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 1l9q_1_B DATA FIRST_RESID 4 DATA SEQUENCE ATAAEIAALP RQKVELVDPP FVHAHSQVAE GGPKVVEFTM VIEEKKIVID DATA SEQUENCE DAGTEVHAMA FNGTVPGPLM VVHQDDYLEL TLINPETNTL MHNIDFHAAT DATA SEQUENCE GALGGGGLTE INPGEKTILR FKATKPGVFV YHCAPPGMVP WHVVSGMNGA DATA SEQUENCE IMVLPREGLH DGKGKALTYD KIYYVGEQDF YVPRDENGKY KKYEAPGDAY DATA SEQUENCE EDTVKVMRTL TPTHVVFNGA VGALTGDKAM TAAVGEKVLI VHSQANRDTR DATA SEQUENCE PHLLGGHGDY VWATGKFNTP PDVDQETWFI PGGAAGAAFY TFQQPGIYAY DATA SEQUENCE VNHNLIEAFE LGAAAHFKVT GEWNDDLMTS VLAPSG 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.605 177.584 0.035 0.000 1.274 4 A CA 0.000 52.075 52.037 0.063 0.000 0.836 4 A CB 0.000 19.065 19.000 0.108 0.000 0.831 5 T N -0.358 114.202 114.554 0.010 0.000 2.874 5 T HA 0.617 4.967 4.350 -0.000 0.000 0.281 5 T C 1.501 176.183 174.700 -0.030 0.000 0.994 5 T CA 0.323 62.420 62.100 -0.005 0.000 1.015 5 T CB 1.378 70.241 68.868 -0.008 0.000 1.028 5 T HN 2.044 nan 8.240 nan 0.000 0.523 6 A N 1.236 124.036 122.820 -0.033 0.000 1.908 6 A HA 0.092 4.412 4.320 -0.000 0.000 0.218 6 A C 2.632 180.178 177.584 -0.064 0.000 1.181 6 A CA 2.056 54.060 52.037 -0.054 0.000 0.627 6 A CB -1.579 17.398 19.000 -0.039 0.000 0.818 6 A HN 1.264 nan 8.150 nan 0.000 0.445 7 A N -0.446 122.346 122.820 -0.045 0.000 1.902 7 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 7 A C 1.922 179.474 177.584 -0.053 0.000 1.181 7 A CA 1.687 53.697 52.037 -0.044 0.000 0.623 7 A CB -0.516 18.466 19.000 -0.030 0.000 0.818 7 A HN 0.632 nan 8.150 nan 0.000 0.443 8 E N -0.347 119.825 120.200 -0.047 0.000 2.110 8 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 8 E C 1.832 178.383 176.600 -0.081 0.000 0.988 8 E CA 1.253 57.626 56.400 -0.044 0.000 0.804 8 E CB -0.259 29.430 29.700 -0.019 0.000 0.745 8 E HN 0.715 nan 8.360 nan 0.000 0.458 9 I N 0.806 121.295 120.570 -0.135 0.000 2.252 9 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 9 I C 2.442 178.430 176.117 -0.215 0.000 1.102 9 I CA 0.796 61.934 61.300 -0.270 0.000 1.385 9 I CB -0.245 37.503 38.000 -0.420 0.000 1.064 9 I HN 0.077 nan 8.210 nan 0.000 0.414 10 A N 0.680 123.411 122.820 -0.148 0.000 2.070 10 A HA -0.060 4.260 4.320 -0.000 0.000 0.220 10 A C 2.404 179.935 177.584 -0.089 0.000 1.159 10 A CA 1.657 53.627 52.037 -0.112 0.000 0.656 10 A CB -0.559 18.391 19.000 -0.082 0.000 0.800 10 A HN 0.437 nan 8.150 nan 0.000 0.453 11 A N -0.722 122.051 122.820 -0.079 0.000 2.123 11 A HA 0.397 4.717 4.320 -0.000 0.000 0.214 11 A C 0.960 178.511 177.584 -0.054 0.000 1.152 11 A CA -0.151 51.852 52.037 -0.057 0.000 0.728 11 A CB -0.318 18.656 19.000 -0.043 0.000 0.814 11 A HN 0.437 nan 8.150 nan 0.000 0.464 12 L N 1.498 122.679 121.223 -0.070 0.000 2.467 12 L HA 0.194 4.534 4.340 -0.000 0.000 0.270 12 L C -1.831 175.009 176.870 -0.051 0.000 1.205 12 L CA -1.684 53.125 54.840 -0.052 0.000 0.828 12 L CB 0.091 42.117 42.059 -0.055 0.000 1.101 12 L HN 0.168 nan 8.230 nan 0.000 0.479 13 P HA 0.171 nan 4.420 nan 0.000 0.272 13 P C -1.191 176.081 177.300 -0.046 0.000 1.223 13 P CA -0.304 62.773 63.100 -0.038 0.000 0.784 13 P CB 0.741 32.423 31.700 -0.030 0.000 0.923 14 R N 1.813 122.279 120.500 -0.056 0.000 2.562 14 R HA 0.352 4.692 4.340 -0.000 0.000 0.298 14 R C 0.021 176.273 176.300 -0.080 0.000 0.961 14 R CA -0.685 55.372 56.100 -0.072 0.000 0.881 14 R CB 1.989 32.243 30.300 -0.077 0.000 1.159 14 R HN 0.577 nan 8.270 nan 0.000 0.450 15 Q N 1.050 120.786 119.800 -0.106 0.000 2.290 15 Q HA 0.380 4.720 4.340 -0.000 0.000 0.269 15 Q C -1.055 174.824 176.000 -0.201 0.000 1.016 15 Q CA -1.179 54.550 55.803 -0.123 0.000 0.754 15 Q CB 2.102 30.781 28.738 -0.098 0.000 1.247 15 Q HN 0.178 nan 8.270 nan 0.000 0.451 16 K N 2.509 122.800 120.400 -0.181 0.000 2.297 16 K HA 0.361 4.681 4.320 -0.000 0.000 0.286 16 K C -1.350 175.091 176.600 -0.265 0.000 1.053 16 K CA -0.332 55.821 56.287 -0.224 0.000 0.940 16 K CB 1.094 33.511 32.500 -0.139 0.000 1.019 16 K HN 0.564 nan 8.250 nan 0.000 0.475 17 V N 4.024 123.678 119.914 -0.432 0.000 2.483 17 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 17 V C -0.458 175.494 176.094 -0.238 0.000 1.035 17 V CA -0.894 61.155 62.300 -0.419 0.000 0.896 17 V CB 1.596 32.944 31.823 -0.792 0.000 0.986 17 V HN 0.747 nan 8.190 nan 0.000 0.447 18 E N 3.334 123.464 120.200 -0.117 0.000 2.146 18 E HA 0.502 4.852 4.350 -0.000 0.000 0.282 18 E C -0.622 176.014 176.600 0.061 0.000 0.989 18 E CA -0.133 56.263 56.400 -0.007 0.000 0.799 18 E CB 1.143 30.853 29.700 0.017 0.000 1.088 18 E HN 0.491 nan 8.360 nan 0.000 0.397 19 L N 2.847 124.148 121.223 0.130 0.000 2.453 19 L HA 0.407 4.747 4.340 -0.000 0.000 0.261 19 L C 0.035 177.029 176.870 0.207 0.000 1.179 19 L CA -0.619 54.351 54.840 0.216 0.000 0.813 19 L CB 0.513 42.706 42.059 0.224 0.000 1.110 19 L HN 0.333 nan 8.230 nan 0.000 0.466 20 V N -2.402 117.665 119.914 0.256 0.000 3.001 20 V HA 0.532 4.652 4.120 -0.000 0.000 0.314 20 V C -0.837 175.404 176.094 0.245 0.000 1.099 20 V CA -1.103 61.333 62.300 0.226 0.000 0.989 20 V CB 1.992 33.956 31.823 0.236 0.000 1.040 20 V HN 0.527 nan 8.190 nan 0.000 0.434 21 D N 2.707 123.247 120.400 0.235 0.000 2.345 21 D HA 0.417 5.057 4.640 -0.000 0.000 0.247 21 D C -2.508 173.952 176.300 0.266 0.000 1.108 21 D CA -1.151 52.985 54.000 0.228 0.000 0.894 21 D CB 1.204 42.118 40.800 0.190 0.000 1.203 21 D HN 0.489 nan 8.370 nan 0.000 0.430 22 P HA 0.054 nan 4.420 nan 0.000 0.268 22 P C -1.795 175.477 177.300 -0.048 0.000 1.208 22 P CA -0.826 62.316 63.100 0.070 0.000 0.777 22 P CB 0.193 31.879 31.700 -0.024 0.000 0.875 23 P HA 0.022 nan 4.420 nan 0.000 0.249 23 P C -0.265 176.907 177.300 -0.214 0.000 1.229 23 P CA 0.397 63.308 63.100 -0.314 0.000 0.788 23 P CB 0.064 31.474 31.700 -0.483 0.000 1.072 24 F N 0.047 120.102 119.950 0.176 0.000 2.403 24 F HA 0.254 4.781 4.527 0.000 0.000 0.320 24 F C 1.106 176.985 175.800 0.133 0.000 1.176 24 F CA -0.535 57.553 58.000 0.145 0.000 1.206 24 F CB 0.469 39.538 39.000 0.115 0.000 1.235 24 F HN -0.357 nan 8.300 nan 0.000 0.565 25 V N 0.611 120.693 119.914 0.280 0.000 2.656 25 V HA 0.201 4.321 4.120 -0.000 0.000 0.307 25 V C -0.066 176.138 176.094 0.183 0.000 1.051 25 V CA -1.102 61.291 62.300 0.155 0.000 0.893 25 V CB 1.479 33.328 31.823 0.043 0.000 0.999 25 V HN 0.804 nan 8.190 nan 0.000 0.426 26 H N 2.875 122.085 119.070 0.235 0.000 2.913 26 H HA 0.439 4.995 4.556 -0.000 0.000 0.365 26 H C 0.253 175.767 175.328 0.310 0.000 1.155 26 H CA 0.037 56.225 56.048 0.233 0.000 1.417 26 H CB 0.877 30.775 29.762 0.227 0.000 1.386 26 H HN 0.798 nan 8.280 nan 0.000 0.614 27 A N 3.319 126.371 122.820 0.386 0.000 2.531 27 A HA 0.186 4.506 4.320 -0.000 0.000 0.236 27 A C 0.151 177.974 177.584 0.399 0.000 1.062 27 A CA 0.427 52.622 52.037 0.262 0.000 0.760 27 A CB -0.279 18.811 19.000 0.150 0.000 0.995 27 A HN 1.050 nan 8.150 nan 0.000 0.501 28 H N -0.462 118.694 119.070 0.144 0.000 2.932 28 H HA 0.651 5.207 4.556 -0.000 0.000 0.307 28 H C -1.295 174.105 175.328 0.120 0.000 1.391 28 H CA -0.195 55.950 56.048 0.162 0.000 1.130 28 H CB 0.831 30.671 29.762 0.129 0.000 1.836 28 H HN 0.619 nan 8.280 nan 0.000 0.522 29 S N -0.218 115.599 115.700 0.195 0.000 2.454 29 S HA 0.174 4.644 4.470 -0.000 0.000 0.306 29 S C 0.776 175.521 174.600 0.242 0.000 1.100 29 S CA -0.475 57.777 58.200 0.088 0.000 1.087 29 S CB 1.634 64.869 63.200 0.058 0.000 1.019 29 S HN 0.649 nan 8.310 nan 0.000 0.480 30 Q N 2.188 122.026 119.800 0.064 0.000 2.046 30 Q HA 0.002 4.342 4.340 -0.000 0.000 0.200 30 Q C 0.181 176.312 176.000 0.219 0.000 0.975 30 Q CA 1.134 56.992 55.803 0.091 0.000 0.836 30 Q CB -0.014 28.593 28.738 -0.219 0.000 0.896 30 Q HN 0.574 nan 8.270 nan 0.000 0.428 31 V N 1.477 121.422 119.914 0.051 0.000 2.498 31 V HA 0.288 4.408 4.120 -0.000 0.000 0.279 31 V C 0.011 176.003 176.094 -0.170 0.000 1.048 31 V CA -0.640 61.651 62.300 -0.014 0.000 0.967 31 V CB 1.015 32.810 31.823 -0.048 0.000 0.988 31 V HN 0.265 nan 8.190 nan 0.000 0.473 32 A N 4.876 127.436 122.820 -0.432 0.000 2.498 32 A HA 0.242 4.562 4.320 -0.000 0.000 0.239 32 A C 0.410 177.823 177.584 -0.284 0.000 1.068 32 A CA -0.188 51.435 52.037 -0.690 0.000 0.766 32 A CB 0.040 18.658 19.000 -0.637 0.000 1.003 32 A HN 0.799 nan 8.150 nan 0.000 0.497 33 E N 1.652 121.722 120.200 -0.216 0.000 2.044 33 E HA 0.441 4.791 4.350 -0.000 0.000 0.282 33 E C 0.889 177.435 176.600 -0.090 0.000 1.031 33 E CA 0.898 57.232 56.400 -0.110 0.000 0.824 33 E CB 0.606 30.266 29.700 -0.067 0.000 1.076 33 E HN 1.301 nan 8.360 nan 0.000 0.395 34 G N 2.917 111.673 108.800 -0.074 0.000 2.593 34 G HA2 -0.227 3.732 3.960 -0.000 0.000 0.237 34 G HA3 -0.227 3.732 3.960 -0.000 0.000 0.237 34 G C 0.363 175.233 174.900 -0.050 0.000 1.312 34 G CA -0.585 44.484 45.100 -0.053 0.000 0.896 34 G HN 0.684 nan 8.290 nan 0.000 0.574 35 G N -0.192 108.590 108.800 -0.030 0.000 2.543 35 G HA2 0.675 4.635 3.960 -0.000 0.000 0.290 35 G HA3 0.675 4.635 3.960 -0.000 0.000 0.290 35 G C -2.256 172.642 174.900 -0.004 0.000 1.310 35 G CA -0.301 44.789 45.100 -0.016 0.000 1.025 35 G HN 0.694 nan 8.290 nan 0.000 0.502 36 P HA 0.159 nan 4.420 nan 0.000 0.265 36 P C -0.453 176.885 177.300 0.063 0.000 1.187 36 P CA 0.577 63.707 63.100 0.050 0.000 0.766 36 P CB 0.502 32.252 31.700 0.084 0.000 0.820 37 K N 0.870 121.314 120.400 0.074 0.000 2.444 37 K HA 0.570 4.890 4.320 -0.000 0.000 0.252 37 K C -1.230 175.422 176.600 0.087 0.000 0.993 37 K CA -1.106 55.212 56.287 0.052 0.000 0.847 37 K CB 1.965 34.473 32.500 0.013 0.000 1.340 37 K HN -0.012 nan 8.250 nan 0.000 0.446 38 V N 2.561 122.489 119.914 0.024 0.000 2.318 38 V HA 0.164 4.284 4.120 -0.000 0.000 0.271 38 V C -0.550 175.508 176.094 -0.060 0.000 1.030 38 V CA -0.738 61.565 62.300 0.005 0.000 0.844 38 V CB 1.170 32.949 31.823 -0.073 0.000 1.015 38 V HN 0.419 nan 8.190 nan 0.000 0.460 39 V N 5.459 125.329 119.914 -0.073 0.000 2.406 39 V HA 0.325 4.445 4.120 -0.000 0.000 0.272 39 V C 0.273 176.188 176.094 -0.300 0.000 1.043 39 V CA -0.608 61.577 62.300 -0.192 0.000 0.915 39 V CB 1.032 32.784 31.823 -0.118 0.000 0.988 39 V HN 0.862 nan 8.190 nan 0.000 0.466 40 E N 4.610 124.560 120.200 -0.416 0.000 2.174 40 E HA 0.613 4.963 4.350 -0.000 0.000 0.282 40 E C -1.319 174.933 176.600 -0.580 0.000 0.992 40 E CA -0.222 55.971 56.400 -0.346 0.000 0.803 40 E CB 1.495 31.074 29.700 -0.202 0.000 1.090 40 E HN 0.548 nan 8.360 nan 0.000 0.396 41 F N 0.503 120.413 119.950 -0.066 0.000 2.577 41 F HA 0.471 4.998 4.527 -0.000 0.000 0.318 41 F C 0.205 175.991 175.800 -0.024 0.000 1.065 41 F CA -0.734 57.233 58.000 -0.054 0.000 0.929 41 F CB 2.451 41.419 39.000 -0.052 0.000 1.237 41 F HN 0.158 nan 8.300 nan 0.000 0.468 42 T N 3.281 117.948 114.554 0.188 0.000 2.881 42 T HA 0.666 5.016 4.350 -0.000 0.000 0.290 42 T C -0.757 174.018 174.700 0.125 0.000 1.000 42 T CA -0.657 61.516 62.100 0.122 0.000 0.978 42 T CB 1.276 70.188 68.868 0.074 0.000 0.997 42 T HN 0.413 nan 8.240 nan 0.000 0.443 43 M N 2.768 122.437 119.600 0.114 0.000 2.326 43 M HA 0.485 4.964 4.480 -0.000 0.000 0.292 43 M C -1.196 175.184 176.300 0.132 0.000 1.081 43 M CA -0.966 54.410 55.300 0.127 0.000 0.919 43 M CB 2.602 35.279 32.600 0.128 0.000 1.634 43 M HN 0.243 nan 8.290 nan 0.000 0.451 44 V N 4.106 124.090 119.914 0.118 0.000 2.427 44 V HA 0.462 4.582 4.120 -0.000 0.000 0.286 44 V C -0.053 176.088 176.094 0.079 0.000 1.034 44 V CA -0.598 61.756 62.300 0.090 0.000 0.893 44 V CB 1.728 33.590 31.823 0.065 0.000 0.982 44 V HN 0.689 nan 8.190 nan 0.000 0.452 45 I N 4.683 125.274 120.570 0.035 0.000 2.441 45 I HA 0.318 4.488 4.170 -0.000 0.000 0.287 45 I C 0.157 176.218 176.117 -0.093 0.000 1.049 45 I CA -0.001 61.245 61.300 -0.091 0.000 1.381 45 I CB 0.689 38.552 38.000 -0.229 0.000 1.409 45 