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 1y8r_1_D DATA FIRST_RESID 9 DATA SEQUENCE GGISEEEAAQ YDRQIRLWGL EAQKRLRASR VLLVGLKGLG AEIAKNLILA DATA SEQUENCE GVKGLTMLDH EQVTPEDPGA QFLIRTGSVG RNRAEASLER AQNLNPMVDV DATA SEQUENCE KVDTEDIEKK PESFFTQFDA VCLTCCSRDV IVKVDQICHK NSIKFFTGDV DATA SEQUENCE FGYHGYTFAN LGEHEFVEEX XXXXXXXXXX XXXXXXXXXX XXXXXTTMVK DATA SEQUENCE KKVVFCPVKE ALEVDWSSEK AKAALKRTTS DYFLLQVLLK FRTDKGRDPS DATA SEQUENCE SDTYEEDSEL LLQIRNDVLD SLGISPDLLP EDFVRYCFSE MAPVCAVVGG DATA SEQUENCE ILAQEIVKAL SQRDPPHNNF FFFDGMKGNG IVECLGP 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 9 G C 0.000 174.916 174.900 0.027 0.000 0.946 9 G CA 0.000 45.117 45.100 0.029 0.000 0.502 10 G N 1.463 110.280 108.800 0.029 0.000 4.644 10 G HA2 0.535 4.495 3.960 -0.001 0.000 0.307 10 G HA3 0.535 4.495 3.960 -0.001 0.000 0.307 10 G C 0.310 175.232 174.900 0.036 0.000 1.331 10 G CA -0.228 44.888 45.100 0.026 0.000 1.059 10 G HN 1.139 nan 8.290 nan 0.000 0.590 11 I N -2.094 118.504 120.570 0.046 0.000 2.740 11 I HA 0.735 4.905 4.170 -0.001 0.000 0.303 11 I C 0.534 176.681 176.117 0.051 0.000 1.044 11 I CA -1.065 60.272 61.300 0.063 0.000 1.064 11 I CB 2.018 40.077 38.000 0.099 0.000 1.249 11 I HN 0.063 nan 8.210 nan 0.000 0.433 12 S N 2.679 118.408 115.700 0.048 0.000 2.658 12 S HA 0.127 4.597 4.470 -0.001 0.000 0.249 12 S C 0.734 175.347 174.600 0.021 0.000 1.363 12 S CA -0.075 58.142 58.200 0.028 0.000 0.964 12 S CB 0.484 63.696 63.200 0.019 0.000 0.973 12 S HN 0.794 nan 8.310 nan 0.000 0.588 13 E N 0.175 120.378 120.200 0.005 0.000 2.230 13 E HA -0.050 4.299 4.350 -0.001 0.000 0.192 13 E C 1.985 178.573 176.600 -0.021 0.000 0.987 13 E CA 0.794 57.193 56.400 -0.003 0.000 0.841 13 E CB -0.267 29.430 29.700 -0.006 0.000 0.783 13 E HN 0.889 nan 8.360 nan 0.000 0.481 14 E N 1.377 121.557 120.200 -0.033 0.000 2.107 14 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 14 E C 1.609 178.134 176.600 -0.125 0.000 0.982 14 E CA 0.822 57.180 56.400 -0.069 0.000 0.809 14 E CB 0.173 29.835 29.700 -0.064 0.000 0.756 14 E HN 0.220 nan 8.360 nan 0.000 0.459 15 E N 0.339 120.483 120.200 -0.094 0.000 2.072 15 E HA -0.159 4.191 4.350 -0.001 0.000 0.191 15 E C 2.070 178.643 176.600 -0.046 0.000 0.985 15 E CA 0.912 57.229 56.400 -0.137 0.000 0.801 15 E CB -0.136 29.637 29.700 0.121 0.000 0.750 15 E HN 0.355 nan 8.360 nan 0.000 0.452 16 A N 1.201 124.041 122.820 0.033 0.000 2.019 16 A HA -0.048 4.272 4.320 -0.001 0.000 0.219 16 A C 2.258 179.847 177.584 0.008 0.000 1.164 16 A CA 1.547 53.619 52.037 0.058 0.000 0.644 16 A CB -0.330 18.696 19.000 0.043 0.000 0.805 16 A HN 0.278 nan 8.150 nan 0.000 0.449 17 A N -0.425 122.367 122.820 -0.046 0.000 2.030 17 A HA 0.030 4.350 4.320 -0.001 0.000 0.215 17 A C 2.010 179.535 177.584 -0.099 0.000 1.164 17 A CA 1.214 53.216 52.037 -0.059 0.000 0.697 17 A CB -0.272 18.693 19.000 -0.058 0.000 0.827 17 A HN 0.719 nan 8.150 nan 0.000 0.457 18 Q N -2.483 117.198 119.800 -0.198 0.000 2.319 18 Q HA 0.164 4.503 4.340 -0.001 0.000 0.209 18 Q C 0.614 176.462 176.000 -0.254 0.000 0.884 18 Q CA 0.347 55.991 55.803 -0.265 0.000 0.938 18 Q CB -0.188 28.320 28.738 -0.383 0.000 1.098 18 Q HN 0.716 nan 8.270 nan 0.000 0.517 19 Y N 0.262 120.556 120.300 -0.009 0.000 2.481 19 Y HA 0.106 4.655 4.550 -0.001 0.000 0.247 19 Y C 1.641 177.510 175.900 -0.053 0.000 1.151 19 Y CA -0.462 57.629 58.100 -0.015 0.000 1.238 19 Y CB 0.636 39.116 38.460 0.035 0.000 1.179 19 Y HN 0.258 nan 8.280 nan 0.000 0.524 20 D N 1.460 121.902 120.400 0.069 0.000 2.177 20 D HA -0.253 4.386 4.640 -0.001 0.000 0.189 20 D C 1.870 178.149 176.300 -0.035 0.000 1.002 20 D CA 1.690 55.699 54.000 0.014 0.000 0.845 20 D CB 0.246 41.041 40.800 -0.009 0.000 0.960 20 D HN 0.188 nan 8.370 nan 0.000 0.447 21 R N 0.246 120.715 120.500 -0.052 0.000 2.119 21 R HA -0.201 4.138 4.340 -0.001 0.000 0.246 21 R C 2.439 178.622 176.300 -0.195 0.000 1.146 21 R CA 1.906 57.947 56.100 -0.100 0.000 0.962 21 R CB -0.943 29.306 30.300 -0.085 0.000 0.863 21 R HN 0.679 nan 8.270 nan 0.000 0.442 22 Q N -0.390 119.258 119.800 -0.252 0.000 2.354 22 Q HA 0.075 4.414 4.340 -0.001 0.000 0.203 22 Q C 2.067 177.660 176.000 -0.678 0.000 0.933 22 Q CA 0.590 56.033 55.803 -0.600 0.000 0.901 22 Q CB -0.154 28.142 28.738 -0.737 0.000 1.007 22 Q HN 0.277 nan 8.270 nan 0.000 0.495 23 I N 1.257 121.664 120.570 -0.272 0.000 2.286 23 I HA -0.209 3.961 4.170 -0.001 0.000 0.248 23 I C 2.218 178.254 176.117 -0.135 0.000 1.115 23 I CA 1.086 62.313 61.300 -0.122 0.000 1.392 23 I CB -0.128 37.889 38.000 0.028 0.000 1.065 23 I HN 0.199 nan 8.210 nan 0.000 0.418 24 R N -0.033 120.384 120.500 -0.138 0.000 2.341 24 R HA -0.139 4.201 4.340 -0.001 0.000 0.213 24 R C 1.728 177.954 176.300 -0.122 0.000 1.082 24 R CA 0.738 56.779 56.100 -0.099 0.000 1.017 24 R CB -0.076 30.174 30.300 -0.084 0.000 0.860 24 R HN 0.301 nan 8.270 nan 0.000 0.473 25 L N -0.603 120.479 121.223 -0.235 0.000 2.327 25 L HA 0.066 4.406 4.340 -0.001 0.000 0.192 25 L C 1.149 177.987 176.870 -0.054 0.000 1.158 25 L CA 0.930 55.647 54.840 -0.206 0.000 0.813 25 L CB -0.570 41.266 42.059 -0.371 0.000 1.021 25 L HN 0.195 nan 8.230 nan 0.000 0.481 26 W N 0.959 122.249 121.300 -0.017 0.000 3.345 26 W HA 0.653 5.312 4.660 -0.001 0.000 0.282 26 W C 0.635 177.147 176.519 -0.013 0.000 1.302 26 W CA -0.785 56.549 57.345 -0.018 0.000 1.724 26 W CB -1.619 27.822 29.460 -0.033 0.000 1.104 26 W HN 0.465 nan 8.180 nan 0.000 0.694 27 G N 0.658 109.616 108.800 0.263 0.000 2.733 27 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.686 27 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.686 27 G C 0.295 175.342 174.900 0.244 0.000 1.373 27 G CA -0.264 44.957 45.100 0.201 0.000 0.838 27 G HN 0.468 nan 8.290 nan 0.000 0.588 28 L N 0.233 121.540 121.223 0.139 0.000 1.970 28 L HA -0.095 4.244 4.340 -0.001 0.000 0.212 28 L C 2.939 179.871 176.870 0.103 0.000 1.071 28 L CA 2.481 57.393 54.840 0.121 0.000 0.751 28 L CB -0.337 41.768 42.059 0.077 0.000 0.889 28 L HN 0.819 nan 8.230 nan 0.000 0.432 29 E N 0.094 120.337 120.200 0.071 0.000 2.086 29 E HA -0.290 4.060 4.350 -0.001 0.000 0.200 29 E C 2.099 178.700 176.600 0.001 0.000 1.012 29 E CA 1.558 57.978 56.400 0.033 0.000 0.812 29 E CB -0.410 29.304 29.700 0.024 0.000 0.743 29 E HN 0.620 nan 8.360 nan 0.000 0.453 30 A N 1.042 123.863 122.820 0.003 0.000 1.917 30 A HA -0.293 4.026 4.320 -0.001 0.000 0.219 30 A C 2.193 179.637 177.584 -0.233 0.000 1.182 30 A CA 2.222 54.172 52.037 -0.145 0.000 0.633 30 A CB -0.584 18.296 19.000 -0.201 0.000 0.819 30 A HN 0.228 nan 8.150 nan 0.000 0.448 31 Q N 0.022 119.795 119.800 -0.044 0.000 2.084 31 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 31 Q C 1.953 177.914 176.000 -0.065 0.000 0.978 31 Q CA 2.196 57.993 55.803 -0.009 0.000 0.844 31 Q CB -0.288 28.560 28.738 0.184 0.000 0.898 31 Q HN 0.669 nan 8.270 nan 0.000 0.426 32 K N -0.235 120.153 120.400 -0.021 0.000 2.044 32 K HA -0.180 4.140 4.320 -0.001 0.000 0.210 32 K C 2.269 178.838 176.600 -0.051 0.000 1.049 32 K CA 1.701 57.976 56.287 -0.020 0.000 0.927 32 K CB -0.167 32.332 32.500 -0.001 0.000 0.713 32 K HN 0.181 nan 8.250 nan 0.000 0.443 33 R N 0.502 120.957 120.500 -0.075 0.000 2.083 33 R HA -0.151 4.189 4.340 -0.001 0.000 0.237 33 R C 2.352 178.589 176.300 -0.106 0.000 1.137 33 R CA 1.136 57.185 56.100 -0.085 0.000 0.951 33 R CB -0.444 29.796 30.300 -0.100 0.000 0.851 33 R HN 0.071 nan 8.270 nan 0.000 0.434 34 L N 1.069 122.195 121.223 -0.162 0.000 2.012 34 L HA -0.186 4.153 4.340 -0.001 0.000 0.210 34 L C 2.404 179.206 176.870 -0.113 0.000 1.073 34 L CA 1.729 56.461 54.840 -0.180 0.000 0.748 34 L CB -0.428 41.463 42.059 -0.280 0.000 0.891 34 L HN 0.037 nan 8.230 nan 0.000 0.431 35 R N -0.709 119.737 120.500 -0.090 0.000 2.261 35 R HA -0.123 4.216 4.340 -0.001 0.000 0.236 35 R C 1.369 177.655 176.300 -0.024 0.000 1.141 35 R CA 1.218 57.294 56.100 -0.041 0.000 1.001 35 R CB -0.141 30.152 30.300 -0.011 0.000 0.866 35 R HN 0.422 nan 8.270 nan 0.000 0.468 36 A N -0.563 122.236 122.820 -0.036 0.000 2.503 36 A HA 0.315 4.635 4.320 -0.001 0.000 0.263 36 A C -0.313 177.254 177.584 -0.028 0.000 1.258 36 A CA -0.400 51.621 52.037 -0.026 0.000 0.936 36 A CB 0.566 19.550 19.000 -0.026 0.000 1.070 36 A HN 0.172 nan 8.150 nan 0.000 0.522 37 S N 0.140 115.820 115.700 -0.033 0.000 2.509 37 S HA 0.585 5.055 4.470 -0.001 0.000 0.297 37 S C -0.098 174.504 174.600 0.003 0.000 1.118 37 S CA -0.607 57.580 58.200 -0.021 0.000 1.074 37 S CB 1.545 64.720 63.200 -0.041 0.000 1.038 37 S HN 0.536 nan 8.310 nan 0.000 0.498 38 R N 2.202 122.725 120.500 0.038 0.000 2.437 38 R HA 0.637 4.977 4.340 -0.001 0.000 0.310 38 R C -1.603 174.799 176.300 0.170 0.000 0.955 38 R CA -0.388 55.768 56.100 0.095 0.000 0.851 38 R CB 0.802 31.147 30.300 0.075 0.000 1.161 38 R HN 0.479 nan 8.270 nan 0.000 0.446 39 V N 5.280 125.263 119.914 0.115 0.000 2.667 39 V HA 0.423 4.543 4.120 -0.001 0.000 0.308 39 V C -0.497 175.511 176.094 -0.144 0.000 1.048 39 V CA -0.980 61.330 62.300 0.017 0.000 0.928 39 V CB 1.879 33.672 31.823 -0.049 0.000 1.004 39 V HN 0.601 nan 8.190 nan 0.000 0.444 40 L N 5.609 126.579 121.223 -0.422 0.000 2.298 40 L HA 0.630 4.969 4.340 -0.001 0.000 0.284 40 L C -1.379 175.283 176.870 -0.347 0.000 1.013 40 L CA -0.517 53.869 54.840 -0.757 0.000 0.824 40 L CB 1.347 42.472 42.059 -1.556 0.000 1.221 40 L HN 0.651 nan 8.230 nan 0.000 0.418 41 L N 6.461 127.544 121.223 -0.232 0.000 2.325 41 L HA 0.552 4.891 4.340 -0.001 0.000 0.281 41 L C -1.067 175.749 176.870 -0.090 0.000 1.004 41 L CA -0.257 54.500 54.840 -0.138 0.000 0.823 41 L CB 1.836 43.826 42.059 -0.115 0.000 1.236 41 L HN 0.355 nan 8.230 nan 0.000 0.415 42 V N 4.464 124.348 119.914 -0.051 0.000 2.483 42 V HA 0.861 4.981 4.120 -0.001 0.000 0.295 42 V C 0.408 176.503 176.094 0.001 0.000 1.035 42 V CA -0.005 62.291 62.300 -0.007 0.000 0.896 42 V CB 1.164 33.012 31.823 0.042 0.000 0.986 42 V HN 1.037 nan 8.190 nan 0.000 0.447 43 G N 4.925 113.729 108.800 0.007 0.000 2.860 43 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.547 43 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.547 43 G C -0.831 174.060 174.900 -0.016 0.000 1.103 43 G CA -0.866 44.241 45.100 0.011 0.000 1.126 43 G HN 0.496 nan 8.290 nan 0.000 0.490 44 L N 2.748 123.959 121.223 -0.020 0.000 2.556 44 L HA 0.405 4.745 4.340 -0.001 0.000 0.245 44 L C 1.015 177.857 176.870 -0.047 0.000 1.174 44 L CA 0.512 55.324 54.840 -0.048 0.000 1.117 44 L CB -0.104 41.920 42.059 -0.058 0.000 1.409 44 L HN 0.613 nan 8.230 nan 0.000 0.411 45 K N -0.392 119.985 120.400 -0.038 0.000 1.841 45 K HA 0.488 4.807 4.320 -0.001 0.000 0.259 45 K C 1.227 177.805 176.600 -0.036 0.000 0.999 45 K CA -0.156 56.115 56.287 -0.026 0.000 1.053 45 K CB 0.327 32.831 32.500 0.007 0.000 2.249 45 K HN 0.200 nan 8.250 nan 0.000 0.894 46 G N 1.508 110.304 108.800 -0.007 0.000 2.628 46 