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 3ek5_1_D DATA FIRST_RESID 2 DATA SEQUENCE SELSYRRILL KLSGEALMGD GDYGIDPKVI NRLAHEVIEA QQAGAQVALV DATA SEQUENCE IGGGNIFRGA GLAASGMDRV TGDHMGMLAT VINALAMQDA LEKLGAKVRV DATA SEQUENCE MSAIKINDVC EDFIRRRAIR HLEKGRIAIF AAGTGNPFFT TDSGAALRAI DATA SEQUENCE EIGADLLLKA TKVDGVYDKD PKKHSDAVRY DSLTYDEVIM QGLEVMDTAA DATA SEQUENCE FALARDSDLP LRIFGMSEPG VLLRILHGAQ IGTLVQGRS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.619 174.600 0.032 0.000 1.055 2 S CA 0.000 58.214 58.200 0.024 0.000 1.107 2 S CB 0.000 63.215 63.200 0.024 0.000 0.593 3 E N 0.908 121.142 120.200 0.057 0.000 2.496 3 E HA 0.330 4.680 4.350 0.001 0.000 0.202 3 E C -0.508 176.198 176.600 0.177 0.000 1.021 3 E CA -0.107 56.340 56.400 0.079 0.000 1.015 3 E CB 0.169 29.911 29.700 0.071 0.000 1.102 3 E HN 0.593 nan 8.360 nan 0.000 0.452 4 L N -3.142 118.161 121.223 0.134 0.000 2.513 4 L HA 0.468 4.808 4.340 0.001 0.000 0.261 4 L C 0.969 177.854 176.870 0.025 0.000 0.945 4 L CA -0.630 54.305 54.840 0.157 0.000 0.848 4 L CB 1.564 43.634 42.059 0.019 0.000 1.334 4 L HN -0.286 nan 8.230 nan 0.000 0.407 5 S N 2.153 117.835 115.700 -0.030 0.000 2.377 5 S HA -0.111 4.359 4.470 0.001 0.000 0.224 5 S C 0.497 174.893 174.600 -0.340 0.000 1.042 5 S CA 1.446 59.502 58.200 -0.240 0.000 1.086 5 S CB -0.463 62.495 63.200 -0.402 0.000 0.995 5 S HN 0.599 nan 8.310 nan 0.000 0.428 6 Y N 0.991 121.284 120.300 -0.011 0.000 2.308 6 Y HA 0.540 5.090 4.550 0.001 0.000 0.329 6 Y C 1.300 177.189 175.900 -0.018 0.000 1.111 6 Y CA -0.629 57.462 58.100 -0.014 0.000 1.179 6 Y CB 0.946 39.390 38.460 -0.026 0.000 1.201 6 Y HN 0.107 nan 8.280 nan 0.000 0.483 7 R N 1.777 122.358 120.500 0.135 0.000 2.194 7 R HA 0.206 4.546 4.340 0.001 0.000 0.194 7 R C 0.162 176.508 176.300 0.077 0.000 0.985 7 R CA 0.110 56.257 56.100 0.078 0.000 1.104 7 R CB 0.411 30.741 30.300 0.051 0.000 1.092 7 R HN 0.696 nan 8.270 nan 0.000 0.555 8 R N 2.243 122.798 120.500 0.091 0.000 2.239 8 R HA 0.315 4.656 4.340 0.001 0.000 0.332 8 R C -0.671 175.676 176.300 0.078 0.000 0.988 8 R CA -0.317 55.831 56.100 0.079 0.000 0.859 8 R CB 0.460 30.808 30.300 0.080 0.000 1.148 8 R HN 0.267 nan 8.270 nan 0.000 0.482 9 I N 0.809 121.413 120.570 0.058 0.000 2.892 9 I HA 0.575 4.745 4.170 0.001 0.000 0.306 9 I C -1.630 174.516 176.117 0.048 0.000 1.078 9 I CA -1.421 59.898 61.300 0.032 0.000 1.032 9 I CB 2.080 40.074 38.000 -0.009 0.000 1.229 9 I HN 0.452 nan 8.210 nan 0.000 0.435 10 L N 4.783 126.036 121.223 0.051 0.000 2.342 10 L HA 0.529 4.870 4.340 0.001 0.000 0.276 10 L C -1.377 175.539 176.870 0.076 0.000 0.997 10 L CA -0.416 54.474 54.840 0.083 0.000 0.838 10 L CB 1.386 43.522 42.059 0.129 0.000 1.224 10 L HN 0.669 nan 8.230 nan 0.000 0.416 11 L N 5.406 126.672 121.223 0.072 0.000 2.275 11 L HA 0.490 4.831 4.340 0.001 0.000 0.288 11 L C -0.660 176.265 176.870 0.091 0.000 1.046 11 L CA -0.455 54.446 54.840 0.100 0.000 0.805 11 L CB 0.984 43.101 42.059 0.097 0.000 1.193 11 L HN 0.628 nan 8.230 nan 0.000 0.426 12 K N 6.314 126.775 120.400 0.102 0.000 2.323 12 K HA 0.469 4.789 4.320 0.001 0.000 0.259 12 K C -1.535 175.090 176.600 0.041 0.000 0.947 12 K CA -0.619 55.712 56.287 0.073 0.000 0.819 12 K CB 1.465 34.013 32.500 0.080 0.000 1.109 12 K HN 0.451 nan 8.250 nan 0.000 0.429 13 L N 2.106 123.344 121.223 0.025 0.000 2.279 13 L HA 0.353 4.694 4.340 0.001 0.000 0.262 13 L C 1.699 178.574 176.870 0.007 0.000 1.019 13 L CA -0.420 54.417 54.840 -0.004 0.000 0.823 13 L CB 1.173 43.227 42.059 -0.008 0.000 1.358 13 L HN 0.825 nan 8.230 nan 0.000 0.432 14 S N -0.694 115.004 115.700 -0.004 0.000 2.461 14 S HA 0.043 4.513 4.470 0.001 0.000 0.228 14 S C 1.349 175.961 174.600 0.019 0.000 1.005 14 S CA 0.777 58.983 58.200 0.011 0.000 0.942 14 S CB 0.068 63.269 63.200 0.001 0.000 0.776 14 S HN 1.184 nan 8.310 nan 0.000 0.514 15 G N 1.539 110.346 108.800 0.012 0.000 2.417 15 G HA2 -0.439 3.521 3.960 0.001 0.000 0.233 15 G HA3 -0.439 3.521 3.960 0.001 0.000 0.233 15 G C 0.796 175.707 174.900 0.018 0.000 1.103 15 G CA 0.657 45.769 45.100 0.020 0.000 0.647 15 G HN 0.591 nan 8.290 nan 0.000 0.512 16 E N 1.138 121.348 120.200 0.017 0.000 2.267 16 E HA 0.198 4.548 4.350 0.001 0.000 0.197 16 E C 2.401 178.996 176.600 -0.008 0.000 0.998 16 E CA 1.444 57.849 56.400 0.007 0.000 0.830 16 E CB -0.353 29.349 29.700 0.004 0.000 0.751 16 E HN 0.937 nan 8.360 nan 0.000 0.491 17 A N 0.064 122.877 122.820 -0.012 0.000 2.291 17 A HA 0.101 4.422 4.320 0.001 0.000 0.220 17 A C 1.437 179.010 177.584 -0.019 0.000 1.262 17 A CA 0.120 52.144 52.037 -0.022 0.000 0.867 17 A CB -0.116 18.864 19.000 -0.033 0.000 0.888 17 A HN 0.296 nan 8.150 nan 0.000 0.487 18 L N -1.255 119.960 121.223 -0.013 0.000 2.638 18 L HA 0.129 4.470 4.340 0.001 0.000 0.232 18 L C 2.112 178.965 176.870 -0.029 0.000 1.099 18 L CA 0.239 55.070 54.840 -0.016 0.000 0.883 18 L CB -0.016 42.039 42.059 -0.006 0.000 1.136 18 L HN 0.596 nan 8.230 nan 0.000 0.492 19 M N -1.661 117.918 119.600 -0.035 0.000 2.561 19 M HA 0.328 4.808 4.480 0.001 0.000 0.238 19 M C 1.650 177.909 176.300 -0.068 0.000 1.131 19 M CA 0.712 55.973 55.300 -0.065 0.000 1.046 19 M CB -0.529 32.029 32.600 -0.070 0.000 1.532 19 M HN 0.110 nan 8.290 nan 0.000 0.497 20 G N 3.454 112.226 108.800 -0.047 0.000 2.692 20 G HA2 -0.402 3.558 3.960 0.001 0.000 0.339 20 G HA3 -0.402 3.558 3.960 0.001 0.000 0.339 20 G C 0.436 175.309 174.900 -0.046 0.000 1.226 20 G CA 1.222 46.297 45.100 -0.042 0.000 0.979 20 G HN 0.743 nan 8.290 nan 0.000 0.549 21 D N 1.728 122.096 120.400 -0.052 0.000 2.398 21 D HA 0.307 4.947 4.640 0.001 0.000 0.210 21 D C 1.338 177.600 176.300 -0.063 0.000 1.094 21 D CA 0.803 54.774 54.000 -0.047 0.000 0.839 21 D CB -0.323 40.455 40.800 -0.037 0.000 0.963 21 D HN 0.787 nan 8.370 nan 0.000 0.506 22 G N 1.522 110.263 108.800 -0.098 0.000 2.621 22 G HA2 0.246 4.206 3.960 0.001 0.000 0.271 22 G HA3 0.246 4.206 3.960 0.001 0.000 0.271 22 G C 0.166 174.995 174.900 -0.118 0.000 1.236 22 G CA -0.186 44.823 45.100 -0.150 0.000 0.958 22 G HN 0.122 nan 8.290 nan 0.000 0.512 23 D N -2.791 117.537 120.400 -0.121 0.000 2.599 23 D HA 0.121 4.762 4.640 0.001 0.000 0.249 23 D C 0.360 176.730 176.300 0.118 0.000 1.313 23 D CA -0.234 53.768 54.000 0.003 0.000 0.815 23 D CB -0.053 40.781 40.800 0.057 0.000 1.077 23 D HN 0.593 nan 8.370 nan 0.000 0.492 24 Y N -2.926 117.369 120.300 -0.008 0.000 2.498 24 Y HA 0.401 4.952 4.550 0.001 0.000 0.298 24 Y C 1.091 176.992 175.900 0.003 0.000 0.994 24 Y CA -0.350 57.747 58.100 -0.005 0.000 0.958 24 Y CB -0.071 38.386 38.460 -0.005 0.000 1.402 24 Y HN -0.045 nan 8.280 nan 0.000 0.581 25 G N 2.511 111.040 108.800 -0.452 0.000 2.873 25 G HA2 0.472 4.432 3.960 0.001 0.000 0.170 25 G HA3 0.472 4.432 3.960 0.001 0.000 0.170 25 G C -0.534 174.333 174.900 -0.054 0.000 1.608 25 G CA -0.440 44.595 45.100 -0.109 0.000 1.084 25 G HN 0.159 nan 8.290 nan 0.000 0.563 26 I N 0.051 120.590 120.570 -0.051 0.000 2.493 26 I HA 0.243 4.414 4.170 0.001 0.000 0.298 26 I C -1.203 174.872 176.117 -0.070 0.000 0.998 26 I CA -0.626 60.649 61.300 -0.042 0.000 1.137 26 I CB 2.208 40.201 38.000 -0.012 0.000 1.310 26 I HN 0.241 nan 8.210 nan 0.000 0.445 27 D N 8.027 128.390 120.400 -0.062 0.000 2.359 27 D HA 0.238 4.878 4.640 0.001 0.000 0.230 27 D C -1.578 174.700 176.300 -0.037 0.000 1.118 27 D CA -2.356 51.607 54.000 -0.061 0.000 0.844 27 D CB 1.616 42.381 40.800 -0.058 0.000 1.059 27 D HN 0.155 nan 8.370 nan 0.000 0.493 28 P HA -0.243 nan 4.420 nan 0.000 0.217 28 P C 1.260 178.553 177.300 -0.011 0.000 1.151 28 P CA 1.234 64.322 63.100 -0.020 0.000 0.849 28 P CB 0.481 32.172 31.700 -0.016 0.000 0.787 29 K N 0.158 120.551 120.400 -0.011 0.000 1.978 29 K HA -0.126 4.195 4.320 0.001 0.000 0.214 29 K C 2.026 178.628 176.600 0.002 0.000 1.049 29 K CA 1.903 58.190 56.287 -0.000 0.000 0.939 29 K CB -0.694 31.803 32.500 -0.005 0.000 0.721 29 K HN -0.136 nan 8.250 nan 0.000 0.441 30 V N 1.381 121.290 119.914 -0.008 0.000 2.469 30 V HA -0.241 3.879 4.120 0.001 0.000 0.251 30 V C 2.266 178.358 176.094 -0.005 0.000 1.064 30 V CA 1.895 64.192 62.300 -0.006 0.000 1.066 30 V CB -0.370 31.444 31.823 -0.015 0.000 0.667 30 V HN 0.421 nan 8.190 nan 0.000 0.461 31 I N -0.061 120.502 120.570 -0.013 0.000 2.480 31 I HA -0.132 4.039 4.170 0.001 0.000 0.251 31 I C 2.285 178.382 176.117 -0.033 