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 3e5p_1_A DATA FIRST_RESID 2 DATA SEQUENCE VVGWHRPTRL HIDTQAITEN VQKECQRLPE GTALFAVVKA NGYGHGAVES DATA SEQUENCE AKAAKKGGAT GFCVALLDEA IELREAGVQD PILILSVVDL AYVPLLIQYD DATA SEQUENCE LSVTVATQEW LEAALQQLTP ESNTPLRVHL KVDTGMGRIG FLTPEETKQA DATA SEQUENCE VRFVQSHKEF LWEGIFTHFS TADEIDTSYF EKQAGRFKAV LAVLEELPRY DATA SEQUENCE VHVSNSATAL WHPDVPGNMI RYGVAMYGLN PSGNKLAPSY ALKPALRLTS DATA SEQUENCE ELIHVKRLAA GEGIGYGETY VTEAEEWIGT VPIGYADGWL RHLQGFTVLV DATA SEQUENCE NGKRCEIVGR VCMDQCMIRL AEEVPVGPVV TLVGKDGNEE NTLQMVAEKL DATA SEQUENCE ETIHYEVACT FSQRIPREYN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.092 176.094 -0.003 0.000 1.182 2 V CA 0.000 62.318 62.300 0.029 0.000 1.235 2 V CB 0.000 31.838 31.823 0.026 0.000 1.184 3 V N 3.149 123.066 119.914 0.004 0.000 2.383 3 V HA 0.515 4.635 4.120 0.001 0.000 0.275 3 V C 1.249 177.246 176.094 -0.162 0.000 1.036 3 V CA 0.364 62.581 62.300 -0.139 0.000 0.889 3 V CB 1.732 33.452 31.823 -0.172 0.000 0.985 3 V HN 1.051 nan 8.190 nan 0.000 0.459 4 G N 3.540 112.200 108.800 -0.232 0.000 3.284 4 G HA2 -0.002 3.959 3.960 0.001 0.000 0.251 4 G HA3 -0.002 3.959 3.960 0.001 0.000 0.251 4 G C 0.526 175.317 174.900 -0.181 0.000 0.913 4 G CA -0.234 44.782 45.100 -0.139 0.000 1.947 4 G HN 0.938 nan 8.290 nan 0.000 0.635 5 W N -0.715 120.535 121.300 -0.083 0.000 2.364 5 W HA -0.058 4.603 4.660 0.002 0.000 0.281 5 W C 1.896 178.248 176.519 -0.278 0.000 1.219 5 W CA 0.628 57.853 57.345 -0.200 0.000 1.220 5 W CB 0.103 29.398 29.460 -0.275 0.000 1.127 5 W HN 0.561 nan 8.180 nan 0.000 0.556 6 H N -1.548 117.621 119.070 0.165 0.000 2.539 6 H HA 0.160 4.716 4.556 0.001 0.000 0.269 6 H C 0.776 176.127 175.328 0.038 0.000 0.980 6 H CA 0.184 56.289 56.048 0.096 0.000 1.152 6 H CB 0.129 29.935 29.762 0.073 0.000 1.407 6 H HN -0.138 nan 8.280 nan 0.000 0.564 7 R N 2.212 122.754 120.500 0.071 0.000 2.346 7 R HA 0.160 4.500 4.340 0.001 0.000 0.311 7 R C -2.150 174.133 176.300 -0.027 0.000 0.983 7 R CA -2.091 54.016 56.100 0.011 0.000 0.880 7 R CB 0.813 31.093 30.300 -0.033 0.000 1.100 7 R HN 0.016 nan 8.270 nan 0.000 0.453 8 P HA 0.012 nan 4.420 nan 0.000 0.286 8 P C -0.968 176.285 177.300 -0.077 0.000 1.577 8 P CA 0.303 63.382 63.100 -0.034 0.000 0.805 8 P CB 0.042 31.730 31.700 -0.020 0.000 1.706 9 T N 0.411 114.892 114.554 -0.121 0.000 2.812 9 T HA 0.519 4.869 4.350 0.001 0.000 0.282 9 T C -0.216 174.336 174.700 -0.247 0.000 0.990 9 T CA -0.407 61.584 62.100 -0.181 0.000 0.960 9 T CB 1.914 70.662 68.868 -0.201 0.000 0.948 9 T HN 0.036 nan 8.240 nan 0.000 0.438 10 R N 1.797 122.134 120.500 -0.273 0.000 2.836 10 R HA 0.742 5.082 4.340 0.001 0.000 0.269 10 R C -1.968 174.041 176.300 -0.485 0.000 1.010 10 R CA -0.830 55.025 56.100 -0.409 0.000 0.930 10 R CB 1.158 31.195 30.300 -0.438 0.000 1.218 10 R HN 0.345 nan 8.270 nan 0.000 0.473 11 L N 2.364 123.234 121.223 -0.588 0.000 2.319 11 L HA 0.434 4.775 4.340 0.001 0.000 0.281 11 L C -1.270 175.247 176.870 -0.589 0.000 1.005 11 L CA -0.420 54.124 54.840 -0.493 0.000 0.828 11 L CB 1.188 43.002 42.059 -0.409 0.000 1.227 11 L HN 0.683 nan 8.230 nan 0.000 0.415 12 H N 5.137 124.092 119.070 -0.191 0.000 2.556 12 H HA 0.512 5.069 4.556 0.001 0.000 0.310 12 H C -0.449 174.812 175.328 -0.111 0.000 1.057 12 H CA -0.586 55.368 56.048 -0.156 0.000 1.264 12 H CB 1.024 30.730 29.762 -0.093 0.000 1.404 12 H HN 0.287 nan 8.280 nan 0.000 0.462 13 I N 2.661 123.182 120.570 -0.081 0.000 2.312 13 I HA 0.050 4.221 4.170 0.001 0.000 0.290 13 I C 0.328 176.547 176.117 0.170 0.000 1.008 13 I CA -0.648 60.696 61.300 0.073 0.000 1.226 13 I CB 1.012 39.072 38.000 0.099 0.000 1.371 13 I HN 0.649 nan 8.210 nan 0.000 0.468 14 D N 5.383 125.885 120.400 0.169 0.000 2.453 14 D HA 0.078 4.718 4.640 0.001 0.000 0.223 14 D C 1.412 177.797 176.300 0.142 0.000 1.183 14 D CA -0.114 53.969 54.000 0.139 0.000 0.933 14 D CB 0.874 41.732 40.800 0.098 0.000 1.038 14 D HN 0.646 nan 8.370 nan 0.000 0.513 15 T N 0.979 115.633 114.554 0.167 0.000 2.833 15 T HA -0.236 4.114 4.350 0.001 0.000 0.269 15 T C 1.617 176.354 174.700 0.061 0.000 1.054 15 T CA 1.072 63.245 62.100 0.123 0.000 1.135 15 T CB -0.160 68.782 68.868 0.123 0.000 0.869 15 T HN 0.398 nan 8.240 nan 0.000 0.466 16 Q N 1.253 121.089 119.800 0.060 0.000 2.170 16 Q HA 0.069 4.410 4.340 0.001 0.000 0.203 16 Q C 2.777 178.793 176.000 0.027 0.000 0.976 16 Q CA 1.353 57.178 55.803 0.035 0.000 0.858 16 Q CB -0.494 28.266 28.738 0.036 0.000 0.907 16 Q HN 0.733 nan 8.270 nan 0.000 0.433 17 A N 1.240 124.083 122.820 0.038 0.000 1.873 17 A HA -0.153 4.167 4.320 0.001 0.000 0.215 17 A C 2.092 179.677 177.584 0.002 0.000 1.186 17 A CA 1.070 53.125 52.037 0.030 0.000 0.616 17 A CB -0.612 18.416 19.000 0.047 0.000 0.823 17 A HN 0.288 nan 8.150 nan 0.000 0.442 18 I N -0.396 120.163 120.570 -0.019 0.000 2.163 18 I HA -0.261 3.910 4.170 0.001 0.000 0.243 18 I C 2.616 178.691 176.117 -0.070 0.000 1.085 18 I CA 1.832 63.071 61.300 -0.102 0.000 1.347 18 I CB -0.900 37.019 38.000 -0.136 0.000 1.044 18 I HN 0.254 nan 8.210 nan 0.000 0.408 19 T N 0.444 114.978 114.554 -0.034 0.000 2.684 19 T HA -0.206 4.144 4.350 0.001 0.000 0.267 19 T C 1.743 176.429 174.700 -0.022 0.000 1.036 19 T CA 1.649 63.734 62.100 -0.026 0.000 1.148 19 T CB -0.307 68.554 68.868 -0.013 0.000 0.863 19 T HN 0.453 nan 8.240 nan 0.000 0.436 20 E N 1.031 121.226 120.200 -0.009 0.000 2.077 20 E HA -0.127 4.223 4.350 0.001 0.000 0.193 20 E C 2.190 178.795 176.600 0.009 0.000 0.989 20 E CA 1.119 57.516 56.400 -0.005 0.000 0.800 20 E CB -0.325 29.381 29.700 0.011 0.000 0.746 20 E HN 0.602 nan 8.360 nan 0.000 0.452 21 N N 0.433 119.162 118.700 0.048 0.000 2.104 21 N HA -0.152 4.589 4.740 0.001 0.000 0.190 21 N C 1.923 177.522 175.510 0.149 0.000 1.024 21 N CA 1.174 54.315 53.050 0.151 0.000 0.853 21 N CB 0.018 38.555 38.487 0.084 0.000 1.008 21 N HN -0.061 nan 8.380 nan 0.000 0.424 22 V N 1.381 121.331 119.914 0.060 0.000 2.427 22 V HA -0.225 3.896 4.120 0.001 0.000 0.248 22 V C 2.272 178.322 176.094 -0.072 0.000 1.051 22 V CA 1.554 63.875 62.300 0.034 0.000 1.048 22 V CB -0.589 31.224 31.823 -0.017 0.000 0.666 22 V HN 0.340 nan 8.190 nan 0.000 0.456 23 Q N 0.146 119.896 119.800 -0.083 0.000 2.002 23 Q HA -0.254 4.086 4.340 0.001 0.000 0.204 23 Q C 2.409 178.288 176.000 -0.202 0.000 0.988 23 Q CA 1.753 57.484 55.803 -0.121 0.000 0.843 23 Q CB -0.288 28.395 28.738 -0.092 0.000 0.908 23 Q HN 0.587 nan 8.270 nan 0.000 0.420 24 K N 0.390 120.624 120.400 -0.278 0.000 2.160 24 K HA -0.233 4.087 4.320 0.001 0.000 0.206 24 K C 2.015 178.244 176.600 -0.618 0.000 1.047 24 K CA 1.413 57.401 56.287 -0.499 0.000 0.930 24 K CB -0.060 31.985 32.500 -0.758 0.000 0.720 24 K HN 0.097 nan 8.250 nan 0.000 0.450 25 E N 0.909 120.793 120.200 -0.526 0.000 2.028 25 E HA -0.148 4.203 4.350 0.001 0.000 0.191 25 E C 1.795 178.200 176.600 -0.325 0.000 0.988 25 E CA 1.509 57.651 56.400 -0.429 0.000 0.799 25 E CB -0.431 28.954 29.700 -0.525 0.000 0.755 25 E HN 0.260 nan 8.360 nan 0.000 0.447 26 C N 0.952 120.094 119.300 -0.264 0.000 2.410 26 C HA -0.127 4.333 4.460 0.001 0.000 0.281 26 C C 2.546 177.442 174.990 -0.158 0.000 1.318 26 C CA 1.181 60.087 59.018 -0.187 0.000 1.776 26 C CB -1.016 26.637 27.740 -0.145 0.000 1.942 26 C HN 0.524 nan 8.230 nan 0.000 0.508 27 Q N 0.344 120.036 119.800 -0.180 0.000 2.137 27 Q HA -0.086 4.254 4.340 0.001 0.000 0.198 27 Q C 2.205 178.125 176.000 -0.133 0.000 0.960 27 Q CA 0.871 56.588 55.803 -0.144 0.000 0.847 27 Q CB -0.212 28.436 28.738 -0.150 0.000 0.915 27 Q HN 0.781 nan 8.270 nan 0.000 0.448 28 R N -0.039 120.362 120.500 -0.166 0.000 2.320 28 R HA 0.178 4.519 4.340 0.001 0.000 0.211 28 R C 0.124 176.365 176.300 -0.098 0.000 0.931 28 R CA -0.134 55.893 56.100 -0.122 0.000 1.071 28 R CB -0.014 30.209 30.300 -0.130 0.000 1.025 28 R HN -0.015 nan 8.270 nan 0.000 0.495 29 L N 1.613 122.770 121.223 -0.110 0.000 2.379 29 L HA 0.361 4.701 4.340 0.001 0.000 0.269 29 L C -1.824 175.011 176.870 -0.057 0.000 1.084 29 L CA -2.864 51.924 54.840 -0.086 0.000 0.802 29 L CB 1.569 43.562 42.059 -0.110 0.000 1.175 29 L HN -0.129 nan 8.230 nan 0.000 0.448 30 P HA -0.133 nan 4.420 nan 0.000 0.231 30 P C 0.428 177.712 177.300 -0.027 0.000 1.154 30 P CA 0.805 63.892 63.100 -0.023 0.000 0.762 30 P CB 0.290 31.985 31.700 -0.007 0.000 0.790 31 E N -2.224 117.954 120.200 -0.037 0.000 4.807 31 E HA -0.274 4.076 4.350 0.001 0.000 0.171 31 E C 1.661 178.246 176.600 -0.025 0.000 1.266 31 E CA 2.105 58.483 56.400 -0.037 0.000 2.327 31 E CB -2.067 27.611 29.700 -0.037 0.000 1.829 31 E HN 0.247 nan 8.360 nan 0.000 0.414 32 G N -0.438 108.350 108.800 -0.020 0.000 2.462 32 G HA2 -0.153 3.807 3.960 0.001 0.000 0.220 32 G HA3 -0.153 3.807 3.960 0.001 0.000 0.220 32 G C 0.806 175.699 174.900 -0.012 0.000 1.121 32 G CA 1.244 46.334 45.100 -0.017 0.000 0.758 32 G HN 0.361 nan 8.290 nan 0.000 0.559 33 T N 1.288 115.839 114.554 -0.005 0.000 2.884 33 T HA 0.540 4.891 4.350 0.001 0.000 0.298 33 T C 0.416 175.128 174.700 0.019 0.000 0.998 33 T CA 0.072 62.178 62.100 0.010 0.000 1.124 33 T CB 1.340 70.215 68.868 0.012 0.000 0.931 33 T HN 0.363 nan 8.240 nan 0.000 0.531 34 A N 3.643 126.501 122.820 0.062 0.000 2.279 34 A HA 0.705 5.025 4.320 0.001 0.000 0.303 34 A C -0.590 177.061 177.584 0.111 0.000 1.108 34 A CA -0.679 51.424 52.037 0.110 0.000 0.830 34 A CB 0.561 19.710 19.000 0.249 0.000 1.106 34 A HN 0.663 nan 8.150 nan 0.000 0.493 35 L N 2.007 123.285 121.223 0.091 0.000 2.298 35 L HA 0.609 4.949 4.340 0.001 0.000 0.284 35 L C -1.825 175.115 176.870 0.117 0.000 1.013 35 L CA -0.343 54.526 54.840 0.049 0.000 0.824 35 L CB 0.440 42.452 42.059 -0.079 0.000 1.221 35 L HN 0.574 nan 8.230 nan 0.000 0.418 36 F N 3.390 123.250 119.950 -0.150 0.000 2.420 36 F HA 0.595 5.122 4.527 0.001 0.000 0.342 36 F C 0.687 176.399 175.800 -0.146 0.000 1.113 36 F CA -0.729 57.133 58.000 -0.230 0.000 1.059 36 F CB 1.913 40.758 39.000 -0.259 0.000 1.128 36 F HN 0.610 nan 8.300 nan 0.000 0.475 37 A N 4.213 126.927 122.820 -0.177 0.000 2.279 37 A HA 0.507 4.828 4.320 0.001 0.000 0.306 37 A C -0.704 176.952 177.584 0.120 0.000 1.300 37 A CA -0.588 51.431 52.037 -0.031 0.000 0.925 37 A CB 0.385 19.325 19.000 -0.099 0.000 1.152 37 A HN 0.640 nan 8.150 nan 0.000 0.544 38 V N 5.382 125.398 119.914 0.171 0.000 2.427 38 V HA 0.421 4.542 4.120 0.001 0.000 0.268 38 V C 0.356 176.649 176.094 0.331 0.000 1.046 38 V CA 0.355 62.803 62.300 0.246 0.000 0.970 38 V CB 0.998 32.981 31.823 0.267 0.000 1.001 38 V HN 1.185 nan 8.190 nan 0.000 0.476 39 V N 5.398 125.507 119.914 0.325 0.000 2.804 39 V HA 0.445 4.565 4.120 0.001 0.000 0.360 39 V C 0.549 176.813 176.094 0.282 0.000 1.282 39 V CA -0.670 61.846 62.300 0.360 0.000 1.274 39 V CB -0.278 31.699 31.823 0.256 0.000 1.415 39 V HN 0.882 nan 8.190 nan 0.000 0.610 40 K N 1.170 121.726 120.400 0.259 0.000 2.233 40 K HA 0.592 4.913 4.320 0.001 0.000 0.239 40 K C 0.809 177.446 176.600 0.062 0.000 1.064 40 K CA 0.468 56.822 56.287 0.111 0.000 0.884 40 K CB 0.262 32.790 32.500 0.047 0.000 1.166 40 K HN 1.351 nan 8.250 nan 0.000 0.512 41 A N 0.758 123.573 122.820 -0.008 0.000 2.704 41 A HA -0.270 4.050 4.320 0.001 0.000 0.299 41 A C 0.364 177.967 177.584 0.031 0.000 1.507 41 A CA 1.545 53.561 52.037 -0.035 0.000 0.776 41 A CB -2.510 16.401 19.000 -0.149 0.000 1.027 41 A HN 1.060 nan 8.150 nan 0.000 0.475 42 N N -2.270 116.468 118.700 0.064 0.000 2.727 42 N HA 0.056 4.796 4.740 0.001 0.000 0.251 42 N C 1.106 176.722 175.510 0.176 0.000 1.040 42 N CA 2.486 55.595 53.050 0.098 0.000 0.712 42 N CB -1.428 37.105 38.487 0.078 0.000 0.912 42 N HN 2.436 nan 8.380 nan 0.000 0.545 43 G N 0.743 109.683 108.800 0.232 0.000 2.295 43 G HA2 -0.333 3.627 3.960 0.001 0.000 0.287 43 G HA3 -0.333 3.627 3.960 0.001 0.000 0.287 43 G C 0.199 175.277 174.900 0.297 0.000 1.055 43 G CA 0.447 45.754 45.100 0.343 0.000 0.922 43 G HN 1.008 nan 8.290 nan 0.000 0.503 44 Y N -2.354 117.902 120.300 -0.073 0.000 3.491 44 Y HA -0.168 4.382 4.550 0.000 0.000 0.215 44 Y C 2.191 178.126 175.900 0.059 0.000 1.219 44 Y CA 2.183 60.186 58.100 -0.161 0.000 1.485 44 Y CB -1.569 36.469 38.460 -0.703 0.000 1.450 44 Y HN 2.037 nan 8.280 nan 0.000 0.603 45 G N -1.877 107.041 108.800 0.197 0.000 2.241 45 G HA2 -0.398 3.562 3.960 0.001 0.000 0.244 45 G HA3 -0.398 3.562 3.960 0.001 0.000 0.244 45 G C 0.624 175.579 174.900 0.091 0.000 0.998 45 G CA 0.522 45.680 45.100 0.096 0.000 0.621 45 G HN 0.595 nan 8.290 nan 0.000 0.519 46 H N 0.549 119.694 119.070 0.125 0.000 2.544 46 H HA 0.467 5.024 4.556 0.001 0.000 0.269 46 H C 1.589 177.092 175.328 0.292 0.000 0.970 46 H CA 1.327 57.500 56.048 0.207 0.000 1.219 46 H CB 0.393 30.322 29.762 0.280 0.000 1.421 46 H HN 1.567 nan 8.280 nan 0.000 0.555 47 G N -0.098 108.913 108.800 0.352 0.000 3.435 47 G HA2 0.131 4.092 3.960 0.001 0.000 0.683 47 G HA3 0.131 4.092 3.960 