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 3i83_1_A DATA FIRST_RESID 1 DATA SEQUENCE LNILVIGTGA IGSFYGALLA KTGHCVSVVS RSDYETVKAK GIRIRSATLG DATA SEQUENCE DYTFRPAAVV RSAAELETKP DCTLLCIKVV EGADRVGLLR DAVAPDTGIV DATA SEQUENCE LISNGIDIEP EVAAAFPDNE VISGLAFIGV TRTAPGEIWH QAYGRLMLGN DATA SEQUENCE YPGGVSERVK TLAAAFEEAG IDGIATENIT TARWQKCVWN AAFNPLSVLS DATA SEQUENCE GGLDTLDILS TQEGFVRAIM QEIRAVAAAN GHPLPEDIVE KNVASTYKMP DATA SEQUENCE PYKTSMLVDF EAGQPMETEV ILGNAVRAGR RTRVAIPHLE SVYALMKLLE DATA SEQUENCE LRTSKSLWGN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.946 176.870 0.127 0.000 1.165 1 L CA 0.000 54.949 54.840 0.181 0.000 0.813 1 L CB 0.000 42.111 42.059 0.086 0.000 0.961 2 N N 3.343 122.082 118.700 0.065 0.000 2.406 2 N HA 0.432 5.172 4.740 -0.001 0.000 0.251 2 N C -1.086 174.447 175.510 0.038 0.000 1.069 2 N CA -0.404 52.677 53.050 0.052 0.000 0.947 2 N CB 1.090 39.599 38.487 0.037 0.000 1.111 2 N HN 0.238 nan 8.380 nan 0.000 0.497 3 I N 3.226 123.826 120.570 0.050 0.000 2.404 3 I HA 0.304 4.474 4.170 -0.001 0.000 0.293 3 I C -0.163 175.992 176.117 0.063 0.000 0.992 3 I CA -0.772 60.551 61.300 0.039 0.000 1.149 3 I CB 1.532 39.550 38.000 0.030 0.000 1.315 3 I HN 0.308 nan 8.210 nan 0.000 0.446 4 L N 7.860 129.113 121.223 0.049 0.000 2.298 4 L HA 0.503 4.843 4.340 -0.001 0.000 0.284 4 L C -0.631 176.281 176.870 0.071 0.000 1.013 4 L CA -0.385 54.490 54.840 0.060 0.000 0.824 4 L CB 1.548 43.628 42.059 0.035 0.000 1.221 4 L HN 0.287 nan 8.230 nan 0.000 0.418 5 V N 6.299 126.278 119.914 0.107 0.000 2.407 5 V HA 0.371 4.491 4.120 -0.001 0.000 0.278 5 V C 0.304 176.454 176.094 0.093 0.000 1.037 5 V CA -0.606 61.764 62.300 0.117 0.000 0.900 5 V CB 1.440 33.373 31.823 0.183 0.000 0.983 5 V HN 0.488 nan 8.190 nan 0.000 0.459 6 I N 5.148 125.761 120.570 0.072 0.000 2.322 6 I HA 0.563 4.733 4.170 -0.001 0.000 0.292 6 I C 0.895 177.054 176.117 0.070 0.000 1.060 6 I CA 0.748 62.083 61.300 0.059 0.000 1.309 6 I CB -0.025 37.997 38.000 0.037 0.000 1.415 6 I HN 0.933 nan 8.210 nan 0.000 0.492 7 G N 5.243 114.088 108.800 0.074 0.000 2.710 7 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.668 7 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.668 7 G C 0.110 175.065 174.900 0.092 0.000 1.320 7 G CA -0.167 44.978 45.100 0.075 0.000 0.860 7 G HN 0.746 nan 8.290 nan 0.000 0.538 8 T N -1.605 113.001 114.554 0.087 0.000 3.228 8 T HA 0.615 4.965 4.350 -0.001 0.000 0.278 8 T C 1.282 176.045 174.700 0.104 0.000 1.014 8 T CA 1.066 63.225 62.100 0.099 0.000 0.904 8 T CB 0.474 69.387 68.868 0.075 0.000 1.110 8 T HN 1.980 nan 8.240 nan 0.000 0.541 9 G N 0.604 109.463 108.800 0.098 0.000 2.732 9 G HA2 0.427 4.386 3.960 -0.001 0.000 0.244 9 G HA3 0.427 4.386 3.960 -0.001 0.000 0.244 9 G C 1.181 176.149 174.900 0.115 0.000 1.226 9 G CA -0.256 44.900 45.100 0.093 0.000 0.860 9 G HN 0.444 nan 8.290 nan 0.000 0.583 10 A N 0.498 123.377 122.820 0.098 0.000 1.898 10 A HA -0.026 4.294 4.320 -0.001 0.000 0.216 10 A C 2.369 180.023 177.584 0.118 0.000 1.181 10 A CA 1.345 53.445 52.037 0.106 0.000 0.620 10 A CB -0.313 18.727 19.000 0.067 0.000 0.819 10 A HN 0.606 nan 8.150 nan 0.000 0.442 11 I N -0.472 120.162 120.570 0.108 0.000 2.163 11 I HA -0.167 4.003 4.170 -0.001 0.000 0.240 11 I C 2.778 179.048 176.117 0.254 0.000 1.081 11 I CA 1.151 62.548 61.300 0.161 0.000 1.353 11 I CB -0.929 37.169 38.000 0.163 0.000 1.054 11 I HN 0.397 nan 8.210 nan 0.000 0.407 12 G N 0.342 109.264 108.800 0.203 0.000 2.469 12 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.219 12 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.219 12 G C 1.769 176.798 174.900 0.215 0.000 1.150 12 G CA 1.182 46.405 45.100 0.206 0.000 0.763 12 G HN 0.364 nan 8.290 nan 0.000 0.561 13 S N -0.011 115.819 115.700 0.217 0.000 2.387 13 S HA 0.015 4.485 4.470 -0.001 0.000 0.226 13 S C 1.847 176.526 174.600 0.132 0.000 1.026 13 S CA 0.734 59.092 58.200 0.262 0.000 0.972 13 S CB -0.305 63.063 63.200 0.280 0.000 0.814 13 S HN 0.388 nan 8.310 nan 0.000 0.477 14 F N 1.732 121.646 119.950 -0.060 0.000 2.046 14 F HA -0.169 4.358 4.527 -0.001 0.000 0.297 14 F C 1.947 177.567 175.800 -0.299 0.000 1.123 14 F CA 1.467 59.320 58.000 -0.245 0.000 1.199 14 F CB -0.602 38.127 39.000 -0.450 0.000 0.972 14 F HN 0.152 nan 8.300 nan 0.000 0.474 15 Y N 0.402 120.679 120.300 -0.038 0.000 2.263 15 Y HA 0.041 4.591 4.550 -0.000 0.000 0.292 15 Y C 2.742 178.628 175.900 -0.024 0.000 1.130 15 Y CA 0.983 59.054 58.100 -0.048 0.000 1.179 15 Y CB -1.400 37.064 38.460 0.007 0.000 0.998 15 Y HN 0.146 nan 8.280 nan 0.000 0.532 16 G N -0.001 108.826 108.800 0.046 0.000 2.476 16 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.218 16 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.218 16 G C 1.961 176.480 174.900 -0.635 0.000 1.164 16 G CA 1.390 46.407 45.100 -0.140 0.000 0.768 16 G HN 0.478 nan 8.290 nan 0.000 0.560 17 A N 0.521 122.760 122.820 -0.968 0.000 1.902 17 A HA 0.091 4.411 4.320 -0.001 0.000 0.217 17 A C 2.461 179.624 177.584 -0.701 0.000 1.181 17 A CA 1.364 52.712 52.037 -1.148 0.000 0.623 17 A CB -0.392 18.211 19.000 -0.661 0.000 0.818 17 A HN 0.372 nan 8.150 nan 0.000 0.443 18 L N -0.710 120.176 121.223 -0.561 0.000 2.079 18 L HA -0.206 4.134 4.340 -0.001 0.000 0.210 18 L C 2.528 179.223 176.870 -0.292 0.000 1.081 18 L CA 1.120 55.721 54.840 -0.398 0.000 0.752 18 L CB -0.667 41.283 42.059 -0.181 0.000 0.896 18 L HN 0.383 nan 8.230 nan 0.000 0.433 19 L N -0.433 120.632 121.223 -0.264 0.000 2.093 19 L HA -0.143 4.197 4.340 -0.001 0.000 0.208 19 L C 2.923 179.758 176.870 -0.058 0.000 1.085 19 L CA 0.996 55.707 54.840 -0.214 0.000 0.755 19 L CB -0.699 41.212 42.059 -0.248 0.000 0.904 19 L HN 0.221 nan 8.230 nan 0.000 0.435 20 A N 0.222 122.963 122.820 -0.133 0.000 1.877 20 A HA -0.231 4.089 4.320 -0.001 0.000 0.216 20 A C 2.330 179.908 177.584 -0.010 0.000 1.186 20 A CA 1.696 53.736 52.037 0.004 0.000 0.620 20 A CB -0.382 18.684 19.000 0.110 0.000 0.822 20 A HN 0.281 nan 8.150 nan 0.000 0.443 21 K N -0.570 119.723 120.400 -0.178 0.000 2.074 21 K HA -0.131 4.189 4.320 -0.001 0.000 0.209 21 K C 1.570 178.104 176.600 -0.109 0.000 1.048 21 K CA 1.772 57.936 56.287 -0.205 0.000 0.926 21 K CB -0.360 31.869 32.500 -0.451 0.000 0.713 21 K HN 0.705 nan 8.250 nan 0.000 0.444 22 T N -2.650 111.843 114.554 -0.102 0.000 3.278 22 T HA 0.265 4.615 4.350 -0.001 0.000 0.251 22 T C 1.001 175.611 174.700 -0.150 0.000 1.039 22 T CA 0.235 62.288 62.100 -0.080 0.000 0.935 22 T CB 0.481 69.321 68.868 -0.047 0.000 1.034 22 T HN 0.367 nan 8.240 nan 0.000 0.575 23 G N 1.128 109.847 108.800 -0.136 0.000 2.175 23 G HA2 -0.208 3.752 3.960 -0.001 0.000 0.244 23 G HA3 -0.208 3.752 3.960 -0.001 0.000 0.244 23 G C -0.014 174.712 174.900 -0.290 0.000 0.982 23 G CA -0.231 44.750 45.100 -0.198 0.000 0.641 23 G HN 0.697 nan 8.290 nan 0.000 0.527 24 H N -0.655 118.384 119.070 -0.052 0.000 2.547 24 H HA 0.428 4.984 4.556 -0.001 0.000 0.362 24 H C 0.539 175.868 175.328 0.003 0.000 1.181 24 H CA 0.505 56.528 56.048 -0.041 0.000 1.376 24 H CB 1.528 31.241 29.762 -0.081 0.000 1.488 24 H HN 0.257 nan 8.280 nan 0.000 0.583 25 C N 4.246 123.621 119.300 0.124 0.000 2.168 25 C HA 0.357 4.817 4.460 -0.001 0.000 0.333 25 C C -0.148 174.917 174.990 0.126 0.000 1.106 25 C CA -0.454 58.624 59.018 0.100 0.000 1.574 25 C CB -1.975 25.804 27.740 0.064 0.000 2.055 25 C HN 0.427 nan 8.230 nan 0.000 0.473 26 V N 7.025 127.043 119.914 0.174 0.000 2.384 26 V HA 0.483 4.602 4.120 -0.001 0.000 0.287 26 V C 0.315 176.537 176.094 0.214 0.000 1.020 26 V CA -0.001 62.430 62.300 0.219 0.000 0.850 26 V CB 1.698 33.703 31.823 0.303 0.000 0.987 26 V HN 0.909 nan 8.190 nan 0.000 0.436 27 S N 3.249 119.037 115.700 0.147 0.000 2.621 27 S HA 0.824 5.294 4.470 -0.001 0.000 0.302 27 S C -0.550 174.109 174.600 0.097 0.000 1.093 27 S CA -0.623 57.631 58.200 0.090 0.000 1.017 27 S CB 2.164 65.401 63.200 0.062 0.000 1.077 27 S HN 0.463 nan 8.310 nan 0.000 0.517 28 V N 1.971 121.914 119.914 0.049 0.000 2.638 28 V HA 0.389 4.509 4.120 -0.001 0.000 0.306 28 V C -0.731 175.399 176.094 0.061 0.000 1.052 28 V CA -0.766 61.568 62.300 0.057 0.000 0.885 28 V CB 1.984 33.811 31.823 0.008 0.000 0.999 28 V HN 0.680 nan 8.190 nan 0.000 0.424 29 V N 4.286 124.243 119.914 0.071 0.000 2.408 29 V HA 0.513 4.633 4.120 -0.001 0.000 0.267 29 V C 0.383 176.529 176.094 0.086 0.000 1.047 29 V CA -0.089 62.257 62.300 0.076 0.000 0.937 29 V CB 1.204 33.062 31.823 0.057 0.000 0.999 29 V HN 1.011 nan 8.190 nan 0.000 0.472 30 S N 3.720 119.494 115.700 0.122 0.000 2.561 30 S HA 0.804 5.273 4.470 -0.001 0.000 0.303 30 S C 0.313 174.996 174.600 0.138 0.000 1.110 30 S CA -0.082 58.195 58.200 0.128 0.000 1.034 30 S CB 2.219 65.496 63.200 0.129 0.000 1.010 30 S HN 0.825 nan 8.310 nan 0.000 0.482 31 R N 2.453 123.005 120.500 0.088 0.000 2.038 31 R HA 0.321 4.661 4.340 -0.001 0.000 0.214 31 R C 2.303 178.646 176.300 0.073 0.000 1.249 31 R CA 1.370 57.503 56.100 0.055 0.000 1.025 31 R CB -1.865 28.454 30.300 0.033 0.000 0.911 31 R HN 0.746 nan 8.270 nan 0.000 0.456 32 S N 1.853 117.591 115.700 0.065 0.000 2.348 32 S HA -0.106 4.364 4.470 -0.001 0.000 0.221 32 S C 0.756 175.401 174.600 0.076 0.000 1.033 32 S CA 1.352 59.586 58.200 0.058 0.000 1.010 32 S CB -0.064 63.164 63.200 0.047 0.000 0.891 32 S HN 0.660 nan 8.310 nan 0.000 0.442 33 D N 0.049 120.497 120.400 0.080 0.000 2.395 33 D HA 0.181 4.821 4.640 -0.001 0.000 0.226 33 D C 0.770 177.113 176.300 0.072 0.000 1.146 33 D CA -0.178 53.859 54.000 0.062 0.000 0.830 33 D CB -0.282 40.541 40.800 0.039 0.000 0.958 33 D HN 0.394 nan 8.370 nan 0.000 0.501 34 Y N 2.435 122.731 120.300 -0.007 0.000 2.081 34 Y HA -0.287 4.263 4.550 -0.001 0.000 0.280 34 Y C 1.938 177.826 175.900 -0.020 0.000 1.163 34 Y CA 1.850 59.942 58.100 -0.014 0.000 1.135 34 Y CB 0.272 38.727 38.460 -0.009 0.000 0.970 34 Y HN -0.121 nan 8.280 nan 0.000 0.498 35 E N -1.010 119.184 120.200 -0.009 0.000 2.072 35 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 35 E C 2.312 178.817 176.600 -0.158 0.000 0.985 35 E CA 1.648 57.978 56.400 -0.117 0.000 0.801 35 E CB -0.838 28.884 29.700 0.036 0.000 0.750 35 E HN 0.473 nan 8.360 nan 0.000 0.452 36 T N 0.491 114.991 114.554 -0.091 0.000 2.942 36 T HA -0.035 4.314 4.350 -0.001 0.000 0.265 36 T C 1.996 176.624 174.700 -0.119 0.000 1.062 36 T CA 0.696 62.746 62.100 -0.083 0.000 1.139 36 T CB 0.031 68.875 68.868 -0.041 0.000 0.883 36 T HN -0.079 nan 8.240 nan 0.000 0.468 37 V N 1.256 121.084 119.914 -0.142 0.000 2.379 37 V HA -0.014 4.106 4.120 -0.001 0.000 0.245 37 V C 2.525 178.477 176.094 -0.238 0.000 1.044 37 V CA 1.837 64.037 62.300 -0.167 0.000 1.036 37 V CB -0.485 31.256 31.823 -0.136 0.000 0.664 37 V HN 0.464 nan 8.190 nan 0.000 0.453 38 K N 0.437 120.634 120.400 -0.340 0.000 2.057 38 K HA -0.157 4.163 4.320 -0.001 0.000 0.207 38 K C 2.068 178.525 176.600 -0.239 