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 3gdf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MPGQQATKHE SLLDQLSLKG KVVVVTGASG PKGMGIEAAR GCAEMGAAVA DATA SEQUENCE ITYASRAQGA EENVKELEKT YGIKAKAYKC QVDSYESCEK LVKDVVADFG DATA SEQUENCE QIDAFIANAG ATADSGILDG SVEAWNHVVQ VDLNGTFHCA KAVGHHFKER DATA SEQUENCE GTGSLVITAS MSGHIANFPQ EQTSYNVAKA GCIHMARSLA NEWRDFARVN DATA SEQUENCE SISPGYIDTG LSDFVPKETQ QLWHSMIPMG RDGLAKELKG AYVYFASDAS DATA SEQUENCE TYTTGADLLI DGGYTTR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.320 176.300 0.034 0.000 1.140 1 M CA 0.000 55.319 55.300 0.032 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 P HA 0.286 nan 4.420 nan 0.000 0.252 2 P C 0.790 178.104 177.300 0.023 0.000 1.265 2 P CA 1.138 64.247 63.100 0.015 0.000 0.775 2 P CB 0.075 31.777 31.700 0.004 0.000 1.128 3 G N 0.831 109.655 108.800 0.040 0.000 2.915 3 G HA2 -0.230 3.727 3.960 -0.004 0.000 0.686 3 G HA3 -0.230 3.727 3.960 -0.004 0.000 0.686 3 G C -0.641 174.275 174.900 0.027 0.000 1.414 3 G CA -0.893 44.230 45.100 0.038 0.000 1.053 3 G HN 0.325 nan 8.290 nan 0.000 0.598 4 Q N 1.766 121.579 119.800 0.022 0.000 2.348 4 Q HA 0.251 4.588 4.340 -0.004 0.000 0.251 4 Q C 0.718 176.738 176.000 0.033 0.000 1.113 4 Q CA 0.216 56.028 55.803 0.015 0.000 0.902 4 Q CB 0.635 29.372 28.738 -0.003 0.000 1.333 4 Q HN 0.639 nan 8.270 nan 0.000 0.457 5 Q N 0.680 120.492 119.800 0.021 0.000 2.193 5 Q HA 0.600 4.937 4.340 -0.004 0.000 0.246 5 Q C -0.379 175.631 176.000 0.018 0.000 0.959 5 Q CA -0.723 55.092 55.803 0.020 0.000 0.904 5 Q CB 1.250 29.987 28.738 -0.002 0.000 1.238 5 Q HN 0.691 nan 8.270 nan 0.000 0.469 6 A N 0.878 123.701 122.820 0.006 0.000 2.425 6 A HA 0.143 4.461 4.320 -0.004 0.000 0.242 6 A C 0.265 177.831 177.584 -0.032 0.000 1.077 6 A CA -0.081 51.952 52.037 -0.007 0.000 0.781 6 A CB 0.271 19.244 19.000 -0.045 0.000 1.020 6 A HN 0.635 nan 8.150 nan 0.000 0.494 7 T N -0.125 114.414 114.554 -0.025 0.000 2.946 7 T HA 0.057 4.404 4.350 -0.004 0.000 0.312 7 T C 1.341 175.974 174.700 -0.113 0.000 1.066 7 T CA 0.839 62.907 62.100 -0.052 0.000 1.138 7 T CB 0.102 68.980 68.868 0.017 0.000 1.014 7 T HN 0.711 nan 8.240 nan 0.000 0.544 8 K N 3.324 123.569 120.400 -0.259 0.000 2.305 8 K HA 0.033 4.350 4.320 -0.004 0.000 0.199 8 K C 0.522 176.980 176.600 -0.236 0.000 1.047 8 K CA 0.438 56.566 56.287 -0.266 0.000 0.976 8 K CB 0.002 32.301 32.500 -0.335 0.000 0.765 8 K HN 0.628 nan 8.250 nan 0.000 0.474 9 H N 1.319 120.387 119.070 -0.004 0.000 2.562 9 H HA 0.148 4.701 4.556 -0.005 0.000 0.352 9 H C 0.507 175.833 175.328 -0.003 0.000 1.125 9 H CA -0.187 55.859 56.048 -0.002 0.000 1.379 9 H CB 1.532 31.294 29.762 -0.000 0.000 1.464 9 H HN 0.157 nan 8.280 nan 0.000 0.563 10 E N 1.012 121.289 120.200 0.128 0.000 2.340 10 E HA -0.024 4.323 4.350 -0.004 0.000 0.198 10 E C 0.573 177.208 176.600 0.058 0.000 0.961 10 E CA 0.104 56.544 56.400 0.066 0.000 0.905 10 E CB 0.503 30.227 29.700 0.041 0.000 0.884 10 E HN 0.438 nan 8.360 nan 0.000 0.491 11 S N 1.068 116.804 115.700 0.061 0.000 2.548 11 S HA 0.123 4.590 4.470 -0.004 0.000 0.277 11 S C 1.265 175.878 174.600 0.023 0.000 1.315 11 S CA -0.398 57.819 58.200 0.028 0.000 1.050 11 S CB 0.716 63.919 63.200 0.005 0.000 0.918 11 S HN 0.230 nan 8.310 nan 0.000 0.497 12 L N 4.775 126.009 121.223 0.018 0.000 2.056 12 L HA -0.049 4.288 4.340 -0.004 0.000 0.207 12 L C 2.002 178.873 176.870 0.002 0.000 1.078 12 L CA 1.334 56.186 54.840 0.021 0.000 0.749 12 L CB -0.346 41.727 42.059 0.023 0.000 0.901 12 L HN 0.804 nan 8.230 nan 0.000 0.433 13 L N -0.456 120.760 121.223 -0.011 0.000 2.079 13 L HA -0.271 4.066 4.340 -0.004 0.000 0.210 13 L C 2.187 179.017 176.870 -0.067 0.000 1.081 13 L CA 1.281 56.105 54.840 -0.026 0.000 0.752 13 L CB -0.629 41.417 42.059 -0.022 0.000 0.896 13 L HN 0.299 nan 8.230 nan 0.000 0.433 14 D N -0.462 119.872 120.400 -0.110 0.000 2.117 14 D HA -0.174 4.464 4.640 -0.004 0.000 0.198 14 D C 2.316 178.455 176.300 -0.268 0.000 0.982 14 D CA 0.987 54.823 54.000 -0.273 0.000 0.828 14 D CB -0.109 40.452 40.800 -0.398 0.000 0.967 14 D HN 0.361 nan 8.370 nan 0.000 0.464 15 Q N -0.076 119.673 119.800 -0.085 0.000 2.096 15 Q HA -0.072 4.265 4.340 -0.004 0.000 0.204 15 Q C 2.361 178.362 176.000 0.001 0.000 0.982 15 Q CA 0.788 56.609 55.803 0.031 0.000 0.850 15 Q CB -0.076 28.696 28.738 0.057 0.000 0.901 15 Q HN 0.314 nan 8.270 nan 0.000 0.422 16 L N 0.330 121.545 121.223 -0.013 0.000 2.291 16 L HA -0.003 4.334 4.340 -0.004 0.000 0.214 16 L C 1.279 178.138 176.870 -0.018 0.000 1.120 16 L CA -0.254 54.582 54.840 -0.007 0.000 0.799 16 L CB -0.036 42.026 42.059 0.006 0.000 0.925 16 L HN -0.003 nan 8.230 nan 0.000 0.446 17 S N 0.422 116.095 115.700 -0.044 0.000 2.537 17 S HA 0.131 4.599 4.470 -0.004 0.000 0.286 17 S C 0.596 175.183 174.600 -0.021 0.000 1.299 17 S CA -0.297 57.877 58.200 -0.043 0.000 1.067 17 S CB 0.417 63.569 63.200 -0.079 0.000 0.864 17 S HN 0.237 nan 8.310 nan 0.000 0.494 18 L N 4.516 125.734 121.223 -0.009 0.000 2.965 18 L HA 0.280 4.617 4.340 -0.004 0.000 0.254 18 L C 0.534 177.414 176.870 0.017 0.000 1.220 18 L CA -0.218 54.626 54.840 0.007 0.000 1.023 18 L CB -0.019 42.041 42.059 0.002 0.000 1.355 18 L HN 0.545 nan 8.230 nan 0.000 0.545 19 K N 0.659 121.066 120.400 0.013 0.000 2.401 19 K HA 0.285 4.603 4.320 -0.004 0.000 0.278 19 K C 1.192 177.815 176.600 0.039 0.000 1.018 19 K CA 0.732 57.034 56.287 0.026 0.000 0.981 19 K CB 0.682 33.193 32.500 0.017 0.000 0.933 19 K HN 0.261 nan 8.250 nan 0.000 0.477 20 G N 2.186 111.017 108.800 0.052 0.000 2.179 20 G HA2 -0.286 3.671 3.960 -0.004 0.000 0.260 20 G HA3 -0.286 3.671 3.960 -0.004 0.000 0.260 20 G C -0.206 174.737 174.900 0.071 0.000 0.977 20 G CA 0.132 45.269 45.100 0.061 0.000 0.641 20 G HN 0.529 nan 8.290 nan 0.000 0.533 21 K N -0.248 120.192 120.400 0.067 0.000 2.267 21 K HA 0.704 5.021 4.320 -0.004 0.000 0.246 21 K C -0.455 176.188 176.600 0.071 0.000 0.954 21 K CA -0.864 55.464 56.287 0.069 0.000 0.824 21 K CB 2.943 35.474 32.500 0.051 0.000 1.167 21 K HN 0.031 nan 8.250 nan 0.000 0.431 22 V N 2.109 122.066 119.914 0.071 0.000 2.513 22 V HA 0.454 4.571 4.120 -0.004 0.000 0.299 22 V C -0.650 175.427 176.094 -0.028 0.000 1.035 22 V CA -0.837 61.474 62.300 0.018 0.000 0.889 22 V CB 1.769 33.604 31.823 0.020 0.000 0.988 22 V HN 0.529 nan 8.190 nan 0.000 0.440 23 V N 5.220 125.068 119.914 -0.111 0.000 2.962 23 V HA 0.834 4.951 4.120 -0.004 0.000 0.313 23 V C -1.171 174.775 176.094 -0.248 0.000 1.099 23 V CA -0.473 61.759 62.300 -0.113 0.000 0.971 23 V CB 2.475 34.253 31.823 -0.076 0.000 1.028 23 V HN 0.834 nan 8.190 nan 0.000 0.430 24 V N 6.321 126.054 119.914 -0.302 0.000 2.638 24 V HA 0.823 4.941 4.120 -0.004 0.000 0.306 24 V C -1.431 174.312 176.094 -0.585 0.000 1.052 24 V CA -0.175 61.847 62.300 -0.464 0.000 0.885 24 V CB 1.993 33.493 31.823 -0.537 0.000 0.999 24 V HN 0.778 nan 8.190 nan 0.000 0.424 25 V N 5.886 125.536 119.914 -0.440 0.000 2.487 25 V HA 0.411 4.529 4.120 -0.004 0.000 0.298 25 V C 1.265 177.169 176.094 -0.316 0.000 1.028 25 V CA 0.332 62.394 62.300 -0.397 0.000 0.860 25 V CB 1.561 33.211 31.823 -0.288 0.000 0.991 25 V HN 1.065 nan 8.190 nan 0.000 0.427 26 T N 0.999 115.373 114.554 -0.301 0.000 2.937 26 T HA -0.001 4.346 4.350 -0.004 0.000 0.260 26 T C 1.873 176.532 174.700 -0.068 0.000 1.051 26 T CA 1.152 63.158 62.100 -0.157 0.000 1.141 26 T CB -0.113 68.708 68.868 -0.079 0.000 0.879 26 T HN 0.731 nan 8.240 nan 0.000 0.459 27 G N 2.168 110.926 108.800 -0.069 0.000 2.434 27 G HA2 0.236 4.193 3.960 -0.004 0.000 0.214 27 G HA3 0.236 4.193 3.960 -0.004 0.000 0.214 27 G C 0.987 175.885 174.900 -0.004 0.000 1.202 27 G CA 0.250 45.338 45.100 -0.021 0.000 0.788 27 G HN 0.969 nan 8.290 nan 0.000 0.539 28 A N 0.316 123.117 122.820 -0.032 0.000 2.336 28 A HA 0.278 4.596 4.320 -0.004 0.000 0.311 28 A C 1.272 178.879 177.584 0.039 0.000 0.919 28 A CA 1.659 53.692 52.037 -0.007 0.000 1.275 28 A CB -0.573 18.409 19.000 -0.031 0.000 0.717 28 A HN 1.691 nan 8.150 nan 0.000 0.359 29 S N 0.798 116.521 115.700 0.039 0.000 2.843 29 S HA 0.403 4.871 4.470 -0.004 0.000 0.194 29 S C 0.304 174.917 174.600 0.020 0.000 0.785 29 S CA 0.608 58.835 58.200 0.046 0.000 1.333 29 S CB -0.769 62.483 63.200 0.087 0.000 1.290 29 S HN 2.141 nan 8.310 nan 0.000 0.563 30 G N 1.320 110.132 108.800 0.020 0.000 2.949 30 G HA2 0.688 4.645 3.960 -0.004 0.000 0.285 30 G HA3 0.688 4.645 3.960 -0.004 0.000 0.285 30 G C -2.700 172.212 174.900 0.020 0.000 1.395 30 G CA -1.427 43.681 45.100 0.015 0.000 0.901 30 G HN 0.051 nan 8.290 nan 0.000 0.519 31 P HA 0.111 nan 4.420 nan 0.000 0.213 31 P C 0.636 177.956 177.300 0.034 0.000 1.169 31 P CA 1.394 64.510 63.100 0.026 0.000 0.885 31 P CB 0.179 31.893 31.700 0.023 0.000 0.779 32 K N -0.974 119.447 120.400 0.036 0.000 3.239 32 K HA 0.543 4.860 4.320 -0.004 0.000 0.204 32 K C 0.239 176.867 176.600 0.047 0.000 1.126 32 K CA -0.540 55.773 56.287 0.044 0.000 0.948 32 K CB 0.492 33.019 32.500 0.045 0.000 0.818 32 K HN -0.094 nan 8.250 nan 0.000 0.480 33 G N 0.601 109.427 108.800 0.042 0.000 2.502 33 G HA2 0.243 4.200 3.960 -0.004 0.000 0.305 33 G HA3 0.243 4.200 3.960 -0.004 0.000 0.305 33 G C 0.745 175.680 174.900 0.060 0.000 1.190 33 G CA -0.951 44.176 45.100 0.045 0.000 0.933 33 G HN 0.201 nan 8.290 nan 0.000 0.503 34 M N 0.587 120.235 119.600 0.079 0.000 2.117 34 M HA -0.051 4.426 4.480 -0.004 