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 1lj9_1_A DATA FIRST_RESID 2 DATA SEQUENCE TDILREIGMI ARALDSISNI EFKELSLTRG QYLYLVRVCE NPGIIQEKIA DATA SEQUENCE ELIKVDRTTA ARAIKRLEEQ GFIYRQEDAS NKKIKRIYAT EKGKNVYPII DATA SEQUENCE VRENQHSNQV ALQGLSEVEI SQLADYLVRM RKNVSEDWEF VKKG 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.687 174.700 -0.021 0.000 1.109 2 T CA 0.000 62.088 62.100 -0.019 0.000 1.349 2 T CB 0.000 68.855 68.868 -0.021 0.000 0.612 3 D N 4.094 124.483 120.400 -0.018 0.000 2.359 3 D HA 0.116 4.752 4.640 -0.006 0.000 0.250 3 D C 1.341 177.629 176.300 -0.020 0.000 1.264 3 D CA -0.452 53.538 54.000 -0.018 0.000 0.911 3 D CB 0.411 41.203 40.800 -0.014 0.000 1.056 3 D HN 0.309 nan 8.370 nan 0.000 0.499 4 I N 4.049 124.604 120.570 -0.025 0.000 2.127 4 I HA -0.301 3.866 4.170 -0.006 0.000 0.241 4 I C 2.294 178.399 176.117 -0.020 0.000 1.075 4 I CA 0.962 62.246 61.300 -0.026 0.000 1.334 4 I CB -0.672 37.307 38.000 -0.036 0.000 1.040 4 I HN 0.551 nan 8.210 nan 0.000 0.405 5 L N -0.148 121.064 121.223 -0.018 0.000 2.201 5 L HA -0.195 4.141 4.340 -0.006 0.000 0.212 5 L C 2.711 179.572 176.870 -0.015 0.000 1.105 5 L CA 0.909 55.740 54.840 -0.016 0.000 0.775 5 L CB -0.557 41.494 42.059 -0.015 0.000 0.913 5 L HN 0.224 nan 8.230 nan 0.000 0.440 6 R N 0.309 120.801 120.500 -0.014 0.000 2.081 6 R HA -0.155 4.181 4.340 -0.006 0.000 0.235 6 R C 2.255 178.548 176.300 -0.012 0.000 1.131 6 R CA 1.213 57.305 56.100 -0.013 0.000 0.960 6 R CB -0.013 30.280 30.300 -0.011 0.000 0.856 6 R HN 0.226 nan 8.270 nan 0.000 0.436 7 E N 0.521 120.714 120.200 -0.013 0.000 2.051 7 E HA -0.178 4.168 4.350 -0.006 0.000 0.192 7 E C 2.050 178.644 176.600 -0.011 0.000 0.991 7 E CA 1.057 57.450 56.400 -0.012 0.000 0.799 7 E CB -0.231 29.462 29.700 -0.012 0.000 0.748 7 E HN 0.349 nan 8.360 nan 0.000 0.449 8 I N 0.943 121.506 120.570 -0.012 0.000 2.151 8 I HA -0.216 3.951 4.170 -0.006 0.000 0.243 8 I C 2.437 178.545 176.117 -0.014 0.000 1.080 8 I CA 1.640 62.934 61.300 -0.011 0.000 1.339 8 I CB -1.516 36.477 38.000 -0.013 0.000 1.039 8 I HN 0.117 nan 8.210 nan 0.000 0.409 9 G N 0.303 109.094 108.800 -0.015 0.000 2.421 9 G HA2 -0.250 3.706 3.960 -0.006 0.000 0.216 9 G HA3 -0.250 3.706 3.960 -0.006 0.000 0.216 9 G C 1.763 176.656 174.900 -0.012 0.000 1.171 9 G CA 0.529 45.619 45.100 -0.016 0.000 0.775 9 G HN 0.254 nan 8.290 nan 0.000 0.543 10 M N -0.065 119.529 119.600 -0.011 0.000 2.117 10 M HA 0.038 4.515 4.480 -0.006 0.000 0.262 10 M C 2.580 178.875 176.300 -0.009 0.000 1.065 10 M CA 1.150 56.445 55.300 -0.010 0.000 1.114 10 M CB -0.349 32.245 32.600 -0.010 0.000 1.361 10 M HN 0.207 nan 8.290 nan 0.000 0.408 11 I N -0.003 120.562 120.570 -0.010 0.000 2.226 11 I HA -0.256 3.910 4.170 -0.006 0.000 0.245 11 I C 2.708 178.822 176.117 -0.006 0.000 1.100 11 I CA 1.255 62.550 61.300 -0.009 0.000 1.374 11 I CB -0.596 37.398 38.000 -0.009 0.000 1.057 11 I HN 0.249 nan 8.210 nan 0.000 0.413 12 A N 0.899 123.716 122.820 -0.004 0.000 1.902 12 A HA -0.184 4.132 4.320 -0.006 0.000 0.217 12 A C 2.409 179.998 177.584 0.009 0.000 1.181 12 A CA 1.446 53.485 52.037 0.002 0.000 0.623 12 A CB -0.526 18.468 19.000 -0.009 0.000 0.818 12 A HN 0.316 nan 8.150 nan 0.000 0.443 13 R N -0.634 119.867 120.500 0.002 0.000 2.090 13 R HA 0.010 4.346 4.340 -0.006 0.000 0.228 13 R C 2.464 178.766 176.300 0.003 0.000 1.110 13 R CA 0.998 57.101 56.100 0.005 0.000 0.973 13 R CB -0.412 29.888 30.300 0.000 0.000 0.869 13 R HN 0.510 nan 8.270 nan 0.000 0.440 14 A N 1.455 124.272 122.820 -0.005 0.000 1.877 14 A HA -0.123 4.193 4.320 -0.006 0.000 0.216 14 A C 2.175 179.747 177.584 -0.020 0.000 1.186 14 A CA 1.113 53.142 52.037 -0.014 0.000 0.620 14 A CB -0.522 18.468 19.000 -0.017 0.000 0.822 14 A HN 0.160 nan 8.150 nan 0.000 0.443 15 L N -0.695 120.521 121.223 -0.012 0.000 2.046 15 L HA -0.211 4.125 4.340 -0.006 0.000 0.208 15 L C 2.400 179.266 176.870 -0.008 0.000 1.077 15 L CA 1.856 56.685 54.840 -0.018 0.000 0.747 15 L CB -0.599 41.466 42.059 0.009 0.000 0.896 15 L HN 0.519 nan 8.230 nan 0.000 0.432 16 D N -0.481 119.942 120.400 0.038 0.000 2.117 16 D HA -0.172 4.465 4.640 -0.006 0.000 0.197 16 D C 2.181 178.498 176.300 0.028 0.000 0.987 16 D CA 1.434 55.481 54.000 0.079 0.000 0.829 16 D CB 0.189 41.037 40.800 0.080 0.000 0.961 16 D HN 0.087 nan 8.370 nan 0.000 0.460 17 S N -0.628 115.073 115.700 0.000 0.000 2.399 17 S HA -0.078 4.388 4.470 -0.006 0.000 0.231 17 S C 2.030 176.596 174.600 -0.056 0.000 1.022 17 S CA 0.568 58.758 58.200 -0.016 0.000 0.983 17 S CB -0.207 62.984 63.200 -0.014 0.000 0.803 17 S HN 0.343 nan 8.310 nan 0.000 0.480 18 I N 1.158 121.676 120.570 -0.087 0.000 2.233 18 I HA -0.134 4.032 4.170 -0.006 0.000 0.243 18 I C 2.346 178.308 176.117 -0.259 0.000 1.093 18 I CA 0.846 62.060 61.300 -0.143 0.000 1.380 18 I CB -0.339 37.578 38.000 -0.139 0.000 1.067 18 I HN 0.194 nan 8.210 nan 0.000 0.413 19 S N 0.958 116.465 115.700 -0.321 0.000 2.382 19 S HA -0.155 4.312 4.470 -0.006 0.000 0.228 19 S C 1.687 176.108 174.600 -0.297 0.000 