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 3jr6_1_C DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLGIXXXXX XXXXXXAAKS DATA SEQUENCE ELDKAIGRNT NGVITKDEAE KLFNQDVDAA VRGILRNAKL KPVYDSLDAV DATA SEQUENCE RRAALINMVF QMGETGVAGF TNSLRMLQQK RWDEAAVNLA KSRWYNQTPN DATA SEQUENCE RAKRVITTFR TGTWDAYKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.814 176.300 -0.810 0.000 1.140 1 M CA 0.000 54.882 55.300 -0.696 0.000 0.988 1 M CB 0.000 32.000 32.600 -0.999 0.000 1.302 2 N N 2.058 120.175 118.700 -0.972 0.000 4.713 2 N HA 0.313 5.052 4.740 -0.003 0.000 0.202 2 N C -0.103 175.230 175.510 -0.296 0.000 1.194 2 N CA -0.390 52.334 53.050 -0.543 0.000 0.865 2 N CB -0.043 38.351 38.487 -0.155 0.000 1.525 2 N HN 0.599 nan 8.380 nan 0.000 0.518 3 I N -0.535 120.097 120.570 0.104 0.000 2.141 3 I HA -0.390 3.778 4.170 -0.003 0.000 0.243 3 I C 2.024 178.212 176.117 0.118 0.000 1.035 3 I CA 2.445 63.888 61.300 0.237 0.000 1.302 3 I CB -0.467 37.785 38.000 0.419 0.000 1.006 3 I HN 0.570 nan 8.210 nan 0.000 0.413 4 F N 2.054 122.002 119.950 -0.005 0.000 2.091 4 F HA -0.262 4.263 4.527 -0.003 0.000 0.299 4 F C 2.557 178.111 175.800 -0.410 0.000 1.103 4 F CA 1.937 59.709 58.000 -0.381 0.000 1.228 4 F CB -0.275 38.592 39.000 -0.222 0.000 0.984 4 F HN 0.032 nan 8.300 nan 0.000 0.477 5 E N 0.319 120.332 120.200 -0.311 0.000 2.072 5 E HA -0.258 4.091 4.350 -0.003 0.000 0.191 5 E C 2.374 178.710 176.600 -0.439 0.000 0.985 5 E CA 1.498 57.647 56.400 -0.417 0.000 0.801 5 E CB -0.784 28.756 29.700 -0.266 0.000 0.750 5 E HN 0.581 nan 8.360 nan 0.000 0.452 6 M N 0.254 119.601 119.600 -0.423 0.000 2.086 6 M HA -0.169 4.310 4.480 -0.003 0.000 0.261 6 M C 1.846 177.948 176.300 -0.331 0.000 1.067 6 M CA 1.316 56.324 55.300 -0.486 0.000 1.116 6 M CB 0.027 32.375 32.600 -0.421 0.000 1.348 6 M HN 0.061 nan 8.290 nan 0.000 0.407 7 L N 0.285 121.310 121.223 -0.330 0.000 2.093 7 L HA -0.164 4.174 4.340 -0.003 0.000 0.208 7 L C 2.533 179.178 176.870 -0.375 0.000 1.085 7 L CA 1.728 56.384 54.840 -0.306 0.000 0.755 7 L CB -1.492 40.334 42.059 -0.389 0.000 0.904 7 L HN 0.482 nan 8.230 nan 0.000 0.435 8 R N -0.065 120.087 120.500 -0.579 0.000 2.200 8 R HA -0.168 4.170 4.340 -0.003 0.000 0.234 8 R C 2.128 178.256 176.300 -0.286 0.000 1.127 8 R CA 1.246 57.029 56.100 -0.529 0.000 0.989 8 R CB -0.038 29.826 30.300 -0.727 0.000 0.869 8 R HN 0.319 nan 8.270 nan 0.000 0.459 9 I N 0.092 120.536 120.570 -0.210 0.000 2.368 9 I HA -0.152 4.017 4.170 -0.003 0.000 0.238 9 I C 1.404 177.512 176.117 -0.015 0.000 1.076 9 I CA 1.131 62.391 61.300 -0.066 0.000 1.397 9 I CB -0.191 37.842 38.000 0.054 0.000 1.141 9 I HN 0.122 nan 8.210 nan 0.000 0.430 10 D N 0.408 120.824 120.400 0.027 0.000 2.117 10 D HA -0.199 4.440 4.640 -0.003 0.000 0.197 10 D C 1.959 178.272 176.300 0.021 0.000 0.987 10 D CA 1.280 55.318 54.000 0.064 0.000 0.829 10 D CB -0.031 40.850 40.800 0.136 0.000 0.961 10 D HN 0.241 nan 8.370 nan 0.000 0.460 11 E N -0.765 119.418 120.200 -0.030 0.000 2.152 11 E HA 0.348 4.696 4.350 -0.003 0.000 0.195 11 E C 0.440 177.010 176.600 -0.049 0.000 0.934 11 E CA 0.809 57.197 56.400 -0.020 0.000 0.869 11 E CB 0.684 30.368 29.700 -0.027 0.000 0.842 11 E HN 0.195 nan 8.360 nan 0.000 0.472 12 G N 0.155 108.882 108.800 -0.122 0.000 2.640 12 G HA2 -0.019 3.939 3.960 -0.003 0.000 0.686 12 G HA3 -0.019 3.939 3.960 -0.003 0.000 0.686 12 G C -1.539 173.278 174.900 -0.139 0.000 1.229 12 G CA -0.408 44.617 45.100 -0.125 0.000 0.796 12 G HN 0.209 nan 8.290 nan 0.000 0.654 13 L N 0.527 121.655 121.223 -0.159 0.000 2.357 13 L HA 0.970 5.308 4.340 -0.003 0.000 0.273 13 L C 0.429 177.234 176.870 -0.109 0.000 1.080 13 L CA -1.055 53.703 54.840 -0.136 0.000 0.803 13 L CB 1.604 43.568 42.059 -0.157 0.000 1.174 13 L HN 0.769 nan 8.230 nan 0.000 0.443 14 R N 3.105 123.561 120.500 -0.073 0.000 2.545 14 R HA 0.395 4.733 4.340 -0.003 0.000 0.289 14 R C -0.072 176.197 176.300 -0.051 0.000 1.327 14 R CA -0.115 55.903 56.100 -0.136 0.000 1.040 14 R CB 0.429 30.599 30.300 -0.216 0.000 1.176 14 R HN 0.755 nan 8.270 nan 0.000 0.518 15 L N 1.903 123.092 121.223 -0.057 0.000 2.395 15 L HA 0.149 4.488 4.340 -0.003 0.000 0.218 15 L C 0.384 177.251 176.870 -0.006 0.000 1.130 15 L CA 1.006 55.836 54.840 -0.017 0.000 0.826 15 L CB -0.112 41.934 42.059 -0.021 0.000 0.941 15 L HN 0.298 nan 8.230 nan 0.000 0.451 16 K N 0.727 121.113 120.400 -0.024 0.000 2.238 16 K HA 0.585 4.904 4.320 -0.003 0.000 0.239 16 K C -0.518 176.109 176.600 0.045 0.000 0.987 16 K CA -0.934 55.354 56.287 0.002 0.000 0.857 16 K CB 2.325 34.817 32.500 -0.013 0.000 1.154 16 K HN -0.083 nan 8.250 nan 0.000 0.439 17 I N -0.923 119.706 120.570 0.098 0.000 2.488 17 I HA 0.445 4.613 4.170 -0.003 0.000 0.299 17 I C -0.511 175.812 176.117 0.345 0.000 0.984 17 I CA -0.750 60.688 61.300 0.230 0.000 1.250 17 I CB 0.451 38.529 38.000 0.130 0.000 1.389 17 I HN 0.587 nan 8.210 nan 0.000 0.488 18 Y N 2.372 122.761 120.300 0.149 0.000 3.068 18 Y HA 0.714 5.263 4.550 -0.003 0.000 0.302 18 Y C -1.184 174.879 175.900 0.272 0.000 1.610 18 Y CA -2.096 56.112 58.100 0.181 0.000 1.078 18 Y CB 0.282 38.807 38.460 0.109 0.000 1.418 18 Y HN 0.328 nan 8.280 nan 0.000 0.525 19 K N 1.679 122.111 120.400 0.053 0.000 2.292 19 K HA 0.269 4.587 4.320 -0.003 0.000 0.257 19 K C -1.166 175.219 176.600 -0.359 0.000 0.940 19 K CA -0.458 55.742 56.287 -0.144 0.000 0.811 19 K CB 1.718 34.173 32.500 -0.075 0.000 1.120 19 K HN 0.920 nan 8.250 nan 0.000 0.428 20 D N -0.433 119.750 120.400 -0.363 0.000 2.393 20 D HA -0.040 