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 3loo_1_B DATA FIRST_RESID 4 DATA SEQUENCE LRDGMLVGLG NPLLDISAVV EKDLLNKYDM QPNNAILAEE KHMPMYQELI DATA SEQUENCE EKYQAEYIAG GSVQNSLRVA QWILQRPRTA IFFGCVGQDE YARILEERAT DATA SEQUENCE SNGVNVQYQR SATSPTGTCA VLVTGTQRSL CANLAAANDF TPEHLRSDGN DATA SEQUENCE RAYLQGAQFF YVSGFFFTVS FESALSVAKE AAATGRMFMM NLSAPFVPQF DATA SEQUENCE YKNNLEEIFP YVDVLFGNET EAIALAKEFN YGTEDLREIG KRIAALPKEN DATA SEQUENCE GKRKRIVIIT QGSDPVLLIE AGTDNVREFP VQKLAPEQMV DTNGAGDAFV DATA SEQUENCE GGFLAQLLQS RTVDVCIKCG IWAAREIIQR SGCTFEGEPS F 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.875 176.870 0.008 0.000 1.165 4 L CA 0.000 54.843 54.840 0.004 0.000 0.813 4 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 5 R N -0.030 120.480 120.500 0.017 0.000 2.831 5 R HA 0.836 5.175 4.340 -0.002 0.000 0.266 5 R C -1.260 175.051 176.300 0.018 0.000 1.051 5 R CA -0.980 55.130 56.100 0.018 0.000 0.943 5 R CB 0.304 30.618 30.300 0.024 0.000 1.228 5 R HN 0.273 nan 8.270 nan 0.000 0.467 6 D N 0.074 120.487 120.400 0.021 0.000 2.423 6 D HA 0.334 4.973 4.640 -0.002 0.000 0.238 6 D C 0.979 177.295 176.300 0.027 0.000 1.142 6 D CA 1.737 55.747 54.000 0.017 0.000 0.884 6 D CB 0.504 41.322 40.800 0.031 0.000 1.199 6 D HN 0.848 nan 8.370 nan 0.000 0.438 7 G N 1.435 110.229 108.800 -0.009 0.000 2.160 7 G HA2 -0.357 3.602 3.960 -0.002 0.000 0.251 7 G HA3 -0.357 3.602 3.960 -0.002 0.000 0.251 7 G C 1.049 175.955 174.900 0.009 0.000 1.008 7 G CA 0.592 45.684 45.100 -0.013 0.000 0.724 7 G HN 0.483 nan 8.290 nan 0.000 0.514 8 M N -1.467 118.145 119.600 0.021 0.000 2.229 8 M HA 0.159 4.637 4.480 -0.002 0.000 0.264 8 M C 1.151 177.505 176.300 0.091 0.000 1.063 8 M CA 1.146 56.492 55.300 0.077 0.000 1.114 8 M CB 0.106 32.785 32.600 0.131 0.000 1.387 8 M HN 0.345 nan 8.290 nan 0.000 0.420 9 L N 0.779 122.018 121.223 0.026 0.000 2.325 9 L HA 0.562 4.900 4.340 -0.002 0.000 0.281 9 L C -0.809 176.037 176.870 -0.039 0.000 1.004 9 L CA -0.942 53.902 54.840 0.006 0.000 0.823 9 L CB 1.590 43.646 42.059 -0.006 0.000 1.236 9 L HN -0.083 nan 8.230 nan 0.000 0.415 10 V N 3.097 122.983 119.914 -0.047 0.000 2.513 10 V HA 1.019 5.137 4.120 -0.002 0.000 0.299 10 V C -0.035 176.165 176.094 0.176 0.000 1.035 10 V CA 0.235 62.581 62.300 0.076 0.000 0.889 10 V CB 1.334 33.307 31.823 0.250 0.000 0.988 10 V HN 0.964 nan 8.190 nan 0.000 0.440 11 G N 4.970 113.844 108.800 0.122 0.000 2.416 11 G HA2 0.668 4.627 3.960 -0.002 0.000 0.329 11 G HA3 0.668 4.627 3.960 -0.002 0.000 0.329 11 G C -1.573 173.256 174.900 -0.119 0.000 1.173 11 G CA -0.713 44.452 45.100 0.108 0.000 0.929 11 G HN 0.704 nan 8.290 nan 0.000 0.475 12 L N 1.527 122.565 121.223 -0.308 0.000 2.333 12 L HA 0.869 5.207 4.340 -0.002 0.000 0.280 12 L C 0.646 176.961 176.870 -0.926 0.000 1.004 12 L CA -0.283 54.078 54.840 -0.798 0.000 0.820 12 L CB 1.374 42.821 42.059 -1.019 0.000 1.247 12 L HN 0.857 nan 8.230 nan 0.000 0.416 13 G N 1.988 110.317 108.800 -0.785 0.000 2.606 13 G HA2 0.334 4.293 3.960 -0.002 0.000 0.300 13 G HA3 0.334 4.293 3.960 -0.002 0.000 0.300 13 G C -1.449 173.637 174.900 0.311 0.000 1.360 13 G CA -0.747 44.333 45.100 -0.034 0.000 0.783 13 G HN 0.329 nan 8.290 nan 0.000 0.484 14 N N 2.081 121.025 118.700 0.408 0.000 2.462 14 N HA 0.408 5.147 4.740 -0.002 0.000 0.242 14 N C -2.714 172.962 175.510 0.277 0.000 1.010 14 N CA -1.173 52.067 53.050 0.317 0.000 0.939 14 N CB 1.674 40.278 38.487 0.195 0.000 1.127 14 N HN 0.154 nan 8.380 nan 0.000 0.509 15 P HA 0.237 nan 4.420 nan 0.000 0.280 15 P C -0.687 176.590 177.300 -0.040 0.000 1.300 15 P CA -0.416 62.740 63.100 0.092 0.000 0.785 15 P CB 0.700 32.453 31.700 0.088 0.000 0.874 16 L N 4.269 125.444 121.223 -0.080 0.000 2.362 16 L HA 0.447 4.786 4.340 -0.002 0.000 0.271 16 L C -0.293 176.482 176.870 -0.159 0.000 1.002 16 L CA -0.923 53.849 54.840 -0.114 0.000 0.818 16 L CB 1.734 43.730 42.059 -0.105 0.000 1.298 16 L HN 0.239 nan 8.230 nan 0.000 0.420 17 L N 3.160 124.251 121.223 -0.220 0.000 2.260 17 L HA 0.425 4.764 4.340 -0.002 0.000 0.289 17 L C -0.543 176.204 176.870 -0.206 0.000 1.057 17 L CA 0.027 54.694 54.840 -0.288 0.000 0.811 17 L CB 0.401 42.117 42.059 -0.571 0.000 1.184 17 L HN 0.449 nan 8.230 nan 0.000 0.429 18 D N 5.939 126.266 120.400 -0.121 0.000 2.351 18 D HA 0.285 4.924 4.640 -0.002 0.000 0.251 18 D C -0.256 176.052 176.300 0.014 0.000 1.137 18 D CA 0.656 54.626 54.000 -0.051 0.000 0.879 18 D CB 1.100 41.876 40.800 -0.040 0.000 1.181 18 D HN 0.406 nan 8.370 nan 0.000 0.448 19 I N 1.878 122.478 120.570 0.051 0.000 2.405 19 I HA 0.130 4.298 4.170 -0.002 0.000 0.280 19 I C 0.048 176.176 176.117 0.018 0.000 1.027 19 I CA -0.438 60.915 61.300 0.089 0.000 1.161 19 I CB 0.887 38.993 38.000 0.176 0.000 1.300 19 I HN 0.184 nan 8.210 nan 0.000 0.463 20 S N 5.159 120.850 115.700 -0.015 0.000 2.513 20 S HA 0.964 5.432 4.470 -0.002 0.000 0.299 20 S C -0.687 173.880 174.600 -0.055 0.000 1.087 20 S CA -0.553 57.623 58.200 -0.041 0.000 1.012 20 S CB 2.429 65.609 63.200 -0.033 0.000 1.044 20 S HN 0.730 nan 8.310 nan 0.000 0.485 21 A N 2.275 125.049 122.820 -0.077 0.000 2.577 21 A HA 0.631 4.950 4.320 -0.002 0.000 0.297 21 A C -0.857 176.667 177.584 -0.101 0.000 1.060 21 A CA -0.751 51.242 52.037 -0.073 0.000 0.697 21 A CB 1.091 20.049 19.000 -0.069 0.000 1.281 21 A HN 1.143 nan 8.150 nan 0.000 0.402 22 V N 2.115 121.999 119.914 -0.050 0.000 2.585 22 V HA 0.411 4.529 4.120 -0.002 0.000 0.296 22 V C 0.823 176.870 176.094 -0.078 0.000 1.035 22 V CA 0.553 62.826 62.300 -0.046 0.000 1.084 22 V CB 0.493 32.316 31.823 -0.002 0.000 0.953 22 V HN 1.390 nan 8.190 nan 0.000 0.483 23 V N 2.411 122.252 119.914 -0.122 0.000 3.145 23 V HA 0.789 4.908 4.120 -0.002 0.000 0.311 23 V C -0.666 175.418 176.094 -0.016 0.000 1.238 23 V CA -1.057 61.158 62.300 -0.141 0.000 1.066 23 V CB 2.229 33.823 31.823 -0.381 0.000 1.144 23 V HN 0.787 nan 8.190 nan 0.000 0.465 24 E N -0.341 119.877 120.200 0.030 0.000 2.221 24 E HA 0.457 4.806 4.350 -0.002 0.000 0.268 24 E C 0.013 176.625 176.600 0.021 0.000 0.933 24 E CA -0.871 55.550 56.400 0.035 0.000 0.809 24 E CB 2.058 31.796 29.700 0.062 0.000 1.190 24 E HN 0.549 nan 8.360 nan 0.000 0.406 25 K N 1.203 121.612 120.400 0.015 0.000 2.293 25 K HA -0.262 4.056 4.320 -0.002 0.000 0.204 25 K C 1.228 177.840 176.600 0.019 0.000 1.045 25 K CA 1.456 57.751 56.287 0.013 0.000 0.933 25 K CB -0.015 32.492 32.500 0.011 0.000 0.736 25 K HN 0.570 nan 8.250 nan 0.000 0.463 26 D N 1.175 121.591 120.400 0.027 0.000 2.127 26 D HA -0.214 4.424 4.640 -0.002 0.000 0.190 26 D C 1.796 178.114 176.300 0.030 0.000 1.000 26 D CA 1.162 55.178 54.000 0.027 0.000 0.839 26 D CB -0.131 40.693 40.800 0.040 0.000 0.955 26 D HN 0.061 nan 8.370 nan 0.000 0.446 27 L N 0.034 121.291 121.223 0.056 0.000 2.083 27 L HA -0.048 4.290 4.340 -0.002 0.000 0.209 27 L C 2.397 179.334 176.870 0.111 0.000 1.083 27 L CA 1.072 55.967 54.840 0.092 0.000 0.752 27 L CB -0.363 41.753 42.059 0.095 0.000 0.899 27 L HN 0.163 nan 8.230 nan 0.000 0.433 28 L N -0.354 120.908 121.223 0.064 0.000 1.990 28 L HA -0.283 4.055 4.340 -0.002 0.000 0.213 28 L C 2.277 179.191 176.870 0.072 0.000 1.072 28 L CA 1.774 56.655 54.840 0.069 0.000 0.755 28 L CB -0.917 41.162 42.059 0.034 0.000 0.889 28 L HN 0.418 nan 8.230 nan 0.000 0.432 29 N N -0.031 118.688 118.700 0.033 0.000 2.244 29 N HA -0.198 4.541 4.740 -0.002 0.000 0.183 29 N C 1.725 177.219 175.510 -0.027 0.000 1.016 29 N CA 0.941 53.997 53.050 0.010 0.000 0.866 29 N CB -0.263 38.224 38.487 -0.001 0.000 0.980 29 N HN 0.388 nan 8.380 nan 0.000 0.430 30 K N 0.512 120.875 120.400 -0.062 0.000 2.063 30 K HA -0.142 4.177 4.320 -0.002 0.000 0.208 30 K C 0.322 176.722 176.600 -0.334 0.000 1.048 30 K CA 1.264 57.421 56.287 -0.217 0.000 0.928 30 K CB -0.030 32.302 32.500 -0.280 0.000 0.713 30 K HN 0.177 nan 8.250 nan 0.000 0.442 31 Y N 1.237 121.531 120.300 -0.010 0.000 2.708 31 Y HA 0.134 4.683 4.550 -0.003 0.000 0.287 31 Y C -0.536 175.377 175.900 0.022 0.000 1.145 31 Y CA -0.574 57.516 58.100 -0.017 0.000 1.249 31 Y CB 0.447 38.923 38.460 0.028 0.000 1.152 31 Y HN 0.153 nan 8.280 nan 0.000 0.532 32 D N -0.265 120.195 120.400 0.100 0.000 2.811 32 D HA -0.256 4.382 4.640 -0.002 0.000 0.231 32 D C -0.162 176.222 176.300 0.140 0.000 1.157 32 D CA 0.922 54.979 54.000 0.094 0.000 0.716 32 D CB -1.175 39.667 40.800 0.071 0.000 1.077 32 D HN 0.428 nan 8.370 nan 0.000 0.428 33 M N 1.232 120.914 119.600 0.137 0.000 2.111 33 M HA 0.067 4.545 4.480 -0.002 0.000 0.351 33 M C 0.393 176.734 176.300 0.067 0.000 1.214 33 M CA -0.421 54.947 55.300 0.114 0.000 1.120 33 M CB 1.020 33.684 32.600 0.105 0.000 1.443 33 M HN -0.154 nan 8.290 nan 0.000 0.429 34 Q N 4.501 124.337 119.800 0.061 0.000 2.304 34 Q HA 0.127 4.465 4.340 -0.002 0.000 0.301 34 Q C -2.344 173.676 176.000 0.032 0.000 1.063 34 Q CA -0.789 55.040 55.803 0.043 0.000 0.947 34 Q CB -0.207 28.557 28.738 0.043 0.000 1.201 34 Q HN 0.376 nan 8.270 nan 0.000 0.389 35 P HA -0.006 nan 4.420 nan 0.000 0.277 35 P C 0.096 177.405 177.300 0.014 0.000 1.271 35 P CA -0.426 62.682 63.100 0.014 0.000 0.795 35 P CB 0.431 32.137 31.700 0.009 0.000 1.101 36 N N -0.457 118.248 118.700 0.008 0.000 2.716 36 N HA -0.203 4.535 4.740 -0.002 0.000 0.250 36 N C -0.387 175.133 175.510 0.016 0.000 1.033 36 N CA 0.852 53.907 53.050 0.008 0.000 0.727 36 N CB -1.480 37.009 38.487 0.003 0.000 0.950 36 N HN 0.548 nan 8.380 nan 0.000 0.541 37 N N -0.914 117.802 118.700 0.027 0.000 2.831 37 N HA 0.824 5.563 4.740 -0.002 0.000 0.276 37 N C -1.753 173.800 175.510 0.072 0.000 1.416 37 N CA 0.118 53.195 53.050 0.046 0.000 0.799 37 N CB 1.483 39.999 38.487 0.049 0.000 1.554 37 N HN 0.171 nan 8.380 nan 0.000 0.541 38 A N 0.699 123.595 122.820 0.127 0.000 2.408 38 A HA 0.692 5.011 4.320 -0.002 0.000 0.295 38 A C -0.898 176.863 177.584 0.294 0.000 1.040 38 A CA -0.595 51.560 52.037 0.197 0.000 0.707 38 A CB 0.090 19.258 19.000 0.279 0.000 1.235 38 A HN 0.657 nan 8.150 nan 0.000 0.418 39 I N -0.571 120.086 120.570 0.146 0.000 3.108 39 I HA 0.757 4.926 4.170 -0.002 0.000 0.312 39 I C -1.133 174.907 176.117 -0.128 0.000 1.095 39 I CA -1.320 59.980 61.300 -0.001 0.000 1.000 39 I CB 1.832 39.788 38.000 -0.073 0.000 1.229 39 I HN 0.464 nan 8.210 nan 0.000 0.454 40 L N 3.067 124.117 121.223 -0.289 0.000 2.312 40 L HA 0.639 4.977 4.340 -0.002 0.000 0.281 40 L C 0.605 177.373 176.870 -0.172 0.000 1.070 40 L CA -0.773 53.946 54.840 -0.203 0.000 0.805 40 L CB 1.581 43.512 42.059 -0.214 0.000 1.174 40 L HN 0.857 nan 8.230 nan 0.000 0.434 41 A N 3.430 126.186 122.820 -0.107 0.000 2.477 41 A HA 0.281 4.600 4.320 -0.002 0.000 0.246 41 A C 0.105 177.767 177.584 0.129 0.000 1.078 41 A CA -0.106 51.903 52.037 -0.046 0.000 0.770 41 A CB 0.139 19.218 19.000 0.132 0.000 1.011 41 A HN 0.835 nan 8.150 nan 0.000 0.494 42 E N 1.012 121.463 120.200 0.418 0.000 2.803 42 E HA 0.255 4.604 4.350 -0.002 0.000 0.250 42 E C 0.266 176.986 176.600 0.199 0.000 1.102 42 E CA -0.779 55.779 56.400 0.263 0.000 1.017 42 E CB 0.300 30.137 29.700 0.228 0.000 1.346 42 E HN 0.662 nan 8.360 nan 0.000 0.532 43 E N 0.832 121.092 120.200 0.100 0.000 2.077 43 E HA -0.195 4.153 4.350 -0.002 0.000 0.193 43 E C 1.639 178.271 176.600 0.054 0.000 0.989 43 E CA 1.557 58.000 56.400 0.072 0.000 0.800 43 E CB -0.161 29.564 29.700 0.041 0.000 0.746 43 E HN 0.391 nan 8.360 nan 0.000 0.452 44 K N -0.882 119.504 120.400 -0.024 0.000 2.442 44 K HA -0.127 4.191 4.320 -0.002 0.000 0.198 44 K C 1.207 177.761 176.600 -0.077 0.000 1.044 44 K CA 1.540 57.777 56.287 -0.083 0.000 0.948 44 K CB -0.281 32.114 32.500 -0.174 0.000 0.762 44 K HN 0.293 nan 8.250 nan 0.000 0.472 45 H N -0.360 118.771 119.070 0.102 0.000 2.547 45 H HA 0.202 4.756 4.556 -0.002 0.000 0.272 45 H C 1.702 176.980 175.328 -0.083 0.000 0.971 45 H CA 0.452 56.486 56.048 -0.023 0.000 1.245 45 H CB 0.242 29.984 29.762 -0.034 0.000 1.440 45 H HN 0.025 nan 8.280 nan 0.000 0.540 46 M N 0.629 120.339 119.600 0.183 0.000 2.144 46 M HA -0.080 4.399 