1.027 19 S CA 1.228 59.073 58.200 -0.593 0.000 0.991 19 S CB -0.399 62.533 63.200 -0.446 0.000 0.823 19 S HN 0.435 nan 8.310 nan 0.000 0.469 20 N N 1.223 119.872 118.700 -0.085 0.000 2.364 20 N HA 0.066 4.802 4.740 -0.006 0.000 0.183 20 N C 1.414 176.913 175.510 -0.018 0.000 1.022 20 N CA 0.784 53.838 53.050 0.008 0.000 0.883 20 N CB -0.234 38.270 38.487 0.029 0.000 0.965 20 N HN 0.451 nan 8.380 nan 0.000 0.438 21 I N 0.079 120.600 120.570 -0.082 0.000 2.512 21 I HA -0.046 4.120 4.170 -0.006 0.000 0.247 21 I C 2.249 178.314 176.117 -0.086 0.000 1.094 21 I CA 0.475 61.736 61.300 -0.065 0.000 1.427 21 I CB -0.064 37.894 38.000 -0.070 0.000 1.149 21 I HN 0.007 nan 8.210 nan 0.000 0.438 22 E N 1.158 121.235 120.200 -0.206 0.000 2.208 22 E HA -0.149 4.197 4.350 -0.006 0.000 0.193 22 E C 1.420 177.980 176.600 -0.067 0.000 0.988 22 E CA 1.251 57.519 56.400 -0.220 0.000 0.828 22 E CB 0.203 29.669 29.700 -0.390 0.000 0.763 22 E HN 0.348 nan 8.360 nan 0.000 0.478 23 F N 0.685 120.607 119.950 -0.047 0.000 2.664 23 F HA 0.244 4.768 4.527 -0.005 0.000 0.303 23 F C 1.936 177.747 175.800 0.018 0.000 1.092 23 F CA -0.270 57.714 58.000 -0.027 0.000 1.305 23 F CB -0.181 38.788 39.000 -0.051 0.000 1.054 23 F HN -0.041 nan 8.300 nan 0.000 0.565 24 K N 0.758 121.260 120.400 0.170 0.000 2.074 24 K HA -0.189 4.128 4.320 -0.006 0.000 0.209 24 K C 1.573 178.247 176.600 0.123 0.000 1.048 24 K CA 1.683 58.044 56.287 0.124 0.000 0.926 24 K CB 0.111 32.654 32.500 0.072 0.000 0.713 24 K HN 0.000 nan 8.250 nan 0.000 0.444 25 E N 0.371 120.641 120.200 0.116 0.000 2.427 25 E HA -0.067 4.279 4.350 -0.006 0.000 0.196 25 E C 1.473 178.150 176.600 0.127 0.000 1.028 25 E CA 0.591 57.052 56.400 0.102 0.000 0.864 25 E CB 0.194 29.941 29.700 0.078 0.000 0.813 25 E HN 0.422 nan 8.360 nan 0.000 0.514 26 L N 0.121 121.440 121.223 0.161 0.000 2.628 26 L HA 0.111 4.447 4.340 -0.006 0.000 0.229 26 L C 0.226 177.248 176.870 0.252 0.000 1.137 26 L CA -0.117 54.831 54.840 0.179 0.000 0.909 26 L CB 0.015 42.139 42.059 0.108 0.000 1.137 26 L HN -0.150 nan 8.230 nan 0.000 0.470 27 S N 0.707 116.542 115.700 0.224 0.000 3.682 27 S HA -0.173 4.293 4.470 -0.006 0.000 0.354 27 S C 0.533 175.225 174.600 0.154 0.000 1.034 27 S CA 0.534 58.886 58.200 0.253 0.000 1.084 27 S CB -1.470 61.969 63.200 0.399 0.000 0.903 27 S HN 0.411 nan 8.310 nan 0.000 0.470 28 L N 0.336 121.612 121.223 0.087 0.000 3.358 28 L HA 0.164 4.501 4.340 -0.006 0.000 0.301 28 L C 1.254 178.271 176.870 0.245 0.000 1.276 28 L CA 0.155 54.997 54.840 0.004 0.000 1.028 28 L CB 0.452 42.361 42.059 -0.250 0.000 1.421 28 L HN 0.528 nan 8.230 nan 0.000 0.604 29 T N -2.781 111.921 114.554 0.246 0.000 2.729 29 T HA 0.292 4.638 4.350 -0.006 0.000 0.298 29 T C 0.918 175.755 174.700 0.228 0.000 1.013 29 T CA -0.336 61.928 62.100 0.273 0.000 0.957 29 T CB 0.620 69.594 68.868 0.177 0.000 1.130 29 T HN 0.340 nan 8.240 nan 0.000 0.526 30 R N -0.114 120.506 120.500 0.200 0.000 3.641 30 R HA -0.186 4.151 4.340 -0.006 0.000 0.286 30 R C 1.232 177.624 176.300 0.153 0.000 1.153 30 R CA 0.564 56.752 56.100 0.146 0.000 0.775 30 R CB -2.318 28.040 30.300 0.096 0.000 1.215 30 R HN 1.591 nan 8.270 nan 0.000 0.474 31 G N -0.793 108.137 108.800 0.216 0.000 2.179 31 G HA2 -0.377 3.579 3.960 -0.006 0.000 0.260 31 G HA3 -0.377 3.579 3.960 -0.006 0.000 0.260 31 G C 0.872 175.756 174.900 -0.026 0.000 0.977 31 G CA 0.474 45.586 45.100 0.020 0.000 0.641 31 G HN 0.351 nan 8.290 nan 0.000 0.533 32 Q N -0.448 119.424 119.800 0.121 0.000 2.152 32 Q HA -0.171 4.165 4.340 -0.006 0.000 0.206 32 Q C 2.287 178.293 176.000 0.010 0.000 0.985 32 Q CA 2.302 58.161 55.803 0.093 0.000 0.863 32 Q CB -0.519 28.232 28.738 0.021 0.000 0.904 32 Q HN 1.065 nan 8.270 nan 0.000 0.422 33 Y N -0.678 119.603 120.300 -0.031 0.000 2.256 33 Y HA -0.128 4.419 4.550 -0.005 0.000 0.288 33 Y C 1.995 177.861 175.900 -0.057 0.000 1.155 33 Y CA 0.656 58.666 58.100 -0.151 0.000 1.203 33 Y CB -1.063 37.241 38.460 -0.261 0.000 0.980 33 Y HN -0.056 nan 8.280 nan 0.000 0.530 34 L N -0.840 119.899 121.223 -0.806 0.000 2.042 34 L HA -0.225 4.111 4.340 -0.006 0.000 0.210 34 L C 2.239 178.872 176.870 -0.395 0.000 1.076 34 L CA 1.745 56.203 54.840 -0.636 0.000 0.749 34 L CB -0.811 40.775 42.059 -0.789 0.000 0.893 34 L HN 0.230 nan 8.230 nan 0.000 0.432 35 Y N -1.005 119.165 120.300 -0.218 0.000 2.220 35 Y HA -0.215 4.332 4.550 -0.006 0.000 0.291 35 Y C 2.291 178.119 175.900 -0.120 0.000 1.129 35 Y CA 0.811 58.826 58.100 -0.141 0.000 1.161 35 Y CB -0.401 37.986 38.460 -0.121 0.000 0.997 35 Y HN 0.039 nan 8.280 nan 0.000 0.522 36 L N -0.499 120.733 121.223 0.016 0.000 2.046 36 L HA -0.148 4.189 4.340 -0.006 0.000 0.208 36 L C 2.157 179.015 176.870 -0.019 0.000 1.077 36 L CA 1.387 56.211 54.840 -0.027 0.000 0.747 36 L CB -0.872 41.122 42.059 -0.108 0.000 0.896 36 L HN 0.051 nan 8.230 nan 0.000 0.432 37 V N -0.388 119.543 119.914 0.028 0.000 2.287 37 V HA -0.296 3.821 4.120 -0.006 0.000 0.248 37 V C 2.811 178.892 176.094 -0.021 0.000 1.053 37 V CA 1.874 64.237 