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 1iwa_1_K DATA FIRST_RESID 6 DATA SEQUENCE TRIKNSRYES GVIPYAMGYW NPDYQVKDTD VLALFRVTPQ PGVDPIEAAA DATA SEQUENCE AVAGESSTAT WTVVWTDLLT AADLYRAKAY KVDQVPNNPE QYFAYIAYEL DATA SEQUENCE DLFEEGSIAN LTASIIGNVF GFKAVKALRL EDMRLPLAYL KTFQGPATGV DATA SEQUENCE ILERERLDKF GRPLLGCTTK PKLGLSGKNY GRVVYEALKG GLDFVKDDEN DATA SEQUENCE INSQPFMRWR ERYLFTMEAV NKASAATGEV KGHYLNVTAA TMEEMYARAN DATA SEQUENCE FAKELGSVII MIDXLVIGYT AIQTMAKWAR DNDMILHLHR AGNSTYSRQK DATA SEQUENCE NHGMNFRVIC KWMRMAGVDH IHAGTVVGKL EGDPIITRGF YKTLLLPKLE DATA SEQUENCE RNLQEGLFFD MEWASLRKVM PVASGGIHAG QMHQLIHYLG EDVVLQFGGG DATA SEQUENCE TIGHPDGIQA GATANRVALE AMILARNENR DYLTEGPEIL REAAKTCGAL DATA SEQUENCE RTALDLWKDI TFNYTSTDTS DFV 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.663 174.700 -0.061 0.000 1.109 6 T CA 0.000 62.073 62.100 -0.045 0.000 1.349 6 T CB 0.000 68.845 68.868 -0.038 0.000 0.612 7 R N 0.910 121.362 120.500 -0.079 0.000 2.599 7 R HA 0.479 4.819 4.340 0.001 0.000 0.248 7 R C 0.384 176.597 176.300 -0.145 0.000 0.970 7 R CA -0.145 55.886 56.100 -0.114 0.000 1.188 7 R CB -0.001 30.221 30.300 -0.131 0.000 1.736 7 R HN 0.839 nan 8.270 nan 0.000 0.504 8 I N 1.591 122.092 120.570 -0.115 0.000 3.094 8 I HA -0.109 4.062 4.170 0.001 0.000 0.291 8 I C 0.648 176.707 176.117 -0.097 0.000 1.250 8 I CA 0.387 61.620 61.300 -0.112 0.000 1.401 8 I CB 0.271 38.231 38.000 -0.067 0.000 1.343 8 I HN -0.060 nan 8.210 nan 0.000 0.599 9 K N 2.778 123.130 120.400 -0.080 0.000 2.148 9 K HA 0.358 4.679 4.320 0.001 0.000 0.239 9 K C -0.425 176.172 176.600 -0.006 0.000 1.018 9 K CA -0.302 55.964 56.287 -0.035 0.000 0.923 9 K CB 0.627 33.132 32.500 0.009 0.000 1.117 9 K HN 0.486 nan 8.250 nan 0.000 0.477 10 N N 0.514 119.223 118.700 0.015 0.000 2.605 10 N HA 0.104 4.845 4.740 0.001 0.000 0.265 10 N C -1.583 173.945 175.510 0.030 0.000 1.625 10 N CA 0.023 53.083 53.050 0.016 0.000 0.862 10 N CB 0.615 39.104 38.487 0.002 0.000 1.415 10 N HN 0.646 nan 8.380 nan 0.000 0.513 11 S N -0.717 115.015 115.700 0.054 0.000 3.576 11 S HA 0.351 4.822 4.470 0.001 0.000 0.321 11 S C 0.927 175.557 174.600 0.049 0.000 1.174 11 S CA -0.388 57.849 58.200 0.062 0.000 1.102 11 S CB 1.724 64.984 63.200 0.100 0.000 1.467 11 S HN 0.058 nan 8.310 nan 0.000 0.701 12 R N 0.353 120.882 120.500 0.049 0.000 2.193 12 R HA 0.101 4.442 4.340 0.001 0.000 0.229 12 R C 0.563 176.699 176.300 -0.272 0.000 1.110 12 R CA 1.720 57.748 56.100 -0.121 0.000 0.988 12 R CB -1.075 29.116 30.300 -0.182 0.000 0.871 12 R HN 0.734 nan 8.270 nan 0.000 0.458 13 Y N 0.431 120.750 120.300 0.032 0.000 2.531 13 Y HA 0.229 4.779 4.550 0.001 0.000 0.249 13 Y C -0.268 175.669 175.900 0.062 0.000 1.168 13 Y CA -0.545 57.590 58.100 0.059 0.000 1.226 13 Y CB -0.094 38.427 38.460 0.101 0.000 1.177 13 Y HN 0.197 nan 8.280 nan 0.000 0.527 14 E N 0.233 120.511 120.200 0.131 0.000 2.384 14 E HA 0.180 4.531 4.350 0.001 0.000 0.266 14 E C -0.051 176.581 176.600 0.053 0.000 1.012 14 E CA -0.273 56.174 56.400 0.078 0.000 0.901 14 E CB 0.728 30.449 29.700 0.035 0.000 0.967 14 E HN -0.003 nan 8.360 nan 0.000 0.435 15 S N 1.833 117.564 115.700 0.052 0.000 2.553 15 S HA 0.371 4.841 4.470 0.001 0.000 0.293 15 S C 0.395 174.984 174.600 -0.017 0.000 1.296 15 S CA 0.469 58.683 58.200 0.023 0.000 1.046 15 S CB 0.296 63.509 63.200 0.022 0.000 0.810 15 S HN 0.934 nan 8.310 nan 0.000 0.505 16 G N 0.401 109.166 108.800 -0.059 0.000 2.333 16 G HA2 0.254 4.215 3.960 0.001 0.000 0.330 16 G HA3 0.254 4.215 3.960 0.001 0.000 0.330 16 G C -1.623 173.212 174.900 -0.109 0.000 1.465 16 G CA -0.942 44.118 45.100 -0.067 0.000 0.996 16 G HN 0.754 nan 8.290 nan 0.000 0.655 17 V N 1.398 121.262 119.914 -0.085 0.000 2.398 17 V HA 0.758 4.879 4.120 0.001 0.000 0.286 17 V C 0.703 176.750 176.094 -0.078 0.000 1.026 17 V CA -0.352 61.891 62.300 -0.094 0.000 0.868 17 V CB 0.905 32.717 31.823 -0.018 0.000 0.982 17 V HN 1.012 nan 8.190 nan 0.000 0.443 18 I N 2.927 123.428 120.570 -0.114 0.000 2.969 18 I HA 0.743 4.913 4.170 0.001 0.000 0.307 18 I C -2.599 173.430 176.117 -0.146 0.000 1.149 18 I CA -2.571 58.670 61.300 -0.099 0.000 1.008 18 I CB 2.529 40.480 38.000 -0.082 0.000 1.232 18 I HN 0.391 nan 8.210 nan 0.000 0.435 19 P HA 0.004 nan 4.420 nan 0.000 0.268 19 P C -0.263 177.001 177.300 -0.060 0.000 1.208 19 P CA 0.291 63.338 63.100 -0.088 0.000 0.777 19 P CB 0.583 32.276 31.700 -0.013 0.000 0.875 20 Y N 1.231 121.580 120.300 0.083 0.000 2.200 20 Y HA -0.060 4.491 4.550 0.001 0.000 0.290 20 Y C 2.595 178.614 175.900 0.199 0.000 1.137 20 Y CA 1.670 59.853 58.100 0.138 0.000 1.163 20 Y CB -1.416 37.067 38.460 0.039 0.000 0.988 20 Y HN 0.409 nan 8.280 nan 0.000 0.518 21 A N 0.374 123.358 122.820 0.273 0.000 2.028 21 A HA -0.119 4.201 4.320 0.001 0.000 0.207 21 A C 1.434 179.140 177.584 0.204 0.000 1.396 21 A CA 0.639 52.814 52.037 0.229 0.000 1.257 21 A CB -1.692 17.343 19.000 0.059 0.000 0.752 21 A HN 0.609 nan 8.150 nan 0.000 0.549 22 M N -2.679 116.980 119.600 0.098 0.000 2.633 22 M HA -0.350 4.130 4.480 0.001 0.000 0.161 22 M C 1.223 177.425 176.300 -0.163 0.000 0.639 22 M CA 1.294 56.611 55.300 0.028 0.000 0.462 22 M CB -1.709 31.036 32.600 0.241 0.000 1.679 22 M HN 1.406 nan 8.290 nan 0.000 0.588 23 G N -1.566 107.178 108.800 -0.093 0.000 2.137 23 G HA2 -0.288 3.673 3.960 0.001 0.000 0.237 23 G HA3 -0.288 3.673 3.960 0.001 0.000 0.237 23 G C -0.093 174.636 174.900 -0.285 0.000 1.002 23 G CA 0.303 45.288 45.100 -0.192 0.000 0.702 23 G HN 0.606 nan 8.290 nan 0.000 0.515 24 Y N -1.044 119.309 120.300 0.088 0.000 2.458 24 Y HA 0.397 4.947 4.550 0.001 0.000 0.256 24 Y C 1.131 177.123 175.900 0.153 0.000 1.159 24 Y CA -0.425 57.718 58.100 0.072 0.000 1.261 24 Y CB 0.478 38.992 38.460 0.089 0.000 1.119 24 Y HN 0.505 nan 8.280 nan 0.000 0.524 25 W N 1.499 122.855 121.300 0.093 0.000 2.900 25 W HA 0.447 5.108 4.660 0.001 0.000 0.336 25 W C -1.806 174.752 176.519 0.065 0.000 1.064 25 W CA -0.821 56.572 57.345 0.079 0.000 1.237 25 W CB 1.723 31.229 29.460 0.077 0.000 1.391 25 W HN -0.072 nan 8.180 nan 0.000 0.468 26 N N 8.031 126.283 118.700 -0.746 0.000 2.701 26 N HA 0.216 4.956 4.740 0.001 0.000 0.258 26 N C -1.906 173.217 175.510 -0.646 0.000 1.262 26 N CA -1.514 51.178 53.050 -0.596 0.000 0.780 26 N CB 1.804 40.171 38.487 -0.199 0.000 1.380 26 N HN 0.153 nan 8.380 nan 0.000 0.548 27 P HA 0.033 nan 4.420 nan 0.000 0.236 27 P C -0.295 176.913 177.300 -0.152 0.000 1.172 27 P CA 0.809 63.617 63.100 -0.487 0.000 0.759 27 P CB 0.640 32.184 31.700 -0.260 0.000 0.843 28 D N -2.008 118.315 120.400 -0.129 0.000 2.380 28 D HA -0.005 4.635 4.640 0.001 0.000 0.212 28 D C 0.676 176.946 176.300 -0.051 0.000 1.021 28 D CA -0.240 53.724 54.000 -0.060 0.000 0.884 28 D CB -0.887 39.882 40.800 -0.052 0.000 1.001 28 D HN 0.111 nan 8.370 nan 0.000 0.506 29 Y N 2.753 122.962 120.300 -0.152 0.000 3.059 29 Y HA -0.144 4.406 4.550 0.001 0.000 0.343 29 Y C 0.187 175.971 175.900 -0.192 0.000 1.273 29 Y CA 0.392 58.392 58.100 -0.168 0.000 1.572 29 Y CB 0.340 38.684 38.460 -0.193 0.000 1.228 29 Y HN -0.154 nan 8.280 nan 0.000 0.610 30 Q N 5.788 124.967 119.800 -1.036 0.000 2.340 30 Q HA 0.295 4.635 4.340 0.001 0.000 0.259 30 Q C -0.689 174.663 176.000 -1.080 0.000 0.964 30 Q CA -0.673 54.661 55.803 -0.780 0.000 0.900 30 Q CB 1.507 29.954 28.738 -0.484 0.000 1.228 30 Q HN 0.560 nan 8.270 nan 0.000 0.449 31 V N 3.828 123.371 119.914 -0.618 0.000 2.529 31 V HA -0.015 4.105 4.120 0.001 0.000 0.292 31 V C 0.618 176.576 176.094 -0.226 0.000 1.028 31 V CA 0.319 62.410 62.300 -0.348 0.000 1.074 31 V CB 0.059 31.744 31.823 -0.229 0.000 0.958 31 V HN 0.527 nan 8.190 nan 0.000 0.481 32 K N 3.454 123.782 120.400 -0.119 0.000 2.098 32 K HA 0.313 4.633 4.320 0.001 0.000 0.261 32 K C 0.298 176.880 176.600 -0.030 0.000 0.987 32 K CA -0.796 55.449 56.287 -0.071 0.000 0.916 32 K CB 0.988 33.475 32.500 -0.022 0.000 1.039 32 K HN 0.470 nan 8.250 nan 0.000 0.455 33 D N 0.807 121.191 120.400 -0.027 0.000 2.310 33 D HA -0.107 4.534 4.640 0.001 0.000 0.212 33 D C 1.402 177.703 176.300 0.001 0.000 0.965 33 D CA 1.322 55.313 54.000 -0.015 0.000 0.879 33 D CB 0.008 40.801 40.800 -0.013 0.000 0.921 33 D HN 0.671 nan 8.370 nan 0.000 0.510 34 T N -2.394 112.171 114.554 0.017 0.000 3.081 34 T HA 0.019 4.369 4.350 0.001 0.000 0.250 34 T C 0.544 175.275 174.700 0.052 0.000 1.100 34 T CA -0.419 61.706 62.100 0.041 0.000 1.038 34 T CB 0.327 69.226 68.868 0.051 0.000 0.962 34 T HN -0.188 nan 8.240 nan 0.000 0.516 35 D N 1.810 122.240 120.400 0.050 0.000 2.382 35 D HA 0.298 4.938 4.640 0.001 0.000 0.245 35 D C -0.335 175.985 176.300 0.033 0.000 1.120 35 D CA -0.272 53.779 54.000 0.084 0.000 0.890 35 D CB 1.721 42.589 40.800 0.113 0.000 1.201 35 D HN 0.037 nan 8.370 nan 0.000 0.433 36 V N 3.456 123.417 119.914 0.077 0.000 2.406 36 V HA 0.218 4.338 4.120 0.001 0.000 0.272 36 V C 0.429 176.555 176.094 0.053 0.000 1.043 36 V CA -0.464 61.791 62.300 -0.074 0.000 0.915 36 V CB 0.619 32.267 31.823 -0.291 0.000 0.988 36 V HN 0.256 nan 8.190 nan 0.000 0.466 37 L N 4.483 125.632 121.223 -0.122 0.000 2.334 37 L HA 0.950 5.291 4.340 0.001 0.000 0.272 37 L C 0.123 176.917 176.870 -0.126 0.000 1.020 37 L CA -0.538 54.264 54.840 -0.063 0.000 0.812 37 L CB 1.748 43.598 42.059 -0.349 0.000 1.264 37 L HN 0.675 nan 8.230 nan 0.000 0.439 38 A N 2.365 125.286 122.820 0.168 0.000 2.486 38 A HA 0.735 5.055 4.320 0.001 0.000 0.300 38 A C -1.576 176.078 177.584 0.117 0.000 1.048 38 A CA -0.426 51.651 52.037 0.066 0.000 0.696 38 A CB 1.828 20.804 19.000 -0.041 0.000 1.278 38 A HN 0.664 nan 8.150 nan 0.000 0.405 39 L N 2.085 123.219 121.223 -0.147 0.000 2.342 39 L HA 0.768 5.108 4.340 0.001 0.000 0.276 39 L C -1.828 174.743 176.870 -0.498 0.000 0.997 39 L CA -0.428 54.135 54.840 -0.463 0.000 0.838 39 L CB 0.505 41.979 42.059 -0.975 0.000 1.224 39 L HN 0.629 nan 8.230 nan 0.000 0.416 40 F N 3.680 123.520 119.950 -0.183 0.000 2.422 40 F HA 0.499 5.026 4.527 0.001 0.000 0.333 40 F C 0.470 176.272 175.800 0.003 0.000 1.095 40 F CA -0.503 57.446 58.000 -0.086 0.000 1.038 40 F CB 1.356 40.320 39.000 -0.060 0.000 1.156 40 F HN 0.393 nan 8.300 nan 0.000 0.483 41 R N 3.511 124.176 120.500 0.275 0.000 2.233 41 R HA 0.538 4.878 4.340 0.001 0.000 0.334 41 R C -1.776 174.624 176.300 0.165 0.000 1.037 41 R CA -0.253 56.023 56.100 0.292 0.000 0.920 41 R CB 0.333 30.817 30.300 0.308 0.000 1.137 41 R HN 0.543 nan 8.270 nan 0.000 0.492 42 V N 3.455 123.452 119.914 0.139 0.000 2.472 42 V HA 0.318 4.439 4.120 0.001 0.000 0.290 42 V C 0.193 176.353 176.094 0.111 0.000 1.037 42 V CA -0.522 61.827 62.300 0.081 0.000 0.908 42 V CB 1.825 33.672 31.823 0.040 0.000 0.985 42 V HN 0.673 nan 8.190 nan 0.000 0.454 43 T N 6.787 121.391 114.554 0.083 0.000 3.060 43 T HA 0.338 4.689 4.350 0.001 0.000 0.367 43 T C -2.541 172.205 174.700 0.078 0.000 1.229 43 T CA -0.941 61.214 62.100 0.093 0.000 1.104 43 T CB 1.233 70.142 68.868 0.069 0.000 1.083 43 T HN 0.534 nan 8.240 nan 0.000 0.524 44 P HA 0.124 nan 4.420 nan 0.000 0.272 44 P C -0.243 177.083 177.300 0.043 0.000 1.223 44 P CA -0.570 62.557 63.100 0.044 0.000 0.784 44 P CB 0.818 32.523 31.700 0.008 0.000 0.923 45 Q N 2.005 121.821 119.800 0.027 0.000 2.395 45 Q HA 0.117 4.458 4.340 0.001 0.000 0.271 45 Q C -1.746 174.264 176.000 0.017 0.000 1.026 45 Q CA -1.243 54.572 55.803 0.019 0.000 0.900 45 Q CB -0.484 28.260 28.738 0.010 0.000 1.266 45 Q HN 0.400 nan 8.270 nan 0.000 0.430 46 P HA -0.009 nan 4.420 nan 0.000 0.264 46 P C 0.288 177.591 177.300 0.005 0.000 1.229 46 P CA 0.712 63.820 63.100 0.013 0.000 0.780 46 P CB 0.106 31.812 31.700 0.009 0.000 0.808 47 G N 1.905 110.707 108.800 0.003 0.000 2.175 47 G HA2 -0.138 3.823 3.960 0.001 0.000 0.182 47 G HA3 -0.138 3.823 3.960 0.001 0.000 0.182 47 G C -0.327 174.567 174.900 -0.010 0.000 1.003 47 G CA -0.416 44.682 45.100 -0.004 0.000 0.666 47 G HN 0.491 nan 8.290 nan 0.000 0.506 48 V N 1.582 121.489 119.914 -0.011 0.000 2.370 48 V HA 0.482 4.603 4.120 0.001 0.000 0.283 48 V C 0.102 176.163 176.094 -0.056 0.000 1.023 48 V CA -0.895 61.393 62.300 -0.020 0.000 0.857 48 V CB 1.729 33.549 31.823 -0.005 0.000 0.985 48 V HN 0.329 nan 8.190 nan 0.000 0.443 49 D N 8.354 128.708 120.400 -0.076 0.000 2.434 49 D HA 0.073 4.714 4.640 0.001 0.000 0.252 49 D C -0.927 175.244 176.300 -0.214 0.000 1.185 49 D CA -1.500 52.418 54.000 -0.136 0.000 0.886 49 D CB 1.637 42.359 40.800 -0.131 0.000 1.148 49 D HN 0.249 nan 8.370 nan 0.000 0.483 50 P HA -0.217 nan 4.420 nan 0.000 0.214 50 P C 1.901 178.944 177.300 -0.429 0.000 1.169 50 P CA 1.163 63.938 63.100 -0.541 0.000 0.908 50 P CB 0.231 31.259 31.700 -1.122 0.000 0.791 51 I N -0.268 120.020 120.570 -0.471 0.000 2.248 51 I HA -0.243 3.927 4.170 0.001 0.000 0.248 51 I C 2.696 178.584 176.117 -0.381 0.000 1.107 51 I CA 1.706 62.657 61.300 -0.581 0.000 1.373 51 I CB -0.650 36.805 38.000 -0.909 0.000 1.055 51 I HN 0.024 nan 8.210 nan 0.000 0.418 52 E N 1.425 121.468 120.200 -0.261 0.000 2.153 52 E HA -0.180 4.170 4.350 0.001 0.000 0.194 52 E C 2.044 178.611 176.600 -0.056 0.000 0.988 52 E CA 1.608 57.946 56.400 -0.104 0.000 0.811 52 E CB -0.115 29.552 29.700 -0.056 0.000 0.746 52 E HN 0.429 nan 8.360 nan 0.000 0.466 53 A N 0.858 123.613 122.820 -0.107 0.000 1.873 53 A HA 0.028 4.349 4.320 0.001 0.000 0.215 53 A C 2.477 179.977 177.584 -0.140 0.000 1.186 53 A CA 1.963 53.941 52.037 -0.097 0.000 0.616 53 A CB -1.104 17.835 19.000 -0.101 0.000 0.823 53 A HN 0.373 nan 8.150 nan 0.000 0.442 54 A N -0.163 122.584 122.820 -0.122 0.000 1.978 54 A HA 0.097 4.417 4.320 0.001 0.000 0.220 54 A C 2.424 179.983 177.584 -0.043 0.000 1.170 54 A CA 2.193 54.197 52.037 -0.057 0.000 0.636 54 A CB -0.864 18.165 19.000 0.047 0.000 0.810 54 A HN 1.048 nan 8.150 nan 0.000 0.448 55 A N -0.411 122.395 122.820 -0.023 0.000 1.929 55 A HA 0.268 4.589 4.320 0.001 0.000 0.216 55 A C 2.469 179.883 177.584 -0.283 0.000 1.176 55 A CA 1.741 53.792 52.037 0.024 0.000 0.628 55 A CB -0.864 18.235 19.000 0.165 0.000 0.816 55 A HN 0.997 nan 8.150 nan 0.000 0.444 56 A N -0.499 122.060 122.820 -0.435 0.000 1.930 56 A HA 0.043 4.364 4.320 0.001 0.000 0.217 56 A C 2.178 179.214 177.584 -0.912 0.000 1.175 56 A CA 1.634 53.058 52.037 -1.022 0.000 0.627 56 A CB -0.831 17.820 19.000 -0.581 0.000 0.815 56 A HN 0.352 nan 8.150 nan 0.000 0.443 57 V N -0.149 119.403 119.914 -0.603 0.000 2.407 57 V HA -0.240 3.881 4.120 0.001 0.000 0.248 57 V C 3.003 178.827 176.094 -0.450 0.000 1.055 57 V CA 1.926 63.868 62.300 -0.598 0.000 1.049 57 V CB -1.130 30.310 31.823 -0.639 0.000 0.662 57 V HN 0.612 nan 8.190 nan 0.000 0.455 58 A N 0.359 122.976 122.820 -0.339 0.000 1.872 58 A HA 0.010 4.330 4.320 0.001 0.000 0.214 58 A C 2.406 179.778 177.584 -0.354 0.000 1.187 58 A CA 1.751 53.654 52.037 -0.223 0.000 0.614 58 A CB -1.172 17.786 19.000 -0.070 0.000 0.826 58 A HN 0.492 nan 8.150 nan 0.000 0.442 59 G N -0.536 107.836 108.800 -0.713 0.000 2.414 59 G HA2 -0.171 3.790 3.960 0.001 0.000 0.215 59 G HA3 -0.171 3.790 3.960 0.001 0.000 0.215 59 G C 1.354 175.822 174.900 -0.720 0.000 1.188 59 G CA 0.876 45.207 45.100 -1.282 0.000 0.783 59 G HN 0.427 nan 8.290 nan 0.000 0.537 60 E N 1.029 120.790 120.200 -0.732 0.000 2.209 60 E HA -0.106 4.245 4.350 0.001 0.000 0.196 60 E C 2.667 179.119 176.600 -0.247 0.000 0.993 60 E CA 1.276 57.377 56.400 -0.499 0.000 0.819 60 E CB -0.174 29.034 29.700 -0.820 0.000 0.745 60 E HN 0.576 nan 8.360 nan 0.000 0.477 61 S N -0.863 114.731 115.700 -0.178 0.000 2.597 61 S HA 0.125 4.595 4.470 0.001 0.000 0.224 61 S C 1.428 176.125 174.600 0.162 0.000 0.955 61 S CA 0.364 58.592 58.200 0.046 0.000 0.933 61 S CB 0.267 63.575 63.200 0.179 0.000 0.788 61 S HN 0.163 nan 8.310 nan 0.000 0.488 62 S N 1.529 117.260 115.700 0.050 0.000 3.600 62 S HA 0.221 4.691 4.470 0.001 0.000 0.179 62 S C 1.336 175.971 174.600 0.059 0.000 0.816 62 S CA 0.607 58.865 58.200 0.096 0.000 0.916 62 S CB -0.175 63.082 63.200 0.095 0.000 1.164 62 S HN 0.608 nan 8.310 nan 0.000 0.709 63 T N -0.956 113.657 114.554 0.098 0.000 3.080 63 T HA 0.637 4.988 4.350 0.001 0.000 0.280 63 T C 0.574 175.358 174.700 0.140 0.000 0.926 63 T CA 0.367 62.538 62.100 0.118 0.000 0.883 63 T CB -0.033 68.939 68.868 0.173 0.000 1.194 63 T HN 0.722 nan 8.240 nan 0.000 0.541 64 A N 1.217 124.074 122.820 0.062 0.000 2.346 64 A HA 0.718 5.039 4.320 0.001 0.000 0.255 64 A C 0.419 178.067 177.584 0.106 0.000 1.113 64 A CA 0.122 52.193 52.037 0.057 0.000 0.798 64 A CB 