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 1dt0_1_B DATA FIRST_RESID 1 DATA SEQUENCE AFELPPLPYA HDALQPHISK ETLEFHHDKH HNTYVVNLNN LVPGTEFEGK DATA SEQUENCE TLEEIVKTSS GGIFNNAAQV WNHTFYWNCL SPNAGGQPTG ALADAINAAF DATA SEQUENCE GSFDKFKEEF TKTSVGTFGS GWGWLVKKAD GSLALASTIG AGCPLTIGDT DATA SEQUENCE PLLTCDVWEH AYYIDYRNLR PKYVEAFWNL VNWAFVAEQF EGKTYKV 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.531 177.584 -0.089 0.000 1.274 1 A CA 0.000 52.007 52.037 -0.050 0.000 0.836 1 A CB 0.000 19.035 19.000 0.059 0.000 0.831 2 F N 0.938 120.916 119.950 0.047 0.000 2.545 2 F HA 0.438 4.965 4.527 -0.000 0.000 0.348 2 F C 1.109 176.929 175.800 0.033 0.000 1.163 2 F CA 1.368 59.399 58.000 0.051 0.000 1.331 2 F CB 0.598 39.639 39.000 0.069 0.000 1.138 2 F HN 0.641 nan 8.300 nan 0.000 0.602 3 E N 0.750 121.074 120.200 0.207 0.000 2.369 3 E HA 0.438 4.788 4.350 -0.000 0.000 0.270 3 E C -1.643 175.002 176.600 0.074 0.000 0.909 3 E CA -1.255 55.206 56.400 0.101 0.000 0.775 3 E CB 2.215 31.947 29.700 0.052 0.000 1.270 3 E HN 0.382 nan 8.360 nan 0.000 0.445 4 L N 4.147 125.365 121.223 -0.008 0.000 2.278 4 L HA 0.349 4.689 4.340 -0.000 0.000 0.287 4 L C -2.271 174.582 176.870 -0.028 0.000 1.072 4 L CA -1.459 53.315 54.840 -0.109 0.000 0.819 4 L CB 0.365 42.300 42.059 -0.206 0.000 1.176 4 L HN 0.304 nan 8.230 nan 0.000 0.435 5 P HA 0.199 nan 4.420 nan 0.000 0.271 5 P C -2.635 174.711 177.300 0.077 0.000 1.226 5 P CA -1.049 62.097 63.100 0.077 0.000 0.765 5 P CB -0.020 31.769 31.700 0.149 0.000 0.835 6 P HA -0.012 nan 4.420 nan 0.000 0.269 6 P C 0.058 177.158 177.300 -0.333 0.000 1.211 6 P CA -0.274 62.770 63.100 -0.093 0.000 0.781 6 P CB 0.417 32.057 31.700 -0.100 0.000 0.877 7 L N 4.243 125.061 121.223 -0.674 0.000 2.453 7 L HA 0.147 4.487 4.340 -0.000 0.000 0.272 7 L C -1.373 175.001 176.870 -0.827 0.000 1.182 7 L CA -1.546 52.669 54.840 -1.042 0.000 0.858 7 L CB -0.273 40.994 42.059 -1.320 0.000 1.120 7 L HN 0.300 nan 8.230 nan 0.000 0.474 8 P HA -0.018 nan 4.420 nan 0.000 0.239 8 P C -1.537 175.403 177.300 -0.599 0.000 1.184 8 P CA 0.995 63.671 63.100 -0.707 0.000 0.760 8 P CB -0.052 31.284 31.700 -0.606 0.000 0.884 9 Y N -3.744 116.394 120.300 -0.269 0.000 2.744 9 Y HA 0.733 5.283 4.550 -0.000 0.000 0.330 9 Y C -0.072 175.659 175.900 -0.282 0.000 1.263 9 Y CA -2.778 55.189 58.100 -0.221 0.000 1.065 9 Y CB -0.007 38.343 38.460 -0.183 0.000 1.306 9 Y HN -0.263 nan 8.280 nan 0.000 0.459 10 A N -0.246 122.594 122.820 0.033 0.000 2.386 10 A HA 0.242 4.562 4.320 -0.000 0.000 0.246 10 A C 0.205 177.762 177.584 -0.046 0.000 1.089 10 A CA -0.017 51.998 52.037 -0.037 0.000 0.790 10 A CB -0.304 18.707 19.000 0.019 0.000 1.042 10 A HN 0.976 nan 8.150 nan 0.000 0.497 11 H N -0.203 118.865 119.070 -0.003 0.000 2.491 11 H HA -0.076 4.480 4.556 -0.000 0.000 0.290 11 H C 0.750 176.101 175.328 0.038 0.000 1.050 11 H CA 1.950 58.000 56.048 0.003 0.000 1.309 11 H CB 0.259 30.011 29.762 -0.018 0.000 1.392 11 H HN 0.778 nan 8.280 nan 0.000 0.554 12 D N -0.676 119.797 120.400 0.121 0.000 2.363 12 D HA 0.131 4.771 4.640 -0.000 0.000 0.214 12 D C 1.702 178.020 176.300 0.030 0.000 1.093 12 D CA 0.481 54.527 54.000 0.077 0.000 0.837 12 D CB -0.228 40.608 40.800 0.061 0.000 0.948 12 D HN 0.290 nan 8.370 nan 0.000 0.507 13 A N 0.729 123.555 122.820 0.010 0.000 2.019 13 A HA 0.001 4.321 4.320 -0.000 0.000 0.219 13 A C 2.039 179.555 177.584 -0.113 0.000 1.164 13 A CA 0.645 52.650 52.037 -0.052 0.000 0.644 13 A CB -0.559 18.407 19.000 -0.057 0.000 0.805 13 A HN 0.339 nan 8.150 nan 0.000 0.449 14 L N -0.035 121.120 121.223 -0.114 0.000 2.629 14 L HA 0.077 4.417 4.340 -0.000 0.000 0.230 14 L C 0.345 177.240 176.870 0.042 0.000 1.151 14 L CA -0.331 54.463 54.840 -0.077 0.000 0.924 14 L CB -0.439 41.556 42.059 -0.107 0.000 1.137 14 L HN 0.437 nan 8.230 nan 0.000 0.457 15 Q N 2.205 122.011 119.800 0.010 0.000 2.392 15 Q HA 0.097 4.437 4.340 -0.000 0.000 0.262 15 Q C -1.528 174.393 176.000 -0.132 0.000 1.003 15 Q CA -1.156 54.630 55.803 -0.028 0.000 0.888 15 Q CB 0.652 29.380 28.738 -0.017 0.000 1.260 15 Q HN 0.008 nan 8.270 nan 0.000 0.435 16 P HA 0.107 nan 4.420 nan 0.000 0.254 16 P C -0.117 177.058 177.300 -0.207 0.000 1.620 16 P CA 0.237 63.206 63.100 -0.220 0.000 1.050 16 P CB 0.323 31.904 31.700 -0.198 0.000 1.539 17 H N -0.069 119.076 119.070 0.125 0.000 2.465 17 H HA 0.301 4.857 4.556 -0.000 0.000 0.289 17 H C 0.772 176.292 175.328 0.320 0.000 1.022 17 H CA 0.658 56.833 56.048 0.211 0.000 1.340 17 H CB 0.989 30.818 29.762 0.112 0.000 1.437 17 H HN 0.208 nan 8.280 nan 0.000 0.539 18 I N 1.792 122.555 120.570 0.322 0.000 2.571 18 I HA 0.043 4.212 4.170 -0.000 0.000 0.286 18 I C 0.018 176.275 176.117 0.233 0.000 1.134 18 I CA -0.588 60.926 61.300 0.356 0.000 1.052 18 I CB 2.041 40.277 38.000 0.394 0.000 1.237 18 I HN 0.030 nan 8.210 nan 0.000 0.435 19 S N 4.879 120.699 115.700 0.200 0.000 2.580 19 S HA 0.059 4.529 4.470 -0.000 0.000 0.266 19 S C 1.131 175.840 174.600 0.182 0.000 1.354 19 S CA -0.206 58.082 58.200 0.145 0.000 1.008 19 S CB 1.260 64.527 63.200 0.112 0.000 0.898 19 S HN 0.857 nan 8.310 nan 0.000 0.555 20 K N 0.506 120.992 120.400 0.144 0.000 2.103 20 K HA -0.104 4.215 4.320 -0.000 0.000 0.204 20 K C 2.000 178.707 176.600 0.178 0.000 1.052 20 K CA 1.300 57.682 56.287 0.159 0.000 0.945 20 K CB -0.262 32.303 32.500 0.109 0.000 0.722 20 K HN 0.785 nan 8.250 nan 0.000 0.443 21 E N 0.096 120.403 120.200 0.177 0.000 2.031 21 E HA -0.155 4.194 4.350 -0.000 0.000 0.193 21 E C 1.720 178.544 176.600 0.374 0.000 0.994 21 E CA 1.860 58.407 56.400 0.245 0.000 0.800 21 E CB -0.026 29.821 29.700 0.245 0.000 0.752 21 E HN 0.371 nan 8.360 nan 0.000 0.447 22 T N 1.755 116.513 114.554 0.340 0.000 2.699 22 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 22 T C 1.877 176.879 174.700 0.504 0.000 1.036 22 T CA 0.963 63.306 62.100 0.406 0.000 1.147 22 T CB -0.142 68.955 68.868 0.382 0.000 0.862 22 T HN 0.149 nan 8.240 nan 0.000 0.446 23 L N 0.396 121.878 121.223 0.431 0.000 2.109 23 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 23 L C 2.679 179.799 176.870 0.418 0.000 1.086 23 L CA 1.434 56.528 54.840 0.424 0.000 0.760 23 L CB -0.593 41.648 42.059 0.304 0.000 0.910 23 L HN 0.368 nan 8.230 nan 0.000 0.437 24 E N -0.202 120.153 120.200 0.258 0.000 2.051 24 E HA -0.209 4.141 4.350 -0.000 0.000 0.192 24 E C 2.109 178.724 176.600 0.026 0.000 0.991 24 E CA 1.401 57.791 56.400 -0.017 0.000 0.799 24 E CB -0.083 29.478 29.700 -0.231 0.000 0.748 24 E HN 0.335 nan 8.360 nan 0.000 0.449 25 F N -0.198 119.873 119.950 0.202 0.000 2.098 25 F HA -0.127 4.400 4.527 -0.000 0.000 0.294 25 F C 2.459 178.484 175.800 0.375 0.000 1.107 25 F CA 1.569 59.710 58.000 0.235 0.000 1.234 25 F CB -0.313 38.808 39.000 0.202 0.000 1.002 25 F HN 0.114 nan 8.300 nan 0.000 0.472 26 H N -2.151 117.204 119.070 0.474 0.000 2.387 26 H HA -0.246 4.310 4.556 -0.000 0.000 