62.300 0.104 0.000 1.027 37 V CB -0.645 31.268 31.823 0.150 0.000 0.646 37 V HN 0.390 nan 8.190 nan 0.000 0.447 38 R N -0.213 120.250 120.500 -0.062 0.000 2.120 38 R HA -0.076 4.261 4.340 -0.006 0.000 0.234 38 R C 2.050 178.289 176.300 -0.103 0.000 1.123 38 R CA 1.108 57.159 56.100 -0.082 0.000 0.975 38 R CB -1.123 29.113 30.300 -0.106 0.000 0.866 38 R HN 0.429 nan 8.270 nan 0.000 0.446 39 V N -0.818 119.032 119.914 -0.106 0.000 2.427 39 V HA -0.278 3.839 4.120 -0.006 0.000 0.248 39 V C 2.216 178.195 176.094 -0.192 0.000 1.051 39 V CA 1.692 63.910 62.300 -0.137 0.000 1.048 39 V CB -0.365 31.397 31.823 -0.102 0.000 0.666 39 V HN 0.382 nan 8.190 nan 0.000 0.456 40 C N -0.217 118.911 119.300 -0.287 0.000 2.446 40 C HA -0.053 4.403 4.460 -0.006 0.000 0.279 40 C C 2.520 177.269 174.990 -0.402 0.000 1.366 40 C CA 0.504 59.226 59.018 -0.493 0.000 1.763 40 C CB -0.928 26.105 27.740 -1.177 0.000 1.929 40 C HN 0.617 nan 8.230 nan 0.000 0.509 41 E N 0.564 120.608 120.200 -0.261 0.000 2.299 41 E HA -0.004 4.343 4.350 -0.006 0.000 0.193 41 E C 0.148 176.696 176.600 -0.087 0.000 0.998 41 E CA 0.582 56.912 56.400 -0.116 0.000 0.851 41 E CB 0.030 29.709 29.700 -0.035 0.000 0.795 41 E HN 0.650 nan 8.360 nan 0.000 0.492 42 N N 1.508 120.142 118.700 -0.110 0.000 2.765 42 N HA 0.200 4.936 4.740 -0.006 0.000 0.277 42 N C -2.821 172.605 175.510 -0.139 0.000 1.750 42 N CA -1.118 51.873 53.050 -0.098 0.000 0.827 42 N CB 1.433 39.868 38.487 -0.088 0.000 1.200 42 N HN -0.065 nan 8.380 nan 0.000 0.494 43 P HA 0.017 nan 4.420 nan 0.000 0.262 43 P C 1.048 178.175 177.300 -0.289 0.000 1.182 43 P CA 1.087 64.105 63.100 -0.136 0.000 0.761 43 P CB 0.434 32.165 31.700 0.051 0.000 0.795 44 G N 2.962 111.244 108.800 -0.864 0.000 2.179 44 G HA2 -0.295 3.661 3.960 -0.006 0.000 0.260 44 G HA3 -0.295 3.661 3.960 -0.006 0.000 0.260 44 G C 0.311 174.936 174.900 -0.458 0.000 0.977 44 G CA -0.162 44.354 45.100 -0.973 0.000 0.641 44 G HN 0.627 nan 8.290 nan 0.000 0.533 45 I N 1.973 122.340 120.570 -0.337 0.000 2.948 45 I HA 0.410 4.576 4.170 -0.006 0.000 0.290 45 I C 1.266 177.277 176.117 -0.176 0.000 1.226 45 I CA -0.394 60.790 61.300 -0.194 0.000 1.413 45 I CB 0.357 38.272 38.000 -0.143 0.000 1.352 45 I HN 0.358 nan 8.210 nan 0.000 0.597 46 I N 3.751 124.258 120.570 -0.105 0.000 2.566 46 I HA 0.241 4.407 4.170 -0.006 0.000 0.303 46 I C 0.928 177.017 176.117 -0.046 0.000 0.983 46 I CA -0.745 60.509 61.300 -0.076 0.000 1.235 46 I CB 1.514 39.484 38.000 -0.049 0.000 1.386 46 I HN 0.824 nan 8.210 nan 0.000 0.494 47 Q N 2.732 122.514 119.800 -0.031 0.000 2.133 47 Q HA -0.289 4.047 4.340 -0.006 0.000 0.208 47 Q C 1.801 177.812 176.000 0.017 0.000 0.991 47 Q CA 2.688 58.490 55.803 -0.002 0.000 0.867 47 Q CB -0.078 28.659 28.738 -0.002 0.000 0.911 47 Q HN 0.909 nan 8.270 nan 0.000 0.417 48 E N 0.277 120.479 120.200 0.004 0.000 2.058 48 E HA -0.268 4.079 4.350 -0.006 0.000 0.194 48 E C 2.008 178.618 176.600 0.015 0.000 0.997 48 E CA 1.543 57.948 56.400 0.008 0.000 0.801 48 E CB -0.079 29.615 29.700 -0.010 0.000 0.746 48 E HN 0.304 nan 8.360 nan 0.000 0.450 49 K N 0.394 120.795 120.400 0.002 0.000 2.097 49 K HA -0.110 4.207 4.320 -0.006 0.000 0.205 49 K C 2.285 178.896 176.600 0.019 0.000 1.050 49 K CA 1.016 57.305 56.287 0.003 0.000 0.938 49 K CB -0.169 32.320 32.500 -0.017 0.000 0.718 49 K HN 0.211 nan 8.250 nan 0.000 0.442 50 I N 0.699 121.280 120.570 0.019 0.000 2.286 50 I HA -0.249 3.917 4.170 -0.006 0.000 0.248 50 I C 2.052 178.205 176.117 0.059 0.000 1.115 50 I CA 1.323 62.639 61.300 0.027 0.000 1.392 50 I CB -0.088 37.945 38.000 0.054 0.000 1.065 50 I HN 0.243 nan 8.210 nan 0.000 0.418 51 A N -0.130 122.757 122.820 0.112 0.000 1.933 51 A HA -0.278 4.038 4.320 -0.006 0.000 0.218 51 A C 2.269 179.993 177.584 0.233 0.000 1.175 51 A CA 1.906 54.047 52.037 0.173 0.000 0.628 51 A CB -0.676 18.436 19.000 0.187 0.000 0.814 51 A HN 0.608 nan 8.150 nan 0.000 0.444 52 E N -0.092 120.220 120.200 0.188 0.000 2.072 52 E HA -0.145 4.201 4.350 -0.006 0.000 0.191 52 E C 1.894 178.615 176.600 0.201 0.000 0.985 52 E CA 1.073 57.613 56.400 0.234 0.000 0.801 52 E CB -0.193 29.561 29.700 0.091 0.000 0.750 52 E HN 0.640 nan 8.360 nan 0.000 0.452 53 L N 0.426 121.699 121.223 0.084 0.000 2.056 53 L HA -0.117 4.220 4.340 -0.006 0.000 0.207 53 L C 2.456 179.312 176.870 -0.024 0.000 1.078 53 L CA 0.865 55.720 54.840 0.026 0.000 0.749 53 L CB -0.251 41.798 42.059 -0.017 0.000 0.901 53 L HN 0.226 nan 8.230 nan 0.000 0.433 54 I N -0.621 119.904 120.570 -0.075 0.000 2.928 54 I HA -0.128 4.038 4.170 -0.006 0.000 0.266 54 I C 0.362 176.369 176.117 -0.183 0.000 1.234 54 I CA 0.256 61.447 61.300 -0.183 0.000 1.483 54 I CB 0.083 37.870 38.000 -0.355 0.000 1.097 54 I HN 0.221 nan 8.210 nan 0.000 0.455 55 K N 0.849 121.171 120.400 -0.130 0.000 3.203 55 K HA -0.101 4.215 4.320 -0.006 0.000 0.270 55 K C -0.589 175.593 176.600 -0.697 0.000 1.132 55 K CA 0.558 56.547 56.287 -0.496 0.000 0.794 55 K CB -2.361 29.842 32.500 -0.494 0.000 1.270 55 K HN 0.364 nan 8.250 nan 0.000 