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 1k27_1_A DATA FIRST_RESID 9 DATA SEQUENCE AVKIGIIGGT GLDDPEILEG RTEKYVDTPF GKPSDALILG KIKNVDCVLL DATA SEQUENCE ARHGRQHTIM PSKVNYQANI WALKEEGCTH VIVTTACGSL REEIQPGDIV DATA SEQUENCE IIDQFIDRTT MRPQSFYDGS HSCARGVCHI PMAEPFCPKT REVLIETAKK DATA SEQUENCE LGLRCHSKGT MVTIEGPRFS SRAESFMFRT WGADVINMTT VPEVVLAKEA DATA SEQUENCE GICYASIAMA TDYDCWXXXE EAVSVDRVLK TLKENANKAK SLLLTTIPQI DATA SEQUENCE GSTEWSETLH NLKNMAQFSV LLP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.601 177.584 0.029 0.000 1.274 9 A CA 0.000 52.060 52.037 0.039 0.000 0.836 9 A CB 0.000 19.011 19.000 0.019 0.000 0.831 10 V N -0.667 119.246 119.914 -0.002 0.000 2.881 10 V HA 0.950 5.069 4.120 -0.000 0.000 0.316 10 V C -0.242 175.815 176.094 -0.062 0.000 1.070 10 V CA -0.817 61.453 62.300 -0.049 0.000 0.976 10 V CB 1.815 33.516 31.823 -0.203 0.000 1.038 10 V HN 1.133 nan 8.190 nan 0.000 0.446 11 K N 2.950 123.318 120.400 -0.054 0.000 2.601 11 K HA 0.555 4.875 4.320 -0.000 0.000 0.249 11 K C -1.656 174.911 176.600 -0.055 0.000 0.966 11 K CA -0.715 55.540 56.287 -0.054 0.000 0.827 11 K CB 1.661 34.139 32.500 -0.037 0.000 1.178 11 K HN 0.737 nan 8.250 nan 0.000 0.437 12 I N 3.591 124.112 120.570 -0.082 0.000 2.304 12 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 12 I C 0.876 176.964 176.117 -0.047 0.000 1.018 12 I CA -0.392 60.862 61.300 -0.076 0.000 1.260 12 I CB 0.565 38.493 38.000 -0.120 0.000 1.390 12 I HN 0.707 nan 8.210 nan 0.000 0.475 13 G N 7.134 115.918 108.800 -0.027 0.000 2.395 13 G HA2 0.640 4.600 3.960 -0.000 0.000 0.283 13 G HA3 0.640 4.600 3.960 -0.000 0.000 0.283 13 G C -0.420 174.464 174.900 -0.026 0.000 1.178 13 G CA -0.401 44.687 45.100 -0.020 0.000 0.837 13 G HN 0.554 nan 8.290 nan 0.000 0.518 14 I N 2.242 122.796 120.570 -0.026 0.000 2.439 14 I HA 0.293 4.463 4.170 -0.000 0.000 0.285 14 I C -0.452 175.653 176.117 -0.019 0.000 1.021 14 I CA -0.486 60.795 61.300 -0.030 0.000 1.091 14 I CB 2.030 40.011 38.000 -0.032 0.000 1.242 14 I HN 0.223 nan 8.210 nan 0.000 0.439 15 I N 5.467 126.029 120.570 -0.013 0.000 2.312 15 I HA 0.382 4.552 4.170 -0.000 0.000 0.290 15 I C 0.757 176.873 176.117 -0.001 0.000 1.008 15 I CA -0.334 60.964 61.300 -0.003 0.000 1.226 15 I CB 1.471 39.488 38.000 0.029 0.000 1.371 15 I HN 0.617 nan 8.210 nan 0.000 0.468 16 G N 4.254 113.053 108.800 -0.002 0.000 2.338 16 G HA2 0.547 4.507 3.960 -0.000 0.000 0.298 16 G HA3 0.547 4.507 3.960 -0.000 0.000 0.298 16 G C 0.182 175.110 174.900 0.046 0.000 1.140 16 G CA -0.307 44.806 45.100 0.021 0.000 0.860 16 G HN 0.720 nan 8.290 nan 0.000 0.470 17 G N 0.321 109.172 108.800 0.086 0.000 2.543 17 G HA2 0.457 4.417 3.960 -0.000 0.000 0.267 17 G HA3 0.457 4.417 3.960 -0.000 0.000 0.267 17 G C 0.263 175.300 174.900 0.229 0.000 1.406 17 G CA -0.395 44.805 45.100 0.166 0.000 1.048 17 G HN 0.628 nan 8.290 nan 0.000 0.548 18 T N 0.524 115.254 114.554 0.294 0.000 2.778 18 T HA 0.341 4.691 4.350 -0.000 0.000 0.282 18 T C 1.519 176.305 174.700 0.144 0.000 0.983 18 T CA 1.444 63.702 62.100 0.264 0.000 1.193 18 T CB 0.115 69.095 68.868 0.187 0.000 0.938 18 T HN 1.745 nan 8.240 nan 0.000 0.523 19 G N 3.331 112.207 108.800 0.127 0.000 2.212 19 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.267 19 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.267 19 G C 0.383 175.320 174.900 0.062 0.000 1.002 19 G CA 0.257 45.399 45.100 0.070 0.000 0.729 19 G HN 0.737 nan 8.290 nan 0.000 0.517 20 L N 0.531 121.800 121.223 0.076 0.000 3.291 20 L HA 0.304 4.644 4.340 -0.000 0.000 0.307 20 L C -0.001 176.898 176.870 0.047 0.000 1.303 20 L CA 0.168 55.041 54.840 0.054 0.000 0.949 20 L CB 0.628 42.719 42.059 0.055 0.000 1.375 20 L HN 0.316 nan 8.230 nan 0.000 0.596 21 D N -1.337 119.093 120.400 0.050 0.000 2.963 21 D HA 0.067 4.707 4.640 -0.000 0.000 0.361 21 D C -0.273 176.041 176.300 0.023 0.000 1.317 21 D CA -0.349 53.672 54.000 0.035 0.000 0.832 21 D CB 0.642 41.468 40.800 0.044 0.000 1.135 21 D HN 0.037 nan 8.370 nan 0.000 0.476 22 D N 2.138 122.548 120.400 0.017 0.000 2.325 22 D HA 0.081 4.721 4.640 -0.000 0.000 0.251 22 D C -0.954 175.347 176.300 0.002 0.000 1.196 22 D CA -1.756 52.251 54.000 0.011 0.000 0.866 22 D CB 1.693 42.499 40.800 0.010 0.000 1.101 22 D HN -0.015 nan 8.370 nan 0.000 0.476 23 P HA -0.103 nan 4.420 nan 0.000 0.223 23 P C 0.525 177.819 177.300 -0.009 0.000 1.151 23 P CA 0.575 63.669 63.100 -0.010 0.000 0.787 23 P CB 0.383 32.075 31.700 -0.013 0.000 0.788 24 E N 0.013 120.210 120.200 -0.005 0.000 2.463 24 E HA -0.108 4.242 4.350 -0.000 0.000 0.201 24 E C 1.911 178.507 176.600 -0.006 0.000 1.045 24 E CA 0.269 56.666 56.400 -0.004 0.000 0.872 24 E CB -0.782 28.918 29.700 -0.001 0.000 0.797 24 E HN 0.419 nan 8.360 nan 0.000 0.538 25 I N 0.271 120.837 120.570 -0.007 0.000 2.493 25 I HA -0.124 4.045 4.170 -0.000 0.000 0.254 25 I C 0.534 176.644 176.117 -0.013 0.000 1.160 25 I CA 0.507 61.801 61.300 -0.009 0.000 1.445 25 I CB 0.302 38.296 38.000 -0.010 0.000 1.086 25 I HN -0.053 nan 8.210 nan 0.000 0.433 26 L N 1.205 122.419 121.223 -0.015 0.000 2.343 26 L HA 0.380 4.720 4.340 -0.000 0.000 0.275 26 L C -0.157 176.705 176.870 -0.014 0.000 1.056 26 L CA -0.580 54.250 54.840 -0.017 0.000 0.804 26 L CB 1.357 43.403 42.059 -0.021 0.000 1.203 26 L HN 0.027 nan 8.230 nan 0.000 0.440 27 E N 0.403 120.595 120.200 -0.014 0.000 2.227 27 E HA 0.382 4.732 4.350 -0.000 0.000 0.268 27 E C 0.215 176.807 176.600 -0.012 0.000 0.990 27 E CA -0.434 55.959 56.400 -0.012 0.000 0.856 27 E CB 1.567 31.261 29.700 -0.010 0.000 1.159 27 E HN 0.817 nan 8.360 nan 0.000 0.401 28 G N 2.402 111.196 108.800 -0.010 0.000 2.371 28 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.299 28 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.299 28 G C -0.166 174.726 174.900 -0.013 0.000 1.014 28 G CA 0.310 45.404 45.100 -0.010 0.000 1.097 28 G HN 0.348 nan 8.290 nan 0.000 0.512 29 R N -0.103 120.388 120.500 -0.014 0.000 2.490 29 R HA 0.542 4.881 4.340 -0.000 0.000 0.280 29 R C -0.183 176.106 176.300 -0.018 0.000 1.077 29 R CA 0.176 56.265 56.100 -0.019 0.000 1.065 29 R CB 0.879 31.167 30.300 -0.020 0.000 1.003 29 R HN 0.193 nan 8.270 nan 0.000 0.470 30 T N 1.707 116.246 114.554 -0.025 0.000 3.011 30 T HA 0.096 4.445 4.350 -0.000 0.000 0.303 30 T C -0.871 173.804 174.700 -0.042 0.000 0.997 30 T CA -0.721 61.365 62.100 -0.024 0.000 1.007 30 T CB 1.748 70.606 68.868 -0.016 0.000 1.017 30 T HN 0.522 nan 8.240 nan 0.000 0.443 31 E N 2.607 122.778 120.200 -0.049 0.000 2.338 31 E HA 0.327 4.677 4.350 -0.000 0.000 0.272 31 E C -0.531 176.013 176.600 -0.093 0.000 1.029 31 E CA -0.407 55.932 56.400 -0.102 0.000 0.872 31 E CB 0.622 30.262 29.700 -0.100 0.000 1.015 31 E HN 0.434 nan 8.360 nan 0.000 0.417 32 K N 4.755 125.061 120.400 -0.156 0.000 2.687 32 K HA 0.151 4.471 4.320 -0.000 0.000 0.249 32 K C -1.832 174.702 176.600 -0.111 0.000 0.994 32 K CA -0.544 55.696 56.287 -0.077 0.000 0.913 32 K CB 0.581 33.060 32.500 -0.034 0.000 1.202 32 K HN 0.432 nan 8.250 nan 0.000 0.460 33 Y N 2.397 122.702 120.300 0.009 0.000 2.319 33 Y HA 0.254 4.804 4.550 -0.000 0.000 0.328 33 Y C 0.619 176.529 175.900 0.017 0.000 1.133 33 Y CA -0.087 58.019 58.100 0.011 0.000 1.265 33 Y CB 1.301 39.766 38.460 0.007 0.000 1.218 33 Y HN 0.311 nan 8.280 nan 0.000 0.508 34 V N -0.405 119.613 119.914 0.173 0.000 3.167 34 V HA 0.677 4.797 4.120 -0.000 0.000 0.310 34 V C -1.178 174.985 176.094 0.114 0.000 1.207 34 V CA -0.870 61.503 62.300 0.121 0.000 1.059 34 V CB 2.463 34.345 31.823 0.097 0.000 1.079 34 V HN 0.621 nan 8.190 nan 0.000 0.446 35 D N 0.039 120.494 120.400 0.093 0.000 2.490 35 D HA 0.780 5.420 4.640 -0.000 0.000 0.232 35 D C -0.871 175.473 176.300 0.074 0.000 1.053 35 D CA 0.273 54.313 54.000 0.067 0.000 0.914 35 D CB 2.737 43.558 40.800 0.035 0.000 1.431 35 D HN 1.183 nan 8.370 nan 0.000 0.483 36 T N -1.899 112.667 114.554 0.020 0.000 2.865 36 T HA 0.505 4.855 4.350 -0.000 0.000 0.294 36 T C -2.346 172.205 174.700 -0.248 0.000 1.119 36 T CA -1.464 60.585 62.100 -0.085 0.000 1.007 36 T CB 1.848 70.695 68.868 -0.034 0.000 1.225 36 T HN -0.025 nan 8.240 nan 0.000 0.515 37 P HA 0.185 nan 4.420 nan 0.000 0.230 37 P C 0.197 177.108 177.300 -0.649 0.000 1.158 37 P CA 0.612 63.357 63.100 -0.592 0.000 0.769 37 P CB -0.167 31.005 31.700 -0.879 0.000 0.807 38 F N -1.448 118.288 119.950 -0.357 0.000 2.639 38 F HA 0.464 4.991 4.527 -0.000 0.000 0.302 38 F C 1.532 177.278 175.800 -0.091 0.000 1.097 38 F CA 0.327 58.211 58.000 -0.193 0.000 1.294 38 F CB 0.050 38.923 39.000 -0.213 0.000 1.027 38 F HN -0.090 nan 8.300 nan 0.000 0.550 39 G N 0.518 109.332 108.800 0.024 0.000 2.422 39 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.607 39 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.607 39 G C -0.960 173.963 174.900 0.038 0.000 1.270 39 G CA -1.288 43.828 45.100 0.026 0.000 0.992 39 G HN 0.048 nan 8.290 nan 0.000 0.499 40 K N 1.189 121.610 120.400 0.035 0.000 2.174 40 K HA 0.508 4.828 4.320 -0.000 0.000 0.275 40 K C -2.198 174.430 176.600 0.048 0.000 1.015 40 K CA -1.308 55.010 56.287 0.050 0.000 0.933 40 K CB 1.202 33.731 32.500 0.049 0.000 1.025 40 K HN 0.255 nan 8.250 nan 0.000 0.463 41 P HA 0.055 nan 4.420 nan 0.000 0.273 41 P C 0.220 177.523 177.300 0.006 0.000 1.250 41 P CA -0.179 62.940 63.100 0.031 0.000 0.793 41 P CB 0.605 32.331 31.700 0.044 0.000 1.011 42 S N -1.161 114.512 115.700 -0.044 0.000 2.387 42 S HA -0.125 4.345 4.470 -0.000 0.000 0.230 42 S C 0.691 175.286 174.600 -0.009 0.000 1.035 42 S CA 1.591 59.754 58.200 -0.061 0.000 1.014 42 S CB -0.456 62.668 63.200 -0.127 0.000 0.836 42 S HN 0.620 nan 8.310 nan 0.000 0.466 43 D N -2.243 118.157 120.400 -0.000 0.000 2.779 43 D HA 0.499 5.138 4.640 -0.000 0.000 0.331 43 D C -1.246 175.013 176.300 -0.070 0.000 1.331 43 D CA -0.296 53.716 54.000 0.020 0.000 0.866 43 D CB 1.199 41.991 40.800 -0.014 0.000 1.409 43 D HN 0.126 nan 8.370 nan 0.000 0.486 44 A N 0.651 123.285 122.820 -0.309 0.000 2.483 44 A HA 0.429 4.749 4.320 -0.000 0.000 0.238 44 A C 0.265 177.675 177.584 -0.290 0.000 1.070 44 A CA 0.057 51.731 52.037 -0.603 0.000 0.770 44 A CB -0.007 18.168 19.000 -1.375 0.000 1.008 44 A HN 0.414 nan 8.150 nan 0.000 0.497 45 L N 2.087 123.186 121.223 -0.207 0.000 2.397 45 L HA 0.236 4.576 4.340 -0.000 0.000 0.271 45 L C -0.332 176.461 176.870 -0.128 0.000 1.148 45 L CA -0.410 54.360 54.840 -0.118 0.000 0.825 45 L CB 0.556 42.575 42.059 -0.067 0.000 1.117 45 L HN 0.475 nan 8.230 nan 0.000 0.456 46 I N 4.540 125.055 120.570 -0.092 0.000 2.371 46 I HA 0.232 4.402 4.170 -0.000 0.000 0.282 46 I C -0.125 175.960 176.117 -0.054 0.000 1.031 46 I CA -0.602 60.651 61.300 -0.078 0.000 1.180 46 I CB 1.055 39.016 38.000 -0.066 0.000 1.336 46 I HN 0.337 nan 8.210 nan 0.000 0.467 47 L N 5.692 126.886 121.223 -0.049 0.000 2.349 47 L HA 0.764 5.104 4.340 -0.000 0.000 0.275 47 L C 0.825 177.676 176.870 -0.031 0.000 1.115 47 L CA 0.514 55.333 54.840 -0.036 0.000 0.820 47 L CB 1.071 43.112 42.059 -0.031 0.000 1.135 47 L HN 0.788 nan 8.230 nan 0.000 0.445 48 G N 2.444 111.227 108.800 -0.028 0.000 2.428 48 G HA2 0.548 4.508 3.960 -0.000 0.000 0.304 48 G HA3 0.548 4.508 3.960 -0.000 0.000 0.304 48 G C -1.605 173.280 174.900 -0.025 0.000 1.303 48 G CA -0.738 44.347 45.100 -0.025 0.000 0.825 48 G HN 0.362 nan 8.290 nan 0.000 0.484 49 K N -0.778 119.608 120.400 -0.022 0.000 2.508 49 K HA 0.655 4.974 4.320 -0.000 0.000 0.260 49 K C -1.335 175.252 176.600 -0.022 0.000 0.949 49 K CA -0.739 55.534 56.287 -0.023 0.000 0.834 49 K CB 3.038 35.527 32.500 -0.019 0.000 1.365 49 K HN 0.322 nan 8.250 nan 0.000 0.437 50 I N 3.400 123.955 120.570 -0.024 0.000 2.420 50 I HA 0.199 4.369 4.170 -0.000 0.000 0.282 50 I C 0.066 176.171 176.117 -0.019 0.000 1.019 50 I CA -0.465 60.823 61.300 -0.021 0.000 1.130 50 I CB 1.056 39.041 38.000 -0.026 0.000 1.262 50 I HN 0.636 nan 8.210 nan 0.000 0.454 51 K N 3.666 124.058 120.400 -0.014 0.000 2.546 51 K HA -0.250 4.070 4.320 -0.000 0.000 0.155 51 K C 0.245 176.838 176.600 -0.011 0.000 1.219 51 K CA 1.421 57.702 56.287 -0.010 0.000 0.377 51 K CB -0.788 31.707 32.500 -0.009 0.000 0.691 51 K HN 0.625 nan 8.250 nan 0.000 0.744 52 N N 1.068 119.761 118.700 -0.011 0.000 2.214 52 N HA 0.138 4.878 4.740 -0.000 0.000 0.214 52 N C -0.475 175.026 175.510 -0.016 0.000 1.132 52 N CA 0.144 53.188 53.050 -0.010 0.000 0.856 52 N CB 0.711 39.195 38.487 -0.005 0.000 1.020 52 N HN 0.087 nan 8.380 nan 0.000 0.509 53 V N 1.643 121.543 119.914 -0.023 0.000 2.394 53 V HA 0.170 4.290 4.120 -0.000 0.000 0.282 53 V C 0.100 176.171 176.094 -0.039 0.000 1.031 53 V CA -0.925 61.354 62.300 -0.036 0.000 0.881 53 V CB 1.754 33.546 31.823 -0.051 0.000 0.982 53 V HN 0.028 nan 8.190 nan 0.000 0.451 54 D N 3.203 123.579 120.400 -0.039 0.000 2.390 54 D HA 0.339 4.979 4.640 -0.000 0.000 0.249 54 D C -0.314 175.958 176.300 -0.046 0.000 1.144 54 D CA 0.177 54.155 54.000 -0.037 0.000 0.880 54 D CB 1.319 42.100 40.800 -0.032 0.000 1.182 54 D HN 0.543 nan 8.370 nan 0.000 0.451 55 C N 1.252 120.528 119.300 -0.041 0.000 2.971 55 C HA 0.641 5.101 4.460 -0.000 0.000 0.310 55 C C -0.324 174.644 174.990 -0.037 0.000 1.285 55 C CA -0.699 58.294 59.018 -0.043 0.000 1.593 55 C CB 2.121 29.836 27.740 -0.043 0.000 2.076 55 C HN 0.357 nan 8.230 nan 0.000 0.472 56 V N 2.524 122.416 119.914 -0.036 0.000 2.488 56 V HA 0.405 4.525 4.120 -0.000 0.000 0.293 56 V C -0.710 175.364 176.094 -0.034 0.000 1.027 56 V CA -0.214 62.065 62.300 -0.035 0.000 0.862 56 V CB 1.278 33.083 31.823 -0.031 0.000 1.008 56 V HN 0.677 nan 8.190 nan 0.000 0.428 57 L N 5.824 127.025 121.223 -0.037 0.000 2.325 57 L HA 0.829 5.169 4.340 -0.000 0.000 0.279 57 L C -0.902 175.943 176.870 -0.042 0.000 1.054 57 L CA -0.163 54.656 54.840 -0.035 0.000 0.804 57 L CB 1.486 43.525 42.059 -0.033 0.000 1.200 57 L HN 0.633 nan 8.230 nan 0.000 0.436 58 L N 4.855 126.057 121.223 -0.035 0.000 2.470 58 L HA 0.767 5.107 4.340 -0.000 0.000 0.268 58 L C -0.873 175.971 176.870 -0.042 0.000 0.964 58 L CA -0.370 54.444 54.840 -0.043 0.000 0.839 58 L CB 1.747 43.785 42.059 -0.035 0.000 1.276 58 L HN 0.731 nan 8.230 nan 0.000 0.403 59 A N 4.836 127.628 122.820 -0.047 0.000 2.350 59 A HA 0.365 4.684 4.320 -0.000 0.000 0.293 59 A C 1.225 178.750 177.584 -0.098 0.000 1.231 59 A CA -0.120 51.893 52.037 -0.041 0.000 0.883 59 A CB -0.008 18.983 19.000 -0.014 0.000 1.133 59 A HN 0.968 nan 8.150 nan 0.000 0.533 60 R N 1.557 121.967 120.500 -0.150 0.000 2.103 60 R HA -0.180 4.160 4.340 -0.000 0.000 0.242 60 R C 0.450 176.441 176.300 -0.514 0.000 1.142 60 R CA 1.955 57.853 56.100 -0.337 0.000 0.960 60 R CB -0.132 29.923 30.300 -0.407 0.000 0.858 60 R HN 0.902 nan 8.270 nan 0.000 0.439 61 H N -1.048 117.900 119.070 -0.203 0.000 2.520 61 H HA 0.254 4.810 4.556 -0.000 0.000 0.284 61 H C 0.432 175.634 175.328 -0.210 0.000 1.037 61 H CA 0.669 56.526 56.048 -0.318 0.000 1.168 61 H CB 0.632 29.939 29.762 -0.758 0.000 1.497 61 H HN 0.486 nan 8.280 nan 0.000 0.547 62 G N 1.150 109.916 108.800 -0.056 0.000 2.721 62 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.686 62 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.686 62 G C 0.495 175.411 174.900 0.026 0.000 1.236 62 G CA -0.568 44.526 45.100 -0.009 0.000 0.786 62 G HN 0.359 nan 8.290 nan 0.000 0.616 63 R N 0.050 120.569 120.500 0.032 0.000 2.249 63 R HA -0.086 4.254 4.340 -0.000 0.000 0.230 63 R C 2.049 178.391 176.300 0.070 0.000 1.121 63 R CA 1.875 58.002 56.100 0.045 0.000 0.997 63 R CB -0.005 30.314 30.300 0.032 0.000 0.867 63 R HN 0.678 nan 8.270 nan 0.000 0.465 64 Q N -0.949 118.898 119.800 0.078 0.000 2.179 64 Q HA 0.032 4.371 4.340 -0.000 0.000 0.213 64 Q C -0.877 175.217 176.000 0.157 0.000 0.833 64 Q CA -0.182 55.678 55.803 0.094 0.000 0.990 64 Q CB 0.509 29.288 28.738 0.068 0.000 1.132 64 Q HN 0.344 nan 8.270 nan 0.000 0.493 65 H N 0.669 119.771 119.070 0.052 0.000 2.591 65 H HA -0.184 4.372 4.556 -0.000 0.000 0.325 65 H C 0.241 175.586 175.328 0.029 0.000 1.096 65 H CA 0.956 57.037 56.048 0.055 0.000 1.108 65 H CB -0.705 29.062 29.762 0.009 0.000 1.590 65 H HN 0.390 nan 8.280 nan 0.000 0.399 66 T N -0.711 113.890 114.554 0.079 0.000 3.044 66 T HA 0.296 4.646 4.350 -0.000 0.000 0.260 66 T C 0.678 175.399 174.700 0.036 0.000 1.019 66 T CA 0.075 62.216 62.100 0.068 0.000 0.921 66 T CB 0.586 69.483 68.868 0.049 0.000 1.053 66 T HN 0.347 nan 8.240 nan 0.000 0.533 67 I N 3.509 124.082 120.570 0.006 0.000 2.355 67 I HA 0.430 4.599 4.170 -0.000 0.000 0.288 67 I C 0.354 176.510 176.117 0.065 0.000 0.999 67 I CA -1.278 60.030 61.300 0.013 0.000 1.163 67 I CB 1.659 39.641 38.000 -0.030 0.000 1.316 67 I HN 0.261 nan 8.210 nan 0.000 0.454 68 M N 6.511 126.140 119.600 0.050 0.000 2.240 68 M HA 0.366 4.846 4.480 -0.000 0.000 0.333 68 M C -2.009 174.359 176.300 0.114 0.000 1.110 68 M CA -0.743 54.593 55.300 0.060 0.000 1.173 68 M CB 0.282 32.900 32.600 0.029 0.000 1.458 68 M HN 0.149 nan 8.290 nan 0.000 0.458 69 P HA -0.148 nan 4.420 nan 0.000 0.216 69 P C 1.231 178.642 177.300 0.186 0.000 1.157 69 P CA 1.816 65.051 63.100 0.226 0.000 0.880 69 P CB 0.016 31.835 31.700 0.199 0.000 0.791 70 S N -0.902 114.869 115.700 0.117 0.000 2.419 70 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 70 S C 1.397 176.052 174.600 0.091 0.000 1.019 70 S CA 1.249 59.511 58.200 0.103 0.000 0.982 70 S CB -0.541 62.693 63.200 0.057 0.000 0.789 70 S HN 0.334 nan 8.310 nan 0.000 0.490 71 K N 0.889 121.317 120.400 0.046 0.000 2.373 71 K HA 0.231 4.551 4.320 -0.000 0.000 0.202 71 K C -0.384 176.167 176.600 -0.081 0.000 1.025 71 K CA -0.070 56.218 56.287 0.002 0.000 1.115 71 K CB 0.691 33.192 32.500 0.002 0.000 0.858 71 K HN 0.101 nan 8.250 nan 0.000 0.525 72 V N 2.767 122.568 119.914 -0.189 0.000 2.655 72 V HA -0.059 4.061 4.120 -0.000 0.000 0.300 72 V C 0.702 176.483 176.094 -0.521 0.000 1.044 72 V CA -0.184 61.827 62.300 -0.481 0.000 1.095 72 V CB 0.549 31.813 31.823 -0.931 0.000 0.952 72 V HN 0.277 nan 8.190 nan 0.000 0.485 73 N N 3.905 122.393 118.700 -0.353 0.000 2.968 73 N HA 0.104 4.844 4.740 -0.000 0.000 0.271 73 N C 0.659 176.041 175.510 -0.213 0.000 1.174 73 N CA 0.061 52.998 53.050 -0.189 0.000 1.096 73 N CB -0.102 38.339 38.487 -0.076 0.000 1.403 73 N HN 0.615 nan 8.380 nan 0.000 0.522 74 Y N 1.005 121.248 120.300 -0.095 0.000 2.165 74 Y HA -0.236 4.313 4.550 -0.000 0.000 0.286 74 Y C 2.217 178.036 175.900 -0.135 0.000 1.155 74 Y CA 1.414 59.439 58.100 -0.125 0.000 1.164 74 Y CB -0.021 38.331 38.460 -0.179 0.000 0.978 74 Y HN 0.484 nan 8.280 nan 0.000 0.513 75 Q N -0.399 119.362 119.800 -0.065 0.000 2.050 75 Q HA -0.186 4.153 4.340 -0.000 0.000 0.202 75 Q C 2.626 178.696 176.000 0.118 0.000 0.980 75 Q CA 1.474 57.156 55.803 -0.201 0.000 0.840 75 Q CB -0.416 27.987 28.738 -0.558 0.000 0.898 75 Q HN 0.534 nan 8.270 nan 0.000 0.424 76 A N 1.318 124.198 122.820 0.101 0.000 1.898 76 A HA -0.212 4.108 