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 2rcq_1_A DATA FIRST_RESID -3 DATA SEQUENCE MRGSTRDQNG TWEMESNENF EGYMKALDID FATRKIAVRL TQTKVIDQDG DATA SEQUENCE DNFKTKTTST FRNYDVDFTV GVEFDEYTKS LDNRHVKALV TWEGDVLVCV DATA SEQUENCE QKGEKENRGW KQWIEGDKLY LELTCGDQVC RQVFKKKLVP R 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 -3 M HA 0.000 nan 4.480 nan 0.000 0.227 -3 M C 0.000 175.967 176.300 -0.555 0.000 1.140 -3 M CA 0.000 54.923 55.300 -0.628 0.000 0.988 -3 M CB 0.000 31.712 32.600 -1.481 0.000 1.302 -2 R N 0.855 121.090 120.500 -0.443 0.000 2.533 -2 R HA 0.735 5.007 4.340 -0.113 0.000 0.288 -2 R C -0.662 175.629 176.300 -0.015 0.000 1.039 -2 R CA 0.040 56.017 56.100 -0.204 0.000 0.909 -2 R CB 2.120 32.364 30.300 -0.094 0.000 1.195 -2 R HN 1.135 nan 8.270 nan 0.000 0.438 -1 G N 0.805 109.653 108.800 0.080 0.000 2.395 -1 G HA2 0.176 4.069 3.960 -0.113 0.000 0.283 -1 G HA3 0.176 4.069 3.960 -0.113 0.000 0.283 -1 G C 0.758 175.741 174.900 0.137 0.000 1.178 -1 G CA -0.348 44.901 45.100 0.248 0.000 0.837 -1 G HN 0.709 nan 8.290 nan 0.000 0.518 0 S N -0.006 115.783 115.700 0.148 0.000 2.501 0 S HA 0.213 4.615 4.470 -0.113 0.000 0.220 0 S C 0.974 175.614 174.600 0.066 0.000 0.997 0 S CA 0.716 58.972 58.200 0.093 0.000 0.919 0 S CB 0.213 63.474 63.200 0.102 0.000 0.778 0 S HN 0.835 nan 8.310 nan 0.000 0.523 1 T N -0.093 114.509 114.554 0.079 0.000 2.840 1 T HA 0.423 4.706 4.350 -0.113 0.000 0.317 1 T C -0.270 174.444 174.700 0.023 0.000 1.401 1 T CA -0.782 61.340 62.100 0.036 0.000 1.028 1 T CB 1.481 70.389 68.868 0.067 0.000 1.317 1 T HN 0.067 nan 8.240 nan 0.000 0.495 2 R N 0.692 121.126 120.500 -0.110 0.000 2.275 2 R HA 0.097 4.369 4.340 -0.113 0.000 0.199 2 R C -0.089 176.296 176.300 0.142 0.000 0.989 2 R CA 0.044 56.011 56.100 -0.222 0.000 1.016 2 R CB 0.078 29.931 30.300 -0.745 0.000 0.918 2 R HN 0.485 nan 8.270 nan 0.000 0.473 3 D N 1.517 121.984 120.400 0.112 0.000 2.359 3 D HA -0.013 4.559 4.640 -0.113 0.000 0.250 3 D C 0.270 176.709 176.300 0.231 0.000 1.264 3 D CA 0.386 54.476 54.000 0.150 0.000 0.911 3 D CB 0.797 41.654 40.800 0.094 0.000 1.056 3 D HN 0.103 nan 8.370 nan 0.000 0.499 4 Q N 2.121 122.088 119.800 0.278 0.000 2.282 4 Q HA 0.100 4.372 4.340 -0.113 0.000 0.206 4 Q C -0.120 176.100 176.000 0.368 0.000 0.878 4 Q CA -0.374 55.612 55.803 0.306 0.000 0.944 4 Q CB 0.112 29.051 28.738 0.336 0.000 1.100 4 Q HN 0.447 nan 8.270 nan 0.000 0.509 5 N N 1.148 119.986 118.700 0.229 0.000 2.293 5 N HA 0.190 4.863 4.740 -0.113 0.000 0.253 5 N C 0.166 175.809 175.510 0.221 0.000 1.248 5 N CA 1.284 54.429 53.050 0.158 0.000 0.845 5 N CB 0.461 38.975 38.487 0.045 0.000 1.073 5 N HN 0.319 nan 8.380 nan 0.000 0.464 6 G N 0.122 108.990 108.800 0.113 0.000 2.346 6 G HA2 0.058 3.950 3.960 -0.113 0.000 0.294 6 G HA3 0.058 3.950 3.960 -0.113 0.000 0.294 6 G C -1.392 173.353 174.900 -0.258 0.000 1.294 6 G CA -0.937 44.056 45.100 -0.177 0.000 0.962 6 G HN 0.458 nan 8.290 nan 0.000 0.508 7 T N 0.505 114.740 114.554 -0.531 0.000 2.807 7 T HA 0.644 4.926 4.350 -0.113 0.000 0.279 7 T C -1.293 173.072 174.700 -0.559 0.000 0.993 7 T CA 0.064 61.955 62.100 -0.347 0.000 0.970 7 T CB 1.044 69.797 68.868 -0.191 0.000 0.950 7 T HN 0.510 nan 8.240 nan 0.000 0.441 8 W N 1.531 122.817 121.300 -0.024 0.000 2.839 8 W HA 0.534 5.116 4.660 -0.131 0.000 0.334 8 W C -0.034 176.593 176.519 0.180 0.000 1.064 8 W CA -0.815 56.546 57.345 0.027 0.000 1.236 8 W CB 1.275 30.674 29.460 -0.103 0.000 1.405 8 W HN 0.555 nan 8.180 nan 0.000 0.478 9 E N 3.951 124.379 120.200 0.379 0.000 2.158 9 E HA 0.374 4.656 4.350 -0.113 0.000 0.271 9 E C -0.460 176.194 176.600 0.089 0.000 0.911 9 E CA -0.930 55.618 56.400 0.247 0.000 0.767 9 E CB 1.300 31.050 29.700 0.084 0.000 1.120 9 E HN 0.635 nan 8.360 nan 0.000 0.405 10 M N 4.643 124.114 119.600 -0.215 0.000 2.284 10 M HA -0.026 4.387 4.480 -0.113 0.000 0.351 10 M C 0.564 176.623 176.300 -0.401 0.000 1.443 10 M CA 0.891 55.711 55.300 -0.801 0.000 1.031 10 M CB 0.415 32.522 32.600 -0.822 0.000 1.893 10 M HN 0.680 nan 8.290 nan 0.000 0.456 11 E N 2.262 122.225 120.200 -0.395 0.000 2.465 11 E HA 0.187 4.469 4.350 -0.113 0.000 0.209 11 E C -0.440 176.025 176.600 -0.225 0.000 0.951 11 E CA 0.086 56.346 56.400 -0.233 0.000 0.997 11 E CB 0.427 30.032 29.700 -0.160 0.000 1.025 11 E HN 0.656 nan 8.360 nan 0.000 0.500 12 S N 0.072 115.590 115.700 -0.302 0.000 2.547 12 S HA 0.536 4.938 4.470 -0.113 0.000 0.270 12 S C -1.405 173.028 174.600 -0.280 0.000 1.150 12 S CA -1.068 56.996 58.200 -0.226 0.000 0.850 12 S CB 1.685 64.795 63.200 -0.150 0.000 1.118 12 S HN 0.085 nan 8.310 nan 0.000 0.461 13 N N 0.853 119.436 118.700 -0.196 0.000 2.503 13 N HA 0.386 5.059 4.740 -0.113 0.000 0.287 13 N C -2.075 173.390 175.510 -0.074 0.000 1.096 13 N CA -0.136 52.799 53.050 -0.192 0.000 0.936 13 N CB 1.792 40.128 38.487 -0.253 0.000 1.570 13 N HN 0.689 nan 8.380 nan 0.000 0.504 14 E N 1.891 122.070 120.200 -0.036 0.000 2.234 14 E HA 0.289 4.571 4.350 -0.113 0.000 0.266 14 E C -0.296 176.342 176.600 0.062 0.000 0.877 14 E CA -0.456 55.955 56.400 0.017 0.000 0.758 14 E CB 1.423 31.130 29.700 0.012 0.000 1.170 14 E HN 0.679 nan 8.360 nan 0.000 0.415 15 N N 1.450 120.202 118.700 0.087 0.000 2.747 15 N HA -0.249 4.424 4.740 -0.113 0.000 0.249 15 N C 0.190 175.820 175.510 0.201 0.000 1.107 15 N CA 0.308 53.427 53.050 0.115 0.000 0.707 15 N CB -1.335 37.209 38.487 0.095 0.000 1.054 15 N HN 0.485 nan 8.380 nan 0.000 0.555 16 F N 0.994 120.955 119.950 0.018 0.000 2.216 16 F HA -0.021 4.438 4.527 -0.112 0.000 0.300 16 F C 2.125 177.980 175.800 0.092 0.000 1.085 16 F CA 2.056 60.085 58.000 0.048 0.000 1.326 16 F CB -0.386 38.612 39.000 -0.003 0.000 1.027 16 F HN 0.422 nan 8.300 nan 0.000 0.497 17 E N -0.286 119.935 120.200 0.035 0.000 2.051 17 E HA -0.113 4.169 4.350 -0.113 0.000 0.192 17 E C 2.523 179.096 176.600 -0.044 0.000 0.991 17 E CA 1.680 58.030 56.400 -0.083 0.000 0.799 17 E CB -0.918 28.753 29.700 -0.048 0.000 0.748 17 E HN 0.390 nan 8.360 nan 0.000 0.449 18 G N -0.575 108.247 108.800 0.036 0.000 2.418 18 G HA2 -0.319 3.573 3.960 -0.113 0.000 0.217 18 G HA3 -0.319 3.573 3.960 -0.113 0.000 0.217 18 G C 1.479 176.421 174.900 0.071 0.000 1.158 18 G CA 0.950 46.080 45.100 0.049 0.000 0.771 18 G HN 0.425 nan 8.290 nan 0.000 0.545 19 Y N 1.044 121.342 120.300 -0.003 0.000 2.128 19 Y HA -0.117 4.366 4.550 -0.113 0.000 0.284 19 Y C 2.887 178.752 175.900 -0.059 0.000 1.154 19 Y CA 1.999 60.105 58.100 0.009 0.000 1.149 19 Y CB -0.212 38.305 38.460 0.096 0.000 0.976 19 Y HN 0.148 nan 8.280 nan 0.000 0.505 20 M N -0.025 119.464 119.600 -0.186 0.000 2.117 20 M HA -0.236 4.176 4.480 -0.113 0.000 0.262 20 M C 2.341 178.508 176.300 -0.222 0.000 1.065 20 M CA 2.049 57.159 55.300 -0.317 0.000 1.114 20 M CB -0.367 31.999 32.600 -0.390 0.000 1.361 20 M HN 0.178 nan 8.290 nan 0.000 0.408 21 K N 0.547 120.860 120.400 -0.145 0.000 2.097 21 K HA -0.117 4.135 4.320 -0.113 0.000 0.206 21 K C 1.883 178.429 176.600 -0.091 0.000 1.049 21 K CA 1.432 57.666 56.287 -0.089 0.000 0.933 21 K CB -0.089 32.384 32.500 -0.044 0.000 0.717 21 K HN 0.285 nan 8.250 nan 0.000 0.442 22 A N 0.672 123.426 122.820 -0.110 0.000 2.019 22 A HA -0.084 4.168 4.320 -0.113 0.000 0.219 22 A C 1.807 179.306 177.584 -0.142 0.000 1.164 22 A CA 1.085 53.061 52.037 -0.102 0.000 0.644 22 A CB -0.373 18.578 19.000 -0.082 0.000 0.805 22 A HN 0.325 nan 8.150 nan 0.000 0.449 23 L N -0.824 120.267 121.223 -0.221 0.000 2.591 23 L HA 0.032 4.304 4.340 -0.113 0.000 0.228 23 L C -0.152 176.646 176.870 -0.119 0.000 1.133 23 L CA 0.176 54.894 54.840 -0.203 0.000 0.880 23 L CB -0.279 41.594 42.059 -0.309 0.000 1.033 23 L HN 0.345 nan 8.230 nan 0.000 0.450 24 D N -0.001 120.344 120.400 -0.092 0.000 3.041 24 D HA -0.186 4.386 4.640 -0.113 0.000 0.220 24 D C 0.248 176.524 176.300 -0.040 0.000 1.157 24 D CA 0.719 54.690 54.000 -0.050 0.000 0.876 24 D CB -1.423 39.358 40.800 -0.031 0.000 1.107 24 D HN 0.292 nan 8.370 nan 0.000 0.422 25 I N 2.363 122.893 120.570 -0.066 0.000 2.618 25 I HA -0.054 4.048 4.170 -0.113 0.000 0.284 25 I C 1.482 177.591 176.117 -0.014 0.000 1.146 25 I CA 0.119 61.393 61.300 -0.043 0.000 1.425 25 I CB 0.458 38.414 38.000 -0.074 0.000 1.383 25 I HN 0.007 nan 8.210 nan 0.000 0.562 26 D N 5.666 126.080 120.400 0.023 0.000 2.368 26 D HA -0.119 4.453 4.640 -0.113 0.000 0.240 26 D C 0.988 177.336 176.300 0.081 0.000 1.169 26 D CA -0.304 53.735 54.000 0.064 0.000 0.906 26 D CB 0.995 41.841 40.800 0.076 0.000 1.187 26 D HN 0.535 nan 8.370 nan 0.000 0.435 27 F N 1.536 121.473 119.950 -0.021 0.000 2.091 27 F HA -0.196 4.264 4.527 -0.112 0.000 0.299 27 F C 2.483 178.264 175.800 -0.032 0.000 1.103 27 F CA 2.362 60.345 58.000 -0.028 0.000 1.228 27 F CB -0.278 38.709 39.000 -0.023 0.000 0.984 27 F HN 0.519 nan 8.300 nan 0.000 0.477 28 A N -0.664 122.280 122.820 0.206 0.000 1.902 28 A HA -0.166 4.087 4.320 -0.113 0.000 0.217 28 A C 2.160 179.699 177.584 -0.074 0.000 1.181 28 A CA 2.215 54.302 52.037 0.083 0.000 0.623 28 A CB -1.408 17.661 19.000 0.115 0.000 0.818 28 A HN 0.460 nan 8.150 nan 0.000 0.443 29 T N -0.282 114.260 114.554 -0.021 0.000 2.746 29 T HA -0.126 4.156 4.350 -0.113 0.000 0.267 29 T C 2.054 176.707 174.700 -0.078 0.000 1.039 29 T CA 1.453 63.557 62.100 0.007 0.000 1.142 29 T CB -0.241 68.712 68.868 0.141 0.000 0.866 29 T HN 0.509 nan 8.240 nan 0.000 0.444 30 R N 0.964 121.376 120.500 -0.147 0.000 2.091 30 R HA -0.041 4.231 4.340 -0.113 0.000 0.238 30 R C 2.509 178.650 176.300 -0.265 0.000 1.136 30 R CA 0.963 56.927 56.100 -0.227 0.000 0.959 30 R CB -0.142 29.991 30.300 -0.279 0.000 0.856 30 R HN 0.246 nan 8.270 nan 0.000 0.437 31 K N 0.766 120.946 120.400 -0.367 0.000 2.097 31 K HA -0.080 4.173 4.320 -0.113 0.000 0.206 31 K C 2.114 178.578 176.600 -0.225 0.000 1.049 31 K CA 1.132 57.221 56.287 -0.330 0.000 0.933 31 K CB -0.253 32.019 32.500 -0.380 0.000 0.717 31 K HN 0.250 nan 8.250 nan 0.000 0.442 32 I N 0.791 121.195 120.570 -0.277 0.000 2.202 32 I HA -0.228 3.874 4.170 -0.113 0.000 0.242 32 I C 2.349 178.317 176.117 -0.247 0.000 1.091 32 I CA 1.269 62.349 61.300 -0.367 0.000 1.368 32 I CB -0.255 37.289 38.000 -0.760 0.000 1.058 32 I HN 0.035 nan 8.210 nan 0.000 0.410 33 A N -0.262 122.485 122.820 -0.122 0.000 2.021 33 A HA -0.070 4.182 4.320 -0.113 0.000 0.216 33 A C 2.404 180.135 177.584 0.245 0.000 1.163 33 A CA 0.865 53.022 52.037 0.200 0.000 0.676 33 A CB -0.752 18.508 19.000 0.434 0.000 0.818 33 A HN 0.254 nan 8.150 nan 0.000 0.453 34 V N 0.269 120.246 119.914 0.106 0.000 2.324 34 V HA -0.199 3.853 4.120 -0.113 0.000 0.250 34 V C 1.801 178.021 176.094 0.211 0.000 1.060 34 V CA 2.330 64.741 62.300 0.185 0.000 1.042 34 V CB -0.448 31.387 31.823 0.020 0.000 0.650 34 V HN 0.629 nan 8.190 nan 0.000 0.450 35 R N -0.792 119.765 120.500 0.096 0.000 2.613 35 R HA 0.377 4.649 4.340 -0.113 0.000 0.361 35 R C -0.395 175.927 176.300 0.036 0.000 1.072 35 R CA -0.262 55.867 56.100 0.049 0.000 1.089 35 R CB 0.321 30.629 30.300 0.014 0.000 1.343 35 R HN 0.382 nan 8.270 nan 0.000 0.571 36 L N 1.657 122.926 121.223 0.077 0.000 2.290 36 L HA 0.206 4.479 4.340 -0.113 0.000 0.284 36 L C 0.360 177.255 176.870 0.041 0.000 1.078 36 L CA -0.167 54.716 54.840 0.072 0.000 0.815 36 L CB 1.402 43.542 42.059 0.134 0.000 1.162 36 L HN 0.032 nan 8.230 nan 0.000 0.435 37 T N 3.295 117.853 114.554 0.007 0.000 2.902 37 T HA 0.083 4.365 4.350 -0.113 0.000 0.301 37 T C 0.034 174.738 174.700 0.007 0.000 1.012 37 T CA -0.107 61.972 62.100 -0.035 0.000 1.151 37 T CB 0.334 69.181 68.868 -0.035 0.000 0.946 37 T HN 0.499 nan 8.240 nan 0.000 0.542 38 Q N 1.487 121.271 119.800 -0.026 0.000 2.235 38 Q HA 0.495 4.767 4.340 -0.113 0.000 0.256 38 Q C -0.354 175.754 176.000 0.180 0.000 0.951 38 Q CA -0.713 55.144 55.803 0.090 0.000 0.890 38 Q CB 1.626 30.425 28.738 0.101 0.000 1.279 38 Q HN 0.516 nan 8.270 nan 0.000 0.444 39 T N 1.904 116.577 114.554 0.199 0.000 2.829 39 T HA 0.390 4.672 4.350 -0.113 0.000 0.280 39 T C -0.882 173.925 174.700 0.179 0.000 0.999 39 T CA -0.684 61.544 62.100 0.213 0.000 0.983 39 T CB 1.113 70.050 68.868 0.115 0.000 0.968 39 T HN 0.308 nan 8.240 nan 0.000 0.446 40 K N 2.750 123.237 120.400 0.145 0.000 2.376 40 K HA 0.638 4.890 4.320 -0.113 0.000 0.257 40 K C -1.424 175.227 176.600 0.085 0.000 0.939 40 K CA -0.631 55.653 56.287 -0.005 0.000 0.809 40 K CB 1.169 33.445 32.500 -0.372 0.000 1.121 40 K HN 0.347 nan 8.250 nan 0.000 0.425 41 V N 6.361 126.307 119.914 0.054 0.000 2.384 41 V HA 0.436 4.489 4.120 -0.113 0.000 0.287 41 V C -0.247 175.886 176.094 0.064 0.000 1.020 41 V CA -0.727 61.609 62.300 0.060 0.000 0.850 41 V CB 1.279 33.113 31.823 0.017 0.000 0.987 41 V HN 0.692 nan 8.190 nan 0.000 0.436 42 I N 3.922 124.562 120.570 0.115 0.000 2.389 42 I HA 0.431 4.533 4.170 -0.113 0.000 0.288 42 I C -0.883 175.250 176.117 0.027 0.000 0.999 42 I CA -0.323 61.038 61.300 0.101 0.000 1.129 42 I CB 1.936 40.052 38.000 0.193 0.000 1.288 42 I HN 0.511 nan 8.210 nan 0.000 0.444 43 D N 6.707 127.080 120.400 -0.045 0.000 2.453 43 D HA 0.201 4.773 4.640 -0.113 0.000 0.238 43 D C -0.859 175.302 176.300 -0.232 0.000 1.088 43 D CA -0.201 53.737 54.000 -0.103 0.000 0.854 43 D CB 1.155 41.907 40.800 -0.080 0.000 1.076 43 D HN 0.472 nan 8.370 nan 0.000 0.533 44 Q N 3.323 122.939 119.800 -0.306 0.000 2.327 44 Q HA 0.381 4.654 4.340 -0.113 0.000 0.270 44 Q C -1.695 174.113 176.000 -0.319 0.000 1.022 44 Q CA -0.811 54.646 55.803 -0.577 0.000 0.773 44 Q CB 1.353 29.593 28.738 -0.829 0.000 1.251 44 Q HN 0.311 nan 8.270 nan 0.000 0.457 45 D N 3.549 123.791 120.400 -0.264 0.000 2.420 45 D HA 0.453 5.025 4.640 -0.113 0.000 0.255 45 D C 0.651 176.907 176.300 -0.073 0.000 1.185 45 D CA 0.889 54.812 54.000 -0.128 0.000 0.904 45 D CB 0.739 41.485 40.800 -0.091 0.000 1.102 45 D HN 0.845 nan 8.370 nan 0.000 0.534 46 G N 3.967 112.748 108.800 -0.032 0.000 2.634 46 G HA2 -0.384 3.509 3.960 -0.113 0.000 0.318 46 G HA3 -0.384 3.509 3.960 -0.113 0.000 0.318 46 G C 0.822 175.800 174.900 0.130 0.000 1.207 46 G CA 0.527 45.657 45.100 0.049 0.000 0.987 46 G HN 0.550 nan 8.290 nan 0.000 0.547 47 D N 2.117 122.621 120.400 0.172 0.000 2.349 47 D HA 0.077 4.649 4.640 -0.113 0.000 0.215 47 D C 0.810 177.281 176.300 0.286 0.000 1.016 47 D CA 0.366 54.542 54.000 0.294 0.000 0.870 47 D CB -0.211 40.732 40.800 0.239 0.000 0.917 47 D HN 0.480 nan 8.370 nan 0.000 0.524 48 N N 0.215 118.980 118.700 0.107 0.000 2.414 48 N HA 0.251 4.924 4.740 -0.113 0.000 0.256 48 N C -0.907 174.537 175.510 -0.110 0.000 1.029 48 N CA -0.286 52.781 53.050 0.028 0.000 0.948 48 N CB 0.743 39.216 38.487 -0.024 0.000 1.102 48 N HN -0.175 nan 8.380 nan 0.000 0.496 49 F N 1.538 121.259 119.950 -0.382 0.000 2.469 49 F HA 0.453 4.981 4.527 0.001 0.000 0.332 49 F C -0.007 175.484 175.800 -0.515 0.000 1.103 49 F CA -0.827 