0.001 0.000 0.683 47 G C 0.758 175.767 174.900 0.181 0.000 1.189 47 G CA -0.189 45.069 45.100 0.263 0.000 1.069 47 G HN 0.467 nan 8.290 nan 0.000 0.508 48 A N 2.103 124.994 122.820 0.119 0.000 1.865 48 A HA 0.113 4.434 4.320 0.001 0.000 0.217 48 A C 2.671 180.245 177.584 -0.016 0.000 1.191 48 A CA 3.062 55.142 52.037 0.072 0.000 0.623 48 A CB -0.558 18.462 19.000 0.033 0.000 0.826 48 A HN 1.569 nan 8.150 nan 0.000 0.444 49 V N 1.540 121.414 119.914 -0.067 0.000 2.237 49 V HA -0.270 3.850 4.120 0.001 0.000 0.245 49 V C 2.627 178.634 176.094 -0.146 0.000 1.046 49 V CA 2.228 64.447 62.300 -0.134 0.000 1.007 49 V CB -1.045 30.702 31.823 -0.126 0.000 0.638 49 V HN 0.809 nan 8.190 nan 0.000 0.445 50 E N 0.178 120.261 120.200 -0.195 0.000 2.209 50 E HA -0.209 4.141 4.350 0.001 0.000 0.196 50 E C 2.189 178.716 176.600 -0.123 0.000 0.993 50 E CA 1.719 57.947 56.400 -0.286 0.000 0.819 50 E CB -0.550 28.686 29.700 -0.773 0.000 0.745 50 E HN 0.539 nan 8.360 nan 0.000 0.477 51 S N 1.049 116.736 115.700 -0.021 0.000 2.362 51 S HA 0.064 4.534 4.470 0.001 0.000 0.221 51 S C 2.146 176.765 174.600 0.032 0.000 1.032 51 S CA 0.868 59.092 58.200 0.040 0.000 0.973 51 S CB -0.168 63.120 63.200 0.146 0.000 0.849 51 S HN 0.511 nan 8.310 nan 0.000 0.465 52 A N 2.213 125.046 122.820 0.022 0.000 1.865 52 A HA -0.207 4.114 4.320 0.001 0.000 0.217 52 A C 2.000 179.666 177.584 0.135 0.000 1.191 52 A CA 2.097 54.192 52.037 0.097 0.000 0.623 52 A CB -0.709 17.997 19.000 -0.489 0.000 0.826 52 A HN 0.515 nan 8.150 nan 0.000 0.444 53 K N -0.241 120.147 120.400 -0.020 0.000 2.074 53 K HA -0.151 4.169 4.320 0.001 0.000 0.209 53 K C 2.066 178.678 176.600 0.020 0.000 1.048 53 K CA 1.574 57.858 56.287 -0.005 0.000 0.926 53 K CB -0.385 32.077 32.500 -0.063 0.000 0.713 53 K HN 0.354 nan 8.250 nan 0.000 0.444 54 A N 0.859 123.681 122.820 0.004 0.000 1.930 54 A HA -0.013 4.308 4.320 0.001 0.000 0.217 54 A C 2.296 179.879 177.584 -0.002 0.000 1.175 54 A CA 1.634 53.670 52.037 -0.002 0.000 0.627 54 A CB -0.630 18.365 19.000 -0.008 0.000 0.815 54 A HN 0.515 nan 8.150 nan 0.000 0.443 55 A N -0.670 122.160 122.820 0.018 0.000 2.014 55 A HA -0.039 4.282 4.320 0.001 0.000 0.218 55 A C 2.097 179.670 177.584 -0.019 0.000 1.163 55 A CA 1.445 53.476 52.037 -0.010 0.000 0.652 55 A CB -0.275 18.725 19.000 -0.001 0.000 0.808 55 A HN 0.453 nan 8.150 nan 0.000 0.449 56 K N 0.086 120.517 120.400 0.050 0.000 2.062 56 K HA -0.082 4.239 4.320 0.001 0.000 0.205 56 K C 1.833 178.426 176.600 -0.012 0.000 1.051 56 K CA 1.348 57.647 56.287 0.019 0.000 0.941 56 K CB -0.160 32.409 32.500 0.115 0.000 0.719 56 K HN 0.431 nan 8.250 nan 0.000 0.440 57 K N -0.335 120.064 120.400 -0.001 0.000 2.211 57 K HA -0.106 4.215 4.320 0.001 0.000 0.204 57 K C 1.963 178.547 176.600 -0.027 0.000 1.047 57 K CA 1.251 57.530 56.287 -0.012 0.000 0.935 57 K CB -0.093 32.402 32.500 -0.008 0.000 0.728 57 K HN 0.207 nan 8.250 nan 0.000 0.452 58 G N -0.356 108.423 108.800 -0.035 0.000 2.712 58 G HA2 0.103 4.064 3.960 0.001 0.000 0.212 58 G HA3 0.103 4.064 3.960 0.001 0.000 0.212 58 G C 0.877 175.738 174.900 -0.066 0.000 1.142 58 G CA 0.575 45.646 45.100 -0.048 0.000 0.789 58 G HN 0.432 nan 8.290 nan 0.000 0.535 59 G N -1.457 107.300 108.800 -0.073 0.000 2.318 59 G HA2 0.206 4.167 3.960 0.001 0.000 0.172 59 G HA3 0.206 4.167 3.960 0.001 0.000 0.172 59 G C 0.506 175.334 174.900 -0.120 0.000 1.002 59 G CA 0.051 45.099 45.100 -0.087 0.000 0.697 59 G HN 1.143 nan 8.290 nan 0.000 0.483 60 A N 1.095 123.818 122.820 -0.162 0.000 2.511 60 A HA 0.572 4.893 4.320 0.001 0.000 0.242 60 A C 1.302 178.675 177.584 -0.352 0.000 1.069 60 A CA 1.712 53.578 52.037 -0.286 0.000 0.763 60 A CB 0.150 18.904 19.000 -0.411 0.000 1.001 60 A HN 1.531 nan 8.150 nan 0.000 0.498 61 T N -0.340 113.986 114.554 -0.380 0.000 3.296 61 T HA 0.571 4.921 4.350 0.001 0.000 0.285 61 T C 0.315 174.624 174.700 -0.652 0.000 1.014 61 T CA 0.272 62.171 62.100 -0.335 0.000 0.920 61 T CB -0.320 68.493 68.868 -0.092 0.000 1.143 61 T HN 1.877 nan 8.240 nan 0.000 0.522 62 G N 0.361 108.370 108.800 -1.318 0.000 2.489 62 G HA2 0.536 4.496 3.960 0.001 0.000 0.291 62 G HA3 0.536 4.496 3.960 0.001 0.000 0.291 62 G C -2.128 171.611 174.900 -1.936 0.000 1.487 62 G CA -0.910 42.887 45.100 -2.172 0.000 0.795 62 G HN 0.175 nan 8.290 nan 0.000 0.513 63 F N -0.642 118.827 119.950 -0.802 0.000 2.588 63 F HA 0.620 5.147 4.527 0.001 0.000 0.310 63 F C 0.057 175.833 175.800 -0.040 0.000 1.082 63 F CA -0.712 57.124 58.000 -0.272 0.000 0.929 63 F CB 2.563 41.455 39.000 -0.180 0.000 1.254 63 F HN 0.550 nan 8.300 nan 0.000 0.455 64 C N 2.693 122.124 119.300 0.218 0.000 2.345 64 C HA 0.846 5.306 4.460 0.001 0.000 0.323 64 C C -0.170 174.899 174.990 0.130 0.000 1.276 64 C CA -0.800 58.302 59.018 0.140 0.000 1.543 64 C CB 0.979 28.787 27.740 0.113 0.000 2.211 64 C HN 0.622 nan 8.230 nan 0.000 0.493 65 V N 2.463 122.420 119.914 0.072 0.000 3.113 65 V HA 0.760 4.880 4.120 0.001 0.000 0.316 65 V C 0.664 176.774 176.094 0.026 0.000 1.125 65 V CA 0.023 62.356 62.300 0.054 0.000 1.026 65 V CB 2.138 33.976 31.823 0.024 0.000 1.080 65 V HN 0.959 nan 8.190 nan 0.000 0.444 66 A N 2.279 125.109 122.820 0.017 0.000 2.035 66 A HA 0.518 4.838 4.320 0.001 0.000 0.208 66 A C 0.372 177.956 177.584 0.001 0.000 1.206 66 A CA 0.374 52.413 52.037 0.002 0.000 0.773 66 A CB 0.150 19.145 19.000 -0.009 0.000 0.878 66 A HN 0.527 nan 8.150 nan 0.000 0.469 67 L N 0.020 121.242 121.223 -0.002 0.000 2.346 67 L HA 0.324 4.665 4.340 0.001 0.000 0.274 67 L C 1.174 178.035 176.870 -0.015 0.000 1.007 67 L CA -0.782 54.055 54.840 -0.004 0.000 0.818 67 L CB 1.787 43.839 42.059 -0.012 0.000 1.284 67 L HN 0.296 nan 8.230 nan 0.000 0.424 68 L N 1.392 122.611 121.223 -0.006 0.000 2.043 68 L HA -0.203 4.138 4.340 0.001 0.000 0.212 68 L C 1.879 178.699 176.870 -0.083 0.000 1.075 68 L CA 2.005 56.832 54.840 -0.022 0.000 0.752 68 L CB -0.587 41.468 42.059 -0.006 0.000 0.891 68 L HN 0.645 nan 8.230 nan 0.000 0.432 69 D N -0.371 119.975 120.400 -0.089 0.000 2.123 69 D HA -0.228 4.413 4.640 0.001 0.000 0.196 69 D C 1.937 178.173 176.300 -0.106 0.000 0.992 69 D CA 1.840 55.775 54.000 -0.108 0.000 0.833 69 D CB 0.016 40.768 40.800 -0.079 0.000 0.954 69 D HN 0.619 nan 8.370 nan 0.000 0.455 70 E N 0.895 121.050 120.200 -0.074 0.000 2.072 70 E HA -0.112 4.239 4.350 0.001 0.000 0.191 70 E C 2.224 178.766 176.600 -0.098 0.000 0.985 70 E CA 0.834 57.194 56.400 -0.067 0.000 0.801 70 E CB -0.060 29.621 29.700 -0.032 0.000 0.750 70 E HN 0.173 nan 8.360 nan 0.000 0.452 71 A N 1.189 123.952 122.820 -0.096 0.000 1.940 71 A HA -0.187 4.133 4.320 0.001 0.000 0.219 71 A C 2.153 179.609 177.584 -0.213 0.000 1.176 71 A CA 1.177 53.146 52.037 -0.114 0.000 0.631 71 A CB -0.613 18.348 19.000 -0.066 0.000 0.814 71 A HN 0.163 nan 8.150 nan 0.000 0.446 72 I N -0.805 119.585 120.570 -0.299 0.000 2.546 72 I HA -0.200 3.971 4.170 0.001 0.000 0.255 72 I C 2.463 178.381 176.117 -0.332 0.000 1.163 72 I CA 1.423 62.411 61.300 -0.521 0.000 1.457 72 I CB -0.268 37.393 38.000 -0.566 0.000 1.092 72 I HN 0.525 nan 8.210 nan 0.000 0.434 73 E N 1.577 121.652 120.200 -0.209 0.000 2.051 73 E HA -0.211 4.139 4.350 0.001 0.000 0.192 73 E C 2.370 178.879 176.600 -0.151 0.000 0.991 73 E CA 1.173 57.486 56.400 -0.145 0.000 0.799 73 E CB 0.024 29.662 29.700 -0.104 0.000 0.748 73 E HN 0.446 nan 8.360 nan 0.000 0.449 74 L N 0.418 121.537 121.223 -0.174 0.000 1.989 74 L HA -0.213 4.127 4.340 0.001 0.000 0.211 74 L C 2.923 179.692 176.870 -0.168 0.000 1.071 74 L CA 1.097 55.815 54.840 -0.203 0.000 0.749 74 L CB -0.480 41.430 42.059 -0.249 0.000 0.890 74 L HN 0.101 nan 8.230 nan 0.000 0.431 75 R N 0.488 120.896 120.500 -0.153 0.000 2.082 75 R HA -0.171 4.170 4.340 0.001 0.000 0.234 75 R C 1.986 178.264 176.300 -0.037 0.000 1.136 75 R CA 1.457 57.515 56.100 -0.070 0.000 0.935 75 R CB -0.766 29.508 30.300 -0.044 0.000 0.842 75 R HN 0.482 nan 8.270 nan 0.000 0.430 76 E N 0.119 120.278 120.200 -0.068 0.000 2.455 76 E HA -0.105 4.246 4.350 0.001 0.000 0.202 76 E C 1.197 177.777 176.600 -0.032 0.000 1.045 76 E CA 0.776 57.166 56.400 -0.017 0.000 0.872 76 E CB 0.058 29.739 29.700 -0.032 0.000 0.792 76 E HN 0.310 nan 8.360 nan 0.000 0.542 77 A N -0.308 122.474 122.820 -0.064 0.000 2.308 77 A HA 0.363 4.683 4.320 0.001 0.000 0.217 77 A C 1.573 179.119 177.584 -0.064 0.000 1.216 77 A CA 0.614 52.609 52.037 -0.070 0.000 0.864 77 A CB 0.267 19.205 19.000 -0.103 0.000 0.902 77 A HN 0.287 nan 8.150 nan 0.000 0.499 78 G N -1.563 107.208 108.800 -0.048 0.000 2.179 78 G HA2 -0.180 3.781 3.960 0.001 0.000 0.220 78 G HA3 -0.180 3.781 3.960 0.001 0.000 0.220 78 G C 0.133 175.008 174.900 -0.042 0.000 0.990 78 G CA -0.019 45.061 45.100 -0.033 0.000 0.646 78 G HN 0.702 nan 8.290 nan 0.000 0.517 79 V N 1.320 121.186 119.914 -0.081 0.000 2.439 79 V HA 0.313 4.434 4.120 0.001 0.000 0.271 79 V C 1.200 177.282 176.094 -0.021 0.000 1.040 79 V CA 0.898 63.143 62.300 -0.092 0.000 1.002 79 V CB 1.275 32.945 31.823 -0.255 0.000 1.000 79 V HN 0.482 nan 8.190 nan 0.000 0.477 80 Q N 1.715 121.528 119.800 0.022 0.000 2.282 80 Q HA 0.142 4.483 4.340 0.001 0.000 0.206 80 Q C 0.032 176.074 176.000 0.071 0.000 0.878 80 Q CA -0.075 55.757 55.803 0.048 0.000 0.944 80 Q CB 0.372 29.136 28.738 0.044 0.000 1.100 80 Q HN 0.861 nan 8.270 nan 0.000 0.509 81 D N 1.301 121.758 120.400 0.095 0.000 2.377 81 D HA 0.131 4.771 4.640 0.001 0.000 0.245 81 D C -2.415 173.944 176.300 0.099 0.000 1.196 81 D CA -1.426 52.634 54.000 0.099 0.000 0.962 81 D CB 0.165 41.047 40.800 0.136 0.000 1.127 81 D HN -0.127 nan 8.370 nan 0.000 0.471 82 P HA 0.160 nan 4.420 nan 0.000 0.267 82 P C -0.723 176.623 177.300 0.076 0.000 1.205 82 P CA 0.308 63.467 63.100 0.098 0.000 0.765 82 P CB 0.429 32.240 31.700 0.184 0.000 0.828 83 I N 3.874 124.509 120.570 0.108 0.000 2.410 83 I HA 0.259 4.429 4.170 0.001 0.000 0.286 83 I C -0.424 175.728 176.117 0.058 0.000 1.009 83 I CA -0.968 60.390 61.300 0.097 0.000 1.111 83 I CB 1.522 39.557 38.000 0.059 0.000 1.262 83 I HN 0.144 nan 8.210 nan 0.000 0.443 84 L N 8.530 129.768 121.223 0.026 0.000 2.272 84 L HA 0.546 4.887 4.340 0.001 0.000 0.289 84 L C -0.539 176.286 176.870 -0.075 0.000 1.032 84 L CA -0.000 54.769 54.840 -0.118 0.000 0.810 84 L CB 0.943 42.794 42.059 -0.348 0.000 1.205 84 L HN 0.393 nan 8.230 nan 0.000 0.422 85 I N 6.577 127.116 120.570 -0.052 0.000 2.337 85 I HA 0.086 4.257 4.170 0.001 0.000 0.291 85 I C 1.010 177.106 176.117 -0.035 0.000 1.046 85 I CA -0.074 61.215 61.300 -0.019 0.000 1.324 85 I CB 0.970 38.980 38.000 0.017 0.000 1.409 85 I HN 0.718 nan 8.210 nan 0.000 0.494 86 L N 4.423 125.628 121.223 -0.030 0.000 2.465 86 L HA 0.002 4.343 4.340 0.001 0.000 0.224 86 L C 0.961 177.852 176.870 0.035 0.000 1.145 86 L CA 0.586 55.424 54.840 -0.004 0.000 0.834 86 L CB -0.431 41.614 42.059 -0.023 0.000 0.944 86 L HN 0.562 nan 8.230 nan 0.000 0.451 87 S N -0.727 114.975 115.700 0.004 0.000 2.767 87 S HA 0.457 4.928 4.470 0.001 0.000 0.300 87 S C -0.261 174.310 174.600 -0.048 0.000 1.123 87 S CA -0.755 57.437 58.200 -0.014 0.000 0.992 87 S CB 2.198 65.393 63.200 -0.009 0.000 1.138 87 S HN 0.009 nan 8.310 nan 0.000 0.550 88 V N -0.180 119.685 119.914 -0.082 0.000 2.546 88 V HA 0.625 4.746 4.120 0.001 0.000 0.284 88 V C -0.386 175.689 176.094 -0.032 0.000 1.050 88 V CA -0.563 61.637 62.300 -0.168 0.000 0.981 88 V CB 0.685 32.383 31.823 -0.209 0.000 0.990 88 V HN 0.484 nan 8.190 nan 0.000 0.474 89 V N 4.462 124.384 119.914 0.013 0.000 2.394 89 V HA 0.281 4.401 4.120 0.001 0.000 0.282 89 V C 0.451 176.808 176.094 0.439 0.000 1.031 89 V CA -0.383 62.060 62.300 0.239 0.000 0.881 89 V CB 1.182 33.176 31.823 0.286 0.000 0.982 89 V HN 1.078 nan 8.190 nan 0.000 0.451 90 D N 3.251 123.854 120.400 0.339 0.000 2.583 90 D HA -0.030 4.611 4.640 0.001 0.000 0.232 90 D C 1.262 177.669 176.300 0.177 0.000 1.128 90 D CA 0.404 54.539 54.000 0.225 0.000 0.859 90 D CB 0.995 41.806 40.800 0.018 0.000 1.169 90 D HN 0.451 nan 8.370 nan 0.000 0.481 91 L N 3.863 125.137 121.223 0.084 0.000 2.064 91 L HA -0.302 4.038 4.340 0.001 0.000 0.216 91 L C 2.508 179.279 176.870 -0.165 0.000 1.077 91 L CA 1.870 56.603 54.840 -0.178 0.000 0.766 91 L CB -0.470 41.383 42.059 -0.344 0.000 0.890 91 L HN 0.540 nan 8.230 nan 0.000 0.435 92 A N -1.283 121.380 122.820 -0.263 0.000 2.186 92 A HA -0.200 4.120 4.320 0.001 0.000 0.219 92 A C 1.585 179.034 177.584 -0.225 0.000 1.159 92 A CA 1.276 53.122 52.037 -0.318 0.000 0.680 92 A CB -0.765 17.953 19.000 -0.471 0.000 0.787 92 A HN 0.616 nan 8.150 nan 0.000 0.467 93 Y N -1.996 118.355 120.300 0.085 0.000 2.555 93 Y HA 0.166 4.717 4.550 0.001 0.000 0.259 93 Y C 1.767 177.748 175.900 0.135 0.000 1.179 93 Y CA -0.532 57.634 58.100 0.110 0.000 1.230 93 Y CB 0.369 38.906 38.460 0.128 0.000 1.146 93 Y HN 0.073 nan 8.280 nan 0.000 0.526 94 V N 2.209 122.252 119.914 0.215 0.000 2.332 94 V