4.320 -0.000 0.000 0.216 76 A C 1.774 179.466 177.584 0.181 0.000 1.181 76 A CA 1.564 53.706 52.037 0.175 0.000 0.620 76 A CB -0.508 18.555 19.000 0.106 0.000 0.819 76 A HN 0.277 nan 8.150 nan 0.000 0.442 77 N N 0.379 119.135 118.700 0.093 0.000 2.043 77 N HA -0.125 4.615 4.740 -0.000 0.000 0.193 77 N C 1.548 177.136 175.510 0.130 0.000 1.037 77 N CA 1.563 54.657 53.050 0.072 0.000 0.851 77 N CB -0.400 38.084 38.487 -0.004 0.000 1.027 77 N HN 0.370 nan 8.380 nan 0.000 0.422 78 I N 0.031 120.712 120.570 0.184 0.000 2.252 78 I HA -0.215 3.954 4.170 -0.000 0.000 0.245 78 I C 2.284 178.523 176.117 0.204 0.000 1.102 78 I CA 0.627 62.055 61.300 0.213 0.000 1.385 78 I CB -1.077 37.097 38.000 0.291 0.000 1.064 78 I HN 0.352 nan 8.210 nan 0.000 0.414 79 W N 2.335 123.685 121.300 0.085 0.000 2.355 79 W HA -0.222 4.438 4.660 -0.000 0.000 0.309 79 W C 2.531 179.027 176.519 -0.038 0.000 1.206 79 W CA 2.287 59.585 57.345 -0.078 0.000 1.284 79 W CB -0.205 29.235 29.460 -0.033 0.000 1.145 79 W HN 0.146 nan 8.180 nan 0.000 0.502 80 A N 0.755 123.745 122.820 0.283 0.000 1.902 80 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 80 A C 2.251 179.856 177.584 0.036 0.000 1.181 80 A CA 1.806 53.944 52.037 0.168 0.000 0.623 80 A CB -1.132 17.954 19.000 0.144 0.000 0.818 80 A HN 0.347 nan 8.150 nan 0.000 0.443 81 L N -1.044 120.192 121.223 0.021 0.000 2.056 81 L HA -0.170 4.170 4.340 -0.000 0.000 0.207 81 L C 2.606 179.432 176.870 -0.073 0.000 1.078 81 L CA 1.769 56.600 54.840 -0.015 0.000 0.749 81 L CB -0.380 41.686 42.059 0.011 0.000 0.901 81 L HN 0.370 nan 8.230 nan 0.000 0.433 82 K N 0.790 121.108 120.400 -0.137 0.000 2.026 82 K HA -0.243 4.077 4.320 -0.000 0.000 0.208 82 K C 1.980 178.427 176.600 -0.255 0.000 1.048 82 K CA 1.563 57.712 56.287 -0.230 0.000 0.929 82 K CB -0.137 32.132 32.500 -0.386 0.000 0.713 82 K HN 0.031 nan 8.250 nan 0.000 0.439 83 E N 0.661 120.682 120.200 -0.298 0.000 2.160 83 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 83 E C 1.530 178.065 176.600 -0.108 0.000 0.991 83 E CA 1.403 57.669 56.400 -0.222 0.000 0.810 83 E CB -0.222 29.397 29.700 -0.135 0.000 0.742 83 E HN 0.369 nan 8.360 nan 0.000 0.466 84 E N -0.883 119.271 120.200 -0.076 0.000 2.478 84 E HA 0.027 4.377 4.350 -0.000 0.000 0.198 84 E C 0.879 177.446 176.600 -0.055 0.000 1.046 84 E CA 0.893 57.265 56.400 -0.047 0.000 0.870 84 E CB -0.166 29.515 29.700 -0.031 0.000 0.818 84 E HN 0.350 nan 8.360 nan 0.000 0.527 85 G N -0.960 107.792 108.800 -0.079 0.000 2.144 85 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.218 85 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.218 85 G C 0.243 175.106 174.900 -0.062 0.000 0.988 85 G CA -0.078 44.979 45.100 -0.071 0.000 0.659 85 G HN 0.269 nan 8.290 nan 0.000 0.522 86 C N 1.695 120.956 119.300 -0.064 0.000 2.648 86 C HA 0.502 4.961 4.460 -0.000 0.000 0.419 86 C C 2.238 177.195 174.990 -0.056 0.000 1.352 86 C CA 0.867 59.857 59.018 -0.047 0.000 1.816 86 C CB 0.324 28.042 27.740 -0.036 0.000 2.598 86 C HN 0.736 nan 8.230 nan 0.000 0.598 87 T N -0.574 113.963 114.554 -0.028 0.000 3.040 87 T HA 0.112 4.462 4.350 -0.000 0.000 0.252 87 T C 0.273 174.838 174.700 -0.224 0.000 1.064 87 T CA 0.674 62.727 62.100 -0.078 0.000 1.110 87 T CB -0.009 68.861 68.868 0.004 0.000 0.921 87 T HN 0.782 nan 8.240 nan 0.000 0.480 88 H N -0.616 118.343 119.070 -0.185 0.000 2.865 88 H HA 0.783 5.339 4.556 -0.000 0.000 0.372 88 H C -1.372 173.887 175.328 -0.113 0.000 1.173 88 H CA -0.882 55.052 56.048 -0.191 0.000 1.147 88 H CB 2.273 31.843 29.762 -0.319 0.000 1.805 88 H HN 0.018 nan 8.280 nan 0.000 0.553 89 V N 3.280 123.217 119.914 0.037 0.000 2.524 89 V HA 0.329 4.449 4.120 -0.000 0.000 0.297 89 V C -0.668 175.345 176.094 -0.135 0.000 1.035 89 V CA -0.456 61.841 62.300 -0.004 0.000 0.867 89 V CB 1.317 33.204 31.823 0.106 0.000 1.004 89 V HN 0.569 nan 8.190 nan 0.000 0.426 90 I N 5.920 126.411 120.570 -0.131 0.000 2.433 90 I HA 0.707 4.877 4.170 -0.000 0.000 0.292 90 I C -0.185 175.835 176.117 -0.162 0.000 1.001 90 I CA -0.909 60.287 61.300 -0.175 0.000 1.119 90 I CB 2.019 39.962 38.000 -0.094 0.000 1.289 90 I HN 0.512 nan 8.210 nan 0.000 0.438 91 V N 2.190 121.979 119.914 -0.209 0.000 3.113 91 V HA 0.847 4.966 4.120 -0.000 0.000 0.316 91 V C -0.193 175.874 176.094 -0.045 0.000 1.125 91 V CA -0.464 61.775 62.300 -0.101 0.000 1.026 91 V CB 1.979 33.761 31.823 -0.068 0.000 1.080 91 V HN 0.808 nan 8.190 nan 0.000 0.444 92 T N -0.895 113.662 114.554 0.004 0.000 2.887 92 T HA 0.773 5.123 4.350 -0.000 0.000 0.288 92 T C -0.371 174.366 174.700 0.062 0.000 1.021 92 T CA -0.261 61.854 62.100 0.025 0.000 1.000 92 T CB 1.577 70.461 68.868 0.027 0.000 1.034 92 T HN 1.477 nan 8.240 nan 0.000 0.467 93 T N 0.467 115.063 114.554 0.070 0.000 3.105 93 T HA 0.629 4.978 4.350 -0.000 0.000 0.321 93 T C -0.655 174.097 174.700 0.088 0.000 1.135 93 T CA -0.327 61.833 62.100 0.101 0.000 1.053 93 T CB 0.945 69.884 68.868 0.118 0.000 1.133 93 T HN 1.196 nan 8.240 nan 0.000 0.463 94 A N 2.746 125.628 122.820 0.104 0.000 2.388 94 A HA 0.741 5.061 4.320 -0.000 0.000 0.257 94 A C 0.649 178.287 177.584 0.091 0.000 1.095 94 A CA -0.154 51.934 52.037 0.085 0.000 0.791 94 A CB -0.678 18.378 19.000 0.093 0.000 1.029 94 A HN 1.683 nan 8.150 nan 0.000 0.489 95 C N -0.248 119.091 119.300 0.066 0.000 3.288 95 C HA 0.892 5.352 4.460 -0.000 0.000 0.318 95 C C 0.325 175.343 174.990 0.046 0.000 1.356 95 C CA -0.222 58.838 59.018 0.070 0.000 1.359 95 C CB 1.113 28.886 27.740 0.054 0.000 1.688 95 C HN 1.423 nan 8.230 nan 0.000 0.467 96 G N 0.686 109.526 108.800 0.067 0.000 2.400 96 G HA2 0.542 4.502 3.960 -0.000 0.000 0.301 96 G HA3 0.542 4.502 3.960 -0.000 0.000 0.301 96 G C -0.374 174.566 174.900 0.066 0.000 1.154 96 G CA -0.014 45.120 45.100 0.058 0.000 0.852 96 G HN 1.359 nan 8.290 nan 0.000 0.511 97 S N 0.913 116.654 115.700 0.069 0.000 2.499 97 S HA 0.336 4.805 4.470 -0.000 0.000 0.279 97 S C 0.872 175.700 174.600 0.379 0.000 1.219 97 S CA -0.788 57.486 58.200 0.123 0.000 1.062 97 S CB 0.620 63.814 63.200 -0.010 0.000 0.978 97 S HN 0.424 nan 8.310 nan 0.000 0.489 98 L N 4.437 125.749 121.223 0.147 0.000 2.728 98 L HA 0.419 4.759 4.340 -0.000 0.000 0.238 98 L C 0.317 176.936 176.870 -0.419 0.000 1.143 98 L CA -0.174 54.554 54.840 -0.186 0.000 0.937 98 L CB 0.046 41.962 42.059 -0.238 0.000 1.225 98 L HN 0.416 nan 8.230 nan 0.000 0.507 99 R N 0.010 120.525 120.500 0.025 0.000 2.575 99 R HA 0.177 4.517 4.340 -0.000 0.000 0.293 99 R C 0.501 177.031 176.300 0.384 0.000 0.983 99 R CA -0.496 55.622 56.100 0.031 0.000 0.887 99 R CB 2.021 32.303 30.300 -0.029 0.000 1.184 99 R HN -0.188 nan 8.270 nan 0.000 0.445 100 E N 2.586 123.026 120.200 0.400 0.000 2.097 100 E HA -0.228 4.121 4.350 -0.000 0.000 0.196 100 E C 1.212 178.007 176.600 0.325 0.000 1.000 100 E CA 1.984 58.621 56.400 0.395 0.000 0.804 100 E CB 0.314 30.171 29.700 0.261 0.000 0.740 100 E HN 0.627 nan 8.360 nan 0.000 0.454 101 E N 0.323 120.655 120.200 0.220 0.000 2.338 101 E HA -0.136 4.214 4.350 -0.000 0.000 0.197 101 E C 0.365 177.094 176.600 0.215 0.000 1.007 101 E CA 0.486 57.010 56.400 0.207 0.000 0.849 101 E CB -0.259 29.552 29.700 0.185 0.000 0.774 101 E HN 0.372 nan 8.360 nan 0.000 0.506 102 I N 3.168 123.793 120.570 0.092 0.000 2.282 102 I HA 0.092 4.262 4.170 -0.000 0.000 0.290 102 I C 0.150 176.284 176.117 0.028 0.000 1.090 102 I CA -0.342 60.910 61.300 -0.080 0.000 1.231 102 I CB 0.535 38.363 38.000 -0.288 0.000 1.434 102 I HN -0.077 nan 8.210 nan 0.000 0.487 103 Q N 7.012 126.857 119.800 0.075 0.000 2.260 103 Q HA 0.373 4.712 4.340 -0.000 0.000 0.242 103 Q C -2.375 173.526 176.000 -0.166 0.000 0.932 103 Q CA -2.011 53.760 55.803 -0.053 0.000 0.891 103 Q CB 0.469 29.258 28.738 0.085 0.000 1.222 103 Q HN 0.293 nan 8.270 nan 0.000 0.453 104 P HA -0.077 nan 4.420 nan 0.000 0.264 104 P C 0.504 177.755 177.300 -0.083 0.000 1.183 104 P CA 1.263 64.240 63.100 -0.205 0.000 0.763 104 P CB 0.432 32.006 31.700 -0.211 0.000 0.807 105 G N 1.950 110.719 108.800 -0.051 0.000 2.254 105 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.225 105 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.225 105 G C -0.020 174.884 174.900 0.006 0.000 1.003 105 G CA -0.325 44.765 45.100 -0.017 0.000 0.622 105 G HN 0.501 nan 8.290 nan 0.000 0.507 106 D N 0.716 121.130 120.400 0.024 0.000 2.372 106 D HA 0.544 5.184 4.640 -0.000 0.000 0.243 106 D C 0.837 177.186 176.300 0.082 0.000 1.121 106 D CA 0.158 54.206 54.000 0.081 0.000 0.898 106 D CB 0.961 41.881 40.800 0.200 0.000 1.202 106 D HN 0.377 nan 8.370 nan 0.000 0.428 107 I N 1.051 121.676 120.570 0.092 0.000 2.437 107 I HA 0.274 4.444 4.170 -0.000 0.000 0.298 107 I C -0.445 175.747 176.117 0.125 0.000 0.984 107 I CA -0.819 60.523 61.300 0.070 0.000 1.214 107 I CB 1.605 39.625 38.000 0.032 0.000 1.365 107 I HN -0.089 nan 8.210 nan 0.000 0.469 108 V N 6.799 126.758 119.914 0.075 0.000 2.443 108 V HA 0.306 4.426 4.120 -0.000 0.000 0.293 108 V C 0.007 176.100 176.094 -0.002 0.000 1.021 108 V CA -0.551 61.790 62.300 0.068 0.000 0.848 108 V CB 1.833 33.662 31.823 0.011 0.000 0.998 108 V HN 0.408 nan 8.190 nan 0.000 0.424 109 I N 6.439 127.003 120.570 -0.009 0.000 2.213 109 I HA 0.222 4.392 4.170 -0.000 0.000 0.295 109 I C 0.718 176.745 176.117 -0.151 0.000 1.172 109 I CA 0.020 61.280 61.300 -0.067 0.000 1.443 109 I CB -0.097 37.885 38.000 -0.031 0.000 1.491 109 I HN 0.613 nan 8.210 nan 0.000 0.652 110 I