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.217 46 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.217 46 G C 1.321 176.222 174.900 0.001 0.000 1.240 46 G CA 1.344 46.450 45.100 0.010 0.000 0.792 46 G HN 0.295 nan 8.290 nan 0.000 0.593 47 L N 1.761 122.971 121.223 -0.022 0.000 2.083 47 L HA 0.150 4.489 4.340 -0.001 0.000 0.209 47 L C 2.821 179.660 176.870 -0.052 0.000 1.083 47 L CA 2.283 57.097 54.840 -0.043 0.000 0.752 47 L CB -1.028 40.985 42.059 -0.078 0.000 0.899 47 L HN 0.215 nan 8.230 nan 0.000 0.433 48 G N -0.888 107.878 108.800 -0.055 0.000 2.459 48 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.217 48 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.217 48 G C 1.604 176.451 174.900 -0.088 0.000 1.183 48 G CA 0.946 46.004 45.100 -0.070 0.000 0.776 48 G HN 0.624 nan 8.290 nan 0.000 0.552 49 A N 0.407 123.155 122.820 -0.120 0.000 1.902 49 A HA -0.012 4.308 4.320 -0.001 0.000 0.217 49 A C 2.245 179.796 177.584 -0.055 0.000 1.181 49 A CA 2.004 53.915 52.037 -0.211 0.000 0.623 49 A CB -0.386 18.311 19.000 -0.506 0.000 0.818 49 A HN 0.286 nan 8.150 nan 0.000 0.443 50 E N 0.152 120.389 120.200 0.062 0.000 2.048 50 E HA -0.224 4.125 4.350 -0.001 0.000 0.202 50 E C 1.989 178.612 176.600 0.039 0.000 1.021 50 E CA 1.562 58.040 56.400 0.132 0.000 0.825 50 E CB -0.572 29.173 29.700 0.074 0.000 0.756 50 E HN 0.717 nan 8.360 nan 0.000 0.454 51 I N 1.028 121.579 120.570 -0.031 0.000 2.163 51 I HA -0.323 3.846 4.170 -0.001 0.000 0.243 51 I C 2.530 178.612 176.117 -0.059 0.000 1.085 51 I CA 1.191 62.445 61.300 -0.076 0.000 1.347 51 I CB -0.455 37.472 38.000 -0.123 0.000 1.044 51 I HN 0.033 nan 8.210 nan 0.000 0.408 52 A N 0.979 123.767 122.820 -0.054 0.000 1.869 52 A HA -0.322 3.998 4.320 -0.001 0.000 0.218 52 A C 2.426 180.008 177.584 -0.003 0.000 1.203 52 A CA 2.312 54.322 52.037 -0.045 0.000 0.638 52 A CB -0.767 18.193 19.000 -0.066 0.000 0.831 52 A HN 0.342 nan 8.150 nan 0.000 0.450 53 K N -0.345 120.084 120.400 0.047 0.000 2.034 53 K HA -0.262 4.057 4.320 -0.001 0.000 0.214 53 K C 1.758 178.396 176.600 0.063 0.000 1.051 53 K CA 2.162 58.513 56.287 0.106 0.000 0.931 53 K CB -0.531 32.121 32.500 0.252 0.000 0.715 53 K HN 0.487 nan 8.250 nan 0.000 0.446 54 N N 1.166 119.888 118.700 0.037 0.000 2.069 54 N HA -0.163 4.577 4.740 -0.001 0.000 0.191 54 N C 2.042 177.555 175.510 0.006 0.000 1.031 54 N CA 1.271 54.329 53.050 0.013 0.000 0.852 54 N CB -0.456 38.018 38.487 -0.022 0.000 1.018 54 N HN 0.234 nan 8.380 nan 0.000 0.423 55 L N 0.502 121.710 121.223 -0.025 0.000 2.056 55 L HA -0.046 4.293 4.340 -0.001 0.000 0.207 55 L C 2.178 179.047 176.870 -0.002 0.000 1.078 55 L CA 0.745 55.562 54.840 -0.039 0.000 0.749 55 L CB -0.363 41.651 42.059 -0.075 0.000 0.901 55 L HN 0.098 nan 8.230 nan 0.000 0.433 56 I N -0.206 120.374 120.570 0.016 0.000 2.208 56 I HA -0.334 3.836 4.170 -0.001 0.000 0.245 56 I C 2.418 178.585 176.117 0.082 0.000 1.097 56 I CA 1.421 62.747 61.300 0.042 0.000 1.363 56 I CB -0.219 37.806 38.000 0.042 0.000 1.051 56 I HN 0.223 nan 8.210 nan 0.000 0.413 57 L N 0.298 121.573 121.223 0.087 0.000 2.093 57 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 57 L C 2.852 179.823 176.870 0.168 0.000 1.085 57 L CA 1.087 56.005 54.840 0.131 0.000 0.755 57 L CB -0.748 41.370 42.059 0.099 0.000 0.904 57 L HN 0.240 nan 8.230 nan 0.000 0.435 58 A N -0.024 122.859 122.820 0.105 0.000 1.986 58 A HA -0.078 4.241 4.320 -0.001 0.000 0.220 58 A C 1.724 179.276 177.584 -0.052 0.000 1.171 58 A CA 1.643 53.740 52.037 0.100 0.000 0.640 58 A CB -0.695 18.332 19.000 0.046 0.000 0.811 58 A HN 0.605 nan 8.150 nan 0.000 0.451 59 G N -1.612 107.168 108.800 -0.032 0.000 2.181 59 G HA2 0.051 4.010 3.960 -0.001 0.000 0.152 59 G HA3 0.051 4.010 3.960 -0.001 0.000 0.152 59 G C 0.112 174.972 174.900 -0.068 0.000 1.026 59 G CA 0.103 45.143 45.100 -0.100 0.000 0.699 59 G HN 1.559 nan 8.290 nan 0.000 0.497 60 V N -1.516 118.376 119.914 -0.036 0.000 3.051 60 V HA 0.494 4.614 4.120 -0.001 0.000 0.306 60 V C 1.928 178.021 176.094 -0.000 0.000 1.083 60 V CA 0.653 62.931 62.300 -0.037 0.000 1.104 60 V CB 1.346 33.148 31.823 -0.034 0.000 1.027 60 V HN 0.362 nan 8.190 nan 0.000 0.483 61 K N 2.159 122.557 120.400 -0.004 0.000 2.032 61 K HA 0.070 4.389 4.320 -0.001 0.000 0.209 61 K C 0.752 177.366 176.600 0.022 0.000 1.048 61 K CA 1.612 57.906 56.287 0.011 0.000 0.927 61 K CB -0.287 32.214 32.500 0.002 0.000 0.712 61 K HN 1.134 nan 8.250 nan 0.000 0.441 62 G N 0.045 108.861 108.800 0.026 0.000 2.667 62 G HA2 0.469 4.428 3.960 -0.001 0.000 0.294 62 G HA3 0.469 4.428 3.960 -0.001 0.000 0.294 62 G C -2.325 172.606 174.900 0.052 0.000 1.467 62 G CA -0.781 44.342 45.100 0.039 0.000 0.852 62 G HN 0.153 nan 8.290 nan 0.000 0.521 63 L N 0.135 121.386 121.223 0.046 0.000 2.354 63 L HA 0.916 5.256 4.340 -0.001 0.000 0.264 63 L C -0.423 176.476 176.870 0.048 0.000 1.008 63 L CA -0.360 54.498 54.840 0.029 0.000 0.819 63 L CB 2.725 44.781 42.059 -0.004 0.000 1.339 63 L HN 0.518 nan 8.230 nan 0.000 0.420 64 T N 4.840 119.410 114.554 0.026 0.000 2.963 64 T HA 0.470 4.819 4.350 -0.001 0.000 0.328 64 T C -0.436 174.253 174.700 -0.018 0.000 1.048 64 T CA -0.313 61.819 62.100 0.053 0.000 1.033 64 T CB 0.615 69.594 68.868 0.185 0.000 1.010 64 T HN 0.486 nan 8.240 nan 0.000 0.469 65 M N 3.815 123.410 119.600 -0.008 0.000 2.162 65 M HA 0.442 4.921 4.480 -0.001 0.000 0.356 65 M C -0.469 175.828 176.300 -0.006 0.000 1.303 65 M CA -0.343 54.940 55.300 -0.027 0.000 1.116 65 M CB 0.837 33.417 32.600 -0.033 0.000 1.632 65 M HN 0.409 nan 8.290 nan 0.000 0.469 66 L N 3.923 125.139 121.223 -0.012 0.000 2.376 66 L HA 0.624 4.964 4.340 -0.001 0.000 0.275 66 L C -1.595 175.281 176.870 0.010 0.000 0.987 66 L CA -0.247 54.597 54.840 0.007 0.000 0.828 66 L CB 1.281 43.351 42.059 0.018 0.000 1.249 66 L HN 0.599 nan 8.230 nan 0.000 0.409 67 D N 2.086 122.496 120.400 0.017 0.000 2.891 67 D HA 0.118 4.758 4.640 -0.001 0.000 0.224 67 D C -0.043 176.288 176.300 0.052 0.000 1.321 67 D CA -0.262 53.760 54.000 0.037 0.000 0.929 67 D CB 1.249 42.057 40.800 0.014 0.000 1.551 67 D HN 0.667 nan 8.370 nan 0.000 0.574 68 H N 3.057 122.122 119.070 -0.008 0.000 2.502 68 H HA 0.068 4.623 4.556 -0.001 0.000 0.283 68 H C -0.137 175.190 175.328 -0.002 0.000 1.015 68 H CA 0.662 56.705 56.048 -0.010 0.000 1.298 68 H CB 0.772 30.529 29.762 -0.009 0.000 1.411 68 H HN 0.401 nan 8.280 nan 0.000 0.556 69 E N 1.491 121.748 120.200 0.094 0.000 2.428 69 E HA 0.008 4.358 4.350 -0.001 0.000 0.257 69 E C 0.431 177.016 176.600 -0.025 0.000 1.197 69 E CA 0.054 56.487 56.400 0.054 0.000 0.974 69 E CB 0.736 30.479 29.700 0.071 0.000 0.976 69 E HN 0.440 nan 8.360 nan 0.000 0.463 70 Q N -0.059 119.734 119.800 -0.013 0.000 2.195 70 Q HA 0.365 4.705 4.340 -0.001 0.000 0.250 70 Q C -0.402 175.593 176.000 -0.007 0.000 0.988 70 Q CA -0.931 54.857 55.803 -0.025 0.000 0.911 70 Q CB 1.259 29.985 28.738 -0.020 0.000 1.258 70 Q HN 0.196 nan 8.270 nan 0.000 0.475 71 V N 2.070 121.977 119.914 -0.011 0.000 2.370 71 V HA 0.084 4.203 4.120 -0.001 0.000 0.257 71 V C 0.877 176.975 176.094 0.005 0.000 1.064 71 V CA -0.306 61.992 62.300 -0.004 0.000 0.975 71 V CB -0.367 31.450 31.823 -0.011 0.000 1.067 71 V HN 0.853 nan 8.190 nan 0.000 0.485 72 T N 3.472 118.035 114.554 0.015 0.000 2.802 72 T HA 0.192 4.541 4.350 -0.001 0.000 0.305 72 T C -1.590 173.122 174.700 0.021 0.000 1.053 72 T CA -1.403 60.711 62.100 0.022 0.000 1.058 72 T CB 0.936 69.825 68.868 0.034 0.000 0.988 72 T HN 0.395 nan 8.240 nan 0.000 0.539 73 P HA 0.053 nan 4.420 nan 0.000 0.231 73 P C 0.356 177.673 177.300 0.027 0.000 1.158 73 P CA 0.685 63.798 63.100 0.023 0.000 0.763 73 P CB 0.017 31.732 31.700 0.024 0.000 0.805 74 E N -1.894 118.326 120.200 0.033 0.000 2.548 74 E HA 0.039 4.388 4.350 -0.001 0.000 0.206 74 E C 0.777 177.399 176.600 0.036 0.000 1.005 74 E CA 0.102 56.525 56.400 0.038 0.000 0.951 74 E CB -0.307 29.422 29.700 0.049 0.000 1.035 74 E HN 0.117 nan 8.360 nan 0.000 0.470 75 D N 0.789 121.206 120.400 0.028 0.000 2.149 75 D HA -0.040 4.599 4.640 -0.001 0.000 0.206 75 D C -0.701 175.608 176.300 0.015 0.000 0.967 75 D CA 0.666 54.678 54.000 0.020 0.000 0.848 75 D CB -1.220 39.586 40.800 0.009 0.000 0.998 75 D HN 0.171 nan 8.370 nan 0.000 0.474 76 P HA -0.092 nan 4.420 nan 0.000 0.219 76 P C 1.571 178.892 177.300 0.035 0.000 1.146 76 P CA 1.341 64.451 63.100 0.017 0.000 0.808 76 P CB -0.119 31.591 31.700 0.015 0.000 0.779 77 G N 0.203 109.024 108.800 0.036 0.000 2.443 77 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.219 77 G HA3 -0.062 3.897 3.960 -0.001 0.000 0.219 77 G C 1.458 176.392 174.900 0.055 0.000 1.131 77 G CA 0.799 45.925 45.100 0.044 0.000 0.775 77 G HN 0.440 nan 8.290 nan 0.000 0.547 78 A N -1.628 121.225 122.820 0.055 0.000 2.469 78 A HA 0.436 4.756 4.320 -0.001 0.000 0.245 78 A C 0.827 178.460 177.584 0.080 0.000 1.221 78 A CA -0.037 52.042 52.037 0.069 0.000 0.946 78 A CB 0.452 19.485 19.000 0.055 0.000 1.049 78 A HN 0.213 nan 8.150 nan 0.000 0.529 79 Q N 0.133 119.961 119.800 0.047 0.000 2.341 79 Q HA 0.397 4.737 4.340 -0.001 0.000 0.268 79 Q C -0.470 175.525 176.000 -0.009 0.000 1.013 79 Q CA -0.570 55.213 55.803 -0.033 0.000 0.798 79 Q CB 1.097 29.787 28.738 -0.079 0.000 1.253 79 Q HN 0.560 nan 8.270 nan 0.000 0.457 80 F N 1.758 121.705 119.950 -0.005 0.000 2.732 80 F HA 0.248 4.775 4.527 -0.001 0.000 0.303 80 F C 0.470 176.267 175.800 -0.005 0.000 1.110 80 F CA -0.005 57.992 58.000 -0.005 0.000 1.355 80 F CB 0.093 39.088 39.000 -0.007 0.000 1.081 80 F HN 0.362 nan 8.300 nan 0.000 0.565 81 L N 0.307 121.283 121.223 -0.412 0.000 2.575 81 L HA 0.340 4.679 4.340 -0.001 0.000 0.228 81 L C 0.696 177.488 176.870 -0.130 0.000 1.075 81 L CA -0.021 54.648 54.840 -0.285 0.000 0.867 81 L CB 0.307 42.119 42.059 -0.412 0.000 1.097 81 L HN 0.036 nan 8.230 nan 0.000 0.485 82 I N 1.272 121.775 120.570 -0.111 0.000 2.416 82 I HA 0.077 4.247 4.170 -0.001 0.000 0.288 82 I C 0.248 176.352 176.117 -0.022 0.000 1.051 82 I CA -0.274 60.992 61.300 -0.058 0.000 1.375 82 I CB 0.686 38.656 38.000 -0.050 0.000 1.407 82 I HN 0.118 nan 8.210 nan 0.000 0.516 83 R N 3.839 124.330 120.500 -0.015 0.000 2.594 83 R HA 0.278 4.618 4.340 -0.001 0.000 0.272 83 R C -0.093 176.208 176.300 0.002 0.000 1.074 83 R CA -0.540 55.559 56.100 -0.001 0.000 1.105 83 R CB -0.025 30.274 30.300 -0.002 0.000 1.008 83 R HN 0.478 nan 8.270 nan 0.000 0.472 84 T N 1.539 116.098 114.554 0.008 0.000 2.928 84 T HA 0.258 4.607 4.350 -0.001 0.000 0.305 84 T C 1.194 175.897 174.700 0.005 0.000 1.035 84 T CA 1.069 63.175 62.100 0.009 0.000 1.145 84 T CB 0.815 69.690 68.868 0.012 0.000 0.963 84 T HN 0.875 nan 8.240 nan 0.000 0.545 85 G N 2.074 110.877 108.800 0.005 0.000 2.142 85 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.225 85 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.225 85 G C 0.664 175.564 174.900 -0.001 0.000 