HA -0.244 3.876 4.120 0.001 0.000 0.248 94 V C -0.283 175.911 176.094 0.166 0.000 1.055 94 V CA 1.948 64.361 62.300 0.189 0.000 1.038 94 V CB -1.389 30.464 31.823 0.051 0.000 0.651 94 V HN 0.323 nan 8.190 nan 0.000 0.450 95 P HA -0.171 nan 4.420 nan 0.000 0.216 95 P C 1.910 179.279 177.300 0.115 0.000 1.150 95 P CA 1.570 64.728 63.100 0.098 0.000 0.837 95 P CB -0.026 31.720 31.700 0.078 0.000 0.786 96 L N -1.148 120.181 121.223 0.176 0.000 2.056 96 L HA -0.124 4.217 4.340 0.001 0.000 0.207 96 L C 2.869 179.891 176.870 0.255 0.000 1.078 96 L CA 1.172 56.138 54.840 0.210 0.000 0.749 96 L CB -1.007 41.201 42.059 0.249 0.000 0.901 96 L HN -0.080 nan 8.230 nan 0.000 0.433 97 L N -0.440 120.932 121.223 0.248 0.000 1.990 97 L HA -0.286 4.055 4.340 0.001 0.000 0.213 97 L C 2.618 179.612 176.870 0.205 0.000 1.072 97 L CA 1.197 56.185 54.840 0.246 0.000 0.755 97 L CB -0.639 41.582 42.059 0.270 0.000 0.889 97 L HN 0.210 nan 8.230 nan 0.000 0.432 98 I N -0.199 120.468 120.570 0.162 0.000 2.163 98 I HA -0.336 3.835 4.170 0.001 0.000 0.243 98 I C 2.634 178.787 176.117 0.060 0.000 1.085 98 I CA 1.596 62.962 61.300 0.110 0.000 1.347 98 I CB -1.181 36.866 38.000 0.078 0.000 1.044 98 I HN 0.476 nan 8.210 nan 0.000 0.408 99 Q N 0.316 120.120 119.800 0.007 0.000 2.014 99 Q HA -0.238 4.102 4.340 0.001 0.000 0.207 99 Q C 1.928 177.812 176.000 -0.192 0.000 0.993 99 Q CA 2.103 57.814 55.803 -0.153 0.000 0.850 99 Q CB -0.194 28.356 28.738 -0.313 0.000 0.916 99 Q HN 0.562 nan 8.270 nan 0.000 0.417 100 Y N 0.340 120.673 120.300 0.054 0.000 2.471 100 Y HA 0.062 4.612 4.550 0.001 0.000 0.286 100 Y C -0.185 175.752 175.900 0.062 0.000 1.188 100 Y CA 0.051 58.179 58.100 0.047 0.000 1.286 100 Y CB 0.321 38.802 38.460 0.036 0.000 1.072 100 Y HN 0.202 nan 8.280 nan 0.000 0.517 101 D N 1.453 121.961 120.400 0.180 0.000 3.003 101 D HA -0.203 4.438 4.640 0.001 0.000 0.223 101 D C -1.095 175.313 176.300 0.181 0.000 1.204 101 D CA 0.643 54.741 54.000 0.163 0.000 0.828 101 D CB -0.882 39.997 40.800 0.132 0.000 0.918 101 D HN 0.315 nan 8.370 nan 0.000 0.401 102 L N 1.012 122.352 121.223 0.194 0.000 2.334 102 L HA 0.484 4.825 4.340 0.001 0.000 0.276 102 L C 0.891 177.868 176.870 0.179 0.000 1.014 102 L CA -1.099 53.842 54.840 0.168 0.000 0.815 102 L CB 1.985 44.137 42.059 0.155 0.000 1.268 102 L HN -0.040 nan 8.230 nan 0.000 0.428 103 S N 1.175 116.964 115.700 0.148 0.000 2.565 103 S HA 0.565 5.036 4.470 0.001 0.000 0.274 103 S C -0.180 174.489 174.600 0.115 0.000 1.309 103 S CA -0.547 57.754 58.200 0.169 0.000 1.043 103 S CB 1.641 64.906 63.200 0.109 0.000 0.939 103 S HN 0.304 nan 8.310 nan 0.000 0.504 104 V N 2.249 122.268 119.914 0.176 0.000 2.823 104 V HA 0.432 4.553 4.120 0.001 0.000 0.312 104 V C 0.180 176.333 176.094 0.099 0.000 1.072 104 V CA -0.872 61.492 62.300 0.106 0.000 0.937 104 V CB 2.341 34.241 31.823 0.129 0.000 1.013 104 V HN 0.863 nan 8.190 nan 0.000 0.430 105 T N 2.820 117.389 114.554 0.026 0.000 2.910 105 T HA 0.477 4.828 4.350 0.001 0.000 0.293 105 T C -0.533 174.072 174.700 -0.157 0.000 1.015 105 T CA -0.104 62.051 62.100 0.091 0.000 1.094 105 T CB 1.504 70.449 68.868 0.128 0.000 0.968 105 T HN 0.586 nan 8.240 nan 0.000 0.521 106 V N 2.065 121.924 119.914 -0.092 0.000 2.525 106 V HA 0.699 4.819 4.120 0.001 0.000 0.299 106 V C 0.039 176.023 176.094 -0.184 0.000 1.034 106 V CA -0.457 61.688 62.300 -0.258 0.000 0.863 106 V CB 1.209 32.990 31.823 -0.071 0.000 0.999 106 V HN 1.005 nan 8.190 nan 0.000 0.423 107 A N 4.568 127.147 122.820 -0.401 0.000 2.431 107 A HA 0.616 4.937 4.320 0.001 0.000 0.239 107 A C 0.702 177.661 177.584 -1.041 0.000 1.230 107 A CA 0.667 52.327 52.037 -0.628 0.000 0.928 107 A CB -0.006 18.749 19.000 -0.409 0.000 1.006 107 A HN 1.192 nan 8.150 nan 0.000 0.520 108 T N -4.552 109.569 114.554 -0.722 0.000 2.883 108 T HA 0.452 4.802 4.350 0.001 0.000 0.301 108 T C 0.341 174.995 174.700 -0.077 0.000 1.158 108 T CA -0.295 61.504 62.100 -0.502 0.000 1.007 108 T CB 1.678 70.424 68.868 -0.204 0.000 1.186 108 T HN -0.067 nan 8.240 nan 0.000 0.499 109 Q N 0.891 120.737 119.800 0.076 0.000 2.020 109 Q HA -0.105 4.236 4.340 0.001 0.000 0.198 109 Q C 2.140 178.127 176.000 -0.021 0.000 0.974 109 Q CA 2.240 58.099 55.803 0.093 0.000 0.829 109 Q CB -0.309 28.481 28.738 0.086 0.000 0.894 109 Q HN 0.807 nan 8.270 nan 0.000 0.433 110 E N -0.700 119.504 120.200 0.007 0.000 2.147 110 E HA -0.259 4.091 4.350 0.001 0.000 0.199 110 E C 1.895 178.514 176.600 0.032 0.000 1.005 110 E CA 1.461 57.861 56.400 0.000 0.000 0.810 110 E CB -1.263 28.444 29.700 0.013 0.000 0.736 110 E HN 0.584 nan 8.360 nan 0.000 0.460 111 W N 1.819 123.068 121.300 -0.084 0.000 2.338 111 W HA -0.105 4.556 4.660 0.001 0.000 0.304 111 W C 2.315 178.814 176.519 -0.033 0.000 1.212 111 W CA 1.657 58.974 57.345 -0.046 0.000 1.264 111 W CB -0.234 29.203 29.460 -0.039 0.000 1.142 111 W HN -0.025 nan 8.180 nan 0.000 0.512 112 L N 0.103 121.462 121.223 0.227 0.000 2.046 112 L HA -0.217 4.123 4.340 0.001 0.000 0.208 112 L C 2.377 179.181 176.870 -0.110 0.000 1.077 112 L CA 1.802 56.655 54.840 0.021 0.000 0.747 112 L CB -0.876 40.942 42.059 -0.401 0.000 0.896 112 L HN 0.045 nan 8.230 nan 0.000 0.432 113 E N 0.128 120.146 120.200 -0.303 0.000 2.077 113 E HA -0.201 4.150 4.350 0.001 0.000 0.193 113 E C 2.264 178.871 176.600 0.011 0.000 0.989 113 E CA 1.158 57.496 56.400 -0.103 0.000 0.800 113 E CB -0.184 29.471 29.700 -0.074 0.000 0.746 113 E HN 0.504 nan 8.360 nan 0.000 0.452 114 A N 1.628 124.399 122.820 -0.082 0.000 1.897 114 A HA 0.005 4.326 4.320 0.001 0.000 0.215 114 A C 2.427 179.904 177.584 -0.179 0.000 1.181 114 A CA 1.399 53.357 52.037 -0.132 0.000 0.620 114 A CB -0.606 18.276 19.000 -0.196 0.000 0.821 114 A HN 0.271 nan 8.150 nan 0.000 0.443 115 A N -0.359 122.299 122.820 -0.271 0.000 2.019 115 A HA -0.053 4.267 4.320 0.001 0.000 0.219 115 A C 2.137 179.662 177.584 -0.098 0.000 1.164 115 A CA 1.356 53.221 52.037 -0.288 0.000 0.644 115 A CB -0.585 18.152 19.000 -0.439 0.000 0.805 115 A HN 0.524 nan 8.150 nan 0.000 0.449 116 L N -0.204 121.035 121.223 0.027 0.000 1.990 116 L HA -0.319 4.022 4.340 0.001 0.000 0.213 116 L C 2.992 179.798 176.870 -0.106 0.000 1.072 116 L CA 2.210 57.017 54.840 -0.056 0.000 0.755 116 L CB -0.514 41.591 42.059 0.076 0.000 0.889 116 L HN 0.607 nan 8.230 nan 0.000 0.432 117 Q N -0.872 118.887 119.800 -0.069 0.000 2.061 117 Q HA -0.340 4.001 4.340 0.001 0.000 0.204 117 Q C 2.037 177.992 176.000 -0.076 0.000 0.984 117 Q CA 2.010 57.773 55.803 -0.067 0.000 0.846 117 Q CB -0.426 28.280 28.738 -0.053 0.000 0.902 117 Q HN 0.615 nan 8.270 nan 0.000 0.421 118 Q N 0.755 120.501 119.800 -0.090 0.000 2.230 118 Q HA -0.075 4.266 4.340 0.001 0.000 0.202 118 Q C 1.984 177.939 176.000 -0.075 0.000 0.963 118 Q CA 0.438 56.191 55.803 -0.082 0.000 0.866 118 Q CB 0.126 28.803 28.738 -0.100 0.000 0.931 118 Q HN 0.382 nan 8.270 nan 0.000 0.452 119 L N -0.057 121.104 121.223 -0.103 0.000 1.950 119 L HA -0.020 4.321 4.340 0.001 0.000 0.210 119 L C 1.362 178.178 176.870 -0.090 0.000 1.079 119 L CA 1.430 56.204 54.840 -0.109 0.000 0.754 119 L CB -0.221 41.710 42.059 -0.212 0.000 0.889 119 L HN 0.322 nan 8.230 nan 0.000 0.433 120 T N -5.452 109.038 114.554 -0.107 0.000 2.883 120 T HA 0.494 4.845 4.350 0.001 0.000 0.296 120 T C -2.463 172.198 174.700 -0.065 0.000 1.117 120 T CA -1.540 60.517 62.100 -0.071 0.000 1.006 120 T CB 1.851 70.683 68.868 -0.061 0.000 1.191 120 T HN 0.046 nan 8.240 nan 0.000 0.508 121 P HA -0.146 nan 4.420 nan 0.000 0.031 121 P C -0.516 176.770 177.300 -0.024 0.000 1.008 121 P CA 1.538 64.620 63.100 -0.031 0.000 1.008 121 P CB -0.548 31.134 31.700 -0.029 0.000 1.857 122 E N -1.957 118.229 120.200 -0.023 0.000 2.389 122 E HA 0.435 4.785 4.350 0.001 0.000 0.281 122 E C -1.373 175.219 176.600 -0.013 0.000 1.111 122 E CA -0.535 55.855 56.400 -0.017 0.000 0.869 122 E CB 0.880 30.569 29.700 -0.019 0.000 1.259 122 E HN -0.277 nan 8.360 nan 0.000 0.434 123 S N 2.136 117.833 115.700 -0.005 0.000 2.488 123 S HA 0.213 4.684 4.470 0.001 0.000 0.151 123 S C -0.260 174.345 174.600 0.009 0.000 1.401 123 S CA -0.537 57.664 58.200 0.002 0.000 1.221 123 S CB 0.363 63.565 63.200 0.004 0.000 1.407 123 S HN 0.618 nan 8.310 nan 0.000 0.406 124 N N 1.381 120.088 118.700 0.012 0.000 3.366 124 N HA 0.166 4.906 4.740 0.001 0.000 0.263 124 N C -0.238 175.290 175.510 0.031 0.000 1.086 124 N CA 0.384 53.445 53.050 0.019 0.000 1.261 124 N CB 0.731 39.226 38.487 0.013 0.000 1.115 124 N HN 0.294 nan 8.380 nan 0.000 1.031 125 T N 1.712 116.287 114.554 0.034 0.000 2.809 125 T HA 0.656 5.007 4.350 0.001 0.000 0.284 125 T C -2.804 171.934 174.700 0.065 0.000 0.992 125 T CA -1.813 60.320 62.100 0.054 0.000 0.957 125 T CB 1.139 70.041 68.868 0.057 0.000 0.942 125 T HN 0.049 nan 8.240 nan 0.000 0.439 126 P HA 0.211 nan 4.420 nan 0.000 0.273 126 P C -0.793 176.600 177.300 0.154 0.000 1.250 126 P CA -0.700 62.467 63.100 0.111 0.000 0.793 126 P CB 0.477 32.268 31.700 0.152 0.000 1.011 127 L N 2.076 123.421 121.223 0.203 0.000 2.287 127 L HA 0.280 4.620 4.340 0.001 0.000 0.280 127 L C 0.053 177.164 176.870 0.402 0.000 1.055 127 L CA -0.595 54.423 54.840 0.296 0.000 0.863 127 L CB -0.056 42.199 42.059 0.328 0.000 1.245 127 L HN 0.373 nan 8.230 nan 0.000 0.432 128 R N 3.568 124.268 120.500 0.333 0.000 2.507 128 R HA 0.134 4.475 4.340 0.001 0.000 0.341 128 R C -0.570 175.976 176.300 0.411 0.000 0.960 128 R CA -0.092 56.217 56.100 0.349 0.000 1.032 128 R CB 0.061 30.544 30.300 0.305 0.000 0.933 128 R HN 0.356 nan 8.270 nan 0.000 0.418 129 V N 3.905 124.081 119.914 0.437 0.000 2.547 129 V HA 0.230 4.351 4.120 0.001 0.000 0.299 129 V C 0.239 176.603 176.094 0.450 0.000 1.040 129 V CA -0.635 61.929 62.300 0.441 0.000 0.913 129 V CB 1.770 33.834 31.823 0.401 0.000 0.992 129 V HN 0.729 nan 8.190 nan 0.000 0.449 130 H N 4.173 123.429 119.070 0.310 0.000 2.800 130 H HA 0.386 4.942 4.556 0.001 0.000 0.322 130 H C -1.245 174.332 175.328 0.415 0.000 0.979 130 H CA -0.798 55.472 56.048 0.370 0.000 1.277 130 H CB 1.959 31.938 29.762 0.362 0.000 1.484 130 H HN 0.327 nan 8.280 nan 0.000 0.512 131 L N 3.159 124.680 121.223 0.496 0.000 2.371 131 L HA 0.241 4.582 4.340 0.001 0.000 0.272 131 L C 0.414 177.348 176.870 0.107 0.000 1.124 131 L CA 0.255 55.309 54.840 0.356 0.000 0.816 131 L CB 0.662 42.922 42.059 0.335 0.000 1.129 131 L HN 0.433 nan 8.230 nan 0.000 0.448 132 K N 2.042 122.403 120.400 -0.065 0.000 2.376 132 K HA 0.610 4.931 4.320 0.001 0.000 0.257 132 K C -1.420 175.093 176.600 -0.145 0.000 0.939 132 K CA -0.604 55.353 56.287 -0.551 0.000 0.809 132 K CB 2.055 33.998 32.500 -0.930 0.000 1.121 132 K HN 0.411 nan 8.250 nan 0.000 0.425 133 V N 2.795 122.634 119.914 -0.126 0.000 2.532 133 V HA 0.367 4.488 4.120 0.001 0.000 0.295 133 V C -1.086 174.961 176.094 -0.079 0.000 1.041 133 V CA -0.431 61.880 62.300 0.018 0.000 0.926 133 V CB 1.682 33.551 31.823 0.078 0.000 0.992 133 V HN 0.863 nan 8.190 nan 0.000 0.457 134 D N 3.782 124.152 120.400 -0.050 0.000 2.454 134 D HA 0.311 4.951 4.640 0.001 0.000 0.225 134 D C 0.688 176.956 176.300 -0.053 0.000 1.081 134 D CA 0.124 54.080 54.000 -0.075 0.000 0.864 134 D CB 1.430 42.203 40.800 -0.045 0.000 1.040 134 D HN 0.836 nan 8.370 nan 0.000 0.517 135 T N 0.339 114.839 114.554 -0.091 0.000 3.215 135 T HA 0.507 4.857 4.350 0.001 0.000 0.271 135 T C 1.037 175.661 174.700 -0.127 0.000 1.012 135 T CA 0.219 62.264 62.100 -0.091 0.000 0.899 135 T CB 0.575 69.362 68.868 -0.134 0.000 1.089 135 T HN 0.395 nan 8.240 nan 0.000 0.552 136 G N 1.152 109.904 108.800 -0.079 0.000 4.018 136 G HA2 -0.095 3.866 3.960 0.001 0.000 0.195 136 G HA3 -0.095 3.866 3.960 0.001 0.000 0.195 136 G C 0.724 175.679 174.900 0.090 0.000 1.019 136 G CA 0.287 45.374 45.100 -0.022 0.000 0.871 136 G HN 0.258 nan 8.290 nan 0.000 0.339 137 M N 1.719 121.332 119.600 0.021 0.000 2.089 137 M HA 0.183 4.664 4.480 0.001 0.000 0.257 137 M C 2.028 178.372 176.300 0.075 0.000 1.071 137 M CA 2.882 58.228 55.300 0.076 0.000 1.096 137 M CB -0.652 31.994 32.600 0.077 0.000 1.330 137 M HN 1.666 nan 8.290 nan 0.000 0.403 138 G N -1.113 107.710 108.800 0.039 0.000 2.141 138 G HA2 -0.296 3.664 3.960 0.001 0.000 0.231 138 G HA3 -0.296 3.664 3.960 0.001 0.000 0.231 138 G C 0.981 175.882 174.900 0.002 0.000 0.984 138 G CA 0.670 45.785 45.100 0.025 0.000 0.660 138 G HN 0.551 nan 8.290 nan 0.000 0.525 139 R N -0.073 120.423 120.500 -0.006 0.000 2.038 139 R HA 0.579 4.920 4.340 0.001 0.000 0.214 139 R C 1.486 177.754 176.300 -0.053 0.000 1.249 139 R CA 1.223 57.310 56.100 -0.022 0.000 1.025 139 R CB 0.041 30.334 30.300 -0.012 0.000 0.911 139 R HN 0.788 nan 8.270 nan 0.000 0.456 140 I N -3.343 117.180 120.570 -0.077 0.000 3.239 140 I HA 0.751 4.921 4.170 0.001 0.000 0.314 140 I C -0.520 175.498 176.117 -0.166 0.000 1.126 140 I CA -0.677 60.548 61.300 -0.125 0.000 0.973 140 I CB 2.334 40.255 38.000 -0.132 