0.260 19.052 19.000 -0.347 0.000 1.073 64 A HN 0.605 nan 8.150 nan 0.000 0.502 65 T N -1.512 113.161 114.554 0.198 0.000 2.827 65 T HA 0.365 4.715 4.350 0.001 0.000 0.328 65 T C 0.389 175.224 174.700 0.225 0.000 1.598 65 T CA 0.073 62.310 62.100 0.227 0.000 1.043 65 T CB 0.322 69.251 68.868 0.103 0.000 1.447 65 T HN 1.185 nan 8.240 nan 0.000 0.491 66 W N 2.582 123.991 121.300 0.181 0.000 2.389 66 W HA 0.152 4.813 4.660 0.001 0.000 0.267 66 W C 0.221 176.733 176.519 -0.011 0.000 1.219 66 W CA 1.096 58.495 57.345 0.089 0.000 1.189 66 W CB -1.190 28.326 29.460 0.093 0.000 1.129 66 W HN 0.663 nan 8.180 nan 0.000 0.581 67 T N 0.565 114.681 114.554 -0.731 0.000 2.916 67 T HA 0.401 4.751 4.350 0.001 0.000 0.305 67 T C -0.658 173.817 174.700 -0.375 0.000 1.119 67 T CA -0.591 61.086 62.100 -0.704 0.000 1.008 67 T CB 1.902 70.015 68.868 -1.259 0.000 1.129 67 T HN -0.189 nan 8.240 nan 0.000 0.480 68 V N 5.298 125.073 119.914 -0.232 0.000 2.458 68 V HA 0.209 4.329 4.120 0.001 0.000 0.287 68 V C 0.704 176.778 176.094 -0.033 0.000 1.009 68 V CA 0.006 62.244 62.300 -0.103 0.000 1.091 68 V CB -0.021 31.756 31.823 -0.078 0.000 0.960 68 V HN 0.683 nan 8.190 nan 0.000 0.476 69 V N 4.470 124.393 119.914 0.015 0.000 2.472 69 V HA 0.438 4.559 4.120 0.001 0.000 0.290 69 V C 0.802 176.982 176.094 0.144 0.000 1.037 69 V CA -0.825 61.485 62.300 0.017 0.000 0.908 69 V CB 1.509 33.278 31.823 -0.090 0.000 0.985 69 V HN 0.978 nan 8.190 nan 0.000 0.454 70 W N 2.796 124.150 121.300 0.089 0.000 3.180 70 W HA 0.046 4.707 4.660 0.001 0.000 0.254 70 W C 1.071 177.582 176.519 -0.014 0.000 1.318 70 W CA 0.582 57.973 57.345 0.077 0.000 1.608 70 W CB -1.345 28.133 29.460 0.030 0.000 1.124 70 W HN 0.740 nan 8.180 nan 0.000 0.694 71 T N -2.202 111.943 114.554 -0.682 0.000 3.118 71 T HA -0.112 4.239 4.350 0.001 0.000 0.260 71 T C 1.051 175.594 174.700 -0.263 0.000 1.139 71 T CA 0.989 62.677 62.100 -0.687 0.000 1.085 71 T CB -0.378 68.066 68.868 -0.707 0.000 0.934 71 T HN -0.044 nan 8.240 nan 0.000 0.518 72 D N 1.474 121.808 120.400 -0.111 0.000 2.264 72 D HA -0.004 4.637 4.640 0.001 0.000 0.208 72 D C 1.746 177.973 176.300 -0.122 0.000 0.966 72 D CA 0.455 54.453 54.000 -0.003 0.000 0.864 72 D CB 0.022 40.991 40.800 0.281 0.000 0.933 72 D HN 0.310 nan 8.370 nan 0.000 0.499 73 L N 0.375 121.431 121.223 -0.278 0.000 2.362 73 L HA -0.036 4.304 4.340 0.001 0.000 0.219 73 L C 2.110 178.922 176.870 -0.097 0.000 1.134 73 L CA 0.770 55.450 54.840 -0.267 0.000 0.807 73 L CB -0.877 41.028 42.059 -0.256 0.000 0.927 73 L HN 0.102 nan 8.230 nan 0.000 0.447 74 L N -0.996 120.185 121.223 -0.070 0.000 2.591 74 L HA 0.034 4.375 4.340 0.001 0.000 0.228 74 L C 1.208 178.074 176.870 -0.007 0.000 1.133 74 L CA 0.078 54.899 54.840 -0.031 0.000 0.880 74 L CB -0.351 41.675 42.059 -0.055 0.000 1.033 74 L HN 0.349 nan 8.230 nan 0.000 0.450 75 T N -4.068 110.494 114.554 0.013 0.000 2.762 75 T HA 0.638 4.988 4.350 0.001 0.000 0.272 75 T C 0.188 174.938 174.700 0.082 0.000 0.982 75 T CA -0.225 61.941 62.100 0.110 0.000 1.013 75 T CB 1.996 70.982 68.868 0.196 0.000 1.309 75 T HN -0.103 nan 8.240 nan 0.000 0.572 76 A N -0.134 122.749 122.820 0.105 0.000 3.159 76 A HA 0.741 5.061 4.320 0.001 0.000 0.301 76 A C 1.880 179.317 177.584 -0.245 0.000 1.271 76 A CA 0.204 52.151 52.037 -0.151 0.000 0.998 76 A CB -1.447 17.359 19.000 -0.323 0.000 1.101 76 A HN 1.308 nan 8.150 nan 0.000 0.610 77 A N 0.942 123.758 122.820 -0.005 0.000 1.900 77 A HA -0.359 3.962 4.320 0.001 0.000 0.225 77 A C 1.683 179.224 177.584 -0.071 0.000 1.414 77 A CA 2.675 54.741 52.037 0.049 0.000 0.702 77 A CB -0.912 18.158 19.000 0.117 0.000 0.845 77 A HN 0.519 nan 8.150 nan 0.000 0.478 78 D N -1.033 119.310 120.400 -0.095 0.000 2.239 78 D HA -0.145 4.496 4.640 0.001 0.000 0.202 78 D C 1.594 177.792 176.300 -0.170 0.000 0.993 78 D CA 1.124 55.050 54.000 -0.123 0.000 0.874 78 D CB -0.141 40.605 40.800 -0.089 0.000 0.922 78 D HN 0.373 nan 8.370 nan 0.000 0.464 79 L N -0.820 120.236 121.223 -0.279 0.000 2.354 79 L HA -0.042 4.299 4.340 0.001 0.000 0.212 79 L C 0.884 177.588 176.870 -0.276 0.000 1.091 79 L CA 1.061 55.704 54.840 -0.329 0.000 0.828 79 L CB -0.270 41.497 42.059 -0.487 0.000 0.973 79 L HN 0.061 nan 8.230 nan 0.000 0.461 80 Y N 0.386 120.654 120.300 -0.053 0.000 2.482 80 Y HA 0.206 4.757 4.550 0.001 0.000 0.270 80 Y C 0.949 176.826 175.900 -0.038 0.000 1.152 80 Y CA -0.437 57.631 58.100 -0.052 0.000 1.292 80 Y CB -0.211 38.226 38.460 -0.038 0.000 1.070 80 Y HN 0.002 nan 8.280 nan 0.000 0.528 81 R N 1.154 121.678 120.500 0.040 0.000 2.267 81 R HA 0.503 4.844 4.340 0.001 0.000 0.319 81 R C 0.195 176.464 176.300 -0.052 0.000 1.067 81 R CA -0.301 55.809 56.100 0.018 0.000 0.936 81 R CB 0.681 30.779 30.300 -0.336 0.000 1.006 81 R HN 0.082 nan 8.270 nan 0.000 0.452 82 A N 4.397 127.220 122.820 0.005 0.000 2.425 82 A HA 0.198 4.519 4.320 0.001 0.000 0.249 82 A C -0.210 177.270 177.584 -0.174 0.000 1.084 82 A CA -0.338 51.527 52.037 -0.286 0.000 0.781 82 A CB 0.374 18.977 19.000 -0.660 0.000 1.019 82 A HN 0.641 nan 8.150 nan 0.000 0.490 83 K N 1.900 122.116 120.400 -0.306 0.000 2.463 83 K HA 0.647 4.968 4.320 0.001 0.000 0.255 83 K C -0.671 175.914 176.600 -0.024 0.000 0.942 83 K CA -0.279 55.900 56.287 -0.179 0.000 0.814 83 K CB 1.566 33.865 32.500 -0.334 0.000 1.122 83 K HN 0.659 nan 8.250 nan 0.000 0.425 84 A N 3.256 126.143 122.820 0.112 0.000 2.450 84 A HA 0.329 4.649 4.320 0.001 0.000 0.255 84 A C -0.174 177.488 177.584 0.130 0.000 1.096 84 A CA -0.375 51.797 52.037 0.226 0.000 0.778 84 A CB -0.390 18.812 19.000 0.337 0.000 1.031 84 A HN 0.837 nan 8.150 nan 0.000 0.494 85 Y N 0.302 120.599 120.300 -0.005 0.000 2.527 85 Y HA 0.568 5.118 4.550 0.001 0.000 0.247 85 Y C 0.114 175.949 175.900 -0.109 0.000 1.138 85 Y CA -0.602 57.383 58.100 -0.191 0.000 1.228 85 Y CB 0.017 38.472 38.460 -0.008 0.000 1.252 85 Y HN 0.526 nan 8.280 nan 0.000 0.531 86 K N 0.968 121.283 120.400 -0.142 0.000 2.575 86 K HA 0.583 4.903 4.320 0.001 0.000 0.255 86 K C -2.403 174.392 176.600 0.325 0.000 0.953 86 K CA -0.556 55.766 56.287 0.059 0.000 0.840 86 K CB 2.236 34.596 32.500 -0.232 0.000 1.303 86 K HN -0.054 nan 8.250 nan 0.000 0.438 87 V N 3.552 123.708 119.914 0.403 0.000 2.482 87 V HA 0.411 4.532 4.120 0.001 0.000 0.295 87 V C -1.266 175.025 176.094 0.328 0.000 1.026 87 V CA -0.791 61.716 62.300 0.345 0.000 0.856 87 V CB 1.780 33.722 31.823 0.198 0.000 1.001 87 V HN 0.750 nan 8.190 nan 0.000 0.424 88 D N 2.655 123.289 120.400 0.389 0.000 2.481 88 D HA 0.334 4.975 4.640 0.001 0.000 0.244 88 D C -0.359 176.127 176.300 0.311 0.000 1.057 88 D CA -0.413 53.800 54.000 0.355 0.000 0.848 88 D CB 2.178 43.217 40.800 0.398 0.000 1.388 88 D HN 0.541 nan 8.370 nan 0.000 0.475 89 Q N 1.214 121.123 119.800 0.183 0.000 2.314 89 Q HA 0.265 4.605 4.340 0.001 0.000 0.258 89 Q C -0.473 175.365 176.000 -0.271 0.000 0.954 89 Q CA -0.567 55.117 55.803 -0.199 0.000 0.890 89 Q CB 0.949 29.531 28.738 -0.260 0.000 1.210 89 Q HN 0.251 nan 8.270 nan 0.000 0.410 90 V N 7.393 126.990 119.914 -0.528 0.000 2.694 90 V HA -0.075 4.045 4.120 0.001 0.000 0.306 90 V C -1.529 174.351 176.094 -0.357 0.000 1.054 90 V CA -0.704 61.245 62.300 -0.585 0.000 1.161 90 V CB 0.608 32.004 31.823 -0.711 0.000 0.916 90 V HN 0.895 nan 8.190 nan 0.000 0.490 91 P HA -0.175 nan 4.420 nan 0.000 0.206 91 P C 0.604 177.777 177.300 -0.212 0.000 1.142 91 P CA 1.665 64.596 63.100 -0.282 0.000 0.946 91 P CB -0.027 31.412 31.700 -0.434 0.000 0.777 92 N N -0.425 118.158 118.700 -0.194 0.000 2.484 92 N HA 0.046 4.787 4.740 0.001 0.000 0.245 92 N C -0.119 175.309 175.510 -0.136 0.000 1.184 92 N CA -0.051 52.917 53.050 -0.137 0.000 0.884 92 N CB -0.504 37.922 38.487 -0.101 0.000 1.182 92 N HN 0.115 nan 8.380 nan 0.000 0.493 93 N N 0.505 119.096 118.700 -0.182 0.000 2.697 93 N HA 0.074 4.815 4.740 0.001 0.000 0.271 93 N C -2.595 172.759 175.510 -0.260 0.000 1.149 93 N CA -1.153 51.784 53.050 -0.189 0.000 0.939 93 N CB 1.768 40.142 38.487 -0.189 0.000 1.534 93 N HN -0.084 nan 8.380 nan 0.000 0.556 94 P HA 0.117 nan 4.420 nan 0.000 0.249 94 P C 0.198 177.336 177.300 -0.271 0.000 1.229 94 P CA 0.691 63.650 63.100 -0.235 0.000 0.788 94 P CB 0.667 32.296 31.700 -0.119 0.000 1.072 95 E N -0.478 119.583 120.200 -0.232 0.000 2.307 95 E HA 0.051 4.401 4.350 0.001 0.000 0.195 95 E C 0.691 177.182 176.600 -0.183 0.000 0.975 95 E CA 0.169 56.487 56.400 -0.136 0.000 0.878 95 E CB 0.208 29.872 29.700 -0.060 0.000 0.845 95 E HN 0.461 nan 8.360 nan 0.000 0.488 96 Q N -0.015 119.582 119.800 -0.338 0.000 2.205 96 Q HA 0.440 4.780 4.340 0.001 0.000 0.249 96 Q C -1.189 174.455 176.000 -0.593 0.000 0.948 96 Q CA -0.286 55.337 55.803 -0.300 0.000 0.895 96 Q CB 1.330 29.904 28.738 -0.274 0.000 1.249 96 Q HN 0.055 nan 8.270 nan 0.000 0.458 97 Y N 0.071 120.267 120.300 -0.173 0.000 2.433 97 Y HA 0.344 4.894 4.550 0.001 0.000 0.337 97 Y C -1.111 174.758 175.900 -0.051 0.000 1.026 97 Y CA -0.847 57.174 58.100 -0.131 0.000 1.037 97 Y CB 1.240 39.678 38.460 -0.036 0.000 1.245 97 Y HN 0.499 nan 8.280 nan 0.000 0.443 98 F N 2.599 122.653 119.950 0.173 0.000 2.390 98 F HA 0.614 5.142 4.527 0.001 0.000 0.361 98 F C 0.386 176.228 175.800 0.069 0.000 1.124 98 F CA -1.226 56.795 58.000 0.034 0.000 1.149 98 F CB 0.730 39.737 39.000 0.012 0.000 1.160 98 F HN 0.498 nan 8.300 nan 0.000 0.501 99 A N 4.802 127.752 122.820 0.216 0.000 2.287 99 A HA 0.620 4.941 4.320 0.001 0.000 0.317 99 A C -1.515 176.125 177.584 0.093 0.000 1.220 99 A CA -0.531 51.630 52.037 0.207 0.000 0.835 99 A CB 0.047 19.168 19.000 0.203 0.000 1.180 99 A HN 0.540 nan 8.150 nan 0.000 0.500 100 Y N 2.455 122.744 120.300 -0.019 0.000 2.365 100 Y HA 0.492 5.042 4.550 0.001 0.000 0.340 100 Y C 0.323 176.188 175.900 -0.059 0.000 1.016 100 Y CA -0.076 57.947 58.100 -0.127 0.000 1.196 100 Y CB 0.757 38.874 38.460 -0.570 0.000 1.167 100 Y HN 0.463 nan 8.280 nan 0.000 0.509 101 I N 3.001 123.819 120.570 0.413 0.000 2.509 101 I HA 0.688 4.859 4.170 0.001 0.000 0.293 101 I C -0.461 175.968 176.117 0.520 0.000 1.020 101 I CA -1.158 60.404 61.300 0.436 0.000 1.088 101 I CB 1.938 40.160 38.000 0.370 0.000 1.267 101 I HN 0.604 nan 8.210 nan 0.000 0.430 102 A N 5.807 128.791 122.820 0.273 0.000 2.318 102 A HA 0.801 5.121 4.320 0.001 0.000 0.324 102 A C -1.554 175.978 177.584 -0.086 0.000 1.170 102 A CA -0.298 51.829 52.037 0.149 0.000 0.810 102 A CB 0.637 19.611 19.000 -0.044 0.000 1.198 102 A HN 0.558 nan 8.150 nan 0.000 0.484 103 Y N 0.238 120.593 120.300 0.091 0.000 2.468 103 Y HA 0.541 5.091 4.550 0.001 0.000 0.342 103 Y C 0.367 176.333 175.900 0.110 0.000 1.021 103 Y CA -1.038 57.130 58.100 0.113 0.000 1.079 103 Y CB 1.545 40.182 38.460 0.295 0.000 1.226 103 Y HN 0.799 nan 8.280 nan 0.000 0.460 104 E N 1.811 122.121 120.200 0.183 0.000 2.313 104 E HA 0.157 4.507 4.350 0.001 0.000 0.276 104 E C 0.515 177.203 176.600 0.146 0.000 1.031 104 E CA -0.075 56.403 56.400 0.129 0.000 0.857 104 E CB 0.865 30.605 29.700 0.067 0.000 1.040 104 E HN 0.805 nan 8.360 nan 0.000 0.408 105 L N 3.072 124.386 121.223 0.152 0.000 2.051 105 L HA -0.235 4.105 4.340 0.001 0.000 0.214 105 L C 0.757 177.704 176.870 0.128 0.000 1.076 105 L CA 1.800 56.740 54.840 0.166 0.000 0.758 105 L CB -0.161 41.972 42.059 0.124 0.000 0.890 105 L HN 0.671 nan 8.230 nan 0.000 0.433 106 D N -0.337 120.115 120.400 0.087 0.000 2.351 106 D HA -0.136 4.504 4.640 0.001 0.000 0.216 106 D C 2.127 178.404 176.300 -0.039 0.000 0.968 106 D CA 0.782 54.825 54.000 0.072 0.000 0.899 106 D CB -0.032 40.858 40.800 0.150 0.000 0.907 106 D HN 0.391 nan 8.370 nan 0.000 0.514 107 L N -0.839 120.255 121.223 -0.215 0.000 2.313 107 L HA 0.025 4.366 4.340 0.001 0.000 0.214 107 L C 0.291 176.772 176.870 -0.649 0.000 1.119 107 L CA 0.349 54.883 54.840 -0.510 0.000 0.809 107 L CB -0.080 41.524 42.059 -0.758 0.000 0.933 107 L HN -0.119 nan 8.230 nan 0.000 0.449 108 F N -0.648 119.269 119.950 -0.055 0.000 2.470 108 F HA 0.336 4.864 4.527 0.001 0.000 0.329 108 F C 0.560 176.381 175.800 0.035 0.000 1.072 108 F CA -1.224 56.746 58.000 -0.050 0.000 0.989 108 F CB 0.866 39.749 39.000 -0.196 0.000 1.193 108 F HN -0.211 nan 8.300 nan 0.000 0.481 109 E N 1.393 121.745 120.200 0.254 0.000 2.229 109 E HA 0.171 4.522 4.350 0.001 0.000 0.283 109 E C -0.855 175.851 176.600 0.177 0.000 1.030 109 E CA -0.662 55.829 56.400 0.151 0.000 0.836 109 E CB 0.590 30.334 29.700 0.073 0.000 1.068 109 E HN 0.511 nan 8.360 nan 0.000 0.401 110 E N 2.448 122.708 120.200 0.100 0.000 2.568 110 E HA 0.082 4.433 4.350 0.001 0.000 0.262 110 E C 0.887 177.280 176.600 -0.344 0.000 0.961 110 E CA 1.421 57.799 56.400 -0.037 0.000 0.945 110 E CB 0.305 29.974 29.700 -0.051 0.000 0.924 110 E HN 0.802 nan 8.360 nan 0.000 0.467 111 G N 2.527 110.745 108.800 -0.969 0.000 2.258 111 G HA2 -0.334 3.626 3.960 0.001 0.000 0.274 111 G HA3 -0.334 3.626 3.960 0.001 0.000 0.274 111 G C 0.159 174.545 174.900 -0.857 0.000 1.021 111 G CA 0.653 44.755 45.100 -1.665 0.000 0.798 111 G HN 0.507 nan 8.290 nan 0.000 0.507 112 S N -0.389 115.116 115.700 -0.324 0.000 2.669 112 S HA 0.601 5.072 4.470 0.001 0.000 0.315 112 S C 1.544 176.233 174.600 0.149 0.000 1.106 112 S CA -0.898 57.302 58.200 0.001 0.000 1.107 112 S CB 0.344 63.549 63.200 0.007 0.000 0.990 112 S HN 0.159 nan 8.310 nan 0.000 0.471 113 I N 4.192 124.821 120.570 0.100 0.000 2.252 113 I HA -0.059 4.112 4.170 0.001 0.000 0.245 113 I C 2.708 178.693 176.117 -0.221 0.000 1.102 113 I CA 1.473 62.668 61.300 -0.174 0.000 1.385 113 I CB -1.821 35.989 38.000 -0.317 0.000 1.064 113 I HN 0.757 nan 8.210 nan 0.000 0.414 114 A N 1.048 123.841 122.820 -0.044 0.000 1.917 114 A HA -0.278 4.043 4.320 0.001 0.000 0.219 114 A C 2.250 179.824 177.584 -0.015 0.000 1.182 114 A CA 2.221 54.267 52.037 0.015 0.000 0.633 114 A CB -1.017 18.012 19.000 0.047 0.000 0.819 114 A HN 0.547 nan 8.150 nan 0.000 0.448 115 N N -0.464 118.244 118.700 0.014 0.000 2.216 115 N HA -0.135 4.606 4.740 0.001 0.000 0.183 115 N C 1.813 177.369 175.510 0.076 0.000 1.017 115 N CA 1.530 54.614 53.050 0.056 0.000 0.861 115 N CB -0.183 38.365 38.487 0.101 0.000 0.986 115 N HN 0.354 nan 8.380 nan 0.000 0.428 116 L N 1.621 122.850 121.223 0.009 0.000 1.970 116 L HA -0.169 4.171 4.340 0.001 0.000 0.212 116 L C 2.658 179.390 176.870 -0.229 0.000 1.071 116 L CA 2.524 57.290 54.840 -0.123 0.000 0.751 116 L CB -1.419 40.449 42.059 -0.317 0.000 0.889 116 L HN 0.332 nan 8.230 nan 0.000 0.432 117 T N -2.576 111.717 114.554 -0.434 0.000 2.746 117 T HA -0.159 4.191 4.350 0.001 0.000 0.267 117 T C 1.954 176.596 174.700 -0.097 0.000 1.039 117 T CA 1.259 63.118 62.100 -0.402 0.000 1.142 117 T CB -1.172 67.388 68.868 -0.514 0.000 0.866 117 T HN 0.415 nan 8.240 nan 0.000 0.444 118 A N 1.709 124.501 122.820 -0.047 0.000 1.927 118 A HA -0.142 4.178 4.320 0.001 0.000 0.220 118 A C 2.698 180.312 177.584 0.050 0.000 1.185 118 A CA 2.468 54.514 52.037 0.014 0.000 0.639 118 A CB -1.209 17.802 19.000 0.018 0.000 0.820 118 A HN 0.582 nan 8.150 nan 0.000 0.451 119 S N -0.476 115.266 115.700 0.070 0.000 2.348 119 S HA -0.011 4.459 4.470 0.001 0.000 0.219 119 S C 1.807 176.492 174.600 0.142 0.000 1.033 119 S CA 1.127 59.393 58.200 0.109 0.000 0.974 119 S CB -0.299 62.992 63.200 0.152 0.000 0.868 119 S HN 0.477 nan 8.310 nan 0.000 0.459 120 I N 2.120 122.757 120.570 0.111 0.000 2.361 120 I HA -0.053 4.118 4.170 0.001 0.000 0.251 120 I C 1.744 178.086 176.117 0.376 0.000 1.133 120 I CA 1.447 62.859 61.300 0.186 0.000 1.413 120 I CB -1.027 37.024 38.000 0.085 0.000 1.073 120 I HN 0.407 nan 8.210 nan 0.000 0.424 121 I N -3.298 117.438 120.570 0.276 0.000 3.817 121 I HA 0.444 4.615 4.170 0.001 0.000 0.325 121 I C 1.653 177.890 176.117 0.199 0.000 1.550 121 I CA -0.070 61.431 61.300 0.336 0.000 1.100 121 I CB 0.013 38.095 38.000 0.136 0.000 1.216 121 I HN -0.090 nan 8.210 nan 0.000 0.481 122 G N 2.229 111.124 108.800 0.160 0.000 2.480 122 G HA2 -0.184 3.777 3.960 0.001 0.000 0.216 122 G HA3 -0.184 3.777 3.960 0.001 0.000 0.216 122 G C 1.206 176.183 174.900 0.129 0.000 1.200 122 G CA 1.319 46.484 45.100 0.108 0.000 0.782 122 G HN 0.469 nan 8.290 nan 0.000 0.554 123 N N -0.706 118.080 118.700 0.144 0.000 2.324 123 N HA -0.017 4.723 4.740 0.001 0.000 0.235 123 N C 2.327 177.942 175.510 0.174 0.000 1.162 123 N CA 0.890 54.034 53.050 0.157 0.000 0.834 123 N CB 0.341 38.905 38.487 0.128 0.000 1.354 123 N HN 0.235 nan 8.380 nan 0.000 0.471 124 V N -0.289 119.663 119.914 0.063 0.000 