0.000 0.262 34 M C 2.727 179.058 176.300 0.051 0.000 1.065 34 M CA 1.821 57.201 55.300 0.134 0.000 1.114 34 M CB -0.527 32.186 32.600 0.189 0.000 1.361 34 M HN 0.652 nan 8.290 nan 0.000 0.408 35 G N 0.781 109.573 108.800 -0.013 0.000 2.433 35 G HA2 -0.231 3.726 3.960 -0.004 0.000 0.216 35 G HA3 -0.231 3.726 3.960 -0.004 0.000 0.216 35 G C 1.510 176.352 174.900 -0.096 0.000 1.186 35 G CA 0.718 45.755 45.100 -0.105 0.000 0.779 35 G HN 0.475 nan 8.290 nan 0.000 0.543 36 I N 0.142 120.695 120.570 -0.029 0.000 2.361 36 I HA -0.116 4.051 4.170 -0.004 0.000 0.251 36 I C 2.522 178.637 176.117 -0.003 0.000 1.133 36 I CA 1.266 62.560 61.300 -0.010 0.000 1.413 36 I CB 0.022 38.034 38.000 0.021 0.000 1.073 36 I HN 0.094 nan 8.210 nan 0.000 0.424 37 E N 1.062 121.273 120.200 0.018 0.000 2.072 37 E HA -0.184 4.163 4.350 -0.004 0.000 0.191 37 E C 2.247 178.860 176.600 0.021 0.000 0.985 37 E CA 1.343 57.773 56.400 0.051 0.000 0.801 37 E CB -0.391 29.372 29.700 0.104 0.000 0.750 37 E HN 0.629 nan 8.360 nan 0.000 0.452 38 A N 1.544 124.323 122.820 -0.069 0.000 1.902 38 A HA -0.110 4.208 4.320 -0.004 0.000 0.217 38 A C 2.420 179.910 177.584 -0.156 0.000 1.181 38 A CA 2.128 54.042 52.037 -0.206 0.000 0.623 38 A CB -0.598 17.931 19.000 -0.786 0.000 0.818 38 A HN 0.268 nan 8.150 nan 0.000 0.443 39 A N -0.081 122.652 122.820 -0.145 0.000 1.845 39 A HA -0.184 4.133 4.320 -0.004 0.000 0.215 39 A C 2.213 179.721 177.584 -0.126 0.000 1.195 39 A CA 1.687 53.652 52.037 -0.119 0.000 0.616 39 A CB -0.579 18.376 19.000 -0.076 0.000 0.832 39 A HN 0.540 nan 8.150 nan 0.000 0.443 40 R N -0.929 119.520 120.500 -0.086 0.000 2.112 40 R HA -0.180 4.158 4.340 -0.004 0.000 0.242 40 R C 2.395 178.521 176.300 -0.290 0.000 1.137 40 R CA 1.591 57.605 56.100 -0.143 0.000 0.944 40 R CB -0.971 29.355 30.300 0.045 0.000 0.857 40 R HN 0.558 nan 8.270 nan 0.000 0.435 41 G N 0.308 109.035 108.800 -0.122 0.000 2.476 41 G HA2 -0.310 3.647 3.960 -0.004 0.000 0.218 41 G HA3 -0.310 3.647 3.960 -0.004 0.000 0.218 41 G C 1.497 176.316 174.900 -0.136 0.000 1.164 41 G CA 1.168 46.213 45.100 -0.091 0.000 0.768 41 G HN 0.392 nan 8.290 nan 0.000 0.560 42 C N 0.737 119.961 119.300 -0.127 0.000 2.440 42 C HA 0.256 4.713 4.460 -0.004 0.000 0.278 42 C C 3.532 178.420 174.990 -0.171 0.000 1.295 42 C CA 0.644 59.596 59.018 -0.110 0.000 1.738 42 C CB -0.907 26.782 27.740 -0.085 0.000 1.987 42 C HN 0.583 nan 8.230 nan 0.000 0.492 43 A N 0.362 123.009 122.820 -0.288 0.000 1.902 43 A HA -0.254 4.064 4.320 -0.004 0.000 0.217 43 A C 2.110 179.391 177.584 -0.505 0.000 1.181 43 A CA 1.966 53.774 52.037 -0.382 0.000 0.623 43 A CB -0.685 17.993 19.000 -0.535 0.000 0.818 43 A HN 0.720 nan 8.150 nan 0.000 0.443 44 E N -0.997 118.779 120.200 -0.707 0.000 2.204 44 E HA -0.136 4.211 4.350 -0.004 0.000 0.194 44 E C 1.354 177.900 176.600 -0.091 0.000 0.989 44 E CA 0.965 57.152 56.400 -0.355 0.000 0.824 44 E CB -0.077 29.500 29.700 -0.204 0.000 0.756 44 E HN 0.461 nan 8.360 nan 0.000 0.477 45 M N -0.612 118.928 119.600 -0.099 0.000 2.618 45 M HA 0.149 4.626 4.480 -0.004 0.000 0.240 45 M C 1.221 177.508 176.300 -0.021 0.000 1.123 45 M CA 0.998 56.275 55.300 -0.039 0.000 1.060 45 M CB 0.224 32.805 32.600 -0.032 0.000 1.535 45 M HN 0.281 nan 8.290 nan 0.000 0.507 46 G N 0.834 109.620 108.800 -0.023 0.000 2.140 46 G HA2 -0.082 3.875 3.960 -0.004 0.000 0.211 46 G HA3 -0.082 3.875 3.960 -0.004 0.000 0.211 46 G C 0.097 175.008 174.900 0.018 0.000 1.013 46 G CA 0.133 45.240 45.100 0.012 0.000 0.705 46 G HN 0.761 nan 8.290 nan 0.000 0.508 47 A N -0.295 122.525 122.820 -0.001 0.000 2.303 47 A HA 0.977 5.294 4.320 -0.004 0.000 0.317 47 A C 0.694 178.306 177.584 0.046 0.000 1.149 47 A CA 0.504 52.552 52.037 0.018 0.000 0.822 47 A CB 1.144 20.139 19.000 -0.007 0.000 1.131 47 A HN 2.069 nan 8.150 nan 0.000 0.493 48 A N 1.498 124.376 122.820 0.097 0.000 2.409 48 A HA 0.551 4.869 4.320 -0.004 0.000 0.262 48 A C -0.126 177.510 177.584 0.086 0.000 1.113 48 A CA -0.136 52.020 52.037 0.199 0.000 0.790 48 A CB -0.059 19.163 19.000 0.370 0.000 1.046 48 A HN 1.031 nan 8.150 nan 0.000 0.496 49 V N 1.223 121.200 119.914 0.105 0.000 2.715 49 V HA 0.770 4.887 4.120 -0.004 0.000 0.310 49 V C 0.293 176.353 176.094 -0.056 0.000 1.054 49 V CA -0.164 62.109 62.300 -0.046 0.000 0.928 49 V CB 1.786 33.596 31.823 -0.022 0.000 1.007 49 V HN 1.254 nan 8.190 nan 0.000 0.437 50 A N 5.416 128.103 122.820 -0.222 0.000 2.357 50 A HA 0.826 5.144 4.320 -0.004 0.000 0.295 50 A C -0.810 176.728 177.584 -0.077 0.000 1.121 50 A CA -0.454 51.515 52.037 -0.113 0.000 0.742 50 A CB 0.994 19.726 19.000 -0.447 0.000 1.181 50 A HN 0.819 nan 8.150 nan 0.000 0.454 51 I N 0.625 121.232 120.570 0.061 0.000 2.648 51 I HA 0.878 5.045 4.170 -0.004 0.000 0.304 51 I C 0.028 176.207 176.117 0.103 0.000 1.009 51 I CA -0.375 60.937 61.300 0.020 0.000 1.114 51 I CB 1.255 39.273 38.000 0.031 0.000 1.293 51 I HN 0.637 nan 8.210 nan 0.000 0.449 52 T N 2.353 116.927 114.554 0.033 0.000 2.927 52 T HA 0.821 5.168 4.350 -0.004 0.000 0.286 52 T C -0.897 173.857 174.700 0.090 0.000 1.040 52 T CA -0.396 61.715 62.100 0.019 0.000 1.010 52 T CB 1.917 70.743 68.868 -0.070 0.000 1.177 52 T HN 0.933 nan 8.240 nan 0.000 0.546 53 Y N -2.143 118.179 120.300 0.037 0.000 2.609 53 Y HA 0.804 5.351 4.550 -0.005 0.000 0.336 53 Y C 0.349 176.268 175.900 0.031 0.000 1.129 53 Y CA -1.044 57.071 58.100 0.025 0.000 1.040 53 Y CB 1.072 39.545 38.460 0.021 0.000 1.310 53 Y HN 0.742 nan 8.280 nan 0.000 0.460 54 A N 0.859 123.820 122.820 0.235 0.000 2.085 54 A HA 0.305 4.622 4.320 -0.004 0.000 0.208 54 A C 1.314 179.052 177.584 0.257 0.000 1.191 54 A CA 1.392 53.519 52.037 0.150 0.000 0.799 54 A CB -0.554 18.507 19.000 0.101 0.000 0.877 54 A HN 1.356 nan 8.150 nan 0.000 0.473 55 S N -1.940 113.967 115.700 0.345 0.000 2.462 55 S HA 0.117 4.584 4.470 -0.004 0.000 0.269 55 S C 0.564 175.196 174.600 0.052 0.000 1.005 55 S CA -0.341 57.988 58.200 0.215 0.000 1.260 55 S CB -0.397 62.870 63.200 0.112 0.000 0.990 55 S HN 0.324 nan 8.310 nan 0.000 0.477 56 R N 2.335 122.840 120.500 0.009 0.000 4.113 56 R HA 0.511 4.849 4.340 -0.004 0.000 0.179 56 R C 1.476 177.530 176.300 -0.409 0.000 1.781 56 R CA 0.400 56.425 56.100 -0.126 0.000 1.402 56 R CB -0.301 29.971 30.300 -0.046 0.000 1.375 56 R HN 0.553 nan 8.270 nan 0.000 0.786 57 A N 1.610 124.027 122.820 -0.672 0.000 1.940 57 A HA -0.283 4.034 4.320 -0.004 0.000 0.219 57 A C 1.908 179.208 177.584 -0.473 0.000 1.176 57 A CA 1.227 52.640 52.037 -1.040 0.000 0.631 57 A CB -0.017 18.552 19.000 -0.718 0.000 0.814 57 A HN 0.496 nan 8.150 nan 0.000 0.446 58 Q N 0.130 119.769 119.800 -0.269 0.000 2.045 58 Q HA -0.056 4.281 4.340 -0.004 0.000 0.206 58 Q C 2.041 177.968 176.000 -0.122 0.000 0.991 58 Q CA 1.881 57.593 55.803 -0.152 0.000 0.851 58 Q CB -1.543 27.136 28.738 -0.100 0.000 0.911 58 Q HN 0.494 nan 8.270 nan 0.000 0.418 59 G N 0.570 109.300 108.800 -0.116 0.000 2.440 59 G HA2 -0.189 3.768 3.960 -0.004 0.000 0.218 59 G HA3 -0.189 3.768 3.960 -0.004 0.000 0.218 59 G C 1.572 176.440 174.900 -0.054 0.000 1.154 59 G CA 1.243 46.304 45.100 -0.066 0.000 0.767 59 G HN 0.520 nan 8.290 nan 0.000 0.552 60 A N 0.809 123.576 122.820 -0.089 0.000 1.877 60 A HA -0.036 4.281 4.320 -0.004 0.000 0.216 60 A C 2.244 179.823 177.584 -0.009 0.000 1.186 60 A CA 1.982 54.010 52.037 -0.015 0.000 0.620 60 A CB -0.373 18.652 19.000 0.041 0.000 0.822 60 A HN 0.296 nan 8.150 nan 0.000 0.443 61 E N 0.298 120.461 120.200 -0.062 0.000 2.097 61 E HA -0.224 4.123 4.350 -0.004 0.000 0.196 61 E C 1.885 178.476 176.600 -0.015 0.000 1.000 61 E CA 1.611 57.989 56.400 -0.036 0.000 0.804 61 E CB -0.475 29.186 29.700 -0.064 0.000 0.740 61 E HN 0.786 nan 8.360 nan 0.000 0.454 62 E N 0.488 120.675 120.200 -0.021 0.000 2.106 62 E HA -0.106 4.242 4.350 -0.004 0.000 0.192 62 E C 1.955 178.562 176.600 0.013 0.000 0.984 62 E CA 0.521 56.917 56.400 -0.006 0.000 0.806 62 E CB -0.238 29.454 29.700 -0.012 0.000 0.750 62 E HN 0.357 nan 8.360 nan 0.000 0.458 63 N N 0.370 119.081 118.700 0.019 0.000 2.120 63 N HA -0.151 4.587 4.740 -0.004 0.000 0.188 63 N C 1.966 177.509 175.510 0.056 0.000 1.024 63 N CA 0.992 54.065 53.050 0.040 0.000 0.852 63 N CB 0.088 38.599 38.487 0.041 0.000 1.003 63 N HN -0.059 nan 8.380 nan 0.000 0.424 64 V N 1.447 121.392 119.914 0.053 0.000 2.233 64 V HA -0.265 3.852 4.120 -0.004 0.000 0.247 64 V C 2.241 178.371 176.094 0.059 0.000 1.050 64 V CA 1.659 63.999 62.300 0.067 0.000 1.010 64 V CB -0.511 31.347 31.823 0.059 0.000 0.637 64 V HN 0.197 nan 8.190 nan 0.000 0.444 65 K N 0.349 120.771 120.400 0.036 0.000 2.034 65 K HA -0.231 4.086 4.320 -0.004 0.000 0.214 65 K C 2.112 178.731 176.600 0.031 0.000 1.051 65 K CA 2.046 58.348 56.287 0.026 0.000 0.931 65 K CB -0.453 32.053 32.500 0.010 0.000 0.715 65 K HN 0.602 nan 8.250 nan 0.000 0.446 66 E N -0.133 120.087 120.200 0.033 0.000 2.118 66 E HA -0.192 4.156 4.350 -0.004 0.000 0.195 66 E C 2.050 178.686 176.600 0.060 0.000 0.992 66 E CA 1.158 57.576 56.400 0.030 0.000 0.804 66 E CB -0.122 29.597 29.700 0.032 0.000 0.741 66 E HN 0.227 nan 8.360 nan 0.000 0.458 67 L N 0.881 122.172 121.223 0.115 0.000 1.976 67 L HA -0.221 4.116 4.340 -0.004 0.000 0.209 67 L C 2.388 179.382 176.870 0.207 0.000 1.071 67 L CA 1.444 56.416 54.840 0.219 0.000 0.746 67 L CB -0.406 41.759 42.059 0.176 0.000 0.890 67 L HN 0.133 nan 8.230 nan 0.000 0.432 68 E