0.000 1.124 31 I CA 1.153 62.440 61.300 -0.021 0.000 1.444 31 I CB -0.021 37.964 38.000 -0.024 0.000 1.098 31 I HN 0.354 nan 8.210 nan 0.000 0.428 32 N N 1.178 119.862 118.700 -0.026 0.000 2.120 32 N HA -0.251 4.490 4.740 0.001 0.000 0.188 32 N C 2.056 177.569 175.510 0.004 0.000 1.024 32 N CA 1.464 54.490 53.050 -0.041 0.000 0.852 32 N CB -0.166 38.323 38.487 0.002 0.000 1.003 32 N HN 0.166 nan 8.380 nan 0.000 0.424 33 R N 0.120 120.652 120.500 0.054 0.000 2.083 33 R HA -0.085 4.255 4.340 0.001 0.000 0.237 33 R C 2.234 178.576 176.300 0.070 0.000 1.137 33 R CA 1.299 57.453 56.100 0.091 0.000 0.951 33 R CB -0.517 29.819 30.300 0.059 0.000 0.851 33 R HN 0.344 nan 8.270 nan 0.000 0.434 34 L N 0.137 121.377 121.223 0.028 0.000 2.093 34 L HA -0.095 4.245 4.340 0.001 0.000 0.208 34 L C 2.348 179.217 176.870 -0.002 0.000 1.085 34 L CA 1.388 56.241 54.840 0.022 0.000 0.755 34 L CB -0.409 41.656 42.059 0.010 0.000 0.904 34 L HN 0.360 nan 8.230 nan 0.000 0.435 35 A N -0.791 121.995 122.820 -0.056 0.000 1.908 35 A HA -0.277 4.044 4.320 0.001 0.000 0.218 35 A C 2.036 179.546 177.584 -0.123 0.000 1.181 35 A CA 1.712 53.676 52.037 -0.122 0.000 0.627 35 A CB -0.812 18.059 19.000 -0.214 0.000 0.818 35 A HN 0.553 nan 8.150 nan 0.000 0.445 36 H N -0.212 118.862 119.070 0.007 0.000 2.299 36 H HA -0.066 4.491 4.556 0.001 0.000 0.302 36 H C 2.172 177.507 175.328 0.011 0.000 1.078 36 H CA 1.551 57.603 56.048 0.008 0.000 1.323 36 H CB -0.290 29.478 29.762 0.009 0.000 1.381 36 H HN 0.498 nan 8.280 nan 0.000 0.498 37 E N 0.523 120.807 120.200 0.140 0.000 2.108 37 E HA -0.143 4.208 4.350 0.001 0.000 0.203 37 E C 2.513 179.146 176.600 0.055 0.000 1.022 37 E CA 1.019 57.470 56.400 0.086 0.000 0.823 37 E CB -0.624 29.123 29.700 0.078 0.000 0.744 37 E HN 0.230 nan 8.360 nan 0.000 0.456 38 V N 1.041 120.977 119.914 0.037 0.000 2.358 38 V HA -0.203 3.917 4.120 0.001 0.000 0.246 38 V C 2.406 178.508 176.094 0.013 0.000 1.047 38 V CA 1.184 63.493 62.300 0.015 0.000 1.035 38 V CB -0.371 31.449 31.823 -0.005 0.000 0.658 38 V HN 0.121 nan 8.190 nan 0.000 0.452 39 I N 0.071 120.652 120.570 0.019 0.000 2.286 39 I HA -0.183 3.988 4.170 0.001 0.000 0.248 39 I C 2.399 178.542 176.117 0.043 0.000 1.115 39 I CA 1.456 62.771 61.300 0.026 0.000 1.392 39 I CB -0.431 37.592 38.000 0.038 0.000 1.065 39 I HN 0.365 nan 8.210 nan 0.000 0.418 40 E N 0.037 120.272 120.200 0.060 0.000 2.017 40 E HA -0.244 4.106 4.350 0.001 0.000 0.193 40 E C 2.288 178.904 176.600 0.026 0.000 0.997 40 E CA 1.355 57.785 56.400 0.050 0.000 0.804 40 E CB -0.321 29.411 29.700 0.053 0.000 0.757 40 E HN 0.532 nan 8.360 nan 0.000 0.448 41 A N 1.428 124.255 122.820 0.012 0.000 1.892 41 A HA -0.319 4.002 4.320 0.001 0.000 0.218 41 A C 2.135 179.719 177.584 0.000 0.000 1.188 41 A CA 2.028 54.059 52.037 -0.010 0.000 0.631 41 A CB -0.737 18.252 19.000 -0.018 0.000 0.822 41 A HN 0.305 nan 8.150 nan 0.000 0.447 42 Q N -0.704 119.100 119.800 0.007 0.000 2.050 42 Q HA -0.263 4.077 4.340 0.001 0.000 0.202 42 Q C 2.150 178.159 176.000 0.015 0.000 0.980 42 Q CA 1.903 57.711 55.803 0.009 0.000 0.840 42 Q CB -0.215 28.526 28.738 0.005 0.000 0.898 42 Q HN 0.801 nan 8.270 nan 0.000 0.424 43 Q N -0.689 119.123 119.800 0.020 0.000 2.368 43 Q HA -0.100 4.240 4.340 0.001 0.000 0.210 43 Q C 1.210 177.227 176.000 0.027 0.000 0.982 43 Q CA 1.062 56.880 55.803 0.024 0.000 0.884 43 Q CB 0.021 28.777 28.738 0.030 0.000 0.933 43 Q HN 0.396 nan 8.270 nan 0.000 0.460 44 A N -0.679 122.157 122.820 0.026 0.000 2.415 44 A HA 0.442 4.762 4.320 0.001 0.000 0.248 44 A C 1.229 178.830 177.584 0.029 0.000 1.299 44 A CA 0.488 52.545 52.037 0.034 0.000 0.899 44 A CB -0.039 18.983 19.000 0.036 0.000 0.997 44 A HN 0.379 nan 8.150 nan 0.000 0.506 45 G N -1.729 107.084 108.800 0.023 0.000 2.175 45 G HA2 0.086 4.046 3.960 0.001 0.000 0.244 45 G HA3 0.086 4.046 3.960 0.001 0.000 0.244 45 G C 0.459 175.372 174.900 0.022 0.000 0.982 45 G CA 0.118 45.232 45.100 0.023 0.000 0.641 45 G HN 1.622 nan 8.290 nan 0.000 0.527 46 A N 0.102 122.931 122.820 0.015 0.000 2.440 46 A HA 0.632 4.952 4.320 0.001 0.000 0.251 46 A C 0.501 178.098 177.584 0.022 0.000 1.089 46 A CA 0.300 52.347 52.037 0.017 0.000 0.779 46 A CB 0.271 19.272 19.000 0.002 0.000 1.022 46 A HN 0.501 nan 8.150 nan 0.000 0.492 47 Q N 1.616 121.435 119.800 0.033 0.000 2.390 47 Q HA 0.440 4.780 4.340 0.001 0.000 0.249 47 Q C -1.060 174.961 176.000 0.035 0.000 0.996 47 Q CA -0.353 55.472 55.803 0.037 0.000 0.899 47 Q CB 1.572 30.340 28.738 0.051 0.000 1.216 47 Q HN 0.495 nan 8.270 nan 0.000 0.465 48 V N 1.857 121.781 119.914 0.016 0.000 2.435 48 V HA 0.701 4.821 4.120 0.001 0.000 0.290 48 V C -0.236 175.843 176.094 -0.024 0.000 1.030 48 V CA -0.638 61.664 62.300 0.003 0.000 0.881 48 V CB 1.465 33.283 31.823 -0.009 0.000 0.983 48 V HN 0.778 nan 8.190 nan 0.000 0.445 49 A N 6.079 128.890 122.820 -0.015 0.000 2.342 49 A HA 0.894 5.215 4.320 0.001 0.000 0.323 49 A C -0.927 176.612 177.584 -0.076 0.000 1.125 49 A CA -0.574 51.401 52.037 -0.103 0.000 0.785 49 A CB 0.995 19.997 19.000 0.003 0.000 1.221 49 A HN 0.776 nan 8.150 nan 0.000 0.463 50 L N 1.988 123.114 121.223 -0.162 0.000 2.334 50 L HA 0.714 5.055 4.340 0.001 0.000 0.273 50 L C -0.915 175.936 176.870 -0.031 0.000 1.013 50 L CA -1.006 53.794 54.840 -0.066 0.000 0.816 50 L CB 1.959 43.978 42.059 -0.067 0.000 1.278 50 L HN 0.409 nan 8.230 nan 0.000 0.431 51 V N 4.131 124.073 119.914 0.046 0.000 2.524 51 V HA 0.481 4.601 4.120 0.001 0.000 0.297 51 V C -0.333 175.793 176.094 0.053 0.000 1.035 51 V CA -0.244 62.103 62.300 0.080 0.000 0.867 51 V CB 2.128 34.025 31.823 0.123 0.000 1.004 51 V HN 0.512 nan 8.190 nan 0.000 0.426 52 I N 3.505 124.100 120.570 0.042 0.000 2.465 52 I HA 0.626 4.797 4.170 0.001 0.000 0.291 52 I C 1.027 177.168 176.117 0.041 0.000 1.014 52 I CA -0.445 60.875 61.300 0.033 0.000 1.093 52 I CB 2.125 40.138 38.000 0.021 0.000 1.267 52 I HN 0.685 nan 8.210 nan 0.000 0.431 53 G N 2.884 111.709 108.800 0.042 0.000 2.525 53 G HA2 0.397 4.357 3.960 0.001 0.000 0.276 53 G HA3 0.397 4.357 3.960 0.001 0.000 0.276 53 G C 0.702 175.638 174.900 0.059 0.000 1.388 53 G CA 0.156 45.287 45.100 0.052 0.000 1.050 53 G HN 0.829 nan 8.290 nan 0.000 0.520 54 G N -1.837 107.012 108.800 0.081 0.000 3.651 54 G HA2 0.357 4.317 3.960 0.001 0.000 0.267 54 G HA3 0.357 4.317 3.960 0.001 0.000 0.267 54 G C 1.214 176.203 174.900 0.147 0.000 1.009 54 G CA 1.036 46.198 45.100 0.104 0.000 0.866 54 G HN 0.972 nan 8.290 nan 0.000 0.488 55 G N 1.529 110.401 108.800 0.120 0.000 2.527 55 G HA2 -0.201 3.760 3.960 0.001 0.000 0.219 55 G HA3 -0.201 3.760 3.960 0.001 0.000 0.219 55 G C 1.339 176.277 174.900 0.065 0.000 1.117 55 G CA 1.155 46.311 45.100 0.094 0.000 0.759 55 G HN 0.678 nan 8.290 nan 0.000 0.556 56 N N -0.762 117.983 118.700 0.074 0.000 2.424 56 N HA 0.078 4.818 4.740 0.001 0.000 0.178 56 N C 1.610 177.188 175.510 0.113 0.000 1.060 56 N CA 0.047 53.141 53.050 0.073 0.000 0.901 56 N CB 0.089 38.607 38.487 0.051 0.000 0.979 56 N HN 0.182 nan 8.380 nan 0.000 0.451 57 I N -0.072 120.576 120.570 0.130 0.000 3.039 57 I HA 0.082 4.253 4.170 0.001 0.000 0.270 57 I C 0.536 176.763 176.117 0.184 0.000 1.150 57 I CA 0.277 61.667 61.300 0.149 0.000 1.448 57 I CB -0.939 37.143 38.000 0.136 0.000 1.197 57 I HN 0.120 nan 8.210 nan 0.000 0.450 58 F N 5.730 125.696 119.950 0.026 0.000 2.669 58 F HA 0.258 4.787 4.527 0.003 0.000 0.353 58 F C 0.855 176.662 175.800 0.012 0.000 1.192 58 F CA -0.613 57.395 58.000 0.014 0.000 1.317 58 F CB -0.380 38.625 39.000 0.009 0.000 1.652 58 F HN 0.039 nan 8.300 nan 0.000 0.608 59 R N 1.735 122.139 120.500 -0.159 0.000 2.867 59 R HA 0.892 5.233 4.340 0.001 0.000 0.268 59 R C -0.479 175.724 176.300 -0.161 0.000 1.014 59 R CA -0.519 55.452 56.100 -0.214 0.000 0.946 59 R CB 1.602 31.858 30.300 -0.074 0.000 1.208 59 R HN 0.437 nan 8.270 nan 0.000 0.477 60 G N -0.599 108.112 108.800 -0.148 0.000 2.712 60 G HA2 0.119 4.080 3.960 0.001 0.000 0.686 60 G HA3 0.119 4.080 3.960 0.001 0.000 0.686 60 G C 0.432 175.263 174.900 -0.114 0.000 1.181 60 G CA -0.173 44.865 45.100 -0.103 0.000 0.762 60 G HN 0.937 nan 8.290 nan 0.000 0.641 61 A N 0.624 123.397 122.820 -0.078 0.000 1.908 61 A HA 0.197 4.517 4.320 0.001 0.000 0.218 61 A C 2.930 180.481 177.584 -0.054 0.000 1.181 61 A CA 2.958 54.955 52.037 -0.066 0.000 0.627 61 A CB -0.978 17.995 19.000 -0.045 0.000 0.818 61 A HN 2.472 nan 8.150 nan 0.000 0.445 62 G N -0.628 108.146 108.800 -0.043 0.000 2.442 62 G HA2 -0.152 3.809 3.960 0.001 0.000 0.219 62 G HA3 -0.152 3.809 3.960 0.001 0.000 0.219 62 G C 1.551 176.450 174.900 -0.002 0.000 1.141 62 G CA 1.189 46.277 45.100 -0.021 0.000 0.763 62 G HN 0.444 nan 8.290 nan 0.000 0.554 63 L N -0.224 120.985 121.223 -0.024 0.000 2.200 63 L HA 0.295 4.635 4.340 0.001 0.000 0.200 63 L C 2.303 179.161 176.870 -0.019 0.000 1.072 63 L CA 0.682 55.549 54.840 0.045 0.000 0.787 63 L CB 0.084 42.182 42.059 0.064 0.000 0.957 63 L HN 0.225 nan 8.230 nan 0.000 0.459 64 A N 0.609 123.231 122.820 -0.331 0.000 3.181 64 A HA 0.577 4.898 4.320 0.001 0.000 0.293 64 A C 0.572 178.065 177.584 -0.153 0.000 1.346 64 A CA -0.348 51.419 52.037 -0.450 0.000 1.018 64 A CB -0.670 17.874 19.000 -0.759 0.000 1.093 64 A HN 0.191 nan 8.150 nan 0.000 0.629 65 A N 0.826 123.618 122.820 -0.046 0.000 2.548 65 A HA 0.373 4.693 4.320 0.001 0.000 0.247 65 A C 1.719 179.294 177.584 -0.015 0.000 1.067 65 A CA 0.468 52.490 52.037 -0.025 0.000 0.757 65 A CB -0.156 18.845 19.000 0.002 0.000 0.996 65 A HN 1.525 nan 8.150 nan 0.000 0.504 66 S N 3.451 119.137 115.700 -0.024 0.000 2.412 66 S HA -0.255 4.216 4.470 0.001 0.000 0.246 66 S C 1.791 176.393 174.600 0.003 0.000 1.073 66 S CA 1.808 60.000 58.200 -0.013 0.000 1.186 66 S CB -1.589 61.603 63.200 -0.013 0.000 1.084 66 S HN 1.478 nan 8.310 nan 0.000 0.434 67 G N 2.924 111.727 108.800 0.006 0.000 2.645 67 G HA2 0.188 4.148 3.960 0.001 0.000 0.179 67 G HA3 0.188 4.148 3.960 0.001 0.000 0.179 67 G C 0.621 175.533 174.900 0.021 0.000 1.515 67 G CA 0.674 45.782 45.100 0.013 0.000 0.852 67 G HN 1.636 nan 8.290 nan 0.000 0.481 68 M N -1.139 118.475 119.600 0.023 0.000 4.058 68 M HA -0.189 4.292 4.480 0.001 0.000 0.157 68 M C -0.704 175.609 176.300 0.022 0.000 1.530 68 M CA 0.582 55.899 55.300 0.029 0.000 1.098 68 M CB -0.779 31.852 32.600 0.051 0.000 1.345 68 M HN 0.461 nan 8.290 nan 0.000 0.190 69 D N 3.417 123.825 120.400 0.012 0.000 2.479 69 D HA -0.025 4.616 4.640 0.001 0.000 0.257 69 D C 1.080 177.352 176.300 -0.046 0.000 1.230 69 D CA 0.829 54.825 54.000 -0.006 0.000 0.912 69 D CB 0.572 41.367 40.800 -0.009 0.000 1.130 69 D HN 0.722 nan 8.370 nan 0.000 0.515 70 R N 3.097 123.564 120.500 -0.055 0.000 2.117 70 R HA -0.156 4.184 4.340 0.001 0.000 0.243 70 R C 1.830 177.930 176.300 -0.333 0.000 1.143 70 R CA 1.389 57.397 56.100 -0.154 0.000 0.968 70 R CB -0.024 30.190 30.300 -0.142 0.000 0.863 70 R HN 0.410 nan 8.270 nan 0.000 0.444 71 V N 0.617 120.330 119.914 -0.335 0.000 2.295 71 V HA -0.261 3.860 4.120 0.001 0.000 0.246 71 V C 2.537 178.318 176.094 -0.522 0.000 1.049 71 V CA 2.309 64.325 62.300 -0.474 0.000 1.024 71 V CB -0.803 30.844 31.823 -0.294 0.000 0.648 71 V HN 0.710 nan 8.190 nan 0.000 0.447 72 T N -1.418 112.974 114.554 -0.269 0.000 2.881 72 T HA -0.081 4.270 4.350 0.001 0.000 0.270 72 T C 1.883 176.472 174.700 -0.186 0.000 1.068 72 T CA 1.539 63.546 62.100 -0.156 0.000 1.131 72 T CB -0.587 68.266 68.868 -0.025 0.000 0.871 72 T HN 0.477 nan 8.240 nan 0.000 0.479 73 G N 1.258 109.940 108.800 -0.196 0.000 2.404 73 G HA2 -0.127 3.834 3.960 0.001 0.000 0.215 73 G HA3 -0.127 3.834 3.960 0.001 0.000 0.215 73 G C 1.361 175.942 174.900 -0.532 0.000 1.174 73 G CA 0.748 45.701 45.100 -0.246 0.000 0.780 73 G HN 0.440 nan 8.290 nan 0.000 0.537 74 D N 0.125 120.286 120.400 -0.398 0.000 2.182 74 D HA -0.062 4.579 4.640 0.001 0.000 0.201 74 D C 2.036 178.167 176.300 -0.282 0.000 0.986 74 D CA 0.784 54.568 54.000 -0.360 0.000 0.847 74 D CB -0.349 40.225 40.800 -0.376 0.000 0.942 74 D HN 0.560 nan 8.370 nan 0.000 0.467 75 H N -0.781 118.133 119.070 -0.259 0.000 2.423 75 H HA 0.049 4.607 4.556 0.003 0.000 0.297 75 H C 2.093 177.273 175.328 -0.246 0.000 1.075 75 H CA 0.543 56.474 56.048 -0.196 0.000 1.342 75 H CB 0.153 29.837 29.762 -0.129 0.000 1.395 75 H HN 0.097 nan 8.280 nan 0.000 0.530 76 M N -0.281 119.149 119.600 -0.284 0.000 2.175 76 M HA -0.064 4.417 4.480 0.001 0.000 0.264 76 M C 2.704 178.738 176.300 -0.443 0.000 1.063 76 M CA 1.417 56.488 55.300 -0.380 0.000 1.119 76 M CB -0.094 32.207 32.600 -0.498 0.000 1.377 76 M HN 0.342 nan 8.290 nan 0.000 0.415 77 G N 0.269 108.663 108.800 -0.677 0.000 2.421 77 G HA2 -0.198 3.762 3.960 0.001 0.000 0.216 77 G HA3 -0.198 3.762 3.960 0.001 0.000 0.216 77 G C 1.559 176.392 174.900 -0.112 0.000 1.171 77 G CA 0.715 45.622 45.100 -0.321 0.000 0.775 77 G HN 0.316 nan 8.290 nan 0.000 0.543 78 M N -0.118 119.422 119.600 -0.099 0.000 2.065 78 M HA -0.028 4.453 4.480 0.001 0.000 0.259 78 M C 2.594 178.882 176.300 -0.020 0.000 1.069 78 M CA 1.319 56.603 55.300 -0.026 0.000 1.110 78 M CB -0.430 32.175 32.600 0.009 0.000 1.328 78 M HN 0.162 nan 8.290 nan 0.000 0.405 79 L N -0.509 120.691 121.223 -0.039 0.000 2.093 79 L HA -0.143 4.198 4.340 0.001 0.000 0.208 79 L C 2.790 179.659 176.870 -0.001 0.000 1.085 79 L CA 1.019 55.846 54.840 -0.021 0.000 0.755 79 L CB -0.969 41.073 42.059 -0.028 0.000 0.904 79 L HN 0.298 nan 8.230 nan 0.000 0.435 80 A N 0.426 123.246 122.820 -0.001 0.000 1.908 80 A HA -0.271 4.050 4.320 0.001 0.000 0.218 80 A C 2.497 180.106 177.584 0.041 0.000 1.181 80 A CA 2.545 54.606 52.037 0.041 0.000 0.627 80 A CB -1.144 17.908 19.000 0.086 0.000 0.818 80 A HN 0.530 nan 8.150 nan 0.000 0.445 81 T N -2.673 111.901 114.554 0.032 0.000 2.915 81 T HA -0.063 4.288 4.350 0.001 0.000 0.269 81 T C 1.632 176.351 174.700 0.032 0.000 1.071 81 T CA 1.405 63.527 62.100 0.036 0.000 1.132 81 T CB -0.670 68.221 68.868 0.038 0.000 0.878 81 T HN 0.099 nan 8.240 nan 0.000 0.479 82 V N 1.531 121.461 119.914 0.026 0.000 2.427 82 V HA -0.050 4.071 4.120 0.001 0.000 0.248 82 V C 2.678 178.785 176.094 0.022 0.000 1.051 82 V CA 1.401 63.715 62.300 0.025 0.000 1.048 82 V CB -0.662 31.172 31.823 0.019 0.000 0.666 82 V HN 0.517 nan 8.190 nan 0.000 0.456 83 I N 0.442 121.026 120.570 0.023 0.000 2.202 83 I HA -0.233 3.938 4.170 0.001 0.000 0.242 83 I C 2.276 178.408 176.117 0.024 0.000 1.091 83 I CA 1.910 63.225 61.300 0.025 0.000 1.368 83 I CB -0.646 37.374 38.000 0.033 0.000 1.058 83 I HN 0.395 nan 8.210 nan 0.000 0.410 84 N N 0.889 119.605 118.700 0.028 0.000 2.069 84 N HA -0.171 4.569 4.740 0.001 0.000 0.191 84 N C 2.000 177.516 175.510 0.010 0.000 1.031 84 N CA 1.257 54.320 53.050 0.022 0.000 0.852 84 N CB -0.171 38.332 38.487 0.027 0.000 1.018 84 N HN 0.326 nan 8.380 nan 0.000 0.423 85 A N 0.895 123.722 122.820 0.010 0.000 1.902 85 A HA -0.119 4.201 4.320 0.001 0.000 0.217 85 A C 2.013 179.592 177.584 -0.007 0.000 1.181 85 A CA 1.078 53.115 52.037 -0.001 0.000 0.623 85 A CB -0.573 18.432 19.000 0.008 0.000 0.818 85 A HN 0.135 nan 8.150 nan 0.000 0.443 86 L N -0.488 120.735 121.223 0.001 0.000 2.083 86 L HA -0.118 4.222 4.340 0.001 0.000 0.209 86 L C 2.908 179.774 176.870 -0.007 0.000 1.083 86 L CA 1.874 56.713 54.840 -0.003 0.000 0.752 86 L CB -1.111 40.951 42.059 0.004 0.000 0.899 86 L HN 0.414 nan 8.230 nan 0.000 0.433 87 A N -1.730 121.088 122.820 -0.004 0.000 1.930 87 A HA -0.224 4.096 4.320 0.001 0.000 0.217 87 A C 2.259 179.832 177.584 -0.018 0.000 1.175 87 A CA 1.727 53.759 52.037 -0.007 0.000 0.627 87 A CB -0.480 18.520 19.000 0.000 0.000 0.815 87 A HN 0.369 nan 8.150 nan 0.000 0.443 88 M N -0.318 119.270 119.600 -0.021 0.000 2.296 88 M HA -0.106 4.375 4.480 0.001 0.000 0.265 88 M C 2.085 178.361 176.300 -0.040 0.000 1.064 88 M CA 1.723 57.004 55.300 -0.032 0.000 1.109 88 M CB -0.401 32.181 32.600 -0.032 0.000 1.396 88 M HN 0.621 nan 8.290 nan 0.000 0.430 89 Q N -0.497 119.281 119.800 -0.036 0.000 2.020 89 Q HA -0.221 4.120 4.340 0.001 0.000 0.198 89 Q C 1.799 177.776 176.000 -0.039 0.000 0.974 89 Q CA 1.871 57.649 55.803 -0.041 0.000 0.829 89 Q CB -0.423 28.294 28.738 -0.035 0.000 0.894 89 Q HN 0.573 nan 8.270 nan 0.000 0.433 90 D N -0.398 119.984 120.400 -0.030 0.000 2.218 90 D HA -0.127 4.513 4.640 0.001 0.000 0.204 90 D C 1.546 177.825 176.300 -0.035 0.000 0.976 90 D CA 1.156 55.140 54.000 -0.028 0.000 0.853 90 D CB 0.179 40.968 40.800 -0.019 0.000 0.939 90 D HN 0.378 nan 8.370 nan 0.000 0.481 91 A N 0.478 123.272 122.820 -0.042 0.000 1.930 91 A HA -0.001 4.319 4.320 0.001 0.000 0.215 91 A C 2.505 180.044 177.584 -0.075 0.000 1.176 91 A CA 0.446 52.449 52.037 -0.058 0.000 0.632 91 A CB -0.528 