0.299 26 H C 2.140 177.851 175.328 0.640 0.000 1.099 26 H CA 1.881 58.178 56.048 0.416 0.000 1.315 26 H CB 0.089 30.215 29.762 0.607 0.000 1.380 26 H HN 0.322 nan 8.280 nan 0.000 0.513 27 H N -0.477 118.950 119.070 0.595 0.000 2.361 27 H HA -0.019 4.537 4.556 -0.000 0.000 0.308 27 H C 1.672 177.155 175.328 0.257 0.000 1.053 27 H CA 1.267 57.559 56.048 0.406 0.000 1.377 27 H CB 0.129 29.795 29.762 -0.161 0.000 1.434 27 H HN 0.259 nan 8.280 nan 0.000 0.548 28 D N 0.031 120.472 120.400 0.068 0.000 2.219 28 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 28 D C 1.508 177.759 176.300 -0.081 0.000 0.970 28 D CA 1.151 55.097 54.000 -0.089 0.000 0.851 28 D CB 0.192 40.948 40.800 -0.074 0.000 0.943 28 D HN 0.377 nan 8.370 nan 0.000 0.488 29 K N -1.219 119.196 120.400 0.024 0.000 2.274 29 K HA 0.166 4.486 4.320 -0.000 0.000 0.219 29 K C 2.110 178.680 176.600 -0.051 0.000 1.058 29 K CA -0.065 56.211 56.287 -0.019 0.000 0.920 29 K CB 0.045 32.560 32.500 0.026 0.000 1.124 29 K HN 0.051 nan 8.250 nan 0.000 0.464 30 H N 0.117 119.153 119.070 -0.057 0.000 2.265 30 H HA -0.202 4.354 4.556 -0.000 0.000 0.295 30 H C 2.193 177.409 175.328 -0.185 0.000 1.084 30 H CA 2.192 58.103 56.048 -0.228 0.000 1.261 30 H CB -0.266 29.293 29.762 -0.338 0.000 1.360 30 H HN 0.374 nan 8.280 nan 0.000 0.487 31 H N 0.425 119.544 119.070 0.080 0.000 2.352 31 H HA -0.153 4.403 4.556 -0.000 0.000 0.299 31 H C 2.438 177.791 175.328 0.041 0.000 1.097 31 H CA 1.088 57.196 56.048 0.100 0.000 1.311 31 H CB 0.217 30.140 29.762 0.269 0.000 1.377 31 H HN 0.188 nan 8.280 nan 0.000 0.504 32 N N -0.372 118.339 118.700 0.019 0.000 2.149 32 N HA -0.131 4.609 4.740 -0.000 0.000 0.188 32 N C 1.767 177.241 175.510 -0.061 0.000 1.019 32 N CA 1.923 54.920 53.050 -0.088 0.000 0.857 32 N CB -0.299 38.109 38.487 -0.132 0.000 0.997 32 N HN 0.238 nan 8.380 nan 0.000 0.426 33 T N -0.467 114.007 114.554 -0.133 0.000 2.708 33 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 33 T C 1.252 175.872 174.700 -0.134 0.000 1.037 33 T CA 1.317 63.299 62.100 -0.197 0.000 1.146 33 T CB -0.480 68.169 68.868 -0.365 0.000 0.865 33 T HN 0.271 nan 8.240 nan 0.000 0.435 34 Y N 1.033 121.327 120.300 -0.010 0.000 2.207 34 Y HA -0.095 4.455 4.550 -0.000 0.000 0.287 34 Y C 2.534 178.435 175.900 0.003 0.000 1.156 34 Y CA 0.072 58.171 58.100 -0.002 0.000 1.182 34 Y CB -1.107 37.358 38.460 0.007 0.000 0.979 34 Y HN 0.033 nan 8.280 nan 0.000 0.521 35 V N -1.238 118.778 119.914 0.170 0.000 2.270 35 V HA -0.248 3.872 4.120 -0.000 0.000 0.245 35 V C 2.307 178.445 176.094 0.073 0.000 1.043 35 V CA 1.551 63.911 62.300 0.100 0.000 1.014 35 V CB -0.988 30.869 31.823 0.058 0.000 0.645 35 V HN 0.208 nan 8.190 nan 0.000 0.447 36 V N 0.918 120.856 119.914 0.040 0.000 2.282 36 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 36 V C 2.112 178.229 176.094 0.039 0.000 1.057 36 V CA 2.708 65.025 62.300 0.029 0.000 1.032 36 V CB -1.091 30.728 31.823 -0.006 0.000 0.645 36 V HN 0.656 nan 8.190 nan 0.000 0.447 37 N N -0.124 118.596 118.700 0.034 0.000 2.166 37 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 37 N C 1.759 177.299 175.510 0.052 0.000 1.019 37 N CA 1.135 54.212 53.050 0.044 0.000 0.856 37 N CB -0.204 38.315 38.487 0.053 0.000 0.993 37 N HN 0.348 nan 8.380 nan 0.000 0.426 38 L N 1.574 122.822 121.223 0.042 0.000 2.046 38 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 38 L C 1.239 178.145 176.870 0.059 0.000 1.077 38 L CA 1.724 56.562 54.840 -0.003 0.000 0.747 38 L CB -0.612 41.372 42.059 -0.125 0.000 0.896 38 L HN 0.126 nan 8.230 nan 0.000 0.432 39 N N -0.702 118.060 118.700 0.104 0.000 2.381 39 N HA -0.132 4.608 4.740 -0.000 0.000 0.182 39 N C 1.078 176.654 175.510 0.111 0.000 1.025 39 N CA 0.838 53.978 53.050 0.151 0.000 0.888 39 N CB -0.048 38.527 38.487 0.147 0.000 0.965 39 N HN 0.431 nan 8.380 nan 0.000 0.438 40 N N 0.153 118.901 118.700 0.082 0.000 2.415 40 N HA 0.009 4.749 4.740 -0.000 0.000 0.176 40 N C 1.091 176.647 175.510 0.077 0.000 1.042 40 N CA 0.386 53.477 53.050 0.069 0.000 0.902 40 N CB 0.149 38.666 38.487 0.051 0.000 0.986 40 N HN 0.140 nan 8.380 nan 0.000 0.447 41 L N 0.701 121.973 121.223 0.082 0.000 2.202 41 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 41 L C 2.301 179.249 176.870 0.130 0.000 1.083 41 L CA 0.745 55.640 54.840 0.092 0.000 0.790 41 L CB -1.005 41.097 42.059 0.072 0.000 0.942 41 L HN 0.004 nan 8.230 nan 0.000 0.452 42 V N -2.182 117.822 119.914 0.150 0.000 2.427 42 V HA 0.040 4.160 4.120 -0.000 0.000 0.248 42 V C -1.350 174.854 176.094 0.183 0.000 1.051 42 V CA -0.036 62.394 62.300 0.217 0.000 1.048 42 V CB -2.024 29.962 31.823 0.272 0.000 0.666 42 V HN 0.208 nan 8.190 nan 0.000 0.456 43 P HA 0.250 nan 4.420 nan 0.000 0.260 43 P C 1.005 178.359 177.300 0.089 0.000 1.172 43 P CA 2.277 65.439 63.100 0.103 0.000 0.760 43 P CB 0.106 31.856 31.700 0.083 0.000 0.773 44 G N 1.614 110.457 108.800 0.071 0.000 2.179 44 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.260 44 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.260 44 G C 0.449 175.376 174.900 0.046 0.000 0.977 44 G CA 0.546 45.677 45.100 0.051 0.000 0.641 44 G HN 0.791 nan 8.290 nan 0.000 0.533 45 T N -2.940 111.655 114.554 0.069 0.000 2.892 45 T HA 0.665 5.015 4.350 -0.000 0.000 0.280 45 T C 0.867 175.525 174.700 -0.069 0.000 1.004 45 T CA 0.205 62.325 62.100 0.033 0.000 0.950 45 T CB 1.359 70.328 68.868 0.170 0.000 1.309 45 T HN -0.029 nan 8.240 nan 0.000 0.592 46 E N -0.280 119.742 120.200 -0.296 0.000 2.489 46 E HA 0.105 4.455 4.350 -0.000 0.000 0.193 46 E C 0.188 176.539 176.600 -0.415 0.000 1.057 46 E CA 0.241 56.410 56.400 -0.386 0.000 0.866 46 E CB -0.159 29.238 29.700 -0.505 0.000 0.916 46 E HN 0.630 nan 8.360 nan 0.000 0.500 47 F N 0.390 120.384 119.950 0.074 0.000 2.641 47 F HA 0.212 4.739 4.527 -0.000 0.000 0.302 47 F C 1.883 177.759 175.800 0.127 0.000 1.098 47 F CA -0.274 57.786 58.000 0.100 0.000 1.318 47 F CB 0.191 39.253 39.000 0.104 0.000 1.035 47 F HN -0.056 nan 8.300 nan 0.000 0.551 48 E N 0.452 120.769 120.200 0.195 0.000 2.209 48 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 48 E C 2.325 178.999 176.600 0.123 0.000 0.993 48 E CA 1.197 57.689 56.400 0.154 0.000 0.819 48 E CB -0.124 29.627 29.700 0.085 0.000 0.745 48 E HN 0.519 nan 8.360 nan 0.000 0.477 49 G N 0.113 108.979 108.800 0.110 0.000 2.781 49 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.208 49 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.208 49 G C 0.326 175.284 174.900 0.096 0.000 1.099 49 G CA -0.408 44.735 45.100 0.072 0.000 0.776 49 G HN -0.051 nan 8.290 nan 0.000 0.532 50 K N 1.432 121.933 120.400 0.167 0.000 2.339 50 K HA 0.140 4.460 4.320 -0.000 0.000 0.260 50 K C 0.537 177.285 176.600 0.246 0.000 0.989 50 K CA 0.509 56.918 56.287 0.203 0.000 0.888 50 K CB -0.114 32.551 32.500 0.275 0.000 0.983 50 K HN 0.289 nan 8.250 nan 0.000 0.515 51 T N -1.842 