N 2.363 122.784 120.570 -0.248 0.000 2.880 110 I HA 0.023 4.193 4.170 -0.000 0.000 0.296 110 I C 0.887 176.579 176.117 -0.708 0.000 1.220 110 I CA 0.388 61.451 61.300 -0.395 0.000 1.435 110 I CB 0.565 38.332 38.000 -0.388 0.000 1.339 110 I HN 0.454 nan 8.210 nan 0.000 0.583 111 D N 2.683 122.839 120.400 -0.406 0.000 2.500 111 D HA 0.110 4.750 4.640 -0.000 0.000 0.218 111 D C 0.299 176.707 176.300 0.180 0.000 1.140 111 D CA 0.082 53.979 54.000 -0.172 0.000 0.830 111 D CB 0.559 41.351 40.800 -0.013 0.000 1.055 111 D HN 0.633 nan 8.370 nan 0.000 0.512 112 Q N -0.102 119.796 119.800 0.162 0.000 2.565 112 Q HA 0.528 4.867 4.340 -0.000 0.000 0.294 112 Q C -1.209 175.007 176.000 0.361 0.000 1.005 112 Q CA -0.739 55.221 55.803 0.261 0.000 0.771 112 Q CB 2.624 31.393 28.738 0.053 0.000 1.486 112 Q HN 0.199 nan 8.270 nan 0.000 0.422 113 F N -1.409 118.670 119.950 0.214 0.000 2.626 113 F HA 0.790 5.316 4.527 -0.000 0.000 0.311 113 F C -1.339 174.501 175.800 0.065 0.000 1.088 113 F CA -1.102 56.982 58.000 0.140 0.000 0.949 113 F CB 1.203 40.293 39.000 0.149 0.000 1.322 113 F HN 0.365 nan 8.300 nan 0.000 0.461 114 I N 2.178 122.949 120.570 0.335 0.000 2.468 114 I HA 0.218 4.388 4.170 -0.000 0.000 0.285 114 I C -1.254 175.031 176.117 0.280 0.000 1.039 114 I CA -0.604 60.828 61.300 0.220 0.000 1.074 114 I CB 1.610 39.714 38.000 0.172 0.000 1.228 114 I HN 0.595 nan 8.210 nan 0.000 0.436 115 D N 5.996 126.577 120.400 0.301 0.000 2.348 115 D HA 0.222 4.862 4.640 -0.000 0.000 0.253 115 D C 0.478 176.848 176.300 0.116 0.000 1.161 115 D CA 0.149 54.252 54.000 0.171 0.000 0.876 115 D CB 1.075 41.972 40.800 0.163 0.000 1.160 115 D HN 0.320 nan 8.370 nan 0.000 0.459 116 R N 1.891 122.431 120.500 0.066 0.000 2.566 116 R HA 0.100 4.440 4.340 -0.000 0.000 0.388 116 R C 0.028 176.367 176.300 0.065 0.000 0.989 116 R CA -0.152 56.008 56.100 0.101 0.000 1.164 116 R CB 0.152 30.501 30.300 0.081 0.000 1.459 116 R HN 0.582 nan 8.270 nan 0.000 0.553 117 T N -1.468 113.096 114.554 0.016 0.000 2.868 117 T HA 0.214 4.564 4.350 -0.000 0.000 0.292 117 T C 1.218 175.925 174.700 0.013 0.000 1.028 117 T CA 0.207 62.305 62.100 -0.003 0.000 1.059 117 T CB 1.743 70.572 68.868 -0.065 0.000 0.991 117 T HN 0.163 nan 8.240 nan 0.000 0.531 118 T N -2.095 112.468 114.554 0.016 0.000 2.993 118 T HA 0.263 4.613 4.350 -0.000 0.000 0.260 118 T C 0.855 175.563 174.700 0.014 0.000 0.939 118 T CA -0.479 61.635 62.100 0.022 0.000 0.886 118 T CB 0.050 68.941 68.868 0.040 0.000 1.209 118 T HN 0.564 nan 8.240 nan 0.000 0.518 119 M N 1.743 121.350 119.600 0.012 0.000 2.963 119 M HA 0.451 4.931 4.480 -0.000 0.000 0.350 119 M C -0.713 175.594 176.300 0.011 0.000 1.253 119 M CA -0.305 55.004 55.300 0.015 0.000 0.856 119 M CB 0.675 33.289 32.600 0.023 0.000 1.356 119 M HN -0.018 nan 8.290 nan 0.000 0.510 120 R N 0.717 121.209 120.500 -0.013 0.000 2.513 120 R HA 0.556 4.896 4.340 -0.000 0.000 0.301 120 R C -2.784 173.483 176.300 -0.055 0.000 0.968 120 R CA -1.744 54.341 56.100 -0.026 0.000 0.872 120 R CB 1.220 31.478 30.300 -0.070 0.000 1.177 120 R HN -0.055 nan 8.270 nan 0.000 0.444 121 P HA 0.055 nan 4.420 nan 0.000 0.271 121 P C -0.401 176.806 177.300 -0.155 0.000 1.220 121 P CA -0.057 63.002 63.100 -0.068 0.000 0.768 121 P CB 0.752 32.428 31.700 -0.040 0.000 0.848 122 Q N 0.205 119.905 119.800 -0.166 0.000 2.159 122 Q HA 0.244 4.584 4.340 -0.000 0.000 0.217 122 Q C 0.064 175.902 176.000 -0.271 0.000 0.818 122 Q CA 0.039 55.699 55.803 -0.238 0.000 1.008 122 Q CB 0.798 29.423 28.738 -0.187 0.000 1.148 122 Q HN 0.364 nan 8.270 nan 0.000 0.491 123 S N -1.266 114.280 115.700 -0.258 0.000 2.556 123 S HA 0.427 4.897 4.470 -0.000 0.000 0.271 123 S C -0.572 173.884 174.600 -0.240 0.000 1.135 123 S CA -0.562 57.512 58.200 -0.209 0.000 0.858 123 S CB 0.665 63.859 63.200 -0.010 0.000 1.114 123 S HN 0.137 nan 8.310 nan 0.000 0.468 124 F N 1.370 121.326 119.950 0.010 0.000 2.512 124 F HA 0.304 4.831 4.527 -0.000 0.000 0.296 124 F C 0.414 176.234 175.800 0.032 0.000 1.110 124 F CA 0.206 58.140 58.000 -0.109 0.000 1.446 124 F CB -0.085 38.859 39.000 -0.092 0.000 1.092 124 F HN 0.553 nan 8.300 nan 0.000 0.554 125 Y N 1.490 121.932 120.300 0.235 0.000 2.735 125 Y HA 0.132 4.682 4.550 -0.000 0.000 0.354 125 Y C 0.865 176.843 175.900 0.129 0.000 1.288 125 Y CA -1.199 57.007 58.100 0.177 0.000 1.836 125 Y CB -0.995 37.519 38.460 0.089 0.000 1.920 125 Y HN 0.096 nan 8.280 nan 0.000 0.438 126 D N -1.197 119.362 120.400 0.264 0.000 2.388 126 D HA 0.132 4.771 4.640 -0.000 0.000 0.221 126 D C 1.663 178.065 176.300 0.170 0.000 1.133 126 D CA 0.167 54.289 54.000 0.203 0.000 0.831 126 D CB 0.001 40.933 40.800 0.221 0.000 0.962 126 D HN 0.482 nan 8.370 nan 0.000 0.502 127 G N 0.151 109.053 108.800 0.169 0.000 2.212 127 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.267 127 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.267 127 G C 0.929 175.857 174.900 0.048 0.000 1.002 127 G CA 0.695 45.858 45.100 0.106 0.000 0.729 127 G HN 0.397 nan 8.290 nan 0.000 0.517 128 S N -0.828 114.912 115.700 0.066 0.000 2.559 128 S HA 0.283 4.753 4.470 -0.000 0.000 0.226 128 S C 0.156 174.420 174.600 -0.560 0.000 1.000 128 S CA 0.049 58.130 58.200 -0.197 0.000 0.948 128 S CB 0.368 63.430 63.200 -0.230 0.000 0.870 128 S HN 0.687 nan 8.310 nan 0.000 0.497 129 H N 0.038 119.018 119.070 -0.151 0.000 2.744 129 H HA 0.322 4.878 4.556 -0.000 0.000 0.339 129 H C 0.916 176.173 175.328 -0.118 0.000 1.004 129 H CA -0.655 55.263 56.048 -0.217 0.000 1.257 129 H CB 1.260 30.771 29.762 -0.418 0.000 1.552 129 H HN 0.058 nan 8.280 nan 0.000 0.522 130 S N 0.653 116.342 115.700 -0.019 0.000 2.419 130 S HA -0.239 4.231 4.470 -0.000 0.000 0.235 130 S C 1.855 176.477 174.600 0.036 0.000 1.019 130 S CA 1.281 59.484 58.200 0.005 0.000 0.982 130 S CB -0.793 62.400 63.200 -0.011 0.000 0.789 130 S HN 0.811 nan 8.310 nan 0.000 0.490 131 C N 0.826 120.161 119.300 0.059 0.000 2.437 131 C HA 0.633 5.093 4.460 -0.000 0.000 0.283 131 C C 1.425 176.460 174.990 0.075 0.000 1.424 131 C CA -0.662 58.429 59.018 0.123 0.000 1.782 131 C CB -1.888 26.023 27.740 0.285 0.000 1.833 131 C HN 0.720 nan 8.230 nan 0.000 0.532 132 A N 0.793 123.604 122.820 -0.016 0.000 2.943 132 A HA 0.619 4.939 4.320 -0.000 0.000 0.327 132 A C -0.208 177.306 177.584 -0.116 0.000 1.141 132 A CA -0.458 51.395 52.037 -0.307 0.000 0.773 132 A CB 0.263 18.896 19.000 -0.613 0.000 1.143 132 A HN 0.559 nan 8.150 nan 0.000 0.463 133 R N 0.788 121.348 120.500 0.100 0.000 2.486 133 R HA 0.748 5.088 4.340 -0.000 0.000 0.286 133 R C 0.665 177.151 176.300 0.310 0.000 0.999 133 R CA 0.458 56.665 56.100 0.178 0.000 0.993 133 R CB 1.489 31.858 30.300 0.116 0.000 1.084 133 R HN 1.464 nan 8.270 nan 0.000 0.487 134 G N 0.276 109.214 108.800 0.231 0.000 2.610 134 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.304 134 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.304 134 G C -1.262 173.731 174.900 0.156 0.000 1.309 134 G CA -0.911 44.293 45.100 0.172 0.000 0.906 134 G HN 0.425 nan 8.290 nan 0.000 0.521 135 V N -0.146 119.774 119.914 0.011 0.000 2.370 135 V HA 0.534 4.654 4.120 -0.000 0.000 0.283 135 V C 0.562 176.447 176.094 -0.349 0.000 1.023 135 V CA -0.138 62.086 62.300 -0.126 0.000 0.857 135 V CB 1.087 32.840 31.823 -0.117 0.000 0.985 135 V HN 1.313 nan 8.190 nan 0.000 0.443 136 C N 6.475 125.487 119.300 -0.480 0.000 2.281 136 C HA 0.554 5.014 4.460 -0.000 0.000 0.325 136 C C -0.051 174.637 174.990 -0.503 0.000 1.282 136 C CA -0.418 58.249 59.018 -0.585 0.000 1.640 136 C CB -0.382 26.788 27.740 -0.949 0.000 2.288 136 C HN 0.910 nan 8.230 nan 0.000 0.507 137 H N 5.935 124.934 119.070 -0.118 0.000 2.632 137 H HA 0.307 4.863 4.556 -0.000 0.000 0.258 137 H C -0.055 175.235 175.328 -0.063 0.000 1.278 137 H CA -0.294 55.714 56.048 -0.066 0.000 1.352 137 H CB 0.786 30.522 29.762 -0.043 0.000 1.418 137 H HN 0.670 nan 8.280 nan 0.000 0.513 138 I N 4.401 124.977 120.570 0.010 0.000 2.588 138 I HA 0.143 4.313 4.170 -0.000 0.000 0.283 138 I C -1.981 174.146 176.117 0.016 0.000 1.119 138 I CA -1.702 59.596 61.300 -0.004 0.000 1.419 138 I CB 0.762 38.746 38.000 -0.028 0.000 1.394 138 I HN 0.235 nan 8.210 nan 0.000 0.562 139 P HA 0.233 nan 4.420 nan 0.000 0.271 139 P C -0.212 177.089 177.300 0.002 0.000 1.216 139 P CA -0.145 62.960 63.100 0.008 0.000 0.776 139 P CB 0.516 32.222 31.700 0.010 0.000 0.881 140 M N 1.075 120.670 119.600 -0.008 0.000 2.504 140 M HA 0.174 4.654 4.480 -0.000 0.000 0.370 140 M C 1.282 177.545 176.300 -0.062 0.000 1.110 140 M CA -0.220 55.070 55.300 -0.016 0.000 0.938 140 M CB -0.311 32.295 32.600 0.009 0.000 1.460 140 M HN 0.392 nan 8.290 nan 0.000 0.535 141 A N 0.804 123.601 122.820 -0.040 0.000 1.908 141 A HA -0.084 4.235 4.320 -0.000 0.000 0.218 141 A C 1.011 178.587 177.584 -0.014 0.000 1.181 141 A CA 1.592 53.606 52.037 -0.039 0.000 0.627 141 A CB 0.009 18.999 19.000 -0.018 0.000 0.818 141 A HN 0.392 nan 8.150 nan 0.000 0.445 142 E N -1.274 118.937 120.200 0.019 0.000 2.795 142 E HA 0.259 4.609 4.350 -0.000 0.000 0.226 142 E C -2.225 174.422 176.600 0.077 0.000 1.088 142 E CA -1.691 54.753 56.400 0.074 0.000 0.812 142 E CB 1.052 30.801 29.700 0.080 0.000 1.328 142 E HN 0.249 nan 8.360 nan 0.000 0.410 143 P HA -0.066 nan 4.420 nan 0.000 0.218 143 P C -0.104 177.048 177.300 -0.247 0.000 1.149 143 P CA 1.053 64.091 63.100 -0.104 0.000 0.817 143 P CB 0.138 31.779 31.700 -0.098 0.000 0.785 144 F N -2.094 117.960 