18.435 19.000 -0.061 0.000 0.819 91 A HN 0.288 nan 8.150 nan 0.000 0.445 92 L N -0.649 120.533 121.223 -0.068 0.000 2.109 92 L HA -0.116 4.225 4.340 0.001 0.000 0.207 92 L C 2.421 179.257 176.870 -0.056 0.000 1.086 92 L CA 1.139 55.936 54.840 -0.071 0.000 0.760 92 L CB -0.388 41.633 42.059 -0.063 0.000 0.910 92 L HN 0.453 nan 8.230 nan 0.000 0.437 93 E N 0.010 120.182 120.200 -0.047 0.000 2.274 93 E HA -0.182 4.168 4.350 0.001 0.000 0.194 93 E C 1.957 178.538 176.600 -0.031 0.000 0.996 93 E CA 0.552 56.930 56.400 -0.037 0.000 0.840 93 E CB 0.106 29.785 29.700 -0.034 0.000 0.772 93 E HN 0.386 nan 8.360 nan 0.000 0.491 94 K N 0.510 120.889 120.400 -0.036 0.000 2.209 94 K HA -0.052 4.268 4.320 0.001 0.000 0.204 94 K C 1.498 178.083 176.600 -0.025 0.000 1.048 94 K CA 0.716 56.986 56.287 -0.029 0.000 0.940 94 K CB 0.123 32.604 32.500 -0.032 0.000 0.729 94 K HN 0.118 nan 8.250 nan 0.000 0.451 95 L N -0.454 120.746 121.223 -0.038 0.000 2.685 95 L HA 0.196 4.537 4.340 0.001 0.000 0.233 95 L C 0.826 177.690 176.870 -0.009 0.000 1.173 95 L CA 0.091 54.916 54.840 -0.024 0.000 0.961 95 L CB 0.336 42.359 42.059 -0.061 0.000 1.217 95 L HN 0.362 nan 8.230 nan 0.000 0.478 96 G N 0.273 109.066 108.800 -0.013 0.000 2.157 96 G HA2 -0.245 3.716 3.960 0.001 0.000 0.248 96 G HA3 -0.245 3.716 3.960 0.001 0.000 0.248 96 G C 0.335 175.228 174.900 -0.012 0.000 0.979 96 G CA 0.030 45.125 45.100 -0.008 0.000 0.650 96 G HN 0.498 nan 8.290 nan 0.000 0.529 97 A N -0.093 122.714 122.820 -0.022 0.000 2.302 97 A HA 0.716 5.036 4.320 0.001 0.000 0.285 97 A C 0.444 178.008 177.584 -0.033 0.000 1.105 97 A CA -0.112 51.910 52.037 -0.026 0.000 0.816 97 A CB 0.595 19.575 19.000 -0.033 0.000 1.067 97 A HN 0.323 nan 8.150 nan 0.000 0.489 98 K N 0.970 121.349 120.400 -0.035 0.000 2.211 98 K HA 0.540 4.860 4.320 0.001 0.000 0.275 98 K C -1.142 175.417 176.600 -0.069 0.000 1.024 98 K CA -0.286 55.972 56.287 -0.049 0.000 0.887 98 K CB 1.505 33.978 32.500 -0.044 0.000 1.084 98 K HN 0.436 nan 8.250 nan 0.000 0.463 99 V N 3.468 123.332 119.914 -0.084 0.000 2.823 99 V HA 0.499 4.620 4.120 0.001 0.000 0.312 99 V C -0.456 175.555 176.094 -0.139 0.000 1.072 99 V CA -1.089 61.151 62.300 -0.100 0.000 0.937 99 V CB 1.997 33.773 31.823 -0.079 0.000 1.013 99 V HN 0.673 nan 8.190 nan 0.000 0.430 100 R N 2.276 122.680 120.500 -0.161 0.000 2.507 100 R HA 0.490 4.831 4.340 0.001 0.000 0.298 100 R C -1.224 175.025 176.300 -0.086 0.000 1.087 100 R CA -0.475 55.517 56.100 -0.180 0.000 0.917 100 R CB 1.663 31.727 30.300 -0.393 0.000 1.173 100 R HN 0.497 nan 8.270 nan 0.000 0.472 101 V N 4.872 124.760 119.914 -0.043 0.000 2.583 101 V HA 0.409 4.530 4.120 0.001 0.000 0.287 101 V C 0.583 176.729 176.094 0.087 0.000 1.051 101 V CA -0.008 62.292 62.300 0.000 0.000 1.010 101 V CB 1.021 32.847 31.823 0.005 0.000 0.988 101 V HN 0.580 nan 8.190 nan 0.000 0.478 102 M N 4.358 124.065 119.600 0.179 0.000 2.213 102 M HA 0.387 4.868 4.480 0.001 0.000 0.286 102 M C -0.462 176.036 176.300 0.330 0.000 1.008 102 M CA -0.095 55.398 55.300 0.321 0.000 0.937 102 M CB 2.094 35.033 32.600 0.565 0.000 1.600 102 M HN 0.603 nan 8.290 nan 0.000 0.450 103 S N 1.453 117.291 115.700 0.230 0.000 2.565 103 S HA 0.718 5.189 4.470 0.001 0.000 0.290 103 S C 0.818 175.514 174.600 0.159 0.000 1.150 103 S CA -0.182 58.114 58.200 0.160 0.000 1.058 103 S CB 1.717 64.975 63.200 0.096 0.000 1.032 103 S HN 0.778 nan 8.310 nan 0.000 0.510 104 A N 3.500 126.363 122.820 0.073 0.000 2.208 104 A HA 0.315 4.636 4.320 0.001 0.000 0.209 104 A C 0.850 178.459 177.584 0.041 0.000 1.161 104 A CA 0.281 52.336 52.037 0.031 0.000 0.782 104 A CB -0.787 18.169 19.000 -0.074 0.000 0.816 104 A HN 0.934 nan 8.150 nan 0.000 0.477 105 I N -4.284 116.308 120.570 0.038 0.000 2.646 105 I HA 0.469 4.639 4.170 0.001 0.000 0.299 105 I C -0.681 175.450 176.117 0.023 0.000 1.036 105 I CA -1.098 60.213 61.300 0.018 0.000 1.074 105 I CB 1.764 39.753 38.000 -0.017 0.000 1.258 105 I HN -0.233 nan 8.210 nan 0.000 0.430 106 K N 5.533 125.942 120.400 0.014 0.000 2.378 106 K HA 0.416 4.736 4.320 0.001 0.000 0.288 106 K C -0.567 176.036 176.600 0.006 0.000 1.057 106 K CA 0.250 56.548 56.287 0.018 0.000 0.971 106 K CB 0.604 33.111 32.500 0.012 0.000 0.975 106 K HN 0.607 nan 8.250 nan 0.000 0.475 107 I N 2.785 123.365 120.570 0.016 0.000 2.831 107 I HA 0.034 4.205 4.170 0.001 0.000 0.326 107 I C 0.051 176.177 176.117 0.016 0.000 1.449 107 I CA -0.316 60.989 61.300 0.009 0.000 0.809 107 I CB 0.488 38.493 38.000 0.008 0.000 2.112 107 I HN 0.495 nan 8.210 nan 0.000 0.584 108 N N 1.209 119.919 118.700 0.016 0.000 2.364 108 N HA -0.171 4.569 4.740 0.001 0.000 0.183 108 N C 1.351 176.870 175.510 0.015 0.000 1.022 108 N CA 1.115 54.177 53.050 0.019 0.000 0.883 108 N CB 0.035 38.534 38.487 0.019 0.000 0.965 108 N HN 0.365 nan 8.380 nan 0.000 0.438 109 D N 0.118 120.523 120.400 0.009 0.000 2.127 109 D HA -0.143 4.498 4.640 0.001 0.000 0.190 109 D C 1.804 178.110 176.300 0.009 0.000 1.000 109 D CA 1.175 55.179 54.000 0.007 0.000 0.839 109 D CB -0.377 40.425 40.800 0.004 0.000 0.955 109 D HN 0.100 nan 8.370 nan 0.000 0.446 110 V N 0.018 119.939 119.914 0.011 0.000 2.725 110 V HA -0.009 4.112 4.120 0.001 0.000 0.247 110 V C 1.093 177.196 176.094 0.015 0.000 1.058 110 V CA 0.935 63.241 62.300 0.011 0.000 1.080 110 V CB 0.040 31.869 31.823 0.010 0.000 0.713 110 V HN 0.490 nan 8.190 nan 0.000 0.465 111 C N -0.938 118.377 119.300 0.024 0.000 3.275 111 C HA 0.552 5.013 4.460 0.001 0.000 0.345 111 C C -0.497 174.523 174.990 0.049 0.000 1.257 111 C CA -1.334 57.703 59.018 0.033 0.000 1.203 111 C CB 0.964 28.728 27.740 0.040 0.000 1.492 111 C HN 0.605 nan 8.230 nan 0.000 0.484 112 E N 1.565 121.803 120.200 0.064 0.000 2.366 112 E HA 0.362 4.712 4.350 0.001 0.000 0.266 112 E C -0.346 176.320 176.600 0.110 0.000 1.051 112 E CA -0.207 56.241 56.400 0.080 0.000 0.884 112 E CB 0.655 30.412 29.700 0.095 0.000 1.006 112 E HN 0.644 nan 8.360 nan 0.000 0.417 113 D N 1.541 121.995 120.400 0.089 0.000 2.419 113 D HA -0.032 4.609 4.640 0.001 0.000 0.236 113 D C -0.948 175.438 176.300 0.143 0.000 1.165 113 D CA 0.134 54.195 54.000 0.101 0.000 0.882 113 D CB 0.366 41.197 40.800 0.051 0.000 1.201 113 D HN 0.374 nan 8.370 nan 0.000 0.443 114 F N 3.089 123.072 119.950 0.055 0.000 2.420 114 F HA 0.403 4.929 4.527 -0.001 0.000 0.352 114 F C -0.392 175.414 175.800 0.009 0.000 1.108 114 F CA -0.373 57.660 58.000 0.055 0.000 1.162 114 F CB 0.258 39.271 39.000 0.021 0.000 1.118 114 F HN 0.153 nan 8.300 nan 0.000 0.510 115 I N 7.900 127.828 120.570 -1.070 0.000 2.534 115 I HA 0.252 4.423 4.170 0.001 0.000 0.286 115 I C 0.816 176.354 176.117 -0.965 0.000 1.094 115 I CA -0.695 60.127 61.300 -0.798 0.000 1.055 115 I CB 1.890 39.675 38.000 -0.358 0.000 1.225 115 I HN 0.680 nan 8.210 nan 0.000 0.435 116 R N 5.230 125.259 120.500 -0.785 0.000 2.112 116 R HA -0.182 4.159 4.340 0.001 0.000 0.242 116 R C 1.765 177.900 176.300 -0.275 0.000 1.137 116 R CA 2.122 57.958 56.100 -0.440 0.000 0.944 116 R CB 0.056 30.290 30.300 -0.110 0.000 0.857 116 R HN 0.583 nan 8.270 nan 0.000 0.435 117 R N -0.312 120.051 120.500 -0.228 0.000 2.073 117 R HA -0.061 4.279 4.340 0.001 0.000 0.234 117 R C 2.631 178.806 176.300 -0.210 0.000 1.134 117 R CA 1.372 57.374 56.100 -0.164 0.000 0.952 117 R CB -0.366 29.856 30.300 -0.130 0.000 0.850 117 R HN 0.214 nan 8.270 nan 0.000 0.433 118 R N 0.461 120.790 120.500 -0.285 0.000 2.096 118 R HA -0.145 4.196 4.340 0.001 0.000 0.240 118 R C 2.264 178.262 176.300 -0.502 0.000 1.139 118 R CA 1.731 57.586 56.100 -0.409 0.000 0.952 118 R CB -0.504 29.577 30.300 -0.365 0.000 0.854 118 R HN 0.262 nan 8.270 nan 0.000 0.436 119 A N 0.992 123.644 122.820 -0.279 0.000 1.908 119 A HA -0.169 4.151 4.320 0.001 0.000 0.218 119 A C 2.242 179.868 177.584 0.069 0.000 1.181 119 A CA 1.375 53.427 52.037 0.024 0.000 0.627 119 A CB -0.514 18.646 19.000 0.267 0.000 0.818 119 A HN 0.247 nan 8.150 nan 0.000 0.445 120 I N -1.301 119.274 120.570 0.008 0.000 2.127 120 I HA -0.278 3.892 4.170 0.001 0.000 0.241 120 I C 2.657 178.782 176.117 0.012 0.000 1.075 120 I CA 1.699 63.019 61.300 0.033 0.000 1.334 120 I CB -0.328 37.674 38.000 0.004 0.000 1.040 120 I HN 0.242 nan 8.210 nan 0.000 0.405 121 R N 0.828 121.290 120.500 -0.063 0.000 2.136 121 R HA -0.252 4.088 4.340 0.001 0.000 0.242 121 R C 2.239 178.557 