112.852 114.554 0.233 0.000 2.934 51 T HA 0.164 4.514 4.350 -0.000 0.000 0.283 51 T C 1.297 176.230 174.700 0.388 0.000 1.005 51 T CA -0.990 61.281 62.100 0.284 0.000 1.041 51 T CB 1.036 70.015 68.868 0.184 0.000 1.042 51 T HN 0.397 nan 8.240 nan 0.000 0.505 52 L N 1.250 122.800 121.223 0.545 0.000 1.991 52 L HA -0.147 4.193 4.340 -0.000 0.000 0.221 52 L C 2.446 179.413 176.870 0.163 0.000 1.079 52 L CA 2.112 57.150 54.840 0.329 0.000 0.778 52 L CB -1.321 41.001 42.059 0.438 0.000 0.893 52 L HN 0.857 nan 8.230 nan 0.000 0.437 53 E N -0.339 119.977 120.200 0.194 0.000 2.130 53 E HA -0.223 4.127 4.350 -0.000 0.000 0.196 53 E C 2.188 178.781 176.600 -0.012 0.000 0.998 53 E CA 1.580 57.983 56.400 0.005 0.000 0.806 53 E CB -0.236 29.502 29.700 0.063 0.000 0.738 53 E HN 0.579 nan 8.360 nan 0.000 0.459 54 E N -0.044 120.202 120.200 0.077 0.000 2.077 54 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 54 E C 2.178 178.834 176.600 0.092 0.000 0.989 54 E CA 0.872 57.327 56.400 0.091 0.000 0.800 54 E CB -0.123 29.663 29.700 0.143 0.000 0.746 54 E HN 0.323 nan 8.360 nan 0.000 0.452 55 I N 0.789 121.401 120.570 0.071 0.000 2.133 55 I HA -0.228 3.942 4.170 -0.000 0.000 0.238 55 I C 2.707 178.746 176.117 -0.130 0.000 1.074 55 I CA 0.924 62.187 61.300 -0.062 0.000 1.342 55 I CB -0.418 37.479 38.000 -0.171 0.000 1.053 55 I HN 0.043 nan 8.210 nan 0.000 0.404 56 V N -0.085 119.738 119.914 -0.150 0.000 2.828 56 V HA -0.241 3.879 4.120 -0.000 0.000 0.260 56 V C 2.081 178.186 176.094 0.018 0.000 1.101 56 V CA 1.798 64.006 62.300 -0.154 0.000 1.123 56 V CB -0.693 30.921 31.823 -0.349 0.000 0.704 56 V HN 0.373 nan 8.190 nan 0.000 0.493 57 K N 0.200 120.586 120.400 -0.024 0.000 2.361 57 K HA 0.074 4.394 4.320 -0.000 0.000 0.196 57 K C 1.705 178.330 176.600 0.040 0.000 1.039 57 K CA 1.241 57.522 56.287 -0.010 0.000 1.001 57 K CB 0.189 32.666 32.500 -0.038 0.000 0.795 57 K HN 0.791 nan 8.250 nan 0.000 0.495 58 T N -2.751 111.857 114.554 0.090 0.000 3.016 58 T HA 0.071 4.420 4.350 -0.000 0.000 0.271 58 T C 0.802 175.625 174.700 0.205 0.000 0.968 58 T CA -0.443 61.751 62.100 0.156 0.000 0.891 58 T CB 0.303 69.324 68.868 0.256 0.000 1.149 58 T HN 0.025 nan 8.240 nan 0.000 0.524 59 S N 1.974 117.718 115.700 0.073 0.000 2.681 59 S HA 0.778 5.248 4.470 -0.000 0.000 0.270 59 S C 0.065 174.698 174.600 0.056 0.000 1.209 59 S CA -0.020 58.156 58.200 -0.042 0.000 0.988 59 S CB 1.379 64.305 63.200 -0.457 0.000 1.006 59 S HN 0.911 nan 8.310 nan 0.000 0.558 60 S N -1.115 114.621 115.700 0.060 0.000 2.643 60 S HA 0.827 5.297 4.470 -0.000 0.000 0.270 60 S C 0.491 175.144 174.600 0.089 0.000 1.166 60 S CA -0.326 57.875 58.200 0.001 0.000 0.815 60 S CB 0.425 63.602 63.200 -0.038 0.000 1.139 60 S HN 2.450 nan 8.310 nan 0.000 0.472 61 G N 0.903 109.743 108.800 0.067 0.000 2.550 61 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.277 61 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.277 61 G C 0.919 175.912 174.900 0.154 0.000 1.190 61 G CA 0.534 45.694 45.100 0.101 0.000 0.971 61 G HN 1.962 nan 8.290 nan 0.000 0.559 62 G N -0.528 108.345 108.800 0.122 0.000 2.421 62 G HA2 0.206 4.165 3.960 -0.000 0.000 0.217 62 G HA3 0.206 4.165 3.960 -0.000 0.000 0.217 62 G C 1.911 176.864 174.900 0.088 0.000 1.143 62 G CA 1.350 46.521 45.100 0.118 0.000 0.784 62 G HN 0.728 nan 8.290 nan 0.000 0.541 63 I N -0.272 120.333 120.570 0.057 0.000 2.226 63 I HA -0.111 4.059 4.170 -0.000 0.000 0.245 63 I C 2.368 178.436 176.117 -0.081 0.000 1.100 63 I CA 0.952 62.228 61.300 -0.039 0.000 1.374 63 I CB -0.183 37.747 38.000 -0.116 0.000 1.057 63 I HN 0.218 nan 8.210 nan 0.000 0.413 64 F N 2.051 121.915 119.950 -0.142 0.000 2.075 64 F HA -0.265 4.262 4.527 -0.000 0.000 0.297 64 F C 2.385 178.141 175.800 -0.073 0.000 1.113 64 F CA 1.772 59.691 58.000 -0.135 0.000 1.218 64 F CB -0.477 38.465 39.000 -0.097 0.000 0.984 64 F HN 0.052 nan 8.300 nan 0.000 0.472 65 N N 0.931 119.687 118.700 0.093 0.000 2.091 65 N HA -0.240 4.500 4.740 -0.000 0.000 0.193 65 N C 1.391 176.831 175.510 -0.116 0.000 1.021 65 N CA 1.980 55.054 53.050 0.039 0.000 0.862 65 N CB -0.794 37.820 38.487 0.211 0.000 1.018 65 N HN 0.488 nan 8.380 nan 0.000 0.429 66 N N 0.245 118.909 118.700 -0.060 0.000 2.173 66 N HA 0.060 4.800 4.740 -0.000 0.000 0.184 66 N C 1.774 177.178 175.510 -0.178 0.000 1.025 66 N CA 1.076 54.114 53.050 -0.020 0.000 0.852 66 N CB -0.161 38.368 38.487 0.071 0.000 0.998 66 N HN 0.189 nan 8.380 nan 0.000 0.427 67 A N 1.004 123.661 122.820 -0.272 0.000 1.877 67 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 67 A C 2.265 179.649 177.584 -0.334 0.000 1.186 67 A CA 1.850 53.689 52.037 -0.330 0.000 0.620 67 A CB -1.081 17.690 19.000 -0.381 0.000 0.822 67 A HN 0.331 nan 8.150 nan 0.000 0.443 68 A N -1.571 120.902 122.820 -0.578 0.000 1.933 68 A HA -0.156 4.164 4.320 -0.000 0.000 0.218 68 A C 2.114 179.493 177.584 -0.341 0.000 1.175 68 A CA 1.611 53.298 52.037 -0.584 0.000 0.628 68 A CB -0.407 17.934 19.000 -1.098 0.000 0.814 68 A HN 0.476 nan 8.150 nan 0.000 0.444 69 Q N -0.371 119.193 119.800 -0.394 0.000 2.172 69 Q HA -0.052 4.287 4.340 -0.000 0.000 0.200 69 Q C 2.280 178.155 176.000 -0.208 0.000 0.964 69 Q CA 1.312 56.846 55.803 -0.449 0.000 0.855 69 Q CB -0.438 27.546 28.738 -1.256 0.000 0.918 69 Q HN 0.506 nan 8.270 nan 0.000 0.444 70 V N -0.721 119.136 119.914 -0.094 0.000 2.323 70 V HA -0.213 3.907 4.120 -0.000 0.000 0.244 70 V C 1.844 178.093 176.094 0.258 0.000 1.041 70 V CA 1.635 64.048 62.300 0.189 0.000 1.025 70 V CB -0.634 31.293 31.823 0.172 0.000 0.656 70 V HN 0.417 nan 8.190 nan 0.000 0.451 71 W N 1.342 122.646 121.300 0.007 0.000 2.354 71 W HA -0.197 4.462 4.660 -0.000 0.000 0.315 71 W C 2.406 178.925 176.519 -0.001 0.000 1.206 71 W CA 2.247 59.635 57.345 0.072 0.000 1.290 71 W CB -0.418 29.036 29.460 -0.010 0.000 1.152 71 W HN 0.255 nan 8.180 nan 0.000 0.489 72 N N -1.479 117.335 118.700 0.189 0.000 2.091 72 N HA -0.294 4.446 4.740 -0.000 0.000 0.193 72 N C 1.292 176.521 175.510 -0.469 0.000 1.021 72 N CA 1.891 54.758 53.050 -0.305 0.000 0.862 72 N CB -0.513 37.271 38.487 -1.171 0.000 1.018 72 N HN 0.283 nan 8.380 nan 0.000 0.429 73 H N -0.452 118.403 119.070 -0.357 0.000 2.395 73 H HA 0.028 4.584 4.556 -0.000 0.000 0.299 73 H C 2.128 177.211 175.328 -0.407 0.000 1.070 73 H CA 1.369 57.130 56.048 -0.477 0.000 1.356 73 H CB -0.139 29.129 29.762 -0.823 0.000 1.401 73 H HN 0.127 nan 8.280 nan 0.000 0.524 74 T N 0.381 114.954 114.554 0.032 0.000 2.737 74 T HA -0.165 4.185 4.350 -0.000 0.000 0.265 74 T C 1.743 176.310 174.700 -0.221 0.000 1.038 74 T CA 1.244 63.473 62.100 0.214 0.000 1.144 74 T CB -0.498 68.523 68.868 0.255 0.000 0.866 74 T HN 0.231 nan 8.240 nan 0.000 0.434 75 F N 1.069 120.619 119.950 -0.665 0.000 2.095 75 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 75 F C 2.199 177.732 175.800 -0.446 0.000 1.104 75 F CA 1.143 58.655 58.000 -0.814 0.000 1.232 75 F CB -0.541 37.925 39.000 -0.889 0.000 0.987 75 F HN 0.185 nan 8.300 nan 0.000 0.475 76 Y N -0.546 119.570 120.300 -0.307 0.000 2.207 76 Y HA -0.287 4.263 4.550 -0.000 0.000 0.287 76 Y C 1.884 177.568 175.900 -0.361 0.000 1.156 76 Y CA 1.869 59.767 58.100 -0.337 0.000 1.182 76 Y CB -1.066 37.153 38.460 -0.401 0.000 0.979 76 Y HN 0.207 nan 8.280 nan 0.000 0.521 77 W N 0.317 121.435 121.300 -0.303 0.000 2.402 77 W HA -0.113 4.547 4.660 -0.000 0.000 0.286 77 W C 2.108 178.355 176.519 -0.453 0.000 1.221 77 W CA 0.970 58.106 57.345 -0.347 0.000 1.257 77 W CB -0.439 28.886 29.460 -0.226 0.000 1.120 77 W HN 0.065 nan 8.180 nan 0.000 0.551 78 N N -0.799 117.584 118.700 -0.528 0.000 2.396 78 N HA -0.094 4.646 4.740 -0.000 0.000 0.180 78 N C 1.094 175.923 175.510 -1.136 0.000 1.028 78 N CA 0.960 53.413 53.050 -0.995 0.000 0.893 78 N CB -0.275 37.193 38.487 -1.699 0.000 0.967 78 N HN 0.017 nan 8.380 nan 0.000 0.440 79 C N 0.721 119.478 119.300 -0.906 0.000 2.539 79 C HA 0.185 4.645 4.460 -0.000 0.000 0.271 79 C C 0.558 175.266 174.990 -0.470 0.000 1.412 79 C CA -0.059 58.614 59.018 -0.574 0.000 1.729 79 C CB -1.846 25.681 27.740 -0.355 0.000 1.739 79 C HN 0.259 nan 8.230 nan 0.000 0.570 80 L N 0.157 121.143 121.223 -0.396 0.000 2.309 80 L HA 0.747 5.086 4.340 -0.000 0.000 0.261 80 L C -0.230 176.482 176.870 -0.263 0.000 1.021 80 L CA 0.055 54.684 54.840 -0.353 0.000 0.823 80 L CB 1.825 43.688 42.059 -0.327 0.000 1.366 80 L HN 0.121 nan 8.230 nan 0.000 0.423 81 S N -0.637 114.822 115.700 -0.401 0.000 2.614 81 S HA 0.459 4.929 4.470 -0.000 0.000 0.280 81 S C -3.200 171.196 174.600 -0.340 0.000 1.111 81 S CA -1.086 56.877 58.200 -0.395 0.000 0.847 81 S CB 1.352 64.465 63.200 -0.144 0.000 1.079 81 S HN 0.353 nan 8.310 nan 0.000 0.452 82 P HA 0.400 nan 4.420 nan 0.000 0.274 82 P C -0.528 176.716 177.300 -0.093 0.000 1.237 82 P CA -0.060 62.939 63.100 -0.168 0.000 0.793 82 P CB -0.258 31.364 31.700 -0.131 0.000 0.977 83 N N -1.768 116.900 118.700 -0.053 0.000 2.714 83 N HA -0.131 4.609 4.740 -0.000 0.000 0.252 83 N C 0.022 175.511 175.510 -0.035 0.000 1.014 83 N CA 0.776 53.809 53.050 -0.028 0.000 0.735 83 N CB -1.312 37.165 38.487 -0.017 0.000 0.924 83 N HN 0.641 nan 8.380 nan 0.000 0.540 84 A N -0.717 122.068 122.820 -0.059 0.000 3.827 84 A HA 1.004 5.324 4.320 -0.000 0.000 0.199 84 A C 1.104 178.660 177.584 -0.047 0.000 0.867 84 A CA 0.204 52.206 52.037 -0.059 0.000 0.776 84 A CB 0.373 19.299 19.000 -0.124 0.000 1.446 84 A HN 1.099 nan 8.150 nan 0.000 0.768 85 G N -2.045 106.717 108.800 -0.063 0.000 2.499 85 G HA2 0.464 4.423 3.960 -0.000 0.000 0.232 85 G HA3 0.464 4.423 3.960 -0.000 0.000 0.232 85 G C 1.404 176.437 174.900 0.220 0.000 1.251 85 G CA 0.872 45.983 45.100 0.017 0.000 0.917 85 G HN 2.963 nan 8.290 nan 0.000 0.580 86 G N -1.276 107.632 108.800 0.180 0.000 2.528 86 G HA2 0.228 4.188 3.960 -0.000 0.000 0.262 86 G HA3 0.228 4.188 3.960 -0.000 0.000 0.262 86 G C -0.006 174.881 174.900 -0.022 0.000 1.200 86 G CA 1.587 46.737 45.100 0.083 0.000 0.951 86 G HN 1.884 nan 8.290 nan 0.000 0.566 87 Q N 0.174 119.722 119.800 -0.420 0.000 2.495 87 Q HA 0.621 4.961 4.340 -0.000 0.000 0.287 87 Q C -2.838 172.431 176.000 -1.218 0.000 1.078 87 Q CA -1.788 53.253 55.803 -1.270 0.000 0.793 87 Q CB 2.834 30.761 28.738 -1.351 0.000 1.459 87 Q HN 0.580 nan 8.270 nan 0.000 0.422 88 P HA 0.153 nan 4.420 nan 0.000 0.281 88 P C -0.781 176.177 177.300 -0.570 0.000 1.249 88 P CA -0.092 62.457 63.100 -0.918 0.000 0.810 88 P CB 1.208 32.308 31.700 -1.000 0.000 1.008 89 T N -2.708 111.654 114.554 -0.320 0.000 2.910 89 T HA 0.719 5.069 4.350 -0.000 0.000 0.287 89 T C 0.480 175.091 174.700 -0.149 0.000 1.050 89 T CA 0.028 61.992 62.100 -0.227 0.000 1.011 89 T CB 1.135 69.909 68.868 -0.157 0.000 1.195 89 T HN 0.780 nan 8.240 nan 0.000 0.540 90 G N 0.638 109.375 108.800 -0.105 0.000 2.525 90 G HA2 0.085 4.045 3.960 -0.000 0.000 0.248 90 G HA3 0.085 4.045 3.960 -0.000 0.000 0.248 90 G C 1.081 175.957 174.900 -0.040 0.000 1.238 90 G CA 0.649 45.721 45.100 -0.048 0.000 0.926 90 G HN 1.713 nan 8.290 nan 0.000 0.574 91 A N -0.850 121.996 122.820 0.043 0.000 1.933 91 A HA 0.228 4.548 4.320 -0.000 0.000 0.218 91 A C 2.629 180.171 177.584 -0.069 0.000 1.175 91 A CA 2.300 54.408 52.037 0.118 0.000 0.628 91 A CB -0.374 18.837 19.000 0.352 0.000 0.814 91 A HN 1.234 nan 8.150 nan 0.000 0.444 92 L N -0.484 120.617 121.223 -0.204 0.000 1.970 92 L HA -0.253 4.087 4.340 -0.000 0.000 0.212 92 L C 2.972 179.570 176.870 -0.454 0.000 1.071 92 L CA 2.019 56.496 54.840 -0.605 0.000 0.751 92 L CB -0.791 41.072 42.059 -0.328 0.000 0.889 92 L HN 0.446 nan 8.230 nan 0.000 0.432 93 A N -0.466 122.149 122.820 -0.341 0.000 1.986 93 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 93 A C 1.795 179.251 177.584 -0.214 0.000 1.171 93 A CA 2.163 54.008 52.037 -0.320 0.000 0.640 93 A CB -0.598 18.214 19.000 -0.315 0.000 0.811 93 A HN 0.549 nan 8.150 nan 0.000 0.451 94 D N -0.179 120.121 120.400 -0.166 0.000 2.123 94 D HA 0.022 4.662 4.640 -0.000 0.000 0.200 94 D C 2.290 178.529 176.300 -0.102 0.000 0.976 94 D CA 1.423 55.363 54.000 -0.100 0.000 0.831 94 D CB -0.516 40.255 40.800 -0.048 0.000 0.974 94 D HN 0.419 nan 8.370 nan 0.000 0.469 95 A N 0.752 123.473 122.820 -0.166 0.000 1.902 95 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 95 A C 2.360 179.869 177.584 -0.124 0.000 1.181 95 A CA 0.945 52.888 52.037 -0.155 0.000 0.623 95 A CB -0.687 18.102 19.000 -0.351 0.000 0.818 95 A HN 0.172 nan 8.150 nan 0.000 0.443 96 I N -0.155 120.331 120.570 -0.139 0.000 2.133 96 I HA -0.256 3.914 4.170 -0.000 0.000 0.238 96 I C 2.203 178.385 176.117 0.110 0.000 1.074 96 I CA 1.323 62.646 61.300 0.038 0.000 1.342 96 I CB -0.462 37.442 38.000 -0.161 0.000 1.053 96 I HN 0.387 nan 8.210 nan 0.000 0.404 97 N N 0.770 119.479 118.700 0.015 0.000 2.272 97 N HA -0.170 4.570 4.740 -0.000 0.000 0.185 97 N C 1.685 177.204 175.510 0.015 0.000 1.014 97 N CA 1.465 54.536 53.050 0.035 0.000 0.870 97 N CB -0.046 38.432 38.487 -0.015 0.000 0.975 97 N HN 0.375 nan 8.380 nan 0.000 0.433 98 A N 0.457 123.261 122.820 -0.027 0.000 2.030 98 A HA 0.302 4.621 4.320 -0.000 0.000 0.215 98 A C 2.186 179.712 177.584 -0.096 0.000 1.164 98 A CA 0.941 52.951 52.037 -0.045 0.000 0.697 98 A CB -0.005 18.971 19.000 -0.040 0.000 0.827 98 A HN 0.288 nan 8.150 nan 0.000 0.457 99 A N -1.620 121.086 122.820 -0.188 0.000 1.997 99 A HA 0.387 4.707 4.320 -0.000 0.000 0.212 99 A C 1.385 178.598 177.584 -0.618 0.000 1.178 99 A CA 0.829 52.598 52.037 -0.447 0.000 0.698 99 A CB -0.241 18.361 19.000 -0.663 0.000 0.842 99 A HN 0.414 nan 8.150 nan 0.000 0.458 100 F N -1.638 118.364 119.950 0.086 0.000 2.706 100 F HA 0.406 4.933 4.527 -0.000 0.000 0.308 100 F C 1.891 177.732 175.800 0.069 0.000 1.095 100 F CA 0.321 58.385 58.000 0.107 0.000 1.244 100 F CB 0.591 39.708 39.000 0.195 0.000 1.063 100 F