N 0.023 120.298 120.200 0.126 0.000 2.118 68 E HA -0.233 4.114 4.350 -0.004 0.000 0.195 68 E C 2.162 178.796 176.600 0.057 0.000 0.992 68 E CA 1.112 57.571 56.400 0.098 0.000 0.804 68 E CB -0.006 29.733 29.700 0.066 0.000 0.741 68 E HN 0.443 nan 8.360 nan 0.000 0.458 69 K N 0.028 120.441 120.400 0.022 0.000 2.103 69 K HA -0.086 4.232 4.320 -0.004 0.000 0.204 69 K C 2.444 179.000 176.600 -0.074 0.000 1.052 69 K CA 1.655 57.931 56.287 -0.019 0.000 0.945 69 K CB -0.128 32.358 32.500 -0.023 0.000 0.722 69 K HN 0.205 nan 8.250 nan 0.000 0.443 70 T N -2.255 112.204 114.554 -0.159 0.000 3.044 70 T HA -0.015 4.333 4.350 -0.004 0.000 0.255 70 T C 1.483 175.909 174.700 -0.456 0.000 1.073 70 T CA 0.359 62.241 62.100 -0.364 0.000 1.125 70 T CB -0.081 68.430 68.868 -0.595 0.000 0.908 70 T HN 0.103 nan 8.240 nan 0.000 0.480 71 Y N 1.221 121.533 120.300 0.020 0.000 2.462 71 Y HA 0.509 5.056 4.550 -0.006 0.000 0.253 71 Y C 1.898 177.812 175.900 0.023 0.000 1.095 71 Y CA -0.645 57.468 58.100 0.022 0.000 1.283 71 Y CB 0.009 38.484 38.460 0.026 0.000 1.138 71 Y HN 0.351 nan 8.280 nan 0.000 0.522 72 G N 1.757 110.635 108.800 0.130 0.000 2.295 72 G HA2 -0.273 3.685 3.960 -0.004 0.000 0.287 72 G HA3 -0.273 3.685 3.960 -0.004 0.000 0.287 72 G C -0.217 174.744 174.900 0.103 0.000 1.055 72 G CA 0.564 45.717 45.100 0.089 0.000 0.922 72 G HN 0.411 nan 8.290 nan 0.000 0.503 73 I N -4.183 116.464 120.570 0.128 0.000 2.957 73 I HA 0.820 4.987 4.170 -0.004 0.000 0.310 73 I C -0.013 176.171 176.117 0.112 0.000 1.063 73 I CA -2.323 59.046 61.300 0.116 0.000 1.033 73 I CB 1.250 39.323 38.000 0.122 0.000 1.230 73 I HN -0.017 nan 8.210 nan 0.000 0.447 74 K N 2.340 122.811 120.400 0.118 0.000 2.297 74 K HA 0.747 5.065 4.320 -0.004 0.000 0.286 74 K C -0.632 176.109 176.600 0.235 0.000 1.053 74 K CA -0.341 56.012 56.287 0.111 0.000 0.940 74 K CB 1.043 33.565 32.500 0.036 0.000 1.019 74 K HN 0.830 nan 8.250 nan 0.000 0.475 75 A N 3.348 126.287 122.820 0.198 0.000 2.515 75 A HA 0.684 5.002 4.320 -0.004 0.000 0.298 75 A C -1.259 176.476 177.584 0.251 0.000 1.059 75 A CA -0.746 51.456 52.037 0.275 0.000 0.698 75 A CB 1.623 20.726 19.000 0.173 0.000 1.289 75 A HN 0.693 nan 8.150 nan 0.000 0.404 76 K N 0.623 121.235 120.400 0.355 0.000 2.568 76 K HA 0.702 5.019 4.320 -0.004 0.000 0.273 76 K C -1.098 175.611 176.600 0.182 0.000 0.951 76 K CA -0.341 56.070 56.287 0.208 0.000 0.854 76 K CB 2.118 34.736 32.500 0.196 0.000 1.424 76 K HN 1.299 nan 8.250 nan 0.000 0.427 77 A N 2.128 124.944 122.820 -0.005 0.000 2.306 77 A HA 0.765 5.082 4.320 -0.004 0.000 0.330 77 A C -1.687 175.798 177.584 -0.166 0.000 1.146 77 A CA -0.386 51.703 52.037 0.087 0.000 0.827 77 A CB 0.445 19.553 19.000 0.181 0.000 1.178 77 A HN 0.565 nan 8.150 nan 0.000 0.490 78 Y N -0.341 119.981 120.300 0.036 0.000 2.534 78 Y HA 0.496 5.043 4.550 -0.005 0.000 0.345 78 Y C 0.011 175.595 175.900 -0.526 0.000 1.031 78 Y CA -0.795 57.232 58.100 -0.122 0.000 1.022 78 Y CB 2.157 40.561 38.460 -0.095 0.000 1.292 78 Y HN 0.725 nan 8.280 nan 0.000 0.459 79 K N 1.794 121.918 120.400 -0.460 0.000 2.234 79 K HA 0.677 4.994 4.320 -0.004 0.000 0.282 79 K C -1.378 175.016 176.600 -0.343 0.000 1.039 79 K CA -0.190 55.609 56.287 -0.814 0.000 0.928 79 K CB 0.679 32.921 32.500 -0.431 0.000 1.039 79 K HN 0.748 nan 8.250 nan 0.000 0.470 80 C N 4.526 123.642 119.300 -0.306 0.000 2.871 80 C HA 0.329 4.786 4.460 -0.004 0.000 0.378 80 C C -1.733 173.210 174.990 -0.077 0.000 1.052 80 C CA -0.523 58.411 59.018 -0.140 0.000 1.250 80 C CB 1.084 28.762 27.740 -0.102 0.000 1.689 80 C HN 0.955 nan 8.230 nan 0.000 0.506 81 Q N 4.106 123.883 119.800 -0.038 0.000 2.400 81 Q HA 0.282 4.619 4.340 -0.004 0.000 0.255 81 Q C 1.210 177.230 176.000 0.033 0.000 1.008 81 Q CA -0.413 55.395 55.803 0.009 0.000 0.841 81 Q CB 2.021 30.773 28.738 0.023 0.000 1.220 81 Q HN 0.880 nan 8.270 nan 0.000 0.474 82 V N -0.062 119.887 119.914 0.058 0.000 2.568 82 V HA -0.267 3.851 4.120 -0.004 0.000 0.253 82 V C 1.406 177.633 176.094 0.222 0.000 1.072 82 V CA 2.115 64.481 62.300 0.111 0.000 1.084 82 V CB -0.488 31.389 31.823 0.090 0.000 0.676 82 V HN 0.793 nan 8.190 nan 0.000 0.469 83 D N 0.673 121.172 120.400 0.165 0.000 2.378 83 D HA -0.055 4.582 4.640 -0.004 0.000 0.222 83 D C 1.172 177.632 176.300 0.267 0.000 0.980 83 D CA 1.026 55.157 54.000 0.217 0.000 0.907 83 D CB 0.047 40.916 40.800 0.114 0.000 0.899 83 D HN 0.569 nan 8.370 nan 0.000 0.527 84 S N -0.693 115.087 115.700 0.134 0.000 2.530 84 S HA 0.191 4.658 4.470 -0.004 0.000 0.322 84 S C 0.054 174.516 174.600 -0.230 0.000 1.085 84 S CA -0.839 57.341 58.200 -0.033 0.000 1.096 84 S CB 0.784 63.972 63.200 -0.019 0.000 0.988 84 S HN 0.133 nan 8.310 nan 0.000 0.466 85 Y N 4.568 124.462 120.300 -0.677 0.000 2.224 85 Y HA -0.042 4.505 4.550 -0.005 0.000 0.289 85 Y C 1.929 177.657 175.900 -0.287 0.000 1.146 85 Y CA 1.886 59.592 58.100 -0.656 0.000 1.182 85 Y CB 0.072 38.139 38.460 -0.656 0.000 0.983 85 Y HN 0.689 nan 8.280 nan 0.000 0.524 86 E N -0.575 119.474 120.200 -0.251 0.000 2.110 86 E HA -0.200 4.148 4.350 -0.004 0.000 0.193 86 E C 2.440 178.886 176.600 -0.256 0.000 0.988 86 E CA 1.217 57.477 56.400 -0.232 0.000 0.804 86 E CB -0.632 29.014 29.700 -0.090 0.000 0.745 86 E HN 0.410 nan 8.360 nan 0.000 0.458 87 S N -0.098 115.480 115.700 -0.203 0.000 2.383 87 S HA -0.127 4.341 4.470 -0.004 0.000 0.227 87 S C 2.192 176.669 174.600 -0.206 0.000 1.026 87 S CA 1.169 59.275 58.200 -0.158 0.000 0.981 87 S CB -0.212 62.931 63.200 -0.096 0.000 0.818 87 S HN 0.340 nan 8.310 nan 0.000 0.472 88 C N 1.179 120.308 119.300 -0.285 0.000 2.462 88 C HA 0.031 4.488 4.460 -0.004 0.000 0.278 88 C C 2.638 177.382 174.990 -0.410 0.000 1.253 88 C CA 0.977 59.816 59.018 -0.297 0.000 1.713 88 C CB -1.440 26.122 27.740 -0.297 0.000 2.049 88 C HN 0.784 nan 8.230 nan 0.000 0.477 89 E N 1.217 121.010 120.200 -0.678 0.000 2.130 89 E HA -0.302 4.045 4.350 -0.004 0.000 0.196 89 E C 2.175 178.585 176.600 -0.317 0.000 0.998 89 E CA 1.479 57.534 56.400 -0.575 0.000 0.806 89 E CB -0.186 29.098 29.700 -0.695 0.000 0.738 89 E HN 0.628 nan 8.360 nan 0.000 0.459 90 K N 0.213 120.456 120.400 -0.262 0.000 2.155 90 K HA -0.137 4.181 4.320 -0.004 0.000 0.203 90 K C 2.275 178.782 176.600 -0.156 0.000 1.052 90 K CA 0.795 56.983 56.287 -0.166 0.000 0.948 90 K CB -0.094 32.333 32.500 -0.121 0.000 0.728 90 K HN 0.177 nan 8.250 nan 0.000 0.448 91 L N 1.086 122.200 121.223 -0.182 0.000 2.017 91 L HA -0.147 4.190 4.340 -0.004 0.000 0.208 91 L C 1.959 178.671 176.870 -0.262 0.000 1.073 91 L CA 1.500 56.215 54.840 -0.208 0.000 0.745 91 L CB -0.519 41.452 42.059 -0.147 0.000 0.894 91 L HN -0.039 nan 8.230 nan 0.000 0.432 92 V N -0.262 119.519 119.914 -0.221 0.000 2.261 92 V HA -0.309 3.809 4.120 -0.004 0.000 0.246 92 V C 2.723 178.670 176.094 -0.244 0.000 1.047 92 V CA 2.060 64.217 62.300 -0.239 0.000 1.015 92 V CB -0.668 31.002 31.823 -0.254 0.000 0.642 92 V HN 0.409 nan 8.190 nan 0.000 0.446 93 K N 0.502 120.783 120.400 -0.198 0.000 2.000 93 K HA -0.217 4.100 4.320 -0.004 0.000 0.218 93 K C 1.851 178.386 176.600 -0.109 0.000 1.053 93 K CA 2.245 58.444 56.287 -0.146 0.000 0.946 93 K CB -0.835 31.598 32.500 -0.113 0.000 0.723 93 K HN 0.500 nan 8.250 nan 0.000 0.446 94 D N -0.372 119.978 120.400 -0.083 0.000 2.116 94 D HA -0.154 4.483 4.640 -0.004 0.000 0.193 94 D C 1.980 178.295 176.300 0.024 0.000 0.998 94 D CA 1.263 55.277 54.000 0.023 0.000 0.836 94 D CB -0.482 40.410 40.800 0.153 0.000 0.951 94 D HN -0.008 nan 8.370 nan 0.000 0.449 95 V N 0.757 120.539 119.914 -0.220 0.000 2.343 95 V HA -0.195 3.922 4.120 -0.004 0.000 0.247 95 V C 2.616 178.737 176.094 0.044 0.000 1.051 95 V CA 1.055 63.261 62.300 -0.156 0.000 1.036 95 V CB -0.383 31.165 31.823 -0.458 0.000 0.654 95 V HN 0.070 nan 8.190 nan 0.000 0.451 96 V N -0.006 119.845 119.914 -0.105 0.000 2.759 96 V HA -0.161 3.957 4.120 -0.004 0.000 0.256 96 V C 2.485 178.578 176.094 -0.000 0.000 1.080 96 V CA 1.673 63.906 62.300 -0.112 0.000 1.101 96 V CB -0.695 30.938 31.823 -0.317 0.000 0.698 96 V HN 0.556 nan 8.190 nan 0.000 0.477 97 A N -0.375 122.458 122.820 0.021 0.000 1.903 97 A HA -0.116 4.202 4.320 -0.004 0.000 0.213 97 A C 1.996 179.619 177.584 0.065 0.000 1.185 97 A CA 1.429 53.488 52.037 0.036 0.000 0.628 97 A CB -0.346 18.671 19.000 0.028 0.000 0.830 97 A HN 0.493 nan 8.150 nan 0.000 0.446 98 D N -0.854 119.624 120.400 0.131 0.000 2.137 98 D HA -0.014 4.623 4.640 -0.004 0.000 0.202 98 D C 1.292 177.565 176.300 -0.045 0.000 0.970 98 D CA 1.111 55.148 54.000 0.062 0.000 0.837 98 D CB -0.270 40.620 40.800 0.149 0.000 0.981 98 D HN 0.514 nan 8.370 nan 0.000 0.475 99 F N -0.434 119.538 119.950 0.037 0.000 2.746 99 F HA 0.243 4.768 4.527 -0.004 0.000 0.297 99 F C 2.022 177.837 175.800 0.026 0.000 1.113 99 F CA 0.362 58.382 58.000 0.033 0.000 1.367 99 F CB 0.614 39.632 39.000 0.030 0.000 1.111 99 F HN 0.054 nan 8.300 nan 0.000 0.590 100 G N 0.538 109.444 108.800 0.177 0.000 2.267 100 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.257 100 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.257 100 G C 0.157 175.135 174.900 0.130 0.000 0.998 100 G CA 0.520 45.690 45.100 0.116 0.000 0.620 100 G HN 0.496 nan 8.290 nan 0.000 0.529 101 Q N -1.520 118.372 119.800 0.154 0.000 2.907 101 Q HA 0.727 5.064 4.340 -0.004 0.000 0.310 101 Q C -1.656 174.454 176.000 0.183 0.000 0.861 101 Q CA -1.159 