0.000 1.252 140 I HN 0.453 nan 8.210 nan 0.000 0.463 141 G N 1.208 109.860 108.800 -0.246 0.000 2.515 141 G HA2 0.017 3.978 3.960 0.001 0.000 0.686 141 G HA3 0.017 3.978 3.960 0.001 0.000 0.686 141 G C -1.160 173.573 174.900 -0.279 0.000 1.274 141 G CA -1.063 43.864 45.100 -0.288 0.000 0.874 141 G HN 0.676 nan 8.290 nan 0.000 0.631 142 F N 0.364 120.250 119.950 -0.107 0.000 2.495 142 F HA 0.408 4.936 4.527 0.001 0.000 0.365 142 F C 1.713 177.468 175.800 -0.074 0.000 1.090 142 F CA 0.177 58.128 58.000 -0.081 0.000 1.235 142 F CB 1.022 39.975 39.000 -0.078 0.000 1.119 142 F HN 0.531 nan 8.300 nan 0.000 0.562 143 L N 0.633 121.912 121.223 0.094 0.000 2.741 143 L HA 0.420 4.760 4.340 0.001 0.000 0.237 143 L C 0.078 176.969 176.870 0.036 0.000 1.178 143 L CA -0.067 54.797 54.840 0.041 0.000 0.973 143 L CB -0.764 41.300 42.059 0.008 0.000 1.255 143 L HN 0.529 nan 8.230 nan 0.000 0.498 144 T N -5.236 109.347 114.554 0.049 0.000 2.932 144 T HA 0.509 4.860 4.350 0.001 0.000 0.318 144 T C -2.524 172.166 174.700 -0.016 0.000 1.265 144 T CA -1.067 61.041 62.100 0.012 0.000 1.036 144 T CB 2.038 70.913 68.868 0.012 0.000 1.209 144 T HN -0.155 nan 8.240 nan 0.000 0.484 145 P HA -0.056 nan 4.420 nan 0.000 0.221 145 P C 1.136 178.386 177.300 -0.082 0.000 1.150 145 P CA 0.966 64.021 63.100 -0.076 0.000 0.800 145 P CB 0.263 31.918 31.700 -0.075 0.000 0.787 146 E N 1.338 121.504 120.200 -0.056 0.000 2.031 146 E HA -0.139 4.211 4.350 0.001 0.000 0.193 146 E C 0.899 177.453 176.600 -0.076 0.000 0.994 146 E CA 0.879 57.246 56.400 -0.055 0.000 0.800 146 E CB -1.189 28.492 29.700 -0.030 0.000 0.752 146 E HN 0.430 nan 8.360 nan 0.000 0.447 147 E N 0.327 120.494 120.200 -0.055 0.000 2.455 147 E HA -0.031 4.319 4.350 0.001 0.000 0.259 147 E C 0.880 177.315 176.600 -0.275 0.000 1.245 147 E CA 1.141 57.487 56.400 -0.090 0.000 1.013 147 E CB 0.219 29.968 29.700 0.082 0.000 0.978 147 E HN 0.423 nan 8.360 nan 0.000 0.479 148 T N -2.143 112.014 114.554 -0.661 0.000 11.905 148 T HA -0.363 3.988 4.350 0.001 0.000 0.415 148 T C 1.519 175.925 174.700 -0.490 0.000 1.473 148 T CA 1.749 63.333 62.100 -0.860 0.000 2.431 148 T CB -1.079 67.455 68.868 -0.557 0.000 2.843 148 T HN 0.443 nan 8.240 nan 0.000 0.889 149 K N 1.611 121.825 120.400 -0.311 0.000 2.020 149 K HA -0.113 4.208 4.320 0.001 0.000 0.212 149 K C 2.570 179.037 176.600 -0.220 0.000 1.050 149 K CA 2.530 58.679 56.287 -0.230 0.000 0.929 149 K CB -0.692 31.718 32.500 -0.151 0.000 0.714 149 K HN 0.895 nan 8.250 nan 0.000 0.443 150 Q N -0.354 119.339 119.800 -0.179 0.000 2.181 150 Q HA -0.145 4.196 4.340 0.001 0.000 0.205 150 Q C 2.062 177.981 176.000 -0.134 0.000 0.980 150 Q CA 1.523 57.260 55.803 -0.111 0.000 0.862 150 Q CB -0.201 28.504 28.738 -0.055 0.000 0.905 150 Q HN 0.356 nan 8.270 nan 0.000 0.429 151 A N 0.785 123.420 122.820 -0.307 0.000 1.832 151 A HA -0.148 4.173 4.320 0.001 0.000 0.214 151 A C 2.285 179.654 177.584 -0.358 0.000 1.200 151 A CA 1.490 53.309 52.037 -0.364 0.000 0.610 151 A CB -1.143 17.416 19.000 -0.734 0.000 0.842 151 A HN 0.277 nan 8.150 nan 0.000 0.444 152 V N 0.565 120.148 119.914 -0.552 0.000 2.392 152 V HA -0.266 3.854 4.120 0.001 0.000 0.249 152 V C 2.513 178.293 176.094 -0.522 0.000 1.059 152 V CA 2.786 64.562 62.300 -0.873 0.000 1.051 152 V CB -0.758 30.373 31.823 -1.154 0.000 0.658 152 V HN 0.672 nan 8.190 nan 0.000 0.455 153 R N -1.221 119.089 120.500 -0.316 0.000 2.083 153 R HA -0.206 4.134 4.340 0.001 0.000 0.237 153 R C 2.232 178.471 176.300 -0.102 0.000 1.137 153 R CA 2.431 58.420 56.100 -0.185 0.000 0.951 153 R CB -0.627 29.601 30.300 -0.121 0.000 0.851 153 R HN 0.596 nan 8.270 nan 0.000 0.434 154 F N 0.898 120.746 119.950 -0.170 0.000 2.084 154 F HA -0.162 4.366 4.527 0.001 0.000 0.296 154 F C 2.059 177.873 175.800 0.023 0.000 1.111 154 F CA 1.450 59.431 58.000 -0.033 0.000 1.224 154 F CB -0.496 38.512 39.000 0.013 0.000 0.991 154 F HN -0.192 nan 8.300 nan 0.000 0.471 155 V N 0.574 120.611 119.914 0.206 0.000 2.287 155 V HA -0.351 3.770 4.120 0.001 0.000 0.248 155 V C 2.285 178.470 176.094 0.151 0.000 1.053 155 V CA 2.372 64.741 62.300 0.115 0.000 1.027 155 V CB -0.878 30.834 31.823 -0.186 0.000 0.646 155 V HN 0.420 nan 8.190 nan 0.000 0.447 156 Q N -0.616 119.153 119.800 -0.051 0.000 2.364 156 Q HA -0.109 4.231 4.340 0.001 0.000 0.207 156 Q C 2.424 178.384 176.000 -0.067 0.000 0.970 156 Q CA 1.332 57.122 55.803 -0.022 0.000 0.888 156 Q CB -0.096 28.588 28.738 -0.090 0.000 0.951 156 Q HN 0.619 nan 8.270 nan 0.000 0.469 157 S N -0.234 115.344 115.700 -0.203 0.000 2.357 157 S HA -0.041 4.430 4.470 0.001 0.000 0.221 157 S C 0.558 174.912 174.600 -0.410 0.000 1.031 157 S CA 0.625 58.580 58.200 -0.408 0.000 0.982 157 S CB -0.054 62.701 63.200 -0.742 0.000 0.853 157 S HN 0.428 nan 8.310 nan 0.000 0.458 158 H N 1.441 120.504 119.070 -0.011 0.000 2.502 158 H HA 0.276 4.833 4.556 0.001 0.000 0.327 158 H C 0.131 175.505 175.328 0.078 0.000 1.099 158 H CA -0.179 55.880 56.048 0.018 0.000 1.323 158 H CB 0.939 30.713 29.762 0.020 0.000 1.450 158 H HN 0.096 nan 8.280 nan 0.000 0.502 159 K N 1.669 122.142 120.400 0.122 0.000 2.551 159 K HA -0.031 4.289 4.320 0.001 0.000 0.192 159 K C 1.049 177.679 176.600 0.049 0.000 1.027 159 K CA 0.399 56.738 56.287 0.086 0.000 1.059 159 K CB 0.224 32.753 32.500 0.049 0.000 0.831 159 K HN 0.502 nan 8.250 nan 0.000 0.508 160 E N -0.110 120.070 120.200 -0.033 0.000 2.230 160 E HA 0.066 4.417 4.350 0.001 0.000 0.192 160 E C -0.045 176.427 176.600 -0.213 0.000 0.987 160 E CA 0.633 56.903 56.400 -0.218 0.000 0.841 160 E CB -0.002 29.410 29.700 -0.480 0.000 0.783 160 E HN 0.159 nan 8.360 nan 0.000 0.481 161 F N -1.060 119.015 119.950 0.208 0.000 2.362 161 F HA 0.418 4.946 4.527 0.001 0.000 0.340 161 F C 1.263 177.198 175.800 0.226 0.000 1.088 161 F CA -0.732 57.415 58.000 0.244 0.000 1.096 161 F CB 0.384 39.562 39.000 0.297 0.000 1.486 161 F HN -0.218 nan 8.300 nan 0.000 0.500 162 L N -1.316 120.209 121.223 0.503 0.000 3.337 162 L HA 0.172 4.512 4.340 0.001 0.000 0.313 162 L C -1.261 175.869 176.870 0.432 0.000 1.071 162 L CA 0.116 55.178 54.840 0.370 0.000 1.192 162 L CB 0.357 42.587 42.059 0.285 0.000 1.895 162 L HN 0.626 nan 8.230 nan 0.000 0.596 163 W N 2.787 124.205 121.300 0.197 0.000 4.870 163 W HA -0.267 4.394 4.660 0.001 0.000 0.435 163 W C 0.902 177.456 176.519 0.059 0.000 1.775 163 W CA 1.184 58.594 57.345 0.109 0.000 0.796 163 W CB -1.172 28.335 29.460 0.078 0.000 2.911 163 W HN 0.408 nan 8.180 nan 0.000 0.999 164 E N 1.246 121.434 120.200 -0.020 0.000 2.435 164 E HA 0.282 4.632 4.350 0.001 0.000 0.195 164 E C 1.388 177.693 176.600 -0.492 0.000 1.029 164 E CA 1.002 57.312 56.400 -0.151 0.000 0.865 164 E CB 0.082 29.816 29.700 0.057 0.000 0.833 164 E HN 0.479 nan 8.360 nan 0.000 0.510 165 G N 0.260 108.583 108.800 -0.794 0.000 2.340 165 G HA2 0.415 4.376 3.960 0.001 0.000 0.299 165 G HA3 0.415 4.376 3.960 0.001 0.000 0.299 165 G C -1.535 173.187 174.900 -0.296 0.000 1.291 165 G CA -0.497 44.228 45.100 -0.625 0.000 0.841 165 G HN 0.155 nan 8.290 nan 0.000 0.500 166 I N -2.277 118.322 120.570 0.049 0.000 2.841 166 I HA 0.898 5.069 4.170 0.001 0.000 0.298 166 I C -0.821 175.425 176.117 0.216 0.000 1.304 166 I CA -1.294 60.151 61.300 0.241 0.000 1.019 166 I CB 2.288 40.422 38.000 0.223 0.000 1.282 166 I HN 0.974 nan 8.210 nan 0.000 0.432 167 F N 0.650 120.513 119.950 -0.145 0.000 3.052 167 F HA 0.895 5.423 4.527 0.001 0.000 0.323 167 F C -0.913 174.724 175.800 -0.272 0.000 1.178 167 F CA -0.674 57.077 58.000 -0.415 0.000 0.892 167 F CB 1.702 40.093 39.000 -1.014 0.000 1.416 167 F HN 0.735 nan 8.300 nan 0.000 0.488 168 T N -1.163 113.131 114.554 -0.433 0.000 2.762 168 T HA 0.478 4.828 4.350 0.001 0.000 0.301 168 T C -2.522 172.031 174.700 -0.246 0.000 1.299 168 T CA -0.476 61.342 62.100 -0.470 0.000 1.005 168 T CB 1.463 69.959 68.868 -0.619 0.000 1.377 168 T HN 1.066 nan 8.240 nan 0.000 0.504 169 H N 0.459 119.313 119.070 -0.360 0.000 2.667 169 H HA 0.649 5.206 4.556 0.001 0.000 0.353 169 H C -1.399 173.766 175.328 -0.272 0.000 1.072 169 H CA -0.704 55.226 56.048 -0.197 0.000 1.214 169 H CB 0.530 30.287 29.762 -0.008 0.000 1.600 169 H HN 0.403 nan 8.280 nan 0.000 0.527 170 F N 2.154 121.868 119.950 -0.393 0.000 2.384 170 F HA 0.165 4.693 4.527 0.001 0.000 0.338 170 F C 1.612 177.224 175.800 -0.314 0.000 1.103 170 F CA 0.292 58.110 58.000 -0.304 0.000 1.157 170 F CB 1.677 40.596 39.000 -0.134 0.000 1.167 170 F HN 0.694 nan 8.300 nan 0.000 0.529 171 S N -1.304 114.441 115.700 0.075 0.000 2.511 171 S HA 0.018 4.488 4.470 0.001 0.000 0.214 171 S C 0.830 175.532 174.600 0.169 0.000 0.997 171 S CA 0.564 58.828 58.200 0.106 0.000 0.908 171 S CB -0.296 63.013 63.200 0.181 0.000 0.803 171 S HN 0.721 nan 8.310 nan 0.000 0.504 172 T N -2.056 112.636 114.554 0.229 0.000 3.516 172 T HA 0.635 4.986 4.350 0.001 0.000 0.300 172 T C 0.958 175.784 174.700 0.210 0.000 0.995 172 T CA 0.155 62.387 62.100 0.220 0.000 0.982 172 T CB 0.361 69.398 68.868 0.282 0.000 1.199 172 T HN 0.310 nan 8.240 nan 0.000 0.481 173 A N 2.165 125.120 122.820 0.226 0.000 2.248 173 A HA 0.077 4.398 4.320 0.001 0.000 0.210 173 A C 1.771 179.477 177.584 0.203 0.000 1.174 173 A CA 1.060 53.183 52.037 0.143 0.000 0.750 173 A CB -0.347 18.762 19.000 0.182 0.000 0.780 173 A HN 0.766 nan 8.150 nan 0.000 0.478 174 D N -1.693 118.805 120.400 0.164 0.000 2.500 174 D HA 0.119 4.759 4.640 0.001 0.000 0.217 174 D C -0.105 176.142 176.300 -0.089 0.000 1.159 174 D CA -0.173 53.881 54.000 0.089 0.000 0.828 174 D CB -0.108 40.819 40.800 0.212 0.000 1.039 174 D HN 0.215 nan 8.370 nan 0.000 0.512 175 E N 1.209 121.392 120.200 -0.028 0.000 2.313 175 E HA 0.193 4.543 4.350 0.001 0.000 0.276 175 E C 1.729 178.263 176.600 -0.109 0.000 1.031 175 E CA -0.335 56.035 56.400 -0.051 0.000 0.857 175 E CB 1.370 31.083 29.700 0.022 0.000 1.040 175 E HN 0.234 nan 8.360 nan 0.000 0.408 176 I N 0.225 120.711 120.570 -0.141 0.000 2.248 176 I HA -0.165 4.006 4.170 0.001 0.000 0.248 176 I C 0.818 176.882 176.117 -0.089 0.000 1.107 176 I CA 1.108 62.313 61.300 -0.158 0.000 1.373 176 I CB -0.031 37.891 38.000 -0.131 0.000 1.055 176 I HN 0.309 nan 8.210 nan 0.000 0.418 177 D N 2.566 122.944 120.400 -0.038 0.000 2.338 177 D HA 0.041 4.682 4.640 0.001 0.000 0.255 177 D C 1.129 177.459 176.300 0.051 0.000 1.237 177 D CA 0.413 54.417 54.000 0.007 0.000 0.883 177 D CB 1.134 41.946 40.800 0.019 0.000 1.087 177 D HN 0.382 nan 8.370 nan 0.000 0.485 178 T N 0.166 114.761 114.554 0.068 0.000 3.144 178 T HA 0.007 4.358 4.350 0.001 0.000 0.249 178 T C 1.706 176.523 174.700 0.195 0.000 1.089 178 T CA 0.258 62.439 62.100 0.135 0.000 0.989 178 T CB 0.142 69.096 68.868 0.143 0.000 0.992 178 T HN 0.179 nan 8.240 nan 0.000 0.540 179 S N 1.037 116.832 115.700 0.158 0.000 2.414 179 S HA -0.245 4.226 4.470 0.001 0.000 0.225 179 S C 1.619 176.358 174.600 0.232 0.000 1.041 179 S CA 1.374 59.674 58.200 0.167 0.000 1.114 179 S CB -0.851 62.428 63.200 0.130 0.000 1.064 179 S HN 0.616 nan 8.310 nan 0.000 0.420 180 Y N 1.057 121.414 120.300 0.094 0.000 2.384 180 Y HA -0.105 4.446 4.550 0.001 0.000 0.289 180 Y C 1.892 177.861 175.900 0.115 0.000 1.152 180 Y CA 1.311 59.463 58.100 0.087 0.000 1.258 180 Y CB -0.824 37.679 38.460 0.073 0.000 0.979 180 Y HN 0.483 nan 8.280 nan 0.000 0.549 181 F N 0.616 120.563 119.950 -0.005 0.000 2.113 181 F HA -0.130 4.398 4.527 0.001 0.000 0.297 181 F C 2.175 177.908 175.800 -0.112 0.000 1.103 181 F CA 2.065 59.970 58.000 -0.157 0.000 1.248 181 F CB -0.357 38.444 39.000 -0.331 0.000 0.999 181 F HN 0.017 nan 8.300 nan 0.000 0.475 182 E N 0.318 120.574 120.200 0.093 0.000 2.077 182 E HA -0.228 4.123 4.350 0.001 0.000 0.193 182 E C 2.093 178.668 176.600 -0.042 0.000 0.989 182 E CA 1.562 57.988 56.400 0.042 0.000 0.800 182 E CB -0.070 29.711 29.700 0.135 0.000 0.746 182 E HN 0.442 nan 8.360 nan 0.000 0.452 183 K N 0.646 121.029 120.400 -0.030 0.000 2.001 183 K HA -0.240 4.081 4.320 0.001 0.000 0.214 183 K C 2.297 178.824 176.600 -0.121 0.000 1.050 183 K CA 1.664 57.927 56.287 -0.041 0.000 0.934 183 K CB -0.213 32.298 32.500 0.018 0.000 0.718 183 K HN 0.148 nan 8.250 nan 0.000 0.443 184 Q N 0.187 119.832 119.800 -0.259 0.000 2.061 184 Q HA -0.182 4.158 4.340 0.001 0.000 0.204 184 Q C 2.302 178.212 176.000 -0.150 0.000 0.984 184 Q CA 1.573 57.215 55.803 -0.268 0.000 0.846 184 Q CB -0.299 28.214 28.738 -0.375 0.000 0.902 184 Q HN 0.405 nan 8.270 nan 0.000 0.421 185 A N 0.995 123.762 122.820 -0.090 0.000 1.933 185 A HA -0.127 4.193 4.320 0.001 0.000 0.218 185 A C 2.267 179.876 177.584 0.043 0.000 1.175 185 A CA 1.686 53.730 52.037 0.012 0.000 0.628 185 A CB -1.136 17.819 19.000 -0.075 0.000 0.814 185 A HN 0.492 nan 8.150 nan 0.000 0.444 186 G N -0.259 108.542 108.800 0.002 0.000 2.433 186 G HA2 -0.234 3.727 3.960 0.001 0.000 0.216 186 G HA3 -0.234 3.727 3.960 0.001 0.000 0.216 186 G C 1.714 176.619 