176.300 0.031 0.000 1.131 121 R CA 2.106 58.172 56.100 -0.057 0.000 0.937 121 R CB -1.197 29.015 30.300 -0.148 0.000 0.863 121 R HN 0.495 nan 8.270 nan 0.000 0.435 122 H N -0.969 118.114 119.070 0.021 0.000 2.321 122 H HA -0.168 4.388 4.556 -0.000 0.000 0.295 122 H C 1.781 177.123 175.328 0.024 0.000 1.102 122 H CA 1.129 57.190 56.048 0.021 0.000 1.266 122 H CB -0.012 29.768 29.762 0.029 0.000 1.363 122 H HN 0.058 nan 8.280 nan 0.000 0.492 123 L N 1.126 122.450 121.223 0.168 0.000 2.017 123 L HA -0.182 4.159 4.340 0.001 0.000 0.208 123 L C 2.046 178.962 176.870 0.076 0.000 1.073 123 L CA 1.725 56.630 54.840 0.109 0.000 0.745 123 L CB -1.088 41.037 42.059 0.110 0.000 0.894 123 L HN 0.555 nan 8.230 nan 0.000 0.432 124 E N -0.674 119.566 120.200 0.066 0.000 2.438 124 E HA -0.124 4.226 4.350 0.001 0.000 0.192 124 E C 0.937 177.563 176.600 0.044 0.000 1.110 124 E CA 0.277 56.705 56.400 0.046 0.000 0.893 124 E CB -0.086 29.634 29.700 0.034 0.000 0.990 124 E HN 0.392 nan 8.360 nan 0.000 0.490 125 K N -0.191 120.243 120.400 0.057 0.000 2.402 125 K HA 0.179 4.499 4.320 0.001 0.000 0.204 125 K C 0.779 177.402 176.600 0.037 0.000 1.056 125 K CA 0.312 56.629 56.287 0.050 0.000 1.069 125 K CB 1.231 33.772 32.500 0.070 0.000 0.888 125 K HN 0.263 nan 8.250 nan 0.000 0.546 126 G N 2.107 110.928 108.800 0.036 0.000 2.157 126 G HA2 -0.295 3.666 3.960 0.001 0.000 0.248 126 G HA3 -0.295 3.666 3.960 0.001 0.000 0.248 126 G C -0.207 174.700 174.900 0.012 0.000 0.979 126 G CA -0.079 45.034 45.100 0.022 0.000 0.650 126 G HN 0.227 nan 8.290 nan 0.000 0.529 127 R N -0.262 120.248 120.500 0.015 0.000 2.500 127 R HA 0.640 4.980 4.340 0.001 0.000 0.277 127 R C 0.504 176.791 176.300 -0.021 0.000 1.026 127 R CA -0.804 55.286 56.100 -0.016 0.000 1.058 127 R CB 0.953 31.225 30.300 -0.047 0.000 1.078 127 R HN 0.140 nan 8.270 nan 0.000 0.509 128 I N 1.964 122.503 120.570 -0.052 0.000 2.325 128 I HA 0.231 4.402 4.170 0.001 0.000 0.291 128 I C 0.358 176.404 176.117 -0.119 0.000 1.019 128 I CA -0.351 60.907 61.300 -0.071 0.000 1.302 128 I CB 0.903 38.860 38.000 -0.072 0.000 1.401 128 I HN 0.669 nan 8.210 nan 0.000 0.485 129 A N 8.333 131.053 122.820 -0.167 0.000 2.290 129 A HA 0.790 5.111 4.320 0.001 0.000 0.310 129 A C -0.268 176.987 177.584 -0.548 0.000 1.202 129 A CA -0.473 51.374 52.037 -0.316 0.000 0.837 129 A CB 0.666 19.477 19.000 -0.315 0.000 1.139 129 A HN 0.669 nan 8.150 nan 0.000 0.509 130 I N 2.459 122.729 120.570 -0.499 0.000 2.447 130 I HA 0.379 4.549 4.170 0.001 0.000 0.287 130 I C -1.383 174.541 176.117 -0.323 0.000 1.023 130 I CA -0.262 60.801 61.300 -0.395 0.000 1.083 130 I CB 1.528 39.429 38.000 -0.165 0.000 1.245 130 I HN 0.467 nan 8.210 nan 0.000 0.434 131 F N 4.408 124.374 119.950 0.026 0.000 2.450 131 F HA 0.803 5.330 4.527 0.000 0.000 0.332 131 F C 0.482 176.273 175.800 -0.015 0.000 1.093 131 F CA -0.798 57.201 58.000 -0.001 0.000 1.003 131 F CB 1.832 40.786 39.000 -0.078 0.000 1.151 131 F HN 0.434 nan 8.300 nan 0.000 0.474 132 A N 1.391 124.322 122.820 0.185 0.000 2.515 132 A HA 0.801 5.122 4.320 0.001 0.000 0.296 132 A C 0.069 177.687 177.584 0.058 0.000 1.094 132 A CA -0.412 51.682 52.037 0.094 0.000 0.718 132 A CB 1.242 20.285 19.000 0.071 0.000 1.307 132 A HN 1.923 nan 8.150 nan 0.000 0.408 133 A N -0.173 122.668 122.820 0.035 0.000 3.061 133 A HA 0.323 4.644 4.320 0.001 0.000 0.244 133 A C 2.071 179.655 177.584 0.000 0.000 1.357 133 A CA 1.571 53.619 52.037 0.019 0.000 0.889 133 A CB -2.099 16.912 19.000 0.019 0.000 1.092 133 A HN 3.255 nan 8.150 nan 0.000 0.694 134 G N -1.062 107.734 108.800 -0.006 0.000 2.611 134 G HA2 -0.168 3.793 3.960 0.001 0.000 0.301 134 G HA3 -0.168 3.793 3.960 0.001 0.000 0.301 134 G C 1.524 176.360 174.900 -0.108 0.000 1.233 134 G CA 2.153 47.235 45.100 -0.030 0.000 0.993 134 G HN 2.337 nan 8.290 nan 0.000 0.553 135 T N -1.341 113.144 114.554 -0.116 0.000 3.129 135 T HA 0.445 4.795 4.350 0.001 0.000 0.251 135 T C 2.387 177.006 174.700 -0.135 0.000 1.117 135 T CA 1.545 63.522 62.100 -0.205 0.000 1.034 135 T CB -0.030 68.620 68.868 -0.363 0.000 0.968 135 T HN 2.768 nan 8.240 nan 0.000 0.526 136 G N 1.293 110.061 108.800 -0.053 0.000 2.212 136 G HA2 -0.247 3.714 3.960 0.001 0.000 0.266 136 G HA3 -0.247 3.714 3.960 0.001 0.000 0.266 136 G C -0.012 174.924 174.900 0.060 0.000 0.978 136 G CA 0.014 45.115 45.100 0.002 0.000 0.632 136 G HN 0.629 nan 8.290 nan 0.000 0.537 137 N N 1.374 120.121 118.700 0.078 0.000 2.417 137 N HA 0.541 5.282 4.740 0.001 0.000 0.300 137 N C -2.438 173.243 175.510 0.285 0.000 1.102 137 N CA -1.136 52.044 53.050 0.216 0.000 0.886 137 N CB 2.353 41.012 38.487 0.286 0.000 1.203 137 N HN 0.150 nan 8.380 nan 0.000 0.496 138 P HA 0.244 nan 4.420 nan 0.000 0.275 138 P C -0.272 177.100 177.300 0.119 0.000 1.266 138 P CA -0.110 62.979 63.100 -0.019 0.000 0.793 138 P CB 0.557 32.106 31.700 -0.252 0.000 1.074 139 F N -4.456 115.456 119.950 -0.063 0.000 3.006 139 F HA -0.213 4.313 4.527 -0.001 0.000 0.289 139 F C -0.049 175.503 175.800 -0.414 0.000 0.772 139 F CA 0.841 58.706 58.000 -0.224 0.000 1.162 139 F CB -2.633 36.181 39.000 -0.309 0.000 1.382 139 F HN 0.080 nan 8.300 nan 0.000 0.406 140 F N -0.032 119.976 119.950 0.096 0.000 2.529 140 F HA 0.537 5.064 4.527 0.000 0.000 0.320 140 F C 0.764 176.586 175.800 0.038 0.000 1.118 140 F CA -0.805 57.238 58.000 0.072 0.000 0.915 140 F CB 1.498 40.531 39.000 0.055 0.000 1.161 140 F HN -0.070 nan 8.300 nan 0.000 0.445 141 T N -1.796 112.901 114.554 0.239 0.000 2.788 141 T HA 0.165 4.516 4.350 0.001 0.000 0.280 141 T C 1.162 175.940 174.700 0.130 0.000 0.984 141 T CA -0.395 61.791 62.100 0.144 0.000 0.972 141 T CB 1.088 70.028 68.868 0.120 0.000 1.039 141 T HN 0.578 nan 8.240 nan 0.000 0.530 142 T N 0.817 115.427 114.554 0.093 0.000 2.759 142 T HA -0.116 4.234 4.350 0.001 0.000 0.269 142 T C 1.493 176.236 174.700 0.073 0.000 1.042 142 T CA 1.614 63.758 62.100 0.074 0.000 1.140 142 T CB -0.577 68.330 68.868 0.065 0.000 0.864 142 T HN 0.645 nan 8.240 nan 0.000 0.455 143 D N 0.903 121.355 120.400 0.087 0.000 2.097 143 D HA -0.041 4.599 4.640 0.001 0.000 0.195 143 D C 2.470 178.822 176.300 0.087 0.000 0.989 143 D CA 0.966 55.021 54.000 0.092 0.000 0.827 143 D CB -0.465 40.402 40.800 0.112 0.000 0.966 143 D HN 0.253 nan 8.370 nan 0.000 0.456 144 S N 0.166 115.933 115.700 0.111 0.000 2.374 144 S HA -0.138 4.332 4.470 0.001 0.000 0.227 144 S C 2.094 176.688 174.600 -0.009 0.000 1.037 144 S CA 1.379 59.631 58.200 0.087 0.000 1.024 144 S CB -0.634 62.679 63.200 0.189 0.000 0.861 144 S HN 0.435 nan 8.310 nan 0.000 0.456 145 G N 0.819 109.612 108.800 -0.012 0.000 2.422 145 G HA2 0.019 3.980 3.960 0.001 0.000 0.218 145 G HA3 0.019 3.980 3.960 0.001 0.000 0.218 145 G C 1.477 176.327 174.900 -0.084 0.000 1.140 145 G CA 0.858 45.907 45.100 -0.086 0.000 0.775 145 G HN 0.579 nan 8.290 nan 0.000 0.545 146 A N 1.077 123.892 122.820 -0.008 0.000 1.897 146 A HA 0.428 4.748 4.320 0.001 0.000 0.215 146 A C 2.788 180.373 177.584 0.002 0.000 1.181 146 A CA 1.854 53.904 52.037 0.022 0.000 0.620 146 A CB -0.693 18.345 19.000 0.064 0.000 0.821 146 A HN 0.660 nan 8.150 nan 0.000 0.443 147 A N -0.193 122.631 122.820 0.006 0.000 1.902 147 A HA -0.070 4.250 4.320 0.001 0.000 0.217 147 A C 2.190 179.744 177.584 -0.050 0.000 1.181 147 A CA 1.465 53.501 52.037 -0.001 0.000 0.623 147 A CB -0.619 18.392 19.000 0.018 0.000 0.818 147 A HN 0.507 nan 8.150 nan 0.000 0.443 148 L N -0.991 120.174 121.223 -0.097 0.000 1.989 148 L HA -0.194 4.146 4.340 0.001 0.000 0.211 148 L C 2.747 179.504 176.870 -0.187 0.000 1.071 148 L CA 1.576 56.325 54.840 -0.150 0.000 0.749 148 L CB -0.368 41.561 42.059 -0.216 0.000 0.890 148 L HN 0.327 nan 8.230 nan 0.000 0.431 149 R N -0.202 120.137 120.500 -0.268 0.000 2.120 149 R HA -0.094 4.247 4.340 0.001 0.000 0.234 149 R C 2.107 178.333 176.300 -0.123 0.000 1.123 149 R CA 1.255 57.121 56.100 -0.389 0.000 0.975 149 R CB -0.810 29.094 30.300 -0.661 0.000 0.866 149 R HN 0.463 nan 8.270 nan 0.000 0.446 150 A N 1.222 124.021 122.820 -0.035 0.000 1.873 150 A HA -0.092 4.229 4.320 0.001 0.000 0.215 150 A C 2.286 179.880 177.584 0.017 0.000 1.186 150 A CA 1.054 53.110 52.037 0.031 0.000 0.616 150 A CB -0.417 18.604 19.000 0.036 0.000 0.823 150 A HN 0.164 nan 8.150 nan 0.000 0.442 151 I N -0.568 119.993 120.570 -0.015 0.000 2.113 151 I HA -0.270 