2.428 124 V HA -0.231 3.890 4.120 0.001 0.000 0.255 124 V C 1.700 177.783 176.094 -0.018 0.000 1.080 124 V CA 1.596 63.823 62.300 -0.122 0.000 1.083 124 V CB -1.387 30.250 31.823 -0.311 0.000 0.665 124 V HN 0.006 nan 8.190 nan 0.000 0.461 125 F N 2.104 122.095 119.950 0.068 0.000 2.771 125 F HA 0.347 4.875 4.527 0.001 0.000 0.299 125 F C 2.170 178.100 175.800 0.216 0.000 1.177 125 F CA 1.003 59.101 58.000 0.164 0.000 1.450 125 F CB -0.442 38.660 39.000 0.170 0.000 1.114 125 F HN 0.358 nan 8.300 nan 0.000 0.587 126 G N -1.824 107.170 108.800 0.324 0.000 3.519 126 G HA2 0.056 4.017 3.960 0.001 0.000 0.269 126 G HA3 0.056 4.017 3.960 0.001 0.000 0.269 126 G C -0.133 174.900 174.900 0.221 0.000 1.028 126 G CA -0.138 45.105 45.100 0.239 0.000 0.809 126 G HN 0.025 nan 8.290 nan 0.000 0.521 127 F N 2.052 122.018 119.950 0.026 0.000 2.506 127 F HA 0.291 4.819 4.527 0.001 0.000 0.371 127 F C 1.717 177.513 175.800 -0.007 0.000 1.078 127 F CA -0.407 57.590 58.000 -0.006 0.000 1.195 127 F CB 1.163 40.133 39.000 -0.051 0.000 1.099 127 F HN -0.046 nan 8.300 nan 0.000 0.548 128 K N 3.331 123.621 120.400 -0.183 0.000 2.063 128 K HA -0.204 4.116 4.320 0.001 0.000 0.208 128 K C 2.075 178.644 176.600 -0.051 0.000 1.048 128 K CA 1.493 57.708 56.287 -0.120 0.000 0.928 128 K CB -0.228 32.161 32.500 -0.185 0.000 0.713 128 K HN 0.726 nan 8.250 nan 0.000 0.442 129 A N 1.097 123.889 122.820 -0.046 0.000 2.076 129 A HA -0.066 4.254 4.320 0.001 0.000 0.220 129 A C 0.925 178.555 177.584 0.076 0.000 1.160 129 A CA 0.902 52.968 52.037 0.049 0.000 0.653 129 A CB -0.051 19.034 19.000 0.142 0.000 0.801 129 A HN 0.059 nan 8.150 nan 0.000 0.455 130 V N 0.307 120.282 119.914 0.103 0.000 2.334 130 V HA 0.166 4.286 4.120 0.001 0.000 0.281 130 V C 1.149 177.278 176.094 0.058 0.000 1.016 130 V CA -0.473 61.865 62.300 0.064 0.000 0.832 130 V CB 1.318 33.161 31.823 0.033 0.000 0.999 130 V HN 0.534 nan 8.190 nan 0.000 0.439 131 K N 3.612 124.039 120.400 0.046 0.000 2.026 131 K HA 0.091 4.411 4.320 0.001 0.000 0.208 131 K C 0.662 177.298 176.600 0.060 0.000 1.048 131 K CA 1.534 57.845 56.287 0.040 0.000 0.929 131 K CB 0.165 32.685 32.500 0.034 0.000 0.713 131 K HN 0.818 nan 8.250 nan 0.000 0.439 132 A N 0.490 123.371 122.820 0.101 0.000 2.515 132 A HA 0.625 4.945 4.320 0.001 0.000 0.298 132 A C -1.890 175.810 177.584 0.194 0.000 1.059 132 A CA -0.764 51.405 52.037 0.220 0.000 0.698 132 A CB 1.694 20.805 19.000 0.185 0.000 1.289 132 A HN 0.165 nan 8.150 nan 0.000 0.404 133 L N 1.003 122.388 121.223 0.270 0.000 2.482 133 L HA 0.792 5.132 4.340 0.001 0.000 0.263 133 L C -0.682 176.107 176.870 -0.134 0.000 0.957 133 L CA -0.140 54.638 54.840 -0.103 0.000 0.836 133 L CB 1.944 43.699 42.059 -0.507 0.000 1.324 133 L HN 0.824 nan 8.230 nan 0.000 0.406 134 R N 4.296 124.837 120.500 0.069 0.000 2.515 134 R HA 0.510 4.850 4.340 0.001 0.000 0.291 134 R C -1.857 174.598 176.300 0.259 0.000 1.046 134 R CA -0.866 55.368 56.100 0.224 0.000 0.914 134 R CB 1.624 32.035 30.300 0.186 0.000 1.191 134 R HN 0.686 nan 8.270 nan 0.000 0.435 135 L N 4.499 125.911 121.223 0.316 0.000 2.369 135 L HA 0.188 4.529 4.340 0.001 0.000 0.279 135 L C 0.722 177.540 176.870 -0.087 0.000 1.108 135 L CA 0.712 55.531 54.840 -0.035 0.000 0.852 135 L CB 0.973 43.019 42.059 -0.023 0.000 1.169 135 L HN 0.718 nan 8.230 nan 0.000 0.452 136 E N 2.286 122.366 120.200 -0.200 0.000 2.162 136 E HA 0.108 4.459 4.350 0.001 0.000 0.193 136 E C -0.243 176.268 176.600 -0.147 0.000 0.953 136 E CA 0.436 56.740 56.400 -0.160 0.000 0.849 136 E CB 0.439 29.940 29.700 -0.332 0.000 0.810 136 E HN 0.746 nan 8.360 nan 0.000 0.470 137 D N -1.392 118.878 120.400 -0.218 0.000 2.639 137 D HA 0.418 5.058 4.640 0.001 0.000 0.271 137 D C -1.371 174.972 176.300 0.073 0.000 1.254 137 D CA -0.435 53.541 54.000 -0.040 0.000 0.810 137 D CB 1.539 42.394 40.800 0.092 0.000 1.351 137 D HN -0.199 nan 8.370 nan 0.000 0.427 138 M N 0.974 120.649 119.600 0.125 0.000 2.470 138 M HA 0.364 4.844 4.480 0.001 0.000 0.285 138 M C -1.224 174.924 176.300 -0.253 0.000 1.213 138 M CA -0.830 54.437 55.300 -0.055 0.000 0.901 138 M CB 2.704 35.228 32.600 -0.127 0.000 1.718 138 M HN 0.157 nan 8.290 nan 0.000 0.469 139 R N 3.517 123.606 120.500 -0.685 0.000 2.310 139 R HA 0.524 4.864 4.340 0.001 0.000 0.316 139 R C -1.978 174.088 176.300 -0.390 0.000 1.004 139 R CA -0.391 55.333 56.100 -0.628 0.000 0.900 139 R CB 0.032 29.740 30.300 -0.986 0.000 1.152 139 R HN 0.714 nan 8.270 nan 0.000 0.513 140 L N 7.055 128.095 121.223 -0.304 0.000 2.281 140 L HA 0.373 4.713 4.340 0.001 0.000 0.285 140 L C -1.602 175.190 176.870 -0.130 0.000 1.074 140 L CA -1.730 53.003 54.840 -0.177 0.000 0.817 140 L CB 1.094 43.063 42.059 -0.150 0.000 1.168 140 L HN 0.324 nan 8.230 nan 0.000 0.434 141 P HA -0.094 nan 4.420 nan 0.000 0.268 141 P C 0.665 177.985 177.300 0.033 0.000 1.208 141 P CA -0.440 62.655 63.100 -0.009 0.000 0.777 141 P CB 1.191 32.907 31.700 0.026 0.000 0.875 142 L N 3.354 124.586 121.223 0.014 0.000 2.012 142 L HA -0.180 4.161 4.340 0.001 0.000 0.210 142 L C 2.583 179.498 176.870 0.074 0.000 1.073 142 L CA 2.482 57.340 54.840 0.029 0.000 0.748 142 L CB -1.943 40.128 42.059 0.020 0.000 0.891 142 L HN 0.521 nan 8.230 nan 0.000 0.431 143 A N -2.355 120.520 122.820 0.091 0.000 2.067 143 A HA -0.245 4.075 4.320 0.001 0.000 0.219 143 A C 2.166 179.862 177.584 0.186 0.000 1.158 143 A CA 1.432 53.537 52.037 0.114 0.000 0.661 143 A CB -0.823 18.236 19.000 0.099 0.000 0.801 143 A HN 0.579 nan 8.150 nan 0.000 0.452 144 Y N -0.555 119.784 120.300 0.064 0.000 2.269 144 Y HA 0.065 4.616 4.550 0.001 0.000 0.294 144 Y C 1.759 177.786 175.900 0.211 0.000 1.120 144 Y CA 0.647 58.815 58.100 0.115 0.000 1.159 144 Y CB -0.249 38.246 38.460 0.058 0.000 1.024 144 Y HN 0.169 nan 8.280 nan 0.000 0.532 145 L N 0.939 122.223 121.223 0.102 0.000 2.127 145 L HA -0.196 4.145 4.340 0.001 0.000 0.211 145 L C 2.040 178.992 176.870 0.135 0.000 1.089 145 L CA 1.635 56.507 54.840 0.053 0.000 0.757 145 L CB -0.925 41.155 42.059 0.036 0.000 0.899 145 L HN 0.096 nan 8.230 nan 0.000 0.434 146 K N -0.746 119.716 120.400 0.103 0.000 2.442 146 K HA -0.024 4.296 4.320 0.001 0.000 0.198 146 K C 1.714 178.339 176.600 0.041 0.000 1.042 146 K CA 1.223 57.557 56.287 0.078 0.000 0.958 146 K CB -0.513 32.024 32.500 0.061 0.000 0.766 146 K HN 0.556 nan 8.250 nan 0.000 0.474 147 T N -2.181 112.377 114.554 0.006 0.000 3.107 147 T HA 0.151 4.502 4.350 0.001 0.000 0.249 147 T C 0.415 174.907 174.700 -0.348 0.000 1.096 147 T CA -0.293 61.710 62.100 -0.161 0.000 1.012 147 T CB -0.230 68.502 68.868 -0.226 0.000 0.977 147 T HN -0.188 nan 8.240 nan 0.000 0.527 148 F N 1.242 121.108 119.950 -0.141 0.000 2.470 148 F HA 0.490 5.017 4.527 0.001 0.000 0.329 148 F C 1.587 177.349 175.800 -0.063 0.000 1.072 148 F CA -1.355 56.573 58.000 -0.120 0.000 0.989 148 F CB 1.941 40.851 39.000 -0.150 0.000 1.193 148 F HN -0.099 nan 8.300 nan 0.000 0.481 149 Q N 2.081 121.949 119.800 0.112 0.000 2.079 149 Q HA 0.198 4.538 4.340 0.001 0.000 0.200 149 Q C 0.807 176.838 176.000 0.053 0.000 0.974 149 Q CA 1.161 56.998 55.803 0.056 0.000 0.840 149 Q CB -0.095 28.663 28.738 0.032 0.000 0.898 149 Q HN 0.990 nan 8.270 nan 0.000 0.430 150 G N 0.542 109.380 108.800 0.064 0.000 2.795 150 G HA2 -0.195 3.766 3.960 0.001 0.000 0.664 150 G HA3 -0.195 3.766 3.960 0.001 0.000 0.664 150 G C -2.629 172.253 174.900 -0.030 0.000 1.381 150 G CA -0.526 44.572 45.100 -0.003 0.000 0.853 150 G HN 0.271 nan 8.290 nan 0.000 0.545 151 P HA 0.257 nan 4.420 nan 0.000 0.261 151 P C 1.131 178.407 177.300 -0.041 0.000 1.165 151 P CA 1.079 64.139 63.100 -0.067 0.000 0.759 151 P CB 0.510 32.154 31.700 -0.093 0.000 0.772 152 A N 4.031 126.831 122.820 -0.033 0.000 1.851 152 A HA -0.180 4.141 4.320 0.001 0.000 0.216 152 A C 1.869 179.434 177.584 -0.032 0.000 1.195 152 A CA 2.520 54.541 52.037 -0.026 0.000 0.622 152 A CB -1.559 17.430 19.000 -0.019 0.000 0.831 152 A HN 0.520 nan 8.150 nan 0.000 0.444 153 T N -1.780 112.753 114.554 -0.036 0.000 2.904 153 T HA 0.455 4.806 4.350 0.001 0.000 0.243 153 T C 1.065 175.757 174.700 -0.014 0.000 1.024 153 T CA 1.086 63.172 62.100 -0.024 0.000 1.158 153 T CB -0.556 68.296 68.868 -0.026 0.000 0.867 153 T HN 1.810 nan 8.240 nan 0.000 0.429 154 G N 0.545 109.335 108.800 -0.017 0.000 2.721 154 G HA2 -0.126 3.835 3.960 0.001 0.000 0.686 154 G HA3 -0.126 3.835 3.960 0.001 0.000 0.686 154 G C 0.640 175.549 174.900 0.016 0.000 1.236 154 G CA -0.510 44.581 45.100 -0.017 0.000 0.786 154 G HN 0.205 nan 8.290 nan 0.000 0.616 155 V N 2.649 122.571 119.914 0.012 0.000 2.250 155 V HA -0.279 3.841 4.120 0.001 0.000 0.250 155 V C 2.948 179.071 176.094 0.049 0.000 1.060 155 V CA 2.380 64.700 62.300 0.034 0.000 1.030 155 V CB -0.715 31.113 31.823 0.009 0.000 0.643 155 V HN 0.704 nan 8.190 nan 0.000 0.445 156 I N -0.617 119.981 120.570 0.046 0.000 2.099 156 I HA -0.219 3.952 4.170 0.001 0.000 0.239 156 I C 2.411 178.581 176.117 0.088 0.000 1.066 156 I CA 1.758 63.104 61.300 0.077 0.000 1.324 156 I CB -1.343 36.694 38.000 0.061 0.000 1.037 156 I HN 0.343 nan 8.210 nan 0.000 0.401 157 L N 1.053 122.312 121.223 0.060 0.000 2.131 157 L HA -0.196 4.144 4.340 0.001 0.000 0.210 157 L C 2.486 179.390 176.870 0.056 0.000 1.092 157 L CA 1.793 56.668 54.840 0.058 0.000 0.759 157 L CB -0.800 41.279 42.059 0.032 0.000 0.903 157 L HN 0.325 nan 8.230 nan 0.000 0.435 158 E N -0.507 119.726 120.200 0.054 0.000 2.051 158 E HA -0.246 4.105 4.350 0.001 0.000 0.192 158 E C 2.254 178.871 176.600 0.029 0.000 0.991 158 E CA 1.212 57.651 56.400 0.066 0.000 0.799 158 E CB -0.079 29.690 29.700 0.115 0.000 0.748 158 E HN 0.524 nan 8.360 nan 0.000 0.449 159 R N 0.354 120.846 120.500 -0.014 0.000 2.096 159 R HA -0.132 4.209 4.340 0.001 0.000 0.235 159 R C 2.328 178.462 176.300 -0.277 0.000 1.127 159 R CA 1.491 57.458 56.100 -0.220 0.000 0.968 159 R CB -0.257 29.895 30.300 -0.248 0.000 0.861 159 R HN 0.313 nan 8.270 nan 0.000 0.440 160 E N 0.497 120.723 120.200 0.042 0.000 2.110 160 E HA -0.133 4.217 4.350 0.001 0.000 0.193 160 E C 2.077 178.731 176.600 0.090 0.000 0.988 160 E CA 0.888 57.404 56.400 0.192 0.000 0.804 160 E CB 0.077 29.901 29.700 0.205 0.000 0.745 160 E HN 0.293 nan 8.360 nan 0.000 0.458 161 R N 0.086 120.612 120.500 0.043 0.000 2.153 161 R HA 0.005 4.345 4.340 0.001 0.000 0.218 161 R C 2.175 178.484 176.300 0.016 0.000 1.072 161 R CA 0.640 56.764 56.100 0.038 0.000 0.990 161 R CB -0.014 30.311 30.300 0.042 0.000 0.889 161 R HN 0.218 nan 8.270 nan 0.000 0.452 162 L N 0.161 121.364 121.223 -0.034 0.000 2.375 162 L HA 0.043 4.383 4.340 0.001 0.000 0.215 162 L C 0.193 176.983 176.870 -0.134 0.000 1.108 162 L CA 0.120 54.916 54.840 -0.074 0.000 0.830 162 L CB -0.133 41.869 42.059 -0.096 0.000 0.959 162 L HN 0.145 nan 8.230 nan 0.000 0.457 163 D N 1.627 121.905 120.400 -0.202 0.000 2.739 163 D HA -0.179 4.462 4.640 0.001 0.000 0.240 163 D C -0.313 175.787 176.300 -0.334 0.000 1.114 163 D CA 0.779 54.694 54.000 -0.142 0.000 0.695 163 D CB -0.716 40.114 40.800 0.050 0.000 1.078 163 D HN 0.307 nan 8.370 nan 0.000 0.434 164 K N 0.859 120.767 120.400 -0.820 0.000 2.578 164 K HA 0.528 4.848 4.320 0.001 0.000 0.250 164 K C -0.610 175.497 176.600 -0.822 0.000 0.955 164 K CA -0.611 55.347 56.287 -0.548 0.000 0.825 164 K CB 1.159 33.471 32.500 -0.312 0.000 1.151 164 K HN -0.043 nan 8.250 nan 0.000 0.432 165 F N -0.616 119.335 119.950 0.003 0.000 2.620 165 F HA 0.450 4.978 4.527 0.001 0.000 0.320 165 F C 1.294 177.095 175.800 0.002 0.000 1.069 165 F CA -0.889 57.115 58.000 0.006 0.000 0.953 165 F CB 1.800 40.804 39.000 0.007 0.000 1.322 165 F HN 0.681 nan 8.300 nan 0.000 0.479 166 G N 1.316 110.238 108.800 0.204 0.000 2.233 166 G HA2 -0.269 3.692 3.960 0.001 0.000 0.270 166 G HA3 -0.269 3.692 3.960 0.001 0.000 0.270 166 G C -0.157 174.776 174.900 0.055 0.000 1.011 166 G CA 0.697 45.862 45.100 0.107 0.000 0.762 166 G HN 0.958 nan 8.290 nan 0.000 0.511 167 R N -1.767 118.757 120.500 0.040 0.000 2.594 167 R HA 0.620 4.961 4.340 0.001 0.000 0.265 167 R C -3.318 172.988 176.300 0.010 0.000 1.070 167 R CA -1.938 54.171 56.100 0.015 0.000 0.909 167 R CB 0.902 31.206 30.300 0.007 0.000 1.243 167 R HN 0.014 nan 8.270 nan 0.000 0.455 168 P HA 0.041 nan 4.420 nan 0.000 0.271 168 P C -0.629 176.680 177.300 0.015 0.000 1.238 168 P CA -0.245 62.871 63.100 0.026 0.000 0.794 168 P CB 0.492 32.219 31.700 0.044 0.000 0.959 169 L N 0.796 122.032 121.223 0.021 0.000 2.344 169 L HA 0.440 4.781 4.340 0.001 0.000 0.272 169 L C 0.030 176.930 176.870 0.051 0.000 1.035 169 L CA -0.757 54.088 54.840 0.008 0.000 0.807 169 L CB 0.570 42.661 42.059 0.053 0.000 1.237 169 L HN 0.160 nan 8.230 nan 0.000 0.442 170 L N 1.464 122.706 121.223 0.031 0.000 2.322 170 L HA 0.741 5.082 4.340 0.001 0.000 0.281 170 L C 0.196 177.128 176.870 0.103 0.000 1.014 170 L CA -0.363 54.542 54.840 0.107 0.000 0.815 170 L CB 1.762 43.892 42.059 0.119 0.000 1.247 170 L HN 0.693 nan 8.230 nan 0.000 0.421 171 G N 1.020 109.897 108.800 0.128 0.000 2.642 171 G HA2 0.616 4.577 3.960 0.001 0.000 0.293 171 G HA3 0.616 4.577 3.960 0.001 0.000 0.293 171 G C -1.998 172.930 174.900 0.047 0.000 1.341 171 G CA -0.471 44.676 45.100 0.078 0.000 0.916 171 G HN 0.705 nan 8.290 nan 0.000 0.474 172 C N -0.021 119.265 119.300 -0.023 0.000 2.985 172 C HA 0.806 5.267 4.460 0.001 0.000 0.332 172 C C -0.151 174.805 174.990 -0.056 0.000 1.164 172 C CA -0.349 58.669 59.018 -0.001 0.000 1.347 172 C CB 0.864 28.632 27.740 0.047 0.000 1.764 172 C HN 0.809 nan 8.230 nan 0.000 0.489 173 T N 4.605 119.143 114.554 -0.027 0.000 2.767 173 T HA 0.380 4.731 4.350 0.001 0.000 0.288 173 T C 0.284 174.991 174.700 0.012 0.000 0.963 173 T CA 0.213 62.309 62.100 -0.007 0.000 1.019 173 T CB 0.984 69.872 68.868 0.032 0.000 0.923 173 T HN 0.876 nan 8.240 nan 0.000 0.468 174 T N 5.699 120.258 114.554 0.010 0.000 2.933 174 T HA 0.100 4.451 4.350 0.001 0.000 0.306 174 T C 0.211 174.909 174.700 -0.004 0.000 1.045 174 T CA 0.032 62.093 62.100 -0.066 0.000 1.143 174 T CB 0.115 68.832 68.868 -0.251 0.000 1.003 174 T HN 0.288 nan 8.240 nan 0.000 0.540 175 K N 3.457 123.844 120.400 -0.021 0.000 2.468 175 K HA 0.415 4.736 4.320 0.001 0.000 0.252 175 K C -2.396 174.207 176.600 0.005 0.000 0.932 175 K CA -2.109 54.187 56.287 0.015 0.000 0.794 175 K CB 1.706 34.225 32.500 0.031 0.000 1.241 175 K HN 0.374 nan 8.250 nan 0.000 0.428 176 P HA 0.156 nan 4.420 nan 0.000 0.271 176 P C 0.242 177.575 177.300 0.055 0.000 1.233 176 P CA -0.236 62.878 63.100 0.023 0.000 0.789 176 P CB 1.133 32.832 31.700 -0.003 0.000 0.951 177 K N -0.076 120.358 120.400 0.057 0.000 2.009 177 K HA -0.039 4.281 4.320 0.001 0.000 0.210 177 K C 0.734 177.419 176.600 0.141 0.000 1.049 177 K CA 1.225 57.575 56.287 0.106 0.000 0.929 177 K CB -0.319 32.228 32.500 0.078 0.000 0.714 177 K HN 0.408 nan 8.250 nan 0.000 0.440 178 L N -1.672 119.555 121.223 0.006 0.000 2.354 178 L HA 0.491 4.831 4.340 0.001 0.000 0.269 178 L C 0.724 177.342 176.870 -0.420 0.000 1.005 178 L CA -0.427 54.300 54.840 -0.189 0.000 0.819 178 L CB 2.153 44.017 42.059 -0.325 0.000 1.311 178 L HN 0.445 nan 8.230 nan 0.000 0.423 179 G N 1.374 109.793 108.800 -0.635 0.000 2.796 179 G HA2 -0.153 3.807 3.960 0.001 0.000 0.198 179 G HA3 -0.153 3.807 3.960 0.001 0.000 0.198 179 G C -0.005 174.878 174.900 -0.028 0.000 1.062 179 G CA -0.681 44.185 45.100 -0.390 0.000 0.752 179 G HN 0.336 nan 8.290 nan 0.000 0.487 180 L N 2.566 123.848 121.223 0.099 0.000 2.467 180 L HA 0.472 4.812 4.340 0.001 0.000 0.270 180 L C 1.395 178.384 176.870 0.199 0.000 1.205 180 L CA 0.334 55.270 54.840 0.160 0.000 0.828 180 L CB 1.022 43.219 42.059 0.229 0.000 1.101 180 L HN 0.548 nan 8.230 nan 0.000 0.479 181 S N 0.614 116.385 115.700 0.118 0.000 2.586 181 S HA 0.277 4.748 4.470 0.001 0.000 0.274 181 S C 1.215 175.831 174.600 0.028 0.000 1.281 181 S CA -0.364 57.882 58.200 0.077 0.000 1.035 181 S CB 1.548 64.756 63.200 0.014 0.000 0.962 181 S HN 0.824 nan 8.310 nan 0.000 0.512 182 G N 2.630 111.451 108.800 0.035 0.000 2.679 182 G HA2 -0.425 3.535 3.960 0.001 0.000 0.222 182 G HA3 -0.425 3.535 3.960 0.001 0.000 0.222 182 G C 1.304 175.965 174.900 -0.397 0.000 1.164 182 G CA 1.734 46.863 45.100 0.048 0.000 0.769 182 G HN 0.815 nan 8.290 nan 0.000 0.610 183 K N 0.937 120.722 120.400 -1.024 0.000 2.001 183 K HA -0.137 4.184 4.320 0.001 0.000 0.214 183 K C 2.274 178.608 176.600 -0.443 0.000 1.050 183 K CA 1.962 57.489 56.287 -1.265 0.000 0.934 