4.480 -0.002 0.000 0.260 46 M C -0.711 175.703 176.300 0.190 0.000 1.067 46 M CA 1.330 56.775 55.300 0.240 0.000 1.095 46 M CB -1.802 30.906 32.600 0.180 0.000 1.365 46 M HN 0.210 nan 8.290 nan 0.000 0.406 47 P HA -0.083 nan 4.420 nan 0.000 0.221 47 P C 1.798 179.113 177.300 0.024 0.000 1.150 47 P CA 0.911 64.088 63.100 0.129 0.000 0.800 47 P CB -0.275 31.556 31.700 0.219 0.000 0.787 48 M N -1.708 117.688 119.600 -0.339 0.000 2.202 48 M HA -0.238 4.240 4.480 -0.002 0.000 0.262 48 M C 1.448 177.534 176.300 -0.356 0.000 1.063 48 M CA 1.954 56.862 55.300 -0.652 0.000 1.097 48 M CB -0.430 31.347 32.600 -1.372 0.000 1.382 48 M HN -0.072 nan 8.290 nan 0.000 0.413 49 Y N -0.022 120.238 120.300 -0.067 0.000 2.163 49 Y HA -0.241 4.307 4.550 -0.003 0.000 0.288 49 Y C 2.636 178.575 175.900 0.064 0.000 1.136 49 Y CA 1.622 59.727 58.100 0.008 0.000 1.147 49 Y CB -0.994 37.489 38.460 0.038 0.000 0.987 49 Y HN 0.275 nan 8.280 nan 0.000 0.509 50 Q N 0.783 120.717 119.800 0.223 0.000 2.096 50 Q HA -0.222 4.116 4.340 -0.002 0.000 0.204 50 Q C 2.146 178.227 176.000 0.135 0.000 0.982 50 Q CA 1.962 57.864 55.803 0.164 0.000 0.850 50 Q CB -0.310 28.509 28.738 0.135 0.000 0.901 50 Q HN 0.595 nan 8.270 nan 0.000 0.422 51 E N -0.719 119.561 120.200 0.132 0.000 2.085 51 E HA -0.198 4.150 4.350 -0.002 0.000 0.194 51 E C 1.843 178.590 176.600 0.245 0.000 0.994 51 E CA 1.232 57.733 56.400 0.169 0.000 0.801 51 E CB -0.158 29.674 29.700 0.220 0.000 0.743 51 E HN 0.413 nan 8.360 nan 0.000 0.453 52 L N 0.339 121.676 121.223 0.190 0.000 2.056 52 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 52 L C 2.474 179.436 176.870 0.153 0.000 1.078 52 L CA 0.960 55.915 54.840 0.192 0.000 0.749 52 L CB -0.307 41.765 42.059 0.022 0.000 0.901 52 L HN 0.235 nan 8.230 nan 0.000 0.433 53 I N -0.635 120.000 120.570 0.108 0.000 2.163 53 I HA -0.245 3.923 4.170 -0.002 0.000 0.240 53 I C 2.430 178.569 176.117 0.037 0.000 1.081 53 I CA 1.443 62.769 61.300 0.042 0.000 1.353 53 I CB -0.243 37.813 38.000 0.093 0.000 1.054 53 I HN 0.241 nan 8.210 nan 0.000 0.407 54 E N 0.542 120.778 120.200 0.061 0.000 2.042 54 E HA -0.177 4.171 4.350 -0.002 0.000 0.189 54 E C 2.130 178.725 176.600 -0.008 0.000 0.974 54 E CA 0.733 57.150 56.400 0.028 0.000 0.806 54 E CB 0.033 29.754 29.700 0.036 0.000 0.769 54 E HN 0.298 nan 8.360 nan 0.000 0.451 55 K N 0.169 120.556 120.400 -0.020 0.000 2.062 55 K HA -0.094 4.225 4.320 -0.002 0.000 0.205 55 K C 1.254 177.692 176.600 -0.269 0.000 1.051 55 K CA 1.106 57.287 56.287 -0.177 0.000 0.941 55 K CB 0.075 32.415 32.500 -0.267 0.000 0.719 55 K HN 0.086 nan 8.250 nan 0.000 0.440 56 Y N 1.028 121.321 120.300 -0.011 0.000 2.457 56 Y HA 0.154 4.703 4.550 -0.002 0.000 0.263 56 Y C -0.092 175.785 175.900 -0.039 0.000 1.164 56 Y CA -0.324 57.764 58.100 -0.021 0.000 1.274 56 Y CB 0.682 39.130 38.460 -0.019 0.000 1.097 56 Y HN 0.053 nan 8.280 nan 0.000 0.523 57 Q N -0.723 119.111 119.800 0.057 0.000 2.453 57 Q HA -0.204 4.135 4.340 -0.002 0.000 0.294 57 Q C 0.356 176.335 176.000 -0.035 0.000 1.295 57 Q CA 0.812 56.611 55.803 -0.006 0.000 0.853 57 Q CB -1.945 26.787 28.738 -0.010 0.000 1.193 57 Q HN 0.497 nan 8.270 nan 0.000 0.461 58 A N 0.363 123.161 122.820 -0.037 0.000 2.555 58 A HA 0.172 4.491 4.320 -0.002 0.000 0.233 58 A C 0.547 178.001 177.584 -0.216 0.000 1.060 58 A CA 0.389 52.372 52.037 -0.090 0.000 0.759 58 A CB 0.295 19.253 19.000 -0.070 0.000 0.995 58 A HN 0.338 nan 8.150 nan 0.000 0.506 59 E N 0.199 120.307 120.200 -0.152 0.000 2.277 59 E HA 0.394 4.742 4.350 -0.002 0.000 0.274 59 E C -1.514 175.027 176.600 -0.099 0.000 1.022 59 E CA -0.420 55.894 56.400 -0.143 0.000 0.853 59 E CB 0.497 30.162 29.700 -0.058 0.000 1.086 59 E HN 0.554 nan 8.360 nan 0.000 0.397 60 Y N 3.326 123.596 120.300 -0.049 0.000 2.335 60 Y HA 0.390 4.938 4.550 -0.003 0.000 0.339 60 Y C -0.122 175.721 175.900 -0.096 0.000 0.987 60 Y CA -0.835 57.209 58.100 -0.093 0.000 1.140 60 Y CB 0.749 39.156 38.460 -0.089 0.000 1.173 60 Y HN 0.317 nan 8.280 nan 0.000 0.486 61 I N 2.748 123.351 120.570 0.055 0.000 2.499 61 I HA 0.513 4.682 4.170 -0.002 0.000 0.288 61 I C -0.078 175.988 176.117 -0.086 0.000 1.048 61 I CA -1.440 59.845 61.300 -0.025 0.000 1.062 61 I CB 1.795 39.779 38.000 -0.026 0.000 1.238 61 I HN 0.600 nan 8.210 nan 0.000 0.426 62 A N 4.301 127.049 122.820 -0.119 0.000 2.567 62 A HA 0.544 4.862 4.320 -0.002 0.000 0.240 62 A C 0.580 178.078 177.584 -0.144 0.000 1.053 62 A CA 0.942 52.887 52.037 -0.153 0.000 0.755 62 A CB -0.181 18.711 19.000 -0.181 0.000 0.978 62 A HN 1.032 nan 8.150 nan 0.000 0.507 63 G N 0.010 108.726 108.800 -0.141 0.000 2.947 63 G HA2 0.800 4.759 3.960 -0.002 0.000 0.293 63 G HA3 0.800 4.759 3.960 -0.002 0.000 0.293 63 G C 0.119 174.953 174.900 -0.111 0.000 1.243 63 G CA 0.016 45.049 45.100 -0.113 0.000 0.802 63 G HN 2.451 nan 8.290 nan 0.000 0.560 64 G N -1.334 107.419 108.800 -0.078 0.000 3.019 64 G HA2 0.217 4.175 3.960 -0.002 0.000 0.686 64 G HA3 0.217 4.175 3.960 -0.002 0.000 0.686 64 G C 0.779 175.694 174.900 0.025 0.000 1.056 64 G CA 0.635 45.712 45.100 -0.039 0.000 0.774 64 G HN 1.660 nan 8.290 nan 0.000 0.583 65 S N 0.620 116.399 115.700 0.131 0.000 2.344 65 S HA -0.112 4.357 4.470 -0.002 0.000 0.217 65 S C 2.714 177.429 174.600 0.192 0.000 1.033 65 S CA 2.483 60.812 58.200 0.215 0.000 1.017 65 S CB -0.271 63.184 63.200 0.426 0.000 0.941 65 S HN 1.291 nan 8.310 nan 0.000 0.430 66 V N 1.917 121.970 119.914 0.231 0.000 2.287 66 V HA -0.216 3.902 4.120 -0.002 0.000 0.248 66 V C 2.698 178.908 176.094 0.193 0.000 1.053 66 V CA 2.428 64.901 62.300 0.288 0.000 1.027 66 V CB -0.945 31.053 31.823 0.292 0.000 0.646 66 V HN 0.600 nan 8.190 nan 0.000 0.447 67 Q N 0.022 119.799 119.800 -0.038 0.000 2.061 67 Q HA -0.259 4.080 4.340 -0.002 0.000 0.204 67 Q C 2.223 178.113 176.000 -0.184 0.000 0.984 67 Q CA 2.138 57.693 55.803 -0.413 0.000 0.846 67 Q CB -0.148 28.141 28.738 -0.749 0.000 0.902 67 Q HN 0.646 nan 8.270 nan 0.000 0.421 68 N N -0.082 118.560 118.700 -0.097 0.000 2.060 68 N HA -0.156 4.582 4.740 -0.002 0.000 0.195 68 N C 1.875 177.393 175.510 0.014 0.000 1.028 68 N CA 1.798 54.822 53.050 -0.043 0.000 0.861 68 N CB -0.567 37.922 38.487 0.004 0.000 1.029 68 N HN 0.153 nan 8.380 nan 0.000 0.428 69 S N 0.512 116.240 115.700 0.048 0.000 2.368 69 S HA -0.034 4.435 4.470 -0.002 0.000 0.225 69 S C 1.950 176.560 174.600 0.016 0.000 1.030 69 S CA 0.608 58.822 58.200 0.023 0.000 0.999 69 S CB -0.170 63.044 63.200 0.023 0.000 0.844 69 S HN 0.139 nan 8.310 nan 0.000 0.459 70 L N 1.310 122.556 121.223 0.039 0.000 2.109 70 L HA 0.049 4.388 4.340 -0.002 0.000 0.207 70 L C 2.408 179.287 176.870 0.016 0.000 1.086 70 L CA 1.445 56.301 54.840 0.028 0.000 0.760 70 L CB -0.438 41.657 42.059 0.060 0.000 0.910 70 L HN 0.150 nan 8.230 nan 0.000 0.437 71 R N -1.387 119.104 120.500 -0.015 0.000 2.073 71 R HA -0.116 4.222 4.340 -0.002 0.000 0.234 71 R C 2.193 178.616 176.300 0.206 0.000 1.134 71 R CA 1.355 57.451 56.100 -0.006 0.000 0.952 71 R CB -0.652 29.537 30.300 -0.186 0.000 0.850 71 R HN 0.166 nan 8.270 nan 0.000 0.433 72 V N 1.197 121.268 119.914 0.262 0.000 2.295 72 V HA -0.276 3.842 4.120 -0.002 0.000 0.246 72 V C 2.479 178.762 176.094 0.314 0.000 1.049 72 V CA 2.020 64.568 62.300 0.413 0.000 1.024 72 V CB -0.797 31.183 31.823 0.262 0.000 0.648 72 V HN 0.436 nan 8.190 nan 0.000 0.447 73 A N -0.990 121.905 122.820 0.125 0.000 1.892 73 A HA -0.287 4.032 4.320 -0.002 0.000 0.218 73 A C 2.199 179.816 177.584 0.055 0.000 1.188 73 A CA 1.897 53.952 52.037 0.030 0.000 0.631 73 A CB -0.530 18.442 19.000 -0.047 0.000 0.822 73 A HN 0.526 nan 8.150 nan 0.000 0.447 74 Q N -1.893 117.964 119.800 0.096 0.000 2.119 74 Q HA -0.202 4.137 4.340 -0.002 0.000 0.201 74 Q C 1.862 177.961 176.000 0.165 0.000 0.972 74 Q CA 1.623 57.479 55.803 0.088 0.000 0.847 74 Q CB -0.410 28.369 28.738 0.068 0.000 0.903 74 Q HN 0.939 nan 8.270 nan 0.000 0.433 75 W N 1.233 122.586 121.300 0.089 0.000 2.358 75 W HA -0.137 4.521 4.660 -0.003 0.000 0.303 75 W C 1.694 178.263 176.519 0.084 0.000 1.208 75 W CA 1.156 58.580 57.345 0.131 0.000 1.274 75 W CB -0.454 29.171 29.460 0.276 0.000 1.138 75 W HN 0.031 nan 8.180 nan 0.000 0.515 76 I N 0.111 120.554 120.570 -0.211 0.000 2.202 76 I HA -0.296 3.873 4.170 -0.002 0.000 0.242 76 I C 2.300 178.262 176.117 -0.258 0.000 1.091 76 I CA 0.817 61.873 61.300 -0.406 0.000 1.368 76 I CB -0.868 36.995 38.000 -0.227 0.000 1.058 76 I HN -0.053 nan 8.210 nan 0.000 0.410 77 L N 0.176 121.316 121.223 -0.139 0.000 2.127 77 L HA -0.179 4.159 4.340 -0.002 0.000 0.211 77 L C 1.125 177.938 176.870 -0.095 0.000 1.089 77 L CA 1.401 56.177 54.840 -0.107 0.000 0.757 77 L CB -1.041 40.975 42.059 -0.072 0.000 0.899 77 L HN 0.382 nan 8.230 nan 0.000 0.434 78 Q N 0.173 119.925 119.800 -0.079 0.000 2.416 78 Q HA -0.269 4.069 4.340 -0.002 0.000 0.319 78 Q C 0.284 176.267 176.000 -0.027 0.000 1.318 78 Q CA 0.829 56.606 55.803 -0.043 0.000 0.915 78 Q CB -1.602 27.094 28.738 -0.070 0.000 1.184 78 Q HN 0.529 nan 8.270 nan 0.000 0.444 79 R N 0.250 120.738 120.500 -0.021 0.000 2.680 79 R HA 0.317 4.656 4.340 -0.002 0.000 0.278 79 R C -2.707 173.586 176.300 -0.012 0.000 1.582 79 R CA -1.791 54.298 56.100 -0.018 0.000 1.177 79 R CB 1.376 31.659 30.300 -0.027 0.000 1.232 79 R HN -0.146 nan 8.270 nan 0.000 0.528 80 P HA 0.043 nan 4.420 nan 0.000 0.266 80 P C -0.464 176.824 177.300 -0.019 0.000 1.193 80 P CA 0.299 63.394 63.100 -0.008 0.000 0.770 80 P CB 0.465 32.164 31.700 -0.003 0.000 0.836 81 R N -0.864 119.615 120.500 -0.035 0.000 3.840 81 R HA -0.166 4.172 4.340 -0.002 0.000 0.464 81 R C 1.165 177.431 176.300 -0.057 0.000 0.986 81 R CA 1.358 57.425 56.100 -0.055 0.000 1.305 81 R CB -2.816 27.462 30.300 -0.035 0.000 1.950 81 R HN 0.481 nan 8.270 nan 0.000 0.526 82 T N -0.223 114.305 114.554 -0.042 0.000 2.833 82 T HA 0.040 4.389 4.350 -0.002 0.000 0.269 82 T C 0.919 175.587 174.700 -0.052 0.000 1.054 82 T CA 1.451 63.528 62.100 -0.038 0.000 1.135 82 T CB 0.066 68.913 68.868 -0.034 0.000 0.869 82 T HN 0.502 nan 8.240 nan 0.000 0.466 83 A N 0.706 123.487 122.820 -0.065 0.000 2.337 83 A HA 0.735 5.054 4.320 -0.002 0.000 0.329 83 A C -0.650 176.856 177.584 -0.130 0.000 1.146 83 A CA -0.737 51.257 52.037 -0.072 0.000 0.800 83 A CB 0.814 19.792 19.000 -0.036 0.000 1.220 83 A HN 0.377 nan 8.150 nan 0.000 0.472 84 I N 1.462 121.920 120.570 -0.186 0.000 2.433 84 I HA 0.389 4.558 4.170 -0.002 0.000 0.292 84 I C -1.081 174.861 176.117 -0.292 0.000 1.001 84 I CA -0.345 60.737 61.300 -0.363 0.000 1.119 84 I CB 1.821 39.445 38.000 -0.626 0.000 1.289 84 I HN 0.677 nan 8.210 nan 0.000 0.438 85 F N 6.912 126.598 119.950 -0.441 0.000 2.426 85 F HA 0.604 5.130 4.527 -0.003 0.000 0.348 85 F C -1.348 174.269 175.800 -0.304 0.000 1.124 85 F CA -0.653 57.179 58.000 -0.281 0.000 1.008 85 F CB 0.851 39.764 39.000 -0.144 0.000 1.139 85 F HN 0.128 nan 8.300 nan 0.000 0.452 86 F N 3.961 123.493 119.950 -0.697 0.000 2.436 86 F HA 0.807 5.332 4.527 -0.003 0.000 0.340 86 F C 0.509 175.842 175.800 -0.778 0.000 1.113 86 F CA -0.810 56.965 58.000 -0.374 0.000 1.022 86 F CB 1.791 40.794 39.000 0.005 0.000 1.128 86 F HN 0.687 nan 8.300 nan 0.000 0.466 87 G N 0.490 109.388 108.800 0.162 0.000 2.387 87 G HA2 0.386 4.344 3.960 -0.002 0.000 0.294 87 G HA3 0.386 4.344 3.960 -0.002 0.000 0.294 87 G C -2.404 172.804 174.900 0.513 0.000 1.509 87 G CA -0.821 44.431 45.100 0.253 0.000 0.806 87 G HN 0.794 nan 8.290 nan 0.000 0.546 88 C N 1.464 121.006 119.300 0.404 0.000 2.298 88 C HA 0.841 5.299 4.460 -0.002 0.000 0.323 88 C C 0.626 175.636 174.990 0.032 0.000 1.284 88 C CA 0.071 59.214 59.018 0.208 0.000 1.577 88 C CB -0.448 27.424 27.740 0.220 0.000 2.249 88 C HN 1.194 nan 8.230 nan 0.000 0.497 89 V N 4.399 124.254 119.914 -0.098 0.000 3.177 89 V HA 1.002 5.120 4.120 -0.002 0.000 0.319 89 V C 0.562 176.608 176.094 -0.080 0.000 1.125 89 V CA -0.059 62.132 62.300 -0.182 0.000 1.029 89 V CB 0.999 32.560 31.823 -0.437 0.000 1.119 89 V HN 1.011 nan 8.190 