54.773 55.803 0.215 0.000 0.769 101 Q CB 1.067 29.948 28.738 0.240 0.000 1.465 101 Q HN 0.626 nan 8.270 nan 0.000 0.449 102 I N 1.107 121.904 120.570 0.378 0.000 2.571 102 I HA 0.235 4.402 4.170 -0.004 0.000 0.286 102 I C -0.613 175.787 176.117 0.472 0.000 1.134 102 I CA -0.517 60.964 61.300 0.301 0.000 1.052 102 I CB 2.011 40.142 38.000 0.218 0.000 1.237 102 I HN 0.723 nan 8.210 nan 0.000 0.435 103 D N 4.235 124.815 120.400 0.300 0.000 2.338 103 D HA 0.207 4.845 4.640 -0.004 0.000 0.224 103 D C 0.592 177.012 176.300 0.200 0.000 0.967 103 D CA 0.641 54.760 54.000 0.198 0.000 0.896 103 D CB 1.065 41.920 40.800 0.092 0.000 1.028 103 D HN 0.516 nan 8.370 nan 0.000 0.493 104 A N 0.425 123.402 122.820 0.261 0.000 2.414 104 A HA 0.569 4.886 4.320 -0.004 0.000 0.306 104 A C -1.775 176.012 177.584 0.339 0.000 1.054 104 A CA -0.517 51.694 52.037 0.289 0.000 0.724 104 A CB 1.609 20.691 19.000 0.137 0.000 1.267 104 A HN 0.088 nan 8.150 nan 0.000 0.418 105 F N 2.531 122.636 119.950 0.260 0.000 2.507 105 F HA 0.664 5.188 4.527 -0.004 0.000 0.328 105 F C -0.871 174.985 175.800 0.093 0.000 1.136 105 F CA -0.619 57.455 58.000 0.122 0.000 0.930 105 F CB 1.301 40.355 39.000 0.090 0.000 1.166 105 F HN 0.450 nan 8.300 nan 0.000 0.436 106 I N 6.277 126.746 120.570 -0.168 0.000 2.328 106 I HA 0.500 4.667 4.170 -0.004 0.000 0.287 106 I C -0.039 176.035 176.117 -0.072 0.000 1.012 106 I CA -0.600 60.671 61.300 -0.048 0.000 1.195 106 I CB 1.257 39.126 38.000 -0.218 0.000 1.350 106 I HN 0.676 nan 8.210 nan 0.000 0.464 107 A N 6.280 129.226 122.820 0.209 0.000 2.295 107 A HA 0.682 4.999 4.320 -0.004 0.000 0.318 107 A C -0.364 177.289 177.584 0.115 0.000 1.134 107 A CA -0.440 51.742 52.037 0.241 0.000 0.827 107 A CB 1.001 20.184 19.000 0.305 0.000 1.136 107 A HN 0.748 nan 8.150 nan 0.000 0.493 108 N N -0.160 118.590 118.700 0.084 0.000 2.554 108 N HA 0.483 5.220 4.740 -0.004 0.000 0.271 108 N C -1.724 173.815 175.510 0.048 0.000 1.081 108 N CA 0.154 53.240 53.050 0.061 0.000 0.994 108 N CB 2.073 40.586 38.487 0.043 0.000 1.641 108 N HN 0.921 nan 8.380 nan 0.000 0.511 109 A N 1.742 124.585 122.820 0.038 0.000 2.363 109 A HA 0.623 4.940 4.320 -0.004 0.000 0.296 109 A C 0.768 178.383 177.584 0.053 0.000 1.237 109 A CA -0.224 51.829 52.037 0.026 0.000 0.773 109 A CB 0.554 19.548 19.000 -0.010 0.000 1.153 109 A HN 0.637 nan 8.150 nan 0.000 0.473 110 G N 1.482 110.321 108.800 0.065 0.000 3.042 110 G HA2 0.395 4.352 3.960 -0.004 0.000 0.212 110 G HA3 0.395 4.352 3.960 -0.004 0.000 0.212 110 G C 0.791 175.751 174.900 0.101 0.000 1.166 110 G CA 0.664 45.822 45.100 0.096 0.000 0.767 110 G HN 1.349 nan 8.290 nan 0.000 0.546 111 A N 1.177 124.040 122.820 0.073 0.000 2.584 111 A HA 0.465 4.783 4.320 -0.004 0.000 0.239 111 A C 0.949 178.597 177.584 0.106 0.000 1.043 111 A CA 0.945 53.014 52.037 0.053 0.000 0.756 111 A CB -0.204 18.755 19.000 -0.068 0.000 0.963 111 A HN 0.642 nan 8.150 nan 0.000 0.511 112 T N -0.371 114.203 114.554 0.033 0.000 2.924 112 T HA 0.796 5.144 4.350 -0.004 0.000 0.291 112 T C -0.157 174.537 174.700 -0.010 0.000 1.045 112 T CA -0.167 61.880 62.100 -0.089 0.000 1.015 112 T CB 1.813 70.540 68.868 -0.234 0.000 1.103 112 T HN 1.612 nan 8.240 nan 0.000 0.496 113 A N 0.979 123.775 122.820 -0.040 0.000 2.294 113 A HA 0.720 5.037 4.320 -0.004 0.000 0.330 113 A C -0.021 177.573 177.584 0.017 0.000 1.133 113 A CA -0.708 51.348 52.037 0.032 0.000 0.836 113 A CB 0.682 19.723 19.000 0.069 0.000 1.190 113 A HN 0.985 nan 8.150 nan 0.000 0.492 114 D N -1.242 119.189 120.400 0.051 0.000 2.620 114 D HA 0.337 4.975 4.640 -0.004 0.000 0.260 114 D C -0.169 176.170 176.300 0.064 0.000 1.367 114 D CA 0.456 54.487 54.000 0.051 0.000 0.805 114 D CB -0.030 40.800 40.800 0.049 0.000 1.096 114 D HN 0.672 nan 8.370 nan 0.000 0.488 115 S N -2.139 113.608 115.700 0.079 0.000 2.643 115 S HA 0.685 5.152 4.470 -0.004 0.000 0.266 115 S C 0.148 174.816 174.600 0.113 0.000 1.130 115 S CA -0.736 57.516 58.200 0.087 0.000 0.817 115 S CB 0.796 64.044 63.200 0.081 0.000 1.107 115 S HN 0.246 nan 8.310 nan 0.000 0.471 116 G N -0.153 108.713 108.800 0.110 0.000 2.525 116 G HA2 0.565 4.522 3.960 -0.004 0.000 0.287 116 G HA3 0.565 4.522 3.960 -0.004 0.000 0.287 116 G C 0.754 175.741 174.900 0.145 0.000 1.350 116 G CA -0.821 44.357 45.100 0.130 0.000 1.039 116 G HN 0.755 nan 8.290 nan 0.000 0.513 117 I N -0.739 119.917 120.570 0.144 0.000 2.252 117 I HA -0.123 4.045 4.170 -0.004 0.000 0.245 117 I C 2.542 178.693 176.117 0.057 0.000 1.102 117 I CA 0.623 61.991 61.300 0.113 0.000 1.385 117 I CB -0.088 37.937 38.000 0.042 0.000 1.064 117 I HN 0.206 nan 8.210 nan 0.000 0.414 118 L N 0.138 121.390 121.223 0.047 0.000 2.072 118 L HA -0.195 4.142 4.340 -0.004 0.000 0.205 118 L C 2.084 178.979 176.870 0.041 0.000 1.079 118 L CA 1.824 56.683 54.840 0.031 0.000 0.752 118 L CB -0.833 41.243 42.059 0.028 0.000 0.906 118 L HN 0.188 nan 8.230 nan 0.000 0.436 119 D N -0.568 119.865 120.400 0.055 0.000 2.149 119 D HA -0.017 4.620 4.640 -0.004 0.000 0.201 119 D C 1.165 177.503 176.300 0.062 0.000 0.972 119 D CA 0.953 54.984 54.000 0.053 0.000 0.835 119 D CB -0.076 40.758 40.800 0.055 0.000 0.966 119 D HN 0.303 nan 8.370 nan 0.000 0.476 120 G N 0.370 109.220 108.800 0.085 0.000 2.539 120 G HA2 0.331 4.288 3.960 -0.004 0.000 0.258 120 G HA3 0.331 4.288 3.960 -0.004 0.000 0.258 120 G C 0.184 175.142 174.900 0.096 0.000 1.202 120 G CA -0.253 44.909 45.100 0.102 0.000 0.851 120 G HN 0.165 nan 8.290 nan 0.000 0.556 121 S N -0.304 115.455 115.700 0.098 0.000 2.672 121 S HA 0.280 4.747 4.470 -0.004 0.000 0.276 121 S C 1.393 176.066 174.600 0.122 0.000 1.207 121 S CA -0.492 57.759 58.200 0.085 0.000 1.002 121 S CB 1.601 64.842 63.200 0.069 0.000 0.998 121 S HN 0.366 nan 8.310 nan 0.000 0.542 122 V N 1.356 121.326 119.914 0.092 0.000 2.392 122 V HA -0.186 3.931 4.120 -0.004 0.000 0.249 122 V C 2.669 178.877 176.094 0.190 0.000 1.059 122 V CA 2.210 64.579 62.300 0.116 0.000 1.051 122 V CB -1.248 30.610 31.823 0.058 0.000 0.658 122 V HN 0.908 nan 8.190 nan 0.000 0.455 123 E N 0.228 120.513 120.200 0.141 0.000 2.051 123 E HA -0.228 4.120 4.350 -0.004 0.000 0.192 123 E C 2.394 179.103 176.600 0.180 0.000 0.991 123 E CA 1.362 57.847 56.400 0.142 0.000 0.799 123 E CB -0.344 29.409 29.700 0.089 0.000 0.748 123 E HN 0.610 nan 8.360 nan 0.000 0.449 124 A N 1.984 124.905 122.820 0.170 0.000 1.908 124 A HA -0.209 4.108 4.320 -0.004 0.000 0.218 124 A C 1.918 179.643 177.584 0.234 0.000 1.181 124 A CA 1.330 53.475 52.037 0.181 0.000 0.627 124 A CB -1.050 18.042 19.000 0.153 0.000 0.818 124 A HN 0.588 nan 8.150 nan 0.000 0.445 125 W N 1.372 122.723 121.300 0.084 0.000 2.352 125 W HA -0.220 4.438 4.660 -0.004 0.000 0.322 125 W C 1.711 178.275 176.519 0.074 0.000 1.208 125 W CA 2.071 59.459 57.345 0.071 0.000 1.286 125 W CB -0.747 28.742 29.460 0.048 0.000 1.167 125 W HN 0.408 nan 8.180 nan 0.000 0.469 126 N N -0.206 118.688 118.700 0.322 0.000 2.091 126 N HA -0.295 4.442 4.740 -0.004 0.000 0.193 126 N C 1.862 177.414 175.510 0.071 0.000 1.021 126 N CA 2.107 55.272 53.050 0.192 0.000 0.862 126 N CB -1.559 37.058 38.487 0.217 0.000 1.018 126 N HN 0.455 nan 8.380 nan 0.000 0.429 127 H N 0.784 119.869 119.070 0.025 0.000 2.290 127 H HA -0.067 4.487 4.556 -0.004 0.000 0.298 127 H C 1.845 177.150 175.328 -0.039 0.000 1.087 127 H CA 1.766 57.819 56.048 0.010 0.000 1.291 127 H CB 0.019 29.799 29.762 0.030 0.000 1.369 127 H HN -0.041 nan 8.280 nan 0.000 0.492 128 V N 0.717 120.524 119.914 -0.179 0.000 2.261 128 V HA -0.239 3.878 4.120 -0.004 0.000 0.246 128 V C 2.972 178.881 176.094 -0.309 0.000 1.047 128 V CA 1.537 63.684 62.300 -0.254 0.000 1.015 128 V CB -0.640 31.073 31.823 -0.184 0.000 0.642 128 V HN 0.270 nan 8.190 nan 0.000 0.446 129 V N -0.188 119.489 119.914 -0.396 0.000 2.392 129 V HA -0.309 3.809 4.120 -0.004 0.000 0.249 129 V C 2.455 178.426 176.094 -0.205 0.000 1.059 129 V CA 2.281 64.368 62.300 -0.354 0.000 1.051 129 V CB -0.671 30.904 31.823 -0.415 0.000 0.658 129 V HN 0.592 nan 8.190 nan 0.000 0.455 130 Q N -0.011 119.697 119.800 -0.154 0.000 2.049 130 Q HA -0.116 4.221 4.340 -0.004 0.000 0.198 130 Q C 2.021 177.958 176.000 -0.105 0.000 0.971 130 Q CA 2.154 57.908 55.803 -0.081 0.000 0.833 130 Q CB -0.350 28.383 28.738 -0.009 0.000 0.896 130 Q HN 0.450 nan 8.270 nan 0.000 0.434 131 V N 0.867 120.676 119.914 -0.174 0.000 2.239 131 V HA -0.190 3.927 4.120 -0.004 0.000 0.242 131 V C 1.766 177.788 176.094 -0.119 0.000 1.038 131 V CA 2.043 64.255 62.300 -0.148 0.000 1.002 131 V CB -0.712 30.959 31.823 -0.254 0.000 0.641 131 V HN 0.344 nan 8.190 nan 0.000 0.449 132 D N -0.117 120.192 120.400 -0.151 0.000 2.078 132 D HA -0.125 4.512 4.640 -0.004 0.000 0.193 132 D C 1.858 178.069 176.300 -0.148 0.000 0.990 132 D CA 1.311 55.225 54.000 -0.143 0.000 0.827 132 D CB -0.317 40.366 40.800 -0.194 0.000 0.975 132 D HN 0.264 nan 8.370 nan 0.000 0.451 133 L N 1.062 122.181 121.223 -0.172 0.000 2.004 133 L HA -0.008 4.330 4.340 -0.004 0.000 0.205 133 L C 1.595 178.393 176.870 -0.119 0.000 1.089 133 L CA 1.470 56.220 54.840 -0.150 0.000 0.756 133 L CB -0.803 41.156 42.059 -0.167 0.000 0.900 133 L HN -0.107 nan 8.230 nan 0.000 0.440 134 N N 0.250 118.862 118.700 -0.148 0.000 2.272 134 N HA -0.138 4.599 4.740 -0.004 0.000 0.185 134 N C 1.724 176.968 175.510 -0.443 0.000 1.014 134 N CA 1.305 54.229 53.050 -0.209 0.000 0.870 