3.900 4.170 0.001 0.000 0.238 151 I C 2.481 178.597 176.117 -0.001 0.000 1.070 151 I CA 1.745 63.037 61.300 -0.013 0.000 1.332 151 I CB -0.810 37.169 38.000 -0.035 0.000 1.044 151 I HN 0.398 nan 8.210 nan 0.000 0.402 152 E N 1.128 121.320 120.200 -0.013 0.000 2.108 152 E HA -0.263 4.088 4.350 0.001 0.000 0.203 152 E C 2.022 178.656 176.600 0.057 0.000 1.022 152 E CA 2.087 58.501 56.400 0.023 0.000 0.823 152 E CB -0.333 29.392 29.700 0.042 0.000 0.744 152 E HN 0.696 nan 8.360 nan 0.000 0.456 153 I N -3.389 117.227 120.570 0.076 0.000 3.684 153 I HA 0.281 4.451 4.170 0.001 0.000 0.304 153 I C 1.098 177.266 176.117 0.084 0.000 1.278 153 I CA 0.412 61.780 61.300 0.113 0.000 1.272 153 I CB -0.040 38.080 38.000 0.200 0.000 1.029 153 I HN 0.093 nan 8.210 nan 0.000 0.458 154 G N 2.064 110.899 108.800 0.059 0.000 2.295 154 G HA2 -0.211 3.749 3.960 0.001 0.000 0.287 154 G HA3 -0.211 3.749 3.960 0.001 0.000 0.287 154 G C 0.387 175.325 174.900 0.063 0.000 1.055 154 G CA 0.151 45.281 45.100 0.050 0.000 0.922 154 G HN 0.958 nan 8.290 nan 0.000 0.503 155 A N -0.460 122.403 122.820 0.071 0.000 2.466 155 A HA 0.512 4.832 4.320 0.001 0.000 0.238 155 A C 1.274 178.903 177.584 0.075 0.000 1.074 155 A CA 0.627 52.711 52.037 0.077 0.000 0.774 155 A CB 0.383 19.429 19.000 0.077 0.000 1.015 155 A HN 0.315 nan 8.150 nan 0.000 0.498 156 D N -0.607 119.855 120.400 0.102 0.000 2.323 156 D HA 0.156 4.797 4.640 0.001 0.000 0.209 156 D C -0.211 176.152 176.300 0.105 0.000 0.973 156 D CA 0.899 54.997 54.000 0.164 0.000 0.874 156 D CB 0.186 41.162 40.800 0.293 0.000 0.930 156 D HN 0.271 nan 8.370 nan 0.000 0.521 157 L N 0.656 121.869 121.223 -0.016 0.000 2.611 157 L HA 0.315 4.656 4.340 0.001 0.000 0.260 157 L C -2.195 174.621 176.870 -0.090 0.000 0.924 157 L CA -0.953 53.782 54.840 -0.176 0.000 0.901 157 L CB 2.137 43.852 42.059 -0.574 0.000 1.369 157 L HN -0.247 nan 8.230 nan 0.000 0.415 158 L N 5.595 126.787 121.223 -0.052 0.000 2.276 158 L HA 0.622 4.963 4.340 0.001 0.000 0.286 158 L C -1.502 175.382 176.870 0.023 0.000 1.024 158 L CA -0.182 54.663 54.840 0.010 0.000 0.826 158 L CB 1.024 43.110 42.059 0.045 0.000 1.211 158 L HN 0.613 nan 8.230 nan 0.000 0.422 159 L N 5.564 126.821 121.223 0.056 0.000 2.264 159 L HA 0.482 4.822 4.340 0.001 0.000 0.289 159 L C 0.102 177.134 176.870 0.270 0.000 1.044 159 L CA -0.284 54.658 54.840 0.170 0.000 0.807 159 L CB 0.953 43.097 42.059 0.142 0.000 1.192 159 L HN 0.593 nan 8.230 nan 0.000 0.425 160 K N 3.773 124.340 120.400 0.280 0.000 2.389 160 K HA 0.612 4.933 4.320 0.001 0.000 0.261 160 K C -0.665 175.916 176.600 -0.032 0.000 1.014 160 K CA -0.545 55.823 56.287 0.134 0.000 0.920 160 K CB 1.395 33.956 32.500 0.102 0.000 1.149 160 K HN 0.652 nan 8.250 nan 0.000 0.444 161 A N 3.481 126.154 122.820 -0.246 0.000 2.354 161 A HA 0.365 4.686 4.320 0.001 0.000 0.281 161 A C 0.110 177.491 177.584 -0.339 0.000 1.174 161 A CA -0.179 51.453 52.037 -0.674 0.000 0.828 161 A CB 0.233 18.865 19.000 -0.614 0.000 1.099 161 A HN 0.862 nan 8.150 nan 0.000 0.516 162 T N 0.015 114.380 114.554 -0.315 0.000 2.693 162 T HA 0.485 4.836 4.350 0.001 0.000 0.278 162 T C 0.864 175.488 174.700 -0.128 0.000 0.994 162 T CA -0.599 61.410 62.100 -0.151 0.000 1.033 162 T CB 0.962 69.784 68.868 -0.077 0.000 1.342 162 T HN 0.467 nan 8.240 nan 0.000 0.538 163 K N 0.187 120.545 120.400 -0.070 0.000 1.967 163 K HA 0.112 4.433 4.320 0.001 0.000 0.212 163 K C 0.976 177.561 176.600 -0.024 0.000 1.044 163 K CA 1.303 57.561 56.287 -0.049 0.000 0.942 163 K CB -0.747 31.730 32.500 -0.037 0.000 0.726 163 K HN 0.595 nan 8.250 nan 0.000 0.440 164 V N 2.061 121.976 119.914 0.001 0.000 2.450 164 V HA 0.023 4.144 4.120 0.001 0.000 0.281 164 V C -0.287 175.882 176.094 0.125 0.000 1.019 164 V CA -0.507 61.828 62.300 0.058 0.000 1.062 164 V CB 0.409 32.273 31.823 0.068 0.000 0.979 164 V HN 0.162 nan 8.190 nan 0.000 0.477 165 D N 4.960 125.463 120.400 0.171 0.000 2.441 165 D HA 0.474 5.115 4.640 0.001 0.000 0.243 165 D C 0.800 177.202 176.300 0.169 0.000 1.257 165 D CA 1.929 56.029 54.000 0.165 0.000 1.027 165 D CB -0.394 40.502 40.800 0.159 0.000 1.084 165 D HN 1.406 nan 8.370 nan 0.000 0.514 166 G N 1.075 109.947 108.800 0.120 0.000 2.512 166 G HA2 -0.117 3.844 3.960 0.001 0.000 0.210 166 G HA3 -0.117 3.844 3.960 0.001 0.000 0.210 166 G C -1.014 173.901 174.900 0.024 0.000 1.295 166 G CA -0.342 44.770 45.100 0.021 0.000 0.934 166 G HN 0.621 nan 8.290 nan 0.000 0.554 167 V N 0.549 120.405 119.914 -0.097 0.000 2.604 167 V HA 0.741 4.862 4.120 0.001 0.000 0.305 167 V C -0.877 175.086 176.094 -0.218 0.000 1.043 167 V CA -0.708 61.606 62.300 0.023 0.000 0.888 167 V CB 1.647 33.547 31.823 0.128 0.000 0.995 167 V HN 0.747 nan 8.190 nan 0.000 0.429 168 Y N 1.625 121.870 120.300 -0.092 0.000 2.485 168 Y HA 0.402 4.952 4.550 0.001 0.000 0.345 168 Y C 1.116 176.898 175.900 -0.196 0.000 0.998 168 Y CA -1.340 56.590 58.100 -0.283 0.000 1.059 168 Y CB 1.197 39.557 38.460 -0.166 0.000 1.234 168 Y HN 0.780 nan 8.280 nan 0.000 0.461 169 D N 0.811 121.086 120.400 -0.208 0.000 2.120 169 D HA -0.163 4.477 4.640 0.001 0.000 0.191 169 D C -0.335 176.014 176.300 0.081 0.000 0.994 169 D CA 1.556 55.600 54.000 0.074 0.000 0.838 169 D CB -0.284 40.562 40.800 0.078 0.000 0.976 169 D HN 0.443 nan 8.370 nan 0.000 0.447 170 K N 0.262 120.689 120.400 0.044 0.000 2.118 170 K HA 0.202 4.523 4.320 0.001 0.000 0.264 170 K C -0.353 176.302 176.600 0.092 0.000 1.000 170 K CA -0.820 55.510 56.287 0.071 0.000 0.929 170 K CB 0.796 33.291 32.500 -0.008 0.000 1.021 170 K HN -0.015 nan 8.250 nan 0.000 0.463 171 D N 2.186 122.652 120.400 0.111 0.000 2.434 171 D HA 0.009 4.650 4.640 0.001 0.000 0.252 171 D C -1.749 174.512 176.300 -0.064 0.000 1.185 171 D CA -1.844 52.163 54.000 0.013 0.000 0.886 171 D CB 0.981 41.781 40.800 0.001 0.000 1.148 171 D HN 0.169 nan 8.370 nan 0.000 0.483 172 P HA -0.094 nan 4.420 nan 0.000 0.226 172 P C 0.401 177.571 177.300 -0.216 0.000 1.153 172 P CA 1.169 64.048 63.100 -0.368 0.000 0.777 172 P CB 0.064 31.290 31.700 -0.790 0.000 0.794 173 K N -0.905 119.398 120.400 -0.163 0.000 2.374 173 K HA 0.152 4.472 4.320 0.001 0.000 0.196 173 K C 1.771 178.293 176.600 -0.131 0.000 1.023 173 K CA 0.128 56.339 56.287 -0.127 0.000 1.103 173 K CB 0.229 32.666 32.500 -0.105 0.000 0.848 173 K HN 0.044 nan 8.250 nan 0.000 0.528 174 K N 0.510 120.815 120.400 -0.158 0.000 2.262 174 K HA 0.064 4.384 4.320 0.001 0.000 0.200 174 K C -0.049 176.296 176.600 -0.425 0.000 1.058 174 K CA 0.261 56.376 56.287 -0.286 0.000 0.974 174 K CB 0.548 32.867 32.500 -0.302 0.000 0.910 174 K HN 0.141 nan 8.250 nan 0.000 0.484 175 H N -0.080 118.952 119.070 -0.064 0.000 2.495 175 H HA 0.100 4.657 4.556 0.001 0.000 0.348 175 H C 0.545 175.835 175.328 -0.063 0.000 1.113 175 H CA -0.058 55.959 56.048 -0.052 0.000 1.195 175 H CB 2.324 32.062 29.762 -0.039 0.000 1.521 175 H HN 0.169 nan 8.280 nan 0.000 0.509 176 S N 0.570 116.313 115.700 0.073 0.000 2.489 176 S HA -0.137 4.334 4.470 0.001 0.000 0.228 176 S C 0.839 175.461 174.600 0.036 0.000 0.995 176 S CA 0.664 58.880 58.200 0.026 0.000 0.934 176 S CB -0.042 63.168 63.200 0.016 0.000 0.771 176 S HN 0.693 nan 8.310 nan 0.000 0.522 177 D N 1.780 122.217 120.400 0.062 0.000 2.395 177 D HA 0.303 4.944 4.640 0.001 0.000 0.226 177 D C 0.399 176.707 176.300 0.013 0.000 1.146 177 D CA -0.156 53.859 54.000 0.025 0.000 0.830 177 D CB -0.203 40.598 40.800 0.001 0.000 0.958 177 D HN 0.436 nan 8.370 nan 0.000 0.501 178 A N 0.594 123.436 122.820 0.036 0.000 2.524 178 A HA 0.355 4.676 4.320 0.001 0.000 0.250 178 A C 0.246 177.904 177.584 0.124 0.000 1.078 178 A CA -0.290 51.775 52.037 0.047 0.000 0.761 178 A CB 0.406 19.373 19.000 -0.054 0.000 1.012 178 A HN 0.158 nan 8.150 nan 0.000 0.500 179 V N 3.989 123.944 119.914 0.068 0.000 2.427 179 V HA 0.412 4.532 4.120 0.001 0.000 0.286 179 V C 0.645 176.604 176.094 -0.224 0.000 1.034 179 V CA -0.718 61.565 62.300 -0.030 0.000 0.893 179 V CB 1.360 33.116 31.823 -0.111 0.000 0.982 179 V HN 0.940 nan 8.190 nan 0.000 0.452 180 R N 3.319 123.627 120.500 -0.320 0.000 2.221 180 R HA 0.382 4.723 4.340 0.001 0.000 0.327 180 R C -1.064 174.963 176.300 -0.455 0.000 1.033 180 R CA -0.431 55.203 56.100 -0.777 0.000 0.887 180 R CB 0.508 30.388 30.300 -0.700 0.000 1.057 180 R HN 0.718 nan 8.270 nan 0.000 0.455 181 Y N 2.550 122.700 