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 3gr3_1_B DATA FIRST_RESID 4 DATA SEQUENCE APIDIFQSIL SRKSIRAFTD QPVTQETIRE ILKLAARAPS GTNLQPWQVI DATA SEQUENCE VLTGKILQKV GQELSQLVLS GIKGEREYHY YPRQWREPYL SRRRKVGLDL DATA SEQUENCE YKSLGIQKGD QEKXLHQKAK NFLFYGAPVG LLFTIDHDXE XGSWLDLGXF DATA SEQUENCE XQTIXLAARG FGLDTCAQAA FADYHKQIRS LLSVPSDRHI ICGXALGYRD DATA SEQUENCE XNAPENNFET EREPIDNFVH FIKSYP 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.544 177.584 -0.067 0.000 1.274 4 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 4 A CB 0.000 18.979 19.000 -0.034 0.000 0.831 5 P HA 0.522 nan 4.420 nan 0.000 0.270 5 P C 0.582 177.822 177.300 -0.101 0.000 1.223 5 P CA -0.454 62.570 63.100 -0.127 0.000 0.785 5 P CB 0.330 31.924 31.700 -0.178 0.000 0.923 6 I N -1.278 119.234 120.570 -0.097 0.000 2.993 6 I HA 0.115 4.285 4.170 0.000 0.000 0.286 6 I C 0.166 176.229 176.117 -0.090 0.000 1.215 6 I CA -0.782 60.475 61.300 -0.073 0.000 1.393 6 I CB 0.120 38.088 38.000 -0.053 0.000 1.371 6 I HN 0.352 nan 8.210 nan 0.000 0.602 7 D N 3.616 123.968 120.400 -0.080 0.000 2.358 7 D HA 0.085 4.725 4.640 0.000 0.000 0.244 7 D C 0.858 177.064 176.300 -0.157 0.000 1.163 7 D CA -0.570 53.350 54.000 -0.133 0.000 0.945 7 D CB 1.051 41.771 40.800 -0.134 0.000 1.152 7 D HN 0.647 nan 8.370 nan 0.000 0.451 8 I N 0.087 120.488 120.570 -0.282 0.000 2.208 8 I HA -0.199 3.971 4.170 0.000 0.000 0.245 8 I C 1.395 177.440 176.117 -0.120 0.000 1.097 8 I CA 1.468 62.613 61.300 -0.257 0.000 1.363 8 I CB -0.450 37.334 38.000 -0.361 0.000 1.051 8 I HN 0.460 nan 8.210 nan 0.000 0.413 9 F N 0.513 120.455 119.950 -0.013 0.000 2.146 9 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 9 F C 2.668 178.462 175.800 -0.011 0.000 1.096 9 F CA 1.577 59.572 58.000 -0.007 0.000 1.275 9 F CB -1.558 37.441 39.000 -0.003 0.000 1.008 9 F HN 0.239 nan 8.300 nan 0.000 0.480 10 Q N 0.256 120.144 119.800 0.147 0.000 2.124 10 Q HA -0.172 4.168 4.340 0.000 0.000 0.202 10 Q C 2.227 178.250 176.000 0.037 0.000 0.977 10 Q CA 2.092 57.939 55.803 0.072 0.000 0.850 10 Q CB -0.090 28.670 28.738 0.037 0.000 0.901 10 Q HN 0.327 nan 8.270 nan 0.000 0.429 11 S N 0.601 116.309 115.700 0.014 0.000 2.356 11 S HA -0.146 4.325 4.470 0.000 0.000 0.223 11 S C 1.862 176.470 174.600 0.014 0.000 1.032 11 S CA 1.352 59.550 58.200 -0.004 0.000 1.005 11 S CB -0.271 62.910 63.200 -0.032 0.000 0.867 11 S HN 0.386 nan 8.310 nan 0.000 0.449 12 I N 1.207 121.801 120.570 0.041 0.000 2.179 12 I HA -0.183 3.988 4.170 0.000 0.000 0.242 12 I C 1.997 178.135 176.117 0.035 0.000 1.088 12 I CA 1.231 62.558 61.300 0.046 0.000 1.357 12 I CB -0.300 37.754 38.000 0.091 0.000 1.051 12 I HN 0.224 nan 8.210 nan 0.000 0.409 13 L N -0.086 121.165 121.223 0.046 0.000 2.209 13 L HA -0.078 4.262 4.340 0.000 0.000 0.207 13 L C 2.625 179.498 176.870 0.005 0.000 1.094 13 L CA 1.132 55.988 54.840 0.026 0.000 0.790 13 L CB -0.448 41.632 42.059 0.035 0.000 0.932 13 L HN 0.313 nan 8.230 nan 0.000 0.447 14 S N -0.674 115.029 115.700 0.006 0.000 2.496 14 S HA -0.083 4.387 4.470 0.000 0.000 0.224 14 S C 1.260 175.847 174.600 -0.021 0.000 0.996 14 S CA -0.181 58.014 58.200 -0.009 0.000 0.927 14 S CB -0.191 63.007 63.200 -0.003 0.000 0.774 14 S HN 0.268 nan 8.310 nan 0.000 0.524 15 R N 2.825 123.315 120.500 -0.016 0.000 2.538 15 R HA 0.136 4.476 4.340 0.000 0.000 0.282 15 R C -0.203 176.073 176.300 -0.040 0.000 1.009 15 R CA 0.524 56.612 56.100 -0.021 0.000 1.063 15 R CB 0.272 30.564 30.300 -0.012 0.000 0.945 15 R HN 0.652 nan 8.270 nan 0.000 0.414 16 K N 1.136 121.503 120.400 -0.055 0.000 2.533 16 K HA 0.262 4.582 4.320 0.000 0.000 0.272 16 K C -1.272 175.279 176.600 -0.080 0.000 0.985 16 K CA -0.903 55.331 56.287 -0.090 0.000 0.876 16 K CB 1.375 33.785 32.500 -0.149 0.000 1.452 16 K HN 0.293 nan 8.250 nan 0.000 0.439 17 S N 1.622 117.265 115.700 -0.094 0.000 2.430 17 S HA 0.232 4.702 4.470 0.000 0.000 0.282 17 S C -0.002 174.511 174.600 -0.145 0.000 1.186 17 S CA -0.573 57.588 58.200 -0.064 0.000 1.060 17 S CB -0.251 62.931 63.200 -0.030 0.000 0.966 17 S HN 0.315 nan 8.310 nan 0.000 0.501 18 I N 4.080 124.571 120.570 -0.132 0.000 2.359 18 I HA 0.340 4.510 4.170 0.000 0.000 0.294 18 I C 1.009 176.908 176.117 -0.364 0.000 0.987 18 I CA -0.184 60.930 61.300 -0.309 0.000 1.225 18 I CB 1.384 39.138 38.000 -0.410 0.000 1.366 18 I HN 0.642 nan 8.210 nan 0.000 0.466 19 R N 4.067 124.284 120.500 -0.472 0.000 2.629 19 R HA 0.583 4.923 4.340 0.000 0.000 0.386 19 R C -0.353 175.772 176.300 -0.291 0.000 1.071 19 R CA -0.166 55.547 56.100 -0.645 0.000 1.104 19 R CB 1.062 30.752 30.300 -1.016 0.000 1.370 19 R HN 0.634 nan 8.270 nan 0.000 0.574 20 A N 0.699 123.311 122.820 -0.346 0.000 2.513 20 A HA 0.652 4.972 4.320 0.000 0.000 0.296 20 A C -1.482 175.880 177.584 -0.371 0.000 1.052 20 A CA -0.589 51.370 52.037 -0.128 0.000 0.714 20 A CB 0.896 19.856 19.000 -0.067 0.000 1.279 20 A HN 0.120 nan 8.150 nan 0.000 0.397 21 F N 0.658 120.666 119.950 0.098 0.000 2.593 21 F HA 0.691 5.219 4.527 0.000 0.000 0.320 21 F C 1.186 177.049 175.800 0.105 0.000 1.060 21 F CA -0.036 58.028 58.000 0.106 0.000 0.940 21 F CB 2.377 41.449 39.000 0.121 0.000 1.268 21 F HN 0.694 nan 8.300 nan 0.000 0.475 22 T N -2.842 111.892 114.554 0.300 0.000 2.754 22 T HA 0.150 4.500 4.350 0.000 0.000 0.286 22 T C 0.373 175.195 174.700 0.203 0.000 0.997 22 T CA -0.600 61.621 62.100 0.201 0.000 0.982 22 T CB 0.662 69.617 68.868 0.144 0.000 1.027 22 T HN 0.476 nan 8.240 nan 0.000 0.529 23 D N -0.175 120.302 120.400 0.129 0.000 2.349 23 D HA 0.041 