I HN 0.511 nan 8.210 nan 0.000 0.523 46 E N 6.278 126.408 120.200 -0.117 0.000 2.191 46 E HA 0.313 4.663 4.350 -0.000 0.000 0.263 46 E C -1.025 175.512 176.600 -0.106 0.000 0.881 46 E CA -0.580 55.776 56.400 -0.074 0.000 0.757 46 E CB 1.758 31.441 29.700 -0.029 0.000 1.147 46 E HN 0.490 nan 8.360 nan 0.000 0.414 47 E N 2.917 123.076 120.200 -0.069 0.000 2.194 47 E HA 0.223 4.573 4.350 -0.000 0.000 0.284 47 E C -0.161 176.430 176.600 -0.016 0.000 1.035 47 E CA -0.160 56.208 56.400 -0.054 0.000 0.836 47 E CB 0.840 30.542 29.700 0.002 0.000 1.070 47 E HN 0.305 nan 8.360 nan 0.000 0.401 48 K N 1.756 122.140 120.400 -0.026 0.000 2.551 48 K HA 0.417 4.737 4.320 -0.000 0.000 0.269 48 K C -1.050 175.508 176.600 -0.070 0.000 0.949 48 K CA -1.086 55.186 56.287 -0.025 0.000 0.849 48 K CB 1.617 34.096 32.500 -0.034 0.000 1.411 48 K HN 0.058 nan 8.250 nan 0.000 0.432 49 K N 2.451 122.787 120.400 -0.107 0.000 2.276 49 K HA 0.365 4.685 4.320 -0.000 0.000 0.283 49 K C 0.014 176.508 176.600 -0.176 0.000 1.044 49 K CA -0.451 55.696 56.287 -0.234 0.000 0.944 49 K CB 0.526 32.873 32.500 -0.256 0.000 1.012 49 K HN 0.617 nan 8.250 nan 0.000 0.472 50 I N -1.390 119.052 120.570 -0.213 0.000 2.828 50 I HA 0.493 4.663 4.170 -0.000 0.000 0.302 50 I C -0.785 175.201 176.117 -0.218 0.000 1.101 50 I CA -1.337 59.859 61.300 -0.174 0.000 1.031 50 I CB 1.944 39.857 38.000 -0.145 0.000 1.231 50 I HN 0.105 nan 8.210 nan 0.000 0.427 51 V N 5.032 124.843 119.914 -0.172 0.000 2.398 51 V HA 0.307 4.427 4.120 -0.000 0.000 0.286 51 V C 0.874 176.856 176.094 -0.187 0.000 1.026 51 V CA -0.382 61.811 62.300 -0.178 0.000 0.868 51 V CB 1.488 33.242 31.823 -0.116 0.000 0.982 51 V HN 0.812 nan 8.190 nan 0.000 0.443 52 I N 0.496 120.908 120.570 -0.262 0.000 4.018 52 I HA 0.453 4.622 4.170 -0.000 0.000 0.337 52 I C 0.090 176.120 176.117 -0.145 0.000 1.327 52 I CA -0.054 61.099 61.300 -0.247 0.000 1.100 52 I CB 0.457 38.179 38.000 -0.464 0.000 1.025 52 I HN 0.668 nan 8.210 nan 0.000 0.396 53 D N -1.327 119.008 120.400 -0.109 0.000 2.643 53 D HA 0.173 4.813 4.640 -0.000 0.000 0.283 53 D C -0.175 176.115 176.300 -0.017 0.000 1.242 53 D CA -0.568 53.418 54.000 -0.024 0.000 0.863 53 D CB 0.603 41.437 40.800 0.057 0.000 1.382 53 D HN -0.218 nan 8.370 nan 0.000 0.444 54 D N -0.327 120.076 120.400 0.005 0.000 2.264 54 D HA 0.036 4.676 4.640 -0.000 0.000 0.208 54 D C 1.761 178.068 176.300 0.012 0.000 0.966 54 D CA 1.426 55.428 54.000 0.004 0.000 0.864 54 D CB -0.243 40.563 40.800 0.010 0.000 0.933 54 D HN 0.520 nan 8.370 nan 0.000 0.499 55 A N -0.219 122.619 122.820 0.030 0.000 2.119 55 A HA 0.324 4.644 4.320 -0.000 0.000 0.217 55 A C 1.845 179.445 177.584 0.025 0.000 1.153 55 A CA 1.340 53.403 52.037 0.043 0.000 0.692 55 A CB -0.141 18.915 19.000 0.093 0.000 0.799 55 A HN 0.271 nan 8.150 nan 0.000 0.458 56 G N -1.844 106.954 108.800 -0.002 0.000 2.148 56 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.203 56 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.203 56 G C 0.275 175.144 174.900 -0.052 0.000 0.993 56 G CA 0.143 45.226 45.100 -0.028 0.000 0.661 56 G HN 0.564 nan 8.290 nan 0.000 0.518 57 T N 1.648 116.164 114.554 -0.064 0.000 2.908 57 T HA 0.367 4.717 4.350 -0.000 0.000 0.301 57 T C 0.425 174.989 174.700 -0.227 0.000 1.019 57 T CA 0.734 62.753 62.100 -0.136 0.000 1.152 57 T CB 0.954 69.649 68.868 -0.288 0.000 0.966 57 T HN 0.467 nan 8.240 nan 0.000 0.540 58 E N 1.500 121.582 120.200 -0.196 0.000 2.212 58 E HA 0.628 4.978 4.350 -0.000 0.000 0.270 58 E C -0.883 175.543 176.600 -0.291 0.000 0.956 58 E CA -0.871 55.385 56.400 -0.240 0.000 0.825 58 E CB 1.928 31.515 29.700 -0.188 0.000 1.167 58 E HN 0.235 nan 8.360 nan 0.000 0.400 59 V N 2.229 121.919 119.914 -0.373 0.000 2.841 59 V HA 0.131 4.250 4.120 -0.000 0.000 0.310 59 V C -0.821 175.084 176.094 -0.315 0.000 1.090 59 V CA -0.792 61.290 62.300 -0.364 0.000 0.930 59 V CB 1.986 33.399 31.823 -0.685 0.000 1.014 59 V HN 0.693 nan 8.190 nan 0.000 0.425 60 H N 3.638 122.644 119.070 -0.106 0.000 2.872 60 H HA 0.484 5.040 4.556 -0.000 0.000 0.273 60 H C 0.390 175.634 175.328 -0.140 0.000 1.205 60 H CA 0.113 56.111 56.048 -0.084 0.000 1.342 60 H CB 1.181 30.927 29.762 -0.026 0.000 1.469 60 H HN 0.786 nan 8.280 nan 0.000 0.487 61 A N 4.048 126.815 122.820 -0.089 0.000 2.351 61 A HA 0.406 4.726 4.320 -0.000 0.000 0.257 61 A C 0.427 177.929 177.584 -0.137 0.000 1.087 61 A CA -0.367 51.615 52.037 -0.092 0.000 0.798 61 A CB 0.455 19.416 19.000 -0.065 0.000 1.033 61 A HN 0.723 nan 8.150 nan 0.000 0.488 62 M N 2.142 121.623 119.600 -0.199 0.000 2.027 62 M HA 0.451 4.931 4.480 -0.000 0.000 0.329 62 M C -0.236 175.876 176.300 -0.313 0.000 0.971 62 M CA 0.017 55.130 55.300 -0.311 0.000 0.933 62 M CB 1.482 33.833 32.600 -0.414 0.000 1.392 62 M HN 0.726 nan 8.290 nan 0.000 0.394 63 A N 3.115 125.779 122.820 -0.260 0.000 2.304 63 A HA 0.772 5.092 4.320 -0.000 0.000 0.314 63 A C -0.890 176.618 177.584 -0.127 0.000 1.187 63 A CA -0.517 51.423 52.037 -0.161 0.000 0.810 63 A CB 0.448 19.420 19.000 -0.046 0.000 1.183 63 A HN 0.653 nan 8.150 nan 0.000 0.487 64 F N 2.241 122.191 119.950 0.001 0.000 2.543 64 F HA 0.148 4.675 4.527 -0.000 0.000 0.375 64 F C 1.459 177.293 175.800 0.058 0.000 1.075 64 F CA 1.225 59.249 58.000 0.039 0.000 1.225 64 F CB 0.218 39.305 39.000 0.145 0.000 1.099 64 F HN 0.850 nan 8.300 nan 0.000 0.561 65 N N 1.914 120.756 118.700 0.237 0.000 2.778 65 N HA -0.226 4.513 4.740 -0.000 0.000 0.249 65 N C 0.978 176.558 175.510 0.117 0.000 1.069 65 N CA 1.437 54.586 53.050 0.165 0.000 0.831 65 N CB -1.098 37.500 38.487 0.186 0.000 1.142 65 N HN 1.134 nan 8.380 nan 0.000 0.573 66 G N -2.643 106.207 108.800 0.083 0.000 2.179 66 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 66 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 66 G C 0.139 175.070 174.900 0.053 0.000 0.977 66 G CA 1.412 46.541 45.100 0.048 0.000 0.641 66 G HN 1.390 nan 8.290 nan 0.000 0.533 67 T N -2.792 111.812 114.554 0.084 0.000 2.916 67 T HA 0.740 5.090 4.350 -0.000 0.000 0.292 67 T C -0.718 174.030 174.700 0.079 0.000 1.055 67 T CA -0.505 61.641 62.100 0.076 0.000 1.009 67 T CB 3.051 71.976 68.868 0.095 0.000 1.118 67 T HN 0.862 nan 8.240 nan 0.000 0.497 68 V N 3.569 123.514 119.914 0.053 0.000 2.409 68 V HA 0.491 4.611 4.120 -0.000 0.000 0.290 68 V C -2.138 173.950 176.094 -0.010 0.000 1.017 68 V CA -1.806 60.519 62.300 0.042 0.000 0.841 68 V CB 1.526 33.397 31.823 0.081 0.000 1.003 68 V HN 0.856 nan 8.190 nan 0.000 0.426 69 P HA 0.237 nan 4.420 nan 0.000 0.275 69 P C 0.322 177.687 177.300 0.107 0.000 1.266 69 P CA -0.001 63.094 63.100 -0.007 0.000 0.793 69 P CB 1.011 32.657 31.700 -0.090 0.000 1.074 70 G N 0.590 109.493 108.800 0.171 0.000 2.636 70 G HA2 0.296 4.256 3.960 -0.000 0.000 0.246 70 G HA3 0.296 4.256 3.960 -0.000 0.000 0.246 70 G C -2.258 172.825 174.900 0.305 0.000 1.216 70 G CA -0.962 44.318 45.100 0.300 0.000 0.854 70 G HN 0.426 nan 8.290 nan 0.000 0.572 71 P HA 0.095 nan 4.420 nan 0.000 0.272 71 P C -0.419 177.016 177.300 0.225 0.000 1.230 71 P CA -0.530 62.739 63.100 0.282 0.000 0.788 71 P CB 1.165 33.005 31.700 0.233 0.000 0.949 72 L N 2.895 124.194 121.223 0.126 0.000 2.313 72 L HA 0.256 4.596 4.340 -0.000 0.000 0.282 72 L C 0.288 177.154 176.870 -0.007 0.000 1.092 72 L CA 0.169 54.946 54.840 -0.106 0.000 0.831 72 L CB -0.220 41.682 42.059 -0.261 0.000 1.159 72 L HN 0.303 nan 8.230 nan 0.000 0.442 73 M N 5.045 124.586 119.600 -0.097 0.000 2.209 73 M HA 0.440 4.920 4.480 -0.000 0.000 0.355 73 M C -0.926 175.353 176.300 -0.036 0.000 1.171 73 M CA -0.593 54.560 55.300 -0.245 0.000 1.069 73 M CB 1.650 33.699 32.600 -0.918 0.000 1.622 73 M HN 0.269 nan 8.290 nan 0.000 0.459 74 V N 4.556 124.642 119.914 0.286 0.000 2.448 74 V HA 0.725 4.845 4.120 -0.000 0.000 0.295 74 V C -0.206 176.022 176.094 0.223 0.000 1.025 74 V CA -0.676 61.653 62.300 0.049 0.000 0.859 74 V CB 1.642 33.249 31.823 -0.361 0.000 0.988 74 V HN 0.764 nan 8.190 nan 0.000 0.431 75 V N 1.940 121.886 119.914 0.054 0.000 3.156 75 V HA 0.742 4.862 4.120 -0.000 0.000 0.310 75 V C -1.106 174.923 176.094 -0.108 0.000 1.234 75 V CA -0.883 61.462 62.300 0.076 0.000 1.065 75 V CB 2.292 34.157 31.823 0.070 0.000 1.088 75 V HN 0.823 nan 8.190 nan 0.000 0.451 76 H N -0.306 118.796 119.070 0.053 0.000 2.616 76 H HA 0.572 5.128 4.556 -0.000 0.000 0.353 76 H C -0.223 175.111 175.328 0.010 0.000 1.170 76 H CA -0.268 55.807 56.048 0.046 0.000 1.212 76 H CB 1.391 31.177 29.762 0.040 0.000 1.653 76 H HN 0.914 nan 8.280 nan 0.000 0.537 77 Q N 1.312 121.195 119.800 0.139 0.000 2.283 77 Q HA -0.108 4.232 4.340 -0.000 0.000 0.301 77 Q C -0.382 175.624 176.000 0.010 0.000 1.063 77 Q CA 0.689 56.530 55.803 0.064 0.000 0.952 77 Q CB 0.133 28.922 28.738 0.085 0.000 1.166 77 Q HN 0.729 nan 8.270 nan 0.000 0.381 78 D N 1.637 121.989 120.400 -0.079 0.000 3.006 78 D HA -0.165 4.475 4.640 -0.000 0.000 0.205 78 D C -0.850 175.309 176.300 -0.234 0.000 1.075 78 D CA 1.127 55.028 54.000 -0.165 0.000 1.000 78 D CB -0.587 40.165 40.800 -0.080 0.000 1.097 78 D HN 0.597 nan 8.370 nan 0.000 0.426 79 D N -0.957 119.343 120.400 -0.167 0.000 2.411 79 D HA 0.327 4.967 4.640 -0.000 0.000 0.251 79 D C 0.277 176.368 176.300 -0.347 0.000 1.201 79 D CA 0.113 54.047 54.000 -0.109 0.000 0.996 79 D CB 0.340 41.134 40.800 -0.010 0.000 1.101 79 D HN -0.007 nan 8.370 nan 0.000 0.504 80 Y N -0.010 120.194 120.300 -0.159 0.000 2.377 80 Y HA 0.407 4.957 4.550 0.000 0.000 0.339 80 Y C 0.062 175.756 175.900 -0.343 0.000 1.011 80 Y CA -0.795 57.145 58.100 -0.268 0.000 1.093 80 Y CB 1.404 39.752 38.460 -0.188 0.000 1.201 80 Y HN 0.094 nan 8.280 nan 0.000 0.455 81 L N 3.561 124.460 121.223 -0.540 0.000 2.272 81 L HA 0.471 4.811 4.340 -0.000 0.000 0.289 81 L C -0.616 176.042 176.870 -0.355 0.000 1.032 81 L CA -0.383 54.163 54.840 -0.491 0.000 0.810 81 L CB 0.898 42.380 42.059 -0.961 0.000 1.205 81 L HN 0.720 nan 8.230 nan 0.000 0.422 82 E N 5.862 126.004 120.200 -0.097 0.000 2.141 82 E HA 0.306 4.656 4.350 -0.000 0.000 0.259 82 E C -1.611 175.023 176.600 0.057 0.000 0.883 82 E CA -0.544 55.834 56.400 -0.036 0.000 0.744 82 E CB 1.339 31.013 29.700 -0.043 0.000 1.150 82 E HN 0.575 nan 8.360 nan 0.000 0.420 83 L N 4.475 125.752 121.223 0.089 0.000 2.296 83 L HA 0.449 4.789 4.340 -0.000 0.000 0.286 83 L C -0.770 176.172 176.870 0.120 0.000 1.023 83 L CA -0.360 54.572 54.840 0.154 0.000 0.812 83 L CB 1.748 43.939 42.059 0.220 0.000 1.223 83 L HN 0.565 nan 8.230 nan 0.000 0.421 84 T N 5.897 120.515 114.554 0.105 0.000 2.733 84 T HA 0.351 4.701 4.350 -0.000 0.000 0.294 84 T C -0.348 174.411 174.700 0.098 0.000 0.956 84 T CA -0.219 61.932 62.100 0.085 0.000 0.987 84 T CB 0.964 69.869 68.868 0.062 0.000 0.920 84 T HN 0.320 nan 8.240 nan 0.000 0.470 85 L N 5.869 127.155 121.223 0.105 0.000 2.313 85 L HA 0.655 4.995 4.340 -0.000 0.000 0.283 85 L C -1.065 175.872 176.870 0.111 0.000 1.013 85 L CA -0.504 54.409 54.840 0.122 0.000 0.816 85 L CB 0.720 42.867 42.059 0.146 0.000 1.236 85 L HN 0.589 nan 8.230 nan 0.000 0.419 86 I N 4.597 125.232 120.570 0.108 0.000 2.406 86 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 86 I C -0.492 175.678 176.117 0.088 0.000 0.999 86 I CA -0.576 60.777 61.300 0.088 0.000 1.124 86 I CB 1.709 39.752 38.000 0.072 0.000 1.289 86 I HN 0.555 nan 8.210 nan 0.000 0.441 87 N N 8.283 127.037 118.700 0.090 0.000 2.621 87 N HA 0.416 5.156 4.740 -0.000 0.000 0.237 87 N C -2.753 172.804 175.510 0.079 0.000 0.997 87 N CA -2.222 50.889 53.050 0.101 0.000 0.918 87 N CB 1.150 39.724 38.487 0.146 0.000 1.122 87 N HN 0.132 nan 8.380 nan 0.000 0.510 88 P HA 0.046 nan 4.420 nan 0.000 0.269 88 P C 0.586 177.916 177.300 0.050 0.000 1.209 88 P CA 0.003 63.133 63.100 0.050 0.000 0.776 88 P CB 