 144 R N 0.646 121.014 120.500 -0.221 0.000 2.066 144 R HA -0.043 4.286 4.340 -0.018 0.000 0.232 144 R C 1.922 178.026 176.300 -0.327 0.000 1.131 144 R CA 1.488 57.416 56.100 -0.286 0.000 0.955 144 R CB 0.074 30.174 30.300 -0.333 0.000 0.851 144 R HN -0.011 nan 8.270 nan 0.000 0.432 145 K N -0.344 119.794 120.400 -0.437 0.000 2.288 145 K HA -0.008 4.301 4.320 -0.018 0.000 0.201 145 K C 1.466 178.035 176.600 -0.051 0.000 1.048 145 K CA 1.576 57.634 56.287 -0.382 0.000 0.956 145 K CB -0.178 31.830 32.500 -0.820 0.000 0.746 145 K HN 0.444 nan 8.250 nan 0.000 0.461 146 T N -2.188 112.356 114.554 -0.015 0.000 3.235 146 T HA 0.062 4.401 4.350 -0.018 0.000 0.251 146 T C 0.090 174.871 174.700 0.135 0.000 1.060 146 T CA -0.387 61.789 62.100 0.127 0.000 0.949 146 T CB -0.782 68.155 68.868 0.115 0.000 1.020 146 T HN 0.342 nan 8.240 nan 0.000 0.564 147 H N 1.876 120.798 119.070 -0.247 0.000 2.741 147 H HA -0.161 4.384 4.556 -0.018 0.000 0.305 147 H C -0.239 174.975 175.328 -0.190 0.000 1.169 147 H CA 0.261 56.102 56.048 -0.346 0.000 1.144 147 H CB -1.726 27.573 29.762 -0.772 0.000 1.397 147 H HN 0.497 nan 8.280 nan 0.000 0.409 148 D N -1.599 118.782 120.400 -0.032 0.000 3.028 148 D HA -0.165 4.464 4.640 -0.018 0.000 0.207 148 D C 1.381 177.689 176.300 0.014 0.000 1.100 148 D CA 1.266 55.252 54.000 -0.024 0.000 0.995 148 D CB -0.657 40.117 40.800 -0.043 0.000 1.108 148 D HN 0.467 nan 8.370 nan 0.000 0.421 149 K N -0.151 120.281 120.400 0.053 0.000 2.228 149 K HA 0.167 4.476 4.320 -0.018 0.000 0.202 149 K C 1.107 177.741 176.600 0.056 0.000 1.051 149 K CA 0.601 56.930 56.287 0.070 0.000 0.960 149 K CB 0.675 33.252 32.500 0.129 0.000 0.743 149 K HN 0.382 nan 8.250 nan 0.000 0.458 150 I N 1.082 121.684 120.570 0.054 0.000 2.439 150 I HA 0.136 4.295 4.170 -0.018 0.000 0.283 150 I C 0.824 176.958 176.117 0.027 0.000 1.023 150 I CA -0.248 61.077 61.300 0.042 0.000 1.100 150 I CB 1.902 39.934 38.000 0.052 0.000 1.238 150 I HN -0.044 nan 8.210 nan 0.000 0.445 151 E N 4.333 124.545 120.200 0.021 0.000 2.158 151 E HA 0.041 4.380 4.350 -0.018 0.000 0.191 151 E C -0.095 176.524 176.600 0.032 0.000 0.982 151 E CA 0.937 57.348 56.400 0.018 0.000 0.823 151 E CB 0.418 30.127 29.700 0.014 0.000 0.766 151 E HN 0.472 nan 8.360 nan 0.000 0.468 152 K N 0.223 120.642 120.400 0.032 0.000 2.525 152 K HA 0.259 4.568 4.320 -0.018 0.000 0.254 152 K C -0.115 176.486 176.600 0.001 0.000 0.934 152 K CA -0.259 56.057 56.287 0.049 0.000 0.802 152 K CB 2.151 34.688 32.500 0.062 0.000 1.295 152 K HN -0.095 nan 8.250 nan 0.000 0.433 153 L N 1.688 122.890 121.223 -0.035 0.000 2.168 153 L HA 0.295 4.624 4.340 -0.018 0.000 0.203 153 L C -0.433 176.211 176.870 -0.376 0.000 1.078 153 L CA 1.024 55.701 54.840 -0.272 0.000 0.780 153 L CB 0.434 42.221 42.059 -0.452 0.000 0.939 153 L HN 0.509 nan 8.230 nan 0.000 0.451 154 F N 0.264 120.265 119.950 0.085 0.000 2.375 154 F HA 0.308 4.824 4.527 -0.018 0.000 0.361 154 F C 1.054 176.892 175.800 0.065 0.000 1.117 154 F CA -0.795 57.251 58.000 0.077 0.000 1.037 154 F CB 0.750 39.804 39.000 0.091 0.000 1.192 154 F HN -0.119 nan 8.300 nan 0.000 0.452 155 N N 1.450 120.268 118.700 0.197 0.000 2.494 155 N HA -0.041 4.688 4.740 -0.018 0.000 0.182 155 N C 0.085 175.671 175.510 0.127 0.000 1.076 155 N CA 0.697 53.825 53.050 0.130 0.000 0.908 155 N CB 0.194 38.730 38.487 0.080 0.000 0.967 155 N HN 0.567 nan 8.380 nan 0.000 0.449 156 E N -0.127 120.166 120.200 0.154 0.000 2.393 156 E HA 0.429 4.768 4.350 -0.018 0.000 0.273 156 E C -2.545 174.119 176.600 0.106 0.000 0.918 156 E CA -1.941 54.525 56.400 0.110 0.000 0.773 156 E CB 1.535 31.286 29.700 0.084 0.000 1.275 156 E HN -0.127 nan 8.360 nan 0.000 0.451 157 P HA 0.082 nan 4.420 nan 0.000 0.269 157 P C -0.247 177.057 177.300 0.008 0.000 1.217 157 P CA 0.022 63.152 63.100 0.051 0.000 0.783 157 P CB 0.427 32.157 31.700 0.052 0.000 0.898 158 L N 1.632 122.832 121.223 -0.039 0.000 2.418 158 L HA 0.193 4.522 4.340 -0.018 0.000 0.265 158 L C 0.699 177.538 176.870 -0.052 0.000 1.143 158 L CA -0.593 54.179 54.840 -0.114 0.000 0.809 158 L CB 0.013 41.917 42.059 -0.258 0.000 1.124 158 L HN 0.295 nan 8.230 nan 0.000 0.456 159 D N 2.429 122.788 120.400 -0.068 0.000 2.525 159 D HA -0.012 4.617 4.640 -0.018 0.000 0.235 159 D C -1.575 174.699 176.300 -0.044 0.000 1.137 159 D CA -0.820 53.154 54.000 -0.043 0.000 0.868 159 D CB 0.737 41.510 40.800 -0.045 0.000 1.180 159 D HN 0.294 nan 8.370 nan 0.000 0.465 160 P HA -0.095 nan 4.420 nan 0.000 0.231 160 P C 0.644 177.947 177.300 0.005 0.000 1.158 160 P CA 0.688 63.801 63.100 0.023 0.000 0.763 160 P CB 0.190 31.906 31.700 0.027 0.000 0.805 161 D N -2.430 117.951 120.400 -0.032 0.000 2.340 161 D HA -0.027 4.602 4.640 -0.018 0.000 0.220 161 D C 0.079 176.319 176.300 -0.099 0.000 1.039 161 D CA 0.303 54.278 54.000 -0.042 0.000 0.866 161 D CB -1.170 39.612 40.800 -0.030 0.000 0.913 161 D HN -0.013 nan 8.370 nan 0.000 0.523 162 T N 1.096 115.535 114.554 -0.191 0.000 2.934 162 T HA 0.131 4.470 4.350 -0.018 0.000 0.306 162 T C 1.255 175.708 174.700 -0.411 0.000 1.042 162 T CA 0.085 61.929 62.100 -0.426 0.000 1.145 162 T CB 1.279 69.677 68.868 -0.782 0.000 0.982 162 T HN 0.104 nan 8.240 nan 0.000 0.544 163 L N 2.026 123.047 121.223 -0.337 0.000 2.717 163 L HA 0.446 4.775 4.340 -0.018 0.000 0.239 163 L C -0.301 176.562 176.870 -0.012 0.000 1.086 163 L CA 0.003 54.790 54.840 -0.089 0.000 0.897 163 L CB 0.456 42.484 42.059 -0.051 0.000 1.214 163 L HN 0.361 nan 8.230 nan 0.000 0.508 164 L N -0.056 121.058 121.223 -0.181 0.000 2.513 164 L HA 0.548 4.877 4.340 -0.018 0.000 0.261 164 L C -1.442 175.365 176.870 -0.106 0.000 0.945 164 L CA -0.444 54.388 54.840 -0.013 0.000 0.848 164 L CB 2.201 44.266 42.059 0.011 0.000 1.334 164 L HN -0.353 nan 8.230 nan 0.000 0.407 165 V N 5.672 125.618 119.914 0.054 0.000 2.443 165 V HA 0.463 4.572 4.120 -0.018 0.000 0.293 165 V C -0.192 175.938 176.094 0.061 0.000 1.021 165 V CA -0.569 61.764 62.300 0.054 0.000 0.848 165 V CB 1.526 33.416 31.823 0.112 0.000 0.998 165 V HN 0.602 nan 8.190 nan 0.000 0.424 166 L N 6.212 127.454 121.223 0.032 0.000 2.290 166 L HA 0.559 4.888 4.340 -0.018 0.000 0.284 166 L C -0.575 176.279 176.870 -0.026 0.000 1.078 166 L CA -0.131 54.695 54.840 -0.023 0.000 0.815 166 L CB 0.779 42.815 42.059 -0.039 0.000 1.162 166 L HN 0.427 nan 8.230 nan 0.000 0.435 167 L N 4.234 125.380 121.223 -0.129 0.000 2.365 167 L HA 0.531 4.860 4.340 -0.018 0.000 0.273 167 L C -0.239 176.625 176.870 -0.011 0.000 1.000 167 L CA -0.379 54.383 54.840 -0.131 0.000 0.819 167 L CB 1.961 43.715 42.059 -0.508 0.000 1.284 167 L HN 0.606 nan 8.230 nan 0.000 0.418 168 N N 1.898 120.716 118.700 0.198 0.000 2.269 168 N HA 0.798 5.527 4.740 -0.018 0.000 0.304 168 N C -1.725 174.067 175.510 0.470 0.000 1.072 168 N CA -0.267 52.992 53.050 0.348 0.000 0.802 168 N CB 2.669 41.300 38.487 0.241 0.000 1.348 168 N HN 0.724 nan 8.380 nan 0.000 0.484 169 A N 3.059 126.168 122.820 0.481 0.000 2.435 169 A HA 0.733 5.042 4.320 -0.018 0.000 0.304 169 A C -1.201 176.548 177.584 0.275 0.000 1.064 169 A CA -0.740 51.486 52.037 0.316 0.000 0.727 169 A CB 1.209 20.290 19.000 0.134 0.000 1.284 169 A HN 0.703 nan 8.150 nan 0.000 0.415 170 I N 0.798 121.529 120.570 0.269 0.000 2.619 170 I HA 0.673 4.832 4.170 -0.018 0.000 0.292 170 I C -2.073 174.245 176.117 0.335 0.000 1.100 170 I CA -0.820 60.646 61.300 0.276 0.000 1.043 170 I CB 1.970 40.114 38.000 0.239 0.000 1.239 170 I HN 0.786 nan 8.210 nan 0.000 0.420 171 Y N 7.634 127.995 120.300 0.102 0.000 2.442 171 Y HA 0.612 5.152 4.550 -0.017 0.000 0.344 171 Y C -2.122 173.760 175.900 -0.030 0.000 0.976 171 Y CA -0.911 57.167 58.100 -0.037 0.000 1.040 171 Y CB 1.698 39.905 38.460 -0.423 0.000 1.228 171 Y HN 0.507 nan 8.280 nan 0.000 0.451 172 F N 6.661 126.053 119.950 -0.930 0.000 2.547 172 F HA 0.630 5.146 4.527 -0.018 0.000 0.316 172 F C -1.652 173.489 175.800 -1.098 0.000 1.121 172 F CA -0.761 56.751 58.000 -0.813 0.000 0.911 172 F CB 1.483 40.205 39.000 -0.464 0.000 