119.950 0.174 0.000 2.458 144 F HA 0.319 4.846 4.527 -0.000 0.000 0.330 144 F C 0.660 176.555 175.800 0.159 0.000 1.082 144 F CA -1.525 56.600 58.000 0.208 0.000 0.995 144 F CB 0.277 39.401 39.000 0.207 0.000 1.170 144 F HN -0.258 nan 8.300 nan 0.000 0.478 145 C N 6.971 126.475 119.300 0.339 0.000 2.662 145 C HA 0.114 4.574 4.460 -0.000 0.000 0.402 145 C C -0.523 174.622 174.990 0.258 0.000 1.397 145 C CA -1.352 57.822 59.018 0.260 0.000 1.575 145 C CB -0.514 27.370 27.740 0.241 0.000 2.406 145 C HN 0.639 nan 8.230 nan 0.000 0.609 146 P HA -0.130 nan 4.420 nan 0.000 0.216 146 P C 1.249 178.647 177.300 0.164 0.000 1.150 146 P CA 1.643 64.842 63.100 0.165 0.000 0.837 146 P CB 0.180 31.953 31.700 0.122 0.000 0.786 147 K N -0.266 120.254 120.400 0.200 0.000 2.057 147 K HA -0.053 4.266 4.320 -0.000 0.000 0.207 147 K C 2.315 179.104 176.600 0.315 0.000 1.049 147 K CA 1.837 58.233 56.287 0.180 0.000 0.931 147 K CB -1.550 30.991 32.500 0.068 0.000 0.714 147 K HN 0.111 nan 8.250 nan 0.000 0.440 148 T N 0.375 115.204 114.554 0.458 0.000 2.777 148 T HA -0.069 4.280 4.350 -0.000 0.000 0.266 148 T C 1.783 176.604 174.700 0.202 0.000 1.040 148 T CA 1.121 63.445 62.100 0.373 0.000 1.141 148 T CB -0.105 68.937 68.868 0.290 0.000 0.868 148 T HN 0.188 nan 8.240 nan 0.000 0.444 149 R N 0.816 121.419 120.500 0.171 0.000 2.096 149 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 149 R C 2.550 178.899 176.300 0.081 0.000 1.127 149 R CA 1.408 57.569 56.100 0.103 0.000 0.968 149 R CB -0.217 30.138 30.300 0.093 0.000 0.861 149 R HN 0.541 nan 8.270 nan 0.000 0.440 150 E N 0.623 120.878 120.200 0.093 0.000 2.077 150 E HA -0.164 4.186 4.350 -0.000 0.000 0.193 150 E C 1.828 178.463 176.600 0.058 0.000 0.989 150 E CA 1.303 57.741 56.400 0.062 0.000 0.800 150 E CB 0.183 29.914 29.700 0.052 0.000 0.746 150 E HN 0.100 nan 8.360 nan 0.000 0.452 151 V N 1.164 121.130 119.914 0.087 0.000 2.427 151 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 151 V C 2.433 178.561 176.094 0.056 0.000 1.051 151 V CA 1.331 63.678 62.300 0.078 0.000 1.048 151 V CB -0.417 31.481 31.823 0.124 0.000 0.666 151 V HN 0.327 nan 8.190 nan 0.000 0.456 152 L N -0.663 120.594 121.223 0.057 0.000 2.046 152 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 152 L C 2.357 179.239 176.870 0.020 0.000 1.077 152 L CA 1.695 56.554 54.840 0.033 0.000 0.747 152 L CB -0.434 41.641 42.059 0.028 0.000 0.896 152 L HN 0.262 nan 8.230 nan 0.000 0.432 153 I N -0.441 120.143 120.570 0.022 0.000 2.179 153 I HA -0.269 3.900 4.170 -0.000 0.000 0.242 153 I C 2.611 178.732 176.117 0.007 0.000 1.088 153 I CA 1.161 62.467 61.300 0.011 0.000 1.357 153 I CB -0.196 37.812 38.000 0.013 0.000 1.051 153 I HN 0.251 nan 8.210 nan 0.000 0.409 154 E N 0.906 121.114 120.200 0.013 0.000 2.106 154 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 154 E C 2.027 178.631 176.600 0.007 0.000 0.984 154 E CA 1.847 58.252 56.400 0.008 0.000 0.806 154 E CB -0.246 29.461 29.700 0.012 0.000 0.750 154 E HN 0.315 nan 8.360 nan 0.000 0.458 155 T N 0.078 114.639 114.554 0.011 0.000 2.821 155 T HA -0.050 4.299 4.350 -0.000 0.000 0.267 155 T C 1.799 176.500 174.700 0.002 0.000 1.046 155 T CA 1.329 63.434 62.100 0.008 0.000 1.139 155 T CB -0.444 68.431 68.868 0.012 0.000 0.871 155 T HN 0.342 nan 8.240 nan 0.000 0.454 156 A N 1.610 124.430 122.820 -0.000 0.000 1.933 156 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 156 A C 2.226 179.803 177.584 -0.012 0.000 1.175 156 A CA 1.811 53.844 52.037 -0.007 0.000 0.628 156 A CB -0.493 18.501 19.000 -0.010 0.000 0.814 156 A HN 0.467 nan 8.150 nan 0.000 0.444 157 K N 0.019 120.412 120.400 -0.012 0.000 2.025 157 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 157 K C 1.891 178.486 176.600 -0.010 0.000 1.049 157 K CA 1.586 57.864 56.287 -0.014 0.000 0.933 157 K CB -0.189 32.304 32.500 -0.012 0.000 0.714 157 K HN 0.422 nan 8.250 nan 0.000 0.438 158 K N 0.417 120.814 120.400 -0.005 0.000 2.209 158 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 158 K C 1.769 178.366 176.600 -0.004 0.000 1.048 158 K CA 0.944 57.229 56.287 -0.004 0.000 0.940 158 K CB 0.012 32.512 32.500 -0.001 0.000 0.729 158 K HN 0.231 nan 8.250 nan 0.000 0.451 159 L N -0.302 120.918 121.223 -0.005 0.000 2.592 159 L HA 0.113 4.453 4.340 -0.000 0.000 0.227 159 L C 0.977 177.842 176.870 -0.007 0.000 1.127 159 L CA 0.135 54.972 54.840 -0.005 0.000 0.884 159 L CB 0.059 42.115 42.059 -0.004 0.000 1.065 159 L HN 0.368 nan 8.230 nan 0.000 0.457 160 G N 0.991 109.785 108.800 -0.010 0.000 2.179 160 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.257 160 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.257 160 G C 0.144 175.035 174.900 -0.016 0.000 1.010 160 G CA 0.007 45.099 45.100 -0.012 0.000 0.736 160 G HN 0.254 nan 8.290 nan 0.000 0.513 161 L N -0.218 120.995 121.223 -0.018 0.000 2.350 161 L HA 0.444 4.784 4.340 -0.000 0.000 0.275 161 L C 1.363 178.210 176.870 -0.037 0.000 1.099 161 L CA -0.945 53.883 54.840 -0.020 0.000 0.808 161 L CB 0.831 42.881 42.059 -0.014 0.000 1.149 161 L HN 0.090 nan 8.230 nan 0.000 0.442 162 R N 1.586 122.063 120.500 -0.039 0.000 2.404 162 R HA 0.201 4.540 4.340 -0.000 0.000 0.315 162 R C -0.757 175.486 176.300 -0.094 0.000 1.032 162 R CA 0.020 56.075 56.100 -0.075 0.000 0.992 162 R CB 0.397 30.673 30.300 -0.041 0.000 0.959 162 R HN 0.531 nan 8.270 nan 0.000 0.428 163 C N 4.492 123.688 119.300 -0.174 0.000 2.782 163 C HA 0.345 4.805 4.460 -0.000 0.000 0.328 163 C C -0.796 174.038 174.990 -0.259 0.000 1.145 163 C CA -0.754 58.183 59.018 -0.134 0.000 1.358 163 C CB 1.201 28.908 27.740 -0.056 0.000 1.841 163 C HN 0.797 nan 8.230 nan 0.000 0.477 164 H N 3.721 122.789 119.070 -0.005 0.000 2.517 164 H HA 0.226 4.782 4.556 -0.000 0.000 0.317 164 H C 0.883 176.203 175.328 -0.013 0.000 1.080 164 H CA -0.075 55.971 56.048 -0.004 0.000 1.301 164 H CB 1.969 31.730 29.762 -0.002 0.000 1.425 164 H HN 0.746 nan 8.280 nan 0.000 0.471 165 S N 2.586 118.326 115.700 0.067 0.000 2.555 165 S HA -0.045 4.425 4.470 -0.000 0.000 0.230 165 S C 0.734 175.351 174.600 0.027 0.000 0.978 165 S CA 0.547 58.767 58.200 0.034 0.000 0.934 165 S CB 0.023 63.235 63.200 0.020 0.000 0.766 165 S HN 0.655 nan 8.310 nan 0.000 0.533 166 K N -1.248 119.176 120.400 0.040 0.000 2.578 166 K HA 0.680 4.999 4.320 -0.000 0.000 0.287 166 K C -0.840 175.757 176.600 -0.005 0.000 1.010 166 K CA -1.038 55.251 56.287 0.003 0.000 0.889 166 K CB 1.158 33.665 32.500 0.012 0.000 1.514 166 K HN -0.012 nan 8.250 nan 0.000 0.424 167 G N 0.430 109.208 108.800 -0.037 0.000 2.405 167 G HA2 0.330 4.290 3.960 -0.000 0.000 0.303 167 G HA3 0.330 4.290 3.960 -0.000 0.000 0.303 167 G C -1.652 173.228 174.900 -0.034 0.000 1.644 167 G CA -0.762 44.314 45.100 -0.039 0.000 0.899 167 G HN 0.451 nan 8.290 nan 0.000 0.667 168 T N 1.956 116.508 114.554 -0.003 0.000 2.743 168 T HA 0.492 4.842 4.350 -0.000 0.000 0.292 168 T C 0.235 174.966 174.700 0.052 0.000 0.972 168 T CA -0.189 61.934 62.100 0.037 0.000 0.967 168 T CB 1.169 70.061 68.868 0.040 0.000 0.926 168 T HN 0.595 nan 8.240 nan 0.000 0.459 169 M N 5.469 125.134 119.600 0.109 0.000 2.113 169 M HA 0.494 4.974 4.480 -0.000 0.000 0.352 169 M C -0.686 175.681 176.300 0.112 0.000 1.170 169 M CA -0.672 54.690 55.300 0.104 0.000 1.053 169 M CB 0.828 33.515 32.600 0.145 0.000 1.601 169 M HN 0.396 nan 8.290 nan 0.000 0.459 170 V N 6.114 126.030 119.914 0.004 0.000 2.407 170 V HA 0.583 4.703 4.120 -0.000 0.000 0.278 170 V C -0.606 175.426 176.094 -0.103 0.000 1.037 170 V CA -0.031 62.219 62.300 -0.083 0.000 0.900 170 V CB 1.411 33.023 31.823 -0.351 0.000 0.983 170 V HN 0.935 nan 8.190 nan 0.000 0.459 171 T N 8.888 123.406 114.554 -0.059 0.000 2.756 171 T HA 0.490 4.840 4.350 -0.000 0.000 0.290 171 T C -0.023 174.634 174.700 -0.071 0.000 0.985 171 T CA -0.117 61.947 62.100 -0.059 0.000 0.955 171 T CB 0.480 69.302 68.868 -0.076 0.000 0.930 171 T HN 0.741 nan 8.240 nan 0.000 0.451 172 I N 0.288 120.826 120.570 -0.053 0.000 2.664 172 I HA 0.610 4.780 4.170 -0.000 0.000 0.308 172 I C 1.532 177.660 176.117 0.018 0.000 0.984 172 I CA -0.798 60.499 61.300 -0.004 0.000 1.213 172 I CB 1.181 39.209 38.000 0.047 0.000 1.379 172 I HN 0.341 nan 8.210 nan 0.000 0.501 173 E N 3.113 123.335 120.200 0.037 0.000 2.047 173 E HA 0.142 4.491 4.350 -0.000 0.000 0.191 173 E C 0.981 177.598 176.600 0.027 0.000 0.987 173 E CA 1.624 58.042 56.400 0.031 0.000 0.799 173 E CB -0.486 29.238 29.700 0.040 0.000 0.752 173 E HN 1.109 nan 8.360 nan 0.000 0.449 174 G N -0.359 108.454 108.800 0.022 0.000 2.693 174 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.226 174 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.226 174 G C -1.601 173.289 174.900 -0.016 0.000 1.354 174 G CA 0.009 45.098 45.100 -0.019 0.000 0.873 174 G HN 0.265 nan 8.290 nan 0.000 0.562 175 P HA 0.057 nan 4.420 nan 0.000 0.241 175 P C 0.923 178.094 177.300 -0.215 0.000 1.191 175 P CA 0.686 63.719 63.100 -0.112 0.000 0.771 175 P CB -0.051 31.599 31.700 -0.084 0.000 0.929 176 R N -0.381 120.042 120.500 -0.129 0.000 2.694 176 R HA 0.230 4.570 4.340 -0.000 0.000 0.268 176 R C -0.310 175.912 176.300 -0.129 0.000 1.061 176 R CA -0.422 55.607 56.100 -0.119 0.000 1.133 176 R CB -0.051 30.248 30.300 -0.002 0.000 1.020 176 R HN -0.194 nan 8.270 nan 0.000 0.475 177 F N 0.427 120.407 119.950 0.050 0.000 2.375 177 F HA 0.195 4.722 4.527 -0.000 0.000 0.313 177 F C 0.885 176.729 175.800 0.072 0.000 