0.497 32.221 31.700 0.040 0.000 0.876 89 E N 0.743 120.968 120.200 0.041 0.000 2.401 89 E HA -0.175 4.175 4.350 -0.000 0.000 0.199 89 E C 0.705 177.326 176.600 0.035 0.000 1.023 89 E CA 1.489 57.911 56.400 0.036 0.000 0.859 89 E CB -0.859 28.858 29.700 0.029 0.000 0.780 89 E HN 0.488 nan 8.360 nan 0.000 0.523 90 T N -1.695 112.881 114.554 0.036 0.000 3.085 90 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 90 T C 0.819 175.543 174.700 0.040 0.000 1.127 90 T CA -0.075 62.045 62.100 0.034 0.000 1.103 90 T CB -0.143 68.743 68.868 0.030 0.000 0.921 90 T HN -0.033 nan 8.240 nan 0.000 0.510 91 N N 2.031 120.762 118.700 0.051 0.000 2.408 91 N HA 0.298 5.038 4.740 -0.000 0.000 0.260 91 N C 1.307 176.851 175.510 0.058 0.000 1.242 91 N CA 0.447 53.538 53.050 0.069 0.000 0.959 91 N CB 1.373 39.930 38.487 0.116 0.000 1.201 91 N HN 0.462 nan 8.380 nan 0.000 0.511 92 T N -3.047 111.540 114.554 0.056 0.000 2.975 92 T HA 0.365 4.715 4.350 -0.000 0.000 0.257 92 T C 0.568 175.273 174.700 0.007 0.000 1.003 92 T CA 0.008 62.127 62.100 0.031 0.000 0.932 92 T CB -0.022 68.863 68.868 0.028 0.000 1.087 92 T HN 0.199 nan 8.240 nan 0.000 0.512 93 L N 1.591 122.800 121.223 -0.022 0.000 2.319 93 L HA 0.634 4.974 4.340 -0.000 0.000 0.267 93 L C 0.125 176.816 176.870 -0.299 0.000 1.011 93 L CA -1.419 53.335 54.840 -0.143 0.000 0.818 93 L CB 1.976 43.919 42.059 -0.192 0.000 1.316 93 L HN 0.147 nan 8.230 nan 0.000 0.432 94 M N 1.941 121.394 119.600 -0.245 0.000 2.250 94 M HA 0.315 4.795 4.480 -0.000 0.000 0.344 94 M C -1.084 174.987 176.300 -0.383 0.000 1.150 94 M CA 0.392 55.575 55.300 -0.194 0.000 1.147 94 M CB 0.364 32.908 32.600 -0.094 0.000 1.498 94 M HN 0.546 nan 8.290 nan 0.000 0.461 95 H N 2.605 121.703 119.070 0.047 0.000 2.949 95 H HA 0.602 5.158 4.556 -0.000 0.000 0.356 95 H C -0.946 174.406 175.328 0.040 0.000 1.212 95 H CA -0.656 55.414 56.048 0.037 0.000 1.136 95 H CB 1.919 31.700 29.762 0.032 0.000 1.869 95 H HN 0.808 nan 8.280 nan 0.000 0.556 96 N N 0.367 119.188 118.700 0.202 0.000 3.449 96 N HA 0.385 5.125 4.740 -0.000 0.000 0.312 96 N C -1.488 174.147 175.510 0.207 0.000 1.582 96 N CA -0.698 52.447 53.050 0.159 0.000 0.850 96 N CB 1.923 40.459 38.487 0.082 0.000 1.822 96 N HN 0.632 nan 8.380 nan 0.000 0.577 97 I N -0.582 120.053 120.570 0.108 0.000 2.644 97 I HA 0.359 4.529 4.170 -0.000 0.000 0.291 97 I C -1.919 174.118 176.117 -0.133 0.000 1.180 97 I CA -0.485 60.809 61.300 -0.009 0.000 1.040 97 I CB 1.922 39.803 38.000 -0.199 0.000 1.255 97 I HN 0.630 nan 8.210 nan 0.000 0.422 98 D N 7.141 127.377 120.400 -0.274 0.000 2.425 98 D HA 0.334 4.974 4.640 -0.000 0.000 0.240 98 D C -1.587 174.525 176.300 -0.313 0.000 1.080 98 D CA -0.026 53.819 54.000 -0.259 0.000 0.836 98 D CB 0.792 41.376 40.800 -0.361 0.000 1.125 98 D HN 0.225 nan 8.370 nan 0.000 0.525 99 F N 2.936 122.749 119.950 -0.228 0.000 2.371 99 F HA 0.254 4.781 4.527 -0.000 0.000 0.363 99 F C 1.822 177.526 175.800 -0.160 0.000 1.122 99 F CA -0.490 57.359 58.000 -0.252 0.000 1.129 99 F CB 1.115 39.767 39.000 -0.579 0.000 1.173 99 F HN 0.534 nan 8.300 nan 0.000 0.489 100 H N 1.970 121.068 119.070 0.045 0.000 2.518 100 H HA -0.103 4.453 4.556 -0.000 0.000 0.289 100 H C 1.864 177.121 175.328 -0.118 0.000 1.051 100 H CA 0.550 56.640 56.048 0.069 0.000 1.280 100 H CB 0.466 30.382 29.762 0.258 0.000 1.380 100 H HN 0.749 nan 8.280 nan 0.000 0.566 101 A N 0.979 123.616 122.820 -0.306 0.000 2.119 101 A HA 0.281 4.601 4.320 -0.000 0.000 0.216 101 A C 1.397 178.589 177.584 -0.652 0.000 1.152 101 A CA 0.473 51.883 52.037 -1.045 0.000 0.708 101 A CB 0.011 18.482 19.000 -0.882 0.000 0.805 101 A HN 0.312 nan 8.150 nan 0.000 0.460 102 A N -0.722 121.677 122.820 -0.702 0.000 2.279 102 A HA 0.605 4.925 4.320 -0.000 0.000 0.303 102 A C -0.007 177.387 177.584 -0.316 0.000 1.108 102 A CA -0.120 51.459 52.037 -0.763 0.000 0.830 102 A CB 0.372 18.587 19.000 -1.309 0.000 1.106 102 A HN 0.154 nan 8.150 nan 0.000 0.493 103 T N 0.667 115.111 114.554 -0.184 0.000 2.815 103 T HA 0.671 5.021 4.350 -0.000 0.000 0.289 103 T C 0.052 174.721 174.700 -0.052 0.000 1.000 103 T CA 0.571 62.619 62.100 -0.087 0.000 0.958 103 T CB 0.872 69.715 68.868 -0.042 0.000 0.944 103 T HN 2.160 nan 8.240 nan 0.000 0.442 104 G N 1.964 110.738 108.800 -0.044 0.000 2.539 104 G HA2 0.420 4.380 3.960 -0.000 0.000 0.686 104 G HA3 0.420 4.380 3.960 -0.000 0.000 0.686 104 G C 0.141 175.031 174.900 -0.017 0.000 1.258 104 G CA -0.319 44.770 45.100 -0.019 0.000 0.846 104 G HN 1.740 nan 8.290 nan 0.000 0.647 105 A N -0.235 122.584 122.820 -0.002 0.000 2.511 105 A HA 0.108 4.427 4.320 -0.000 0.000 0.297 105 A C 1.428 179.013 177.584 0.003 0.000 1.476 105 A CA 1.674 53.714 52.037 0.006 0.000 0.757 105 A CB -1.891 17.118 19.000 0.015 0.000 1.072 105 A HN 2.549 nan 8.150 nan 0.000 0.413 106 L N -3.550 117.673 121.223 -0.000 0.000 3.660 106 L HA -0.260 4.080 4.340 -0.000 0.000 0.440 106 L C 1.580 178.446 176.870 -0.007 0.000 1.262 106 L CA 0.761 55.603 54.840 0.004 0.000 0.837 106 L CB -2.094 39.975 42.059 0.017 0.000 1.689 106 L HN 2.342 nan 8.230 nan 0.000 0.890 107 G N -1.532 107.251 108.800 -0.029 0.000 2.155 107 G HA2 0.015 3.975 3.960 -0.000 0.000 0.257 107 G HA3 0.015 3.975 3.960 -0.000 0.000 0.257 107 G C 1.173 176.047 174.900 -0.042 0.000 0.983 107 G CA 0.764 45.830 45.100 -0.058 0.000 0.676 107 G HN 1.922 nan 8.290 nan 0.000 0.528 108 G N -1.895 106.898 108.800 -0.011 0.000 2.218 108 G HA2 0.114 4.074 3.960 -0.000 0.000 0.216 108 G HA3 0.114 4.074 3.960 -0.000 0.000 0.216 108 G C 1.958 176.885 174.900 0.045 0.000 0.994 108 G CA 1.048 46.172 45.100 0.040 0.000 0.637 108 G HN 1.842 nan 8.290 nan 0.000 0.505 109 G N 0.856 109.665 108.800 0.016 0.000 2.442 109 G HA2 0.183 4.143 3.960 -0.000 0.000 0.219 109 G HA3 0.183 4.143 3.960 -0.000 0.000 0.219 109 G C 1.725 176.642 174.900 0.028 0.000 1.141 109 G CA 1.855 46.966 45.100 0.017 0.000 0.763 109 G HN 1.494 nan 8.290 nan 0.000 0.554 110 G N 0.156 108.971 108.800 0.025 0.000 2.534 110 G HA2 0.070 4.030 3.960 -0.000 0.000 0.217 110 G HA3 0.070 4.030 3.960 -0.000 0.000 0.217 110 G C 1.438 176.356 174.900 0.030 0.000 1.128 110 G CA 0.281 45.396 45.100 0.024 0.000 0.784 110 G HN 0.448 nan 8.290 nan 0.000 0.542 111 L N 0.717 121.964 121.223 0.040 0.000 2.766 111 L HA 0.195 4.535 4.340 -0.000 0.000 0.242 111 L C 1.648 178.552 176.870 0.058 0.000 1.136 111 L CA 0.713 55.581 54.840 0.046 0.000 0.933 111 L CB 0.586 42.675 42.059 0.051 0.000 1.241 111 L HN 0.230 nan 8.230 nan 0.000 0.522 112 T N -4.879 109.713 114.554 0.063 0.000 3.252 112 T HA 0.211 4.561 4.350 -0.000 0.000 0.286 112 T C 0.348 175.094 174.700 0.075 0.000 1.013 112 T CA -0.424 61.723 62.100 0.079 0.000 0.914 112 T CB -0.072 68.857 68.868 0.101 0.000 1.131 112 T HN 0.087 nan 8.240 nan 0.000 0.529 113 E N 2.656 122.888 120.200 0.054 0.000 2.220 113 E HA 0.323 4.673 4.350 -0.000 0.000 0.272 113 E C -0.016 176.613 176.600 0.048 0.000 1.099 113 E CA -0.169 56.258 56.400 0.045 0.000 0.907 113 E CB 0.310 30.023 29.700 0.023 0.000 1.022 113 E HN 0.699 nan 8.360 nan 0.000 0.428 114 I N 0.535 121.144 120.570 0.065 0.000 2.465 114 I HA 0.401 4.571 4.170 -0.000 0.000 0.291 114 I C -0.372 175.779 176.117 0.057 0.000 1.014 114 I CA -1.025 60.314 61.300 0.065 0.000 1.093 114 I CB 1.562 39.615 38.000 0.088 0.000 1.267 114 I HN 0.183 nan 8.210 nan 0.000 0.431 115 N N 5.531 124.254 118.700 0.038 0.000 2.434 115 N HA 0.412 5.152 4.740 -0.000 0.000 0.266 115 N C -2.639 172.898 175.510 0.046 0.000 1.223 115 N CA -1.336 51.730 53.050 0.026 0.000 0.972 115 N CB 0.481 38.977 38.487 0.015 0.000 1.207 115 N HN 0.437 nan 8.380 nan 0.000 0.525 116 P HA 0.026 nan 4.420 nan 0.000 0.264 116 P C 0.514 177.840 177.300 0.043 0.000 1.193 116 P CA 1.016 64.148 63.100 0.054 0.000 0.763 116 P CB 0.462 32.189 31.700 0.044 0.000 0.810 117 G N 1.577 110.405 108.800 0.046 0.000 2.176 117 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.232 117 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.232 117 G C -0.028 174.895 174.900 0.039 0.000 0.986 117 G CA -0.305 44.818 45.100 0.038 0.000 0.643 117 G HN 0.538 nan 8.290 nan 0.000 0.522 118 E N -0.008 120.220 120.200 0.047 0.000 2.281 118 E HA 0.672 5.022 4.350 -0.000 0.000 0.262 118 E C -0.001 176.634 176.600 0.058 0.000 0.933 118 E CA -0.781 55.648 56.400 0.048 0.000 0.809 118 E CB 1.617 31.344 29.700 0.046 0.000 1.242 118 E HN 0.485 nan 8.360 nan 0.000 0.418 119 K N -0.508 119.924 120.400 0.054 0.000 2.495 119 K HA 0.725 5.045 4.320 -0.000 0.000 0.268 119 K C -1.102 175.534 176.600 0.060 0.000 1.008 119 K CA -0.755 55.569 56.287 0.062 0.000 0.882 119 K CB 2.438 34.971 32.500 0.055 0.000 1.443 119 K HN 0.414 nan 8.250 nan 0.000 0.447 120 T N 0.333 114.928 114.554 0.068 0.000 2.840 120 T HA 0.520 4.870 4.350 -0.000 0.000 0.317 120 T C -1.791 172.952 174.700 0.071 0.000 1.401 120 T CA -0.796 61.344 62.100 0.066 0.000 1.028 120 T CB 1.011 69.923 68.868 0.074 0.000 1.317 120 T HN 0.575 nan 8.240 nan 0.000 0.495 121 I N 3.730 124.338 120.570 0.063 0.000 2.439 121 I HA 0.521 4.691 4.170 -0.000 0.000 0.285 121 I C -1.077 175.082 176.117 0.070 0.000 1.021 121 I CA -0.904 60.433 61.300 0.063 0.000 1.091 121 I CB 1.816 39.840 38.000 0.039 0.000 1.242 121 I HN 0.426 nan 8.210 nan 0.000 0.439 122 L N 7.440 128.721 121.223 0.097 0.000 2.329 122 L HA 0.626 4.966 4.340 -0.000 0.000 0.279 122 L C -0.585 176.343 176.870 0.098 0.000 1.014 122 L CA -0.154 54.756 54.840 0.116 0.000 0.814 122 L CB 1.502 43.668 42.059 0.178 0.000 1.257 122 L HN 0.597 nan 8.230 nan 0.000 0.424 123 R N 4.514 125.068 120.500 0.091 0.000 2.621 123 R HA 0.672 5.012 4.340 -0.000 0.000 0.292 123 R C -1.865 174.521 176.300 0.143 0.000 0.969 123 R CA -0.565 55.564 56.100 0.049 0.000 0.887 123 R CB 1.338 31.649 30.300 0.018 0.000 1.180 123 R HN 0.676 nan 8.270 nan 0.000 0.450 124 F N 0.540 120.464 119.950 -0.043 0.000 2.613 124 F HA 0.499 5.026 4.527 -0.000 0.000 0.310 124 F C -1.322 174.422 175.800 -0.093 0.000 1.085 124 F CA -1.232 56.730 58.000 -0.064 0.000 0.945 124 F CB 1.349 40.244 39.000 -0.176 0.000 1.298 124 F HN 0.290 nan 8.300 nan 0.000 0.455 125 K N 2.180 122.575 120.400 -0.007 0.000 2.258 125 K HA 0.672 4.992 4.320 -0.000 0.000 0.284 125 K C -0.375 176.125 176.600 -0.167 0.000 1.051 125 K CA -0.527 55.526 56.287 -0.391 0.000 0.923 125 K CB 1.218 33.489 32.500 -0.381 0.000 1.046 125 K HN 0.932 nan 8.250 nan 0.000 0.474 126 A N 4.003 126.638 122.820 -0.308 0.000 2.990 126 A HA 0.062 4.382 4.320 -0.000 0.000 0.282 126 A C 1.093 178.617 177.584 -0.101 0.000 1.688 126 A CA -0.288 51.674 52.037 -0.124 0.000 1.391 126 A CB -0.673 18.222 19.000 -0.175 0.000 1.112 126 A HN 0.932 nan 8.150 nan 0.000 0.588 127 T N -1.235 113.276 114.554 -0.071 0.000 3.035 127 T HA 0.045 4.395 4.350 -0.000 0.000 0.268 127 T C 0.655 175.360 174.700 0.008 0.000 1.109 127 T CA 0.978 63.051 62.100 -0.045 0.000 1.119 127 T CB -0.202 68.646 68.868 -0.034 0.000 0.900 127 T HN 0.520 nan 8.240 nan 0.000 0.503 128 K N 2.496 122.914 120.400 0.029 0.000 2.345 128 K HA 0.451 4.771 4.320 -0.000 0.000 0.255 128 K C -3.021 173.726 176.600 0.245 0.000 0.934 128 K CA -2.504 53.866 56.287 0.137 0.000 0.801 128 K CB 2.251 34.872 32.500 0.201 0.000 1.137 128 K HN 0.079 nan 8.250 nan 0.000 0.424 129 P HA 0.293 nan 4.420 nan 0.000 0.285 129 P C -0.252 177.119 177.300 0.118 0.000 1.259 129 P CA 0.031 63.297 63.100 0.277 0.000 0.794 129 P CB 1.532 33.402 31.700 0.284 0.000 0.940 130 G N 1.180 109.934 108.800 -0.077 0.000 2.359 130 G HA2 0.317 4.277 3.960 -0.000 0.000 0.293 130 G HA3 0.317 4.277 3.960 -0.000 0.000 0.293 130 G C -1.159 173.365 174.900 -0.626 0.000 1.300 130 G CA -0.349 44.106 45.100 -1.075 0.000 0.888 130 G HN 0.497 nan 8.290 nan 0.000 0.541 131 V N -2.085 