134 N CB -0.789 37.583 38.487 -0.192 0.000 0.975 134 N HN 0.578 nan 8.380 nan 0.000 0.433 135 G N 0.322 108.977 108.800 -0.241 0.000 2.418 135 G HA2 -0.219 3.738 3.960 -0.004 0.000 0.217 135 G HA3 -0.219 3.738 3.960 -0.004 0.000 0.217 135 G C 1.579 176.456 174.900 -0.040 0.000 1.158 135 G CA 1.299 46.335 45.100 -0.107 0.000 0.771 135 G HN 0.281 nan 8.290 nan 0.000 0.545 136 T N 0.733 115.267 114.554 -0.034 0.000 2.904 136 T HA -0.058 4.289 4.350 -0.004 0.000 0.267 136 T C 1.879 176.590 174.700 0.018 0.000 1.059 136 T CA 0.959 63.063 62.100 0.006 0.000 1.137 136 T CB -0.211 68.650 68.868 -0.013 0.000 0.879 136 T HN 0.294 nan 8.240 nan 0.000 0.467 137 F N 2.460 122.330 119.950 -0.132 0.000 2.113 137 F HA -0.139 4.385 4.527 -0.005 0.000 0.297 137 F C 2.283 178.110 175.800 0.044 0.000 1.103 137 F CA 1.314 59.255 58.000 -0.099 0.000 1.248 137 F CB -0.715 38.185 39.000 -0.166 0.000 0.999 137 F HN 0.159 nan 8.300 nan 0.000 0.475 138 H N -0.127 118.754 119.070 -0.315 0.000 2.289 138 H HA -0.186 4.367 4.556 -0.004 0.000 0.296 138 H C 2.680 177.900 175.328 -0.180 0.000 1.091 138 H CA 1.786 57.696 56.048 -0.230 0.000 1.274 138 H CB -1.335 28.444 29.762 0.028 0.000 1.364 138 H HN 0.372 nan 8.280 nan 0.000 0.490 139 C N 0.795 120.068 119.300 -0.045 0.000 2.413 139 C HA -0.113 4.344 4.460 -0.004 0.000 0.277 139 C C 3.154 177.891 174.990 -0.421 0.000 1.228 139 C CA 1.020 59.879 59.018 -0.266 0.000 1.731 139 C CB -1.199 26.473 27.740 -0.113 0.000 2.042 139 C HN 0.672 nan 8.230 nan 0.000 0.468 140 A N 0.466 123.160 122.820 -0.210 0.000 1.883 140 A HA -0.287 4.030 4.320 -0.004 0.000 0.217 140 A C 2.179 179.794 177.584 0.052 0.000 1.186 140 A CA 2.347 54.365 52.037 -0.031 0.000 0.624 140 A CB -0.679 18.324 19.000 0.004 0.000 0.822 140 A HN 0.704 nan 8.150 nan 0.000 0.444 141 K N -0.480 119.870 120.400 -0.083 0.000 2.057 141 K HA -0.087 4.231 4.320 -0.004 0.000 0.207 141 K C 2.139 178.720 176.600 -0.032 0.000 1.049 141 K CA 1.322 57.556 56.287 -0.088 0.000 0.931 141 K CB -0.349 31.961 32.500 -0.317 0.000 0.714 141 K HN 0.381 nan 8.250 nan 0.000 0.440 142 A N 0.558 123.369 122.820 -0.014 0.000 1.845 142 A HA -0.119 4.198 4.320 -0.004 0.000 0.215 142 A C 2.220 179.643 177.584 -0.268 0.000 1.195 142 A CA 1.936 53.903 52.037 -0.117 0.000 0.616 142 A CB -0.802 17.999 19.000 -0.332 0.000 0.832 142 A HN 0.181 nan 8.150 nan 0.000 0.443 143 V N -0.150 119.456 119.914 -0.513 0.000 2.515 143 V HA -0.089 4.028 4.120 -0.004 0.000 0.250 143 V C 2.705 178.324 176.094 -0.791 0.000 1.058 143 V CA 1.544 63.419 62.300 -0.709 0.000 1.064 143 V CB -2.033 29.169 31.823 -1.035 0.000 0.675 143 V HN 0.543 nan 8.190 nan 0.000 0.461 144 G N -0.029 108.396 108.800 -0.625 0.000 2.513 144 G HA2 -0.312 3.645 3.960 -0.004 0.000 0.219 144 G HA3 -0.312 3.645 3.960 -0.004 0.000 0.219 144 G C 1.409 175.926 174.900 -0.639 0.000 1.160 144 G CA 1.329 45.908 45.100 -0.868 0.000 0.767 144 G HN 0.588 nan 8.290 nan 0.000 0.571 145 H N -0.537 118.338 119.070 -0.325 0.000 2.387 145 H HA -0.119 4.435 4.556 -0.004 0.000 0.299 145 H C 2.303 177.487 175.328 -0.240 0.000 1.099 145 H CA 1.738 57.636 56.048 -0.250 0.000 1.315 145 H CB -0.331 29.350 29.762 -0.134 0.000 1.380 145 H HN 0.576 nan 8.280 nan 0.000 0.513 146 H N 0.201 119.140 119.070 -0.218 0.000 2.333 146 H HA -0.087 4.466 4.556 -0.005 0.000 0.302 146 H C 1.873 177.140 175.328 -0.102 0.000 1.075 146 H CA 1.086 57.025 56.048 -0.180 0.000 1.348 146 H CB -0.346 29.282 29.762 -0.223 0.000 1.393 146 H HN 0.019 nan 8.280 nan 0.000 0.509 147 F N 1.406 121.141 119.950 -0.358 0.000 2.095 147 F HA -0.125 4.399 4.527 -0.005 0.000 0.298 147 F C 2.623 178.105 175.800 -0.530 0.000 1.104 147 F CA 1.622 59.402 58.000 -0.366 0.000 1.232 147 F CB -0.958 37.932 39.000 -0.183 0.000 0.987 147 F HN 0.225 nan 8.300 nan 0.000 0.475 148 K N 0.480 120.453 120.400 -0.713 0.000 2.032 148 K HA -0.218 4.099 4.320 -0.004 0.000 0.209 148 K C 1.930 178.163 176.600 -0.612 0.000 1.048 148 K CA 1.913 57.420 56.287 -1.300 0.000 0.927 148 K CB -0.158 31.601 32.500 -1.235 0.000 0.712 148 K HN 0.276 nan 8.250 nan 0.000 0.441 149 E N -0.202 119.767 120.200 -0.385 0.000 2.110 149 E HA -0.165 4.183 4.350 -0.004 0.000 0.193 149 E C 2.070 178.543 176.600 -0.210 0.000 0.988 149 E CA 1.027 57.285 56.400 -0.237 0.000 0.804 149 E CB 0.060 29.675 29.700 -0.142 0.000 0.745 149 E HN 0.268 nan 8.360 nan 0.000 0.458 150 R N -0.644 119.698 120.500 -0.263 0.000 2.240 150 R HA 0.041 4.378 4.340 -0.004 0.000 0.203 150 R C 1.228 177.454 176.300 -0.125 0.000 1.011 150 R CA 0.572 56.558 56.100 -0.189 0.000 1.007 150 R CB 0.357 30.509 30.300 -0.247 0.000 0.911 150 R HN 0.259 nan 8.270 nan 0.000 0.468 151 G N 1.349 110.064 108.800 -0.141 0.000 2.153 151 G HA2 -0.272 3.685 3.960 -0.004 0.000 0.252 151 G HA3 -0.272 3.685 3.960 -0.004 0.000 0.252 151 G C -0.003 174.908 174.900 0.018 0.000 0.994 151 G CA 0.900 45.977 45.100 -0.038 0.000 0.698 151 G HN 0.368 nan 8.290 nan 0.000 0.521 152 T N -1.576 112.959 114.554 -0.032 0.000 2.821 152 T HA 0.889 5.237 4.350 -0.004 0.000 0.306 152 T C 0.191 174.701 174.700 -0.316 0.000 1.313 152 T CA 0.291 62.331 62.100 -0.100 0.000 1.012 152 T CB 2.278 71.091 68.868 -0.091 0.000 1.298 152 T HN 1.959 nan 8.240 nan 0.000 0.502 153 G N 0.128 108.611 108.800 -0.529 0.000 2.352 153 G HA2 0.466 4.423 3.960 -0.004 0.000 0.302 153 G HA3 0.466 4.423 3.960 -0.004 0.000 0.302 153 G C -1.518 172.859 174.900 -0.871 0.000 1.370 153 G CA -0.074 44.214 45.100 -1.353 0.000 0.918 153 G HN 1.067 nan 8.290 nan 0.000 0.610 154 S N -0.895 114.314 115.700 -0.819 0.000 2.652 154 S HA 0.542 5.009 4.470 -0.004 0.000 0.273 154 S C -1.531 173.205 174.600 0.226 0.000 1.172 154 S CA -0.492 57.623 58.200 -0.141 0.000 1.009 154 S CB 1.103 64.275 63.200 -0.045 0.000 1.094 154 S HN 1.839 nan 8.310 nan 0.000 0.471 155 L N 6.067 127.492 121.223 0.338 0.000 2.307 155 L HA 0.849 5.187 4.340 -0.004 0.000 0.284 155 L C -1.339 175.646 176.870 0.192 0.000 1.023 155 L CA -0.283 54.805 54.840 0.413 0.000 0.810 155 L CB 1.626 43.981 42.059 0.493 0.000 1.231 155 L HN 0.457 nan 8.230 nan 0.000 0.423 156 V N 6.598 126.641 119.914 0.216 0.000 2.407 156 V HA 0.452 4.570 4.120 -0.004 0.000 0.291 156 V C -0.211 175.973 176.094 0.149 0.000 1.018 156 V CA -0.503 61.874 62.300 0.128 0.000 0.842 156 V CB 1.402 33.371 31.823 0.244 0.000 0.996 156 V HN 0.757 nan 8.190 nan 0.000 0.426 157 I N 2.089 122.691 120.570 0.053 0.000 2.377 157 I HA 0.646 4.813 4.170 -0.004 0.000 0.293 157 I C 0.238 176.396 176.117 0.069 0.000 0.987 157 I CA 0.218 61.558 61.300 0.066 0.000 1.185 157 I CB 1.968 39.967 38.000 -0.001 0.000 1.341 157 I HN 0.474 nan 8.210 nan 0.000 0.455 158 T N 6.862 121.485 114.554 0.115 0.000 2.739 158 T HA 0.637 4.984 4.350 -0.004 0.000 0.298 158 T C 0.677 175.394 174.700 0.029 0.000 0.929 158 T CA -0.005 62.165 62.100 0.116 0.000 1.014 158 T CB 0.725 69.705 68.868 0.186 0.000 0.914 158 T HN 0.872 nan 8.240 nan 0.000 0.509 159 A N 3.318 126.133 122.820 -0.007 0.000 3.770 159 A HA 0.909 5.226 4.320 -0.004 0.000 0.186 159 A C 0.686 178.234 177.584 -0.059 0.000 1.796 159 A CA -0.311 51.688 52.037 -0.062 0.000 1.822 159 A CB 0.166 19.125 19.000 -0.068 0.000 1.392 159 A HN 0.804 nan 8.150 nan 0.000 0.461 160 S N -2.894 112.776 115.700 -0.050 0.000 2.622 160 S HA 0.280 4.747 4.470 -0.004 0.000 0.275 160 S C 0.393 175.004 174.600 0.018 0.000 1.112 160 S CA 0.249 58.428 58.200 -0.036 0.000 0.837 160 S CB 0.066 63.234 63.200 -0.052 0.000 1.082 160 S HN 1.241 nan 8.310 nan 0.000 0.456 161 M N 1.831 121.411 119.600 -0.033 0.000 2.460 161 M HA 0.152 4.629 4.480 -0.004 0.000 0.263 161 M C 1.214 177.542 176.300 0.047 0.000 1.071 161 M CA 1.801 57.105 55.300 0.005 0.000 1.096 161 M CB -0.606 31.898 32.600 -0.159 0.000 1.408 161 M HN 0.380 nan 8.290 nan 0.000 0.463 162 S N 1.158 116.844 115.700 -0.024 0.000 2.547 162 S HA 0.036 4.504 4.470 -0.004 0.000 0.235 162 S C 1.806 176.391 174.600 -0.025 0.000 0.980 162 S CA 0.983 59.183 58.200 -0.001 0.000 0.941 162 S CB -0.484 62.776 63.200 0.100 0.000 0.763 162 S HN 0.813 nan 8.310 nan 0.000 0.532 163 G N -0.054 108.722 108.800 -0.039 0.000 2.683 163 G HA2 -0.021 3.936 3.960 -0.004 0.000 0.213 163 G HA3 -0.021 3.936 3.960 -0.004 0.000 0.213 163 G C 1.037 175.825 174.900 -0.186 0.000 1.142 163 G CA 0.049 45.059 45.100 -0.149 0.000 0.793 163 G HN 0.546 nan 8.290 nan 0.000 0.534 164 H N -0.542 118.505 119.070 -0.037 0.000 2.506 164 H HA 0.223 4.779 4.556 -0.001 0.000 0.289 164 H C 0.689 176.025 175.328 0.013 0.000 1.009 164 H CA 0.622 56.663 56.048 -0.012 0.000 1.303 164 H CB 0.842 30.603 29.762 -0.002 0.000 1.453 164 H HN 0.444 nan 8.280 nan 0.000 0.526 165 I N -1.713 118.955 120.570 0.164 0.000 3.343 165 I HA 0.674 4.842 4.170 -0.004 0.000 0.315 165 I C -0.789 175.397 176.117 0.115 0.000 1.153 165 I CA -1.744 59.638 61.300 0.137 0.000 0.952 165 I CB 1.590 39.702 38.000 0.187 0.000 1.287 165 I HN -0.120 nan 8.210 nan 0.000 0.472 166 A N 1.838 124.739 122.820 0.135 0.000 2.273 166 A HA 0.693 5.011 4.320 -0.004 0.000 0.315 166 A C -0.663 177.036 177.584 0.193 0.000 1.256 166 A CA -0.549 51.572 52.037 0.140 0.000 0.851 166 A CB -0.588 18.492 19.000 0.134 0.000 1.172 166 A HN 0.758 nan 8.150 nan 0.000 0.508 167 N N 1.304 120.099 118.700 0.158 0.000 2.356 167 N HA 0.079 4.817 4.740 -0.004 0.000 0.252 167 N C 0.500 176.208 175.510 0.331 0.000 1.241 167 N CA 0.333 53.503 