4.598 4.640 -0.003 0.000 0.246 20 D C 1.251 177.443 176.300 -0.180 0.000 1.275 20 D CA -0.170 53.637 54.000 -0.322 0.000 0.979 20 D CB 0.311 40.979 40.800 -0.221 0.000 1.101 20 D HN 0.513 nan 8.370 nan 0.000 0.505 21 T N -3.487 111.000 114.554 -0.112 0.000 2.929 21 T HA -0.227 4.121 4.350 -0.003 0.000 0.271 21 T C 1.350 175.988 174.700 -0.103 0.000 1.085 21 T CA 1.348 63.407 62.100 -0.070 0.000 1.125 21 T CB -0.363 68.490 68.868 -0.025 0.000 0.874 21 T HN 0.553 nan 8.240 nan 0.000 0.494 22 E N 1.901 122.013 120.200 -0.146 0.000 2.190 22 E HA 0.125 4.473 4.350 -0.003 0.000 0.191 22 E C 1.798 178.199 176.600 -0.332 0.000 0.978 22 E CA 1.280 57.554 56.400 -0.211 0.000 0.839 22 E CB -0.353 29.219 29.700 -0.213 0.000 0.787 22 E HN 0.704 nan 8.360 nan 0.000 0.473 23 G N -0.393 108.209 108.800 -0.330 0.000 2.273 23 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.162 23 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.162 23 G C -0.200 174.481 174.900 -0.366 0.000 1.006 23 G CA 0.026 44.911 45.100 -0.358 0.000 0.704 23 G HN 0.126 nan 8.290 nan 0.000 0.487 24 Y N -0.090 120.067 120.300 -0.238 0.000 2.545 24 Y HA 0.712 5.260 4.550 -0.003 0.000 0.324 24 Y C 0.380 176.099 175.900 -0.301 0.000 1.220 24 Y CA -2.231 55.669 58.100 -0.334 0.000 1.290 24 Y CB 0.260 38.593 38.460 -0.212 0.000 1.355 24 Y HN 0.076 nan 8.280 nan 0.000 0.516 25 Y N 0.504 120.872 120.300 0.113 0.000 2.584 25 Y HA 0.264 4.812 4.550 -0.003 0.000 0.351 25 Y C 0.708 176.610 175.900 0.004 0.000 1.030 25 Y CA -0.420 57.694 58.100 0.024 0.000 1.332 25 Y CB -0.470 38.016 38.460 0.043 0.000 1.148 25 Y HN 0.394 nan 8.280 nan 0.000 0.528 26 T N 3.879 118.498 114.554 0.109 0.000 2.889 26 T HA 0.762 5.111 4.350 -0.003 0.000 0.278 26 T C -1.022 173.862 174.700 0.306 0.000 0.995 26 T CA -0.524 61.653 62.100 0.129 0.000 0.966 26 T CB 1.457 70.336 68.868 0.019 0.000 1.237 26 T HN 0.415 nan 8.240 nan 0.000 0.591 27 I N -1.091 119.700 120.570 0.368 0.000 2.890 27 I HA 0.511 4.679 4.170 -0.003 0.000 0.301 27 I C 0.237 176.532 176.117 0.296 0.000 1.579 27 I CA 0.769 62.273 61.300 0.340 0.000 0.959 27 I CB 0.972 39.128 38.000 0.260 0.000 1.368 27 I HN 0.918 nan 8.210 nan 0.000 0.536 28 G N 4.893 113.808 108.800 0.192 0.000 2.574 28 G HA2 -0.230 3.728 3.960 -0.003 0.000 0.295 28 G HA3 -0.230 3.728 3.960 -0.003 0.000 0.295 28 G C 0.283 175.271 174.900 0.147 0.000 1.300 28 G CA 0.077 45.265 45.100 0.146 0.000 0.944 28 G HN 1.013 nan 8.290 nan 0.000 0.551 29 I N 2.668 123.308 120.570 0.117 0.000 2.624 29 I HA 0.254 4.422 4.170 -0.003 0.000 0.277 29 I C 1.942 178.160 176.117 0.169 0.000 1.011 29 I CA 1.701 63.027 61.300 0.043 0.000 2.219 29 I CB -1.644 36.238 38.000 -0.197 0.000 1.499 29 I HN 1.945 nan 8.210 nan 0.000 0.955 30 G N 2.427 111.359 108.800 0.221 0.000 2.137 30 G HA2 -0.311 3.648 3.960 -0.003 0.000 0.237 30 G HA3 -0.311 3.648 3.960 -0.003 0.000 0.237 30 G C 0.280 175.344 174.900 0.273 0.000 1.002 30 G CA 0.088 45.329 45.100 0.235 0.000 0.702 30 G HN 0.695 nan 8.290 nan 0.000 0.515 31 H N 0.532 119.726 119.070 0.206 0.000 2.944 31 H HA 0.572 5.126 4.556 -0.003 0.000 0.278 31 H C 1.069 176.490 175.328 0.156 0.000 1.083 31 H CA -0.418 55.742 56.048 0.187 0.000 1.479 31 H CB 0.042 29.912 29.762 0.179 0.000 1.486 31 H HN 0.338 nan 8.280 nan 0.000 0.493 32 L N 5.636 126.708 121.223 -0.252 0.000 2.453 32 L HA 0.092 4.431 4.340 -0.003 0.000 0.261 32 L C 0.953 177.648 176.870 -0.292 0.000 1.179 32 L CA -0.273 54.467 54.840 -0.166 0.000 0.813 32 L CB 0.779 42.795 42.059 -0.072 0.000 1.110 32 L HN 0.717 nan 8.230 nan 0.000 0.466 33 L N 0.882 122.057 121.223 -0.080 0.000 2.781 33 L HA 0.192 4.530 4.340 -0.003 0.000 0.245 33 L C 1.544 178.395 176.870 -0.032 0.000 1.118 33 L CA 0.040 54.866 54.840 -0.025 0.000 0.918 33 L CB 0.253 42.364 42.059 0.087 0.000 1.246 33 L HN 0.843 nan 8.230 nan 0.000 0.526 34 G N 2.014 110.767 108.800 -0.077 0.000 3.084 34 G HA2 0.207 4.165 3.960 -0.003 0.000 0.254 34 G HA3 0.207 4.165 3.960 -0.003 0.000 0.254 34 G C 0.223 175.053 174.900 -0.117 0.000 0.834 34 G CA 0.225 45.225 45.100 -0.166 0.000 1.999 34 G HN 0.006 nan 8.290 nan 0.000 0.611 48 A N 0.667 123.420 122.820 -0.112 0.000 2.218 48 A HA 0.190 4.508 4.320 -0.003 0.000 0.209 48 A C 1.590 179.140 177.584 -0.057 0.000 1.168 48 A CA 1.188 53.184 52.037 -0.068 0.000 0.804 48 A CB -0.415 18.516 19.000 -0.115 0.000 0.834 48 A HN 0.411 nan 8.150 nan 0.000 0.482 49 K N 0.259 120.612 120.400 -0.080 0.000 2.362 49 K HA -0.083 4.235 4.320 -0.003 0.000 0.200 49 K C 2.137 178.728 176.600 -0.016 0.000 1.046 49 K CA 0.954 57.213 56.287 -0.046 0.000 0.952 49 K CB -0.091 32.378 32.500 -0.052 0.000 0.753 49 K HN 0.484 nan 8.250 nan 0.000 0.466 50 S N 2.416 118.109 115.700 -0.012 0.000 2.472 50 S HA -0.236 4.232 4.470 -0.003 0.000 0.213 50 S C 1.990 176.597 174.600 0.012 0.000 1.064 50 S CA 1.877 60.078 58.200 0.000 0.000 1.144 50 S CB -0.318 62.884 63.200 0.003 0.000 1.085 50 S HN 0.464 nan 8.310 nan 0.000 0.405 51 E N 0.805 121.019 120.200 0.022 0.000 2.147 51 E HA -0.218 4.130 4.350 -0.003 0.000 0.199 51 E C 2.188 178.819 176.600 0.051 0.000 1.005 51 E CA 1.517 57.940 56.400 0.039 0.000 0.810 51 E CB -0.604 29.127 29.700 0.052 0.000 0.736 51 E HN 0.475 nan 8.360 nan 0.000 0.460 52 L N 1.952 123.205 121.223 0.051 0.000 1.976 52 L HA -0.162 4.177 4.340 -0.003 0.000 0.209 52 L C 1.777 178.661 176.870 0.024 0.000 1.071 52 L CA 2.255 57.126 54.840 0.052 0.000 0.746 52 L CB -0.529 41.559 42.059 0.048 0.000 0.890 52 L HN -0.045 nan 8.230 nan 0.000 0.432 53 D N -0.355 