1.015 85 G CA 0.105 45.206 45.100 0.003 0.000 0.716 85 G HN 0.680 nan 8.290 nan 0.000 0.508 86 S N -0.892 114.806 115.700 -0.002 0.000 2.539 86 S HA 0.286 4.756 4.470 -0.001 0.000 0.221 86 S C 1.100 175.696 174.600 -0.007 0.000 0.987 86 S CA 0.258 58.454 58.200 -0.007 0.000 0.929 86 S CB 0.916 64.109 63.200 -0.012 0.000 0.832 86 S HN 0.612 nan 8.310 nan 0.000 0.492 87 V N 2.562 122.475 119.914 -0.002 0.000 2.475 87 V HA 0.362 4.481 4.120 -0.001 0.000 0.292 87 V C 1.493 177.585 176.094 -0.002 0.000 1.003 87 V CA 1.062 63.363 62.300 0.001 0.000 1.120 87 V CB -0.440 31.386 31.823 0.006 0.000 0.937 87 V HN 0.612 nan 8.190 nan 0.000 0.476 88 G N 4.087 112.884 108.800 -0.005 0.000 2.284 88 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.216 88 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.216 88 G C 0.558 175.447 174.900 -0.018 0.000 1.009 88 G CA 0.257 45.351 45.100 -0.009 0.000 0.625 88 G HN 0.726 nan 8.290 nan 0.000 0.501 89 R N 1.063 121.552 120.500 -0.018 0.000 2.783 89 R HA 0.357 4.697 4.340 -0.001 0.000 0.276 89 R C 0.532 176.811 176.300 -0.034 0.000 1.223 89 R CA 0.013 56.098 56.100 -0.025 0.000 1.173 89 R CB 0.068 30.356 30.300 -0.020 0.000 1.157 89 R HN 0.290 nan 8.270 nan 0.000 0.600 90 N N 0.739 119.415 118.700 -0.041 0.000 2.458 90 N HA -0.025 4.714 4.740 -0.001 0.000 0.270 90 N C 0.597 176.082 175.510 -0.041 0.000 1.102 90 N CA 0.126 53.145 53.050 -0.051 0.000 0.967 90 N CB 1.041 39.493 38.487 -0.058 0.000 1.078 90 N HN 0.495 nan 8.380 nan 0.000 0.471 91 R N 3.431 123.908 120.500 -0.039 0.000 2.096 91 R HA -0.192 4.148 4.340 -0.001 0.000 0.240 91 R C 1.881 178.157 176.300 -0.039 0.000 1.139 91 R CA 2.271 58.351 56.100 -0.033 0.000 0.952 91 R CB -0.231 30.055 30.300 -0.023 0.000 0.854 91 R HN 0.745 nan 8.270 nan 0.000 0.436 92 A N 0.505 123.304 122.820 -0.035 0.000 1.841 92 A HA -0.186 4.134 4.320 -0.001 0.000 0.214 92 A C 1.972 179.536 177.584 -0.033 0.000 1.195 92 A CA 1.648 53.664 52.037 -0.034 0.000 0.611 92 A CB -0.653 18.334 19.000 -0.023 0.000 0.835 92 A HN 0.478 nan 8.150 nan 0.000 0.443 93 E N -0.389 119.793 120.200 -0.029 0.000 2.086 93 E HA -0.215 4.134 4.350 -0.001 0.000 0.200 93 E C 2.062 178.646 176.600 -0.026 0.000 1.012 93 E CA 1.265 57.650 56.400 -0.025 0.000 0.812 93 E CB -0.301 29.384 29.700 -0.025 0.000 0.743 93 E HN 0.604 nan 8.360 nan 0.000 0.453 94 A N -0.006 122.795 122.820 -0.031 0.000 2.225 94 A HA -0.086 4.234 4.320 -0.001 0.000 0.215 94 A C 1.982 179.541 177.584 -0.041 0.000 1.164 94 A CA 1.219 53.238 52.037 -0.031 0.000 0.710 94 A CB 0.015 18.997 19.000 -0.030 0.000 0.780 94 A HN 0.096 nan 8.150 nan 0.000 0.473 95 S N -1.290 114.381 115.700 -0.049 0.000 2.527 95 S HA 0.060 4.529 4.470 -0.001 0.000 0.227 95 S C 1.550 176.121 174.600 -0.049 0.000 1.059 95 S CA 0.286 58.446 58.200 -0.067 0.000 0.919 95 S CB -0.178 62.966 63.200 -0.093 0.000 0.805 95 S HN 0.438 nan 8.310 nan 0.000 0.500 96 L N 2.969 124.173 121.223 -0.032 0.000 2.085 96 L HA -0.235 4.105 4.340 -0.001 0.000 0.218 96 L C 1.932 178.795 176.870 -0.012 0.000 1.080 96 L CA 2.074 56.903 54.840 -0.018 0.000 0.776 96 L CB -0.778 41.275 42.059 -0.009 0.000 0.891 96 L HN 0.388 nan 8.230 nan 0.000 0.437 97 E N -0.857 119.336 120.200 -0.011 0.000 1.993 97 E HA -0.229 4.121 4.350 -0.001 0.000 0.198 97 E C 2.238 178.838 176.600 0.001 0.000 0.999 97 E CA 1.342 57.740 56.400 -0.003 0.000 0.850 97 E CB -0.218 29.480 29.700 -0.003 0.000 0.796 97 E HN 0.406 nan 8.360 nan 0.000 0.482 98 R N 0.223 120.723 120.500 0.001 0.000 2.159 98 R HA -0.286 4.053 4.340 -0.001 0.000 0.252 98 R C 2.425 178.735 176.300 0.017 0.000 1.144 98 R CA 1.379 57.489 56.100 0.015 0.000 0.961 98 R CB -0.822 29.489 30.300 0.018 0.000 0.877 98 R HN 0.311 nan 8.270 nan 0.000 0.444 99 A N 1.310 124.125 122.820 -0.009 0.000 1.884 99 A HA -0.336 3.984 4.320 -0.001 0.000 0.219 99 A C 2.205 179.797 177.584 0.014 0.000 1.197 99 A CA 2.053 54.085 52.037 -0.007 0.000 0.637 99 A CB -0.688 18.292 19.000 -0.033 0.000 0.827 99 A HN 0.347 nan 8.150 nan 0.000 0.450 100 Q N 0.313 120.120 119.800 0.010 0.000 2.135 100 Q HA -0.156 4.183 4.340 -0.001 0.000 0.204 100 Q C 1.798 177.812 176.000 0.023 0.000 0.981 100 Q CA 2.047 57.861 55.803 0.017 0.000 0.856 100 Q CB -0.495 28.251 28.738 0.013 0.000 0.902 100 Q HN 0.726 nan 8.270 nan 0.000 0.425 101 N N -0.209 118.505 118.700 0.023 0.000 2.272 101 N HA -0.152 4.588 4.740 -0.001 0.000 0.185 101 N C 1.534 177.063 175.510 0.032 0.000 1.014 101 N CA 1.210 54.275 53.050 0.025 0.000 0.870 101 N CB -0.117 38.386 38.487 0.027 0.000 0.975 101 N HN 0.358 nan 8.380 nan 0.000 0.433 102 L N -0.251 120.998 121.223 0.043 0.000 2.191 102 L HA -0.083 4.256 4.340 -0.001 0.000 0.212 102 L C 0.454 177.353 176.870 0.048 0.000 1.103 102 L CA 0.725 55.596 54.840 0.052 0.000 0.769 102 L CB -0.165 41.936 42.059 0.069 0.000 0.908 102 L HN 0.129 nan 8.230 nan 0.000 0.438 103 N N -1.874 116.854 118.700 0.046 0.000 2.905 103 N HA 0.128 4.867 4.740 -0.001 0.000 0.255 103 N C -2.340 173.196 175.510 0.044 0.000 1.199 103 N CA -0.993 52.087 53.050 0.051 0.000 0.911 103 N CB 1.348 39.890 38.487 0.092 0.000 1.550 103 N HN -0.331 nan 8.380 nan 0.000 0.599 104 P HA -0.046 nan 4.420 nan 0.000 0.219 104 P C 1.517 178.837 177.300 0.032 0.000 1.146 104 P CA 1.031 64.144 63.100 0.023 0.000 0.808 104 P CB 0.210 31.916 31.700 0.009 0.000 0.779 105 M N -1.626 118.002 119.600 0.047 0.000 2.460 105 M HA -0.010 4.470 4.480 -0.001 0.000 0.263 105 M C 0.419 176.763 176.300 0.073 0.000 1.071 105 M CA 0.833 56.174 55.300 0.068 0.000 1.096 105 M CB -0.748 31.919 32.600 0.113 0.000 1.408 105 M HN -0.220 nan 8.290 nan 0.000 0.463 106 V N 1.680 121.635 119.914 0.068 0.000 2.439 106 V HA 0.115 4.234 4.120 -0.001 0.000 0.282 106 V C 0.125 176.243 176.094 0.040 0.000 1.039 106 V CA -0.924 61.410 62.300 0.056 0.000 0.913 106 V CB 1.674 33.531 31.823 0.057 0.000 0.983 106 V HN 0.098 nan 8.190 nan 0.000 0.460 107 D N 4.492 124.913 120.400 0.035 0.000 2.508 107 D HA 0.130 4.769 4.640 -0.001 0.000 0.224 107 D C -0.289 176.032 176.300 0.035 0.000 1.171 107 D CA 0.071 54.090 54.000 0.031 0.000 1.006 107 D CB 0.540 41.356 40.800 0.027 0.000 1.073 107 D HN 0.247 nan 8.370 nan 0.000 0.513 108 V N 4.362 124.294 119.914 0.031 0.000 2.432 108 V HA 0.270 4.389 4.120 -0.001 0.000 0.271 108 V C 0.696 176.809 176.094 0.031 0.000 1.046 108 V CA -0.300 62.017 62.300 0.029 0.000 0.945 108 V CB 1.122 32.957 31.823 0.019 0.000 0.992 108 V HN 0.263 nan 8.190 nan 0.000 0.471 109 K N 3.281 123.707 120.400 0.044 0.000 2.346 109 K HA 0.896 5.216 4.320 -0.001 0.000 0.238 109 K C -0.960 175.669 176.600 0.047 0.000 1.039 109 K CA -0.855 55.462 56.287 0.051 0.000 0.861 109 K CB 2.453 35.000 32.500 0.077 0.000 1.278 109 K HN 0.531 nan 8.250 nan 0.000 0.460 110 V N -2.521 117.421 119.914 0.047 0.000 3.040 110 V HA 0.651 4.771 4.120 -0.001 0.000 0.312 110 V C -1.304 174.821 176.094 0.052 0.000 1.115 110 V CA -0.715 61.607 62.300 0.036 0.000 0.998 110 V CB 2.061 33.892 31.823 0.012 0.000 1.042 110 V HN 0.795 nan 8.190 nan 0.000 0.433 111 D N 0.929 121.353 120.400 0.040 0.000 2.977 111 D HA 0.416 5.055 4.640 -0.001 0.000 0.220 111 D C 0.259 176.559 176.300 -0.000 0.000 1.267 111 D CA 0.420 54.438 54.000 0.032 0.000 0.884 111 D CB 2.711 43.553 40.800 0.070 0.000 1.667 111 D HN 0.954 nan 8.370 nan 0.000 0.536 112 T N -0.578 113.966 114.554 -0.016 0.000 3.054 112 T HA 0.187 4.537 4.350 -0.001 0.000 0.255 112 T C 0.370 175.083 174.700 0.021 0.000 1.035 112 T CA -0.328 61.757 62.100 -0.025 0.000 0.941 112 T CB 0.333 69.163 68.868 -0.063 0.000 1.026 112 T HN 0.178 nan 8.240 nan 0.000 0.533 113 E N 2.915 123.116 120.200 0.002 0.000 2.360 113 E HA 0.115 4.464 4.350 -0.001 0.000 0.269 113 E C -0.290 176.335 176.600 0.041 0.000 1.022 113 E CA -0.232 56.180 56.400 0.020 0.000 0.887 113 E CB 0.690 30.320 29.700 -0.117 0.000 0.990 113 E HN 0.381 nan 8.360 nan 0.000 0.426 114 D N 2.111 122.550 120.400 0.065 0.000 2.455 114 D HA -0.084 4.555 4.640 -0.001 0.000 0.241 114 D C 1.031 177.299 176.300 -0.054 0.000 1.138 114 D CA -0.121 53.837 54.000 -0.070 0.000 0.877 114 D CB 0.820 41.442 40.800 -0.296 0.000 1.187 114 D HN 0.321 nan 8.370 nan 0.000 0.451 115 I N 3.680 124.244 120.570 -0.010 0.000 2.454 115 I HA -0.203 3.966 4.170 -0.001 0.000 0.254 115 I C 1.898 178.069 176.117 0.090 0.000 1.156 115 I CA 1.386 62.714 61.300 0.047 0.000 1.433 115 I CB -0.047 38.024 38.000 0.118 0.000 1.082 115 I HN 0.492 nan 8.210 nan 0.000 0.432 116 E N 0.164 120.388 120.200 0.039 0.000 2.204 116 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 116 E C 1.006 177.630 176.600 0.039 0.000 0.989 116 E CA 0.818 57.244 56.400 0.044 0.000 0.824 116 E CB -0.063 29.639 29.700 0.004 0.000 0.756 116 E HN 0.466 nan 8.360 nan 0.000 0.477 117 K N 1.158 121.561 120.400 0.005 0.000 2.994 117 K HA 0.150 4.469 4.320 -0.001 0.000 0.231 117 K C -0.427 176.174 176.600 0.002 0.000 1.174 117 K CA -0.090 56.198 56.287 0.001 0.000 1.221 117 K CB 0.412 32.896 32.500 -0.026 0.000 1.166 117 K HN -0.212 nan 8.250 nan 0.000 0.453 118 K N 2.232 122.670 120.400 0.063 0.000 2.323 118 K HA 0.257 4.576 4.320 -0.001 0.000 0.259 118 K C -2.557 174.196 176.600 0.256 0.000 0.947 118 K CA -2.375 53.950 56.287 0.065 0.000 0.819 118 K CB 1.087 33.569 32.500 -0.030 0.000 1.109 118 K HN -0.074 nan 8.250 nan 0.000 0.429 119 P HA 0.010 nan 4.420 nan 0.000 0.271 119 P C 0.039 177.579 177.300 0.399 0.000 1.216 119 P CA 0.009 63.253 63.100 0.241 0.000 0.776 119 P CB 1.203 33.005 31.700 0.171 0.000 0.881 120 E N 1.688 122.054 120.200 0.277 0.000 2.233 120 E HA -0.211 4.138 4.350 -0.001 0.000 0.199 120 E C 1.549 178.347 176.600 0.329 0.000 1.004 120 E CA 1.771 58.321 56.400 0.252 0.000 0.819 120 E CB 0.026 29.784 29.700 0.097 0.000 0.738 120 E HN 0.560 nan 8.360 nan 0.000 0.478 121 S N -0.266 115.595 115.700 0.268 0.000 2.428 121 S HA -0.137 4.333 4.470 -0.001 0.000 0.230 121 S C 1.756 176.500 174.600 0.241 0.000 1.014 121 S CA 0.478 58.800 58.200 0.204 0.000 0.957 121 S CB -0.501 62.780 63.200 0.135 0.000 0.784 121 S HN 0.400 nan 8.310 nan 0.000 0.499 122 F N 2.138 122.198 119.950 0.184 0.000 2.216 122 F HA 0.046 4.573 4.527 -0.001 0.000 0.300 122 F C 1.423 177.268 175.800 0.075 0.000 1.085 122 F CA 0.775 58.813 58.000 0.063 0.000 1.326 122 F CB -0.419 38.556 39.000 -0.042 0.000 1.027 122 F HN 0.151 nan 8.300 nan 0.000 0.497 123 F N 0.565 120.596 119.950 0.134 0.000 2.149 123 F HA -0.096 4.430 4.527 -0.001 0.000 0.294 123 F C 2.752 178.577 175.800 0.042 0.000 1.095 123 F CA 1.544 59.638 58.000 0.157 0.000 1.276 123 F CB -1.675 37.457 39.000 0.220 0.000 1.023 123 F HN -0.043 nan 8.300 nan 0.000 0.480 124 T N -0.315 114.351 114.554 0.186 0.000 2.792 124 T HA -0.354 3.996 4.350 -0.001 0.000 0.268 124 T C 1.581 176.217 174.700 -0.107 0.000 1.059 124 T CA 1.684 63.813 62.100 0.047 0.000 1.136 124 T CB -1.100 67.785 68.868 0.029 0.000 0.846 