0.491 56 V N -2.428 117.368 119.914 -0.195 0.000 3.074 56 V HA 0.641 4.758 4.120 -0.006 0.000 0.314 56 V C 0.447 176.728 176.094 0.312 0.000 1.117 56 V CA -1.110 61.172 62.300 -0.031 0.000 1.014 56 V CB 2.439 34.289 31.823 0.045 0.000 1.057 56 V HN 0.272 nan 8.190 nan 0.000 0.438 57 D N 1.313 121.875 120.400 0.269 0.000 2.368 57 D HA 0.124 4.760 4.640 -0.006 0.000 0.240 57 D C 0.817 177.230 176.300 0.187 0.000 1.169 57 D CA -0.410 53.760 54.000 0.284 0.000 0.906 57 D CB 1.320 42.234 40.800 0.190 0.000 1.187 57 D HN 0.605 nan 8.370 nan 0.000 0.435 58 R N 0.352 120.935 120.500 0.138 0.000 2.127 58 R HA -0.092 4.244 4.340 -0.006 0.000 0.238 58 R C 2.065 178.402 176.300 0.061 0.000 1.134 58 R CA 1.569 57.722 56.100 0.089 0.000 0.975 58 R CB -0.386 29.944 30.300 0.049 0.000 0.865 58 R HN 0.567 nan 8.270 nan 0.000 0.447 59 T N -0.070 114.516 114.554 0.054 0.000 2.857 59 T HA -0.065 4.282 4.350 -0.006 0.000 0.266 59 T C 1.801 176.513 174.700 0.021 0.000 1.048 59 T CA 1.450 63.568 62.100 0.029 0.000 1.139 59 T CB -0.098 68.785 68.868 0.026 0.000 0.874 59 T HN 0.267 nan 8.240 nan 0.000 0.455 60 T N 2.065 116.645 114.554 0.044 0.000 2.746 60 T HA -0.016 4.330 4.350 -0.006 0.000 0.267 60 T C 2.411 177.107 174.700 -0.006 0.000 1.039 60 T CA 1.173 63.292 62.100 0.032 0.000 1.142 60 T CB -0.479 68.433 68.868 0.072 0.000 0.866 60 T HN 0.420 nan 8.240 nan 0.000 0.444 61 A N 1.389 124.244 122.820 0.059 0.000 1.902 61 A HA 0.173 4.490 4.320 -0.006 0.000 0.217 61 A C 2.638 180.161 177.584 -0.102 0.000 1.181 61 A CA 1.789 53.852 52.037 0.044 0.000 0.623 61 A CB -1.075 18.045 19.000 0.199 0.000 0.818 61 A HN 0.499 nan 8.150 nan 0.000 0.443 62 A N -0.348 122.447 122.820 -0.042 0.000 1.908 62 A HA -0.174 4.142 4.320 -0.006 0.000 0.218 62 A C 2.225 179.755 177.584 -0.090 0.000 1.181 62 A CA 1.547 53.552 52.037 -0.052 0.000 0.627 62 A CB -0.445 18.544 19.000 -0.020 0.000 0.818 62 A HN 0.398 nan 8.150 nan 0.000 0.445 63 R N -0.364 120.078 120.500 -0.097 0.000 2.073 63 R HA -0.065 4.271 4.340 -0.006 0.000 0.234 63 R C 2.447 178.644 176.300 -0.173 0.000 1.134 63 R CA 1.494 57.533 56.100 -0.101 0.000 0.952 63 R CB -1.268 28.988 30.300 -0.074 0.000 0.850 63 R HN 0.535 nan 8.270 nan 0.000 0.433 64 A N 1.385 124.007 122.820 -0.331 0.000 1.898 64 A HA -0.102 4.214 4.320 -0.006 0.000 0.216 64 A C 2.151 179.485 177.584 -0.415 0.000 1.181 64 A CA 1.077 52.789 52.037 -0.541 0.000 0.620 64 A CB -0.341 17.825 19.000 -1.390 0.000 0.819 64 A HN 0.080 nan 8.150 nan 0.000 0.442 65 I N -0.079 120.278 120.570 -0.354 0.000 2.286 65 I HA -0.170 3.997 4.170 -0.006 0.000 0.248 65 I C 2.309 178.379 176.117 -0.079 0.000 1.115 65 I CA 1.861 63.060 61.300 -0.167 0.000 1.392 65 I CB -1.025 36.916 38.000 -0.099 0.000 1.065 65 I HN 0.329 nan 8.210 nan 0.000 0.418 66 K N 1.379 121.731 120.400 -0.079 0.000 2.057 66 K HA -0.205 4.112 4.320 -0.006 0.000 0.206 66 K C 2.230 178.823 176.600 -0.011 0.000 1.050 66 K CA 1.345 57.612 56.287 -0.032 0.000 0.935 66 K CB -0.185 32.296 32.500 -0.033 0.000 0.715 66 K HN -0.065 nan 8.250 nan 0.000 0.439 67 R N 0.478 120.959 120.500 -0.031 0.000 2.075 67 R HA 0.079 4.415 4.340 -0.006 0.000 0.232 67 R C 2.075 178.417 176.300 0.071 0.000 1.126 67 R CA 1.437 57.542 56.100 0.009 0.000 0.963 67 R CB -0.682 29.611 30.300 -0.012 0.000 0.858 67 R HN 0.313 nan 8.270 nan 0.000 0.435 68 L N 0.166 121.426 121.223 0.061 0.000 2.083 68 L HA -0.144 4.192 4.340 -0.006 0.000 0.209 68 L C 2.476 179.469 176.870 0.205 0.000 1.083 68 L CA 1.897 56.849 54.840 0.186 0.000 0.752 68 L CB -0.468 41.651 42.059 0.100 0.000 0.899 68 L HN 0.398 nan 8.230 nan 0.000 0.433 69 E N 0.372 120.638 120.200 0.110 0.000 2.072 69 E HA -0.236 4.111 4.350 -0.006 0.000 0.191 69 E C 1.960 178.604 176.600 0.074 0.000 0.985 69 E CA 1.247 57.706 56.400 0.098 0.000 0.801 69 E CB 0.110 29.852 29.700 0.071 0.000 0.750 69 E HN 0.488 nan 8.360 nan 0.000 0.452 70 E N 0.180 120.416 120.200 0.060 0.000 2.153 70 E HA -0.183 4.163 4.350 -0.006 0.000 0.194 70 E C 1.756 178.373 176.600 0.029 0.000 0.988 70 E CA 0.857 57.280 56.400 0.039 0.000 0.811 70 E CB -0.001 29.720 29.700 0.034 0.000 0.746 70 E HN 0.379 nan 8.360 nan 0.000 0.466 71 Q N -0.320 119.519 119.800 0.064 0.000 2.322 71 Q HA 0.093 4.430 4.340 -0.006 0.000 0.203 71 Q C 0.618 176.483 176.000 -0.226 0.000 0.923 71 Q CA 0.333 56.136 55.803 0.001 0.000 0.949 71 Q CB 0.823 29.671 28.738 0.184 0.000 1.039 71 Q HN 0.385 nan 8.270 nan 0.000 0.496 72 G N 0.633 109.365 108.800 -0.113 0.000 2.179 72 G HA2 -0.279 3.677 3.960 -0.006 0.000 0.257 72 G HA3 -0.279 3.677 3.960 -0.006 0.000 0.257 72 G C 0.228 175.020 174.900 -0.181 0.000 1.010 72 G CA 0.215 45.225 45.100 -0.149 0.000 0.736 72 G HN 0.407 nan 8.290 nan 0.000 0.513 73 F N 0.129 120.114 119.950 0.058 0.000 2.530 73 F HA 0.402 4.926 4.527 -0.005 0.000 0.292 73 F C 1.758 177.604 175.800 0.076 0.000 1.109 73 F CA 0.980 59.016 58.000 0.061 0.000 1.450 73 F CB 0.199 39.226 39.000 0.045 0.000 1.114 73 F HN 0.479 nan 8.300 nan 0.000 0.560 74 I N -3.119 117.606 120.570 