HN 0.358 nan 8.300 nan 0.000 0.582 101 G N 0.484 109.373 108.800 0.147 0.000 2.454 101 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.225 101 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.225 101 G C 0.356 175.313 174.900 0.095 0.000 1.138 101 G CA 0.260 45.419 45.100 0.097 0.000 0.667 101 G HN 0.856 nan 8.290 nan 0.000 0.512 102 S N -1.553 114.232 115.700 0.142 0.000 2.595 102 S HA 0.600 5.070 4.470 -0.000 0.000 0.270 102 S C 0.260 174.956 174.600 0.160 0.000 1.145 102 S CA 0.459 58.727 58.200 0.113 0.000 0.825 102 S CB 0.753 63.997 63.200 0.075 0.000 1.107 102 S HN 1.321 nan 8.310 nan 0.000 0.461 103 F N 1.692 121.609 119.950 -0.055 0.000 2.171 103 F HA 0.056 4.583 4.527 -0.000 0.000 0.300 103 F C 1.626 177.398 175.800 -0.047 0.000 1.090 103 F CA 2.053 59.989 58.000 -0.107 0.000 1.293 103 F CB -0.341 38.511 39.000 -0.246 0.000 1.013 103 F HN 0.719 nan 8.300 nan 0.000 0.486 104 D N 0.153 120.531 120.400 -0.038 0.000 2.144 104 D HA -0.129 4.511 4.640 -0.000 0.000 0.200 104 D C 2.104 178.312 176.300 -0.154 0.000 0.978 104 D CA 1.069 54.975 54.000 -0.155 0.000 0.833 104 D CB -0.137 40.638 40.800 -0.042 0.000 0.961 104 D HN 0.269 nan 8.370 nan 0.000 0.470 105 K N -0.318 120.058 120.400 -0.040 0.000 2.296 105 K HA -0.044 4.276 4.320 -0.000 0.000 0.200 105 K C 1.931 178.513 176.600 -0.029 0.000 1.048 105 K CA 0.097 56.386 56.287 0.003 0.000 0.966 105 K CB -0.068 32.486 32.500 0.091 0.000 0.754 105 K HN 0.263 nan 8.250 nan 0.000 0.466 106 F N 2.324 122.113 119.950 -0.268 0.000 2.187 106 F HA -0.041 4.486 4.527 -0.000 0.000 0.295 106 F C 1.905 177.433 175.800 -0.454 0.000 1.091 106 F CA 1.141 58.804 58.000 -0.561 0.000 1.308 106 F CB 0.079 38.718 39.000 -0.602 0.000 1.030 106 F HN -0.220 nan 8.300 nan 0.000 0.487 107 K N 0.497 120.484 120.400 -0.689 0.000 2.057 107 K HA -0.193 4.126 4.320 -0.000 0.000 0.207 107 K C 2.038 178.510 176.600 -0.214 0.000 1.049 107 K CA 1.849 57.710 56.287 -0.711 0.000 0.931 107 K CB -0.344 31.546 32.500 -1.016 0.000 0.714 107 K HN 0.418 nan 8.250 nan 0.000 0.440 108 E N 0.941 121.022 120.200 -0.198 0.000 2.049 108 E HA -0.219 4.130 4.350 -0.000 0.000 0.198 108 E C 1.927 178.491 176.600 -0.060 0.000 1.007 108 E CA 1.487 57.841 56.400 -0.076 0.000 0.809 108 E CB 0.089 29.754 29.700 -0.058 0.000 0.749 108 E HN 0.294 nan 8.360 nan 0.000 0.450 109 E N -0.550 119.581 120.200 -0.115 0.000 2.208 109 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 109 E C 1.752 178.288 176.600 -0.107 0.000 0.988 109 E CA 0.435 56.784 56.400 -0.084 0.000 0.828 109 E CB -0.055 29.621 29.700 -0.040 0.000 0.763 109 E HN 0.220 nan 8.360 nan 0.000 0.478 110 F N 1.149 120.870 119.950 -0.381 0.000 2.206 110 F HA -0.145 4.381 4.527 -0.000 0.000 0.298 110 F C 2.274 177.989 175.800 -0.141 0.000 1.090 110 F CA 1.291 59.106 58.000 -0.308 0.000 1.323 110 F CB -0.109 38.598 39.000 -0.489 0.000 1.028 110 F HN -0.131 nan 8.300 nan 0.000 0.492 111 T N 0.106 114.740 114.554 0.133 0.000 2.777 111 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 111 T C 1.872 176.520 174.700 -0.087 0.000 1.040 111 T CA 1.499 63.623 62.100 0.039 0.000 1.141 111 T CB -0.183 68.770 68.868 0.140 0.000 0.868 111 T HN -0.022 nan 8.240 nan 0.000 0.444 112 K N 0.854 121.216 120.400 -0.063 0.000 2.057 112 K HA 0.001 4.321 4.320 -0.000 0.000 0.207 112 K C 2.520 179.062 176.600 -0.096 0.000 1.049 112 K CA 1.270 57.519 56.287 -0.063 0.000 0.931 112 K CB -0.919 31.562 32.500 -0.032 0.000 0.714 112 K HN 0.190 nan 8.250 nan 0.000 0.440 113 T N 0.006 114.478 114.554 -0.136 0.000 2.788 113 T HA -0.081 4.269 4.350 -0.000 0.000 0.268 113 T C 1.906 176.479 174.700 -0.212 0.000 1.044 113 T CA 1.574 63.583 62.100 -0.152 0.000 1.139 113 T CB -0.180 68.583 68.868 -0.175 0.000 0.867 113 T HN 0.159 nan 8.240 nan 0.000 0.454 114 S N 0.567 116.064 115.700 -0.338 0.000 2.329 114 S HA -0.048 4.422 4.470 -0.000 0.000 0.215 114 S C 2.298 176.762 174.600 -0.226 0.000 1.031 114 S CA 0.835 58.821 58.200 -0.357 0.000 0.985 114 S CB -0.494 62.404 63.200 -0.504 0.000 0.917 114 S HN 0.249 nan 8.310 nan 0.000 0.441 115 V N 1.636 121.431 119.914 -0.197 0.000 2.392 115 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 115 V C 2.296 178.337 176.094 -0.090 0.000 1.059 115 V CA 1.877 64.089 62.300 -0.146 0.000 1.051 115 V CB -1.254 30.495 31.823 -0.123 0.000 0.658 115 V HN 0.609 nan 8.190 nan 0.000 0.455 116 G N -0.825 107.934 108.800 -0.069 0.000 2.956 116 G HA2 -0.035 3.924 3.960 -0.000 0.000 0.207 116 G HA3 -0.035 3.924 3.960 -0.000 0.000 0.207 116 G C 0.623 175.528 174.900 0.009 0.000 1.162 116 G CA 0.207 45.296 45.100 -0.017 0.000 0.796 116 G HN 0.459 nan 8.290 nan 0.000 0.527 117 T N 1.409 115.945 114.554 -0.030 0.000 2.727 117 T HA 0.215 4.565 4.350 -0.000 0.000 0.295 117 T C -0.639 174.061 174.700 0.000 0.000 0.915 117 T CA -0.365 61.729 62.100 -0.011 0.000 1.066 117 T CB 0.565 69.394 68.868 -0.065 0.000 0.891 117 T HN 0.134 nan 8.240 nan 0.000 0.516 118 F N 4.459 124.365 119.950 -0.073 0.000 2.471 118 F HA 0.478 5.005 4.527 -0.000 0.000 0.365 118 F C 1.148 176.877 175.800 -0.119 0.000 1.095 118 F CA 0.908 58.858 58.000 -0.083 0.000 1.174 118 F CB -0.537 38.426 39.000 -0.062 0.000 1.105 118 F HN 0.875 nan 8.300 nan 0.000 0.535 119 G N 3.427 111.760 108.800 -0.778 0.000 2.503 119 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.235 119 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.235 119 G C -0.686 173.886 174.900 -0.546 0.000 1.179 119 G CA -0.358 44.346 45.100 -0.660 0.000 0.944 119 G HN 0.755 nan 8.290 nan 0.000 0.580 120 S N 1.097 116.409 115.700 -0.647 0.000 2.475 120 S HA 0.734 5.204 4.470 -0.000 0.000 0.281 120 S C 0.643 174.888 174.600 -0.591 0.000 1.198 120 S CA 0.771 58.340 58.200 -1.052 0.000 1.063 120 S CB 0.927 62.978 63.200 -1.914 0.000 0.972 120 S HN 2.007 nan 8.310 nan 0.000 0.486 121 G N 1.873 110.444 108.800 -0.381 0.000 2.427 121 G HA2 0.563 4.523 3.960 -0.000 0.000 0.306 121 G HA3 0.563 4.523 3.960 -0.000 0.000 0.306 121 G C -2.547 172.250 174.900 -0.170 0.000 1.280 121 G CA -0.797 44.317 45.100 0.023 0.000 0.837 121 G HN 0.554 nan 8.290 nan 0.000 0.482 122 W N -0.728 120.592 121.300 0.033 0.000 3.032 122 W HA 0.653 5.313 4.660 -0.000 0.000 0.335 122 W C 0.231 176.545 176.519 -0.343 0.000 1.154 122 W CA -0.536 56.663 57.345 -0.242 0.000 1.204 122 W CB 2.267 31.483 29.460 -0.405 0.000 1.416 122 W HN 0.864 nan 8.180 nan 0.000 0.521 123 G N 1.040 109.629 108.800 -0.352 0.000 2.356 123 G HA2 0.634 4.594 3.960 -0.000 0.000 0.322 123 G HA3 0.634 4.594 3.960 -0.000 0.000 0.322 123 G C -1.927 172.683 174.900 -0.483 0.000 1.125 123 G CA -0.461 44.366 45.100 -0.456 0.000 0.885 123 G HN 0.421 nan 8.290 nan 0.000 0.467 124 W N 0.983 122.273 121.300 -0.016 0.000 2.950 124 W HA 0.596 5.256 4.660 -0.000 0.000 0.340 124 W C -0.829 175.971 176.519 0.468 0.000 1.139 124 W CA -1.033 56.486 57.345 0.290 0.000 1.188 124 W CB 2.226 