183 K CB -0.481 31.537 32.500 -0.802 0.000 0.718 183 K HN 0.311 nan 8.250 nan 0.000 0.443 184 N N -0.637 117.937 118.700 -0.210 0.000 2.381 184 N HA -0.145 4.596 4.740 0.001 0.000 0.182 184 N C 1.563 177.080 175.510 0.011 0.000 1.025 184 N CA 0.904 53.913 53.050 -0.068 0.000 0.888 184 N CB -0.317 38.154 38.487 -0.026 0.000 0.965 184 N HN 0.310 nan 8.380 nan 0.000 0.438 185 Y N 1.511 121.767 120.300 -0.073 0.000 2.163 185 Y HA -0.059 4.491 4.550 0.001 0.000 0.288 185 Y C 2.437 178.328 175.900 -0.016 0.000 1.136 185 Y CA 1.776 59.873 58.100 -0.006 0.000 1.147 185 Y CB -0.627 37.861 38.460 0.046 0.000 0.987 185 Y HN 0.041 nan 8.280 nan 0.000 0.509 186 G N -0.141 108.746 108.800 0.146 0.000 2.442 186 G HA2 -0.352 3.609 3.960 0.001 0.000 0.219 186 G HA3 -0.352 3.609 3.960 0.001 0.000 0.219 186 G C 1.663 176.597 174.900 0.058 0.000 1.141 186 G CA 1.075 46.236 45.100 0.101 0.000 0.763 186 G HN 0.311 nan 8.290 nan 0.000 0.554 187 R N 0.716 121.233 120.500 0.029 0.000 2.091 187 R HA -0.045 4.296 4.340 0.001 0.000 0.238 187 R C 2.425 178.758 176.300 0.056 0.000 1.136 187 R CA 1.897 58.038 56.100 0.069 0.000 0.959 187 R CB -1.077 29.238 30.300 0.026 0.000 0.856 187 R HN 0.242 nan 8.270 nan 0.000 0.437 188 V N -0.080 119.811 119.914 -0.038 0.000 2.307 188 V HA -0.188 3.933 4.120 0.001 0.000 0.245 188 V C 2.434 178.484 176.094 -0.073 0.000 1.045 188 V CA 1.721 63.973 62.300 -0.081 0.000 1.024 188 V CB -0.493 31.225 31.823 -0.174 0.000 0.651 188 V HN 0.192 nan 8.190 nan 0.000 0.449 189 V N -0.490 119.366 119.914 -0.097 0.000 2.332 189 V HA -0.318 3.803 4.120 0.001 0.000 0.248 189 V C 2.257 178.375 176.094 0.041 0.000 1.055 189 V CA 2.630 64.895 62.300 -0.058 0.000 1.038 189 V CB -0.869 30.867 31.823 -0.145 0.000 0.651 189 V HN 0.685 nan 8.190 nan 0.000 0.450 190 Y N 1.349 121.626 120.300 -0.038 0.000 2.163 190 Y HA -0.156 4.395 4.550 0.001 0.000 0.288 190 Y C 2.586 178.476 175.900 -0.017 0.000 1.136 190 Y CA 1.767 59.858 58.100 -0.014 0.000 1.147 190 Y CB -0.307 38.151 38.460 -0.003 0.000 0.987 190 Y HN 0.238 nan 8.280 nan 0.000 0.509 191 E N 0.602 120.648 120.200 -0.257 0.000 2.085 191 E HA -0.212 4.139 4.350 0.001 0.000 0.194 191 E C 2.415 178.865 176.600 -0.250 0.000 0.994 191 E CA 1.313 57.510 56.400 -0.338 0.000 0.801 191 E CB -0.823 28.794 29.700 -0.138 0.000 0.743 191 E HN 0.581 nan 8.360 nan 0.000 0.453 192 A N 1.102 123.835 122.820 -0.144 0.000 1.898 192 A HA -0.087 4.234 4.320 0.001 0.000 0.216 192 A C 2.423 179.949 177.584 -0.097 0.000 1.181 192 A CA 0.926 52.905 52.037 -0.097 0.000 0.620 192 A CB -0.652 18.320 19.000 -0.047 0.000 0.819 192 A HN 0.151 nan 8.150 nan 0.000 0.442 193 L N -0.606 120.566 121.223 -0.085 0.000 2.027 193 L HA -0.183 4.157 4.340 0.001 0.000 0.206 193 L C 2.650 179.453 176.870 -0.111 0.000 1.074 193 L CA 1.939 56.741 54.840 -0.062 0.000 0.745 193 L CB -0.421 41.638 42.059 0.001 0.000 0.898 193 L HN 0.477 nan 8.230 nan 0.000 0.433 194 K N 0.329 120.605 120.400 -0.206 0.000 2.103 194 K HA -0.163 4.157 4.320 0.001 0.000 0.207 194 K C 1.984 178.476 176.600 -0.179 0.000 1.048 194 K CA 1.467 57.614 56.287 -0.232 0.000 0.930 194 K CB -0.310 31.895 32.500 -0.491 0.000 0.716 194 K HN 0.329 nan 8.250 nan 0.000 0.444 195 G N -0.711 107.977 108.800 -0.186 0.000 2.448 195 G HA2 -0.082 3.879 3.960 0.001 0.000 0.219 195 G HA3 -0.082 3.879 3.960 0.001 0.000 0.219 195 G C 0.982 175.815 174.900 -0.110 0.000 1.127 195 G CA 0.950 45.963 45.100 -0.146 0.000 0.766 195 G HN 0.571 nan 8.290 nan 0.000 0.552 196 G N -1.428 107.314 108.800 -0.096 0.000 3.288 196 G HA2 -0.068 3.893 3.960 0.001 0.000 0.219 196 G HA3 -0.068 3.893 3.960 0.001 0.000 0.219 196 G C 0.207 175.067 174.900 -0.067 0.000 0.944 196 G CA -0.341 44.713 45.100 -0.077 0.000 0.854 196 G HN 0.301 nan 8.290 nan 0.000 0.632 197 L N 0.946 122.132 121.223 -0.062 0.000 2.453 197 L HA 0.402 4.743 4.340 0.001 0.000 0.261 197 L C 0.929 177.741 176.870 -0.098 0.000 1.179 197 L CA -0.604 54.209 54.840 -0.046 0.000 0.813 197 L CB 0.687 42.738 42.059 -0.014 0.000 1.110 197 L HN -0.030 nan 8.230 nan 0.000 0.466 198 D N 0.517 120.821 120.400 -0.161 0.000 2.262 198 D HA 0.111 4.752 4.640 0.001 0.000 0.212 198 D C -0.154 175.838 176.300 -0.512 0.000 0.964 198 D CA 1.227 54.990 54.000 -0.394 0.000 0.875 198 D CB 0.480 40.949 40.800 -0.551 0.000 0.996 198 D HN 0.102 nan 8.370 nan 0.000 0.497 199 F N -0.369 119.586 119.950 0.008 0.000 2.640 199 F HA 0.494 5.022 4.527 0.001 0.000 0.324 199 F C 0.036 175.761 175.800 -0.125 0.000 1.077 199 F CA -1.129 56.848 58.000 -0.038 0.000 0.965 199 F CB 1.632 40.591 39.000 -0.069 0.000 1.351 199 F HN -0.437 nan 8.300 nan 0.000 0.487 200 V N 0.574 120.531 119.914 0.072 0.000 3.078 200 V HA 0.700 4.820 4.120 0.001 0.000 0.311 200 V C -1.181 174.707 176.094 -0.343 0.000 1.138 200 V CA -1.185 61.132 62.300 0.027 0.000 1.007 200 V CB 2.704 34.706 31.823 0.299 0.000 1.045 200 V HN 0.790 nan 8.190 nan 0.000 0.432 201 K N -0.081 120.113 120.400 -0.344 0.000 2.556 201 K HA 0.617 4.937 4.320 0.001 0.000 0.274 201 K C -1.809 174.752 176.600 -0.066 0.000 0.966 201 K CA -0.964 54.981 56.287 -0.569 0.000 0.865 201 K CB 2.237 34.313 32.500 -0.706 0.000 1.444 201 K HN 0.426 nan 8.250 nan 0.000 0.433 202 D N 1.040 121.458 120.400 0.031 0.000 2.344 202 D HA 0.145 4.785 4.640 0.001 0.000 0.244 202 D C -0.485 175.928 176.300 0.189 0.000 1.134 202 D CA 0.156 54.328 54.000 0.287 0.000 0.930 202 D CB 0.912 41.867 40.800 0.258 0.000 1.175 202 D HN 0.448 nan 8.370 nan 0.000 0.437 203 D N -0.036 120.483 120.400 0.199 0.000 2.423 203 D HA -0.019 4.622 4.640 0.001 0.000 0.255 203 D C 1.395 177.729 176.300 0.058 0.000 1.174 203 D CA -0.291 53.790 54.000 0.134 0.000 1.008 203 D CB 0.870 41.743 40.800 0.123 0.000 1.101 203 D HN 0.315 nan 8.370 nan 0.000 0.516 204 E N 0.893 121.039 120.200 -0.090 0.000 2.110 204 E HA -0.238 4.112 4.350 0.001 0.000 0.193 204 E C 0.782 177.316 176.600 -0.110 0.000 0.988 204 E CA 1.257 57.498 56.400 -0.265 0.000 0.804 204 E CB -0.672 28.560 29.700 -0.780 0.000 0.745 204 E HN 0.466 nan 8.360 nan 0.000 0.458 205 N N 0.749 119.426 118.700 -0.039 0.000 2.461 205 N HA 0.035 4.775 4.740 0.001 0.000 0.188 205 N C 0.350 175.911 175.510 0.085 0.000 1.134 205 N CA 0.110 53.172 53.050 0.019 0.000 0.878 205 N CB 0.074 38.586 38.487 0.041 0.000 0.972 205 N HN 0.093 nan 8.380 nan 0.000 0.456 206 I N 1.685 122.321 120.570 0.111 0.000 2.308 206 I HA 0.151 4.322 4.170 0.001 0.000 0.293 206 I C 0.135 176.313 176.117 0.101 0.000 1.078 206 I CA 0.214 61.607 61.300 0.155 0.000 1.292 206 I CB -0.374 37.749 38.000 0.205 0.000 1.423 206 I HN 0.250 nan 8.210 nan 0.000 0.493 207 N N 3.413 122.151 118.700 0.062 0.000 3.327 207 N HA 0.146 4.886 4.740 0.001 0.000 0.196 207 N C -0.268 175.262 175.510 0.033 0.000 1.296 207 N CA -0.277 52.788 53.050 0.025 0.000 1.122 207 N CB 0.672 39.141 38.487 -0.030 0.000 1.279 207 N HN 0.379 nan 8.380 nan 0.000 0.559 208 S N 0.513 116.196 115.700 -0.027 0.000 2.536 208 S HA 0.359 4.830 4.470 0.001 0.000 0.246 208 S C -1.815 172.699 174.600 -0.142 0.000 1.077 208 S CA -0.411 57.780 58.200 -0.015 0.000 1.091 208 S CB 0.763 64.038 63.200 0.126 0.000 1.148 208 S HN 0.241 nan 8.310 nan 0.000 0.447 209 Q N 3.193 122.778 119.800 -0.357 0.000 2.552 209 Q HA 0.541 4.882 4.340 0.001 0.000 0.289 209 Q C -2.063 173.655 176.000 -0.470 0.000 1.097 209 Q CA -1.948 53.574 55.803 -0.467 0.000 0.812 209 Q CB 1.036 29.335 28.738 -0.733 0.000 1.460 209 Q HN 0.244 nan 8.270 nan 0.000 0.452 210 P HA -0.153 nan 4.420 nan 0.000 0.219 210 P C 0.334 177.589 177.300 -0.075 0.000 1.146 210 P CA 1.223 64.248 63.100 -0.124 0.000 0.808 210 P CB 0.096 31.790 31.700 -0.011 0.000 0.779 211 F N -2.827 117.139 119.950 0.027 0.000 2.664 211 F HA 0.377 4.904 4.527 0.001 0.000 0.296 211 F C 0.827 176.645 175.800 0.029 0.000 1.125 211 F CA -0.180 57.837 58.000 0.028 0.000 1.444 211 F CB -0.375 38.645 39.000 0.033 0.000 1.114 211 F HN -0.203 nan 8.300 nan 0.000 0.576 212 M N 1.293 120.733 119.600 -0.266 0.000 2.362 212 M HA 0.306 4.786 4.480 0.001 0.000 0.242 212 M C -1.502 174.681 176.300 -0.195 0.000 0.995 212 M CA -0.515 54.726 55.300 -0.098 0.000 0.904 212 M CB 1.097 33.759 32.600 0.103 0.000 2.202 212 M HN -0.159 nan 8.290 nan 0.000 0.464 213 R N 3.140 123.579 120.500 -0.101 0.000 2.577 213 R HA 0.345 4.685 4.340 0.001 0.000 0.269 213 R C 1.067 177.362 176.300 -0.008 0.000 1.084 213 R CA -0.159 55.901 56.100 -0.068 0.000 1.163 213 R CB 0.318 30.552 30.300 -0.109 0.000 1.100 213 R HN 0.947 nan 8.270 nan 0.000 0.547 214 W N 2.480 123.709 121.300 -0.117 0.000 2.355 214 W HA -0.125 4.535 4.660 0.001 0.000 0.309 214 W C 1.162 177.616 176.519 -0.110 0.000 1.206 214 W CA 0.631 57.914 57.345 -0.103 0.000 1.284 214 W CB -0.746 28.588 29.460 -0.209 0.000 1.145 214 W HN 0.450 nan 8.180 nan 0.000 0.502 215 R N 1.225 121.097 120.500 -1.047 0.000 2.103 215 R HA -0.209 4.132 4.340 0.001 0.000 0.242 215 R C 2.086 178.298 176.300 -0.148 0.000 1.142 215 R CA 2.606 58.209 56.100 -0.828 0.000 0.960 215 R CB -0.518 29.099 30.300 -1.139 0.000 0.858 215 R HN 0.280 nan 8.270 nan 0.000 0.439 216 E N 0.188 120.336 120.200 -0.086 0.000 2.077 216 E HA -0.182 4.168 4.350 0.001 0.000 0.193 216 E C 1.991 178.766 176.600 0.292 0.000 0.989 216 E CA 1.017 57.483 56.400 0.110 0.000 0.800 216 E CB -0.168 29.652 29.700 0.200 0.000 0.746 216 E HN 0.238 nan 8.360 nan 0.000 0.452 217 R N -0.341 120.319 120.500 0.266 0.000 2.081 217 R HA -0.180 4.160 4.340 0.001 0.000 0.235 217 R C 1.827 178.370 176.300 0.406 0.000 1.131 217 R CA 1.331 57.607 56.100 0.293 0.000 0.960 217 R CB -0.200 30.192 30.300 0.154 0.000 0.856 217 R HN 0.196 nan 8.270 nan 0.000 0.436 218 Y N 0.218 120.637 120.300 0.198 0.000 2.145 218 Y HA -0.209 4.342 4.550 0.001 0.000 0.286 218 Y C 2.096 178.033 175.900 0.061 0.000 1.145 218 Y CA 0.791 58.998 58.100 0.178 0.000 1.148 218 Y CB -0.572 38.051 38.460 0.271 0.000 0.981 218 Y HN 0.071 nan 8.280 nan 0.000 0.507 219 L N -1.224 120.124 121.223 0.209 0.000 1.994 219 L HA -0.222 4.119 4.340 0.001 0.000 0.208 219 L C 2.273 179.112 176.870 -0.052 0.000 1.071 219 L CA 1.758 56.590 54.840 -0.013 0.000 0.745 219 L CB -1.592 40.380 42.059 -0.145 0.000 0.892 219 L HN 0.164 nan 8.230 nan 0.000 0.431 220 F N -0.650 119.353 119.950 0.089 0.000 2.186 220 F HA -0.176 4.351 4.527 0.001 0.000 0.299 220 F C 2.421 178.255 175.800 0.057 0.000 1.090 220 F CA 1.400 59.440 58.000 0.067 0.000 1.307 220 F CB -0.619 38.431 39.000 0.085 0.000 1.019 220 F HN 0.045 nan 8.300 nan 0.000 0.489 221 T N -0.064 114.641 114.554 0.251 0.000 2.867 221 T HA -0.157 4.193 4.350 0.001 0.000 0.268 221 T C 2.001 176.747 174.700 0.076 0.000 1.057 221 T CA 0.988 63.154 62.100 0.109 0.000 1.136 221 T CB -0.107 68.772 68.868 0.019 0.000 0.874 221 T HN 0.057 nan 8.240 nan 0.000 0.466 222 M N 0.894 120.536 119.600 0.070 0.000 2.319 222 M HA 0.066 4.546 4.480 0.001 0.000 0.265 222 M C 2.257 178.582 176.300 0.042 0.000 1.068 222 M CA 1.090 56.416 55.300 0.043 0.000 1.118 222 M CB -0.861 31.740 32.600 0.000 0.000 1.395 222 M HN 0.208 nan 8.290 nan 0.000 0.435 223 E N 0.834 121.063 120.200 0.047 0.000 2.072 223 E HA -0.043 4.307 4.350 0.001 0.000 0.191 223 E C 1.912 178.534 176.600 0.036 0.000 0.985 223 E CA 1.770 58.190 56.400 0.033 0.000 0.801 223 E CB -0.152 29.576 29.700 0.048 0.000 0.750 223 E HN 0.333 nan 8.360 nan 0.000 0.452 224 A N 0.166 123.031 122.820 0.075 0.000 1.898 224 A HA -0.088 4.232 4.320 0.001 0.000 0.216 224 A C 2.494 180.166 177.584 0.145 0.000 1.181 224 A CA 1.520 53.619 52.037 0.103 0.000 0.620 224 A CB -0.731 18.349 19.000 0.134 0.000 0.819 224 A HN 0.195 nan 8.150 nan 0.000 0.442 225 V N 1.146 121.126 119.914 0.110 0.000 2.295 225 V HA -0.246 3.874 4.120 0.001 0.000 0.246 225 V C 2.155 178.310 176.094 0.102 0.000 1.049 225 V CA 2.094 64.465 62.300 0.117 0.000 1.024 225 V CB -0.871 31.022 31.823 0.117 0.000 0.648 225 V HN 0.563 nan 8.190 nan 0.000 0.447 226 N N -0.114 118.630 118.700 0.074 0.000 2.396 226 N HA -0.090 4.650 4.740 0.001 0.000 0.180 226 N C 1.779 177.326 175.510 0.062 0.000 1.028 226 N CA 0.872 53.957 53.050 0.057 0.000 0.893 226 N CB -0.118 38.389 38.487 0.033 0.000 0.967 226 N HN 0.535 nan 8.380 nan 0.000 0.440 227 K N 0.976 121.417 120.400 0.069 0.000 2.031 227 K HA 0.078 4.399 4.320 0.001 0.000 0.205 227 K C 2.068 178.797 176.600 0.215 0.000 1.049 227 K CA 0.868 57.200 56.287 0.074 0.000 0.939 227 K CB -0.085 32.348 32.500 -0.112 0.000 0.717 227 K HN 0.053 nan 8.250 nan 0.000 0.438 228 A N 1.212 124.202 122.820 0.285 0.000 1.908 228 A HA -0.218 4.103 4.320 0.001 0.000 0.218 228 A C 2.284 179.931 177.584 0.104 0.000 1.181 228 A CA 2.215 54.374 52.037 0.205 0.000 0.627 228 A CB -0.710 18.369 19.000 0.132 0.000 0.818 228 A HN 0.288 nan 8.150 nan 0.000 0.445 229 S N -0.512 115.240 115.700 0.088 0.000 2.348 229 S HA -0.030 4.441 4.470 0.001 0.000 0.221 229 S C 2.171 176.801 174.600 0.050 0.000 1.033 229 S CA 1.547 59.780 58.200 0.054 0.000 1.010 229 S CB -0.494 62.736 63.200 0.050 0.000 0.891 229 S HN 0.868 nan 8.310 nan 0.000 0.442 230 A N 0.569 123.424 122.820 0.058 0.000 2.070 230 A HA 0.303 4.623 4.320 0.001 0.000 0.220 230 A C 2.132 179.748 177.584 0.054 0.000 1.159 230 A CA 1.584 53.649 52.037 0.048 0.000 0.656 230 A CB -0.794 18.232 19.000 0.042 0.000 0.800 230 A HN 0.718 nan 8.150 nan 0.000 0.453 231 A N -1.029 121.838 122.820 0.078 0.000 2.238 231 A HA 0.237 4.558 4.320 0.001 0.000 0.210 231 A C 1.854 179.461 177.584 0.039 0.000 1.179 231 A CA 1.671 53.754 52.037 0.077 0.000 0.827 231 A CB -0.324 18.761 19.000 0.143 0.000 0.856 231 A HN 0.720 nan 8.150 nan 0.000 0.488 232 T N -6.695 107.875 114.554 0.027 0.000 2.993 232 T HA 0.409 4.760 4.350 0.001 0.000 0.260 232 T C 1.317 176.020 174.700 0.005 0.000 0.939 232 T CA 1.073 63.176 62.100 0.006 0.000 0.886 232 T CB 0.124 68.986 68.868 -0.010 0.000 1.209 232 T HN 1.600 nan 8.240 nan 0.000 0.518 233 G N 1.443 110.251 108.800 0.013 0.000 2.143 233 G HA2 -0.207 3.754 3.960 0.001 0.000 0.248 233 G HA3 -0.207 3.754 3.960 0.001 0.000 0.248 233 G C -0.309 174.594 174.900 0.006 0.000 0.991 233 G CA 0.355 45.462 45.100 0.012 0.000 0.689 233 G HN 0.703 nan 8.290 nan 0.000 0.522 234 E N -1.246 118.954 120.200 0.000 0.000 2.281 234 E HA 0.580 4.930 4.350 0.001 0.000 0.262 234 E C -0.252 176.343 176.600 -0.008 0.000 0.933 234 E CA -1.109 55.283 56.400 -0.014 0.000 0.809 234 E CB 2.373 32.051 29.700 -0.037 0.000 1.242 234 E HN 0.039 nan 8.360 nan 0.000 0.418 235 V N 3.202 123.103 119.914 -0.021 0.000 2.389 235 V HA 0.117 4.237 4.120 0.001 0.000 0.264 235 V C 0.021 176.103 176.094 -0.021 0.000 1.049 235 V CA -0.135 62.162 62.300 -0.005 0.000 0.932 235 V CB 0.241 32.062 31.823 -0.003 0.000 1.011 235 V HN 0.438 nan 8.190 nan 0.000 0.475 236 K N 3.261 123.672 120.400 0.019 0.000 2.123 236 K HA 0.843 5.163 4.320 0.001 0.000 0.248 236 K C 0.169 176.848 176.600 0.133 0.000 0.969 236 K CA -0.416 55.891 56.287 0.034 0.000 0.882 236 K CB 2.237 34.769 32.500 0.052 0.000 1.080 236 K HN 0.801 nan 8.250 nan 0.000 0.441 237 G N 0.218 109.157 108.800 0.233 0.000 2.720 237 G HA2 0.396 4.356 3.960 0.001 0.000 0.295 237 G HA3 0.396 4.356 3.960 0.001 0.000 0.295 237 G C -2.074 173.119 174.900 0.489 0.000 1.437 237 G CA -0.439 44.900 45.100 0.398 0.000 0.886 237 G HN 0.602 nan 8.290 nan 0.000 0.509 238 H N 0.232 119.464 119.070 0.270 0.000 2.689 238 H HA 0.537 5.094 4.556 0.001 0.000 0.346 238 H C -1.021 174.443 175.328 0.226 0.000 1.037 238 H CA -0.823 55.346 56.048 0.201 0.000 1.234 238 H CB 0.957 30.800 29.762 0.136 0.000 1.572 238 H HN 0.365 nan 8.280 nan 0.000 0.524 239 Y N 5.698 125.683 120.300 -0.525 0.000 2.733 239 Y HA 0.047 4.597 4.550 0.001 0.000 0.359 239 Y C 0.228 175.919 175.900 -0.348 0.000 1.242 239 Y CA -0.266 57.586 58.100 -0.412 0.000 1.715 239 Y CB -0.886 37.327 38.460 -0.412 0.000 1.365 239 Y HN 0.462 nan 8.280 nan 0.000 0.488 240 L N 3.835 125.025 121.223 -0.055 0.000 2.369 240 L HA 0.142 4.482 4.340 0.001 0.000 0.279 240 L C 0.796 177.642 176.870 -0.041 0.000 1.108 240 L CA 0.077 54.830 54.840 -0.145 0.000 0.852 240 L CB 0.276 42.017 42.059 -0.529 0.000 1.169 240 L HN 0.559 nan 8.230 nan 0.000 0.452 241 N N 2.206 120.947 118.700 0.068 0.000 2.420 241 N HA 0.126 4.866 4.740 0.001 0.000 0.262 241 N C 0.748 176.328 175.510 0.118 0.000 1.144 241 N CA -0.424 52.680 53.050 0.091 0.000 0.952 241 N CB 1.093 39.642 38.487 0.105 0.000 1.081 241 N HN 0.514 nan 8.380 nan 0.000 0.480 242 V N 0.505 120.428 119.914 