0.000 1.049 38 K CA 1.668 57.736 56.287 -0.365 0.000 0.931 38 K CB -0.258 31.860 32.500 -0.638 0.000 0.714 38 K HN 0.428 nan 8.250 nan 0.000 0.440 39 A N 0.510 123.209 122.820 -0.202 0.000 1.903 39 A HA -0.002 4.317 4.320 -0.001 0.000 0.213 39 A C 1.586 179.102 177.584 -0.114 0.000 1.185 39 A CA 1.194 53.150 52.037 -0.135 0.000 0.628 39 A CB 0.054 18.990 19.000 -0.106 0.000 0.830 39 A HN 0.244 nan 8.150 nan 0.000 0.446 40 K N -2.002 118.328 120.400 -0.118 0.000 2.440 40 K HA 0.356 4.676 4.320 -0.001 0.000 0.207 40 K C 0.796 177.330 176.600 -0.111 0.000 1.112 40 K CA 0.380 56.608 56.287 -0.098 0.000 1.036 40 K CB 1.018 33.474 32.500 -0.074 0.000 0.935 40 K HN 0.601 nan 8.250 nan 0.000 0.564 41 G N 2.026 110.738 108.800 -0.146 0.000 2.593 41 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.237 41 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.237 41 G C -0.536 174.290 174.900 -0.123 0.000 1.312 41 G CA -0.589 44.400 45.100 -0.184 0.000 0.896 41 G HN 0.117 nan 8.290 nan 0.000 0.574 42 I N 0.351 120.870 120.570 -0.085 0.000 2.418 42 I HA 0.493 4.663 4.170 -0.001 0.000 0.287 42 I C 0.312 176.496 176.117 0.111 0.000 1.008 42 I CA -0.729 60.599 61.300 0.047 0.000 1.104 42 I CB 2.004 40.093 38.000 0.148 0.000 1.264 42 I HN 0.605 nan 8.210 nan 0.000 0.438 43 R N 7.030 127.580 120.500 0.083 0.000 2.202 43 R HA 0.493 4.833 4.340 -0.001 0.000 0.334 43 R C -1.101 175.285 176.300 0.144 0.000 1.036 43 R CA -0.296 55.851 56.100 0.079 0.000 0.878 43 R CB 0.547 30.865 30.300 0.029 0.000 1.067 43 R HN 0.456 nan 8.270 nan 0.000 0.457 44 I N 5.300 125.989 120.570 0.197 0.000 2.328 44 I HA 0.296 4.466 4.170 -0.001 0.000 0.287 44 I C 0.259 176.515 176.117 0.232 0.000 1.012 44 I CA -0.477 60.975 61.300 0.253 0.000 1.195 44 I CB 1.011 39.192 38.000 0.302 0.000 1.350 44 I HN 0.660 nan 8.210 nan 0.000 0.464 45 R N 4.391 125.022 120.500 0.219 0.000 2.265 45 R HA 0.466 4.806 4.340 -0.001 0.000 0.314 45 R C -0.572 175.932 176.300 0.340 0.000 1.053 45 R CA 0.069 56.274 56.100 0.175 0.000 0.931 45 R CB 0.812 31.090 30.300 -0.037 0.000 1.024 45 R HN 0.662 nan 8.270 nan 0.000 0.457 46 S N 2.923 118.792 115.700 0.281 0.000 2.706 46 S HA 0.345 4.814 4.470 -0.001 0.000 0.270 46 S C 0.460 175.176 174.600 0.193 0.000 1.163 46 S CA -0.094 58.294 58.200 0.313 0.000 1.042 46 S CB 1.499 64.973 63.200 0.457 0.000 1.079 46 S HN 0.766 nan 8.310 nan 0.000 0.474 47 A N 3.367 126.275 122.820 0.147 0.000 1.978 47 A HA -0.064 4.256 4.320 -0.001 0.000 0.220 47 A C 2.124 179.749 177.584 0.068 0.000 1.170 47 A CA 2.479 54.569 52.037 0.088 0.000 0.636 47 A CB -1.135 17.906 19.000 0.068 0.000 0.810 47 A HN 1.123 nan 8.150 nan 0.000 0.448 48 T N -3.353 111.242 114.554 0.069 0.000 3.044 48 T HA 0.247 4.597 4.350 -0.001 0.000 0.255 48 T C 1.536 176.304 174.700 0.113 0.000 1.073 48 T CA 0.952 63.095 62.100 0.071 0.000 1.125 48 T CB -0.141 68.757 68.868 0.050 0.000 0.908 48 T HN 0.265 nan 8.240 nan 0.000 0.480 49 L N 0.445 121.769 121.223 0.169 0.000 2.609 49 L HA 0.463 4.803 4.340 -0.001 0.000 0.230 49 L C 1.226 178.163 176.870 0.111 0.000 1.087 49 L CA 0.161 55.086 54.840 0.141 0.000 0.874 49 L CB -0.142 42.020 42.059 0.172 0.000 1.114 49 L HN 0.633 nan 8.230 nan 0.000 0.488 50 G N 0.956 109.831 108.800 0.126 0.000 2.777 50 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.686 50 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.686 50 G C -0.984 174.007 174.900 0.152 0.000 1.177 50 G CA -0.976 44.192 45.100 0.115 0.000 0.775 50 G HN 0.048 nan 8.290 nan 0.000 0.613 51 D N -0.003 120.478 120.400 0.135 0.000 2.423 51 D HA 0.467 5.107 4.640 -0.001 0.000 0.238 51 D C 0.046 176.470 176.300 0.207 0.000 1.142 51 D CA 0.897 54.988 54.000 0.151 0.000 0.884 51 D CB 0.890 41.740 40.800 0.084 0.000 1.199 51 D HN 0.557 nan 8.370 nan 0.000 0.438 52 Y N -0.112 120.227 120.300 0.065 0.000 2.470 52 Y HA 0.255 4.805 4.550 -0.000 0.000 0.341 52 Y C -0.825 175.123 175.900 0.079 0.000 1.021 52 Y CA -0.682 57.452 58.100 0.056 0.000 1.025 52 Y CB 1.778 40.257 38.460 0.032 0.000 1.266 52 Y HN 0.134 nan 8.280 nan 0.000 0.448 53 T N 7.472 121.714 114.554 -0.520 0.000 2.738 53 T HA 0.227 4.576 4.350 -0.001 0.000 0.298 53 T C -1.161 173.174 174.700 -0.609 0.000 0.962 53 T CA -0.178 61.681 62.100 -0.401 0.000 0.972 53 T CB -0.250 68.464 68.868 -0.256 0.000 0.928 53 T HN 0.405 nan 8.240 nan 0.000 0.474 54 F N 4.349 124.105 119.950 -0.324 0.000 2.390 54 F HA 0.574 5.101 4.527 -0.000 0.000 0.361 54 F C 0.360 176.122 175.800 -0.063 0.000 1.124 54 F CA -1.899 56.061 58.000 -0.067 0.000 1.149 54 F CB -0.102 39.005 39.000 0.178 0.000 1.160 54 F HN 0.530 nan 8.300 nan 0.000 0.501 55 R N 6.458 126.941 120.500 -0.029 0.000 2.247 55 R HA 0.571 4.911 4.340 -0.001 0.000 0.329 55 R C -2.875 173.302 176.300 -0.206 0.000 1.014 55 R CA -1.814 54.173 56.100 -0.187 0.000 0.907 55 R CB -0.688 29.554 30.300 -0.096 0.000 1.146 55 R HN 0.545 nan 8.270 nan 0.000 0.499 56 P HA 0.172 nan 4.420 nan 0.000 0.268 56 P C 0.866 178.121 177.300 -0.076 0.000 1.208 56 P CA 0.440 63.370 63.100 -0.283 0.000 0.777 56 P CB 1.365 32.844 31.700 -0.368 0.000 0.875 57 A N 2.002 124.835 122.820 0.022 0.000 1.902 57 A HA 0.188 4.507 4.320 -0.001 0.000 0.217 57 A C 1.024 178.607 177.584 -0.002 0.000 1.181 57 A CA 1.959 54.011 52.037 0.025 0.000 0.623 57 A CB -0.825 18.208 19.000 0.056 0.000 0.818 57 A HN 0.668 nan 8.150 nan 0.000 0.443 58 A N -1.704 121.112 122.820 -0.006 0.000 2.515 58 A HA 0.607 4.926 4.320 -0.001 0.000 0.298 58 A C -1.164 176.406 177.584 -0.024 0.000 1.059 58 A CA -0.386 51.646 52.037 -0.009 0.000 0.698 58 A CB 1.577 20.588 19.000 0.018 0.000 1.289 58 A HN 0.491 nan 8.150 nan 0.000 0.404 59 V N 2.050 121.947 119.914 -0.028 0.000 2.531 59 V HA 0.661 4.780 4.120 -0.001 0.000 0.301 59 V C -0.209 175.969 176.094 0.139 0.000 1.034 59 V CA -0.480 61.814 62.300 -0.011 0.000 0.865 59 V CB 1.324 33.062 31.823 -0.141 0.000 0.995 59 V HN 1.274 nan 8.190 nan 0.000 0.424 60 V N 2.515 122.545 119.914 0.193 0.000 2.914 60 V HA 0.613 4.733 4.120 -0.001 0.000 0.314 60 V C 0.774 176.982 176.094 0.190 0.000 1.084 60 V CA -0.828 61.609 62.300 0.228 0.000 0.963 60 V CB 2.052 33.936 31.823 0.100 0.000 1.025 60 V HN 0.637 nan 8.190 nan 0.000 0.432 61 R N 1.816 122.312 120.500 -0.006 0.000 2.148 61 R HA 0.298 4.638 4.340 -0.001 0.000 0.223 61 R C 0.931 177.205 176.300 -0.044 0.000 1.088 61 R CA 1.420 57.436 56.100 -0.140 0.000 0.985 61 R CB -0.059 30.023 30.300 -0.363 0.000 0.880 61 R HN 1.072 nan 8.270 nan 0.000 0.451 62 S N -1.480 114.210 115.700 -0.018 0.000 2.536 62 S HA 0.571 5.041 4.470 -0.001 0.000 0.271 62 S C 0.321 174.930 174.600 0.015 0.000 1.134 62 S CA -0.282 57.916 58.200 -0.003 0.000 0.897 62 S CB 1.515 64.705 63.200 -0.016 0.000 1.094 62 S HN 0.059 nan 8.310 nan 0.000 0.473 63 A N 1.601 124.434 122.820 0.021 0.000 1.978 63 A HA 0.269 4.588 4.320 -0.001 0.000 0.220 63 A C 2.469 180.065 177.584 0.020 0.000 1.170 63 A CA 2.546 54.597 52.037 0.023 0.000 0.636 63 A CB -1.195 17.819 19.000 0.022 0.000 0.810 63 A HN 1.979 nan 8.150 nan 0.000 0.448 64 A N 0.193 123.023 122.820 0.016 0.000 1.940 64 A HA -0.285 4.035 4.320 -0.001 0.000 0.221 64 A C 1.789 179.381 177.584 0.013 0.000 1.190 64 A CA 1.995 54.041 52.037 0.014 0.000 0.647 64 A CB -0.648 18.357 19.000 0.009 0.000 0.821 64 A HN 0.687 nan 8.150 nan 0.000 0.457 65 E N -0.536 119.672 120.200 0.013 0.000 2.478 65 E HA 0.123 4.473 4.350 -0.001 0.000 0.198 65 E C 0.119 176.732 176.600 0.022 0.000 1.046 65 E CA -0.342 56.067 56.400 0.015 0.000 0.870 65 E CB -0.171 29.537 29.700 0.014 0.000 0.818 65 E HN 0.600 nan 8.360 nan 0.000 0.527 66 L N 0.544 121.782 121.223 0.024 0.000 2.473 66 L HA 0.033 4.372 4.340 -0.001 0.000 0.268 66 L C 1.712 178.595 176.870 0.021 0.000 1.215 66 L CA 0.476 55.331 54.840 0.025 0.000 0.823 66 L CB 0.510 42.585 42.059 0.026 0.000 1.099 66 L HN 0.179 nan 8.230 nan 0.000 0.483 67 E N 0.920 121.132 120.200 0.021 0.000 2.121 67 E HA 0.178 4.528 4.350 -0.001 0.000 0.194 67 E C 0.928 177.538 176.600 0.017 0.000 0.940 67 E CA 0.695 57.106 56.400 0.018 0.000 0.884 67 E CB -0.630 29.080 29.700 0.017 0.000 0.874 67 E HN 0.807 nan 8.360 nan 0.000 0.471 68 T N 1.230 115.795 114.554 0.019 0.000 2.780 68 T HA 0.532 4.882 4.350 -0.001 0.000 0.294 68 T C 0.162 174.874 174.700 0.019 0.000 0.949 68 T CA -0.221 61.890 62.100 0.018 0.000 1.074 68 T CB 0.135 69.014 68.868 0.020 0.000 0.910 68 T HN 0.189 nan 8.240 nan 0.000 0.501 69 K N 3.279 123.688 120.400 0.016 0.000 2.126 69 K HA 0.496 4.816 4.320 -0.001 0.000 0.257 69 K C -2.347 174.260 176.600 0.012 0.000 1.007 69 K CA -1.577 54.718 56.287 0.014 0.000 0.928 69 K CB 0.673 33.180 32.500 0.012 0.000 1.013 69 K HN 0.391 nan 8.250 nan 0.000 0.473 70 P HA 0.113 nan 4.420 nan 0.000 0.278 70 P C -0.584 176.715 177.300 -0.001 0.000 1.238 70 P CA -0.296 62.808 63.100 0.007 0.000 0.794 70 P CB 0.784 32.486 31.700 0.003 0.000 0.955 71 D N 0.390 120.791 120.400 0.002 0.000 2.117 71 D HA -0.042 4.598 4.640 -0.001 0.000 0.198 71 D C 0.093 176.382 176.300 -0.018 0.000 0.982 71 D CA 1.361 55.358 54.000 -0.005 0.000 0.828 71 D CB -0.045 40.756 40.800 0.002 0.000 0.967 71 D HN 0.328 nan 8.370 nan 0.000 0.464 72 C N 0.375 119.662 119.300 -0.020 0.000 2.482 72 C HA 0.521 4.981 4.460 -0.001 0.000 0.317 72 C C -0.059 174.918 174.990 -0.022 0.000 1.197 72 C CA -0.811 58.189 59.018 -0.029 0.000 1.432 72 C CB 1.814 29.531 27.740 -0.038 0.000 2.062 72 C HN 0.013 nan 8.230 nan 0.000 0.471 73 T N 3.612 118.144 114.554 -0.036 0.000 2.770 73 T HA 0.494 4.844 4.350 -0.001 0.000 0.283 73 T C -0.573 174.112 174.700 -0.025 0.000 0.988 73 T CA -0.196 61.886 62.100 -0.031 0.000 0.957 73 T CB 0.701 69.531 68.868 -0.064 0.000 0.930 73 T HN 0.392 nan 8.240 nan 0.000 0.443 74 L N 4.524 125.752 121.223 0.008 0.000 2.262 74 L HA 0.554 4.893 4.340 -0.001 0.000 0.288 74 L C -0.895 175.989 176.870 0.024 0.000 1.035 74 L CA -0.564 54.289 54.840 0.022 0.000 0.820 74 L CB 1.044 43.142 42.059 0.064 0.000 1.204 74 L HN 0.453 nan 8.230 nan 0.000 0.424 75 L N 4.958 126.182 121.223 0.002 0.000 2.319 75 L HA 0.418 4.758 4.340 -0.001 0.000 0.281 75 L C -0.278 176.595 176.870 0.004 0.000 1.005 75 L CA 0.165 55.008 54.840 0.005 0.000 0.828 75 L CB 1.266 43.315 42.059 -0.016 0.000 1.227 75 L HN 0.714 nan 8.230 nan 0.000 0.415 76 C N 4.678 123.993 119.300 0.026 0.000 3.255 76 C HA 0.344 4.804 4.460 -0.001 0.000 0.282 76 C C 0.815 175.818 174.990 0.022 0.000 1.441 76 C CA -0.890 58.144 59.018 0.027 0.000 1.785 76 C CB -1.794 25.989 27.740 0.072 0.000 2.583 76 C HN 0.757 nan 8.230 nan 0.000 0.615 77 I N -0.529 120.050 120.570 0.016 0.000 2.938 77 I HA 0.250 4.419 4.170 -0.001 0.000 0.285 77 I C 0.142 176.258 176.117 -0.001 0.000 1.182 77 I CA 0.138 61.446 61.300 0.014 0.000 1.388 77 I CB 0.479 38.488 38.000 0.015 0.000 1.390 77 I HN 0.015 nan 8.210 nan 0.000 0.600 78 K N 3.472 123.872 120.400 0.001 