4.681 4.640 0.000 0.000 0.224 23 D C 0.738 177.091 176.300 0.088 0.000 1.029 23 D CA 0.382 54.443 54.000 0.102 0.000 0.879 23 D CB -0.138 40.705 40.800 0.071 0.000 0.906 23 D HN 0.645 nan 8.370 nan 0.000 0.528 24 Q N 1.826 121.685 119.800 0.099 0.000 2.286 24 Q HA 0.121 4.461 4.340 0.000 0.000 0.267 24 Q C -2.325 173.777 176.000 0.169 0.000 1.028 24 Q CA -1.537 54.302 55.803 0.061 0.000 0.901 24 Q CB 1.063 29.723 28.738 -0.131 0.000 1.183 24 Q HN -0.033 nan 8.270 nan 0.000 0.392 25 P HA 0.073 nan 4.420 nan 0.000 0.274 25 P C -1.087 176.319 177.300 0.177 0.000 1.237 25 P CA -0.329 62.834 63.100 0.104 0.000 0.793 25 P CB 0.801 32.527 31.700 0.043 0.000 0.977 26 V N 1.288 121.253 119.914 0.085 0.000 2.394 26 V HA 0.255 4.375 4.120 0.000 0.000 0.282 26 V C 0.969 177.054 176.094 -0.015 0.000 1.031 26 V CA -0.484 61.839 62.300 0.038 0.000 0.881 26 V CB 0.845 32.611 31.823 -0.095 0.000 0.982 26 V HN 0.745 nan 8.190 nan 0.000 0.451 27 T N 2.078 116.627 114.554 -0.009 0.000 2.932 27 T HA 0.054 4.404 4.350 0.000 0.000 0.312 27 T C 0.991 175.645 174.700 -0.077 0.000 1.071 27 T CA -0.280 61.799 62.100 -0.035 0.000 1.128 27 T CB 0.880 69.733 68.868 -0.025 0.000 0.984 27 T HN 0.614 nan 8.240 nan 0.000 0.549 28 Q N 1.487 121.247 119.800 -0.066 0.000 2.135 28 Q HA -0.154 4.186 4.340 0.000 0.000 0.204 28 Q C 2.142 178.088 176.000 -0.091 0.000 0.981 28 Q CA 1.883 57.639 55.803 -0.078 0.000 0.856 28 Q CB -0.262 28.441 28.738 -0.058 0.000 0.902 28 Q HN 0.850 nan 8.270 nan 0.000 0.425 29 E N -0.258 119.895 120.200 -0.079 0.000 2.085 29 E HA -0.124 4.226 4.350 0.000 0.000 0.194 29 E C 2.048 178.552 176.600 -0.159 0.000 0.994 29 E CA 1.673 58.022 56.400 -0.085 0.000 0.801 29 E CB -0.238 29.432 29.700 -0.050 0.000 0.743 29 E HN 0.251 nan 8.360 nan 0.000 0.453 30 T N 0.531 114.954 114.554 -0.219 0.000 2.821 30 T HA -0.050 4.300 4.350 0.000 0.000 0.267 30 T C 1.876 176.313 174.700 -0.438 0.000 1.046 30 T CA 0.841 62.671 62.100 -0.450 0.000 1.139 30 T CB -0.196 68.414 68.868 -0.431 0.000 0.871 30 T HN 0.092 nan 8.240 nan 0.000 0.454 31 I N 0.727 121.136 120.570 -0.267 0.000 2.226 31 I HA -0.182 3.988 4.170 0.000 0.000 0.245 31 I C 2.773 178.787 176.117 -0.171 0.000 1.100 31 I CA 1.348 62.520 61.300 -0.213 0.000 1.374 31 I CB -0.337 37.567 38.000 -0.161 0.000 1.057 31 I HN 0.124 nan 8.210 nan 0.000 0.413 32 R N 0.358 120.776 120.500 -0.137 0.000 2.081 32 R HA -0.211 4.130 4.340 0.000 0.000 0.235 32 R C 2.293 178.544 176.300 -0.082 0.000 1.131 32 R CA 1.514 57.564 56.100 -0.083 0.000 0.960 32 R CB -0.309 29.956 30.300 -0.058 0.000 0.856 32 R HN 0.216 nan 8.270 nan 0.000 0.436 33 E N 1.191 121.314 120.200 -0.129 0.000 2.110 33 E HA -0.129 4.221 4.350 0.000 0.000 0.193 33 E C 1.730 178.303 176.600 -0.045 0.000 0.988 33 E CA 1.192 57.549 56.400 -0.071 0.000 0.804 33 E CB -0.160 29.513 29.700 -0.044 0.000 0.745 33 E HN 0.275 nan 8.360 nan 0.000 0.458 34 I N 0.015 120.492 120.570 -0.155 0.000 2.163 34 I HA -0.292 3.878 4.170 0.000 0.000 0.243 34 I C 2.244 178.303 176.117 -0.097 0.000 1.085 34 I CA 1.030 62.276 61.300 -0.089 0.000 1.347 34 I CB -0.237 37.668 38.000 -0.158 0.000 1.044 34 I HN 0.156 nan 8.210 nan 0.000 0.408 35 L N 0.202 121.372 121.223 -0.089 0.000 2.141 35 L HA -0.189 4.151 4.340 0.000 0.000 0.209 35 L C 2.484 179.358 176.870 0.007 0.000 1.094 35 L CA 1.287 56.099 54.840 -0.046 0.000 0.763 35 L CB -0.520 41.554 42.059 0.026 0.000 0.908 35 L HN 0.172 nan 8.230 nan 0.000 0.437 36 K N 0.158 120.567 120.400 0.015 0.000 2.097 36 K HA -0.141 4.179 4.320 0.000 0.000 0.206 36 K C 2.094 178.712 176.600 0.031 0.000 1.049 36 K CA 1.133 57.446 56.287 0.044 0.000 0.933 36 K CB -0.143 32.380 32.500 0.039 0.000 0.717 36 K HN 0.228 nan 8.250 nan 0.000 0.442 37 L N 0.337 121.561 121.223 0.001 0.000 2.027 37 L HA -0.144 4.196 4.340 0.000 0.000 0.206 37 L C 2.542 179.361 176.870 -0.085 0.000 1.074 37 L CA 1.107 55.936 54.840 -0.018 0.000 0.745 37 L CB -0.493 41.564 42.059 -0.002 0.000 0.898 37 L HN 0.176 nan 8.230 nan 0.000 0.433 38 A N -0.007 122.695 122.820 -0.196 0.000 1.972 38 A HA -0.184 4.136 4.320 0.000 0.000 0.219 38 A C 2.486 179.929 177.584 -0.235 0.000 1.169 38 A CA 1.606 53.376 52.037 -0.446 0.000 0.635 38 A CB -0.714 17.670 19.000 -1.026 0.000 0.810 38 A HN 0.409 nan 8.150 nan 0.000 0.446 39 A N -0.705 122.145 122.820 0.050 0.000 2.024 39 A HA -0.141 4.179 4.320 0.000 0.000 0.220 39 A C 2.016 179.755 177.584 0.258 0.000 1.164 39 A CA 1.215 53.418 52.037 0.277 0.000 0.643 39 A CB -0.373 18.803 19.000 0.293 0.000 0.806 39 A HN 0.360 nan 8.150 nan 0.000 0.451 40 R N -0.054 120.517 120.500 0.117 0.000 2.313 40 R HA 0.230 4.570 4.340 0.000 0.000 0.199 40 R C 0.885 177.245 176.300 0.100 0.000 0.958 40 R CA 0.580 56.748 56.100 0.112 0.000 1.047 40 R CB -1.124 29.212 30.300 0.060 0.000 0.955 40 R HN 0.499 nan 8.270 nan 0.000 0.481 41 A N 3.211 126.064 122.820 0.055 0.000 2.547 41 A HA 0.164 4.484 4.320 0.000 0.000 0.233 41 A C -1.799 175.942 177.584 0.261 0.000 1.067 41 A CA -0.640 51.440 52.037 0.072 0.000 0.763 41 A CB -0.289 18.651 19.000 -0.099 0.000 1.007 41 A HN 0.026 nan 8.150 nan 0.000 0.506 42 P HA 0.426 nan 4.420 nan 0.000 0.276 42 P C -0.644 176.840 177.300 0.307 0.000 1.252 42 P CA -0.183 63.047 63.100 0.217 0.000 0.802 42 P CB 1.310 33.086 31.700 0.126 0.000 1.035 43 S N -1.287 114.529 115.700 0.194 0.000 2.547 43 S HA 0.608 5.079 4.470 0.000 0.000 0.270 43 S C -0.087 174.532 174.600 0.030 0.000 1.150 43 S CA -0.832 57.435 58.200 0.113 0.000 0.850 43 S CB 0.795 63.966 63.200 -0.048 0.000 1.118 43 S HN 