1.179 172 F HN 0.510 nan 8.300 nan 0.000 0.443 173 K N 4.455 123.852 120.400 -1.672 0.000 2.541 173 K HA 0.726 5.035 4.320 -0.018 0.000 0.250 173 K C -1.229 174.405 176.600 -1.611 0.000 0.950 173 K CA -0.686 54.750 56.287 -1.418 0.000 0.805 173 K CB 1.719 33.811 32.500 -0.679 0.000 1.166 173 K HN 0.930 nan 8.250 nan 0.000 0.430 174 G N 2.780 110.627 108.800 -1.588 0.000 2.563 174 G HA2 0.402 4.351 3.960 -0.018 0.000 0.302 174 G HA3 0.402 4.351 3.960 -0.018 0.000 0.302 174 G C -1.383 173.212 174.900 -0.510 0.000 1.301 174 G CA -0.683 43.774 45.100 -1.072 0.000 0.965 174 G HN 0.580 nan 8.290 nan 0.000 0.480 175 E N 0.638 120.740 120.200 -0.162 0.000 2.191 175 E HA 0.232 4.571 4.350 -0.018 0.000 0.274 175 E C -0.895 175.817 176.600 0.186 0.000 0.948 175 E CA -0.931 55.440 56.400 -0.048 0.000 0.802 175 E CB 1.828 31.515 29.700 -0.022 0.000 1.137 175 E HN 0.587 nan 8.360 nan 0.000 0.397 176 W N 2.499 123.927 121.300 0.212 0.000 2.193 176 W HA 0.018 4.668 4.660 -0.018 0.000 0.338 176 W C 1.870 178.403 176.519 0.024 0.000 1.310 176 W CA -0.226 57.150 57.345 0.052 0.000 1.243 176 W CB 0.361 29.813 29.460 -0.013 0.000 1.165 176 W HN 0.630 nan 8.180 nan 0.000 0.566 177 N N 0.832 119.690 118.700 0.263 0.000 2.104 177 N HA -0.143 4.586 4.740 -0.018 0.000 0.190 177 N C 0.004 175.558 175.510 0.075 0.000 1.024 177 N CA 1.182 54.315 53.050 0.139 0.000 0.853 177 N CB 0.110 38.654 38.487 0.096 0.000 1.008 177 N HN 0.287 nan 8.380 nan 0.000 0.424 178 T N 1.306 115.869 114.554 0.015 0.000 2.842 178 T HA 0.534 4.873 4.350 -0.018 0.000 0.308 178 T C -0.385 174.231 174.700 -0.140 0.000 1.041 178 T CA -0.631 61.414 62.100 -0.090 0.000 0.964 178 T CB 1.415 70.159 68.868 -0.205 0.000 0.972 178 T HN 0.333 nan 8.240 nan 0.000 0.460 179 A N 3.432 126.253 122.820 0.001 0.000 2.483 179 A HA 0.553 4.862 4.320 -0.018 0.000 0.238 179 A C -0.011 177.506 177.584 -0.111 0.000 1.070 179 A CA -0.195 51.895 52.037 0.087 0.000 0.770 179 A CB -0.201 18.888 19.000 0.148 0.000 1.008 179 A HN 0.728 nan 8.150 nan 0.000 0.497 180 F N 0.737 120.676 119.950 -0.018 0.000 2.506 180 F HA 0.279 4.794 4.527 -0.020 0.000 0.351 180 F C 0.747 176.544 175.800 -0.005 0.000 1.136 180 F CA 0.192 58.165 58.000 -0.045 0.000 1.298 180 F CB 0.784 39.751 39.000 -0.055 0.000 1.145 180 F HN 0.234 nan 8.300 nan 0.000 0.593 181 V N 4.112 124.120 119.914 0.157 0.000 2.372 181 V HA 0.031 4.140 4.120 -0.018 0.000 0.261 181 V C 1.137 177.227 176.094 -0.005 0.000 1.055 181 V CA -0.399 61.906 62.300 0.008 0.000 0.930 181 V CB 0.817 32.575 31.823 -0.109 0.000 1.031 181 V HN 0.781 nan 8.190 nan 0.000 0.479 182 K N 3.404 123.800 120.400 -0.006 0.000 2.097 182 K HA -0.194 4.115 4.320 -0.018 0.000 0.206 182 K C 1.920 178.503 176.600 -0.029 0.000 1.049 182 K CA 1.734 58.025 56.287 0.007 0.000 0.933 182 K CB 0.132 32.639 32.500 0.012 0.000 0.717 182 K HN 0.784 nan 8.250 nan 0.000 0.442 183 E N -0.461 119.669 120.200 -0.116 0.000 2.267 183 E HA -0.209 4.130 4.350 -0.018 0.000 0.197 183 E C 0.837 177.430 176.600 -0.012 0.000 0.998 183 E CA 1.328 57.660 56.400 -0.114 0.000 0.830 183 E CB 0.052 29.625 29.700 -0.212 0.000 0.751 183 E HN 0.566 nan 8.360 nan 0.000 0.491 184 H N -1.450 117.640 119.070 0.033 0.000 2.551 184 H HA 0.144 4.689 4.556 -0.018 0.000 0.271 184 H C -0.068 175.278 175.328 0.030 0.000 0.984 184 H CA -0.267 55.800 56.048 0.032 0.000 1.164 184 H CB 0.665 30.451 29.762 0.041 0.000 1.437 184 H HN -0.073 nan 8.280 nan 0.000 0.550 185 T N 2.480 117.107 114.554 0.121 0.000 2.888 185 T HA 0.086 4.425 4.350 -0.018 0.000 0.301 185 T C 0.208 174.937 174.700 0.048 0.000 1.001 185 T CA 0.124 62.262 62.100 0.063 0.000 1.147 185 T CB 0.867 69.750 68.868 0.026 0.000 0.931 185 T HN 0.268 nan 8.240 nan 0.000 0.541 186 E N 1.743 121.964 120.200 0.034 0.000 2.433 186 E HA 0.267 4.606 4.350 -0.018 0.000 0.278 186 E C -0.768 175.839 176.600 0.012 0.000 0.976 186 E CA -1.056 55.358 56.400 0.024 0.000 0.793 186 E CB 1.315 31.032 29.700 0.028 0.000 1.311 186 E HN 0.304 nan 8.360 nan 0.000 0.460 187 K N 2.048 122.452 120.400 0.007 0.000 2.436 187 K HA 0.223 4.532 4.320 -0.018 0.000 0.282 187 K C 0.207 176.811 176.600 0.006 0.000 1.044 187 K CA 0.257 56.546 56.287 0.003 0.000 1.028 187 K CB 0.450 32.950 32.500 0.000 0.000 0.919 187 K HN 0.369 nan 8.250 nan 0.000 0.474 188 R N 1.391 121.897 120.500 0.011 0.000 2.836 188 R HA 0.194 4.523 4.340 -0.018 0.000 0.269 188 R C -0.319 175.991 176.300 0.017 0.000 1.010 188 R CA -0.969 55.139 56.100 0.014 0.000 0.930 188 R CB 1.774 32.090 30.300 0.026 0.000 1.218 188 R HN 0.552 nan 8.270 nan 0.000 0.473 189 Q N 1.574 121.365 119.800 -0.015 0.000 2.330 189 Q HA 0.087 4.416 4.340 -0.018 0.000 0.279 189 Q C -1.423 174.570 176.000 -0.012 0.000 1.024 189 Q CA 0.596 56.346 55.803 -0.088 0.000 0.900 189 Q CB 0.481 29.107 28.738 -0.186 0.000 1.221 189 Q HN 0.449 nan 8.270 nan 0.000 0.396 190 F N 3.880 123.695 119.950 -0.225 0.000 2.574 190 F HA 0.391 4.916 4.527 -0.002 0.000 0.313 190 F C -1.682 173.998 175.800 -0.200 0.000 1.130 190 F CA -0.985 56.944 58.000 -0.117 0.000 0.936 190 F CB 1.135 40.130 39.000 -0.008 0.000 1.219 190 F HN 0.487 nan 8.300 nan 0.000 0.445 191 F N 4.903 124.571 119.950 -0.470 0.000 2.423 191 F HA 0.285 4.822 4.527 0.017 0.000 0.356 191 F C 0.523 176.198 175.800 -0.208 0.000 1.170 191 F CA -0.502 57.346 58.000 -0.252 0.000 1.163 191 F CB -0.201 38.668 39.000 -0.218 0.000 1.318 191 F HN 0.348 nan 8.300 nan 0.000 0.569 192 N N 1.940 120.774 118.700 0.223 0.000 2.454 192 N HA 0.162 4.891 4.740 -0.018 0.000 0.260 192 N C 1.177 176.799 175.510 0.187 0.000 1.218 192 N CA 1.020 54.249 53.050 0.298 0.000 0.904 192 N CB 0.981 39.610 38.487 0.237 0.000 1.065 192 N HN 0.841 nan 8.380 nan 0.000 0.462 193 G N 1.387 110.290 108.800 0.173 0.000 2.180 193 G HA2 -0.266 3.683 3.960 -0.018 0.000 0.263 193 G HA3 -0.266 3.683 3.960 -0.018 0.000 0.263 193 G C 0.957 175.906 174.900 0.082 0.000 0.989 193 G CA 0.900 46.066 45.100 0.110 0.000 0.692 193 G HN 1.316 nan 8.290 nan 0.000 0.526 194 G N -2.661 106.189 108.800 0.083 0.000 2.184 194 G HA2 -0.094 3.855 3.960 -0.018 0.000 0.264 194 G HA3 -0.094 3.855 3.960 -0.018 0.000 0.264 194 G C 1.558 176.459 174.900 0.002 0.000 0.975 194 G CA 2.176 47.291 45.100 0.024 0.000 0.642 194 G HN 2.286 nan 8.290 nan 0.000 0.536 195 V N -4.477 115.503 119.914 0.110 0.000 3.408 195 V HA 0.484 4.593 4.120 -0.018 0.000 0.263 195 V C 0.715 176.954 176.094 0.243 0.000 1.503 195 V CA 1.164 63.535 62.300 0.119 0.000 1.046 195 V CB 0.736 32.588 31.823 0.048 0.000 0.851 195 V HN 0.338 nan 8.190 nan 0.000 0.435 196 T N 5.336 120.023 114.554 0.222 0.000 2.853 196 T HA 0.471 4.810 4.350 -0.018 0.000 0.317 196 T C -2.822 171.932 174.700 0.089 0.000 1.059 196 T CA -1.037 61.153 62.100 0.151 0.000 0.954 196 T CB 1.256 70.185 68.868 0.103 0.000 0.994 196 T HN 0.373 nan 8.240 nan 0.000 0.479 197 P HA 0.220 nan 4.420 nan 0.000 0.271 197 P C -0.318 176.910 177.300 -0.119 0.000 1.233 197 P CA -0.182 62.751 63.100 -0.278 0.000 0.764 197 P CB 0.667 32.171 31.700 -0.326 0.000 0.825 198 V N 0.688 120.550 119.914 -0.086 0.000 3.074 198 V HA 0.607 4.716 4.120 -0.018 0.000 0.314 198 V C -0.364 175.720 176.094 -0.016 0.000 1.117 198 V CA -1.044 61.247 62.300 -0.014 0.000 1.014 198 V CB 2.637 34.487 31.823 0.045 0.000 1.057 198 V HN 0.247 nan 8.190 nan 0.000 0.438 199 E N 1.624 121.820 120.200 -0.008 0.000 2.175 199 E HA 0.643 4.982 4.350 -0.018 0.000 0.278 199 E C -0.700 175.903 176.600 0.004 0.000 0.969 199 E CA -0.300 56.098 56.400 -0.004 0.000 0.796 199 E CB 2.073 31.766 29.700 -0.012 0.000 1.104 199 E HN 1.048 nan 8.360 nan 0.000 0.395 200 V N -0.765 119.154 119.914 0.008 0.000 3.007 200 V HA 0.421 4.530 4.120 -0.018 0.000 0.311 200 V C -0.372 175.713 176.094 -0.014 0.000 1.120 200 V CA -1.247 61.043 62.300 -0.016 0.000 0.980 200 V CB 2.202 33.988 31.823 -0.062 0.000 1.033 200 V HN 0.333 nan 8.190 nan 0.000 0.429 201 D N 2.587 122.974 120.400 -0.022 0.000 2.472 201 D HA 0.324 4.953 4.640 -0.018 0.000 0.248 201 D C 0.086 