nan 0.000 0.452 90 G N -0.227 108.529 108.800 -0.072 0.000 2.557 90 G HA2 0.490 4.449 3.960 -0.002 0.000 0.292 90 G HA3 0.490 4.449 3.960 -0.002 0.000 0.292 90 G C -0.564 174.316 174.900 -0.034 0.000 1.237 90 G CA -0.735 44.339 45.100 -0.045 0.000 0.978 90 G HN 0.807 nan 8.290 nan 0.000 0.498 91 Q N 0.780 120.564 119.800 -0.027 0.000 2.655 91 Q HA 0.317 4.655 4.340 -0.002 0.000 0.228 91 Q C -1.120 174.860 176.000 -0.035 0.000 1.186 91 Q CA -0.362 55.432 55.803 -0.015 0.000 1.004 91 Q CB 0.592 29.326 28.738 -0.006 0.000 1.242 91 Q HN 0.706 nan 8.270 nan 0.000 0.558 92 D N -2.055 118.321 120.400 -0.041 0.000 2.768 92 D HA -0.043 4.595 4.640 -0.002 0.000 0.327 92 D C 0.431 176.697 176.300 -0.057 0.000 1.302 92 D CA -0.752 53.202 54.000 -0.076 0.000 0.897 92 D CB 0.270 40.985 40.800 -0.142 0.000 1.420 92 D HN 0.149 nan 8.370 nan 0.000 0.494 93 E N -0.903 119.242 120.200 -0.092 0.000 2.216 93 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 93 E C 0.756 177.384 176.600 0.048 0.000 0.988 93 E CA 0.601 56.980 56.400 -0.035 0.000 0.834 93 E CB -0.215 29.457 29.700 -0.048 0.000 0.772 93 E HN 0.441 nan 8.360 nan 0.000 0.479 94 Y N 1.243 121.452 120.300 -0.151 0.000 2.128 94 Y HA -0.164 4.385 4.550 -0.002 0.000 0.284 94 Y C 2.717 178.523 175.900 -0.156 0.000 1.154 94 Y CA 0.841 58.819 58.100 -0.203 0.000 1.149 94 Y CB -1.314 37.016 38.460 -0.216 0.000 0.976 94 Y HN 0.216 nan 8.280 nan 0.000 0.505 95 A N 0.219 123.063 122.820 0.041 0.000 1.892 95 A HA -0.265 4.053 4.320 -0.002 0.000 0.218 95 A C 2.515 180.123 177.584 0.040 0.000 1.188 95 A CA 2.061 54.087 52.037 -0.019 0.000 0.631 95 A CB -0.821 18.163 19.000 -0.026 0.000 0.822 95 A HN 0.375 nan 8.150 nan 0.000 0.447 96 R N -0.214 120.311 120.500 0.042 0.000 2.105 96 R HA -0.125 4.214 4.340 -0.002 0.000 0.239 96 R C 2.000 178.319 176.300 0.032 0.000 1.135 96 R CA 1.818 57.947 56.100 0.049 0.000 0.967 96 R CB -0.469 29.851 30.300 0.033 0.000 0.861 96 R HN 0.608 nan 8.270 nan 0.000 0.442 97 I N 1.013 121.585 120.570 0.004 0.000 2.163 97 I HA -0.335 3.834 4.170 -0.002 0.000 0.243 97 I C 2.333 178.428 176.117 -0.036 0.000 1.085 97 I CA 1.221 62.502 61.300 -0.032 0.000 1.347 97 I CB -0.276 37.671 38.000 -0.089 0.000 1.044 97 I HN 0.198 nan 8.210 nan 0.000 0.408 98 L N 0.016 121.223 121.223 -0.028 0.000 1.994 98 L HA -0.199 4.139 4.340 -0.002 0.000 0.208 98 L C 2.675 179.605 176.870 0.100 0.000 1.071 98 L CA 1.427 56.268 54.840 0.002 0.000 0.745 98 L CB -0.844 41.205 42.059 -0.017 0.000 0.892 98 L HN 0.261 nan 8.230 nan 0.000 0.431 99 E N 0.406 120.739 120.200 0.221 0.000 2.065 99 E HA -0.290 4.059 4.350 -0.002 0.000 0.201 99 E C 2.083 178.704 176.600 0.035 0.000 1.016 99 E CA 1.887 58.398 56.400 0.185 0.000 0.818 99 E CB -0.114 29.707 29.700 0.201 0.000 0.749 99 E HN 0.542 nan 8.360 nan 0.000 0.453 100 E N -0.192 120.021 120.200 0.021 0.000 2.072 100 E HA -0.145 4.204 4.350 -0.002 0.000 0.191 100 E C 2.289 178.864 176.600 -0.042 0.000 0.985 100 E CA 0.479 56.874 56.400 -0.009 0.000 0.801 100 E CB 0.078 29.776 29.700 -0.004 0.000 0.750 100 E HN -0.014 nan 8.360 nan 0.000 0.452 101 R N 0.351 120.813 120.500 -0.064 0.000 2.062 101 R HA -0.022 4.317 4.340 -0.002 0.000 0.231 101 R C 2.184 178.393 176.300 -0.151 0.000 1.136 101 R CA 1.333 57.360 56.100 -0.121 0.000 0.948 101 R CB -0.705 29.504 30.300 -0.153 0.000 0.845 101 R HN 0.161 nan 8.270 nan 0.000 0.430 102 A N -0.178 122.560 122.820 -0.138 0.000 1.933 102 A HA -0.131 4.187 4.320 -0.002 0.000 0.218 102 A C 2.252 179.765 177.584 -0.119 0.000 1.175 102 A CA 2.083 54.026 52.037 -0.158 0.000 0.628 102 A CB -0.753 18.139 19.000 -0.180 0.000 0.814 102 A HN 0.356 nan 8.150 nan 0.000 0.444 103 T N -0.740 113.758 114.554 -0.094 0.000 2.777 103 T HA -0.111 4.238 4.350 -0.002 0.000 0.266 103 T C 2.245 176.918 174.700 -0.045 0.000 1.040 103 T CA 1.603 63.661 62.100 -0.069 0.000 1.141 103 T CB -0.296 68.541 68.868 -0.053 0.000 0.868 103 T HN 0.491 nan 8.240 nan 0.000 0.444 104 S N 1.226 116.898 115.700 -0.047 0.000 2.399 104 S HA -0.119 4.349 4.470 -0.002 0.000 0.231 104 S C 1.963 176.556 174.600 -0.011 0.000 1.022 104 S CA 0.899 59.082 58.200 -0.027 0.000 0.983 104 S CB -0.408 62.767 63.200 -0.041 0.000 0.803 104 S HN 0.398 nan 8.310 nan 0.000 0.480 105 N N 0.376 119.050 118.700 -0.042 0.000 2.457 105 N HA 0.065 4.804 4.740 -0.002 0.000 0.180 105 N C 1.326 176.864 175.510 0.045 0.000 1.050 105 N CA 1.031 54.088 53.050 0.011 0.000 0.906 105 N CB 0.147 38.594 38.487 -0.065 0.000 0.968 105 N HN 0.587 nan 8.380 nan 0.000 0.445 106 G N -0.469 108.331 108.800 0.001 0.000 2.175 106 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.182 106 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.182 106 G C -0.122 174.759 174.900 -0.031 0.000 1.003 106 G CA -0.141 44.958 45.100 -0.002 0.000 0.666 106 G HN 0.129 nan 8.290 nan 0.000 0.506 107 V N 1.480 121.362 119.914 -0.055 0.000 2.637 107 V HA 0.329 4.448 4.120 -0.002 0.000 0.296 107 V C 0.832 176.859 176.094 -0.111 0.000 1.046 107 V CA -0.249 62.002 62.300 -0.082 0.000 1.066 107 V CB 1.502 33.264 31.823 -0.100 0.000 0.968 107 V HN 0.397 nan 8.190 nan 0.000 0.483 108 N N 4.465 123.079 118.700 -0.144 0.000 2.448 108 N HA 0.121 4.860 4.740 -0.002 0.000 0.250 108 N C -0.510 174.852 175.510 -0.247 0.000 1.136 108 N CA -0.238 52.696 53.050 -0.194 0.000 0.953 108 N CB 0.937 39.273 38.487 -0.253 0.000 1.251 108 N HN 0.604 nan 8.380 nan 0.000 0.502 109 V N 2.100 121.870 119.914 -0.239 0.000 2.498 109 V HA 0.439 4.558 4.120 -0.002 0.000 0.279 109 V C -0.270 175.642 176.094 -0.302 0.000 1.048 109 V CA -0.300 61.802 62.300 -0.330 0.000 0.967 109 V CB 1.343 32.801 31.823 -0.609 0.000 0.988 109 V HN 0.436 nan 8.190 nan 0.000 0.473 110 Q N 5.090 124.752 119.800 -0.231 0.000 2.849 110 Q HA 0.364 4.702 4.340 -0.002 0.000 0.289 110 Q C -1.339 174.868 176.000 0.346 0.000 1.012 110 Q CA -0.210 55.616 55.803 0.038 0.000 0.899 110 Q CB 0.877 29.618 28.738 0.004 0.000 1.235 110 Q HN 0.893 nan 8.270 nan 0.000 0.457 111 Y N 0.768 121.238 120.300 0.284 0.000 2.359 111 Y HA 0.103 4.652 4.550 -0.003 0.000 0.330 111 Y C 1.143 177.114 175.900 0.117 0.000 1.143 111 Y CA -0.399 57.841 58.100 0.233 0.000 1.318 111 Y CB 0.493 39.061 38.460 0.179 0.000 1.234 111 Y HN 0.345 nan 8.280 nan 0.000 0.522 112 Q N 3.057 122.833 119.800 -0.040 0.000 2.394 112 Q HA 0.266 4.604 4.340 -0.002 0.000 0.248 112 Q C -0.711 175.284 176.000 -0.009 0.000 0.992 112 Q CA -0.660 54.961 55.803 -0.305 0.000 0.888 112 Q CB 0.622 28.957 28.738 -0.670 0.000 1.257 112 Q HN 0.508 nan 8.270 nan 0.000 0.462 113 R N 1.931 122.433 120.500 0.003 0.000 2.393 113 R HA 0.271 4.610 4.340 -0.002 0.000 0.315 113 R C -0.989 175.309 176.300 -0.003 0.000 0.952 113 R CA -0.442 55.671 56.100 0.022 0.000 0.842 113 R CB 1.756 32.086 30.300 0.049 0.000 1.163 113 R HN 0.600 nan 8.270 nan 0.000 0.450 114 S N 1.413 117.107 115.700 -0.009 0.000 2.489 114 S HA 0.323 4.792 4.470 -0.002 0.000 0.277 114 S C 1.213 175.807 174.600 -0.010 0.000 1.230 114 S CA -0.112 58.081 58.200 -0.011 0.000 1.053 114 S CB 1.147 64.340 63.200 -0.010 0.000 0.955 114 S HN 0.657 nan 8.310 nan 0.000 0.488 115 A N 3.900 126.715 122.820 -0.008 0.000 2.014 115 A HA 0.035 4.354 4.320 -0.002 0.000 0.218 115 A C 1.966 179.542 177.584 -0.013 0.000 1.163 115 A CA 1.773 53.806 52.037 -0.008 0.000 0.652 115 A CB -0.728 18.269 19.000 -0.005 0.000 0.808 115 A HN 0.925 nan 8.150 nan 0.000 0.449 116 T N -3.832 110.713 114.554 -0.014 0.000 3.026 116 T HA 0.212 4.560 4.350 -0.002 0.000 0.245 116 T C 0.832 175.520 174.700 -0.019 0.000 1.004 116 T CA 0.506 62.597 62.100 -0.015 0.000 1.069 116 T CB -0.086 68.776 68.868 -0.011 0.000 1.005 116 T HN 0.183 nan 8.240 nan 0.000 0.472 117 S N 3.656 119.345 115.700 -0.019 0.000 2.578 117 S HA 0.586 5.055 4.470 -0.002 0.000 0.283 117 S C -2.582 171.997 174.600 -0.035 0.000 1.195 117 S CA -1.221 56.965 58.200 -0.023 0.000 1.050 117 S CB 1.303 64.494 63.200 -0.015 0.000 1.012 117 S HN 0.318 nan 8.310 nan 0.000 0.511 118 P HA 0.171 nan 4.420 nan 0.000 0.276 118 P C -0.509 176.768 177.300 -0.039 0.000 1.244 118 P CA -0.414 62.649 63.100 -0.062 0.000 0.801 118 P CB 0.144 31.791 31.700 -0.088 0.000 1.006 119 T N 1.262 115.801 114.554 -0.025 0.000 2.905 119 T HA 0.171 4.519 4.350 -0.002 0.000 0.299 119 T C 1.141 175.843 174.700 0.003 0.000 1.024 119 T CA 0.730 62.824 62.100 -0.009 0.000 1.151 119 T CB -0.280 68.599 68.868 0.019 0.000 0.987 119 T HN 0.578 nan 8.240 nan 0.000 0.535 120 G N 2.924 111.699 108.800 -0.041 0.000 2.559 120 G HA2 0.417 4.376 3.960 -0.002 0.000 0.235 120 G HA3 0.417 4.376 3.960 -0.002 0.000 0.235 120 G C 0.234 175.064 174.900 -0.116 0.000 1.266 120 G CA -0.401 44.655 45.100 -0.073 0.000 0.847 120 G HN 0.885 nan 8.290 nan 0.000 0.583 121 T N -2.704 111.746 114.554 -0.174 0.000 2.883 121 T HA 0.527 4.876 4.350 -0.002 0.000 0.296 121 T C -0.938 173.690 174.700 -0.120 0.000 1.117 121 T CA -0.935 61.044 62.100 -0.202 0.000 1.006 121 T CB 1.853 70.542 68.868 -0.298 0.000 1.191 121 T HN 0.797 nan 8.240 nan 0.000 0.508 122 C N 2.113 121.389 119.300 -0.041 0.000 2.397 122 C HA 0.821 5.280 4.460 -0.002 0.000 0.325 122 C C 0.481 175.535 174.990 0.108 0.000 1.201 122 C CA -0.335 58.703 59.018 0.033 0.000 1.377 122 C CB -0.598 27.113 27.740 -0.049 0.000 2.038 122 C HN 1.243 nan 8.230 nan 0.000 0.457 123 A N 5.030 127.966 122.820 0.193 0.000 2.409 123 A HA 0.566 4.884 4.320 -0.002 0.000 0.267 123 A C -0.332 177.237 177.584 -0.024 0.000 1.127 123 A CA -0.052 52.014 52.037 0.049 0.000 0.795 123 A CB 0.288 19.193 19.000 -0.159 0.000 1.061 123 A HN 0.969 nan 8.150 nan 0.000 0.502 124 V N 5.393 125.285 119.914 -0.036 0.000 2.284 124 V HA 0.222 4.341 4.120 -0.002 0.000 0.274 124 V C -0.241 175.810 176.094 -0.071 0.000 1.023 124 V CA -0.125 62.149 62.300 -0.044 0.000 0.808 124 V CB 0.511 32.316 31.823 -0.030 0.000 1.035 124 V HN 0.723 nan 8.190 nan 0.000 0.445 125 L N 5.307 126.481 121.223 -0.082 0.000 2.260 125 L HA 0.531 4.869 4.340 -0.002 0.000 0.289 125 L C -0.236 176.590 176.870 -0.074 0.000 1.057 125 L CA -0.610 54.166 54.840 -0.106 0.000 0.811 125 L CB 1.343 43.330 42.059 -0.120 0.000 1.184 125 L HN 0.292 nan 8.230 nan 0.000 0.429 126 V N 2.529 122.397 119.914 -0.077 0.000 2.432 126 V HA 0.288 4.406 4.120 -0.002 0.000 0.275 126 V C 0.415 176.481 176.094 -0.047 0.000 1.043 126 V CA -0.187 62.082 62.300 -0.051 0.000 0.925 126 V CB 1.305 33.102 31.823 -0.042 0.000 0.985 126 V HN 0.772 nan 8.190 nan 0.000 0.466 127 T N 4.389 118.924 114.554 -0.031 0.000 3.241 127 T HA 0.596 4.945 4.350 -0.002 0.000 0.387 127 T C 0.782 175.474 174.700 -0.013 0.000 1.451 127 T CA 0.365 62.453 62.100 -0.020 0.000 1.363 127 T CB 0.674 69.532 68.868 -0.016 0.000 1.074 127 T HN 1.322 nan 8.240 nan 0.000 0.598 128 G N 3.285 112.079 108.800 -0.011 0.000 2.609 128 G HA2 -0.384 3.575 3.960 -0.002 0.000 0.288 128 G HA3 -0.384 3.575 3.960 -0.002 0.000 0.288 128 G C 1.220 176.113 174.900 -0.012 0.000 1.211 128 G CA 0.911 46.006 45.100 -0.008 0.000 0.963 128 G HN 0.905 nan 8.290 nan 0.000 0.541 129 T N -0.560 113.987 114.554 -0.011 0.000 3.037 129 T HA 0.351 4.700 4.350 -0.002 0.000 0.252 129 T C 1.094 175.786 174.700 -0.013 0.000 1.073 129 T CA 1.211 63.303 62.100 -0.013 0.000 1.091 129 T CB 0.129 68.990 68.868 -0.012 0.000 0.935 129 T HN 0.683 nan 8.240 nan 0.000 0.488 130 Q N 2.222 122.014 119.800 -0.012 0.000 2.262 130 Q HA 0.224 4.563 4.340 -0.002 0.000 0.272 130 Q C -0.306 175.685 176.000 -0.015 0.000 1.076 130 Q CA -0.053 55.744 55.803 -0.011 0.000 0.905 130 Q CB 0.607 29.340 28.738 -0.008 0.000 1.182 130 Q HN 0.208 nan 8.270 nan 0.000 0.390 131 R N 1.489 121.982 120.500 -0.012 0.000 2.368 131 R HA 0.388 4.727 4.340 -0.002 0.000 0.302 131 R C -0.441 175.854 176.300 -0.008 0.000 1.002 131 R CA -0.309 55.782 56.100 -0.014 0.000 0.929 131 R CB 1.741 32.036 30.300 -0.009 0.000 1.073 131 R HN 0.418 nan 8.270 nan 0.000 0.464 132 S N 2.734 118.424 115.700 -0.017 0.000 2.557 132 S HA 0.620 5.089 4.470 -0.002 0.000 0.291 132 S C -1.295 173.292 174.600 -0.022 0.000 1.116 132 S CA -0.661 57.532 58.200 -0.011 0.000 0.992 132 S CB 0.707 63.900 63.200 -0.013 0.000 1.028 132 S HN 0.297 nan 8.310 nan 0.000 0.484 133 L N 3.356 124.576 121.223 -0.006 0.000 2.362 133 L HA 0.696 5.035 4.340 -0.002 0.000 0.271 133 L C -0.632 176.220 176.870 -0.030 0.000 1.002 133 L CA -0.395 54.437 54.840 -0.013 0.000 0.818 133 L CB 1.766 43.834 42.059 0.014 0.000 1.298 133 L HN 0.785 nan 8.230 nan 0.000 0.420 134 C N 2.995 122.264 119.300 -0.053 0.000 2.522 134 C HA 0.879 5.337 4.460 -0.002 0.000 0.344 134 C C -0.183 174.818 174.990 0.019 0.000 1.104 134 C CA -0.576 58.390 59.018 -0.087 0.000 1.317 134 C CB 0.065 27.679 27.740 -0.211 0.000 1.896 134 C HN 0.927 nan 8.230 nan 0.000 0.443 135 A N 5.005 127.820 122.820 -0.008 0.000 2.274 135 A HA 0.637 4.956 4.320 -0.002 0.000 0.309 135 A C -0.285 177.307 177.584 0.014 0.000 1.226 135 A CA -0.222 51.811 52.037 -0.007 0.000 0.853 135 A CB 0.348 19.294 19.000 -0.090 0.000 1.146 135 A HN 0.914 nan 8.150 nan 0.000 0.518 136 N N 2.845 121.536 118.700 -0.016 0.000 2.546 136 N HA 0.321 5.059 4.740 -0.002 0.000 0.238 136 N C 0.425 175.882 175.510 -0.089 0.000 0.984 136 N CA -0.570 52.434 53.050 -0.076 0.000 0.935 136 N CB 0.529 38.853 38.487 -0.272 0.000 1.122 136 N HN 0.404 nan 8.380 nan 0.000 0.510 137 L N 3.538 124.739 121.223 -0.035 0.000 2.044 137 L HA 0.190 4.528 4.340 -0.002 0.000 0.205 137 L C 1.790 178.652 176.870 -0.014 0.000 1.075 137 L CA 1.779 56.611 54.840 -0.014 0.000 0.747 137 L CB -1.607 40.467 42.059 0.026 0.000 0.903 137 L HN 0.775 nan 8.230 nan 0.000 0.435 138 A N -0.651 122.161 122.820 -0.014 0.000 5.150 138 A HA -0.431 3.888 4.320 -0.002 0.000 0.324 138 A C 2.055 179.638 177.584 -0.001 0.000 1.862 138 A CA 2.656 54.682 52.037 -0.018 0.000 0.710 138 A CB -2.186 16.787 19.000 -0.045 0.000 1.367 138 A HN 0.612 nan 8.150 nan 0.000 0.380 139 A N -1.272 121.543 122.820 -0.008 0.000 1.940 139 A HA 0.234 4.552 4.320 -0.002 0.000 0.219 139 A C 2.747 180.354 177.584 0.039 0.000 1.176 139 A CA 3.150 55.189 52.037 0.003 0.000 0.631 139 A CB -1.344 17.645 19.000 -0.018 0.000 0.814 139 A HN 2.441 nan 8.150 nan 0.000 0.446 140 A N 0.094 122.942 122.820 0.047 0.000 1.986 140 A HA -0.237 4.082 4.320 -0.002 0.000 0.220 140 A C 1.943 179.604 177.584 0.127 0.000 1.171 140 A CA 1.808 53.910 52.037 0.108 0.000 0.640 140 A CB -0.661 18.397 19.000 0.097 0.000 0.811 140 A HN 0.538 nan 8.150 nan 0.000 0.451 141 N N 0.180 118.926 118.700 0.077 0.000 2.453 141 N HA -0.099 4.640 4.740 -0.002 0.000 0.183 141 N C 0.093 175.648 175.510 0.076 0.000 1.041 141 N CA 1.029 54.118 53.050 0.065 0.000 0.900 141 N CB -0.179 38.332 38.487 0.040 0.000 0.961 141 N HN 0.408 nan 8.380 nan 0.000 0.443 142 D N -0.705 119.745 120.400 0.082 0.000 2.328 142 D HA -0.018 4.621 4.640 -0.002 0.000 0.221 142 D C 0.035 176.382 176.300 0.078 0.000 1.072 142 D CA -0.205 53.829 54.000 0.057 0.000 0.850 142 D CB -0.401 40.412 40.800 0.022 0.000 0.922 142 D HN 0.144 nan 8.370 nan 0.000 0.516 143 F N 2.721 122.675 119.950 0.006 0.000 2.608 143 F HA 0.047 4.573 4.527 -0.002 0.000 0.380 143 F C 0.913 176.724 175.800 0.017 0.000 1.083 143 F CA 0.110 58.127 58.000 0.029 0.000 1.266 143 F CB 0.546 39.617 39.000 0.117 0.000 1.076 143 F HN -0.205 nan 8.300 nan 0.000 0.574 144 T N 3.523 117.795 114.554 -0.470 0.000 2.908 144 T HA 0.431 4.779 4.350 -0.002 0.000 0.290 144 T C -2.236 172.265 174.700 -0.332 0.000 1.034 144 T CA -2.040 59.920 62.100 -0.233 0.000 1.010 144 T CB 1.930 70.707 68.868 -0.151 0.000 1.068 144 T HN 0.259 nan 8.240 nan 0.000 0.481 145 P HA -0.129 nan 4.420 nan 0.000 0.218 145 P C 1.492 178.739 177.300 -0.088 0.000 1.148 145 P CA 0.977 64.070 63.100 -0.012 0.000 0.822 145 P CB 0.093 31.790 31.700 -0.005 0.000 0.784 146 E N -1.065 119.073 120.200 -0.103 0.000 2.160 146 E HA -0.256 4.093 4.350 -0.002 0.000 0.195 146 E C 1.875 178.413 176.600 -0.103 0.000 0.991 146 E CA 1.339 57.685 56.400 -0.090 0.000 0.810 146 E CB -1.472 28.187 29.700 -0.067 0.000 0.742 146 E HN 0.435 nan 8.360 nan 0.000 0.466 147 H N 1.309 120.212 119.070 -0.278 0.000 2.390 147 H HA -0.030 4.525 4.556 -0.003 0.000 0.298 147 H C 1.900 177.095 175.328 -0.221 0.000 1.106 147 H CA 1.531 57.412 56.048 -0.277 0.000 1.297 147 H CB -0.208 29.253 29.762 -0.503 0.000 1.375 147 H HN 0.094 nan 8.280 nan 0.000 0.509 148 L N -0.296 120.765 121.223 -0.270 0.000 2.599 148 L HA 0.080 4.418 4.340 -0.002 0.000 0.230 148 L C 1.637 178.378 176.870 -0.215 0.000 1.141 148 L CA 0.477 55.114 54.840 -0.338 0.000 0.877 148 L CB 0.002 41.913 42.059 -0.247 0.000 1.009 148 L HN 0.217 nan 8.230 nan 0.000 0.447 149 R N -0.419 119.983 120.500 -0.164 0.000 2.397 149 R HA 0.135 4.473 4.340 -0.002 0.000 0.241 149 R C 0.951 177.193 176.300 -0.096 0.000 0.914 149 R CA -0.035 55.999 56.100 -0.109 0.000 1.071 149 R CB 0.432 30.681 30.300 -0.085 0.000 1.116 149 R HN 0.294 nan 8.270 nan 0.000 0.524 150 S N 0.640 116.270 115.700 -0.117 0.000 2.580 150 S HA -0.017 4.452 4.470 -0.002 0.000 0.266 150 S C 0.586 175.137 174.600 -0.081 0.000 1.354 150 S CA -0.494 57.653 58.200 -0.089 0.000 1.008 150 S CB 0.938 64.081 63.200 -0.094 0.000 0.898 150 S HN -0.028 nan 8.310 nan 0.000 0.555 151 D N 2.202 122.562 120.400 -0.067 0.000 2.106 151 D HA -0.057 4.582 4.640 -0.002 0.000 0.191 151 D C 2.163 178.402 176.300 -0.102 0.000 0.997 151 D CA 1.982 55.940 54.000 -0.070 0.000 0.834 151 D CB -1.083 39.683 40.800 -0.057 0.000 0.956 151 D HN 0.781 nan 8.370 nan 0.000 0.448 152 G N -0.010 108.717 108.800 -0.121 0.000 2.408 152 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.217 152 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.217 152 G C 1.495 176.231 174.900 -0.275 0.000 1.150 152 G CA 0.637 45.603 45.100 -0.223 0.000 0.776 152 G HN 0.327 nan 8.290 nan 0.000 0.542 153 N N 0.224 118.876 118.700 -0.079 0.000 2.300 153 N HA -0.035 4.704 4.740 -0.002 0.000 0.179 153 N C 2.283 177.832 175.510 0.064 0.000 1.016 153 N CA 0.562 53.672 53.050 0.099 0.000 0.876 153 N CB -0.106 38.362 38.487 -0.032 0.000 0.979 153 N HN 0.394 nan 8.380 nan 0.000 0.432 154 R N 1.231 121.713 120.500 -0.029 0.000 2.115 154 R HA 0.078 4.417 4.340 -0.002 0.000 0.230 154 R C 2.021 178.339 176.300 0.030 0.000 1.111 154 R CA 1.243 57.341 56.100 -0.002 0.000 0.976 154 R CB -0.302 29.979 30.300 -0.032 0.000 0.870 154 R HN 0.037 nan 8.270 nan 0.000 0.445 155 A N 0.954 123.752 122.820 -0.037 0.000 1.933 155 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 155 A C 1.681 179.304 177.584 0.064 0.000 1.175 155 A CA 0.948 52.959 52.037 -0.045 0.000 0.628 155 A CB -0.669 18.236 19.000 -0.159 0.000 0.814 155 A HN 0.408 nan 8.150 nan 0.000 0.444 156 Y N 0.169 120.557 120.300 0.146 0.000 2.145 156 Y HA -0.130 4.418 4.550 -0.002 0.000 0.286 156 Y C 2.239 178.287 175.900 0.245 0.000 1.145 156 Y CA 1.025 59.245 58.100 0.199 0.000 1.148 156 Y CB -0.837 37.809 38.460 0.310 0.000 0.981 156 Y HN 0.187 nan 8.280 nan 0.000 0.507 157 L N -0.534 120.950 121.223 0.435 0.000 2.046 157 L HA -0.265 4.074 4.340 -0.002 0.000 0.208 157 L C 2.335 179.424 176.870 0.366 0.000 1.077 157 L CA 1.499 56.600 54.840 0.435 0.000 0.747 157 L CB -0.660 41.558 42.059 0.265 0.000 0.896 157 L HN 0.261 nan 8.230 nan 0.000 0.432 158 Q N -0.372 119.562 119.800 0.223 0.000 2.167 158 Q HA -0.104 4.235 4.340 -0.002 0.000 0.202 158 Q C 2.272 178.362 176.000 0.150 0.000 0.970 158 Q CA 1.258 57.158 55.803 0.161 0.000 0.855 158 Q CB -0.273 28.518 28.738 0.089 0.000 0.911 158 Q HN 0.599 nan 8.270 nan 0.000 0.438 159 G N 0.832 109.726 108.800 0.157 0.000 2.511 159 G HA2 0.091 4.050 3.960 -0.002 0.000 0.217 159 G HA3 0.091 4.050 3.960 -0.002 0.000 0.217 159 G C 0.480 175.428 174.900 0.080 0.000 1.133 159 G CA 0.376 45.548 45.100 0.119 0.000 0.792 159 G HN 0.370 nan 8.290 nan 0.000 0.539 160 A N -0.241 122.626 122.820 0.078 0.000 2.445 160 A HA 0.474 4.793 4.320 -0.002 0.000 0.242 160 A C 0.987 178.442 177.584 -0.216 0.000 1.075 160 A CA 0.082 52.045 52.037 -0.123 0.000 0.777 160 A CB 0.423 19.200 19.000 -0.372 0.000 1.013 160 A HN 0.386 nan 8.150 nan 0.000 0.493 161 Q N -0.241 119.388 119.800 -0.286 0.000 2.350 161 Q HA 0.279 4.617 4.340 -0.002 0.000 0.225 161 Q C -1.258 174.285 176.000 -0.763 0.000 0.878 161 Q CA 0.534 56.051 55.803 -0.477 0.000 0.935 161 Q CB 0.634 29.033 28.738 -0.565 0.000 1.099 161 Q HN 0.717 nan 8.270 nan 0.000 0.527 162 F N -0.329 119.387 119.950 -0.389 0.000 2.569 162 F HA 0.480 5.006 4.527 -0.003 0.000 0.312 162 F C -0.874 174.642 175.800 -0.473 0.000 1.109 162 F CA -1.072 56.772 58.000 -0.260 0.000 0.919 162 F CB 1.475 40.420 39.000 -0.091 0.000 1.211 162 F HN -0.219 nan 8.300 nan 0.000 0.446 163 F N 2.471 122.601 119.950 0.300 0.000 2.507 163 F HA 0.501 5.026 4.527 -0.003 0.000 0.325 163 F C -1.054 174.771 175.800 0.041 0.000 1.116 163 F CA -1.212 56.900 58.000 0.186 0.000 0.930 163 F CB 1.771 40.935 39.000 0.272 0.000 1.146 163 F HN 0.360 nan 8.300 nan 0.000 0.447 164 Y N 3.057 123.381 120.300 0.040 0.000 2.354 164 Y HA 0.766 5.314 4.550 -0.003 0.000 0.330 164 Y C -1.828 174.015 175.900 -0.094 0.000 1.011 164 Y CA -1.361 56.688 58.100 -0.086 0.000 1.099 164 Y CB 1.539 40.005 38.460 0.010 0.000 1.179 164 Y HN 0.383 nan 8.280 nan 0.000 0.442 165 V N 5.409 124.907 119.914 -0.694 0.000 2.709 165 V HA 0.490 4.609 4.120 -0.002 0.000 0.308 165 V C -0.503 175.247 176.094 -0.573 0.000 1.062 165 V CA -0.826 61.177 62.300 -0.495 0.000 0.901 165 V CB 2.059 33.867 31.823 -0.024 0.000 1.003 165 V HN 0.869 nan 8.190 nan 0.000 0.425 166 S N 2.707 118.170 115.700 -0.394 0.000 2.584 166 S HA 0.406 4.875 4.470 -0.002 0.000 0.273 166 S C 1.445 175.856 174.600 -0.315 0.000 1.311 166 S CA 0.112 58.134 58.200 -0.297 0.000 1.034 166 S CB 1.491 64.662 63.200 -0.048 0.000 0.939 166 S HN 1.150 nan 8.310 nan 0.000 0.513 167 G N 1.213 109.675 108.800 -0.563 0.000 2.469 167 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.220 167 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.220 167 G C 0.896 175.521 174.900 -0.458 0.000 1.136 167 G CA 0.711 45.284 45.100 -0.879 0.000 0.759 167 G HN 0.664 nan 8.290 nan 0.000 0.562 168 F N 0.004 119.862 119.950 -0.154 0.000 2.154 168 F HA -0.042 4.484 4.527 -0.001 0.000 0.301 168 F C 2.180 178.075 175.800 0.159 0.000 1.087 168 F CA 0.637 58.674 58.000 0.062 0.000 1.274 168 F CB -0.989 38.069 39.000 0.097 0.000 1.009 168 F HN 0.190 nan 8.300 nan 0.000 0.485 169 F N -0.630 119.435 119.950 0.191 0.000 2.333 169 F HA -0.174 4.351 4.527 -0.003 0.000 0.300 169 F C 1.935 177.900 175.800 0.274 0.000 1.083 169 F CA 0.813 58.914 58.000 0.169 0.000 1.395 169 F CB -0.555 38.500 39.000 0.091 0.000 1.056 169 F HN -0.160 nan 8.300 nan 0.000 0.529 170 F N 0.347 120.275 119.950 -0.037 0.000 2.269 170 F HA -0.149 4.376 4.527 -0.003 0.000 0.301 170 F C 2.514 178.020 175.800 -0.490 0.000 1.082 170 F CA 1.296 59.151 58.000 -0.243 0.000 1.360 170 F CB -1.901 36.876 39.000 -0.371 0.000 1.041 170 F HN -0.108 nan 8.300 nan 0.000 0.512 171 T N -0.774 113.700 114.554 -0.133 0.000 2.881 171 T HA -0.098 4.251 4.350 -0.002 0.000 0.270 171 T C 2.254 176.935 174.700 -0.031 0.000 1.068 171 T CA 1.244 63.355 62.100 0.018 0.000 1.131 171 T CB -0.261 68.772 68.868 0.276 0.000 0.871 171 T HN 0.101 nan 8.240 nan 0.000 0.479 172 V N -0.824 118.984 119.914 -0.178 0.000 2.908 172 V HA 0.306 4.425 4.120 -0.002 0.000 0.240 172 V C 0.883 176.791 176.094 -0.311 0.000 1.117 172 V CA 0.545 62.707 62.300 -0.230 0.000 1.133 172 V CB 0.977 32.627 31.823 -0.287 0.000 0.857 172 V HN 0.339 nan 8.190 nan 0.000 0.478 173 S N -1.103 114.250 115.700 -0.579 0.000 2.769 173 S HA 0.202 4.670 4.470 -0.002 0.000 0.150 173 S C 0.048 174.469 174.600 -0.299 0.000 1.034 173 S CA -0.584 57.403 58.200 -0.355 0.000 1.096 173 S CB -0.093 63.009 63.200 -0.163 0.000 1.567 173 S HN 0.312 nan 8.310 nan 0.000 0.435 174 F N 2.925 122.683 119.950 -0.320 0.000 2.216 174 F HA 0.024 4.549 4.527 -0.003 0.000 0.300 174 F C 1.971 177.619 175.800 -0.253 0.000 1.085 174 F CA 