120.300 -0.251 0.000 2.397 181 Y HA -0.044 4.506 4.550 0.001 0.000 0.335 181 Y C 1.342 177.171 175.900 -0.118 0.000 1.213 181 Y CA -0.460 57.561 58.100 -0.131 0.000 1.391 181 Y CB 0.825 39.228 38.460 -0.094 0.000 1.293 181 Y HN 0.616 nan 8.280 nan 0.000 0.557 182 D N 0.223 120.687 120.400 0.106 0.000 2.183 182 D HA -0.036 4.605 4.640 0.001 0.000 0.205 182 D C 0.315 176.642 176.300 0.045 0.000 0.962 182 D CA 1.150 55.179 54.000 0.047 0.000 0.849 182 D CB 0.267 41.090 40.800 0.038 0.000 0.978 182 D HN 0.506 nan 8.370 nan 0.000 0.488 183 S N -0.970 114.759 115.700 0.048 0.000 2.643 183 S HA 0.664 5.135 4.470 0.001 0.000 0.270 183 S C -1.265 173.307 174.600 -0.046 0.000 1.166 183 S CA -0.900 57.304 58.200 0.008 0.000 0.815 183 S CB 2.619 65.823 63.200 0.007 0.000 1.139 183 S HN -0.003 nan 8.310 nan 0.000 0.472 184 L N 0.787 121.970 121.223 -0.067 0.000 2.789 184 L HA 0.665 5.005 4.340 0.001 0.000 0.258 184 L C -0.459 176.361 176.870 -0.084 0.000 0.966 184 L CA 0.157 54.926 54.840 -0.119 0.000 0.916 184 L CB 2.080 44.055 42.059 -0.140 0.000 1.475 184 L HN 1.239 nan 8.230 nan 0.000 0.418 185 T N -1.505 113.014 114.554 -0.059 0.000 2.943 185 T HA 0.427 4.778 4.350 0.001 0.000 0.284 185 T C 1.078 175.799 174.700 0.035 0.000 1.015 185 T CA -0.159 61.942 62.100 0.002 0.000 1.042 185 T CB 0.697 69.593 68.868 0.047 0.000 1.055 185 T HN 0.414 nan 8.240 nan 0.000 0.500 186 Y N 0.841 121.178 120.300 0.063 0.000 2.139 186 Y HA -0.189 4.362 4.550 0.001 0.000 0.282 186 Y C 2.336 178.339 175.900 0.171 0.000 1.179 186 Y CA 2.108 60.285 58.100 0.129 0.000 1.161 186 Y CB -0.493 37.936 38.460 -0.052 0.000 0.970 186 Y HN 0.669 nan 8.280 nan 0.000 0.511 187 D N -0.103 120.434 120.400 0.228 0.000 2.078 187 D HA -0.166 4.474 4.640 0.001 0.000 0.193 187 D C 1.980 178.336 176.300 0.093 0.000 0.990 187 D CA 1.493 55.580 54.000 0.145 0.000 0.827 187 D CB -0.544 40.311 40.800 0.092 0.000 0.975 187 D HN 0.407 nan 8.370 nan 0.000 0.451 188 E N 0.094 120.321 120.200 0.045 0.000 2.147 188 E HA -0.168 4.182 4.350 0.001 0.000 0.199 188 E C 2.174 178.765 176.600 -0.015 0.000 1.005 188 E CA 0.884 57.274 56.400 -0.017 0.000 0.810 188 E CB 0.091 29.740 29.700 -0.085 0.000 0.736 188 E HN 0.084 nan 8.360 nan 0.000 0.460 189 V N 1.069 120.999 119.914 0.028 0.000 2.283 189 V HA -0.248 3.872 4.120 0.001 0.000 0.243 189 V C 2.230 178.321 176.094 -0.005 0.000 1.039 189 V CA 1.169 63.472 62.300 0.004 0.000 1.016 189 V CB -0.382 31.457 31.823 0.027 0.000 0.650 189 V HN 0.282 nan 8.190 nan 0.000 0.449 190 I N -0.219 120.402 120.570 0.085 0.000 2.087 190 I HA -0.378 3.793 4.170 0.001 0.000 0.240 190 I C 2.500 178.639 176.117 0.037 0.000 1.054 190 I CA 2.518 63.864 61.300 0.075 0.000 1.311 190 I CB -0.874 37.225 38.000 0.166 0.000 1.024 190 I HN 0.379 nan 8.210 nan 0.000 0.402 191 M N 0.298 119.925 119.600 0.044 0.000 2.080 191 M HA -0.277 4.204 4.480 0.001 0.000 0.260 191 M C 2.082 178.391 176.300 0.015 0.000 1.068 191 M CA 1.840 57.156 55.300 0.027 0.000 1.109 191 M CB -0.214 32.400 32.600 0.023 0.000 1.342 191 M HN 0.240 nan 8.290 nan 0.000 0.405 192 Q N -0.016 119.788 119.800 0.008 0.000 2.515 192 Q HA 0.055 4.396 4.340 0.001 0.000 0.212 192 Q C 0.756 176.763 176.000 0.012 0.000 0.970 192 Q CA 0.454 56.265 55.803 0.014 0.000 0.941 192 Q CB -0.210 28.539 28.738 0.018 0.000 0.998 192 Q HN 0.849 nan 8.270 nan 0.000 0.518 193 G N 1.590 110.389 108.800 -0.003 0.000 2.356 193 G HA2 -0.275 3.686 3.960 0.001 0.000 0.296 193 G HA3 -0.275 3.686 3.960 0.001 0.000 0.296 193 G C -0.189 174.694 174.900 -0.027 0.000 1.022 193 G CA 0.161 45.251 45.100 -0.016 0.000 0.961 193 G HN 0.239 nan 8.290 nan 0.000 0.510 194 L N -0.623 120.572 121.223 -0.046 0.000 2.343 194 L HA 0.602 4.942 4.340 0.001 0.000 0.275 194 L C 0.645 177.438 176.870 -0.127 0.000 1.056 194 L CA -0.722 54.093 54.840 -0.042 0.000 0.804 194 L CB 1.479 43.540 42.059 0.003 0.000 1.203 194 L HN 0.134 nan 8.230 nan 0.000 0.440 195 E N 1.091 121.232 120.200 -0.098 0.000 2.145 195 E HA 0.310 4.660 4.350 0.001 0.000 0.270 195 E C -0.195 176.329 176.600 -0.126 0.000 0.906 195 E CA -0.220 56.093 56.400 -0.145 0.000 0.761 195 E CB 1.998 31.649 29.700 -0.082 0.000 1.116 195 E HN 0.518 nan 8.360 nan 0.000 0.408 196 V N 0.962 120.753 119.914 -0.204 0.000 3.473 196 V HA 0.392 4.512 4.120 0.001 0.000 0.253 196 V C 0.663 176.770 176.094 0.022 0.000 1.340 196 V CA -0.067 62.193 62.300 -0.067 0.000 1.103 196 V CB 0.251 32.061 31.823 -0.022 0.000 0.881 196 V HN 0.517 nan 8.190 nan 0.000 0.451 197 M N 1.129 120.734 119.600 0.009 0.000 2.683 197 M HA 0.402 4.882 4.480 0.001 0.000 0.274 197 M C -1.588 174.755 176.300 0.071 0.000 1.272 197 M CA -0.692 54.677 55.300 0.114 0.000 0.833 197 M CB 2.499 35.263 32.600 0.273 0.000 1.708 197 M HN 0.326 nan 8.290 nan 0.000 0.463 198 D N 0.336 120.795 120.400 0.098 0.000 2.378 198 D HA 0.027 4.667 4.640 0.001 0.000 0.238 198 D C 0.343 176.723 176.300 0.133 0.000 1.180 198 D CA 0.040 54.091 54.000 0.084 0.000 0.895 198 D CB 0.686 41.537 40.800 0.085 0.000 1.192 198 D HN 0.609 nan 8.370 nan 0.000 0.438 199 T N 1.493 116.108 114.554 0.103 0.000 2.597 199 T HA -0.241 4.109 4.350 0.001 0.000 0.267 199 T C 1.972 176.784 174.700 0.187 0.000 1.053 199 T CA 2.516 64.701 62.100 0.142 0.000 1.165 199 T CB -0.675 68.246 68.868 0.089 0.000 0.863 199 T HN 0.680 nan 8.240 nan 0.000 0.427 200 A N 1.828 124.737 122.820 0.149 0.000 1.869 200 A HA -0.032 4.289 4.320 0.001 0.000 0.218 200 A C 2.734 180.432 177.584 0.190 0.000 1.203 200 A CA 2.632 54.771 52.037 0.170 0.000 0.638 200 A CB -1.475 17.641 19.000 0.193 0.000 0.831 200 A HN 0.592 nan 8.150 nan 0.000 0.450 201 A N -1.722 121.222 122.820 0.206 0.000 1.892 201 A HA -0.131 4.190 4.320 0.001 0.000 0.218 201 A C 2.100 179.810 177.584 0.210 0.000 1.188 201 A CA 1.904 54.055 52.037 0.189 0.000 0.631 201 A CB -0.773 18.340 19.000 0.189 0.000 0.822 201 A HN 0.700 nan 8.150 nan 0.000 0.447 202 F N 0.635 120.652 119.950 0.111 0.000 2.186 202 F HA -0.002 4.525 4.527 0.001 0.000 0.299 202 F C 2.511 178.390 175.800 0.131 0.000 1.090 202 F CA 0.873 58.963 58.000 0.150 0.000 1.307 202 F CB -0.348 38.737 39.000 0.142 0.000 1.019 202 F HN 0.250 nan 8.300 nan 0.000 0.489 203 A N 0.284 123.198 122.820 0.157 0.000 1.898 203 A HA -0.120 4.200 4.320 0.001 0.000 0.216 203 A C 2.342 179.883 177.584 -0.073 0.000 1.181 203 A CA 1.405 53.457 52.037 0.026 0.000 0.620 203 A CB -1.126 17.921 19.000 0.078 0.000 0.819 203 A HN 0.480 nan 8.150 nan 0.000 0.442 204 L N -0.583 120.627 121.223 -0.021 0.000 2.012 204 L HA -0.233 4.108 4.340 0.001 0.000 0.210 204 L C 2.845 179.645 176.870 -0.117 0.000 1.073 204 L CA 1.754 56.565 54.840 -0.049 0.000 0.748 204 L CB -0.468 41.585 42.059 -0.011 0.000 0.891 204 L HN 0.438 nan 8.230 nan 0.000 0.431 205 A N -0.528 122.213 122.820 -0.132 0.000 2.015 205 A HA -0.227 4.093 4.320 0.001 0.000 0.219 205 A C 2.345 179.655 177.584 -0.458 0.000 1.163 205 A CA 1.340 53.272 52.037 -0.175 0.000 0.646 205 A CB -0.541 18.434 19.000 -0.041 0.000 0.806 205 A HN 0.457 nan 8.150 nan 0.000 0.448 206 R N 0.039 120.164 120.500 -0.624 0.000 2.115 206 R HA -0.135 4.206 4.340 0.001 0.000 0.230 206 R C 0.688 176.681 176.300 -0.513 0.000 1.111 206 R CA 1.663 57.211 56.100 -0.920 0.000 0.976 206 R CB -0.216 29.720 30.300 -0.606 0.000 0.870 206 R HN 0.482 nan 8.270 nan 0.000 0.445 207 D N -0.601 119.621 120.400 -0.297 0.000 2.347 207 D HA -0.022 4.619 4.640 0.001 0.000 0.215 207 D C 0.647 176.845 176.300 -0.169 0.000 0.976 207 D CA 0.736 54.622 54.000 -0.189 0.000 0.884 207 D CB 0.411 41.140 40.800 -0.117 0.000 0.915 207 D HN 0.126 nan 8.370 nan 0.000 0.526 208 S N 0.441 116.024 115.700 -0.194 0.000 2.602 208 S HA 0.005 4.475 4.470 0.001 0.000 0.240 208 S C 0.131 174.647 174.600 -0.139 0.000 0.992 208 S CA -0.452 57.668 58.200 -0.132 0.000 0.971 208 S CB 0.676 63.822 63.200 -0.089 0.000 0.855 208 S HN -0.007 nan 8.310 nan 0.000 0.481 209 D N 1.548 121.802 120.400 -0.242 0.000 2.702 209 D HA -0.185 4.455 4.640 0.001 0.000 0.233 209 D C -0.381 175.901 176.300 -0.031 0.000 1.164 209 D CA 0.158 54.052 54.000 -0.176 0.000 0.638 209 D CB -1.391 39.367 40.800 -0.069 0.000 1.041 209 D HN 0.356 nan 8.370 nan 0.000 0.422 210 L N 0.793 121.990 121.223 -0.044 0.000 2.562 210 L HA 0.295 4.636 4.340 0.001 0.000 0.271 210 L C -1.934 175.023 176.870 0.146 0.000 1.167 210 L CA -1.051 