176.368 176.300 -0.031 0.000 1.174 201 D CA 0.857 54.844 54.000 -0.022 0.000 0.883 201 D CB 0.974 41.758 40.800 -0.027 0.000 1.149 201 D HN 0.830 nan 8.370 nan 0.000 0.488 202 T N 3.400 117.940 114.554 -0.023 0.000 2.841 202 T HA 0.383 4.722 4.350 -0.018 0.000 0.285 202 T C 0.525 175.196 174.700 -0.047 0.000 0.991 202 T CA -0.690 61.389 62.100 -0.033 0.000 0.966 202 T CB 1.078 69.950 68.868 0.007 0.000 0.962 202 T HN 0.108 nan 8.240 nan 0.000 0.438 203 M N 2.481 121.996 119.600 -0.142 0.000 2.359 203 M HA 0.553 5.022 4.480 -0.018 0.000 0.322 203 M C 0.259 176.587 176.300 0.047 0.000 1.166 203 M CA -0.663 54.543 55.300 -0.155 0.000 1.067 203 M CB 1.266 33.486 32.600 -0.634 0.000 1.523 203 M HN 0.321 nan 8.290 nan 0.000 0.467 204 R N 2.407 123.079 120.500 0.286 0.000 2.574 204 R HA 0.719 5.048 4.340 -0.018 0.000 0.288 204 R C -2.180 174.331 176.300 0.352 0.000 1.004 204 R CA -0.657 55.634 56.100 0.319 0.000 0.895 204 R CB 1.501 31.905 30.300 0.173 0.000 1.191 204 R HN 0.687 nan 8.270 nan 0.000 0.444 205 L N -0.157 121.167 121.223 0.169 0.000 2.415 205 L HA 0.684 5.013 4.340 -0.018 0.000 0.256 205 L C -1.189 175.638 176.870 -0.072 0.000 1.010 205 L CA -0.704 54.093 54.840 -0.071 0.000 0.826 205 L CB 1.996 43.774 42.059 -0.468 0.000 1.405 205 L HN 0.691 nan 8.230 nan 0.000 0.410 206 E N 0.975 121.128 120.200 -0.078 0.000 2.244 206 E HA 0.840 5.178 4.350 -0.018 0.000 0.260 206 E C -1.492 175.050 176.600 -0.097 0.000 0.884 206 E CA -0.510 55.843 56.400 -0.079 0.000 0.777 206 E CB 1.672 31.343 29.700 -0.049 0.000 1.197 206 E HN 1.181 nan 8.360 nan 0.000 0.416 207 A N 3.973 126.723 122.820 -0.117 0.000 2.564 207 A HA 0.535 4.844 4.320 -0.018 0.000 0.291 207 A C -1.241 176.279 177.584 -0.107 0.000 1.102 207 A CA -0.894 51.077 52.037 -0.111 0.000 0.660 207 A CB 1.163 20.080 19.000 -0.139 0.000 1.283 207 A HN 0.643 nan 8.150 nan 0.000 0.430 208 R N 0.470 120.919 120.500 -0.085 0.000 2.351 208 R HA 0.451 4.780 4.340 -0.018 0.000 0.318 208 R C -0.876 175.376 176.300 -0.080 0.000 1.055 208 R CA 0.325 56.381 56.100 -0.073 0.000 0.968 208 R CB 0.096 30.366 30.300 -0.050 0.000 0.974 208 R HN 0.457 nan 8.270 nan 0.000 0.439 209 I N 2.977 123.497 120.570 -0.083 0.000 2.582 209 I HA 0.208 4.367 4.170 -0.018 0.000 0.292 209 I C 0.094 176.188 176.117 -0.038 0.000 1.066 209 I CA -0.974 60.273 61.300 -0.089 0.000 1.053 209 I CB 2.011 39.924 38.000 -0.144 0.000 1.241 209 I HN 0.447 nan 8.210 nan 0.000 0.421 210 K N 5.172 125.556 120.400 -0.028 0.000 2.436 210 K HA 0.120 4.429 4.320 -0.018 0.000 0.282 210 K C -1.199 175.412 176.600 0.019 0.000 1.044 210 K CA 0.527 56.814 56.287 -0.000 0.000 1.028 210 K CB 0.368 32.864 32.500 -0.007 0.000 0.919 210 K HN 0.453 nan 8.250 nan 0.000 0.474 211 Y N 2.028 122.262 120.300 -0.111 0.000 2.513 211 Y HA 0.477 5.014 4.550 -0.022 0.000 0.340 211 Y C -1.343 174.479 175.900 -0.131 0.000 1.055 211 Y CA -1.108 56.907 58.100 -0.141 0.000 1.020 211 Y CB 1.840 40.212 38.460 -0.146 0.000 1.301 211 Y HN 0.586 nan 8.280 nan 0.000 0.453 212 R N 4.604 124.467 120.500 -1.062 0.000 2.604 212 R HA 0.432 4.761 4.340 -0.018 0.000 0.261 212 R C -2.561 173.041 176.300 -1.163 0.000 1.080 212 R CA -0.672 54.788 56.100 -1.067 0.000 0.917 212 R CB 0.952 30.687 30.300 -0.943 0.000 1.252 212 R HN 0.621 nan 8.270 nan 0.000 0.456 213 F N 4.753 124.143 119.950 -0.933 0.000 2.404 213 F HA 0.595 5.091 4.527 -0.051 0.000 0.345 213 F C -1.378 174.038 175.800 -0.640 0.000 1.110 213 F CA -0.587 57.083 58.000 -0.549 0.000 1.130 213 F CB 0.624 39.511 39.000 -0.189 0.000 1.129 213 F HN 0.430 nan 8.300 nan 0.000 0.500 214 F N 5.551 124.837 119.950 -1.108 0.000 2.402 214 F HA 0.223 4.733 4.527 -0.027 0.000 0.355 214 F C 1.017 176.207 175.800 -1.015 0.000 1.123 214 F CA -0.701 56.814 58.000 -0.808 0.000 1.021 214 F CB 1.289 39.902 39.000 -0.646 0.000 1.160 214 F HN 0.517 nan 8.300 nan 0.000 0.451 215 D N 1.525 121.691 120.400 -0.390 0.000 2.264 215 D HA -0.190 4.439 4.640 -0.018 0.000 0.208 215 D C 1.793 178.084 176.300 -0.016 0.000 0.966 215 D CA 1.573 55.503 54.000 -0.117 0.000 0.864 215 D CB 0.156 41.034 40.800 0.130 0.000 0.933 215 D HN 0.592 nan 8.370 nan 0.000 0.499 216 D N 0.116 120.536 120.400 0.034 0.000 2.117 216 D HA -0.189 4.440 4.640 -0.018 0.000 0.197 216 D C 1.673 178.011 176.300 0.064 0.000 0.987 216 D CA 1.110 55.152 54.000 0.070 0.000 0.829 216 D CB -0.598 40.258 40.800 0.095 0.000 0.961 216 D HN 0.359 nan 8.370 nan 0.000 0.460 217 L N -0.919 120.344 121.223 0.067 0.000 2.808 217 L HA 0.183 4.512 4.340 -0.018 0.000 0.246 217 L C -0.330 176.567 176.870 0.045 0.000 1.153 217 L CA -0.355 54.531 54.840 0.076 0.000 0.956 217 L CB -0.112 42.029 42.059 0.136 0.000 1.270 217 L HN -0.152 nan 8.230 nan 0.000 0.528 218 Q N 0.410 120.186 119.800 -0.040 0.000 2.453 218 Q HA -0.171 4.158 4.340 -0.018 0.000 0.350 218 Q C -0.637 175.394 176.000 0.051 0.000 1.447 218 Q CA 0.521 56.334 55.803 0.017 0.000 0.968 218 Q CB -1.955 26.913 28.738 0.217 0.000 1.175 218 Q HN 0.237 nan 8.270 nan 0.000 0.354 219 V N 0.140 119.930 119.914 -0.205 0.000 2.733 219 V HA 0.417 4.526 4.120 -0.018 0.000 0.306 219 V C -0.482 175.607 176.094 -0.010 0.000 1.084 219 V CA -0.678 61.628 62.300 0.010 0.000 0.905 219 V CB 2.165 33.999 31.823 0.018 0.000 1.010 219 V HN 0.459 nan 8.190 nan 0.000 0.424 220 E N 3.995 124.353 120.200 0.263 0.000 2.249 220 E HA 0.625 4.964 4.350 -0.018 0.000 0.280 220 E C -1.224 175.553 176.600 0.295 0.000 1.016 220 E CA -0.450 56.125 56.400 0.293 0.000 0.830 220 E CB 2.139 32.194 29.700 0.592 0.000 1.081 220 E HN 0.563 nan 8.360 nan 0.000 0.395 221 V N 3.701 123.633 119.914 0.030 0.000 2.588 221 V HA 0.409 4.518 4.120 -0.018 0.000 0.304 221 V C -0.203 175.798 176.094 -0.156 0.000 1.042 221 V CA -0.788 61.544 62.300 0.054 0.000 0.877 221 V CB 1.632 33.498 31.823 0.072 0.000 0.996 221 V HN 0.521 nan 8.190 nan 0.000 0.425 222 V N 1.406 121.210 119.914 -0.184 0.000 3.074 222 V HA 0.763 4.872 4.120 -0.018 0.000 0.314 222 V C -0.777 175.288 176.094 -0.048 0.000 1.117 222 V CA -0.715 61.435 62.300 -0.250 0.000 1.014 222 V CB 2.382 33.848 31.823 -0.595 0.000 1.057 222 V HN 0.868 nan 8.190 nan 0.000 0.438 223 E N 2.215 122.395 120.200 -0.034 0.000 2.199 223 E HA 0.557 4.896 4.350 -0.018 0.000 0.265 223 E C -1.423 175.176 176.600 -0.003 0.000 0.882 223 E CA -0.628 55.800 56.400 0.046 0.000 0.759 223 E CB 2.350 32.088 29.700 0.065 0.000 1.148 223 E HN 0.656 nan 8.360 nan 0.000 0.412 224 L N 5.658 126.897 121.223 0.026 0.000 2.264 224 L HA 0.379 4.708 4.340 -0.018 0.000 0.287 224 L C -2.176 174.715 176.870 0.036 0.000 1.039 224 L CA -1.991 52.805 54.840 -0.073 0.000 0.829 224 L CB 0.549 42.440 42.059 -0.281 0.000 1.211 224 L HN 0.214 nan 8.230 nan 0.000 0.427 225 P HA 0.185 nan 4.420 nan 0.000 0.281 225 P C -1.058 176.273 177.300 0.052 0.000 1.249 225 P CA -0.261 62.890 63.100 0.085 0.000 0.810 225 P CB 0.791 32.555 31.700 0.105 0.000 1.008 226 Y N -0.037 120.482 120.300 0.364 0.000 2.340 226 Y HA 0.265 4.804 4.550 -0.018 0.000 0.327 226 Y C 1.815 177.839 175.900 0.208 0.000 1.321 226 Y CA -0.582 57.684 58.100 0.276 0.000 1.433 226 Y CB 0.364 38.967 38.460 0.238 0.000 1.373 226 Y HN 0.094 nan 8.280 nan 0.000 0.538 227 R N 0.745 121.430 120.500 0.307 0.000 2.538 227 R HA 0.100 4.429 4.340 -0.018 0.000 0.282 227 R C 0.964 177.379 176.300 0.191 0.000 1.009 227 R CA 1.058 57.273 56.100 0.192 0.000 1.063 227 R CB -0.610 29.768 30.300 0.130 0.000 0.945 227 R HN 1.079 nan 8.270 nan 0.000 0.414 228 G N 1.753 110.639 108.800 0.144 0.000 2.225 228 G HA2 -0.346 3.603 3.960 -0.018 0.000 0.254 228 G HA3 -0.346 3.603 3.960 -0.018 0.000 0.254 228 G C 0.596 175.575 174.900 0.132 0.000 0.988 228 G CA 0.089 45.264 45.100 0.126 0.000 0.625 228 G HN 0.648 nan 8.290 nan 0.000 0.527 229 L N -0.450 120.875 121.223 0.170 0.000 4.884 229 L HA -0.268 4.061 4.340 -0.018 0.000 0.430 229 L C 1.711 178.668 176.870 0.144 0.000 1.087 229 L CA 1.665 56.597 54.840 0.154 0.000 1.033 229 L CB -2.035 40.080 42.059 0.094 0.000 2.030 229 L HN 0.625 