1.176 177 F CA -0.245 57.791 58.000 0.060 0.000 1.142 177 F CB 0.961 39.989 39.000 0.046 0.000 1.275 177 F HN 0.554 nan 8.300 nan 0.000 0.544 178 S N -0.089 115.808 115.700 0.328 0.000 2.603 178 S HA 0.315 4.785 4.470 -0.000 0.000 0.268 178 S C -0.096 174.580 174.600 0.126 0.000 1.317 178 S CA -0.899 57.430 58.200 0.215 0.000 1.012 178 S CB 0.843 64.204 63.200 0.269 0.000 0.926 178 S HN 0.653 nan 8.310 nan 0.000 0.539 179 S N 1.171 116.905 115.700 0.056 0.000 2.655 179 S HA 0.318 4.787 4.470 -0.000 0.000 0.265 179 S C 1.028 175.625 174.600 -0.005 0.000 1.240 179 S CA -0.717 57.499 58.200 0.028 0.000 0.986 179 S CB 0.611 63.817 63.200 0.010 0.000 0.985 179 S HN 0.751 nan 8.310 nan 0.000 0.562 180 R N 0.089 120.599 120.500 0.016 0.000 2.092 180 R HA -0.022 4.318 4.340 -0.000 0.000 0.231 180 R C 2.327 178.674 176.300 0.078 0.000 1.119 180 R CA 1.213 57.332 56.100 0.032 0.000 0.970 180 R CB -1.001 29.363 30.300 0.106 0.000 0.864 180 R HN 0.831 nan 8.270 nan 0.000 0.440 181 A N 0.996 123.844 122.820 0.047 0.000 1.933 181 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 181 A C 1.843 179.331 177.584 -0.161 0.000 1.175 181 A CA 1.568 53.614 52.037 0.015 0.000 0.628 181 A CB -0.350 18.640 19.000 -0.018 0.000 0.814 181 A HN 0.483 nan 8.150 nan 0.000 0.444 182 E N -0.742 119.285 120.200 -0.289 0.000 2.072 182 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 182 E C 2.286 178.301 176.600 -0.976 0.000 0.985 182 E CA 1.039 57.001 56.400 -0.730 0.000 0.801 182 E CB -0.205 29.146 29.700 -0.583 0.000 0.750 182 E HN 0.557 nan 8.360 nan 0.000 0.452 183 S N 0.100 115.545 115.700 -0.424 0.000 2.353 183 S HA -0.175 4.295 4.470 -0.000 0.000 0.222 183 S C 1.706 176.134 174.600 -0.287 0.000 1.035 183 S CA 1.151 59.211 58.200 -0.233 0.000 1.025 183 S CB -0.250 62.878 63.200 -0.119 0.000 0.902 183 S HN 0.168 nan 8.310 nan 0.000 0.440 184 F N 1.444 121.291 119.950 -0.171 0.000 2.171 184 F HA 0.017 4.544 4.527 -0.001 0.000 0.300 184 F C 2.379 178.014 175.800 -0.275 0.000 1.090 184 F CA 1.421 59.326 58.000 -0.158 0.000 1.293 184 F CB -0.563 38.387 39.000 -0.083 0.000 1.013 184 F HN 0.284 nan 8.300 nan 0.000 0.486 185 M N -1.080 118.357 119.600 -0.272 0.000 2.117 185 M HA -0.235 4.244 4.480 -0.000 0.000 0.262 185 M C 1.979 177.824 176.300 -0.757 0.000 1.065 185 M CA 1.879 56.867 55.300 -0.520 0.000 1.114 185 M CB -0.363 31.809 32.600 -0.714 0.000 1.361 185 M HN 0.039 nan 8.290 nan 0.000 0.408 186 F N 0.671 120.227 119.950 -0.657 0.000 2.216 186 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 186 F C 2.441 178.086 175.800 -0.258 0.000 1.085 186 F CA 1.250 58.916 58.000 -0.557 0.000 1.326 186 F CB -1.132 37.673 39.000 -0.325 0.000 1.027 186 F HN 0.178 nan 8.300 nan 0.000 0.497 187 R N -0.179 120.277 120.500 -0.074 0.000 2.081 187 R HA -0.140 4.199 4.340 -0.000 0.000 0.235 187 R C 2.356 178.655 176.300 -0.002 0.000 1.131 187 R CA 2.018 58.059 56.100 -0.098 0.000 0.960 187 R CB -0.863 29.309 30.300 -0.213 0.000 0.856 187 R HN 0.429 nan 8.270 nan 0.000 0.436 188 T N -2.301 112.264 114.554 0.019 0.000 2.915 188 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 188 T C 1.281 176.151 174.700 0.283 0.000 1.071 188 T CA 0.636 62.807 62.100 0.118 0.000 1.132 188 T CB -0.151 68.791 68.868 0.123 0.000 0.878 188 T HN 0.276 nan 8.240 nan 0.000 0.479 189 W N 1.945 123.286 121.300 0.069 0.000 2.937 189 W HA 0.481 5.141 4.660 -0.000 0.000 0.245 189 W C 1.961 178.502 176.519 0.037 0.000 1.306 189 W CA -0.063 57.322 57.345 0.068 0.000 1.470 189 W CB -1.053 28.481 29.460 0.124 0.000 1.132 189 W HN 0.593 nan 8.180 nan 0.000 0.675 190 G N -0.943 107.993 108.800 0.227 0.000 2.163 190 G HA2 -0.044 3.915 3.960 -0.000 0.000 0.213 190 G HA3 -0.044 3.915 3.960 -0.000 0.000 0.213 190 G C 0.449 175.401 174.900 0.088 0.000 0.991 190 G CA -0.308 44.863 45.100 0.118 0.000 0.653 190 G HN 0.439 nan 8.290 nan 0.000 0.518 191 A N 0.058 122.944 122.820 0.110 0.000 2.425 191 A HA 0.599 4.919 4.320 -0.000 0.000 0.249 191 A C 0.997 178.574 177.584 -0.011 0.000 1.084 191 A CA 0.788 52.858 52.037 0.055 0.000 0.781 191 A CB 0.398 19.428 19.000 0.050 0.000 1.019 191 A HN 0.181 nan 8.150 nan 0.000 0.490 192 D N -0.046 120.341 120.400 -0.022 0.000 2.431 192 D HA 0.168 4.808 4.640 -0.000 0.000 0.227 192 D C 0.523 176.794 176.300 -0.048 0.000 1.030 192 D CA 1.362 55.329 54.000 -0.055 0.000 0.897 192 D CB 0.520 41.286 40.800 -0.055 0.000 1.058 192 D HN 0.486 nan 8.370 nan 0.000 0.500 193 V N -0.999 118.902 119.914 -0.023 0.000 3.130 193 V HA 0.647 4.767 4.120 -0.000 0.000 0.310 193 V C -0.796 175.302 176.094 0.007 0.000 1.158 193 V CA -1.151 61.148 62.300 -0.003 0.000 1.029 193 V CB 3.019 34.837 31.823 -0.008 0.000 1.057 193 V HN -0.044 nan 8.190 nan 0.000 0.436 194 I N 2.645 123.233 120.570 0.031 0.000 2.569 194 I HA 0.745 4.915 4.170 -0.000 0.000 0.290 194 I C -1.388 174.768 176.117 0.064 0.000 1.088 194 I CA -0.138 61.176 61.300 0.023 0.000 1.047 194 I CB 2.028 40.052 38.000 0.041 0.000 1.237 194 I HN 1.189 nan 8.210 nan 0.000 0.421 195 N N 5.867 124.598 118.700 0.052 0.000 3.316 195 N HA 0.471 5.211 4.740 -0.000 0.000 0.300 195 N C -1.181 174.368 175.510 0.064 0.000 1.567 195 N CA -0.796 52.306 53.050 0.086 0.000 0.821 195 N CB 1.304 39.850 38.487 0.097 0.000 1.748 195 N HN 0.611 nan 8.380 nan 0.000 0.603 196 M N -0.569 119.082 119.600 0.085 0.000 2.416 196 M HA 0.208 4.688 4.480 -0.000 0.000 0.337 196 M C 0.216 176.572 176.300 0.094 0.000 1.074 196 M CA 0.064 55.406 55.300 0.070 0.000 0.968 196 M CB 0.676 33.318 32.600 0.070 0.000 1.472 196 M HN 0.821 nan 8.290 nan 0.000 0.539 197 T N -5.571 109.043 114.554 0.099 0.000 3.009 197 T HA 0.135 4.485 4.350 -0.000 0.000 0.267 197 T C 1.452 176.152 174.700 0.001 0.000 0.942 197 T CA 0.281 62.456 62.100 0.125 0.000 0.883 197 T CB 0.001 69.010 68.868 0.235 0.000 1.192 197 T HN -0.013 nan 8.240 nan 0.000 0.524 198 T N 2.593 117.141 114.554 -0.010 0.000 2.684 198 T HA 0.060 4.410 4.350 -0.000 0.000 0.267 198 T C 0.769 175.278 174.700 -0.318 0.000 1.036 198 T CA 1.088 63.166 62.100 -0.037 0.000 1.148 198 T CB -0.279 68.635 68.868 0.076 0.000 0.863 198 T HN 0.295 nan 8.240 nan 0.000 0.436 199 V N 3.732 123.392 119.914 -0.424 0.000 2.481 199 V HA 0.239 4.359 4.120 -0.000 0.000 0.286 199 V C -1.579 174.103 176.094 -0.687 0.000 1.042 199 V CA -1.546 60.383 62.300 -0.618 0.000 0.928 199 V CB 1.567 33.054 31.823 -0.560 0.000 0.986 199 V HN 0.235 nan 8.190 nan 0.000 0.462 200 P HA 0.123 nan 4.420 nan 0.000 0.261 200 P C 0.894 177.818 177.300 -0.627 0.000 1.352 200 P CA 0.069 62.767 63.100 -0.669 0.000 0.891 200 P CB 0.618 32.004 31.700 -0.525 0.000 1.383 201 E N 0.520 120.345 120.200 -0.625 0.000 2.049 201 E HA -0.168 4.182 4.350 -0.000 0.000 0.198 201 E C 1.794 178.014 176.600 -0.632 0.000 1.007 201 E CA 1.296 57.488 56.400 -0.348 0.000 0.809 201 E CB -0.372 29.298 29.700 -0.050 0.000 0.749 201 E HN -0.015 nan 8.360 nan 0.000 0.450 202 V N 0.011 119.396 119.914 -0.883 0.000 2.490 202 V HA -0.184 3.936 4.120 -0.000 0.000 0.250 202 V C 2.102 177.744 176.094 -0.753 0.000 1.061 202 V CA 1.536 63.086 62.300 -1.250 0.000 1.064 202 V CB 0.062 31.241 31.823 -1.074 0.000 0.670 202 V HN 0.202 nan 8.190 nan 0.000 0.461 203 V N 0.051 119.611 119.914 -0.590 0.000 2.307 203 V HA -0.217 3.903 4.120 -0.000 0.000 0.245 203 V C 2.407 178.316 176.094 -0.307 0.000 1.045 203 V CA 2.326 64.398 62.300 -0.381 0.000 1.024 203 V CB -0.599 31.013 31.823 -0.352 0.000 0.651 203 V HN 0.498 nan 8.190 nan 0.000 0.449 204 L N 0.234 121.238 121.223 -0.365 0.000 2.093 204 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 204 L C 2.717 179.558 176.870 -0.049 0.000 1.085 204 L CA 1.429 56.074 54.840 -0.325 0.000 0.755 204 L CB -0.779 40.965 42.059 -0.524 0.000 0.904 204 L HN 0.346 nan 8.230 nan 0.000 0.435 205 A N -0.402 122.321 122.820 -0.161 0.000 1.902 205 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 205 A C 2.392 179.945 177.584 -0.052 0.000 1.181 205 A CA 1.451 53.443 52.037 -0.076 0.000 0.623 205 A CB -0.319 18.574 19.000 -0.177 0.000 0.818 205 A HN 0.162 nan 8.150 nan 0.000 0.443 206 K N -0.077 120.250 120.400 -0.122 0.000 2.026 206 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 206 K C 1.861 178.454 176.600 -0.011 0.000 1.048 206 K CA 1.703 57.946 56.287 -0.073 0.000 0.929 206 K CB -0.401 32.038 32.500 -0.101 0.000 0.713 206 K HN 0.679 nan 8.250 nan 0.000 0.439 207 E N -0.060 120.161 120.200 0.034 0.000 2.204 207 E HA -0.146 4.204 4.350 -0.000 0.000 0.195 207 E C 1.523 178.220 176.600 0.161 0.000 0.990 207 E CA 0.926 57.407 56.400 0.136 0.000 0.821 207 E CB -0.009 29.856 29.700 0.275 0.000 0.750 207 E HN 0.260 nan 8.360 nan 0.000 0.477 208 A N 0.291 123.193 122.820 0.136 0.000 2.238 208 A HA 0.242 4.562 4.320 -0.000 0.000 0.208 208 A C 1.592 179.139 177.584 -0.061 0.000 1.177 208 A CA 0.700 52.735 52.037 -0.004 0.000 0.804 208 A CB -0.251 18.736 19.000 -0.023 0.000 0.823 208 A HN 0.293 nan 8.150 nan 0.000 0.482 209 G N -0.540 108.237 108.800 -0.038 0.000 2.221 209 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.265 209 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.265 209 G C -0.006 174.849 174.900 -0.076 0.000 1.041 209 G CA 0.524 45.586 45.100 -0.063 0.000 0.807 209 G HN 0.496 nan 8.290 nan 0.000 0.502 210 I N -0.072 120.462 120.570 -0.060 0.000 2.437 210 I HA 0.272 4.442 4.170 -0.000 0.000 0.298 210 I C 0.914 176.994 176.117 -0.062 0.000 0.984 210 I CA -1.006 60.247 