2.291 60.059 58.000 -0.386 0.000 1.326 174 F CB 0.016 38.724 39.000 -0.488 0.000 1.027 174 F HN 0.715 nan 8.300 nan 0.000 0.497 175 E N -0.223 119.822 120.200 -0.258 0.000 2.058 175 E HA -0.216 4.132 4.350 -0.002 0.000 0.194 175 E C 2.234 178.681 176.600 -0.255 0.000 0.997 175 E CA 1.723 57.961 56.400 -0.270 0.000 0.801 175 E CB -0.239 29.405 29.700 -0.092 0.000 0.746 175 E HN 0.446 nan 8.360 nan 0.000 0.450 176 S N 0.466 116.119 115.700 -0.078 0.000 2.356 176 S HA -0.152 4.317 4.470 -0.002 0.000 0.223 176 S C 2.063 176.653 174.600 -0.016 0.000 1.032 176 S CA 0.976 59.208 58.200 0.054 0.000 1.005 176 S CB -0.356 63.061 63.200 0.362 0.000 0.867 176 S HN 0.502 nan 8.310 nan 0.000 0.449 177 A N 1.520 124.363 122.820 0.038 0.000 1.873 177 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 177 A C 2.171 179.548 177.584 -0.345 0.000 1.193 177 A CA 1.785 53.842 52.037 0.034 0.000 0.629 177 A CB -0.887 18.234 19.000 0.202 0.000 0.826 177 A HN 0.421 nan 8.150 nan 0.000 0.447 178 L N -0.474 120.297 121.223 -0.753 0.000 2.056 178 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 178 L C 2.626 179.128 176.870 -0.614 0.000 1.078 178 L CA 2.467 56.820 54.840 -0.812 0.000 0.749 178 L CB -0.667 40.751 42.059 -1.067 0.000 0.901 178 L HN 0.360 nan 8.230 nan 0.000 0.433 179 S N -1.334 114.092 115.700 -0.458 0.000 2.359 179 S HA -0.174 4.294 4.470 -0.002 0.000 0.224 179 S C 1.965 176.344 174.600 -0.368 0.000 1.035 179 S CA 1.651 59.640 58.200 -0.351 0.000 1.018 179 S CB -0.399 62.661 63.200 -0.234 0.000 0.876 179 S HN 0.316 nan 8.310 nan 0.000 0.448 180 V N 2.150 121.859 119.914 -0.342 0.000 2.343 180 V HA -0.148 3.970 4.120 -0.002 0.000 0.247 180 V C 2.815 178.575 176.094 -0.557 0.000 1.051 180 V CA 1.774 63.836 62.300 -0.396 0.000 1.036 180 V CB -1.394 30.297 31.823 -0.220 0.000 0.654 180 V HN 0.609 nan 8.190 nan 0.000 0.451 181 A N -0.039 122.295 122.820 -0.809 0.000 1.865 181 A HA -0.273 4.045 4.320 -0.002 0.000 0.217 181 A C 2.289 179.478 177.584 -0.659 0.000 1.191 181 A CA 2.191 53.525 52.037 -1.171 0.000 0.623 181 A CB -0.496 17.623 19.000 -1.468 0.000 0.826 181 A HN 0.553 nan 8.150 nan 0.000 0.444 182 K N -0.831 119.117 120.400 -0.753 0.000 2.097 182 K HA -0.195 4.124 4.320 -0.002 0.000 0.206 182 K C 2.100 178.522 176.600 -0.296 0.000 1.049 182 K CA 1.602 57.508 56.287 -0.634 0.000 0.933 182 K CB -0.097 32.020 32.500 -0.640 0.000 0.717 182 K HN 0.555 nan 8.250 nan 0.000 0.442 183 E N 1.131 121.157 120.200 -0.289 0.000 2.107 183 E HA -0.098 4.251 4.350 -0.002 0.000 0.191 183 E C 1.749 178.285 176.600 -0.106 0.000 0.982 183 E CA 1.200 57.493 56.400 -0.179 0.000 0.809 183 E CB -0.083 29.503 29.700 -0.191 0.000 0.756 183 E HN 0.263 nan 8.360 nan 0.000 0.459 184 A N 1.034 123.764 122.820 -0.149 0.000 1.865 184 A HA -0.089 4.229 4.320 -0.002 0.000 0.217 184 A C 2.490 180.141 177.584 0.112 0.000 1.191 184 A CA 2.260 54.334 52.037 0.062 0.000 0.623 184 A CB -1.213 17.901 19.000 0.190 0.000 0.826 184 A HN 0.405 nan 8.150 nan 0.000 0.444 185 A N -0.292 122.583 122.820 0.091 0.000 1.902 185 A HA 0.165 4.483 4.320 -0.002 0.000 0.217 185 A C 2.475 180.120 177.584 0.101 0.000 1.181 185 A CA 2.121 54.247 52.037 0.148 0.000 0.623 185 A CB -1.003 18.160 19.000 0.273 0.000 0.818 185 A HN 1.140 nan 8.150 nan 0.000 0.443 186 A N -0.551 122.304 122.820 0.059 0.000 2.067 186 A HA 0.002 4.321 4.320 -0.002 0.000 0.219 186 A C 2.046 179.655 177.584 0.041 0.000 1.158 186 A CA 2.059 54.121 52.037 0.042 0.000 0.661 186 A CB -0.872 18.134 19.000 0.010 0.000 0.801 186 A HN 0.792 nan 8.150 nan 0.000 0.452 187 T N -4.977 109.608 114.554 0.052 0.000 3.134 187 T HA 0.438 4.786 4.350 -0.002 0.000 0.260 187 T C 1.190 175.928 174.700 0.062 0.000 1.027 187 T CA 0.883 63.016 62.100 0.055 0.000 0.913 187 T CB 0.070 68.976 68.868 0.065 0.000 1.046 187 T HN 1.571 nan 8.240 nan 0.000 0.553 188 G N 1.956 110.799 108.800 0.071 0.000 2.168 188 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.257 188 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.257 188 G C 0.095 175.037 174.900 0.071 0.000 0.997 188 G CA -0.019 45.122 45.100 0.068 0.000 0.708 188 G HN 0.677 nan 8.290 nan 0.000 0.520 189 R N -0.854 119.714 120.500 0.113 0.000 2.500 189 R HA 0.603 4.941 4.340 -0.002 0.000 0.277 189 R C 0.852 177.284 176.300 0.219 0.000 1.026 189 R CA -0.807 55.364 56.100 0.117 0.000 1.058 189 R CB 0.684 31.110 30.300 0.210 0.000 1.078 189 R HN 0.272 nan 8.270 nan 0.000 0.509 190 M N 2.763 122.461 119.600 0.163 0.000 2.227 190 M HA 0.103 4.581 4.480 -0.002 0.000 0.349 190 M C -0.776 175.823 176.300 0.498 0.000 1.443 190 M CA 0.467 55.954 55.300 0.312 0.000 1.110 190 M CB 0.278 33.091 32.600 0.356 0.000 1.773 190 M HN 0.397 nan 8.290 nan 0.000 0.463 191 F N 5.359 125.515 119.950 0.344 0.000 2.426 191 F HA 0.617 5.142 4.527 -0.003 0.000 0.348 191 F C -0.939 175.064 175.800 0.338 0.000 1.124 191 F CA -0.592 57.632 58.000 0.374 0.000 1.008 191 F CB 0.869 40.041 39.000 0.287 0.000 1.139 191 F HN 0.476 nan 8.300 nan 0.000 0.452 192 M N 7.820 127.294 119.600 -0.210 0.000 2.530 192 M HA 0.625 5.103 4.480 -0.002 0.000 0.307 192 M C -0.828 175.479 176.300 0.011 0.000 1.161 192 M CA -0.701 54.638 55.300 0.064 0.000 0.903 192 M CB 2.563 35.341 32.600 0.296 0.000 1.711 192 M HN 0.717 nan 8.290 nan 0.000 0.451 193 M N 0.106 119.842 119.600 0.225 0.000 2.683 193 M HA 0.647 5.126 4.480 -0.002 0.000 0.274 193 M C -1.845 174.650 176.300 0.325 0.000 1.272 193 M CA -0.847 54.553 55.300 0.167 0.000 0.833 193 M CB 2.327 35.033 32.600 0.176 0.000 1.708 193 M HN 0.528 nan 8.290 nan 0.000 0.463 194 N N 0.735 119.507 118.700 0.120 0.000 2.284 194 N HA 0.491 5.230 4.740 -0.002 0.000 0.300 194 N C -0.043 175.389 175.510 -0.130 0.000 1.047 194 N CA -0.451 52.666 53.050 0.112 0.000 0.821 194 N CB 2.479 41.025 38.487 0.098 0.000 1.337 194 N HN 0.964 nan 8.380 nan 0.000 0.482 195 L N 1.831 122.985 121.223 -0.115 0.000 2.191 195 L HA -0.165 4.173 4.340 -0.002 0.000 0.212 195 L C 1.322 177.917 176.870 -0.458 0.000 1.103 195 L CA 0.722 55.425 54.840 -0.229 0.000 0.769 195 L CB -0.266 41.703 42.059 -0.149 0.000 0.908 195 L HN 0.691 nan 8.230 nan 0.000 0.438 196 S N -1.654 113.743 115.700 -0.505 0.000 1.619 196 S HA -0.261 4.207 4.470 -0.002 0.000 0.235 196 S C 0.363 174.450 174.600 -0.855 0.000 0.805 196 S CA 1.321 58.949 58.200 -0.954 0.000 1.403 196 S CB -0.868 61.313 63.200 -1.698 0.000 1.782 196 S HN 0.720 nan 8.310 nan 0.000 0.524 197 A N -0.372 122.001 122.820 -0.745 0.000 2.605 197 A HA 0.684 5.003 4.320 -0.002 0.000 0.294 197 A C -2.826 174.474 177.584 -0.474 0.000 1.062 197 A CA -0.701 51.022 52.037 -0.523 0.000 0.682 197 A CB 0.666 19.318 19.000 -0.581 0.000 1.278 197 A HN 0.048 nan 8.150 nan 0.000 0.410 198 P HA -0.109 nan 4.420 nan 0.000 0.219 198 P C 1.184 178.340 177.300 -0.240 0.000 1.146 198 P CA 1.669 64.649 63.100 -0.201 0.000 0.808 198 P CB -0.169 31.471 31.700 -0.100 0.000 0.779 199 F N -1.882 117.892 119.950 -0.294 0.000 2.365 199 F HA -0.042 4.484 4.527 -0.002 0.000 0.300 199 F C 1.603 177.063 175.800 -0.566 0.000 1.090 199 F CA 0.537 58.150 58.000 -0.645 0.000 1.408 199 F CB -1.817 36.658 39.000 -0.874 0.000 1.060 199 F HN -0.275 nan 8.300 nan 0.000 0.534 200 V N 2.470 122.067 119.914 -0.528 0.000 2.261 200 V HA -0.171 3.947 4.120 -0.002 0.000 0.246 200 V C 0.066 176.162 176.094 0.004 0.000 1.047 200 V CA 2.272 64.478 62.300 -0.156 0.000 1.015 200 V CB -1.931 29.687 31.823 -0.343 0.000 0.642 200 V HN 0.243 nan 8.190 nan 0.000 0.446 201 P HA -0.165 nan 4.420 nan 0.000 0.217 201 P C 1.560 178.884 177.300 0.040 0.000 1.150 201 P CA 1.375 64.478 63.100 0.004 0.000 0.832 201 P CB 0.011 31.666 31.700 -0.075 0.000 0.787 202 Q N -0.973 118.806 119.800 -0.035 0.000 1.975 202 Q HA -0.146 4.193 4.340 -0.002 0.000 0.205 202 Q C 2.141 178.216 176.000 0.126 0.000 0.990 202 Q CA 1.499 57.311 55.803 0.016 0.000 0.845 202 Q CB -0.624 28.079 28.738 -0.058 0.000 0.913 202 Q HN 0.183 nan 8.270 nan 0.000 0.420 203 F N -1.332 118.516 119.950 -0.171 0.000 2.259 203 F HA -0.060 4.465 4.527 -0.002 0.000 0.298 203 F C 0.964 176.463 175.800 -0.502 0.000 1.088 203 F CA 0.620 58.344 58.000 -0.461 0.000 1.358 203 F CB -0.317 38.131 39.000 -0.919 0.000 1.040 203 F HN 0.099 nan 8.300 nan 0.000 0.505 204 Y N -0.516 119.951 120.300 0.278 0.000 2.713 204 Y HA 0.285 4.834 4.550 -0.003 0.000 0.269 204 Y C 1.621 177.563 175.900 0.069 0.000 1.106 204 Y CA -1.142 57.046 58.100 0.147 0.000 1.174 204 Y CB -0.662 37.929 38.460 0.219 0.000 1.186 204 Y HN -0.055 nan 8.280 nan 0.000 0.555 205 K N 0.989 121.490 120.400 0.168 0.000 2.089 205 K HA -0.265 4.054 4.320 -0.002 0.000 0.210 205 K C 1.283 177.923 176.600 0.066 0.000 1.048 205 K CA 2.161 58.551 56.287 0.171 0.000 0.926 205 K CB 0.051 32.632 32.500 0.135 0.000 0.714 205 K HN 0.339 nan 8.250 nan 0.000 0.448 206 N N 0.831 119.527 118.700 -0.007 0.000 2.216 206 N HA -0.105 4.634 4.740 -0.002 0.000 0.183 206 N C 1.431 176.833 175.510 -0.180 0.000 1.017 206 N CA 1.057 54.058 53.050 -0.082 0.000 0.861 206 N CB -0.477 37.965 38.487 -0.075 0.000 0.986 206 N HN 0.278 nan 8.380 nan 0.000 0.428 207 N N 1.351 119.853 118.700 -0.331 0.000 2.036 207 N HA -0.116 4.623 4.740 -0.002 0.000 0.195 207 N C 1.720 177.037 175.510 -0.322 0.000 1.037 207 N CA 0.593 53.131 53.050 -0.854 0.000 0.855 207 N CB -0.679 37.105 38.487 -1.171 0.000 1.033 207 N HN 0.089 nan 8.380 nan 0.000 0.423 208 L N 1.793 122.965 121.223 -0.085 0.000 1.971 208 L HA -0.179 4.160 4.340 -0.002 0.000 0.215 208 L C 2.099 178.744 176.870 -0.376 0.000 1.072 208 L CA 1.607 56.281 54.840 -0.277 0.000 0.758 208 L CB -1.249 40.693 42.059 -0.195 0.000 0.889 208 L HN 0.313 nan 8.230 nan 0.000 0.433 209 E N -1.003 119.153 120.200 -0.074 0.000 2.118 209 E HA -0.273 4.076 4.350 -0.002 0.000 0.195 209 E C 2.126 178.773 176.600 0.077 0.000 0.992 209 E CA 1.355 57.776 56.400 0.036 0.000 0.804 209 E CB -0.103 29.565 29.700 -0.053 0.000 0.741 209 E HN 0.552 nan 8.360 nan 0.000 0.458 210 E N 0.547 120.785 120.200 0.064 0.000 2.107 210 E HA -0.124 4.225 4.350 -0.002 0.000 0.191 210 E C 2.024 178.807 176.600 0.305 0.000 0.982 210 E CA 0.518 57.022 56.400 0.172 0.000 0.809 210 E CB 0.087 29.899 29.700 0.186 0.000 0.756 210 E HN 0.217 nan 8.360 nan 0.000 0.459 211 I N 0.029 120.779 120.570 0.299 0.000 3.030 211 I HA -0.138 4.031 4.170 -0.002 0.000 0.270 211 I C 1.225 177.598 176.117 0.427 0.000 1.211 211 I CA 0.139 61.669 61.300 0.383 0.000 1.479 211 I CB 0.081 38.304 38.000 0.371 0.000 1.105 211 I HN 0.089 nan 8.210 nan 0.000 0.447 212 F N 2.003 122.123 119.950 0.284 0.000 2.154 212 F HA -0.116 4.411 4.527 -0.000 0.000 0.301 212 F C -0.479 175.353 175.800 0.052 0.000 1.087 212 F CA 1.080 59.200 58.000 0.200 0.000 1.274 212 F CB -2.538 36.584 39.000 0.204 0.000 1.009 212 F HN 0.151 nan 8.300 nan 0.000 0.485 213 P HA -0.191 nan 4.420 nan 0.000 0.220 213 P C 0.708 177.759 177.300 -0.415 0.000 1.144 213 P CA 1.628 64.547 63.100 -0.302 0.000 0.800 213 P CB -0.331 30.981 31.700 -0.646 0.000 0.772 214 Y N -2.639 117.739 120.300 0.131 0.000 2.458 214 Y HA 0.178 4.727 4.550 -0.001 0.000 0.256 214 Y C 0.786 176.809 175.900 0.205 0.000 1.159 214 Y CA -0.422 57.716 58.100 0.065 0.000 1.261 214 Y CB -0.250 38.130 38.460 -0.133 0.000 1.119 214 Y HN -0.322 nan 8.280 nan 0.000 0.524 215 V N 1.946 122.099 119.914 0.399 0.000 2.385 215 V HA 0.058 4.177 4.120 -0.002 0.000 0.269 215 V C 0.387 176.653 176.094 0.286 0.000 1.043 215 V CA -0.338 62.257 62.300 0.491 0.000 0.906 215 V CB 1.269 33.422 31.823 0.551 0.000 0.995 215 V HN 0.335 nan 8.190 nan 0.000 0.467 216 D N 2.703 123.277 120.400 0.289 0.000 2.240 216 D HA 0.059 4.698 4.640 -0.002 0.000 0.206 216 D C 0.424 176.772 176.300 0.079 0.000 0.963 216 D CA 1.144 55.251 54.000 0.178 0.000 0.863 216 D CB 1.482 42.414 40.800 0.220 0.000 0.973 216 D HN 0.426 nan 8.370 nan 0.000 0.501 217 V N 0.899 120.838 119.914 0.041 0.000 2.808 217 V HA 0.491 4.610 4.120 -0.002 0.000 0.308 217 V C -2.042 173.893 176.094 -0.265 0.000 1.099 217 V