0.591 nan 8.310 nan 0.000 0.461 44 G N 1.526 110.331 108.800 0.009 0.000 2.305 44 G HA2 0.395 4.355 3.960 0.000 0.000 0.243 44 G HA3 0.395 4.355 3.960 0.000 0.000 0.243 44 G C 0.958 175.838 174.900 -0.033 0.000 1.288 44 G CA 0.382 45.477 45.100 -0.007 0.000 0.901 44 G HN 2.332 nan 8.290 nan 0.000 0.516 45 T N -0.472 114.069 114.554 -0.022 0.000 3.830 45 T HA -0.378 3.972 4.350 0.000 0.000 0.351 45 T C 1.003 175.677 174.700 -0.043 0.000 0.758 45 T CA 1.233 63.316 62.100 -0.028 0.000 1.857 45 T CB -2.013 66.835 68.868 -0.033 0.000 1.864 45 T HN 1.929 nan 8.240 nan 0.000 0.772 46 N N -0.846 117.831 118.700 -0.038 0.000 2.708 46 N HA -0.185 4.555 4.740 0.000 0.000 0.249 46 N C 0.860 176.290 175.510 -0.134 0.000 1.097 46 N CA 1.229 54.247 53.050 -0.054 0.000 0.710 46 N CB -1.577 36.898 38.487 -0.020 0.000 1.032 46 N HN 0.790 nan 8.380 nan 0.000 0.551 47 L N -0.318 120.800 121.223 -0.175 0.000 2.191 47 L HA -0.102 4.238 4.340 0.000 0.000 0.212 47 L C 0.800 177.419 176.870 -0.420 0.000 1.103 47 L CA 1.178 55.877 54.840 -0.235 0.000 0.769 47 L CB -0.344 41.597 42.059 -0.196 0.000 0.908 47 L HN 0.439 nan 8.230 nan 0.000 0.438 48 Q N -0.957 118.433 119.800 -0.683 0.000 2.447 48 Q HA -0.186 4.155 4.340 0.000 0.000 0.348 48 Q C -1.678 173.524 176.000 -1.331 0.000 1.421 48 Q CA 0.137 55.078 55.803 -1.436 0.000 0.978 48 Q CB -0.929 27.312 28.738 -0.828 0.000 1.191 48 Q HN 0.397 nan 8.270 nan 0.000 0.371 49 P HA -0.142 nan 4.420 nan 0.000 0.233 49 P C -0.035 177.019 177.300 -0.410 0.000 1.167 49 P CA 0.753 63.542 63.100 -0.518 0.000 0.770 49 P CB -0.156 31.370 31.700 -0.290 0.000 0.837 50 W N 1.712 122.831 121.300 -0.301 0.000 2.223 50 W HA 0.390 5.050 4.660 0.001 0.000 0.334 50 W C -0.218 176.128 176.519 -0.289 0.000 1.334 50 W CA -0.567 56.528 57.345 -0.416 0.000 1.246 50 W CB -0.538 28.284 29.460 -1.063 0.000 1.184 50 W HN -0.051 nan 8.180 nan 0.000 0.563 51 Q N 1.820 121.672 119.800 0.086 0.000 2.372 51 Q HA 0.703 5.043 4.340 0.000 0.000 0.273 51 Q C -1.310 174.767 176.000 0.128 0.000 1.078 51 Q CA -1.245 54.607 55.803 0.081 0.000 0.806 51 Q CB 2.947 31.706 28.738 0.036 0.000 1.332 51 Q HN 0.451 nan 8.270 nan 0.000 0.435 52 V N 2.552 122.517 119.914 0.085 0.000 2.789 52 V HA 0.555 4.676 4.120 0.000 0.000 0.311 52 V C -0.754 175.295 176.094 -0.075 0.000 1.073 52 V CA -0.693 61.604 62.300 -0.003 0.000 0.921 52 V CB 2.012 33.889 31.823 0.089 0.000 1.009 52 V HN 0.658 nan 8.190 nan 0.000 0.426 53 I N 3.671 124.139 120.570 -0.169 0.000 2.362 53 I HA 0.497 4.668 4.170 0.000 0.000 0.289 53 I C -0.696 175.292 176.117 -0.217 0.000 0.994 53 I CA -0.841 60.370 61.300 -0.148 0.000 1.158 53 I CB 1.966 39.892 38.000 -0.123 0.000 1.315 53 I HN 0.262 nan 8.210 nan 0.000 0.451 54 V N 7.558 127.367 119.914 -0.175 0.000 2.370 54 V HA 0.421 4.541 4.120 0.000 0.000 0.283 54 V C -0.027 175.947 176.094 -0.201 0.000 1.023 54 V CA -0.481 61.693 62.300 -0.210 0.000 0.857 54 V CB 1.535 33.263 31.823 -0.159 0.000 0.985 54 V HN 0.472 nan 8.190 nan 0.000 0.443 55 L N 5.759 126.818 121.223 -0.274 0.000 2.313 55 L HA 0.795 5.135 4.340 0.000 0.000 0.283 55 L C 0.301 177.026 176.870 -0.242 0.000 1.013 55 L CA -0.174 54.524 54.840 -0.237 0.000 0.816 55 L CB 1.966 43.867 42.059 -0.263 0.000 1.236 55 L HN 0.814 nan 8.230 nan 0.000 0.419 56 T N -0.907 113.552 114.554 -0.159 0.000 2.838 56 T HA 0.829 5.180 4.350 0.000 0.000 0.292 56 T C 0.398 175.049 174.700 -0.081 0.000 1.113 56 T CA -0.043 61.980 62.100 -0.130 0.000 1.008 56 T CB 1.861 70.661 68.868 -0.113 0.000 1.259 56 T HN 0.961 nan 8.240 nan 0.000 0.520 57 G N 1.535 110.299 108.800 -0.059 0.000 2.596 57 G HA2 -0.288 3.673 3.960 0.000 0.000 0.295 57 G HA3 -0.288 3.673 3.960 0.000 0.000 0.295 57 G C 0.836 175.723 174.900 -0.021 0.000 1.240 57 G CA 0.535 45.615 45.100 -0.033 0.000 0.985 57 G HN 0.872 nan 8.290 nan 0.000 0.555 58 K N -0.576 119.815 120.400 -0.015 0.000 2.057 58 K HA -0.027 4.293 4.320 0.000 0.000 0.207 58 K C 2.602 179.201 176.600 -0.002 0.000 1.049 58 K CA 1.649 57.933 56.287 -0.005 0.000 0.931 58 K CB -0.374 32.123 32.500 -0.005 0.000 0.714 58 K HN 0.433 nan 8.250 nan 0.000 0.440 59 I N 1.364 121.927 120.570 -0.013 0.000 2.353 59 I HA -0.203 3.967 4.170 0.000 0.000 0.248 59 I C 2.039 178.158 176.117 0.003 0.000 1.119 59 I CA 0.702 61.998 61.300 -0.008 0.000 1.417 59 I CB -0.251 37.737 38.000 -0.020 0.000 1.078 59 I HN -0.011 nan 8.210 nan 0.000 0.421 60 L N 0.508 121.719 121.223 -0.020 0.000 2.046 60 L HA -0.249 4.092 4.340 0.000 0.000 0.208 60 L C 2.494 179.402 176.870 0.063 0.000 1.077 60 L CA 2.222 57.057 54.840 -0.008 0.000 0.747 60 L CB -1.133 40.875 42.059 -0.086 0.000 0.896 60 L HN 0.486 nan 8.230 nan 0.000 0.432 61 Q N -0.611 119.214 119.800 0.041 0.000 2.096 61 Q HA -0.306 4.034 4.340 0.000 0.000 0.204 61 Q C 2.248 178.287 176.000 0.064 0.000 0.982 61 Q CA 2.170 58.008 55.803 0.058 0.000 0.850 61 Q CB -0.114 28.646 28.738 0.037 0.000 0.901 61 Q HN 0.432 nan 8.270 nan 0.000 0.422 62 K N -0.130 120.299 120.400 0.048 0.000 2.025 62 K HA -0.090 4.230 4.320 0.000 0.000 0.207 62 K C 1.844 178.481 176.600 0.061 0.000 1.049 62 K CA 1.574 57.886 56.287 0.041 0.000 0.933 62 K CB -0.559 31.955 32.500 0.024 0.000 0.714 62 K HN 0.150 nan 8.250 nan 0.000 0.438 63 V N 0.622 120.590 119.914 0.089 0.000 2.287 63 V HA -0.197 3.923 4.120 0.000 0.000 0.248 63 V C 2.328 178.525 176.094 0.171 0.000 1.053 63 V CA 2.202 64.582 62.300 0.134 0.000 1.027 63 V CB -1.185 30.750 31.823 0.186 0.000 0.646 63 V HN 0.611 nan 8.190 nan 0.000 0.447 64 G N -1.115 107.806 108.800 0.203 