117.350 119.914 -0.799 0.000 2.532 131 V HA 0.941 5.061 4.120 -0.000 0.000 0.295 131 V C -0.506 175.303 176.094 -0.474 0.000 1.041 131 V CA -0.976 61.121 62.300 -0.338 0.000 0.926 131 V CB 1.035 32.724 31.823 -0.223 0.000 0.992 131 V HN 0.804 nan 8.190 nan 0.000 0.457 132 F N 1.284 121.200 119.950 -0.058 0.000 2.601 132 F HA 0.668 5.195 4.527 -0.000 0.000 0.309 132 F C 0.044 175.837 175.800 -0.012 0.000 1.089 132 F CA -1.007 57.004 58.000 0.017 0.000 0.940 132 F CB 2.254 41.305 39.000 0.086 0.000 1.273 132 F HN 0.416 nan 8.300 nan 0.000 0.450 133 V N 2.235 122.231 119.914 0.136 0.000 2.881 133 V HA 0.222 4.342 4.120 -0.000 0.000 0.303 133 V C -0.888 175.103 176.094 -0.172 0.000 1.070 133 V CA -0.295 61.938 62.300 -0.112 0.000 1.074 133 V CB 1.123 32.812 31.823 -0.223 0.000 1.012 133 V HN 0.643 nan 8.190 nan 0.000 0.482 134 Y N 2.226 122.378 120.300 -0.247 0.000 2.512 134 Y HA 0.873 5.423 4.550 -0.000 0.000 0.348 134 Y C -0.637 175.110 175.900 -0.254 0.000 0.990 134 Y CA -1.445 56.391 58.100 -0.439 0.000 1.033 134 Y CB 1.384 39.387 38.460 -0.762 0.000 1.259 134 Y HN 0.864 nan 8.280 nan 0.000 0.461 135 H N -0.002 119.052 119.070 -0.027 0.000 3.003 135 H HA 0.508 5.064 4.556 -0.000 0.000 0.327 135 H C -1.497 173.986 175.328 0.258 0.000 1.353 135 H CA -1.476 54.664 56.048 0.153 0.000 1.142 135 H CB 0.760 30.539 29.762 0.029 0.000 1.864 135 H HN 1.131 nan 8.280 nan 0.000 0.529 136 C N 1.738 121.329 119.300 0.485 0.000 2.657 136 C HA 0.788 5.248 4.460 -0.000 0.000 0.404 136 C C 0.655 175.823 174.990 0.298 0.000 1.291 136 C CA 0.671 59.886 59.018 0.329 0.000 2.218 136 C CB -0.877 27.009 27.740 0.244 0.000 2.687 136 C HN 1.017 nan 8.230 nan 0.000 0.634 137 A N 6.109 129.011 122.820 0.137 0.000 3.277 137 A HA 0.530 4.850 4.320 -0.000 0.000 0.281 137 A C -2.990 174.598 177.584 0.005 0.000 1.179 137 A CA -0.672 51.439 52.037 0.123 0.000 0.879 137 A CB 0.277 19.384 19.000 0.178 0.000 1.374 137 A HN 0.708 nan 8.150 nan 0.000 0.590 138 P HA 0.399 nan 4.420 nan 0.000 0.282 138 P C -2.701 174.563 177.300 -0.061 0.000 1.262 138 P CA -1.238 61.776 63.100 -0.143 0.000 0.773 138 P CB 0.351 31.844 31.700 -0.346 0.000 0.879 139 P HA -0.038 nan 4.420 nan 0.000 0.260 139 P C 1.166 178.470 177.300 0.008 0.000 1.172 139 P CA 1.605 64.708 63.100 0.005 0.000 0.760 139 P CB -0.029 31.673 31.700 0.003 0.000 0.773 140 G N 3.023 111.841 108.800 0.031 0.000 2.234 140 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.260 140 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.260 140 G C 0.514 175.466 174.900 0.086 0.000 0.987 140 G CA 0.104 45.230 45.100 0.043 0.000 0.625 140 G HN 0.495 nan 8.290 nan 0.000 0.532 141 M N 0.673 120.334 119.600 0.103 0.000 2.848 141 M HA 0.313 4.793 4.480 -0.000 0.000 0.420 141 M C 1.866 178.319 176.300 0.255 0.000 1.304 141 M CA -0.068 55.377 55.300 0.242 0.000 0.844 141 M CB 0.371 33.133 32.600 0.270 0.000 1.451 141 M HN 0.046 nan 8.290 nan 0.000 0.511 142 V N 2.580 122.590 119.914 0.159 0.000 2.220 142 V HA -0.175 3.945 4.120 -0.000 0.000 0.246 142 V C -0.223 175.989 176.094 0.197 0.000 1.049 142 V CA 2.379 64.771 62.300 0.153 0.000 1.003 142 V CB -1.770 30.129 31.823 0.126 0.000 0.634 142 V HN 0.275 nan 8.190 nan 0.000 0.444 143 P HA -0.198 nan 4.420 nan 0.000 0.218 143 P C 1.459 178.905 177.300 0.243 0.000 1.149 143 P CA 1.675 64.858 63.100 0.138 0.000 0.817 143 P CB -0.188 31.549 31.700 0.061 0.000 0.785 144 W N 1.330 122.714 121.300 0.141 0.000 2.358 144 W HA -0.160 4.499 4.660 -0.000 0.000 0.303 144 W C 2.472 179.115 176.519 0.207 0.000 1.208 144 W CA 1.565 59.017 57.345 0.177 0.000 1.274 144 W CB -1.275 28.370 29.460 0.307 0.000 1.138 144 W HN 0.106 nan 8.180 nan 0.000 0.515 145 H N -1.478 117.611 119.070 0.032 0.000 2.357 145 H HA -0.128 4.428 4.556 -0.000 0.000 0.301 145 H C 2.169 177.455 175.328 -0.069 0.000 1.082 145 H CA 1.923 57.893 56.048 -0.129 0.000 1.342 145 H CB -0.390 29.379 29.762 0.011 0.000 1.389 145 H HN -0.020 nan 8.280 nan 0.000 0.511 146 V N 1.327 121.326 119.914 0.142 0.000 2.295 146 V HA -0.193 3.927 4.120 -0.000 0.000 0.246 146 V C 2.650 178.757 176.094 0.022 0.000 1.049 146 V CA 1.697 64.034 62.300 0.063 0.000 1.024 146 V CB -0.495 31.321 31.823 -0.011 0.000 0.648 146 V HN 0.382 nan 8.190 nan 0.000 0.447 147 V N -2.926 117.025 119.914 0.063 0.000 3.573 147 V HA 0.130 4.250 4.120 -0.000 0.000 0.270 147 V C 1.544 177.747 176.094 0.181 0.000 1.221 147 V CA 1.295 63.666 62.300 0.119 0.000 1.163 147 V CB -0.144 31.836 31.823 0.263 0.000 0.847 147 V HN 0.398 nan 8.190 nan 0.000 0.468 148 S N 0.811 116.540 115.700 0.048 0.000 2.597 148 S HA 0.495 4.965 4.470 -0.000 0.000 0.224 148 S C 1.559 176.211 174.600 0.086 0.000 0.955 148 S CA 0.614 58.831 58.200 0.029 0.000 0.933 148 S CB 0.282 63.271 63.200 -0.352 0.000 0.788 148 S HN 1.300 nan 8.310 nan 0.000 0.488 149 G N 1.660 110.496 108.800 0.060 0.000 2.141 149 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.231 149 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.231 149 G C 0.195 175.088 174.900 -0.011 0.000 0.984 149 G CA 0.065 45.177 45.100 0.020 0.000 0.660 149 G HN 0.489 nan 8.290 nan 0.000 0.525 150 M N 1.608 121.186 119.600 -0.038 0.000 3.586 150 M HA 0.418 4.898 4.480 -0.000 0.000 0.225 150 M C 0.297 176.729 176.300 0.219 0.000 1.428 150 M CA 0.177 55.439 55.300 -0.063 0.000 1.613 150 M CB -0.627 31.845 32.600 -0.212 0.000 1.063 150 M HN 0.585 nan 8.290 nan 0.000 0.593 151 N N 0.060 118.902 118.700 0.235 0.000 2.859 151 N HA 0.873 5.613 4.740 -0.000 0.000 0.250 151 N C -0.821 174.583 175.510 -0.176 0.000 1.341 151 N CA -0.834 52.274 53.050 0.097 0.000 0.881 151 N CB 1.292 39.790 38.487 0.018 0.000 1.516 151 N HN 0.197 nan 8.380 nan 0.000 0.503 152 G N -0.850 107.493 108.800 -0.762 0.000 2.677 152 G HA2 0.895 4.855 3.960 -0.000 0.000 0.283 152 G HA3 0.895 4.855 3.960 -0.000 0.000 0.283 152 G C -1.803 172.552 174.900 -0.908 0.000 1.221 152 G CA -0.233 44.389 45.100 -0.796 0.000 0.851 152 G HN 1.128 nan 8.290 nan 0.000 0.504 153 A N -1.013 121.371 122.820 -0.726 0.000 2.599 153 A HA 0.834 5.154 4.320 -0.000 0.000 0.290 153 A C -1.096 176.450 177.584 -0.064 0.000 1.101 153 A CA -0.102 51.728 52.037 -0.346 0.000 0.674 153 A CB 1.188 19.949 19.000 -0.398 0.000 1.277 153 A HN 1.965 nan 8.150 nan 0.000 0.419 154 I N -1.903 118.715 120.570 0.080 0.000 2.934 154 I HA 0.862 5.032 4.170 -0.000 0.000 0.306 154 I C -0.782 175.366 176.117 0.052 0.000 1.110 154 I CA -1.132 60.213 61.300 0.075 0.000 1.019 154 I CB 2.289 40.402 38.000 0.189 0.000 1.227 154 I HN 0.800 nan 8.210 nan 0.000 0.434 155 M N 4.799 124.400 119.600 0.001 0.000 2.197 155 M HA 0.558 5.038 4.480 -0.000 0.000 0.301 155 M C -1.940 174.397 176.300 0.062 0.000 0.987 155 M CA -0.668 54.651 55.300 0.033 0.000 0.921 155 M CB 1.869 34.440 32.600 -0.049 0.000 1.569 155 M HN 0.540 nan 8.290 nan 0.000 0.431 156 V N 6.807 126.823 119.914 0.169 0.000 2.277 156 V HA 0.341 4.461 4.120 -0.000 0.000 0.269 156 V C -0.050 176.155 176.094 0.185 0.000 1.036 156 V CA -0.539 61.841 62.300 0.134 0.000 0.821 156 V CB 0.724 32.661 31.823 0.191 0.000 1.052 156 V HN 0.831 nan 8.190 nan 0.000 0.462 157 L N 7.000 128.214 121.223 -0.015 0.000 2.417 157 L HA 0.380 4.720 4.340 -0.000 0.000 0.268 157 L C -2.126 174.791 176.870 0.079 0.000 1.158 157 L CA -1.603 53.215 54.840 -0.036 0.000 0.819 157 L CB 1.102 42.984 42.059 -0.295 0.000 1.112 157 L HN 0.357 nan 8.230 nan 0.000 0.458 158 P HA 0.101 nan 4.420 nan 0.000 0.269 158 P C -0.012 177.409 177.300 0.202 0.000 1.215 158 P CA -0.203 62.973 63.100 0.126 0.000 0.780 158 P CB 0.523 32.267 31.700 0.073 0.000 0.898 159 R N 2.106 122.703 120.500 0.161 0.000 2.152 159 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 159 R C 1.379 177.720 176.300 0.069 0.000 1.117 159 R CA 1.170 57.340 56.100 0.116 0.000 0.981 159 R CB -0.237 30.085 30.300 0.037 0.000 0.870 159 R HN 0.627 nan 8.270 nan 0.000 0.451 160 E N 0.872 121.126 120.200 0.091 0.000 2.403 160 E HA 0.100 4.450 4.350 -0.000 0.000 0.188 160 E C 0.601 177.285 176.600 0.140 0.000 1.056 160 E CA 0.567 57.033 56.400 0.111 0.000 0.892 160 E CB 0.036 29.813 29.700 0.129 0.000 1.049 160 E HN 0.267 nan 8.360 nan 0.000 0.465 161 G N 1.074 109.929 108.800 0.090 0.000 2.741 161 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.222 161 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.222 161 G C -0.457 174.381 174.900 -0.103 0.000 1.364 161 G CA -0.205 44.880 45.100 -0.025 0.000 0.866 161 G HN 0.239 nan 8.290 nan 0.000 0.555 162 L N 0.439 121.501 121.223 -0.269 0.000 2.418 162 L HA 0.683 5.023 4.340 -0.000 0.000 0.265 162 L C 0.624 177.271 176.870 -0.372 0.000 1.143 162 L CA -0.509 54.131 54.840 -0.335 0.000 0.809 162 L CB 1.151 42.977 42.059 -0.388 0.000 1.124 162 L HN 0.716 nan 8.230 nan 0.000 0.456 163 H N -1.338 117.675 119.070 -0.095 0.000 2.985 163 H HA 0.291 4.847 4.556 -0.000 0.000 0.360 163 H C -0.888 174.422 175.328 -0.030 0.000 1.221 163 H CA -0.921 55.078 56.048 -0.082 0.000 1.121 163 H CB 1.353 31.086 29.762 -0.048 0.000 1.854 163 H HN 0.630 nan 8.280 nan 0.000 0.551 164 D N -0.349 120.017 120.400 -0.057 0.000 2.425 164 D HA 0.133 4.773 4.640 -0.000 0.000 0.274 164 D C 1.568 177.887 176.300 0.031 0.000 1.242 164 D CA -0.211 53.700 54.000 -0.148 0.000 1.060 164 D CB -0.096 40.498 40.800 -0.343 0.000 1.112 164 D HN 0.649 nan 8.370 nan 0.000 0.561 165 G N -1.343 107.469 108.800 0.020 0.000 2.598 165 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.215 165 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.215 165 G C 0.958 175.881 174.900 0.038 0.000 1.131 165 G CA 0.203 45.332 45.100 0.047 0.000 0.785 165 G HN 0.305 nan 8.290 nan 0.000 0.539 166 K N -0.092 120.325 120.400 0.028 0.000 2.399 166 K HA 0.266 4.586 4.320 -0.000 0.000 0.204 166 K C 1.437 178.048 176.600 0.017 0.000 1.023 166 K CA 0.390 56.688 56.287 0.019 0.000 1.127 166 K CB 1.005 33.514 32.500 0.016 0.000 0.856 166 K HN 0.303 nan 8.250 nan 0.000 0.514 167 G N 1.466 110.285 108.800 0.032 0.000 2.194 167 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.236 167 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.236 167 G C -0.000 174.983 174.900 0.138 0.000 0.987 167 G CA -0.193 44.925 45.100 0.030 0.000 0.635 167 G HN 0.206 nan 8.290 nan 0.000 0.520 168 K N 1.572 122.017 120.400 0.076 0.000 2.368 168 K HA 0.672 4.992 4.320 -0.000 0.000 0.282 168 K C 0.855 177.433 176.600 -0.037 0.000 1.035 168 K CA 0.709 57.016 56.287 0.034 0.000 0.973 168 K CB 1.019 33.496 32.500 -0.039 0.000 0.957 168 K HN 0.752 nan 8.250 nan 0.000 0.474 169 A N 3.910 126.658 122.820 -0.119 0.000 2.498 169 A HA 0.261 4.581 4.320 -0.000 0.000 0.239 169 A C -0.525 176.824 177.584 -0.392 0.000 1.068 169 A CA -0.020 51.739 52.037 -0.463 0.000 0.766 169 A CB -0.131 18.656 19.000 -0.355 0.000 1.003 169 A HN 0.656 nan 8.150 nan 0.000 0.497 170 L N 2.735 123.677 121.223 -0.468 0.000 2.342 170 L HA 0.379 4.719 4.340 -0.000 0.000 0.276 170 L C -0.406 176.348 176.870 -0.194 0.000 0.997 170 L CA -0.226 54.328 54.840 -0.477 0.000 0.838 170 L CB 2.036 43.609 42.059 -0.810 0.000 1.224 170 L HN 0.705 nan 8.230 nan 0.000 0.416 171 T N 1.911 116.467 114.554 0.004 0.000 2.791 171 T HA 0.433 4.783 4.350 -0.000 0.000 0.288 171 T C -0.526 174.315 174.700 0.235 0.000 0.999 171 T CA -0.430 61.675 62.100 0.008 0.000 0.952 171 T CB 0.510 69.325 68.868 -0.088 0.000 0.938 171 T HN 0.286 nan 8.240 nan 0.000 0.444 172 Y N 0.824 121.277 120.300 0.256 0.000 2.307 172 Y HA 0.515 5.065 4.550 -0.000 0.000 0.324 172 Y C 0.759 176.653 175.900 -0.010 0.000 1.238 172 Y CA -1.143 56.983 58.100 0.044 0.000 1.280 172 Y CB 0.546 38.975 38.460 -0.053 0.000 1.248 172 Y HN 0.406 nan 8.280 nan 0.000 0.508 173 D N 0.820 121.297 120.400 0.129 0.000 2.216 173 D HA 