CA -0.925 61.262 62.300 -0.188 0.000 0.920 217 V CB 2.460 34.072 31.823 -0.353 0.000 1.014 217 V HN -0.097 nan 8.190 nan 0.000 0.425 218 L N 6.945 127.959 121.223 -0.347 0.000 2.325 218 L HA 0.773 5.111 4.340 -0.002 0.000 0.281 218 L C -1.163 175.472 176.870 -0.392 0.000 1.004 218 L CA 0.017 54.718 54.840 -0.232 0.000 0.823 218 L CB 1.306 43.296 42.059 -0.115 0.000 1.236 218 L HN 0.643 nan 8.230 nan 0.000 0.415 219 F N 3.249 123.189 119.950 -0.017 0.000 2.399 219 F HA 0.892 5.418 4.527 -0.002 0.000 0.328 219 F C 1.031 176.795 175.800 -0.060 0.000 1.084 219 F CA -0.111 57.859 58.000 -0.050 0.000 1.053 219 F CB 1.927 40.915 39.000 -0.021 0.000 1.209 219 F HN 0.612 nan 8.300 nan 0.000 0.502 220 G N 0.918 109.777 108.800 0.098 0.000 2.489 220 G HA2 0.360 4.318 3.960 -0.002 0.000 0.291 220 G HA3 0.360 4.318 3.960 -0.002 0.000 0.291 220 G C -1.973 172.893 174.900 -0.056 0.000 1.487 220 G CA -1.170 43.924 45.100 -0.010 0.000 0.795 220 G HN 0.703 nan 8.290 nan 0.000 0.513 221 N N -0.720 117.931 118.700 -0.082 0.000 2.448 221 N HA 0.248 4.987 4.740 -0.002 0.000 0.274 221 N C 1.351 176.815 175.510 -0.077 0.000 1.239 221 N CA 0.012 53.008 53.050 -0.090 0.000 0.982 221 N CB 0.801 39.236 38.487 -0.086 0.000 1.199 221 N HN 0.631 nan 8.380 nan 0.000 0.576 222 E N -0.349 119.810 120.200 -0.068 0.000 2.077 222 E HA -0.181 4.167 4.350 -0.002 0.000 0.193 222 E C 0.915 177.483 176.600 -0.053 0.000 0.989 222 E CA 1.836 58.204 56.400 -0.053 0.000 0.800 222 E CB -1.235 28.440 29.700 -0.042 0.000 0.746 222 E HN 0.675 nan 8.360 nan 0.000 0.452 223 T N 1.496 116.017 114.554 -0.055 0.000 2.737 223 T HA -0.122 4.227 4.350 -0.002 0.000 0.265 223 T C 1.730 176.384 174.700 -0.076 0.000 1.038 223 T CA 1.743 63.810 62.100 -0.055 0.000 1.144 223 T CB -0.195 68.644 68.868 -0.048 0.000 0.866 223 T HN 0.327 nan 8.240 nan 0.000 0.434 224 E N 1.276 121.418 120.200 -0.097 0.000 2.058 224 E HA -0.073 4.276 4.350 -0.002 0.000 0.194 224 E C 2.536 179.065 176.600 -0.118 0.000 0.997 224 E CA 1.124 57.448 56.400 -0.127 0.000 0.801 224 E CB -0.308 29.302 29.700 -0.151 0.000 0.746 224 E HN 0.474 nan 8.360 nan 0.000 0.450 225 A N 1.002 123.764 122.820 -0.096 0.000 1.883 225 A HA -0.210 4.109 4.320 -0.002 0.000 0.217 225 A C 2.228 179.761 177.584 -0.085 0.000 1.186 225 A CA 1.373 53.357 52.037 -0.089 0.000 0.624 225 A CB -0.726 18.238 19.000 -0.059 0.000 0.822 225 A HN 0.168 nan 8.150 nan 0.000 0.444 226 I N -0.181 120.352 120.570 -0.062 0.000 2.163 226 I HA -0.323 3.846 4.170 -0.002 0.000 0.243 226 I C 3.011 179.087 176.117 -0.070 0.000 1.085 226 I CA 1.168 62.440 61.300 -0.047 0.000 1.347 226 I CB -0.448 37.534 38.000 -0.030 0.000 1.044 226 I HN 0.366 nan 8.210 nan 0.000 0.408 227 A N 0.763 123.533 122.820 -0.083 0.000 1.892 227 A HA -0.258 4.060 4.320 -0.002 0.000 0.218 227 A C 2.407 179.913 177.584 -0.130 0.000 1.188 227 A CA 1.882 53.864 52.037 -0.092 0.000 0.631 227 A CB -1.031 17.907 19.000 -0.103 0.000 0.822 227 A HN 0.494 nan 8.150 nan 0.000 0.447 228 L N -0.939 120.167 121.223 -0.194 0.000 2.083 228 L HA -0.162 4.176 4.340 -0.002 0.000 0.209 228 L C 2.812 179.410 176.870 -0.453 0.000 1.083 228 L CA 1.487 56.118 54.840 -0.349 0.000 0.752 228 L CB -0.358 41.453 42.059 -0.414 0.000 0.899 228 L HN 0.416 nan 8.230 nan 0.000 0.433 229 A N -0.182 122.438 122.820 -0.334 0.000 1.898 229 A HA -0.186 4.132 4.320 -0.002 0.000 0.216 229 A C 2.225 179.701 177.584 -0.180 0.000 1.181 229 A CA 1.469 53.296 52.037 -0.351 0.000 0.620 229 A CB -0.363 18.620 19.000 -0.028 0.000 0.819 229 A HN 0.328 nan 8.150 nan 0.000 0.442 230 K N 0.117 120.469 120.400 -0.079 0.000 2.020 230 K HA -0.159 4.159 4.320 -0.002 0.000 0.212 230 K C 1.762 178.372 176.600 0.016 0.000 1.050 230 K CA 1.490 57.770 56.287 -0.012 0.000 0.929 230 K CB -0.558 31.938 32.500 -0.006 0.000 0.714 230 K HN 0.507 nan 8.250 nan 0.000 0.443 231 E N 0.046 120.263 120.200 0.028 0.000 2.118 231 E HA -0.110 4.238 4.350 -0.002 0.000 0.195 231 E C 1.894 178.634 176.600 0.233 0.000 0.992 231 E CA 0.964 57.443 56.400 0.132 0.000 0.804 231 E CB -0.213 29.597 29.700 0.184 0.000 0.741 231 E HN 0.395 nan 8.360 nan 0.000 0.458 232 F N 0.681 120.508 119.950 -0.206 0.000 2.732 232 F HA 0.110 4.635 4.527 -0.003 0.000 0.303 232 F C 0.285 176.042 175.800 -0.071 0.000 1.110 232 F CA -0.472 57.402 58.000 -0.210 0.000 1.355 232 F CB 0.177 38.861 39.000 -0.528 0.000 1.081 232 F HN -0.130 nan 8.300 nan 0.000 0.565 233 N N 0.321 119.099 118.700 0.129 0.000 2.727 233 N HA -0.247 4.492 4.740 -0.002 0.000 0.251 233 N C 0.042 175.745 175.510 0.322 0.000 1.040 233 N CA 0.448 53.600 53.050 0.170 0.000 0.712 233 N CB -1.493 37.073 38.487 0.131 0.000 0.912 233 N HN 0.308 nan 8.380 nan 0.000 0.545 234 Y N -0.506 119.858 120.300 0.105 0.000 2.490 234 Y HA 0.153 4.704 4.550 0.001 0.000 0.285 234 Y C 2.147 178.076 175.900 0.049 0.000 1.117 234 Y CA 1.016 59.163 58.100 0.079 0.000 1.262 234 Y CB -0.121 38.380 38.460 0.069 0.000 1.043 234 Y HN 0.457 nan 8.280 nan 0.000 0.553 235 G N 0.706 109.627 108.800 0.202 0.000 2.198 235 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.260 235 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.260 235 G C 0.313 175.267 174.900 0.091 0.000 1.025 235 G CA 0.932 46.101 45.100 0.115 0.000 0.769 235 G HN 0.466 nan 8.290 nan 0.000 0.507 236 T N -1.593 113.027 114.554 0.110 0.000 2.923 236 T HA 0.584 4.933 4.350 -0.002 0.000 0.311 236 T C 0.363 175.106 174.700 0.072 0.000 1.183 236 T CA -0.139 62.007 62.100 0.076 0.000 1.020 236 T CB 1.413 70.318 68.868 0.061 0.000 1.165 236 T HN 0.117 nan 8.240 nan 0.000 0.482 237 E N 1.561 121.788 120.200 0.044 0.000 2.501 237 E HA 0.097 4.446 4.350 -0.002 0.000 0.200 237 E C -0.610 176.004 176.600 0.024 0.000 1.016 237 E CA -0.289 56.130 56.400 0.032 0.000 0.921 237 E CB 0.491 30.202 29.700 0.019 0.000 1.034 237 E HN 0.495 nan 8.360 nan 0.000 0.468 238 D N 1.530 121.946 120.400 0.027 0.000 2.342 238 D HA 0.021 4.659 4.640 -0.002 0.000 0.260 238 D C 1.153 177.464 176.300 0.018 0.000 1.278 238 D CA 0.060 54.070 54.000 0.017 0.000 0.910 238 D CB 0.691 41.499 40.800 0.013 0.000 1.079 238 D HN 0.087 nan 8.370 nan 0.000 0.496 239 L N 3.616 124.845 121.223 0.010 0.000 2.042 239 L HA -0.199 4.139 4.340 -0.002 0.000 0.210 239 L C 2.496 179.369 176.870 0.004 0.000 1.076 239 L CA 1.087 55.931 54.840 0.005 0.000 0.749 239 L CB -0.229 41.828 42.059 -0.004 0.000 0.893 239 L HN 0.386 nan 8.230 nan 0.000 0.432 240 R N -0.204 120.298 120.500 0.003 0.000 2.073 240 R HA -0.210 4.129 4.340 -0.002 0.000 0.234 240 R C 2.289 178.585 176.300 -0.007 0.000 1.134 240 R CA 1.528 57.628 56.100 0.000 0.000 0.952 240 R CB -0.280 30.021 30.300 0.001 0.000 0.850 240 R HN 0.189 nan 8.270 nan 0.000 0.433 241 E N 1.094 121.289 120.200 -0.008 0.000 2.077 241 E HA -0.148 4.200 4.350 -0.002 0.000 0.193 241 E C 1.716 178.299 176.600 -0.029 0.000 0.989 241 E CA 1.277 57.662 56.400 -0.025 0.000 0.800 241 E CB -0.160 29.526 29.700 -0.023 0.000 0.746 241 E HN 0.263 nan 8.360 nan 0.000 0.452 242 I N -0.012 120.571 120.570 0.022 0.000 2.127 242 I HA -0.219 3.949 4.170 -0.002 0.000 0.241 242 I C 2.387 178.530 176.117 0.043 0.000 1.075 242 I CA 1.471 62.825 61.300 0.089 0.000 1.334 242 I CB -0.679 37.386 38.000 0.110 0.000 1.040 242 I HN 0.278 nan 8.210 nan 0.000 0.405 243 G N 0.645 109.446 108.800 0.002 0.000 2.476 243 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.218 243 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.218 243 G C 1.719 176.596 174.900 -0.039 0.000 1.164 243 G CA 0.898 45.983 45.100 -0.026 0.000 0.768 243 G HN 0.321 nan 8.290 nan 0.000 0.560 244 K N -0.058 120.320 120.400 -0.037 0.000 2.063 244 K HA -0.033 4.286 4.320 -0.002 0.000 0.208 244 K C 2.768 179.327 176.600 -0.068 0.000 1.048 244 K CA 0.947 57.206 56.287 -0.047 0.000 0.928 244 K CB -0.099 32.373 32.500 -0.046 0.000 0.713 244 K HN 0.107 nan 8.250 nan 0.000 0.442 245 R N 0.569 121.009 120.500 -0.101 0.000 2.075 245 R HA -0.041 4.298 4.340 -0.002 0.000 0.232 245 R C 2.318 178.592 176.300 -0.044 0.000 1.126 245 R CA 1.159 57.165 56.100 -0.156 0.000 0.963 245 R CB -0.518 29.503 30.300 -0.465 0.000 0.858 245 R HN 0.254 nan 8.270 nan 0.000 0.435 246 I N 0.931 121.496 120.570 -0.009 0.000 2.202 246 I HA -0.215 3.954 4.170 -0.002 0.000 0.242 246 I C 2.631 178.668 176.117 -0.134 0.000 1.091 246 I CA 1.302 62.553 61.300 -0.081 0.000 1.368 246 I CB -0.467 37.421 38.000 -0.186 0.000 1.058 246 I HN 0.081 nan 8.210 nan 0.000 0.410 247 A N 0.691 123.450 122.820 -0.102 0.000 1.978 247 A HA -0.148 4.170 4.320 -0.002 0.000 0.220 247 A C 2.386 179.937 177.584 -0.055 0.000 1.170 247 A CA 1.821 53.808 52.037 -0.084 0.000 0.636 247 A CB -0.785 18.181 19.000 -0.057 0.000 0.810 247 A HN 0.439 nan 8.150 nan 0.000 0.448 248 A N -0.853 121.941 122.820 -0.043 0.000 2.235 248 A HA 0.386 4.704 4.320 -0.002 0.000 0.208 248 A C 0.901 178.479 177.584 -0.008 0.000 1.172 248 A CA -0.139 51.883 52.037 -0.025 0.000 0.786 248 A CB -0.495 18.488 19.000 -0.028 0.000 0.804 248 A HN 0.459 nan 8.150 nan 0.000 0.479 249 L N 0.592 121.812 121.223 -0.006 0.000 2.461 249 L HA 0.162 4.500 4.340 -0.002 0.000 0.272 249 L C -2.018 174.865 176.870 0.023 0.000 1.197 249 L CA -1.726 53.135 54.840 0.035 0.000 0.836 249 L CB 0.006 42.106 42.059 0.068 0.000 1.105 249 L HN 0.065 nan 8.230 nan 0.000 0.477 250 P HA 0.015 nan 4.420 nan 0.000 0.265 250 P C -1.097 176.193 177.300 -0.016 0.000 1.187 250 P CA 0.240 63.344 63.100 0.007 0.000 0.766 250 P CB 0.405 32.111 31.700 0.009 0.000 0.820 251 K N 2.048 122.429 120.400 -0.032 0.000 2.471 251 K HA 0.143 4.462 4.320 -0.002 0.000 0.252 251 K C 0.822 177.381 176.600 -0.068 0.000 0.938 251 K CA -0.486 55.771 56.287 -0.050 0.000 0.796 251 K CB 1.304 33.798 32.500 -0.010 0.000 1.161 251 K HN 0.163 nan 8.250 nan 0.000 0.425 252 E N 2.806 122.922 120.200 -0.140 0.000 2.012 252 E HA -0.198 4.151 4.350 -0.002 0.000 0.197 252 E C -0.010 176.592 176.600 0.003 0.000 1.007 252 E CA 1.632 57.978 56.400 -0.090 0.000 0.816 252 E CB -0.043 29.577 29.700 -0.133 0.000 0.762 252 E HN 0.509 nan 8.360 nan 0.000 0.451 253 N N 0.049 118.771 118.700 0.036 0.000 2.555 253 N HA 0.134 4.873 4.740 -0.002 0.000 0.244 253 N C 0.497 176.032 175.510 0.042 0.000 1.114 253 N CA 0.571 53.653 53.050 0.054 0.000 0.963 253 N CB 0.795 39.333 38.487 0.084 0.000 1.276 253 N HN 0.251 nan 8.380 nan 0.000 0.510 254 G N 2.492 111.310 108.800 0.030 0.000 2.471 254 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.219 254 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.219 254 G C 1.177 176.096 174.900 0.031 0.000 1.125 254 G CA 0.384 45.499 45.100 0.025 0.000 0.775 254 G HN 0.532 nan 8.290 nan 0.000 0.548 255 K N -0.419 120.003 120.400 0.036 0.000 2.515 255 K HA 0.039 4.358 4.320 -0.002 0.000 0.196 255 K C 0.911 177.537 176.600 0.043 0.000 1.038 255 K CA 0.112 56.420 56.287 0.036 0.000 0.967 255 K CB 0.143 32.664 32.500 0.036 0.000 0.780 255 K HN 0.126 nan 8.250 nan 0.000 0.483 256 R N 1.411 121.941 120.500 0.051 0.000 2.483 256 R HA 0.162 4.501 4.340 -0.002 0.000 0.303 256 R C -1.179 175.154 176.300 0.054 0.000 0.987 256 R CA -0.506 55.629 56.100 0.059 0.000 0.881 256 R CB 1.013 31.361 30.300 0.080 0.000 1.177 256 R HN -0.134 nan 8.270 nan 0.000 0.451 257 K N 2.754 123.181 120.400 0.046 0.000 2.382 257 K HA 0.088 4.406 4.320 -0.002 0.000 0.275 257 K C 0.181 176.802 176.600 0.036 0.000 1.009 257 K CA -0.084 56.224 56.287 0.035 0.000 0.970 257 K CB 0.847 33.364 32.500 0.029 0.000 0.934 257 K HN 0.367 nan 8.250 nan 0.000 0.479 258 R N 3.213 123.725 120.500 0.019 0.000 2.491 258 R HA 0.155 4.494 4.340 -0.002 0.000 0.283 258 R C -0.189 176.103 176.300 -0.013 0.000 1.072 258 R CA -0.194 55.908 56.100 0.004 0.000 1.048 258 R CB 0.239 30.527 30.300 -0.021 0.000 0.983 258 R HN 0.638 nan 8.270 nan 0.000 0.450 259 I N 0.800 121.352 120.570 -0.030 0.000 2.562 259 I HA 0.561 4.729 4.170 -0.002 0.000 0.301 259 I C -1.061 174.976 176.117 -0.134 0.000 1.003 259 I CA -1.087 60.180 61.300 -0.055 0.000 1.127 259 I