nan 8.230 nan 0.000 0.762 230 D N -0.550 119.942 120.400 0.155 0.000 2.289 230 D HA -0.043 4.586 4.640 -0.018 0.000 0.207 230 D C 0.560 176.799 176.300 -0.103 0.000 0.966 230 D CA 0.947 54.960 54.000 0.021 0.000 0.868 230 D CB 0.026 40.819 40.800 -0.012 0.000 0.943 230 D HN 0.494 nan 8.370 nan 0.000 0.514 231 Y N -0.508 119.966 120.300 0.290 0.000 2.509 231 Y HA 0.554 5.093 4.550 -0.019 0.000 0.341 231 Y C 0.411 176.616 175.900 0.508 0.000 1.038 231 Y CA -0.772 57.563 58.100 0.391 0.000 1.089 231 Y CB 2.582 41.314 38.460 0.452 0.000 1.241 231 Y HN -0.290 nan 8.280 nan 0.000 0.468 232 T N 2.836 117.773 114.554 0.638 0.000 2.868 232 T HA 0.433 4.772 4.350 -0.018 0.000 0.306 232 T C -1.524 173.518 174.700 0.570 0.000 1.224 232 T CA -0.831 61.557 62.100 0.480 0.000 1.012 232 T CB 1.147 70.186 68.868 0.286 0.000 1.221 232 T HN 0.665 nan 8.240 nan 0.000 0.499 233 M N 3.476 123.372 119.600 0.493 0.000 2.066 233 M HA 0.699 5.168 4.480 -0.018 0.000 0.340 233 M C -0.423 176.171 176.300 0.488 0.000 1.053 233 M CA -0.713 54.942 55.300 0.592 0.000 0.983 233 M CB 0.467 33.478 32.600 0.686 0.000 1.520 233 M HN 0.675 nan 8.290 nan 0.000 0.428 234 A N 6.757 129.913 122.820 0.559 0.000 2.328 234 A HA 0.651 4.960 4.320 -0.018 0.000 0.284 234 A C -0.694 177.296 177.584 0.677 0.000 1.160 234 A CA -0.476 51.865 52.037 0.506 0.000 0.818 234 A CB 0.109 19.397 19.000 0.481 0.000 1.087 234 A HN 0.927 nan 8.150 nan 0.000 0.504 235 I N 2.677 123.568 120.570 0.534 0.000 2.406 235 I HA 0.295 4.454 4.170 -0.018 0.000 0.290 235 I C -1.164 175.315 176.117 0.604 0.000 0.999 235 I CA -0.640 61.043 61.300 0.637 0.000 1.124 235 I CB 1.824 40.155 38.000 0.551 0.000 1.289 235 I HN 0.378 nan 8.210 nan 0.000 0.441 236 L N 7.138 128.749 121.223 0.646 0.000 2.294 236 L HA 0.442 4.771 4.340 -0.018 0.000 0.283 236 L C -0.748 176.396 176.870 0.457 0.000 1.015 236 L CA -0.310 54.840 54.840 0.517 0.000 0.831 236 L CB 1.436 43.812 42.059 0.528 0.000 1.217 236 L HN 0.406 nan 8.230 nan 0.000 0.420 237 L N 7.282 128.730 121.223 0.376 0.000 2.295 237 L HA 0.668 4.997 4.340 -0.018 0.000 0.281 237 L C -2.371 174.649 176.870 0.251 0.000 1.018 237 L CA -1.729 53.236 54.840 0.209 0.000 0.841 237 L CB 1.251 43.245 42.059 -0.110 0.000 1.218 237 L HN 0.306 nan 8.230 nan 0.000 0.424 238 P HA 0.040 nan 4.420 nan 0.000 0.266 238 P C 0.156 177.655 177.300 0.331 0.000 1.195 238 P CA -0.003 63.269 63.100 0.286 0.000 0.768 238 P CB 0.656 32.515 31.700 0.264 0.000 0.838 239 K N 2.349 122.904 120.400 0.259 0.000 2.009 239 K HA -0.137 4.172 4.320 -0.018 0.000 0.210 239 K C 0.476 177.092 176.600 0.027 0.000 1.049 239 K CA 1.358 57.767 56.287 0.203 0.000 0.929 239 K CB 0.051 32.694 32.500 0.239 0.000 0.714 239 K HN 0.439 nan 8.250 nan 0.000 0.440 240 E N 1.045 121.239 120.200 -0.010 0.000 2.343 240 E HA 0.010 4.349 4.350 -0.018 0.000 0.269 240 E C 0.543 176.948 176.600 -0.324 0.000 1.047 240 E CA -0.196 56.111 56.400 -0.153 0.000 0.874 240 E CB 1.058 30.711 29.700 -0.078 0.000 1.033 240 E HN 0.195 nan 8.360 nan 0.000 0.409 241 N N 0.748 119.132 118.700 -0.526 0.000 2.137 241 N HA -0.132 4.597 4.740 -0.018 0.000 0.190 241 N C 1.257 176.639 175.510 -0.212 0.000 1.017 241 N CA 1.678 54.343 53.050 -0.641 0.000 0.859 241 N CB -0.125 37.958 38.487 -0.673 0.000 1.002 241 N HN 0.526 nan 8.380 nan 0.000 0.428 242 T N -3.711 110.758 114.554 -0.140 0.000 3.206 242 T HA 0.304 4.643 4.350 -0.018 0.000 0.253 242 T C 1.490 176.198 174.700 0.013 0.000 1.042 242 T CA 0.007 62.083 62.100 -0.040 0.000 0.931 242 T CB 0.158 68.994 68.868 -0.052 0.000 1.029 242 T HN 0.101 nan 8.240 nan 0.000 0.564 243 G N 0.689 109.514 108.800 0.042 0.000 2.744 243 G HA2 0.007 3.956 3.960 -0.018 0.000 0.211 243 G HA3 0.007 3.956 3.960 -0.018 0.000 0.211 243 G C 1.332 176.296 174.900 0.106 0.000 1.143 243 G CA 0.369 45.515 45.100 0.076 0.000 0.788 243 G HN 0.432 nan 8.290 nan 0.000 0.534 244 V N 0.332 120.319 119.914 0.123 0.000 2.343 244 V HA -0.110 3.999 4.120 -0.018 0.000 0.247 244 V C 2.658 178.806 176.094 0.090 0.000 1.051 244 V CA 2.198 64.574 62.300 0.128 0.000 1.036 244 V CB -0.036 31.866 31.823 0.131 0.000 0.654 244 V HN 0.323 nan 8.190 nan 0.000 0.451 245 E N 0.300 120.538 120.200 0.063 0.000 2.051 245 E HA -0.136 4.203 4.350 -0.018 0.000 0.192 245 E C 2.193 178.819 176.600 0.043 0.000 0.991 245 E CA 1.453 57.878 56.400 0.041 0.000 0.799 245 E CB -0.879 28.837 29.700 0.027 0.000 0.748 245 E HN 0.678 nan 8.360 nan 0.000 0.449 246 G N 1.577 110.406 108.800 0.048 0.000 2.422 246 G HA2 -0.238 3.711 3.960 -0.018 0.000 0.218 246 G HA3 -0.238 3.711 3.960 -0.018 0.000 0.218 246 G C 1.640 176.579 174.900 0.065 0.000 1.146 246 G CA 0.791 45.919 45.100 0.047 0.000 0.769 246 G HN 0.207 nan 8.290 nan 0.000 0.547 247 L N 0.938 122.216 121.223 0.091 0.000 1.994 247 L HA 0.019 4.348 4.340 -0.018 0.000 0.208 247 L C 2.688 179.628 176.870 0.116 0.000 1.071 247 L CA 2.672 57.586 54.840 0.123 0.000 0.745 247 L CB -0.700 41.458 42.059 0.165 0.000 0.892 247 L HN 0.279 nan 8.230 nan 0.000 0.431 248 K N -1.286 119.176 120.400 0.102 0.000 2.074 248 K HA -0.239 4.070 4.320 -0.018 0.000 0.209 248 K C 2.062 178.688 176.600 0.043 0.000 1.048 248 K CA 1.761 58.095 56.287 0.079 0.000 0.926 248 K CB -0.107 32.420 32.500 0.045 0.000 0.713 248 K HN 0.407 nan 8.250 nan 0.000 0.444 249 Q N 0.308 120.126 119.800 0.030 0.000 2.224 249 Q HA -0.063 4.266 4.340 -0.018 0.000 0.203 249 Q C 1.564 177.571 176.000 0.013 0.000 0.970 249 Q CA 1.006 56.815 55.803 0.010 0.000 0.865 249 Q CB -0.157 28.584 28.738 0.005 0.000 0.922 249 Q HN 0.415 nan 8.270 nan 0.000 0.445 250 N N 0.103 118.821 118.700 0.031 0.000 2.415 250 N HA -0.023 4.706 4.740 -0.018 0.000 0.176 250 N C 0.404 175.924 175.510 0.016 0.000 1.042 250 N CA -0.010 53.055 53.050 0.025 0.000 0.902 250 N CB 0.164 38.677 38.487 0.043 0.000 0.986 250 N HN 0.149 nan 8.380 nan 0.000 0.447 251 L N 1.710 122.953 121.223 0.034 0.000 2.426 251 L HA 0.125 4.454 4.340 -0.018 0.000 0.271 251 L C 0.567 177.422 176.870 -0.025 0.000 1.169 251 L CA 0.369 55.221 54.840 0.020 0.000 0.836 251 L CB 0.659 42.763 42.059 0.076 0.000 1.112 251 L HN 0.140 nan 8.230 nan 0.000 0.465 252 T N 1.228 115.745 114.554 -0.061 0.000 2.916 252 T HA 0.344 4.683 4.350 -0.018 0.000 0.292 252 T C 0.837 175.501 174.700 -0.060 0.000 1.064 252 T CA -0.594 61.468 62.100 -0.063 0.000 1.011 252 T CB 0.962 69.786 68.868 -0.074 0.000 1.152 252 T HN 0.475 nan 8.240 nan 0.000 0.510 253 I N 0.813 121.356 120.570 -0.044 0.000 2.315 253 I HA -0.044 4.115 4.170 -0.018 0.000 0.248 253 I C 1.579 177.689 176.117 -0.012 0.000 1.117 253 I CA 1.589 62.885 61.300 -0.007 0.000 1.404 253 I CB -0.641 37.357 38.000 -0.004 0.000 1.071 253 I HN 0.692 nan 8.210 nan 0.000 0.419 254 D N 0.370 120.732 120.400 -0.064 0.000 2.117 254 D HA -0.152 4.477 4.640 -0.018 0.000 0.197 254 D C 2.366 178.547 176.300 -0.198 0.000 0.987 254 D CA 1.119 55.057 54.000 -0.103 0.000 0.829 254 D CB -0.238 40.505 40.800 -0.094 0.000 0.961 254 D HN 0.375 nan 8.370 nan 0.000 0.460 255 R N -0.425 119.918 120.500 -0.262 0.000 2.081 255 R HA -0.108 4.221 4.340 -0.018 0.000 0.235 255 R C 2.270 178.138 176.300 -0.720 0.000 1.131 255 R CA 0.705 56.480 56.100 -0.541 0.000 0.960 255 R CB -0.464 29.522 30.300 -0.524 0.000 0.856 255 R HN 0.172 nan 8.270 nan 0.000 0.436 256 F N 2.184 121.831 119.950 -0.504 0.000 2.069 256 F HA -0.238 4.276 4.527 -0.023 0.000 0.298 256 F C 2.389 178.026 175.800 -0.273 0.000 1.113 256 F CA 1.616 59.395 58.000 -0.369 0.000 1.214 256 F CB -0.143 38.669 39.000 -0.315 0.000 0.978 256 F HN -0.081 nan 8.300 nan 0.000 0.474 257 Q N 0.332 119.972 119.800 -0.265 0.000 2.119 257 Q HA -0.163 4.166 4.340 -0.018 0.000 0.201 257 Q C 1.934 177.773 176.000 -0.269 0.000 0.972 257 Q CA 1.309 56.941 55.803 -0.284 0.000 0.847 257 Q CB -0.784 27.883 28.738 -0.118 0.000 0.903 257 Q HN 0.471 nan 8.270 nan 0.000 0.433 258 N N 0.012 118.544 118.700 -0.280 0.000 2.166 258 N HA -0.138 4.591 4.740 -0.018 0.000 0.186 258 N C 1.676 177.063 175.510 -0.206 0.000 