0.064 4.704 4.640 -0.000 0.000 0.208 173 D C -0.095 176.268 176.300 0.105 0.000 0.960 173 D CA 1.071 55.113 54.000 0.069 0.000 0.861 173 D CB 0.341 41.163 40.800 0.038 0.000 0.985 173 D HN 0.567 nan 8.370 nan 0.000 0.493 174 K N -0.025 120.452 120.400 0.128 0.000 2.482 174 K HA 0.608 4.928 4.320 -0.000 0.000 0.257 174 K C -1.041 175.514 176.600 -0.075 0.000 0.969 174 K CA -0.698 55.596 56.287 0.011 0.000 0.842 174 K CB 3.320 35.750 32.500 -0.116 0.000 1.359 174 K HN -0.129 nan 8.250 nan 0.000 0.441 175 I N 1.233 121.665 120.570 -0.229 0.000 2.619 175 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 175 I C -1.863 174.047 176.117 -0.344 0.000 1.100 175 I CA -0.710 60.400 61.300 -0.317 0.000 1.043 175 I CB 1.360 39.147 38.000 -0.354 0.000 1.239 175 I HN 0.564 nan 8.210 nan 0.000 0.420 176 Y N 5.950 126.210 120.300 -0.066 0.000 2.536 176 Y HA 0.455 5.004 4.550 -0.000 0.000 0.347 176 Y C -1.183 174.694 175.900 -0.039 0.000 1.000 176 Y CA -0.569 57.470 58.100 -0.102 0.000 1.051 176 Y CB 1.858 40.207 38.460 -0.186 0.000 1.259 176 Y HN 0.427 nan 8.280 nan 0.000 0.468 177 Y N 2.241 122.533 120.300 -0.014 0.000 2.328 177 Y HA 0.677 5.227 4.550 -0.000 0.000 0.333 177 Y C -1.579 174.216 175.900 -0.175 0.000 0.958 177 Y CA -1.884 56.167 58.100 -0.083 0.000 1.167 177 Y CB 0.888 39.310 38.460 -0.064 0.000 1.151 177 Y HN 0.347 nan 8.280 nan 0.000 0.470 178 V N 6.603 126.243 119.914 -0.457 0.000 2.311 178 V HA 0.546 4.666 4.120 -0.000 0.000 0.275 178 V C 0.514 176.056 176.094 -0.921 0.000 1.022 178 V CA -0.421 61.425 62.300 -0.756 0.000 0.830 178 V CB 1.048 32.392 31.823 -0.799 0.000 1.012 178 V HN 0.997 nan 8.190 nan 0.000 0.452 179 G N 3.582 111.816 108.800 -0.944 0.000 2.322 179 G HA2 0.537 4.497 3.960 -0.000 0.000 0.309 179 G HA3 0.537 4.497 3.960 -0.000 0.000 0.309 179 G C -0.531 174.197 174.900 -0.287 0.000 1.121 179 G CA -0.309 44.426 45.100 -0.609 0.000 0.886 179 G HN 0.706 nan 8.290 nan 0.000 0.447 180 E N 1.306 121.428 120.200 -0.129 0.000 2.175 180 E HA 0.445 4.795 4.350 -0.000 0.000 0.278 180 E C -0.779 175.777 176.600 -0.074 0.000 0.969 180 E CA -0.709 55.736 56.400 0.076 0.000 0.796 180 E CB 1.319 31.206 29.700 0.311 0.000 1.104 180 E HN 0.339 nan 8.360 nan 0.000 0.395 181 Q N 3.485 123.170 119.800 -0.191 0.000 2.321 181 Q HA 0.217 4.557 4.340 -0.000 0.000 0.270 181 Q C -1.800 173.896 176.000 -0.507 0.000 1.032 181 Q CA -0.820 54.731 55.803 -0.419 0.000 0.784 181 Q CB 1.364 29.677 28.738 -0.707 0.000 1.264 181 Q HN 0.551 nan 8.270 nan 0.000 0.448 182 D N 3.238 123.400 120.400 -0.396 0.000 2.249 182 D HA 0.327 4.966 4.640 -0.000 0.000 0.246 182 D C -0.781 175.266 176.300 -0.422 0.000 1.114 182 D CA -0.151 53.643 54.000 -0.342 0.000 0.854 182 D CB 0.515 41.234 40.800 -0.135 0.000 1.132 182 D HN 0.223 nan 8.370 nan 0.000 0.461 183 F N 0.834 120.604 119.950 -0.299 0.000 2.507 183 F HA 0.379 4.906 4.527 0.000 0.000 0.327 183 F C -0.405 175.118 175.800 -0.461 0.000 1.068 183 F CA -1.073 56.799 58.000 -0.214 0.000 0.965 183 F CB 1.538 40.428 39.000 -0.183 0.000 1.192 183 F HN 0.198 nan 8.300 nan 0.000 0.476 184 Y N 1.439 121.909 120.300 0.284 0.000 2.705 184 Y HA 0.465 5.015 4.550 -0.000 0.000 0.355 184 Y C -0.654 175.357 175.900 0.185 0.000 1.039 184 Y CA -0.951 57.270 58.100 0.201 0.000 1.233 184 Y CB 0.926 39.476 38.460 0.151 0.000 1.103 184 Y HN 0.140 nan 8.280 nan 0.000 0.624 185 V N 4.029 124.091 119.914 0.247 0.000 2.432 185 V HA 0.313 4.433 4.120 -0.000 0.000 0.271 185 V C -2.114 174.202 176.094 0.370 0.000 1.046 185 V CA -2.204 60.238 62.300 0.236 0.000 0.945 185 V CB 1.016 32.849 31.823 0.018 0.000 0.992 185 V HN 0.386 nan 8.190 nan 0.000 0.471 186 P HA 0.315 nan 4.420 nan 0.000 0.269 186 P C -0.435 177.034 177.300 0.281 0.000 1.209 186 P CA -0.109 63.169 63.100 0.298 0.000 0.776 186 P CB 0.613 32.517 31.700 0.339 0.000 0.876 187 R N 1.264 121.854 120.500 0.149 0.000 2.854 187 R HA 0.406 4.746 4.340 -0.000 0.000 0.271 187 R C -0.044 176.259 176.300 0.004 0.000 0.996 187 R CA -0.791 55.319 56.100 0.016 0.000 0.961 187 R CB 1.068 31.304 30.300 -0.108 0.000 1.182 187 R HN 0.495 nan 8.270 nan 0.000 0.479 188 D N -0.092 120.286 120.400 -0.037 0.000 2.511 188 D HA 0.020 4.660 4.640 -0.000 0.000 0.276 188 D C 0.440 176.718 176.300 -0.036 0.000 1.220 188 D CA -0.435 53.548 54.000 -0.029 0.000 1.077 188 D CB 0.470 41.246 40.800 -0.040 0.000 1.126 188 D HN 0.346 nan 8.370 nan 0.000 0.583 189 E N -0.785 119.398 120.200 -0.028 0.000 2.338 189 E HA -0.102 4.248 4.350 -0.000 0.000 0.197 189 E C 0.606 177.183 176.600 -0.038 0.000 1.007 189 E CA 0.528 56.911 56.400 -0.027 0.000 0.849 189 E CB -0.248 29.441 29.700 -0.019 0.000 0.774 189 E HN 0.381 nan 8.360 nan 0.000 0.506 190 N N -0.058 118.613 118.700 -0.048 0.000 2.336 190 N HA 0.018 4.758 4.740 -0.000 0.000 0.189 190 N C 1.002 176.463 175.510 -0.082 0.000 1.113 190 N CA 0.790 53.806 53.050 -0.055 0.000 0.858 190 N CB 0.991 39.448 38.487 -0.051 0.000 0.970 190 N HN 0.267 nan 8.380 nan 0.000 0.471 191 G N 0.976 109.715 108.800 -0.102 0.000 2.143 191 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.248 191 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.248 191 G C 0.152 174.892 174.900 -0.267 0.000 0.991 191 G CA 0.531 45.535 45.100 -0.159 0.000 0.689 191 G HN 0.410 nan 8.290 nan 0.000 0.522 192 K N 0.345 120.618 120.400 -0.213 0.000 2.156 192 K HA 0.622 4.942 4.320 -0.000 0.000 0.271 192 K C 0.236 176.702 176.600 -0.222 0.000 0.995 192 K CA -0.972 55.179 56.287 -0.226 0.000 0.890 192 K CB 0.262 32.703 32.500 -0.099 0.000 1.073 192 K HN 0.171 nan 8.250 nan 0.000 0.454 193 Y N 2.645 122.956 120.300 0.019 0.000 2.610 193 Y HA 0.059 4.609 4.550 -0.000 0.000 0.332 193 Y C 0.677 176.569 175.900 -0.013 0.000 1.201 193 Y CA 0.191 58.309 58.100 0.030 0.000 1.465 193 Y CB 0.650 39.142 38.460 0.054 0.000 1.283 193 Y HN 0.341 nan 8.280 nan 0.000 0.563 194 K N 3.722 124.204 120.400 0.137 0.000 2.118 194 K HA 0.368 4.688 4.320 -0.000 0.000 0.264 194 K C -0.650 175.873 176.600 -0.128 0.000 1.000 194 K CA -0.824 55.418 56.287 -0.075 0.000 0.929 194 K CB 0.922 33.304 32.500 -0.196 0.000 1.021 194 K HN 0.514 nan 8.250 nan 0.000 0.463 195 K N 1.815 122.049 120.400 -0.276 0.000 2.259 195 K HA 0.388 4.708 4.320 -0.000 0.000 0.249 195 K C -1.239 175.145 176.600 -0.360 0.000 0.942 195 K CA -0.770 55.424 56.287 -0.155 0.000 0.816 195 K CB 1.315 33.777 32.500 -0.065 0.000 1.155 195 K HN 0.383 nan 8.250 nan 0.000 0.428 196 Y N 0.346 120.755 120.300 0.181 0.000 2.462 196 Y HA 0.145 4.695 4.550 -0.000 0.000 0.346 196 Y C 1.128 177.153 175.900 0.209 0.000 0.976 196 Y CA -0.761 57.438 58.100 0.166 0.000 1.044 196 Y CB 1.922 40.457 38.460 0.126 0.000 1.230 196 Y HN 0.652 nan 8.280 nan 0.000 0.455 197 E N 1.838 122.178 120.200 0.235 0.000 2.031 197 E HA -0.037 4.313 4.350 -0.000 0.000 0.193 197 E C 0.169 176.852 176.600 0.138 0.000 0.994 197 E CA 1.221 57.721 56.400 0.167 0.000 0.800 197 E CB 0.125 29.884 29.700 0.099 0.000 0.752 197 E HN 0.566 nan 8.360 nan 0.000 0.447 198 A N 0.563 123.394 122.820 0.019 0.000 2.356 198 A HA 0.330 4.650 4.320 -0.000 0.000 0.323 198 A C -2.004 175.333 177.584 -0.411 0.000 1.119 198 A CA -1.484 50.474 52.037 -0.132 0.000 0.790 198 A CB 0.856 19.834 19.000 -0.037 0.000 1.273 198 A HN -0.141 nan 8.150 nan 0.000 0.452 199 P HA -0.151 nan 4.420 nan 0.000 0.216 199 P C 1.508 178.806 177.300 -0.003 0.000 1.150 199 P CA 2.103 64.971 63.100 -0.387 0.000 0.837 199 P CB 0.003 31.632 31.700 -0.119 0.000 0.786 200 G N 0.313 109.127 108.800 0.024 0.000 2.448 200 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.219 200 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.219 200 G C 1.158 176.024 174.900 -0.055 0.000 1.127 200 G CA 0.593 45.709 45.100 0.026 0.000 0.766 200 G HN 0.164 nan 8.290 nan 0.000 0.552 201 D N 0.921 121.280 120.400 -0.070 0.000 2.218 201 D HA -0.014 4.626 4.640 -0.000 0.000 0.204 201 D C 2.534 178.674 176.300 -0.267 0.000 0.976 201 D CA 1.099 55.076 54.000 -0.038 0.000 0.853 201 D CB -0.122 40.756 40.800 0.130 0.000 0.939 201 D HN 0.370 nan 8.370 nan 0.000 0.481 202 A N -0.707 121.777 122.820 -0.559 0.000 2.238 202 A HA -0.007 4.313 4.320 -0.000 0.000 0.210 202 A C 1.812 179.149 177.584 -0.413 0.000 1.179 202 A CA -0.093 51.327 52.037 -1.028 0.000 0.827 202 A CB -0.491 17.879 19.000 -1.049 0.000 0.856 202 A HN 0.232 nan 8.150 nan 0.000 0.488 203 Y N 1.027 121.080 120.300 -0.412 0.000 2.030 203 Y HA -0.326 4.224 4.550 -0.000 0.000 0.274 203 Y C 2.358 178.000 175.900 -0.430 0.000 1.153 203 Y CA 2.611 60.340 58.100 -0.618 0.000 1.115 203 Y CB -0.194 37.755 38.460 -0.851 0.000 0.969 203 Y HN 0.488 nan 8.280 nan 0.000 0.488 204 E N -0.259 119.781 120.200 -0.266 0.000 2.058 204 E HA -0.269 4.080 4.350 -0.000 0.000 0.194 204 E C 1.747 178.210 176.600 -0.229 0.000 0.997 204 E CA 1.768 58.018 56.400 -0.249 0.000 0.801 204 E CB -0.232 29.430 29.700 -0.063 0.000 0.746 204 E HN 0.541 nan 8.360 nan 0.000 0.450 205 D N -0.338 119.976 120.400 -0.142 0.000 2.144 205 D HA -0.118 4.522 4.640 -0.000 0.000 0.199 205 D C 1.924 178.187 176.300 -0.061 0.000 0.984 205 D CA 1.563 55.537 54.000 -0.043 0.000 0.834 205 D CB -0.446 40.407 40.800 0.089 0.000 0.955 205 D HN 0.207 nan 8.370 nan 0.000 0.465 206 T N 0.250 114.720 114.554 -0.141 0.000 2.777 206 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 206 T C 2.229 176.845 174.700 -0.140 0.000 1.040 206 T CA 0.471 62.536 62.100 -0.059 0.000 1.141 206 T CB -0.233 68.651 68.868 0.026 0.000 0.868 206 T HN -0.029 nan 8.240 nan 0.000 0.444 207 V N 1.702 121.394 119.914 -0.370 0.000 2.490 207 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 207 V C 2.491 178.469 176.094 -0.193 0.000 1.061 207 V CA 1.622 63.705 62.300 -0.362 0.000 1.064 207 V CB -0.511 30.968 31.823 -0.574 0.000 0.670 207 V HN 0.460 nan 8.190 nan 0.000 0.461 208 K N -0.072 120.245 120.400 -0.139 0.000 2.057 208 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 208 K C 1.992 178.584 176.600 -0.012 0.000 1.049 208 K CA 1.639 57.888 56.287 -0.063 0.000 0.931 208 K CB -0.105 32.374 32.500 -0.035 0.000 0.714 208 K HN 0.352 nan 8.250 nan 0.000 0.440 209 V N 1.413 121.346 119.914 0.030 0.000 2.427 209 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 209 V C 2.334 178.496 176.094 0.113 0.000 1.051 209 V CA 1.732 64.108 62.300 0.127 0.000 1.048 209 V CB -0.390 31.571 31.823 0.229 0.000 0.666 209 V HN 0.371 nan 8.190 nan 0.000 0.456 210 M N -0.448 119.113 119.600 -0.065 0.000 2.108 210 M HA -0.206 4.274 4.480 -0.000 0.000 0.261 210 M C 2.349 178.525 176.300 -0.207 0.000 1.066 210 M CA 1.877 56.946 55.300 -0.385 0.000 1.107 210 M CB -0.500 31.855 32.600 -0.408 0.000 1.356 210 M HN 0.168 nan 8.290 nan 0.000 0.406 211 R N -0.188 120.248 120.500 -0.106 0.000 2.241 211 R HA -0.089 4.251 4.340 -0.000 0.000 0.224 211 R C 2.127 178.420 176.300 -0.011 0.000 1.101 211 R CA 1.636 57.700 56.100 -0.060 0.000 0.995 211 R CB -0.625 29.645 30.300 -0.050 0.000 0.870 211 R HN 0.540 nan 8.270 nan 0.000 0.463 212 T N -1.768 112.803 114.554 0.029 0.000 3.085 212 T HA 0.063 4.413 4.350 -0.000 0.000 0.263 212 T C 1.086 175.838 174.700 0.087 0.000 1.127 212 T CA 0.166 62.303 62.100 0.062 0.000 1.103 212 T CB -0.132 68.791 68.868 0.092 0.000 0.921 212 T HN 0.280 nan 8.240 nan 0.000 0.510 213 L N 0.383 121.664 121.223 0.097 0.000 4.001 213 L HA -0.142 4.198 4.340 -0.000 0.000 0.413 213 L C -0.524 176.482 176.870 0.227 0.000 1.185 213 L CA 0.626 55.550 54.840 0.139 0.000 0.963 213 L CB -2.793 39.312 42.059 0.076 0.000 1.976 213 L HN 0.397 nan 8.230 nan 0.000 0.939 214 T N 0.512 115.234 114.554 0.281 0.000 2.934 214 T HA 0.419 4.769 4.350 -0.000 0.000 0.328 214 T C -2.142 172.639 174.700 0.136 0.000 1.068 214 T CA -1.010 61.196 62.100 0.177 0.000 1.018 