61.300 -0.079 0.000 1.214 210 I CB 1.654 39.636 38.000 -0.030 0.000 1.365 210 I HN 0.081 nan 8.210 nan 0.000 0.469 211 C N 6.063 125.254 119.300 -0.181 0.000 2.540 211 C HA 0.152 4.612 4.460 -0.000 0.000 0.377 211 C C -0.041 174.968 174.990 0.031 0.000 1.274 211 C CA -0.201 58.742 59.018 -0.124 0.000 1.718 211 C CB -1.660 25.838 27.740 -0.404 0.000 2.391 211 C HN 0.494 nan 8.230 nan 0.000 0.565 212 Y N 2.742 123.037 120.300 -0.007 0.000 2.377 212 Y HA 0.678 5.228 4.550 -0.000 0.000 0.339 212 Y C -0.009 175.996 175.900 0.175 0.000 1.011 212 Y CA -0.390 57.737 58.100 0.045 0.000 1.093 212 Y CB 0.898 39.346 38.460 -0.019 0.000 1.201 212 Y HN 0.765 nan 8.280 nan 0.000 0.455 213 A N 3.513 126.227 122.820 -0.176 0.000 2.539 213 A HA 0.714 5.034 4.320 -0.000 0.000 0.296 213 A C -1.426 176.028 177.584 -0.218 0.000 1.073 213 A CA -0.626 51.430 52.037 0.032 0.000 0.700 213 A CB 1.678 20.715 19.000 0.062 0.000 1.296 213 A HN 0.649 nan 8.150 nan 0.000 0.405 214 S N 0.947 116.635 115.700 -0.020 0.000 2.561 214 S HA 0.640 5.110 4.470 -0.000 0.000 0.303 214 S C -0.977 173.595 174.600 -0.046 0.000 1.110 214 S CA -0.461 57.713 58.200 -0.044 0.000 1.034 214 S CB 0.366 63.658 63.200 0.153 0.000 1.010 214 S HN 0.532 nan 8.310 nan 0.000 0.482 215 I N 4.417 124.967 120.570 -0.032 0.000 2.287 215 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 215 I C 0.510 176.629 176.117 0.005 0.000 1.069 215 I CA -0.388 60.902 61.300 -0.016 0.000 1.237 215 I CB 0.838 38.831 38.000 -0.012 0.000 1.418 215 I HN 0.712 nan 8.210 nan 0.000 0.481 216 A N 7.177 129.998 122.820 0.003 0.000 2.301 216 A HA 0.680 5.000 4.320 -0.000 0.000 0.298 216 A C -0.394 177.203 177.584 0.021 0.000 1.185 216 A CA -0.476 51.573 52.037 0.019 0.000 0.830 216 A CB 0.810 19.815 19.000 0.009 0.000 1.112 216 A HN 0.683 nan 8.150 nan 0.000 0.508 217 M N 3.853 123.468 119.600 0.026 0.000 2.072 217 M HA 0.619 5.099 4.480 -0.000 0.000 0.331 217 M C -0.025 176.279 176.300 0.007 0.000 1.004 217 M CA -0.456 54.855 55.300 0.019 0.000 0.952 217 M CB 0.979 33.592 32.600 0.021 0.000 1.511 217 M HN 0.831 nan 8.290 nan 0.000 0.422 218 A N 3.440 126.253 122.820 -0.013 0.000 2.492 218 A HA 0.460 4.780 4.320 -0.000 0.000 0.254 218 A C 0.891 178.434 177.584 -0.067 0.000 1.091 218 A CA 0.357 52.363 52.037 -0.052 0.000 0.768 218 A CB -0.475 18.467 19.000 -0.097 0.000 1.028 218 A HN 1.002 nan 8.150 nan 0.000 0.498 219 T N -1.218 113.298 114.554 -0.064 0.000 3.003 219 T HA 0.393 4.742 4.350 -0.000 0.000 0.261 219 T C -0.031 174.608 174.700 -0.101 0.000 1.003 219 T CA 0.553 62.616 62.100 -0.061 0.000 0.917 219 T CB -0.500 68.359 68.868 -0.015 0.000 1.084 219 T HN 0.853 nan 8.240 nan 0.000 0.522 220 D N -1.152 119.162 120.400 -0.144 0.000 2.738 220 D HA 0.272 4.912 4.640 -0.000 0.000 0.308 220 D C -1.254 174.930 176.300 -0.194 0.000 1.311 220 D CA -0.943 52.960 54.000 -0.161 0.000 0.799 220 D CB 0.000 40.728 40.800 -0.120 0.000 1.332 220 D HN -0.110 nan 8.370 nan 0.000 0.441 221 Y N 0.053 120.312 120.300 -0.069 0.000 2.681 221 Y HA 0.274 4.824 4.550 -0.000 0.000 0.267 221 Y C 0.524 176.394 175.900 -0.050 0.000 1.166 221 Y CA -0.148 57.925 58.100 -0.046 0.000 1.209 221 Y CB -0.383 37.926 38.460 -0.253 0.000 1.161 221 Y HN 0.684 nan 8.280 nan 0.000 0.534 222 D N -0.272 120.173 120.400 0.075 0.000 3.771 222 D HA -0.358 4.282 4.640 -0.000 0.000 0.145 222 D C 0.966 177.226 176.300 -0.066 0.000 0.892 222 D CA 2.768 56.786 54.000 0.030 0.000 1.080 222 D CB -0.942 39.983 40.800 0.209 0.000 0.498 222 D HN 0.351 nan 8.370 nan 0.000 0.499 223 C N -0.663 118.614 119.300 -0.037 0.000 3.596 223 C HA 0.558 5.017 4.460 -0.000 0.000 0.268 223 C C 0.975 175.834 174.990 -0.217 0.000 1.912 223 C CA -0.094 58.840 59.018 -0.140 0.000 1.721 223 C CB -1.358 26.331 27.740 -0.085 0.000 3.328 223 C HN 0.544 nan 8.230 nan 0.000 0.500 229 E N 2.271 122.403 120.200 -0.113 0.000 2.292 229 E HA 0.340 4.690 4.350 -0.000 0.000 0.265 229 E C 0.010 176.545 176.600 -0.108 0.000 1.093 229 E CA 0.031 56.377 56.400 -0.089 0.000 0.922 229 E CB 0.517 30.180 29.700 -0.062 0.000 1.001 229 E HN 0.157 nan 8.360 nan 0.000 0.444 230 A N 3.971 126.723 122.820 -0.114 0.000 2.448 230 A HA 0.088 4.408 4.320 -0.000 0.000 0.239 230 A C 0.183 177.666 177.584 -0.169 0.000 1.080 230 A CA -0.402 51.551 52.037 -0.138 0.000 0.779 230 A CB 0.857 19.788 19.000 -0.114 0.000 1.026 230 A HN 0.590 nan 8.150 nan 0.000 0.499 231 V N 1.505 121.268 119.914 -0.251 0.000 2.843 231 V HA 0.509 4.629 4.120 -0.000 0.000 0.305 231 V C 0.494 176.316 176.094 -0.454 0.000 1.065 231 V CA 1.036 63.099 62.300 -0.395 0.000 1.116 231 V CB 1.066 32.510 31.823 -0.631 0.000 0.968 231 V HN 1.739 nan 8.190 nan 0.000 0.487 232 S N 3.578 119.063 115.700 -0.359 0.000 2.588 232 S HA 0.404 4.873 4.470 -0.000 0.000 0.269 232 S C 0.177 174.772 174.600 -0.009 0.000 1.157 232 S CA -0.081 58.032 58.200 -0.144 0.000 0.824 232 S CB 1.356 64.522 63.200 -0.055 0.000 1.126 232 S HN 0.574 nan 8.310 nan 0.000 0.464 233 V N 1.406 121.417 119.914 0.161 0.000 2.332 233 V HA -0.154 3.966 4.120 -0.000 0.000 0.248 233 V C 2.136 178.255 176.094 0.041 0.000 1.055 233 V CA 2.386 64.772 62.300 0.143 0.000 1.038 233 V CB -0.862 31.024 31.823 0.105 0.000 0.651 233 V HN 0.915 nan 8.190 nan 0.000 0.450 234 D N -0.229 120.181 120.400 0.018 0.000 2.117 234 D HA -0.197 4.443 4.640 -0.000 0.000 0.197 234 D C 2.314 178.605 176.300 -0.015 0.000 0.987 234 D CA 1.472 55.470 54.000 -0.004 0.000 0.829 234 D CB -0.233 40.563 40.800 -0.007 0.000 0.961 234 D HN 0.276 nan 8.370 nan 0.000 0.460 235 R N 1.081 121.565 120.500 -0.027 0.000 2.081 235 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 235 R C 2.078 178.357 176.300 -0.035 0.000 1.131 235 R CA 1.030 57.105 56.100 -0.041 0.000 0.960 235 R CB -0.742 29.516 30.300 -0.069 0.000 0.856 235 R HN 0.023 nan 8.270 nan 0.000 0.436 236 V N 0.815 120.715 119.914 -0.024 0.000 2.307 236 V HA -0.206 3.913 4.120 -0.000 0.000 0.245 236 V C 2.343 178.436 176.094 -0.002 0.000 1.045 236 V CA 1.909 64.207 62.300 -0.003 0.000 1.024 236 V CB -0.473 31.379 31.823 0.050 0.000 0.651 236 V HN 0.301 nan 8.190 nan 0.000 0.449 237 L N -0.087 121.132 121.223 -0.007 0.000 2.083 237 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 237 L C 2.567 179.429 176.870 -0.013 0.000 1.083 237 L CA 1.877 56.707 54.840 -0.016 0.000 0.752 237 L CB -0.670 41.371 42.059 -0.030 0.000 0.899 237 L HN 0.353 nan 8.230 nan 0.000 0.433 238 K N 0.066 120.458 120.400 -0.015 0.000 2.026 238 K HA -0.159 4.160 4.320 -0.000 0.000 0.208 238 K C 2.032 178.624 176.600 -0.013 0.000 1.048 238 K CA 1.914 58.192 56.287 -0.014 0.000 0.929 238 K CB -0.063 32.427 32.500 -0.016 0.000 0.713 238 K HN 0.156 nan 8.250 nan 0.000 0.439 239 T N 1.966 116.509 114.554 -0.018 0.000 2.746 239 T HA -0.120 4.230 4.350 -0.000 0.000 0.267 239 T C 1.814 176.507 174.700 -0.011 0.000 1.039 239 T CA 1.354 63.443 62.100 -0.020 0.000 1.142 239 T CB -0.141 68.707 68.868 -0.033 0.000 0.866 239 T HN 0.160 nan 8.240 nan 0.000 0.444 240 L N 0.655 121.875 121.223 -0.004 0.000 2.046 240 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 240 L C 2.724 179.597 176.870 0.004 0.000 1.077 240 L CA 1.334 56.177 54.840 0.005 0.000 0.747 240 L CB -0.447 41.620 42.059 0.013 0.000 0.896 240 L HN 0.211 nan 8.230 nan 0.000 0.432 241 K N 0.525 120.925 120.400 -0.000 0.000 2.103 241 K HA -0.213 4.106 4.320 -0.000 0.000 0.207 241 K C 1.806 178.405 176.600 -0.000 0.000 1.048 241 K CA 1.685 57.972 56.287 0.000 0.000 0.930 241 K CB 0.054 32.552 32.500 -0.003 0.000 0.716 241 K HN 0.404 nan 8.250 nan 0.000 0.444 242 E N -0.375 119.823 120.200 -0.003 0.000 2.285 242 E HA -0.052 4.298 4.350 -0.000 0.000 0.194 242 E C 1.126 177.725 176.600 -0.002 0.000 0.997 242 E CA 0.571 56.969 56.400 -0.003 0.000 0.845 242 E CB 0.165 29.861 29.700 -0.006 0.000 0.782 242 E HN 0.353 nan 8.360 nan 0.000 0.491 243 N N -0.094 118.605 118.700 -0.001 0.000 2.171 243 N HA 0.145 4.885 4.740 -0.000 0.000 0.212 243 N C 1.339 176.852 175.510 0.005 0.000 1.184 243 N CA 0.413 53.463 53.050 0.001 0.000 0.888 243 N CB 0.788 39.274 38.487 -0.001 0.000 1.038 243 N HN 0.019 nan 8.380 nan 0.000 0.517 244 A N 2.656 125.480 122.820 0.007 0.000 1.958 244 A HA -0.285 4.035 4.320 -0.000 0.000 0.221 244 A C 2.009 179.597 177.584 0.008 0.000 1.178 244 A CA 2.169 54.213 52.037 0.011 0.000 0.642 244 A CB -0.992 18.016 19.000 0.013 0.000 0.816 244 A HN 0.616 nan 8.150 nan 0.000 0.453 245 N N -0.197 118.506 118.700 0.005 0.000 2.192 245 N HA -0.230 4.510 4.740 -0.000 0.000 0.188 245 N C 1.443 176.954 175.510 0.003 0.000 1.013 245 N CA 1.847 54.900 53.050 0.003 0.000 0.863 245 N CB -0.384 38.105 38.487 0.002 0.000 0.990 245 N HN 0.596 nan 8.380 nan 0.000 0.430 246 K N 0.165 120.567 120.400 0.003 0.000 2.026 246 K HA -0.010 4.310 4.320 -0.000 0.000 0.208 246 K C 2.357 178.958 176.600 0.002 0.000 1.048 246 K CA 1.407 57.696 56.287 0.002 0.000 0.929 246 K CB -0.341 32.160 32.500 0.003 0.000 0.713 246 K HN 0.345 nan 8.250 nan 0.000 0.439 247 A N 1.989 124.812 122.820 0.005 0.000 1.933 247 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 247 A C 2.096 179.681 177.584 0.001 0.000 1.175 247 A CA 1.703 53.743 52.037 0.004 0.000 0.628 247 A CB -0.401 18.604 19.000 0.009 0.000 0.814 247 A HN 0.254 nan 8.150 nan 0.000 0.444 248 K N -0.200 120.201 120.400 0.002 0.000 2.026 248 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 248 K C 2.208 178.806 176.600 -0.003 