56.848 58.000 -0.541 0.000 0.979 49 F CB 1.614 39.925 39.000 -1.147 0.000 1.137 49 F HN 0.141 nan 8.300 nan 0.000 0.463 50 K N 1.338 121.640 120.400 -0.163 0.000 2.413 50 K HA 0.579 4.831 4.320 -0.113 0.000 0.257 50 K C -0.616 175.952 176.600 -0.054 0.000 0.946 50 K CA -0.753 55.464 56.287 -0.117 0.000 0.823 50 K CB 1.827 34.277 32.500 -0.083 0.000 1.109 50 K HN 0.597 nan 8.250 nan 0.000 0.427 51 T N -0.354 114.187 114.554 -0.022 0.000 2.863 51 T HA 0.611 4.893 4.350 -0.113 0.000 0.285 51 T C -0.736 173.977 174.700 0.022 0.000 1.009 51 T CA -1.034 61.078 62.100 0.019 0.000 0.989 51 T CB 1.058 69.954 68.868 0.047 0.000 1.004 51 T HN 0.388 nan 8.240 nan 0.000 0.455 52 K N 2.073 122.483 120.400 0.017 0.000 2.507 52 K HA 0.571 4.823 4.320 -0.113 0.000 0.252 52 K C -1.067 175.553 176.600 0.034 0.000 0.943 52 K CA -0.747 55.555 56.287 0.026 0.000 0.808 52 K CB 2.328 34.837 32.500 0.015 0.000 1.142 52 K HN 0.675 nan 8.250 nan 0.000 0.426 53 T N 1.988 116.585 114.554 0.070 0.000 2.791 53 T HA 0.357 4.640 4.350 -0.113 0.000 0.288 53 T C -0.424 174.381 174.700 0.176 0.000 0.999 53 T CA -0.716 61.455 62.100 0.119 0.000 0.952 53 T CB 1.146 70.088 68.868 0.124 0.000 0.938 53 T HN 0.678 nan 8.240 nan 0.000 0.444 54 T N 0.009 114.649 114.554 0.143 0.000 2.887 54 T HA 0.860 5.143 4.350 -0.113 0.000 0.288 54 T C -0.141 174.637 174.700 0.129 0.000 1.021 54 T CA -0.823 61.334 62.100 0.094 0.000 1.000 54 T CB 1.822 70.719 68.868 0.048 0.000 1.034 54 T HN 0.599 nan 8.240 nan 0.000 0.467 55 S N 0.020 115.783 115.700 0.105 0.000 2.720 55 S HA 0.548 4.950 4.470 -0.113 0.000 0.287 55 S C 0.995 175.653 174.600 0.097 0.000 1.168 55 S CA -0.123 58.155 58.200 0.129 0.000 0.832 55 S CB 0.931 64.264 63.200 0.222 0.000 1.166 55 S HN 1.109 nan 8.310 nan 0.000 0.493 56 T N -1.439 113.186 114.554 0.119 0.000 3.160 56 T HA 0.141 4.424 4.350 -0.113 0.000 0.257 56 T C 0.936 175.743 174.700 0.179 0.000 1.147 56 T CA 0.435 62.600 62.100 0.109 0.000 1.064 56 T CB -0.599 68.320 68.868 0.084 0.000 0.949 56 T HN 0.530 nan 8.240 nan 0.000 0.526 57 F N 1.793 121.755 119.950 0.020 0.000 2.394 57 F HA 0.531 4.991 4.527 -0.111 0.000 0.269 57 F C 0.774 176.549 175.800 -0.042 0.000 1.012 57 F CA -0.572 57.432 58.000 0.007 0.000 1.138 57 F CB 0.294 39.319 39.000 0.042 0.000 1.140 57 F HN -0.087 nan 8.300 nan 0.000 0.623 58 R N 0.285 120.530 120.500 -0.425 0.000 2.888 58 R HA 0.377 4.649 4.340 -0.113 0.000 0.266 58 R C -1.303 174.649 176.300 -0.581 0.000 1.020 58 R CA -0.894 54.774 56.100 -0.719 0.000 0.963 58 R CB 1.944 31.554 30.300 -1.151 0.000 1.197 58 R HN 0.260 nan 8.270 nan 0.000 0.481 59 N N 0.140 118.501 118.700 -0.565 0.000 2.404 59 N HA 0.373 5.045 4.740 -0.113 0.000 0.297 59 N C -1.519 173.630 175.510 -0.603 0.000 1.163 59 N CA -0.547 52.246 53.050 -0.427 0.000 0.864 59 N CB 1.393 39.774 38.487 -0.177 0.000 1.247 59 N HN 0.393 nan 8.380 nan 0.000 0.510 60 Y N -0.077 120.213 120.300 -0.017 0.000 2.662 60 Y HA 0.312 4.793 4.550 -0.116 0.000 0.358 60 Y C -1.074 174.828 175.900 0.003 0.000 1.041 60 Y CA -1.020 57.078 58.100 -0.003 0.000 1.184 60 Y CB 0.311 38.783 38.460 0.020 0.000 1.114 60 Y HN 0.329 nan 8.280 nan 0.000 0.650 61 D N 1.765 122.222 120.400 0.096 0.000 2.177 61 D HA 0.523 5.095 4.640 -0.113 0.000 0.247 61 D C -0.880 175.492 176.300 0.120 0.000 1.063 61 D CA -0.333 53.717 54.000 0.083 0.000 0.867 61 D CB 2.833 43.657 40.800 0.040 0.000 1.168 61 D HN 0.274 nan 8.370 nan 0.000 0.445 62 V N 1.914 121.913 119.914 0.142 0.000 2.851 62 V HA 0.323 4.375 4.120 -0.113 0.000 0.307 62 V C -1.824 174.372 176.094 0.170 0.000 1.129 62 V CA -0.679 61.754 62.300 0.222 0.000 0.932 62 V CB 2.371 34.416 31.823 0.370 0.000 1.024 62 V HN 0.391 nan 8.190 nan 0.000 0.426 63 D N 6.029 126.474 120.400 0.076 0.000 2.350 63 D HA 0.777 5.349 4.640 -0.113 0.000 0.245 63 D C -0.812 175.362 176.300 -0.210 0.000 1.036 63 D CA 0.290 54.221 54.000 -0.114 0.000 0.848 63 D CB 1.961 42.698 40.800 -0.106 0.000 1.307 63 D HN 0.543 nan 8.370 nan 0.000 0.469 64 F N -2.190 117.625 119.950 -0.225 0.000 2.741 64 F HA 0.575 5.058 4.527 -0.074 0.000 0.311 64 F C -1.017 174.725 175.800 -0.097 0.000 1.149 64 F CA -0.990 56.765 58.000 -0.407 0.000 0.930 64 F CB 1.194 39.930 39.000 -0.440 0.000 1.312 64 F HN -0.033 nan 8.300 nan 0.000 0.450 65 T N 1.976 116.627 114.554 0.162 0.000 2.779 65 T HA 0.518 4.800 4.350 -0.113 0.000 0.280 65 T C -0.513 174.359 174.700 0.287 0.000 0.987 65 T CA -0.618 61.606 62.100 0.207 0.000 0.966 65 T CB 1.619 70.555 68.868 0.114 0.000 0.933 65 T HN 0.649 nan 8.240 nan 0.000 0.442 66 V N 3.191 123.293 119.914 0.314 0.000 2.644 66 V HA 0.281 4.333 4.120 -0.113 0.000 0.305 66 V C 1.573 177.747 176.094 0.134 0.000 1.053 66 V CA 1.502 63.908 62.300 0.177 0.000 1.186 66 V CB 0.133 32.070 31.823 0.189 0.000 0.895 66 V HN 1.279 nan 8.190 nan 0.000 0.490 67 G N 3.609 112.450 108.800 0.069 0.000 2.143 67 G HA2 -0.184 3.708 3.960 -0.113 0.000 0.248 