31.820 29.460 0.225 0.000 1.426 124 W HN 0.428 nan 8.180 nan 0.000 0.531 125 L N 4.189 125.976 121.223 0.940 0.000 2.343 125 L HA 0.814 5.154 4.340 -0.000 0.000 0.278 125 L C -0.672 176.587 176.870 0.648 0.000 0.996 125 L CA -0.924 54.414 54.840 0.831 0.000 0.831 125 L CB 0.719 43.319 42.059 0.903 0.000 1.232 125 L HN 0.369 nan 8.230 nan 0.000 0.413 126 V N 2.120 122.338 119.914 0.505 0.000 3.113 126 V HA 0.710 4.830 4.120 -0.000 0.000 0.316 126 V C -0.867 175.422 176.094 0.325 0.000 1.125 126 V CA -0.967 61.551 62.300 0.364 0.000 1.026 126 V CB 1.916 33.868 31.823 0.216 0.000 1.080 126 V HN 0.863 nan 8.190 nan 0.000 0.444 127 K N 1.902 122.461 120.400 0.266 0.000 2.450 127 K HA 0.478 4.798 4.320 -0.000 0.000 0.257 127 K C -0.188 176.504 176.600 0.154 0.000 0.953 127 K CA -0.711 55.725 56.287 0.249 0.000 0.844 127 K CB 1.348 34.032 32.500 0.305 0.000 1.103 127 K HN 0.800 nan 8.250 nan 0.000 0.429 128 K N 1.563 122.040 120.400 0.128 0.000 2.143 128 K HA 0.108 4.428 4.320 -0.000 0.000 0.239 128 K C 1.051 177.685 176.600 0.056 0.000 1.048 128 K CA 0.365 56.698 56.287 0.076 0.000 0.867 128 K CB 0.604 33.144 32.500 0.067 0.000 1.088 128 K HN 0.760 nan 8.250 nan 0.000 0.510 129 A N 1.169 124.008 122.820 0.032 0.000 2.121 129 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 129 A C 0.933 178.529 177.584 0.021 0.000 1.154 129 A CA 1.693 53.742 52.037 0.019 0.000 0.679 129 A CB -0.368 18.636 19.000 0.008 0.000 0.795 129 A HN 0.722 nan 8.150 nan 0.000 0.458 130 D N -2.166 118.252 120.400 0.030 0.000 2.395 130 D HA 0.294 4.934 4.640 -0.000 0.000 0.226 130 D C 1.113 177.438 176.300 0.042 0.000 1.146 130 D CA 0.506 54.522 54.000 0.028 0.000 0.830 130 D CB -0.665 40.150 40.800 0.025 0.000 0.958 130 D HN 0.558 nan 8.370 nan 0.000 0.501 131 G N 0.557 109.391 108.800 0.055 0.000 2.220 131 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.269 131 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.269 131 G C 0.481 175.469 174.900 0.147 0.000 0.977 131 G CA 0.641 45.794 45.100 0.087 0.000 0.634 131 G HN 0.628 nan 8.290 nan 0.000 0.539 132 S N 0.473 116.238 115.700 0.107 0.000 2.592 132 S HA 0.698 5.168 4.470 -0.000 0.000 0.271 132 S C 0.531 175.210 174.600 0.132 0.000 1.326 132 S CA -0.767 57.490 58.200 0.096 0.000 1.024 132 S CB 1.941 65.171 63.200 0.050 0.000 0.921 132 S HN 0.450 nan 8.310 nan 0.000 0.527 133 L N 1.436 122.722 121.223 0.105 0.000 2.399 133 L HA 0.705 5.045 4.340 -0.000 0.000 0.266 133 L C 0.331 177.307 176.870 0.177 0.000 1.114 133 L CA -0.508 54.437 54.840 0.175 0.000 0.804 133 L CB 1.091 43.252 42.059 0.170 0.000 1.146 133 L HN 0.951 nan 8.230 nan 0.000 0.451 134 A N 3.000 126.019 122.820 0.331 0.000 2.604 134 A HA 0.673 4.993 4.320 -0.000 0.000 0.295 134 A C -1.345 176.513 177.584 0.456 0.000 1.067 134 A CA -0.571 51.669 52.037 0.337 0.000 0.683 134 A CB 1.386 20.509 19.000 0.204 0.000 1.281 134 A HN 0.564 nan 8.150 nan 0.000 0.407 135 L N 0.812 122.296 121.223 0.435 0.000 2.334 135 L HA 0.841 5.181 4.340 -0.000 0.000 0.275 135 L C 0.396 177.425 176.870 0.265 0.000 1.036 135 L CA -0.498 54.572 54.840 0.383 0.000 0.807 135 L CB 1.867 44.117 42.059 0.318 0.000 1.231 135 L HN 1.017 nan 8.230 nan 0.000 0.438 136 A N 1.438 124.421 122.820 0.272 0.000 2.549 136 A HA 0.650 4.969 4.320 -0.000 0.000 0.297 136 A C -1.121 176.647 177.584 0.307 0.000 1.061 136 A CA -0.444 51.733 52.037 0.232 0.000 0.690 136 A CB 2.087 21.187 19.000 0.166 0.000 1.287 136 A HN 0.480 nan 8.150 nan 0.000 0.402 137 S N 0.834 116.673 115.700 0.232 0.000 2.596 137 S HA 0.718 5.188 4.470 -0.000 0.000 0.318 137 S C -0.163 174.600 174.600 0.271 0.000 1.097 137 S CA 0.241 58.580 58.200 0.232 0.000 1.080 137 S CB 0.622 63.880 63.200 0.098 0.000 0.991 137 S HN 1.609 nan 8.310 nan 0.000 0.471 138 T N 2.566 117.375 114.554 0.426 0.000 2.918 138 T HA 0.744 5.094 4.350 -0.000 0.000 0.286 138 T C -0.341 174.577 174.700 0.363 0.000 1.026 138 T CA -0.708 61.626 62.100 0.390 0.000 1.031 138 T CB 0.894 70.071 68.868 0.514 0.000 1.046 138 T HN 0.442 nan 8.240 nan 0.000 0.479 139 I N 2.201 122.938 120.570 0.279 0.000 2.412 139 I HA 0.589 4.759 4.170 -0.000 0.000 0.296 139 I C 1.245 177.547 176.117 0.307 0.000 0.987 139 I CA 0.574 62.004 61.300 0.218 0.000 1.180 139 I CB 1.201 39.276 38.000 0.125 0.000 1.340 139 I HN 1.184 nan 8.210 nan 0.000 0.455 140 G N 4.856 113.849 108.800 0.321 0.000 2.609 140 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.288 140 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.288 140 G C 0.561 175.964 174.900 0.838 0.000 1.211 140 G CA 0.294 45.709 45.100 0.524 0.000 0.963 140 G HN 1.094 nan 8.290 nan 0.000 0.541 141 A N 1.215 124.381 122.820 0.577 0.000 2.574 141 A HA 0.703 5.023 4.320 -0.000 0.000 0.283 141 A C 1.253 179.008 177.584 0.284 0.000 1.270 141 A CA 1.367 53.630 52.037 0.377 0.000 0.945 141 A CB -0.335 18.731 19.000 0.110 0.000 1.127 141 A HN 2.189 nan 8.150 nan 0.000 0.522 142 G N -0.605 108.436 108.800 0.402 0.000 2.305 142 G HA2 0.312 4.272 3.960 -0.000 0.000 0.243 142 G HA3 0.312 4.272 3.960 -0.000 0.000 0.243 142 G C -0.184 174.796 174.900 0.133 0.000 1.288 142 G CA 0.421 45.706 45.100 0.308 0.000 0.901 142 G HN 0.625 nan 8.290 nan 0.000 0.516 143 C N 5.026 124.300 119.300 -0.044 0.000 2.431 143 C HA 0.602 5.062 4.460 -0.000 0.000 0.321 143 C C -1.276 173.366 174.990 -0.580 0.000 1.202 143 C CA -1.703 57.052 59.018 -0.438 0.000 1.398 143 C CB 1.695 29.195 27.740 -0.400 0.000 2.047 143 C HN 0.605 nan 8.230 nan 0.000 0.465 144 P HA -0.097 nan 4.420 nan 0.000 0.221 144 P C 1.571 178.592 177.300 -0.465 0.000 1.145 144 P CA 1.242 63.943 63.100 -0.665 0.000 0.795 144 P CB 0.036 31.272 31.700 -0.774 0.000 0.775 145 L N -0.668 120.219 121.223 -0.560 0.000 2.079 145 L HA -0.180 4.160 4.340 -0.000 0.000 0.210 145 L C 2.348 179.054 176.870 -0.275 0.000 1.081 145 L CA 2.330 56.901 54.840 -0.450 0.000 0.752 145 L CB -1.661 40.006 42.059 -0.653 0.000 0.896 145 L HN 0.187 nan 8.230 nan 0.000 0.433 146 T N -2.254 112.163 114.554 -0.228 0.000 3.072 146 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 146 T C 1.309 175.936 174.700 -0.122 0.000 1.127 146 T CA 0.634 62.654 62.100 -0.133 0.000 1.107 146 T CB -0.466 68.351 68.868 -0.085 0.000 0.910 146 T HN 0.499 nan 8.240 nan 0.000 0.513 147 I N -1.889 118.596 120.570 -0.142 0.000 3.976 147 I HA 0.629 4.799 4.170 -0.000 0.000 0.337 147 I C 1.654 177.718 176.117 -0.087 0.000 1.359 147 I CA -0.212 61.025 61.300 -0.105 0.000 1.098 147 I CB -0.367 37.571 38.000 -0.104 0.000 1.027 147 I HN 0.227 nan 8.210 nan 0.000 0.394 148 G N 1.018 109.758 108.800 -0.100 0.000 2.148 148 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 148 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 148 G C -0.203 174.658 174.900 -0.065 0.000 0.981 148 G CA 0.298 45.354 45.100 -0.074 0.000 0.670 148 G HN 0.442 nan 8.290 nan 0.000 0.528 149 D N 0.043 120.389 120.400 -0.091 0.000 2.387 149 D HA 0.615 5.255 4.640 -0.000 0.000 0.251 149 D C 0.397 176.660 176.300 -0.062 0.000 1.141 149 D CA 0.328 54.293 54.000 -0.059 0.000 0.987 149 D CB 0.870 41.628 40.800 -0.071 0.000 1.116 149 D HN 0.024 nan 8.370 nan 0.000 0.491 150 T N 1.866 116.428 114.554 0.014 0.000 2.791 150 T HA 0.440 4.790 4.350 -0.000 0.000 0.288 150 T C -2.558 172.224 174.700 0.135 0.000 0.999 150 T CA -1.393 60.743 62.100 0.060 0.000 0.952 150 T CB 1.705 70.637 68.868 0.106 0.000 0.938 150 T HN 0.067 nan 8.240 nan 0.000 0.444 151 P HA 0.287 nan 4.420 nan 0.000 0.276 151 P C 0.168 177.793 177.300 0.542 0.000 1.243 151 P CA -0.265 62.973 63.100 0.230 0.000 0.768 151 P CB 0.750 32.373 31.700 -0.127 0.000 0.856 152 L N 2.176 123.797 121.223 0.663 0.000 2.547 152 L HA 0.372 4.712 4.340 -0.000 0.000 0.218 152 L C 0.558 177.890 176.870 0.770 0.000 1.048 152 L CA 0.301 55.535 54.840 0.658 0.000 0.859 152 L CB -0.019 42.347 42.059 0.512 0.000 1.128 152 L HN 0.252 nan 8.230 nan 0.000 0.483 153 L N -0.888 120.830 121.223 0.824 0.000 2.472 153 L HA 0.663 5.003 4.340 -0.000 0.000 0.260 153 L C -0.960 176.405 176.870 0.825 0.000 0.963 153 L CA 0.105 55.377 54.840 0.720 0.000 0.829 153 L CB 2.463 44.795 42.059 0.455 0.000 1.348 153 L HN -0.170 nan 8.230 nan 0.000 0.408 154 T N 2.803 117.746 114.554 0.648 0.000 2.903 154 T HA 0.585 4.935 4.350 -0.000 0.000 0.299 154 T C -1.853 173.045 174.700 0.330 0.000 1.093 154 T CA -0.373 61.895 62.100 0.281 0.000 1.002 154 T CB 1.103 69.808 68.868 -0.271 0.000 1.127 154 T HN 0.810 nan 8.240 nan 0.000 0.488 155 C N 4.179 123.491 119.300 0.021 0.000 2.381 155 C HA 0.595 5.055 4.460 -0.000 0.000 0.328 155 C C -0.571 174.226 174.990 -0.322 0.000 1.190 155 C CA -0.839 58.062 59.018 -0.194 0.000 1.369 155 C CB 0.132 27.454 27.740 -0.696 0.000 2.029 155 C HN 0.957 nan 8.230 nan 0.000 0.448 156 D N 3.246 123.321 120.400 -0.542 0.000 2.371 156 D HA 0.209 4.849 4.640 -0.000 0.000 0.256 156 D C 0.945 176.913 176.300 -0.553 0.000 1.193 156 D CA 0.095 53.404 54.000 -1.151 0.000 0.881 156 D CB 1.269 41.005 40.800 -1.774 0.000 1.143 156 D HN 0.593 nan 8.370 nan 0.000 0.473 157 V N 1.365 120.958 119.914 -0.535 0.000 3.319 157 V HA 0.346 4.466 4.120 -0.000 0.000 0.317 157 V C 0.337 176.284 176.094 -0.244 0.000 1.411 157 V CA -1.020 61.141 62.300 -0.232 0.000 1.112 157 V CB -1.153 30.549 31.823 -0.202 0.000 1.031 157 V HN 0.305 nan 8.190 nan 0.000 0.448 158 W N 1.894 122.740 121.300 -0.757 0.000 2.223 158 W HA 0.291 4.951 4.660 -0.000 0.000 0.334 158 W C 1.570 177.548 176.519 -0.901 0.000 1.334 158 W CA 0.101 56.948 57.345 -0.830 0.000 1.246 158 W CB 0.394 29.159 29.460 -1.159 0.000 1.184 158 W HN 0.255 nan 8.180 nan 0.000 0.563 159 E N 0.761 120.580 120.200 -0.634 0.000 2.219 159 E HA -0.298 4.052 4.350 -0.000 0.000 0.198 159 E C 1.877 177.966 176.600 -0.853 0.000 0.998 159 E CA 1.629 57.510 56.400 -0.866 0.000 0.818 159 E CB -0.196 29.183 29.700 -0.535 0.000 0.741 159 E HN 0.661 nan 8.360 nan 0.000 0.477 160 H N -1.237 117.546 119.070 -0.478 0.000 2.546 160 H HA 0.203 4.759 4.556 -0.000 0.000 0.277 160 H C 1.835 176.820 175.328 -0.572 0.000 1.004 160 H CA 0.589 56.340 56.048 -0.496 0.000 1.231 160 H CB 0.064 29.474 29.762 -0.587 0.000 1.382 160 H HN 0.094 nan 8.280 nan 0.000 0.580 161 A N 1.255 123.804 122.820 -0.451 0.000 2.066 161 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 161 A C 1.561 179.080 177.584 -0.108 0.000 1.157 161 A CA 1.171 53.134 52.037 -0.123 0.000 0.670 161 A CB -0.603 18.310 19.000 -0.145 0.000 0.804 161 A HN 0.761 nan 8.150 nan 0.000 0.453 162 Y N -7.386 112.716 120.300 -0.329 0.000 2.515 162 Y HA 0.358 4.908 4.550 -0.000 0.000 0.267 162 Y C 1.553 177.459 175.900 0.009 0.000 1.058 162 Y CA -0.594 57.388 58.100 -0.196 0.000 1.231 162 Y CB -0.301 37.765 38.460 -0.657 0.000 1.350 162 Y HN 0.012 nan 8.280 nan 0.000 0.554 163 Y N 1.993 122.052 120.300 -0.402 0.000 2.139 163 Y HA -0.270 4.280 4.550 -0.000 0.000 0.282 163 Y C 2.154 178.027 175.900 -0.045 0.000 1.179 163 Y CA 2.498 60.486 58.100 -0.186 0.000 1.161 163 Y CB -0.224 38.061 38.460 -0.291 0.000 0.970 163 Y HN 0.217 nan 8.280 nan 0.000 0.511 164 I N -0.388 120.212 120.570 0.050 0.000 2.286 164 I HA -0.307 3.863 4.170 -0.000 0.000 0.248 164 I C 1.404 177.491 176.117 -0.050 0.000 1.115 164 I CA 1.731 63.040 61.300 0.016 0.000 1.392 164 I CB -0.345 37.685 38.000 0.050 0.000 1.065 164 I HN 0.285 nan 8.210 nan 0.000 0.418 165 D N -0.850 119.515 120.400 -0.059 0.000 2.380 165 D HA -0.008 4.632 4.640 -0.000 0.000 0.212 165 D C 1.156 177.092 176.300 -0.607 0.000 1.021 165 D CA 0.985 54.792 54.000 -0.321 0.000 0.884 165 D CB 0.334 40.924 40.800 -0.351 0.000 1.001 165 D HN 0.396 nan 8.370 nan 0.000 0.506 166 Y N 0.111 120.419 120.300 0.014 0.000 2.563 166 Y HA 0.236 4.786 4.550 -0.000 0.000 0.250 166 Y C 1.078 176.881 175.900 -0.162 0.000 1.126 166 Y CA -0.592 57.496 58.100 -0.020 0.000 1.231 166 Y CB 0.687 39.177 38.460 0.051 0.000 1.288 166 Y HN -0.313 nan 8.280 nan 0.000 0.537 167 R N 0.652 120.954 120.500 -0.331 0.000 3.853 167 R HA -0.362 3.978 4.340 -0.000 0.000 0.440 167 R C 0.998 176.927 176.300 -0.619 0.000 0.241 167 R CA 1.986 57.456 56.100 -1.050 0.000 1.395 167 R CB -1.617 28.327 30.300 -0.592 0.000 0.984 167 R HN 0.667 nan 8.270 nan 0.000 0.570 168 N N 1.636 120.178 118.700 -0.263 0.000 2.521 168 N HA 0.054 4.794 4.740 -0.000 0.000 0.188 168 N C 0.728 176.260 175.510 0.037 0.000 1.146 168 N CA 0.298 53.389 53.050 0.067 0.000 0.893 168 N CB -0.097 38.439 38.487 0.083 0.000 0.975 168 N HN 0.320 nan 8.380 nan 0.000 0.451 169 L N 1.347 122.569 121.223 -0.002 0.000 2.437 169 L HA 0.221 4.561 4.340 -0.000 0.000 0.243 169 L C 1.821 178.570 176.870 -0.202 0.000 1.346 169 L CA -0.353 54.464 54.840 -0.038 0.000 1.233 169 L CB -0.035 42.050 42.059 0.043 0.000 1.436 169 L HN 0.302 nan 8.230 nan 0.000 0.416 170 R N 2.094 122.373 120.500 -0.368 0.000 2.091 170 R HA -0.132 4.208 4.340 -0.000 0.000 0.238 170 R C -0.606 175.443 176.300 -0.418 0.000 1.136 170 R CA 1.470 57.125 56.100 -0.741 0.000 0.959 170 R CB -0.605 29.361 30.300 -0.557 0.000 0.856 170 R HN 0.345 nan 8.270 nan 0.000 0.437 171 P HA -0.162 nan 4.420 nan 0.000 0.215 171 P C 0.458 177.645 177.300 -0.188 0.000 1.153 171 P CA 1.407 64.399 63.100 -0.179 0.000 0.853 171 P CB -0.051 31.588 31.700 -0.101 0.000 0.788 172 K N -1.615 118.677 120.400 -0.180 0.000 2.362 172 K HA -0.146 4.174 4.320 -0.000 0.000 0.200 172 K C 2.090 178.390 176.600 -0.500 0.000 1.046 172 K CA 1.048 57.230 56.287 -0.176 0.000 0.952 172 K CB -0.615 31.895 32.500 0.018 0.000 0.753 172 K HN 0.319 nan 8.250 nan 0.000 0.466 173 Y N 0.965 120.770 120.300 -0.826 0.000 2.269 173 Y HA -0.107 4.443 4.550 -0.000 0.000 0.294 173 Y C 1.931 177.514 175.900 -0.529 0.000 1.120 173 Y CA 0.631 58.114 58.100 -1.029 0.000 1.159 173 Y CB -0.282 37.651 38.460 -0.878 0.000 1.024 173 Y HN -0.277 nan 8.280 nan 