124 T HN 0.601 nan 8.240 nan 0.000 0.489 125 Q N 0.271 119.870 119.800 -0.334 0.000 2.437 125 Q HA 0.141 4.481 4.340 -0.001 0.000 0.210 125 Q C 0.116 175.739 176.000 -0.628 0.000 0.972 125 Q CA 0.357 55.838 55.803 -0.537 0.000 0.903 125 Q CB -0.524 27.747 28.738 -0.778 0.000 0.967 125 Q HN 0.590 nan 8.270 nan 0.000 0.486 126 F N 0.687 120.567 119.950 -0.117 0.000 2.440 126 F HA 0.286 4.812 4.527 -0.001 0.000 0.328 126 F C 0.966 176.751 175.800 -0.024 0.000 1.070 126 F CA -1.066 56.885 58.000 -0.081 0.000 1.011 126 F CB 1.279 40.224 39.000 -0.092 0.000 1.226 126 F HN -0.152 nan 8.300 nan 0.000 0.491 127 D N 0.620 121.135 120.400 0.192 0.000 2.338 127 D HA 0.232 4.871 4.640 -0.001 0.000 0.208 127 D C 0.161 176.531 176.300 0.116 0.000 0.997 127 D CA 0.650 54.714 54.000 0.106 0.000 0.880 127 D CB 0.657 41.491 40.800 0.058 0.000 0.980 127 D HN 0.415 nan 8.370 nan 0.000 0.509 128 A N 0.446 123.350 122.820 0.140 0.000 2.539 128 A HA 0.597 4.917 4.320 -0.001 0.000 0.296 128 A C -1.178 176.473 177.584 0.112 0.000 1.073 128 A CA -0.507 51.615 52.037 0.142 0.000 0.700 128 A CB 2.116 21.207 19.000 0.151 0.000 1.296 128 A HN -0.099 nan 8.150 nan 0.000 0.405 129 V N 0.215 120.211 119.914 0.138 0.000 2.638 129 V HA 0.550 4.669 4.120 -0.001 0.000 0.306 129 V C -0.767 175.335 176.094 0.013 0.000 1.052 129 V CA -0.594 61.749 62.300 0.071 0.000 0.885 129 V CB 1.493 33.462 31.823 0.244 0.000 0.999 129 V HN 1.093 nan 8.190 nan 0.000 0.424 130 C N 6.577 125.839 119.300 -0.062 0.000 2.364 130 C HA 0.787 5.246 4.460 -0.001 0.000 0.324 130 C C -0.731 174.201 174.990 -0.096 0.000 1.234 130 C CA -0.453 58.493 59.018 -0.120 0.000 1.417 130 C CB 0.364 28.011 27.740 -0.155 0.000 2.101 130 C HN 0.767 nan 8.230 nan 0.000 0.466 131 L N 4.829 125.985 121.223 -0.111 0.000 2.322 131 L HA 0.748 5.087 4.340 -0.001 0.000 0.279 131 L C 0.446 177.320 176.870 0.007 0.000 1.036 131 L CA 0.606 55.453 54.840 0.011 0.000 0.807 131 L CB 2.109 44.248 42.059 0.134 0.000 1.226 131 L HN 0.735 nan 8.230 nan 0.000 0.433 132 T N 0.111 114.686 114.554 0.037 0.000 2.952 132 T HA 0.281 4.631 4.350 -0.001 0.000 0.305 132 T C -0.241 174.508 174.700 0.082 0.000 1.064 132 T CA -0.493 61.628 62.100 0.035 0.000 1.008 132 T CB 1.252 70.112 68.868 -0.013 0.000 1.078 132 T HN 0.643 nan 8.240 nan 0.000 0.459 133 C N 1.671 121.046 119.300 0.124 0.000 4.454 133 C HA -0.133 4.326 4.460 -0.001 0.000 0.298 133 C C 1.001 176.078 174.990 0.145 0.000 1.384 133 C CA -0.724 58.380 59.018 0.144 0.000 2.002 133 C CB -3.235 24.567 27.740 0.102 0.000 1.249 133 C HN 0.992 nan 8.230 nan 0.000 0.783 134 C N 1.334 120.735 119.300 0.168 0.000 2.470 134 C HA 0.795 5.255 4.460 -0.001 0.000 0.341 134 C C 1.029 176.111 174.990 0.155 0.000 1.190 134 C CA 0.113 59.221 59.018 0.151 0.000 1.904 134 C CB 1.651 29.489 27.740 0.163 0.000 2.354 134 C HN 0.847 nan 8.230 nan 0.000 0.509 135 S N 1.072 116.841 115.700 0.116 0.000 2.603 135 S HA 0.252 4.721 4.470 -0.001 0.000 0.268 135 S C 1.071 175.726 174.600 0.091 0.000 1.317 135 S CA -0.385 57.870 58.200 0.092 0.000 1.012 135 S CB 0.534 63.769 63.200 0.058 0.000 0.926 135 S HN 0.823 nan 8.310 nan 0.000 0.539 136 R N 0.712 121.251 120.500 0.065 0.000 2.119 136 R HA -0.197 4.142 4.340 -0.001 0.000 0.246 136 R C 1.005 177.328 176.300 0.038 0.000 1.146 136 R CA 2.353 58.481 56.100 0.047 0.000 0.962 136 R CB -0.719 29.589 30.300 0.012 0.000 0.863 136 R HN 0.790 nan 8.270 nan 0.000 0.442 137 D N -0.323 120.095 120.400 0.029 0.000 2.106 137 D HA -0.159 4.480 4.640 -0.001 0.000 0.191 137 D C 1.911 178.229 176.300 0.029 0.000 0.997 137 D CA 1.575 55.586 54.000 0.018 0.000 0.834 137 D CB -0.296 40.512 40.800 0.013 0.000 0.956 137 D HN 0.089 nan 8.370 nan 0.000 0.448 138 V N 0.838 120.786 119.914 0.056 0.000 2.407 138 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 138 V C 2.406 178.566 176.094 0.110 0.000 1.055 138 V CA 1.022 63.372 62.300 0.082 0.000 1.049 138 V CB -0.404 31.483 31.823 0.106 0.000 0.662 138 V HN 0.207 nan 8.190 nan 0.000 0.455 139 I N -0.384 120.267 120.570 0.134 0.000 2.099 139 I HA -0.236 3.933 4.170 -0.001 0.000 0.239 139 I C 2.427 178.570 176.117 0.043 0.000 1.066 139 I CA 1.536 62.959 61.300 0.204 0.000 1.324 139 I CB -0.591 37.543 38.000 0.223 0.000 1.037 139 I HN 0.120 nan 8.210 nan 0.000 0.401 140 V N 1.214 121.115 119.914 -0.023 0.000 2.282 140 V HA -0.348 3.772 4.120 -0.001 0.000 0.249 140 V C 2.552 178.557 176.094 -0.149 0.000 1.057 140 V CA 2.386 64.619 62.300 -0.111 0.000 1.032 140 V CB -0.797 30.983 31.823 -0.071 0.000 0.645 140 V HN 0.435 nan 8.190 nan 0.000 0.447 141 K N 0.556 120.906 120.400 -0.085 0.000 2.020 141 K HA -0.194 4.126 4.320 -0.001 0.000 0.212 141 K C 1.821 178.326 176.600 -0.158 0.000 1.050 141 K CA 2.380 58.613 56.287 -0.089 0.000 0.929 141 K CB -0.853 31.631 32.500 -0.028 0.000 0.714 141 K HN 0.270 nan 8.250 nan 0.000 0.443 142 V N 1.215 121.054 119.914 -0.125 0.000 2.453 142 V HA -0.178 3.942 4.120 -0.001 0.000 0.247 142 V C 2.087 177.926 176.094 -0.425 0.000 1.048 142 V CA 2.079 64.266 62.300 -0.187 0.000 1.049 142 V CB -0.733 31.194 31.823 0.174 0.000 0.672 142 V HN 0.550 nan 8.190 nan 0.000 0.457 143 D N -0.018 119.919 120.400 -0.772 0.000 2.104 143 D HA -0.230 4.409 4.640 -0.001 0.000 0.194 143 D C 2.222 178.227 176.300 -0.492 0.000 0.994 143 D CA 1.710 54.998 54.000 -1.187 0.000 0.830 143 D CB -0.086 40.072 40.800 -1.070 0.000 0.959 143 D HN 0.513 nan 8.370 nan 0.000 0.452 144 Q N -0.309 119.293 119.800 -0.329 0.000 2.061 144 Q HA -0.139 4.200 4.340 -0.001 0.000 0.204 144 Q C 2.567 178.483 176.000 -0.141 0.000 0.984 144 Q CA 1.391 57.081 55.803 -0.188 0.000 0.846 144 Q CB -0.160 28.487 28.738 -0.152 0.000 0.902 144 Q HN 0.453 nan 8.270 nan 0.000 0.421 145 I N 0.080 120.518 120.570 -0.221 0.000 2.208 145 I HA -0.348 3.821 4.170 -0.001 0.000 0.245 145 I C 2.438 178.450 176.117 -0.176 0.000 1.097 145 I CA 0.779 61.934 61.300 -0.243 0.000 1.363 145 I CB -0.381 37.326 38.000 -0.488 0.000 1.051 145 I HN 0.332 nan 8.210 nan 0.000 0.413 146 C N -0.245 118.952 119.300 -0.172 0.000 2.429 146 C HA -0.217 4.243 4.460 -0.001 0.000 0.277 146 C C 2.854 177.855 174.990 0.017 0.000 1.262 146 C CA 0.968 59.971 59.018 -0.025 0.000 1.733 146 C CB -1.419 26.360 27.740 0.065 0.000 2.010 146 C HN 0.542 nan 8.230 nan 0.000 0.483 147 H N 1.173 120.183 119.070 -0.100 0.000 2.387 147 H HA -0.123 4.432 4.556 -0.001 0.000 0.299 147 H C 2.329 177.632 175.328 -0.041 0.000 1.090 147 H CA 1.963 57.975 56.048 -0.060 0.000 1.332 147 H CB -0.215 29.504 29.762 -0.070 0.000 1.386 147 H HN 0.492 nan 8.280 nan 0.000 0.516 148 K N 0.429 120.853 120.400 0.039 0.000 1.969 148 K HA -0.123 4.196 4.320 -0.001 0.000 0.216 148 K C 1.409 177.975 176.600 -0.056 0.000 1.048 148 K CA 1.632 57.916 56.287 -0.005 0.000 0.948 148 K CB -0.037 32.465 32.500 0.004 0.000 0.726 148 K HN 0.295 nan 8.250 nan 0.000 0.442 149 N N 1.343 120.023 118.700 -0.033 0.000 2.471 149 N HA -0.030 4.710 4.740 -0.001 0.000 0.205 149 N C -0.774 174.716 175.510 -0.033 0.000 1.251 149 N CA 0.388 53.426 53.050 -0.020 0.000 0.843 149 N CB 0.274 38.770 38.487 0.016 0.000 1.044 149 N HN 0.121 nan 8.380 nan 0.000 0.461 150 S N 0.753 116.403 115.700 -0.083 0.000 3.386 150 S HA -0.170 4.299 4.470 -0.001 0.000 0.403 150 S C -0.135 174.449 174.600 -0.027 0.000 0.893 150 S CA 0.422 58.566 58.200 -0.093 0.000 1.336 150 S CB -1.161 61.983 63.200 -0.093 0.000 0.925 150 S HN 0.331 nan 8.310 nan 0.000 0.589 151 I N 1.668 122.241 120.570 0.005 0.000 2.466 151 I HA 0.304 4.473 4.170 -0.001 0.000 0.289 151 I C 0.152 176.297 176.117 0.045 0.000 1.026 151 I CA -1.069 60.263 61.300 0.054 0.000 1.078 151 I CB 1.832 39.907 38.000 0.125 0.000 1.249 151 I HN 0.107 nan 8.210 nan 0.000 0.429 152 K N 4.823 125.225 120.400 0.004 0.000 2.511 152 K HA 0.114 4.434 4.320 -0.001 0.000 0.280 152 K C -0.853 175.689 176.600 -0.097 0.000 1.008 152 K CA 0.649 56.858 56.287 -0.128 0.000 1.050 152 K CB 0.291 32.716 32.500 -0.125 0.000 0.889 152 K HN 0.340 nan 8.250 nan 0.000 0.484 153 F N 3.953 123.632 119.950 -0.451 0.000 2.532 153 F HA 0.600 5.127 4.527 -0.001 0.000 0.321 153 F C -1.178 174.280 175.800 -0.571 0.000 1.089 153 F CA -0.926 56.900 58.000 -0.289 0.000 0.926 153 F CB 0.857 39.800 39.000 -0.096 0.000 1.168 153 F HN 0.396 nan 8.300 nan 0.000 0.459 154 F N 2.008 121.358 119.950 -1.000 0.000 2.643 154 F HA 0.689 5.216 4.527 -0.001 0.000 0.314 154 F C -0.109 175.176 175.800 -0.859 0.000 1.096 154 F CA -0.748 56.809 58.000 -0.740 0.000 0.953 154 F CB 2.444 41.175 39.000 -0.449 0.000 1.345 154 F HN 0.530 nan 8.300 nan 0.000 0.468 155 T N -0.160 114.289 114.554 -0.174 0.000 2.827 155 T HA 0.720 5.070 4.350 -0.001 0.000 0.328 155 T C -1.281 173.322 174.700 -0.163 0.000 1.598 155 T CA -0.238 61.796 62.100 -0.109 0.000 1.043 155 T CB 1.681 70.607 68.868 0.098 0.000 1.447 155 T HN 1.302 nan 8.240 nan 0.000 0.491 156 G N 1.885 110.517 108.800 -0.279 0.000 2.519 156 G HA2 0.594 4.553 3.960 -0.001 0.000 0.292 156 G HA3 0.594 4.553 3.960 -0.001 0.000 0.292 156 G C -2.360 172.256 174.900 -0.472 0.000 1.507 156 G CA -0.543 44.118 45.100 -0.732 0.000 0.806 156 G HN 0.742 nan 8.290 nan 0.000 0.523 157 D N -1.420 118.627 120.400 -0.588 0.000 2.665 157 D HA 0.611 5.250 4.640 -0.001 0.000 0.287 157 D C -1.263 174.703 176.300 -0.558 0.000 1.266 157 D CA -0.266 53.577 54.000 -0.263 0.000 0.830 157 D CB 2.702 43.619 40.800 0.195 0.000 1.356 157 D HN 0.370 nan 8.370 nan 0.000 0.437 158 V N 0.972 120.443 119.914 -0.739 0.000 2.760 158 V HA 0.527 4.647 4.120 -0.001 0.000 0.309 158 V C -1.411 174.248 176.094 -0.726 0.000 1.077 158 V CA -0.648 61.257 62.300 -0.659 0.000 0.910 158 V CB 1.822 33.526 31.823 -0.198 0.000 1.008 158 V HN 0.412 nan 8.190 nan 0.000 0.424 159 F N 2.994 123.092 119.950 0.247 0.000 2.659 159 F HA 0.745 5.272 4.527 -0.001 0.000 0.342 159 F C 0.915 176.888 175.800 0.288 0.000 1.168 159 F CA 0.056 58.183 58.000 0.212 0.000 1.003 159 F CB 1.507 40.607 39.000 0.166 0.000 1.267 159 F HN 0.853 nan 8.300 nan 0.000 0.463 160 G N 1.802 110.828 108.800 0.376 0.000 2.591 160 G HA2 -0.390 3.570 3.960 -0.001 0.000 0.298 160 G HA3 -0.390 3.570 3.960 -0.001 0.000 0.298 160 G C 0.244 175.325 174.900 0.301 0.000 1.195 160 G CA 0.551 45.894 45.100 0.404 0.000 0.989 160 G HN 0.565 nan 8.290 nan 0.000 0.551 161 Y N 2.688 123.146 120.300 0.263 0.000 2.471 161 Y HA 0.370 4.919 4.550 -0.001 0.000 0.286 161 Y C 1.448 177.270 175.900 -0.130 0.000 1.188 161 Y CA 0.834 58.965 58.100 0.051 0.000 1.286 161 Y CB -0.044 38.377 38.460 -0.065 0.000 1.072 161 Y HN 0.487 nan 8.280 nan 0.000 0.517 162 H N -1.414 117.846 119.070 0.317 0.000 2.621 162 H HA 0.717 5.273 4.556 -0.001 0.000 0.360 162 H C 0.349 175.824 175.328 0.246 0.000 1.163 162 H CA -0.679 55.538 56.048 0.281 0.000 1.194 162 H CB 1.867 31.843 29.762 0.357 0.000 1.649 162 H HN 0.106 nan 8.280 nan 0.000 0.532 163 G N 0.191 109.232 108.800 