0.000 2.418 64 G HA2 -0.326 3.634 3.960 0.000 0.000 0.217 64 G HA3 -0.326 3.634 3.960 0.000 0.000 0.217 64 G C 1.547 176.520 174.900 0.121 0.000 1.158 64 G CA 0.950 46.172 45.100 0.204 0.000 0.771 64 G HN 0.466 nan 8.290 nan 0.000 0.545 65 Q N 0.702 120.552 119.800 0.083 0.000 2.030 65 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 65 Q C 2.371 178.372 176.000 0.002 0.000 0.986 65 Q CA 2.209 58.037 55.803 0.041 0.000 0.843 65 Q CB -0.461 28.296 28.738 0.032 0.000 0.904 65 Q HN 0.685 nan 8.270 nan 0.000 0.420 66 E N -0.157 120.040 120.200 -0.005 0.000 2.051 66 E HA -0.170 4.180 4.350 0.000 0.000 0.192 66 E C 2.370 178.886 176.600 -0.140 0.000 0.991 66 E CA 1.273 57.637 56.400 -0.061 0.000 0.799 66 E CB -0.135 29.536 29.700 -0.048 0.000 0.748 66 E HN 0.431 nan 8.360 nan 0.000 0.449 67 L N 0.806 121.965 121.223 -0.106 0.000 2.072 67 L HA -0.120 4.220 4.340 0.000 0.000 0.205 67 L C 2.887 179.569 176.870 -0.314 0.000 1.079 67 L CA 1.191 55.866 54.840 -0.274 0.000 0.752 67 L CB -0.572 41.478 42.059 -0.016 0.000 0.906 67 L HN 0.255 nan 8.230 nan 0.000 0.436 68 S N -0.867 114.790 115.700 -0.071 0.000 2.382 68 S HA -0.213 4.257 4.470 0.000 0.000 0.228 68 S C 1.933 176.482 174.600 -0.086 0.000 1.027 68 S CA 0.779 58.966 58.200 -0.021 0.000 0.991 68 S CB -0.328 62.920 63.200 0.080 0.000 0.823 68 S HN 0.384 nan 8.310 nan 0.000 0.469 69 Q N 1.173 120.913 119.800 -0.101 0.000 2.167 69 Q HA 0.107 4.447 4.340 0.000 0.000 0.202 69 Q C 2.329 178.231 176.000 -0.162 0.000 0.970 69 Q CA 0.985 56.727 55.803 -0.103 0.000 0.855 69 Q CB -0.599 28.089 28.738 -0.083 0.000 0.911 69 Q HN 0.616 nan 8.270 nan 0.000 0.438 70 L N -0.346 120.701 121.223 -0.292 0.000 2.012 70 L HA -0.196 4.144 4.340 0.000 0.000 0.210 70 L C 2.452 179.180 176.870 -0.236 0.000 1.073 70 L CA 0.972 55.591 54.840 -0.368 0.000 0.748 70 L CB -0.798 40.770 42.059 -0.818 0.000 0.891 70 L HN 0.022 nan 8.230 nan 0.000 0.431 71 V N 0.233 120.005 119.914 -0.236 0.000 2.255 71 V HA -0.303 3.817 4.120 0.000 0.000 0.247 71 V C 2.373 178.450 176.094 -0.028 0.000 1.051 71 V CA 1.825 64.078 62.300 -0.077 0.000 1.018 71 V CB -0.485 31.311 31.823 -0.046 0.000 0.641 71 V HN 0.365 nan 8.190 nan 0.000 0.445 72 L N -0.129 121.075 121.223 -0.032 0.000 2.275 72 L HA -0.090 4.250 4.340 0.000 0.000 0.215 72 L C 2.251 179.107 176.870 -0.023 0.000 1.119 72 L CA 1.157 55.990 54.840 -0.011 0.000 0.790 72 L CB -0.433 41.621 42.059 -0.008 0.000 0.919 72 L HN 0.293 nan 8.230 nan 0.000 0.443 73 S N -0.663 115.011 115.700 -0.043 0.000 2.558 73 S HA 0.177 4.647 4.470 0.000 0.000 0.217 73 S C 1.433 176.016 174.600 -0.027 0.000 0.975 73 S CA 0.692 58.869 58.200 -0.039 0.000 0.912 73 S CB 0.595 63.761 63.200 -0.057 0.000 0.776 73 S HN 0.634 nan 8.310 nan 0.000 0.526 74 G N 1.386 110.176 108.800 -0.018 0.000 2.144 74 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 74 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 74 G C -0.074 174.831 174.900 0.008 0.000 0.988 74 G CA -0.560 44.540 45.100 -0.001 0.000 0.659 74 G HN 0.374 nan 8.290 nan 0.000 0.522 75 I N 1.522 122.093 120.570 0.002 0.000 2.396 75 I HA 0.277 4.447 4.170 0.000 0.000 0.289 75 I C 0.627 176.811 176.117 0.112 0.000 1.056 75 I CA -0.555 60.763 61.300 0.030 0.000 1.365 75 I CB 0.906 38.892 38.000 -0.024 0.000 1.407 75 I HN -0.041 nan 8.210 nan 0.000 0.509 76 K N 4.557 125.008 120.400 0.086 0.000 2.185 76 K HA 0.358 4.679 4.320 0.000 0.000 0.271 76 K C 0.483 177.111 176.600 0.047 0.000 1.013 76 K CA -0.358 55.965 56.287 0.059 0.000 0.943 76 K CB 1.057 33.577 32.500 0.033 0.000 0.998 76 K HN 0.774 nan 8.250 nan 0.000 0.468 77 G N 0.213 108.947 108.800 -0.111 0.000 2.594 77 G HA2 0.382 4.342 3.960 0.000 0.000 0.243 77 G HA3 0.382 4.342 3.960 0.000 0.000 0.243 77 G C -0.558 174.293 174.900 -0.083 0.000 1.229 77 G CA -0.229 44.698 45.100 -0.287 0.000 0.843 77 G HN 0.580 nan 8.290 nan 0.000 0.578 78 E N 1.651 121.826 120.200 -0.042 0.000 2.409 78 E HA 0.482 4.832 4.350 0.000 0.000 0.259 78 E C 0.029 176.731 176.600 0.170 0.000 0.932 78 E CA -0.773 55.662 56.400 0.058 0.000 0.809 78 E CB 0.572 30.311 29.700 0.065 0.000 1.341 78 E HN 0.676 nan 8.360 nan 0.000 0.405 79 R N 0.879 121.453 120.500 0.124 0.000 2.459 79 R HA 0.343 4.684 4.340 0.000 0.000 0.281 79 R C 1.000 177.292 176.300 -0.013 0.000 1.050 79 R CA 0.040 56.224 56.100 0.141 0.000 1.055 79 R CB 1.343 31.754 30.300 0.185 0.000 1.045 79 R HN 0.858 nan 8.270 nan 0.000 0.495 80 E N 1.269 121.322 120.200 -0.245 0.000 2.472 80 E HA 0.003 4.353 4.350 0.000 0.000 0.196 80 E C -0.506 175.696 176.600 -0.663 0.000 1.033 80 E CA 0.440 56.539 56.400 -0.502 0.000 0.886 80 E CB 0.327 29.575 29.700 -0.754 0.000 0.944 80 E HN 0.454 nan 8.360 nan 0.000 0.492 81 Y N 0.103 120.380 120.300 -0.038 0.000 2.602 81 Y HA 0.375 4.925 4.550 0.000 0.000 0.342 81 Y C 0.041 175.821 175.900 -0.201 0.000 1.029 81 Y CA -1.309 56.689 58.100 -0.170 0.000 1.080 81 Y CB 0.975 39.291 38.460 -0.240 0.000 1.284 81 Y HN -0.014 nan 8.280 nan 0.000 0.485 82 H N 2.026 121.129 119.070 0.055 0.000 2.652 82 H HA 0.104 4.660 4.556 0.000 0.000 0.298 82 H C -0.533 174.736 175.328 -0.097 0.000 1.076 82 H CA 0.087 56.166 56.048 0.052 0.000 1.360 82 H CB 0.674 30.426 29.762 -0.015 0.000 1.421 82 H HN 0.809 nan 8.280 nan 0.000 0.464 83 Y N 1.858 122.231 120.300 0.122 0.000 2.262 83 Y HA -0.019 4.531 4.550 0.000 0.000 0.295 83 Y C 0.427 176.157 175.900 -0.283 0.000 1.121 83 Y CA 0.534 58.582 58.100 -0.087 0.000 1.144 83 Y CB 0.213 38.587 38.460 -0.144 0.000 1.043 83 Y HN 0.493 nan 8.280 nan 0.000 0.528 