0.257 0.000 3.191 74 I HA 0.561 4.727 4.170 -0.006 0.000 0.313 74 I C -1.415 174.840 176.117 0.230 0.000 1.193 74 I CA -1.401 60.010 61.300 0.186 0.000 0.968 74 I CB 2.403 40.456 38.000 0.090 0.000 1.262 74 I HN -0.056 nan 8.210 nan 0.000 0.456 75 Y N 0.073 120.438 120.300 0.109 0.000 2.581 75 Y HA 0.794 5.340 4.550 -0.006 0.000 0.345 75 Y C -1.363 174.613 175.900 0.127 0.000 1.036 75 Y CA -1.271 56.887 58.100 0.097 0.000 1.042 75 Y CB 1.578 40.087 38.460 0.082 0.000 1.289 75 Y HN 0.541 nan 8.280 nan 0.000 0.471 76 R N 2.409 123.040 120.500 0.218 0.000 2.476 76 R HA 0.317 4.654 4.340 -0.006 0.000 0.305 76 R C -1.413 175.013 176.300 0.210 0.000 0.965 76 R CA -0.961 55.210 56.100 0.117 0.000 0.867 76 R CB 2.241 32.577 30.300 0.059 0.000 1.176 76 R HN 0.895 nan 8.270 nan 0.000 0.447 77 Q N 2.023 121.960 119.800 0.227 0.000 2.290 77 Q HA 0.315 4.651 4.340 -0.006 0.000 0.259 77 Q C -0.900 175.181 176.000 0.135 0.000 0.941 77 Q CA -0.787 55.149 55.803 0.221 0.000 0.912 77 Q CB 1.882 30.790 28.738 0.284 0.000 1.244 77 Q HN 0.403 nan 8.270 nan 0.000 0.441 78 E N 2.322 122.581 120.200 0.097 0.000 2.354 78 E HA 0.028 4.374 4.350 -0.006 0.000 0.269 78 E C -0.924 175.713 176.600 0.060 0.000 1.036 78 E CA -0.331 56.107 56.400 0.064 0.000 0.876 78 E CB 0.726 30.454 29.700 0.048 0.000 1.009 78 E HN 0.617 nan 8.360 nan 0.000 0.416 79 D N 1.003 121.431 120.400 0.046 0.000 2.372 79 D HA 0.092 4.728 4.640 -0.006 0.000 0.243 79 D C 0.663 176.982 176.300 0.032 0.000 1.121 79 D CA 0.240 54.264 54.000 0.041 0.000 0.898 79 D CB 1.129 41.946 40.800 0.028 0.000 1.202 79 D HN 0.434 nan 8.370 nan 0.000 0.428 80 A N 2.260 125.098 122.820 0.030 0.000 1.898 80 A HA -0.117 4.200 4.320 -0.006 0.000 0.216 80 A C 2.140 179.734 177.584 0.017 0.000 1.181 80 A CA 1.471 53.522 52.037 0.023 0.000 0.620 80 A CB -0.480 18.533 19.000 0.021 0.000 0.819 80 A HN 0.554 nan 8.150 nan 0.000 0.442 81 S N -0.447 115.262 115.700 0.016 0.000 2.406 81 S HA -0.028 4.438 4.470 -0.006 0.000 0.228 81 S C 0.770 175.376 174.600 0.010 0.000 1.020 81 S CA 0.992 59.199 58.200 0.011 0.000 0.965 81 S CB -0.143 63.063 63.200 0.010 0.000 0.798 81 S HN 0.641 nan 8.310 nan 0.000 0.488 82 N N 0.871 119.578 118.700 0.012 0.000 2.607 82 N HA 0.182 4.918 4.740 -0.006 0.000 0.271 82 N C 0.294 175.812 175.510 0.012 0.000 1.142 82 N CA -0.334 52.722 53.050 0.009 0.000 0.810 82 N CB 0.816 39.306 38.487 0.006 0.000 1.306 82 N HN -0.240 nan 8.380 nan 0.000 0.536 83 K N 2.328 122.736 120.400 0.013 0.000 2.228 83 K HA -0.121 4.195 4.320 -0.006 0.000 0.205 83 K C 0.435 177.044 176.600 0.015 0.000 1.045 83 K CA 1.406 57.702 56.287 0.016 0.000 0.931 83 K CB 0.227 32.735 32.500 0.014 0.000 0.727 83 K HN 0.565 nan 8.250 nan 0.000 0.458 84 K N -0.014 120.392 120.400 0.010 0.000 2.432 84 K HA 0.077 4.394 4.320 -0.006 0.000 0.196 84 K C 0.587 177.190 176.600 0.005 0.000 1.038 84 K CA 0.257 56.548 56.287 0.007 0.000 0.986 84 K CB 0.221 32.723 32.500 0.003 0.000 0.782 84 K HN 0.132 nan 8.250 nan 0.000 0.485 85 I N 2.019 122.593 120.570 0.007 0.000 2.315 85 I HA 0.101 4.267 4.170 -0.006 0.000 0.291 85 I C -0.408 175.714 176.117 0.008 0.000 1.006 85 I CA -0.419 60.883 61.300 0.003 0.000 1.265 85 I CB 1.107 39.108 38.000 0.002 0.000 1.387 85 I HN -0.133 nan 8.210 nan 0.000 0.475 86 K N 6.752 127.151 120.400 -0.001 0.000 2.376 86 K HA 0.542 4.858 4.320 -0.006 0.000 0.257 86 K C -0.815 175.762 176.600 -0.038 0.000 0.939 86 K CA -0.793 55.495 56.287 0.002 0.000 0.809 86 K CB 2.098 34.602 32.500 0.007 0.000 1.121 86 K HN 0.461 nan 8.250 nan 0.000 0.425 87 R N 2.835 123.311 120.500 -0.040 0.000 2.265 87 R HA 0.391 4.727 4.340 -0.006 0.000 0.319 87 R C -0.243 175.859 176.300 -0.330 0.000 1.006 87 R CA -0.518 55.472 56.100 -0.182 0.000 0.880 87 R CB 0.740 30.967 30.300 -0.122 0.000 1.077 87 R HN 0.459 nan 8.270 nan 0.000 0.454 88 I N 3.796 124.087 120.570 -0.464 0.000 2.353 88 I HA 0.276 4.442 4.170 -0.006 0.000 0.293 88 I C -0.666 175.013 176.117 -0.730 0.000 0.992 88 I CA -0.502 60.534 61.300 -0.439 0.000 1.268 88 I CB 0.628 38.486 38.000 -0.237 0.000 1.387 88 I HN 0.422 nan 8.210 nan 0.000 0.478 89 Y N 3.726 123.745 120.300 -0.469 0.000 2.545 89 Y HA 0.657 5.203 4.550 -0.006 0.000 0.348 89 Y C 0.303 175.988 175.900 -0.358 0.000 1.002 89 Y CA -1.046 56.757 58.100 -0.495 0.000 1.039 89 Y CB 1.781 39.755 38.460 -0.810 0.000 1.271 89 Y HN 0.572 nan 8.280 nan 0.000 0.467 90 A N 1.330 124.165 122.820 0.025 0.000 2.388 90 A HA 0.526 4.843 4.320 -0.006 0.000 0.257 90 A C 0.450 178.177 177.584 0.238 0.000 1.095 90 A CA -0.155 51.944 52.037 0.103 0.000 0.791 90 A CB -0.152 18.884 19.000 0.059 0.000 1.029 90 A HN 0.772 nan 8.150 nan 0.000 0.489 91 T N -0.725 113.991 114.554 0.271 0.000 2.771 91 T HA 0.232 4.579 4.350 -0.006 0.000 0.290 91 T C 1.055 175.851 174.700 0.160 0.000 1.005 91 T CA 0.384 62.641 62.100 0.261 0.000 0.944 91 T CB 0.541 69.519 68.868 0.182 0.000 1.147 91 T HN 0.750 nan 8.240 nan 0.000 0.534 92 E N 0.200 120.459 120.200 0.099 0.000 2.085 92 E HA -0.231 4.115 4.350 -0.006 0.000 