0.402 0.000 2.692 163 G HA2 0.492 4.451 3.960 -0.001 0.000 0.291 163 G HA3 0.492 4.451 3.960 -0.001 0.000 0.291 163 G C -2.076 173.044 174.900 0.367 0.000 1.423 163 G CA -0.880 44.354 45.100 0.222 0.000 0.843 163 G HN 0.636 nan 8.290 nan 0.000 0.486 164 Y N -1.601 118.782 120.300 0.139 0.000 2.597 164 Y HA 0.839 5.388 4.550 -0.001 0.000 0.340 164 Y C -0.939 175.026 175.900 0.108 0.000 1.097 164 Y CA -1.175 56.995 58.100 0.118 0.000 1.037 164 Y CB 1.883 40.524 38.460 0.302 0.000 1.305 164 Y HN 0.589 nan 8.280 nan 0.000 0.463 165 T N 4.160 118.678 114.554 -0.060 0.000 2.971 165 T HA 0.512 4.861 4.350 -0.001 0.000 0.304 165 T C -2.115 172.605 174.700 0.033 0.000 1.038 165 T CA -0.468 61.582 62.100 -0.083 0.000 1.007 165 T CB 1.133 70.074 68.868 0.122 0.000 1.055 165 T HN 0.656 nan 8.240 nan 0.000 0.451 166 F N 2.543 122.392 119.950 -0.168 0.000 2.565 166 F HA 0.823 5.350 4.527 -0.001 0.000 0.313 166 F C -0.987 174.739 175.800 -0.123 0.000 1.091 166 F CA -0.617 57.191 58.000 -0.320 0.000 0.915 166 F CB 1.148 39.864 39.000 -0.473 0.000 1.208 166 F HN 0.715 nan 8.300 nan 0.000 0.453 167 A N 3.855 125.889 122.820 -1.310 0.000 2.469 167 A HA 0.687 5.006 4.320 -0.001 0.000 0.299 167 A C -1.744 175.029 177.584 -1.352 0.000 1.098 167 A CA -0.792 50.582 52.037 -1.106 0.000 0.737 167 A CB 1.569 20.181 19.000 -0.647 0.000 1.312 167 A HN 0.796 nan 8.150 nan 0.000 0.414 168 N N 1.094 119.221 118.700 -0.956 0.000 2.732 168 N HA 0.317 5.056 4.740 -0.001 0.000 0.247 168 N C -0.679 174.469 175.510 -0.604 0.000 1.305 168 N CA -0.312 52.446 53.050 -0.487 0.000 0.762 168 N CB 0.356 38.903 38.487 0.101 0.000 1.361 168 N HN 0.445 nan 8.380 nan 0.000 0.545 169 L N 1.620 122.165 121.223 -1.131 0.000 2.592 169 L HA 0.426 4.766 4.340 -0.001 0.000 0.227 169 L C 1.634 178.435 176.870 -0.114 0.000 1.127 169 L CA 0.253 54.686 54.840 -0.679 0.000 0.884 169 L CB -0.801 40.707 42.059 -0.919 0.000 1.065 169 L HN 0.719 nan 8.230 nan 0.000 0.457 170 G N 1.137 109.994 108.800 0.095 0.000 2.591 170 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.298 170 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.298 170 G C 0.224 175.309 174.900 0.308 0.000 1.195 170 G CA -0.142 45.107 45.100 0.249 0.000 0.989 170 G HN 0.345 nan 8.290 nan 0.000 0.551 171 E N 1.998 122.311 120.200 0.188 0.000 1.852 171 E HA 0.248 4.597 4.350 -0.001 0.000 0.276 171 E C 0.137 176.850 176.600 0.188 0.000 1.163 171 E CA 0.002 56.503 56.400 0.170 0.000 1.117 171 E CB 0.004 29.752 29.700 0.081 0.000 1.124 171 E HN 0.528 nan 8.360 nan 0.000 0.458 172 H N 1.180 120.378 119.070 0.214 0.000 2.620 172 H HA 0.176 4.731 4.556 -0.001 0.000 0.313 172 H C -0.427 175.052 175.328 0.251 0.000 1.075 172 H CA 0.029 56.203 56.048 0.209 0.000 1.397 172 H CB 0.624 30.555 29.762 0.282 0.000 1.446 172 H HN 0.161 nan 8.280 nan 0.000 0.493 173 E N 4.997 125.069 120.200 -0.213 0.000 2.171 173 E HA 0.324 4.673 4.350 -0.001 0.000 0.271 173 E C -1.126 175.420 176.600 -0.090 0.000 0.916 173 E CA -0.731 55.618 56.400 -0.086 0.000 0.774 173 E CB 1.395 31.028 29.700 -0.111 0.000 1.128 173 E HN 0.538 nan 8.360 nan 0.000 0.403 174 F N 0.605 120.506 119.950 -0.081 0.000 2.824 174 F HA 0.765 5.292 4.527 -0.001 0.000 0.330 174 F C -1.535 174.265 175.800 0.000 0.000 1.175 174 F CA -1.179 56.804 58.000 -0.028 0.000 0.974 174 F CB 0.907 39.977 39.000 0.116 0.000 1.430 174 F HN 0.205 nan 8.300 nan 0.000 0.507 175 V N 0.670 120.687 119.914 0.172 0.000 2.709 175 V HA 0.535 4.655 4.120 -0.001 0.000 0.308 175 V C -0.986 175.237 176.094 0.214 0.000 1.062 175 V CA -0.078 62.240 62.300 0.030 0.000 0.901 175 V CB 1.617 33.452 31.823 0.020 0.000 1.003 175 V HN 1.030 nan 8.190 nan 0.000 0.425 176 E N 3.698 123.978 120.200 0.134 0.000 2.754 176 E HA 0.638 4.988 4.350 -0.001 0.000 0.224 176 E C -0.740 175.921 176.600 0.102 0.000 0.851 176 E CA -0.614 55.900 56.400 0.190 0.000 1.047 176 E CB 1.670 31.510 29.700 0.233 0.000 1.584 176 E HN 0.843 nan 8.360 nan 0.000 0.429 205 T N 1.246 115.812 114.554 0.019 0.000 2.571 205 T HA 0.041 4.390 4.350 -0.001 0.000 0.225 205 T C 0.942 175.651 174.700 0.016 0.000 1.319 205 T CA 0.526 62.637 62.100 0.018 0.000 1.602 205 T CB -0.283 68.600 68.868 0.026 0.000 0.979 205 T HN 0.587 nan 8.240 nan 0.000 0.379 206 M N 0.571 120.185 119.600 0.022 0.000 3.165 206 M HA -0.104 4.375 4.480 -0.001 0.000 0.177 206 M C -1.274 175.025 176.300 -0.002 0.000 1.252 206 M CA -0.056 55.255 55.300 0.019 0.000 0.804 206 M CB -1.518 31.092 32.600 0.017 0.000 1.290 206 M HN 0.167 nan 8.290 nan 0.000 0.698 207 V N 2.179 122.086 119.914 -0.010 0.000 2.713 207 V HA 0.582 4.701 4.120 -0.001 0.000 0.307 207 V C 0.749 176.784 176.094 -0.100 0.000 1.052 207 V CA -0.978 61.295 62.300 -0.044 0.000 0.967 207 V CB 2.045 33.845 31.823 -0.039 0.000 1.019 207 V HN 0.379 nan 8.190 nan 0.000 0.459 208 K N 3.328 123.652 120.400 -0.126 0.000 2.227 208 K HA 0.500 4.819 4.320 -0.001 0.000 0.280 208 K C -0.714 175.709 176.600 -0.294 0.000 1.041 208 K CA -0.155 56.014 56.287 -0.197 0.000 0.905 208 K CB 0.890 33.310 32.500 -0.134 0.000 1.068 208 K HN 0.691 nan 8.250 nan 0.000 0.470 209 K N 2.391 122.454 120.400 -0.561 0.000 2.444 209 K HA 0.431 4.750 4.320 -0.001 0.000 0.252 209 K C -1.039 175.183 176.600 -0.629 0.000 0.993 209 K CA -0.870 55.020 56.287 -0.662 0.000 0.847 209 K CB 2.243 34.189 32.500 -0.922 0.000 1.340 209 K HN 0.374 nan 8.250 nan 0.000 0.446 210 K N 1.153 121.404 120.400 -0.248 0.000 2.464 210 K HA 0.562 4.881 4.320 -0.001 0.000 0.253 210 K C -1.712 175.008 176.600 0.201 0.000 0.933 210 K CA -0.679 55.618 56.287 0.018 0.000 0.801 210 K CB 1.933 34.431 32.500 -0.004 0.000 1.271 210 K HN 0.333 nan 8.250 nan 0.000 0.430 211 V N 2.757 122.872 119.914 0.334 0.000 3.007 211 V HA 0.532 4.651 4.120 -0.001 0.000 0.311 211 V C -1.063 175.133 176.094 0.169 0.000 1.120 211 V CA -0.894 61.538 62.300 0.220 0.000 0.980 211 V CB 2.218 34.177 31.823 0.227 0.000 1.033 211 V HN 0.569 nan 8.190 nan 0.000 0.429 212 V N 2.981 122.883 119.914 -0.019 0.000 2.540 212 V HA 0.610 4.729 4.120 -0.001 0.000 0.302 212 V C -0.981 175.040 176.094 -0.121 0.000 1.035 212 V CA -0.507 61.826 62.300 0.055 0.000 0.873 212 V CB 1.652 33.513 31.823 0.065 0.000 0.992 212 V HN 0.646 nan 8.190 nan 0.000 0.428 213 F N 2.740 122.724 119.950 0.058 0.000 2.541 213 F HA 0.778 5.305 4.527 -0.001 0.000 0.331 213 F C 0.567 176.412 175.800 0.075 0.000 1.057 213 F CA -0.724 57.298 58.000 0.036 0.000 0.975 213 F CB 1.476 40.451 39.000 -0.043 0.000 1.246 213 F HN 0.710 nan 8.300 nan 0.000 0.484 214 C N 0.156 119.624 119.300 0.281 0.000 2.667 214 C HA 0.799 5.258 4.460 -0.001 0.000 0.323 214 C C -2.800 172.337 174.990 0.245 0.000 1.214 214 C CA -2.783 56.353 59.018 0.197 0.000 1.721 214 C CB 1.718 29.542 27.740 0.141 0.000 2.275 214 C HN 0.531 nan 8.230 nan 0.000 0.491 215 P HA 0.106 nan 4.420 nan 0.000 0.268 215 P C 1.090 178.459 177.300 0.114 0.000 1.208 215 P CA -0.018 63.117 63.100 0.058 0.000 0.777 215 P CB 0.459 32.089 31.700 -0.117 0.000 0.875 216 V N 2.487 122.404 119.914 0.006 0.000 2.343 216 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 216 V C 2.262 178.283 176.094 -0.121 0.000 1.051 216 V CA 1.756 63.876 62.300 -0.300 0.000 1.036 216 V CB -1.248 30.313 31.823 -0.436 0.000 0.654 216 V HN 0.631 nan 8.190 nan 0.000 0.451 217 K N 0.175 120.524 120.400 -0.084 0.000 2.089 217 K HA -0.276 4.043 4.320 -0.001 0.000 0.210 217 K C 2.233 178.832 176.600 -0.001 0.000 1.048 217 K CA 2.242 58.501 56.287 -0.045 0.000 0.926 217 K CB -0.157 32.309 32.500 -0.056 0.000 0.714 217 K HN 0.607 nan 8.250 nan 0.000 0.448 218 E N -0.719 119.489 120.200 0.012 0.000 2.152 218 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 218 E C 1.848 178.499 176.600 0.086 0.000 0.983 218 E CA 0.681 57.102 56.400 0.035 0.000 0.818 218 E CB 0.033 29.750 29.700 0.029 0.000 0.758 218 E HN 0.398 nan 8.360 nan 0.000 0.467 219 A N 0.937 123.844 122.820 0.144 0.000 1.898 219 A HA -0.114 4.206 4.320 -0.001 0.000 0.216 219 A C 2.038 179.820 177.584 0.331 0.000 1.181 219 A CA 0.949 53.163 52.037 0.295 0.000 0.620 219 A CB -0.382 18.873 19.000 0.425 0.000 0.819 219 A HN 0.144 nan 8.150 nan 0.000 0.442 220 L N -1.024 120.322 121.223 0.204 0.000 2.554 220 L HA 0.076 4.415 4.340 -0.001 0.000 0.226 220 L C 0.738 177.705 176.870 0.161 0.000 1.137 220 L CA 0.451 55.392 54.840 0.168 0.000 0.863 220 L CB -0.039 42.044 42.059 0.041 0.000 0.985 220 L HN 0.351 nan 8.230 nan 0.000 0.451 221 E N 0.013 120.295 120.200 0.137 0.000 3.167 221 E HA 0.182 4.531 4.350 -0.001 0.000 0.210 221 E C -0.510 176.128 176.600 0.063 0.000 1.004 221 E CA -0.309 56.155 56.400 0.106 0.000 1.256 221 E CB 1.030 30.759 29.700 0.049 0.000 1.193 221 E HN 0.014 nan 8.360 nan 0.000 0.448 222 V N 1.522 121.477 119.914 0.069 0.000 2.740 222 V HA -0.056 4.063 4.120 -0.001 0.000 0.303 222 V C 0.599 176.466 176.094 -0.378 0.000 1.054 222 V CA 0.193 62.340 62.300 -0.256 0.000 1.106 222 V CB 0.870 32.348 31.823 -0.575 0.000 0.957 222 V HN 0.376 nan 8.190 nan 0.000 0.486 223 D N 3.412 123.560 120.400 -0.421 0.000 2.396 223 D HA 0.130 4.769 4.640 -0.001 0.000 0.225 223 D C -0.236 175.852 176.300 -0.354 0.000 1.121 223 D CA -0.388 53.461 54.000 -0.251 0.000 0.853 223 D CB 0.808 41.530 40.800 -0.131 0.000 1.043 223 D HN 0.598 nan 8.370 nan 0.000 0.500 224 W N 2.344 123.670 121.300 0.043 0.000 3.353 224 W HA 0.040 4.699 4.660 -0.001 0.000 0.304 224 W C 2.310 178.840 176.519 0.019 0.000 1.273 224 W CA -0.310 57.058 57.345 0.038 0.000 1.773 224 W CB 0.112 29.612 29.460 0.067 0.000 1.095 224 W HN 0.387 nan 8.180 nan 0.000 0.676 225 S N -1.044 114.743 115.700 0.145 0.000 2.414 225 S HA -0.044 4.426 4.470 -0.001 0.000 0.227 225 S C 1.410 176.045 174.600 0.059 0.000 1.022 225 S CA 0.489 58.745 58.200 0.093 0.000 0.958 225 S CB -0.650 62.586 63.200 0.059 0.000 0.797 225 S HN 0.061 nan 8.310 nan 0.000 0.493 226 S N 1.226 116.944 115.700 0.029 0.000 2.550 226 S HA -0.003 4.467 4.470 -0.001 0.000 0.285 226 S C 1.080 175.698 174.600 0.029 0.000 1.326 226 S CA 0.152 58.358 58.200 0.009 0.000 1.037 226 S CB 0.656 63.839 63.200 -0.029 0.000 0.838 226 S HN 0.495 nan 8.310 nan 0.000 0.519 227 E N 2.115 122.327 120.200 0.019 0.000 2.216 227 E HA 0.001 4.350 4.350 -0.001 0.000 0.192 227 E C 1.716 178.333 176.600 0.028 0.000 0.988 227 E CA 1.280 57.695 56.400 0.025 0.000 0.834 227 E CB -0.156 29.554 29.700 0.016 0.000 0.772 227 E HN 0.639 nan 8.360 nan 0.000 0.479 228 K N 0.005 120.414 120.400 0.014 0.000 2.167 228 K HA 0.163 4.483 4.320 -0.001 0.000 0.203 228 K C 1.728 178.343 176.600 0.025 0.000 1.052 228 K CA 1.155 57.449 56.287 0.012 0.000 0.956 228 K CB -0.439 32.056 32.500 -0.008 0.000 0.735 228 K HN 0.111 nan 8.250 nan 0.000 0.451 229 A N 0.627 123.459 122.820 0.020 0.000 2.119 229 A HA -0.051 4.269 4.320 -0.001 0.000 0.217 229 A C 1.561 179.276 177.584 0.217 0.000 1.153 229 A CA 1.035 53.102 52.037 0.051 