174.900 0.008 0.000 1.186 186 G CA 0.879 45.987 45.100 0.015 0.000 0.779 186 G HN 0.590 nan 8.290 nan 0.000 0.543 187 R N -0.697 119.799 120.500 -0.007 0.000 2.127 187 R HA -0.073 4.267 4.340 0.001 0.000 0.238 187 R C 2.247 178.547 176.300 0.001 0.000 1.134 187 R CA 1.308 57.400 56.100 -0.012 0.000 0.975 187 R CB -0.507 29.778 30.300 -0.025 0.000 0.865 187 R HN 0.432 nan 8.270 nan 0.000 0.447 188 F N 1.704 121.585 119.950 -0.114 0.000 2.661 188 F HA 0.025 4.553 4.527 0.001 0.000 0.298 188 F C 2.026 177.788 175.800 -0.063 0.000 1.137 188 F CA 0.835 58.767 58.000 -0.113 0.000 1.454 188 F CB 0.138 39.033 39.000 -0.175 0.000 1.103 188 F HN -0.208 nan 8.300 nan 0.000 0.577 189 K N 0.081 120.459 120.400 -0.037 0.000 2.167 189 K HA 0.017 4.338 4.320 0.001 0.000 0.203 189 K C 2.274 178.799 176.600 -0.125 0.000 1.052 189 K CA 0.812 57.058 56.287 -0.069 0.000 0.956 189 K CB -0.198 32.310 32.500 0.012 0.000 0.735 189 K HN 0.254 nan 8.250 nan 0.000 0.451 190 A N 0.991 123.747 122.820 -0.107 0.000 1.852 190 A HA -0.225 4.096 4.320 0.001 0.000 0.217 190 A C 1.706 179.226 177.584 -0.107 0.000 1.215 190 A CA 3.073 55.053 52.037 -0.094 0.000 0.641 190 A CB -0.825 18.134 19.000 -0.069 0.000 0.838 190 A HN 0.259 nan 8.150 nan 0.000 0.450 191 V N -2.367 117.467 119.914 -0.134 0.000 0.588 191 V HA -0.439 3.681 4.120 0.001 0.000 0.092 191 V C 1.867 177.818 176.094 -0.239 0.000 1.830 191 V CA 2.323 64.502 62.300 -0.201 0.000 3.401 191 V CB -1.775 29.871 31.823 -0.295 0.000 0.689 191 V HN 0.520 nan 8.190 nan 0.000 0.712 192 L N 0.845 121.884 121.223 -0.307 0.000 2.478 192 L HA 0.353 4.694 4.340 0.001 0.000 0.223 192 L C 1.903 178.706 176.870 -0.113 0.000 1.140 192 L CA 1.134 55.845 54.840 -0.215 0.000 0.842 192 L CB -0.337 41.575 42.059 -0.246 0.000 0.953 192 L HN 0.659 nan 8.230 nan 0.000 0.452 193 A N -0.572 122.184 122.820 -0.108 0.000 2.833 193 A HA 0.443 4.764 4.320 0.001 0.000 0.293 193 A C 1.003 178.551 177.584 -0.060 0.000 1.338 193 A CA -0.002 51.995 52.037 -0.067 0.000 0.959 193 A CB 0.006 18.970 19.000 -0.059 0.000 1.094 193 A HN 0.138 nan 8.150 nan 0.000 0.569 194 V N -1.193 118.682 119.914 -0.065 0.000 3.309 194 V HA 0.178 4.298 4.120 0.001 0.000 0.268 194 V C 0.265 176.329 176.094 -0.050 0.000 1.631 194 V CA 0.066 62.331 62.300 -0.058 0.000 1.018 194 V CB -0.159 31.621 31.823 -0.072 0.000 0.841 194 V HN 0.474 nan 8.190 nan 0.000 0.418 195 L N 1.105 122.305 121.223 -0.039 0.000 2.326 195 L HA 0.426 4.766 4.340 0.001 0.000 0.278 195 L C 1.215 178.093 176.870 0.014 0.000 1.092 195 L CA -0.061 54.776 54.840 -0.006 0.000 0.810 195 L CB 0.825 42.919 42.059 0.058 0.000 1.153 195 L HN 0.096 nan 8.230 nan 0.000 0.439 196 E N 1.805 122.015 120.200 0.017 0.000 2.479 196 E HA 0.129 4.479 4.350 0.001 0.000 0.193 196 E C -0.269 176.362 176.600 0.052 0.000 1.049 196 E CA 0.324 56.737 56.400 0.021 0.000 0.870 196 E CB 0.642 30.345 29.700 0.005 0.000 0.944 196 E HN 0.647 nan 8.360 nan 0.000 0.492 197 E N -0.105 120.158 120.200 0.105 0.000 2.429 197 E HA 0.545 4.896 4.350 0.001 0.000 0.276 197 E C -0.836 175.910 176.600 0.243 0.000 0.953 197 E CA -0.603 55.891 56.400 0.158 0.000 0.787 197 E CB 2.283 32.102 29.700 0.198 0.000 1.307 197 E HN -0.123 nan 8.360 nan 0.000 0.458 198 L N 1.698 122.990 121.223 0.116 0.000 2.388 198 L HA 0.569 4.910 4.340 0.001 0.000 0.264 198 L C -2.260 174.421 176.870 -0.316 0.000 0.998 198 L CA -1.934 52.862 54.840 -0.074 0.000 0.817 198 L CB 1.819 43.842 42.059 -0.060 0.000 1.338 198 L HN 0.410 nan 8.230 nan 0.000 0.414 199 P HA 0.172 nan 4.420 nan 0.000 0.289 199 P C 0.203 177.262 177.300 -0.402 0.000 1.299 199 P CA -0.566 62.081 63.100 -0.756 0.000 0.766 199 P CB 1.077 31.957 31.700 -1.366 0.000 1.226 200 R N -0.690 119.608 120.500 -0.336 0.000 2.091 200 R HA -0.118 4.222 4.340 0.001 0.000 0.238 200 R C 0.082 176.083 176.300 -0.498 0.000 1.136 200 R CA 1.409 57.273 56.100 -0.393 0.000 0.959 200 R CB -0.358 29.677 30.300 -0.441 0.000 0.856 200 R HN 0.470 nan 8.270 nan 0.000 0.437 201 Y N -0.753 119.408 120.300 -0.231 0.000 2.352 201 Y HA 0.392 4.942 4.550 0.001 0.000 0.339 201 Y C -0.532 175.350 175.900 -0.030 0.000 0.992 201 Y CA -0.997 57.010 58.100 -0.155 0.000 1.100 201 Y CB 2.342 40.657 38.460 -0.242 0.000 1.192 201 Y HN -0.306 nan 8.280 nan 0.000 0.458 202 V N 3.938 123.978 119.914 0.209 0.000 2.313 202 V HA 0.179 4.300 4.120 0.001 0.000 0.262 202 V C -0.613 175.639 176.094 0.264 0.000 1.011 202 V CA -0.839 61.590 62.300 0.215 0.000 0.858 202 V CB -0.776 31.124 31.823 0.129 0.000 1.104 202 V HN 0.861 nan 8.190 nan 0.000 0.456 203 H N 0.400 119.524 119.070 0.091 0.000 2.481 203 H HA 0.762 5.319 4.556 0.001 0.000 0.339 203 H C 0.074 175.427 175.328 0.040 0.000 1.131 203 H CA -1.021 55.051 56.048 0.041 0.000 1.301 203 H CB 2.187 31.902 29.762 -0.077 0.000 1.476 203 H HN 0.052 nan 8.280 nan 0.000 0.529 204 V N 0.679 120.643 119.914 0.084 0.000 3.213 204 V HA 0.022 4.143 4.120 0.001 0.000 0.260 204 V C 0.095 176.305 176.094 0.192 0.000 1.663 204 V CA 0.575 62.833 62.300 -0.070 0.000 1.026 204 V CB 0.713 32.403 31.823 -0.222 0.000 0.874 204 V HN 0.932 nan 8.190 nan 0.000 0.410 205 S N 1.763 117.640 115.700 0.296 0.000 2.549 205 S HA 0.620 5.091 4.470 0.001 0.000 0.297 205 S C -0.445 174.360 174.600 0.341 0.000 1.115 205 S CA -0.571 57.860 58.200 0.384 0.000 1.059 205 S CB 1.762 65.157 63.200 0.325 0.000 1.046 205 S HN 0.641 nan 8.310 nan 0.000 0.506 206 N N 0.534 119.454 118.700 0.367 0.000 2.879 206 N HA 0.377 5.117 4.740 0.001 0.000 0.329 206 N C 0.659 176.370 175.510 0.334 0.000 1.337 206 N CA -0.959 52.308 53.050 0.361 0.000 0.844 206 N CB 0.477 39.203 38.487 0.398 0.000 1.236 206 N HN 0.404 nan 8.380 nan 0.000 0.601 207 S N 0.192 116.070 115.700 0.298 0.000 2.377 207 S HA -0.297 4.173 4.470 0.001 0.000 0.224 207 S C 2.119 176.814 174.600 0.157 0.000 1.042 207 S CA 1.830 60.152 58.200 0.204 0.000 1.086 207 S CB -1.076 62.128 63.200 0.007 0.000 0.995 207 S HN 0.683 nan 8.310 nan 0.000 0.428 208 A N 0.947 123.895 122.820 0.214 0.000 1.869 208 A HA -0.235 4.085 4.320 0.001 0.000 0.218 208 A C 2.421 180.178 177.584 0.290 0.000 1.203 208 A CA 2.821 55.041 52.037 0.305 0.000 0.638 208 A CB -1.671 17.585 19.000 0.427 0.000 0.831 208 A HN 0.596 nan 8.150 nan 0.000 0.450 209 T N -1.237 113.481 114.554 0.274 0.000 2.821 209 T HA 0.065 4.415 4.350 0.001 0.000 0.267 209 T C 1.907 176.712 174.700 0.175 0.000 1.046 209 T CA 1.982 64.234 62.100 0.252 0.000 1.139 209 T CB -0.499 68.490 68.868 0.201 0.000 0.871 209 T HN 0.629 nan 8.240 nan 0.000 0.454 210 A N 1.196 124.105 122.820 0.149 0.000 1.902 210 A HA 0.151 4.472 4.320 0.001 0.000 0.217 210 A C 2.429 179.988 177.584 -0.042 0.000 1.181 210 A CA 1.436 53.521 52.037 0.080 0.000 0.623 210 A CB -0.830 18.237 19.000 0.112 0.000 0.818 210 A HN 0.587 nan 8.150 nan 0.000 0.443 211 L N -2.497 118.614 121.223 -0.185 0.000 2.156 211 L HA -0.110 4.231 4.340 0.001 0.000 0.208 211 L C 2.138 178.593 176.870 -0.692 0.000 1.095 211 L CA 0.729 55.231 54.840 -0.562 0.000 0.770 211 L CB -0.213 41.162 42.059 -1.140 0.000 0.914 211 L HN 0.627 nan 8.230 nan 0.000 0.439 212 W N -2.176 119.065 121.300 -0.099 0.000 2.741 212 W HA 0.189 4.852 4.660 0.004 0.000 0.317 212 W C 0.510 176.694 176.519 -0.559 0.000 1.029 212 W CA -0.184 56.974 57.345 -0.313 0.000 1.511 212 W CB -0.030 29.191 29.460 -0.398 0.000 1.025 212 W HN 0.175 nan 8.180 nan 0.000 0.554 213 H N 0.677 119.729 119.070 -0.029 0.000 2.471 213 H HA 0.155 4.712 4.556 0.001 0.000 0.234 213 H C -1.497 173.835 175.328 0.007 0.000 1.388 213 H CA -1.131 54.858 56.048 -0.098 0.000 1.198 213 H CB 0.354 29.904 29.762 -0.353 0.000 1.714 213 H HN -0.219 nan 8.280 nan 0.000 0.536 214 P HA -0.124 nan 4.420 nan 0.000 0.223 214 P C 0.356 177.705 177.300 0.082 0.000 1.151 214 P CA 1.034 64.170 63.100 0.060 0.000 0.787 214 P CB 0.638 32.347 31.700 0.014 0.000 0.788 215 D N -0.105 120.354 120.400 0.098 0.000 2.349 215 D HA 0.012 4.653 4.640 0.001 0.000 0.224 215 D C 0.803 177.184 176.300 0.136 0.000 1.029 215 D CA 0.013 54.073 54.000 0.100 0.000 0.879 215 D CB 0.028 40.880 40.800 0.087 0.000 0.906 215 D HN 0.065 nan 8.370 nan 0.000 0.528 216 V N 1.907 121.931 119.914 0.183 0.000 2.872 216 V HA 0.081 4.201 4.120 0.001 0.000 0.307 216 V C -1.975 174.225 176.094 0.176 0.000 1.072 216 V CA -1.118 61.310 62.300 0.214 0.000 1.148 216 V CB 0.943 32.937 31.823 0.285 0.000 0.954 216 V HN -0.061 nan 8.190 nan 0.000 0.490 217 P HA 0.600 nan 4.420 nan 0.000 0.272 217 P C -0.139 177.261 177.300 0.166 0.000 1.230 217 P CA 0.788 63.982 63.100 0.156 0.000 0.788 217 P CB 0.608 32.406 31.700 0.163 0.000 0.949 218 G N 1.166 110.049 108.800 0.139 0.000 2.362 218 G HA2 0.115 4.076 3.960 0.001 0.000 0.656 218 G HA3 0.115 4.076 3.960 0.001 0.000 0.656 218 G C -0.781 174.179 174.900 0.100 0.000 1.376 218 G CA -0.478 44.705 45.100 0.137 0.000 0.971 218 G HN 0.678 nan 8.290 nan 0.000 0.636 219 N N -0.765 117.991 118.700 0.093 0.000 2.365 219 N HA 0.519 5.260 4.740 0.001 0.000 0.257 219 N C 0.175 175.729 175.510 0.072 0.000 1.287 219 N CA -0.027 53.057 53.050 0.058 0.000 0.882 219 N CB 0.988 39.482 38.487 0.012 0.000 1.250 219 N HN 0.868 nan 8.380 nan 0.000 0.507 220 M N 1.105 120.760 119.600 0.093 0.000 2.415 220 M HA 0.292 4.772 4.480 0.001 0.000 0.292 220 M C -2.238 174.104 176.300 0.070 0.000 1.107 220 M CA -0.561 54.777 55.300 0.062 0.000 0.927 220 M CB 1.872 34.469 32.600 -0.005 0.000 1.808 220 M HN 0.189 nan 8.290 nan 0.000 0.509 221 I N 0.891 121.498 120.570 0.062 0.000 2.530 221 I HA 0.631 4.802 4.170 0.001 0.000 0.297 221 I C -0.847 175.349 176.117 0.131 0.000 1.011 221 I CA -0.964 60.403 61.300 0.111 0.000 1.107 221 I CB 2.053 40.111 38.000 0.098 0.000 1.285 221 I HN 0.762 nan 8.210 nan 0.000 0.436 222 R N 4.722 125.332 120.500 0.183 0.000 2.408 222 R HA 0.279 4.620 4.340 0.001 0.000 0.308 222 R C -1.130 175.347 176.300 0.296 0.000 1.210 222 R CA -0.291 55.931 56.100 0.202 0.000 1.115 222 R CB 0.039 30.446 30.300 0.178 0.000 1.127 222 R HN 0.590 nan 8.270 nan 0.000 0.523 223 Y N 1.680 122.031 120.300 0.085 0.000 2.587 223 Y HA 0.098 4.648 4.550 0.001 0.000 0.344 223 Y C 1.230 177.155 175.900 0.041 0.000 1.061 223 Y CA -0.392 57.738 58.100 0.049 0.000 1.370 223 Y CB 0.679 39.133 38.460 -0.011 0.000 1.163 223 Y HN 0.673 nan 8.280 nan 0.000 0.527 224 G N 2.536 111.310 108.800 -0.043 0.000 3.226 224 G HA2 -0.030 3.931 3.960 0.001 0.000 0.190 224 G HA3 -0.030 3.931 3.960 0.001 0.000 0.190 224 G C 1.212 175.901 174.900 -0.352 0.000 1.988 224 G CA 0.300 45.363 45.100 -0.060 0.000 0.859 224 G HN 0.579 nan 8.290 nan 0.000 0.631 225 V N -0.227 119.513 119.914 -0.289 0.000 2.453 225 V HA -0.082 4.039 4.120 0.001 0.000 0.252 225 V C 3.025 178.920 176.094 -0.332 0.000 1.068 225 V CA 2.242 64.337 62.300 -0.341 0.000 1.070 225 V CB -1.503 30.062 31.823 -0.431 0.000 0.664 225 V HN 0.559 nan 8.190 nan 0.000 0.461 226 A N 2.204 124.718 122.820 -0.510 0.000 1.940 226 A HA -0.219 4.101 4.320 0.001 0.000 0.219 226 A C 2.335 179.609 177.584 -0.517 0.000 1.176 226 A CA 2.700 54.403 52.037 -0.556 0.000 0.631 226 A CB -0.642 17.908 19.000 -0.751 0.000 0.814 226 A HN 0.806 nan 8.150 nan 0.000 0.446 227 M N -2.537 116.631 119.600 -0.719 0.000 2.358 227 M HA -0.103 4.377 4.480 0.001 0.000 0.264 227 M C 1.322 177.280 176.300 -0.570 0.000 1.064 227 M CA 1.621 56.599 55.300 -0.537 0.000 1.093 227 M CB -0.783 31.460 32.600 -0.595 0.000 1.401 227 M HN 0.342 nan 8.290 nan 0.000 0.440 228 Y N 1.496 121.565 120.300 -0.384 0.000 2.529 228 Y HA 0.380 4.930 4.550 0.001 0.000 0.290 228 Y C 1.738 177.516 175.900 -0.203 0.000 1.177 228 Y CA 0.457 58.344 58.100 -0.355 0.000 1.305 228 Y CB -0.374 37.757 38.460 -0.548 0.000 1.047 228 Y HN 0.569 nan 8.280 nan 0.000 0.522 229 G N 0.539 109.273 108.800 -0.110 0.000 2.137 229 G HA2 -0.264 3.696 3.960 0.001 0.000 0.237 229 G HA3 -0.264 3.696 3.960 0.001 0.000 0.237 229 G C -0.265 174.571 174.900 -0.106 0.000 1.002 229 G CA -0.057 44.995 45.100 -0.079 0.000 0.702 229 G HN 0.275 nan 8.290 nan 0.000 0.515 230 L N 0.033 121.140 121.223 -0.193 0.000 2.317 230 L HA 0.385 4.726 4.340 0.001 0.000 0.281 230 L C 0.699 177.474 176.870 -0.157 0.000 1.024 230 L CA -0.881 53.781 54.840 -0.298 0.000 0.810 230 L CB 1.713 43.311 42.059 -0.769 0.000 1.240 230 L HN 0.270 nan 8.230 nan 0.000 0.427 231 N N 4.882 123.606 118.700 0.040 0.000 2.416 231 N HA 0.060 4.800 4.740 0.001 0.000 0.271 231 N C -1.451 174.276 175.510 0.363 0.000 1.245 231 N CA -1.193 51.966 53.050 0.182 0.000 0.940 231 N CB 0.961 39.583 38.487 0.224 0.000 1.175 231 N HN 0.411 nan 8.380 nan 0.000 0.483 232 P HA -0.178 nan 4.420 nan 0.000 0.222 232 P C 0.667 178.245 177.300 0.464 0.000 1.142 232 P CA 1.128 64.476 63.100 0.413 0.000 0.788 232 P CB 0.146 32.031 31.700 0.309 0.000 0.767 233 S N -2.650 113.315 115.700 0.441 0.000 2.556 233 S HA 0.393 4.863 4.470 0.001 0.000 0.216 233 S C 1.513 176.198 