0.016 0.000 3.542 242 V HA 0.174 4.294 4.120 0.001 0.000 0.296 242 V C 0.652 176.642 176.094 -0.173 0.000 1.364 242 V CA -0.250 62.001 62.300 -0.082 0.000 1.118 242 V CB -0.181 31.551 31.823 -0.152 0.000 0.972 242 V HN 0.428 nan 8.190 nan 0.000 0.430 243 T N 3.157 117.642 114.554 -0.116 0.000 2.871 243 T HA 0.550 4.900 4.350 0.001 0.000 0.296 243 T C 0.204 174.807 174.700 -0.162 0.000 0.998 243 T CA 1.183 63.207 62.100 -0.127 0.000 1.162 243 T CB 0.543 69.362 68.868 -0.082 0.000 0.947 243 T HN 1.070 nan 8.240 nan 0.000 0.536 244 A N 2.195 124.911 122.820 -0.175 0.000 2.588 244 A HA 0.839 5.159 4.320 0.001 0.000 0.290 244 A C 1.053 178.554 177.584 -0.139 0.000 1.136 244 A CA -0.198 51.731 52.037 -0.180 0.000 0.681 244 A CB 0.329 19.178 19.000 -0.251 0.000 1.282 244 A HN 0.752 nan 8.150 nan 0.000 0.421 245 A N -0.345 122.404 122.820 -0.120 0.000 1.898 245 A HA 0.335 4.655 4.320 0.001 0.000 0.216 245 A C 1.346 178.876 177.584 -0.090 0.000 1.181 245 A CA 2.389 54.371 52.037 -0.091 0.000 0.620 245 A CB -0.827 18.129 19.000 -0.073 0.000 0.819 245 A HN 1.926 nan 8.150 nan 0.000 0.442 246 T N -5.166 109.330 114.554 -0.097 0.000 2.932 246 T HA 0.490 4.840 4.350 0.001 0.000 0.289 246 T C 0.645 175.280 174.700 -0.108 0.000 1.039 246 T CA -0.094 61.956 62.100 -0.083 0.000 1.024 246 T CB 1.369 70.203 68.868 -0.057 0.000 1.090 246 T HN 0.040 nan 8.240 nan 0.000 0.496 247 M N 0.911 120.455 119.600 -0.094 0.000 2.149 247 M HA -0.047 4.434 4.480 0.001 0.000 0.261 247 M C 1.780 178.037 176.300 -0.071 0.000 1.064 247 M CA 1.829 57.048 55.300 -0.136 0.000 1.102 247 M CB -1.025 31.532 32.600 -0.073 0.000 1.369 247 M HN 0.824 nan 8.290 nan 0.000 0.408 248 E N -0.304 119.910 120.200 0.023 0.000 2.051 248 E HA -0.209 4.142 4.350 0.001 0.000 0.192 248 E C 2.003 178.603 176.600 -0.001 0.000 0.991 248 E CA 1.514 57.963 56.400 0.081 0.000 0.799 248 E CB -0.376 29.347 29.700 0.038 0.000 0.748 248 E HN 0.510 nan 8.360 nan 0.000 0.449 249 E N 0.068 120.217 120.200 -0.084 0.000 2.153 249 E HA -0.114 4.236 4.350 0.001 0.000 0.194 249 E C 1.818 178.254 176.600 -0.274 0.000 0.988 249 E CA 1.157 57.456 56.400 -0.168 0.000 0.811 249 E CB -0.080 29.512 29.700 -0.179 0.000 0.746 249 E HN 0.270 nan 8.360 nan 0.000 0.466 250 M N -1.089 118.353 119.600 -0.264 0.000 2.077 250 M HA -0.153 4.328 4.480 0.001 0.000 0.261 250 M C 1.842 177.937 176.300 -0.343 0.000 1.070 250 M CA 1.326 56.418 55.300 -0.348 0.000 1.125 250 M CB -0.451 31.924 32.600 -0.375 0.000 1.339 250 M HN 0.154 nan 8.290 nan 0.000 0.409 251 Y N 0.520 120.636 120.300 -0.306 0.000 2.114 251 Y HA -0.252 4.299 4.550 0.001 0.000 0.282 251 Y C 2.690 178.440 175.900 -0.250 0.000 1.165 251 Y CA 1.611 59.508 58.100 -0.337 0.000 1.148 251 Y CB -1.173 37.176 38.460 -0.186 0.000 0.972 251 Y HN 0.265 nan 8.280 nan 0.000 0.504 252 A N 0.088 122.899 122.820 -0.016 0.000 1.948 252 A HA -0.250 4.071 4.320 0.001 0.000 0.220 252 A C 2.315 179.873 177.584 -0.044 0.000 1.177 252 A CA 2.062 54.095 52.037 -0.007 0.000 0.636 252 A CB -0.536 18.448 19.000 -0.027 0.000 0.815 252 A HN 0.471 nan 8.150 nan 0.000 0.449 253 R N -0.958 119.322 120.500 -0.367 0.000 2.093 253 R HA 0.104 4.445 4.340 0.001 0.000 0.224 253 R C 2.519 178.851 176.300 0.052 0.000 1.101 253 R CA 0.945 56.778 56.100 -0.445 0.000 0.979 253 R CB -0.387 29.417 30.300 -0.827 0.000 0.877 253 R HN 0.488 nan 8.270 nan 0.000 0.441 254 A N 1.641 124.346 122.820 -0.193 0.000 1.902 254 A HA -0.183 4.137 4.320 0.001 0.000 0.217 254 A C 1.707 179.274 177.584 -0.029 0.000 1.181 254 A CA 1.588 53.384 52.037 -0.402 0.000 0.623 254 A CB -0.644 17.589 19.000 -1.280 0.000 0.818 254 A HN 0.372 nan 8.150 nan 0.000 0.443 255 N N -1.618 117.163 118.700 0.135 0.000 2.188 255 N HA -0.110 4.631 4.740 0.001 0.000 0.184 255 N C 1.475 177.261 175.510 0.459 0.000 1.018 255 N CA 1.237 54.545 53.050 0.431 0.000 0.858 255 N CB -0.221 38.469 38.487 0.338 0.000 0.989 255 N HN 0.461 nan 8.380 nan 0.000 0.426 256 F N 1.866 121.991 119.950 0.292 0.000 2.186 256 F HA 0.035 4.562 4.527 0.001 0.000 0.299 256 F C 2.193 178.227 175.800 0.390 0.000 1.090 256 F CA 0.712 58.910 58.000 0.330 0.000 1.307 256 F CB -0.523 38.722 39.000 0.408 0.000 1.019 256 F HN -0.036 nan 8.300 nan 0.000 0.489 257 A N -0.040 123.052 122.820 0.454 0.000 1.969 257 A HA -0.175 4.146 4.320 0.001 0.000 0.218 257 A C 2.383 180.090 177.584 0.206 0.000 1.169 257 A CA 1.538 53.737 52.037 0.269 0.000 0.635 257 A CB -0.697 18.457 19.000 0.256 0.000 0.810 257 A HN 0.366 nan 8.150 nan 0.000 0.445 258 K N 0.128 120.725 120.400 0.327 0.000 2.025 258 K HA -0.159 4.161 4.320 0.001 0.000 0.207 258 K C 1.796 178.490 176.600 0.156 0.000 1.049 258 K CA 1.600 58.056 56.287 0.281 0.000 0.933 258 K CB -0.229 32.517 32.500 0.411 0.000 0.714 258 K HN 0.628 nan 8.250 nan 0.000 0.438 259 E N 0.822 121.120 120.200 0.164 0.000 2.070 259 E HA -0.191 4.160 4.350 0.001 0.000 0.197 259 E C 1.946 178.549 176.600 0.006 0.000 1.004 259 E CA 1.374 57.834 56.400 0.099 0.000 0.805 259 E CB -0.160 29.638 29.700 0.164 0.000 0.744 259 E HN 0.316 nan 8.360 nan 0.000 0.451 260 L N -0.416 120.754 121.223 -0.089 0.000 2.610 260 L HA 0.077 4.418 4.340 0.001 0.000 0.232 260 L C 1.548 178.397 176.870 -0.034 0.000 1.149 260 L CA 0.489 55.258 54.840 -0.120 0.000 0.872 260 L CB -0.293 41.615 42.059 -0.253 0.000 0.992 260 L HN 0.380 nan 8.230 nan 0.000 0.447 261 G N -0.443 108.363 108.800 0.010 0.000 2.175 261 G HA2 -0.301 3.659 3.960 0.001 0.000 0.244 261 G HA3 -0.301 3.659 3.960 0.001 0.000 0.244 261 G C 0.459 175.387 174.900 0.047 0.000 0.982 261 G CA 0.348 45.465 45.100 0.029 0.000 0.641 261 G HN 0.343 nan 8.290 nan 0.000 0.527 262 S N -0.585 115.147 115.700 0.052 0.000 2.563 262 S HA 0.245 4.715 4.470 0.001 0.000 0.294 262 S C 1.616 176.268 174.600 0.087 0.000 1.279 262 S CA 0.603 58.847 58.200 0.074 0.000 1.069 262 S CB 1.376 64.613 63.200 0.062 0.000 0.828 262 S HN 1.306 nan 8.310 nan 0.000 0.497 263 V N 6.104 126.079 119.914 0.102 0.000 3.306 263 V HA 0.416 4.537 4.120 0.001 0.000 0.264 263 V C 0.541 176.680 176.094 0.077 0.000 1.149 263 V CA 1.051 63.410 62.300 0.098 0.000 1.143 263 V CB -0.625 31.279 31.823 0.135 0.000 0.767 263 V HN 0.774 nan 8.190 nan 0.000 0.476 264 I N -0.209 120.400 120.570 0.065 0.000 3.004 264 I HA 0.475 4.646 4.170 0.001 0.000 0.305 264 I C -1.542 174.550 176.117 -0.042 0.000 1.312 264 I CA -1.053 60.224 61.300 -0.039 0.000 0.992 264 I CB 2.364 40.267 38.000 -0.161 0.000 1.282 264 I HN 0.162 nan 8.210 nan 0.000 0.449 265 I N 2.929 123.433 120.570 -0.110 0.000 3.102 265 I HA 0.613 4.783 4.170 0.001 0.000 0.310 265 I C -1.344 174.682 176.117 -0.152 0.000 1.246 265 I CA -0.939 60.312 61.300 -0.082 0.000 0.979 265 I CB 2.252 40.252 38.000 0.001 0.000 1.267 265 I HN 0.686 nan 8.210 nan 0.000 0.451 266 M N 3.521 123.076 119.600 -0.075 0.000 2.644 266 M HA 0.837 5.318 4.480 0.001 0.000 0.304 266 M C -1.454 174.844 176.300 -0.004 0.000 1.215 266 M CA -0.756 54.534 55.300 -0.017 0.000 0.871 266 M CB 2.811 35.483 32.600 0.121 0.000 1.740 266 M HN 0.750 nan 8.290 nan 0.000 0.464 267 I N -1.475 119.093 120.570 -0.003 0.000 2.865 267 I HA 0.666 4.837 4.170 0.001 0.000 0.302 267 I C -1.482 174.631 176.117 -0.007 0.000 1.140 267 I CA -0.853 60.428 61.300 -0.031 0.000 1.021 267 I CB 2.276 40.236 38.000 -0.067 0.000 1.233 267 I HN 0.572 nan 8.210 nan 0.000 0.427 271 V N 2.215 122.129 119.914 0.001 0.000 3.078 271 V HA -0.152 3.968 4.120 0.001 0.000 0.265 271 V C 2.312 178.373 176.094 -0.056 0.000 1.122 271 V CA 2.015 64.299 62.300 -0.027 0.000 1.141 271 V CB -0.463 31.342 31.823 -0.030 0.000 0.735 271 V HN 0.528 nan 8.190 nan 0.000 0.498 272 I N -1.135 119.401 120.570 -0.056 0.000 2.493 272 I HA 0.351 4.522 4.170 0.001 0.000 0.254 272 I C 1.044 177.111 176.117 -0.083 0.000 1.160 272 I CA 0.949 62.205 61.300 -0.073 0.000 1.445 272 I CB -0.727 37.224 38.000 -0.080 0.000 1.086 272 I HN 0.333 nan 8.210 nan 0.000 0.433 273 G N -0.205 108.541 108.800 -0.090 0.000 2.617 273 G HA2 -0.187 3.773 3.960 0.001 0.000 0.686 273 G HA3 -0.187 3.773 3.960 0.001 0.000 0.686 273 G C -0.314 174.576 174.900 -0.017 0.000 1.214 273 G CA -0.208 44.799 45.100 -0.155 0.000 0.796 273 G HN 0.095 nan 8.290 nan 0.000 0.654 274 Y N 0.717 121.007 120.300 -0.018 0.000 2.069 274 Y HA -0.167 4.383 4.550 0.001 0.000 0.278 274 Y C 3.355 179.239 175.900 -0.027 0.000 1.175 274 Y CA 2.496 60.582 58.100 -0.022 0.000 1.134 274 Y CB -1.322 37.108 38.460 -0.049 0.000 0.965 274 Y HN 0.651 nan 8.280 nan 0.000 0.498 275 T N -0.007 114.622 114.554 0.125 0.000 2.746 275 T HA -0.148 4.202 4.350 0.001 0.000 0.267 275 T C 2.189 176.897 174.700 0.014 0.000 1.039 275 T CA 1.455 63.588 62.100 0.055 0.000 1.142 275 T CB -0.602 68.281 68.868 0.024 0.000 0.866 275 T HN 0.435 nan 8.240 nan 0.000 0.444 276 A N 0.764 123.574 122.820 -0.015 0.000 1.968 276 A HA 0.071 4.392 4.320 0.001 0.000 0.217 276 A C 2.242 179.791 177.584 -0.059 0.000 1.169 276 A CA 0.884 52.880 52.037 -0.069 0.000 0.638 276 A CB -0.639 18.303 19.000 -0.098 0.000 0.812 276 A HN 0.517 nan 8.150 nan 0.000 0.446 277 I N -0.674 119.896 120.570 -0.000 0.000 2.202 277 I HA -0.293 3.878 4.170 0.001 0.000 0.242 277 I C 2.747 178.875 176.117 0.018 0.000 1.091 277 I CA 1.401 62.709 61.300 0.013 0.000 1.368 277 I CB -0.418 37.626 38.000 0.074 0.000 1.058 277 I HN 0.402 nan 8.210 nan 0.000 0.410 278 Q N 0.027 119.851 119.800 0.041 0.000 2.170 278 Q HA -0.175 4.165 4.340 0.001 0.000 0.203 278 Q C 2.204 178.227 176.000 0.038 0.000 0.976 278 Q CA 1.964 57.794 55.803 0.045 0.000 0.858 278 Q CB -0.176 28.594 28.738 0.053 0.000 0.907 278 Q HN 0.528 nan 8.270 nan 0.000 0.433 279 T N 0.627 115.189 114.554 0.013 0.000 2.777 279 T HA -0.095 4.256 4.350 0.001 0.000 0.266 279 T C 1.729 176.449 174.700 0.033 0.000 1.040 279 T CA 0.912 63.021 62.100 0.016 0.000 1.141 279 T CB -0.005 68.827 68.868 -0.060 0.000 0.868 279 T HN 0.167 nan 8.240 nan 0.000 0.444 280 M N 1.110 120.691 119.600 -0.032 0.000 2.319 280 M HA 0.179 4.659 4.480 0.001 0.000 0.265 280 M C 2.733 179.113 176.300 0.133 0.000 1.068 280 M CA 0.741 56.048 55.300 0.011 0.000 1.118 280 M CB -1.470 31.077 32.600 -0.089 0.000 1.395 280 M HN 0.297 nan 8.290 nan 0.000 0.435 281 A N 0.217 123.084 122.820 0.078 0.000 1.933 281 A HA -0.202 4.118 4.320 0.001 0.000 0.218 281 A C 2.348 179.988 177.584 0.094 0.000 1.175 281 A CA 1.977 54.056 52.037 0.071 0.000 0.628 281 A CB -0.550 18.475 19.000 0.042 0.000 0.814 281 A HN 0.498 nan 8.150 nan 0.000 0.444 282 K N -1.836 118.633 120.400 0.115 0.000 2.062 282 K HA -0.168 4.153 4.320 0.001 0.000 0.205 282 K C 1.836 178.525 176.600 0.149 0.000 1.051 282 K CA 1.250 57.601 56.287 0.107 0.000 0.941 282 K CB -0.348 32.214 32.500 0.103 0.000 0.719 282 K HN 0.586 nan 8.250 nan 0.000 0.440 283 W N 1.341 122.681 121.300 0.066 0.000 2.338 283 W HA -0.236 4.424 4.660 0.001 0.000 0.304 283 W C 1.845 178.397 176.519 0.055 0.000 1.212 283 W CA 2.480 59.888 57.345 0.104 0.000 1.264 283 W CB -0.322 29.243 29.460 0.175 0.000 1.142 283 W HN 0.193 nan 8.180 nan 0.000 0.512 284 A N 0.374 123.353 122.820 0.265 0.000 1.969 284 A HA -0.170 4.151 4.320 0.001 0.000 0.218 284 A C 1.909 179.431 177.584 -0.104 0.000 1.169 284 A CA 1.902 53.976 52.037 0.061 0.000 0.635 284 A CB -0.797 18.305 19.000 0.169 0.000 0.810 284 A HN 0.331 nan 8.150 nan 0.000 0.445 285 R N 0.378 120.844 120.500 -0.056 0.000 2.115 285 R HA -0.072 4.268 4.340 0.001 0.000 0.226 285 R C 0.719 176.947 176.300 -0.120 0.000 1.100 285 R CA 1.898 57.956 56.100 -0.069 0.000 0.980 285 R CB -0.457 29.825 30.300 -0.030 0.000 0.875 285 R HN 0.396 nan 8.270 nan 0.000 0.445 286 D N -0.496 119.800 120.400 -0.174 0.000 2.333 286 D HA 0.027 4.668 4.640 0.001 0.000 0.208 286 D C 0.227 176.334 176.300 -0.321 0.000 0.984 286 D CA 0.670 54.546 54.000 -0.208 0.000 0.873 286 D CB 0.096 40.789 40.800 -0.178 0.000 0.935 286 D HN 0.286 nan 8.370 nan 0.000 0.521 287 N N 1.217 119.614 118.700 -0.505 0.000 2.282 287 N HA -0.014 4.727 4.740 0.001 0.000 0.240 287 N C -0.847 174.445 175.510 -0.364 0.000 1.182 287 N CA -0.024 52.685 53.050 -0.568 0.000 0.874 287 N CB 1.105 38.886 38.487 -1.178 0.000 1.126 287 N HN -0.053 nan 8.380 nan 0.000 0.516 288 D N 1.188 121.446 120.400 -0.236 0.000 2.735 288 D HA -0.214 4.426 4.640 0.001 0.000 0.235 288 D C -0.179 176.061 176.300 -0.100 0.000 1.175 288 D CA 0.900 54.821 54.000 -0.131 0.000 0.683 288 D CB -0.922 39.824 40.800 -0.090 0.000 1.008 288 D HN 0.324 nan 8.370 nan 0.000 0.416 289 M N 0.143 119.681 119.600 -0.103 0.000 2.530 289 M HA 0.490 4.971 4.480 0.001 0.000 0.307 289 M C -0.981 175.307 176.300 -0.021 0.000 1.161 289 M CA -0.682 54.607 55.300 -0.018 0.000 0.903 289 M CB 1.894 34.548 32.600 0.089 0.000 1.711 289 M HN 0.070 nan 8.290 nan 0.000 0.451 290 I N 4.401 124.940 120.570 -0.050 0.000 2.352 290 I HA 0.236 4.407 4.170 0.001 0.000 0.290 290 I C -0.915 175.077 176.117 -0.209 0.000 1.036 290 I CA -0.689 60.518 61.300 -0.156 0.000 1.336 290 I CB 0.832 38.696 38.000 -0.227 0.000 1.407 290 I HN 0.501 nan 8.210 nan 0.000 0.497 291 L N 8.062 129.164 121.223 -0.202 0.000 2.264 291 L HA 0.331 4.672 4.340 0.001 0.000 0.287 291 L C -0.395 176.306 176.870 -0.281 0.000 1.039 291 L CA -0.165 54.572 54.840 -0.172 0.000 0.829 291 L CB 0.375 42.397 42.059 -0.062 0.000 1.211 291 L HN 0.473 nan 8.230 nan 0.000 0.427 292 H N 4.217 123.019 119.070 -0.446 0.000 2.489 292 H HA 0.562 5.119 4.556 0.001 0.000 0.322 292 H C -1.253 173.963 175.328 -0.187 0.000 1.091 292 H CA -0.509 55.277 56.048 -0.437 0.000 1.291 292 H CB 1.340 30.611 29.762 -0.817 0.000 1.436 292 H HN 0.623 nan 8.280 nan 0.000 0.480 293 L N 6.257 127.114 121.223 -0.610 0.000 2.298 293 L HA 0.234 4.574 4.340 0.001 0.000 0.284 293 L C -1.158 175.442 176.870 -0.451 0.000 1.013 293 L CA -0.573 54.050 54.840 -0.363 0.000 0.824 293 L CB 0.748 42.686 42.059 -0.202 0.000 1.221 293 L HN 0.773 nan 8.230 nan 0.000 0.418 294 H N 4.407 123.278 119.070 -0.332 0.000 2.668 294 H HA 0.224 4.781 4.556 0.001 0.000 0.303 294 H C 0.469 175.577 175.328 -0.367 0.000 1.074 294 H CA -0.401 55.354 56.048 -0.490 0.000 1.406 294 H CB 0.992 30.631 29.762 -0.205 0.000 1.442 294 H HN 0.791 nan 8.280 nan 0.000 0.482 295 R N 3.538 123.686 120.500 -0.587 0.000 2.362 295 R HA 0.174 4.514 4.340 0.001 0.000 0.204 295 R C 0.568 176.848 176.300 -0.034 0.000 1.088 295 R CA 0.354 56.331 56.100 -0.205 0.000 1.121 295 R CB -0.647 29.514 30.300 -0.231 0.000 0.954 295 R HN 0.454 nan 8.270 nan 0.000 0.478 296 A N 1.016 124.010 122.820 0.289 0.000 2.615 296 A HA 0.269 4.590 4.320 0.001 0.000 0.240 296 A C 1.709 179.320 177.584 0.045 0.000 1.003 296 A CA 0.887 53.050 52.037 0.210 0.000 0.778 296 A CB -0.714 18.332 19.000 0.076 0.000 0.907 296 A HN 0.897 nan 8.150 nan 0.000 0.507 297 G N 2.116 110.913 108.800 -0.005 0.000 2.189 297 G HA2 -0.412 3.548 3.960 0.001 0.000 0.267 297 G HA3 -0.412 3.548 3.960 0.001 0.000 0.267 297 G C 0.946 175.746 174.900 -0.166 0.000 0.975 297 G CA 1.343 46.414 45.100 -0.049 0.000 0.644 297 G HN 1.317 nan 8.290 nan 0.000 0.537 298 N N 0.808 119.378 118.700 -0.215 0.000 2.084 298 N HA -0.045 4.696 4.740 0.001 0.000 0.190 298 N C 2.068 177.127 175.510 -0.751 0.000 1.030 298 N CA 2.129 54.901 53.050 -0.464 0.000 0.849 298 N CB -0.359 37.997 38.487 -0.218 0.000 1.012 298 N HN 0.294 nan 8.380 nan 0.000 0.423 299 S N -1.238 114.213 115.700 -0.415 0.000 2.653 299 S HA -0.040 4.430 4.470 0.001 0.000 0.233 299 S C 1.374 175.816 174.600 -0.264 0.000 0.970 299 S CA 0.604 58.616 58.200 -0.312 0.000 0.947 299 S CB -0.451 62.632 63.200 -0.196 0.000 0.771 299 S HN 0.426 nan 8.310 nan 0.000 0.538 300 T N 0.877 115.226 114.554 -0.341 0.000 3.113 300 T HA 0.018 4.369 4.350 0.001 0.000 0.256 300 T C 0.692 175.379 174.700 -0.023 0.000 1.131 300 T CA 0.631 62.647 62.100 -0.140 0.000 1.074 300 T CB -0.070 68.764 68.868 -0.057 0.000 0.944 300 T HN 0.777 nan 8.240 nan 0.000 0.516 301 Y N -1.870 118.454 120.300 0.039 0.000 2.861 301 Y HA 0.438 4.988 4.550 0.001 0.000 0.284 301 Y C 1.516 177.449 175.900 0.055 0.000 1.006 301 Y CA -0.107 58.025 58.100 0.053 0.000 1.245 301 Y CB -0.262 38.211 38.460 0.022 0.000 1.415 301 Y HN 0.122 nan 8.280 nan 0.000 0.586 302 S N -1.029 114.646 115.700 -0.042 0.000 2.526 302 S HA 0.217 4.688 4.470 0.001 0.000 0.220 302 S C 1.696 176.328 174.600 0.052 0.000 1.017 302 S CA 0.151 58.391 58.200 0.068 0.000 0.930 302 S CB 0.245 63.435 63.200 -0.016 0.000 0.856 302 S HN 0.217 nan 8.310 nan 0.000 0.497 303 R N 1.942 