1.019 258 N CA 0.913 53.823 53.050 -0.234 0.000 0.856 258 N CB -0.396 37.938 38.487 -0.255 0.000 0.993 258 N HN 0.269 nan 8.380 nan 0.000 0.426 259 Y N 1.493 121.508 120.300 -0.475 0.000 2.128 259 Y HA -0.046 4.492 4.550 -0.019 0.000 0.284 259 Y C 2.349 178.100 175.900 -0.249 0.000 1.154 259 Y CA 0.444 58.158 58.100 -0.642 0.000 1.149 259 Y CB -0.961 37.048 38.460 -0.750 0.000 0.976 259 Y HN 0.014 nan 8.280 nan 0.000 0.505 260 L N -1.109 119.998 121.223 -0.194 0.000 2.042 260 L HA -0.246 4.083 4.340 -0.018 0.000 0.210 260 L C 2.323 179.155 176.870 -0.062 0.000 1.076 260 L CA 1.657 56.389 54.840 -0.179 0.000 0.749 260 L CB -0.801 41.056 42.059 -0.336 0.000 0.893 260 L HN 0.074 nan 8.230 nan 0.000 0.432 261 S N -0.811 114.854 115.700 -0.060 0.000 2.442 261 S HA -0.151 4.308 4.470 -0.018 0.000 0.236 261 S C 1.330 175.952 174.600 0.038 0.000 1.007 261 S CA 1.042 59.231 58.200 -0.018 0.000 0.965 261 S CB -0.172 63.010 63.200 -0.031 0.000 0.773 261 S HN 0.413 nan 8.310 nan 0.000 0.504 262 D N 0.714 121.182 120.400 0.113 0.000 2.349 262 D HA 0.206 4.835 4.640 -0.018 0.000 0.214 262 D C 0.231 176.602 176.300 0.119 0.000 1.063 262 D CA 0.039 54.143 54.000 0.173 0.000 0.847 262 D CB 0.110 41.144 40.800 0.390 0.000 0.933 262 D HN 0.335 nan 8.370 nan 0.000 0.513 263 L N 1.311 122.591 121.223 0.095 0.000 2.439 263 L HA 0.216 4.545 4.340 -0.018 0.000 0.269 263 L C 0.674 177.549 176.870 0.007 0.000 1.179 263 L CA 0.124 54.976 54.840 0.020 0.000 0.828 263 L CB 0.513 42.579 42.059 0.011 0.000 1.106 263 L HN -0.292 nan 8.230 nan 0.000 0.467 264 R N 1.280 121.781 120.500 0.002 0.000 2.673 264 R HA 0.347 4.676 4.340 -0.018 0.000 0.281 264 R C -0.959 175.357 176.300 0.026 0.000 0.991 264 R CA -1.194 54.914 56.100 0.014 0.000 0.896 264 R CB 1.682 31.989 30.300 0.012 0.000 1.201 264 R HN 0.468 nan 8.270 nan 0.000 0.457 265 E N 1.909 122.116 120.200 0.012 0.000 2.465 265 E HA 0.029 4.368 4.350 -0.018 0.000 0.260 265 E C -0.052 176.549 176.600 0.001 0.000 0.980 265 E CA 0.776 57.177 56.400 0.002 0.000 0.927 265 E CB 0.509 30.204 29.700 -0.009 0.000 0.934 265 E HN 0.261 nan 8.360 nan 0.000 0.459 266 R N 2.257 122.749 120.500 -0.013 0.000 2.626 266 R HA 0.227 4.556 4.340 -0.018 0.000 0.274 266 R C -1.096 175.152 176.300 -0.085 0.000 1.031 266 R CA -0.870 55.206 56.100 -0.040 0.000 0.898 266 R CB 1.016 31.302 30.300 -0.025 0.000 1.222 266 R HN 0.365 nan 8.270 nan 0.000 0.455 267 K N 5.698 126.046 120.400 -0.086 0.000 2.402 267 K HA 0.186 4.495 4.320 -0.018 0.000 0.285 267 K C -0.372 176.144 176.600 -0.140 0.000 1.054 267 K CA 0.007 56.236 56.287 -0.097 0.000 1.001 267 K CB 0.112 32.567 32.500 -0.075 0.000 0.946 267 K HN 0.523 nan 8.250 nan 0.000 0.473 268 I N -0.011 120.467 120.570 -0.154 0.000 2.969 268 I HA 0.397 4.556 4.170 -0.018 0.000 0.307 268 I C -0.860 175.189 176.117 -0.114 0.000 1.149 268 I CA -0.879 60.312 61.300 -0.181 0.000 1.008 268 I CB 2.470 40.292 38.000 -0.297 0.000 1.232 268 I HN 0.224 nan 8.210 nan 0.000 0.435 269 T N 3.413 117.923 114.554 -0.075 0.000 2.799 269 T HA 0.505 4.843 4.350 -0.018 0.000 0.286 269 T C -0.279 174.448 174.700 0.046 0.000 0.973 269 T CA -0.344 61.742 62.100 -0.024 0.000 1.035 269 T CB 1.467 70.325 68.868 -0.017 0.000 0.932 269 T HN 0.390 nan 8.240 nan 0.000 0.469 270 V N 5.405 125.363 119.914 0.073 0.000 2.384 270 V HA 0.421 4.530 4.120 -0.018 0.000 0.287 270 V C -0.282 175.948 176.094 0.227 0.000 1.020 270 V CA -0.745 61.677 62.300 0.204 0.000 0.850 270 V CB 1.239 33.165 31.823 0.172 0.000 0.987 270 V HN 0.720 nan 8.190 nan 0.000 0.436 271 L N 6.447 127.773 121.223 0.172 0.000 2.295 271 L HA 0.590 4.919 4.340 -0.018 0.000 0.281 271 L C -0.804 176.085 176.870 0.032 0.000 1.018 271 L CA -0.339 54.560 54.840 0.099 0.000 0.841 271 L CB 1.447 43.538 42.059 0.054 0.000 1.218 271 L HN 0.457 nan 8.230 nan 0.000 0.424 272 L N 6.558 127.759 121.223 -0.036 0.000 2.381 272 L HA 0.694 5.023 4.340 -0.018 0.000 0.274 272 L C -2.546 174.231 176.870 -0.156 0.000 0.988 272 L CA -1.800 52.960 54.840 -0.134 0.000 0.824 272 L CB 2.039 43.983 42.059 -0.192 0.000 1.263 272 L HN 0.166 nan 8.230 nan 0.000 0.410 273 P HA 0.102 nan 4.420 nan 0.000 0.268 273 P C -1.129 176.213 177.300 0.069 0.000 1.205 273 P CA -0.028 63.075 63.100 0.005 0.000 0.771 273 P CB 0.336 32.018 31.700 -0.031 0.000 0.858 274 K N 3.165 123.545 120.400 -0.034 0.000 2.355 274 K HA 0.415 4.724 4.320 -0.018 0.000 0.270 274 K C 0.012 176.656 176.600 0.072 0.000 1.003 274 K CA 0.382 56.624 56.287 -0.075 0.000 0.957 274 K CB 0.012 32.458 32.500 -0.090 0.000 0.939 274 K HN 0.501 nan 8.250 nan 0.000 0.482 275 F N -1.523 118.360 119.950 -0.111 0.000 2.703 275 F HA 0.482 5.001 4.527 -0.013 0.000 0.308 275 F C -1.483 174.245 175.800 -0.118 0.000 1.126 275 F CA -1.333 56.598 58.000 -0.115 0.000 0.959 275 F CB 1.260 40.190 39.000 -0.116 0.000 1.297 275 F HN 0.162 nan 8.300 nan 0.000 0.441 276 K N 2.977 123.424 120.400 0.078 0.000 2.324 276 K HA 0.788 5.097 4.320 -0.018 0.000 0.253 276 K C -1.575 175.074 176.600 0.081 0.000 0.932 276 K CA -0.817 55.466 56.287 -0.007 0.000 0.799 276 K CB 2.806 35.279 32.500 -0.046 0.000 1.154 276 K HN 0.675 nan 8.250 nan 0.000 0.425 277 L N 1.488 122.721 121.223 0.017 0.000 2.354 277 L HA 0.533 4.862 4.340 -0.018 0.000 0.269 277 L C -0.672 176.207 176.870 0.015 0.000 1.005 277 L CA -0.792 54.062 54.840 0.023 0.000 0.819 277 L CB 2.107 44.181 42.059 0.025 0.000 1.311 277 L HN 0.667 nan 8.230 nan 0.000 0.423 278 E N 1.632 121.868 120.200 0.060 0.000 2.281 278 E HA 0.503 4.842 4.350 -0.018 0.000 0.266 278 E C -1.360 175.278 176.600 0.063 0.000 0.893 278 E CA -0.401 56.042 56.400 0.071 0.000 0.798 278 E CB 1.893 31.611 29.700 0.031 0.000 1.245 278 E HN 0.702 nan 8.360 nan 0.000 0.410 279 T N 1.260 115.867 114.554 0.088 0.000 2.901 279 T HA 0.724 5.063 4.350 -0.018 0.000 0.293 279 T C -0.848 173.741 174.700 -0.184 0.000 1.084 279 T CA -1.063 60.999 62.100 -0.064 0.000 1.008 279 T CB 1.746 70.629 68.868 0.025 0.000 1.170 279 T HN 0.474 nan 8.240 nan 0.000 0.509 280 K N 0.347 120.461 120.400 -0.478 0.000 2.542 280 K HA 0.632 4.941 4.320 -0.018 0.000 0.259 280 K C -2.229 174.019 176.600 -0.586 0.000 0.932 280 K CA -1.043 55.025 56.287 -0.364 0.000 0.820 280 K CB 1.629 34.030 32.500 -0.164 0.000 1.345 280 K HN 0.672 nan 8.250 nan 0.000 0.432 281 Y N 0.033 120.378 120.300 0.075 0.000 2.470 281 Y HA 0.317 4.855 4.550 -0.019 0.000 0.341 281 Y C -0.672 175.255 175.900 0.045 0.000 1.021 281 Y CA -0.955 57.174 58.100 0.048 0.000 1.025 281 Y CB 2.933 41.415 38.460 0.037 0.000 1.266 281 Y HN 0.594 nan 8.280 nan 0.000 0.448 282 S N 3.404 119.209 115.700 0.174 0.000 2.416 282 S HA 0.309 4.768 4.470 -0.018 0.000 0.287 282 S C 0.782 175.429 174.600 0.079 0.000 1.139 282 S CA -0.557 57.709 58.200 0.111 0.000 1.058 282 S CB 0.196 63.432 63.200 0.061 0.000 0.967 282 S HN 0.660 nan 8.310 nan 0.000 0.495 283 L N 3.239 124.508 121.223 0.076 0.000 2.567 283 L HA 0.120 4.449 4.340 -0.018 0.000 0.225 283 L C 2.321 179.172 176.870 -0.032 0.000 1.119 283 L CA 0.262 55.114 54.840 0.020 0.000 0.871 283 L CB -0.181 41.911 42.059 0.055 0.000 1.036 283 L HN 0.599 nan 8.230 nan 0.000 0.459 284 K N 1.321 121.650 120.400 -0.120 0.000 1.987 284 K HA -0.260 4.049 4.320 -0.018 0.000 0.216 284 K C 2.166 178.526 176.600 -0.401 0.000 1.051 284 K CA 1.966 57.972 56.287 -0.470 0.000 0.942 284 K CB -0.146 32.018 32.500 -0.561 0.000 0.722 284 K HN 0.248 nan 8.250 nan 0.000 0.444 285 A N 1.133 123.806 122.820 -0.246 0.000 1.865 285 A HA -0.108 4.201 4.320 -0.018 0.000 0.217 285 A C -0.480 177.032 177.584 -0.121 0.000 1.191 285 A CA 1.725 53.661 52.037 -0.169 0.000 0.623 285 A CB -1.679 17.252 19.000 -0.115 0.000 0.826 285 A HN 0.391 nan 8.150 nan 0.000 0.444 286 P HA -0.129 nan 4.420 nan 0.000 0.216 286 P C 1.443 178.699 177.300 -0.073 0.000 1.150 286 P CA 0.889 63.914 63.100 -0.124 0.000 0.837 286 P CB -0.146 31.439 31.700 -0.191 0.000 0.786 287 L N -1.036 120.181 121.223 -0.010 0.000 2.093 287 L HA -0.194 4.135 4.340 -0.018 0.000 0.208 