120.052 120.400 0.012 0.000 2.149 53 D HA -0.193 4.445 4.640 -0.003 0.000 0.198 53 D C 2.179 178.483 176.300 0.007 0.000 0.990 53 D CA 1.326 55.329 54.000 0.004 0.000 0.839 53 D CB -0.011 40.789 40.800 -0.001 0.000 0.948 53 D HN 0.411 nan 8.370 nan 0.000 0.460 54 K N 0.490 120.897 120.400 0.012 0.000 2.026 54 K HA -0.052 4.267 4.320 -0.003 0.000 0.208 54 K C 2.103 178.712 176.600 0.015 0.000 1.048 54 K CA 1.192 57.487 56.287 0.013 0.000 0.929 54 K CB -0.099 32.411 32.500 0.017 0.000 0.713 54 K HN 0.031 nan 8.250 nan 0.000 0.439 55 A N 2.132 124.967 122.820 0.025 0.000 1.819 55 A HA -0.145 4.174 4.320 -0.003 0.000 0.215 55 A C 2.067 179.650 177.584 -0.001 0.000 1.226 55 A CA 1.259 53.307 52.037 0.019 0.000 0.608 55 A CB -0.732 18.289 19.000 0.035 0.000 0.877 55 A HN 0.127 nan 8.150 nan 0.000 0.452 56 I N 0.229 120.794 120.570 -0.007 0.000 2.367 56 I HA -0.208 3.960 4.170 -0.003 0.000 0.256 56 I C 1.652 177.762 176.117 -0.012 0.000 1.132 56 I CA 1.575 62.866 61.300 -0.016 0.000 1.397 56 I CB -2.375 35.618 38.000 -0.012 0.000 1.074 56 I HN 0.674 nan 8.210 nan 0.000 0.435 57 G N 2.874 111.671 108.800 -0.006 0.000 2.374 57 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.289 57 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.289 57 G C 0.086 174.982 174.900 -0.008 0.000 1.004 57 G CA 0.515 45.612 45.100 -0.006 0.000 1.292 57 G HN 0.523 nan 8.290 nan 0.000 0.502 58 R N 0.003 120.499 120.500 -0.006 0.000 3.321 58 R HA 0.052 4.390 4.340 -0.003 0.000 0.271 58 R C -1.164 175.133 176.300 -0.006 0.000 0.994 58 R CA -0.640 55.456 56.100 -0.007 0.000 0.920 58 R CB -0.087 30.207 30.300 -0.010 0.000 1.271 58 R HN 0.383 nan 8.270 nan 0.000 0.531 59 N N 2.461 121.157 118.700 -0.007 0.000 2.819 59 N HA -0.033 4.705 4.740 -0.003 0.000 0.284 59 N C 0.727 176.233 175.510 -0.007 0.000 1.196 59 N CA 0.977 54.023 53.050 -0.007 0.000 1.114 59 N CB 0.531 39.014 38.487 -0.007 0.000 1.437 59 N HN 0.631 nan 8.380 nan 0.000 0.518 60 T N -0.229 114.321 114.554 -0.007 0.000 2.788 60 T HA -0.119 4.230 4.350 -0.003 0.000 0.268 60 T C 0.826 175.521 174.700 -0.008 0.000 1.044 60 T CA 0.551 62.647 62.100 -0.007 0.000 1.139 60 T CB -0.149 68.717 68.868 -0.003 0.000 0.867 60 T HN 0.555 nan 8.240 nan 0.000 0.454 61 N N 1.437 120.131 118.700 -0.011 0.000 2.740 61 N HA -0.160 4.578 4.740 -0.003 0.000 0.248 61 N C 0.831 176.332 175.510 -0.016 0.000 1.062 61 N CA 1.044 54.085 53.050 -0.014 0.000 0.704 61 N CB -1.719 36.761 38.487 -0.011 0.000 0.968 61 N HN 1.060 nan 8.380 nan 0.000 0.547 62 G N -1.482 107.308 108.800 -0.017 0.000 2.258 62 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.274 62 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.274 62 G C -0.061 174.839 174.900 0.001 0.000 1.021 62 G CA 0.573 45.666 45.100 -0.013 0.000 0.798 62 G HN 0.679 nan 8.290 nan 0.000 0.507 63 V N 0.939 120.853 119.914 0.001 0.000 2.568 63 V HA 0.493 4.611 4.120 -0.003 0.000 0.276 63 V C 0.420 176.515 176.094 0.000 0.000 1.002 63 V CA -0.537 61.763 62.300 0.000 0.000 0.879 63 V CB 1.034 32.854 31.823 -0.005 0.000 1.040 63 V HN 0.615 nan 8.190 nan 0.000 0.457 64 I N 1.441 122.014 120.570 0.006 0.000 2.783 64 I HA 0.895 5.063 4.170 -0.003 0.000 0.312 64 I C 0.665 176.782 176.117 -0.000 0.000 0.988 64 I CA -0.366 60.936 61.300 0.003 0.000 1.182 64 I CB 1.970 39.976 38.000 0.010 0.000 1.368 64 I HN 0.569 nan 8.210 nan 0.000 0.511 65 T N -0.535 114.015 114.554 -0.006 0.000 2.934 65 T HA 0.275 4.623 4.350 -0.003 0.000 0.283 65 T C 0.772 175.472 174.700 -0.000 0.000 1.005 65 T CA -0.796 61.300 62.100 -0.007 0.000 1.041 65 T CB 1.784 70.642 68.868 -0.017 0.000 1.042 65 T HN 0.841 nan 8.240 nan 0.000 0.505 66 K N 0.301 120.708 120.400 0.011 0.000 2.173 66 K HA -0.224 4.095 4.320 -0.003 0.000 0.207 66 K C 1.104 177.701 176.600 -0.006 0.000 1.046 66 K CA 1.963 58.280 56.287 0.049 0.000 0.929 66 K CB -0.219 32.317 32.500 0.060 0.000 0.720 66 K HN 0.607 nan 8.250 nan 0.000 0.453 67 D N 0.370 120.738 120.400 -0.054 0.000 2.123 67 D HA -0.099 4.540 4.640 -0.003 0.000 0.200 67 D C 1.664 177.894 176.300 -0.116 0.000 0.976 67 D CA 1.055 54.984 54.000 -0.119 0.000 0.831 67 D CB -0.036 40.711 40.800 -0.089 0.000 0.974 67 D HN 0.331 nan 8.370 nan 0.000 0.469 68 E N 0.585 120.746 120.200 -0.065 0.000 2.153 68 E HA -0.094 4.254 4.350 -0.003 0.000 0.194 68 E C 2.009 178.580 176.600 -0.049 0.000 0.988 68 E CA 0.923 57.290 56.400 -0.055 0.000 0.811 68 E CB -0.018 29.663 29.700 -0.033 0.000 0.746 68 E HN 0.180 nan 8.360 nan 0.000 0.466 69 A N 1.256 124.065 122.820 -0.018 0.000 1.969 69 A HA -0.226 4.093 4.320 -0.003 0.000 0.218 69 A C 2.023 179.632 177.584 0.041 0.000 1.169 69 A CA 1.323 53.386 52.037 0.043 0.000 0.635 69 A CB -0.314 18.753 19.000 0.111 0.000 0.810 69 A HN 0.211 nan 8.150 nan 0.000 0.445 70 E N -0.548 119.547 120.200 -0.175 0.000 2.274 70 E HA -0.154 4.194 4.350 -0.003 0.000 0.194 70 E C 1.596 178.034 176.600 -0.270 0.000 0.996 70 E CA 1.006 57.047 56.400 -0.599 0.000 0.840 70 E CB 0.052 28.944 29.700 -1.347 0.000 0.772 70 E HN 0.543 nan 8.360 nan 0.000 0.491 71 K N -0.047 120.268 120.400 -0.142 0.000 2.128 71 K HA 0.057 4.375 4.320 -0.003 0.000 0.202 71 K C 1.987 178.578 176.600 -0.015 0.000 1.050 71 K CA 0.400 56.644 56.287 -0.073 0.000 0.966 71 K CB -0.011 32.444 32.500 -0.075 0.000 0.759 71 K HN 0.062 nan 8.250 nan 0.000 0.454 72 L N 0.020 121.223 121.223 -0.033 0.000 2.043 72 L HA -0.214 4.124 4.340 -0.003 0.000 0.212 72 L C 2.216 179.122 176.870 0.060 0.000 1.075 72 L CA 1.374 56.161 54.840 -0.088 0.000 