214 T CB 1.868 70.800 68.868 0.107 0.000 1.009 214 T HN -0.011 nan 8.240 nan 0.000 0.471 215 P HA 0.132 nan 4.420 nan 0.000 0.271 215 P C 1.023 178.203 177.300 -0.199 0.000 1.218 215 P CA -0.244 62.538 63.100 -0.530 0.000 0.780 215 P CB 0.869 32.192 31.700 -0.629 0.000 0.901 216 T N -1.423 113.060 114.554 -0.118 0.000 3.035 216 T HA 0.031 4.381 4.350 -0.000 0.000 0.259 216 T C 0.256 174.843 174.700 -0.189 0.000 1.078 216 T CA 0.820 62.926 62.100 0.010 0.000 1.132 216 T CB -0.491 68.536 68.868 0.264 0.000 0.900 216 T HN 0.506 nan 8.240 nan 0.000 0.480 217 H N -0.706 118.283 119.070 -0.135 0.000 2.894 217 H HA 0.710 5.266 4.556 -0.000 0.000 0.367 217 H C -1.497 173.738 175.328 -0.155 0.000 1.144 217 H CA -0.858 55.124 56.048 -0.109 0.000 1.180 217 H CB 2.294 32.033 29.762 -0.037 0.000 1.758 217 H HN 0.021 nan 8.280 nan 0.000 0.541 218 V N 3.398 123.263 119.914 -0.081 0.000 2.488 218 V HA 0.500 4.620 4.120 -0.000 0.000 0.293 218 V C -0.552 175.382 176.094 -0.267 0.000 1.027 218 V CA -0.749 61.436 62.300 -0.192 0.000 0.862 218 V CB 1.321 33.018 31.823 -0.211 0.000 1.008 218 V HN 0.681 nan 8.190 nan 0.000 0.428 219 V N 1.179 120.941 119.914 -0.254 0.000 3.102 219 V HA 0.789 4.909 4.120 -0.000 0.000 0.312 219 V C -1.229 174.741 176.094 -0.207 0.000 1.135 219 V CA -0.865 61.263 62.300 -0.288 0.000 1.022 219 V CB 2.534 34.313 31.823 -0.072 0.000 1.056 219 V HN 0.406 nan 8.190 nan 0.000 0.436 220 F N 1.238 121.106 119.950 -0.137 0.000 2.443 220 F HA 0.572 5.099 4.527 -0.000 0.000 0.335 220 F C 1.180 176.870 175.800 -0.183 0.000 1.104 220 F CA -0.857 57.029 58.000 -0.190 0.000 1.013 220 F CB 0.658 39.549 39.000 -0.181 0.000 1.136 220 F HN 0.930 nan 8.300 nan 0.000 0.470 221 N N 1.602 120.286 118.700 -0.027 0.000 2.727 221 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 221 N C 1.036 176.531 175.510 -0.026 0.000 1.048 221 N CA 0.622 53.620 53.050 -0.085 0.000 0.714 221 N CB -0.669 37.751 38.487 -0.112 0.000 0.959 221 N HN 1.176 nan 8.380 nan 0.000 0.544 222 G N -1.922 106.882 108.800 0.006 0.000 2.184 222 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.264 222 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.264 222 G C 0.016 174.979 174.900 0.105 0.000 0.975 222 G CA 0.821 45.975 45.100 0.090 0.000 0.642 222 G HN 1.389 nan 8.290 nan 0.000 0.536 223 A N -1.609 121.235 122.820 0.040 0.000 2.599 223 A HA 0.739 5.059 4.320 -0.000 0.000 0.294 223 A C -0.171 177.396 177.584 -0.028 0.000 1.055 223 A CA 0.084 52.124 52.037 0.005 0.000 0.683 223 A CB 0.928 19.910 19.000 -0.030 0.000 1.278 223 A HN 1.456 nan 8.150 nan 0.000 0.412 224 V N 1.482 121.380 119.914 -0.027 0.000 2.617 224 V HA 0.369 4.489 4.120 -0.000 0.000 0.304 224 V C 1.748 177.805 176.094 -0.062 0.000 1.040 224 V CA 2.052 64.320 62.300 -0.054 0.000 1.149 224 V CB 0.486 32.300 31.823 -0.015 0.000 0.914 224 V HN 2.501 nan 8.190 nan 0.000 0.487 225 G N 3.880 112.624 108.800 -0.093 0.000 2.166 225 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.260 225 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.260 225 G C 1.027 175.874 174.900 -0.089 0.000 0.986 225 G CA 0.636 45.676 45.100 -0.100 0.000 0.683 225 G HN 1.443 nan 8.290 nan 0.000 0.527 226 A N -0.659 122.120 122.820 -0.067 0.000 1.978 226 A HA 0.264 4.584 4.320 -0.000 0.000 0.220 226 A C 1.766 179.300 177.584 -0.083 0.000 1.170 226 A CA 1.556 53.559 52.037 -0.057 0.000 0.636 226 A CB -0.100 18.876 19.000 -0.040 0.000 0.810 226 A HN 0.933 nan 8.150 nan 0.000 0.448 227 L N 1.167 122.327 121.223 -0.104 0.000 3.047 227 L HA 0.243 4.583 4.340 -0.000 0.000 0.242 227 L C 0.219 176.971 176.870 -0.195 0.000 1.315 227 L CA -0.109 54.631 54.840 -0.168 0.000 1.042 227 L CB -0.139 41.798 42.059 -0.204 0.000 1.420 227 L HN 0.449 nan 8.230 nan 0.000 0.517 228 T N -4.189 110.265 114.554 -0.167 0.000 2.838 228 T HA 0.814 5.164 4.350 -0.000 0.000 0.292 228 T C 0.531 175.210 174.700 -0.035 0.000 1.113 228 T CA 0.012 62.010 62.100 -0.170 0.000 1.008 228 T CB 2.485 71.152 68.868 -0.336 0.000 1.259 228 T HN 0.361 nan 8.240 nan 0.000 0.520 229 G N 1.318 110.152 108.800 0.057 0.000 2.574 229 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.286 229 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.286 229 G C 0.351 175.276 174.900 0.042 0.000 1.212 229 G CA 0.638 45.773 45.100 0.058 0.000 0.979 229 G HN 0.841 nan 8.290 nan 0.000 0.557 230 D N 0.973 121.393 120.400 0.033 0.000 2.350 230 D HA 0.015 4.655 4.640 -0.000 0.000 0.216 230 D C 1.983 178.305 176.300 0.035 0.000 0.968 230 D CA 1.204 55.226 54.000 0.036 0.000 0.894 230 D CB 0.001 40.822 40.800 0.035 0.000 0.909 230 D HN 0.542 nan 8.370 nan 0.000 0.520 231 K N 0.125 120.531 120.400 0.010 0.000 2.399 231 K HA 0.326 4.646 4.320 -0.000 0.000 0.204 231 K C 0.362 176.906 176.600 -0.093 0.000 1.023 231 K CA -0.307 55.974 56.287 -0.009 0.000 1.127 231 K CB 1.274 33.764 32.500 -0.016 0.000 0.856 231 K HN -0.059 nan 8.250 nan 0.000 0.514 232 A N 1.260 124.035 122.820 -0.074 0.000 2.425 232 A HA 0.224 4.544 4.320 -0.000 0.000 0.242 232 A C 0.281 177.703 177.584 -0.270 0.000 1.077 232 A CA -0.100 51.854 52.037 -0.138 0.000 0.781 232 A CB 0.137 19.141 19.000 0.007 0.000 1.020 232 A HN 0.211 nan 8.150 nan 0.000 0.494 233 M N 1.029 120.270 119.600 -0.599 0.000 2.202 233 M HA 0.367 4.847 4.480 -0.000 0.000 0.316 233 M C 0.653 176.710 176.300 -0.406 0.000 1.138 233 M CA 0.331 55.083 55.300 -0.914 0.000 1.151 233 M CB 0.994 32.357 32.600 -2.061 0.000 1.422 233 M HN 0.882 nan 8.290 nan 0.000 0.471 234 T N -0.924 113.613 114.554 -0.030 0.000 2.906 234 T HA 0.932 5.282 4.350 -0.000 0.000 0.295 234 T C -0.926 173.891 174.700 0.196 0.000 1.061 234 T CA -0.854 61.321 62.100 0.126 0.000 1.000 234 T CB 2.066 71.006 68.868 0.120 0.000 1.103 234 T HN 0.891 nan 8.240 nan 0.000 0.486 235 A N 0.619 123.438 122.820 -0.002 0.000 2.515 235 A HA 1.021 5.340 4.320 -0.000 0.000 0.299 235 A C -1.271 176.218 177.584 -0.159 0.000 1.179 235 A CA -0.670 51.285 52.037 -0.138 0.000 0.656 235 A CB 0.848 19.526 19.000 -0.537 0.000 1.306 235 A HN 1.903 nan 8.150 nan 0.000 0.459 236 A N -0.660 122.088 122.820 -0.121 0.000 2.515 236 A HA 0.698 5.018 4.320 -0.000 0.000 0.296 236 A C -0.589 176.998 177.584 0.006 0.000 1.094 236 A CA -0.477 51.537 52.037 -0.038 0.000 0.718 236 A CB 0.970 19.975 19.000 0.009 0.000 1.307 236 A HN 1.648 nan 8.150 nan 0.000 0.408 237 V N 1.423 121.368 119.914 0.051 0.000 2.617 237 V HA 0.374 4.494 4.120 -0.000 0.000 0.304 237 V C 1.630 177.756 176.094 0.054 0.000 1.040 237 V CA 2.255 64.605 62.300 0.083 0.000 1.149 237 V CB 0.289 32.157 31.823 0.074 0.000 0.914 237 V HN 2.203 nan 8.190 nan 0.000 0.487 238 G N 3.621 112.449 108.800 0.045 0.000 2.241 238 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.244 238 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.244 238 G C 0.232 175.148 174.900 0.027 0.000 0.998 238 G CA 0.281 45.393 45.100 0.020 0.000 0.621 238 G HN 0.735 nan 8.290 nan 0.000 0.519 239 E N 1.172 121.405 120.200 0.055 0.000 2.338 239 E HA 0.479 4.829 4.350 -0.000 0.000 0.272 239 E C 0.121 176.751 176.600 0.050 0.000 1.029 239 E CA -0.322 56.112 56.400 0.057 0.000 0.872 239 E CB 0.316 30.052 29.700 0.060 0.000 1.015 239 E HN 0.314 nan 8.360 nan 0.000 0.417 240 K N 2.873 123.267 120.400 -0.010 0.000 2.234 240 K HA 0.330 4.650 4.320 -0.000 0.000 0.277 240 K C -1.193 175.285 176.600 -0.205 0.000 1.038 240 K CA -0.599 55.586 56.287 -0.170 0.000 0.888 240 K CB 1.594 34.028 32.500 -0.109 0.000 1.091 240 K HN 0.208 nan 8.250 nan 0.000 0.467 241 V N 4.392 124.142 119.914 -0.273 0.000 2.540 241 V HA 0.323 4.443 4.120 -0.000 0.000 0.302 241 V C -0.826 175.114 176.094 -0.257 0.000 1.035 241 V CA -1.060 61.171 62.300 -0.114 0.000 0.873 241 V CB 1.665 33.613 31.823 0.209 0.000 0.992 241 V HN 0.559 nan 8.190 nan 0.000 0.428 242 L N 6.143 127.220 121.223 -0.244 0.000 2.282 242 L HA 0.638 4.978 4.340 -0.000 0.000 0.288 242 L C -0.576 176.276 176.870 -0.030 0.000 1.033 242 L CA 0.211 54.945 54.840 -0.176 0.000 0.807 242 L CB 1.050 42.829 42.059 -0.466 0.000 1.209 242 L HN 0.554 nan 8.230 nan 0.000 0.423 243 I N 6.061 126.695 120.570 0.106 0.000 2.354 243 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 243 I C -0.622 175.620 176.117 0.208 0.000 1.007 243 I CA -0.756 60.633 61.300 0.148 0.000 1.167 243 I CB 1.587 39.664 38.000 0.128 0.000 1.320 243 I HN 0.239 nan 8.210 nan 0.000 0.458 244 V N 5.850 125.874 119.914 0.182 0.000 2.509 244 V HA 0.270 4.390 4.120 -0.000 0.000 0.284 244 V C -0.427 175.870 176.094 0.337 0.000 1.047 244 V CA -0.376 62.065 62.300 0.235 0.000 0.952 244 V CB 1.274 33.179 31.823 0.137 0.000 0.988 244 V HN 0.644 nan 8.190 nan 0.000 0.469 245 H N 2.548 121.765 119.070 0.245 0.000 2.679 245 H HA 0.685 5.241 4.556 0.000 0.000 0.360 245 H C -0.329 175.107 175.328 0.180 0.000 1.105 245 H CA -0.201 55.967 56.048 0.200 0.000 1.196 245 H CB 1.675 31.576 29.762 0.231 0.000 1.636 245 H HN 0.799 nan 8.280 nan 0.000 0.531 246 S N 4.476 120.377 115.700 0.334 0.000 2.599 246 S HA 0.464 4.934 4.470 -0.000 0.000 0.287 246 S C -1.274 173.433 174.600 0.179 0.000 1.105 246 S CA -0.950 57.398 58.200 0.246 0.000 0.899 246 S CB 2.499 65.832 63.200 0.221 0.000 1.100 246 S HN 0.609 nan 8.310 nan 0.000 0.482 247 Q N 0.546 120.403 119.800 0.095 0.000 2.406 247 Q HA 0.480 4.820 4.340 -0.000 0.000 0.244 247 Q C 0.009 176.007 176.000 -0.004 0.000 0.884 247 Q CA -0.286 55.539 55.803 0.037 0.000 0.813 247 Q CB 1.611 30.369 28.738 0.034 0.000 1.368 247 Q HN 0.990 nan 8.270 nan 0.000 0.439 248 A N 3.047 125.843 122.820 -0.040 0.000 2.167 248 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 248 A C 1.165 178.695 177.584 -0.091 0.000 1.151 248 A CA 1.534 53.524 52.037 -0.079 0.000 0.735 248 A CB 0.134 19.058 19.000 -0.128 0.000 0.802 248 A HN 0.618 nan 8.150 nan 0.000 0.467 249 N N -1.813 116.856 118.700 -0.051 0.000 2.218 249 N HA 0.137 4.877 4.740 -0.000 0.000 0.224 249 N C 0.140 175.655 175.510 0.008 0.000 1.248 249 N CA -0.002 53.030 53.050 -0.029 0.000 0.875 249 N CB 0.542 39.023 38.487 -0.010 0.000 1.165 249 N HN 0.340 nan 8.380 nan 0.000 0.485 250 R N 0.137 120.640 120.500 0.005 0.000 2.668 250 R HA 0.274 4.614 4.340 -0.000 0.000 0.272 250 R C -1.468 174.813 176.300 -0.030 0.000 1.019 250 R CA -0.623 55.486 56.100 0.015 0.000 0.894 250 R CB 0.946 31.275 30.300 0.048 0.000 1.228 250 R HN 0.001 nan 8.270 nan 0.000 0.460 251 D N 1.042 121.420 120.400 -0.036 0.000 2.400 251 D HA 0.132 4.772 4.640 -0.000 0.000 0.238 251 D C -0.188 176.014 176.300 -0.165 0.000 1.157 251 D CA 0.791 54.695 54.000 -0.160 0.000 0.889 251 D CB 1.408 42.205 40.800 -0.005 0.000 1.199 251 D HN 0.438 nan 8.370 nan 0.000 0.436 252 T N -0.535 113.818 114.554 -0.335 0.000 2.843 252 T HA 0.587 4.937 4.350 -0.000 0.000 0.302 252 T C -1.567 172.956 174.700 -0.295 0.000 1.232 252 T CA -0.996 60.969 62.100 -0.224 0.000 1.009 252 T CB 1.011 69.786 68.868 -0.155 0.000 1.254 252 T HN 0.515 nan 8.240 nan 0.000 0.504 253 R N 2.040 122.424 120.500 -0.193 0.000 2.734 253 R HA 0.408 4.747 4.340 -0.000 0.000 0.268 253 R C -3.240 172.830 176.300 -0.384 0.000 1.785 253 R CA -1.803 54.203 56.100 -0.156 0.000 1.461 253 R CB 0.803 31.149 30.300 0.076 0.000 1.308 253 R HN 0.314 nan 8.270 nan 0.000 0.586 254 P HA 0.027 nan 4.420 nan 0.000 0.268 254 P C -1.070 175.463 177.300 -1.279 0.000 1.205 254 P CA 0.129 62.578 63.100 -1.084 0.000 0.771 254 P CB 0.457 31.426 31.700 -1.219 0.000 0.858 255 H N 1.805 120.285 119.070 -0.983 0.000 2.947 255 H HA 0.528 5.084 4.556 -0.000 0.000 0.354 255 H C -1.792 173.354 175.328 -0.304 0.000 1.085 255 H CA -0.887 54.797 56.048 -0.606 0.000 1.253 255 H CB 0.792 30.462 29.762 -0.153 0.000 1.757 255 H HN 0.170 nan 8.280 nan 0.000 0.523 256 L N 5.985 126.852 121.223 -0.594 0.000 2.264 256 L HA 0.327 4.667 4.340 -0.000 0.000 0.287 256 L C -1.216 175.437 176.870 -0.362 0.000 1.039 256 L CA -0.827 53.917 54.840 -0.160 0.000 0.829 256 L CB 0.341 42.358 42.059 -0.071 0.000 1.211 256 L HN 0.667 nan 8.230 nan 0.000 0.427 257 L N 7.021 128.270 121.223 0.043 0.000 2.530 257 L HA 0.483 4.823 4.340 -0.000 0.000 0.273 257 L C 1.116 178.056 176.870 0.117 0.000 1.141 257 L CA 1.312 56.267 54.840 0.192 0.000 0.905 257 L CB -0.038 42.205 42.059 0.305 0.000 1.202 257 L HN 0.906 nan 8.230 nan 0.000 0.473 258 G N 2.528 111.342 108.800 0.025 0.000 2.195 258 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.224 258 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.224 258 G C 0.346 175.276 174.900 0.050 0.000 0.990 258 G CA 0.006 45.077 45.100 -0.048 0.000 0.639 258 G HN 1.246 nan 8.290 nan 0.000 0.514 259 G N -1.374 107.361 108.800 -0.110 0.000 3.243 259 G HA2 0.779 4.739 3.960 -0.000 0.000 0.248 259 G HA3 0.779 4.739 3.960 -0.000 0.000 0.248 259 G C -0.878 173.423 174.900 -0.999 0.000 1.267 259 G CA -0.101 44.753 45.100 -0.409 0.000 0.906 259 G HN 0.614 nan 8.290 nan 0.000 0.592 260 H N -2.507 116.071 119.070 -0.820 0.000 2.933 260 H HA 0.573 5.129 4.556 -0.000 0.000 0.310 260 H C -0.125 174.926 175.328 -0.463 0.000 1.351 260 H CA -0.152 55.670 56.048 -0.377 0.000 1.137 260 H CB 1.675 31.357 29.762 -0.132 0.000 1.853 260 H HN 0.798 nan 8.280 nan 0.000 0.539 261 G N 0.171 108.918 108.800 -0.089 0.000 2.655 261 G HA2 0.163 4.123 3.960 -0.000 0.000 0.334 261 G HA3 0.163 4.123 3.960 -0.000 0.000 0.334 261 G C -0.264 174.506 174.900 -0.216 0.000 1.099 261 G CA -0.389 44.457 45.100 -0.423 0.000 1.075 261 G HN 0.559 nan 8.290 nan 0.000 0.463 262 D N 1.095 121.478 120.400 -0.028 0.000 2.123 262 D HA -0.063 4.577 4.640 -0.000 0.000 0.196 262 D C -0.145 175.757 176.300 -0.663 0.000 0.992 262 D CA 1.607 55.468 54.000 -0.233 0.000 0.833 262 D CB 0.117 40.873 40.800 -0.074 0.000 0.954 262 D HN 0.511 nan 8.370 nan 0.000 0.455 263 Y N -1.030 119.159 120.300 -0.184 0.000 2.386 263 Y HA 0.451 5.001 4.550 -0.000 0.000 0.334 263 Y C -0.565 175.005 175.900 -0.549 0.000 1.002 263 Y CA -0.912 56.920 58.100 -0.446 0.000 1.068 263 Y CB 2.312 40.401 38.460 -0.618 0.000 1.203 263 Y HN -0.426 nan 8.280 nan 0.000 0.443 264 V N 2.705 122.317 119.914 -0.503 0.000 2.482 264 V HA 0.222 4.342 4.120 -0.000 0.000 0.295 264 V C -1.032 174.865 176.094 -0.328 0.000 1.026 264 V CA -1.107 60.922 62.300 -0.451 0.000 0.856 264 V CB 1.582 33.023 31.823 -0.637 0.000 1.001 264 V HN 0.779 nan 8.190 nan 0.000 0.424 265 W N 4.077 125.380 121.300 0.005 0.000 2.072 265 W HA 0.340 5.000 4.660 0.000 0.000 0.413 265 W C 1.120 177.635 176.519 -0.006 0.000 0.865 265 W CA -0.241 57.126 57.345 0.037 0.000 1.579 265 W CB 0.791 30.314 29.460 0.105 0.000 1.720 265 W HN 0.833 nan 8.180 nan 0.000 0.301 266 A N 1.834 124.733 122.820 0.131 0.000 1.972 266 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 266 A C 2.107 179.773 177.584 0.137 0.000 1.169 266 A CA 2.351 54.481 52.037 0.155 0.000 0.635 266 A CB -0.611 18.491 19.000 0.171 0.000 0.810 266 A HN 0.481 nan 8.150 nan 0.000 0.446 267 T N -4.425 110.193 114.554 0.107 0.000 3.113 267 T HA 0.356 4.705 4.350 -0.000 0.000 0.256 267 T C 1.488 176.157 174.700 -0.053 0.000 1.131 267 T CA 1.133 63.259 62.100 0.043 0.000 1.074 267 T CB -0.155 68.736 68.868 0.039 0.000 0.944 267 T HN 1.709 nan 8.240 nan 0.000 0.516 268 G N 1.455 110.235 108.800 -0.033 0.000 2.184 268 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.264 268 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.264 268 G C -0.058 174.497 174.900 -0.574 0.000 0.975 268 G CA 0.140 45.096 45.100 -0.240 0.000 0.642 268 G HN 0.607 nan 8.290 nan 0.000 0.536 269 K N 0.146 120.334 120.400 -0.353 0.000 2.263 269 K HA 0.537 4.857 4.320 -0.000 0.000 0.272 269 K C 0.783 177.278 176.600 -0.175 0.000 1.033 269 K CA -1.105 54.947 56.287 -0.391 0.000 0.884 269 K CB 0.654 33.045 32.500 -0.182 0.000 1.107 269 K HN 0.162 nan 8.250 nan 0.000 0.460 270 F N 0.693 120.567 119.950 -0.127 0.000 2.451 270 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 270 F C 1.439 177.286 175.800 0.079 0.000 1.101 270 F CA 0.370 58.276 58.000 -0.156 0.000 1.436 270 F CB 0.113 38.940 39.000 -0.287 0.000 1.074 270 F HN 0.433 nan 8.300 nan 0.000 0.553 271 N N -0.455 118.375 118.700 0.217 0.000 2.467 271 N HA -0.009 4.731 4.740 -0.000 0.000 0.184 271 N C 0.042 175.654 175.510 0.171 0.000 1.106 271 N CA 0.530 53.685 53.050 0.175 0.000 0.892 271 N CB -0.066 38.494 38.487 0.121 0.000 0.969 271 N HN -0.016 nan 8.380 nan 0.000 0.454 272 T N 3.061 117.737 114.554 0.203 0.000 2.733 272 T HA 0.303 4.653 4.350 -0.000 0.000 0.294 272 T C -2.503 172.344 174.700 0.245 0.000 0.956 272 T CA -1.346 60.860 62.100 0.177 0.000 0.987 272 T CB 1.760 70.712 68.868 0.140 0.000 0.920 272 T HN -0.046 nan 8.240 nan 0.000 0.470 273 P HA 0.070 nan 4.420 nan 0.000 0.263 273 P C -2.296 175.009 177.300 0.009 0.000 1.175 273 P CA -0.896 62.272 63.100 0.115 0.000 0.761 273 P CB -0.232 31.504 31.700 0.059 0.000 0.794 274 P HA 0.125 nan 4.420 nan 0.000 0.275 274 P C -0.555 176.588 177.300 -0.261 0.000 1.228 274 P CA -0.027 62.773 63.100 -0.501 0.000 0.786 274 P CB 0.811 31.774 31.700 -1.228 0.000 0.927 275 D N 0.140 120.405 120.400 -0.225 0.000 2.358 275 D HA 0.282 4.922 4.640 -0.000 0.000 0.244 275 D C 0.181 176.350 176.300 -0.220 0.000 1.163 275 D CA 0.059 53.967 54.000 -0.153 0.000 0.945 275 D CB 1.022 41.766 40.800 -0.094 0.000 1.152 275 D HN 0.200 nan 8.370 nan 0.000 0.451 276 V N -2.605 117.193 119.914 -0.193 0.000 3.001 276 V HA 0.433 4.553 4.120 -0.000 0.000 0.314 276 V C -0.454 175.509 176.094 -0.217 0.000 1.099 276 V CA -0.980 61.152 62.300 -0.281 0.000 0.989 276 V CB 2.031 33.674 31.823 -0.300 0.000 1.040 276 V HN 0.505 nan 8.190 nan 0.000 0.434 277 D N 0.184 120.430 120.400 -0.257 0.000 2.772 277 D HA -0.141 4.499 4.640 -0.000 0.000 0.233 277 D C 0.237 176.502 176.300 -0.058 0.000 1.143 277 D CA 1.048 54.938 54.000 -0.183 0.000 0.700 277 D CB -0.661 40.028 40.800 -0.184 0.000 1.076 277 D HN 0.796 nan 8.370 nan 0.000 0.430 278 Q N 0.098 119.883 119.800 -0.025 0.000 2.352 278 Q HA 0.102 4.442 4.340 -0.000 0.000 0.260 278 Q C 1.775 177.966 176.000 0.318 0.000 0.976 278 Q CA 0.326 56.204 55.803 0.125 0.000 0.881 278 Q CB 0.896 29.692 28.738 0.096 0.000 1.235 278 Q HN 0.611 nan 8.270 nan 0.000 0.419 279 E N 0.730 121.126 120.200 0.327 0.000 2.099 279 E HA 0.055 4.405 4.350 -0.000 0.000 0.191 279 E C -0.314 176.537 176.600 0.418 0.000 0.962 279 E CA 0.483 57.093 56.400 0.350 0.000 0.826 279 E CB 0.438 30.283 29.700 0.241 0.000 0.788 279 E HN 0.361 nan 8.360 nan 0.000 0.461 280 T N 1.218 115.965 114.554 0.322 0.000 3.011 280 T HA 0.374 4.724 4.350 -0.000 0.000 0.303 280 T C -1.460 173.402 174.700 0.270 0.000 0.997 280 T CA -0.878 61.303 62.100 0.134 0.000 1.007 280 T CB 0.762 69.596 68.868 -0.057 0.000 1.017 280 T HN 0.356 nan 8.240 nan 0.000 0.443 281 W N 2.344 123.688 121.300 0.073 0.000 2.594 281 W HA 0.879 5.539 4.660 -0.000 0.000 0.365 281 W C -1.161 175.448 176.519 0.151 0.000 1.196 281 W CA -1.416 55.985 57.345 0.093 0.000 1.258 281 W CB 0.616 30.118 29.460 0.069 0.000 1.405 281 W HN 0.500 nan 8.180 nan 0.000 0.640 282 F N 1.843 121.922 119.950 0.215 0.000 2.539 282 F HA 0.620 5.147 4.527 0.000 0.000 0.318 282 F C -1.201 174.659 175.800 0.100 0.000 1.135 282 F CA -1.738 56.306 58.000 0.075 0.000 0.915 282 F CB 1.044 40.077 39.000 0.055 0.000 1.176 282 F HN 0.247 nan 8.300 nan 0.000 0.440 283 I N 8.332 128.549 120.570 -0.588 0.000 2.410 283 I HA 0.355 4.524 4.170 -0.000 0.000 0.286 283 I C -2.357 173.352 176.117 -0.679 0.000 1.009 283 I CA -2.079 58.981 61.300 -0.399 0.000 1.111 283 I CB 2.050 39.941 38.000 -0.183 0.000 1.262 283 I HN 0.367 nan 8.210 nan 0.000 0.443 284 P HA 0.107 nan 4.420 nan 0.000 0.275 284 P C 0.175 177.399 177.300 -0.127 0.000 1.228 284 P CA -0.087 62.848 63.100 -0.275 0.000 0.786 284 P CB 0.869 32.574 31.700 0.008 0.000 0.927 285 G N 0.575 109.331 108.800 -0.073 0.000 2.321 285 G HA2 0.285 4.245 3.960 -0.000 0.000 0.237 285 G HA3 0.285 4.245 3.960 -0.000 0.000 0.237 285 G C 1.020 175.935 174.900 0.026 0.000 1.282 285 G CA 0.359 45.447 45.100 -0.021 0.000 0.886 285 G HN 0.899 nan 8.290 nan 0.000 0.528 286 G N -0.317 108.512 108.800 0.048 0.000 2.141 286 G HA2 0.285 4.245 3.960 -0.000 0.000 0.231 286 G HA3 0.285 4.245 3.960 -0.000 0.000 0.231 286 G C 0.309 175.343 174.900 0.224 0.000 0.984 286 G CA 0.697 45.895 45.100 0.163 0.000 0.660 286 G HN 2.118 nan 8.290 nan 0.000 0.525 287 A N -1.225 121.659 122.820 0.107 0.000 2.593 287 A HA 1.109 5.429 4.320 -0.000 0.000 0.290 287 A C -0.146 177.465 177.584 0.046 0.000 1.126 287 A CA 0.233 52.325 52.037 0.092 0.000 0.695 287 A CB 1.249 20.274 19.000 0.042 0.000 1.290 287 A HN 2.084 nan 8.150 nan 0.000 0.414 288 A N -0.475 122.352 122.820 0.011 0.000 2.355 288 A HA 0.923 5.243 4.320 -0.000 0.000 0.324 288 A C 0.126 177.712 177.584 0.003 0.000 1.117 288 A CA -0.060 51.992 52.037 0.025 0.000 0.785 288 A CB 1.505 20.494 19.000 -0.018 0.000 1.254 288 A HN 2.185 nan 8.150 nan 0.000 0.453 289 G N -0.973 107.889 108.800 0.103 0.000 2.658 289 G HA2 0.834 4.794 3.960 -0.000 0.000 0.292 289 G HA3 0.834 4.794 3.960 -0.000 0.000 0.292 289 G C -0.881 174.153 174.900 0.224 0.000 1.320 289 G CA -0.081 45.106 45.100 0.145 0.000 0.933 289 G HN 1.796 nan 8.290 nan 0.000 0.476 290 A N -1.014 121.977 122.820 0.285 0.000 2.486 290 A HA 0.934 5.254 4.320 -0.000 0.000 0.300 290 A C -0.480 177.332 177.584 0.381 0.000 1.048 290 A CA -0.011 52.241 52.037 0.359 0.000 0.696 290 A CB 1.641 20.863 19.000 0.370 0.000 1.278 290 A HN 2.167 nan 8.150 nan 0.000 0.405 291 A N 1.015 124.003 122.820 0.279 0.000 2.371 291 A HA 0.798 5.118 4.320 -0.000 0.000 0.311 291 A C -1.421 176.323 177.584 0.267 0.000 1.068 291 A CA -0.397 51.675 52.037 0.058 0.000 0.744 291 A CB 0.908 19.725 19.000 -0.305 0.000 1.239 291 A HN 1.501 nan 8.150 nan 0.000 0.435 292 F N 2.394 122.423 119.950 0.132 0.000 2.467 292 F HA 0.690 5.217 4.527 -0.000 0.000 0.336 292 F C -1.286 174.630 175.800 0.194 0.000 1.123 292 F CA -0.699 57.438 58.000 0.229 0.000 0.964 292 F CB 1.377 40.592 39.000 0.358 0.000 1.136 292 F HN 0.598 nan 8.300 nan 0.000 0.447 293 Y N 3.490 123.727 120.300 -0.105 0.000 2.504 293 Y HA 0.495 5.045 4.550 -0.000 0.000 0.344 293 Y C -1.089 174.660 175.900 -0.253 0.000 1.023 293 Y CA -1.027 56.979 58.100 -0.157 0.000 1.020 293 Y CB 2.062 40.290 38.460 -0.387 0.000 1.282 293 Y HN 0.516 nan 8.280 nan 0.000 0.454 294 T N 7.008 121.124 114.554 -0.731 0.000 2.770 294 T HA 0.376 4.726 4.350 -0.000 0.000 0.297 294 T C -0.672 173.400 174.700 -1.047 0.000 0.997 294 T CA -0.258 61.496 62.100 -0.576 0.000 0.949 294 T CB -0.354 68.379 68.868 -0.225 0.000 0.941 294 T HN 0.361 nan 8.240 nan 0.000 0.457 295 F N 2.424 122.008 119.950 -0.610 0.000 2.572 295 F HA 0.116 4.643 4.527 0.000 0.000 0.370 295 F C 1.818 177.478 175.800 -0.234 0.000 1.103 295 F CA 0.282 58.033 58.000 -0.415 0.000 1.286 295 F CB 0.726 39.600 39.000 -0.210 0.000 1.105 295 F HN 0.597 nan 8.300 nan 0.000 0.583 296 Q N 0.921 120.745 119.800 0.041 0.000 2.245 296 Q HA 0.172 4.511 4.340 -0.000 0.000 0.236 296 Q C -0.346 175.683 176.000 0.048 0.000 0.842 296 Q CA 0.047 55.863 55.803 0.021 0.000 0.945 296 Q CB 1.116 29.839 28.738 -0.026 0.000 1.122 296 Q HN 0.559 nan 8.270 nan 0.000 0.506 297 Q N 1.072 120.992 119.800 0.200 0.000 2.359 297 Q HA 0.432 4.772 4.340 -0.000 0.000 0.274 297 Q C -2.615 173.614 176.000 0.381 0.000 1.074 297 Q CA -1.842 54.040 55.803 0.131 0.000 0.810 297 Q CB 2.799 31.527 28.738 -0.017 0.000 1.342 297 Q HN -0.017 nan 8.270 nan 0.000 0.427 298 P HA 0.571 nan 4.420 nan 0.000 0.279 298 P