0.000 0.692 229 A CB -0.276 18.699 19.000 -0.041 0.000 0.799 229 A HN 0.121 nan 8.150 nan 0.000 0.458 230 K N -0.365 120.121 120.400 0.143 0.000 2.418 230 K HA 0.181 4.500 4.320 -0.001 0.000 0.195 230 K C 1.885 178.546 176.600 0.103 0.000 1.035 230 K CA 0.918 57.284 56.287 0.132 0.000 1.003 230 K CB -0.077 32.471 32.500 0.080 0.000 0.793 230 K HN 0.466 nan 8.250 nan 0.000 0.494 231 A N 1.060 123.935 122.820 0.093 0.000 1.887 231 A HA 0.161 4.480 4.320 -0.001 0.000 0.210 231 A C 2.339 179.978 177.584 0.092 0.000 1.221 231 A CA 1.123 53.202 52.037 0.071 0.000 0.635 231 A CB -0.434 18.595 19.000 0.048 0.000 0.881 231 A HN 0.188 nan 8.150 nan 0.000 0.456 232 A N -0.135 122.757 122.820 0.119 0.000 1.902 232 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 232 A C 2.123 179.841 177.584 0.223 0.000 1.181 232 A CA 1.722 53.846 52.037 0.145 0.000 0.623 232 A CB -0.746 18.329 19.000 0.125 0.000 0.818 232 A HN 0.706 nan 8.150 nan 0.000 0.443 233 L N -0.064 121.358 121.223 0.332 0.000 2.021 233 L HA -0.221 4.118 4.340 -0.001 0.000 0.215 233 L C 2.290 179.208 176.870 0.080 0.000 1.074 233 L CA 2.805 57.789 54.840 0.241 0.000 0.760 233 L CB -0.416 41.757 42.059 0.190 0.000 0.889 233 L HN 0.354 nan 8.230 nan 0.000 0.433 234 K N -0.241 120.198 120.400 0.064 0.000 2.280 234 K HA -0.095 4.225 4.320 -0.001 0.000 0.202 234 K C 1.862 178.481 176.600 0.031 0.000 1.047 234 K CA 1.422 57.723 56.287 0.023 0.000 0.942 234 K CB -0.040 32.473 32.500 0.022 0.000 0.739 234 K HN 0.438 nan 8.250 nan 0.000 0.457 235 R N -0.754 119.780 120.500 0.056 0.000 2.334 235 R HA 0.144 4.483 4.340 -0.001 0.000 0.212 235 R C -0.104 176.227 176.300 0.051 0.000 0.897 235 R CA 0.139 56.269 56.100 0.050 0.000 1.056 235 R CB 0.519 30.851 30.300 0.054 0.000 1.046 235 R HN -0.037 nan 8.270 nan 0.000 0.513 236 T N 1.514 116.106 114.554 0.062 0.000 2.856 236 T HA 0.058 4.407 4.350 -0.001 0.000 0.292 236 T C 0.156 174.855 174.700 -0.002 0.000 0.980 236 T CA -0.002 62.115 62.100 0.029 0.000 1.091 236 T CB 1.896 70.784 68.868 0.034 0.000 0.936 236 T HN -0.022 nan 8.240 nan 0.000 0.503 237 T N 1.753 116.270 114.554 -0.062 0.000 2.928 237 T HA 0.038 4.388 4.350 -0.001 0.000 0.305 237 T C 1.733 176.341 174.700 -0.153 0.000 1.035 237 T CA 0.033 62.072 62.100 -0.101 0.000 1.145 237 T CB 0.242 69.030 68.868 -0.134 0.000 0.963 237 T HN 0.695 nan 8.240 nan 0.000 0.545 238 S N 3.036 118.702 115.700 -0.056 0.000 2.442 238 S HA -0.136 4.333 4.470 -0.001 0.000 0.236 238 S C 1.410 175.898 174.600 -0.187 0.000 1.007 238 S CA 1.396 59.617 58.200 0.035 0.000 0.965 238 S CB -0.470 62.721 63.200 -0.016 0.000 0.773 238 S HN 0.838 nan 8.310 nan 0.000 0.504 239 D N 0.589 120.775 120.400 -0.356 0.000 2.228 239 D HA -0.132 4.507 4.640 -0.001 0.000 0.203 239 D C 1.356 177.164 176.300 -0.820 0.000 0.988 239 D CA 1.256 54.955 54.000 -0.502 0.000 0.864 239 D CB -0.465 40.096 40.800 -0.398 0.000 0.928 239 D HN 0.666 nan 8.370 nan 0.000 0.469 240 Y N -0.008 119.536 120.300 -1.260 0.000 2.145 240 Y HA -0.209 4.341 4.550 -0.001 0.000 0.286 240 Y C 1.714 177.084 175.900 -0.883 0.000 1.145 240 Y CA 1.491 58.861 58.100 -1.216 0.000 1.148 240 Y CB -0.506 37.204 38.460 -1.249 0.000 0.981 240 Y HN -0.041 nan 8.280 nan 0.000 0.507 241 F N -1.049 118.633 119.950 -0.448 0.000 2.259 241 F HA -0.124 4.402 4.527 -0.001 0.000 0.298 241 F C 2.135 177.621 175.800 -0.522 0.000 1.088 241 F CA 0.690 58.398 58.000 -0.487 0.000 1.358 241 F CB -0.735 38.029 39.000 -0.394 0.000 1.040 241 F HN 0.144 nan 8.300 nan 0.000 0.505 242 L N 0.241 121.232 121.223 -0.386 0.000 2.083 242 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 242 L C 2.179 178.778 176.870 -0.452 0.000 1.083 242 L CA 1.410 55.968 54.840 -0.471 0.000 0.752 242 L CB -0.984 40.817 42.059 -0.430 0.000 0.899 242 L HN 0.178 nan 8.230 nan 0.000 0.433 243 L N -0.524 120.445 121.223 -0.423 0.000 2.042 243 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 243 L C 2.472 179.078 176.870 -0.440 0.000 1.076 243 L CA 1.748 56.337 54.840 -0.419 0.000 0.749 243 L CB -0.948 40.908 42.059 -0.339 0.000 0.893 243 L HN 0.388 nan 8.230 nan 0.000 0.432 244 Q N -0.400 119.120 119.800 -0.467 0.000 2.002 244 Q HA -0.171 4.168 4.340 -0.001 0.000 0.204 244 Q C 2.307 178.154 176.000 -0.254 0.000 0.988 244 Q CA 2.100 57.696 55.803 -0.345 0.000 0.843 244 Q CB -1.161 27.385 28.738 -0.321 0.000 0.908 244 Q HN 0.487 nan 8.270 nan 0.000 0.420 245 V N 1.791 121.540 119.914 -0.275 0.000 2.220 245 V HA -0.299 3.820 4.120 -0.001 0.000 0.250 245 V C 2.617 178.601 176.094 -0.184 0.000 1.056 245 V CA 2.014 64.183 62.300 -0.217 0.000 1.016 245 V CB -0.947 30.685 31.823 -0.318 0.000 0.639 245 V HN 0.260 nan 8.190 nan 0.000 0.446 246 L N -1.032 119.997 121.223 -0.323 0.000 2.079 246 L HA -0.231 4.109 4.340 -0.001 0.000 0.210 246 L C 2.458 179.203 176.870 -0.207 0.000 1.081 246 L CA 1.478 56.094 54.840 -0.374 0.000 0.752 246 L CB -0.529 41.053 42.059 -0.797 0.000 0.896 246 L HN 0.314 nan 8.230 nan 0.000 0.433 247 L N -0.269 120.822 121.223 -0.220 0.000 2.017 247 L HA -0.249 4.091 4.340 -0.001 0.000 0.208 247 L C 2.736 179.591 176.870 -0.024 0.000 1.073 247 L CA 1.259 56.041 54.840 -0.096 0.000 0.745 247 L CB -0.274 41.713 42.059 -0.120 0.000 0.894 247 L HN 0.205 nan 8.230 nan 0.000 0.432 248 K N 0.054 120.432 120.400 -0.037 0.000 2.032 248 K HA -0.266 4.053 4.320 -0.001 0.000 0.209 248 K C 1.940 178.567 176.600 0.045 0.000 1.048 248 K CA 1.746 58.029 56.287 -0.005 0.000 0.927 248 K CB -0.589 31.902 32.500 -0.016 0.000 0.712 248 K HN 0.126 nan 8.250 nan 0.000 0.441 249 F N 1.380 121.272 119.950 -0.096 0.000 2.046 249 F HA -0.204 4.323 4.527 -0.000 0.000 0.297 249 F C 2.427 178.192 175.800 -0.059 0.000 1.123 249 F CA 2.189 60.141 58.000 -0.080 0.000 1.199 249 F CB -0.363 38.572 39.000 -0.109 0.000 0.972 249 F HN 0.034 nan 8.300 nan 0.000 0.474 250 R N -0.229 120.405 120.500 0.223 0.000 2.170 250 R HA -0.198 4.142 4.340 -0.001 0.000 0.242 250 R C 1.921 178.233 176.300 0.020 0.000 1.145 250 R CA 2.049 58.227 56.100 0.129 0.000 0.984 250 R CB -0.624 29.757 30.300 0.135 0.000 0.869 250 R HN 0.535 nan 8.270 nan 0.000 0.455 251 T N -3.153 111.399 114.554 -0.004 0.000 3.054 251 T HA 0.033 4.382 4.350 -0.001 0.000 0.259 251 T C 1.085 175.742 174.700 -0.072 0.000 1.092 251 T CA 0.762 62.846 62.100 -0.026 0.000 1.121 251 T CB 0.136 68.995 68.868 -0.015 0.000 0.912 251 T HN 0.117 nan 8.240 nan 0.000 0.489 252 D N 1.062 121.386 120.400 -0.127 0.000 2.201 252 D HA 0.120 4.759 4.640 -0.001 0.000 0.209 252 D C 2.055 178.213 176.300 -0.236 0.000 0.961 252 D CA 0.728 54.625 54.000 -0.171 0.000 0.861 252 D CB 0.046 40.733 40.800 -0.189 0.000 0.997 252 D HN 0.176 nan 8.370 nan 0.000 0.486 253 K N -0.269 119.901 120.400 -0.384 0.000 2.367 253 K HA 0.185 4.504 4.320 -0.001 0.000 0.194 253 K C 1.037 177.524 176.600 -0.189 0.000 1.027 253 K CA 0.481 56.539 56.287 -0.383 0.000 1.075 253 K CB 0.926 32.969 32.500 -0.761 0.000 0.845 253 K HN 0.183 nan 8.250 nan 0.000 0.529 254 G N 2.740 111.468 108.800 -0.120 0.000 2.166 254 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 254 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 254 G C -0.022 174.883 174.900 0.009 0.000 0.986 254 G CA 1.209 46.286 45.100 -0.038 0.000 0.683 254 G HN 0.456 nan 8.290 nan 0.000 0.527 255 R N -1.517 118.998 120.500 0.025 0.000 2.712 255 R HA 0.626 4.965 4.340 -0.001 0.000 0.272 255 R C -1.468 174.982 176.300 0.250 0.000 1.032 255 R CA -0.953 55.216 56.100 0.114 0.000 0.874 255 R CB 0.322 30.681 30.300 0.099 0.000 1.256 255 R HN -0.045 nan 8.270 nan 0.000 0.468 256 D N 2.073 122.616 120.400 0.239 0.000 2.344 256 D HA 0.238 4.878 4.640 -0.001 0.000 0.244 256 D C -2.043 174.361 176.300 0.173 0.000 1.134 256 D CA -1.367 52.770 54.000 0.229 0.000 0.930 256 D CB 0.611 41.514 40.800 0.172 0.000 1.175 256 D HN 0.377 nan 8.370 nan 0.000 0.437 257 P HA -0.032 nan 4.420 nan 0.000 0.261 257 P C -0.365 176.779 177.300 -0.261 0.000 1.203 257 P CA 0.073 62.840 63.100 -0.555 0.000 0.767 257 P CB 0.540 31.332 31.700 -1.512 0.000 0.785 258 S N 2.388 118.175 115.700 0.145 0.000 2.617 258 S HA 0.287 4.757 4.470 -0.001 0.000 0.283 258 S C 1.564 176.518 174.600 0.590 0.000 1.189 258 S CA -0.193 58.206 58.200 0.331 0.000 1.036 258 S CB 0.698 64.038 63.200 0.234 0.000 1.014 258 S HN 0.438 nan 8.310 nan 0.000 0.522 259 S N 2.143 118.123 115.700 0.467 0.000 2.414 259 S HA -0.050 4.419 4.470 -0.001 0.000 0.227 259 S C 0.953 175.671 174.600 0.197 0.000 1.022 259 S CA 0.659 59.035 58.200 0.294 0.000 0.958 259 S CB -0.519 62.773 63.200 0.154 0.000 0.797 259 S HN 0.798 nan 8.310 nan 0.000 0.493 260 D N 2.414 122.919 120.400 0.176 0.000 2.354 260 D HA -0.049 4.590 4.640 -0.001 0.000 0.216 260 D C 0.793 177.176 176.300 0.139 0.000 0.970 260 D CA 1.599 55.675 54.000 0.126 0.000 0.905 260 D CB -0.304 40.562 40.800 0.109 0.000 0.903 260 D HN 0.735 nan 8.370 nan 0.000 0.508 261 T N -3.087 111.586 114.554 0.199 0.000 3.571 261 T HA 0.067 4.416 4.350 -0.001 0.000 0.292 261 T C 0.984 175.829 174.700 0.243 0.000 0.994 261 T CA -0.698 61.516 62.100 0.189 0.000 0.996 261 T CB -0.396 68.577 68.868 0.174 0.000 1.185 261 T HN -0.053 nan 8.240 nan 0.000 0.482 262 Y N 3.106 123.458 120.300 0.085 0.000 1.956 262 Y HA -0.296 4.253 4.550 -0.001 0.000 0.258 262 Y C 2.337 178.252 175.900 0.024 0.000 1.152 262 Y CA 2.186 60.264 58.100 -0.038 0.000 1.093 262 Y CB -0.180 38.100 38.460 -0.299 0.000 0.945 262 Y HN 0.148 nan 8.280 nan 0.000 0.488 263 E N 0.431 120.706 120.200 0.124 0.000 2.136 263 E HA -0.327 4.023 4.350 -0.001 0.000 0.202 263 E C 2.165 178.749 176.600 -0.028 0.000 1.019 263 E CA 1.841 58.252 56.400 0.018 0.000 0.819 263 E CB -0.495 29.256 29.700 0.085 0.000 0.739 263 E HN 0.758 nan 8.360 nan 0.000 0.458 264 E N 0.273 120.494 120.200 0.035 0.000 2.007 264 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 264 E C 1.643 178.283 176.600 0.066 0.000 0.999 264 E CA 1.578 58.009 56.400 0.052 0.000 0.811 264 E CB 0.064 29.812 29.700 0.080 0.000 0.762 264 E HN 0.122 nan 8.360 nan 0.000 0.450 265 D N 0.262 120.737 120.400 0.126 0.000 2.092 265 D HA -0.138 4.502 4.640 -0.001 0.000 0.193 265 D C 2.203 178.519 176.300 0.028 0.000 0.994 265 D CA 1.441 55.553 54.000 0.187 0.000 0.828 265 D CB -0.666 40.259 40.800 0.209 0.000 0.963 265 D HN 0.099 nan 8.370 nan 0.000 0.450 266 S N 0.748 116.378 115.700 -0.118 0.000 2.399 266 S HA -0.266 4.203 4.470 -0.001 0.000 0.235 266 S C 1.882 176.376 174.600 -0.177 0.000 1.063 266 S CA 1.661 59.673 58.200 -0.313 0.000 1.070 266 S CB -0.312 62.450 63.200 -0.731 0.000 0.904 266 S HN 0.269 nan 8.310 nan 0.000 0.456 267 E N 0.609 120.752 120.200 -0.094 0.000 2.028 267 E HA -0.057 4.292 4.350 -0.001 0.000 0.191 267 E C 2.028 178.637 176.600 0.014 0.000 0.988 267 E CA 0.687 57.064 56.400 -0.038 0.000 0.799 267 E CB -0.376 29.315 29.700 -0.014 0.000 0.755 267 E HN 0.315 nan 8.360 nan 0.000 0.447 