0.752 72 L CB -0.429 41.476 42.059 -0.255 0.000 0.891 72 L HN 0.149 nan 8.230 nan 0.000 0.432 73 F N 1.126 121.084 119.950 0.014 0.000 2.113 73 F HA -0.190 4.335 4.527 -0.003 0.000 0.297 73 F C 2.362 178.246 175.800 0.140 0.000 1.103 73 F CA 1.534 59.604 58.000 0.117 0.000 1.248 73 F CB -0.253 38.862 39.000 0.193 0.000 0.999 73 F HN 0.067 nan 8.300 nan 0.000 0.475 74 N N 0.861 119.682 118.700 0.203 0.000 2.043 74 N HA -0.244 4.494 4.740 -0.003 0.000 0.193 74 N C 1.866 177.371 175.510 -0.007 0.000 1.037 74 N CA 2.122 55.219 53.050 0.077 0.000 0.851 74 N CB -0.835 37.706 38.487 0.090 0.000 1.027 74 N HN 0.589 nan 8.380 nan 0.000 0.422 75 Q N 0.545 120.351 119.800 0.010 0.000 1.975 75 Q HA -0.153 4.185 4.340 -0.003 0.000 0.205 75 Q C 1.135 177.136 176.000 0.001 0.000 0.990 75 Q CA 1.550 57.356 55.803 0.006 0.000 0.845 75 Q CB -0.670 28.076 28.738 0.012 0.000 0.913 75 Q HN 0.175 nan 8.270 nan 0.000 0.420 76 D N 0.876 121.297 120.400 0.036 0.000 2.339 76 D HA -0.210 4.429 4.640 -0.003 0.000 0.189 76 D C 1.949 178.246 176.300 -0.005 0.000 1.022 76 D CA 1.848 55.895 54.000 0.079 0.000 0.884 76 D CB -0.287 40.624 40.800 0.185 0.000 0.916 76 D HN 0.121 nan 8.370 nan 0.000 0.453 77 V N 0.639 120.484 119.914 -0.115 0.000 2.407 77 V HA -0.211 3.907 4.120 -0.003 0.000 0.248 77 V C 1.637 177.687 176.094 -0.073 0.000 1.055 77 V CA 1.838 64.079 62.300 -0.097 0.000 1.049 77 V CB -0.378 31.372 31.823 -0.122 0.000 0.662 77 V HN 0.162 nan 8.190 nan 0.000 0.455 78 D N 0.303 120.675 120.400 -0.047 0.000 2.219 78 D HA -0.046 4.592 4.640 -0.003 0.000 0.205 78 D C 2.136 178.399 176.300 -0.062 0.000 0.970 78 D CA 1.385 55.362 54.000 -0.038 0.000 0.851 78 D CB -0.153 40.639 40.800 -0.013 0.000 0.943 78 D HN 0.461 nan 8.370 nan 0.000 0.488 79 A N 0.690 123.471 122.820 -0.065 0.000 1.970 79 A HA 0.139 4.458 4.320 -0.003 0.000 0.216 79 A C 2.250 179.756 177.584 -0.130 0.000 1.170 79 A CA 1.473 53.466 52.037 -0.073 0.000 0.645 79 A CB -0.376 18.599 19.000 -0.042 0.000 0.816 79 A HN 0.202 nan 8.150 nan 0.000 0.447 80 A N -0.358 122.348 122.820 -0.189 0.000 1.873 80 A HA 0.015 4.333 4.320 -0.003 0.000 0.215 80 A C 2.194 179.627 177.584 -0.252 0.000 1.186 80 A CA 1.795 53.663 52.037 -0.281 0.000 0.616 80 A CB -0.870 17.873 19.000 -0.429 0.000 0.823 80 A HN 0.355 nan 8.150 nan 0.000 0.442 81 V N -0.029 119.747 119.914 -0.230 0.000 2.358 81 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 81 V C 2.545 178.501 176.094 -0.229 0.000 1.047 81 V CA 2.187 64.302 62.300 -0.309 0.000 1.035 81 V CB -0.910 30.770 31.823 -0.239 0.000 0.658 81 V HN 0.644 nan 8.190 nan 0.000 0.452 82 R N 1.424 121.836 120.500 -0.147 0.000 2.162 82 R HA -0.233 4.105 4.340 -0.003 0.000 0.245 82 R C 2.077 178.313 176.300 -0.106 0.000 1.129 82 R CA 2.476 58.515 56.100 -0.102 0.000 0.940 82 R CB -1.288 28.967 30.300 -0.075 0.000 0.875 82 R HN 0.492 nan 8.270 nan 0.000 0.437 83 G N -1.063 107.667 108.800 -0.117 0.000 2.777 83 G HA2 -0.014 3.944 3.960 -0.003 0.000 0.211 83 G HA3 -0.014 3.944 3.960 -0.003 0.000 0.211 83 G C 1.435 176.263 174.900 -0.119 0.000 1.149 83 G CA 0.281 45.320 45.100 -0.102 0.000 0.785 83 G HN 0.346 nan 8.290 nan 0.000 0.536 84 I N 0.463 120.929 120.570 -0.174 0.000 2.394 84 I HA -0.054 4.115 4.170 -0.003 0.000 0.251 84 I C 2.269 178.296 176.117 -0.150 0.000 1.136 84 I CA 0.691 61.875 61.300 -0.193 0.000 1.425 84 I CB 0.085 37.876 38.000 -0.347 0.000 1.079 84 I HN 0.128 nan 8.210 nan 0.000 0.425 85 L N -0.085 121.048 121.223 -0.149 0.000 2.465 85 L HA -0.076 4.262 4.340 -0.003 0.000 0.224 85 L C 2.339 179.180 176.870 -0.049 0.000 1.145 85 L CA 0.758 55.545 54.840 -0.087 0.000 0.834 85 L CB -0.447 41.565 42.059 -0.079 0.000 0.944 85 L HN 0.211 nan 8.230 nan 0.000 0.451 86 R N -0.633 119.835 120.500 -0.054 0.000 2.175 86 R HA 0.046 4.384 4.340 -0.003 0.000 0.202 86 R C 0.923 177.204 176.300 -0.031 0.000 1.018 86 R CA -0.137 55.941 56.100 -0.037 0.000 1.029 86 R CB -0.027 30.249 30.300 -0.039 0.000 0.959 86 R HN 0.156 nan 8.270 nan 0.000 0.480 87 N N 1.851 120.528 118.700 -0.038 0.000 2.416 87 N HA -0.009 4.730 4.740 -0.003 0.000 0.271 87 N C 0.360 175.861 175.510 -0.016 0.000 1.245 87 N CA 0.125 53.158 53.050 -0.028 0.000 0.940 87 N CB 1.376 39.842 38.487 -0.035 0.000 1.175 87 N HN 0.154 nan 8.380 nan 0.000 0.483 88 A N 4.025 126.840 122.820 -0.009 0.000 2.216 88 A HA -0.100 4.219 4.320 -0.003 0.000 0.214 88 A C 2.010 179.597 177.584 0.005 0.000 1.160 88 A CA 0.951 52.987 52.037 -0.001 0.000 0.725 88 A CB -0.135 18.864 19.000 -0.002 0.000 0.784 88 A HN 0.771 nan 8.150 nan 0.000 0.472 89 K N -0.597 119.806 120.400 0.005 0.000 2.242 89 K HA 0.219 4.537 4.320 -0.003 0.000 0.200 89 K C 1.461 178.075 176.600 0.023 0.000 1.050 89 K CA 0.437 56.731 56.287 0.012 0.000 0.981 89 K CB -0.078 32.428 32.500 0.010 0.000 0.795 89 K HN 0.449 nan 8.250 nan 0.000 0.477 90 L N 0.459 121.696 121.223 0.024 0.000 2.298 90 L HA 0.048 4.386 4.340 -0.003 0.000 0.209 90 L C 2.220 179.137 176.870 0.078 0.000 1.084 90 L CA 0.309 55.176 54.840 0.046 0.000 0.816 90 L CB -0.287 41.790 42.059 0.030 0.000 0.967 90 L HN 0.080 nan 8.230 nan 0.000 0.460 91 K N 1.675 122.104 120.400 0.049 0.000 2.030 91 K HA -0.204 4.115 4.320 -0.003 0.000 0.222 91 K C -0.575 176.092 176.600 0.110 0.000 1.056 91 K CA 2.345 58.674 56.287 0.069 0.000 0.957 91 K CB -1.387 31.131 32.500 0.029 0.000 0.727 91 K HN 0.118 nan 8.250 nan 0.000 0.452 92 P HA -0.140 nan 4.420 nan 0.000 0.218 92 P C 1.312 178.652 177.300 0.067 0.000 1.148 92 P CA 1.336 64.472 63.100 0.061 0.000 0.822 