84 Y N -0.110 120.335 120.300 0.242 0.000 2.488 84 Y HA 0.436 4.986 4.550 0.000 0.000 0.325 84 Y C -1.989 173.819 175.900 -0.154 0.000 1.204 84 Y CA -3.313 54.824 58.100 0.061 0.000 1.229 84 Y CB -0.161 38.459 38.460 0.268 0.000 1.274 84 Y HN -0.196 nan 8.280 nan 0.000 0.493 85 P HA 0.144 nan 4.420 nan 0.000 0.266 85 P C 0.031 177.092 177.300 -0.399 0.000 1.195 85 P CA 0.079 62.850 63.100 -0.547 0.000 0.768 85 P CB 0.755 31.852 31.700 -1.004 0.000 0.838 86 R N 0.220 120.563 120.500 -0.261 0.000 2.127 86 R HA -0.007 4.333 4.340 0.000 0.000 0.217 86 R C 0.833 177.086 176.300 -0.078 0.000 1.074 86 R CA 0.615 56.639 56.100 -0.127 0.000 0.991 86 R CB 0.117 30.306 30.300 -0.185 0.000 0.895 86 R HN 0.381 nan 8.270 nan 0.000 0.450 87 Q N 0.234 119.934 119.800 -0.166 0.000 2.368 87 Q HA 0.168 4.508 4.340 0.000 0.000 0.263 87 Q C -1.958 173.966 176.000 -0.126 0.000 1.009 87 Q CA -0.668 55.096 55.803 -0.065 0.000 0.818 87 Q CB 0.682 29.389 28.738 -0.052 0.000 1.239 87 Q HN 0.266 nan 8.270 nan 0.000 0.464 88 W N 3.807 125.130 121.300 0.039 0.000 2.338 88 W HA 0.625 5.285 4.660 0.000 0.000 0.307 88 W C 0.884 177.451 176.519 0.080 0.000 1.167 88 W CA -0.434 56.951 57.345 0.067 0.000 1.208 88 W CB 1.060 30.554 29.460 0.057 0.000 1.228 88 W HN 0.545 nan 8.180 nan 0.000 0.499 89 R N 1.510 122.216 120.500 0.343 0.000 2.836 89 R HA 0.325 4.666 4.340 0.000 0.000 0.269 89 R C -0.414 176.047 176.300 0.268 0.000 1.010 89 R CA -1.334 54.915 56.100 0.248 0.000 0.930 89 R CB 1.688 32.101 30.300 0.188 0.000 1.218 89 R HN 0.266 nan 8.270 nan 0.000 0.473 90 E N 2.544 122.832 120.200 0.147 0.000 2.398 90 E HA 0.050 4.400 4.350 0.000 0.000 0.263 90 E C -1.501 175.082 176.600 -0.029 0.000 1.046 90 E CA -1.352 55.084 56.400 0.060 0.000 0.908 90 E CB 0.580 30.295 29.700 0.024 0.000 0.963 90 E HN 0.398 nan 8.360 nan 0.000 0.431 91 P HA -0.021 nan 4.420 nan 0.000 0.249 91 P C 0.638 177.818 177.300 -0.200 0.000 1.229 91 P CA 0.629 63.582 63.100 -0.245 0.000 0.788 91 P CB 0.135 31.647 31.700 -0.313 0.000 1.072 92 Y N 0.358 120.749 120.300 0.151 0.000 2.242 92 Y HA -0.099 4.451 4.550 0.000 0.000 0.291 92 Y C 2.604 178.716 175.900 0.352 0.000 1.137 92 Y CA 0.853 59.100 58.100 0.244 0.000 1.181 92 Y CB -1.424 37.161 38.460 0.208 0.000 0.989 92 Y HN -0.179 nan 8.280 nan 0.000 0.527 93 L N -0.381 121.107 121.223 0.442 0.000 2.012 93 L HA -0.276 4.064 4.340 0.000 0.000 0.210 93 L C 2.611 179.532 176.870 0.085 0.000 1.073 93 L CA 1.966 56.955 54.840 0.248 0.000 0.748 93 L CB -0.757 41.408 42.059 0.176 0.000 0.891 93 L HN 0.335 nan 8.230 nan 0.000 0.431 94 S N -0.622 115.119 115.700 0.068 0.000 2.428 94 S HA -0.118 4.352 4.470 0.000 0.000 0.230 94 S C 2.011 176.625 174.600 0.024 0.000 1.014 94 S CA 0.385 58.597 58.200 0.019 0.000 0.957 94 S CB -0.267 62.937 63.200 0.006 0.000 0.784 94 S HN 0.346 nan 8.310 nan 0.000 0.499 95 R N 1.063 121.600 120.500 0.062 0.000 2.066 95 R HA 0.074 4.414 4.340 0.000 0.000 0.232 95 R C 2.768 179.111 176.300 0.071 0.000 1.131 95 R CA 1.387 57.532 56.100 0.074 0.000 0.955 95 R CB -0.392 29.977 30.300 0.114 0.000 0.851 95 R HN 0.426 nan 8.270 nan 0.000 0.432 96 R N 1.130 121.685 120.500 0.092 0.000 2.073 96 R HA -0.161 4.179 4.340 0.000 0.000 0.234 96 R C 2.348 178.591 176.300 -0.096 0.000 1.134 96 R CA 1.710 57.808 56.100 -0.004 0.000 0.952 96 R CB -0.153 30.074 30.300 -0.121 0.000 0.850 96 R HN 0.090 nan 8.270 nan 0.000 0.433 97 R N 0.762 121.200 120.500 -0.104 0.000 2.081 97 R HA -0.184 4.156 4.340 0.000 0.000 0.235 97 R C 2.346 178.584 176.300 -0.103 0.000 1.131 97 R CA 2.126 58.151 56.100 -0.125 0.000 0.960 97 R CB -0.146 30.095 30.300 -0.097 0.000 0.856 97 R HN 0.134 nan 8.270 nan 0.000 0.436 98 K N 0.212 120.578 120.400 -0.057 0.000 2.026 98 K HA -0.114 4.206 4.320 0.000 0.000 0.208 98 K C 1.951 178.521 176.600 -0.050 0.000 1.048 98 K CA 1.800 58.061 56.287 -0.043 0.000 0.929 98 K CB -0.104 32.391 32.500 -0.008 0.000 0.713 98 K HN 0.219 nan 8.250 nan 0.000 0.439 99 V N -1.260 118.642 119.914 -0.021 0.000 2.515 99 V HA -0.028 4.092 4.120 0.000 0.000 0.250 99 V C 2.154 178.187 176.094 -0.103 0.000 1.058 99 V CA 1.920 64.228 62.300 0.013 0.000 1.064 99 V CB -1.371 30.500 31.823 0.079 0.000 0.675 99 V HN 0.400 nan 8.190 nan 0.000 0.461 100 G N 0.467 109.155 108.800 -0.186 0.000 2.404 100 G HA2 -0.124 3.836 3.960 0.000 0.000 0.215 100 G HA3 -0.124 3.836 3.960 0.000 0.000 0.215 100 G C 1.582 176.205 174.900 -0.462 0.000 1.174 100 G CA 1.104 45.979 45.100 -0.375 0.000 0.780 100 G HN 0.514 nan 8.290 nan 0.000 0.537 101 L N 0.462 121.512 121.223 -0.287 0.000 2.083 101 L HA -0.051 4.289 4.340 0.000 0.000 0.209 101 L C 2.387 179.135 176.870 -0.203 0.000 1.083 101 L CA 1.041 55.766 54.840 -0.192 0.000 0.752 101 L CB -0.282 41.710 42.059 -0.111 0.000 0.899 101 L HN 0.107 nan 8.230 nan 0.000 0.433 102 D N -0.228 120.008 120.400 -0.272 0.000 2.149 102 D HA -0.134 4.506 4.640 0.000 0.000 0.201 102 D C 2.048 177.839 176.300 -0.850 0.000 0.972 102 D CA 0.779 54.502 54.000 -0.461 0.000 0.835 102 D CB -0.037 40.532 40.800 -0.384 0.000 0.966 102 D HN 0.115 nan 8.370 nan 0.000 0.476 103 L N 0.370 121.151 121.223 -0.737 0.000 2.012 103 L HA -0.210 4.131 4.340 0.000 0.000 0.210 103 L C 2.098 178.883 176.870 -0.142 0.000 1.073 103 L CA 1.659 56.190 54.840 -0.516 0.000 0.748 103 L CB -0.836 41.139 42.059 -0.140 0.000 0.891 103 L HN 0.001 nan 8.230 nan 0.000 0.431 104 Y N 0.385 120.554 120.300 -0.218 0.000 2.181 104 Y HA -0.247 4.303 4.550 0.000 0.000 0.288 104 Y C 2.741 178.555 175.900 -0.143 0.000 1.146 104 Y CA 1.492 