287 L C 2.601 179.560 176.870 0.149 0.000 1.085 287 L CA 1.511 56.429 54.840 0.130 0.000 0.755 287 L CB -0.903 41.341 42.059 0.308 0.000 0.904 287 L HN -0.001 nan 8.230 nan 0.000 0.435 288 Q N -0.438 119.410 119.800 0.079 0.000 2.170 288 Q HA -0.188 4.141 4.340 -0.018 0.000 0.203 288 Q C 2.370 178.388 176.000 0.029 0.000 0.976 288 Q CA 1.823 57.669 55.803 0.071 0.000 0.858 288 Q CB -0.130 28.590 28.738 -0.030 0.000 0.907 288 Q HN 0.590 nan 8.270 nan 0.000 0.433 289 S N -0.283 115.411 115.700 -0.010 0.000 2.481 289 S HA -0.049 4.410 4.470 -0.018 0.000 0.231 289 S C 1.420 176.010 174.600 -0.016 0.000 0.996 289 S CA 0.523 58.708 58.200 -0.025 0.000 0.942 289 S CB 0.099 63.267 63.200 -0.053 0.000 0.768 289 S HN 0.175 nan 8.310 nan 0.000 0.520 290 L N 1.262 122.488 121.223 0.005 0.000 2.628 290 L HA 0.466 4.795 4.340 -0.018 0.000 0.229 290 L C 1.797 178.689 176.870 0.037 0.000 1.137 290 L CA 0.655 55.505 54.840 0.017 0.000 0.909 290 L CB -0.472 41.613 42.059 0.044 0.000 1.137 290 L HN 0.560 nan 8.230 nan 0.000 0.470 291 G N -0.192 108.632 108.800 0.040 0.000 2.175 291 G HA2 -0.274 3.675 3.960 -0.018 0.000 0.244 291 G HA3 -0.274 3.675 3.960 -0.018 0.000 0.244 291 G C 0.471 175.403 174.900 0.054 0.000 0.982 291 G CA -0.038 45.085 45.100 0.038 0.000 0.641 291 G HN 0.278 nan 8.290 nan 0.000 0.527 292 I N 1.087 121.712 120.570 0.092 0.000 2.278 292 I HA 0.301 4.460 4.170 -0.018 0.000 0.296 292 I C 1.238 177.475 176.117 0.199 0.000 1.121 292 I CA 0.113 61.469 61.300 0.094 0.000 1.267 292 I CB 0.774 38.828 38.000 0.090 0.000 1.447 292 I HN 0.121 nan 8.210 nan 0.000 0.509 293 K N 3.050 123.522 120.400 0.120 0.000 2.410 293 K HA 0.048 4.357 4.320 -0.018 0.000 0.204 293 K C 1.671 178.336 176.600 0.109 0.000 1.268 293 K CA 0.013 56.414 56.287 0.190 0.000 0.896 293 K CB 0.117 32.679 32.500 0.103 0.000 1.401 293 K HN 0.398 nan 8.250 nan 0.000 0.479 294 Q N 1.666 121.469 119.800 0.005 0.000 2.152 294 Q HA -0.125 4.204 4.340 -0.018 0.000 0.206 294 Q C 1.936 177.880 176.000 -0.094 0.000 0.985 294 Q CA 1.378 57.159 55.803 -0.037 0.000 0.863 294 Q CB -0.068 28.644 28.738 -0.043 0.000 0.904 294 Q HN 0.309 nan 8.270 nan 0.000 0.422 295 I N -0.277 120.170 120.570 -0.206 0.000 2.567 295 I HA -0.225 3.934 4.170 -0.018 0.000 0.257 295 I C 0.592 176.514 176.117 -0.325 0.000 1.184 295 I CA 0.796 61.904 61.300 -0.320 0.000 1.451 295 I CB 0.103 37.813 38.000 -0.483 0.000 1.089 295 I HN 0.216 nan 8.210 nan 0.000 0.441 296 F N 0.358 120.291 119.950 -0.029 0.000 2.776 296 F HA 0.219 4.734 4.527 -0.019 0.000 0.300 296 F C 0.975 176.740 175.800 -0.059 0.000 1.116 296 F CA 0.040 58.022 58.000 -0.030 0.000 1.375 296 F CB -0.134 38.853 39.000 -0.021 0.000 1.109 296 F HN -0.010 nan 8.300 nan 0.000 0.585 297 E N -0.805 119.415 120.200 0.034 0.000 2.244 297 E HA 0.394 4.733 4.350 -0.018 0.000 0.266 297 E C -0.229 176.199 176.600 -0.287 0.000 0.914 297 E CA -0.533 55.823 56.400 -0.073 0.000 0.794 297 E CB 1.434 31.100 29.700 -0.058 0.000 1.210 297 E HN -0.195 nan 8.360 nan 0.000 0.414 298 S N 1.202 116.667 115.700 -0.391 0.000 2.558 298 S HA 0.340 4.799 4.470 -0.018 0.000 0.293 298 S C 1.010 175.172 174.600 -0.731 0.000 1.292 298 S CA 1.193 58.882 58.200 -0.853 0.000 1.063 298 S CB 0.278 63.206 63.200 -0.454 0.000 0.831 298 S HN 0.840 nan 8.310 nan 0.000 0.499 299 G N 1.395 109.555 108.800 -1.067 0.000 2.176 299 G HA2 -0.128 3.821 3.960 -0.018 0.000 0.232 299 G HA3 -0.128 3.821 3.960 -0.018 0.000 0.232 299 G C 0.203 175.013 174.900 -0.149 0.000 0.986 299 G CA -0.088 44.819 45.100 -0.323 0.000 0.643 299 G HN 1.226 nan 8.290 nan 0.000 0.522 300 A N 0.134 122.820 122.820 -0.223 0.000 2.483 300 A HA 0.468 4.777 4.320 -0.018 0.000 0.238 300 A C 0.244 177.887 177.584 0.097 0.000 1.070 300 A CA 0.922 52.939 52.037 -0.034 0.000 0.770 300 A CB 0.367 19.350 19.000 -0.029 0.000 1.008 300 A HN 0.393 nan 8.150 nan 0.000 0.497 301 D N 2.247 122.659 120.400 0.020 0.000 2.477 301 D HA 0.394 5.023 4.640 -0.018 0.000 0.239 301 D C -0.307 175.964 176.300 -0.047 0.000 1.102 301 D CA -0.033 53.970 54.000 0.006 0.000 0.901 301 D CB 0.202 40.992 40.800 -0.017 0.000 1.026 301 D HN 0.391 nan 8.370 nan 0.000 0.515 302 L N 2.603 123.795 121.223 -0.052 0.000 3.094 302 L HA 0.102 4.431 4.340 -0.018 0.000 0.254 302 L C 1.781 178.551 176.870 -0.166 0.000 1.298 302 L CA -0.146 54.618 54.840 -0.127 0.000 1.050 302 L CB 0.222 42.204 42.059 -0.130 0.000 1.420 302 L HN 0.242 nan 8.230 nan 0.000 0.548 303 S N -1.605 114.018 115.700 -0.128 0.000 2.515 303 S HA -0.068 4.391 4.470 -0.018 0.000 0.231 303 S C 1.890 176.403 174.600 -0.146 0.000 0.987 303 S CA 0.686 58.809 58.200 -0.128 0.000 0.936 303 S CB -0.181 62.966 63.200 -0.089 0.000 0.766 303 S HN 0.482 nan 8.310 nan 0.000 0.528 304 G N 1.295 109.991 108.800 -0.173 0.000 2.679 304 G HA2 0.115 4.063 3.960 -0.018 0.000 0.212 304 G HA3 0.115 4.063 3.960 -0.018 0.000 0.212 304 G C 1.186 175.919 174.900 -0.279 0.000 1.137 304 G CA 0.501 45.500 45.100 -0.168 0.000 0.787 304 G HN 0.595 nan 8.290 nan 0.000 0.534 305 I N 0.746 121.058 120.570 -0.429 0.000 2.429 305 I HA 0.024 4.183 4.170 -0.018 0.000 0.247 305 I C 1.746 177.701 176.117 -0.271 0.000 1.099 305 I CA 1.084 61.990 61.300 -0.656 0.000 1.422 305 I CB 0.137 37.711 38.000 -0.710 0.000 1.112 305 I HN 0.288 nan 8.210 nan 0.000 0.430 306 N N -1.247 117.339 118.700 -0.189 0.000 2.110 306 N HA -0.023 4.706 4.740 -0.018 0.000 0.230 306 N C -0.013 175.440 175.510 -0.095 0.000 1.353 306 N CA 0.063 53.047 53.050 -0.110 0.000 0.807 306 N CB -0.007 38.419 38.487 -0.102 0.000 1.244 306 N HN 0.039 nan 8.380 nan 0.000 0.504 307 D N -1.082 119.257 120.400 -0.102 0.000 2.945 307 D HA -0.108 4.520 4.640 -0.018 0.000 0.225 307 D C 0.266 176.509 176.300 -0.096 0.000 1.158 307 D CA 1.727 55.676 54.000 -0.085 0.000 0.805 307 D CB -1.103 39.661 40.800 -0.061 0.000 1.098 307 D HN 0.721 nan 8.370 nan 0.000 0.426 308 G N -2.031 106.695 108.800 -0.124 0.000 3.251 308 G HA2 0.619 4.568 3.960 -0.018 0.000 0.248 308 G HA3 0.619 4.568 3.960 -0.018 0.000 0.248 308 G C -0.869 173.902 174.900 -0.215 0.000 1.320 308 G CA -0.289 44.718 45.100 -0.154 0.000 0.982 308 G HN 0.126 nan 8.290 nan 0.000 0.575 309 S N 0.306 115.798 115.700 -0.346 0.000 2.423 309 S HA 0.599 5.058 4.470 -0.018 0.000 0.317 309 S C -0.477 173.753 174.600 -0.616 0.000 1.065 309 S CA -0.226 57.557 58.200 -0.695 0.000 1.111 309 S CB -0.019 62.467 63.200 -1.191 0.000 0.968 309 S HN 0.352 nan 8.310 nan 0.000 0.474 310 L N 3.919 124.988 121.223 -0.256 0.000 2.388 310 L HA 0.733 5.062 4.340 -0.018 0.000 0.264 310 L C -0.085 176.888 176.870 0.173 0.000 0.998 310 L CA -0.957 53.855 54.840 -0.047 0.000 0.817 310 L CB 2.166 44.169 42.059 -0.094 0.000 1.338 310 L HN 0.578 nan 8.230 nan 0.000 0.414 311 R N 0.588 121.187 120.500 0.164 0.000 2.799 311 R HA 0.764 5.093 4.340 -0.018 0.000 0.270 311 R C -1.730 174.594 176.300 0.039 0.000 1.010 311 R CA -0.902 55.259 56.100 0.102 0.000 0.916 311 R CB 1.770 32.140 30.300 0.117 0.000 1.228 311 R HN 0.223 nan 8.270 nan 0.000 0.469 312 V N 2.431 122.349 119.914 0.007 0.000 2.432 312 V HA 0.089 4.198 4.120 -0.018 0.000 0.271 312 V C 1.291 177.515 176.094 0.216 0.000 1.046 312 V CA 0.309 62.645 62.300 0.060 0.000 0.945 312 V CB 1.286 33.083 31.823 -0.044 0.000 0.992 312 V HN 1.035 nan 8.190 nan 0.000 0.471 313 S N 3.621 119.409 115.700 0.146 0.000 2.458 313 S HA 0.462 4.921 4.470 -0.018 0.000 0.223 313 S C 0.610 175.297 174.600 0.146 0.000 1.019 313 S CA 0.412 58.689 58.200 0.128 0.000 0.937 313 S CB 0.310 63.535 63.200 0.042 0.000 0.788 313 S HN 1.281 nan 8.310 nan 0.000 0.511 314 A N -0.014 122.920 122.820 0.191 0.000 2.599 314 A HA 0.645 4.954 4.320 -0.018 0.000 0.294 314 A C -1.619 176.116 177.584 0.251 0.000 1.055 314 A CA -0.645 51.504 52.037 0.188 0.000 0.683 314 A CB 1.300 20.393 19.000 0.154 0.000 1.278 314 A HN 0.487 nan 8.150 nan 0.000 0.412 315 V N 2.332 122.390 119.914 0.241 0.000 2.443 315 V HA 0.524 4.633 4.120 -0.018 0.000 0.293 315 V C -0.809 175.405 176.094 0.200 0.000 