67 G HA3 -0.184 3.708 3.960 -0.113 0.000 0.248 67 G C -0.150 174.800 174.900 0.082 0.000 0.991 67 G CA 0.024 45.163 45.100 0.066 0.000 0.689 67 G HN 0.960 nan 8.290 nan 0.000 0.522 68 V N 0.481 120.466 119.914 0.117 0.000 2.409 68 V HA 0.444 4.496 4.120 -0.113 0.000 0.290 68 V C 0.200 176.422 176.094 0.213 0.000 1.017 68 V CA -1.167 61.216 62.300 0.139 0.000 0.841 68 V CB 1.584 33.488 31.823 0.136 0.000 1.003 68 V HN 0.346 nan 8.190 nan 0.000 0.426 69 E N 4.575 124.862 120.200 0.144 0.000 2.442 69 E HA 0.386 4.669 4.350 -0.113 0.000 0.262 69 E C -0.529 176.227 176.600 0.260 0.000 1.004 69 E CA 0.492 56.968 56.400 0.126 0.000 0.928 69 E CB 0.319 30.039 29.700 0.034 0.000 0.937 69 E HN 0.571 nan 8.360 nan 0.000 0.446 70 F N -0.782 119.185 119.950 0.029 0.000 2.626 70 F HA 0.417 4.885 4.527 -0.098 0.000 0.311 70 F C -0.749 175.095 175.800 0.073 0.000 1.088 70 F CA -1.652 56.385 58.000 0.061 0.000 0.949 70 F CB 1.116 40.173 39.000 0.094 0.000 1.322 70 F HN 0.118 nan 8.300 nan 0.000 0.461 71 D N 2.085 122.600 120.400 0.192 0.000 2.374 71 D HA 0.076 4.649 4.640 -0.113 0.000 0.240 71 D C -0.721 175.720 176.300 0.235 0.000 1.229 71 D CA 0.295 54.385 54.000 0.149 0.000 0.895 71 D CB 0.488 41.407 40.800 0.199 0.000 1.046 71 D HN 0.765 nan 8.370 nan 0.000 0.498 72 E N 4.120 124.332 120.200 0.020 0.000 2.089 72 E HA 0.037 4.319 4.350 -0.113 0.000 0.284 72 E C -1.175 175.511 176.600 0.143 0.000 1.023 72 E CA -0.742 55.736 56.400 0.129 0.000 0.819 72 E CB 0.464 30.130 29.700 -0.058 0.000 1.076 72 E HN 0.377 nan 8.360 nan 0.000 0.396 73 Y N 4.253 124.562 120.300 0.014 0.000 2.404 73 Y HA 0.140 4.621 4.550 -0.114 0.000 0.344 73 Y C 0.128 175.978 175.900 -0.083 0.000 0.970 73 Y CA -1.033 56.942 58.100 -0.208 0.000 1.180 73 Y CB 0.919 39.246 38.460 -0.222 0.000 1.138 73 Y HN 0.408 nan 8.280 nan 0.000 0.510 74 T N 2.902 117.159 114.554 -0.495 0.000 3.843 74 T HA 0.120 4.402 4.350 -0.113 0.000 0.227 74 T C 0.974 175.384 174.700 -0.483 0.000 1.043 74 T CA -0.312 61.593 62.100 -0.325 0.000 1.012 74 T CB -0.644 68.139 68.868 -0.141 0.000 1.279 74 T HN 0.794 nan 8.240 nan 0.000 0.730 75 K N 1.065 121.055 120.400 -0.684 0.000 2.211 75 K HA -0.169 4.083 4.320 -0.113 0.000 0.204 75 K C 2.083 178.540 176.600 -0.238 0.000 1.047 75 K CA 1.793 57.763 56.287 -0.529 0.000 0.935 75 K CB -0.485 31.817 32.500 -0.331 0.000 0.728 75 K HN 0.531 nan 8.250 nan 0.000 0.452 76 S N -0.578 115.028 115.700 -0.156 0.000 2.603 76 S HA 0.154 4.556 4.470 -0.113 0.000 0.220 76 S C 1.225 175.826 174.600 0.001 0.000 0.967 76 S CA -0.104 58.022 58.200 -0.122 0.000 0.920 76 S CB -0.230 62.887 63.200 -0.138 0.000 0.773 76 S HN 0.315 nan 8.310 nan 0.000 0.529 77 L N 0.626 121.851 121.223 0.003 0.000 3.660 77 L HA 0.328 4.601 4.340 -0.113 0.000 0.198 77 L C 1.056 177.909 176.870 -0.029 0.000 1.268 77 L CA 0.275 55.146 54.840 0.050 0.000 1.618 77 L CB 0.013 42.125 42.059 0.087 0.000 1.863 77 L HN 0.185 nan 8.230 nan 0.000 0.860 78 D N -1.581 118.781 120.400 -0.064 0.000 2.369 78 D HA -0.012 4.561 4.640 -0.113 0.000 0.211 78 D C -0.230 176.021 176.300 -0.081 0.000 1.077 78 D CA -0.033 53.928 54.000 -0.065 0.000 0.842 78 D CB -0.130 40.630 40.800 -0.066 0.000 0.947 78 D HN 0.307 nan 8.370 nan 0.000 0.509 79 N N 0.974 119.566 118.700 -0.179 0.000 2.740 79 N HA -0.176 4.496 4.740 -0.113 0.000 0.248 79 N C -0.490 175.002 175.510 -0.030 0.000 1.062 79 N CA 0.620 53.533 53.050 -0.229 0.000 0.704 79 N CB -0.905 37.553 38.487 -0.047 0.000 0.968 79 N HN 0.521 nan 8.380 nan 0.000 0.547 80 R N -0.287 120.161 120.500 -0.087 0.000 2.875 80 R HA 0.466 4.738 4.340 -0.113 0.000 0.251 80 R C -0.149 176.143 176.300 -0.015 0.000 1.123 80 R CA -0.666 55.453 56.100 0.031 0.000 1.064 80 R CB 1.355 31.669 30.300 0.022 0.000 1.205 80 R HN 0.166 nan 8.270 nan 0.000 0.503 81 H N 0.813 119.981 119.070 0.164 0.000 2.459 81 H HA 0.346 4.834 4.556 -0.114 0.000 0.332 81 H C -0.555 174.796 175.328 0.039 0.000 1.094 81 H CA -0.515 55.613 56.048 0.133 0.000 1.224 81 H CB 1.823 31.644 29.762 0.098 0.000 1.449 81 H HN 0.301 nan 8.280 nan 0.000 0.484 82 V N 0.570 120.537 119.914 0.088 0.000 2.823 82 V HA 0.393 4.446 4.120 -0.113 0.000 0.312 82 V C -0.042 176.001 176.094 -0.086 0.000 1.072 82 V CA -1.249 61.044 62.300 -0.011 0.000 0.937 82 V CB 2.428 34.217 31.823 -0.057 0.000 1.013 82 V HN 0.629 nan 8.190 nan 0.000 0.430 83 K N 2.802 123.137 120.400 -0.109 0.000 2.250 83 K HA 0.685 4.937 4.320 -0.113 0.000 0.285 83 K C 0.016 176.447 176.600 -0.282 0.000 1.097 83 K CA 0.012 56.198 56.287 -0.169 0.000 0.913 83 K CB 0.493 32.933 32.500 -0.101 0.000 1.179 83 K HN 1.142 nan 8.250 nan 0.000 0.462 84 A N 4.540 127.042 122.820 -0.530 0.000 2.301 84 A HA 0.529 4.781 4.320 -0.113 0.000 0.312 84 A C -1.297 176.001 177.584 -0.476 0.000 1.182 84 A CA -0.779 50.867 52.037 -0.652 0.000 0.826 84 A CB 0.730 19.062 19.000 -1.112 0.000 1.134 84 A HN 0.678 nan 8.150 nan 0.000 0.501 85 L N 3.277 124.301 