0.000 2.412 78 K HA 0.246 4.566 4.320 -0.001 0.000 0.281 78 K C -0.748 175.846 176.600 -0.011 0.000 1.027 78 K CA -0.433 55.849 56.287 -0.008 0.000 0.989 78 K CB 1.046 33.546 32.500 0.000 0.000 0.935 78 K HN 0.462 nan 8.250 nan 0.000 0.475 79 V N 5.432 125.332 119.914 -0.024 0.000 2.326 79 V HA 0.073 4.193 4.120 -0.001 0.000 0.249 79 V C 0.182 176.267 176.094 -0.015 0.000 1.114 79 V CA -0.324 61.961 62.300 -0.025 0.000 1.028 79 V CB -0.516 31.281 31.823 -0.044 0.000 1.170 79 V HN 0.537 nan 8.190 nan 0.000 0.494 80 V N 0.908 120.819 119.914 -0.005 0.000 3.158 80 V HA 0.618 4.737 4.120 -0.001 0.000 0.311 80 V C -0.052 176.045 176.094 0.004 0.000 1.181 80 V CA -1.299 61.003 62.300 0.003 0.000 1.054 80 V CB 1.863 33.691 31.823 0.008 0.000 1.085 80 V HN 0.578 nan 8.190 nan 0.000 0.446 81 E N 0.373 120.578 120.200 0.008 0.000 2.529 81 E HA 0.342 4.692 4.350 -0.001 0.000 0.259 81 E C 1.249 177.853 176.600 0.005 0.000 0.966 81 E CA 1.485 57.889 56.400 0.007 0.000 0.937 81 E CB 0.266 29.970 29.700 0.008 0.000 0.923 81 E HN 1.685 nan 8.360 nan 0.000 0.468 82 G N 2.826 111.629 108.800 0.005 0.000 2.179 82 G HA2 -0.399 3.560 3.960 -0.001 0.000 0.260 82 G HA3 -0.399 3.560 3.960 -0.001 0.000 0.260 82 G C 0.962 175.866 174.900 0.007 0.000 0.977 82 G CA 0.655 45.758 45.100 0.005 0.000 0.641 82 G HN 0.737 nan 8.290 nan 0.000 0.533 83 A N 0.426 123.250 122.820 0.007 0.000 1.940 83 A HA 0.233 4.553 4.320 -0.001 0.000 0.219 83 A C 1.559 179.151 177.584 0.013 0.000 1.176 83 A CA 2.100 54.142 52.037 0.009 0.000 0.631 83 A CB -0.451 18.551 19.000 0.004 0.000 0.814 83 A HN 1.777 nan 8.150 nan 0.000 0.446 84 D N -1.687 118.721 120.400 0.013 0.000 2.735 84 D HA -0.181 4.459 4.640 -0.001 0.000 0.235 84 D C 0.867 177.186 176.300 0.032 0.000 1.175 84 D CA 0.966 54.978 54.000 0.020 0.000 0.683 84 D CB -1.118 39.694 40.800 0.019 0.000 1.008 84 D HN 0.614 nan 8.370 nan 0.000 0.416 85 R N -0.328 120.191 120.500 0.031 0.000 2.105 85 R HA -0.132 4.208 4.340 -0.001 0.000 0.239 85 R C 2.234 178.586 176.300 0.087 0.000 1.135 85 R CA 1.685 57.811 56.100 0.042 0.000 0.967 85 R CB -0.092 30.223 30.300 0.025 0.000 0.861 85 R HN 0.311 nan 8.270 nan 0.000 0.442 86 V N 0.066 120.044 119.914 0.107 0.000 2.295 86 V HA -0.166 3.954 4.120 -0.001 0.000 0.246 86 V C 2.411 178.602 176.094 0.162 0.000 1.049 86 V CA 2.125 64.538 62.300 0.188 0.000 1.024 86 V CB -0.961 30.918 31.823 0.094 0.000 0.648 86 V HN 0.547 nan 8.190 nan 0.000 0.447 87 G N -0.201 108.651 108.800 0.087 0.000 2.440 87 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.218 87 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.218 87 G C 1.587 176.530 174.900 0.072 0.000 1.154 87 G CA 0.882 46.023 45.100 0.068 0.000 0.767 87 G HN 0.474 nan 8.290 nan 0.000 0.552 88 L N -0.313 120.948 121.223 0.063 0.000 2.201 88 L HA 0.068 4.408 4.340 -0.001 0.000 0.212 88 L C 2.649 179.549 176.870 0.049 0.000 1.105 88 L CA 0.410 55.279 54.840 0.048 0.000 0.775 88 L CB -0.172 41.908 42.059 0.036 0.000 0.913 88 L HN 0.196 nan 8.230 nan 0.000 0.440 89 L N -1.107 120.160 121.223 0.073 0.000 2.375 89 L HA -0.035 4.305 4.340 -0.001 0.000 0.215 89 L C 3.198 180.127 176.870 0.100 0.000 1.108 89 L CA 0.446 55.304 54.840 0.029 0.000 0.830 89 L CB -0.719 41.291 42.059 -0.081 0.000 0.959 89 L HN 0.165 nan 8.230 nan 0.000 0.457 90 R N 0.490 121.111 120.500 0.202 0.000 2.189 90 R HA -0.277 4.063 4.340 -0.001 0.000 0.252 90 R C 1.528 177.918 176.300 0.150 0.000 1.134 90 R CA 2.565 58.797 56.100 0.220 0.000 0.954 90 R CB -1.664 28.711 30.300 0.125 0.000 0.890 90 R HN 0.389 nan 8.270 nan 0.000 0.443 91 D N -1.532 118.918 120.400 0.084 0.000 2.363 91 D HA 0.359 4.999 4.640 -0.001 0.000 0.214 91 D C 0.957 177.277 176.300 0.034 0.000 1.093 91 D CA 0.809 54.842 54.000 0.056 0.000 0.837 91 D CB 0.739 41.563 40.800 0.040 0.000 0.948 91 D HN 0.582 nan 8.370 nan 0.000 0.507 92 A N 0.122 122.951 122.820 0.015 0.000 2.503 92 A HA 0.339 4.658 4.320 -0.001 0.000 0.263 92 A C 0.267 177.819 177.584 -0.052 0.000 1.258 92 A CA -0.086 51.943 52.037 -0.014 0.000 0.936 92 A CB 0.677 19.666 19.000 -0.018 0.000 1.070 92 A HN -0.002 nan 8.150 nan 0.000 0.522 93 V N 0.718 120.598 119.914 -0.056 0.000 2.483 93 V HA 0.678 4.798 4.120 -0.001 0.000 0.297 93 V C 0.227 176.312 176.094 -0.014 0.000 1.027 93 V CA -0.503 61.736 62.300 -0.102 0.000 0.855 93 V CB 1.044 32.679 31.823 -0.314 0.000 0.995 93 V HN 0.454 nan 8.190 nan 0.000 0.424 94 A N 6.640 129.453 122.820 -0.011 0.000 2.281 94 A HA 0.871 5.190 4.320 -0.001 0.000 0.329 94 A C -1.444 176.153 177.584 0.022 0.000 1.122 94 A CA -1.725 50.322 52.037 0.017 0.000 0.850 94 A CB 0.810 19.817 19.000 0.012 0.000 1.207 94 A HN 0.584 nan 8.150 nan 0.000 0.495 95 P HA -0.224 nan 4.420 nan 0.000 0.219 95 P C 1.042 178.358 177.300 0.026 0.000 1.161 95 P CA 2.577 65.701 63.100 0.040 0.000 0.909 95 P CB -0.252 31.468 31.700 0.034 0.000 0.793 96 D N -1.693 118.717 120.400 0.016 0.000 2.349 96 D HA 0.025 4.665 4.640 -0.001 0.000 0.224 96 D C 0.607 176.906 176.300 -0.002 0.000 1.029 96 D CA 0.434 54.440 54.000 0.009 0.000 0.879 96 D CB -0.884 39.921 40.800 0.009 0.000 0.906 96 D HN 0.177 nan 8.370 nan 0.000 0.528 97 T N 0.700 115.246 114.554 -0.014 0.000 2.834 97 T HA 0.488 4.838 4.350 -0.001 0.000 0.298 97 T C 0.853 175.526 174.700 -0.045 0.000 0.966 97 T CA 0.080 62.159 62.100 -0.034 0.000 1.141 97 T CB 1.348 70.182 68.868 -0.057 0.000 0.905 97 T HN 0.345 nan 8.240 nan 0.000 0.535 98 G N 3.076 111.853 108.800 -0.039 0.000 2.349 98 G HA2 0.484 4.443 3.960 -0.001 0.000 0.281 98 G HA3 0.484 4.443 3.960 -0.001 0.000 0.281 98 G C -0.111 174.751 174.900 -0.064 0.000 1.182 98 G CA -0.656 44.420 45.100 -0.039 0.000 0.899 98 G HN 0.784 nan 8.290 nan 0.000 0.455 99 I N 2.693 123.214 120.570 -0.083 0.000 2.322 99 I HA 0.086 4.256 4.170 -0.001 0.000 0.292 99 I C -0.107 175.971 176.117 -0.065 0.000 1.060 99 I CA -0.435 60.800 61.300 -0.108 0.000 1.309 99 I CB 1.391 39.290 38.000 -0.169 0.000 1.415 99 I HN 0.018 nan 8.210 nan 0.000 0.492 100 V N 8.148 128.029 119.914 -0.054 0.000 2.334 100 V HA 0.276 4.396 4.120 -0.001 0.000 0.267 100 V C 0.205 176.269 176.094 -0.049 0.000 1.040 100 V CA -0.425 61.850 62.300 -0.041 0.000 0.866 100 V CB 0.838 32.648 31.823 -0.022 0.000 1.019 100 V HN 0.488 nan 8.190 nan 0.000 0.468 101 L N 6.757 127.943 121.223 -0.062 0.000 2.264 101 L HA 0.557 4.897 4.340 -0.001 0.000 0.287 101 L C -0.377 176.440 176.870 -0.089 0.000 1.039 101 L CA -0.156 54.641 54.840 -0.071 0.000 0.829 101 L CB 0.988 42.995 42.059 -0.087 0.000 1.211 101 L HN 0.498 nan 8.230 nan 0.000 0.427 102 I N 3.652 124.173 120.570 -0.082 0.000 2.330 102 I HA 0.363 4.532 4.170 -0.001 0.000 0.286 102 I C 0.032 176.095 176.117 -0.090 0.000 1.025 102 I CA 0.023 61.255 61.300 -0.114 0.000 1.197 102 I CB 1.176 39.096 38.000 -0.133 0.000 1.358 102 I HN 0.655 nan 8.210 nan 0.000 0.467 103 S N 3.992 119.622 115.700 -0.117 0.000 2.565 103 S HA 0.480 4.950 4.470 -0.001 0.000 0.269 103 S C -0.873 173.641 174.600 -0.144 0.000 1.153 103 S CA -1.126 57.010 58.200 -0.106 0.000 0.835 103 S CB 1.751 64.900 63.200 -0.085 0.000 1.122 103 S HN 0.387 nan 8.310 nan 0.000 0.462 104 N N 0.514 119.135 118.700 -0.133 0.000 2.371 104 N HA 0.698 5.438 4.740 -0.001 0.000 0.243 104 N C 0.599 176.023 175.510 -0.144 0.000 1.287 104 N CA 1.521 54.481 53.050 -0.150 0.000 0.911 104 N CB 0.601 39.024 38.487 -0.107 0.000 1.142 104 N HN 1.404 nan 8.380 nan 0.000 0.451 105 G N -0.888 107.813 108.800 -0.164 0.000 2.408 105 G HA2 0.020 3.979 3.960 -0.001 0.000 0.682 105 G HA3 0.020 3.979 3.960 -0.001 0.000 0.682 105 G C -1.046 173.695 174.900 -0.265 0.000 1.303 105 G CA -0.602 44.391 45.100 -0.179 0.000 0.966 105 G HN 0.563 nan 8.290 nan 0.000 0.560 106 I N -2.592 117.785 120.570 -0.322 0.000 2.693 106 I HA 0.747 4.917 4.170 -0.001 0.000 0.303 106 I C 0.031 175.943 176.117 -0.342 0.000 1.025 106 I CA -0.733 60.278 61.300 -0.483 0.000 1.086 106 I CB 1.934 39.437 38.000 -0.829 0.000 1.268 106 I HN 0.467 nan 8.210 nan 0.000 0.440 107 D N 2.192 122.398 120.400 -0.322 0.000 2.751 107 D HA -0.196 4.444 4.640 -0.001 0.000 0.233 107 D C 0.733 176.912 176.300 -0.201 0.000 1.149 107 D CA 1.321 55.199 54.000 -0.202 0.000 0.682 107 D CB -0.699 40.026 40.800 -0.124 0.000 1.068 107 D HN 0.752 nan 8.370 nan 0.000 0.429 108 I N -2.921 117.510 120.570 -0.231 0.000 3.059 108 I HA 0.038 4.207 4.170 -0.001 0.000 0.270 108 I C 1.697 177.670 176.117 -0.241 0.000 1.238 108 I CA 0.782 61.963 61.300 -0.199 0.000 1.478 108 I CB 0.022 37.918 38.000 -0.173 0.000 1.097 108 I HN -0.165 nan 8.210 nan 0.000 0.455 109 E N 1.612 121.572 120.200 -0.400 0.000 2.112 109 E HA -0.004 4.345 4.350 -0.001 0.000 0.190 109 E C -0.419 175.920 176.600 -0.434 0.000 0.979 109 E CA 0.888 56.952 56.400 -0.559 0.000 0.814 109 E CB -1.648 27.331 29.700 -1.202 0.000 0.762 109 E HN 0.430 nan 8.360 nan 0.000 0.460 110 P HA -0.204 nan 4.420 nan 0.000 0.216 110 P C 1.160 178.430 177.300 -0.050 0.000 1.150 110 P CA 1.320 64.345 63.100 -0.126 0.000 0.837 110 P CB 0.078 31.759 31.700 -0.032 0.000 0.786 111 E N -0.227 119.938 120.200 -0.058 0.000 2.085 111 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 111 E C 1.662 178.270 176.600 0.013 0.000 0.994 111 E CA 1.370 57.757 56.400 -0.021 0.000 0.801 111 E CB -0.282 29.403 29.700 -0.025 0.000 0.743 111 E HN -0.003 nan 8.360 nan 0.000 0.453 112 V N 1.045 120.971 119.914 0.020 0.000 2.302 112 V HA -0.154 3.965 4.120 -0.001 0.000 0.243 112 V C 2.517 178.717 176.094 0.177 0.000 1.036 112 V CA 1.535 63.911 62.300 0.126 0.000 1.020 112 V CB -0.719 31.144 31.823 0.067 0.000 0.657 112 V HN 0.444 nan 8.190 nan 0.000 0.453 113 A N 0.293 123.164 122.820 0.086 0.000 1.917 113 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 113 A C 2.401 180.060 177.584 0.125 0.000 1.182 113 A CA 2.484 54.602 52.037 0.136 0.000 0.633 113 A CB -0.860 18.241 19.000 0.167 0.000 0.819 113 A HN 0.597 nan 8.150 nan 0.000 0.448 114 A N -0.484 122.381 122.820 0.074 0.000 1.902 114 A HA 0.188 4.507 4.320 -0.001 0.000 0.217 114 A C 2.450 180.020 177.584 -0.023 0.000 1.181 114 A CA 2.046 54.102 52.037 0.032 0.000 0.623 114 A CB -0.878 18.130 19.000 0.014 0.000 0.818 114 A HN 1.123 nan 8.150 nan 0.000 0.443 115 A N -1.827 120.955 122.820 -0.063 0.000 2.067 115 A HA 0.314 4.634 4.320 -0.001 0.000 0.217 115 A C 0.508 177.748 177.584 -0.572 0.000 1.156 115 A CA 0.526 52.377 52.037 -0.309 0.000 0.683 115 A CB -0.275 18.503 19.000 -0.370 0.000 0.808 115 A HN 0.436 nan 8.150 nan 0.000 0.455 116 F N -0.403 119.554 119.950 0.011 0.000 2.523 116 F HA 0.308 4.835 4.527 -0.001 0.000 0.322 116 F C -1.746 174.068 175.800 0.024 0.000 1.361 116 F CA -1.869 56.140 58.000 0.015 0.000 1.151 116 F CB 1.377 40.384 39.000 0.013 0.000 1.391 116 F HN 0.054 nan 8.300 nan 0.000 0.566 117 P HA -0.097 nan 4.420 nan 0.000 0.226 117 P C 0.348 177.706 177.300 0.096 0.000 1.153 117 P