92 P CB -0.009 31.711 31.700 0.033 0.000 0.784 93 V N -1.197 118.764 119.914 0.078 0.000 2.379 93 V HA -0.223 3.895 4.120 -0.003 0.000 0.245 93 V C 2.637 178.791 176.094 0.100 0.000 1.044 93 V CA 1.511 63.852 62.300 0.068 0.000 1.036 93 V CB -1.566 30.292 31.823 0.058 0.000 0.664 93 V HN -0.034 nan 8.190 nan 0.000 0.453 94 Y N 1.579 121.902 120.300 0.039 0.000 2.089 94 Y HA -0.253 4.295 4.550 -0.003 0.000 0.282 94 Y C 2.521 178.453 175.900 0.053 0.000 1.139 94 Y CA 2.118 60.249 58.100 0.052 0.000 1.123 94 Y CB -0.437 38.044 38.460 0.035 0.000 0.980 94 Y HN 0.270 nan 8.280 nan 0.000 0.493 95 D N -0.570 119.932 120.400 0.170 0.000 2.203 95 D HA -0.205 4.434 4.640 -0.003 0.000 0.199 95 D C 2.359 178.660 176.300 0.001 0.000 0.997 95 D CA 1.769 55.821 54.000 0.086 0.000 0.863 95 D CB -0.472 40.389 40.800 0.102 0.000 0.928 95 D HN 0.519 nan 8.370 nan 0.000 0.458 96 S N -0.328 115.378 115.700 0.010 0.000 2.428 96 S HA -0.057 4.411 4.470 -0.003 0.000 0.230 96 S C 1.288 175.900 174.600 0.020 0.000 1.014 96 S CA 0.121 58.332 58.200 0.017 0.000 0.957 96 S CB -0.273 62.944 63.200 0.028 0.000 0.784 96 S HN 0.112 nan 8.310 nan 0.000 0.499 97 L N 2.194 123.398 121.223 -0.032 0.000 2.479 97 L HA 0.384 4.722 4.340 -0.003 0.000 0.248 97 L C 0.211 177.037 176.870 -0.074 0.000 1.205 97 L CA -0.733 54.097 54.840 -0.017 0.000 0.817 97 L CB 0.135 42.170 42.059 -0.039 0.000 1.162 97 L HN 0.350 nan 8.230 nan 0.000 0.486 98 D N -0.810 119.550 120.400 -0.066 0.000 2.277 98 D HA 0.398 5.037 4.640 -0.003 0.000 0.250 98 D C 0.680 176.914 176.300 -0.111 0.000 1.032 98 D CA -0.276 53.677 54.000 -0.078 0.000 0.947 98 D CB 1.320 42.073 40.800 -0.079 0.000 1.159 98 D HN 0.537 nan 8.370 nan 0.000 0.460 99 A N 0.811 123.591 122.820 -0.066 0.000 1.997 99 A HA -0.180 4.138 4.320 -0.003 0.000 0.221 99 A C 1.935 179.488 177.584 -0.053 0.000 1.172 99 A CA 1.666 53.687 52.037 -0.027 0.000 0.645 99 A CB -0.960 18.066 19.000 0.042 0.000 0.813 99 A HN 0.455 nan 8.150 nan 0.000 0.454 100 V N -0.522 119.298 119.914 -0.158 0.000 2.273 100 V HA -0.195 3.923 4.120 -0.003 0.000 0.242 100 V C 2.523 178.375 176.094 -0.403 0.000 1.035 100 V CA 1.895 63.954 62.300 -0.403 0.000 1.013 100 V CB -0.816 30.645 31.823 -0.603 0.000 0.652 100 V HN 0.510 nan 8.190 nan 0.000 0.452 101 R N -0.022 120.302 120.500 -0.293 0.000 2.117 101 R HA -0.164 4.175 4.340 -0.003 0.000 0.243 101 R C 2.538 178.789 176.300 -0.083 0.000 1.143 101 R CA 1.550 57.547 56.100 -0.173 0.000 0.968 101 R CB -0.390 29.898 30.300 -0.019 0.000 0.863 101 R HN 0.499 nan 8.270 nan 0.000 0.444 102 R N 0.170 120.602 120.500 -0.113 0.000 2.103 102 R HA -0.153 4.185 4.340 -0.003 0.000 0.242 102 R C 2.327 178.663 176.300 0.060 0.000 1.142 102 R CA 1.576 57.614 56.100 -0.103 0.000 0.960 102 R CB -0.470 29.672 30.300 -0.264 0.000 0.858 102 R HN 0.229 nan 8.270 nan 0.000 0.439 103 A N 1.239 124.067 122.820 0.012 0.000 1.933 103 A HA -0.097 4.221 4.320 -0.003 0.000 0.218 103 A C 2.370 179.946 177.584 -0.012 0.000 1.175 103 A CA 1.645 53.733 52.037 0.085 0.000 0.628 103 A CB -0.515 18.578 19.000 0.156 0.000 0.814 103 A HN 0.413 nan 8.150 nan 0.000 0.444 104 A N -0.821 121.849 122.820 -0.250 0.000 1.969 104 A HA 0.052 4.370 4.320 -0.003 0.000 0.218 104 A C 2.082 179.487 177.584 -0.299 0.000 1.169 104 A CA 1.625 53.366 52.037 -0.493 0.000 0.635 104 A CB -0.423 17.823 19.000 -1.257 0.000 0.810 104 A HN 0.644 nan 8.150 nan 0.000 0.445 105 L N -0.433 120.790 121.223 -0.000 0.000 2.095 105 L HA 0.043 4.381 4.340 -0.003 0.000 0.204 105 L C 1.925 178.899 176.870 0.173 0.000 1.080 105 L CA 1.383 56.376 54.840 0.256 0.000 0.759 105 L CB -0.310 41.975 42.059 0.377 0.000 0.914 105 L HN 0.279 nan 8.230 nan 0.000 0.439 106 I N 0.273 120.963 120.570 0.201 0.000 2.454 106 I HA -0.239 3.930 4.170 -0.003 0.000 0.254 106 I C 2.273 178.546 176.117 0.261 0.000 1.156 106 I CA 0.892 62.308 61.300 0.194 0.000 1.433 106 I CB -1.599 36.550 38.000 0.247 0.000 1.082 106 I HN 0.469 nan 8.210 nan 0.000 0.432 107 N N 1.592 120.429 118.700 0.229 0.000 2.039 107 N HA -0.176 4.562 4.740 -0.003 0.000 0.193 107 N C 1.940 177.599 175.510 0.248 0.000 1.044 107 N CA 1.600 54.812 53.050 0.270 0.000 0.847 107 N CB -0.126 38.473 38.487 0.186 0.000 1.030 107 N HN 0.259 nan 8.380 nan 0.000 0.422 108 M N 0.170 119.836 119.600 0.109 0.000 2.106 108 M HA -0.160 4.318 4.480 -0.003 0.000 0.259 108 M C 2.290 178.594 176.300 0.008 0.000 1.068 108 M CA 1.171 56.447 55.300 -0.041 0.000 1.100 108 M CB -0.470 31.938 32.600 -0.319 0.000 1.351 108 M HN -0.057 nan 8.290 nan 0.000 0.404 109 V N -0.004 119.918 119.914 0.014 0.000 2.324 109 V HA -0.279 3.839 4.120 -0.003 0.000 0.250 109 V C 2.118 178.195 176.094 -0.029 0.000 1.060 109 V CA 2.055 64.326 62.300 -0.048 0.000 1.042 109 V CB -0.683 31.059 31.823 -0.134 0.000 0.650 109 V HN 0.333 nan 8.190 nan 0.000 0.450 110 F N -0.405 119.581 119.950 0.060 0.000 2.186 110 F HA -0.186 4.340 4.527 -0.002 0.000 0.299 110 F C 2.586 178.448 175.800 0.102 0.000 1.090 110 F CA 1.959 60.012 58.000 0.088 0.000 1.307 110 F CB -0.030 39.051 39.000 0.135 0.000 1.019 110 F HN 0.145 nan 8.300 nan 0.000 0.489 111 Q N 0.529 120.516 119.800 0.313 0.000 1.969 111 Q HA -0.192 4.146 4.340 -0.003 0.000 0.198 111 Q C 2.138 178.249 176.000 0.186 0.000 0.978 111 Q CA 1.888 57.846 55.803 0.258 0.000 0.830 111 Q CB -0.080 28.841 28.738 0.306 0.000 0.896 111 Q HN 0.487 nan 8.270 nan 0.000 0.431 112 M N -1.979 117.693 119.600 0.121 0.000 2.465 112 M HA 0.372 4.850 4.480 -0.003 0.000 0.249 112 M C 0.467 176.805 176.300 