122.446 120.500 0.007 0.000 2.061 303 R HA 0.160 4.500 4.340 0.001 0.000 0.230 303 R C 0.395 176.738 176.300 0.072 0.000 1.140 303 R CA 1.452 57.565 56.100 0.022 0.000 0.940 303 R CB -0.635 29.660 30.300 -0.008 0.000 0.839 303 R HN 0.310 nan 8.270 nan 0.000 0.429 304 Q N 1.050 120.908 119.800 0.096 0.000 2.313 304 Q HA -0.004 4.336 4.340 0.001 0.000 0.266 304 Q C 0.283 176.371 176.000 0.146 0.000 0.989 304 Q CA 0.379 56.254 55.803 0.119 0.000 0.890 304 Q CB 1.191 30.011 28.738 0.138 0.000 1.200 304 Q HN 0.268 nan 8.270 nan 0.000 0.396 305 K N 2.644 123.124 120.400 0.134 0.000 2.432 305 K HA -0.083 4.238 4.320 0.001 0.000 0.196 305 K C 1.049 177.743 176.600 0.157 0.000 1.038 305 K CA 0.828 57.204 56.287 0.148 0.000 0.986 305 K CB 0.407 32.984 32.500 0.128 0.000 0.782 305 K HN 0.562 nan 8.250 nan 0.000 0.485 306 N N -0.941 117.854 118.700 0.159 0.000 2.409 306 N HA -0.102 4.639 4.740 0.001 0.000 0.174 306 N C -0.116 175.546 175.510 0.252 0.000 1.037 306 N CA 0.601 53.753 53.050 0.169 0.000 0.898 306 N CB 0.089 38.659 38.487 0.137 0.000 1.010 306 N HN 0.143 nan 8.380 nan 0.000 0.445 307 H N -1.237 117.934 119.070 0.169 0.000 2.974 307 H HA 0.584 5.141 4.556 0.001 0.000 0.366 307 H C 0.153 175.649 175.328 0.280 0.000 1.155 307 H CA 0.542 56.729 56.048 0.232 0.000 1.186 307 H CB 1.714 31.597 29.762 0.202 0.000 1.799 307 H HN 0.387 nan 8.280 nan 0.000 0.541 308 G N 2.068 110.833 108.800 -0.058 0.000 2.295 308 G HA2 -0.039 3.921 3.960 0.001 0.000 0.195 308 G HA3 -0.039 3.921 3.960 0.001 0.000 0.195 308 G C -1.393 173.597 174.900 0.150 0.000 1.269 308 G CA -0.356 44.803 45.100 0.098 0.000 1.170 308 G HN 0.637 nan 8.290 nan 0.000 0.511 309 M N 1.244 120.938 119.600 0.157 0.000 2.327 309 M HA 0.357 4.837 4.480 0.001 0.000 0.298 309 M C -0.286 176.105 176.300 0.151 0.000 1.065 309 M CA -0.771 54.576 55.300 0.078 0.000 0.916 309 M CB 2.127 34.643 32.600 -0.140 0.000 1.630 309 M HN 0.583 nan 8.290 nan 0.000 0.442 310 N N 1.806 120.549 118.700 0.072 0.000 2.497 310 N HA 0.031 4.771 4.740 0.001 0.000 0.268 310 N C 0.480 175.999 175.510 0.016 0.000 1.171 310 N CA 0.212 53.328 53.050 0.109 0.000 0.948 310 N CB 0.755 39.321 38.487 0.133 0.000 1.069 310 N HN 0.672 nan 8.380 nan 0.000 0.460 311 F N 5.254 125.104 119.950 -0.167 0.000 2.176 311 F HA -0.261 4.266 4.527 0.001 0.000 0.301 311 F C 2.238 177.735 175.800 -0.505 0.000 1.071 311 F CA 1.855 59.607 58.000 -0.414 0.000 1.289 311 F CB 0.003 38.560 39.000 -0.739 0.000 1.028 311 F HN 0.707 nan 8.300 nan 0.000 0.494 312 R N -0.680 119.551 120.500 -0.449 0.000 2.193 312 R HA -0.100 4.241 4.340 0.001 0.000 0.229 312 R C 1.798 177.850 176.300 -0.414 0.000 1.110 312 R CA 1.653 57.556 56.100 -0.328 0.000 0.988 312 R CB -1.376 29.009 30.300 0.141 0.000 0.871 312 R HN 0.307 nan 8.270 nan 0.000 0.458 313 V N 1.294 120.913 119.914 -0.491 0.000 2.379 313 V HA -0.179 3.941 4.120 0.001 0.000 0.245 313 V C 2.191 177.623 176.094 -1.103 0.000 1.044 313 V CA 1.364 63.192 62.300 -0.787 0.000 1.036 313 V CB -0.352 30.949 31.823 -0.870 0.000 0.664 313 V HN 0.152 nan 8.190 nan 0.000 0.453 314 I N -0.418 119.634 120.570 -0.863 0.000 2.315 314 I HA -0.190 3.981 4.170 0.001 0.000 0.248 314 I C 2.500 178.273 176.117 -0.573 0.000 1.117 314 I CA 1.204 62.131 61.300 -0.622 0.000 1.404 314 I CB -0.829 36.982 38.000 -0.315 0.000 1.071 314 I HN 0.292 nan 8.210 nan 0.000 0.419 315 C N 0.388 119.211 119.300 -0.794 0.000 2.432 315 C HA -0.178 4.283 4.460 0.001 0.000 0.277 315 C C 2.757 177.599 174.990 -0.248 0.000 1.249 315 C CA 0.830 59.497 59.018 -0.584 0.000 1.725 315 C CB -0.926 26.465 27.740 -0.580 0.000 2.028 315 C HN 0.455 nan 8.230 nan 0.000 0.477 316 K N -0.561 119.733 120.400 -0.177 0.000 2.002 316 K HA -0.159 4.161 4.320 0.001 0.000 0.209 316 K C 1.959 178.632 176.600 0.121 0.000 1.048 316 K CA 1.601 57.963 56.287 0.125 0.000 0.930 316 K CB -0.308 32.175 32.500 -0.029 0.000 0.714 316 K HN 0.515 nan 8.250 nan 0.000 0.438 317 W N 0.856 122.037 121.300 -0.199 0.000 2.342 317 W HA -0.109 4.551 4.660 0.001 0.000 0.297 317 W C 1.997 178.356 176.519 -0.266 0.000 1.213 317 W CA 0.718 57.881 57.345 -0.304 0.000 1.251 317 W CB -0.641 28.583 29.460 -0.393 0.000 1.136 317 W HN 0.103 nan 8.180 nan 0.000 0.526 318 M N -0.607 118.992 119.600 -0.001 0.000 2.349 318 M HA -0.043 4.437 4.480 0.001 0.000 0.266 318 M C 2.037 178.282 176.300 -0.091 0.000 1.076 318 M CA 1.074 56.342 55.300 -0.053 0.000 1.126 318 M CB -1.236 31.318 32.600 -0.078 0.000 1.392 318 M HN 0.029 nan 8.290 nan 0.000 0.440 319 R N 0.114 120.538 120.500 -0.126 0.000 2.115 319 R HA -0.009 4.332 4.340 0.001 0.000 0.226 319 R C 1.955 178.158 176.300 -0.162 0.000 1.100 319 R CA 0.908 56.866 56.100 -0.237 0.000 0.980 319 R CB 0.028 30.003 30.300 -0.541 0.000 0.875 319 R HN 0.322 nan 8.270 nan 0.000 0.445 320 M N -0.336 119.220 119.600 -0.074 0.000 2.123 320 M HA -0.050 4.430 4.480 0.001 0.000 0.263 320 M C 2.486 178.782 176.300 -0.007 0.000 1.069 320 M CA 1.697 56.928 55.300 -0.115 0.000 1.133 320 M CB -0.266 32.036 32.600 -0.495 0.000 1.356 320 M HN 0.172 nan 8.290 nan 0.000 0.415 321 A N 0.031 122.841 122.820 -0.017 0.000 1.917 321 A HA -0.045 4.275 4.320 0.001 0.000 0.219 321 A C 1.909 179.520 177.584 0.045 0.000 1.182 321 A CA 2.018 54.086 52.037 0.053 0.000 0.633 321 A CB -1.078 17.929 19.000 0.011 0.000 0.819 321 A HN 0.733 nan 8.150 nan 0.000 0.448 322 G N -3.179 105.617 108.800 -0.006 0.000 2.164 322 G HA2 -0.038 3.923 3.960 0.001 0.000 0.154 322 G HA3 -0.038 3.923 3.960 0.001 0.000 0.154 322 G C 0.167 175.044 174.900 -0.038 0.000 1.014 322 G CA 0.038 45.128 45.100 -0.016 0.000 0.683 322 G HN 0.822 nan 8.290 nan 0.000 0.500 323 V N 0.760 120.641 119.914 -0.054 0.000 2.963 323 V HA 0.270 4.391 4.120 0.001 0.000 0.306 323 V C 1.281 177.323 176.094 -0.086 0.000 1.077 323 V CA 0.981 63.237 62.300 -0.073 0.000 1.124 323 V CB 1.260 33.034 31.823 -0.082 0.000 0.987 323 V HN 0.309 nan 8.190 nan 0.000 0.487 324 D N 0.589 120.928 120.400 -0.103 0.000 2.338 324 D HA 0.136 4.777 4.640 0.001 0.000 0.224 324 D C 0.514 176.864 176.300 0.083 0.000 0.967 324 D CA 0.945 54.904 54.000 -0.068 0.000 0.896 324 D CB 0.240 40.940 40.800 -0.166 0.000 1.028 324 D HN 0.715 nan 8.370 nan 0.000 0.493 325 H N -0.912 118.067 119.070 -0.151 0.000 2.731 325 H HA 0.674 5.231 4.556 0.001 0.000 0.368 325 H C -0.743 174.437 175.328 -0.247 0.000 1.168 325 H CA -0.893 55.069 56.048 -0.144 0.000 1.181 325 H CB 3.192 32.953 29.762 -0.002 0.000 1.743 325 H HN -0.148 nan 8.280 nan 0.000 0.547 326 I N 1.132 121.679 120.570 -0.038 0.000 2.735 326 I HA 0.040 4.210 4.170 0.001 0.000 0.287 326 I C -0.912 175.258 176.117 0.089 0.000 1.452 326 I CA -0.404 60.868 61.300 -0.048 0.000 1.061 326 I CB 1.513 39.489 38.000 -0.039 0.000 1.383 326 I HN 0.758 nan 8.210 nan 0.000 0.425 327 H N 6.827 125.830 119.070 -0.112 0.000 3.184 327 H HA 0.136 4.693 4.556 0.001 0.000 0.274 327 H C 0.678 175.962 175.328 -0.073 0.000 0.962 327 H CA 0.323 56.304 56.048 -0.112 0.000 1.441 327 H CB 0.865 30.489 29.762 -0.230 0.000 1.518 327 H HN 0.646 nan 8.280 nan 0.000 0.539 328 A N 3.920 126.784 122.820 0.075 0.000 2.423 328 A HA 0.363 4.684 4.320 0.001 0.000 0.246 328 A C 1.289 179.022 177.584 0.248 0.000 1.278 328 A CA 0.265 52.422 52.037 0.200 0.000 0.903 328 A CB 0.038 19.022 19.000 -0.026 0.000 0.997 328 A HN 0.969 nan 8.150 nan 0.000 0.510 329 G N -0.469 108.373 108.800 0.069 0.000 2.755 329 G HA2 0.095 4.055 3.960 0.001 0.000 0.686 329 G HA3 0.095 4.055 3.960 0.001 0.000 0.686 329 G C -0.028 174.938 174.900 0.110 0.000 1.427 329 G CA -0.243 44.885 45.100 0.046 0.000 0.873 329 G HN 1.427 nan 8.290 nan 0.000 0.580 330 T N -2.332 112.229 114.554 0.012 0.000 2.923 330 T HA 0.731 5.082 4.350 0.001 0.000 0.281 330 T C 1.145 175.825 174.700 -0.032 0.000 0.995 330 T CA 0.114 62.211 62.100 -0.007 0.000 0.985 330 T CB 2.048 70.884 68.868 -0.053 0.000 1.114 330 T HN 1.233 nan 8.240 nan 0.000 0.548 331 V N 0.245 120.126 119.914 -0.055 0.000 3.455 331 V HA 0.104 4.225 4.120 0.001 0.000 0.250 331 V C 1.863 177.906 176.094 -0.085 0.000 1.230 331 V CA 0.581 62.803 62.300 -0.130 0.000 1.105 331 V CB 0.797 32.446 31.823 -0.290 0.000 0.850 331 V HN 0.881 nan 8.190 nan 0.000 0.461 332 V N -1.966 117.943 119.914 -0.009 0.000 3.427 332 V HA 0.631 4.752 4.120 0.001 0.000 0.305 332 V C 0.917 177.068 176.094 0.096 0.000 1.412 332 V CA 0.345 62.676 62.300 0.050 0.000 1.086 332 V CB -0.256 31.616 31.823 0.082 0.000 0.964 332 V HN 0.240 nan 8.190 nan 0.000 0.439 333 G N 1.555 110.372 108.800 0.028 0.000 2.508 333 G HA2 0.312 4.272 3.960 0.001 0.000 0.278 333 G HA3 0.312 4.272 3.960 0.001 0.000 0.278 333 G C 0.594 175.429 174.900 -0.109 0.000 1.389 333 G CA -0.058 45.029 45.100 -0.021 0.000 1.050 333 G HN 0.581 nan 8.290 nan 0.000 0.522 334 K N -1.056 119.070 120.400 -0.455 0.000 2.444 334 K HA 0.235 4.556 4.320 0.001 0.000 0.193 334 K C 0.010 176.398 176.600 -0.352 0.000 1.024 334 K CA -0.161 55.709 56.287 -0.695 0.000 1.077 334 K CB 0.066 31.780 32.500 -1.310 0.000 0.833 334 K HN 0.033 nan 8.250 nan 0.000 0.517 335 L N 2.414 123.500 121.223 -0.228 0.000 2.325 335 L HA 0.304 4.644 4.340 0.001 0.000 0.278 335 L C 0.132 176.938 176.870 -0.107 0.000 1.023 335 L CA -0.741 54.000 54.840 -0.165 0.000 0.811 335 L CB 1.208 43.178 42.059 -0.148 0.000 1.249 335 L HN 0.203 nan 8.230 nan 0.000 0.431 336 E N 1.788 121.932 120.200 -0.094 0.000 2.653 336 E HA 0.330 4.680 4.350 0.001 0.000 0.264 336 E C -0.048 176.538 176.600 -0.023 0.000 0.949 336 E CA 0.775 57.146 56.400 -0.049 0.000 0.953 336 E CB 0.437 30.112 29.700 -0.042 0.000 0.925 336 E HN 0.767 nan 8.360 nan 0.000 0.475 337 G N 3.701 112.496 108.800 -0.009 0.000 1.959 337 G HA2 0.201 4.162 3.960 0.001 0.000 0.289 337 G HA3 0.201 4.162 3.960 0.001 0.000 0.289 337 G C -1.663 173.202 174.900 -0.059 0.000 1.705 337 G CA -0.576 44.519 45.100 -0.009 0.000 0.913 337 G HN 0.638 nan 8.290 nan 0.000 0.686 338 D N 3.412 123.766 120.400 -0.077 0.000 2.264 338 D HA 0.547 5.188 4.640 0.001 0.000 0.250 338 D C -0.154 176.031 176.300 -0.192 0.000 1.113 338 D CA -1.835 52.096 54.000 -0.116 0.000 0.871 338 D CB 2.207 42.956 40.800 -0.084 0.000 1.167 338 D HN 0.111 nan 8.370 nan 0.000 0.447 339 P HA -0.202 nan 4.420 nan 0.000 0.214 339 P C 1.520 178.683 177.300 -0.229 0.000 1.163 339 P CA 1.372 64.287 63.100 -0.308 0.000 0.889 339 P CB 0.224 31.674 31.700 -0.418 0.000 0.790 340 I N -1.080 119.386 120.570 -0.174 0.000 2.546 340 I HA -0.143 4.027 4.170 0.001 0.000 0.255 340 I C 2.460 178.449 176.117 -0.213 0.000 1.163 340 I CA 0.771 61.981 61.300 -0.150 0.000 1.457 340 I CB -0.459 37.483 38.000 -0.097 0.000 1.092 340 I HN -0.147 nan 8.210 nan 0.000 0.434 341 I N 0.673 121.085 120.570 -0.263 0.000 2.353 341 I HA -0.181 3.990 4.170 0.001 0.000 0.248 341 I C 2.517 178.135 176.117 -0.832 0.000 1.119 341 I CA 1.595 62.647 61.300 -0.413 0.000 1.417 341 I CB -1.460 36.353 38.000 -0.311 0.000 1.078 341 I HN 0.196 nan 8.210 nan 0.000 0.421 342 T N 0.524 114.698 114.554 -0.633 0.000 2.867 342 T HA -0.158 4.193 4.350 0.001 0.000 0.268 342 T C 2.048 176.584 174.700 -0.272 0.000 1.057 342 T CA 0.896 62.670 62.100 -0.544 0.000 1.136 342 T CB -0.210 68.523 68.868 -0.225 0.000 0.874 342 T HN 0.257 nan 8.240 nan 0.000 0.466 343 R N 0.652 121.001 120.500 -0.252 0.000 2.152 343 R HA -0.061 4.280 4.340 0.001 0.000 0.232 343 R C 2.570 178.858 176.300 -0.020 0.000 1.117 343 R CA 1.335 57.360 56.100 -0.125 0.000 0.981 343 R CB -0.542 29.688 30.300 -0.117 0.000 0.870 343 R HN 0.455 nan 8.270 nan 0.000 0.451 344 G N -0.152 108.580 108.800 -0.114 0.000 2.421 344 G HA2 -0.188 3.773 3.960 0.001 0.000 0.217 344 G HA3 -0.188 3.773 3.960 0.001 0.000 0.217 344 G C 1.337 176.365 174.900 0.214 0.000 1.143 344 G CA 0.231 45.329 45.100 -0.003 0.000 0.784 344 G HN 0.287 nan 8.290 nan 0.000 0.541 345 F N -0.483 119.574 119.950 0.178 0.000 2.051 345 F HA -0.064 4.463 4.527 0.001 0.000 0.296 345 F C 2.601 178.515 175.800 0.189 0.000 1.122 345 F CA 0.646 58.763 58.000 0.196 0.000 1.201 345 F CB -0.422 38.784 39.000 0.343 0.000 0.978 345 F HN 0.013 nan 8.300 nan 0.000 0.472 346 Y N 1.128 121.574 120.300 0.242 0.000 2.114 346 Y HA -0.271 4.279 4.550 0.001 0.000 0.282 346 Y C 2.294 178.247 175.900 0.087 0.000 1.165 346 Y CA 1.295 59.473 58.100 0.130 0.000 1.148 346 Y CB -0.878 37.633 38.460 0.085 0.000 0.972 346 Y HN -0.013 nan 8.280 nan 0.000 0.504 347 K N -0.902 119.647 120.400 0.248 0.000 2.026 347 K HA -0.150 4.170 4.320 0.001 0.000 0.208 347 K C 2.018 178.721 176.600 0.172 0.000 1.048 347 K CA 1.906 58.293 56.287 0.166 0.000 0.929 347 K CB -0.580 31.998 32.500 0.131 0.000 0.713 347 K HN 0.236 nan 8.250 nan 0.000 0.439 348 T N 2.032 116.711 114.554 0.209 0.000 2.803 348 T HA -0.116 4.234 4.350 0.001 0.000 0.269 348 T C 1.825 176.615 174.700 0.149 0.000 1.052 348 T CA 1.101 63.369 62.100 0.280 0.000 1.136 348 T CB -0.102 68.903 68.868 0.229 0.000 0.864 348 T HN 0.126 nan 8.240 nan 0.000 0.467 349 L N -0.264 120.962 121.223 0.005 0.000 2.162 349 L HA 0.078 4.418 4.340 0.001 0.000 0.205 349 L C 1.974 178.718 176.870 -0.211 0.000 1.086 349 L CA 0.500 55.242 54.840 -0.164 0.000 0.778 349 L CB -0.158 41.803 42.059 -0.163 0.000 0.928 349 L HN 0.215 nan 8.230 nan 0.000 0.446 350 L N -1.009 120.157 121.223 -0.096 0.000 2.425 350 L HA 0.170 4.511 4.340 0.001 0.000 0.215 350 L C 0.722 177.558 176.870 -0.055 0.000 1.065 350 L CA 0.458 55.252 54.840 -0.078 0.000 0.842 350 L CB -0.581 41.475 42.059 -0.004 0.000 1.033 350 L HN 0.074 nan 8.230 nan 0.000 0.474 351 L N 2.041 123.273 121.223 0.015 0.000 2.439 351 L HA 0.142 4.482 4.340 0.001 0.000 0.269 351 L C -1.037 175.902 176.870 0.114 0.000 1.179 351 L CA -0.738 54.148 54.840 0.077 0.000 0.828 351 L CB -0.111 42.029 42.059 0.135 0.000 1.106 351 L HN -0.022 nan 8.230 nan 0.000 0.467 352 P HA -0.032 nan 4.420 nan 0.000 0.240 352 P C -0.164 177.289 177.300 0.255 0.000 1.190 352 P CA 0.547 63.743 63.100 0.161 0.000 0.781 352 P CB 0.646 32.402 31.700 0.092 0.000 0.931 353 K N -0.219 120.319 120.400 0.230 0.000 2.542 353 K HA 0.451 4.771 4.320 0.001 0.000 0.259 353 K C -1.934 174.755 176.600 0.149 0.000 0.932 353 K CA -0.802 55.584 56.287 0.165 0.000 0.820 353 K CB 1.618 34.174 32.500 0.094 0.000 1.345 353 K HN -0.247 nan 8.250 nan 0.000 0.432 354 L N 2.871 124.146 121.223 0.087 0.000 2.346 354 L HA 0.457 4.797 4.340 0.001 0.000 0.276 354 L C -0.672 176.221 176.870 0.037 0.000 1.006 354 L CA -0.197 54.686 54.840 0.072 0.000 0.817 354 L CB 1.769 43.860 42.059 0.054 0.000 1.272 354 L HN 0.641 nan 8.230 nan 0.000 0.421 355 E N 2.228 122.446 120.200 0.029 0.000 2.183 355 E HA 0.416 4.767 4.350 0.001 0.000 0.271 355 E C -0.613 175.975 176.600 -0.019 0.000 0.919 355 E CA -1.055 55.350 56.400 0.009 0.000 0.781 355 E CB 1.948 31.649 29.700 0.003 0.000 1.140 355 E HN 0.325 nan 8.360 nan 0.000 0.402 356 R N 2.603 123.087 120.500 -0.028 0.000 2.583 356 R HA -0.038 4.302 4.340 0.001 0.000 0.274 356 R C -0.457 175.755 176.300 -0.146 0.000 0.998 356 R CA 0.638 56.686 56.100 -0.088 0.000 1.081 356 R CB 0.245 30.503 30.300 -0.072 0.000 0.940 356 R HN 0.471 nan 8.270 nan 0.000 0.413 357 N N 5.606 124.157 118.700 -0.248 0.000 2.932 357 N HA 0.003 4.743 4.740 0.001 0.000 0.242 357 N C 0.257 175.503 175.510 -0.441 0.000 1.351 357 N CA -0.343 52.547 53.050 -0.267 0.000 0.785 357 N CB 0.726 39.112 38.487 -0.168 0.000 1.501 357 N HN 0.437 nan 8.380 nan 0.000 0.584 358 L N 1.520 122.387 121.223 -0.594 0.000 2.127 358 L HA -0.139 4.201 4.340 0.001 0.000 0.211 358 L C 2.348 178.908 176.870 -0.517 0.000 1.089 358 L CA 1.523 55.801 54.840 -0.937 0.000 0.757 358 L CB -0.950 40.269 42.059 -1.399 0.000 0.899 358 L HN 0.598 nan 8.230 nan 0.000 0.434 359 Q N 0.314 119.955 119.800 -0.265 0.000 2.045 359 Q HA -0.227 4.114 4.340 0.001 0.000 0.206 359 Q C 2.102 178.021 176.000 -0.135 0.000 0.991 359 Q CA 1.704 57.441 55.803 -0.111 0.000 0.851 359 Q CB -0.157 28.535 28.738 -0.076 0.000 0.911 359 Q HN 0.620 nan 8.270 nan 0.000 0.418 360 E N -1.370 118.720 120.200 -0.182 0.000 2.285 360 E HA 0.020 4.371 4.350 0.001 0.000 0.194 360 E C 0.956 177.445 176.600 -0.185 0.000 0.997 360 E CA 0.511 56.809 56.400 -0.170 0.000 0.845 360 E CB 0.205 29.820 29.700 -0.140 0.000 0.782 360 E HN 0.566 nan 8.360 nan 0.000 0.491 361 G N 0.736 109.345 108.800 -0.318 0.000 2.179 361 G HA2 -0.213 3.747 3.960 0.001 0.000 0.220 361 G HA3 -0.213 3.747 3.960 0.001 0.000 0.220 361 G C -0.138 174.558 174.900 -0.341 0.000 0.990 361 G CA -0.390 44.502 45.100 -0.346 0.000 0.646 361 G HN 0.054 nan 8.290 nan 0.000 0.517 362 L N 1.725 122.755 121.223 -0.323 0.000 2.385 362 L HA 0.561 4.901 4.340 0.001 0.000 0.285 362 L C 1.176 177.852 176.870 -0.324 0.000 1.125 362 L CA -0.156 54.584 54.840 -0.168 0.000 0.890 362 L CB -0.270 41.737 42.059 -0.086 0.000 1.251 362 L HN 0.120 nan 8.230 nan 0.000 0.445 363 F N 2.086 121.813 119.950 -0.373 0.000 2.748 363 F HA 0.122 4.649 4.527 0.001 0.000 0.299 363 F C 0.475 175.909 175.800 -0.610 0.000 1.154 363 F CA 0.185 57.832 58.000 -0.588 0.000 1.446 363 F CB -0.306 38.148 39.000 -0.910 0.000 1.112 363 F HN 0.167 nan 8.300 nan 0.000 0.584 364 F N -1.009 119.002 119.950 0.102 0.000 2.593 364 F HA 0.391 4.918 4.527 0.001 0.000 0.320 364 F C -0.105 175.693 175.800 -0.003 0.000 1.060 364 F CA -1.762 56.279 58.000 0.067 0.000 0.940 364 F CB 0.731 39.761 39.000 0.050 0.000 1.268 364 F HN -0.415 nan 8.300 nan 0.000 0.475 365 D N 1.877 122.406 120.400 0.215 0.000 2.255 365 D HA 0.490 5.130 4.640 0.001 0.000 0.249 365 D C -0.744 175.582 176.300 0.042 0.000 1.078 365 D CA 0.108 54.161 54.000 0.087 0.000 0.896 365 D CB 1.589 42.427 40.800 0.064 0.000 1.194 365 D HN 0.477 nan 8.370 nan 0.000 0.429 366 M N 1.699 121.277 119.600 -0.037 0.000 2.255 366 M HA 0.133 4.613 4.480 0.001 0.000 0.275 366 M C -1.377 174.811 176.300 -0.187 0.000 1.050 366 M CA -0.638 54.567 55.300 -0.159 0.000 0.978 366 M CB 1.771 34.196 32.600 -0.292 0.000 1.761 366 M HN 0.064 nan 8.290 nan 0.000 0.479 367 E N 2.631 122.746 120.200 -0.142 0.000 2.354 367 E HA 0.049 4.399 4.350 0.001 0.000 0.269 367 E C -0.556 175.979 176.600 -0.108 0.000 1.036 367 E CA 0.386 56.751 56.400 -0.059 0.000 0.876 367 E CB 0.930 30.621 29.700 -0.014 0.000 1.009 367 E HN 0.810 nan 8.360 nan 0.000 0.416 368 W N 0.956 122.255 121.300 -0.002 0.000 3.353 368 W HA 0.205 4.866 4.660 0.001 0.000 0.304 368 W C 1.008 177.520 176.519 -0.011 0.000 1.273 368 W CA 0.442 57.778 57.345 -0.014 0.000 1.773 368 W CB 0.308 29.758 29.460 -0.017 0.000 1.095 368 W HN 0.791 nan 8.180 nan 0.000 0.676 369 A N 0.215 123.153 122.820 0.196 0.000 2.798 369 A HA -0.336 3.984 4.320 0.001 0.000 0.282 369 A C 1.277 178.940 177.584 0.131 0.000 1.464 369 A CA 1.216 53.334 52.037 0.136 0.000 0.844 369 A CB -1.920 17.151 19.000 0.118 0.000 1.006 369 A HN 0.645 nan 8.150 nan 0.000 0.577 370 S N -3.283 112.501 115.700 0.141 0.000 3.361 370 S HA -0.196 4.274 4.470 0.001 0.000 0.288 370 S C 0.339 174.977 174.600 0.063 0.000 1.269 370 S CA 1.039 59.292 58.200 0.089 0.000 0.976 370 S CB -1.965 61.272 63.200 0.062 0.000 1.162 370 S HN 1.141 nan 8.310 nan 0.000 0.643 371 L N 1.607 122.882 121.223 0.087 0.000 2.456 371 L HA 0.215 4.555 4.340 0.001 0.000 0.272 371 L C 1.356 178.172 176.870 -0.090 0.000 1.189 371 L CA -0.013 54.834 54.840 0.012 0.000 0.846 371 L CB 0.262 42.340 42.059 0.032 0.000 1.111 371 L HN 0.254 nan 8.230 nan 0.000 0.475 372 R N 2.014 122.460 120.500 -0.090 0.000 2.811 372 R HA 0.069 4.410 4.340 0.001 0.000 0.265 372 R C -0.272 175.910 176.300 -0.197 0.000 1.026 372 R CA -0.079 55.957 56.100 -0.107 0.000 1.142 372 R CB 0.317 30.577 30.300 -0.068 0.000 1.027 372 R HN 0.478 nan 8.270 nan 0.000 0.465 373 K N 0.675 120.978 120.400 -0.162 0.000 2.144 373 K HA 0.241 4.562 4.320 0.001 0.000 0.270 373 K C -0.592 175.908 176.600 -0.167 0.000 1.005 373 K CA -0.530 55.635 56.287 -0.204 0.000 0.932 373 K CB 1.247 33.669 32.500 -0.130 0.000 1.021 373 K HN 0.157 nan 8.250 nan 0.000 0.462 374 V N 3.262 123.051 119.914 -0.207 0.000 2.481 374 V HA 0.168 4.289 4.120 0.001 0.000 0.286 374 V C -0.158 175.867 176.094 -0.115 0.000 1.042 374 V CA -0.789 61.423 62.300 -0.146 0.000 0.928 374 V CB 1.340 33.051 31.823 -0.187 0.000 0.986 374 V HN 0.710 nan 8.190 nan 0.000 0.462 375 M N 9.868 129.438 119.600 -0.050 0.000 2.156 375 M HA 0.375 4.856 4.480 0.001 0.000 0.345 375 M C -2.366 173.828 176.300 -0.176 0.000 1.398 375 M CA -1.835 53.402 55.300 -0.105 0.000 1.148 375 M CB 0.718 33.241 32.600 -0.128 0.000 1.663 375 M HN 0.340 nan 8.290 nan 0.000 0.464 376 P HA 0.136 nan 4.420 nan 0.000 0.272 376 P C -1.217 175.945 177.300 -0.230 0.000 1.223 376 P CA -0.276 62.610 63.100 -0.356 0.000 0.784 376 P CB 0.768 31.934 31.700 -0.890 0.000 0.923 377 V N 1.871 121.699 119.914 -0.144 0.000 2.487 377 V HA 0.537 4.658 4.120 0.001 0.000 0.298 377 V C 0.245 176.277 176.094 -0.104 0.000 1.028 377 V CA -0.824 61.419 62.300 -0.095 0.000 0.860 377 V CB 1.514 33.331 31.823 -0.011 0.000 0.991 377 V HN 0.703 nan 8.190 nan 0.000 0.427 378 A N 3.616 126.383 122.820 -0.088 0.000 2.249 378 A HA 0.848 5.169 4.320 0.001 0.000 0.314 378 A C -0.077 177.372 177.584 -0.226 0.000 1.290 378 A CA -0.265 51.722 52.037 -0.083 0.000 0.893 378 A CB 1.153 20.147 19.000 -0.010 0.000 1.165 378 A HN 0.808 nan 8.150 nan 0.000 0.530 379 S N 1.340 116.895 115.700 -0.241 0.000 2.579 379 S HA 0.820 5.290 4.470 0.001 0.000 0.272 379 S C -0.417 174.067 174.600 -0.193 0.000 1.141 379 S CA 0.304 58.344 58.200 -0.267 0.000 0.843 379 S CB 1.648 64.637 63.200 -0.351 0.000 1.122 379 S HN 2.504 nan 8.310 nan 0.000 0.468 380 G N 1.237 109.932 108.800 -0.175 0.000 2.491 380 G HA2 0.420 4.380 3.960 0.001 0.000 0.508 380 G HA3 0.420 4.380 3.960 0.001 0.000 0.508 380 G C 0.710 175.497 174.900 -0.187 0.000 1.143 380 G CA 0.054 45.050 45.100 -0.172 0.000 1.277 380 G HN 1.949 nan 8.290 nan 0.000 0.599 381 G N 0.648 109.358 108.800 -0.150 0.000 2.395 381 G HA2 0.054 4.014 3.960 0.001 0.000 0.292 381 G HA3 0.054 4.014 3.960 0.001 0.000 0.292 381 G C 0.649 175.602 174.900 0.089 0.000 0.953 381 G CA 1.334 46.406 45.100 -0.046 0.000 1.207 381 G HN 2.214 nan 8.290 nan 0.000 0.503 382 I N -2.538 118.038 120.570 0.009 0.000 2.982 382 I HA 1.053 5.224 4.170 0.001 0.000 0.312 382 I C 0.028 176.274 176.117 0.215 0.000 1.041 382 I CA -1.520 59.774 61.300 -0.010 0.000 1.053 382 I CB 2.394 40.307 38.000 -0.145 0.000 1.248 382 I HN 0.481 nan 8.210 nan 0.000 0.471 383 H N 0.662 119.948 119.070 0.360 0.000 2.969 383 H HA 0.713 5.270 4.556 0.001 0.000 0.304 383 H C -1.113 174.368 175.328 0.255 0.000 1.400 383 H CA -0.678 55.553 56.048 0.306 0.000 1.182 383 H CB 0.299 30.020 29.762 -0.068 0.000 1.865 383 H HN 0.951 nan 8.280 nan 0.000 0.512 384 A N 0.130 123.079 122.820 0.215 0.000 2.520 384 A HA 0.456 4.776 4.320 0.001 0.000 0.235 384 A C 1.652 179.431 177.584 0.324 0.000 1.065 384 A CA 1.254 53.392 52.037 0.169 0.000 0.764 384 A CB -1.167 17.860 19.000 0.045 0.000 1.002 384 A HN 2.100 nan 8.150 nan 0.000 0.502 385 G N 0.240 109.159 108.800 0.198 0.000 2.278 385 G HA2 -0.221 3.740 3.960 0.001 0.000 0.210 385 G HA3 -0.221 3.740 3.960 0.001 0.000 0.210 385 G C 0.682 175.683 174.900 0.169 0.000 1.000 385 G CA 0.594 45.795 45.100 0.169 0.000 0.635 385 G HN 0.738 nan 8.290 nan 0.000 0.495 386 Q N -0.709 119.217 119.800 0.209 0.000 2.281 386 Q HA 0.383 4.724 4.340 0.001 0.000 0.215 386 Q C 2.232 178.451 176.000 0.365 0.000 0.867 386 Q CA 0.323 56.286 55.803 0.267 0.000 0.940 386 Q CB 0.142 28.917 28.738 0.061 0.000 1.111 386 Q HN 0.419 nan 8.270 nan 0.000 0.513 387 M N 1.279 121.052 119.600 0.290 0.000 2.116 387 M HA -0.279 4.201 4.480 0.001 0.000 0.255 387 M C 1.902 178.383 176.300 0.302 0.000 1.075 387 M CA 2.226 57.677 55.300 0.251 0.000 1.087 387 M CB -0.411 32.286 32.600 0.162 0.000 1.340 387 M HN 0.469 nan 8.290 nan 0.000 0.402 388 H N -1.925 117.221 119.070 0.127 0.000 2.387 388 H HA -0.129 4.428 4.556 0.001 0.000 0.299 388 H C 1.662 177.107 175.328 0.194 0.000 1.090 388 H CA 1.208 57.378 56.048 0.204 0.000 1.332 388 H CB -0.637 29.232 29.762 0.178 0.000 1.386 388 H HN 0.673 nan 8.280 nan 0.000 0.516 389 Q N 1.177 120.926 119.800 -0.086 0.000 2.250 389 Q HA 0.035 4.376 4.340 0.001 0.000 0.200 389 Q C 2.309 178.325 176.000 0.026 0.000 0.941 389 Q CA 0.569 56.241 55.803 -0.218 0.000 0.872 389 Q CB -0.032 28.574 28.738 -0.220 0.000 0.965 389 Q HN 0.468 nan 8.270 nan 0.000 0.480 390 L N 0.665 121.970 121.223 0.137 0.000 2.012 390 L HA -0.181 4.160 4.340 0.001 0.000 0.210 390 L C 2.435 179.370 176.870 0.108 0.000 1.073 390 L CA 0.838 55.761 54.840 0.139 0.000 0.748 390 L CB -0.471 41.664 42.059 0.128 0.000 0.891 390 L HN 0.256 nan 8.230 nan 0.000 0.431 391 I N -0.732 119.908 120.570 0.117 0.000 2.226 391 I HA -0.310 3.861 4.170 0.001 0.000 0.245 391 I C 2.564 178.755 176.117 0.123 0.000 1.100 391 I CA 1.564 62.914 61.300 0.084 0.000 1.374 391 I CB -1.436 36.559 38.000 -0.009 0.000 1.057 391 I HN 0.435 nan 8.210 nan 0.000 0.413 392 H N 0.568 119.675 119.070 0.062 0.000 2.293 392 H HA -0.221 4.335 4.556 0.001 0.000 0.300 392 H C 2.296 177.494 175.328 -0.217 0.000 1.082 392 H CA 2.234 58.213 56.048 -0.114 0.000 1.308 392 H CB 0.002 29.475 29.762 -0.482 0.000 1.375 392 H HN 0.196 nan 8.280 nan 0.000 0.495 393 Y N 0.656 120.940 120.300 -0.026 0.000 2.138 393 Y HA -0.067 4.483 4.550 0.001 0.000 0.286 393 Y C 3.111 178.857 175.900 -0.258 0.000 1.115 393 Y CA 0.772 58.776 58.100 -0.160 0.000 1.105 393 Y CB -0.761 37.653 38.460 -0.075 0.000 1.004 393 Y HN 0.056 nan 8.280 nan 0.000 0.494 394 L N -0.986 120.207 121.223 -0.051 0.000 2.046 394 L HA 0.080 4.421 4.340 0.001 0.000 0.208 394 L C 1.416 178.264 176.870 -0.036 0.000 1.077 394 L CA 1.135 55.851 54.840 -0.207 0.000 0.747 394 L CB -1.178 40.878 42.059 -0.005 0.000 0.896 394 L HN 0.493 nan 8.230 nan 0.000 0.432 395 G N -0.345 108.464 108.800 0.016 0.000 2.447 395 G HA2 -0.243 3.717 3.960 0.001 0.000 0.220 395 G HA3 -0.243 3.717 3.960 0.001 0.000 0.220 395 G C 0.185 175.121 174.900 0.060 0.000 1.261 395 G CA 0.118 45.244 45.100 0.043 0.000 1.000 395 G HN 0.187 nan 8.290 nan 0.000 0.515 396 E N -0.516 119.717 120.200 0.056 0.000 2.140 396 E HA 0.035 4.385 4.350 0.001 0.000 0.191 396 E C -0.001 176.633 176.600 0.057 0.000 0.973 396 E CA 0.656 57.084 56.400 0.045 0.000 0.829 396 E CB 0.095 29.818 29.700 0.038 0.000 0.781 396 E HN 0.386 nan 8.360 nan 0.000 0.466 397 D N 1.575 122.019 120.400 0.073 0.000 2.500 397 D HA 0.180 4.820 4.640 0.001 0.000 0.219 397 D C -0.822 175.513 176.300 0.058 0.000 1.137 397 D CA 0.129 54.161 54.000 0.054 0.000 0.946 397 D CB 1.367 42.193 40.800 0.042 0.000 1.022 397 D HN -0.043 nan 8.370 nan 0.000 0.518 398 V N 1.340 121.278 119.914 0.041 0.000 3.236 398 V HA 0.260 4.380 4.120 0.001 0.000 0.287 398 V C -1.599 174.493 176.094 -0.003 0.000 1.491 398 V CA -0.687 61.630 62.300 0.027 0.000 1.037 398 V CB 2.598 34.520 31.823 0.165 0.000 1.160 398 V HN 0.059 nan 8.190 nan 0.000 0.453 399 V N 5.771 125.662 119.914 -0.040 0.000 2.311 399 V HA 0.438 4.559 4.120 0.001 0.000 0.275 399 V C -0.389 175.673 176.094 -0.053 0.000 1.022 399 V CA -0.542 61.751 62.300 -0.012 0.000 0.830 399 V CB 1.091 32.915 31.823 0.001 0.000 1.012 399 V HN 0.605 nan 8.190 nan 0.000 0.452 400 L N 5.742 126.927 121.223 -0.063 0.000 2.407 400 L HA 0.321 4.662 4.340 0.001 0.000 0.282 400 L C 0.524 177.177 176.870 -0.361 0.000 1.110 400 L CA 0.604 55.296 54.840 -0.246 0.000 0.863 400 L CB 0.322 42.281 42.059 -0.167 0.000 1.207 400 L HN 0.647 nan 8.230 nan 0.000 0.454 401 Q N 4.126 123.670 119.800 -0.427 0.000 2.368 401 Q HA 0.414 4.755 4.340 0.001 0.000 0.256 401 Q C -1.219 174.525 176.000 -0.427 0.000 0.980 401 Q CA -0.299 55.319 55.803 -0.309 0.000 0.887 401 Q CB 1.115 29.728 28.738 -0.208 0.000 1.221 401 Q HN 0.329 nan 8.270 nan 0.000 0.458 402 F N 0.655 120.572 119.950 -0.054 0.000 2.415 402 F HA 0.415 4.942 4.527 0.001 0.000 0.348 402 F C 1.099 176.857 175.800 -0.069 0.000 1.119 402 F CA -0.612 57.346 58.000 -0.070 0.000 1.069 402 F CB 1.293 40.255 39.000 -0.064 0.000 1.124 402 F HN 0.616 nan 8.300 nan 0.000 0.472 403 G N 1.647 110.485 108.800 0.063 0.000 2.558 403 G HA2 0.162 4.122 3.960 0.001 0.000 0.218 403 G HA3 0.162 4.122 3.960 0.001 0.000 0.218 403 G C 1.618 176.542 174.900 0.040 0.000 1.567 403 G CA 0.352 45.473 45.100 0.036 0.000 0.950 403 G HN 0.817 nan 8.290 nan 0.000 0.517 404 G N 0.284 109.097 108.800 0.021 0.000 2.534 404 G HA2 0.224 4.184 3.960 0.001 0.000 0.217 404 G HA3 0.224 4.184 3.960 0.001 0.000 0.217 404 G C 1.331 176.244 174.900 0.021 0.000 1.128 404 G CA 0.992 46.123 45.100 0.053 0.000 0.784 404 G HN 0.735 nan 8.290 nan 0.000 0.542 405 G N -0.424 108.262 108.800 -0.191 0.000 3.375 405 G HA2 0.374 4.335 3.960 0.001 0.000 0.247 405 G HA3 0.374 4.335 3.960 0.001 0.000 0.247 405 G C 0.707 175.503 174.900 -0.173 0.000 1.343 405 G CA 0.849 45.546 45.100 -0.672 0.000 1.368 405 G HN 0.296 nan 8.290 nan 0.000 0.549 406 T N -0.663 113.962 114.554 0.118 0.000 3.719 406 T HA 0.060 4.411 4.350 0.001 0.000 0.285 406 T C 2.199 177.016 174.700 0.195 0.000 0.963 406 T CA -0.194 62.000 62.100 0.157 0.000 1.154 406 T CB -0.171 68.741 68.868 0.073 0.000 1.123 406 T HN 0.146 nan 8.240 nan 0.000 0.448 407 I N 1.963 122.621 120.570 0.146 0.000 2.315 407 I HA 0.032 4.202 4.170 0.001 0.000 0.248 407 I C 2.357 178.577 176.117 0.172 0.000 1.117 407 I CA 1.393 62.762 61.300 0.116 0.000 1.404 407 I CB -0.373 37.669 38.000 0.070 0.000 1.071 407 I HN 0.341 nan 8.210 nan 0.000 0.419 408 G N 0.210 109.166 108.800 0.259 0.000 3.234 408 G HA2 -0.120 3.841 3.960 0.001 0.000 0.221 408 G HA3 -0.120 3.841 3.960 0.001 0.000 0.221 408 G C 0.442 175.480 174.900 0.230 0.000 1.229 408 G CA -0.089 45.175 45.100 0.273 0.000 0.909 408 G HN 0.312 nan 8.290 nan 0.000 0.510 409 H N 1.448 120.594 119.070 0.127 0.000 2.580 409 H HA 0.181 4.738 4.556 0.001 0.000 0.322 409 H C -1.183 174.117 175.328 -0.047 0.000 1.082 409 H CA -1.815 54.234 56.048 0.001 0.000 1.383 409 H CB 2.250 32.039 29.762 0.046 0.000 1.450 409 H HN 0.017 nan 8.280 nan 0.000 0.505 410 P HA -0.112 nan 4.420 nan 0.000 0.223 410 P C 0.032 177.393 177.300 0.101 0.000 1.144 410 P CA 0.938 64.019 63.100 -0.031 0.000 0.783 410 P CB 0.546 32.141 31.700 -0.174 0.000 0.771 411 D N -0.685 119.908 120.400 0.321 0.000 2.369 411 D HA 0.339 4.980 4.640 0.001 0.000 0.211 411 D C 1.132 177.460 176.300 0.045 0.000 1.077 411 D CA 0.590 54.676 54.000 0.144 0.000 0.842 411 D CB 0.505 41.383 40.800 0.130 0.000 0.947 411 D HN 0.219 nan 8.370 nan 0.000 0.509 412 G N 0.177 109.015 108.800 0.063 0.000 2.484 412 G HA2 -0.159 3.802 3.960 0.001 0.000 0.685 412 G HA3 -0.159 3.802 3.960 0.001 0.000 0.685 412 G C 0.577 175.456 174.900 -0.036 0.000 1.294 412 G CA -0.748 44.352 45.100 0.000 0.000 0.879 412 G HN 0.076 nan 8.290 nan 0.000 0.646 413 I N 0.434 120.987 120.570 -0.029 0.000 2.335 413 I HA -0.232 3.938 4.170 0.001 0.000 0.251 413 I C 2.908 178.964 176.117 -0.101 0.000 1.129 413 I CA 1.833 63.109 61.300 -0.039 0.000 1.402 413 I CB -0.178 37.800 38.000 -0.036 0.000 1.069 413 I HN 0.658 nan 8.210 nan 0.000 0.424 414 Q N 0.483 120.204 119.800 -0.132 0.000 2.079 414 Q HA -0.161 4.180 4.340 0.001 0.000 0.200 414 Q C 2.534 178.411 176.000 -0.204 0.000 0.974 414 Q CA 1.597 57.302 55.803 -0.162 0.000 0.840 414 Q CB -0.204 28.439 28.738 -0.158 0.000 0.898 414 Q HN 0.585 nan 8.270 nan 0.000 0.430 415 A N 0.926 123.579 122.820 -0.278 0.000 1.902 415 A HA -0.136 4.184 4.320 0.001 0.000 0.217 415 A C 2.264 179.467 177.584 -0.635 0.000 1.181 415 A CA 1.729 53.482 52.037 -0.473 0.000 0.623 415 A CB -1.189 17.439 19.000 -0.620 0.000 0.818 415 A HN 0.487 nan 8.150 nan 0.000 0.443 416 G N -0.579 107.890 108.800 -0.552 0.000 2.418 416 G HA2 0.006 3.966 3.960 0.001 0.000 0.217 416 G HA3 0.006 3.966 3.960 0.001 0.000 0.217 416 G C 1.765 176.598 174.900 -0.111 0.000 1.158 416 G CA 1.535 46.527 45.100 -0.180 0.000 0.771 416 G HN 0.795 nan 8.290 nan 0.000 0.545 417 A N 0.349 123.095 122.820 -0.123 0.000 1.858 417 A HA -0.048 4.273 4.320 0.001 0.000 0.216 417 A C 2.529 180.045 177.584 -0.114 0.000 1.190 417 A CA 2.562 54.537 52.037 -0.104 0.000 0.617 417 A CB -1.163 17.778 19.000 -0.098 0.000 0.827 417 A HN 0.289 nan 8.150 nan 0.000 0.443 418 T N 0.403 114.880 114.554 -0.128 0.000 2.665 418 T HA -0.112 4.239 4.350 0.001 0.000 0.268 418 T C 2.199 176.844 174.700 -0.092 0.000 1.035 418 T CA 1.857 63.893 62.100 -0.106 0.000 1.151 418 T CB -0.564 68.236 68.868 -0.113 0.000 0.862 418 T HN 0.639 nan 8.240 nan 0.000 0.438 419 A N 2.555 125.316 122.820 -0.098 0.000 1.892 419 A HA -0.212 4.109 4.320 0.001 0.000 0.218 419 A C 2.251 179.788 177.584 -0.079 0.000 1.188 419 A CA 1.777 53.782 52.037 -0.052 0.000 0.631 419 A CB -0.659 18.354 19.000 0.022 0.000 0.822 419 A HN 0.458 nan 8.150 nan 0.000 0.447 420 N N -0.799 117.810 118.700 -0.151 0.000 2.188 420 N HA -0.140 4.601 4.740 0.001 0.000 0.184 420 N C 1.861 177.303 175.510 -0.113 0.000 