CA 1.260 64.420 63.100 0.099 0.000 0.777 117 P CB 0.439 32.171 31.700 0.054 0.000 0.794 118 D N -0.691 119.773 120.400 0.106 0.000 2.363 118 D HA 0.090 4.729 4.640 -0.001 0.000 0.214 118 D C 0.020 176.371 176.300 0.085 0.000 1.093 118 D CA 0.148 54.198 54.000 0.083 0.000 0.837 118 D CB -0.159 40.683 40.800 0.070 0.000 0.948 118 D HN 0.246 nan 8.370 nan 0.000 0.507 119 N N 0.808 119.574 118.700 0.110 0.000 2.405 119 N HA 0.113 4.852 4.740 -0.001 0.000 0.299 119 N C -0.267 175.279 175.510 0.060 0.000 1.075 119 N CA -0.540 52.552 53.050 0.071 0.000 0.884 119 N CB 2.003 40.520 38.487 0.050 0.000 1.194 119 N HN -0.079 nan 8.380 nan 0.000 0.491 120 E N 1.134 121.355 120.200 0.035 0.000 2.415 120 E HA 0.083 4.433 4.350 -0.001 0.000 0.263 120 E C -1.058 175.561 176.600 0.032 0.000 0.995 120 E CA -0.065 56.356 56.400 0.035 0.000 0.915 120 E CB 0.488 30.199 29.700 0.018 0.000 0.951 120 E HN 0.195 nan 8.360 nan 0.000 0.449 121 V N 7.038 126.991 119.914 0.064 0.000 2.409 121 V HA 0.312 4.432 4.120 -0.001 0.000 0.291 121 V C -0.018 176.115 176.094 0.065 0.000 1.020 121 V CA -0.569 61.767 62.300 0.059 0.000 0.848 121 V CB 1.331 33.217 31.823 0.104 0.000 0.990 121 V HN 0.594 nan 8.190 nan 0.000 0.430 122 I N 3.855 124.439 120.570 0.023 0.000 2.354 122 I HA 0.339 4.509 4.170 -0.001 0.000 0.286 122 I C 0.300 176.414 176.117 -0.005 0.000 1.007 122 I CA -0.019 61.292 61.300 0.017 0.000 1.167 122 I CB 1.685 39.686 38.000 0.001 0.000 1.320 122 I HN 0.564 nan 8.210 nan 0.000 0.458 123 S N 4.477 120.182 115.700 0.007 0.000 2.499 123 S HA 0.699 5.169 4.470 -0.001 0.000 0.279 123 S C -0.027 174.537 174.600 -0.060 0.000 1.219 123 S CA -0.470 57.710 58.200 -0.032 0.000 1.062 123 S CB 1.021 64.220 63.200 -0.002 0.000 0.978 123 S HN 0.765 nan 8.310 nan 0.000 0.489 124 G N 3.227 111.963 108.800 -0.107 0.000 2.470 124 G HA2 0.603 4.562 3.960 -0.001 0.000 0.320 124 G HA3 0.603 4.562 3.960 -0.001 0.000 0.320 124 G C -1.631 173.156 174.900 -0.189 0.000 1.245 124 G CA -0.514 44.493 45.100 -0.156 0.000 0.935 124 G HN 0.649 nan 8.290 nan 0.000 0.476 125 L N 2.807 123.910 121.223 -0.200 0.000 2.324 125 L HA 0.753 5.092 4.340 -0.001 0.000 0.274 125 L C 0.378 177.026 176.870 -0.370 0.000 1.012 125 L CA -0.668 53.998 54.840 -0.289 0.000 0.859 125 L CB 0.945 42.876 42.059 -0.213 0.000 1.224 125 L HN 0.661 nan 8.230 nan 0.000 0.429 126 A N 4.459 127.035 122.820 -0.407 0.000 2.306 126 A HA 0.740 5.059 4.320 -0.001 0.000 0.314 126 A C -1.074 176.230 177.584 -0.467 0.000 1.164 126 A CA -0.260 51.616 52.037 -0.269 0.000 0.822 126 A CB 0.209 19.163 19.000 -0.077 0.000 1.130 126 A HN 0.568 nan 8.150 nan 0.000 0.496 127 F N 2.432 122.339 119.950 -0.072 0.000 2.434 127 F HA 0.637 5.163 4.527 -0.000 0.000 0.367 127 F C -0.180 175.586 175.800 -0.057 0.000 1.093 127 F CA -0.277 57.631 58.000 -0.153 0.000 1.085 127 F CB 1.120 39.971 39.000 -0.248 0.000 1.322 127 F HN 0.467 nan 8.300 nan 0.000 0.452 128 I N 0.950 121.562 120.570 0.069 0.000 2.842 128 I HA 0.654 4.824 4.170 -0.001 0.000 0.297 128 I C -1.045 175.095 176.117 0.038 0.000 1.380 128 I CA -0.609 60.734 61.300 0.072 0.000 1.018 128 I CB 2.371 40.331 38.000 -0.065 0.000 1.311 128 I HN 0.551 nan 8.210 nan 0.000 0.439 129 G N 5.778 114.603 108.800 0.042 0.000 2.588 129 G HA2 0.591 4.550 3.960 -0.001 0.000 0.312 129 G HA3 0.591 4.550 3.960 -0.001 0.000 0.312 129 G C -1.793 173.034 174.900 -0.122 0.000 1.257 129 G CA -0.395 44.687 45.100 -0.030 0.000 0.994 129 G HN 0.462 nan 8.290 nan 0.000 0.498 130 V N 2.216 122.047 119.914 -0.138 0.000 3.012 130 V HA 0.887 5.007 4.120 -0.001 0.000 0.307 130 V C -0.745 175.303 176.094 -0.077 0.000 1.166 130 V CA -0.353 61.860 62.300 -0.145 0.000 0.974 130 V CB 2.599 34.265 31.823 -0.262 0.000 1.040 130 V HN 0.753 nan 8.190 nan 0.000 0.428 131 T N 5.202 119.745 114.554 -0.018 0.000 2.916 131 T HA 0.485 4.835 4.350 -0.001 0.000 0.305 131 T C -0.902 173.865 174.700 0.112 0.000 1.119 131 T CA -0.611 61.509 62.100 0.032 0.000 1.008 131 T CB 1.756 70.631 68.868 0.012 0.000 1.129 131 T HN 0.803 nan 8.240 nan 0.000 0.480 132 R N 1.635 122.195 120.500 0.099 0.000 2.196 132 R HA 0.361 4.700 4.340 -0.001 0.000 0.340 132 R C 1.289 177.658 176.300 0.115 0.000 1.043 132 R CA -0.104 56.064 56.100 0.114 0.000 0.883 132 R CB 0.281 30.635 30.300 0.089 0.000 1.078 132 R HN 0.903 nan 8.270 nan 0.000 0.462 133 T N 0.641 115.279 114.554 0.140 0.000 3.044 133 T HA 0.337 4.687 4.350 -0.001 0.000 0.255 133 T C 0.526 175.275 174.700 0.082 0.000 1.073 133 T CA 0.410 62.588 62.100 0.131 0.000 1.125 133 T CB 0.410 69.379 68.868 0.169 0.000 0.908 133 T HN 0.518 nan 8.240 nan 0.000 0.480 134 A N 0.953 123.816 122.820 0.071 0.000 2.601 134 A HA 0.677 4.997 4.320 -0.001 0.000 0.291 134 A C -3.203 174.410 177.584 0.048 0.000 1.075 134 A CA -1.726 50.340 52.037 0.048 0.000 0.671 134 A CB 0.293 19.312 19.000 0.033 0.000 1.277 134 A HN 0.023 nan 8.150 nan 0.000 0.417 135 P HA 0.251 nan 4.420 nan 0.000 0.256 135 P C 0.991 178.307 177.300 0.027 0.000 1.173 135 P CA 2.542 65.661 63.100 0.032 0.000 0.768 135 P CB 0.209 31.922 31.700 0.022 0.000 0.758 136 G N 2.051 110.872 108.800 0.035 0.000 2.153 136 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.252 136 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.252 136 G C -0.159 174.772 174.900 0.052 0.000 0.994 136 G CA -0.267 44.851 45.100 0.030 0.000 0.698 136 G HN 0.536 nan 8.290 nan 0.000 0.521 137 E N 0.124 120.366 120.200 0.070 0.000 2.220 137 E HA 0.528 4.878 4.350 -0.001 0.000 0.256 137 E C -0.266 176.411 176.600 0.129 0.000 0.881 137 E CA -0.616 55.833 56.400 0.082 0.000 0.766 137 E CB 1.669 31.400 29.700 0.053 0.000 1.187 137 E HN 0.213 nan 8.360 nan 0.000 0.419 138 I N 2.014 122.686 120.570 0.170 0.000 2.509 138 I HA 0.353 4.523 4.170 -0.001 0.000 0.293 138 I C -0.536 175.771 176.117 0.317 0.000 1.020 138 I CA -0.795 60.641 61.300 0.227 0.000 1.088 138 I CB 1.546 39.687 38.000 0.236 0.000 1.267 138 I HN 0.503 nan 8.210 nan 0.000 0.430 139 W N 6.940 128.294 121.300 0.089 0.000 2.424 139 W HA 0.312 4.972 4.660 -0.000 0.000 0.318 139 W C -0.524 176.044 176.519 0.081 0.000 1.016 139 W CA -0.892 56.503 57.345 0.083 0.000 1.268 139 W CB 0.380 29.866 29.460 0.043 0.000 1.297 139 W HN 0.532 nan 8.180 nan 0.000 0.428 140 H N 5.754 124.970 119.070 0.242 0.000 2.782 140 H HA 0.126 4.682 4.556 -0.001 0.000 0.285 140 H C 0.358 175.597 175.328 -0.148 0.000 1.093 140 H CA 0.469 56.479 56.048 -0.064 0.000 1.410 140 H CB 0.971 30.754 29.762 0.036 0.000 1.439 140 H HN 0.605 nan 8.280 nan 0.000 0.469 141 Q N 3.363 122.862 119.800 -0.502 0.000 2.396 141 Q HA 0.309 4.649 4.340 -0.001 0.000 0.220 141 Q C -0.389 175.321 176.000 -0.483 0.000 0.900 141 Q CA 0.267 55.720 55.803 -0.583 0.000 0.925 141 Q CB 1.171 29.496 28.738 -0.689 0.000 1.065 141 Q HN 0.669 nan 8.270 nan 0.000 0.535 142 A N -0.871 121.699 122.820 -0.416 0.000 2.605 142 A HA 0.499 4.819 4.320 -0.001 0.000 0.294 142 A C -1.370 176.205 177.584 -0.016 0.000 1.062 142 A CA -0.789 51.084 52.037 -0.274 0.000 0.682 142 A CB 0.394 19.312 19.000 -0.136 0.000 1.278 142 A HN 0.187 nan 8.150 nan 0.000 0.410 143 Y N -0.268 120.021 120.300 -0.019 0.000 2.885 143 Y HA -0.155 4.395 4.550 -0.001 0.000 0.466 143 Y C 1.986 177.980 175.900 0.157 0.000 1.189 143 Y CA 2.043 60.169 58.100 0.043 0.000 2.539 143 Y CB -1.413 37.057 38.460 0.017 0.000 1.224 143 Y HN 2.413 nan 8.280 nan 0.000 0.631 144 G N -1.401 107.584 108.800 0.308 0.000 2.813 144 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.194 144 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.194 144 G C 0.084 175.157 174.900 0.288 0.000 1.010 144 G CA -0.092 45.131 45.100 0.205 0.000 0.771 144 G HN 0.634 nan 8.290 nan 0.000 0.485 145 R N 0.549 121.201 120.500 0.254 0.000 2.583 145 R HA 0.370 4.710 4.340 -0.001 0.000 0.274 145 R C -0.864 175.574 176.300 0.230 0.000 0.998 145 R CA 0.134 56.352 56.100 0.196 0.000 1.081 145 R CB 0.249 30.596 30.300 0.080 0.000 0.940 145 R HN 0.358 nan 8.270 nan 0.000 0.413 146 L N 5.751 127.016 121.223 0.069 0.000 2.376 146 L HA 0.399 4.739 4.340 -0.001 0.000 0.275 146 L C -1.043 175.800 176.870 -0.045 0.000 0.987 146 L CA -0.397 54.374 54.840 -0.114 0.000 0.828 146 L CB 1.850 43.566 42.059 -0.572 0.000 1.249 146 L HN 0.718 nan 8.230 nan 0.000 0.409 147 M N 6.062 125.676 119.600 0.024 0.000 2.264 147 M HA 0.529 5.009 4.480 -0.001 0.000 0.352 147 M C -1.081 175.199 176.300 -0.034 0.000 1.173 147 M CA -0.290 55.027 55.300 0.029 0.000 1.075 147 M CB 1.510 34.174 32.600 0.108 0.000 1.621 147 M HN 0.424 nan 8.290 nan 0.000 0.457 148 L N 1.714 122.929 121.223 -0.013 0.000 2.431 148 L HA 0.945 5.285 4.340 -0.001 0.000 0.266 148 L C -0.222 176.655 176.870 0.012 0.000 0.978 148 L CA -0.594 54.237 54.840 -0.016 0.000 0.822 148 L CB 2.438 44.501 42.059 0.005 0.000 1.310 148 L HN 0.893 nan 8.230 nan 0.000 0.409 149 G N 1.298 110.108 108.800 0.016 0.000 2.677 149 G HA2 0.333 4.293 3.960 -0.001 0.000 0.291 149 G HA3 0.333 4.293 3.960 -0.001 0.000 0.291 149 G C -1.659 173.267 174.900 0.043 0.000 1.435 149 G CA -0.754 44.364 45.100 0.031 0.000 0.826 149 G HN 0.572 nan 8.290 nan 0.000 0.491 150 N N -0.480 118.245 118.700 0.042 0.000 2.492 150 N HA 0.312 5.052 4.740 -0.001 0.000 0.260 150 N C -0.923 174.640 175.510 0.088 0.000 1.215 150 N CA 0.090 53.175 53.050 0.058 0.000 0.923 150 N CB 0.925 39.432 38.487 0.033 0.000 1.092 150 N HN 0.530 nan 8.380 nan 0.000 0.448 151 Y N 2.964 123.264 120.300 0.001 0.000 2.323 151 Y HA 0.363 4.913 4.550 -0.000 0.000 0.331 151 Y C -1.724 174.188 175.900 0.020 0.000 1.092 151 Y CA -2.041 56.062 58.100 0.006 0.000 1.150 151 Y CB 1.381 39.836 38.460 -0.009 0.000 1.200 151 Y HN 0.598 nan 8.280 nan 0.000 0.472 152 P HA 0.208 nan 4.420 nan 0.000 0.233 152 P C -0.481 176.647 177.300 -0.288 0.000 1.167 152 P CA 0.899 63.441 63.100 -0.930 0.000 0.770 152 P CB 0.423 31.715 31.700 -0.680 0.000 0.837 153 G N -2.685 106.037 108.800 -0.130 0.000 2.368 153 G HA2 0.510 4.469 3.960 -0.001 0.000 0.293 153 G HA3 0.510 4.469 3.960 -0.001 0.000 0.293 153 G C -0.755 174.137 174.900 -0.012 0.000 1.467 153 G CA -0.022 45.062 45.100 -0.027 0.000 0.804 153 G HN 0.280 nan 8.290 nan 0.000 0.535 154 G N -2.341 106.464 108.800 0.008 0.000 2.655 154 G HA2 0.391 4.351 3.960 -0.001 0.000 0.680 154 G HA3 0.391 4.351 3.960 -0.001 0.000 0.680 154 G C -1.040 173.869 174.900 0.016 0.000 1.302 154 G CA 0.109 45.214 45.100 0.009 0.000 0.872 154 G HN 1.791 nan 8.290 nan 0.000 0.540 155 V N 1.264 121.187 119.914 0.014 0.000 2.559 155 V HA 0.613 4.733 4.120 -0.001 0.000 0.289 155 V C 0.680 176.781 176.094 0.012 0.000 1.036 155 V CA 0.024 62.333 62.300 0.015 0.000 0.887 155 V CB 1.165 32.998 31.823 0.017 0.000 1.022 155 V HN 1.783 nan 8.190 nan 0.000 0.442 156 S N 2.526 118.233 115.700 0.011 0.000 2.632 156 S HA 0.364 4.834 4.470 -0.001 0.000 0.267 156 S C 0.956 175.560 174.600 0.006 0.000 1.276 