174.600 0.142 0.000 0.970 233 S CA 0.512 58.861 58.200 0.248 0.000 0.912 233 S CB -0.519 62.726 63.200 0.074 0.000 0.790 233 S HN 0.339 nan 8.310 nan 0.000 0.504 234 G N 2.663 111.573 108.800 0.183 0.000 4.269 234 G HA2 -0.339 3.621 3.960 0.001 0.000 0.290 234 G HA3 -0.339 3.621 3.960 0.001 0.000 0.290 234 G C 0.357 175.324 174.900 0.113 0.000 1.570 234 G CA 0.282 45.430 45.100 0.079 0.000 1.072 234 G HN 0.588 nan 8.290 nan 0.000 0.681 235 N N -0.160 118.577 118.700 0.061 0.000 2.286 235 N HA 0.237 4.978 4.740 0.001 0.000 0.245 235 N C 1.175 176.691 175.510 0.010 0.000 1.363 235 N CA 0.114 53.196 53.050 0.053 0.000 0.822 235 N CB 0.419 38.934 38.487 0.047 0.000 1.345 235 N HN 0.348 nan 8.380 nan 0.000 0.494 236 K N -0.139 120.248 120.400 -0.023 0.000 2.166 236 K HA 0.271 4.591 4.320 0.001 0.000 0.201 236 K C 0.077 176.583 176.600 -0.155 0.000 1.052 236 K CA 0.815 57.049 56.287 -0.088 0.000 0.969 236 K CB 0.697 33.127 32.500 -0.118 0.000 0.761 236 K HN 0.078 nan 8.250 nan 0.000 0.459 237 L N -0.268 120.838 121.223 -0.194 0.000 2.371 237 L HA 0.526 4.866 4.340 0.001 0.000 0.262 237 L C -1.021 175.891 176.870 0.070 0.000 1.006 237 L CA -1.401 53.275 54.840 -0.273 0.000 0.818 237 L CB 2.001 43.467 42.059 -0.989 0.000 1.354 237 L HN -0.089 nan 8.230 nan 0.000 0.415 238 A N 2.257 125.167 122.820 0.149 0.000 2.328 238 A HA 0.650 4.971 4.320 0.001 0.000 0.284 238 A C -2.422 175.420 177.584 0.430 0.000 1.160 238 A CA -1.277 50.901 52.037 0.234 0.000 0.818 238 A CB -0.166 18.916 19.000 0.136 0.000 1.087 238 A HN 0.379 nan 8.150 nan 0.000 0.504 239 P HA 0.013 nan 4.420 nan 0.000 0.266 239 P C 0.994 178.250 177.300 -0.074 0.000 1.193 239 P CA 0.194 63.285 63.100 -0.015 0.000 0.770 239 P CB 0.764 32.362 31.700 -0.170 0.000 0.836 240 S N 1.977 117.515 115.700 -0.270 0.000 2.500 240 S HA -0.063 4.407 4.470 0.001 0.000 0.239 240 S C 0.175 174.813 174.600 0.062 0.000 0.989 240 S CA 0.793 58.935 58.200 -0.097 0.000 0.951 240 S CB -0.735 62.363 63.200 -0.170 0.000 0.759 240 S HN 0.504 nan 8.310 nan 0.000 0.523 241 Y N -2.656 117.612 120.300 -0.053 0.000 2.624 241 Y HA 0.690 5.241 4.550 0.002 0.000 0.334 241 Y C -0.682 175.212 175.900 -0.011 0.000 1.155 241 Y CA -1.635 56.449 58.100 -0.027 0.000 1.046 241 Y CB 0.597 39.034 38.460 -0.039 0.000 1.316 241 Y HN -0.109 nan 8.280 nan 0.000 0.457 242 A N 3.581 126.518 122.820 0.195 0.000 2.505 242 A HA 0.451 4.772 4.320 0.001 0.000 0.271 242 A C -0.571 177.070 177.584 0.096 0.000 1.112 242 A CA -0.177 51.917 52.037 0.094 0.000 0.781 242 A CB -0.915 18.147 19.000 0.103 0.000 1.059 242 A HN 0.676 nan 8.150 nan 0.000 0.508 243 L N 2.925 124.108 121.223 -0.066 0.000 2.312 243 L HA 0.386 4.727 4.340 0.001 0.000 0.281 243 L C 0.727 177.601 176.870 0.006 0.000 1.070 243 L CA -0.332 54.470 54.840 -0.062 0.000 0.805 243 L CB 1.177 43.131 42.059 -0.175 0.000 1.174 243 L HN 0.683 nan 8.230 nan 0.000 0.434 244 K N 4.658 125.078 120.400 0.033 0.000 2.293 244 K HA 0.418 4.739 4.320 0.001 0.000 0.267 244 K C -2.545 174.072 176.600 0.028 0.000 1.010 244 K CA -1.776 54.532 56.287 0.035 0.000 0.875 244 K CB 1.604 34.131 32.500 0.045 0.000 1.106 244 K HN 0.169 nan 8.250 nan 0.000 0.450 245 P HA -0.012 nan 4.420 nan 0.000 0.268 245 P C -0.652 176.699 177.300 0.084 0.000 1.204 245 P CA 0.193 63.325 63.100 0.054 0.000 0.768 245 P CB 1.148 32.885 31.700 0.061 0.000 0.842 246 A N 3.648 126.546 122.820 0.129 0.000 2.390 246 A HA 0.152 4.472 4.320 0.001 0.000 0.232 246 A C 0.257 177.978 177.584 0.228 0.000 1.233 246 A CA 0.354 52.490 52.037 0.165 0.000 0.907 246 A CB -0.154 18.941 19.000 0.158 0.000 0.967 246 A HN 0.474 nan 8.150 nan 0.000 0.512 247 L N 0.613 121.971 121.223 0.224 0.000 2.325 247 L HA 0.691 5.032 4.340 0.001 0.000 0.278 247 L C -0.680 176.252 176.870 0.104 0.000 1.023 247 L CA -0.399 54.535 54.840 0.156 0.000 0.811 247 L CB 1.204 43.327 42.059 0.107 0.000 1.249 247 L HN 0.308 nan 8.230 nan 0.000 0.431 248 R N 4.034 124.575 120.500 0.068 0.000 2.651 248 R HA 0.673 5.013 4.340 0.001 0.000 0.278 248 R C -1.728 174.578 176.300 0.010 0.000 1.010 248 R CA -0.900 55.238 56.100 0.064 0.000 0.896 248 R CB 2.593 32.941 30.300 0.080 0.000 1.211 248 R HN 0.506 nan 8.270 nan 0.000 0.456 249 L N 0.709 121.909 121.223 -0.039 0.000 2.385 249 L HA 0.653 4.994 4.340 0.001 0.000 0.273 249 L C -1.152 175.637 176.870 -0.136 0.000 0.990 249 L CA 0.251 54.980 54.840 -0.185 0.000 0.821 249 L CB 2.444 44.289 42.059 -0.356 0.000 1.279 249 L HN 0.614 nan 8.230 nan 0.000 0.412 250 T N 2.431 116.904 114.554 -0.136 0.000 2.865 250 T HA 0.854 5.204 4.350 0.001 0.000 0.294 250 T C -1.197 173.408 174.700 -0.158 0.000 1.119 250 T CA -0.415 61.628 62.100 -0.094 0.000 1.007 250 T CB 1.855 70.765 68.868 0.069 0.000 1.225 250 T HN 0.775 nan 8.240 nan 0.000 0.515 251 S N -0.184 115.438 115.700 -0.131 0.000 2.714 251 S HA 0.624 5.094 4.470 0.001 0.000 0.280 251 S C -2.195 172.351 174.600 -0.089 0.000 1.200 251 S CA -0.683 57.437 58.200 -0.133 0.000 0.900 251 S CB 1.113 64.195 63.200 -0.197 0.000 1.235 251 S HN 0.938 nan 8.310 nan 0.000 0.512 252 E N 0.569 120.723 120.200 -0.076 0.000 2.412 252 E HA 0.504 4.855 4.350 0.001 0.000 0.279 252 E C -1.414 175.164 176.600 -0.038 0.000 0.984 252 E CA -1.005 55.364 56.400 -0.051 0.000 0.788 252 E CB 0.712 30.391 29.700 -0.035 0.000 1.277 252 E HN 0.526 nan 8.360 nan 0.000 0.455 253 L N 2.530 123.738 121.223 -0.024 0.000 2.462 253 L HA 0.200 4.541 4.340 0.001 0.000 0.272 253 L C 0.964 177.839 176.870 0.010 0.000 1.166 253 L CA 0.041 54.879 54.840 -0.003 0.000 0.880 253 L CB 0.134 42.191 42.059 -0.004 0.000 1.142 253 L HN 0.651 nan 8.230 nan 0.000 0.473 254 I N -0.596 119.996 120.570 0.037 0.000 4.147 254 I HA 0.316 4.487 4.170 0.001 0.000 0.329 254 I C -0.077 176.117 176.117 0.128 0.000 1.424 254 I CA -0.035 61.297 61.300 0.054 0.000 1.127 254 I CB 0.421 38.445 38.000 0.040 0.000 1.128 254 I HN 0.594 nan 8.210 nan 0.000 0.417 255 H N 0.977 120.050 119.070 0.006 0.000 3.159 255 H HA 0.457 5.014 4.556 0.001 0.000 0.313 255 H C -2.268 173.084 175.328 0.039 0.000 1.071 255 H CA -0.237 55.823 56.048 0.021 0.000 1.451 255 H CB 2.137 31.908 29.762 0.015 0.000 2.075 255 H HN -0.025 nan 8.280 nan 0.000 0.443 256 V N 5.556 125.433 119.914 -0.062 0.000 2.735 256 V HA 0.576 4.696 4.120 0.001 0.000 0.310 256 V C -0.418 175.736 176.094 0.100 0.000 1.061 256 V CA -0.736 61.618 62.300 0.089 0.000 0.913 256 V CB 2.097 33.950 31.823 0.050 0.000 1.005 256 V HN 0.808 nan 8.190 nan 0.000 0.428 257 K N 2.376 122.953 120.400 0.294 0.000 2.607 257 K HA 0.674 4.994 4.320 0.001 0.000 0.287 257 K C -1.317 175.347 176.600 0.108 0.000 0.996 257 K CA -1.083 55.347 56.287 0.239 0.000 0.876 257 K CB 2.407 35.027 32.500 0.200 0.000 1.496 257 K HN 0.475 nan 8.250 nan 0.000 0.415 258 R N 2.107 122.431 120.500 -0.295 0.000 2.387 258 R HA 0.458 4.799 4.340 0.001 0.000 0.314 258 R C -1.169 174.922 176.300 -0.347 0.000 0.958 258 R CA -0.675 54.989 56.100 -0.726 0.000 0.846 258 R CB 0.916 30.329 30.300 -1.478 0.000 1.147 258 R HN 0.708 nan 8.270 nan 0.000 0.447 259 L N 2.894 123.968 121.223 -0.249 0.000 2.331 259 L HA 0.546 4.887 4.340 0.001 0.000 0.275 259 L C 0.379 177.170 176.870 -0.131 0.000 1.022 259 L CA -0.861 53.902 54.840 -0.130 0.000 0.812 259 L CB 1.865 43.896 42.059 -0.046 0.000 1.257 259 L HN 0.740 nan 8.230 nan 0.000 0.435 260 A N 1.956 124.721 122.820 -0.092 0.000 2.346 260 A HA 0.620 4.941 4.320 0.001 0.000 0.252 260 A C 0.285 177.835 177.584 -0.056 0.000 1.089 260 A CA -0.077 51.914 52.037 -0.077 0.000 0.797 260 A CB 0.411 19.376 19.000 -0.059 0.000 1.047 260 A HN 0.798 nan 8.150 nan 0.000 0.494 261 A N -0.143 122.647 122.820 -0.051 0.000 2.498 261 A HA 0.480 4.801 4.320 0.001 0.000 0.239 261 A C 1.445 179.004 177.584 -0.042 0.000 1.068 261 A CA 0.653 52.665 52.037 -0.042 0.000 0.766 261 A CB -0.864 18.114 19.000 -0.037 0.000 1.003 261 A HN 2.774 nan 8.150 nan 0.000 0.497 262 G N 0.743 109.512 108.800 -0.051 0.000 2.272 262 G HA2 -0.128 3.833 3.960 0.001 0.000 0.280 262 G HA3 -0.128 3.833 3.960 0.001 0.000 0.280 262 G C -0.189 174.684 174.900 -0.045 0.000 1.067 262 G CA 0.659 45.725 45.100 -0.057 0.000 0.902 262 G HN 1.074 nan 8.290 nan 0.000 0.500 263 E N -0.092 120.087 120.200 -0.035 0.000 2.171 263 E HA 0.617 4.967 4.350 0.001 0.000 0.271 263 E C 0.831 177.434 176.600 0.005 0.000 0.916 263 E CA 0.325 56.717 56.400 -0.014 0.000 0.774 263 E CB 0.989 30.685 29.700 -0.006 0.000 1.128 263 E HN 0.589 nan 8.360 nan 0.000 0.403 264 G N 3.629 112.433 108.800 0.007 0.000 2.444 264 G HA2 0.514 4.475 3.960 0.001 0.000 0.268 264 G HA3 0.514 4.475 3.960 0.001 0.000 0.268 264 G C -0.414 174.527 174.900 0.068 0.000 1.203 264 G CA -0.351 44.767 45.100 0.031 0.000 0.835 264 G HN 0.541 nan 8.290 nan 0.000 0.543 265 I N 0.998 121.647 120.570 0.131 0.000 2.545 265 I HA 0.570 4.741 4.170 0.001 0.000 0.292 265 I C 0.668 176.825 176.117 0.066 0.000 1.040 265 I CA -0.342 61.020 61.300 0.104 0.000 1.068 265 I CB 1.823 39.918 38.000 0.158 0.000 1.251 265 I HN 1.009 nan 8.210 nan 0.000 0.424 266 G N 3.790 112.575 108.800 -0.025 0.000 2.856 266 G HA2 -0.264 3.697 3.960 0.001 0.000 0.674 266 G HA3 -0.264 3.697 3.960 0.001 0.000 0.674 266 G C -0.648 174.233 174.900 -0.032 0.000 1.519 266 G CA -0.763 44.296 45.100 -0.068 0.000 0.940 266 G HN 0.493 nan 8.290 nan 0.000 0.564 267 Y N 0.633 120.961 120.300 0.046 0.000 2.986 267 Y HA 0.187 4.737 4.550 0.000 0.000 0.342 267 Y C 2.230 178.151 175.900 0.036 0.000 1.275 267 Y CA 2.227 60.351 58.100 0.040 0.000 1.527 267 Y CB 0.142 38.630 38.460 0.047 0.000 1.296 267 Y HN 2.166 nan 8.280 nan 0.000 0.628 268 G N 1.143 110.077 108.800 0.223 0.000 2.205 268 G HA2 -0.447 3.513 3.960 0.001 0.000 0.269 268 G HA3 -0.447 3.513 3.960 0.001 0.000 0.269 268 G C 0.572 175.524 174.900 0.086 0.000 0.977 268 G CA 0.742 45.916 45.100 0.123 0.000 0.652 268 G HN 0.951 nan 8.290 nan 0.000 0.539 269 E N -0.593 119.658 120.200 0.085 0.000 2.360 269 E HA -0.309 4.042 4.350 0.001 0.000 0.238 269 E C 1.423 178.062 176.600 0.066 0.000 1.186 269 E CA 1.580 58.017 56.400 0.062 0.000 0.719 269 E CB -1.499 28.222 29.700 0.036 0.000 1.236 269 E HN 1.249 nan 8.360 nan 0.000 0.386 270 T N -1.859 112.751 114.554 0.094 0.000 3.035 270 T HA -0.110 4.241 4.350 0.001 0.000 0.268 270 T C 0.436 175.212 174.700 0.126 0.000 1.109 270 T CA 1.075 63.231 62.100 0.093 0.000 1.119 270 T CB -0.075 68.851 68.868 0.097 0.000 0.900 270 T HN 0.379 nan 8.240 nan 0.000 0.503 271 Y N 1.922 122.233 120.300 0.019 0.000 2.376 271 Y HA 0.539 5.089 4.550 -0.000 0.000 0.340 271 Y C -1.031 174.874 175.900 0.009 0.000 0.965 271 Y CA -1.695 56.415 58.100 0.017 0.000 1.078 271 Y CB 2.012 40.486 38.460 0.022 0.000 1.193 271 Y HN 0.153 nan 8.280 nan 0.000 0.452 272 V N 2.553 122.007 119.914 -0.766 0.000 2.531 272 V HA 0.491 4.612 4.120 0.001 0.000 0.301 272 V C -0.156 175.539 176.094 -0.665 0.000 1.034 272 V CA -0.607 61.397 62.300 -0.493 0.000 0.865 272 V CB 0.881 32.547 31.823 -0.261 0.000 0.995 272 V HN 0.902 nan 8.190 nan 0.000 0.424 273 T N 0.037 114.428 114.554 -0.271 0.000 2.871 273 T HA 0.163 4.514 4.350 0.001 0.000 0.296 273 T C 0.494 175.122 174.700 -0.120 0.000 0.998 273 T CA 0.278 62.319 62.100 -0.099 0.000 1.162 273 T CB 0.805 69.685 68.868 0.021 0.000 0.947 273 T HN 0.867 nan 8.240 nan 0.000 0.536 274 E N 1.826 121.975 120.200 -0.086 0.000 2.489 274 E HA 0.483 4.834 4.350 0.001 0.000 0.193 274 E C 0.408 176.993 176.600 -0.026 0.000 1.057 274 E CA 0.532 56.895 56.400 -0.061 0.000 0.866 274 E CB 0.050 29.725 29.700 -0.041 0.000 0.916 274 E HN 1.002 nan 8.360 nan 0.000 0.500 275 A N -0.431 122.380 122.820 -0.015 0.000 2.479 275 A HA 0.153 4.474 4.320 0.001 0.000 0.297 275 A C -1.259 176.313 177.584 -0.020 0.000 0.967 275 A CA -0.923 51.106 52.037 -0.015 0.000 0.606 275 A CB 0.295 19.294 19.000 -0.002 0.000 1.382 275 A HN 0.049 nan 8.150 nan 0.000 0.457 276 E N 0.973 121.146 120.200 -0.044 0.000 2.529 276 E HA 0.303 4.653 4.350 0.001 0.000 0.259 276 E C 0.046 176.587 176.600 -0.098 0.000 0.966 276 E CA 1.136 57.480 56.400 -0.094 0.000 0.937 276 E CB 0.219 29.848 29.700 -0.119 0.000 0.923 276 E HN 0.556 nan 8.360 nan 0.000 0.468 277 E N 2.205 122.315 120.200 -0.150 0.000 2.430 277 E HA 0.298 4.648 4.350 0.001 0.000 0.279 277 E C -1.380 175.099 176.600 -0.201 0.000 1.003 277 E CA -1.011 55.328 56.400 -0.101 0.000 0.801 277 E CB 0.581 30.308 29.700 0.046 0.000 1.313 277 E HN 0.277 nan 8.360 nan 0.000 0.459 278 W N 1.666 122.985 121.300 0.032 0.000 2.332 278 W HA 0.391 5.051 4.660 0.000 0.000 0.306 278 W C -0.322 176.212 176.519 0.026 0.000 1.149 278 W CA -0.527 56.833 57.345 0.026 0.000 1.271 278 W CB 0.727 30.195 29.460 0.014 0.000 1.243 278 W HN 0.301 nan 8.180 nan 0.000 0.459 279 I N 3.109 123.805 120.570 0.210 0.000 2.498 279 I HA 0.614 4.784 4.170 0.001 0.000 0.301 279 I C 0.775 176.992 176.117 0.166 0.000 0.984 279 I CA -0.717 60.666 