59.509 58.100 -0.138 0.000 1.164 104 Y CB -0.909 37.491 38.460 -0.101 0.000 0.982 104 Y HN 0.340 nan 8.280 nan 0.000 0.515 105 K N 0.358 120.749 120.400 -0.015 0.000 2.097 105 K HA -0.162 4.158 4.320 0.000 0.000 0.206 105 K C 2.344 178.897 176.600 -0.079 0.000 1.049 105 K CA 1.519 57.770 56.287 -0.059 0.000 0.933 105 K CB -0.117 32.329 32.500 -0.090 0.000 0.717 105 K HN 0.338 nan 8.250 nan 0.000 0.442 106 S N 0.388 115.997 115.700 -0.152 0.000 2.399 106 S HA -0.127 4.343 4.470 0.000 0.000 0.231 106 S C 1.586 176.175 174.600 -0.017 0.000 1.022 106 S CA 0.973 59.126 58.200 -0.078 0.000 0.983 106 S CB -0.215 62.941 63.200 -0.073 0.000 0.803 106 S HN 0.347 nan 8.310 nan 0.000 0.480 107 L N 0.946 122.160 121.223 -0.015 0.000 2.769 107 L HA 0.408 4.748 4.340 0.000 0.000 0.240 107 L C 1.502 178.359 176.870 -0.022 0.000 1.163 107 L CA 0.165 55.004 54.840 -0.003 0.000 0.962 107 L CB -0.058 42.005 42.059 0.006 0.000 1.258 107 L HN 0.546 nan 8.230 nan 0.000 0.513 108 G N 1.154 109.938 108.800 -0.026 0.000 2.179 108 G HA2 -0.299 3.661 3.960 0.000 0.000 0.257 108 G HA3 -0.299 3.661 3.960 0.000 0.000 0.257 108 G C 0.204 175.067 174.900 -0.061 0.000 1.010 108 G CA -0.036 45.044 45.100 -0.032 0.000 0.736 108 G HN 0.345 nan 8.290 nan 0.000 0.513 109 I N 1.082 121.589 120.570 -0.104 0.000 2.337 109 I HA 0.218 4.388 4.170 0.000 0.000 0.291 109 I C 0.537 176.562 176.117 -0.154 0.000 1.046 109 I CA -0.528 60.644 61.300 -0.214 0.000 1.324 109 I CB 0.823 38.505 38.000 -0.530 0.000 1.409 109 I HN 0.067 nan 8.210 nan 0.000 0.494 110 Q N 4.726 124.458 119.800 -0.114 0.000 2.212 110 Q HA 0.345 4.686 4.340 0.000 0.000 0.238 110 Q C 0.239 176.207 176.000 -0.054 0.000 0.955 110 Q CA -0.640 55.128 55.803 -0.057 0.000 0.906 110 Q CB 0.722 29.436 28.738 -0.040 0.000 1.215 110 Q HN 0.599 nan 8.270 nan 0.000 0.478 111 K N -0.005 120.387 120.400 -0.012 0.000 2.491 111 K HA 0.328 4.649 4.320 0.000 0.000 0.279 111 K C 1.043 177.632 176.600 -0.017 0.000 1.026 111 K CA 0.645 56.931 56.287 -0.001 0.000 1.070 111 K CB -1.041 31.462 32.500 0.007 0.000 0.887 111 K HN 0.883 nan 8.250 nan 0.000 0.481 112 G N 1.451 110.240 108.800 -0.018 0.000 2.194 112 G HA2 -0.170 3.790 3.960 0.000 0.000 0.236 112 G HA3 -0.170 3.790 3.960 0.000 0.000 0.236 112 G C 0.032 174.912 174.900 -0.033 0.000 0.987 112 G CA 0.119 45.207 45.100 -0.020 0.000 0.635 112 G HN 0.775 nan 8.290 nan 0.000 0.520 113 D N 1.371 121.736 120.400 -0.059 0.000 2.608 113 D HA 0.314 4.954 4.640 0.000 0.000 0.224 113 D C 1.779 178.037 176.300 -0.069 0.000 1.123 113 D CA 0.040 53.998 54.000 -0.070 0.000 1.030 113 D CB 0.321 41.058 40.800 -0.105 0.000 1.093 113 D HN 0.584 nan 8.370 nan 0.000 0.497 114 Q N -0.046 119.732 119.800 -0.037 0.000 2.077 114 Q HA -0.182 4.158 4.340 0.000 0.000 0.206 114 Q C 1.821 177.814 176.000 -0.012 0.000 0.989 114 Q CA 1.414 57.206 55.803 -0.020 0.000 0.853 114 Q CB 0.209 28.943 28.738 -0.008 0.000 0.907 114 Q HN 0.273 nan 8.270 nan 0.000 0.418 115 E N 0.732 120.926 120.200 -0.010 0.000 2.077 115 E HA -0.069 4.281 4.350 0.000 0.000 0.193 115 E C 0.676 177.293 176.600 0.029 0.000 0.989 115 E CA 0.759 57.163 56.400 0.006 0.000 0.800 115 E CB -0.089 29.608 29.700 -0.006 0.000 0.746 115 E HN 0.370 nan 8.360 nan 0.000 0.452 119 H N -0.026 119.061 119.070 0.028 0.000 2.319 119 H HA -0.245 4.311 4.556 0.000 0.000 0.297 119 H C 1.770 177.142 175.328 0.073 0.000 1.097 119 H CA 2.222 58.295 56.048 0.041 0.000 1.285 119 H CB 0.408 30.185 29.762 0.024 0.000 1.368 119 H HN 0.465 nan 8.280 nan 0.000 0.495 120 Q N 1.257 121.049 119.800 -0.013 0.000 2.119 120 Q HA -0.124 4.217 4.340 0.000 0.000 0.201 120 Q C 2.409 178.456 176.000 0.078 0.000 0.972 120 Q CA 1.796 57.575 55.803 -0.040 0.000 0.847 120 Q CB -0.168 28.585 28.738 0.025 0.000 0.903 120 Q HN 0.422 nan 8.270 nan 0.000 0.433 121 K N -0.698 119.769 120.400 0.112 0.000 2.026 121 K HA -0.125 4.195 4.320 0.000 0.000 0.208 121 K C 1.869 178.551 176.600 0.136 0.000 1.048 121 K CA 1.321 57.681 56.287 0.123 0.000 0.929 121 K CB -0.364 32.223 32.500 0.144 0.000 0.713 121 K HN 0.249 nan 8.250 nan 0.000 0.439 122 A N 1.457 124.379 122.820 0.169 0.000 1.972 122 A HA -0.173 4.147 4.320 0.000 0.000 0.219 122 A C 1.810 179.477 177.584 0.137 0.000 1.169 122 A CA 1.617 53.790 52.037 0.226 0.000 0.635 122 A CB -0.363 18.743 19.000 0.176 0.000 0.810 122 A HN 0.364 nan 8.150 nan 0.000 0.446 123 K N 0.025 120.435 120.400 0.018 0.000 2.211 123 K HA -0.140 4.180 4.320 0.000 0.000 0.204 123 K C 1.610 177.913 176.600 -0.495 0.000 1.047 123 K CA 1.094 57.331 56.287 -0.084 0.000 0.935 123 K CB -0.262 32.268 32.500 0.050 0.000 0.728 123 K HN 0.492 nan 8.250 nan 0.000 0.452 124 N N 0.520 118.766 118.700 -0.756 0.000 2.091 124 N HA -0.181 4.560 4.740 0.000 0.000 0.193 124 N C 1.484 176.331 175.510 -1.104 0.000 1.021 124 N CA 1.471 53.777 53.050 -1.241 0.000 0.862 124 N CB -0.234 37.492 38.487 -1.268 0.000 1.018 124 N HN 0.158 nan 8.380 nan 0.000 0.429 125 F N 0.778 120.415 119.950 -0.521 0.000 2.748 125 F HA 0.122 4.649 4.527 0.000 0.000 0.299 125 F C 1.726 177.449 175.800 -0.128 0.000 1.154 125 F CA 0.290 58.029 58.000 -0.434 0.000 1.446 125 F CB -0.131 38.718 39.000 -0.252 0.000 1.112 125 F HN -0.050 nan 8.300 nan 0.000 0.584 126 L N -1.223 120.012 121.223 0.019 0.000 2.629 126 L HA 0.136 4.476 4.340 0.000 0.000 0.230 126 L C 0.016 177.058 176.870 0.287 0.000 1.151 126 L CA -0.243 54.700 54.840 0.170 0.000 0.924 126 L CB -0.978 41.169 42.059 0.147 0.000 1.137 126 L HN -0.001 nan 8.230 nan 0.000 0.457 127 F N -1.179 118.845 119.950 