53.050 0.200 0.000 0.861 167 N CB 0.230 38.762 38.487 0.076 0.000 1.075 167 N HN 0.726 nan 8.380 nan 0.000 0.461 168 F N 4.057 124.161 119.950 0.257 0.000 2.059 168 F HA 0.108 4.632 4.527 -0.006 0.000 0.289 168 F C -0.765 175.175 175.800 0.234 0.000 1.128 168 F CA 0.194 58.334 58.000 0.232 0.000 1.181 168 F CB -0.702 38.443 39.000 0.241 0.000 1.012 168 F HN 0.415 nan 8.300 nan 0.000 0.473 169 P HA -0.205 nan 4.420 nan 0.000 0.205 169 P C -0.580 176.682 177.300 -0.063 0.000 1.164 169 P CA 1.413 64.260 63.100 -0.422 0.000 0.938 169 P CB -0.354 31.275 31.700 -0.117 0.000 0.777 170 Q N 0.537 120.415 119.800 0.130 0.000 2.392 170 Q HA 0.199 4.536 4.340 -0.004 0.000 0.262 170 Q C -0.001 176.074 176.000 0.125 0.000 1.003 170 Q CA 0.415 56.295 55.803 0.128 0.000 0.888 170 Q CB -0.224 28.622 28.738 0.179 0.000 1.260 170 Q HN 0.188 nan 8.270 nan 0.000 0.435 171 E N 2.063 122.327 120.200 0.107 0.000 2.109 171 E HA 0.138 4.486 4.350 -0.004 0.000 0.278 171 E C -0.741 175.927 176.600 0.113 0.000 0.954 171 E CA -0.421 56.050 56.400 0.119 0.000 0.779 171 E CB 1.116 30.881 29.700 0.110 0.000 1.093 171 E HN 0.658 nan 8.360 nan 0.000 0.401 172 Q N 1.009 120.883 119.800 0.124 0.000 2.903 172 Q HA 0.271 4.608 4.340 -0.004 0.000 0.342 172 Q C 0.472 176.568 176.000 0.159 0.000 0.808 172 Q CA -0.244 55.634 55.803 0.125 0.000 1.004 172 Q CB 0.422 29.206 28.738 0.078 0.000 1.470 172 Q HN 0.131 nan 8.270 nan 0.000 0.387 173 T N 0.351 115.012 114.554 0.178 0.000 2.720 173 T HA -0.244 4.103 4.350 -0.004 0.000 0.268 173 T C 2.090 176.885 174.700 0.158 0.000 1.037 173 T CA 2.305 64.526 62.100 0.203 0.000 1.144 173 T CB -0.093 68.937 68.868 0.270 0.000 0.864 173 T HN 0.668 nan 8.240 nan 0.000 0.444 174 S N 0.831 116.593 115.700 0.104 0.000 2.370 174 S HA -0.221 4.246 4.470 -0.004 0.000 0.226 174 S C 1.911 176.341 174.600 -0.283 0.000 1.033 174 S CA 1.333 59.290 58.200 -0.405 0.000 1.011 174 S CB -1.001 61.976 63.200 -0.372 0.000 0.852 174 S HN 0.598 nan 8.310 nan 0.000 0.457 175 Y N 3.738 123.928 120.300 -0.184 0.000 2.163 175 Y HA -0.103 4.444 4.550 -0.006 0.000 0.288 175 Y C 2.243 178.066 175.900 -0.128 0.000 1.136 175 Y CA 1.933 59.941 58.100 -0.152 0.000 1.147 175 Y CB -0.688 37.717 38.460 -0.092 0.000 0.987 175 Y HN 0.229 nan 8.280 nan 0.000 0.509 176 N N 0.015 118.727 118.700 0.021 0.000 2.043 176 N HA -0.207 4.531 4.740 -0.004 0.000 0.193 176 N C 2.039 177.475 175.510 -0.122 0.000 1.037 176 N CA 1.914 54.936 53.050 -0.046 0.000 0.851 176 N CB -1.014 37.507 38.487 0.056 0.000 1.027 176 N HN 0.309 nan 8.380 nan 0.000 0.422 177 V N 1.775 121.641 119.914 -0.080 0.000 2.287 177 V HA -0.237 3.880 4.120 -0.004 0.000 0.248 177 V C 2.480 178.474 176.094 -0.166 0.000 1.053 177 V CA 1.923 64.181 62.300 -0.070 0.000 1.027 177 V CB -1.042 30.812 31.823 0.053 0.000 0.646 177 V HN 0.354 nan 8.190 nan 0.000 0.447 178 A N -0.597 122.059 122.820 -0.273 0.000 1.877 178 A HA -0.211 4.106 4.320 -0.004 0.000 0.216 178 A C 2.271 179.680 177.584 -0.292 0.000 1.186 178 A CA 1.718 53.577 52.037 -0.296 0.000 0.620 178 A CB -0.442 18.343 19.000 -0.358 0.000 0.822 178 A HN 0.397 nan 8.150 nan 0.000 0.443 179 K N -0.082 120.086 120.400 -0.386 0.000 2.147 179 K HA -0.010 4.307 4.320 -0.004 0.000 0.205 179 K C 2.214 178.670 176.600 -0.240 0.000 1.049 179 K CA 1.255 57.325 56.287 -0.360 0.000 0.936 179 K CB -0.800 31.412 32.500 -0.480 0.000 0.722 179 K HN 0.467 nan 8.250 nan 0.000 0.446 180 A N 0.880 123.574 122.820 -0.210 0.000 1.902 180 A HA -0.076 4.241 4.320 -0.004 0.000 0.217 180 A C 2.471 179.968 177.584 -0.145 0.000 1.181 180 A CA 2.046 53.974 52.037 -0.183 0.000 0.623 180 A CB -1.046 17.869 19.000 -0.143 0.000 0.818 180 A HN 0.368 nan 8.150 nan 0.000 0.443 181 G N -1.072 107.650 108.800 -0.129 0.000 2.422 181 G HA2 -0.248 3.709 3.960 -0.004 0.000 0.218 181 G HA3 -0.248 3.709 3.960 -0.004 0.000 0.218 181 G C 1.562 176.406 174.900 -0.093 0.000 1.146 181 G CA 1.258 46.302 45.100 -0.094 0.000 0.769 181 G HN 0.514 nan 8.290 nan 0.000 0.547 182 C N 0.313 119.538 119.300 -0.125 0.000 2.429 182 C HA 0.031 4.488 4.460 -0.004 0.000 0.277 182 C C 2.842 177.765 174.990 -0.111 0.000 1.262 182 C CA 0.461 59.409 59.018 -0.117 0.000 1.733 182 C CB -0.929 26.734 27.740 -0.129 0.000 2.010 182 C HN 0.490 nan 8.230 nan 0.000 0.483 183 I N -0.488 120.011 120.570 -0.118 0.000 2.127 183 I HA -0.287 3.881 4.170 -0.004 0.000 0.241 183 I C 2.636 178.714 176.117 -0.065 0.000 1.075 183 I CA 1.854 63.088 61.300 -0.110 0.000 1.334 183 I CB -0.803 37.089 38.000 -0.180 0.000 1.040 183 I HN 0.533 nan 8.210 nan 0.000 0.405 184 H N 0.369 119.344 119.070 -0.159 0.000 2.495 184 H HA -0.118 4.435 4.556 -0.005 0.000 0.287 184 H C 2.279 177.515 175.328 -0.153 0.000 1.033 184 H CA 0.944 56.905 56.048 -0.144 0.000 1.307 184 H CB 0.232 29.917 29.762 -0.129 0.000 1.401 184 H HN 0.316 nan 8.280 nan 0.000 0.555 185 M N 0.033 119.545 119.600 -0.147 0.000 2.159 185 M HA -0.131 4.346 4.480 -0.004 0.000 0.263 185 M C 2.441 178.572 176.300 -0.282 0.000 1.063 185 M CA 1.496 56.670 55.300 -0.210 0.000 1.110 185 M CB -0.060 32.452 32.600 -0.146 0.000 1.374 185 M HN 0.302 nan 8.290 nan 0.000 0.411 186 A N 0.832 123.509 122.820 -0.239 0.000 1.902 186 A HA -0.166 4.152 4.320 -0.004 0.000 0.217 186 A C 2.089 179.498 177.584 -0.291 0.000 1.181 186 A CA 1.596 53.478 52.037 -0.259 0.000 0.623 186 A CB -0.591 18.286 19.000 -0.205 0.000 0.818 186 A HN 0.569 nan 8.150 nan 0.000 0.443 187 R N -0.832 119.495 120.500 -0.288 0.000 2.070 187 R HA -0.091 4.246 4.340 -0.004 0.000 0.233 187 R C 2.644 178.727 176.300 -0.362 0.000 1.137 187 R CA 1.476 57.399 56.100 -0.295 0.000 0.945 187 R CB -0.742 29.385 30.300 -0.290 0.000 0.845 187 R HN 0.507 nan 8.270 nan 0.000 0.430 188 S N 1.063 116.474 115.700 -0.481 0.000 2.365 188 S HA -0.104 4.364 4.470 -0.004 0.000 0.225 188 S C 2.013 176.385 174.600 -0.380 0.000 1.039 188 S CA 1.204 59.157 58.200 -0.413 0.000 1.033 188 S CB -0.204 62.748 63.200 -0.414 0.000 0.887 188 S HN 0.206 nan 8.310 nan 0.000 0.447 189 L N 0.926 121.860 121.223 -0.482 0.000 2.141 189 L HA -0.064 4.274 4.340 -0.004 0.000 0.209 189 L C 2.862 179.363 176.870 -0.616 0.000 1.094 189 L CA 0.997 55.385 54.840 -0.752 0.000 0.763 189 L CB -0.793 40.622 42.059 -1.074 0.000 0.908 189 L HN 0.382 nan 8.230 nan 0.000 0.437 190 A N 0.856 123.430 122.820 -0.409 0.000 1.892 190 A HA -0.313 4.004 4.320 -0.004 0.000 0.218 190 A C 2.069 179.522 177.584 -0.219 0.000 1.188 190 A CA 2.544 54.419 52.037 -0.269 0.000 0.631 190 A CB -0.793 18.075 19.000 -0.220 0.000 0.822 190 A HN 0.511 nan 8.150 nan 0.000 0.447 191 N N -0.523 118.047 118.700 -0.217 0.000 2.135 191 N HA -0.167 4.570 4.740 -0.004 0.000 0.186 191 N C 1.807 177.243 175.510 -0.122 0.000 1.027 191 N CA 1.779 54.736 53.050 -0.155 0.000 0.849 191 N CB -0.336 38.066 38.487 -0.142 0.000 1.002 191 N HN 0.612 nan 8.380 nan 0.000 0.425 192 E N -1.239 118.873 120.200 -0.147 0.000 2.077 192 E HA -0.164 4.183 4.350 -0.004 0.000 0.193 192 E C 0.442 177.110 176.600 0.114 0.000 0.989 192 E CA 1.043 57.429 56.400 -0.023 0.000 0.800 192 E CB -0.101 29.568 29.700 -0.052 0.000 0.746 192 E HN 0.510 nan 8.360 nan 0.000 0.452 193 W N 1.575 122.670 121.300 -0.341 0.000 3.353 193 W HA 0.155 4.812 4.660 -0.005 0.000 0.304 193 W C 1.654 177.706 176.519 -0.778 0.000 1.273 193 W CA -0.182 56.669 57.345 -0.823 0.000 1.773 193 W CB -0.438 28.565 29.460 -0.762 0.000 1.095 193 W HN 0.202 nan 8.180 nan 0.000 0.676 194 R N -0.010 120.369 120.500 -0.201 0.000 2.244 194 R HA -0.218 4.120 4.340 -0.004 0.000 0.252 194 R C 0.807 177.023 176.300 -0.139 0.000 1.177 194 R CA 2.083 58.090 56.100 -0.155 0.000 1.004 194 R CB -0.548 29.695 30.300 -0.095 0.000 0.873 194 R HN -0.033 nan 8.270 nan 0.000 0.469 195 D N -0.363 119.943 120.400 -0.156 0.000 2.327 195 D HA 0.028 4.666 4.640 -0.004 0.000 0.205 195 D C 1.030 177.380 176.300 0.084 0.000 0.989 195 D CA 0.812 54.817 54.000 0.009 0.000 0.873 195 D CB 0.252 41.141 40.800 0.148 0.000 0.955 195 D HN 0.548 nan 8.370 nan 0.000 0.515 196 F N -1.809 118.142 119.950 0.002 0.000 2.856 196 F HA 0.632 5.157 4.527 -0.004 0.000 0.338 196 F C 0.204 175.953 175.800 -0.084 0.000 1.005 196 F CA -0.682 57.287 58.000 -0.051 0.000 1.155 196 F CB 0.362 39.309 39.000 -0.088 0.000 1.010 196 F HN -0.123 nan 8.300 nan 0.000 0.587 197 A N 1.144 123.819 122.820 -0.243 0.000 2.566 197 A HA 0.833 5.151 4.320 -0.004 0.000 0.292 197 A C -0.955 176.594 177.584 -0.059 0.000 1.112 197 A CA -1.054 50.912 52.037 -0.118 0.000 0.707 197 A CB 1.450 20.451 19.000 0.002 0.000 1.302 197 A HN 0.210 nan 8.150 nan 0.000 0.409 198 R N 0.086 120.560 120.500 -0.044 0.000 2.532 198 R HA 0.689 5.026 4.340 -0.004 0.000 0.295 198 R C -1.375 174.933 176.300 0.014 0.000 0.968 198 R CA -0.680 55.402 56.100 -0.030 0.000 0.916 198 R CB 1.946 32.223 30.300 -0.038 0.000 1.124 198 R HN 0.400 nan 8.270 nan 0.000 0.463 199 V N 2.805 122.682 119.914 -0.062 0.000 2.638 199 V HA 0.467 4.584 4.120 -0.004 0.000 0.306 199 V C -0.511 175.457 176.094 -0.210 0.000 1.052 199 V CA -0.901 61.331 62.300 -0.114 0.000 0.885 199 V CB 1.981 33.665 31.823 -0.231 0.000 0.999 199 V HN 0.809 nan 8.190 nan 0.000 0.424 200 N N 1.516 120.036 118.700 -0.302 0.000 2.708 200 N HA 0.612 5.349 4.740 -0.004 0.000 0.257 200 N C -1.172 174.037 175.510 -0.502 0.000 1.373 200 N CA -0.519 52.209 53.050 -0.535 0.000 0.843 200 N CB 2.548 40.362 38.487 -1.122 