156 S CA -0.238 57.967 58.200 0.008 0.000 0.998 156 S CB 1.550 64.756 63.200 0.009 0.000 0.953 156 S HN 0.676 nan 8.310 nan 0.000 0.547 157 E N 0.577 120.779 120.200 0.004 0.000 2.118 157 E HA -0.140 4.210 4.350 -0.001 0.000 0.195 157 E C 2.319 178.918 176.600 -0.002 0.000 0.992 157 E CA 1.301 57.703 56.400 0.003 0.000 0.804 157 E CB -0.086 29.616 29.700 0.004 0.000 0.741 157 E HN 0.548 nan 8.360 nan 0.000 0.458 158 R N 0.004 120.501 120.500 -0.005 0.000 2.081 158 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 158 R C 2.336 178.623 176.300 -0.021 0.000 1.131 158 R CA 1.321 57.411 56.100 -0.016 0.000 0.960 158 R CB -0.401 29.890 30.300 -0.015 0.000 0.856 158 R HN 0.117 nan 8.270 nan 0.000 0.436 159 V N 1.490 121.400 119.914 -0.006 0.000 2.332 159 V HA -0.283 3.837 4.120 -0.001 0.000 0.248 159 V C 1.982 178.078 176.094 0.005 0.000 1.055 159 V CA 1.885 64.187 62.300 0.003 0.000 1.038 159 V CB -0.363 31.468 31.823 0.014 0.000 0.651 159 V HN 0.356 nan 8.190 nan 0.000 0.450 160 K N -0.532 119.869 120.400 0.002 0.000 2.228 160 K HA -0.059 4.261 4.320 -0.001 0.000 0.202 160 K C 2.174 178.769 176.600 -0.008 0.000 1.051 160 K CA 1.426 57.717 56.287 0.006 0.000 0.960 160 K CB -0.347 32.157 32.500 0.007 0.000 0.743 160 K HN 0.430 nan 8.250 nan 0.000 0.458 161 T N 1.934 116.474 114.554 -0.023 0.000 2.737 161 T HA -0.066 4.284 4.350 -0.001 0.000 0.265 161 T C 1.808 176.439 174.700 -0.115 0.000 1.038 161 T CA 0.961 63.037 62.100 -0.040 0.000 1.144 161 T CB -0.176 68.676 68.868 -0.026 0.000 0.866 161 T HN 0.082 nan 8.240 nan 0.000 0.434 162 L N 0.836 121.973 121.223 -0.142 0.000 1.989 162 L HA -0.157 4.183 4.340 -0.001 0.000 0.211 162 L C 3.103 179.894 176.870 -0.132 0.000 1.071 162 L CA 1.480 56.181 54.840 -0.232 0.000 0.749 162 L CB -0.796 41.215 42.059 -0.081 0.000 0.890 162 L HN 0.251 nan 8.230 nan 0.000 0.431 163 A N -0.030 122.818 122.820 0.046 0.000 1.883 163 A HA -0.231 4.089 4.320 -0.001 0.000 0.217 163 A C 2.495 180.131 177.584 0.086 0.000 1.186 163 A CA 2.050 54.172 52.037 0.141 0.000 0.624 163 A CB -0.795 18.258 19.000 0.088 0.000 0.822 163 A HN 0.447 nan 8.150 nan 0.000 0.444 164 A N -0.386 122.441 122.820 0.012 0.000 1.930 164 A HA 0.223 4.542 4.320 -0.001 0.000 0.217 164 A C 2.499 180.071 177.584 -0.019 0.000 1.175 164 A CA 1.920 53.962 52.037 0.009 0.000 0.627 164 A CB -1.000 18.002 19.000 0.003 0.000 0.815 164 A HN 1.069 nan 8.150 nan 0.000 0.443 165 A N -0.530 122.229 122.820 -0.102 0.000 1.873 165 A HA -0.081 4.238 4.320 -0.001 0.000 0.218 165 A C 1.917 179.391 177.584 -0.184 0.000 1.193 165 A CA 1.790 53.721 52.037 -0.177 0.000 0.629 165 A CB -0.882 17.887 19.000 -0.385 0.000 0.826 165 A HN 0.458 nan 8.150 nan 0.000 0.447 166 F N -0.211 119.724 119.950 -0.025 0.000 2.134 166 F HA -0.110 4.417 4.527 -0.001 0.000 0.299 166 F C 2.358 178.157 175.800 -0.001 0.000 1.097 166 F CA 1.643 59.635 58.000 -0.013 0.000 1.264 166 F CB -0.807 38.201 39.000 0.013 0.000 1.001 166 F HN 0.303 nan 8.300 nan 0.000 0.479 167 E N 0.524 120.829 120.200 0.175 0.000 2.058 167 E HA -0.237 4.113 4.350 -0.001 0.000 0.194 167 E C 2.180 178.814 176.600 0.057 0.000 0.997 167 E CA 1.583 58.045 56.400 0.103 0.000 0.801 167 E CB -0.330 29.414 29.700 0.074 0.000 0.746 167 E HN 0.463 nan 8.360 nan 0.000 0.450 168 E N -0.604 119.613 120.200 0.028 0.000 2.110 168 E HA -0.189 4.161 4.350 -0.001 0.000 0.193 168 E C 1.604 178.199 176.600 -0.007 0.000 0.988 168 E CA 0.995 57.396 56.400 0.002 0.000 0.804 168 E CB -0.212 29.479 29.700 -0.016 0.000 0.745 168 E HN 0.319 nan 8.360 nan 0.000 0.458 169 A N -0.075 122.740 122.820 -0.009 0.000 2.239 169 A HA 0.117 4.437 4.320 -0.001 0.000 0.209 169 A C 1.619 179.199 177.584 -0.007 0.000 1.171 169 A CA 1.140 53.155 52.037 -0.038 0.000 0.768 169 A CB -0.467 18.495 19.000 -0.063 0.000 0.790 169 A HN 0.489 nan 8.150 nan 0.000 0.478 170 G N -1.037 107.784 108.800 0.035 0.000 2.144 170 G HA2 -0.191 3.768 3.960 -0.001 0.000 0.218 170 G HA3 -0.191 3.768 3.960 -0.001 0.000 0.218 170 G C 0.127 175.078 174.900 0.086 0.000 0.988 170 G CA 0.223 45.353 45.100 0.049 0.000 0.659 170 G HN 1.350 nan 8.290 nan 0.000 0.522 171 I N -3.206 117.433 120.570 0.115 0.000 3.067 171 I HA 0.776 4.945 4.170 -0.001 0.000 0.312 171 I C -0.793 175.401 176.117 0.128 0.000 1.073 171 I CA -1.538 59.848 61.300 0.144 0.000 1.016 171 I CB 1.415 39.537 38.000 0.203 0.000 1.227 171 I HN -0.195 nan 8.210 nan 0.000 0.456 172 D N 3.281 123.747 120.400 0.110 0.000 2.363 172 D HA 0.336 4.976 4.640 -0.001 0.000 0.263 172 D C 0.106 176.461 176.300 0.093 0.000 1.258 172 D CA 0.469 54.517 54.000 0.080 0.000 0.907 172 D CB 1.113 41.939 40.800 0.044 0.000 1.107 172 D HN 0.850 nan 8.370 nan 0.000 0.495 173 G N 2.388 111.257 108.800 0.115 0.000 2.522 173 G HA2 0.523 4.483 3.960 -0.001 0.000 0.318 173 G HA3 0.523 4.483 3.960 -0.001 0.000 0.318 173 G C -0.153 174.800 174.900 0.088 0.000 1.192 173 G CA -0.550 44.630 45.100 0.134 0.000 0.988 173 G HN 0.428 nan 8.290 nan 0.000 0.480 174 I N 2.465 123.068 120.570 0.055 0.000 2.355 174 I HA 0.415 4.585 4.170 -0.001 0.000 0.288 174 I C 0.662 176.803 176.117 0.039 0.000 0.999 174 I CA -0.757 60.567 61.300 0.040 0.000 1.163 174 I CB 1.966 39.980 38.000 0.024 0.000 1.316 174 I HN 0.494 nan 8.210 nan 0.000 0.454 175 A N 4.429 127.272 122.820 0.039 0.000 2.366 175 A HA 0.592 4.912 4.320 -0.001 0.000 0.272 175 A C 0.052 177.654 177.584 0.030 0.000 1.135 175 A CA -0.098 51.959 52.037 0.034 0.000 0.804 175 A CB 0.675 19.693 19.000 0.030 0.000 1.064 175 A HN 0.639 nan 8.150 nan 0.000 0.499 176 T N 0.882 115.455 114.554 0.031 0.000 2.886 176 T HA 0.343 4.692 4.350 -0.001 0.000 0.292 176 T C 0.545 175.266 174.700 0.036 0.000 1.012 176 T CA -0.539 61.582 62.100 0.035 0.000 0.982 176 T CB 0.955 69.849 68.868 0.042 0.000 1.018 176 T HN 0.626 nan 8.240 nan 0.000 0.451 177 E N 2.794 123.015 120.200 0.035 0.000 2.274 177 E HA -0.028 4.322 4.350 -0.001 0.000 0.194 177 E C 0.346 176.974 176.600 0.047 0.000 0.996 177 E CA 0.509 56.929 56.400 0.034 0.000 0.840 177 E CB 0.220 29.937 29.700 0.028 0.000 0.772 177 E HN 0.455 nan 8.360 nan 0.000 0.491 178 N N 0.677 119.415 118.700 0.064 0.000 2.791 178 N HA 0.058 4.798 4.740 -0.001 0.000 0.265 178 N C 0.406 175.971 175.510 0.092 0.000 1.580 178 N CA -0.114 52.994 53.050 0.097 0.000 0.809 178 N CB 0.342 38.905 38.487 0.127 0.000 1.178 178 N HN -0.035 nan 8.380 nan 0.000 0.499 179 I N 0.853 121.465 120.570 0.069 0.000 2.361 179 I HA -0.154 4.016 4.170 -0.001 0.000 0.251 179 I C 1.716 177.853 176.117 0.033 0.000 1.133 179 I CA 1.723 63.054 61.300 0.052 0.000 1.413 179 I CB -0.075 37.954 38.000 0.047 0.000 1.073 179 I HN 0.289 nan 8.210 nan 0.000 0.424 180 T N -0.386 114.179 114.554 0.019 0.000 2.777 180 T HA -0.139 4.211 4.350 -0.001 0.000 0.266 180 T C 1.809 176.510 174.700 0.001 0.000 1.040 180 T CA 1.990 64.034 62.100 -0.094 0.000 1.141 180 T CB -0.444 68.240 68.868 -0.308 0.000 0.868 180 T HN 0.369 nan 8.240 nan 0.000 0.444 181 T N 2.068 116.709 114.554 0.144 0.000 2.746 181 T HA -0.050 4.300 4.350 -0.001 0.000 0.267 181 T C 2.390 177.217 174.700 0.212 0.000 1.039 181 T CA 1.164 63.438 62.100 0.290 0.000 1.142 181 T CB -0.571 68.474 68.868 0.295 0.000 0.866 181 T HN 0.423 nan 8.240 nan 0.000 0.444 182 A N 1.805 124.705 122.820 0.133 0.000 1.917 182 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 182 A C 2.385 180.022 177.584 0.088 0.000 1.182 182 A CA 1.595 53.700 52.037 0.113 0.000 0.633 182 A CB -0.529 18.526 19.000 0.092 0.000 0.819 182 A HN 0.398 nan 8.150 nan 0.000 0.448 183 R N -1.917 118.586 120.500 0.005 0.000 2.081 183 R HA -0.189 4.151 4.340 -0.001 0.000 0.235 183 R C 2.090 178.327 176.300 -0.105 0.000 1.131 183 R CA 1.672 57.702 56.100 -0.117 0.000 0.960 183 R CB -0.379 29.759 30.300 -0.269 0.000 0.856 183 R HN 0.782 nan 8.270 nan 0.000 0.436 184 W N 1.165 122.462 121.300 -0.006 0.000 2.338 184 W HA -0.187 4.473 4.660 -0.000 0.000 0.304 184 W C 2.529 179.073 176.519 0.042 0.000 1.212 184 W CA 0.838 58.192 57.345 0.015 0.000 1.264 184 W CB -0.203 29.273 29.460 0.026 0.000 1.142 184 W HN 0.241 nan 8.180 nan 0.000 0.512 185 Q N 0.741 120.709 119.800 0.281 0.000 2.096 185 Q HA -0.261 4.079 4.340 -0.001 0.000 0.204 185 Q C 2.232 178.345 176.000 0.188 0.000 0.982 185 Q CA 1.723 57.648 55.803 0.203 0.000 0.850 185 Q CB -0.217 28.616 28.738 0.158 0.000 0.901 185 Q HN 0.202 nan 8.270 nan 0.000 0.422 186 K N -0.451 120.044 120.400 0.158 0.000 2.148 186 K HA -0.151 4.169 4.320 -0.001 0.000 0.204 186 K C 2.148 178.846 176.600 0.164 0.000 1.050 186 K CA 1.157 57.535 56.287 0.151 0.000 0.942 186 K CB -0.294 32.235 32.500 0.048 0.000 0.724 186 K HN 0.306 nan 8.250 nan 0.000 0.446 187 C N 0.419 119.788 119.300 0.114 0.000 2.422 187 C HA -0.055 4.405 4.460 -0.001 0.000 0.279 187 C C 2.373 177.460 174.990 0.162 0.000 1.305 187 C CA 0.600 59.677 59.018 0.098 0.000 1.757 187 C CB -0.734 27.022 27.740 0.027 0.000 1.962 187 C HN 0.340 nan 8.230 nan 0.000 0.499 188 V N -0.618 119.417 119.914 0.202 0.000 2.324 188 V HA -0.286 3.834 4.120 -0.001 0.000 0.250 188 V C 2.067 178.258 176.094 0.163 0.000 1.060 188 V CA 2.649 65.046 62.300 0.161 0.000 1.042 188 V CB -0.788 31.132 31.823 0.162 0.000 0.650 188 V HN 0.848 nan 8.190 nan 0.000 0.450 189 W N 0.524 121.872 121.300 0.079 0.000 2.488 189 W HA -0.031 4.629 4.660 -0.001 0.000 0.304 189 W C 2.443 179.053 176.519 0.153 0.000 1.175 189 W CA 1.243 58.679 57.345 0.151 0.000 1.365 189 W CB -0.192 29.348 29.460 0.132 0.000 1.131 189 W HN 0.184 nan 8.180 nan 0.000 0.520 190 N N 0.473 119.460 118.700 0.478 0.000 2.120 190 N HA -0.159 4.580 4.740 -0.001 0.000 0.188 190 N C 1.640 177.201 175.510 0.084 0.000 1.024 190 N CA 2.191 55.445 53.050 0.340 0.000 0.852 190 N CB -1.013 37.598 38.487 0.206 0.000 1.003 190 N HN 0.191 nan 8.380 nan 0.000 0.424 191 A N -0.182 122.653 122.820 0.025 0.000 2.119 191 A HA 0.242 4.561 4.320 -0.001 0.000 0.217 191 A C 2.104 179.593 177.584 -0.157 0.000 1.153 191 A CA 1.475 53.487 52.037 -0.041 0.000 0.692 191 A CB -0.390 18.604 19.000 -0.011 0.000 0.799 191 A HN 0.322 nan 8.150 nan 0.000 0.458 192 A N -0.863 121.783 122.820 -0.291 0.000 1.859 192 A HA 0.289 4.609 4.320 -0.001 0.000 0.212 192 A C 1.774 179.003 177.584 -0.591 0.000 1.238 192 A CA 1.037 52.747 52.037 -0.545 0.000 0.613 192 A CB -0.663 17.853 19.000 -0.806 0.000 0.904 192 A HN 0.369 nan 8.150 nan 0.000 0.457 193 F N 1.056 120.684 119.950 -0.536 0.000 2.259 193 F HA -0.095 4.432 4.527 -0.001 0.000 0.298 193 F C 2.187 177.835 175.800 -0.253 0.000 1.088 193 F CA 1.379 59.056 58.000 -0.538 0.000 1.358 193 F CB -0.527 37.804 39.000 -1.115 0.000 1.040 193 F HN 0.195 nan 8.300 nan 0.000 0.505 194 N N 0.665 119.367 118.700 0.002 0.000 2.039 194 N HA -0.116 4.624 4.740 -0.001 0.000 0.193 194 N C -0.788 174.717 175.510 -0.009 0.000 1.044 194 N CA 1.653 54.740 53.050 0.060 0.000 0.847 194 N CB -1.865 36.680 