0.064 0.000 1.130 112 M CA 0.799 56.157 55.300 0.096 0.000 1.067 112 M CB 1.079 33.725 32.600 0.076 0.000 1.394 112 M HN 0.174 nan 8.290 nan 0.000 0.483 113 G N 1.666 110.489 108.800 0.038 0.000 2.663 113 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.686 113 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.686 113 G C -0.241 174.654 174.900 -0.008 0.000 1.246 113 G CA -0.009 45.095 45.100 0.006 0.000 0.795 113 G HN 0.496 nan 8.290 nan 0.000 0.627 114 E N -0.647 119.535 120.200 -0.030 0.000 2.038 114 E HA -0.141 4.207 4.350 -0.003 0.000 0.195 114 E C 2.617 179.217 176.600 -0.001 0.000 1.000 114 E CA 2.145 58.528 56.400 -0.030 0.000 0.803 114 E CB -0.143 29.527 29.700 -0.050 0.000 0.750 114 E HN 0.607 nan 8.360 nan 0.000 0.448 115 T N -0.099 114.455 114.554 0.001 0.000 2.881 115 T HA -0.106 4.242 4.350 -0.003 0.000 0.270 115 T C 1.597 176.315 174.700 0.029 0.000 1.068 115 T CA 0.803 62.908 62.100 0.009 0.000 1.131 115 T CB -0.528 68.340 68.868 -0.001 0.000 0.871 115 T HN 0.398 nan 8.240 nan 0.000 0.479 116 G N 1.734 110.559 108.800 0.042 0.000 2.545 116 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.217 116 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.217 116 G C 1.633 176.654 174.900 0.200 0.000 1.218 116 G CA 1.277 46.430 45.100 0.088 0.000 0.787 116 G HN 0.469 nan 8.290 nan 0.000 0.571 117 V N 1.515 121.511 119.914 0.137 0.000 2.626 117 V HA -0.037 4.081 4.120 -0.003 0.000 0.252 117 V C 3.219 179.458 176.094 0.242 0.000 1.067 117 V CA 1.726 64.118 62.300 0.153 0.000 1.081 117 V CB -0.851 30.968 31.823 -0.007 0.000 0.686 117 V HN 0.502 nan 8.190 nan 0.000 0.468 118 A N 0.991 123.889 122.820 0.131 0.000 2.015 118 A HA -0.003 4.315 4.320 -0.003 0.000 0.219 118 A C 2.381 180.011 177.584 0.077 0.000 1.163 118 A CA 1.520 53.610 52.037 0.088 0.000 0.646 118 A CB -0.986 18.036 19.000 0.035 0.000 0.806 118 A HN 0.526 nan 8.150 nan 0.000 0.448 119 G N -0.898 107.920 108.800 0.030 0.000 2.470 119 G HA2 -0.062 3.896 3.960 -0.003 0.000 0.220 119 G HA3 -0.062 3.896 3.960 -0.003 0.000 0.220 119 G C 0.423 175.201 174.900 -0.203 0.000 1.121 119 G CA 0.268 45.285 45.100 -0.138 0.000 0.766 119 G HN 0.420 nan 8.290 nan 0.000 0.553 120 F N 2.430 122.365 119.950 -0.025 0.000 2.661 120 F HA 0.246 4.772 4.527 -0.002 0.000 0.356 120 F C 1.860 177.645 175.800 -0.024 0.000 1.244 120 F CA -0.218 57.770 58.000 -0.019 0.000 1.290 120 F CB -0.336 38.646 39.000 -0.030 0.000 1.677 120 F HN -0.095 nan 8.300 nan 0.000 0.649 121 T N -1.393 113.206 114.554 0.074 0.000 2.720 121 T HA -0.219 4.130 4.350 -0.003 0.000 0.268 121 T C 2.007 176.732 174.700 0.042 0.000 1.037 121 T CA 1.467 63.593 62.100 0.043 0.000 1.144 121 T CB -0.023 68.850 68.868 0.008 0.000 0.864 121 T HN 0.393 nan 8.240 nan 0.000 0.444 122 N N 0.725 119.454 118.700 0.048 0.000 2.182 122 N HA 0.041 4.779 4.740 -0.003 0.000 0.186 122 N C 2.328 177.854 175.510 0.027 0.000 1.036 122 N CA 1.003 54.070 53.050 0.029 0.000 0.850 122 N CB -0.416 38.087 38.487 0.026 0.000 1.010 122 N HN 0.239 nan 8.380 nan 0.000 0.432 123 S N 1.862 117.603 115.700 0.069 0.000 2.381 123 S HA -0.149 4.319 4.470 -0.003 0.000 0.230 123 S C 2.148 176.727 174.600 -0.035 0.000 1.052 123 S CA 1.042 59.264 58.200 0.037 0.000 1.068 123 S CB -0.483 62.775 63.200 0.096 0.000 0.918 123 S HN 0.261 nan 8.310 nan 0.000 0.448 124 L N 0.669 121.886 121.223 -0.010 0.000 2.012 124 L HA -0.160 4.178 4.340 -0.003 0.000 0.210 124 L C 2.760 179.595 176.870 -0.059 0.000 1.073 124 L CA 1.536 56.348 54.840 -0.047 0.000 0.748 124 L CB -0.466 41.594 42.059 0.003 0.000 0.891 124 L HN 0.269 nan 8.230 nan 0.000 0.431 125 R N 0.054 120.530 120.500 -0.040 0.000 2.096 125 R HA -0.233 4.105 4.340 -0.003 0.000 0.240 125 R C 2.365 178.609 176.300 -0.094 0.000 1.139 125 R CA 1.970 58.037 56.100 -0.054 0.000 0.952 125 R CB -0.220 30.057 30.300 -0.038 0.000 0.854 125 R HN 0.274 nan 8.270 nan 0.000 0.436 126 M N 0.359 119.900 119.600 -0.099 0.000 2.065 126 M HA -0.241 4.238 4.480 -0.003 0.000 0.259 126 M C 2.359 178.513 176.300 -0.244 0.000 1.069 126 M CA 1.801 57.011 55.300 -0.149 0.000 1.110 126 M CB -0.457 32.079 32.600 -0.108 0.000 1.328 126 M HN 0.197 nan 8.290 nan 0.000 0.405 127 L N -0.293 120.810 121.223 -0.201 0.000 2.081 127 L HA -0.295 4.043 4.340 -0.003 0.000 0.212 127 L C 2.677 179.409 176.870 -0.230 0.000 1.080 127 L CA 1.533 56.265 54.840 -0.179 0.000 0.754 127 L CB -0.651 41.323 42.059 -0.142 0.000 0.893 127 L HN 0.452 nan 8.230 nan 0.000 0.433 128 Q N -0.012 119.689 119.800 -0.164 0.000 1.990 128 Q HA -0.207 4.131 4.340 -0.003 0.000 0.200 128 Q C 1.721 177.607 176.000 -0.190 0.000 0.980 128 Q CA 1.475 57.206 55.803 -0.119 0.000 0.832 128 Q CB 0.056 28.747 28.738 -0.078 0.000 0.897 128 Q HN 0.557 nan 8.270 nan 0.000 0.427 129 Q N 0.821 120.490 119.800 -0.218 0.000 2.344 129 Q HA 0.008 4.346 4.340 -0.003 0.000 0.212 129 Q C -0.599 175.164 176.000 -0.394 0.000 0.943 129 Q CA 0.260 55.924 55.803 -0.232 0.000 0.955 129 Q CB 0.139 28.775 28.738 -0.170 0.000 1.000 129 Q HN 0.174 nan 8.270 nan 0.000 0.488 130 K N 0.549 120.559 120.400 -0.649 0.000 3.035 130 K HA -0.202 4.116 4.320 -0.003 0.000 0.262 130 K C -0.622 175.181 176.600 -1.327 0.000 1.024 130 K CA 0.842 56.316 56.287 -1.355 0.000 0.748 130 K CB -1.921 30.087 32.500 -0.820 0.000 1.247 130 K HN 0.534 nan 8.250 nan 0.000 0.482 131 R N 0.181 120.188 120.500 -0.821 0.000 4.518 131 R HA 0.104 4.442 4.340 -0.003 0.000 0.243 131 R C 1.027 177.151 176.300 -0.294 0.000 1.720 131 R CA -0.272 55.554 56.100 -0.457 0.000 