1.021 315 V CA -0.571 61.871 62.300 0.236 0.000 0.848 315 V CB 1.477 33.453 31.823 0.255 0.000 0.998 315 V HN 0.842 nan 8.190 nan 0.000 0.424 316 E N 2.568 122.884 120.200 0.194 0.000 2.195 316 E HA 0.596 4.935 4.350 -0.018 0.000 0.271 316 E C -1.258 175.434 176.600 0.152 0.000 0.923 316 E CA -0.717 55.757 56.400 0.122 0.000 0.790 316 E CB 2.874 32.557 29.700 -0.029 0.000 1.155 316 E HN 0.780 nan 8.360 nan 0.000 0.402 317 H N 0.589 119.707 119.070 0.080 0.000 2.771 317 H HA 0.453 4.998 4.556 -0.019 0.000 0.361 317 H C -1.163 174.242 175.328 0.127 0.000 1.108 317 H CA -0.481 55.651 56.048 0.140 0.000 1.201 317 H CB 1.213 31.119 29.762 0.240 0.000 1.681 317 H HN 0.182 nan 8.280 nan 0.000 0.534 318 K N 2.763 122.999 120.400 -0.273 0.000 2.426 318 K HA 0.834 5.143 4.320 -0.018 0.000 0.251 318 K C -1.611 174.882 176.600 -0.178 0.000 0.941 318 K CA -1.063 55.135 56.287 -0.147 0.000 0.808 318 K CB 2.581 35.029 32.500 -0.087 0.000 1.265 318 K HN 0.618 nan 8.250 nan 0.000 0.432 319 A N 1.092 123.961 122.820 0.081 0.000 2.572 319 A HA 0.755 5.064 4.320 -0.018 0.000 0.295 319 A C -1.330 176.502 177.584 0.413 0.000 1.072 319 A CA -0.743 51.473 52.037 0.298 0.000 0.691 319 A CB 1.539 20.790 19.000 0.418 0.000 1.291 319 A HN 0.463 nan 8.150 nan 0.000 0.404 320 V N -1.398 118.777 119.914 0.436 0.000 2.971 320 V HA 0.945 5.053 4.120 -0.018 0.000 0.309 320 V C -1.022 175.086 176.094 0.023 0.000 1.130 320 V CA -0.749 61.665 62.300 0.190 0.000 0.964 320 V CB 0.943 32.816 31.823 0.084 0.000 1.029 320 V HN 1.866 nan 8.190 nan 0.000 0.427 321 V N 2.084 121.832 119.914 -0.278 0.000 3.012 321 V HA 0.744 4.853 4.120 -0.018 0.000 0.307 321 V C -1.238 174.664 176.094 -0.321 0.000 1.166 321 V CA -0.067 61.985 62.300 -0.414 0.000 0.974 321 V CB 2.022 33.347 31.823 -0.830 0.000 1.040 321 V HN 1.285 nan 8.190 nan 0.000 0.428 322 E N 4.161 124.168 120.200 -0.322 0.000 2.241 322 E HA 0.682 5.021 4.350 -0.018 0.000 0.263 322 E C -2.088 174.266 176.600 -0.410 0.000 0.882 322 E CA -0.520 55.685 56.400 -0.325 0.000 0.769 322 E CB 2.235 31.807 29.700 -0.214 0.000 1.185 322 E HN 0.538 nan 8.360 nan 0.000 0.415 323 V N 5.250 124.810 119.914 -0.592 0.000 2.448 323 V HA 0.447 4.556 4.120 -0.018 0.000 0.295 323 V C -0.332 175.564 176.094 -0.331 0.000 1.025 323 V CA -0.649 61.325 62.300 -0.545 0.000 0.859 323 V CB 1.309 32.501 31.823 -1.051 0.000 0.988 323 V HN 0.827 nan 8.190 nan 0.000 0.431 324 N N 2.849 121.493 118.700 -0.093 0.000 3.418 324 N HA 0.350 5.079 4.740 -0.018 0.000 0.316 324 N C 0.295 175.928 175.510 0.206 0.000 1.601 324 N CA -0.852 52.183 53.050 -0.024 0.000 0.805 324 N CB 0.911 39.367 38.487 -0.052 0.000 1.873 324 N HN 0.206 nan 8.380 nan 0.000 0.615 325 E N -0.509 119.794 120.200 0.172 0.000 2.204 325 E HA -0.032 4.307 4.350 -0.018 0.000 0.194 325 E C 0.547 177.460 176.600 0.521 0.000 0.989 325 E CA 1.210 57.818 56.400 0.346 0.000 0.824 325 E CB -0.029 29.794 29.700 0.204 0.000 0.756 325 E HN 0.594 nan 8.360 nan 0.000 0.477 326 E N -0.823 119.561 120.200 0.307 0.000 2.190 326 E HA 0.232 4.571 4.350 -0.018 0.000 0.191 326 E C 0.907 177.533 176.600 0.043 0.000 0.978 326 E CA 0.775 57.300 56.400 0.208 0.000 0.839 326 E CB 0.601 30.334 29.700 0.055 0.000 0.787 326 E HN 0.227 nan 8.360 nan 0.000 0.473 327 G N -1.401 107.269 108.800 -0.217 0.000 2.566 327 G HA2 0.235 4.184 3.960 -0.018 0.000 0.138 327 G HA3 0.235 4.184 3.960 -0.018 0.000 0.138 327 G C -1.015 173.517 174.900 -0.613 0.000 1.133 327 G CA -0.225 44.322 45.100 -0.923 0.000 1.037 327 G HN -0.048 nan 8.290 nan 0.000 0.491 328 T N -0.251 113.990 114.554 -0.521 0.000 3.041 328 T HA 0.603 4.942 4.350 -0.018 0.000 0.321 328 T C -1.296 173.134 174.700 -0.450 0.000 1.184 328 T CA -0.308 61.566 62.100 -0.377 0.000 1.050 328 T CB 2.155 70.914 68.868 -0.182 0.000 1.159 328 T HN 0.841 nan 8.240 nan 0.000 0.469 329 V N 1.987 121.674 119.914 -0.378 0.000 2.540 329 V HA 0.934 5.043 4.120 -0.018 0.000 0.302 329 V C -0.276 175.589 176.094 -0.382 0.000 1.035 329 V CA -0.623 61.410 62.300 -0.445 0.000 0.873 329 V CB 1.540 33.166 31.823 -0.327 0.000 0.992 329 V HN 1.162 nan 8.190 nan 0.000 0.428 330 A N 3.576 126.108 122.820 -0.481 0.000 2.498 330 A HA 1.054 5.363 4.320 -0.018 0.000 0.298 330 A C -0.652 176.718 177.584 -0.356 0.000 1.075 330 A CA -0.151 51.582 52.037 -0.507 0.000 0.714 330 A CB 2.105 20.457 19.000 -1.080 0.000 1.299 330 A HN 1.666 nan 8.150 nan 0.000 0.407 331 A N -0.135 122.697 122.820 0.020 0.000 2.606 331 A HA 1.041 5.350 4.320 -0.018 0.000 0.293 331 A C -0.504 177.347 177.584 0.445 0.000 1.082 331 A CA 0.021 52.235 52.037 0.296 0.000 0.685 331 A CB 1.305 20.452 19.000 0.245 0.000 1.284 331 A HN 2.708 nan 8.150 nan 0.000 0.408 332 A N -0.266 122.792 122.820 0.397 0.000 2.610 332 A HA 0.947 5.256 4.320 -0.018 0.000 0.291 332 A C -0.602 177.067 177.584 0.142 0.000 1.086 332 A CA 0.104 52.274 52.037 0.221 0.000 0.677 332 A CB 1.338 20.496 19.000 0.264 0.000 1.278 332 A HN 2.066 nan 8.150 nan 0.000 0.414 333 T N -0.103 114.441 114.554 -0.016 0.000 2.923 333 T HA 0.723 5.062 4.350 -0.018 0.000 0.311 333 T C -1.264 173.480 174.700 0.073 0.000 1.183 333 T CA -0.013 62.145 62.100 0.097 0.000 1.020 333 T CB 1.607 70.553 68.868 0.130 0.000 1.165 333 T HN 0.986 nan 8.240 nan 0.000 0.482 334 T N 2.239 116.927 114.554 0.224 0.000 2.886 334 T HA 0.730 5.069 4.350 -0.018 0.000 0.292 334 T C -0.263 174.548 174.700 0.184 0.000 1.012 334 T CA -0.781 61.478 62.100 0.264 0.000 0.982 334 T CB 1.651 70.730 68.868 0.352 0.000 1.018 334 T HN 0.896 nan 8.240 nan 0.000 0.451 335 G N 1.066 109.966 108.800 0.168 0.000 2.626 335 G HA2 0.577 4.526 3.960 -0.018 0.000 0.304 335 G HA3 0.577 4.526 3.960 -0.018 0.000 0.304 335 G C -1.105 173.951 174.900 0.260 0.000 1.385 335 G CA -0.491 44.755 45.100 0.242 0.000 0.957 335 G HN 0.683 nan 8.290 nan 0.000 0.504 336 V N 3.126 123.149 119.914 0.182 0.000 2.333 336 V HA 0.317 4.426 4.120 -0.018 0.000 0.274 336 V C 0.114 176.270 176.094 0.103 0.000 1.028 336 V CA -0.634 61.750 62.300 0.141 0.000 0.851 336 V CB 1.284 33.151 31.823 0.072 0.000 1.000 336 V HN 0.538 nan 8.190 nan 0.000 0.456 337 V N 7.010 126.985 119.914 0.103 0.000 2.407 337 V HA 0.503 4.612 4.120 -0.018 0.000 0.278 337 V C -0.039 176.034 176.094 -0.034 0.000 1.037 337 V CA -0.312 61.981 62.300 -0.011 0.000 0.900 337 V CB 1.431 33.235 31.823 -0.031 0.000 0.983 337 V HN 0.660 nan 8.190 nan 0.000 0.459 338 I N 5.492 125.999 120.570 -0.105 0.000 2.465 338 I HA 0.676 4.835 4.170 -0.018 0.000 0.291 338 I C -0.408 175.638 176.117 -0.117 0.000 1.014 338 I CA -0.792 60.459 61.300 -0.081 0.000 1.093 338 I CB 2.164 40.120 38.000 -0.073 0.000 1.267 338 I HN 0.560 nan 8.210 nan 0.000 0.431 339 V N 3.885 123.763 119.914 -0.061 0.000 3.102 339 V HA 0.755 4.864 4.120 -0.018 0.000 0.312 339 V C -2.835 173.249 176.094 -0.017 0.000 1.135 339 V CA -2.236 60.029 62.300 -0.057 0.000 1.022 339 V CB 1.868 33.670 31.823 -0.036 0.000 1.056 339 V HN 0.473 nan 8.190 nan 0.000 0.436 340 P HA 0.460 nan 4.420 nan 0.000 0.278 340 P C -1.664 175.657 177.300 0.035 0.000 1.258 340 P CA -0.057 63.005 63.100 -0.063 0.000 0.811 340 P CB 1.009 32.655 31.700 -0.090 0.000 1.063 346 E N 2.399 122.578 120.200 -0.035 0.000 2.404 346 E HA 0.218 4.557 4.350 -0.018 0.000 0.261 346 E C -1.876 174.688 176.600 -0.061 0.000 1.074 346 E CA -1.137 55.238 56.400 -0.042 0.000 0.917 346 E CB -0.021 29.656 29.700 -0.037 0.000 0.965 346 E HN 0.279 nan 8.360 nan 0.000 0.433 347 P HA 0.009 nan 4.420 nan 0.000 0.265 347 P C -0.542 176.701 177.300 -0.095 0.000 1.193 347 P CA 0.141 63.196 63.100 -0.075 0.000 0.765 347 P CB 0.468 32.133 31.700 -0.058 0.000 0.823 348 V N 4.066 123.897 119.914 -0.138 0.000 2.540 348 V HA 0.254 4.363 4.120 -0.018 0.000 0.302 348 V C 0.139 176.158 176.094 -0.125 0.000 1.035 348 V CA -0.693 61.500 62.300 -0.178 0.000 0.873 348 V CB 2.325 33.903 31.823 -0.408 0.000 0.992 348 V HN 0.263 nan 8.190 nan 0.000 0.428 349 V N 5.298 125.181 119.914 -0.051 0.000 2.350 349 V HA 0.373 4.482 4.120 -0.018 0.000 