38.487 0.098 0.000 1.030 194 N HN 0.154 nan 8.380 nan 0.000 0.422 195 P HA -0.007 nan 4.420 nan 0.000 0.220 195 P C 1.107 178.364 177.300 -0.072 0.000 1.152 195 P CA 0.786 63.848 63.100 -0.064 0.000 0.812 195 P CB 0.148 31.821 31.700 -0.045 0.000 0.792 196 L N 0.882 122.054 121.223 -0.085 0.000 2.131 196 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 196 L C 2.771 179.631 176.870 -0.017 0.000 1.092 196 L CA 2.153 56.965 54.840 -0.048 0.000 0.759 196 L CB -2.028 39.970 42.059 -0.101 0.000 0.903 196 L HN 0.096 nan 8.230 nan 0.000 0.435 197 S N -1.648 114.049 115.700 -0.004 0.000 2.382 197 S HA -0.128 4.341 4.470 -0.001 0.000 0.228 197 S C 1.954 176.536 174.600 -0.031 0.000 1.027 197 S CA 1.336 59.547 58.200 0.020 0.000 0.991 197 S CB -0.784 62.450 63.200 0.058 0.000 0.823 197 S HN 0.176 nan 8.310 nan 0.000 0.469 198 V N 1.664 121.510 119.914 -0.114 0.000 2.379 198 V HA 0.095 4.214 4.120 -0.001 0.000 0.243 198 V C 2.526 178.443 176.094 -0.295 0.000 1.035 198 V CA 1.306 63.423 62.300 -0.304 0.000 1.035 198 V CB -0.707 30.844 31.823 -0.453 0.000 0.673 198 V HN 0.424 nan 8.190 nan 0.000 0.457 199 L N 1.024 122.136 121.223 -0.185 0.000 2.191 199 L HA -0.121 4.219 4.340 -0.001 0.000 0.212 199 L C 2.473 179.310 176.870 -0.055 0.000 1.103 199 L CA 1.667 56.436 54.840 -0.118 0.000 0.769 199 L CB -0.547 41.474 42.059 -0.063 0.000 0.908 199 L HN 0.530 nan 8.230 nan 0.000 0.438 200 S N -0.698 114.985 115.700 -0.029 0.000 2.607 200 S HA 0.081 4.550 4.470 -0.001 0.000 0.224 200 S C 1.507 176.118 174.600 0.017 0.000 0.969 200 S CA 0.383 58.585 58.200 0.004 0.000 0.927 200 S CB 0.049 63.263 63.200 0.024 0.000 0.772 200 S HN 0.541 nan 8.310 nan 0.000 0.533 201 G N 0.371 109.180 108.800 0.015 0.000 2.137 201 G HA2 0.175 4.134 3.960 -0.001 0.000 0.237 201 G HA3 0.175 4.134 3.960 -0.001 0.000 0.237 201 G C 0.791 175.745 174.900 0.090 0.000 1.002 201 G CA -0.010 45.135 45.100 0.074 0.000 0.702 201 G HN 1.882 nan 8.290 nan 0.000 0.515 202 G N -1.443 107.398 108.800 0.068 0.000 2.181 202 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.152 202 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.152 202 G C 0.246 175.179 174.900 0.054 0.000 1.026 202 G CA 0.037 45.182 45.100 0.075 0.000 0.699 202 G HN 1.189 nan 8.290 nan 0.000 0.497 203 L N 0.934 122.187 121.223 0.050 0.000 2.436 203 L HA 0.436 4.775 4.340 -0.001 0.000 0.265 203 L C 1.055 177.962 176.870 0.061 0.000 1.168 203 L CA -0.335 54.538 54.840 0.055 0.000 0.815 203 L CB 0.428 42.524 42.059 0.061 0.000 1.109 203 L HN 0.521 nan 8.230 nan 0.000 0.462 204 D N -1.274 119.162 120.400 0.061 0.000 2.383 204 D HA 0.065 4.705 4.640 -0.001 0.000 0.248 204 D C 1.137 177.492 176.300 0.093 0.000 1.170 204 D CA -0.120 53.922 54.000 0.069 0.000 0.977 204 D CB 0.592 41.428 40.800 0.061 0.000 1.120 204 D HN 0.686 nan 8.370 nan 0.000 0.481 205 T N -1.194 113.416 114.554 0.092 0.000 2.759 205 T HA -0.244 4.106 4.350 -0.001 0.000 0.269 205 T C 1.672 176.382 174.700 0.016 0.000 1.042 205 T CA 0.907 63.002 62.100 -0.009 0.000 1.140 205 T CB -0.378 68.398 68.868 -0.154 0.000 0.864 205 T HN 0.282 nan 8.240 nan 0.000 0.455 206 L N 1.529 122.778 121.223 0.044 0.000 2.109 206 L HA 0.079 4.419 4.340 -0.001 0.000 0.207 206 L C 2.012 178.938 176.870 0.093 0.000 1.086 206 L CA 1.679 56.556 54.840 0.062 0.000 0.760 206 L CB -0.777 41.337 42.059 0.091 0.000 0.910 206 L HN 0.086 nan 8.230 nan 0.000 0.437 207 D N -0.480 119.974 120.400 0.090 0.000 2.144 207 D HA -0.166 4.473 4.640 -0.001 0.000 0.199 207 D C 2.318 178.676 176.300 0.097 0.000 0.984 207 D CA 1.484 55.538 54.000 0.089 0.000 0.834 207 D CB -0.014 40.830 40.800 0.074 0.000 0.955 207 D HN 0.374 nan 8.370 nan 0.000 0.465 208 I N 0.147 120.786 120.570 0.116 0.000 2.142 208 I HA -0.239 3.930 4.170 -0.001 0.000 0.240 208 I C 2.342 178.523 176.117 0.107 0.000 1.078 208 I CA 0.643 62.017 61.300 0.124 0.000 1.343 208 I CB -0.129 37.982 38.000 0.185 0.000 1.046 208 I HN 0.010 nan 8.210 nan 0.000 0.405 209 L N 0.610 121.912 121.223 0.132 0.000 2.109 209 L HA -0.149 4.191 4.340 -0.001 0.000 0.207 209 L C 2.703 179.594 176.870 0.035 0.000 1.086 209 L CA 2.045 56.898 54.840 0.022 0.000 0.760 209 L CB -0.543 41.442 42.059 -0.123 0.000 0.910 209 L HN 0.330 nan 8.230 nan 0.000 0.437 210 S N -2.346 113.428 115.700 0.124 0.000 2.428 210 S HA -0.147 4.323 4.470 -0.001 0.000 0.230 210 S C 1.830 176.532 174.600 0.170 0.000 1.014 210 S CA 1.214 59.570 58.200 0.259 0.000 0.957 210 S CB -1.121 62.239 63.200 0.268 0.000 0.784 210 S HN 0.655 nan 8.310 nan 0.000 0.499 211 T N -2.492 112.133 114.554 0.118 0.000 3.037 211 T HA 0.234 4.583 4.350 -0.001 0.000 0.252 211 T C 0.903 175.651 174.700 0.080 0.000 1.073 211 T CA -0.062 62.091 62.100 0.088 0.000 1.091 211 T CB 0.041 68.951 68.868 0.071 0.000 0.935 211 T HN 0.248 nan 8.240 nan 0.000 0.488 212 Q N 0.631 120.484 119.800 0.087 0.000 2.366 212 Q HA 0.324 4.664 4.340 -0.001 0.000 0.356 212 Q C 0.679 176.728 176.000 0.082 0.000 0.866 212 Q CA -0.105 55.758 55.803 0.100 0.000 1.109 212 Q CB 1.026 29.854 28.738 0.150 0.000 1.361 212 Q HN 0.688 nan 8.270 nan 0.000 0.404 213 E N 0.674 120.917 120.200 0.073 0.000 2.085 213 E HA -0.179 4.171 4.350 -0.001 0.000 0.194 213 E C 1.632 178.245 176.600 0.021 0.000 0.994 213 E CA 1.555 57.982 56.400 0.045 0.000 0.801 213 E CB 0.149 29.922 29.700 0.121 0.000 0.743 213 E HN 0.565 nan 8.360 nan 0.000 0.453 214 G N 0.490 109.321 108.800 0.052 0.000 2.440 214 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.218 214 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.218 214 G C 1.321 176.248 174.900 0.044 0.000 1.154 214 G CA 0.794 45.919 45.100 0.041 0.000 0.767 214 G HN 0.368 nan 8.290 nan 0.000 0.552 215 F N 1.380 121.266 119.950 -0.107 0.000 2.128 215 F HA 0.001 4.528 4.527 -0.001 0.000 0.295 215 F C 2.671 178.338 175.800 -0.222 0.000 1.100 215 F CA 0.876 58.787 58.000 -0.149 0.000 1.260 215 F CB -0.553 38.395 39.000 -0.087 0.000 1.009 215 F HN 0.006 nan 8.300 nan 0.000 0.476 216 V N 1.227 120.941 119.914 -0.333 0.000 2.287 216 V HA -0.333 3.787 4.120 -0.001 0.000 0.248 216 V C 2.589 178.444 176.094 -0.398 0.000 1.053 216 V CA 2.380 64.361 62.300 -0.533 0.000 1.027 216 V CB -0.727 30.790 31.823 -0.511 0.000 0.646 216 V HN 0.272 nan 8.190 nan 0.000 0.447 217 R N -0.032 120.327 120.500 -0.234 0.000 2.081 217 R HA -0.130 4.210 4.340 -0.001 0.000 0.235 217 R C 2.460 178.635 176.300 -0.207 0.000 1.131 217 R CA 1.472 57.472 56.100 -0.167 0.000 0.960 217 R CB -0.653 29.597 30.300 -0.085 0.000 0.856 217 R HN 0.547 nan 8.270 nan 0.000 0.436 218 A N 1.306 123.962 122.820 -0.274 0.000 1.908 218 A HA -0.176 4.144 4.320 -0.001 0.000 0.218 218 A C 2.160 179.513 177.584 -0.386 0.000 1.181 218 A CA 1.379 53.179 52.037 -0.396 0.000 0.627 218 A CB -0.540 18.014 19.000 -0.743 0.000 0.818 218 A HN 0.194 nan 8.150 nan 0.000 0.445 219 I N -0.862 119.450 120.570 -0.429 0.000 2.142 219 I HA -0.326 3.843 4.170 -0.001 0.000 0.240 219 I C 2.789 178.783 176.117 -0.205 0.000 1.078 219 I CA 1.757 62.864 61.300 -0.322 0.000 1.343 219 I CB -0.363 37.350 38.000 -0.477 0.000 1.046 219 I HN 0.341 nan 8.210 nan 0.000 0.405 220 M N -0.270 119.198 119.600 -0.220 0.000 2.108 220 M HA -0.239 4.241 4.480 -0.001 0.000 0.261 220 M C 2.412 178.670 176.300 -0.071 0.000 1.066 220 M CA 1.655 56.881 55.300 -0.122 0.000 1.107 220 M CB -0.419 32.112 32.600 -0.114 0.000 1.356 220 M HN 0.265 nan 8.290 nan 0.000 0.406 221 Q N 0.275 120.022 119.800 -0.089 0.000 2.119 221 Q HA -0.155 4.185 4.340 -0.001 0.000 0.201 221 Q C 1.774 177.745 176.000 -0.048 0.000 0.972 221 Q CA 1.445 57.212 55.803 -0.060 0.000 0.847 221 Q CB -0.375 28.325 28.738 -0.062 0.000 0.903 221 Q HN 0.641 nan 8.270 nan 0.000 0.433 222 E N 0.325 120.495 120.200 -0.048 0.000 2.051 222 E HA -0.155 4.195 4.350 -0.001 0.000 0.192 222 E C 2.066 178.653 176.600 -0.022 0.000 0.991 222 E CA 0.720 57.108 56.400 -0.019 0.000 0.799 222 E CB -0.023 29.685 29.700 0.014 0.000 0.748 222 E HN 0.226 nan 8.360 nan 0.000 0.449 223 I N 1.032 121.601 120.570 -0.002 0.000 2.208 223 I HA -0.279 3.890 4.170 -0.001 0.000 0.245 223 I C 2.576 178.680 176.117 -0.022 0.000 1.097 223 I CA 1.399 62.732 61.300 0.055 0.000 1.363 223 I CB -0.922 37.152 38.000 0.124 0.000 1.051 223 I HN 0.132 nan 8.210 nan 0.000 0.413 224 R N 1.125 121.609 120.500 -0.027 0.000 2.081 224 R HA -0.153 4.186 4.340 -0.001 0.000 0.235 224 R C 2.364 178.592 176.300 -0.120 0.000 1.131 224 R CA 1.712 57.778 56.100 -0.057 0.000 0.960 224 R CB -0.139 30.146 30.300 -0.026 0.000 0.856 224 R HN 0.308 nan 8.270 nan 0.000 0.436 225 A N 0.264 123.023 122.820 -0.102 0.000 1.902 225 A HA -0.087 4.232 4.320 -0.001 0.000 0.217 225 A C 2.252 179.730 177.584 -0.177 0.000 1.181 225 A CA 1.569 53.539 52.037 -0.112 0.000 0.623 225 A CB -0.491 18.469 19.000 -0.067 0.000 0.818 225 A HN 0.230 nan 8.150 nan 0.000 0.443 226 V N -0.071 119.713 119.914 -0.217 0.000 2.343 226 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 226 V C 3.039 178.737 176.094 -0.659 0.000 1.051 226 V CA 1.851 63.957 62.300 -0.322 0.000 1.036 226 V CB -1.319 30.370 31.823 -0.222 0.000 0.654 226 V HN 0.615 nan 8.190 nan 0.000 0.451 227 A N 0.264 122.543 122.820 -0.902 0.000 1.883 227 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 227 A C 2.472 179.728 177.584 -0.548 0.000 1.186 227 A CA 2.295 53.616 52.037 -1.193 0.000 0.624 227 A CB -0.949 17.570 19.000 -0.801 0.000 0.822 227 A HN 0.578 nan 8.150 nan 0.000 0.444 228 A N -0.176 122.450 122.820 -0.323 0.000 1.883 228 A HA 0.085 4.405 4.320 -0.001 0.000 0.217 228 A C 2.482 179.961 177.584 -0.176 0.000 1.186 228 A CA 2.367 54.287 52.037 -0.196 0.000 0.624 228 A CB -1.063 17.857 19.000 -0.134 0.000 0.822 228 A HN 1.194 nan 8.150 nan 0.000 0.444 229 A N -0.570 122.140 122.820 -0.184 0.000 2.067 229 A HA -0.096 4.224 4.320 -0.001 0.000 0.219 229 A C 1.673 179.194 177.584 -0.105 0.000 1.158 229 A CA 1.250 53.212 52.037 -0.127 0.000 0.661 229 A CB -0.453 18.482 19.000 -0.108 0.000 0.801 229 A HN 0.582 nan 8.150 nan 0.000 0.452 230 N N -0.598 118.018 118.700 -0.141 0.000 2.314 230 N HA 0.129 4.869 4.740 -0.001 0.000 0.200 230 N C 0.948 176.472 175.510 0.024 0.000 1.135 230 N CA 0.815 53.851 53.050 -0.023 0.000 0.835 230 N CB 0.387 38.890 38.487 0.027 0.000 0.989 230 N HN 0.589 nan 8.380 nan 0.000 0.478 231 G N 1.113 109.848 108.800 -0.109 0.000 2.136 231 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.242 231 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.242 231 G C -0.112 174.482 174.900 -0.510 0.000 0.989 231 G CA -0.133 44.826 45.100 -0.236 0.000 0.682 231 G HN 0.550 nan 8.290 nan 0.000 0.522 232 H N 0.493 119.497 119.070 -0.111 0.000 2.355 232 H HA 0.234 4.790 4.556 -0.000 0.000 0.232 232 H C -2.406 172.847 175.328 -0.124 0.000 1.422 232 H CA -0.961 55.044 56.048 -0.072 0.000 1.261 232 H CB 1.234 31.014 29.762 0.029 0.000 1.595 232 H HN 