0.000 1.048 248 K CA 1.692 57.979 56.287 -0.001 0.000 0.929 248 K CB -0.222 32.278 32.500 0.001 0.000 0.713 248 K HN 0.413 nan 8.250 nan 0.000 0.439 249 S N 1.250 116.949 115.700 -0.002 0.000 2.368 249 S HA -0.145 4.325 4.470 -0.000 0.000 0.225 249 S C 1.735 176.333 174.600 -0.003 0.000 1.030 249 S CA 1.125 59.323 58.200 -0.002 0.000 0.999 249 S CB -0.300 62.899 63.200 -0.002 0.000 0.844 249 S HN 0.280 nan 8.310 nan 0.000 0.459 250 L N 1.855 123.077 121.223 -0.003 0.000 2.017 250 L HA -0.020 4.320 4.340 -0.000 0.000 0.208 250 L C 1.983 178.850 176.870 -0.005 0.000 1.073 250 L CA 1.622 56.460 54.840 -0.003 0.000 0.745 250 L CB -0.699 41.359 42.059 -0.002 0.000 0.894 250 L HN 0.280 nan 8.230 nan 0.000 0.432 251 L N -1.365 119.852 121.223 -0.009 0.000 2.017 251 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 251 L C 2.529 179.390 176.870 -0.016 0.000 1.073 251 L CA 1.393 56.223 54.840 -0.015 0.000 0.745 251 L CB -0.547 41.501 42.059 -0.018 0.000 0.894 251 L HN 0.289 nan 8.230 nan 0.000 0.432 252 L N -0.889 120.326 121.223 -0.012 0.000 2.127 252 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 252 L C 2.449 179.314 176.870 -0.009 0.000 1.089 252 L CA 1.483 56.316 54.840 -0.012 0.000 0.757 252 L CB -0.669 41.385 42.059 -0.008 0.000 0.899 252 L HN 0.315 nan 8.230 nan 0.000 0.434 253 T N -2.298 112.253 114.554 -0.006 0.000 3.009 253 T HA -0.075 4.275 4.350 -0.000 0.000 0.258 253 T C 1.882 176.583 174.700 0.001 0.000 1.063 253 T CA 1.319 63.418 62.100 -0.002 0.000 1.139 253 T CB 0.014 68.882 68.868 0.000 0.000 0.890 253 T HN 0.275 nan 8.240 nan 0.000 0.471 254 T N 2.373 116.927 114.554 0.000 0.000 2.770 254 T HA 0.131 4.481 4.350 -0.000 0.000 0.263 254 T C 2.007 176.707 174.700 -0.001 0.000 1.039 254 T CA 0.655 62.760 62.100 0.007 0.000 1.142 254 T CB -0.350 68.522 68.868 0.007 0.000 0.868 254 T HN 0.265 nan 8.240 nan 0.000 0.435 255 I N 1.500 122.057 120.570 -0.023 0.000 2.194 255 I HA -0.155 4.014 4.170 -0.000 0.000 0.246 255 I C -0.769 175.327 176.117 -0.035 0.000 1.093 255 I CA 1.437 62.708 61.300 -0.048 0.000 1.355 255 I CB -1.189 36.777 38.000 -0.057 0.000 1.046 255 I HN 0.202 nan 8.210 nan 0.000 0.413 256 P HA -0.157 nan 4.420 nan 0.000 0.218 256 P C 1.506 178.815 177.300 0.015 0.000 1.149 256 P CA 1.111 64.208 63.100 -0.005 0.000 0.817 256 P CB -0.020 31.679 31.700 -0.002 0.000 0.785 257 Q N -0.797 119.018 119.800 0.026 0.000 2.167 257 Q HA -0.064 4.276 4.340 -0.000 0.000 0.202 257 Q C 2.198 178.260 176.000 0.104 0.000 0.970 257 Q CA 1.189 57.023 55.803 0.052 0.000 0.855 257 Q CB -0.746 28.022 28.738 0.049 0.000 0.911 257 Q HN 0.379 nan 8.270 nan 0.000 0.438 258 I N -0.117 120.512 120.570 0.097 0.000 2.252 258 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 258 I C 2.120 178.341 176.117 0.174 0.000 1.102 258 I CA 1.145 62.552 61.300 0.179 0.000 1.385 258 I CB -0.500 37.439 38.000 -0.102 0.000 1.064 258 I HN 0.167 nan 8.210 nan 0.000 0.414 259 G N 0.051 108.870 108.800 0.032 0.000 2.625 259 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.214 259 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.214 259 G C 1.442 176.394 174.900 0.087 0.000 1.132 259 G CA 0.909 46.026 45.100 0.028 0.000 0.782 259 G HN 0.516 nan 8.290 nan 0.000 0.538 260 S N -0.532 115.231 115.700 0.105 0.000 2.578 260 S HA 0.235 4.705 4.470 -0.000 0.000 0.231 260 S C 0.873 175.522 174.600 0.082 0.000 0.994 260 S CA 0.363 58.610 58.200 0.078 0.000 0.956 260 S CB 0.160 63.387 63.200 0.046 0.000 0.870 260 S HN 0.354 nan 8.310 nan 0.000 0.494 261 T N -0.793 113.847 114.554 0.144 0.000 2.938 261 T HA 0.651 5.001 4.350 -0.000 0.000 0.285 261 T C -0.737 173.944 174.700 -0.033 0.000 1.028 261 T CA -0.665 61.442 62.100 0.012 0.000 1.005 261 T CB 1.355 70.164 68.868 -0.099 0.000 1.157 261 T HN 0.052 nan 8.240 nan 0.000 0.550 262 E N -0.455 119.601 120.200 -0.240 0.000 2.259 262 E HA 0.381 4.731 4.350 -0.000 0.000 0.281 262 E C -1.230 175.111 176.600 -0.430 0.000 1.027 262 E CA -0.588 55.700 56.400 -0.187 0.000 0.838 262 E CB 0.523 30.141 29.700 -0.136 0.000 1.066 262 E HN 0.756 nan 8.360 nan 0.000 0.401 263 W N 2.263 123.604 121.300 0.068 0.000 2.324 263 W HA 0.112 4.772 4.660 -0.000 0.000 0.316 263 W C 1.844 178.405 176.519 0.070 0.000 0.927 263 W CA 0.409 57.810 57.345 0.093 0.000 1.438 263 W CB -0.112 29.449 29.460 0.168 0.000 1.085 263 W HN 0.652 nan 8.180 nan 0.000 0.532 264 S N 0.384 116.209 115.700 0.209 0.000 2.359 264 S HA -0.338 4.132 4.470 -0.000 0.000 0.223 264 S C 1.647 176.330 174.600 0.138 0.000 1.039 264 S CA 1.949 60.234 58.200 0.142 0.000 1.042 264 S CB -0.631 62.611 63.200 0.071 0.000 0.915 264 S HN 0.439 nan 8.310 nan 0.000 0.439 265 E N 0.790 121.051 120.200 0.101 0.000 2.106 265 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 265 E C 1.942 178.638 176.600 0.159 0.000 0.984 265 E CA 1.486 57.954 56.400 0.114 0.000 0.806 265 E CB -0.343 29.389 29.700 0.054 0.000 0.750 265 E HN 0.667 nan 8.360 nan 0.000 0.458 266 T N 1.387 116.034 114.554 0.154 0.000 2.708 266 T HA -0.111 4.238 4.350 -0.000 0.000 0.266 266 T C 1.857 176.666 174.700 0.181 0.000 1.037 266 T CA 1.120 63.329 62.100 0.182 0.000 1.146 266 T CB -0.150 68.883 68.868 0.276 0.000 0.865 266 T HN 0.159 nan 8.240 nan 0.000 0.435 267 L N 0.029 121.373 121.223 0.201 0.000 2.141 267 L HA -0.057 4.283 4.340 -0.000 0.000 0.209 267 L C 2.562 179.488 176.870 0.094 0.000 1.094 267 L CA 1.267 56.174 54.840 0.111 0.000 0.763 267 L CB -0.558 41.563 42.059 0.103 0.000 0.908 267 L HN 0.334 nan 8.230 nan 0.000 0.437 268 H N 0.547 119.644 119.070 0.046 0.000 2.353 268 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 268 H C 2.010 177.351 175.328 0.022 0.000 1.090 268 H CA 2.106 58.170 56.048 0.026 0.000 1.327 268 H CB -0.017 29.767 29.762 0.037 0.000 1.383 268 H HN 0.307 nan 8.280 nan 0.000 0.508 269 N N -0.425 118.280 118.700 0.008 0.000 2.120 269 N HA -0.113 4.627 4.740 -0.000 0.000 0.188 269 N C 1.810 177.283 175.510 -0.062 0.000 1.024 269 N CA 0.999 54.027 53.050 -0.036 0.000 0.852 269 N CB 0.022 38.544 38.487 0.058 0.000 1.003 269 N HN 0.277 nan 8.380 nan 0.000 0.424 270 L N 1.312 122.516 121.223 -0.032 0.000 2.093 270 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 270 L C 2.542 179.354 176.870 -0.096 0.000 1.085 270 L CA 1.007 55.822 54.840 -0.041 0.000 0.755 270 L CB -0.264 41.782 42.059 -0.022 0.000 0.904 270 L HN 0.193 nan 8.230 nan 0.000 0.435 271 K N 0.600 120.918 120.400 -0.136 0.000 2.026 271 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 271 K C 1.733 178.158 176.600 -0.291 0.000 1.048 271 K CA 1.907 58.082 56.287 -0.186 0.000 0.929 271 K CB -0.105 32.290 32.500 -0.175 0.000 0.713 271 K HN 0.406 nan 8.250 nan 0.000 0.439 272 N N 0.430 118.915 118.700 -0.359 0.000 2.084 272 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 272 N C 2.004 177.333 175.510 -0.302 0.000 1.030 272 N CA 1.438 54.204 53.050 -0.473 0.000 0.849 272 N CB -0.105 38.262 38.487 -0.199 0.000 1.012 272 N HN 0.234 nan 8.380 nan 0.000 0.423 273 M N 1.153 120.698 119.600 -0.092 0.000 2.108 273 M HA -0.180 4.300 4.480 -0.000 0.000 0.261 273 M C 2.106 178.377 176.300 -0.049 0.000 1.066 273 M CA 1.610 56.910 55.300 -0.001 0.000 1.107 273 M CB -0.045 32.557 32.600 0.004 0.000 1.356 273 M HN 0.199 nan 8.290 nan 0.000 0.406 274 A N -0.310 122.448 122.820 -0.103 0.000 1.873 274 A HA -0.247 4.073 4.320 -0.000 0.000 0.215 274 A C 2.017 179.516 177.584 -0.141 0.000 1.186 274 A CA 1.884 53.865 52.037 -0.094 0.000 0.616 274 A CB -0.954 18.003 19.000 -0.071 0.000 0.823 274 A HN 0.729 nan 8.150 nan 0.000 0.442 275 Q N -1.332 118.314 119.800 -0.257 0.000 2.020 275 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 275 Q C 1.332 177.191 176.000 -0.235 0.000 0.982 275 Q CA 1.783 57.391 55.803 -0.325 0.000 0.838 275 Q CB -0.213 28.171 28.738 -0.589 0.000 0.899 275 Q HN 0.598 nan 8.270 nan 0.000 0.423 276 F N 0.132 120.057 119.950 -0.042 0.000 2.802 276 F HA 0.068 4.595 4.527 -0.000 0.000 0.300 276 F C 2.040 177.814 175.800 -0.043 0.000 1.168 276 F CA 0.314 58.293 58.000 -0.035 0.000 1.433 276 F CB 0.037 39.019 39.000 -0.029 0.000 1.115 276 F HN -0.009 nan 8.300 nan 0.000 0.582 277 S N -0.805 114.930 115.700 0.057 0.000 2.558 277 S HA 0.105 4.575 4.470 -0.000 0.000 0.217 277 S C 0.740 175.291 174.600 -0.081 0.000 0.975 277 S CA 0.013 58.214 58.200 0.002 0.000 0.912 277 S CB 0.054 63.227 63.200 -0.045 0.000 0.776 277 S HN -0.068 nan 8.310 nan 0.000 0.526 278 V N 2.832 122.678 119.914 -0.114 0.000 2.465 278 V HA 0.319 4.439 4.120 -0.000 0.000 0.279 278 V C -0.191 175.880 176.094 -0.039 0.000 1.045 278 V CA -0.391 61.801 62.300 -0.181 0.000 0.938 278 V CB 1.152 32.853 31.823 -0.203 0.000 0.986 278 V HN 0.275 nan 8.190 nan 0.000 0.467 279 L N 6.033 127.233 121.223 -0.038 0.000 2.255 279 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 279 L C -0.487 176.404 176.870 0.036 0.000 1.046 279 L CA -0.405 54.450 54.840 0.025 0.000 0.816 279 L CB 1.062 43.151 42.059 0.050 0.000 1.197 279 L HN 0.436 nan 8.230 nan 0.000 0.427 280 L N 4.728 125.981 121.223 0.051 0.000 2.421 280 L HA 0.463 4.803 4.340 -0.000 0.000 0.263 280 L C -1.258 175.643 176.870 0.052 0.000 1.122 280 L CA -1.066 53.810 54.840 0.060 0.000 0.804 280 L CB -0.612 41.485 42.059 0.064 0.000 1.150 280 L HN 0.404 nan 8.230 nan 0.000 0.457 281 P HA 0.000 nan 4.420 nan 0.000 0.216 281 P CA 0.000 63.126 63.100 0.042 0.000 0.800 281 P CB 0.000 31.724 31.700 0.041 0.000 0.726