268 L N 0.361 121.626 121.223 0.070 0.000 2.012 268 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 268 L C 2.027 178.996 176.870 0.164 0.000 1.073 268 L CA 1.603 56.525 54.840 0.136 0.000 0.748 268 L CB -0.453 41.748 42.059 0.237 0.000 0.891 268 L HN 0.219 nan 8.230 nan 0.000 0.431 269 L N -1.352 119.951 121.223 0.132 0.000 1.989 269 L HA -0.293 4.046 4.340 -0.001 0.000 0.211 269 L C 2.531 179.519 176.870 0.197 0.000 1.071 269 L CA 1.572 56.485 54.840 0.121 0.000 0.749 269 L CB -0.644 41.382 42.059 -0.055 0.000 0.890 269 L HN 0.302 nan 8.230 nan 0.000 0.431 270 L N -0.668 120.603 121.223 0.080 0.000 2.127 270 L HA -0.256 4.083 4.340 -0.001 0.000 0.211 270 L C 2.648 179.575 176.870 0.095 0.000 1.089 270 L CA 1.014 55.920 54.840 0.110 0.000 0.757 270 L CB -0.368 41.691 42.059 -0.001 0.000 0.899 270 L HN 0.365 nan 8.230 nan 0.000 0.434 271 Q N 0.911 120.752 119.800 0.069 0.000 1.965 271 Q HA -0.177 4.162 4.340 -0.001 0.000 0.200 271 Q C 2.104 178.133 176.000 0.048 0.000 0.981 271 Q CA 1.812 57.643 55.803 0.047 0.000 0.834 271 Q CB -0.299 28.464 28.738 0.041 0.000 0.900 271 Q HN 0.415 nan 8.270 nan 0.000 0.426 272 I N 0.583 121.196 120.570 0.071 0.000 2.315 272 I HA -0.315 3.854 4.170 -0.001 0.000 0.251 272 I C 2.628 178.756 176.117 0.018 0.000 1.125 272 I CA 1.388 62.720 61.300 0.052 0.000 1.392 272 I CB -0.469 37.589 38.000 0.097 0.000 1.065 272 I HN 0.326 nan 8.210 nan 0.000 0.424 273 R N 1.237 121.762 120.500 0.041 0.000 2.105 273 R HA -0.206 4.133 4.340 -0.001 0.000 0.239 273 R C 1.921 178.192 176.300 -0.048 0.000 1.135 273 R CA 2.007 58.089 56.100 -0.029 0.000 0.967 273 R CB -0.148 30.183 30.300 0.051 0.000 0.861 273 R HN 0.374 nan 8.270 nan 0.000 0.442 274 N N 1.261 119.952 118.700 -0.014 0.000 2.022 274 N HA -0.188 4.551 4.740 -0.001 0.000 0.195 274 N C 1.398 176.886 175.510 -0.036 0.000 1.063 274 N CA 1.924 54.957 53.050 -0.029 0.000 0.851 274 N CB -0.575 37.905 38.487 -0.011 0.000 1.050 274 N HN 0.397 nan 8.380 nan 0.000 0.425 275 D N 0.740 121.128 120.400 -0.021 0.000 2.133 275 D HA -0.146 4.493 4.640 -0.001 0.000 0.195 275 D C 1.884 178.168 176.300 -0.026 0.000 0.997 275 D CA 1.086 55.074 54.000 -0.020 0.000 0.840 275 D CB -0.745 40.048 40.800 -0.011 0.000 0.947 275 D HN 0.077 nan 8.370 nan 0.000 0.452 276 V N 1.295 121.189 119.914 -0.034 0.000 2.255 276 V HA -0.238 3.882 4.120 -0.001 0.000 0.247 276 V C 2.854 178.921 176.094 -0.046 0.000 1.051 276 V CA 1.395 63.672 62.300 -0.039 0.000 1.018 276 V CB -0.539 31.247 31.823 -0.061 0.000 0.641 276 V HN 0.200 nan 8.190 nan 0.000 0.445 277 L N -0.400 120.772 121.223 -0.085 0.000 2.201 277 L HA -0.138 4.202 4.340 -0.001 0.000 0.212 277 L C 2.247 179.057 176.870 -0.100 0.000 1.105 277 L CA 1.199 55.959 54.840 -0.133 0.000 0.775 277 L CB -0.606 41.324 42.059 -0.215 0.000 0.913 277 L HN 0.376 nan 8.230 nan 0.000 0.440 278 D N -0.595 119.766 120.400 -0.065 0.000 2.149 278 D HA -0.105 4.535 4.640 -0.001 0.000 0.201 278 D C 2.341 178.633 176.300 -0.013 0.000 0.972 278 D CA 1.088 55.062 54.000 -0.043 0.000 0.835 278 D CB 0.039 40.819 40.800 -0.033 0.000 0.966 278 D HN 0.128 nan 8.370 nan 0.000 0.476 279 S N 0.573 116.271 115.700 -0.003 0.000 2.419 279 S HA -0.082 4.387 4.470 -0.001 0.000 0.235 279 S C 1.885 176.517 174.600 0.053 0.000 1.019 279 S CA 0.590 58.802 58.200 0.020 0.000 0.982 279 S CB -0.095 63.117 63.200 0.020 0.000 0.789 279 S HN 0.293 nan 8.310 nan 0.000 0.490 280 L N 0.692 121.951 121.223 0.061 0.000 2.611 280 L HA 0.285 4.625 4.340 -0.001 0.000 0.229 280 L C 1.355 178.294 176.870 0.116 0.000 1.137 280 L CA -0.007 54.919 54.840 0.144 0.000 0.901 280 L CB -0.691 41.470 42.059 0.169 0.000 1.098 280 L HN 0.372 nan 8.230 nan 0.000 0.456 281 G N 1.763 110.590 108.800 0.046 0.000 2.366 281 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.299 281 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.299 281 G C -0.084 174.812 174.900 -0.008 0.000 1.020 281 G CA 0.322 45.439 45.100 0.027 0.000 1.026 281 G HN 0.391 nan 8.290 nan 0.000 0.512 282 I N -0.026 120.494 120.570 -0.085 0.000 2.689 282 I HA 0.418 4.587 4.170 -0.001 0.000 0.299 282 I C 0.803 176.799 176.117 -0.201 0.000 1.059 282 I CA -0.916 60.272 61.300 -0.187 0.000 1.055 282 I CB 2.209 39.982 38.000 -0.378 0.000 1.243 282 I HN 0.264 nan 8.210 nan 0.000 0.425 283 S N 3.873 119.451 115.700 -0.204 0.000 2.481 283 S HA 0.171 4.641 4.470 -0.001 0.000 0.282 283 S C -2.008 172.458 174.600 -0.225 0.000 1.243 283 S CA -0.884 57.212 58.200 -0.174 0.000 1.078 283 S CB 0.459 63.573 63.200 -0.145 0.000 0.916 283 S HN 0.413 nan 8.310 nan 0.000 0.495 284 P HA -0.140 nan 4.420 nan 0.000 0.222 284 P C 0.865 178.068 177.300 -0.161 0.000 1.142 284 P CA 1.102 64.095 63.100 -0.178 0.000 0.788 284 P CB -0.062 31.573 31.700 -0.108 0.000 0.767 285 D N -1.010 119.307 120.400 -0.138 0.000 2.363 285 D HA -0.084 4.556 4.640 -0.001 0.000 0.226 285 D C 1.773 177.990 176.300 -0.138 0.000 1.020 285 D CA 0.263 54.199 54.000 -0.106 0.000 0.892 285 D CB -0.555 40.197 40.800 -0.080 0.000 0.900 285 D HN 0.257 nan 8.370 nan 0.000 0.531 286 L N 0.018 121.106 121.223 -0.224 0.000 2.217 286 L HA -0.000 4.339 4.340 -0.001 0.000 0.211 286 L C 0.592 177.317 176.870 -0.243 0.000 1.107 286 L CA 0.496 55.172 54.840 -0.274 0.000 0.783 286 L CB 0.161 41.939 42.059 -0.468 0.000 0.919 286 L HN 0.018 nan 8.230 nan 0.000 0.442 287 L N 1.540 122.615 121.223 -0.245 0.000 2.277 287 L HA 0.506 4.845 4.340 -0.001 0.000 0.284 287 L C -2.316 174.520 176.870 -0.056 0.000 1.028 287 L CA -2.193 52.535 54.840 -0.187 0.000 0.835 287 L CB 0.417 42.294 42.059 -0.303 0.000 1.215 287 L HN -0.189 nan 8.230 nan 0.000 0.425 288 P HA -0.070 nan 4.420 nan 0.000 0.263 288 P C 0.109 177.543 177.300 0.223 0.000 1.162 288 P CA 0.493 63.650 63.100 0.094 0.000 0.758 288 P CB 0.484 32.248 31.700 0.106 0.000 0.773 289 E N 1.740 122.031 120.200 0.153 0.000 2.274 289 E HA -0.161 4.188 4.350 -0.001 0.000 0.194 289 E C 0.927 177.557 176.600 0.050 0.000 0.996 289 E CA 1.010 57.497 56.400 0.145 0.000 0.840 289 E CB -0.158 29.575 29.700 0.054 0.000 0.772 289 E HN 0.622 nan 8.360 nan 0.000 0.491 290 D N 0.707 121.155 120.400 0.079 0.000 2.336 290 D HA -0.135 4.504 4.640 -0.001 0.000 0.229 290 D C 1.588 177.939 176.300 0.084 0.000 1.061 290 D CA -0.036 53.987 54.000 0.038 0.000 0.875 290 D CB -0.594 40.270 40.800 0.107 0.000 0.904 290 D HN 0.309 nan 8.370 nan 0.000 0.525 291 F N 1.519 121.528 119.950 0.099 0.000 2.161 291 F HA -0.195 4.331 4.527 -0.001 0.000 0.300 291 F C 1.927 177.811 175.800 0.140 0.000 1.089 291 F CA 1.160 59.237 58.000 0.128 0.000 1.282 291 F CB -1.214 37.794 39.000 0.013 0.000 1.010 291 F HN -0.043 nan 8.300 nan 0.000 0.485 292 V N -0.775 118.506 119.914 -1.056 0.000 3.140 292 V HA -0.179 3.940 4.120 -0.001 0.000 0.269 292 V C 2.332 178.389 176.094 -0.062 0.000 1.149 292 V CA 1.505 63.400 62.300 -0.675 0.000 1.162 292 V CB -1.152 30.227 31.823 -0.739 0.000 0.756 292 V HN 0.412 nan 8.190 nan 0.000 0.523 293 R N 0.226 120.646 120.500 -0.134 0.000 2.055 293 R HA 0.055 4.394 4.340 -0.001 0.000 0.226 293 R C 0.954 177.076 176.300 -0.298 0.000 1.135 293 R CA 1.425 57.327 56.100 -0.331 0.000 0.959 293 R CB -0.290 29.521 30.300 -0.815 0.000 0.854 293 R HN 0.700 nan 8.270 nan 0.000 0.431 294 Y N -0.154 120.278 120.300 0.221 0.000 2.839 294 Y HA 0.187 4.736 4.550 -0.001 0.000 0.361 294 Y C 0.678 176.899 175.900 0.536 0.000 1.008 294 Y CA -0.945 57.340 58.100 0.308 0.000 1.534 294 Y CB 0.076 38.583 38.460 0.079 0.000 1.395 294 Y HN 0.151 nan 8.280 nan 0.000 0.534 295 C N -2.756 116.932 119.300 0.647 0.000 3.543 295 C HA 0.530 4.990 4.460 -0.001 0.000 0.281 295 C C -0.577 174.679 174.990 0.443 0.000 2.362 295 C CA -0.826 58.536 59.018 0.573 0.000 1.649 295 C CB -1.780 26.213 27.740 0.422 0.000 3.429 295 C HN 0.212 nan 8.230 nan 0.000 0.407 296 F N 2.174 122.282 119.950 0.263 0.000 2.425 296 F HA 0.717 5.243 4.527 -0.001 0.000 0.331 296 F C 1.175 177.093 175.800 0.196 0.000 1.085 296 F CA 1.133 59.252 58.000 0.198 0.000 1.028 296 F CB 1.568 40.680 39.000 0.186 0.000 1.177 296 F HN 0.530 nan 8.300 nan 0.000 0.487 297 S N 1.367 117.251 115.700 0.307 0.000 3.585 297 S HA -0.209 4.260 4.470 -0.001 0.000 0.638 297 S C -0.708 174.004 174.600 0.186 0.000 2.340 297 S CA 0.058 58.394 58.200 0.226 0.000 2.517 297 S CB -0.583 62.747 63.200 0.217 0.000 0.329 297 S HN 0.708 nan 8.310 nan 0.000 1.795 298 E N 0.720 120.995 120.200 0.126 0.000 2.171 298 E HA 0.489 4.838 4.350 -0.001 0.000 0.271 298 E C -0.669 175.959 176.600 0.046 0.000 0.916 298 E CA -0.412 56.034 56.400 0.078 0.000 0.774 298 E CB 1.336 31.070 29.700 0.057 0.000 1.128 298 E HN 0.464 nan 8.360 nan 0.000 0.403 299 M N 2.562 122.168 119.600 0.010 0.000 2.047 299 M HA 0.258 4.737 4.480 -0.001 0.000 0.342 299 M C 0.944 177.231 176.300 -0.021 0.000 1.058 299 M CA -0.374 54.901 55.300 -0.041 0.000 0.991 299 M CB 1.470 33.969 32.600 -0.169 0.000 1.474 299 M HN 0.759 nan 8.290 nan 0.000 0.419 300 A N 5.327 128.146 122.820 -0.001 0.000 1.944 300 A HA -0.172 4.148 4.320 -0.001 0.000 0.222 300 A C -0.721 176.863 177.584 0.001 0.000 1.237 300 A CA 2.139 54.185 52.037 0.015 0.000 0.668 300 A CB -1.939 17.073 19.000 0.022 0.000 0.830 300 A HN 0.619 nan 8.150 nan 0.000 0.471 301 P HA -0.105 nan 4.420 nan 0.000 0.215 301 P C 1.604 178.911 177.300 0.011 0.000 1.157 301 P CA 1.530 64.627 63.100 -0.005 0.000 0.868 301 P CB -0.173 31.527 31.700 0.001 0.000 0.788 302 V N -0.826 119.113 119.914 0.042 0.000 2.427 302 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 302 V C 2.556 178.666 176.094 0.027 0.000 1.051 302 V CA 1.809 64.179 62.300 0.116 0.000 1.048 302 V CB -1.478 30.443 31.823 0.163 0.000 0.666 302 V HN 0.213 nan 8.190 nan 0.000 0.456 303 C N 0.313 119.619 119.300 0.008 0.000 2.436 303 C HA -0.127 4.332 4.460 -0.001 0.000 0.277 303 C C 3.141 178.117 174.990 -0.023 0.000 1.241 303 C CA 0.913 59.927 59.018 -0.006 0.000 1.721 303 C CB -1.369 26.380 27.740 0.015 0.000 2.043 303 C HN 0.628 nan 8.230 nan 0.000 0.472 304 A N 0.198 123.005 122.820 -0.021 0.000 1.892 304 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 304 A C 2.293 179.824 177.584 -0.088 0.000 1.188 304 A CA 2.494 54.506 52.037 -0.042 0.000 0.631 304 A CB -0.888 18.082 19.000 -0.050 0.000 0.822 304 A HN 0.390 nan 8.150 nan 0.000 0.447 305 V N -0.572 119.258 119.914 -0.140 0.000 2.295 305 V HA -0.224 3.896 4.120 -0.001 0.000 0.246 305 V C 2.588 178.563 176.094 -0.198 0.000 1.049 305 V CA 2.033 64.180 62.300 -0.255 0.000 1.024 305 V CB -0.698 30.786 31.823 -0.565 0.000 0.648 305 V HN 0.389 nan 8.190 nan 0.000 0.447 306 V N 0.793 120.634 119.914 -0.121 0.000 2.358 306 V HA -0.129 3.991 4.120 -0.001 0.000 0.246 306 V C 2.615 178.676 176.094 -0.055 0.000 1.047 306 V CA 2.064 64.361 62.300 -0.004 0.000 1.035 306 V CB -1.342 30.498 31.823 0.029 0.000 0.658 306 V HN 0.612 nan 8.190 nan 0.000 0.452 307 G N -0.140 