0.357 nan 8.280 nan 0.000 0.529 233 P HA 0.038 nan 4.420 nan 0.000 0.269 233 P C 0.244 177.540 177.300 -0.008 0.000 1.209 233 P CA 0.063 63.124 63.100 -0.065 0.000 0.776 233 P CB 1.629 33.289 31.700 -0.067 0.000 0.876 234 L N 3.034 124.254 121.223 -0.005 0.000 2.331 234 L HA 0.541 4.880 4.340 -0.001 0.000 0.268 234 L C -2.018 174.864 176.870 0.019 0.000 1.015 234 L CA -2.636 52.223 54.840 0.031 0.000 0.807 234 L CB 0.617 42.705 42.059 0.048 0.000 1.293 234 L HN 0.189 nan 8.230 nan 0.000 0.451 235 P HA 0.010 nan 4.420 nan 0.000 0.269 235 P C 0.300 177.609 177.300 0.015 0.000 1.209 235 P CA -0.160 62.952 63.100 0.020 0.000 0.776 235 P CB 0.620 32.335 31.700 0.025 0.000 0.876 236 E N 1.920 122.125 120.200 0.008 0.000 2.160 236 E HA -0.269 4.080 4.350 -0.001 0.000 0.195 236 E C 0.742 177.349 176.600 0.012 0.000 0.991 236 E CA 1.533 57.936 56.400 0.006 0.000 0.810 236 E CB -0.055 29.647 29.700 0.003 0.000 0.742 236 E HN 0.514 nan 8.360 nan 0.000 0.466 237 D N 0.161 120.571 120.400 0.017 0.000 2.349 237 D HA -0.117 4.523 4.640 -0.001 0.000 0.224 237 D C 1.720 178.039 176.300 0.033 0.000 1.029 237 D CA 0.002 54.016 54.000 0.023 0.000 0.879 237 D CB -0.193 40.620 40.800 0.022 0.000 0.906 237 D HN 0.259 nan 8.370 nan 0.000 0.528 238 I N 0.416 121.008 120.570 0.036 0.000 2.286 238 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 238 I C 1.878 178.032 176.117 0.062 0.000 1.115 238 I CA 0.885 62.216 61.300 0.052 0.000 1.392 238 I CB -0.065 37.970 38.000 0.059 0.000 1.065 238 I HN -0.053 nan 8.210 nan 0.000 0.418 239 V N 0.671 120.613 119.914 0.046 0.000 2.323 239 V HA -0.173 3.947 4.120 -0.001 0.000 0.244 239 V C 2.524 178.652 176.094 0.057 0.000 1.041 239 V CA 1.668 63.993 62.300 0.043 0.000 1.025 239 V CB -0.879 30.953 31.823 0.014 0.000 0.656 239 V HN 0.348 nan 8.190 nan 0.000 0.451 240 E N 0.360 120.591 120.200 0.051 0.000 2.085 240 E HA -0.215 4.135 4.350 -0.001 0.000 0.194 240 E C 2.216 178.862 176.600 0.078 0.000 0.994 240 E CA 1.132 57.570 56.400 0.063 0.000 0.801 240 E CB -0.287 29.443 29.700 0.049 0.000 0.743 240 E HN 0.513 nan 8.360 nan 0.000 0.453 241 K N 0.560 121.001 120.400 0.067 0.000 2.026 241 K HA -0.072 4.248 4.320 -0.001 0.000 0.208 241 K C 1.925 178.579 176.600 0.090 0.000 1.048 241 K CA 0.701 57.027 56.287 0.066 0.000 0.929 241 K CB -0.103 32.425 32.500 0.047 0.000 0.713 241 K HN 0.088 nan 8.250 nan 0.000 0.439 242 N N 0.646 119.418 118.700 0.119 0.000 2.104 242 N HA -0.148 4.592 4.740 -0.001 0.000 0.190 242 N C 1.896 177.525 175.510 0.200 0.000 1.024 242 N CA 1.122 54.291 53.050 0.199 0.000 0.853 242 N CB -0.117 38.530 38.487 0.267 0.000 1.008 242 N HN -0.031 nan 8.380 nan 0.000 0.424 243 V N 1.654 121.654 119.914 0.144 0.000 2.307 243 V HA -0.176 3.943 4.120 -0.001 0.000 0.245 243 V C 2.504 178.702 176.094 0.173 0.000 1.045 243 V CA 1.816 64.185 62.300 0.115 0.000 1.024 243 V CB -0.886 31.008 31.823 0.118 0.000 0.651 243 V HN 0.271 nan 8.190 nan 0.000 0.449 244 A N -0.564 122.370 122.820 0.190 0.000 1.902 244 A HA -0.229 4.091 4.320 -0.001 0.000 0.217 244 A C 2.570 180.255 177.584 0.169 0.000 1.181 244 A CA 2.231 54.395 52.037 0.210 0.000 0.623 244 A CB -0.814 18.263 19.000 0.128 0.000 0.818 244 A HN 0.484 nan 8.150 nan 0.000 0.443 245 S N -0.977 114.789 115.700 0.110 0.000 2.368 245 S HA -0.137 4.333 4.470 -0.001 0.000 0.225 245 S C 2.016 176.650 174.600 0.058 0.000 1.030 245 S CA 2.204 60.441 58.200 0.061 0.000 0.999 245 S CB -0.574 62.639 63.200 0.021 0.000 0.844 245 S HN 0.602 nan 8.310 nan 0.000 0.459 246 T N 0.322 114.921 114.554 0.074 0.000 2.857 246 T HA 0.011 4.361 4.350 -0.001 0.000 0.266 246 T C 1.345 176.050 174.700 0.009 0.000 1.048 246 T CA 1.249 63.357 62.100 0.013 0.000 1.139 246 T CB -0.492 68.367 68.868 -0.014 0.000 0.874 246 T HN 0.559 nan 8.240 nan 0.000 0.455 247 Y N 1.244 121.580 120.300 0.059 0.000 2.274 247 Y HA -0.104 4.446 4.550 -0.001 0.000 0.290 247 Y C 2.383 178.303 175.900 0.033 0.000 1.145 247 Y CA 0.460 58.590 58.100 0.050 0.000 1.203 247 Y CB 0.127 38.617 38.460 0.052 0.000 0.984 247 Y HN -0.032 nan 8.280 nan 0.000 0.533 248 K N -0.169 120.339 120.400 0.180 0.000 2.361 248 K HA 0.036 4.356 4.320 -0.001 0.000 0.196 248 K C 0.529 177.166 176.600 0.062 0.000 1.039 248 K CA 0.232 56.580 56.287 0.102 0.000 1.001 248 K CB -0.205 32.340 32.500 0.074 0.000 0.795 248 K HN 0.316 nan 8.250 nan 0.000 0.495 249 M N 2.384 122.012 119.600 0.045 0.000 2.238 249 M HA 0.132 4.612 4.480 -0.001 0.000 0.347 249 M C -2.191 174.139 176.300 0.049 0.000 1.173 249 M CA -1.610 53.703 55.300 0.021 0.000 1.147 249 M CB 0.711 33.289 32.600 -0.037 0.000 1.547 249 M HN -0.216 nan 8.290 nan 0.000 0.455 250 P HA 0.136 nan 4.420 nan 0.000 0.267 250 P C -2.551 174.812 177.300 0.105 0.000 1.200 250 P CA -0.507 62.636 63.100 0.072 0.000 0.772 250 P CB -0.410 31.327 31.700 0.063 0.000 0.855 251 P HA -0.049 nan 4.420 nan 0.000 0.261 251 P C -1.155 176.243 177.300 0.164 0.000 1.173 251 P CA 0.746 63.913 63.100 0.111 0.000 0.760 251 P CB -0.035 31.711 31.700 0.077 0.000 0.783 252 Y N 2.408 122.722 120.300 0.023 0.000 2.477 252 Y HA 0.425 4.975 4.550 -0.000 0.000 0.347 252 Y C -0.227 175.706 175.900 0.055 0.000 0.981 252 Y CA -1.253 56.870 58.100 0.037 0.000 1.033 252 Y CB 1.954 40.439 38.460 0.043 0.000 1.245 252 Y HN 0.138 nan 8.280 nan 0.000 0.455 253 K N 5.077 125.125 120.400 -0.588 0.000 2.263 253 K HA 0.311 4.631 4.320 -0.001 0.000 0.272 253 K C -0.315 175.886 176.600 -0.664 0.000 1.033 253 K CA -0.451 55.575 56.287 -0.435 0.000 0.884 253 K CB 0.682 33.021 32.500 -0.269 0.000 1.107 253 K HN 0.849 nan 8.250 nan 0.000 0.460 254 T N 0.724 115.164 114.554 -0.190 0.000 2.802 254 T HA -0.020 4.330 4.350 -0.001 0.000 0.305 254 T C 1.429 176.139 174.700 0.016 0.000 1.053 254 T CA 0.106 62.256 62.100 0.083 0.000 1.058 254 T CB 1.214 70.249 68.868 0.278 0.000 0.988 254 T HN 0.635 nan 8.240 nan 0.000 0.539 255 S N 2.103 117.863 115.700 0.101 0.000 2.402 255 S HA -0.162 4.307 4.470 -0.001 0.000 0.229 255 S C 2.137 176.771 174.600 0.057 0.000 1.021 255 S CA 1.030 59.262 58.200 0.054 0.000 0.974 255 S CB -0.782 62.456 63.200 0.063 0.000 0.800 255 S HN 0.732 nan 8.310 nan 0.000 0.484 256 M N 0.380 120.028 119.600 0.079 0.000 2.117 256 M HA -0.012 4.468 4.480 -0.001 0.000 0.262 256 M C 2.092 178.443 176.300 0.086 0.000 1.065 256 M CA 1.413 56.754 55.300 0.069 0.000 1.114 256 M CB -0.258 32.374 32.600 0.052 0.000 1.361 256 M HN 0.443 nan 8.290 nan 0.000 0.408 257 L N -0.123 121.145 121.223 0.075 0.000 2.056 257 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 257 L C 2.095 179.033 176.870 0.113 0.000 1.078 257 L CA 1.474 56.380 54.840 0.109 0.000 0.749 257 L CB -0.769 41.327 42.059 0.062 0.000 0.901 257 L HN 0.129 nan 8.230 nan 0.000 0.433 258 V N 0.026 119.966 119.914 0.042 0.000 2.282 258 V HA -0.339 3.781 4.120 -0.001 0.000 0.249 258 V C 2.352 178.472 176.094 0.045 0.000 1.057 258 V CA 2.099 64.409 62.300 0.017 0.000 1.032 258 V CB -0.830 30.980 31.823 -0.022 0.000 0.645 258 V HN 0.443 nan 8.190 nan 0.000 0.447 259 D N -0.663 119.777 120.400 0.067 0.000 2.104 259 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 259 D C 1.894 178.264 176.300 0.118 0.000 0.994 259 D CA 1.355 55.400 54.000 0.075 0.000 0.830 259 D CB -0.372 40.474 40.800 0.077 0.000 0.959 259 D HN 0.426 nan 8.370 nan 0.000 0.452 260 F N 1.913 121.860 119.950 -0.005 0.000 2.095 260 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 260 F C 2.166 177.962 175.800 -0.007 0.000 1.104 260 F CA 1.482 59.479 58.000 -0.005 0.000 1.232 260 F CB -0.240 38.759 39.000 -0.002 0.000 0.987 260 F HN -0.060 nan 8.300 nan 0.000 0.475 261 E N -0.197 119.991 120.200 -0.020 0.000 2.110 261 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 261 E C 2.217 178.744 176.600 -0.122 0.000 0.988 261 E CA 0.971 57.297 56.400 -0.124 0.000 0.804 261 E CB -0.373 29.314 29.700 -0.021 0.000 0.745 261 E HN 0.468 nan 8.360 nan 0.000 0.458 262 A N 0.150 122.933 122.820 -0.062 0.000 2.119 262 A HA 0.140 4.459 4.320 -0.001 0.000 0.216 262 A C 1.867 179.414 177.584 -0.063 0.000 1.152 262 A CA 0.995 53.004 52.037 -0.048 0.000 0.708 262 A CB -0.360 18.631 19.000 -0.015 0.000 0.805 262 A HN 0.356 nan 8.150 nan 0.000 0.460 263 G N -1.482 107.262 108.800 -0.092 0.000 2.148 263 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.254 263 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.254 263 G C 0.063 174.947 174.900 -0.026 0.000 0.981 263 G CA 0.359 45.410 45.100 -0.082 0.000 0.670 263 G HN 0.520 nan 8.290 nan 0.000 0.528 264 Q N 0.124 119.923 119.800 -0.001 0.000 2.306 264 Q HA 0.395 4.735 4.340 -0.001 0.000 0.241 264 Q C -2.210 173.812 176.000 0.036 0.000 0.948 264 Q CA -1.569 54.243 55.803 0.015 0.000 0.886 264 Q CB 0.669 29.419 28.738 0.020 0.000 1.227 264 Q HN 0.219 nan 8.270 nan 0.000 0.457 265 P HA 0.065 nan 4.420 nan 0.000 0.268 265 P C -0.450 176.877 177.300 0.045 0.000 1.205 265 P CA 0.503 63.624 63.100 0.036 0.000 0.771 265 P CB 0.510 32.223 31.700 0.022 0.000 0.858 266 M N 1.433 121.065 119.600 0.054 0.000 2.444 266 M HA 0.212 4.692 4.480 -0.001 0.000 0.319 266 M C 0.890 177.210 176.300 0.034 0.000 1.183 266 M CA -0.222 55.109 55.300 0.052 0.000 1.032 266 M CB 1.059 33.695 32.600 0.060 0.000 1.569 266 M HN 0.330 nan 8.290 nan 0.000 0.468 267 E N 0.469 120.686 120.200 0.028 0.000 2.296 267 E HA 0.029 4.379 4.350 -0.001 0.000 0.196 267 E C 0.664 177.279 176.600 0.024 0.000 1.143 267 E CA -0.122 56.288 56.400 0.017 0.000 1.145 267 E CB -0.167 29.536 29.700 0.004 0.000 1.215 267 E HN 0.717 nan 8.360 nan 0.000 0.447 268 T N 1.108 115.687 114.554 0.041 0.000 2.624 268 T HA -0.218 4.131 4.350 -0.001 0.000 0.268 268 T C 1.558 176.324 174.700 0.109 0.000 1.041 268 T CA 1.197 63.342 62.100 0.075 0.000 1.159 268 T CB -0.013 68.897 68.868 0.070 0.000 0.863 268 T HN 0.231 nan 8.240 nan 0.000 0.434 269 E N 0.669 120.925 120.200 0.093 0.000 2.072 269 E HA -0.071 4.279 4.350 -0.001 0.000 0.191 269 E C 2.668 179.268 176.600 0.001 0.000 0.985 269 E CA 1.203 57.653 56.400 0.083 0.000 0.801 269 E CB -0.571 29.171 29.700 0.070 0.000 0.750 269 E HN 0.592 nan 8.360 nan 0.000 0.452 270 V N -1.586 118.315 119.914 -0.020 0.000 2.788 270 V HA -0.010 4.110 4.120 -0.001 0.000 0.251 270 V C 2.175 178.213 176.094 -0.094 0.000 1.068 270 V CA 0.796 63.055 62.300 -0.068 0.000 1.090 270 V CB -0.414 31.363 31.823 -0.077 0.000 0.710 270 V HN 0.037 nan 8.190 nan 0.000 0.467 271 I N -0.677 119.858 120.570 -0.058 0.000 2.385 271 I HA 0.043 4.213 4.170 -0.001 0.000 0.244 271 I C 2.227 178.309 176.117 -0.058 0.000 1.089 271 I CA 1.325 62.587 61.300 -0.064 0.000 1.410 271 I CB 0.029 38.016 38.000 -0.022 0.000 1.117 271 I HN 0.339 nan 8.210 nan 0.000 0.429 272 L N 0.270 121.483 121.223 -0.017 0.000 2.269 272 L HA 0.313 4.652 4.340 -0.001 0.000 0.200 272 L C 2.229 179.017 176.870 -0.137 0.000 1.069 272 L CA 1.609 56.441 54.840 -0.014 0.000 