121.223 -0.332 0.000 2.439 85 L HA 0.627 4.900 4.340 -0.113 0.000 0.270 85 L C -1.212 175.461 176.870 -0.329 0.000 0.972 85 L CA -0.243 54.474 54.840 -0.206 0.000 0.836 85 L CB 2.097 44.063 42.059 -0.154 0.000 1.255 85 L HN 0.409 nan 8.230 nan 0.000 0.404 86 V N 3.681 123.405 119.914 -0.318 0.000 2.398 86 V HA 0.804 4.856 4.120 -0.113 0.000 0.286 86 V C 0.172 176.052 176.094 -0.356 0.000 1.026 86 V CA -0.058 61.921 62.300 -0.534 0.000 0.868 86 V CB 1.560 32.869 31.823 -0.856 0.000 0.982 86 V HN 0.914 nan 8.190 nan 0.000 0.443 87 T N 0.256 114.589 114.554 -0.369 0.000 2.901 87 T HA 0.634 4.916 4.350 -0.113 0.000 0.293 87 T C -1.124 173.427 174.700 -0.248 0.000 1.084 87 T CA -0.785 61.182 62.100 -0.221 0.000 1.008 87 T CB 1.485 70.290 68.868 -0.105 0.000 1.170 87 T HN 0.435 nan 8.240 nan 0.000 0.509 88 W N 0.915 122.214 121.300 -0.000 0.000 2.351 88 W HA 0.502 5.076 4.660 -0.142 0.000 0.311 88 W C 0.344 176.859 176.519 -0.008 0.000 1.168 88 W CA -0.517 56.839 57.345 0.018 0.000 1.200 88 W CB 0.927 30.421 29.460 0.057 0.000 1.221 88 W HN 0.627 nan 8.180 nan 0.000 0.519 89 E N 3.011 123.367 120.200 0.260 0.000 2.149 89 E HA 0.391 4.673 4.350 -0.113 0.000 0.255 89 E C 0.759 177.440 176.600 0.136 0.000 0.888 89 E CA -0.131 56.349 56.400 0.133 0.000 0.742 89 E CB 1.109 30.831 29.700 0.037 0.000 1.164 89 E HN 0.709 nan 8.360 nan 0.000 0.422 90 G N 4.283 113.143 108.800 0.100 0.000 2.596 90 G HA2 -0.348 3.544 3.960 -0.113 0.000 0.304 90 G HA3 -0.348 3.544 3.960 -0.113 0.000 0.304 90 G C 0.207 175.143 174.900 0.060 0.000 1.189 90 G CA 0.411 45.538 45.100 0.046 0.000 0.986 90 G HN 0.595 nan 8.290 nan 0.000 0.548 91 D N 0.580 121.018 120.400 0.064 0.000 2.525 91 D HA 0.446 5.018 4.640 -0.113 0.000 0.229 91 D C 0.169 176.710 176.300 0.402 0.000 1.202 91 D CA 0.106 54.155 54.000 0.082 0.000 0.828 91 D CB 0.802 41.605 40.800 0.005 0.000 1.008 91 D HN 0.367 nan 8.370 nan 0.000 0.493 92 V N 1.509 121.676 119.914 0.421 0.000 2.398 92 V HA 0.261 4.313 4.120 -0.113 0.000 0.286 92 V C -0.089 176.239 176.094 0.389 0.000 1.026 92 V CA -0.983 61.546 62.300 0.382 0.000 0.868 92 V CB 2.054 33.908 31.823 0.053 0.000 0.982 92 V HN -0.002 nan 8.190 nan 0.000 0.443 93 L N 6.980 128.340 121.223 0.229 0.000 2.278 93 L HA 0.481 4.753 4.340 -0.113 0.000 0.287 93 L C -0.275 176.501 176.870 -0.156 0.000 1.072 93 L CA 0.514 55.188 54.840 -0.277 0.000 0.819 93 L CB 1.136 42.953 42.059 -0.403 0.000 1.176 93 L HN 0.471 nan 8.230 nan 0.000 0.435 94 V N 5.123 124.842 119.914 -0.325 0.000 2.384 94 V HA 0.345 4.397 4.120 -0.113 0.000 0.287 94 V C -0.297 175.393 176.094 -0.673 0.000 1.020 94 V CA -0.645 61.436 62.300 -0.365 0.000 0.850 94 V CB 1.435 33.128 31.823 -0.217 0.000 0.987 94 V HN 0.897 nan 8.190 nan 0.000 0.436 95 C N 6.520 125.203 119.300 -1.028 0.000 2.322 95 C HA 0.808 5.200 4.460 -0.113 0.000 0.324 95 C C -0.215 174.333 174.990 -0.737 0.000 1.284 95 C CA -0.215 58.079 59.018 -1.206 0.000 1.606 95 C CB 0.590 26.901 27.740 -2.381 0.000 2.251 95 C HN 0.706 nan 8.230 nan 0.000 0.502 96 V N 7.075 126.688 119.914 -0.502 0.000 2.417 96 V HA 0.431 4.483 4.120 -0.113 0.000 0.291 96 V C -0.268 175.647 176.094 -0.298 0.000 1.024 96 V CA -0.229 61.877 62.300 -0.323 0.000 0.861 96 V CB 1.559 33.247 31.823 -0.225 0.000 0.985 96 V HN 0.872 nan 8.190 nan 0.000 0.436 97 Q N 4.212 123.879 119.800 -0.221 0.000 2.462 97 Q HA 0.369 4.641 4.340 -0.113 0.000 0.247 97 Q C -0.643 175.287 176.000 -0.116 0.000 1.044 97 Q CA -0.681 55.015 55.803 -0.178 0.000 0.803 97 Q CB 1.392 30.061 28.738 -0.114 0.000 1.190 97 Q HN 0.459 nan 8.270 nan 0.000 0.507 98 K N 1.491 121.819 120.400 -0.120 0.000 2.249 98 K HA 0.658 4.910 4.320 -0.113 0.000 0.280 98 K C 0.277 176.845 176.600 -0.053 0.000 1.033 98 K CA 0.049 56.288 56.287 -0.079 0.000 0.946 98 K CB 1.456 33.910 32.500 -0.078 0.000 1.005 98 K HN 0.800 nan 8.250 nan 0.000 0.469 99 G N 0.881 109.661 108.800 -0.033 0.000 2.399 99 G HA2 -0.091 3.801 3.960 -0.113 0.000 0.256 99 G HA3 -0.091 3.801 3.960 -0.113 0.000 0.256 99 G C 0.343 175.238 174.900 -0.009 0.000 1.236 99 G CA -0.379 44.714 45.100 -0.012 0.000 0.914 99 G HN 0.419 nan 8.290 nan 0.000 0.482 100 E N 0.275 120.475 120.200 0.001 0.000 2.058 100 E HA -0.087 4.195 4.350 -0.113 0.000 0.194 100 E C 0.344 176.939 176.600 -0.008 0.000 0.997 100 E CA 0.909 57.309 56.400 -0.001 0.000 0.801 100 E CB -0.137 29.567 29.700 0.006 0.000 0.746 100 E HN 0.254 nan 8.360 nan 0.000 0.450 101 K N 2.323 122.715 120.400 -0.012 0.000 2.326 101 K HA 0.080 4.333 4.320 -0.113 0.000 0.275 101 K C 0.234 176.826 176.600 -0.014 0.000 1.018 101 K CA 0.003 56.281 56.287 -0.016 0.000 0.962 101 K CB 0.582 33.066 32.500 -0.026 0.000 0.953 101 K HN 0.099 nan 8.250 nan 0.000 0.475 102 E N 1.741 121.935 120.200 -0.010 0.000 2.349 102 E HA 0.066 4.348 4.350 -0.113 0.000 0.265 102 E C 0.138 176.737 176.600 -0.002 0.000 1.064 102 E CA -0.331 56.064 56.400 -0.009 0.000 0.886 102 E CB 0.337 