0.000 0.532 174 V N 1.572 121.084 119.914 -0.670 0.000 2.343 174 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 174 V C 2.436 178.243 176.094 -0.478 0.000 1.051 174 V CA 2.279 64.128 62.300 -0.753 0.000 1.036 174 V CB -0.784 30.739 31.823 -0.500 0.000 0.654 174 V HN 0.567 nan 8.190 nan 0.000 0.451 175 E N 0.714 120.783 120.200 -0.218 0.000 2.085 175 E HA -0.237 4.113 4.350 -0.000 0.000 0.194 175 E C 2.089 178.722 176.600 0.055 0.000 0.994 175 E CA 1.547 57.978 56.400 0.052 0.000 0.801 175 E CB -0.190 29.541 29.700 0.051 0.000 0.743 175 E HN 0.568 nan 8.360 nan 0.000 0.453 176 A N 0.357 123.132 122.820 -0.074 0.000 2.119 176 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 176 A C 1.826 179.356 177.584 -0.091 0.000 1.152 176 A CA 0.563 52.610 52.037 0.018 0.000 0.708 176 A CB -0.712 18.388 19.000 0.167 0.000 0.805 176 A HN 0.571 nan 8.150 nan 0.000 0.460 177 F N -1.500 118.183 119.950 -0.445 0.000 2.325 177 F HA -0.053 4.474 4.527 -0.000 0.000 0.299 177 F C 1.743 177.317 175.800 -0.377 0.000 1.090 177 F CA 0.736 58.433 58.000 -0.504 0.000 1.392 177 F CB -0.263 38.264 39.000 -0.789 0.000 1.053 177 F HN 0.338 nan 8.300 nan 0.000 0.521 178 W N 1.668 122.845 121.300 -0.204 0.000 2.374 178 W HA -0.136 4.524 4.660 -0.000 0.000 0.288 178 W C 1.741 178.067 176.519 -0.323 0.000 1.218 178 W CA 1.083 58.256 57.345 -0.287 0.000 1.245 178 W CB -0.565 28.877 29.460 -0.031 0.000 1.126 178 W HN 0.065 nan 8.180 nan 0.000 0.545 179 N N 0.266 118.882 118.700 -0.139 0.000 2.571 179 N HA -0.019 4.721 4.740 -0.000 0.000 0.189 179 N C 1.018 176.297 175.510 -0.386 0.000 1.154 179 N CA 0.442 53.300 53.050 -0.319 0.000 0.907 179 N CB -0.143 37.897 38.487 -0.744 0.000 0.977 179 N HN 0.223 nan 8.380 nan 0.000 0.449 180 L N -0.228 120.744 121.223 -0.419 0.000 2.920 180 L HA 0.227 4.567 4.340 -0.000 0.000 0.257 180 L C 0.001 176.572 176.870 -0.499 0.000 1.150 180 L CA -0.143 54.456 54.840 -0.403 0.000 0.959 180 L CB 0.595 42.442 42.059 -0.353 0.000 1.321 180 L HN -0.115 nan 8.230 nan 0.000 0.555 181 V N 1.518 121.038 119.914 -0.657 0.000 2.720 181 V HA -0.175 3.945 4.120 -0.000 0.000 0.307 181 V C 0.615 176.302 176.094 -0.679 0.000 1.071 181 V CA 0.541 62.331 62.300 -0.850 0.000 1.199 181 V CB 0.405 31.511 31.823 -1.194 0.000 0.900 181 V HN 0.395 nan 8.190 nan 0.000 0.494 182 N N 3.463 121.832 118.700 -0.552 0.000 2.949 182 N HA 0.154 4.894 4.740 -0.000 0.000 0.243 182 N C 0.612 176.023 175.510 -0.166 0.000 1.113 182 N CA -0.479 52.409 53.050 -0.271 0.000 0.980 182 N CB 0.243 38.624 38.487 -0.176 0.000 1.256 182 N HN 0.777 nan 8.380 nan 0.000 0.508 183 W N 2.096 123.401 121.300 0.009 0.000 2.364 183 W HA -0.152 4.508 4.660 -0.000 0.000 0.281 183 W C 2.302 178.844 176.519 0.039 0.000 1.219 183 W CA 0.497 57.851 57.345 0.015 0.000 1.220 183 W CB 0.170 29.601 29.460 -0.050 0.000 1.127 183 W HN 0.589 nan 8.180 nan 0.000 0.556 184 A N -0.135 122.830 122.820 0.242 0.000 1.902 184 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 184 A C 1.701 179.396 177.584 0.185 0.000 1.181 184 A CA 1.454 53.599 52.037 0.181 0.000 0.623 184 A CB -1.163 17.918 19.000 0.135 0.000 0.818 184 A HN 0.357 nan 8.150 nan 0.000 0.443 185 F N 0.871 120.843 119.950 0.037 0.000 2.102 185 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 185 F C 2.250 178.095 175.800 0.074 0.000 1.105 185 F CA 1.936 59.942 58.000 0.009 0.000 1.239 185 F CB -0.344 38.587 39.000 -0.115 0.000 0.991 185 F HN 0.030 nan 8.300 nan 0.000 0.474 186 V N 0.801 120.825 119.914 0.182 0.000 2.287 186 V HA -0.356 3.764 4.120 -0.000 0.000 0.248 186 V C 2.777 178.999 176.094 0.213 0.000 1.053 186 V CA 1.916 64.349 62.300 0.222 0.000 1.027 186 V CB -1.833 30.240 31.823 0.418 0.000 0.646 186 V HN 0.491 nan 8.190 nan 0.000 0.447 187 A N -0.506 122.450 122.820 0.227 0.000 1.883 187 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 187 A C 2.211 179.903 177.584 0.180 0.000 1.186 187 A CA 2.102 54.276 52.037 0.228 0.000 0.624 187 A CB -0.593 18.513 19.000 0.176 0.000 0.822 187 A HN 0.618 nan 8.150 nan 0.000 0.444 188 E N -0.744 119.491 120.200 0.058 0.000 2.118 188 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 188 E C 2.341 178.938 176.600 -0.006 0.000 0.992 188 E CA 1.364 57.762 56.400 -0.003 0.000 0.804 188 E CB -0.086 29.562 29.700 -0.088 0.000 0.741 188 E HN 0.581 nan 8.360 nan 0.000 0.458 189 Q N -0.057 119.724 119.800 -0.032 0.000 2.046 189 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 189 Q C 1.996 178.111 176.000 0.190 0.000 0.975 189 Q CA 1.068 56.919 55.803 0.080 0.000 0.836 189 Q CB -0.812 28.017 28.738 0.151 0.000 0.896 189 Q HN 0.369 nan 8.270 nan 0.000 0.428 190 F N 1.515 121.521 119.950 0.093 0.000 2.032 190 F HA -0.243 4.284 4.527 -0.000 0.000 0.297 190 F C 0.239 176.083 175.800 0.074 0.000 1.125 190 F CA 1.309 59.370 58.000 0.102 0.000 1.202 190 F CB 0.485 39.540 39.000 0.092 0.000 0.958 190 F HN 0.013 nan 8.300 nan 0.000 0.491 191 E N 0.147 120.215 120.200 -0.219 0.000 2.448 191 E HA 0.453 4.803 4.350 -0.000 0.000 0.288 191 E C -0.112 176.422 176.600 -0.110 0.000 0.936 191 E CA 0.374 56.572 56.400 -0.337 0.000 0.809 191 E CB 0.995 30.313 29.700 -0.636 0.000 1.408 191 E HN 0.519 nan 8.360 nan 0.000 0.393 192 G N 2.340 111.103 108.800 -0.063 0.000 2.439 192 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.186 192 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.186 192 G C -1.089 173.813 174.900 0.004 0.000 1.260 192 G CA -0.909 44.180 45.100 -0.019 0.000 1.020 192 G HN 0.123 nan 8.290 nan 0.000 0.470 193 K N 2.560 122.971 120.400 0.019 0.000 2.294 193 K HA 0.349 4.669 4.320 -0.000 0.000 0.288 193 K C 0.358 176.991 176.600 0.055 0.000 1.072 193 K CA 0.265 56.574 56.287 0.036 0.000 0.960 193 K CB -0.341 32.184 32.500 0.042 0.000 1.043 193 K HN 0.654 nan 8.250 nan 0.000 0.455 194 T N 1.949 116.551 114.554 0.080 0.000 2.919 194 T HA 0.016 4.366 4.350 -0.000 0.000 0.302 194 T C 0.291 175.117 174.700 0.210 0.000 1.031 194 T CA -0.598 61.590 62.100 0.146 0.000 1.127 194 T CB 0.404 69.369 68.868 0.161 0.000 0.952 194 T HN 0.375 nan 8.240 nan 0.000 0.540 195 Y N 2.763 123.179 120.300 0.193 0.000 2.712 195 Y HA 0.263 4.813 4.550 -0.000 0.000 0.333 195 Y C 0.419 176.526 175.900 0.345 0.000 1.225 195 Y CA 0.457 58.728 58.100 0.286 0.000 1.499 195 Y CB 0.378 39.106 38.460 0.447 0.000 1.288 195 Y HN 0.592 nan 8.280 nan 0.000 0.575 196 K N 3.662 123.736 120.400 -0.543 0.000 2.250 196 K HA 0.623 4.943 4.320 -0.000 0.000 0.261 196 K C -0.490 175.818 176.600 -0.488 0.000 1.047 196 K CA -0.304 55.816 56.287 -0.279 0.000 0.884 196 K CB 1.394 33.867 32.500 -0.047 0.000 1.476 196 K HN 0.623 nan 8.250 nan 0.000 0.445 197 V N 0.000 119.867 119.914 -0.078 0.000 2.409 197 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 197 V CA 0.000 62.313 62.300 0.022 0.000 1.235 197 V CB 0.000 31.815 31.823 -0.014 0.000 1.184 197 V HN 0.000 nan 8.190 nan 0.000 0.556