C -0.037 177.516 177.300 0.422 0.000 1.276 298 P CA 0.197 63.511 63.100 0.357 0.000 0.801 298 P CB 1.282 33.153 31.700 0.285 0.000 1.127 299 G N -0.448 108.551 108.800 0.332 0.000 2.373 299 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.634 299 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.634 299 G C -1.395 173.680 174.900 0.293 0.000 1.267 299 G CA -0.491 44.759 45.100 0.250 0.000 1.008 299 G HN 0.700 nan 8.290 nan 0.000 0.497 300 I N 0.042 120.716 120.570 0.173 0.000 2.428 300 I HA 0.722 4.892 4.170 -0.000 0.000 0.289 300 I C -0.642 175.600 176.117 0.209 0.000 1.019 300 I CA -0.979 60.443 61.300 0.202 0.000 1.351 300 I CB 0.587 38.611 38.000 0.041 0.000 1.412 300 I HN 0.510 nan 8.210 nan 0.000 0.513 301 Y N 5.351 125.771 120.300 0.199 0.000 2.524 301 Y HA 0.708 5.258 4.550 -0.000 0.000 0.344 301 Y C 0.208 176.287 175.900 0.298 0.000 1.012 301 Y CA -0.813 57.440 58.100 0.255 0.000 1.068 301 Y CB 1.958 40.625 38.460 0.345 0.000 1.249 301 Y HN 0.597 nan 8.280 nan 0.000 0.468 302 A N 1.740 124.831 122.820 0.452 0.000 2.325 302 A HA 0.667 4.986 4.320 -0.000 0.000 0.333 302 A C -2.175 175.724 177.584 0.527 0.000 1.155 302 A CA -0.599 51.740 52.037 0.504 0.000 0.814 302 A CB 0.664 19.929 19.000 0.442 0.000 1.206 302 A HN 0.683 nan 8.150 nan 0.000 0.482 303 Y N 2.096 122.624 120.300 0.380 0.000 2.326 303 Y HA 0.525 5.075 4.550 -0.000 0.000 0.329 303 Y C -0.490 175.584 175.900 0.290 0.000 0.973 303 Y CA -0.730 57.544 58.100 0.291 0.000 1.162 303 Y CB 1.622 40.276 38.460 0.323 0.000 1.147 303 Y HN 0.911 nan 8.280 nan 0.000 0.456 304 V N 2.942 122.744 119.914 -0.187 0.000 3.160 304 V HA 0.606 4.725 4.120 -0.000 0.000 0.310 304 V C -1.111 174.868 176.094 -0.191 0.000 1.181 304 V CA -1.151 61.083 62.300 -0.111 0.000 1.047 304 V CB 2.029 33.707 31.823 -0.242 0.000 1.068 304 V HN 0.813 nan 8.190 nan 0.000 0.441 305 N N 1.106 119.748 118.700 -0.098 0.000 2.422 305 N HA 0.168 4.908 4.740 -0.000 0.000 0.264 305 N C 0.359 175.780 175.510 -0.149 0.000 1.063 305 N CA 0.000 52.981 53.050 -0.115 0.000 0.959 305 N CB 0.443 38.878 38.487 -0.087 0.000 1.087 305 N HN 0.954 nan 8.380 nan 0.000 0.483 306 H N 3.006 121.969 119.070 -0.179 0.000 2.612 306 H HA 0.006 4.562 4.556 0.000 0.000 0.285 306 H C -0.314 174.955 175.328 -0.099 0.000 1.066 306 H CA 0.184 56.144 56.048 -0.147 0.000 1.180 306 H CB -0.072 29.583 29.762 -0.180 0.000 1.312 306 H HN 0.530 nan 8.280 nan 0.000 0.606 307 N N 1.347 120.036 118.700 -0.019 0.000 2.469 307 N HA -0.007 4.733 4.740 -0.000 0.000 0.239 307 N C 1.063 176.516 175.510 -0.096 0.000 1.053 307 N CA -0.227 52.816 53.050 -0.012 0.000 0.937 307 N CB 0.483 38.961 38.487 -0.015 0.000 1.163 307 N HN 0.297 nan 8.380 nan 0.000 0.509 308 L N 3.660 124.827 121.223 -0.094 0.000 2.265 308 L HA -0.124 4.216 4.340 -0.000 0.000 0.215 308 L C 1.946 178.813 176.870 -0.006 0.000 1.117 308 L CA 0.859 55.653 54.840 -0.078 0.000 0.782 308 L CB -0.143 41.918 42.059 0.003 0.000 0.914 308 L HN 0.586 nan 8.230 nan 0.000 0.441 309 I N -0.364 120.194 120.570 -0.021 0.000 2.252 309 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 309 I C 2.397 178.469 176.117 -0.075 0.000 1.102 309 I CA 1.247 62.536 61.300 -0.018 0.000 1.385 309 I CB -0.264 37.725 38.000 -0.018 0.000 1.064 309 I HN 0.259 nan 8.210 nan 0.000 0.414 310 E N 1.113 121.246 120.200 -0.112 0.000 2.110 310 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 310 E C 2.342 178.782 176.600 -0.268 0.000 0.988 310 E CA 1.264 57.566 56.400 -0.164 0.000 0.804 310 E CB -0.164 29.450 29.700 -0.142 0.000 0.745 310 E HN 0.515 nan 8.360 nan 0.000 0.458 311 A N 0.645 123.253 122.820 -0.353 0.000 1.855 311 A HA -0.113 4.207 4.320 -0.000 0.000 0.215 311 A C 1.777 178.947 177.584 -0.689 0.000 1.191 311 A CA 1.180 52.836 52.037 -0.635 0.000 0.613 311 A CB -0.540 17.907 19.000 -0.921 0.000 0.829 311 A HN 0.203 nan 8.150 nan 0.000 0.442 312 F N -1.080 118.799 119.950 -0.118 0.000 2.714 312 F HA 0.143 4.670 4.527 -0.000 0.000 0.294 312 F C 2.295 178.046 175.800 -0.082 0.000 1.120 312 F CA 0.385 58.332 58.000 -0.087 0.000 1.398 312 F CB 0.403 39.361 39.000 -0.070 0.000 1.120 312 F HN 0.104 nan 8.300 nan 0.000 0.589 313 E N -0.167 120.052 120.200 0.031 0.000 2.162 313 E HA 0.087 4.437 4.350 -0.000 0.000 0.193 313 E C 1.895 178.447 176.600 -0.079 0.000 0.953 313 E CA 0.626 57.020 56.400 -0.010 0.000 0.849 313 E CB -0.068 29.622 29.700 -0.017 0.000 0.810 313 E HN 0.240 nan 8.360 nan 0.000 0.470 314 L N -0.674 120.473 121.223 -0.126 0.000 2.477 314 L HA 0.270 4.609 4.340 -0.000 0.000 0.220 314 L C 1.460 178.222 176.870 -0.180 0.000 1.106 314 L CA 1.161 55.898 54.840 -0.172 0.000 0.851 314 L CB 0.039 41.998 42.059 -0.167 0.000 0.994 314 L HN 0.313 nan 8.230 nan 0.000 0.462 315 G N -1.404 107.268 108.800 -0.214 0.000 2.205 315 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.180 315 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.180 315 G C 0.654 175.274 174.900 -0.467 0.000 1.004 315 G CA -0.081 44.869 45.100 -0.250 0.000 0.670 315 G HN 0.455 nan 8.290 nan 0.000 0.496 316 A N 0.272 122.730 122.820 -0.604 0.000 3.077 316 A HA 0.830 5.149 4.320 -0.000 0.000 0.255 316 A C 0.721 177.727 177.584 -0.963 0.000 1.728 316 A CA 1.229 52.615 52.037 -1.085 0.000 1.383 316 A CB -0.726 17.811 19.000 -0.772 0.000 1.097 316 A HN 2.031 nan 8.150 nan 0.000 0.634 317 A N 0.350 122.763 122.820 -0.679 0.000 2.427 317 A HA 0.819 5.139 4.320 -0.000 0.000 0.298 317 A C -0.203 177.436 177.584 0.091 0.000 1.036 317 A CA 0.180 52.111 52.037 -0.175 0.000 0.701 317 A CB 1.094 19.921 19.000 -0.288 0.000 1.250 317 A HN 1.655 nan 8.150 nan 0.000 0.412 318 A N 1.664 124.703 122.820 0.366 0.000 2.387 318 A HA 0.920 5.240 4.320 -0.000 0.000 0.303 318 A C -0.649 177.105 177.584 0.283 0.000 1.145 318 A CA -0.549 51.610 52.037 0.202 0.000 0.801 318 A CB 0.978 20.105 19.000 0.212 0.000 1.342 318 A HN 0.973 nan 8.150 nan 0.000 0.440 319 H N -1.362 117.766 119.070 0.096 0.000 2.747 319 H HA 0.610 5.166 4.556 -0.000 0.000 0.371 319 H C -1.786 173.556 175.328 0.025 0.000 1.161 319 H CA -0.448 55.696 56.048 0.159 0.000 1.167 319 H CB 2.076 31.913 29.762 0.125 0.000 1.732 319 H HN 0.516 nan 8.280 nan 0.000 0.544 320 F N 1.102 121.199 119.950 0.245 0.000 2.532 320 F HA 0.363 4.890 4.527 0.000 0.000 0.321 320 F C -0.275 175.591 175.800 0.110 0.000 1.089 320 F CA -0.780 57.263 58.000 0.072 0.000 0.926 320 F CB 1.795 40.787 39.000 -0.013 0.000 1.168 320 F HN 0.211 nan 8.300 nan 0.000 0.459 321 K N 2.954 123.475 120.400 0.202 0.000 2.265 321 K HA 0.663 4.983 4.320 -0.000 0.000 0.267 321 K C -1.425 175.235 176.600 0.099 0.000 0.994 321 K CA -0.672 55.711 56.287 0.160 0.000 0.860 321 K CB 2.053 34.615 32.500 0.104 0.000 1.099 321 K HN 0.294 nan 8.250 nan 0.000 0.448 322 V N 2.864 122.846 119.914 0.114 0.000 2.444 322 V HA 0.241 4.361 4.120 -0.000 0.000 0.294 322 V C 0.193 176.338 176.094 0.085 0.000 1.022 322 V CA -0.911 61.392 62.300 0.005 0.000 0.850 322 V CB 1.577 33.355 31.823 -0.075 0.000 0.992 322 V HN 0.925 nan 8.190 nan 0.000 0.426 323 T N 1.424 116.008 114.554 0.049 0.000 2.874 323 T HA 0.881 5.231 4.350 -0.000 0.000 0.281 323 T C 0.328 175.079 174.700 0.085 0.000 0.994 323 T CA 0.201 62.345 62.100 0.073 0.000 1.015 323 T CB 1.730 70.630 68.868 0.054 0.000 1.028 323 T HN 1.788 nan 8.240 nan 0.000 0.523 324 G N 0.087 108.945 108.800 0.097 0.000 2.347 324 G HA2 0.166 4.126 3.960 -0.000 0.000 0.341 324 G HA3 0.166 4.126 3.960 -0.000 0.000 0.341 324 G C -1.335 173.643 174.900 0.130 0.000 1.287 324 G CA -0.709 44.451 45.100 0.099 0.000 0.984 324 G HN 1.012 nan 8.290 nan 0.000 0.526 325 E N 0.104 120.374 120.200 0.117 0.000 2.227 325 E HA 0.324 4.674 4.350 -0.000 0.000 0.282 325 E C 0.005 176.709 176.600 0.173 0.000 1.015 325 E CA -0.905 55.579 56.400 0.140 0.000 0.823 325 E CB 0.734 30.491 29.700 0.094 0.000 1.081 325 E HN 0.576 nan 8.360 nan 0.000 0.396 326 W N 5.393 126.727 121.300 0.057 0.000 2.181 326 W HA 0.066 4.726 4.660 -0.000 0.000 0.335 326 W C -0.550 176.002 176.519 0.055 0.000 1.310 326 W CA -0.185 57.196 57.345 0.060 0.000 1.226 326 W CB 0.816 30.304 29.460 0.048 0.000 1.155 326 W HN 0.514 nan 8.180 nan 0.000 0.565 327 N N 4.486 122.727 118.700 -0.766 0.000 2.546 327 N HA 0.025 4.765 4.740 -0.000 0.000 0.238 327 N C 0.257 175.467 175.510 -0.499 0.000 0.984 327 N CA -0.030 52.739 53.050 -0.467 0.000 0.935 327 N CB 0.587 38.851 38.487 -0.371 0.000 1.122 327 N HN 0.390 nan 8.380 nan 0.000 0.510 328 D N 1.455 121.816 120.400 -0.065 0.000 2.347 328 D HA -0.121 4.519 4.640 -0.000 0.000 0.215 328 D C 0.741 177.074 176.300 0.054 0.000 0.976 328 D CA 0.502 54.584 54.000 0.136 0.000 0.884 328 D CB 0.530 41.467 40.800 0.227 0.000 0.915 328 D HN 0.607 nan 8.370 nan 0.000 0.526 329 D N 0.876 121.268 120.400 -0.014 0.000 2.103 329 D HA -0.068 4.572 4.640 -0.000 0.000 0.199 329 D C 2.306 178.593 176.300 -0.022 0.000 0.978 329 D CA 0.559 54.554 54.000 -0.008 0.000 0.829 329 D CB -0.064 40.724 40.800 -0.020 0.000 0.981 329 D HN 0.147 nan 8.370 nan 0.000 0.464 330 L N -0.975 120.199 121.223 -0.082 0.000 2.056 330 L HA 0.036 4.375 4.340 -0.000 0.000 0.207 330 L C 1.317 178.168 176.870 -0.031 0.000 1.078 330 L CA 0.573 55.367 54.840 -0.077 0.000 0.749 330 L CB -0.066 41.904 42.059 -0.149 0.000 0.901 330 L HN 0.165 nan 8.230 nan 0.000 0.433 331 M N -1.386 118.201 119.600 -0.022 0.000 2.365 331 M HA 0.308 4.788 4.480 -0.000 0.000 0.288 331 M C -1.469 175.058 176.300 0.378 0.000 1.152 331 M CA -0.140 55.258 55.300 0.162 0.000 0.948 331 M CB 2.408 35.145 32.600 0.227 0.000 1.729 331 M HN -0.240 nan 8.290 nan 0.000 0.487 332 T N 1.383 116.114 114.554 0.296 0.000 2.932 332 T HA 0.386 4.736 4.350 -0.000 0.000 0.318 332 T C -1.524 173.267 174.700 0.151 0.000 1.265 332 T CA -0.375 61.898 62.100 0.287 0.000 1.036 332 T CB 1.850 70.850 68.868 0.220 0.000 1.209 332 T HN 0.668 nan 8.240 nan 0.000 0.484 333 S N 3.308 119.057 115.700 0.082 0.000 2.411 333 S HA 0.291 4.761 4.470 -0.000 0.000 0.304 333 S C 1.439 176.056 174.600 0.028 0.000 1.098 333 S CA -0.645 57.572 58.200 0.029 0.000 1.068 333 S CB -0.171 63.012 63.200 -0.029 0.000 1.032 333 S HN 0.545 nan 8.310 nan 0.000 0.511 334 V N 5.040 124.976 119.914 0.035 0.000 2.427 334 V HA 0.058 4.178 4.120 -0.000 0.000 0.248 334 V C 0.689 176.792 176.094 0.015 0.000 1.051 334 V CA 1.133 63.451 62.300 0.029 0.000 1.048 334 V CB -0.449 31.393 31.823 0.031 0.000 0.666 334 V HN 0.739 nan 8.190 nan 0.000 0.456 335 L N 0.136 121.365 121.223 0.009 0.000 2.446 335 L HA 0.765 5.105 4.340 -0.000 0.000 0.268 335 L C -0.075 176.791 176.870 -0.006 0.000 0.975 335 L CA -0.525 54.316 54.840 0.001 0.000 0.848 335 L CB 0.992 43.053 42.059 0.003 0.000 1.225 335 L HN 0.035 nan 8.230 nan 0.000 0.410 336 A N 5.658 128.469 122.820 -0.015 0.000 2.425 336 A HA 0.605 4.925 4.320 -0.000 0.000 0.242 336 A C -2.226 175.346 177.584 -0.020 0.000 1.077 336 A CA -0.934 51.088 52.037 -0.024 0.000 0.781 336 A CB -0.721 18.259 19.000 -0.033 0.000 1.020 336 A HN 0.674 nan 8.150 nan 0.000 0.494 337 P HA 0.071 nan 4.420 nan 0.000 0.257 337 P C -0.354 176.935 177.300 -0.017 0.000 1.162 337 P CA 1.025 64.114 63.100 -0.019 0.000 0.762 337 P CB 0.275 31.961 31.700 -0.024 0.000 0.753 338 S N 1.374 117.066 115.700 -0.013 0.000 2.588 338 S HA 0.719 5.189 4.470 -0.000 0.000 0.269 338 S C 0.082 174.676 174.600 -0.009 0.000 1.157 338 S CA -0.761 57.432 58.200 -0.012 0.000 0.824 338 S CB 1.158 64.352 63.200 -0.010 0.000 1.126 338 S HN 0.464 nan 8.310 nan 0.000 0.464 339 G N 0.000 108.795 108.800 -0.009 0.000 5.446 339 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 339 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 339 G CA 0.000 45.096 45.100 -0.007 0.000 0.502 339 G HN 0.000 nan 8.290 nan 0.000 0.925