0.194 92 E C 2.102 178.749 176.600 0.078 0.000 0.994 92 E CA 1.313 57.756 56.400 0.072 0.000 0.801 92 E CB -0.140 29.580 29.700 0.034 0.000 0.743 92 E HN 0.719 nan 8.360 nan 0.000 0.453 93 K N -0.237 120.196 120.400 0.055 0.000 2.057 93 K HA -0.117 4.200 4.320 -0.006 0.000 0.207 93 K C 2.137 178.844 176.600 0.179 0.000 1.049 93 K CA 1.493 57.806 56.287 0.044 0.000 0.931 93 K CB -0.410 32.022 32.500 -0.113 0.000 0.714 93 K HN 0.222 nan 8.250 nan 0.000 0.440 94 G N 1.202 110.150 108.800 0.247 0.000 2.418 94 G HA2 -0.239 3.717 3.960 -0.006 0.000 0.217 94 G HA3 -0.239 3.717 3.960 -0.006 0.000 0.217 94 G C 1.271 176.312 174.900 0.236 0.000 1.158 94 G CA 0.789 46.095 45.100 0.344 0.000 0.771 94 G HN 0.304 nan 8.290 nan 0.000 0.545 95 K N 0.265 120.770 120.400 0.176 0.000 2.097 95 K HA -0.028 4.288 4.320 -0.006 0.000 0.205 95 K C 2.261 178.974 176.600 0.189 0.000 1.050 95 K CA 0.951 57.338 56.287 0.166 0.000 0.938 95 K CB -0.092 32.481 32.500 0.121 0.000 0.718 95 K HN 0.121 nan 8.250 nan 0.000 0.442 96 N N 0.518 119.308 118.700 0.151 0.000 2.244 96 N HA -0.096 4.641 4.740 -0.006 0.000 0.183 96 N C 1.720 177.305 175.510 0.125 0.000 1.016 96 N CA 0.870 53.992 53.050 0.120 0.000 0.866 96 N CB -0.002 38.538 38.487 0.088 0.000 0.980 96 N HN -0.042 nan 8.380 nan 0.000 0.430 97 V N 0.427 120.440 119.914 0.165 0.000 2.725 97 V HA -0.127 3.989 4.120 -0.006 0.000 0.247 97 V C 1.930 178.083 176.094 0.098 0.000 1.058 97 V CA 0.573 62.953 62.300 0.134 0.000 1.080 97 V CB -0.700 31.246 31.823 0.205 0.000 0.713 97 V HN 0.192 nan 8.190 nan 0.000 0.465 98 Y N 2.694 123.009 120.300 0.025 0.000 2.062 98 Y HA -0.252 4.295 4.550 -0.005 0.000 0.276 98 Y C -0.148 175.752 175.900 0.000 0.000 1.189 98 Y CA 2.514 60.614 58.100 0.000 0.000 1.130 98 Y CB -1.884 36.589 38.460 0.023 0.000 0.959 98 Y HN 0.317 nan 8.280 nan 0.000 0.499 99 P HA -0.207 nan 4.420 nan 0.000 0.216 99 P C 1.887 179.069 177.300 -0.196 0.000 1.150 99 P CA 2.391 65.319 63.100 -0.286 0.000 0.843 99 P CB -0.171 31.476 31.700 -0.089 0.000 0.787 100 I N -1.139 119.368 120.570 -0.105 0.000 2.179 100 I HA -0.222 3.944 4.170 -0.006 0.000 0.242 100 I C 2.073 178.147 176.117 -0.071 0.000 1.088 100 I CA 1.282 62.547 61.300 -0.059 0.000 1.357 100 I CB -0.634 37.354 38.000 -0.020 0.000 1.051 100 I HN -0.113 nan 8.210 nan 0.000 0.409 101 I N 0.346 120.831 120.570 -0.141 0.000 2.226 101 I HA -0.216 3.950 4.170 -0.006 0.000 0.245 101 I C 2.688 178.760 176.117 -0.076 0.000 1.100 101 I CA 1.445 62.657 61.300 -0.147 0.000 1.374 101 I CB -1.333 36.548 38.000 -0.199 0.000 1.057 101 I HN 0.080 nan 8.210 nan 0.000 0.413 102 V N 1.248 121.033 119.914 -0.216 0.000 2.287 102 V HA -0.274 3.842 4.120 -0.006 0.000 0.248 102 V C 2.708 178.754 176.094 -0.080 0.000 1.053 102 V CA 1.860 64.039 62.300 -0.202 0.000 1.027 102 V CB -0.771 30.805 31.823 -0.412 0.000 0.646 102 V HN 0.388 nan 8.190 nan 0.000 0.447 103 R N -0.559 119.897 120.500 -0.074 0.000 2.115 103 R HA -0.079 4.257 4.340 -0.006 0.000 0.226 103 R C 2.306 178.630 176.300 0.040 0.000 1.100 103 R CA 0.873 56.963 56.100 -0.016 0.000 0.980 103 R CB -0.215 30.070 30.300 -0.026 0.000 0.875 103 R HN 0.494 nan 8.270 nan 0.000 0.445 104 E N 0.629 120.866 120.200 0.062 0.000 2.106 104 E HA -0.106 4.240 4.350 -0.006 0.000 0.192 104 E C 1.513 178.183 176.600 0.117 0.000 0.984 104 E CA 0.863 57.332 56.400 0.115 0.000 0.806 104 E CB -0.127 29.706 29.700 0.221 0.000 0.750 104 E HN 0.286 nan 8.360 nan 0.000 0.458 105 N N 1.121 119.881 118.700 0.100 0.000 2.142 105 N HA -0.121 4.615 4.740 -0.006 0.000 0.186 105 N C 1.848 177.390 175.510 0.052 0.000 1.023 105 N CA 0.812 53.910 53.050 0.081 0.000 0.852 105 N CB -0.220 38.326 38.487 0.098 0.000 0.998 105 N HN 0.312 nan 8.380 nan 0.000 0.424 106 Q N -0.298 119.532 119.800 0.049 0.000 2.124 106 Q HA -0.158 4.178 4.340 -0.006 0.000 0.202 106 Q C 1.951 177.976 176.000 0.041 0.000 0.977 106 Q CA 1.087 56.911 55.803 0.035 0.000 0.850 106 Q CB -0.231 28.525 28.738 0.030 0.000 0.901 106 Q HN 0.589 nan 8.270 nan 0.000 0.429 107 H N -0.099 118.964 119.070 -0.013 0.000 2.389 107 H HA -0.025 4.528 4.556 -0.004 0.000 0.299 107 H C 1.818 177.131 175.328 -0.025 0.000 1.081 107 H CA 1.489 57.525 56.048 -0.019 0.000 1.345 107 H CB 0.409 30.157 29.762 -0.024 0.000 1.393 107 H HN 0.137 nan 8.280 nan 0.000 0.520 108 S N 0.642 116.286 115.700 -0.093 0.000 2.368 108 S HA -0.140 4.327 4.470 -0.006 0.000 0.225 108 S C 1.900 176.418 174.600 -0.137 0.000 1.030 108 S CA 1.444 59.562 58.200 -0.136 0.000 0.999 108 S CB -0.224 62.947 63.200 -0.047 0.000 0.844 108 S HN 0.549 nan 8.310 nan 0.000 0.459 109 N N 1.198 119.849 118.700 -0.083 0.000 2.120 109 N HA -0.128 4.609 4.740 -0.006 0.000 0.188 109 N C 1.833 177.288 175.510 -0.092 0.000 1.024 109 N CA 1.139 54.151 53.050 -0.063 0.000 0.852 109 N CB -0.205 38.264 38.487 -0.029 0.000 1.003 109 N HN 0.476 nan 8.380 nan 0.000 0.424 110 Q N 0.471 120.196 119.800 -0.126 0.000 2.124 110 Q HA -0.110 4.226 4.340 -0.006 0.000 0.202 110 Q C 1.632 177.536 176.000 -0.161 0.000 0.977 