30.033 29.700 -0.006 0.000 1.036 102 E HN 0.422 nan 8.360 nan 0.000 0.413 103 N N 0.944 119.640 118.700 -0.007 0.000 2.725 103 N HA -0.234 4.438 4.740 -0.113 0.000 0.249 103 N C -0.261 175.261 175.510 0.020 0.000 1.103 103 N CA 0.808 53.858 53.050 0.001 0.000 0.707 103 N CB -1.104 37.391 38.487 0.013 0.000 1.043 103 N HN 0.452 nan 8.380 nan 0.000 0.553 104 R N 0.463 120.967 120.500 0.007 0.000 2.265 104 R HA 0.614 4.887 4.340 -0.113 0.000 0.319 104 R C 0.639 176.938 176.300 -0.001 0.000 1.006 104 R CA 0.341 56.464 56.100 0.038 0.000 0.880 104 R CB 0.696 31.008 30.300 0.020 0.000 1.077 104 R HN 0.290 nan 8.270 nan 0.000 0.454 105 G N 3.505 112.337 108.800 0.054 0.000 2.336 105 G HA2 0.233 4.126 3.960 -0.113 0.000 0.286 105 G HA3 0.233 4.126 3.960 -0.113 0.000 0.286 105 G C -2.095 172.851 174.900 0.077 0.000 1.269 105 G CA -0.419 44.632 45.100 -0.081 0.000 0.873 105 G HN 0.662 nan 8.290 nan 0.000 0.494 106 W N -0.845 120.427 121.300 -0.046 0.000 3.066 106 W HA 0.774 5.360 4.660 -0.123 0.000 0.330 106 W C -1.703 174.792 176.519 -0.040 0.000 1.253 106 W CA -1.175 56.143 57.345 -0.046 0.000 1.187 106 W CB 1.104 30.519 29.460 -0.075 0.000 1.434 106 W HN 0.627 nan 8.180 nan 0.000 0.572 107 K N 1.646 122.326 120.400 0.466 0.000 2.482 107 K HA 0.391 4.643 4.320 -0.113 0.000 0.251 107 K C -1.257 175.715 176.600 0.619 0.000 0.936 107 K CA -0.715 55.828 56.287 0.426 0.000 0.791 107 K CB 3.198 35.844 32.500 0.244 0.000 1.213 107 K HN 0.473 nan 8.250 nan 0.000 0.428 108 Q N 3.218 123.371 119.800 0.588 0.000 2.323 108 Q HA 0.545 4.818 4.340 -0.113 0.000 0.271 108 Q C -2.015 174.284 176.000 0.498 0.000 1.048 108 Q CA -0.795 55.233 55.803 0.375 0.000 0.792 108 Q CB 1.521 30.325 28.738 0.111 0.000 1.280 108 Q HN 0.678 nan 8.270 nan 0.000 0.441 109 W N 3.628 124.990 121.300 0.104 0.000 3.137 109 W HA 0.656 5.246 4.660 -0.117 0.000 0.324 109 W C -1.956 174.633 176.519 0.116 0.000 1.253 109 W CA -1.008 56.420 57.345 0.139 0.000 1.183 109 W CB 0.686 30.220 29.460 0.124 0.000 1.424 109 W HN 0.274 nan 8.180 nan 0.000 0.566 110 I N 2.526 123.219 120.570 0.205 0.000 2.353 110 I HA 0.294 4.397 4.170 -0.113 0.000 0.293 110 I C -0.322 175.933 176.117 0.230 0.000 0.992 110 I CA -1.200 60.157 61.300 0.094 0.000 1.268 110 I CB 1.220 39.282 38.000 0.105 0.000 1.387 110 I HN 0.622 nan 8.210 nan 0.000 0.478 111 E N 4.058 124.402 120.200 0.241 0.000 2.186 111 E HA 0.488 4.770 4.350 -0.113 0.000 0.255 111 E C 0.724 177.458 176.600 0.223 0.000 0.881 111 E CA -0.325 56.210 56.400 0.225 0.000 0.752 111 E CB 1.643 31.428 29.700 0.142 0.000 1.176 111 E HN 0.864 nan 8.360 nan 0.000 0.421 112 G N 4.659 113.561 108.800 0.171 0.000 2.686 112 G HA2 -0.417 3.475 3.960 -0.113 0.000 0.329 112 G HA3 -0.417 3.475 3.960 -0.113 0.000 0.329 112 G C 0.613 175.627 174.900 0.191 0.000 1.187 112 G CA 0.813 46.006 45.100 0.155 0.000 0.965 112 G HN 0.718 nan 8.290 nan 0.000 0.549 113 D N 1.343 121.862 120.400 0.198 0.000 2.402 113 D HA 0.282 4.854 4.640 -0.113 0.000 0.216 113 D C 0.619 177.119 176.300 0.332 0.000 1.128 113 D CA 0.343 54.487 54.000 0.239 0.000 0.833 113 D CB 0.175 41.064 40.800 0.149 0.000 0.971 113 D HN 0.610 nan 8.370 nan 0.000 0.503 114 K N 0.185 120.737 120.400 0.254 0.000 2.385 114 K HA 0.540 4.793 4.320 -0.113 0.000 0.248 114 K C -1.164 175.312 176.600 -0.205 0.000 0.955 114 K CA -1.043 55.298 56.287 0.090 0.000 0.816 114 K CB 3.016 35.463 32.500 -0.089 0.000 1.250 114 K HN -0.021 nan 8.250 nan 0.000 0.434 115 L N 2.288 123.178 121.223 -0.555 0.000 2.322 115 L HA 0.483 4.755 4.340 -0.113 0.000 0.281 115 L C -1.630 174.794 176.870 -0.743 0.000 1.014 115 L CA -0.578 53.785 54.840 -0.794 0.000 0.815 115 L CB 0.621 41.832 42.059 -1.412 0.000 1.247 115 L HN 0.508 nan 8.230 nan 0.000 0.421 116 Y N 5.056 124.875 120.300 -0.802 0.000 2.429 116 Y HA 0.660 5.141 4.550 -0.115 0.000 0.342 116 Y C -0.646 174.736 175.900 -0.862 0.000 1.004 116 Y CA -0.732 56.783 58.100 -0.974 0.000 1.075 116 Y CB 2.040 39.371 38.460 -1.882 0.000 1.214 116 Y HN 0.455 nan 8.280 nan 0.000 0.455 117 L N 3.240 124.262 121.223 -0.335 0.000 2.439 117 L HA 0.486 4.758 4.340 -0.113 0.000 0.270 117 L C -1.046 175.831 176.870 0.012 0.000 0.972 117 L CA -0.649 54.110 54.840 -0.135 0.000 0.836 117 L CB 1.910 43.860 42.059 -0.181 0.000 1.255 117 L HN 0.736 nan 8.230 nan 0.000 0.404 118 E N 5.215 125.538 120.200 0.206 0.000 2.145 118 E HA 0.564 4.847 4.350 -0.113 0.000 0.270 118 E C -1.720 174.955 176.600 0.124 0.000 0.906 118 E CA -0.619 55.893 56.400 0.188 0.000 0.761 118 E CB 1.131 31.021 29.700 0.317 0.000 1.116 118 E HN 0.704 nan 8.360 nan 0.000 0.408 119 L N 3.803 125.001 121.223 -0.041 0.000 2.317 119 L HA 0.489 4.761 4.340 -0.113 0.000 0.281 119 L C -0.006 176.836 176.870 -0.047 0.000 1.024 119 L CA -0.519 54.225 54.840 -0.159 0.000 0.810 119 L CB 1.976 43.574 42.059 -0.767 0.000 1.240 119 L HN 0.621 nan 8.230 nan 0.000 0.427 120 T N -0.951 113.705 114.554 0.170 