0.000 1.503 200 N HN 0.789 nan 8.380 nan 0.000 0.504 201 S N -0.289 115.142 115.700 -0.449 0.000 2.568 201 S HA 0.761 5.229 4.470 -0.004 0.000 0.293 201 S C -0.748 173.761 174.600 -0.151 0.000 1.089 201 S CA -0.703 57.354 58.200 -0.238 0.000 0.945 201 S CB 1.430 64.551 63.200 -0.133 0.000 1.077 201 S HN 0.438 nan 8.310 nan 0.000 0.485 202 I N 1.788 122.329 120.570 -0.048 0.000 2.465 202 I HA 0.375 4.543 4.170 -0.004 0.000 0.291 202 I C -0.565 175.551 176.117 -0.002 0.000 1.014 202 I CA -0.556 60.743 61.300 -0.002 0.000 1.093 202 I CB 2.377 40.330 38.000 -0.079 0.000 1.267 202 I HN 0.671 nan 8.210 nan 0.000 0.431 203 S N 7.287 122.996 115.700 0.014 0.000 2.505 203 S HA 0.408 4.876 4.470 -0.004 0.000 0.280 203 S C -2.491 172.088 174.600 -0.035 0.000 1.197 203 S CA -1.242 56.971 58.200 0.021 0.000 1.138 203 S CB 0.686 63.960 63.200 0.123 0.000 1.010 203 S HN 0.304 nan 8.310 nan 0.000 0.480 204 P HA 0.375 nan 4.420 nan 0.000 0.274 204 P C 0.558 177.779 177.300 -0.130 0.000 1.237 204 P CA -0.131 62.928 63.100 -0.068 0.000 0.793 204 P CB 0.750 32.429 31.700 -0.036 0.000 0.977 205 G N -0.063 108.642 108.800 -0.159 0.000 2.940 205 G HA2 0.260 4.217 3.960 -0.004 0.000 0.164 205 G HA3 0.260 4.217 3.960 -0.004 0.000 0.164 205 G C -1.007 173.693 174.900 -0.334 0.000 1.326 205 G CA -0.359 44.547 45.100 -0.324 0.000 1.020 205 G HN 0.318 nan 8.290 nan 0.000 0.586 206 Y N 1.029 121.212 120.300 -0.195 0.000 2.730 206 Y HA 0.237 4.782 4.550 -0.008 0.000 0.357 206 Y C 0.260 176.140 175.900 -0.034 0.000 1.167 206 Y CA -0.189 57.819 58.100 -0.155 0.000 1.579 206 Y CB -0.039 38.328 38.460 -0.156 0.000 1.262 206 Y HN -0.094 nan 8.280 nan 0.000 0.510 207 I N 3.550 124.180 120.570 0.100 0.000 2.359 207 I HA 0.084 4.251 4.170 -0.004 0.000 0.284 207 I C -0.023 176.157 176.117 0.105 0.000 1.018 207 I CA -1.132 60.222 61.300 0.090 0.000 1.173 207 I CB 0.936 38.968 38.000 0.053 0.000 1.326 207 I HN 0.439 nan 8.210 nan 0.000 0.462 208 D N 4.894 125.367 120.400 0.121 0.000 2.346 208 D HA 0.047 4.684 4.640 -0.004 0.000 0.260 208 D C 1.225 177.575 176.300 0.084 0.000 1.252 208 D CA 0.165 54.234 54.000 0.115 0.000 0.895 208 D CB 0.930 41.807 40.800 0.128 0.000 1.097 208 D HN 0.653 nan 8.370 nan 0.000 0.489 209 T N 0.448 115.044 114.554 0.070 0.000 3.069 209 T HA 0.414 4.761 4.350 -0.004 0.000 0.252 209 T C 1.273 176.000 174.700 0.045 0.000 1.053 209 T CA 0.319 62.451 62.100 0.054 0.000 0.964 209 T CB 0.573 69.467 68.868 0.043 0.000 1.005 209 T HN 0.494 nan 8.240 nan 0.000 0.532 210 G N 1.463 110.295 108.800 0.053 0.000 3.345 210 G HA2 -0.087 3.870 3.960 -0.004 0.000 0.199 210 G HA3 -0.087 3.870 3.960 -0.004 0.000 0.199 210 G C 0.416 175.351 174.900 0.058 0.000 1.057 210 G CA -0.301 44.830 45.100 0.050 0.000 0.865 210 G HN 0.424 nan 8.290 nan 0.000 0.449 211 L N 3.440 124.680 121.223 0.028 0.000 2.933 211 L HA 0.210 4.547 4.340 -0.004 0.000 0.258 211 L C 1.811 178.755 176.870 0.122 0.000 1.253 211 L CA 0.685 55.537 54.840 0.020 0.000 1.096 211 L CB -0.030 41.951 42.059 -0.131 0.000 1.432 211 L HN 0.411 nan 8.230 nan 0.000 0.418 212 S N -3.322 112.457 115.700 0.132 0.000 2.840 212 S HA 0.065 4.532 4.470 -0.004 0.000 0.235 212 S C 0.599 175.279 174.600 0.133 0.000 0.968 212 S CA -0.280 58.003 58.200 0.138 0.000 1.026 212 S CB -0.027 63.249 63.200 0.126 0.000 0.788 212 S HN 0.380 nan 8.310 nan 0.000 0.487 213 D N 0.191 120.708 120.400 0.196 0.000 2.457 213 D HA 0.242 4.880 4.640 -0.004 0.000 0.254 213 D C 0.591 176.983 176.300 0.154 0.000 1.097 213 D CA 0.055 54.146 54.000 0.153 0.000 0.870 213 D CB -0.276 40.616 40.800 0.152 0.000 1.253 213 D HN 0.390 nan 8.370 nan 0.000 0.500 214 F N 1.336 121.290 119.950 0.007 0.000 2.771 214 F HA 0.042 4.566 4.527 -0.005 0.000 0.299 214 F C 0.807 176.599 175.800 -0.014 0.000 1.177 214 F CA 0.291 58.292 58.000 0.002 0.000 1.450 214 F CB 0.070 39.080 39.000 0.017 0.000 1.114 214 F HN -0.285 nan 8.300 nan 0.000 0.587 215 V N 1.031 121.024 119.914 0.131 0.000 2.398 215 V HA 0.302 4.419 4.120 -0.004 0.000 0.286 215 V C -2.066 173.969 176.094 -0.098 0.000 1.026 215 V CA -2.443 59.858 62.300 0.002 0.000 0.868 215 V CB 1.298 33.115 31.823 -0.010 0.000 0.982 215 V HN -0.173 nan 8.190 nan 0.000 0.443 216 P HA 0.030 nan 4.420 nan 0.000 0.264 216 P C 0.823 177.996 177.300 -0.211 0.000 1.183 216 P CA -0.013 62.987 63.100 -0.166 0.000 0.763 216 P CB 0.608 32.200 31.700 -0.179 0.000 0.807 217 K N 3.033 123.341 120.400 -0.152 0.000 2.044 217 K HA -0.224 4.094 4.320 -0.004 0.000 0.210 217 K C 1.556 178.040 176.600 -0.193 0.000 1.049 217 K CA 1.872 58.073 56.287 -0.143 0.000 0.927 217 K CB -0.361 32.087 32.500 -0.087 0.000 0.713 217 K HN 0.357 nan 8.250 nan 0.000 0.443 218 E N -0.216 119.874 120.200 -0.183 0.000 2.204 218 E HA -0.085 4.262 4.350 -0.004 0.000 0.195 218 E C 1.640 178.057 176.600 -0.305 0.000 0.990 218 E CA 1.313 57.598 56.400 -0.191 0.000 0.821 218 E CB -0.136 29.474 29.700 -0.149 0.000 0.750 218 E HN 0.288 nan 8.360 nan 0.000 0.477 219 T N 0.112 114.413 114.554 -0.422 0.000 2.942 219 T HA -0.073 4.274 4.350 -0.004 0.000 0.265 219 T C 1.583 175.686 174.700 -0.996 0.000 1.062 219 T CA 0.923 62.590 62.100 -0.722 0.000 1.139 219 T CB -0.053 68.346 68.868 -0.783 0.000 0.883 219 T HN 0.248 nan 8.240 nan 0.000 0.468 220 Q N 0.863 120.232 119.800 -0.720 0.000 2.079 220 Q HA -0.093 4.244 4.340 -0.004 0.000 0.200 220 Q C 2.558 178.140 176.000 -0.696 0.000 0.974 220 Q CA 1.125 56.496 55.803 -0.720 0.000 0.840 220 Q CB -0.161 28.308 28.738 -0.448 0.000 0.898 220 Q HN 0.598 nan 8.270 nan 0.000 0.430 221 Q N 0.295 119.876 119.800 -0.365 0.000 2.084 221 Q HA -0.179 4.158 4.340 -0.004 0.000 0.202 221 Q C 2.200 178.144 176.000 -0.092 0.000 0.978 221 Q CA 0.956 56.678 55.803 -0.135 0.000 0.844 221 Q CB -0.208 28.490 28.738 -0.067 0.000 0.898 221 Q HN 0.240 nan 8.270 nan 0.000 0.426 222 L N 0.279 121.393 121.223 -0.182 0.000 1.989 222 L HA -0.194 4.143 4.340 -0.004 0.000 0.211 222 L C 1.937 178.863 176.870 0.093 0.000 1.071 222 L CA 1.845 56.642 54.840 -0.071 0.000 0.749 222 L CB -0.791 41.164 42.059 -0.175 0.000 0.890 222 L HN 0.324 nan 8.230 nan 0.000 0.431 223 W N 0.096 121.324 121.300 -0.120 0.000 2.333 223 W HA -0.202 4.454 4.660 -0.007 0.000 0.316 223 W C 2.863 179.441 176.519 0.098 0.000 1.215 223 W CA 1.728 59.026 57.345 -0.078 0.000 1.278 223 W CB -1.656 27.503 29.460 -0.502 0.000 1.154 223 W HN 0.468 nan 8.180 nan 0.000 0.486 224 H N -0.187 119.029 119.070 0.243 0.000 2.460 224 H HA -0.156 4.400 4.556 0.001 0.000 0.297 224 H C 2.335 177.757 175.328 0.157 0.000 1.103 224 H CA 1.578 57.732 56.048 0.176 0.000 1.292 224 H CB -0.128 29.697 29.762 0.104 0.000 1.376 224 H HN 0.045 nan 8.280 nan 0.000 0.531 225 S N 0.042 115.900 115.700 0.263 0.000 2.496 225 S HA -0.040 4.427 4.470 -0.004 0.000 0.224 225 S C 1.761 176.461 174.600 0.166 0.000 0.996 225 S CA 0.442 58.748 58.200 0.176 0.000 0.927 225 S CB 0.031 63.310 63.200 0.132 0.000 0.774 225 S HN 0.336 nan 8.310 nan 0.000 0.524 226 M N 0.769 120.511 119.600 0.237 0.000 2.428 226 M HA 0.416 4.893 4.480 -0.004 0.000 0.239 226 M C -0.361 176.002 176.300 0.105 0.000 1.121 226 M CA 0.302 55.690 55.300 0.147 0.000 1.019 226 M CB 0.149 32.901 32.600 0.255 0.000 1.485 226 M HN 0.219 nan 8.290 nan 0.000 0.484 227 I N 0.892 121.620 120.570 0.264 0.000 2.321 227 I HA 0.177 4.345 4.170 -0.004 0.000 0.291 227 I C -1.708 174.495 176.117 0.144 0.000 0.998 227 I CA -2.011 59.454 61.300 0.276 0.000 1.227 227 I CB 1.330 39.549 38.000 0.364 0.000 1.368 227 I HN -0.172 nan 8.210 nan 0.000 0.466 228 P HA -0.169 nan 4.420 nan 0.000 0.216 228 P C 1.550 178.882 177.300 0.053 0.000 1.154 228 P CA 1.670 64.800 63.100 0.051 0.000 0.865 228 P CB 0.142 31.861 31.700 0.032 0.000 0.789 229 M N -2.748 116.890 119.600 0.063 0.000 2.619 229 M HA 0.116 4.593 4.480 -0.004 0.000 0.251 229 M C 1.217 177.535 176.300 0.031 0.000 1.106 229 M CA 1.102 56.427 55.300 0.041 0.000 1.086 229 M CB -0.743 31.880 32.600 0.039 0.000 1.465 229 M HN 0.049 nan 8.290 nan 0.000 0.506 230 G N 3.017 111.853 108.800 0.060 0.000 2.203 230 G HA2 -0.295 3.662 3.960 -0.004 0.000 0.263 230 G HA3 -0.295 3.662 3.960 -0.004 0.000 0.263 230 G C 0.076 174.913 174.900 -0.105 0.000 1.012 230 G CA 0.973 46.097 45.100 0.040 0.000 0.749 230 G HN 0.636 nan 8.290 nan 0.000 0.512 231 R N -1.636 118.801 120.500 -0.105 0.000 2.734 231 R HA 0.647 4.985 4.340 -0.004 0.000 0.271 231 R C -1.484 174.785 176.300 -0.052 0.000 1.021 231 R CA -1.116 54.823 56.100 -0.269 0.000 0.893 231 R CB 0.910 31.122 30.300 -0.146 0.000 1.244 231 R HN -0.038 nan 8.270 nan 0.000 0.464 232 D N 0.305 120.697 120.400 -0.012 0.000 2.313 232 D HA 0.284 4.921 4.640 -0.004 0.000 0.247 232 D C 0.175 176.533 176.300 0.096 0.000 1.094 232 D CA 0.095 54.191 54.000 0.160 0.000 0.925 232 D CB 1.562 42.502 40.800 0.234 0.000 1.188 232 D HN 0.658 nan 8.370 nan 0.000 0.430 233 G N 0.175 109.037 108.800 0.103 0.000 2.562 233 G HA2 0.533 4.490 3.960 -0.004 0.000 0.275 233 G HA3 0.533 4.490 3.960 -0.004 0.000 0.275 233 G C -0.467 174.473 174.900 0.066 0.000 1.196 233 G CA -0.521 44.618 45.100 0.066 0.000 0.908 233 G HN 0.355 nan 8.290 nan 0.000 0.524 234 L N 0.574 121.828 121.223 0.052 0.000 2.329 234 L HA 0.376 4.714 4.340 -0.004 0.000 0.279 234 L C 1.634 178.539 176.870 0.058 0.000 1.014 234 L CA -0.932 53.942 54.840 0.056 0.000 0.814 234 L CB 2.057 44.145 42.059 0.048 0.000 1.257 234 