110 Q CA 1.195 56.922 55.803 -0.126 0.000 0.850 110 Q CB 0.084 28.752 28.738 -0.116 0.000 0.901 110 Q HN 0.175 nan 8.270 nan 0.000 0.429 111 V N 0.936 120.692 119.914 -0.263 0.000 2.307 111 V HA -0.243 3.873 4.120 -0.006 0.000 0.245 111 V C 2.386 178.408 176.094 -0.120 0.000 1.045 111 V CA 1.747 63.918 62.300 -0.216 0.000 1.024 111 V CB -1.037 30.615 31.823 -0.285 0.000 0.651 111 V HN 0.545 nan 8.190 nan 0.000 0.449 112 A N -0.319 122.437 122.820 -0.107 0.000 1.933 112 A HA -0.095 4.222 4.320 -0.006 0.000 0.218 112 A C 2.026 179.581 177.584 -0.047 0.000 1.175 112 A CA 1.544 53.542 52.037 -0.065 0.000 0.628 112 A CB -0.462 18.507 19.000 -0.052 0.000 0.814 112 A HN 0.534 nan 8.150 nan 0.000 0.444 113 L N -0.090 121.103 121.223 -0.050 0.000 2.612 113 L HA 0.052 4.388 4.340 -0.006 0.000 0.230 113 L C 0.301 177.151 176.870 -0.032 0.000 1.140 113 L CA -0.354 54.465 54.840 -0.034 0.000 0.896 113 L CB -0.373 41.667 42.059 -0.031 0.000 1.065 113 L HN 0.433 nan 8.230 nan 0.000 0.447 114 Q N 0.502 120.278 119.800 -0.040 0.000 2.304 114 Q HA 0.073 4.409 4.340 -0.006 0.000 0.315 114 Q C 1.330 177.318 176.000 -0.021 0.000 1.075 114 Q CA 1.055 56.839 55.803 -0.032 0.000 0.988 114 Q CB 0.335 29.052 28.738 -0.035 0.000 1.146 114 Q HN 0.446 nan 8.270 nan 0.000 0.383 115 G N 2.025 110.815 108.800 -0.016 0.000 2.299 115 G HA2 -0.279 3.678 3.960 -0.006 0.000 0.237 115 G HA3 -0.279 3.678 3.960 -0.006 0.000 0.237 115 G C 0.082 174.977 174.900 -0.008 0.000 1.027 115 G CA -0.266 44.828 45.100 -0.011 0.000 0.619 115 G HN 0.480 nan 8.290 nan 0.000 0.513 116 L N 2.510 123.728 121.223 -0.009 0.000 2.349 116 L HA 0.532 4.868 4.340 -0.006 0.000 0.275 116 L C 1.420 178.286 176.870 -0.008 0.000 1.115 116 L CA -0.006 54.830 54.840 -0.006 0.000 0.820 116 L CB 1.366 43.422 42.059 -0.005 0.000 1.135 116 L HN 0.484 nan 8.230 nan 0.000 0.445 117 S N 1.135 116.831 115.700 -0.006 0.000 2.624 117 S HA 0.060 4.526 4.470 -0.006 0.000 0.263 117 S C 0.927 175.520 174.600 -0.012 0.000 1.287 117 S CA -0.569 57.626 58.200 -0.008 0.000 0.990 117 S CB 1.495 64.691 63.200 -0.006 0.000 0.950 117 S HN 0.736 nan 8.310 nan 0.000 0.561 118 E N 0.433 120.626 120.200 -0.013 0.000 2.085 118 E HA -0.142 4.204 4.350 -0.006 0.000 0.194 118 E C 1.827 178.414 176.600 -0.022 0.000 0.994 118 E CA 1.563 57.953 56.400 -0.016 0.000 0.801 118 E CB -0.475 29.216 29.700 -0.014 0.000 0.743 118 E HN 0.564 nan 8.360 nan 0.000 0.453 119 V N 1.473 121.375 119.914 -0.021 0.000 2.343 119 V HA -0.239 3.877 4.120 -0.006 0.000 0.247 119 V C 2.282 178.356 176.094 -0.034 0.000 1.051 119 V CA 2.200 64.483 62.300 -0.027 0.000 1.036 119 V CB -0.513 31.298 31.823 -0.020 0.000 0.654 119 V HN 0.278 nan 8.190 nan 0.000 0.451 120 E N -0.051 120.137 120.200 -0.020 0.000 2.072 120 E HA -0.169 4.178 4.350 -0.006 0.000 0.191 120 E C 2.174 178.760 176.600 -0.024 0.000 0.985 120 E CA 1.387 57.780 56.400 -0.013 0.000 0.801 120 E CB -0.197 29.506 29.700 0.004 0.000 0.750 120 E HN 0.552 nan 8.360 nan 0.000 0.452 121 I N 0.980 121.536 120.570 -0.024 0.000 2.286 121 I HA -0.239 3.927 4.170 -0.006 0.000 0.248 121 I C 2.297 178.385 176.117 -0.050 0.000 1.115 121 I CA 0.713 61.997 61.300 -0.027 0.000 1.392 121 I CB -0.141 37.847 38.000 -0.021 0.000 1.065 121 I HN 0.004 nan 8.210 nan 0.000 0.418 122 S N 0.178 115.840 115.700 -0.062 0.000 2.383 122 S HA -0.193 4.273 4.470 -0.006 0.000 0.227 122 S C 1.946 176.455 174.600 -0.152 0.000 1.026 122 S CA 1.186 59.336 58.200 -0.084 0.000 0.981 122 S CB -0.178 62.980 63.200 -0.071 0.000 0.818 122 S HN 0.487 nan 8.310 nan 0.000 0.472 123 Q N 0.222 119.907 119.800 -0.192 0.000 2.079 123 Q HA -0.031 4.305 4.340 -0.006 0.000 0.200 123 Q C 2.259 177.937 176.000 -0.537 0.000 0.974 123 Q CA 0.922 56.479 55.803 -0.410 0.000 0.840 123 Q CB -0.341 28.207 28.738 -0.318 0.000 0.898 123 Q HN 0.365 nan 8.270 nan 0.000 0.430 124 L N 1.019 122.132 121.223 -0.183 0.000 2.017 124 L HA -0.151 4.185 4.340 -0.006 0.000 0.208 124 L C 2.230 179.084 176.870 -0.025 0.000 1.073 124 L CA 2.116 56.956 54.840 -0.000 0.000 0.745 124 L CB -0.851 41.231 42.059 0.039 0.000 0.894 124 L HN 0.130 nan 8.230 nan 0.000 0.432 125 A N -0.644 122.138 122.820 -0.064 0.000 1.892 125 A HA -0.332 3.985 4.320 -0.006 0.000 0.218 125 A C 2.116 179.668 177.584 -0.053 0.000 1.188 125 A CA 2.153 54.164 52.037 -0.043 0.000 0.631 125 A CB -1.200 17.772 19.000 -0.048 0.000 0.822 125 A HN 0.617 nan 8.150 nan 0.000 0.447 126 D N -1.863 118.456 120.400 -0.135 0.000 2.097 126 D HA -0.184 4.453 4.640 -0.006 0.000 0.195 126 D C 1.688 177.971 176.300 -0.029 0.000 0.989 126 D CA 1.538 55.460 54.000 -0.129 0.000 0.827 126 D CB -0.273 40.386 40.800 -0.236 0.000 0.966 126 D HN 0.489 nan 8.370 nan 0.000 0.456 127 Y N 0.414 120.712 120.300 -0.003 0.000 2.181 127 Y HA -0.036 4.509 4.550 -0.009 0.000 0.288 127 Y C 2.381 178.279 175.900 -0.003 0.000 1.146 127 Y CA 0.635 58.733 58.100 -0.003 0.000 1.164 127 Y CB -0.806 37.651 38.460 -0.005 0.000 0.982 127 Y HN 0.067 nan 8.280 nan 0.000 0.515 128 L N -1.403 119.913 121.223 