0.000 2.893 120 T HA 0.688 4.970 4.350 -0.113 0.000 0.291 120 T C -0.927 173.982 174.700 0.348 0.000 1.028 120 T CA -0.804 61.441 62.100 0.242 0.000 0.995 120 T CB 1.775 70.722 68.868 0.131 0.000 1.051 120 T HN 0.671 nan 8.240 nan 0.000 0.470 121 C N 2.314 121.775 119.300 0.267 0.000 2.871 121 C HA 0.755 5.147 4.460 -0.113 0.000 0.378 121 C C 1.310 176.341 174.990 0.069 0.000 1.052 121 C CA 1.088 60.180 59.018 0.124 0.000 1.250 121 C CB 0.278 28.019 27.740 0.001 0.000 1.689 121 C HN 1.836 nan 8.230 nan 0.000 0.506 122 G N 5.940 114.761 108.800 0.036 0.000 2.629 122 G HA2 -0.280 3.612 3.960 -0.113 0.000 0.313 122 G HA3 -0.280 3.612 3.960 -0.113 0.000 0.313 122 G C 0.342 175.263 174.900 0.035 0.000 1.217 122 G CA 1.207 46.321 45.100 0.023 0.000 0.994 122 G HN 1.423 nan 8.290 nan 0.000 0.549 123 D N 0.839 121.260 120.400 0.034 0.000 2.388 123 D HA 0.259 4.831 4.640 -0.113 0.000 0.221 123 D C 0.512 176.845 176.300 0.055 0.000 1.133 123 D CA 0.294 54.317 54.000 0.038 0.000 0.831 123 D CB 0.211 41.027 40.800 0.026 0.000 0.962 123 D HN 0.407 nan 8.370 nan 0.000 0.502 124 Q N 0.358 120.205 119.800 0.079 0.000 2.282 124 Q HA 0.534 4.806 4.340 -0.113 0.000 0.260 124 Q C -0.677 175.411 176.000 0.147 0.000 0.964 124 Q CA -0.859 55.011 55.803 0.111 0.000 0.880 124 Q CB 2.946 31.760 28.738 0.126 0.000 1.286 124 Q HN -0.014 nan 8.270 nan 0.000 0.445 125 V N 1.417 121.406 119.914 0.126 0.000 2.531 125 V HA 0.339 4.391 4.120 -0.113 0.000 0.301 125 V C -0.506 175.648 176.094 0.100 0.000 1.034 125 V CA -0.944 61.423 62.300 0.112 0.000 0.865 125 V CB 2.030 33.904 31.823 0.086 0.000 0.995 125 V HN 0.926 nan 8.190 nan 0.000 0.424 126 C N 6.582 125.916 119.300 0.058 0.000 2.329 126 C HA 0.799 5.191 4.460 -0.113 0.000 0.329 126 C C 0.047 175.033 174.990 -0.008 0.000 1.275 126 C CA -0.594 58.440 59.018 0.027 0.000 1.726 126 C CB 0.613 28.348 27.740 -0.009 0.000 2.291 126 C HN 1.037 nan 8.230 nan 0.000 0.514 127 R N 4.392 124.897 120.500 0.009 0.000 2.387 127 R HA 0.545 4.817 4.340 -0.113 0.000 0.314 127 R C -0.801 175.462 176.300 -0.061 0.000 0.958 127 R CA -0.177 55.933 56.100 0.017 0.000 0.846 127 R CB 0.872 31.217 30.300 0.075 0.000 1.147 127 R HN 0.890 nan 8.270 nan 0.000 0.447 128 Q N 2.599 122.341 119.800 -0.097 0.000 2.365 128 Q HA 0.511 4.783 4.340 -0.113 0.000 0.269 128 Q C -1.295 174.568 176.000 -0.228 0.000 1.061 128 Q CA -1.170 54.508 55.803 -0.208 0.000 0.816 128 Q CB 3.159 31.781 28.738 -0.193 0.000 1.325 128 Q HN 0.325 nan 8.270 nan 0.000 0.446 129 V N 2.203 121.886 119.914 -0.384 0.000 2.656 129 V HA 0.553 4.605 4.120 -0.113 0.000 0.307 129 V C -1.205 174.591 176.094 -0.497 0.000 1.051 129 V CA -0.724 61.292 62.300 -0.474 0.000 0.893 129 V CB 1.286 32.829 31.823 -0.467 0.000 0.999 129 V HN 0.585 nan 8.190 nan 0.000 0.426 130 F N 3.048 122.745 119.950 -0.422 0.000 2.507 130 F HA 0.593 5.059 4.527 -0.103 0.000 0.325 130 F C 0.386 176.144 175.800 -0.069 0.000 1.116 130 F CA -0.940 56.946 58.000 -0.189 0.000 0.930 130 F CB 1.911 40.841 39.000 -0.115 0.000 1.146 130 F HN 0.492 nan 8.300 nan 0.000 0.447 131 K N 1.973 122.468 120.400 0.158 0.000 2.098 131 K HA 0.367 4.619 4.320 -0.113 0.000 0.257 131 K C -0.393 176.376 176.600 0.282 0.000 0.999 131 K CA -1.008 55.383 56.287 0.173 0.000 0.924 131 K CB 1.409 33.942 32.500 0.054 0.000 1.028 131 K HN 0.559 nan 8.250 nan 0.000 0.466 132 K N 1.607 122.113 120.400 0.176 0.000 2.368 132 K HA 0.002 4.255 4.320 -0.113 0.000 0.282 132 K C 0.073 176.565 176.600 -0.179 0.000 1.035 132 K CA -0.239 55.954 56.287 -0.156 0.000 0.973 132 K CB 0.684 33.066 32.500 -0.195 0.000 0.957 132 K HN 0.559 nan 8.250 nan 0.000 0.474 133 K N 3.251 123.475 120.400 -0.293 0.000 2.225 133 K HA 0.227 4.479 4.320 -0.113 0.000 0.204 133 K C 0.259 176.708 176.600 -0.251 0.000 1.047 133 K CA 0.698 56.862 56.287 -0.206 0.000 0.970 133 K CB 0.252 32.663 32.500 -0.148 0.000 0.939 133 K HN 0.550 nan 8.250 nan 0.000 0.472 134 L N 0.871 121.868 121.223 -0.377 0.000 2.472 134 L HA 0.381 4.654 4.340 -0.113 0.000 0.260 134 L C -0.975 175.643 176.870 -0.421 0.000 0.963 134 L CA -1.103 53.551 54.840 -0.310 0.000 0.829 134 L CB 2.537 44.467 42.059 -0.216 0.000 1.348 134 L HN -0.199 nan 8.230 nan 0.000 0.408 135 V N -0.567 119.174 119.914 -0.288 0.000 3.007 135 V HA 0.592 4.644 4.120 -0.113 0.000 0.311 135 V C -2.269 173.758 176.094 -0.110 0.000 1.120 135 V CA -1.188 60.984 62.300 -0.214 0.000 0.980 135 V CB 1.481 33.202 31.823 -0.169 0.000 1.033 135 V HN 0.627 nan 8.190 nan 0.000 0.429 136 P HA 0.093 nan 4.420 nan 0.000 0.219 136 P C 0.150 177.432 177.300 -0.030 0.000 1.150 136 P CA 1.009 64.081 63.100 -0.046 0.000 0.814 136 P CB 0.091 31.772 31.700 -0.033 0.000 0.787 137 R N 0.000 120.491 120.500 -0.014 0.000 2.786 137 R HA 0.000 4.272 4.340 -0.113 0.000 0.208 137 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 137 R CB 0.000 30.302 30.300 0.003 0.000 0.687 137 R HN 0.000 nan 8.270 nan 0.000 0.535