0.285 349 V C -0.557 175.593 176.094 0.093 0.000 1.014 349 V CA -0.462 61.843 62.300 0.009 0.000 0.831 349 V CB 1.413 33.239 31.823 0.004 0.000 1.000 349 V HN 0.737 nan 8.190 nan 0.000 0.433 350 F N 6.142 126.074 119.950 -0.030 0.000 2.406 350 F HA 0.448 4.968 4.527 -0.012 0.000 0.358 350 F C 0.637 176.458 175.800 0.034 0.000 1.161 350 F CA -0.370 57.657 58.000 0.046 0.000 1.185 350 F CB 0.187 39.230 39.000 0.071 0.000 1.421 350 F HN 0.414 nan 8.300 nan 0.000 0.576 351 R N 5.742 126.127 120.500 -0.191 0.000 2.233 351 R HA 0.385 4.714 4.340 -0.018 0.000 0.334 351 R C -1.199 174.942 176.300 -0.265 0.000 1.037 351 R CA -0.380 55.639 56.100 -0.135 0.000 0.920 351 R CB 0.667 30.957 30.300 -0.018 0.000 1.137 351 R HN 0.464 nan 8.270 nan 0.000 0.492 352 V N 5.828 125.561 119.914 -0.303 0.000 2.071 352 V HA 0.016 4.125 4.120 -0.018 0.000 0.254 352 V C 0.331 176.403 176.094 -0.037 0.000 1.456 352 V CA 0.024 62.099 62.300 -0.376 0.000 1.383 352 V CB 0.120 31.621 31.823 -0.537 0.000 1.433 352 V HN 0.750 nan 8.190 nan 0.000 0.499 353 D N 1.058 121.444 120.400 -0.023 0.000 2.424 353 D HA 0.087 4.716 4.640 -0.018 0.000 0.220 353 D C 0.464 176.633 176.300 -0.219 0.000 1.150 353 D CA -0.083 53.983 54.000 0.110 0.000 0.831 353 D CB 0.193 41.100 40.800 0.179 0.000 0.981 353 D HN 0.644 nan 8.370 nan 0.000 0.500 354 H N -3.166 115.674 119.070 -0.383 0.000 2.981 354 H HA 0.475 5.037 4.556 0.010 0.000 0.327 354 H C -3.343 171.946 175.328 -0.064 0.000 1.342 354 H CA -1.973 53.749 56.048 -0.543 0.000 1.123 354 H CB -0.071 29.576 29.762 -0.190 0.000 1.851 354 H HN -0.326 nan 8.280 nan 0.000 0.531 355 P HA 0.049 nan 4.420 nan 0.000 0.264 355 P C -0.787 176.677 177.300 0.274 0.000 1.183 355 P CA 0.644 63.889 63.100 0.241 0.000 0.763 355 P CB -0.007 31.787 31.700 0.156 0.000 0.807 356 F N 0.824 120.854 119.950 0.133 0.000 2.664 356 F HA 0.695 5.205 4.527 -0.028 0.000 0.317 356 F C -1.761 174.157 175.800 0.196 0.000 1.108 356 F CA -1.525 56.562 58.000 0.145 0.000 0.957 356 F CB 0.831 39.907 39.000 0.126 0.000 1.365 356 F HN -0.045 nan 8.300 nan 0.000 0.475 357 L N 2.137 123.610 121.223 0.417 0.000 2.331 357 L HA 0.708 5.037 4.340 -0.018 0.000 0.275 357 L C -0.922 176.280 176.870 0.553 0.000 1.022 357 L CA -0.926 54.067 54.840 0.255 0.000 0.812 357 L CB 1.838 44.058 42.059 0.269 0.000 1.257 357 L HN 0.804 nan 8.230 nan 0.000 0.435 358 F N 0.162 120.191 119.950 0.131 0.000 2.626 358 F HA 0.781 5.295 4.527 -0.022 0.000 0.311 358 F C -1.641 174.111 175.800 -0.080 0.000 1.088 358 F CA -1.314 56.886 58.000 0.333 0.000 0.949 358 F CB 1.459 40.800 39.000 0.568 0.000 1.322 358 F HN 0.095 nan 8.300 nan 0.000 0.461 359 F N 2.787 123.055 119.950 0.530 0.000 2.585 359 F HA 0.553 5.066 4.527 -0.024 0.000 0.319 359 F C -0.718 175.376 175.800 0.489 0.000 1.165 359 F CA -0.828 57.376 58.000 0.340 0.000 0.949 359 F CB 2.008 41.164 39.000 0.261 0.000 1.218 359 F HN 0.367 nan 8.300 nan 0.000 0.453 360 I N 5.068 125.993 120.570 0.591 0.000 2.304 360 I HA 0.496 4.655 4.170 -0.018 0.000 0.291 360 I C -0.197 176.173 176.117 0.422 0.000 1.018 360 I CA -0.416 61.186 61.300 0.504 0.000 1.260 360 I CB 0.964 39.181 38.000 0.361 0.000 1.390 360 I HN 0.670 nan 8.210 nan 0.000 0.475 361 R N 4.544 125.297 120.500 0.422 0.000 2.808 361 R HA 0.466 4.795 4.340 -0.018 0.000 0.272 361 R C -1.123 175.364 176.300 0.312 0.000 0.995 361 R CA -0.946 55.343 56.100 0.315 0.000 0.917 361 R CB 1.452 31.910 30.300 0.265 0.000 1.217 361 R HN 0.431 nan 8.270 nan 0.000 0.471 362 N N 0.872 119.656 118.700 0.139 0.000 2.434 362 N HA 0.019 4.748 4.740 -0.018 0.000 0.272 362 N C 0.325 175.792 175.510 -0.072 0.000 1.040 362 N CA 0.041 53.019 53.050 -0.120 0.000 0.956 362 N CB 1.841 40.246 38.487 -0.136 0.000 1.108 362 N HN 0.777 nan 8.380 nan 0.000 0.481 363 T N 1.343 115.852 114.554 -0.076 0.000 3.088 363 T HA 0.093 4.432 4.350 -0.018 0.000 0.259 363 T C 1.496 176.170 174.700 -0.043 0.000 1.122 363 T CA 0.635 62.721 62.100 -0.023 0.000 1.095 363 T CB 0.179 69.055 68.868 0.014 0.000 0.930 363 T HN 0.491 nan 8.240 nan 0.000 0.508 364 R N 0.995 121.450 120.500 -0.074 0.000 2.112 364 R HA 0.088 4.417 4.340 -0.018 0.000 0.216 364 R C 2.657 178.924 176.300 -0.055 0.000 1.080 364 R CA 1.561 57.626 56.100 -0.058 0.000 0.996 364 R CB -0.142 30.120 30.300 -0.063 0.000 0.902 364 R HN 0.627 nan 8.270 nan 0.000 0.449 365 T N -3.082 111.431 114.554 -0.069 0.000 2.990 365 T HA 0.100 4.439 4.350 -0.018 0.000 0.250 365 T C 0.327 174.994 174.700 -0.055 0.000 1.041 365 T CA 0.119 62.180 62.100 -0.066 0.000 1.010 365 T CB 0.399 69.214 68.868 -0.087 0.000 1.003 365 T HN 0.011 nan 8.240 nan 0.000 0.499 366 D N 0.719 121.089 120.400 -0.051 0.000 2.946 366 D HA -0.110 4.519 4.640 -0.018 0.000 0.202 366 D C -0.854 175.405 176.300 -0.068 0.000 1.068 366 D CA 1.138 55.120 54.000 -0.029 0.000 1.011 366 D CB -1.674 39.122 40.800 -0.007 0.000 1.105 366 D HN 0.480 nan 8.370 nan 0.000 0.425 367 D N 0.450 120.746 120.400 -0.172 0.000 2.487 367 D HA 0.112 4.741 4.640 -0.018 0.000 0.243 367 D C 0.940 176.915 176.300 -0.541 0.000 1.154 367 D CA 0.455 54.203 54.000 -0.421 0.000 0.876 367 D CB 0.385 40.691 40.800 -0.824 0.000 1.161 367 D HN 0.318 nan 8.370 nan 0.000 0.478 368 I N 3.259 123.591 120.570 -0.398 0.000 2.312 368 I HA 0.083 4.242 4.170 -0.018 0.000 0.290 368 I C 0.708 176.596 176.117 -0.381 0.000 1.008 368 I CA -0.530 60.629 61.300 -0.235 0.000 1.226 368 I CB 0.650 38.624 38.000 -0.043 0.000 1.371 368 I HN 0.267 nan 8.210 nan 0.000 0.468 369 F N 5.077 124.978 119.950 -0.082 0.000 2.374 369 F HA 0.271 4.787 4.527 -0.018 0.000 0.291 369 F C 0.376 175.716 175.800 -0.767 0.000 1.084 369 F CA 0.264 58.042 58.000 -0.369 0.000 1.413 369 F CB 0.108 38.898 39.000 -0.348 0.000 1.099 369 F HN 0.169 nan 8.300 nan 0.000 0.534 370 F N -1.179 118.774 119.950 0.005 0.000 2.588 370 F HA 0.633 5.148 4.527 -0.020 0.000 0.310 370 F C -0.756 174.843 175.800 -0.335 0.000 1.082 370 F CA -1.561 56.308 58.000 -0.219 0.000 0.929 370 F CB 1.855 40.891 39.000 0.061 0.000 1.254 370 F HN -0.581 nan 8.300 nan 0.000 0.455 371 V N 1.262 120.844 119.914 -0.553 0.000 2.733 371 V HA 0.893 5.002 4.120 -0.018 0.000 0.306 371 V C -0.336 175.377 176.094 -0.635 0.000 1.084 371 V CA -0.717 61.145 62.300 -0.732 0.000 0.905 371 V CB 1.865 33.239 31.823 -0.747 0.000 1.010 371 V HN 0.984 nan 8.190 nan 0.000 0.424 372 G N 2.466 110.676 108.800 -0.983 0.000 2.619 372 G HA2 0.682 4.631 3.960 -0.018 0.000 0.296 372 G HA3 0.682 4.631 3.960 -0.018 0.000 0.296 372 G C -1.650 172.957 174.900 -0.488 0.000 1.334 372 G CA -0.531 44.222 45.100 -0.578 0.000 0.934 372 G HN 0.613 nan 8.290 nan 0.000 0.476 373 Q N 0.671 120.359 119.800 -0.186 0.000 2.310 373 Q HA 0.533 4.862 4.340 -0.018 0.000 0.270 373 Q C -1.424 174.456 176.000 -0.199 0.000 1.025 373 Q CA -0.588 55.106 55.803 -0.181 0.000 0.772 373 Q CB 2.256 30.940 28.738 -0.090 0.000 1.253 373 Q HN 0.330 nan 8.270 nan 0.000 0.450 374 V N 5.348 124.986 119.914 -0.460 0.000 2.318 374 V HA 0.210 4.319 4.120 -0.018 0.000 0.271 374 V C 0.225 176.198 176.094 -0.201 0.000 1.030 374 V CA -0.384 61.617 62.300 -0.500 0.000 0.844 374 V CB 0.986 32.124 31.823 -1.141 0.000 1.015 374 V HN 0.809 nan 8.190 nan 0.000 0.460 375 N N 3.063 121.739 118.700 -0.041 0.000 2.454 375 N HA 0.112 4.840 4.740 -0.018 0.000 0.177 375 N C 0.495 176.123 175.510 0.196 0.000 1.049 375 N CA 0.301 53.410 53.050 0.097 0.000 0.887 375 N CB 0.791 39.314 38.487 0.060 0.000 1.095 375 N HN 0.480 nan 8.380 nan 0.000 0.446 376 K N 0.868 121.325 120.400 0.094 0.000 2.535 376 K HA 0.423 4.732 4.320 -0.018 0.000 0.250 376 K C -1.406 175.174 176.600 -0.034 0.000 0.948 376 K CA -0.222 56.122 56.287 0.094 0.000 0.796 376 K CB 1.496 34.036 32.500 0.068 0.000 1.216 376 K HN -0.093 nan 8.250 nan 0.000 0.432 377 L N 0.000 121.175 121.223 -0.080 0.000 2.949 377 L HA 0.000 4.329 4.340 -0.018 0.000 0.249 377 L CA 0.000 54.735 54.840 -0.176 0.000 0.813 377 L CB 0.000 41.774 42.059 -0.474 0.000 0.961 377 L HN 0.000 nan 8.230 nan 0.000 0.502