CB 2.211 40.202 38.000 -0.015 0.000 1.304 259 I HN 0.189 nan 8.210 nan 0.000 0.446 260 V N 6.176 126.017 119.914 -0.121 0.000 2.656 260 V HA 0.538 4.656 4.120 -0.002 0.000 0.307 260 V C -0.266 175.754 176.094 -0.124 0.000 1.051 260 V CA -0.413 61.792 62.300 -0.159 0.000 0.893 260 V CB 1.910 33.657 31.823 -0.128 0.000 0.999 260 V HN 0.610 nan 8.190 nan 0.000 0.426 261 I N 5.405 125.880 120.570 -0.159 0.000 2.468 261 I HA 0.508 4.677 4.170 -0.002 0.000 0.285 261 I C -1.006 175.089 176.117 -0.038 0.000 1.039 261 I CA -0.258 61.003 61.300 -0.065 0.000 1.074 261 I CB 1.942 39.922 38.000 -0.033 0.000 1.228 261 I HN 0.448 nan 8.210 nan 0.000 0.436 262 I N 5.692 126.235 120.570 -0.046 0.000 2.382 262 I HA 0.240 4.409 4.170 -0.002 0.000 0.285 262 I C 0.551 176.596 176.117 -0.119 0.000 1.007 262 I CA -0.458 60.800 61.300 -0.070 0.000 1.142 262 I CB 1.894 39.864 38.000 -0.049 0.000 1.289 262 I HN 0.543 nan 8.210 nan 0.000 0.453 263 T N 2.491 116.924 114.554 -0.202 0.000 2.904 263 T HA 0.370 4.719 4.350 -0.002 0.000 0.290 263 T C 0.003 174.615 174.700 -0.146 0.000 1.018 263 T CA -0.513 61.429 62.100 -0.263 0.000 1.075 263 T CB 1.171 69.790 68.868 -0.417 0.000 0.986 263 T HN 0.670 nan 8.240 nan 0.000 0.523 264 Q N 1.564 121.294 119.800 -0.117 0.000 2.563 264 Q HA 0.447 4.786 4.340 -0.002 0.000 0.367 264 Q C 1.026 176.990 176.000 -0.060 0.000 0.845 264 Q CA -0.665 55.096 55.803 -0.072 0.000 1.077 264 Q CB 0.601 29.313 28.738 -0.044 0.000 1.409 264 Q HN 1.201 nan 8.270 nan 0.000 0.396 265 G N 2.142 110.898 108.800 -0.073 0.000 2.596 265 G HA2 -0.478 3.480 3.960 -0.002 0.000 0.304 265 G HA3 -0.478 3.480 3.960 -0.002 0.000 0.304 265 G C 1.057 175.934 174.900 -0.038 0.000 1.189 265 G CA 0.846 45.916 45.100 -0.051 0.000 0.986 265 G HN 0.711 nan 8.290 nan 0.000 0.548 266 S N 0.598 116.285 115.700 -0.022 0.000 2.489 266 S HA 0.178 4.647 4.470 -0.002 0.000 0.228 266 S C 0.700 175.300 174.600 -0.001 0.000 0.995 266 S CA 1.391 59.586 58.200 -0.008 0.000 0.934 266 S CB 0.031 63.228 63.200 -0.004 0.000 0.771 266 S HN 0.634 nan 8.310 nan 0.000 0.522 267 D N 3.108 123.504 120.400 -0.007 0.000 2.377 267 D HA 0.367 5.006 4.640 -0.002 0.000 0.245 267 D C -2.640 173.665 176.300 0.008 0.000 1.196 267 D CA -1.673 52.327 54.000 0.001 0.000 0.962 267 D CB 0.237 41.034 40.800 -0.005 0.000 1.127 267 D HN 0.094 nan 8.370 nan 0.000 0.471 268 P HA -0.029 nan 4.420 nan 0.000 0.267 268 P C -0.299 177.033 177.300 0.054 0.000 1.200 268 P CA -0.288 62.847 63.100 0.059 0.000 0.772 268 P CB 0.521 32.257 31.700 0.060 0.000 0.855 269 V N 4.563 124.534 119.914 0.095 0.000 2.614 269 V HA 0.242 4.361 4.120 -0.002 0.000 0.291 269 V C -0.656 175.544 176.094 0.176 0.000 1.049 269 V CA -0.122 62.211 62.300 0.055 0.000 1.038 269 V CB -0.304 31.465 31.823 -0.091 0.000 0.980 269 V HN 0.224 nan 8.190 nan 0.000 0.481 270 L N 6.514 127.796 121.223 0.099 0.000 2.295 270 L HA 0.569 4.907 4.340 -0.002 0.000 0.285 270 L C -0.482 176.470 176.870 0.138 0.000 1.035 270 L CA -0.697 54.219 54.840 0.128 0.000 0.806 270 L CB 1.506 43.597 42.059 0.054 0.000 1.214 270 L HN 0.653 nan 8.230 nan 0.000 0.426 271 L N 4.888 126.236 121.223 0.209 0.000 2.319 271 L HA 0.609 4.947 4.340 -0.002 0.000 0.281 271 L C -0.951 175.989 176.870 0.116 0.000 1.005 271 L CA -0.032 54.914 54.840 0.176 0.000 0.828 271 L CB 1.331 43.577 42.059 0.312 0.000 1.227 271 L HN 0.377 nan 8.230 nan 0.000 0.415 272 I N 4.573 125.175 120.570 0.053 0.000 2.382 272 I HA 0.447 4.615 4.170 -0.002 0.000 0.286 272 I C -0.235 175.891 176.117 0.016 0.000 1.002 272 I CA -0.251 61.065 61.300 0.027 0.000 1.135 272 I CB 1.720 39.718 38.000 -0.004 0.000 1.288 272 I HN 0.619 nan 8.210 nan 0.000 0.448 273 E N 5.324 125.541 120.200 0.029 0.000 2.179 273 E HA 0.728 5.077 4.350 -0.002 0.000 0.275 273 E C -0.453 176.153 176.600 0.009 0.000 0.945 273 E CA -1.006 55.407 56.400 0.022 0.000 0.792 273 E CB 1.524 31.249 29.700 0.042 0.000 1.125 273 E HN 0.722 nan 8.360 nan 0.000 0.397 274 A N 2.770 125.590 122.820 0.000 0.000 2.540 274 A HA 0.378 4.697 4.320 -0.002 0.000 0.239 274 A C 1.120 178.706 177.584 0.004 0.000 1.061 274 A CA 0.813 52.848 52.037 -0.004 0.000 0.758 274 A CB -0.467 18.530 19.000 -0.006 0.000 0.991 274 A HN 1.153 nan 8.150 nan 0.000 0.502 275 G N 1.746 110.546 108.800 0.000 0.000 2.147 275 G HA2 -0.132 3.827 3.960 -0.002 0.000 0.244 275 G HA3 -0.132 3.827 3.960 -0.002 0.000 0.244 275 G C 0.227 175.131 174.900 0.007 0.000 1.005 275 G CA 0.546 45.648 45.100 0.003 0.000 0.713 275 G HN 1.312 nan 8.290 nan 0.000 0.515 276 T N -0.346 114.212 114.554 0.006 0.000 2.886 276 T HA 0.489 4.838 4.350 -0.002 0.000 0.292 276 T C -0.415 174.287 174.700 0.003 0.000 1.012 276 T CA -0.059 62.047 62.100 0.009 0.000 0.982 276 T CB 1.770 70.649 68.868 0.019 0.000 1.018 276 T HN 0.113 nan 8.240 nan 0.000 0.451 277 D N 2.763 123.164 120.400 0.001 0.000 2.738 277 D HA 0.181 4.820 4.640 -0.002 0.000 0.246 277 D C -0.157 176.142 176.300 -0.001 0.000 1.270 277 D CA -0.315 53.683 54.000 -0.004 0.000 0.833 277 D CB -0.088 40.709 40.800 -0.006 0.000 1.040 277 D HN 0.364 nan 8.370 nan 0.000 0.487 278 N N 0.364 119.067 118.700 0.005 0.000 2.664 278 N HA 0.114 4.853 4.740 -0.002 0.000 0.268 278 N C -1.625 173.894 175.510 0.016 0.000 1.222 278 N CA -0.514 52.540 53.050 0.006 0.000 0.805 278 N CB 1.139 39.629 38.487 0.005 0.000 1.399 278 N HN -0.222 nan 8.380 nan 0.000 0.547 279 V N 3.852 123.775 119.914 0.016 0.000 2.521 279 V HA 0.272 4.391 4.120 -0.002 0.000 0.286 279 V C 0.960 177.074 176.094 0.033 0.000 1.034 279 V CA -0.005 62.314 62.300 0.031 0.000 1.045 279 V CB 0.154 31.993 31.823 0.026 0.000 0.974 279 V HN 0.468 nan 8.190 nan 0.000 0.480 280 R N 3.688 124.229 120.500 0.068 0.000 2.457 280 R HA 0.606 4.945 4.340 -0.002 0.000 0.284 280 R C -0.506 175.835 176.300 0.069 0.000 1.024 280 R CA -0.567 55.553 56.100 0.034 0.000 1.025 280 R CB 1.460 31.807 30.300 0.077 0.000 1.063 280 R HN 0.728 nan 8.270 nan 0.000 0.493 281 E N 1.413 121.552 120.200 -0.101 0.000 2.256 281 E HA 0.365 4.713 4.350 -0.002 0.000 0.267 281 E C -1.331 175.126 176.600 -0.239 0.000 0.892 281 E CA -0.619 55.775 56.400 -0.010 0.000 0.775 281 E CB 1.794 31.481 29.700 -0.021 0.000 1.207 281 E HN 0.286 nan 8.360 nan 0.000 0.420 282 F N 2.520 122.507 119.950 0.061 0.000 2.646 282 F HA 0.283 4.810 4.527 -0.001 0.000 0.364 282 F C -2.192 173.649 175.800 0.068 0.000 1.137 282 F CA -2.449 55.600 58.000 0.081 0.000 1.085 282 F CB 1.229 40.305 39.000 0.126 0.000 1.331 282 F HN 0.141 nan 8.300 nan 0.000 0.472 283 P HA 0.036 nan 4.420 nan 0.000 0.266 283 P C -0.434 176.944 177.300 0.130 0.000 1.195 283 P CA 0.083 63.244 63.100 0.102 0.000 0.768 283 P CB 1.466 33.200 31.700 0.057 0.000 0.838 284 V N 1.969 121.941 119.914 0.097 0.000 2.427 284 V HA 0.287 4.405 4.120 -0.002 0.000 0.286 284 V C 0.053 176.188 176.094 0.069 0.000 1.034 284 V CA -0.854 61.502 62.300 0.093 0.000 0.893 284 V CB 1.158 33.026 31.823 0.075 0.000 0.982 284 V HN 0.526 nan 8.190 nan 0.000 0.452 285 Q N 4.363 124.209 119.800 0.077 0.000 2.263 285 Q HA 0.186 4.525 4.340 -0.002 0.000 0.270 285 Q C 0.252 176.277 176.000 0.040 0.000 1.104 285 Q CA 0.106 55.945 55.803 0.060 0.000 0.909 285 Q CB 0.433 29.214 28.738 0.073 0.000 1.214 285 Q HN 0.866 nan 8.270 nan 0.000 0.400 286 K N 3.430 123.847 120.400 0.029 0.000 2.336 286 K HA 0.140 4.458 4.320 -0.002 0.000 0.262 286 K C -0.727 175.880 176.600 0.011 0.000 0.992 286 K CA 0.062 56.359 56.287 0.017 0.000 0.927 286 K CB 0.499 33.006 32.500 0.013 0.000 0.956 286 K HN 0.607 nan 8.250 nan 0.000 0.495 287 L N 2.749 123.973 121.223 0.002 0.000 2.349 287 L HA 0.364 4.703 4.340 -0.002 0.000 0.278 287 L C -0.289 176.578 176.870 -0.006 0.000 0.996 287 L CA -1.002 53.836 54.840 -0.005 0.000 0.825 287 L CB 1.818 43.868 42.059 -0.015 0.000 1.243 287 L HN 0.718 nan 8.230 nan 0.000 0.412 288 A N 4.847 127.664 122.820 -0.004 0.000 2.524 288 A HA 0.276 4.594 4.320 -0.002 0.000 0.250 288 A C -1.576 176.003 177.584 -0.009 0.000 1.078 288 A CA -0.875 51.160 52.037 -0.005 0.000 0.761 288 A CB -0.081 18.918 19.000 -0.003 0.000 1.012 288 A HN 0.622 nan 8.150 nan 0.000 0.500 289 P HA -0.204 nan 4.420 nan 0.000 0.219 289 P C 1.070 178.363 177.300 -0.012 0.000 1.144 289 P CA 1.302 64.395 63.100 -0.011 0.000 0.806 289 P CB 0.150 31.845 31.700 -0.009 0.000 0.771 290 E N 0.531 120.725 120.200 -0.010 0.000 2.114 290 E HA -0.236 4.112 4.350 -0.002 0.000 0.199 290 E C 1.687 178.279 176.600 -0.014 0.000 1.008 290 E CA 1.348 57.742 56.400 -0.010 0.000 0.810 290 E CB -0.765 28.930 29.700 -0.007 0.000 0.739 290 E HN 0.610 nan 8.360 nan 0.000 0.456 291 Q N -0.249 119.541 119.800 -0.016 0.000 2.220 291 Q HA 0.201 4.540 4.340 -0.002 0.000 0.205 291 Q C 0.545 176.526 176.000 -0.031 0.000 0.865 291 Q CA -0.206 55.583 55.803 -0.023 0.000 0.960 291 Q CB -0.024 28.701 28.738 -0.022 0.000 1.097 291 Q HN 0.058 nan 8.270 nan 0.000 0.493 292 M N 1.896 121.479 119.600 -0.027 0.000 2.974 292 M HA 0.103 4.581 4.480 -0.002 0.000 0.301 292 M C 0.249 176.530 176.300 -0.032 0.000 1.409 292 M CA -0.079 55.203 55.300 -0.031 0.000 1.515 292 M CB 0.754 33.340 32.600 -0.024 0.000 1.163 292 M HN -0.016 nan 8.290 nan 0.000 0.520 293 V N 1.533 121.424 119.914 -0.039 0.000 2.244 293 V HA -0.122 3.996 4.120 -0.002 0.000 0.244 293 V C 0.369 176.443 176.094 -0.034 0.000 1.042 293 V CA 1.749 64.027 62.300 -0.037 0.000 1.006 293 V CB -0.434 31.364 31.823 -0.043 0.000 0.641 293 V HN 0.874 nan 8.190 nan 0.000 0.446 294 D N -3.334 117.043 120.400 -0.039 0.000 2.879 294 D HA 0.259 4.898 4.640 -0.002 0.000 0.236 294 D C 0.091 176.371 176.300 -0.034 0.000 1.171 294 D CA -0.317 53.663 54.000 -0.033 0.000 0.868 294 D CB 1.626 42.408 40.800 -0.029 0.000 1.598 294 D HN -0.132 nan 8.370 nan 0.000 0.497 295 T N 0.500 115.038 114.554 -0.027 0.000 3.085 295 T HA -0.019 4.330 4.350 -0.002 0.000 0.263 295 T C 0.671 175.361 174.700 -0.017 0.000 1.127 295 T CA 0.209 62.295 62.100 -0.023 0.000 1.103 295 T CB -0.621 68.236 68.868 -0.020 0.000 0.921 295 T HN 0.475 nan 8.240 nan 0.000 0.510 296 N N 1.357 120.047 118.700 -0.016 0.000 2.414 296 N HA 0.261 5.000 4.740 -0.002 0.000 0.268 296 N C 1.136 176.646 175.510 -0.001 0.000 1.286 296 N CA 1.116 54.161 53.050 -0.008 0.000 0.896 296 N CB -0.090 38.390 38.487 -0.012 0.000 1.093 296 N HN 0.312 nan 8.380 nan 0.000 0.480 297 G N 2.076 110.883 108.800 0.013 0.000 2.148 297 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.254 297 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.254 297 G C 1.046 175.959 174.900 0.022 0.000 0.981 297 G CA 0.698 45.813 45.100 0.025 0.000 0.670 297 G HN 0.904 nan 8.290 nan 0.000 0.528 298 A N 0.077 122.902 122.820 0.007 0.000 1.908 298 A HA 0.225 4.543 4.320 -0.002 0.000 0.218 298 A C 2.784 180.389 177.584 0.036 0.000 1.181 298 A CA 2.398 54.439 52.037 0.005 0.000 0.627 298 A CB -0.944 18.048 19.000 -0.013 0.000 0.818 298 A HN 1.630 nan 8.150 nan 0.000 0.445 299 G N -0.563 108.251 108.800 0.023 0.000 2.422 299 G HA2 -0.164 3.794 3.960 -0.002 0.000 0.218 299 G HA3 -0.164 3.794 3.960 -0.002 0.000 0.218 299 G C 1.082 176.019 174.900 0.062 0.000 1.140 299 G CA 1.135 46.252 45.100 0.028 0.000 0.775 299 G HN 0.482 nan 8.290 nan 0.000 0.545 300 D N 1.152 121.582 120.400 0.050 0.000 2.123 300 D HA 0.008 4.647 4.640 -0.002 0.000 0.200 300 D C 2.804 179.114 176.300 0.016 0.000 0.976 300 D CA 1.085 55.110 54.000 0.041 0.000 0.831 300 D CB -0.445 40.398 40.800 0.070 0.000 0.974 300 D HN 0.292 nan 8.370 nan 0.000 0.469 301 A N 0.697 123.540 122.820 0.039 0.000 1.933 301 A HA -0.176 4.142 4.320 -0.002 0.000 0.218 301 A C 2.079 179.669 177.584 0.009 0.000 1.175 301 A CA 1.012 53.068 52.037 0.031 0.000 0.628 301 A CB -1.024 17.984 19.000 0.013 0.000 0.814 301 A HN 0.257 nan 8.150 nan 0.000 0.444 302 F N 0.850 120.739 119.950 -0.102 0.000 2.069 302 F HA -0.190 4.336 4.527 -0.003 0.000 0.298 302 F C 2.170 177.852 175.800 -0.197 0.000 1.113 302 F CA 2.188 60.117 58.000 -0.119 0.000 1.214 302 F CB -0.418 38.514 39.000 -0.114 