53.819 54.840 0.049 0.000 0.917 210 L CB 0.322 42.400 42.059 0.033 0.000 1.187 210 L HN -0.081 nan 8.230 nan 0.000 0.482 211 P HA 0.072 nan 4.420 nan 0.000 0.263 211 P C -0.910 176.406 177.300 0.027 0.000 1.247 211 P CA -0.171 62.975 63.100 0.077 0.000 0.876 211 P CB 0.285 32.021 31.700 0.060 0.000 0.928 212 L N 4.431 125.675 121.223 0.034 0.000 2.399 212 L HA 0.533 4.874 4.340 0.001 0.000 0.266 212 L C 0.833 177.698 176.870 -0.009 0.000 1.114 212 L CA -0.054 54.799 54.840 0.022 0.000 0.804 212 L CB 0.647 42.727 42.059 0.034 0.000 1.146 212 L HN 0.244 nan 8.230 nan 0.000 0.451 213 R N 2.948 123.458 120.500 0.017 0.000 2.518 213 R HA 0.551 4.891 4.340 0.001 0.000 0.296 213 R C -1.711 174.701 176.300 0.185 0.000 1.080 213 R CA -0.320 55.798 56.100 0.030 0.000 0.922 213 R CB 0.472 30.714 30.300 -0.097 0.000 1.184 213 R HN 0.409 nan 8.270 nan 0.000 0.445 214 I N 6.796 127.474 120.570 0.180 0.000 2.331 214 I HA 0.496 4.667 4.170 0.001 0.000 0.292 214 I C -0.038 176.263 176.117 0.307 0.000 0.998 214 I CA -0.529 60.897 61.300 0.211 0.000 1.267 214 I CB 0.036 38.106 38.000 0.116 0.000 1.386 214 I HN 0.741 nan 8.210 nan 0.000 0.476 215 F N 2.607 122.568 119.950 0.017 0.000 2.817 215 F HA 0.821 5.349 4.527 0.000 0.000 0.317 215 F C -0.446 175.372 175.800 0.029 0.000 1.168 215 F CA -1.100 56.912 58.000 0.019 0.000 0.911 215 F CB 1.573 40.577 39.000 0.007 0.000 1.337 215 F HN 0.462 nan 8.300 nan 0.000 0.464 216 G N 1.300 110.069 108.800 -0.051 0.000 2.417 216 G HA2 0.514 4.474 3.960 0.001 0.000 0.320 216 G HA3 0.514 4.474 3.960 0.001 0.000 0.320 216 G C -0.935 173.917 174.900 -0.079 0.000 1.204 216 G CA -0.880 44.115 45.100 -0.175 0.000 0.923 216 G HN 0.774 nan 8.290 nan 0.000 0.466 217 M N 3.398 122.874 119.600 -0.207 0.000 3.310 217 M HA 0.062 4.543 4.480 0.001 0.000 0.233 217 M C 1.886 178.206 176.300 0.033 0.000 1.267 217 M CA -0.384 54.923 55.300 0.012 0.000 1.301 217 M CB 0.041 32.620 32.600 -0.034 0.000 1.186 217 M HN 0.734 nan 8.290 nan 0.000 0.515 218 S N 0.750 116.476 115.700 0.044 0.000 2.363 218 S HA -0.171 4.300 4.470 0.001 0.000 0.218 218 S C 0.617 175.244 174.600 0.045 0.000 1.035 218 S CA 1.048 59.270 58.200 0.035 0.000 1.043 218 S CB -0.460 62.765 63.200 0.041 0.000 0.986 218 S HN 0.733 nan 8.310 nan 0.000 0.423 219 E N 2.479 122.716 120.200 0.061 0.000 2.221 219 E HA 0.605 4.955 4.350 0.001 0.000 0.268 219 E C -2.988 173.650 176.600 0.063 0.000 0.933 219 E CA -2.931 53.501 56.400 0.053 0.000 0.809 219 E CB 0.827 30.555 29.700 0.046 0.000 1.190 219 E HN 0.129 nan 8.360 nan 0.000 0.406 220 P HA 0.014 nan 4.420 nan 0.000 0.271 220 P C 0.805 178.137 177.300 0.053 0.000 1.238 220 P CA 0.957 64.090 63.100 0.054 0.000 0.794 220 P CB 0.394 32.118 31.700 0.039 0.000 0.959 221 G N -0.940 107.891 108.800 0.052 0.000 2.320 221 G HA2 -0.330 3.631 3.960 0.001 0.000 0.242 221 G HA3 -0.330 3.631 3.960 0.001 0.000 0.242 221 G C 1.066 175.992 174.900 0.045 0.000 1.033 221 G CA 0.295 45.423 45.100 0.046 0.000 0.620 221 G HN 0.406 nan 8.290 nan 0.000 0.517 222 V N 1.159 121.108 119.914 0.059 0.000 2.392 222 V HA -0.148 3.973 4.120 0.001 0.000 0.249 222 V C 2.724 178.810 176.094 -0.013 0.000 1.059 222 V CA 2.422 64.753 62.300 0.050 0.000 1.051 222 V CB -0.491 31.403 31.823 0.118 0.000 0.658 222 V HN 0.516 nan 8.190 nan 0.000 0.455 223 L N -0.507 120.719 121.223 0.005 0.000 2.012 223 L HA -0.178 4.162 4.340 0.001 0.000 0.210 223 L C 2.179 178.993 176.870 -0.093 0.000 1.073 223 L CA 1.904 56.708 54.840 -0.061 0.000 0.748 223 L CB -0.635 41.428 42.059 0.008 0.000 0.891 223 L HN 0.207 nan 8.230 nan 0.000 0.431 224 L N -1.018 120.170 121.223 -0.058 0.000 2.093 224 L HA -0.207 4.134 4.340 0.001 0.000 0.208 224 L C 2.783 179.570 176.870 -0.139 0.000 1.085 224 L CA 1.294 56.063 54.840 -0.117 0.000 0.755 224 L CB -0.273 41.765 42.059 -0.035 0.000 0.904 224 L HN 0.332 nan 8.230 nan 0.000 0.435 225 R N -0.183 120.315 120.500 -0.005 0.000 2.091 225 R HA -0.185 4.156 4.340 0.001 0.000 0.238 225 R C 2.174 178.488 176.300 0.023 0.000 1.136 225 R CA 1.513 57.655 56.100 0.070 0.000 0.959 225 R CB -0.287 30.046 30.300 0.056 0.000 0.856 225 R HN 0.367 nan 8.270 nan 0.000 0.437 226 I N 0.969 121.501 120.570 -0.063 0.000 2.226 226 I HA -0.291 3.879 4.170 0.001 0.000 0.245 226 I C 2.091 178.214 176.117 0.011 0.000 1.100 226 I CA 1.341 62.592 61.300 -0.082 0.000 1.374 226 I CB -0.366 37.477 38.000 -0.261 0.000 1.057 226 I HN 0.211 nan 8.210 nan 0.000 0.413 227 L N -0.206 120.978 121.223 -0.065 0.000 2.353 227 L HA -0.197 4.144 4.340 0.001 0.000 0.220 227 L C 2.404 179.269 176.870 -0.008 0.000 1.133 227 L CA 0.917 55.756 54.840 -0.001 0.000 0.798 227 L CB -0.904 41.064 42.059 -0.151 0.000 0.922 227 L HN 0.390 nan 8.230 nan 0.000 0.445 228 H N -0.275 118.831 119.070 0.060 0.000 2.497 228 H HA 0.132 4.689 4.556 0.001 0.000 0.282 228 H C 1.749 177.084 175.328 0.011 0.000 1.003 228 H CA 0.960 57.020 56.048 0.020 0.000 1.307 228 H CB 0.740 30.508 29.762 0.011 0.000 1.437 228 H HN 0.391 nan 8.280 nan 0.000 0.544 229 G N -0.523 108.372 108.800 0.159 0.000 2.321 229 G HA2 -0.075 3.886 3.960 0.001 0.000 0.174 229 G HA3 -0.075 3.886 3.960 0.001 0.000 0.174 229 G C 0.294 175.251 174.900 0.096 0.000 1.008 229 G CA -0.105 45.064 45.100 0.115 0.000 0.739 229 G HN 0.571 nan 8.290 nan 0.000 0.502 230 A N 0.683 123.554 122.820 0.086 0.000 2.546 230 A HA 0.480 4.801 4.320 0.001 0.000 0.243 230 A C 0.881 178.485 177.584 0.035 0.000 1.063 230 A CA 0.523 52.590 52.037 0.051 0.000 0.757 230 A CB 0.268 19.291 19.000 0.038 0.000 0.991 230 A HN 0.253 nan 8.150 nan 0.000 0.503 231 Q N 2.071 121.890 119.800 0.032 0.000 3.223 231 Q HA 0.235 4.576 4.340 0.001 0.000 0.299 231 Q C -0.336 175.674 176.000 0.016 0.000 1.385 231 Q CA 0.592 56.410 55.803 0.025 0.000 0.942 231 Q CB -0.611 28.143 28.738 0.026 0.000 1.748 231 Q HN 0.656 nan 8.270 nan 0.000 0.523 232 I N -0.886 119.686 120.570 0.004 0.000 2.498 232 I HA 0.476 4.646 4.170 0.001 0.000 0.301 232 I C 1.254 177.387 176.117 0.028 0.000 0.984 232 I CA -0.331 60.978 61.300 0.015 0.000 1.204 232 I CB 1.401 39.405 38.000 0.006 0.000 1.362 232 I HN 0.519 nan 8.210 nan 0.000 0.471 233 G N 4.450 113.294 108.800 0.072 0.000 2.566 233 G HA2 -0.223 3.737 3.960 0.001 0.000 0.280 233 G HA3 -0.223 3.737 3.960 0.001 0.000 0.280 233 G C -0.189 174.727 174.900 0.027 0.000 1.225 233 G CA -0.128 45.029 45.100 0.094 0.000 0.966 233 G HN 0.639 nan 8.290 nan 0.000 0.560 234 T N 0.507 115.088 114.554 0.045 0.000 2.881 234 T HA 0.550 4.900 4.350 0.001 0.000 0.291 234 T C 0.069 174.785 174.700 0.028 0.000 0.990 234 T CA -0.383 61.735 62.100 0.029 0.000 0.976 234 T CB 1.637 70.526 68.868 0.035 0.000 0.970 234 T HN 0.693 nan 8.240 nan 0.000 0.438 235 L N 4.347 125.577 121.223 0.012 0.000 2.367 235 L HA 0.536 4.876 4.340 0.001 0.000 0.275 235 L C -0.768 176.088 176.870 -0.024 0.000 1.129 235 L CA -0.263 54.575 54.840 -0.003 0.000 0.839 235 L CB 0.511 42.578 42.059 0.013 0.000 1.133 235 L HN 0.376 nan 8.230 nan 0.000 0.453 236 V N 5.713 125.591 119.914 -0.060 0.000 2.378 236 V HA 0.497 4.617 4.120 0.001 0.000 0.288 236 V C -0.372 175.619 176.094 -0.171 0.000 1.016 236 V CA -0.438 61.763 62.300 -0.166 0.000 0.840 236 V CB 1.370 33.029 31.823 -0.274 0.000 0.994 236 V HN 0.827 nan 8.190 nan 0.000 0.431 237 Q N 3.515 123.269 119.800 -0.078 0.000 2.468 237 Q HA 0.562 4.902 4.340 0.001 0.000 0.263 237 Q C -0.615 175.467 176.000 0.136 0.000 0.979 237 Q CA 0.125 55.992 55.803 0.107 0.000 0.932 237 Q CB 2.349 31.139 28.738 0.086 0.000 1.462 237 Q HN 1.320 nan 8.270 nan 0.000 0.403 238 G N 2.804 111.733 108.800 0.215 0.000 2.770 238 G HA2 -0.095 3.866 3.960 0.001 0.000 0.686 238 G HA3 -0.095 3.866 3.960 0.001 0.000 0.686 238 G C -0.471 174.527 174.900 0.163 0.000 1.180 238 G CA -0.702 44.481 45.100 0.140 0.000 0.767 238 G HN 0.549 nan 8.290 nan 0.000 0.646 239 R N 0.495 121.043 120.500 0.080 0.000 2.391 239 R HA 0.186 4.527 4.340 0.001 0.000 0.249 239 R C 1.072 177.403 176.300 0.052 0.000 0.957 239 R CA 0.590 56.722 56.100 0.054 0.000 1.093 239 R CB -0.023 30.283 30.300 0.010 0.000 1.156 239 R HN 0.540 nan 8.270 nan 0.000 0.526 240 S N 0.000 115.734 115.700 0.056 0.000 2.498 240 S HA 0.000 4.471 4.470 0.001 0.000 0.327 240 S CA 0.000 58.221 58.200 0.035 0.000 1.107 240 S CB 0.000 63.215 63.200 0.025 0.000 0.593 240 S HN 0.000 nan 8.310 nan 0.000 0.517