1.018 420 N CA 1.478 54.377 53.050 -0.251 0.000 0.858 420 N CB -0.383 37.798 38.487 -0.510 0.000 0.989 420 N HN 0.496 nan 8.380 nan 0.000 0.426 421 R N 1.369 121.821 120.500 -0.079 0.000 2.066 421 R HA 0.015 4.356 4.340 0.001 0.000 0.232 421 R C 2.002 178.283 176.300 -0.031 0.000 1.131 421 R CA 0.975 57.050 56.100 -0.042 0.000 0.955 421 R CB -0.723 29.547 30.300 -0.049 0.000 0.851 421 R HN -0.034 nan 8.270 nan 0.000 0.432 422 V N 0.902 120.793 119.914 -0.037 0.000 2.261 422 V HA -0.190 3.930 4.120 0.001 0.000 0.246 422 V C 2.390 178.474 176.094 -0.017 0.000 1.047 422 V CA 1.957 64.242 62.300 -0.025 0.000 1.015 422 V CB -1.110 30.697 31.823 -0.026 0.000 0.642 422 V HN 0.535 nan 8.190 nan 0.000 0.446 423 A N 0.004 122.814 122.820 -0.018 0.000 1.917 423 A HA -0.255 4.065 4.320 0.001 0.000 0.219 423 A C 2.189 179.779 177.584 0.010 0.000 1.182 423 A CA 2.415 54.450 52.037 -0.002 0.000 0.633 423 A CB -0.661 18.338 19.000 -0.002 0.000 0.819 423 A HN 0.471 nan 8.150 nan 0.000 0.448 424 L N 0.145 121.377 121.223 0.014 0.000 1.976 424 L HA -0.173 4.167 4.340 0.001 0.000 0.209 424 L C 2.246 179.117 176.870 0.002 0.000 1.071 424 L CA 2.666 57.525 54.840 0.030 0.000 0.746 424 L CB -0.911 41.176 42.059 0.048 0.000 0.890 424 L HN 0.544 nan 8.230 nan 0.000 0.432 425 E N -0.208 119.989 120.200 -0.005 0.000 2.118 425 E HA -0.233 4.117 4.350 0.001 0.000 0.195 425 E C 2.120 178.709 176.600 -0.019 0.000 0.992 425 E CA 1.111 57.503 56.400 -0.013 0.000 0.804 425 E CB -0.377 29.317 29.700 -0.011 0.000 0.741 425 E HN 0.684 nan 8.360 nan 0.000 0.458 426 A N 1.312 124.124 122.820 -0.014 0.000 1.877 426 A HA -0.222 4.099 4.320 0.001 0.000 0.216 426 A C 2.151 179.721 177.584 -0.023 0.000 1.186 426 A CA 1.663 53.693 52.037 -0.013 0.000 0.620 426 A CB -0.420 18.576 19.000 -0.007 0.000 0.822 426 A HN 0.164 nan 8.150 nan 0.000 0.443 427 M N -0.037 119.546 119.600 -0.029 0.000 2.159 427 M HA -0.073 4.407 4.480 0.001 0.000 0.263 427 M C 1.877 178.072 176.300 -0.174 0.000 1.063 427 M CA 1.739 56.999 55.300 -0.066 0.000 1.110 427 M CB -0.684 31.897 32.600 -0.031 0.000 1.374 427 M HN 0.576 nan 8.290 nan 0.000 0.411 428 I N -1.639 118.851 120.570 -0.134 0.000 2.500 428 I HA -0.092 4.079 4.170 0.001 0.000 0.252 428 I C 1.852 177.907 176.117 -0.103 0.000 1.142 428 I CA 1.164 62.370 61.300 -0.156 0.000 1.451 428 I CB -0.685 37.262 38.000 -0.089 0.000 1.093 428 I HN 0.282 nan 8.210 nan 0.000 0.430 429 L N 1.540 122.727 121.223 -0.060 0.000 2.046 429 L HA -0.132 4.208 4.340 0.001 0.000 0.208 429 L C 2.601 179.455 176.870 -0.027 0.000 1.077 429 L CA 2.485 57.306 54.840 -0.031 0.000 0.747 429 L CB -1.395 40.654 42.059 -0.017 0.000 0.896 429 L HN 0.457 nan 8.230 nan 0.000 0.432 430 A N 0.174 122.974 122.820 -0.033 0.000 1.902 430 A HA -0.258 4.062 4.320 0.001 0.000 0.217 430 A C 2.471 180.063 177.584 0.013 0.000 1.181 430 A CA 1.683 53.723 52.037 0.005 0.000 0.623 430 A CB -0.675 18.345 19.000 0.033 0.000 0.818 430 A HN 0.515 nan 8.150 nan 0.000 0.443 431 R N -0.207 120.227 120.500 -0.111 0.000 2.080 431 R HA -0.210 4.131 4.340 0.001 0.000 0.236 431 R C 1.783 178.092 176.300 0.013 0.000 1.137 431 R CA 2.038 58.076 56.100 -0.104 0.000 0.943 431 R CB -0.456 29.610 30.300 -0.390 0.000 0.846 431 R HN 0.506 nan 8.270 nan 0.000 0.431 432 N N 1.101 119.790 118.700 -0.019 0.000 2.149 432 N HA -0.164 4.576 4.740 0.001 0.000 0.188 432 N C 1.047 176.571 175.510 0.023 0.000 1.019 432 N CA 1.364 54.418 53.050 0.006 0.000 0.857 432 N CB -0.217 38.268 38.487 -0.003 0.000 0.997 432 N HN 0.445 nan 8.380 nan 0.000 0.426 433 E N 0.665 120.881 120.200 0.026 0.000 2.526 433 E HA -0.047 4.304 4.350 0.001 0.000 0.198 433 E C -0.089 176.539 176.600 0.047 0.000 1.091 433 E CA -0.149 56.270 56.400 0.032 0.000 0.880 433 E CB -0.241 29.477 29.700 0.030 0.000 0.873 433 E HN 0.225 nan 8.360 nan 0.000 0.527 434 N N 1.300 120.039 118.700 0.064 0.000 2.747 434 N HA -0.186 4.554 4.740 0.001 0.000 0.249 434 N C -0.906 174.656 175.510 0.087 0.000 1.107 434 N CA 0.711 53.806 53.050 0.076 0.000 0.707 434 N CB -0.785 37.731 38.487 0.049 0.000 1.054 434 N HN 0.220 nan 8.380 nan 0.000 0.555 435 R N 0.153 120.724 120.500 0.119 0.000 2.528 435 R HA 0.184 4.525 4.340 0.001 0.000 0.271 435 R C 0.190 176.572 176.300 0.135 0.000 1.056 435 R CA -0.584 55.583 56.100 0.112 0.000 1.117 435 R CB 0.440 30.807 30.300 0.111 0.000 1.085 435 R HN 0.039 nan 8.270 nan 0.000 0.530 436 D N 2.062 122.493 120.400 0.052 0.000 2.688 436 D HA -0.027 4.613 4.640 0.001 0.000 0.228 436 D C 0.827 177.095 176.300 -0.053 0.000 1.116 436 D CA -0.249 53.722 54.000 -0.048 0.000 1.023 436 D CB -0.158 40.609 40.800 -0.055 0.000 1.100 436 D HN 0.522 nan 8.370 nan 0.000 0.487 437 Y N 0.224 120.540 120.300 0.027 0.000 2.483 437 Y HA -0.067 4.484 4.550 0.001 0.000 0.291 437 Y C 1.708 177.649 175.900 0.069 0.000 1.143 437 Y CA 0.414 58.543 58.100 0.049 0.000 1.289 437 Y CB -0.418 38.075 38.460 0.056 0.000 0.983 437 Y HN 0.255 nan 8.280 nan 0.000 0.556 438 L N -0.091 120.852 121.223 -0.466 0.000 2.093 438 L HA -0.155 4.185 4.340 0.001 0.000 0.208 438 L C 2.016 178.815 176.870 -0.119 0.000 1.085 438 L CA 1.944 56.557 54.840 -0.378 0.000 0.755 438 L CB -0.379 41.300 42.059 -0.632 0.000 0.904 438 L HN 0.367 nan 8.230 nan 0.000 0.435 439 T N -0.848 113.646 114.554 -0.101 0.000 2.814 439 T HA -0.123 4.228 4.350 0.001 0.000 0.254 439 T C 1.395 176.121 174.700 0.043 0.000 1.037 439 T CA 1.003 63.086 62.100 -0.027 0.000 1.143 439 T CB -0.048 68.791 68.868 -0.048 0.000 0.866 439 T HN 0.341 nan 8.240 nan 0.000 0.431 440 E N 0.814 121.043 120.200 0.049 0.000 2.494 440 E HA 0.159 4.510 4.350 0.001 0.000 0.193 440 E C 2.090 178.734 176.600 0.073 0.000 1.074 440 E CA -0.041 56.394 56.400 0.057 0.000 0.867 440 E CB -0.175 29.557 29.700 0.054 0.000 0.924 440 E HN 0.475 nan 8.360 nan 0.000 0.502 441 G N 2.909 111.795 108.800 0.143 0.000 2.672 441 G HA2 -0.282 3.678 3.960 0.001 0.000 0.218 441 G HA3 -0.282 3.678 3.960 0.001 0.000 0.218 441 G C -0.832 173.969 174.900 -0.165 0.000 1.238 441 G CA 0.851 45.971 45.100 0.033 0.000 0.791 441 G HN 0.254 nan 8.290 nan 0.000 0.606 442 P HA -0.123 nan 4.420 nan 0.000 0.217 442 P C 1.848 179.110 177.300 -0.063 0.000 1.158 442 P CA 1.586 64.603 63.100 -0.137 0.000 0.887 442 P CB 0.019 31.679 31.700 -0.067 0.000 0.792 443 E N -0.913 119.270 120.200 -0.029 0.000 2.150 443 E HA -0.091 4.259 4.350 0.001 0.000 0.193 443 E C 2.097 178.693 176.600 -0.007 0.000 0.985 443 E CA 0.828 57.222 56.400 -0.011 0.000 0.814 443 E CB -0.651 29.050 29.700 0.002 0.000 0.752 443 E HN 0.344 nan 8.360 nan 0.000 0.466 444 I N 0.688 121.257 120.570 -0.002 0.000 2.252 444 I HA -0.255 3.916 4.170 0.001 0.000 0.245 444 I C 2.344 178.457 176.117 -0.006 0.000 1.102 444 I CA 0.845 62.150 61.300 0.008 0.000 1.385 444 I CB -0.251 37.769 38.000 0.033 0.000 1.064 444 I HN 0.058 nan 8.210 nan 0.000 0.414 445 L N -0.037 121.170 121.223 -0.025 0.000 2.072 445 L HA -0.154 4.186 4.340 0.001 0.000 0.205 445 L C 2.740 179.600 176.870 -0.016 0.000 1.079 445 L CA 1.096 55.922 54.840 -0.023 0.000 0.752 445 L CB -0.560 41.474 42.059 -0.041 0.000 0.906 445 L HN 0.130 nan 8.230 nan 0.000 0.436 446 R N 0.367 120.855 120.500 -0.019 0.000 2.073 446 R HA -0.213 4.128 4.340 0.001 0.000 0.234 446 R C 2.276 178.571 176.300 -0.009 0.000 1.134 446 R CA 1.562 57.654 56.100 -0.014 0.000 0.952 446 R CB -0.142 30.150 30.300 -0.014 0.000 0.850 446 R HN 0.173 nan 8.270 nan 0.000 0.433 447 E N -0.123 120.073 120.200 -0.007 0.000 2.051 447 E HA -0.121 4.229 4.350 0.001 0.000 0.192 447 E C 1.703 178.300 176.600 -0.004 0.000 0.991 447 E CA 1.721 58.119 56.400 -0.004 0.000 0.799 447 E CB -0.270 29.430 29.700 -0.000 0.000 0.748 447 E HN 0.386 nan 8.360 nan 0.000 0.449 448 A N 0.593 123.411 122.820 -0.004 0.000 1.933 448 A HA -0.039 4.281 4.320 0.001 0.000 0.218 448 A C 2.372 179.953 177.584 -0.006 0.000 1.175 448 A CA 1.862 53.896 52.037 -0.005 0.000 0.628 448 A CB -0.879 18.118 19.000 -0.005 0.000 0.814 448 A HN 0.363 nan 8.150 nan 0.000 0.444 449 A N -0.488 122.329 122.820 -0.006 0.000 2.121 449 A HA -0.099 4.221 4.320 0.001 0.000 0.218 449 A C 2.000 179.581 177.584 -0.006 0.000 1.154 449 A CA 1.599 53.633 52.037 -0.005 0.000 0.679 449 A CB -0.378 18.619 19.000 -0.004 0.000 0.795 449 A HN 0.555 nan 8.150 nan 0.000 0.458 450 K N -0.419 119.977 120.400 -0.007 0.000 2.020 450 K HA -0.158 4.162 4.320 0.001 0.000 0.212 450 K C 1.826 178.422 176.600 -0.007 0.000 1.050 450 K CA 2.005 58.288 56.287 -0.007 0.000 0.929 450 K CB -0.353 32.143 32.500 -0.006 0.000 0.714 450 K HN 0.683 nan 8.250 nan 0.000 0.443 451 T N -2.546 112.004 114.554 -0.007 0.000 3.129 451 T HA 0.080 4.430 4.350 0.001 0.000 0.251 451 T C 0.560 175.254 174.700 -0.010 0.000 1.117 451 T CA -0.262 61.833 62.100 -0.008 0.000 1.034 451 T CB -0.285 68.578 68.868 -0.008 0.000 0.968 451 T HN 0.122 nan 8.240 nan 0.000 0.526 452 C N 1.765 121.060 119.300 -0.010 0.000 2.654 452 C HA 0.720 5.181 4.460 0.001 0.000 0.315 452 C C 1.960 176.947 174.990 -0.006 0.000 1.054 452 C CA -0.586 58.425 59.018 -0.011 0.000 1.419 452 C CB -0.320 27.411 27.740 -0.015 0.000 1.889 452 C HN 0.598 nan 8.230 nan 0.000 0.447 453 G N 2.944 111.741 108.800 -0.005 0.000 2.475 453 G HA2 -0.128 3.833 3.960 0.001 0.000 0.220 453 G HA3 -0.128 3.833 3.960 0.001 0.000 0.220 453 G C 1.662 176.577 174.900 0.024 0.000 1.125 453 G CA 1.287 46.389 45.100 0.003 0.000 0.755 453 G HN 1.057 nan 8.290 nan 0.000 0.565 454 A N 0.431 123.262 122.820 0.018 0.000 1.877 454 A HA 0.026 4.347 4.320 0.001 0.000 0.216 454 A C 2.345 180.000 177.584 0.118 0.000 1.186 454 A CA 1.746 53.813 52.037 0.051 0.000 0.620 454 A CB -0.437 18.520 19.000 -0.071 0.000 0.822 454 A HN 0.483 nan 8.150 nan 0.000 0.443 455 L N -0.221 121.031 121.223 0.047 0.000 2.093 455 L HA -0.059 4.281 4.340 0.001 0.000 0.208 455 L C 2.371 179.264 176.870 0.038 0.000 1.085 455 L CA 2.192 57.060 54.840 0.046 0.000 0.755 455 L CB -0.687 41.381 42.059 0.014 0.000 0.904 455 L HN 0.477 nan 8.230 nan 0.000 0.435 456 R N -0.968 119.544 120.500 0.020 0.000 2.088 456 R HA -0.190 4.151 4.340 0.001 0.000 0.232 456 R C 2.043 178.332 176.300 -0.017 0.000 1.136 456 R CA 2.431 58.531 56.100 -0.001 0.000 0.926 456 R CB -0.707 29.590 30.300 -0.005 0.000 0.837 456 R HN 0.394 nan 8.270 nan 0.000 0.429 457 T N 0.837 115.384 114.554 -0.011 0.000 2.759 457 T HA -0.175 4.176 4.350 0.001 0.000 0.269 457 T C 1.778 176.381 174.700 -0.163 0.000 1.042 457 T CA 1.400 63.452 62.100 -0.080 0.000 1.140 457 T CB -0.355 68.486 68.868 -0.045 0.000 0.864 457 T HN 0.514 nan 8.240 nan 0.000 0.455 458 A N 1.593 124.382 122.820 -0.051 0.000 1.865 458 A HA -0.009 4.311 4.320 0.001 0.000 0.217 458 A C 2.217 179.769 177.584 -0.054 0.000 1.191 458 A CA 1.276 53.281 52.037 -0.053 0.000 0.623 458 A CB -0.961 18.127 19.000 0.146 0.000 0.826 458 A HN 0.504 nan 8.150 nan 0.000 0.444 459 L N -0.232 120.988 121.223 -0.005 0.000 2.447 459 L HA -0.183 4.157 4.340 0.001 0.000 0.225 459 L C 1.404 178.248 176.870 -0.043 0.000 1.148 459 L CA 0.991 55.835 54.840 0.007 0.000 0.808 459 L CB -0.558 41.507 42.059 0.010 0.000 0.928 459 L HN 0.416 nan 8.230 nan 0.000 0.448 460 D N -0.499 119.835 120.400 -0.109 0.000 2.262 460 D HA -0.048 4.592 4.640 0.001 0.000 0.212 460 D C 2.114 178.292 176.300 -0.204 0.000 0.964 460 D CA 0.446 54.366 54.000 -0.133 0.000 0.875 460 D CB 0.262 40.981 40.800 -0.135 0.000 0.996 460 D HN 0.254 nan 8.370 nan 0.000 0.497 461 L N 0.160 121.173 121.223 -0.351 0.000 1.937 461 L HA -0.093 4.247 4.340 0.001 0.000 0.213 461 L C 0.933 177.533 176.870 -0.451 0.000 1.077 461 L CA 1.145 55.657 54.840 -0.546 0.000 0.758 461 L CB -0.062 41.380 42.059 -1.030 0.000 0.888 461 L HN 0.089 nan 8.230 nan 0.000 0.433 462 W N 1.516 122.672 121.300 -0.240 0.000 3.043 462 W HA 0.075 4.736 4.660 0.001 0.000 0.435 462 W C 1.678 178.027 176.519 -0.283 0.000 0.851 462 W CA -0.176 56.951 57.345 -0.362 0.000 2.031 462 W CB -0.784 28.221 29.460 -0.758 0.000 0.919 462 W HN 0.414 nan 8.180 nan 0.000 0.796 463 K N 0.815 121.205 120.400 -0.016 0.000 2.025 463 K HA -0.178 4.142 4.320 0.001 0.000 0.207 463 K C 1.013 177.652 176.600 0.064 0.000 1.049 463 K CA 1.904 58.206 56.287 0.026 0.000 0.933 463 K CB 0.246 32.734 32.500 -0.020 0.000 0.714 463 K HN -0.083 nan 8.250 nan 0.000 0.438 464 D N 0.657 121.079 120.400 0.036 0.000 2.216 464 D HA 0.007 4.647 4.640 0.001 0.000 0.208 464 D C 0.464 176.790 176.300 0.044 0.000 0.960 464 D CA 0.099 54.119 54.000 0.034 0.000 0.861 464 D CB -0.063 40.738 40.800 0.002 0.000 0.985 464 D HN 0.099 nan 8.370 nan 0.000 0.493 465 I N 1.720 122.322 120.570 0.054 0.000 3.363 465 I HA -0.216 3.954 4.170 0.001 0.000 0.329 465 I C 0.618 176.697 176.117 -0.062 0.000 1.086 465 I CA 1.311 62.614 61.300 0.006 0.000 1.939 465 I CB -1.344 36.767 38.000 0.186 0.000 1.112 465 I HN -0.029 nan 8.210 nan 0.000 0.415 466 T N 7.511 121.879 114.554 -0.309 0.000 3.105 466 T HA 0.556 4.907 4.350 0.001 0.000 0.321 466 T C -0.722 173.745 174.700 -0.389 0.000 1.135 466 T CA -0.453 61.503 62.100 -0.241 0.000 1.053 466 T CB 0.486 69.310 68.868 -0.073 0.000 1.133 466 T HN 0.177 nan 8.240 nan 0.000 0.463 467 F N 3.563 123.596 119.950 0.139 0.000 2.530 467 F HA 0.448 4.976 4.527 0.001 0.000 0.318 467 F C 0.430 176.382 175.800 0.254 0.000 1.356 467 F CA -1.050 57.079 58.000 0.216 0.000 1.135 467 F CB 0.139 39.230 39.000 0.151 0.000 1.315 467 F HN 0.404 nan 8.300 nan 0.000 0.549 468 N N 1.353 120.195 118.700 0.237 0.000 2.402 468 N HA 0.314 5.054 4.740 0.001 0.000 0.252 468 N C -1.035 174.462 175.510 -0.023 0.000 1.118 468 N CA 0.148 53.265 53.050 0.112 0.000 0.945 468 N CB 0.416 38.899 38.487 -0.006 0.000 1.147 468 N HN 0.223 nan 8.380 nan 0.000 0.495 469 Y N -0.642 119.695 120.300 0.061 0.000 2.677 469 Y HA 0.460 5.011 4.550 0.001 0.000 0.334 469 Y C 0.302 176.217 175.900 0.025 0.000 1.154 469 Y CA -0.980 57.147 58.100 0.044 0.000 1.070 469 Y CB 1.299 39.789 38.460 0.051 0.000 1.294 469 Y HN 0.134 nan 8.280 nan 0.000 0.475 470 T N 0.944 115.617 114.554 0.198 0.000 2.806 470 T HA 0.305 4.655 4.350 0.001 0.000 0.290 470 T C -0.331 174.425 174.700 0.094 0.000 0.966 470 T CA -0.631 61.533 62.100 0.106 0.000 1.060 470 T CB 0.591 69.504 68.868 0.075 0.000 0.927 470 T HN 0.476 nan 8.240 nan 0.000 0.485 471 S N 2.348 118.084 115.700 0.059 0.000 2.510 471 S HA 0.103 4.574 4.470 0.001 0.000 0.279 471 S C 1.819 176.447 174.600 0.047 0.000 1.284 471 S CA -0.598 57.628 58.200 0.044 0.000 1.059 471 S CB 0.716 63.930 63.200 0.024 0.000 0.901 471 S HN 0.908 nan 8.310 nan 0.000 0.491 472 T N -0.732 113.851 114.554 0.048 0.000 2.985 472 T HA -0.035 4.316 4.350 0.001 0.000 0.266 472 T C 0.315 175.054 174.700 0.065 0.000 1.076 472 T CA 0.603 62.734 62.100 0.053 0.000 1.135 472 T CB -0.155 68.742 68.868 0.047 0.000 0.890 472 T HN 0.518 nan 8.240 nan 0.000 0.480 473 D N 1.349 121.791 120.400 0.070 0.000 2.464 473 D HA 0.401 5.042 4.640 0.001 0.000 0.243 473 D C -0.419 175.928 176.300 0.079 0.000 1.104 473 D CA -0.317 53.739 54.000 0.093 0.000 0.883 473 D CB 1.142 42.015 40.800 0.121 0.000 1.050 473 D HN 0.127 nan 8.370 nan 0.000 0.524 474 T N 0.805 115.405 114.554 0.077 0.000 2.819 474 T HA 0.490 4.841 4.350 0.001 0.000 0.271 474 T C -0.104 174.649 174.700 0.090 0.000 0.986 474 T CA -0.736 61.399 62.100 0.058 0.000 0.989 474 T CB 1.195 70.088 68.868 0.043 0.000 1.396 474 T HN 0.228 nan 8.240 nan 0.000 0.597 475 S N -0.475 115.274 115.700 0.082 0.000 2.672 475 S HA 0.282 4.752 4.470 0.001 0.000 0.276 475 S C -0.314 174.389 174.600 0.173 0.000 1.207 475 S CA -0.562 57.722 58.200 0.139 0.000 1.002 475 S CB 0.282 63.544 63.200 0.103 0.000 0.998 475 S HN 0.597 nan 8.310 nan 0.000 0.542 476 D N 1.255 121.837 120.400 0.304 0.000 2.479 476 D HA 0.235 4.875 4.640 0.001 0.000 0.218 476 D C -0.560 175.660 176.300 -0.133 0.000 1.177 476 D CA 0.338 54.419 54.000 0.136 0.000 0.830 476 D CB 0.248 41.182 40.800 0.223 0.000 1.014 476 D HN 0.467 nan 8.370 nan 0.000 0.503 477 F N 0.128 120.106 119.950 0.046 0.000 2.899 477 F HA 0.050 4.577 4.527 0.001 0.000 0.337 477 F C 1.023 176.821 175.800 -0.003 0.000 1.129 477 F CA -0.592 57.420 58.000 0.020 0.000 1.128 477 F CB -0.048 38.946 39.000 -0.010 0.000 1.154 477 F HN -0.265 nan 8.300 nan 0.000 0.531 478 V N 0.000 119.995 119.914 0.136 0.000 2.409 478 V HA 0.000 4.120 4.120 0.001 0.000 0.244 478 V CA 0.000 62.343 62.300 0.071 0.000 1.235 478 V CB 0.000 31.847 31.823 0.040 0.000 1.184 478 V HN 0.000 nan 8.190 nan 0.000 0.556