0.122 0.000 3.048 127 F HA -0.321 4.206 4.527 0.000 0.000 0.269 127 F C 0.451 176.355 175.800 0.173 0.000 0.960 127 F CA 0.386 58.458 58.000 0.120 0.000 0.909 127 F CB -2.743 36.286 39.000 0.049 0.000 0.837 127 F HN 0.156 nan 8.300 nan 0.000 0.768 128 Y N -1.568 118.884 120.300 0.253 0.000 3.978 128 Y HA -0.171 4.379 4.550 0.000 0.000 0.219 128 Y C 1.563 177.673 175.900 0.349 0.000 1.153 128 Y CA 1.710 59.984 58.100 0.291 0.000 1.718 128 Y CB -1.511 37.179 38.460 0.384 0.000 1.541 128 Y HN 0.929 nan 8.280 nan 0.000 0.640 129 G N -1.748 107.264 108.800 0.353 0.000 2.143 129 G HA2 -0.013 3.947 3.960 0.000 0.000 0.249 129 G HA3 -0.013 3.947 3.960 0.000 0.000 0.249 129 G C 0.491 175.493 174.900 0.169 0.000 0.981 129 G CA 0.128 45.391 45.100 0.272 0.000 0.665 129 G HN 1.491 nan 8.290 nan 0.000 0.528 130 A N 0.553 123.343 122.820 -0.049 0.000 2.406 130 A HA 0.659 4.979 4.320 0.000 0.000 0.243 130 A C 0.009 177.452 177.584 -0.235 0.000 1.082 130 A CA -0.185 51.540 52.037 -0.520 0.000 0.786 130 A CB 0.558 18.926 19.000 -1.053 0.000 1.029 130 A HN 0.187 nan 8.150 nan 0.000 0.495 131 P HA 0.110 nan 4.420 nan 0.000 0.245 131 P C -0.338 176.843 177.300 -0.199 0.000 1.206 131 P CA 0.579 63.602 63.100 -0.127 0.000 0.781 131 P CB 0.131 31.805 31.700 -0.043 0.000 0.994 132 V N -0.176 119.553 119.914 -0.307 0.000 2.638 132 V HA 0.681 4.801 4.120 0.000 0.000 0.306 132 V C 0.227 175.969 176.094 -0.586 0.000 1.052 132 V CA -0.713 61.366 62.300 -0.368 0.000 0.885 132 V CB 2.068 33.711 31.823 -0.300 0.000 0.999 132 V HN 0.048 nan 8.190 nan 0.000 0.424 133 G N 4.237 112.524 108.800 -0.855 0.000 2.470 133 G HA2 0.736 4.696 3.960 0.000 0.000 0.320 133 G HA3 0.736 4.696 3.960 0.000 0.000 0.320 133 G C -1.167 173.144 174.900 -0.982 0.000 1.245 133 G CA -0.585 43.495 45.100 -1.700 0.000 0.935 133 G HN 0.579 nan 8.290 nan 0.000 0.476 134 L N 2.044 122.867 121.223 -0.667 0.000 2.317 134 L HA 0.586 4.926 4.340 0.000 0.000 0.281 134 L C -0.372 176.183 176.870 -0.525 0.000 1.024 134 L CA -0.768 53.752 54.840 -0.533 0.000 0.810 134 L CB 1.891 43.663 42.059 -0.480 0.000 1.240 134 L HN 0.209 nan 8.230 nan 0.000 0.427 135 L N 2.621 123.496 121.223 -0.579 0.000 2.362 135 L HA 0.568 4.908 4.340 0.000 0.000 0.271 135 L C -1.114 175.384 176.870 -0.619 0.000 1.002 135 L CA -0.425 54.137 54.840 -0.464 0.000 0.818 135 L CB 2.055 43.992 42.059 -0.205 0.000 1.298 135 L HN 0.322 nan 8.230 nan 0.000 0.420 136 F N 0.295 120.274 119.950 0.048 0.000 2.458 136 F HA 0.644 5.172 4.527 0.000 0.000 0.336 136 F C 0.546 176.363 175.800 0.029 0.000 1.114 136 F CA -0.642 57.387 58.000 0.047 0.000 0.987 136 F CB 2.210 41.243 39.000 0.055 0.000 1.130 136 F HN 0.373 nan 8.300 nan 0.000 0.458 137 T N 1.337 115.995 114.554 0.172 0.000 2.916 137 T HA 0.845 5.195 4.350 0.000 0.000 0.292 137 T C -1.055 173.689 174.700 0.073 0.000 1.055 137 T CA -0.772 61.395 62.100 0.112 0.000 1.009 137 T CB 1.946 70.863 68.868 0.082 0.000 1.118 137 T HN 0.334 nan 8.240 nan 0.000 0.497 138 I N 1.210 121.822 120.570 0.070 0.000 2.769 138 I HA 0.399 4.569 4.170 0.000 0.000 0.298 138 I C -0.609 175.579 176.117 0.119 0.000 1.128 138 I CA -0.693 60.628 61.300 0.036 0.000 1.031 138 I CB 2.287 40.263 38.000 -0.041 0.000 1.235 138 I HN 0.782 nan 8.210 nan 0.000 0.423 139 D N 2.368 122.819 120.400 0.085 0.000 2.382 139 D HA 0.040 4.680 4.640 0.000 0.000 0.240 139 D C 1.307 177.748 176.300 0.236 0.000 1.146 139 D CA 0.175 54.272 54.000 0.161 0.000 0.897 139 D CB 0.740 41.593 40.800 0.089 0.000 1.197 139 D HN 0.643 nan 8.370 nan 0.000 0.432 140 H N -0.368 118.831 119.070 0.214 0.000 2.489 140 H HA -0.049 4.507 4.556 0.000 0.000 0.293 140 H C 0.129 175.535 175.328 0.131 0.000 1.066 140 H CA 0.576 56.783 56.048 0.266 0.000 1.305 140 H CB 0.256 30.190 29.762 0.286 0.000 1.386 140 H HN 0.154 nan 8.280 nan 0.000 0.551 146 S N -0.133 115.635 115.700 0.113 0.000 2.447 146 S HA -0.074 4.396 4.470 0.000 0.000 0.233 146 S C 1.844 176.513 174.600 0.115 0.000 1.006 146 S CA 1.419 59.670 58.200 0.084 0.000 0.957 146 S CB -0.420 62.802 63.200 0.036 0.000 0.773 146 S HN 0.424 nan 8.310 nan 0.000 0.507 147 W N 1.804 123.065 121.300 -0.065 0.000 2.418 147 W HA 0.319 4.979 4.660 0.000 0.000 0.292 147 W C 2.148 178.649 176.519 -0.030 0.000 1.213 147 W CA -0.140 57.162 57.345 -0.071 0.000 1.283 147 W CB -0.759 28.618 29.460 -0.138 0.000 1.119 147 W HN 0.248 nan 8.180 nan 0.000 0.542 148 L N -0.073 121.263 121.223 0.189 0.000 2.012 148 L HA -0.254 4.086 4.340 0.000 0.000 0.210 148 L C 2.135 179.080 176.870 0.125 0.000 1.073 148 L CA 1.520 56.431 54.840 0.119 0.000 0.748 148 L CB -1.031 41.079 42.059 0.084 0.000 0.891 148 L HN -0.097 nan 8.230 nan 0.000 0.431 149 D N 0.157 120.646 120.400 0.149 0.000 2.104 149 D HA -0.202 4.439 4.640 0.000 0.000 0.194 149 D C 2.070 178.561 176.300 0.317 0.000 0.994 149 D CA 1.191 55.342 54.000 0.252 0.000 0.830 149 D CB -0.299 40.624 40.800 0.205 0.000 0.959 149 D HN 0.149 nan 8.370 nan 0.000 0.452 150 L N 0.840 122.175 121.223 0.185 0.000 2.093 150 L HA 0.098 4.438 4.340 0.000 0.000 0.208 150 L C 1.366 178.244 176.870 0.013 0.000 1.085 150 L CA 1.293 56.195 54.840 0.103 0.000 0.755 150 L CB -0.948 41.053 42.059 -0.096 0.000 0.904 150 L HN -0.031 nan 8.230 nan 0.000 0.435 156 T N 1.827 116.242 114.554 -0.232 0.000 2.720 156 T HA 0.035 4.385 4.350 0.000 0.000 0.268 156 T C 1.187 175.731 174.700 -0.260 0.000 1.037 156 T CA 1.365 63.319 62.100 -0.242 0.000 1.144 156 T CB -0.303 68.386 68.868 -0.297 0.000 0.864 156 T HN 0.302 nan 8.240 nan 0.000 0.444 160 A N 0.933 