1.526 131 R CB -0.344 29.803 30.300 -0.256 0.000 1.425 131 R HN 0.307 nan 8.270 nan 0.000 0.787 132 W N 1.251 122.532 121.300 -0.031 0.000 2.277 132 W HA -0.272 4.386 4.660 -0.003 0.000 0.330 132 W C 1.669 178.184 176.519 -0.007 0.000 1.263 132 W CA 0.784 58.117 57.345 -0.019 0.000 1.211 132 W CB -0.372 29.092 29.460 0.006 0.000 1.167 132 W HN 0.321 nan 8.180 nan 0.000 0.459 133 D N -0.010 120.535 120.400 0.241 0.000 2.190 133 D HA -0.230 4.408 4.640 -0.003 0.000 0.200 133 D C 1.763 178.112 176.300 0.081 0.000 0.992 133 D CA 1.916 55.998 54.000 0.137 0.000 0.854 133 D CB -0.450 40.407 40.800 0.096 0.000 0.936 133 D HN 0.420 nan 8.370 nan 0.000 0.462 134 E N 0.696 120.923 120.200 0.045 0.000 2.051 134 E HA -0.161 4.187 4.350 -0.003 0.000 0.192 134 E C 2.151 178.762 176.600 0.019 0.000 0.991 134 E CA 1.082 57.487 56.400 0.008 0.000 0.799 134 E CB 0.015 29.693 29.700 -0.037 0.000 0.748 134 E HN 0.177 nan 8.360 nan 0.000 0.449 135 A N 1.022 123.857 122.820 0.025 0.000 1.908 135 A HA -0.142 4.177 4.320 -0.003 0.000 0.218 135 A C 2.372 179.995 177.584 0.064 0.000 1.181 135 A CA 1.849 53.900 52.037 0.024 0.000 0.627 135 A CB -0.838 18.166 19.000 0.007 0.000 0.818 135 A HN 0.399 nan 8.150 nan 0.000 0.445 136 A N -0.964 121.918 122.820 0.103 0.000 2.070 136 A HA 0.101 4.419 4.320 -0.003 0.000 0.220 136 A C 2.137 179.753 177.584 0.054 0.000 1.159 136 A CA 1.708 53.812 52.037 0.113 0.000 0.656 136 A CB -0.521 18.554 19.000 0.124 0.000 0.800 136 A HN 0.348 nan 8.150 nan 0.000 0.453 137 V N -0.130 119.807 119.914 0.038 0.000 2.341 137 V HA -0.161 3.957 4.120 -0.003 0.000 0.240 137 V C 2.196 178.303 176.094 0.021 0.000 1.035 137 V CA 1.764 64.069 62.300 0.009 0.000 1.033 137 V CB -0.785 31.044 31.823 0.010 0.000 0.678 137 V HN 0.769 nan 8.190 nan 0.000 0.464 138 N N -0.390 118.335 118.700 0.042 0.000 2.430 138 N HA -0.115 4.623 4.740 -0.003 0.000 0.186 138 N C 1.754 177.338 175.510 0.123 0.000 1.032 138 N CA 0.685 53.774 53.050 0.065 0.000 0.893 138 N CB 0.021 38.544 38.487 0.059 0.000 0.957 138 N HN 0.400 nan 8.380 nan 0.000 0.442 139 L N -0.303 120.999 121.223 0.131 0.000 2.307 139 L HA 0.112 4.451 4.340 -0.003 0.000 0.211 139 L C 2.193 179.194 176.870 0.219 0.000 1.099 139 L CA 0.390 55.365 54.840 0.225 0.000 0.816 139 L CB -0.132 42.063 42.059 0.227 0.000 0.952 139 L HN 0.195 nan 8.230 nan 0.000 0.455 140 A N -0.791 122.037 122.820 0.015 0.000 2.167 140 A HA -0.080 4.239 4.320 -0.003 0.000 0.214 140 A C 1.861 179.371 177.584 -0.122 0.000 1.151 140 A CA 0.774 52.650 52.037 -0.268 0.000 0.735 140 A CB -0.111 18.608 19.000 -0.469 0.000 0.802 140 A HN 0.125 nan 8.150 nan 0.000 0.467 141 K N 1.147 121.564 120.400 0.029 0.000 2.487 141 K HA 0.036 4.355 4.320 -0.003 0.000 0.192 141 K C 0.963 177.650 176.600 0.143 0.000 1.027 141 K CA 0.674 56.999 56.287 0.064 0.000 1.054 141 K CB -0.319 32.217 32.500 0.059 0.000 0.824 141 K HN 0.639 nan 8.250 nan 0.000 0.510 142 S N 0.034 115.890 115.700 0.259 0.000 2.655 142 S HA 0.270 4.738 4.470 -0.003 0.000 0.265 142 S C 1.230 176.019 174.600 0.315 0.000 1.240 142 S CA -0.668 57.742 58.200 0.351 0.000 0.986 142 S CB 1.579 65.208 63.200 0.715 0.000 0.985 142 S HN -0.074 nan 8.310 nan 0.000 0.562 143 R N -0.545 120.132 120.500 0.294 0.000 2.115 143 R HA 0.001 4.340 4.340 -0.003 0.000 0.226 143 R C 1.886 178.390 176.300 0.340 0.000 1.100 143 R CA 1.023 57.270 56.100 0.244 0.000 0.980 143 R CB -1.301 29.107 30.300 0.180 0.000 0.875 143 R HN 0.904 nan 8.270 nan 0.000 0.445 144 W N 0.948 122.402 121.300 0.256 0.000 2.298 144 W HA -0.334 4.325 4.660 -0.002 0.000 0.328 144 W C 2.014 178.674 176.519 0.234 0.000 1.259 144 W CA 1.796 59.297 57.345 0.260 0.000 1.251 144 W CB -1.228 28.438 29.460 0.342 0.000 1.161 144 W HN 0.121 nan 8.180 nan 0.000 0.466 145 Y N 1.761 122.021 120.300 -0.067 0.000 2.036 145 Y HA -0.376 4.172 4.550 -0.003 0.000 0.273 145 Y C 2.881 178.709 175.900 -0.120 0.000 1.135 145 Y CA 2.898 60.835 58.100 -0.273 0.000 1.106 145 Y CB -1.482 36.907 38.460 -0.119 0.000 0.976 145 Y HN 0.079 nan 8.280 nan 0.000 0.483 146 N N -0.013 118.828 118.700 0.234 0.000 2.238 146 N HA -0.294 4.445 4.740 -0.003 0.000 0.200 146 N C 1.450 176.982 175.510 0.038 0.000 0.968 146 N CA 2.522 55.653 53.050 0.136 0.000 0.922 146 N CB -0.292 38.287 38.487 0.154 0.000 1.059 146 N HN 0.574 nan 8.380 nan 0.000 0.551 147 Q N -1.509 118.315 119.800 0.041 0.000 2.204 147 Q HA 0.070 4.408 4.340 -0.003 0.000 0.198 147 Q C 0.514 176.487 176.000 -0.046 0.000 0.946 147 Q CA 1.237 57.054 55.803 0.023 0.000 0.859 147 Q CB -0.080 28.710 28.738 0.087 0.000 0.946 147 Q HN 0.594 nan 8.270 nan 0.000 0.474 148 T N -1.477 112.999 114.554 -0.130 0.000 3.198 148 T HA 0.286 4.634 4.350 -0.003 0.000 0.352 148 T C -2.424 171.998 174.700 -0.464 0.000 1.197 148 T CA -1.423 60.546 62.100 -0.218 0.000 1.427 148 T CB 1.876 70.669 68.868 -0.125 0.000 0.983 148 T HN -0.121 nan 8.240 nan 0.000 0.560 149 P HA 0.001 nan 4.420 nan 0.000 0.224 149 P C 0.841 177.641 177.300 -0.834 0.000 1.157 149 P CA 0.584 63.013 63.100 -1.118 0.000 0.799 149 P CB 0.396 31.485 31.700 -1.017 0.000 0.809 150 N N 0.698 119.123 118.700 -0.458 0.000 2.132 150 N HA -0.097 4.641 4.740 -0.003 0.000 0.187 150 N C 2.109 177.464 175.510 -0.258 0.000 1.038 150 N CA 0.852 53.721 53.050 -0.302 0.000 0.846 150 N CB -0.842 37.526 38.487 -0.198 0.000 1.012 150 N HN 0.141 nan 8.380 nan 0.000 0.429 151 R N 1.260 121.632 120.500 -0.212 0.000 2.103 151 R HA -0.086 4.252 4.340 -0.003 0.000 0.242 151 R C 1.995 178.195 176.300 -0.167 0.000 1.142 