61.300 0.139 0.000 1.204 279 I CB 0.945 38.995 38.000 0.083 0.000 1.362 279 I HN 0.516 nan 8.210 nan 0.000 0.471 280 G N 2.766 111.632 108.800 0.109 0.000 2.481 280 G HA2 0.636 4.596 3.960 0.001 0.000 0.315 280 G HA3 0.636 4.596 3.960 0.001 0.000 0.315 280 G C -1.182 173.762 174.900 0.074 0.000 1.231 280 G CA -0.293 44.870 45.100 0.105 0.000 0.968 280 G HN 0.481 nan 8.290 nan 0.000 0.482 281 T N 0.819 115.422 114.554 0.082 0.000 2.791 281 T HA 0.484 4.834 4.350 0.001 0.000 0.288 281 T C -0.379 174.331 174.700 0.017 0.000 0.999 281 T CA -0.277 61.844 62.100 0.035 0.000 0.952 281 T CB 1.509 70.385 68.868 0.014 0.000 0.938 281 T HN 0.340 nan 8.240 nan 0.000 0.444 282 V N 6.443 126.351 119.914 -0.010 0.000 2.384 282 V HA 0.369 4.490 4.120 0.001 0.000 0.287 282 V C -1.960 174.096 176.094 -0.063 0.000 1.020 282 V CA -2.309 59.964 62.300 -0.046 0.000 0.850 282 V CB 1.597 33.374 31.823 -0.076 0.000 0.987 282 V HN 0.666 nan 8.190 nan 0.000 0.436 283 P HA 0.255 nan 4.420 nan 0.000 0.244 283 P C -0.528 176.704 177.300 -0.112 0.000 1.723 283 P CA 0.581 63.636 63.100 -0.075 0.000 1.110 283 P CB 0.341 32.004 31.700 -0.061 0.000 1.972 284 I N 0.620 121.125 120.570 -0.108 0.000 2.744 284 I HA 0.527 4.698 4.170 0.001 0.000 0.285 284 I C -1.099 175.004 176.117 -0.024 0.000 1.530 284 I CA -0.461 60.765 61.300 -0.123 0.000 1.064 284 I CB 1.679 39.514 38.000 -0.275 0.000 1.429 284 I HN 0.261 nan 8.210 nan 0.000 0.425 285 G N 4.310 113.123 108.800 0.022 0.000 3.135 285 G HA2 0.296 4.256 3.960 0.001 0.000 0.278 285 G HA3 0.296 4.256 3.960 0.001 0.000 0.278 285 G C -0.270 174.728 174.900 0.163 0.000 1.302 285 G CA 0.044 45.193 45.100 0.081 0.000 0.880 285 G HN 0.723 nan 8.290 nan 0.000 0.574 286 Y N -1.129 119.275 120.300 0.173 0.000 2.421 286 Y HA 0.327 4.878 4.550 0.001 0.000 0.292 286 Y C 2.414 178.381 175.900 0.112 0.000 1.136 286 Y CA 0.967 59.151 58.100 0.139 0.000 1.255 286 Y CB -0.715 37.791 38.460 0.077 0.000 0.991 286 Y HN 0.309 nan 8.280 nan 0.000 0.552 287 A N 0.383 123.188 122.820 -0.025 0.000 2.216 287 A HA -0.079 4.242 4.320 0.001 0.000 0.214 287 A C 1.326 178.954 177.584 0.072 0.000 1.160 287 A CA 1.398 53.458 52.037 0.038 0.000 0.725 287 A CB -0.511 18.437 19.000 -0.087 0.000 0.784 287 A HN 0.520 nan 8.150 nan 0.000 0.472 288 D N -1.966 118.498 120.400 0.107 0.000 2.407 288 D HA 0.268 4.908 4.640 0.001 0.000 0.208 288 D C 1.361 177.819 176.300 0.263 0.000 1.083 288 D CA 1.061 55.133 54.000 0.120 0.000 0.844 288 D CB 0.688 41.519 40.800 0.051 0.000 0.967 288 D HN 0.527 nan 8.370 nan 0.000 0.506 289 G N 0.614 109.592 108.800 0.297 0.000 2.218 289 G HA2 -0.218 3.743 3.960 0.001 0.000 0.216 289 G HA3 -0.218 3.743 3.960 0.001 0.000 0.216 289 G C 0.039 175.181 174.900 0.403 0.000 0.994 289 G CA -0.316 44.979 45.100 0.324 0.000 0.637 289 G HN 0.327 nan 8.290 nan 0.000 0.505 290 W N 4.442 125.874 121.300 0.220 0.000 2.110 290 W HA 0.496 5.158 4.660 0.003 0.000 0.450 290 W C 0.547 177.169 176.519 0.173 0.000 0.893 290 W CA -0.443 57.013 57.345 0.184 0.000 1.688 290 W CB -0.436 29.097 29.460 0.123 0.000 1.779 290 W HN 0.091 nan 8.180 nan 0.000 0.300 291 L N 4.714 125.945 121.223 0.014 0.000 2.529 291 L HA -0.094 4.247 4.340 0.001 0.000 0.287 291 L C 1.876 178.715 176.870 -0.051 0.000 1.241 291 L CA 0.355 55.196 54.840 0.002 0.000 0.857 291 L CB 0.212 42.239 42.059 -0.054 0.000 1.113 291 L HN 0.405 nan 8.230 nan 0.000 0.504 292 R N 0.625 121.109 120.500 -0.026 0.000 2.117 292 R HA -0.193 4.148 4.340 0.001 0.000 0.243 292 R C 1.455 177.644 176.300 -0.185 0.000 1.143 292 R CA 1.563 57.610 56.100 -0.088 0.000 0.968 292 R CB -0.363 29.806 30.300 -0.217 0.000 0.863 292 R HN 0.576 nan 8.270 nan 0.000 0.444 293 H N -0.081 118.920 119.070 -0.116 0.000 2.562 293 H HA 0.058 4.614 4.556 0.000 0.000 0.274 293 H C 1.026 176.260 175.328 -0.156 0.000 1.038 293 H CA 0.389 56.369 56.048 -0.114 0.000 1.161 293 H CB 0.017 29.708 29.762 -0.118 0.000 1.318 293 H HN 0.094 nan 8.280 nan 0.000 0.617 294 L N -0.041 121.083 121.223 -0.165 0.000 2.611 294 L HA -0.002 4.339 4.340 0.001 0.000 0.229 294 L C 1.691 178.540 176.870 -0.036 0.000 1.137 294 L CA 0.099 54.781 54.840 -0.263 0.000 0.901 294 L CB -0.018 41.604 42.059 -0.728 0.000 1.098 294 L HN 0.394 nan 8.230 nan 0.000 0.456 295 Q N 0.652 120.442 119.800 -0.015 0.000 1.991 295 Q HA -0.257 4.084 4.340 0.001 0.000 0.213 295 Q C 2.094 178.149 176.000 0.092 0.000 1.022 295 Q CA 2.076 57.903 55.803 0.039 0.000 0.877 295 Q CB -0.500 28.249 28.738 0.017 0.000 0.970 295 Q HN 0.631 nan 8.270 nan 0.000 0.414 296 G N -0.420 108.444 108.800 0.107 0.000 2.586 296 G HA2 -0.160 3.801 3.960 0.001 0.000 0.215 296 G HA3 -0.160 3.801 3.960 0.001 0.000 0.215 296 G C 0.241 175.239 174.900 0.164 0.000 1.128 296 G CA -0.272 44.901 45.100 0.121 0.000 0.774 296 G HN 0.095 nan 8.290 nan 0.000 0.543 297 F N 2.417 122.382 119.950 0.025 0.000 2.444 297 F HA 0.427 4.953 4.527 -0.001 0.000 0.331 297 F C 0.913 176.766 175.800 0.089 0.000 1.167 297 F CA -0.310 57.717 58.000 0.045 0.000 1.262 297 F CB 1.095 40.100 39.000 0.008 0.000 1.196 297 F HN -0.020 nan 8.300 nan 0.000 0.583 298 T N 3.183 117.454 114.554 -0.472 0.000 2.824 298 T HA 0.645 4.995 4.350 0.001 0.000 0.282 298 T C -0.437 174.144 174.700 -0.197 0.000 0.993 298 T CA -0.649 61.315 62.100 -0.228 0.000 0.967 298 T CB 0.836 69.585 68.868 -0.198 0.000 0.960 298 T HN 0.644 nan 8.240 nan 0.000 0.441 299 V N 1.524 121.448 119.914 0.017 0.000 3.336 299 V HA 0.757 4.877 4.120 0.001 0.000 0.314 299 V C -0.441 175.654 176.094 0.003 0.000 1.088 299 V CA -1.345 60.994 62.300 0.065 0.000 1.033 299 V CB 0.799 32.681 31.823 0.099 0.000 1.181 299 V HN 0.931 nan 8.190 nan 0.000 0.449 300 L N 2.024 123.250 121.223 0.005 0.000 2.325 300 L HA 0.748 5.089 4.340 0.001 0.000 0.281 300 L C -0.718 176.140 176.870 -0.019 0.000 1.004 300 L CA -0.671 54.162 54.840 -0.011 0.000 0.823 300 L CB 1.643 43.698 42.059 -0.008 0.000 1.236 300 L HN 0.666 nan 8.230 nan 0.000 0.415 301 V N 4.184 124.085 119.914 -0.022 0.000 2.482 301 V HA 0.466 4.587 4.120 0.001 0.000 0.295 301 V C -0.111 175.965 176.094 -0.030 0.000 1.026 301 V CA -0.225 62.058 62.300 -0.028 0.000 0.856 301 V CB 1.456 33.262 31.823 -0.028 0.000 1.001 301 V HN 0.936 nan 8.190 nan 0.000 0.424 302 N N 4.559 123.239 118.700 -0.033 0.000 2.747 302 N HA -0.168 4.572 4.740 0.001 0.000 0.249 302 N C 0.957 176.451 175.510 -0.027 0.000 1.107 302 N CA 1.684 54.714 53.050 -0.033 0.000 0.707 302 N CB -1.301 37.163 38.487 -0.039 0.000 1.054 302 N HN 2.128 nan 8.380 nan 0.000 0.555 303 G N -0.659 108.127 108.800 -0.024 0.000 2.221 303 G HA2 -0.335 3.625 3.960 0.001 0.000 0.265 303 G HA3 -0.335 3.625 3.960 0.001 0.000 0.265 303 G C -0.186 174.703 174.900 -0.018 0.000 1.041 303 G CA 0.999 46.088 45.100 -0.019 0.000 0.807 303 G HN 0.570 nan 8.290 nan 0.000 0.502 304 K N -0.161 120.227 120.400 -0.020 0.000 2.468 304 K HA 0.476 4.796 4.320 0.001 0.000 0.252 304 K C 0.219 176.806 176.600 -0.021 0.000 0.932 304 K CA -1.203 55.072 56.287 -0.019 0.000 0.794 304 K CB 1.661 34.151 32.500 -0.017 0.000 1.241 304 K HN 0.120 nan 8.250 nan 0.000 0.428 305 R N 0.903 121.388 120.500 -0.026 0.000 2.543 305 R HA 0.234 4.574 4.340 0.001 0.000 0.277 305 R C -0.443 175.842 176.300 -0.024 0.000 1.074 305 R CA -0.304 55.773 56.100 -0.040 0.000 1.076 305 R CB 0.059 30.325 30.300 -0.057 0.000 0.993 305 R HN 0.615 nan 8.270 nan 0.000 0.459 306 C N 1.722 121.009 119.300 -0.022 0.000 2.432 306 C HA 0.210 4.670 4.460 0.001 0.000 0.334 306 C C 0.391 175.381 174.990 0.001 0.000 1.155 306 C CA -0.984 58.033 59.018 -0.002 0.000 1.335 306 C CB 1.045 28.791 27.740 0.009 0.000 1.964 306 C HN 0.828 nan 8.230 nan 0.000 0.444 307 E N 3.031 123.230 120.200 -0.003 0.000 2.366 307 E HA 0.251 4.602 4.350 0.001 0.000 0.266 307 E C -0.553 176.050 176.600 0.005 0.000 1.015 307 E CA -0.169 56.232 56.400 0.001 0.000 0.906 307 E CB 0.537 30.237 29.700 -0.001 0.000 0.979 307 E HN 0.660 nan 8.360 nan 0.000 0.443 308 I N 6.307 126.910 120.570 0.056 0.000 2.494 308 I HA -0.009 4.161 4.170 0.001 0.000 0.289 308 I C 0.139 176.238 176.117 -0.031 0.000 1.106 308 I CA -0.212 61.130 61.300 0.071 0.000 1.369 308 I CB 0.227 38.347 38.000 0.201 0.000 1.410 308 I HN 0.395 nan 8.210 nan 0.000 0.523 309 V N 4.037 123.855 119.914 -0.160 0.000 2.732 309 V HA 1.009 5.130 4.120 0.001 0.000 0.310 309 V C 0.466 176.407 176.094 -0.255 0.000 1.053 309 V CA -0.027 62.032 62.300 -0.400 0.000 0.957 309 V CB 1.067 32.259 31.823 -1.052 0.000 1.018 309 V HN 1.009 nan 8.190 nan 0.000 0.452 310 G N 2.399 111.115 108.800 -0.140 0.000 2.860 310 G HA2 -0.122 3.838 3.960 0.001 0.000 0.553 310 G HA3 -0.122 3.838 3.960 0.001 0.000 0.553 310 G C -0.395 174.542 174.900 0.061 0.000 1.439 310 G CA 0.011 45.141 45.100 0.049 0.000 0.879 310 G HN 1.274 nan 8.290 nan 0.000 0.545 311 R N -1.492 119.066 120.500 0.098 0.000 2.694 311 R HA 0.475 4.816 4.340 0.001 0.000 0.268 311 R C 0.593 176.980 176.300 0.146 0.000 1.061 311 R CA -0.203 55.972 56.100 0.126 0.000 1.133 311 R CB 0.637 31.057 30.300 0.200 0.000 1.020 311 R HN 0.672 nan 8.270 nan 0.000 0.475 312 V N 3.934 123.956 119.914 0.181 0.000 2.432 312 V HA 0.175 4.295 4.120 0.001 0.000 0.275 312 V C 0.219 176.502 176.094 0.316 0.000 1.043 312 V CA -0.565 61.873 62.300 0.232 0.000 0.925 312 V CB 0.989 32.962 31.823 0.251 0.000 0.985 312 V HN 0.815 nan 8.190 nan 0.000 0.466 313 C N 4.689 124.113 119.300 0.207 0.000 2.411 313 C HA 0.222 4.683 4.460 0.001 0.000 0.358 313 C C 2.095 176.943 174.990 -0.238 0.000 1.349 313 C CA -0.393 58.729 59.018 0.172 0.000 2.326 313 C CB 0.791 28.600 27.740 0.115 0.000 2.166 313 C HN 1.020 nan 8.230 nan 0.000 0.609 314 M N 0.947 120.241 119.600 -0.509 0.000 2.108 314 M HA -0.145 4.335 4.480 0.001 0.000 0.261 314 M C 0.864 176.872 176.300 -0.487 0.000 1.066 314 M CA 2.005 56.672 55.300 -1.055 0.000 1.107 314 M CB -0.175 32.117 32.600 -0.514 0.000 1.356 314 M HN 0.686 nan 8.290 nan 0.000 0.406 315 D N -0.168 120.098 120.400 -0.223 0.000 2.433 315 D HA 0.106 4.746 4.640 0.001 0.000 0.211 315 D C 0.114 176.368 176.300 -0.076 0.000 1.114 315 D CA 0.221 54.145 54.000 -0.126 0.000 0.837 315 D CB 0.549 41.297 40.800 -0.086 0.000 0.984 315 D HN 0.602 nan 8.370 nan 0.000 0.505 316 Q N -0.297 119.473 119.800 -0.050 0.000 2.782 316 Q HA 0.508 4.849 4.340 0.001 0.000 0.308 316 Q C -1.104 174.918 176.000 0.035 0.000 0.883 316 Q CA -0.945 54.847 55.803 -0.018 0.000 0.755 316 Q CB 1.927 30.644 28.738 -0.035 0.000 1.454 316 Q HN 0.149 nan 8.270 nan 0.000 0.452 317 C N -1.261 118.066 119.300 0.045 0.000 3.291 317 C HA 0.909 5.370 4.460 0.001 0.000 0.316 317 C C -1.044 173.972 174.990 0.042 0.000 1.391 317 C CA -0.834 58.233 59.018 0.083 0.000 1.394 317 C CB 0.956 28.811 27.740 0.191 0.000 1.744 317 C HN 0.872 nan 8.230 nan 0.000 0.461 318 M N 2.333 121.952 119.600 0.032 0.000 2.436 318 M HA 0.764 5.244 4.480 0.001 0.000 0.331 318 M C -0.265 176.033 176.300 -0.004 0.000 1.135 318 M CA -0.739 54.561 55.300 0.001 0.000 0.987 318 M CB 1.443 34.024 32.600 -0.032 0.000 1.687 318 M HN 0.810 nan 8.290 nan 0.000 0.445 319 I N -1.199 119.373 120.570 0.003 0.000 2.689 319 I HA 0.682 4.853 4.170 0.001 0.000 0.299 319 I C -0.640 175.476 176.117 -0.001 0.000 1.059 319 I CA -1.034 60.267 61.300 0.001 0.000 1.055 319 I CB 2.079 40.098 38.000 0.031 0.000 1.243 319 I HN 0.618 nan 8.210 nan 0.000 0.425 320 R N 5.112 125.601 120.500 -0.018 0.000 2.265 320 R HA 0.605 4.945 4.340 0.001 0.000 0.314 320 R C -1.347 174.988 176.300 0.057 0.000 1.053 320 R CA -0.522 55.591 56.100 0.021 0.000 0.931 320 R CB 0.926 31.229 30.300 0.005 0.000 1.024 320 R HN 0.744 nan 8.270 nan 0.000 0.457 321 L N 3.152 124.439 121.223 0.108 0.000 2.344 321 L HA 0.412 4.752 4.340 0.001 0.000 0.272 321 L C 1.055 177.992 176.870 0.111 0.000 1.035 321 L CA -0.478 54.417 54.840 0.093 0.000 0.807 321 L CB 1.750 43.866 42.059 0.095 0.000 1.237 321 L HN 0.782 nan 8.230 nan 0.000 0.442 322 A N 1.492 124.345 122.820 0.056 0.000 1.843 322 A HA 0.063 4.384 4.320 0.001 0.000 0.213 322 A C 0.695 178.307 177.584 0.046 0.000 1.239 322 A CA 0.477 52.548 52.037 0.058 0.000 0.606 322 A CB -0.125 18.888 19.000 0.023 0.000 0.903 322 A HN 0.743 nan 8.150 nan 0.000 0.455 323 E N 0.677 120.849 120.200 -0.045 0.000 2.254 323 E HA 0.366 4.716 4.350 0.001 0.000 0.261 323 E C -0.535 175.851 176.600 -0.357 0.000 1.051 323 E CA -0.740 55.574 56.400 -0.143 0.000 0.902 323 E CB 0.803 30.418 29.700 -0.142 0.000 1.168 323 E HN 0.508 nan 8.360 nan 0.000 0.423 324 E N 0.302 120.096 120.200 -0.676 0.000 2.349 324 E HA 0.423 4.773 4.350 0.001 0.000 0.262 324 E C -0.902 175.304 176.600 -0.658 0.000 1.088 324 E CA -0.687 55.010 56.400 -1.172 0.000 0.899 324 E CB 1.350 30.001 29.700 -1.748 0.000 1.044 324 E HN 0.271 nan 8.360 nan 0.000 0.420 325 V N 2.519 122.091 119.914 -0.569 0.000 3.180 325 V HA 0.308 4.429 4.120 0.001 0.000 0.266 325 V C -2.853 173.105 