108.615 108.800 -0.075 0.000 2.471 307 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.219 307 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.219 307 G C 1.533 176.369 174.900 -0.107 0.000 1.125 307 G CA 0.896 45.942 45.100 -0.091 0.000 0.775 307 G HN 0.576 nan 8.290 nan 0.000 0.548 308 G N 1.291 110.027 108.800 -0.106 0.000 2.434 308 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.214 308 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.214 308 G C 1.646 176.457 174.900 -0.149 0.000 1.202 308 G CA 0.815 45.846 45.100 -0.114 0.000 0.788 308 G HN 0.243 nan 8.290 nan 0.000 0.539 309 I N 0.764 121.224 120.570 -0.183 0.000 2.069 309 I HA -0.139 4.030 4.170 -0.001 0.000 0.237 309 I C 2.727 178.700 176.117 -0.239 0.000 1.053 309 I CA 1.008 62.152 61.300 -0.259 0.000 1.311 309 I CB -1.223 36.499 38.000 -0.462 0.000 1.030 309 I HN 0.136 nan 8.210 nan 0.000 0.398 310 L N 1.410 122.511 121.223 -0.203 0.000 2.043 310 L HA -0.195 4.145 4.340 -0.001 0.000 0.212 310 L C 2.526 179.171 176.870 -0.375 0.000 1.075 310 L CA 2.327 57.006 54.840 -0.267 0.000 0.752 310 L CB -1.104 40.819 42.059 -0.226 0.000 0.891 310 L HN 0.252 nan 8.230 nan 0.000 0.432 311 A N -1.281 121.370 122.820 -0.281 0.000 1.873 311 A HA -0.250 4.069 4.320 -0.001 0.000 0.215 311 A C 2.257 179.668 177.584 -0.289 0.000 1.186 311 A CA 1.549 53.416 52.037 -0.282 0.000 0.616 311 A CB -0.687 18.208 19.000 -0.174 0.000 0.823 311 A HN 0.542 nan 8.150 nan 0.000 0.442 312 Q N -0.170 119.494 119.800 -0.226 0.000 2.226 312 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 312 Q C 1.795 177.630 176.000 -0.275 0.000 0.975 312 Q CA 1.640 57.327 55.803 -0.194 0.000 0.866 312 Q CB -0.216 28.444 28.738 -0.131 0.000 0.915 312 Q HN 0.630 nan 8.270 nan 0.000 0.440 313 E N -0.100 119.889 120.200 -0.351 0.000 2.047 313 E HA -0.126 4.223 4.350 -0.001 0.000 0.191 313 E C 2.043 178.406 176.600 -0.396 0.000 0.987 313 E CA 1.057 57.236 56.400 -0.367 0.000 0.799 313 E CB -0.241 29.263 29.700 -0.327 0.000 0.752 313 E HN 0.477 nan 8.360 nan 0.000 0.449 314 I N 0.640 120.803 120.570 -0.680 0.000 2.208 314 I HA -0.263 3.907 4.170 -0.001 0.000 0.245 314 I C 2.440 178.382 176.117 -0.291 0.000 1.097 314 I CA 0.796 61.726 61.300 -0.617 0.000 1.363 314 I CB -0.313 37.279 38.000 -0.681 0.000 1.051 314 I HN -0.066 nan 8.210 nan 0.000 0.413 315 V N 0.967 120.696 119.914 -0.308 0.000 2.343 315 V HA -0.290 3.830 4.120 -0.001 0.000 0.247 315 V C 2.434 178.344 176.094 -0.306 0.000 1.051 315 V CA 1.820 63.924 62.300 -0.326 0.000 1.036 315 V CB -0.721 30.880 31.823 -0.369 0.000 0.654 315 V HN 0.408 nan 8.190 nan 0.000 0.451 316 K N 0.341 120.590 120.400 -0.251 0.000 2.057 316 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 316 K C 2.354 178.892 176.600 -0.104 0.000 1.049 316 K CA 1.493 57.662 56.287 -0.196 0.000 0.931 316 K CB -0.479 31.890 32.500 -0.219 0.000 0.714 316 K HN 0.471 nan 8.250 nan 0.000 0.440 317 A N 1.986 124.762 122.820 -0.073 0.000 1.865 317 A HA -0.172 4.148 4.320 -0.001 0.000 0.217 317 A C 2.247 179.888 177.584 0.094 0.000 1.191 317 A CA 1.479 53.551 52.037 0.059 0.000 0.623 317 A CB -0.820 18.239 19.000 0.099 0.000 0.826 317 A HN 0.162 nan 8.150 nan 0.000 0.444 318 L N 0.348 121.563 121.223 -0.014 0.000 2.027 318 L HA -0.168 4.172 4.340 -0.001 0.000 0.206 318 L C 2.934 179.751 176.870 -0.089 0.000 1.074 318 L CA 1.676 56.487 54.840 -0.048 0.000 0.745 318 L CB -0.728 41.275 42.059 -0.094 0.000 0.898 318 L HN 0.583 nan 8.230 nan 0.000 0.433 319 S N -0.754 114.847 115.700 -0.166 0.000 2.474 319 S HA -0.236 4.233 4.470 -0.001 0.000 0.235 319 S C 1.322 175.869 174.600 -0.088 0.000 0.997 319 S CA 0.807 58.885 58.200 -0.203 0.000 0.949 319 S CB -0.334 62.639 63.200 -0.380 0.000 0.766 319 S HN 0.515 nan 8.310 nan 0.000 0.517 320 Q N 0.209 120.002 119.800 -0.012 0.000 2.480 320 Q HA -0.228 4.111 4.340 -0.001 0.000 0.265 320 Q C 0.002 176.072 176.000 0.117 0.000 1.072 320 Q CA 0.927 56.772 55.803 0.070 0.000 1.018 320 Q CB -1.280 27.457 28.738 -0.001 0.000 1.433 320 Q HN 0.802 nan 8.270 nan 0.000 0.513 321 R N 0.937 121.477 120.500 0.066 0.000 2.494 321 R HA 0.444 4.784 4.340 -0.001 0.000 0.305 321 R C -1.063 175.282 176.300 0.075 0.000 0.959 321 R CA 0.020 56.177 56.100 0.095 0.000 0.864 321 R CB 1.013 31.331 30.300 0.030 0.000 1.159 321 R HN 0.267 nan 8.270 nan 0.000 0.446 322 D N 2.408 122.908 120.400 0.168 0.000 10.737 322 D HA -0.099 4.540 4.640 -0.001 0.000 0.342 322 D C -2.701 173.339 176.300 -0.433 0.000 3.138 322 D CA 0.109 54.125 54.000 0.027 0.000 2.684 322 D CB -0.123 40.666 40.800 -0.019 0.000 1.221 322 D HN 0.468 nan 8.370 nan 0.000 0.944 323 P HA 0.260 nan 4.420 nan 0.000 0.280 323 P C -2.486 174.529 177.300 -0.474 0.000 1.300 323 P CA -0.900 61.689 63.100 -0.850 0.000 0.785 323 P CB 0.341 31.885 31.700 -0.261 0.000 0.874 324 P HA 0.095 nan 4.420 nan 0.000 0.271 324 P C -0.327 176.926 177.300 -0.080 0.000 1.244 324 P CA 0.102 63.023 63.100 -0.298 0.000 0.793 324 P CB 0.207 31.787 31.700 -0.199 0.000 0.984 325 H N 0.351 119.422 119.070 0.002 0.000 2.723 325 H HA 0.209 4.764 4.556 -0.001 0.000 0.294 325 H C 0.273 175.670 175.328 0.115 0.000 1.079 325 H CA -0.472 55.599 56.048 0.038 0.000 1.411 325 H CB 0.251 30.029 29.762 0.027 0.000 1.439 325 H HN 0.207 nan 8.280 nan 0.000 0.474 326 N N 3.231 122.022 118.700 0.152 0.000 2.527 326 N HA -0.007 4.733 4.740 -0.001 0.000 0.236 326 N C -0.336 175.238 175.510 0.108 0.000 0.999 326 N CA -0.416 52.631 53.050 -0.004 0.000 0.935 326 N CB 0.415 38.717 38.487 -0.307 0.000 1.132 326 N HN 0.796 nan 8.380 nan 0.000 0.511 327 N N 2.830 121.660 118.700 0.218 0.000 2.036 327 N HA 0.071 4.810 4.740 -0.001 0.000 0.228 327 N C -0.983 174.592 175.510 0.108 0.000 1.368 327 N CA -0.137 53.013 53.050 0.166 0.000 0.846 327 N CB -0.137 38.443 38.487 0.155 0.000 1.145 327 N HN 0.142 nan 8.380 nan 0.000 0.502 328 F N 1.007 121.092 119.950 0.226 0.000 2.520 328 F HA 0.562 5.088 4.527 -0.001 0.000 0.322 328 F C -1.131 174.714 175.800 0.075 0.000 1.103 328 F CA -1.213 56.879 58.000 0.154 0.000 0.926 328 F CB 1.961 41.073 39.000 0.188 0.000 1.154 328 F HN -0.141 nan 8.300 nan 0.000 0.453 329 F N 5.417 125.370 119.950 0.004 0.000 2.445 329 F HA 0.575 5.102 4.527 -0.001 0.000 0.348 329 F C -1.869 173.898 175.800 -0.055 0.000 1.125 329 F CA -1.605 56.400 58.000 0.010 0.000 0.983 329 F CB 0.573 39.602 39.000 0.049 0.000 1.198 329 F HN 0.215 nan 8.300 nan 0.000 0.436 330 F N 7.736 127.405 119.950 -0.468 0.000 2.375 330 F HA 0.373 4.899 4.527 -0.001 0.000 0.361 330 F C -0.768 174.754 175.800 -0.464 0.000 1.117 330 F CA -0.890 56.914 58.000 -0.326 0.000 1.037 330 F CB 1.133 40.125 39.000 -0.013 0.000 1.192 330 F HN 0.365 nan 8.300 nan 0.000 0.452 331 F N 4.058 123.808 119.950 -0.333 0.000 2.421 331 F HA 0.392 4.918 4.527 -0.001 0.000 0.337 331 F C -0.382 175.454 175.800 0.059 0.000 1.105 331 F CA -0.854 57.063 58.000 -0.139 0.000 1.049 331 F CB 0.980 39.950 39.000 -0.049 0.000 1.139 331 F HN 0.341 nan 8.300 nan 0.000 0.479 332 D N 4.307 124.138 120.400 -0.949 0.000 2.462 332 D HA 0.206 4.846 4.640 -0.001 0.000 0.249 332 D C 1.179 176.794 176.300 -1.142 0.000 1.117 332 D CA -0.090 53.407 54.000 -0.839 0.000 0.900 332 D CB 1.318 41.884 40.800 -0.390 0.000 1.039 332 D HN 0.850 nan 8.370 nan 0.000 0.516 333 G N 3.159 111.345 108.800 -1.024 0.000 2.532 333 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.222 333 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.222 333 G C 1.390 176.252 174.900 -0.063 0.000 1.102 333 G CA 0.572 45.470 45.100 -0.337 0.000 0.742 333 G HN 0.408 nan 8.290 nan 0.000 0.577 334 M N -0.192 119.297 119.600 -0.186 0.000 2.102 334 M HA 0.081 4.560 4.480 -0.001 0.000 0.259 334 M C 2.317 178.503 176.300 -0.189 0.000 1.083 334 M CA 1.113 56.281 55.300 -0.219 0.000 1.141 334 M CB -0.521 31.784 32.600 -0.491 0.000 1.318 334 M HN 0.010 nan 8.290 nan 0.000 0.421 335 K N -0.122 120.140 120.400 -0.229 0.000 2.432 335 K HA 0.108 4.427 4.320 -0.001 0.000 0.196 335 K C 0.901 177.445 176.600 -0.095 0.000 1.038 335 K CA 0.725 56.924 56.287 -0.146 0.000 0.986 335 K CB -0.482 31.940 32.500 -0.130 0.000 0.782 335 K HN 0.647 nan 8.250 nan 0.000 0.485 336 G N 2.389 111.107 108.800 -0.137 0.000 2.198 336 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.257 336 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.257 336 G C -0.282 174.669 174.900 0.085 0.000 1.042 336 G CA -0.095 45.018 45.100 0.022 0.000 0.791 336 G HN 0.231 nan 8.290 nan 0.000 0.502 337 N N 0.113 118.785 118.700 -0.048 0.000 2.405 337 N HA 0.642 5.381 4.740 -0.001 0.000 0.299 337 N C 0.258 175.887 175.510 0.198 0.000 1.075 337 N CA 0.460 53.553 53.050 0.071 0.000 0.884 337 N CB 1.795 40.288 38.487 0.010 0.000 1.194 337 N HN 0.543 nan 8.380 nan 0.000 0.491 338 G N 2.015 111.009 108.800 0.324 0.000 3.405 338 G HA2 0.423 4.383 3.960 -0.001 0.000 0.318 338 G HA3 0.423 4.383 3.960 -0.001 0.000 0.318 338 G C -0.123 175.019 174.900 0.404 0.000 1.597 338 G CA -0.322 45.058 45.100 0.466 0.000 1.022 338 G HN 0.449 nan 8.290 nan 0.000 0.506 339 I N 0.906 121.608 120.570 0.220 0.000 2.532 339 I HA 0.344 4.513 4.170 -0.001 0.000 0.292 339 I C -0.116 176.188 176.117 0.312 0.000 1.014 339 I CA -0.891 60.550 61.300 0.235 0.000 1.340 339 I CB 2.034 40.145 38.000 0.185 0.000 1.422 339 I HN -0.004 nan 8.210 nan 0.000 0.528 340 V N 4.957 125.035 119.914 0.274 0.000 2.349 340 V HA 0.319 4.439 4.120 -0.001 0.000 0.284 340 V C -0.218 176.025 176.094 0.248 0.000 1.014 340 V CA -0.728 61.740 62.300 0.280 0.000 0.826 340 V CB 1.079 32.976 31.823 0.123 0.000 1.009 340 V HN 0.614 nan 8.190 nan 0.000 0.431 341 E N 1.915 122.316 120.200 0.335 0.000 2.214 341 E HA 0.375 4.724 4.350 -0.001 0.000 0.274 341 E C -0.847 175.937 176.600 0.306 0.000 0.977 341 E CA -0.429 56.139 56.400 0.280 0.000 0.827 341 E CB 2.590 32.459 29.700 0.282 0.000 1.130 341 E HN 0.671 nan 8.360 nan 0.000 0.394 342 C N 5.067 124.486 119.300 0.199 0.000 2.258 342 C HA 0.559 5.019 4.460 -0.001 0.000 0.321 342 C C -0.717 174.361 174.990 0.147 0.000 1.168 342 C CA -0.397 58.732 59.018 0.184 0.000 1.531 342 C CB -1.690 26.104 27.740 0.089 0.000 2.095 342 C HN 0.511 nan 8.230 nan 0.000 0.449 343 L N 5.950 127.318 121.223 0.241 0.000 2.354 343 L HA 0.840 5.180 4.340 -0.001 0.000 0.269 343 L C 0.991 177.966 176.870 0.175 0.000 1.005 343 L CA 0.396 55.300 54.840 0.107 0.000 0.819 343 L CB 1.954 43.981 42.059 -0.054 0.000 1.311 343 L HN 0.845 nan 8.230 nan 0.000 0.423 344 G N 1.487 110.309 108.800 0.036 0.000 3.131 344 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.198 344 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.198 344 G C -2.171 172.732 174.900 0.005 0.000 1.435 344 G CA -0.551 44.586 45.100 0.060 0.000 1.016 344 G HN 0.510 nan 8.290 nan 0.000 0.499 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 345 P CB 0.000 31.698 31.700 -0.002 0.000 0.726