151 R CA 1.726 57.760 56.100 -0.110 0.000 0.960 151 R CB -0.267 30.014 30.300 -0.031 0.000 0.858 151 R HN 0.193 nan 8.270 nan 0.000 0.439 152 A N 0.753 123.296 122.820 -0.462 0.000 2.015 152 A HA -0.165 4.153 4.320 -0.003 0.000 0.219 152 A C 2.072 179.509 177.584 -0.245 0.000 1.163 152 A CA 1.569 53.126 52.037 -0.800 0.000 0.646 152 A CB -0.384 17.799 19.000 -1.363 0.000 0.806 152 A HN 0.437 nan 8.150 nan 0.000 0.448 153 K N -0.427 119.888 120.400 -0.142 0.000 2.062 153 K HA -0.055 4.263 4.320 -0.003 0.000 0.205 153 K C 2.271 178.853 176.600 -0.030 0.000 1.051 153 K CA 1.004 57.325 56.287 0.057 0.000 0.941 153 K CB -0.138 32.369 32.500 0.012 0.000 0.719 153 K HN 0.404 nan 8.250 nan 0.000 0.440 154 R N 0.097 120.521 120.500 -0.128 0.000 2.081 154 R HA -0.096 4.242 4.340 -0.003 0.000 0.235 154 R C 2.241 178.511 176.300 -0.049 0.000 1.131 154 R CA 1.436 57.382 56.100 -0.256 0.000 0.960 154 R CB -0.362 29.629 30.300 -0.515 0.000 0.856 154 R HN 0.068 nan 8.270 nan 0.000 0.436 155 V N 1.596 121.578 119.914 0.114 0.000 2.237 155 V HA -0.246 3.872 4.120 -0.003 0.000 0.245 155 V C 2.338 178.496 176.094 0.107 0.000 1.046 155 V CA 1.808 64.207 62.300 0.165 0.000 1.007 155 V CB -0.437 31.622 31.823 0.393 0.000 0.638 155 V HN 0.257 nan 8.190 nan 0.000 0.445 156 I N 0.224 120.953 120.570 0.265 0.000 2.236 156 I HA -0.316 3.852 4.170 -0.003 0.000 0.249 156 I C 2.497 178.743 176.117 0.214 0.000 1.102 156 I CA 2.066 63.569 61.300 0.337 0.000 1.365 156 I CB -0.698 37.465 38.000 0.271 0.000 1.051 156 I HN 0.392 nan 8.210 nan 0.000 0.420 157 T N -0.413 114.199 114.554 0.097 0.000 2.701 157 T HA -0.165 4.183 4.350 -0.003 0.000 0.263 157 T C 1.921 176.618 174.700 -0.005 0.000 1.040 157 T CA 2.002 64.122 62.100 0.034 0.000 1.147 157 T CB -0.484 68.370 68.868 -0.023 0.000 0.865 157 T HN 0.333 nan 8.240 nan 0.000 0.426 158 T N 1.878 116.410 114.554 -0.037 0.000 2.685 158 T HA -0.119 4.229 4.350 -0.003 0.000 0.268 158 T C 1.589 176.174 174.700 -0.193 0.000 1.034 158 T CA 1.240 63.257 62.100 -0.138 0.000 1.149 158 T CB -0.546 68.249 68.868 -0.122 0.000 0.860 158 T HN 0.195 nan 8.240 nan 0.000 0.449 159 F N 1.395 121.273 119.950 -0.119 0.000 2.134 159 F HA 0.009 4.534 4.527 -0.003 0.000 0.299 159 F C 2.540 178.148 175.800 -0.320 0.000 1.097 159 F CA 0.752 58.639 58.000 -0.190 0.000 1.264 159 F CB -0.519 38.481 39.000 -0.001 0.000 1.001 159 F HN 0.030 nan 8.300 nan 0.000 0.479 160 R N -0.474 120.064 120.500 0.064 0.000 2.080 160 R HA -0.159 4.179 4.340 -0.003 0.000 0.236 160 R C 2.196 178.379 176.300 -0.196 0.000 1.137 160 R CA 2.275 58.376 56.100 0.002 0.000 0.943 160 R CB -0.899 29.447 30.300 0.076 0.000 0.846 160 R HN 0.404 nan 8.270 nan 0.000 0.431 161 T N -3.689 110.757 114.554 -0.180 0.000 3.035 161 T HA 0.124 4.473 4.350 -0.003 0.000 0.259 161 T C 1.290 175.822 174.700 -0.280 0.000 1.078 161 T CA 0.577 62.570 62.100 -0.178 0.000 1.132 161 T CB 0.373 69.177 68.868 -0.106 0.000 0.900 161 T HN 0.413 nan 8.240 nan 0.000 0.480 162 G N 1.991 110.566 108.800 -0.375 0.000 2.272 162 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.280 162 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.280 162 G C 0.159 174.860 174.900 -0.333 0.000 1.067 162 G CA 0.678 45.529 45.100 -0.416 0.000 0.902 162 G HN 1.422 nan 8.290 nan 0.000 0.500 163 T N -5.322 109.034 114.554 -0.329 0.000 2.769 163 T HA 0.515 4.863 4.350 -0.003 0.000 0.306 163 T C 0.271 174.820 174.700 -0.251 0.000 1.400 163 T CA -0.295 61.643 62.100 -0.270 0.000 1.007 163 T CB 0.765 69.585 68.868 -0.080 0.000 1.392 163 T HN 0.420 nan 8.240 nan 0.000 0.500 164 W N 0.309 121.627 121.300 0.029 0.000 3.345 164 W HA 0.254 4.912 4.660 -0.003 0.000 0.282 164 W C 1.039 177.618 176.519 0.101 0.000 1.302 164 W CA -0.309 57.095 57.345 0.098 0.000 1.724 164 W CB -0.363 29.143 29.460 0.075 0.000 1.104 164 W HN 0.727 nan 8.180 nan 0.000 0.694 165 D N 1.182 121.704 120.400 0.204 0.000 2.220 165 D HA -0.251 4.387 4.640 -0.003 0.000 0.198 165 D C 2.165 178.510 176.300 0.076 0.000 1.001 165 D CA 1.899 55.969 54.000 0.117 0.000 0.875 165 D CB -0.536 40.296 40.800 0.053 0.000 0.921 165 D HN 0.188 nan 8.370 nan 0.000 0.454 166 A N -1.237 121.612 122.820 0.048 0.000 2.239 166 A HA -0.066 4.252 4.320 -0.003 0.000 0.209 166 A C 0.923 178.311 177.584 -0.328 0.000 1.171 166 A CA 0.654 52.601 52.037 -0.150 0.000 0.768 166 A CB -0.341 18.509 19.000 -0.249 0.000 0.790 166 A HN 0.329 nan 8.150 nan 0.000 0.478 167 Y N -2.220 118.141 120.300 0.102 0.000 2.499 167 Y HA 0.142 4.690 4.550 -0.003 0.000 0.253 167 Y C 1.656 177.576 175.900 0.033 0.000 1.105 167 Y CA -0.111 58.034 58.100 0.074 0.000 1.240 167 Y CB 0.339 38.874 38.460 0.125 0.000 1.289 167 Y HN 0.178 nan 8.280 nan 0.000 0.534 168 K N 2.816 123.309 120.400 0.155 0.000 2.126 168 K HA -0.315 4.003 4.320 -0.003 0.000 0.224 168 K C -0.037 176.589 176.600 0.043 0.000 0.816 168 K CA 2.646 58.983 56.287 0.083 0.000 0.984 168 K CB -1.179 31.352 32.500 0.053 0.000 0.652 168 K HN 0.582 nan 8.250 nan 0.000 0.702 169 N N 1.090 119.803 118.700 0.023 0.000 3.025 169 N HA 0.279 5.017 4.740 -0.003 0.000 0.315 169 N C -0.554 174.955 175.510 -0.000 0.000 1.511 169 N CA -0.351 52.702 53.050 0.006 0.000 1.097 169 N CB 0.110 38.597 38.487 -0.001 0.000 1.395 169 N HN 0.156 nan 8.380 nan 0.000 0.511 170 L N 0.000 121.229 121.223 0.011 0.000 2.949 170 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 170 L CA 0.000 54.843 54.840 0.005 0.000 0.813 170 L CB 0.000 42.072 42.059 0.022 0.000 0.961 170 L HN 0.000 nan 8.230 nan 0.000 0.502