0.155 0.000 2.093 128 L HA -0.165 4.171 4.340 -0.006 0.000 0.208 128 L C 2.292 179.195 176.870 0.055 0.000 1.085 128 L CA 0.621 55.512 54.840 0.084 0.000 0.755 128 L CB -0.725 41.367 42.059 0.056 0.000 0.904 128 L HN 0.048 nan 8.230 nan 0.000 0.435 129 V N -0.041 119.900 119.914 0.044 0.000 2.343 129 V HA -0.284 3.832 4.120 -0.006 0.000 0.247 129 V C 2.694 178.812 176.094 0.040 0.000 1.051 129 V CA 1.881 64.199 62.300 0.031 0.000 1.036 129 V CB -0.554 31.279 31.823 0.017 0.000 0.654 129 V HN 0.411 nan 8.190 nan 0.000 0.451 130 R N 0.055 120.589 120.500 0.057 0.000 2.073 130 R HA -0.137 4.200 4.340 -0.006 0.000 0.234 130 R C 2.234 178.564 176.300 0.049 0.000 1.134 130 R CA 2.013 58.147 56.100 0.057 0.000 0.952 130 R CB -0.472 29.878 30.300 0.083 0.000 0.850 130 R HN 0.441 nan 8.270 nan 0.000 0.433 131 M N -0.039 119.593 119.600 0.053 0.000 2.080 131 M HA -0.180 4.296 4.480 -0.006 0.000 0.260 131 M C 2.445 178.763 176.300 0.031 0.000 1.068 131 M CA 1.808 57.129 55.300 0.035 0.000 1.109 131 M CB -0.390 32.228 32.600 0.031 0.000 1.342 131 M HN 0.134 nan 8.290 nan 0.000 0.405 132 R N 1.239 121.757 120.500 0.031 0.000 2.091 132 R HA -0.156 4.181 4.340 -0.006 0.000 0.238 132 R C 1.824 178.149 176.300 0.042 0.000 1.136 132 R CA 1.750 57.866 56.100 0.027 0.000 0.959 132 R CB -0.255 30.057 30.300 0.021 0.000 0.856 132 R HN 0.397 nan 8.270 nan 0.000 0.437 133 K N 0.104 120.529 120.400 0.042 0.000 2.057 133 K HA -0.101 4.216 4.320 -0.006 0.000 0.207 133 K C 2.067 178.698 176.600 0.052 0.000 1.049 133 K CA 1.844 58.160 56.287 0.048 0.000 0.931 133 K CB -0.231 32.291 32.500 0.037 0.000 0.714 133 K HN 0.385 nan 8.250 nan 0.000 0.440 134 N N 0.457 119.182 118.700 0.042 0.000 2.025 134 N HA -0.187 4.549 4.740 -0.006 0.000 0.194 134 N C 1.940 177.483 175.510 0.055 0.000 1.044 134 N CA 1.779 54.851 53.050 0.037 0.000 0.851 134 N CB -0.177 38.325 38.487 0.025 0.000 1.036 134 N HN 0.076 nan 8.380 nan 0.000 0.422 135 V N -1.922 118.026 119.914 0.056 0.000 2.548 135 V HA -0.063 4.054 4.120 -0.006 0.000 0.249 135 V C 1.978 178.157 176.094 0.140 0.000 1.055 135 V CA 1.471 63.816 62.300 0.075 0.000 1.065 135 V CB -0.423 31.421 31.823 0.035 0.000 0.681 135 V HN 0.130 nan 8.190 nan 0.000 0.462 136 S N 0.250 116.035 115.700 0.143 0.000 2.368 136 S HA -0.162 4.305 4.470 -0.006 0.000 0.224 136 S C 2.022 176.772 174.600 0.249 0.000 1.029 136 S CA 1.579 59.924 58.200 0.241 0.000 0.988 136 S CB -0.434 62.874 63.200 0.180 0.000 0.838 136 S HN 0.768 nan 8.310 nan 0.000 0.462 137 E N 1.550 121.841 120.200 0.153 0.000 2.150 137 E HA -0.169 4.178 4.350 -0.006 0.000 0.193 137 E C 1.555 178.249 176.600 0.157 0.000 0.985 137 E CA 0.991 57.464 56.400 0.121 0.000 0.814 137 E CB -0.282 29.460 29.700 0.070 0.000 0.752 137 E HN 0.377 nan 8.360 nan 0.000 0.466 138 D N -0.559 119.941 120.400 0.167 0.000 2.144 138 D HA -0.149 4.487 4.640 -0.006 0.000 0.200 138 D C 1.661 178.135 176.300 0.291 0.000 0.978 138 D CA 1.153 55.270 54.000 0.194 0.000 0.833 138 D CB -0.415 40.469 40.800 0.140 0.000 0.961 138 D HN 0.252 nan 8.370 nan 0.000 0.470 139 W N 1.676 123.024 121.300 0.079 0.000 2.355 139 W HA -0.078 4.579 4.660 -0.005 0.000 0.309 139 W C 1.949 178.507 176.519 0.065 0.000 1.206 139 W CA 1.160 58.541 57.345 0.061 0.000 1.284 139 W CB -0.394 29.087 29.460 0.035 0.000 1.145 139 W HN -0.127 nan 8.180 nan 0.000 0.502 140 E N -0.249 119.939 120.200 -0.020 0.000 2.085 140 E HA -0.255 4.091 4.350 -0.006 0.000 0.194 140 E C 2.102 178.651 176.600 -0.086 0.000 0.994 140 E CA 1.686 57.959 56.400 -0.211 0.000 0.801 140 E CB -1.277 28.378 29.700 -0.076 0.000 0.743 140 E HN 0.384 nan 8.360 nan 0.000 0.453 141 F N 1.180 121.089 119.950 -0.068 0.000 2.102 141 F HA -0.190 4.333 4.527 -0.006 0.000 0.298 141 F C 2.333 178.107 175.800 -0.043 0.000 1.105 141 F CA 0.970 58.944 58.000 -0.044 0.000 1.239 141 F CB -0.348 38.648 39.000 -0.006 0.000 0.991 141 F HN -0.205 nan 8.300 nan 0.000 0.474 142 V N 0.598 120.539 119.914 0.045 0.000 2.392 142 V HA -0.324 3.792 4.120 -0.006 0.000 0.249 142 V C 2.389 178.404 176.094 -0.132 0.000 1.059 142 V CA 2.124 64.411 62.300 -0.022 0.000 1.051 142 V CB -0.645 31.262 31.823 0.140 0.000 0.658 142 V HN 0.297 nan 8.190 nan 0.000 0.455 143 K N -0.193 120.090 120.400 -0.195 0.000 2.155 143 K HA -0.066 4.251 4.320 -0.006 0.000 0.203 143 K C 1.678 178.139 176.600 -0.231 0.000 1.052 143 K CA 0.730 56.874 56.287 -0.238 0.000 0.948 143 K CB -0.097 32.147 32.500 -0.426 0.000 0.728 143 K HN 0.362 nan 8.250 nan 0.000 0.448 144 K N 1.461 121.695 120.400 -0.277 0.000 2.630 144 K HA 0.022 4.338 4.320 -0.006 0.000 0.204 144 K C 0.768 177.203 176.600 -0.275 0.000 1.024 144 K CA -0.280 55.851 56.287 -0.259 0.000 1.157 144 K CB 0.000 32.348 32.500 -0.253 0.000 0.899 144 K HN 0.175 nan 8.250 nan 0.000 0.501 145 G N 0.000 108.650 108.800 -0.251 0.000 5.446 145 G HA2 0.000 3.956 3.960 -0.006 0.000 0.244 145 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 145 G CA 0.000 44.976 45.100 -0.206 0.000 0.502 145 G HN 0.000 nan 8.290 nan 0.000 0.925