0.804 272 L CB -1.051 41.064 42.059 0.093 0.000 0.987 272 L HN 0.120 nan 8.230 nan 0.000 0.468 273 G N -0.177 108.527 108.800 -0.160 0.000 2.446 273 G HA2 -0.314 3.646 3.960 -0.001 0.000 0.217 273 G HA3 -0.314 3.646 3.960 -0.001 0.000 0.217 273 G C 1.357 176.084 174.900 -0.288 0.000 1.168 273 G CA 0.949 45.768 45.100 -0.468 0.000 0.771 273 G HN 0.431 nan 8.290 nan 0.000 0.551 274 N N 1.129 119.737 118.700 -0.153 0.000 2.223 274 N HA -0.028 4.712 4.740 -0.001 0.000 0.185 274 N C 2.413 177.884 175.510 -0.066 0.000 1.016 274 N CA 1.204 54.186 53.050 -0.113 0.000 0.863 274 N CB -0.456 37.954 38.487 -0.128 0.000 0.983 274 N HN 0.332 nan 8.380 nan 0.000 0.429 275 A N 0.524 123.306 122.820 -0.062 0.000 1.873 275 A HA -0.056 4.264 4.320 -0.001 0.000 0.215 275 A C 2.466 180.092 177.584 0.070 0.000 1.186 275 A CA 1.171 53.272 52.037 0.106 0.000 0.616 275 A CB -0.828 18.248 19.000 0.127 0.000 0.823 275 A HN 0.075 nan 8.150 nan 0.000 0.442 276 V N 0.236 120.100 119.914 -0.083 0.000 2.252 276 V HA -0.337 3.782 4.120 -0.001 0.000 0.249 276 V C 2.669 178.715 176.094 -0.080 0.000 1.056 276 V CA 2.486 64.710 62.300 -0.127 0.000 1.022 276 V CB -0.849 30.771 31.823 -0.338 0.000 0.641 276 V HN 0.542 nan 8.190 nan 0.000 0.445 277 R N -0.190 120.249 120.500 -0.102 0.000 2.096 277 R HA -0.117 4.223 4.340 -0.001 0.000 0.235 277 R C 2.373 178.685 176.300 0.021 0.000 1.127 277 R CA 1.398 57.472 56.100 -0.043 0.000 0.968 277 R CB -0.546 29.723 30.300 -0.051 0.000 0.861 277 R HN 0.564 nan 8.270 nan 0.000 0.440 278 A N 0.487 123.354 122.820 0.078 0.000 1.969 278 A HA -0.042 4.278 4.320 -0.001 0.000 0.218 278 A C 2.312 179.944 177.584 0.081 0.000 1.169 278 A CA 1.595 53.717 52.037 0.141 0.000 0.635 278 A CB -0.788 18.421 19.000 0.349 0.000 0.810 278 A HN 0.458 nan 8.150 nan 0.000 0.445 279 G N -0.551 108.284 108.800 0.058 0.000 2.394 279 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.215 279 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.215 279 G C 1.763 176.666 174.900 0.006 0.000 1.165 279 G CA 0.753 45.861 45.100 0.015 0.000 0.784 279 G HN 0.544 nan 8.290 nan 0.000 0.535 280 R N 0.013 120.516 120.500 0.006 0.000 2.073 280 R HA 0.036 4.376 4.340 -0.001 0.000 0.234 280 R C 2.781 179.086 176.300 0.008 0.000 1.134 280 R CA 1.110 57.212 56.100 0.004 0.000 0.952 280 R CB -0.288 30.012 30.300 -0.000 0.000 0.850 280 R HN 0.218 nan 8.270 nan 0.000 0.433 281 R N -0.085 120.424 120.500 0.015 0.000 2.127 281 R HA -0.104 4.235 4.340 -0.001 0.000 0.238 281 R C 1.890 178.198 176.300 0.013 0.000 1.134 281 R CA 1.845 57.957 56.100 0.019 0.000 0.975 281 R CB -0.292 30.027 30.300 0.033 0.000 0.865 281 R HN 0.384 nan 8.270 nan 0.000 0.447 282 T N -2.169 112.389 114.554 0.007 0.000 3.105 282 T HA 0.166 4.516 4.350 -0.001 0.000 0.253 282 T C 0.284 174.977 174.700 -0.012 0.000 1.047 282 T CA -0.487 61.610 62.100 -0.005 0.000 0.944 282 T CB 0.254 69.111 68.868 -0.020 0.000 1.016 282 T HN 0.163 nan 8.240 nan 0.000 0.544 283 R N -0.226 120.270 120.500 -0.006 0.000 3.651 283 R HA -0.108 4.231 4.340 -0.001 0.000 0.292 283 R C -0.568 175.725 176.300 -0.011 0.000 1.161 283 R CA 0.349 56.445 56.100 -0.007 0.000 0.787 283 R CB -2.994 27.302 30.300 -0.007 0.000 1.249 283 R HN 0.464 nan 8.270 nan 0.000 0.476 284 V N 1.115 121.019 119.914 -0.015 0.000 2.498 284 V HA 0.437 4.557 4.120 -0.001 0.000 0.279 284 V C 1.256 177.347 176.094 -0.005 0.000 1.048 284 V CA -0.053 62.236 62.300 -0.019 0.000 0.967 284 V CB 1.686 33.488 31.823 -0.036 0.000 0.988 284 V HN 0.391 nan 8.190 nan 0.000 0.473 285 A N 6.576 129.396 122.820 0.000 0.000 2.444 285 A HA 0.539 4.859 4.320 -0.001 0.000 0.273 285 A C 0.288 177.887 177.584 0.026 0.000 1.136 285 A CA -0.038 52.005 52.037 0.011 0.000 0.799 285 A CB -0.539 18.468 19.000 0.012 0.000 1.081 285 A HN 1.054 nan 8.150 nan 0.000 0.509 286 I N 1.037 121.624 120.570 0.028 0.000 2.979 286 I HA 0.311 4.480 4.170 -0.001 0.000 0.337 286 I C -2.036 174.111 176.117 0.050 0.000 1.453 286 I CA -1.566 59.763 61.300 0.049 0.000 0.891 286 I CB 1.348 39.368 38.000 0.034 0.000 1.887 286 I HN 0.336 nan 8.210 nan 0.000 0.546 287 P HA -0.154 nan 4.420 nan 0.000 0.218 287 P C 0.950 178.205 177.300 -0.074 0.000 1.149 287 P CA 1.682 64.747 63.100 -0.057 0.000 0.817 287 P CB 0.097 31.716 31.700 -0.136 0.000 0.785 288 H N -0.290 118.821 119.070 0.067 0.000 2.333 288 H HA 0.033 4.589 4.556 -0.001 0.000 0.302 288 H C 2.265 177.642 175.328 0.080 0.000 1.075 288 H CA 1.035 57.152 56.048 0.116 0.000 1.348 288 H CB -1.088 28.743 29.762 0.115 0.000 1.393 288 H HN 0.006 nan 8.280 nan 0.000 0.509 289 L N 0.494 121.810 121.223 0.155 0.000 2.083 289 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 289 L C 2.320 179.259 176.870 0.114 0.000 1.083 289 L CA 1.153 56.048 54.840 0.092 0.000 0.752 289 L CB -0.236 41.854 42.059 0.052 0.000 0.899 289 L HN 0.344 nan 8.230 nan 0.000 0.433 290 E N -0.218 120.041 120.200 0.099 0.000 2.110 290 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 290 E C 2.372 179.054 176.600 0.135 0.000 0.988 290 E CA 1.362 57.835 56.400 0.122 0.000 0.804 290 E CB -0.093 29.651 29.700 0.073 0.000 0.745 290 E HN 0.415 nan 8.360 nan 0.000 0.458 291 S N 0.618 116.377 115.700 0.098 0.000 2.356 291 S HA -0.106 4.364 4.470 -0.001 0.000 0.223 291 S C 2.301 176.962 174.600 0.102 0.000 1.032 291 S CA 1.037 59.285 58.200 0.080 0.000 1.005 291 S CB -0.200 63.041 63.200 0.069 0.000 0.867 291 S HN 0.053 nan 8.310 nan 0.000 0.449 292 V N 0.672 120.673 119.914 0.145 0.000 2.343 292 V HA -0.173 3.947 4.120 -0.001 0.000 0.247 292 V C 1.978 178.138 176.094 0.110 0.000 1.051 292 V CA 1.784 64.159 62.300 0.125 0.000 1.036 292 V CB -0.776 31.112 31.823 0.108 0.000 0.654 292 V HN 0.530 nan 8.190 nan 0.000 0.451 293 Y N 1.567 121.874 120.300 0.012 0.000 2.145 293 Y HA -0.206 4.344 4.550 -0.000 0.000 0.286 293 Y C 2.415 178.315 175.900 -0.001 0.000 1.145 293 Y CA 1.447 59.548 58.100 0.001 0.000 1.148 293 Y CB -0.695 37.769 38.460 0.006 0.000 0.981 293 Y HN 0.141 nan 8.280 nan 0.000 0.507 294 A N 0.237 123.021 122.820 -0.059 0.000 1.908 294 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 294 A C 2.304 179.805 177.584 -0.138 0.000 1.181 294 A CA 1.976 53.930 52.037 -0.138 0.000 0.627 294 A CB -1.176 17.811 19.000 -0.022 0.000 0.818 294 A HN 0.561 nan 8.150 nan 0.000 0.445 295 L N -1.261 119.916 121.223 -0.076 0.000 2.093 295 L HA -0.174 4.166 4.340 -0.001 0.000 0.208 295 L C 2.812 179.621 176.870 -0.100 0.000 1.085 295 L CA 0.884 55.683 54.840 -0.068 0.000 0.755 295 L CB -0.446 41.595 42.059 -0.030 0.000 0.904 295 L HN 0.308 nan 8.230 nan 0.000 0.435 296 M N -0.272 119.257 119.600 -0.120 0.000 2.108 296 M HA -0.189 4.290 4.480 -0.001 0.000 0.261 296 M C 2.274 178.470 176.300 -0.174 0.000 1.066 296 M CA 1.716 56.933 55.300 -0.138 0.000 1.107 296 M CB -0.855 31.684 32.600 -0.101 0.000 1.356 296 M HN 0.110 nan 8.290 nan 0.000 0.406 297 K N 0.265 120.499 120.400 -0.276 0.000 2.097 297 K HA 0.015 4.335 4.320 -0.001 0.000 0.205 297 K C 2.139 178.654 176.600 -0.141 0.000 1.050 297 K CA 0.955 57.090 56.287 -0.253 0.000 0.938 297 K CB -0.747 31.525 32.500 -0.379 0.000 0.718 297 K HN 0.373 nan 8.250 nan 0.000 0.442 298 L N 0.411 121.562 121.223 -0.121 0.000 2.027 298 L HA -0.169 4.171 4.340 -0.001 0.000 0.206 298 L C 2.390 179.232 176.870 -0.047 0.000 1.074 298 L CA 0.535 55.333 54.840 -0.071 0.000 0.745 298 L CB -0.499 41.524 42.059 -0.059 0.000 0.898 298 L HN 0.052 nan 8.230 nan 0.000 0.433 299 L N 0.055 121.246 121.223 -0.053 0.000 2.012 299 L HA -0.240 4.100 4.340 -0.001 0.000 0.210 299 L C 2.397 179.271 176.870 0.008 0.000 1.073 299 L CA 1.836 56.661 54.840 -0.025 0.000 0.748 299 L CB -0.506 41.510 42.059 -0.071 0.000 0.891 299 L HN 0.226 nan 8.230 nan 0.000 0.431 300 E N -0.918 119.271 120.200 -0.018 0.000 2.118 300 E HA -0.264 4.086 4.350 -0.001 0.000 0.195 300 E C 2.117 178.720 176.600 0.004 0.000 0.992 300 E CA 1.378 57.781 56.400 0.006 0.000 0.804 300 E CB -0.313 29.374 29.700 -0.021 0.000 0.741 300 E HN 0.416 nan 8.360 nan 0.000 0.458 301 L N 1.192 122.406 121.223 -0.016 0.000 2.017 301 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 301 L C 2.355 179.225 176.870 -0.001 0.000 1.073 301 L CA 1.759 56.591 54.840 -0.014 0.000 0.745 301 L CB -0.327 41.717 42.059 -0.025 0.000 0.894 301 L HN -0.090 nan 8.230 nan 0.000 0.432 302 R N -0.803 119.702 120.500 0.008 0.000 2.081 302 R HA -0.126 4.213 4.340 -0.001 0.000 0.235 302 R C 2.064 178.380 176.300 0.027 0.000 1.131 302 R CA 2.296 58.407 56.100 0.019 0.000 0.960 302 R CB -1.152 29.166 30.300 0.028 0.000 0.856 302 R HN 0.419 nan 8.270 nan 0.000 0.436 303 T N -0.096 114.487 114.554 0.049 0.000 2.833 303 T HA -0.148 4.201 4.350 -0.001 0.000 0.269 303 T C 1.613 176.320 174.700 0.011 0.000 1.054 303 T CA 1.592 63.723 62.100 0.053 0.000 1.135 303 T CB -0.392 68.547 68.868 0.118 0.000 0.869 303 T HN 0.543 nan 8.240 nan 0.000 0.466 304 S N 0.489 116.191 115.700 0.003 0.000 2.607 304 S HA 0.074 4.543 4.470 -0.001 0.000 0.224 304 S C 0.726 175.307 174.600 -0.031 0.000 0.969 304 S CA -0.066 58.123 58.200 -0.018 0.000 0.927 304 S CB -0.224 62.966 63.200 -0.016 0.000 0.772 304 S HN 0.185 nan 8.310 nan 0.000 0.533 305 K N 2.531 122.918 120.400 -0.022 0.000 2.326 305 K HA 0.230 4.549 4.320 -0.001 0.000 0.275 305 K C 0.291 176.863 176.600 -0.047 0.000 1.018 305 K CA 0.029 56.301 56.287 -0.025 0.000 0.962 305 K CB 1.056 33.553 32.500 -0.005 0.000 0.953 305 K HN 0.277 nan 8.250 nan 0.000 0.475 306 S N 1.485 117.148 115.700 -0.063 0.000 2.576 306 S HA 0.024 4.493 4.470 -0.001 0.000 0.276 306 S C 1.232 175.814 174.600 -0.031 0.000 1.339 306 S CA -0.655 57.474 58.200 -0.119 0.000 1.039 306 S CB 0.424 63.516 63.200 -0.181 0.000 0.902 306 S HN 0.520 nan 8.310 nan 0.000 0.516 307 L N 4.673 125.877 121.223 -0.032 0.000 2.265 307 L HA 0.116 4.455 4.340 -0.001 0.000 0.215 307 L C 1.203 178.249 176.870 0.294 0.000 1.117 307 L CA 1.648 56.559 54.840 0.118 0.000 0.782 307 L CB -0.775 41.376 42.059 0.153 0.000 0.914 307 L HN 0.803 nan 8.230 nan 0.000 0.441 308 W N 0.677 121.975 121.300 -0.002 0.000 3.047 308 W HA 0.486 5.146 4.660 -0.000 0.000 0.250 308 W C 1.569 178.088 176.519 -0.001 0.000 1.314 308 W CA 0.278 57.622 57.345 -0.002 0.000 1.540 308 W CB -1.402 28.057 29.460 -0.001 0.000 1.127 308 W HN 0.335 nan 8.180 nan 0.000 0.679 309 G N 0.881 109.801 108.800 0.200 0.000 2.741 309 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.222 309 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.222 309 G C 0.210 175.179 174.900 0.115 0.000 1.364 309 G CA -0.475 44.697 45.100 0.119 0.000 0.866 309 G HN 0.064 nan 8.290 nan 0.000 0.555 310 N N 0.000 118.746 118.700 0.077 0.000 1.763 310 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 310 N CA 0.000 53.089 53.050 0.065 0.000 0.885 310 N CB 0.000 38.512 38.487 0.042 0.000 1.341 310 N HN 0.000 nan 8.380 nan 0.000 0.667