176.094 -0.227 0.000 1.885 325 V CA -1.032 61.072 62.300 -0.327 0.000 0.975 325 V CB 2.110 33.784 31.823 -0.248 0.000 1.338 325 V HN 0.795 nan 8.190 nan 0.000 0.463 326 P HA 0.525 nan 4.420 nan 0.000 0.304 326 P C -0.988 176.265 177.300 -0.079 0.000 1.310 326 P CA -0.447 62.587 63.100 -0.110 0.000 0.796 326 P CB 1.322 32.968 31.700 -0.090 0.000 1.297 327 V N -0.331 119.548 119.914 -0.059 0.000 2.649 327 V HA 0.473 4.594 4.120 0.001 0.000 0.292 327 V C 1.437 177.511 176.094 -0.033 0.000 1.055 327 V CA 1.545 63.822 62.300 -0.039 0.000 1.023 327 V CB -0.018 31.783 31.823 -0.037 0.000 0.992 327 V HN 1.084 nan 8.190 nan 0.000 0.480 328 G N 5.335 114.119 108.800 -0.025 0.000 2.481 328 G HA2 -0.102 3.858 3.960 0.001 0.000 0.200 328 G HA3 -0.102 3.858 3.960 0.001 0.000 0.200 328 G C -2.067 172.815 174.900 -0.029 0.000 1.012 328 G CA -0.425 44.661 45.100 -0.025 0.000 0.676 328 G HN 0.650 nan 8.290 nan 0.000 0.488 329 P HA 0.423 nan 4.420 nan 0.000 0.266 329 P C 0.401 177.679 177.300 -0.037 0.000 1.193 329 P CA -0.072 63.005 63.100 -0.039 0.000 0.770 329 P CB 1.010 32.682 31.700 -0.045 0.000 0.836 330 V N 3.484 123.374 119.914 -0.039 0.000 2.686 330 V HA 0.110 4.231 4.120 0.001 0.000 0.295 330 V C 0.374 176.440 176.094 -0.047 0.000 1.055 330 V CA -0.086 62.188 62.300 -0.042 0.000 1.050 330 V CB 1.339 33.135 31.823 -0.044 0.000 0.984 330 V HN 0.205 nan 8.190 nan 0.000 0.482 331 V N 3.715 123.594 119.914 -0.058 0.000 2.357 331 V HA 0.301 4.422 4.120 0.001 0.000 0.284 331 V C 0.237 176.285 176.094 -0.077 0.000 1.018 331 V CA -0.399 61.862 62.300 -0.066 0.000 0.841 331 V CB 1.729 33.502 31.823 -0.084 0.000 0.991 331 V HN 0.958 nan 8.190 nan 0.000 0.437 332 T N 6.854 121.376 114.554 -0.052 0.000 2.747 332 T HA 0.338 4.688 4.350 0.001 0.000 0.301 332 T C 0.870 175.558 174.700 -0.020 0.000 0.952 332 T CA -0.182 61.894 62.100 -0.041 0.000 0.983 332 T CB 0.969 69.827 68.868 -0.017 0.000 0.930 332 T HN 0.339 nan 8.240 nan 0.000 0.494 333 L N 4.073 125.252 121.223 -0.073 0.000 2.249 333 L HA 0.243 4.584 4.340 0.001 0.000 0.207 333 L C 0.550 177.532 176.870 0.187 0.000 1.090 333 L CA 0.766 55.594 54.840 -0.021 0.000 0.802 333 L CB 0.223 41.979 42.059 -0.506 0.000 0.947 333 L HN 0.384 nan 8.230 nan 0.000 0.453 334 V N -0.488 119.483 119.914 0.095 0.000 2.524 334 V HA 0.846 4.966 4.120 0.001 0.000 0.297 334 V C 0.103 176.252 176.094 0.093 0.000 1.035 334 V CA -0.111 62.283 62.300 0.157 0.000 0.867 334 V CB 1.021 32.951 31.823 0.178 0.000 1.004 334 V HN 0.362 nan 8.190 nan 0.000 0.426 335 G N 4.996 113.856 108.800 0.099 0.000 2.334 335 G HA2 0.068 4.029 3.960 0.001 0.000 0.315 335 G HA3 0.068 4.029 3.960 0.001 0.000 0.315 335 G C -1.358 173.570 174.900 0.047 0.000 1.284 335 G CA -0.976 44.161 45.100 0.061 0.000 0.985 335 G HN 0.565 nan 8.290 nan 0.000 0.504 336 K N 0.052 120.466 120.400 0.024 0.000 2.095 336 K HA 0.644 4.964 4.320 0.001 0.000 0.252 336 K C -1.259 175.340 176.600 -0.001 0.000 0.977 336 K CA -0.702 55.594 56.287 0.015 0.000 0.900 336 K CB 1.769 34.276 32.500 0.012 0.000 1.060 336 K HN 0.576 nan 8.250 nan 0.000 0.449 337 D N 0.223 120.621 120.400 -0.004 0.000 2.484 337 D HA 0.242 4.882 4.640 0.001 0.000 0.206 337 D C 0.220 176.513 176.300 -0.011 0.000 1.322 337 D CA 0.791 54.783 54.000 -0.014 0.000 0.913 337 D CB 0.860 41.651 40.800 -0.016 0.000 1.559 337 D HN 0.684 nan 8.370 nan 0.000 0.565 338 G N 4.516 113.308 108.800 -0.013 0.000 2.527 338 G HA2 -0.331 3.630 3.960 0.001 0.000 0.268 338 G HA3 -0.331 3.630 3.960 0.001 0.000 0.268 338 G C 0.715 175.612 174.900 -0.006 0.000 1.175 338 G CA 0.275 45.368 45.100 -0.011 0.000 0.962 338 G HN 0.540 nan 8.290 nan 0.000 0.560 339 N N 1.918 120.615 118.700 -0.004 0.000 2.299 339 N HA 0.127 4.868 4.740 0.001 0.000 0.187 339 N C 0.415 175.927 175.510 0.003 0.000 1.099 339 N CA 0.633 53.684 53.050 0.000 0.000 0.867 339 N CB 0.252 38.739 38.487 0.000 0.000 0.974 339 N HN 0.556 nan 8.380 nan 0.000 0.477 340 E N 0.861 121.062 120.200 0.001 0.000 2.280 340 E HA 0.275 4.625 4.350 0.001 0.000 0.264 340 E C -0.332 176.275 176.600 0.013 0.000 1.064 340 E CA -0.111 56.291 56.400 0.003 0.000 0.900 340 E CB 1.796 31.492 29.700 -0.007 0.000 1.123 340 E HN 0.140 nan 8.360 nan 0.000 0.418 341 E N 1.118 121.331 120.200 0.022 0.000 2.335 341 E HA 0.278 4.628 4.350 0.001 0.000 0.280 341 E C -1.395 175.245 176.600 0.068 0.000 0.918 341 E CA -0.618 55.808 56.400 0.043 0.000 0.765 341 E CB 1.201 30.929 29.700 0.046 0.000 1.218 341 E HN 0.165 nan 8.360 nan 0.000 0.425 342 N N 1.613 120.375 118.700 0.103 0.000 2.372 342 N HA 0.445 5.186 4.740 0.001 0.000 0.285 342 N C -1.419 174.211 175.510 0.200 0.000 1.008 342 N CA -0.235 52.923 53.050 0.181 0.000 0.880 342 N CB 2.168 40.800 38.487 0.242 0.000 1.239 342 N HN 0.353 nan 8.380 nan 0.000 0.484 343 T N 1.563 116.251 114.554 0.223 0.000 2.940 343 T HA 0.368 4.718 4.350 0.001 0.000 0.288 343 T C 1.839 176.671 174.700 0.220 0.000 1.033 343 T CA -0.625 61.590 62.100 0.192 0.000 1.033 343 T CB 1.276 70.239 68.868 0.157 0.000 1.079 343 T HN 0.247 nan 8.240 nan 0.000 0.496 344 L N 0.951 122.290 121.223 0.192 0.000 2.083 344 L HA -0.144 4.196 4.340 0.001 0.000 0.209 344 L C 2.921 179.901 176.870 0.184 0.000 1.083 344 L CA 1.122 56.077 54.840 0.192 0.000 0.752 344 L CB -0.356 41.804 42.059 0.168 0.000 0.899 344 L HN 0.621 nan 8.230 nan 0.000 0.433 345 Q N -0.020 119.909 119.800 0.215 0.000 2.029 345 Q HA -0.266 4.075 4.340 0.001 0.000 0.209 345 Q C 2.261 178.340 176.000 0.132 0.000 0.999 345 Q CA 2.122 58.043 55.803 0.196 0.000 0.857 345 Q CB -0.364 28.488 28.738 0.190 0.000 0.926 345 Q HN 0.488 nan 8.270 nan 0.000 0.415 346 M N -0.696 119.008 119.600 0.173 0.000 2.073 346 M HA -0.209 4.271 4.480 0.001 0.000 0.258 346 M C 2.250 178.609 176.300 0.099 0.000 1.070 346 M CA 1.463 56.898 55.300 0.225 0.000 1.103 346 M CB -0.458 32.367 32.600 0.376 0.000 1.321 346 M HN -0.001 nan 8.290 nan 0.000 0.405 347 V N 0.311 120.224 119.914 -0.002 0.000 2.392 347 V HA -0.291 3.829 4.120 0.001 0.000 0.249 347 V C 2.573 178.519 176.094 -0.247 0.000 1.059 347 V CA 1.984 64.074 62.300 -0.350 0.000 1.051 347 V CB -1.420 30.315 31.823 -0.147 0.000 0.658 347 V HN 0.561 nan 8.190 nan 0.000 0.455 348 A N -0.408 122.364 122.820 -0.080 0.000 1.930 348 A HA -0.201 4.119 4.320 0.001 0.000 0.217 348 A C 2.161 179.698 177.584 -0.077 0.000 1.175 348 A CA 1.751 53.745 52.037 -0.070 0.000 0.627 348 A CB -0.459 18.534 19.000 -0.013 0.000 0.815 348 A HN 0.503 nan 8.150 nan 0.000 0.443 349 E N -0.047 120.132 120.200 -0.035 0.000 2.077 349 E HA -0.153 4.197 4.350 0.001 0.000 0.193 349 E C 2.116 178.695 176.600 -0.036 0.000 0.989 349 E CA 1.153 57.546 56.400 -0.013 0.000 0.800 349 E CB -0.050 29.678 29.700 0.048 0.000 0.746 349 E HN 0.327 nan 8.360 nan 0.000 0.452 350 K N -0.013 120.341 120.400 -0.076 0.000 1.985 350 K HA -0.080 4.241 4.320 0.001 0.000 0.210 350 K C 1.785 178.308 176.600 -0.128 0.000 1.047 350 K CA 0.800 57.029 56.287 -0.098 0.000 0.932 350 K CB -0.431 31.905 32.500 -0.274 0.000 0.716 350 K HN 0.162 nan 8.250 nan 0.000 0.439 351 L N 1.559 122.669 121.223 -0.188 0.000 2.362 351 L HA -0.061 4.280 4.340 0.001 0.000 0.219 351 L C 0.298 177.073 176.870 -0.158 0.000 1.134 351 L CA 1.229 55.965 54.840 -0.174 0.000 0.807 351 L CB -1.033 40.912 42.059 -0.191 0.000 0.927 351 L HN 0.392 nan 8.230 nan 0.000 0.447 352 E N -0.014 120.112 120.200 -0.124 0.000 2.553 352 E HA -0.191 4.160 4.350 0.001 0.000 0.264 352 E C 0.356 176.894 176.600 -0.104 0.000 1.068 352 E CA 0.633 56.969 56.400 -0.106 0.000 0.774 352 E CB -1.789 27.838 29.700 -0.122 0.000 1.349 352 E HN 0.653 nan 8.360 nan 0.000 0.404 353 T N -2.832 111.663 114.554 -0.099 0.000 2.572 353 T HA 0.780 5.131 4.350 0.001 0.000 0.274 353 T C 0.312 174.963 174.700 -0.082 0.000 0.949 353 T CA -0.705 61.341 62.100 -0.089 0.000 1.126 353 T CB 1.506 70.320 68.868 -0.092 0.000 1.478 353 T HN 0.270 nan 8.240 nan 0.000 0.492 354 I N -0.223 120.307 120.570 -0.068 0.000 2.750 354 I HA 0.600 4.770 4.170 0.001 0.000 0.308 354 I C 1.447 177.565 176.117 0.001 0.000 1.016 354 I CA -1.261 59.988 61.300 -0.086 0.000 1.098 354 I CB 1.480 39.452 38.000 -0.047 0.000 1.279 354 I HN 0.906 nan 8.210 nan 0.000 0.454 355 H N 2.277 121.421 119.070 0.123 0.000 2.422 355 H HA -0.164 4.393 4.556 0.002 0.000 0.298 355 H C 1.309 176.678 175.328 0.069 0.000 1.098 355 H CA 1.633 57.714 56.048 0.055 0.000 1.315 355 H CB -1.332 28.452 29.762 0.037 0.000 1.382 355 H HN 0.686 nan 8.280 nan 0.000 0.523 356 Y N 1.191 121.720 120.300 0.381 0.000 2.062 356 Y HA -0.312 4.238 4.550 0.000 0.000 0.276 356 Y C 2.904 178.816 175.900 0.020 0.000 1.189 356 Y CA 2.128 60.359 58.100 0.219 0.000 1.130 356 Y CB -0.515 38.026 38.460 0.135 0.000 0.959 356 Y HN 0.437 nan 8.280 nan 0.000 0.499 357 E N -0.042 120.252 120.200 0.156 0.000 2.077 357 E HA -0.174 4.177 4.350 0.001 0.000 0.193 357 E C 2.131 178.659 176.600 -0.121 0.000 0.989 357 E CA 1.570 57.965 56.400 -0.008 0.000 0.800 357 E CB -0.141 29.538 29.700 -0.034 0.000 0.746 357 E HN 0.262 nan 8.360 nan 0.000 0.452 358 V N 1.312 121.139 119.914 -0.145 0.000 2.295 358 V HA -0.288 3.833 4.120 0.001 0.000 0.246 358 V C 2.490 178.201 176.094 -0.637 0.000 1.049 358 V CA 1.848 63.934 62.300 -0.357 0.000 1.024 358 V CB -0.969 30.705 31.823 -0.249 0.000 0.648 358 V HN 0.445 nan 8.190 nan 0.000 0.447 359 A N -0.707 121.907 122.820 -0.343 0.000 1.883 359 A HA -0.281 4.039 4.320 0.001 0.000 0.217 359 A C 2.260 179.700 177.584 -0.241 0.000 1.186 359 A CA 2.398 54.262 52.037 -0.288 0.000 0.624 359 A CB -1.208 17.767 19.000 -0.042 0.000 0.822 359 A HN 0.615 nan 8.150 nan 0.000 0.444 360 C N -0.889 118.318 119.300 -0.156 0.000 2.472 360 C HA 0.033 4.494 4.460 0.001 0.000 0.278 360 C C 2.586 177.511 174.990 -0.108 0.000 1.447 360 C CA 1.240 60.197 59.018 -0.103 0.000 1.773 360 C CB -1.475 26.209 27.740 -0.093 0.000 1.793 360 C HN 0.634 nan 8.230 nan 0.000 0.544 361 T N -0.258 114.176 114.554 -0.201 0.000 3.067 361 T HA 0.128 4.479 4.350 0.001 0.000 0.257 361 T C 0.485 175.168 174.700 -0.028 0.000 1.105 361 T CA 0.006 62.027 62.100 -0.132 0.000 1.104 361 T CB -0.227 68.547 68.868 -0.157 0.000 0.925 361 T HN 0.455 nan 8.240 nan 0.000 0.498 362 F N 3.214 123.167 119.950 0.005 0.000 2.518 362 F HA 0.100 4.627 4.527 0.001 0.000 0.375 362 F C 1.317 177.103 175.800 -0.023 0.000 1.097 362 F CA -0.634 57.364 58.000 -0.004 0.000 1.108 362 F CB 0.065 39.042 39.000 -0.038 0.000 1.078 362 F HN 0.034 nan 8.300 nan 0.000 0.564 363 S N 3.066 118.885 115.700 0.197 0.000 2.542 363 S HA -0.167 4.304 4.470 0.001 0.000 0.287 363 S C 1.281 175.897 174.600 0.027 0.000 1.315 363 S CA -0.273 57.978 58.200 0.084 0.000 1.037 363 S CB 0.841 64.078 63.200 0.061 0.000 0.822 363 S HN 0.836 nan 8.310 nan 0.000 0.513 364 Q N 2.815 122.620 119.800 0.008 0.000 2.291 364 Q HA -0.126 4.215 4.340 0.001 0.000 0.206 364 Q C 2.069 178.027 176.000 -0.070 0.000 0.976 364 Q CA 1.191 56.983 55.803 -0.018 0.000 0.875 364 Q CB -0.062 28.675 28.738 -0.002 0.000 0.927 364 Q HN 0.769 nan 8.270 nan 0.000 0.450 365 R N 0.127 120.587 120.500 -0.066 0.000 2.285 365 R HA 0.032 4.373 4.340 0.001 0.000 0.213 365 R C 0.126 176.310 176.300 -0.192 0.000 1.068 365 R CA 0.274 56.310 56.100 -0.106 0.000 1.004 365 R CB 0.076 30.336 30.300 -0.066 0.000 0.873 365 R HN 0.219 nan 8.270 nan 0.000 0.467 366 I N 2.760 123.209 120.570 -0.202 0.000 2.297 366 I HA 0.243 4.413 4.170 0.001 0.000 0.291 366 I C -2.212 173.662 176.117 -0.405 0.000 1.033 366 I CA -2.529 58.593 61.300 -0.298 0.000 1.253 366 I CB 1.495 39.331 38.000 -0.274 0.000 1.396 366 I HN -0.197 nan 8.210 nan 0.000 0.476 367 P HA 0.108 nan 4.420 nan 0.000 0.263 367 P C -0.718 176.209 177.300 -0.621 0.000 1.195 367 P CA -0.139 62.413 63.100 -0.914 0.000 0.762 367 P CB 0.424 31.090 31.700 -1.723 0.000 0.799 368 R N 2.693 122.938 120.500 -0.425 0.000 2.297 368 R HA 0.334 4.675 4.340 0.001 0.000 0.308 368 R C 0.318 176.353 176.300 -0.443 0.000 1.029 368 R CA -0.068 55.775 56.100 -0.428 0.000 0.929 368 R CB 0.615 30.733 30.300 -0.304 0.000 1.046 368 R HN 0.458 nan 8.270 nan 0.000 0.461 369 E N 2.562 122.433 120.200 -0.548 0.000 2.199 369 E HA 0.308 4.658 4.350 0.001 0.000 0.269 369 E C -0.916 175.406 176.600 -0.464 0.000 0.899 369 E CA -0.664 55.554 56.400 -0.303 0.000 0.772 369 E CB 1.804 31.439 29.700 -0.108 0.000 1.155 369 E HN 0.386 nan 8.360 nan 0.000 0.408 370 Y N 0.739 121.098 120.300 0.100 0.000 2.621 370 Y HA 0.521 5.072 4.550 0.001 0.000 0.334 370 Y C 0.575 176.524 175.900 0.083 0.000 1.074 370 Y CA -0.788 57.367 58.100 0.091 0.000 1.149 370 Y CB 1.651 40.158 38.460 0.078 0.000 1.302 370 Y HN 0.418 nan 8.280 nan 0.000 0.501 371 N N 0.000 118.847 118.700 0.244 0.000 1.763 371 N HA 0.000 4.741 4.740 0.001 0.000 0.220 371 N CA 0.000 53.137 53.050 0.145 0.000 0.885 371 N CB 0.000 38.551 38.487 0.107 0.000 1.341 371 N HN 0.000 nan 8.380 nan 0.000 0.667