L HN 0.688 nan 8.230 nan 0.000 0.424 235 A N 3.096 125.957 122.820 0.068 0.000 1.997 235 A HA -0.235 4.082 4.320 -0.004 0.000 0.221 235 A C 1.955 179.592 177.584 0.090 0.000 1.172 235 A CA 2.192 54.279 52.037 0.084 0.000 0.645 235 A CB -0.551 18.501 19.000 0.086 0.000 0.813 235 A HN 0.893 nan 8.150 nan 0.000 0.454 236 K N -0.104 120.340 120.400 0.073 0.000 2.574 236 K HA -0.048 4.270 4.320 -0.004 0.000 0.193 236 K C 0.706 177.342 176.600 0.060 0.000 1.035 236 K CA 1.345 57.675 56.287 0.072 0.000 0.982 236 K CB -0.134 32.402 32.500 0.061 0.000 0.795 236 K HN 0.599 nan 8.250 nan 0.000 0.491 237 E N 0.398 120.626 120.200 0.048 0.000 2.465 237 E HA 0.034 4.381 4.350 -0.004 0.000 0.191 237 E C 0.477 177.082 176.600 0.008 0.000 1.053 237 E CA -0.063 56.352 56.400 0.025 0.000 0.869 237 E CB 0.255 29.965 29.700 0.017 0.000 0.977 237 E HN 0.179 nan 8.360 nan 0.000 0.483 238 L N 0.467 121.708 121.223 0.031 0.000 2.701 238 L HA 0.052 4.390 4.340 -0.004 0.000 0.238 238 L C 1.994 178.894 176.870 0.049 0.000 1.106 238 L CA 0.663 55.486 54.840 -0.028 0.000 0.898 238 L CB 0.220 42.253 42.059 -0.043 0.000 1.188 238 L HN -0.010 nan 8.230 nan 0.000 0.508 239 K N -0.715 119.775 120.400 0.149 0.000 2.211 239 K HA -0.014 4.303 4.320 -0.004 0.000 0.203 239 K C 1.924 178.607 176.600 0.138 0.000 1.050 239 K CA 1.376 57.790 56.287 0.212 0.000 0.945 239 K CB -0.625 31.957 32.500 0.137 0.000 0.732 239 K HN 0.153 nan 8.250 nan 0.000 0.451 240 G N 1.413 110.249 108.800 0.060 0.000 2.421 240 G HA2 -0.253 3.704 3.960 -0.004 0.000 0.216 240 G HA3 -0.253 3.704 3.960 -0.004 0.000 0.216 240 G C 1.726 176.642 174.900 0.027 0.000 1.171 240 G CA 0.927 46.044 45.100 0.029 0.000 0.775 240 G HN 0.455 nan 8.290 nan 0.000 0.543 241 A N -0.087 122.715 122.820 -0.029 0.000 1.898 241 A HA 0.071 4.389 4.320 -0.004 0.000 0.216 241 A C 2.196 179.848 177.584 0.113 0.000 1.181 241 A CA 1.326 53.328 52.037 -0.058 0.000 0.620 241 A CB -0.653 18.276 19.000 -0.118 0.000 0.819 241 A HN 0.467 nan 8.150 nan 0.000 0.442 242 Y N -0.451 119.940 120.300 0.152 0.000 2.165 242 Y HA -0.207 4.342 4.550 -0.001 0.000 0.286 242 Y C 2.559 178.538 175.900 0.132 0.000 1.155 242 Y CA 1.243 59.444 58.100 0.169 0.000 1.164 242 Y CB -0.114 38.403 38.460 0.096 0.000 0.978 242 Y HN 0.142 nan 8.280 nan 0.000 0.513 243 V N -1.059 119.001 119.914 0.244 0.000 2.548 243 V HA -0.279 3.838 4.120 -0.004 0.000 0.249 243 V C 1.838 177.990 176.094 0.096 0.000 1.055 243 V CA 1.548 63.928 62.300 0.134 0.000 1.065 243 V CB -0.814 31.061 31.823 0.086 0.000 0.681 243 V HN 0.455 nan 8.190 nan 0.000 0.462 244 Y N 0.627 120.900 120.300 -0.045 0.000 2.114 244 Y HA -0.250 4.302 4.550 0.003 0.000 0.284 244 Y C 2.147 177.967 175.900 -0.133 0.000 1.143 244 Y CA 1.778 59.779 58.100 -0.164 0.000 1.135 244 Y CB -0.489 37.751 38.460 -0.368 0.000 0.980 244 Y HN 0.239 nan 8.280 nan 0.000 0.499 245 F N 0.037 119.963 119.950 -0.039 0.000 2.186 245 F HA -0.024 4.501 4.527 -0.002 0.000 0.299 245 F C 2.586 178.336 175.800 -0.084 0.000 1.090 245 F CA 1.120 59.049 58.000 -0.118 0.000 1.307 245 F CB -1.202 37.844 39.000 0.077 0.000 1.019 245 F HN 0.175 nan 8.300 nan 0.000 0.489 246 A N -0.608 122.310 122.820 0.164 0.000 2.014 246 A HA 0.006 4.323 4.320 -0.004 0.000 0.218 246 A C 1.611 179.212 177.584 0.027 0.000 1.163 246 A CA 0.928 53.028 52.037 0.104 0.000 0.652 246 A CB -0.863 18.204 19.000 0.111 0.000 0.808 246 A HN 0.339 nan 8.150 nan 0.000 0.449 247 S N -0.849 114.840 115.700 -0.018 0.000 2.694 247 S HA 0.353 4.821 4.470 -0.004 0.000 0.278 247 S C -0.038 174.527 174.600 -0.060 0.000 1.152 247 S CA -0.163 58.019 58.200 -0.031 0.000 1.010 247 S CB 0.582 63.766 63.200 -0.027 0.000 1.104 247 S HN 0.106 nan 8.310 nan 0.000 0.547 248 D N 0.222 120.611 120.400 -0.019 0.000 2.352 248 D HA 0.400 5.038 4.640 -0.004 0.000 0.236 248 D C 1.036 177.325 176.300 -0.019 0.000 1.148 248 D CA 0.311 54.311 54.000 0.000 0.000 0.844 248 D CB -0.204 40.647 40.800 0.084 0.000 0.933 248 D HN 0.618 nan 8.370 nan 0.000 0.507 249 A N -0.094 122.673 122.820 -0.089 0.000 2.345 249 A HA 0.191 4.509 4.320 -0.004 0.000 0.225 249 A C 1.100 178.561 177.584 -0.205 0.000 1.243 249 A CA 0.013 52.007 52.037 -0.073 0.000 0.875 249 A CB 0.129 19.122 19.000 -0.012 0.000 0.929 249 A HN 0.106 nan 8.150 nan 0.000 0.502 250 S N -2.005 113.519 115.700 -0.292 0.000 3.041 250 S HA 0.017 4.485 4.470 -0.004 0.000 0.250 250 S C 0.882 175.442 174.600 -0.065 0.000 0.898 250 S CA 0.501 58.512 58.200 -0.315 0.000 1.100 250 S CB -1.124 61.558 63.200 -0.863 0.000 1.149 250 S HN 0.517 nan 8.310 nan 0.000 0.540 251 T N -1.945 112.607 114.554 -0.004 0.000 3.118 251 T HA -0.079 4.268 4.350 -0.004 0.000 0.269 251 T C 0.766 175.556 174.700 0.150 0.000 1.166 251 T CA 0.952 63.081 62.100 0.048 0.000 1.073 251 T CB -0.617 68.274 68.868 0.039 0.000 0.884 251 T HN 0.525 nan 8.240 nan 0.000 0.550 252 Y N 2.038 122.337 120.300 -0.001 0.000 2.527 252 Y HA 0.303 4.849 4.550 -0.006 0.000 0.247 252 Y C 0.755 176.680 175.900 0.042 0.000 1.138 252 Y CA -0.894 57.216 58.100 0.016 0.000 1.228 252 Y CB 0.478 38.951 38.460 0.022 0.000 1.252 252 Y HN 0.339 nan 8.280 nan 0.000 0.531 253 T N -1.211 113.398 114.554 0.092 0.000 2.799 253 T HA 0.579 4.927 4.350 -0.004 0.000 0.286 253 T C -0.192 174.531 174.700 0.040 0.000 0.973 253 T CA -0.374 61.787 62.100 0.102 0.000 1.035 253 T CB 1.704 70.745 68.868 0.289 0.000 0.932 253 T HN 0.105 nan 8.240 nan 0.000 0.469 254 T N 1.275 115.813 114.554 -0.026 0.000 3.393 254 T HA 0.528 4.875 4.350 -0.004 0.000 0.359 254 T C 0.757 175.394 174.700 -0.106 0.000 1.380 254 T CA 0.533 62.584 62.100 -0.081 0.000 1.132 254 T CB 0.453 69.250 68.868 -0.118 0.000 1.284 254 T HN 1.915 nan 8.240 nan 0.000 0.477 255 G N 2.048 110.766 108.800 -0.137 0.000 2.159 255 G HA2 0.068 4.025 3.960 -0.004 0.000 0.256 255 G HA3 0.068 4.025 3.960 -0.004 0.000 0.256 255 G C 0.361 175.207 174.900 -0.091 0.000 0.977 255 G CA 0.250 45.267 45.100 -0.138 0.000 0.652 255 G HN 1.403 nan 8.290 nan 0.000 0.531 256 A N -0.468 122.315 122.820 -0.062 0.000 2.293 256 A HA 0.698 5.015 4.320 -0.004 0.000 0.302 256 A C -0.115 177.450 177.584 -0.031 0.000 1.119 256 A CA 0.406 52.453 52.037 0.016 0.000 0.823 256 A CB 1.057 20.155 19.000 0.163 0.000 1.097 256 A HN 0.475 nan 8.150 nan 0.000 0.491 257 D N -0.129 120.299 120.400 0.047 0.000 2.457 257 D HA 0.549 5.186 4.640 -0.004 0.000 0.240 257 D C -1.627 174.751 176.300 0.131 0.000 1.041 257 D CA -0.272 53.760 54.000 0.053 0.000 0.861 257 D CB 1.534 42.388 40.800 0.090 0.000 1.394 257 D HN 0.277 nan 8.370 nan 0.000 0.473 258 L N 3.809 125.118 121.223 0.144 0.000 2.372 258 L HA 0.502 4.839 4.340 -0.004 0.000 0.274 258 L C -1.571 175.321 176.870 0.037 0.000 0.988 258 L CA -0.494 54.423 54.840 0.128 0.000 0.833 258 L CB 1.249 43.449 42.059 0.236 0.000 1.236 258 L HN 0.481 nan 8.230 nan 0.000 0.410 259 L N 6.212 127.419 121.223 -0.027 0.000 2.305 259 L HA 0.467 4.804 4.340 -0.004 0.000 0.281 259 L C -0.387 176.446 176.870 -0.062 0.000 1.085 259 L CA 0.101 54.891 54.840 -0.084 0.000 0.813 259 L CB 0.964 42.920 42.059 -0.171 0.000 1.157 259 L HN 0.548 nan 8.230 nan 0.000 0.436 260 I N 3.463 123.997 120.570 -0.061 0.000 2.714 260 I HA 0.187 4.354 4.170 -0.004 0.000 0.276 260 I C -0.763 175.329 176.117 -0.041 0.000 1.196 260 I CA -0.092 61.179 61.300 -0.048 0.000 1.068 260 I CB 0.908 38.873 38.000 -0.057 0.000 1.291 260 I HN 0.594 nan 8.210 nan 0.000 0.530 261 D N 2.736 123.122 120.400 -0.022 0.000 2.636 261 D HA 0.142 4.780 4.640 -0.004 0.000 0.270 261 D C 1.086 177.433 176.300 0.078 0.000 1.430 261 D CA -0.055 53.947 54.000 0.003 0.000 0.796 261 D CB 0.587 41.378 40.800 -0.015 0.000 1.117 261 D HN 0.518 nan 8.370 nan 0.000 0.480 262 G N 0.346 109.180 108.800 0.056 0.000 2.187 262 G HA2 -0.090 3.867 3.960 -0.004 0.000 0.261 262 G HA3 -0.090 3.867 3.960 -0.004 0.000 0.261 262 G C 1.258 176.205 174.900 0.079 0.000 1.000 262 G CA 0.737 45.879 45.100 0.071 0.000 0.718 262 G HN 1.496 nan 8.290 nan 0.000 0.519 263 G N -1.947 106.892 108.800 0.066 0.000 2.157 263 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.248 263 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.248 263 G C 0.915 175.861 174.900 0.078 0.000 0.979 263 G CA 1.298 46.427 45.100 0.049 0.000 0.650 263 G HN 1.562 nan 8.290 nan 0.000 0.529 264 Y N 2.239 122.544 120.300 0.009 0.000 2.102 264 Y HA -0.256 4.289 4.550 -0.009 0.000 0.280 264 Y C 3.049 178.952 175.900 0.005 0.000 1.178 264 Y CA 3.523 61.641 58.100 0.029 0.000 1.146 264 Y CB -0.391 38.088 38.460 0.033 0.000 0.968 264 Y HN 0.525 nan 8.280 nan 0.000 0.504 265 T N -4.139 110.518 114.554 0.172 0.000 3.007 265 T HA -0.122 4.225 4.350 -0.004 0.000 0.270 265 T C 1.735 176.427 174.700 -0.013 0.000 1.107 265 T CA 1.352 63.494 62.100 0.071 0.000 1.118 265 T CB -0.801 68.066 68.868 -0.001 0.000 0.889 265 T HN 0.321 nan 8.240 nan 0.000 0.506 266 T N 1.492 116.031 114.554 -0.025 0.000 2.833 266 T HA 0.015 4.363 4.350 -0.004 0.000 0.269 266 T C 1.232 175.902 174.700 -0.050 0.000 1.054 266 T CA 0.916 62.996 62.100 -0.033 0.000 1.135 266 T CB -0.079 68.774 68.868 -0.024 0.000 0.869 266 T HN 0.510 nan 8.240 nan 0.000 0.466 267 R N 0.000 120.446 120.500 -0.090 0.000 2.786 267 R HA 0.000 4.337 4.340 -0.004 0.000 0.208 267 R CA 0.000 56.041 56.100 -0.099 0.000 0.921 267 R CB 0.000 30.216 30.300 -0.139 0.000 0.687 267 R HN 0.000 nan 8.270 nan 0.000 0.535