0.000 0.978 302 F HN 0.022 nan 8.300 nan 0.000 0.474 303 V N 0.768 120.485 119.914 -0.329 0.000 2.392 303 V HA -0.255 3.864 4.120 -0.002 0.000 0.249 303 V C 2.750 178.555 176.094 -0.483 0.000 1.059 303 V CA 1.871 63.738 62.300 -0.722 0.000 1.051 303 V CB -1.694 29.582 31.823 -0.912 0.000 0.658 303 V HN 0.604 nan 8.190 nan 0.000 0.455 304 G N 0.121 108.757 108.800 -0.275 0.000 2.421 304 G HA2 -0.170 3.788 3.960 -0.002 0.000 0.216 304 G HA3 -0.170 3.788 3.960 -0.002 0.000 0.216 304 G C 1.631 176.433 174.900 -0.163 0.000 1.171 304 G CA 0.953 45.962 45.100 -0.152 0.000 0.775 304 G HN 0.576 nan 8.290 nan 0.000 0.543 305 G N 0.220 108.904 108.800 -0.194 0.000 2.418 305 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.217 305 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.217 305 G C 1.632 176.327 174.900 -0.341 0.000 1.158 305 G CA 0.832 45.784 45.100 -0.248 0.000 0.771 305 G HN 0.358 nan 8.290 nan 0.000 0.545 306 F N 1.099 120.705 119.950 -0.574 0.000 2.091 306 F HA -0.072 4.453 4.527 -0.003 0.000 0.299 306 F C 2.451 178.032 175.800 -0.364 0.000 1.103 306 F CA 1.436 59.133 58.000 -0.505 0.000 1.228 306 F CB -0.068 38.572 39.000 -0.601 0.000 0.984 306 F HN 0.047 nan 8.300 nan 0.000 0.477 307 L N -0.470 120.670 121.223 -0.139 0.000 2.156 307 L HA -0.123 4.216 4.340 -0.002 0.000 0.208 307 L C 2.743 179.440 176.870 -0.289 0.000 1.095 307 L CA 0.845 55.563 54.840 -0.203 0.000 0.770 307 L CB -1.060 40.871 42.059 -0.213 0.000 0.914 307 L HN 0.225 nan 8.230 nan 0.000 0.439 308 A N -0.504 122.166 122.820 -0.250 0.000 1.933 308 A HA -0.209 4.110 4.320 -0.002 0.000 0.218 308 A C 2.262 179.693 177.584 -0.255 0.000 1.175 308 A CA 1.374 53.276 52.037 -0.224 0.000 0.628 308 A CB -0.240 18.647 19.000 -0.188 0.000 0.814 308 A HN 0.381 nan 8.150 nan 0.000 0.444 309 Q N -1.153 118.455 119.800 -0.319 0.000 2.163 309 Q HA 0.019 4.358 4.340 -0.002 0.000 0.198 309 Q C 2.084 177.879 176.000 -0.342 0.000 0.954 309 Q CA 0.947 56.569 55.803 -0.302 0.000 0.851 309 Q CB -0.677 27.868 28.738 -0.322 0.000 0.928 309 Q HN 0.579 nan 8.270 nan 0.000 0.459 310 L N 0.571 121.512 121.223 -0.470 0.000 2.042 310 L HA -0.172 4.166 4.340 -0.002 0.000 0.210 310 L C 1.805 178.389 176.870 -0.477 0.000 1.076 310 L CA 1.308 55.865 54.840 -0.471 0.000 0.749 310 L CB -0.480 41.276 42.059 -0.505 0.000 0.893 310 L HN 0.114 nan 8.230 nan 0.000 0.432 311 L N -0.826 120.083 121.223 -0.523 0.000 2.275 311 L HA -0.113 4.226 4.340 -0.002 0.000 0.215 311 L C 2.036 178.813 176.870 -0.156 0.000 1.119 311 L CA 1.390 55.976 54.840 -0.424 0.000 0.790 311 L CB -0.803 41.058 42.059 -0.331 0.000 0.919 311 L HN 0.438 nan 8.230 nan 0.000 0.443 312 Q N -1.540 118.166 119.800 -0.158 0.000 2.201 312 Q HA 0.175 4.513 4.340 -0.002 0.000 0.217 312 Q C 0.535 176.494 176.000 -0.068 0.000 0.860 312 Q CA 0.135 55.883 55.803 -0.091 0.000 0.984 312 Q CB 0.344 29.021 28.738 -0.101 0.000 1.095 312 Q HN 0.243 nan 8.270 nan 0.000 0.477 313 S N 0.919 116.586 115.700 -0.056 0.000 3.521 313 S HA -0.146 4.322 4.470 -0.002 0.000 0.328 313 S C 0.140 174.710 174.600 -0.049 0.000 1.165 313 S CA 0.572 58.761 58.200 -0.018 0.000 0.941 313 S CB -0.701 62.510 63.200 0.019 0.000 0.951 313 S HN 0.407 nan 8.310 nan 0.000 0.539 314 R N 2.151 122.592 120.500 -0.098 0.000 2.707 314 R HA 0.369 4.708 4.340 -0.002 0.000 0.270 314 R C 1.282 177.523 176.300 -0.098 0.000 1.083 314 R CA 0.279 56.321 56.100 -0.097 0.000 1.182 314 R CB -0.407 29.820 30.300 -0.121 0.000 1.084 314 R HN 0.575 nan 8.270 nan 0.000 0.528 315 T N -2.962 111.554 114.554 -0.064 0.000 2.766 315 T HA 0.027 4.375 4.350 -0.002 0.000 0.295 315 T C 1.385 176.034 174.700 -0.084 0.000 1.024 315 T CA -0.602 61.473 62.100 -0.042 0.000 1.018 315 T CB 0.730 69.600 68.868 0.003 0.000 1.002 315 T HN 0.261 nan 8.240 nan 0.000 0.532 316 V N 1.328 121.219 119.914 -0.039 0.000 2.515 316 V HA -0.142 3.977 4.120 -0.002 0.000 0.250 316 V C 2.365 178.421 176.094 -0.062 0.000 1.058 316 V CA 2.472 64.741 62.300 -0.050 0.000 1.064 316 V CB -1.074 30.795 31.823 0.078 0.000 0.675 316 V HN 1.031 nan 8.190 nan 0.000 0.461 317 D N -0.438 119.992 120.400 0.050 0.000 2.144 317 D HA -0.151 4.488 4.640 -0.002 0.000 0.200 317 D C 2.043 178.374 176.300 0.051 0.000 0.978 317 D CA 1.641 55.731 54.000 0.150 0.000 0.833 317 D CB -0.547 40.479 40.800 0.376 0.000 0.961 317 D HN 0.439 nan 8.370 nan 0.000 0.470 318 V N 1.195 121.115 119.914 0.010 0.000 2.427 318 V HA -0.233 3.885 4.120 -0.002 0.000 0.248 318 V C 3.028 179.052 176.094 -0.117 0.000 1.051 318 V CA 1.318 63.626 62.300 0.013 0.000 1.048 318 V CB -0.618 31.204 31.823 -0.002 0.000 0.666 318 V HN 0.365 nan 8.190 nan 0.000 0.456 319 C N 0.035 119.151 119.300 -0.307 0.000 2.432 319 C HA -0.131 4.328 4.460 -0.002 0.000 0.277 319 C C 2.590 177.334 174.990 -0.411 0.000 1.249 319 C CA 0.942 59.593 59.018 -0.611 0.000 1.725 319 C CB -0.914 26.044 27.740 -1.303 0.000 2.028 319 C HN 0.511 nan 8.230 nan 0.000 0.477 320 I N 0.651 121.088 120.570 -0.221 0.000 2.226 320 I HA -0.212 3.956 4.170 -0.002 0.000 0.245 320 I C 2.595 178.672 176.117 -0.067 0.000 1.100 320 I CA 1.522 62.760 61.300 -0.104 0.000 1.374 320 I CB -0.513 37.240 38.000 -0.413 0.000 1.057 320 I HN 0.374 nan 8.210 nan 0.000 0.413 321 K N -0.115 120.264 120.400 -0.034 0.000 2.097 321 K HA -0.224 4.094 4.320 -0.002 0.000 0.206 321 K C 2.298 178.905 176.600 0.012 0.000 1.049 321 K CA 1.577 57.944 56.287 0.134 0.000 0.933 321 K CB -0.441 32.215 32.500 0.262 0.000 0.717 321 K HN 0.438 nan 8.250 nan 0.000 0.442 322 C N 0.584 119.693 119.300 -0.319 0.000 2.446 322 C HA -0.023 4.435 4.460 -0.002 0.000 0.277 322 C C 2.738 177.486 174.990 -0.404 0.000 1.275 322 C CA 1.148 59.616 59.018 -0.917 0.000 1.727 322 C CB -1.228 25.867 27.740 -1.074 0.000 2.010 322 C HN 0.641 nan 8.230 nan 0.000 0.486 323 G N 0.546 109.122 108.800 -0.373 0.000 2.440 323 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.218 323 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.218 323 G C 1.528 176.461 174.900 0.055 0.000 1.154 323 G CA 1.251 46.077 45.100 -0.458 0.000 0.767 323 G HN 0.589 nan 8.290 nan 0.000 0.552 324 I N -1.054 119.661 120.570 0.243 0.000 2.179 324 I HA -0.148 4.021 4.170 -0.002 0.000 0.242 324 I C 2.521 178.753 176.117 0.192 0.000 1.088 324 I CA 1.328 62.803 61.300 0.292 0.000 1.357 324 I CB -0.272 37.896 38.000 0.281 0.000 1.051 324 I HN 0.404 nan 8.210 nan 0.000 0.409 325 W N 1.820 123.123 121.300 0.005 0.000 2.317 325 W HA -0.315 4.343 4.660 -0.003 0.000 0.318 325 W C 2.604 179.118 176.519 -0.008 0.000 1.227 325 W CA 2.374 59.725 57.345 0.010 0.000 1.269 325 W CB -0.308 29.149 29.460 -0.005 0.000 1.155 325 W HN 0.119 nan 8.180 nan 0.000 0.484 326 A N 0.665 123.520 122.820 0.058 0.000 1.877 326 A HA -0.087 4.232 4.320 -0.002 0.000 0.216 326 A C 2.111 179.598 177.584 -0.163 0.000 1.186 326 A CA 2.761 54.741 52.037 -0.096 0.000 0.620 326 A CB -1.654 17.402 19.000 0.094 0.000 0.822 326 A HN 0.494 nan 8.150 nan 0.000 0.443 327 A N -0.140 122.655 122.820 -0.042 0.000 1.917 327 A HA -0.228 4.090 4.320 -0.002 0.000 0.219 327 A C 2.255 179.775 177.584 -0.108 0.000 1.182 327 A CA 1.768 53.790 52.037 -0.026 0.000 0.633 327 A CB -0.505 18.545 19.000 0.084 0.000 0.819 327 A HN 0.579 nan 8.150 nan 0.000 0.448 328 R N -0.834 119.579 120.500 -0.145 0.000 2.092 328 R HA -0.078 4.261 4.340 -0.002 0.000 0.231 328 R C 2.074 178.213 176.300 -0.269 0.000 1.119 328 R CA 1.128 57.124 56.100 -0.173 0.000 0.970 328 R CB -0.244 29.977 30.300 -0.131 0.000 0.864 328 R HN 0.478 nan 8.270 nan 0.000 0.440 329 E N 0.903 120.831 120.200 -0.453 0.000 2.038 329 E HA -0.187 4.162 4.350 -0.002 0.000 0.195 329 E C 1.999 178.387 176.600 -0.355 0.000 1.000 329 E CA 1.228 57.346 56.400 -0.470 0.000 0.803 329 E CB -0.198 29.093 29.700 -0.680 0.000 0.750 329 E HN 0.190 nan 8.360 nan 0.000 0.448 330 I N 0.957 121.326 120.570 -0.335 0.000 2.286 330 I HA -0.222 3.947 4.170 -0.002 0.000 0.248 330 I C 2.345 178.360 176.117 -0.170 0.000 1.115 330 I CA 0.771 61.907 61.300 -0.273 0.000 1.392 330 I CB -0.271 37.608 38.000 -0.202 0.000 1.065 330 I HN 0.054 nan 8.210 nan 0.000 0.418 331 I N -0.576 119.911 120.570 -0.139 0.000 2.226 331 I HA -0.323 3.846 4.170 -0.002 0.000 0.245 331 I C 2.411 178.470 176.117 -0.097 0.000 1.100 331 I CA 1.171 62.414 61.300 -0.095 0.000 1.374 331 I CB -0.262 37.694 38.000 -0.075 0.000 1.057 331 I HN 0.273 nan 8.210 nan 0.000 0.413 332 Q N 0.720 120.447 119.800 -0.123 0.000 1.858 332 Q HA -0.071 4.268 4.340 -0.002 0.000 0.224 332 Q C 1.938 177.873 176.000 -0.108 0.000 0.980 332 Q CA 1.583 57.322 55.803 -0.106 0.000 0.868 332 Q CB -0.051 28.616 28.738 -0.119 0.000 0.920 332 Q HN 0.236 nan 8.270 nan 0.000 0.427 333 R N -0.010 120.403 120.500 -0.145 0.000 2.325 333 R HA 0.167 4.506 4.340 -0.002 0.000 0.214 333 R C 0.654 176.872 176.300 -0.137 0.000 0.961 333 R CA 0.366 56.387 56.100 -0.132 0.000 1.086 333 R CB 0.099 30.313 30.300 -0.144 0.000 1.037 333 R HN 0.245 nan 8.270 nan 0.000 0.493 334 S N -0.683 114.940 115.700 -0.129 0.000 3.927 334 S HA -0.289 4.179 4.470 -0.002 0.000 0.618 334 S C 1.428 175.984 174.600 -0.073 0.000 2.201 334 S CA 1.319 59.467 58.200 -0.087 0.000 4.160 334 S CB -1.369 61.802 63.200 -0.049 0.000 0.266 334 S HN 0.572 nan 8.310 nan 0.000 0.760 335 G N 0.225 109.031 108.800 0.010 0.000 2.650 335 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.214 335 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.214 335 G C 1.704 176.679 174.900 0.126 0.000 1.136 335 G CA 1.325 46.504 45.100 0.131 0.000 0.789 335 G HN 1.446 nan 8.290 nan 0.000 0.536 336 C N 0.028 119.320 119.300 -0.013 0.000 2.618 336 C HA 0.168 4.627 4.460 -0.002 0.000 0.264 336 C C 2.863 177.771 174.990 -0.136 0.000 1.334 336 C CA 0.808 59.805 59.018 -0.035 0.000 1.731 336 C CB -1.060 26.663 27.740 -0.028 0.000 1.852 336 C HN 0.313 nan 8.230 nan 0.000 0.566 337 T N 0.343 114.702 114.554 -0.326 0.000 2.778 337 T HA -0.167 4.182 4.350 -0.002 0.000 0.269 337 T C 1.155 175.382 174.700 -0.789 0.000 1.050 337 T CA 1.590 63.358 62.100 -0.555 0.000 1.137 337 T CB -0.713 67.650 68.868 -0.841 0.000 0.860 337 T HN 0.543 nan 8.240 nan 0.000 0.468 338 F N 1.854 121.417 119.950 -0.645 0.000 2.325 338 F HA 0.132 4.657 4.527 -0.002 0.000 0.299 338 F C 2.432 178.126 175.800 -0.176 0.000 1.090 338 F CA 0.563 58.164 58.000 -0.665 0.000 1.392 338 F CB -0.624 38.079 39.000 -0.495 0.000 1.053 338 F HN 0.201 nan 8.300 nan 0.000 0.521 339 E N 0.159 120.391 120.200 0.053 0.000 2.268 339 E HA 0.008 4.356 4.350 -0.002 0.000 0.195 339 E C 1.510 178.182 176.600 0.121 0.000 0.995 339 E CA 0.604 57.053 56.400 0.082 0.000 0.836 339 E CB -0.195 29.532 29.700 0.046 0.000 0.763 339 E HN 0.348 nan 8.360 nan 0.000 0.491 340 G N 0.362 109.251 108.800 0.148 0.000 2.521 340 G HA2 0.302 4.260 3.960 -0.002 0.000 0.323 340 G HA3 0.302 4.260 3.960 -0.002 0.000 0.323 340 G C -0.792 174.357 174.900 0.414 0.000 1.211 340 G CA -0.655 44.578 45.100 0.221 0.000 0.979 340 G HN -0.044 nan 8.290 nan 0.000 0.490 341 E N 0.794 121.168 120.200 0.290 0.000 2.313 341 E HA 0.269 4.618 4.350 -0.002 0.000 0.272 341 E C -2.044 174.653 176.600 0.162 0.000 1.038 341 E CA -1.370 55.152 56.400 0.204 0.000 0.863 341 E CB 1.365 31.117 29.700 0.086 0.000 1.060 341 E HN 0.262 nan 8.360 nan 0.000 0.402 342 P HA 0.002 nan 4.420 nan 0.000 0.276 342 P C -0.226 177.024 177.300 -0.083 0.000 1.235 342 P CA -0.115 62.821 63.100 -0.273 0.000 0.772 342 P CB 0.981 32.181 31.700 -0.834 0.000 0.871 343 S N 1.893 117.655 115.700 0.104 0.000 2.568 343 S HA 0.157 4.625 4.470 -0.002 0.000 0.232 343 S C 0.409 174.823 174.600 -0.311 0.000 0.975 343 S CA -0.613 57.583 58.200 -0.007 0.000 0.949 343 S CB -0.668 62.637 63.200 0.176 0.000 0.829 343 S HN 0.330 nan 8.310 nan 0.000 0.479 344 F N 0.000 119.343 119.950 -1.012 0.000 2.286 344 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 344 F CA 0.000 57.235 58.000 -1.275 0.000 1.383 344 F CB 0.000 37.959 39.000 -1.734 0.000 1.145 344 F HN 0.000 nan 8.300 nan 0.000 0.574