123.729 122.820 -0.040 0.000 1.940 160 A HA -0.081 4.239 4.320 0.000 0.000 0.219 160 A C 2.324 179.970 177.584 0.103 0.000 1.176 160 A CA 2.371 54.414 52.037 0.011 0.000 0.631 160 A CB -0.542 18.469 19.000 0.019 0.000 0.814 160 A HN 0.445 nan 8.150 nan 0.000 0.446 161 A N -0.246 122.616 122.820 0.071 0.000 1.908 161 A HA -0.210 4.110 4.320 0.000 0.000 0.218 161 A C 2.169 179.808 177.584 0.092 0.000 1.181 161 A CA 1.651 53.748 52.037 0.099 0.000 0.627 161 A CB -0.485 18.525 19.000 0.016 0.000 0.818 161 A HN 0.425 nan 8.150 nan 0.000 0.445 162 R N -0.603 119.915 120.500 0.030 0.000 2.105 162 R HA -0.135 4.205 4.340 0.000 0.000 0.239 162 R C 2.287 178.575 176.300 -0.019 0.000 1.135 162 R CA 1.285 57.390 56.100 0.007 0.000 0.967 162 R CB -1.580 28.714 30.300 -0.010 0.000 0.861 162 R HN 0.549 nan 8.270 nan 0.000 0.442 163 G N -0.335 108.420 108.800 -0.075 0.000 2.470 163 G HA2 -0.212 3.749 3.960 0.000 0.000 0.220 163 G HA3 -0.212 3.749 3.960 0.000 0.000 0.220 163 G C 0.826 175.512 174.900 -0.357 0.000 1.121 163 G CA 0.275 45.237 45.100 -0.230 0.000 0.766 163 G HN 0.260 nan 8.290 nan 0.000 0.553 164 F N 0.405 120.340 119.950 -0.026 0.000 2.693 164 F HA 0.362 4.890 4.527 0.001 0.000 0.303 164 F C 1.880 177.689 175.800 0.015 0.000 1.097 164 F CA 0.007 58.000 58.000 -0.011 0.000 1.330 164 F CB 0.426 39.403 39.000 -0.038 0.000 1.067 164 F HN 0.194 nan 8.300 nan 0.000 0.565 165 G N 0.983 109.857 108.800 0.123 0.000 2.160 165 G HA2 -0.291 3.669 3.960 0.000 0.000 0.251 165 G HA3 -0.291 3.669 3.960 0.000 0.000 0.251 165 G C 0.039 174.994 174.900 0.091 0.000 1.008 165 G CA 0.146 45.326 45.100 0.133 0.000 0.724 165 G HN 0.323 nan 8.290 nan 0.000 0.514 166 L N -0.657 120.567 121.223 0.002 0.000 2.298 166 L HA 0.790 5.130 4.340 0.000 0.000 0.268 166 L C -0.022 176.841 176.870 -0.013 0.000 1.010 166 L CA -1.113 53.648 54.840 -0.131 0.000 0.812 166 L CB 1.419 43.352 42.059 -0.211 0.000 1.331 166 L HN 0.023 nan 8.230 nan 0.000 0.450 167 D N -1.048 119.373 120.400 0.036 0.000 2.579 167 D HA 0.573 5.213 4.640 0.000 0.000 0.257 167 D C -1.163 175.264 176.300 0.212 0.000 1.176 167 D CA -0.131 53.931 54.000 0.103 0.000 0.914 167 D CB 2.709 43.551 40.800 0.070 0.000 1.431 167 D HN 0.608 nan 8.370 nan 0.000 0.454 168 T N -2.875 111.793 114.554 0.189 0.000 2.864 168 T HA 0.566 4.916 4.350 0.000 0.000 0.299 168 T C -1.045 173.807 174.700 0.253 0.000 1.166 168 T CA -0.711 61.525 62.100 0.226 0.000 1.007 168 T CB 1.531 70.472 68.868 0.121 0.000 1.219 168 T HN 0.468 nan 8.240 nan 0.000 0.506 169 C N 2.170 121.653 119.300 0.306 0.000 2.505 169 C HA 0.817 5.278 4.460 0.000 0.000 0.342 169 C C 0.569 175.724 174.990 0.275 0.000 1.121 169 C CA -0.207 58.972 59.018 0.268 0.000 1.306 169 C CB -0.648 27.303 27.740 0.350 0.000 1.897 169 C HN 1.293 nan 8.230 nan 0.000 0.446 170 A N 5.352 128.295 122.820 0.206 0.000 2.462 170 A HA 0.543 4.863 4.320 0.000 0.000 0.243 170 A C -0.198 177.529 177.584 0.239 0.000 1.076 170 A CA 0.331 52.497 52.037 0.214 0.000 0.773 170 A CB 0.264 19.348 19.000 0.139 0.000 1.010 170 A HN 0.901 nan 8.150 nan 0.000 0.493 171 Q N 1.061 121.022 119.800 0.269 0.000 2.350 171 Q HA 0.434 4.774 4.340 0.000 0.000 0.255 171 Q C 0.299 176.413 176.000 0.190 0.000 0.951 171 Q CA -0.115 55.819 55.803 0.219 0.000 0.751 171 Q CB 1.854 30.741 28.738 0.249 0.000 1.296 171 Q HN 0.888 nan 8.270 nan 0.000 0.453 172 A N 1.741 124.614 122.820 0.087 0.000 2.168 172 A HA 0.034 4.354 4.320 0.000 0.000 0.215 172 A C 1.973 179.477 177.584 -0.132 0.000 1.152 172 A CA 1.432 53.438 52.037 -0.051 0.000 0.716 172 A CB -0.152 18.763 19.000 -0.142 0.000 0.794 172 A HN 0.791 nan 8.150 nan 0.000 0.465 173 A N -0.314 122.386 122.820 -0.200 0.000 1.948 173 A HA -0.140 4.180 4.320 0.000 0.000 0.220 173 A C 1.780 179.189 177.584 -0.291 0.000 1.177 173 A CA 1.663 53.462 52.037 -0.396 0.000 0.636 173 A CB -0.854 17.600 19.000 -0.910 0.000 0.815 173 A HN 0.513 nan 8.150 nan 0.000 0.449 174 F N 0.196 120.089 119.950 -0.094 0.000 2.307 174 F HA -0.101 4.426 4.527 0.000 0.000 0.301 174 F C 2.649 178.546 175.800 0.162 0.000 1.076 174 F CA 0.719 58.788 58.000 0.115 0.000 1.383 174 F CB -0.486 38.537 39.000 0.039 0.000 1.055 174 F HN 0.268 nan 8.300 nan 0.000 0.526 175 A N 0.036 122.969 122.820 0.189 0.000 2.024 175 A HA -0.225 4.095 4.320 0.000 0.000 0.220 175 A C 1.928 179.620 177.584 0.181 0.000 1.164 175 A CA 1.953 54.101 52.037 0.184 0.000 0.643 175 A CB -0.776 18.194 19.000 -0.050 0.000 0.806 175 A HN 0.261 nan 8.150 nan 0.000 0.451 176 D N -1.371 119.032 120.400 0.005 0.000 2.172 176 D HA -0.163 4.478 4.640 0.000 0.000 0.196 176 D C 0.195 176.289 176.300 -0.343 0.000 0.999 176 D CA 1.433 55.275 54.000 -0.264 0.000 0.856 176 D CB -0.238 40.177 40.800 -0.642 0.000 0.934 176 D HN 0.636 nan 8.370 nan 0.000 0.453 177 Y N -0.864 119.527 120.300 0.151 0.000 2.699 177 Y HA 0.179 4.729 4.550 0.000 0.000 0.282 177 Y C 1.178 177.117 175.900 0.064 0.000 1.058 177 Y CA -0.799 57.322 58.100 0.034 0.000 1.194 177 Y CB -0.936 37.505 38.460 -0.030 0.000 1.193 177 Y HN 0.146 nan 8.280 nan 0.000 0.562 178 H N -1.160 118.040 119.070 0.216 0.000 2.390 178 H HA -0.121 4.435 4.556 0.000 0.000 0.298 178 H C 1.605 177.020 175.328 0.145 0.000 1.106 178 H CA 1.995 58.157 56.048 0.189 0.000 1.297 178 H CB 0.134 30.006 29.762 0.183 0.000 1.375 178 H HN 0.142 nan 8.280 nan 0.000 0.509 179 K N 0.179 120.291 120.400 -0.481 0.000 2.026 179 K HA -0.162 4.159 4.320 0.000 0.000 0.208 179 K C 2.343 178.904 176.600 -0.064 0.000 1.048 179 K CA 1.784 57.923 56.287 -0.247 0.000 0.929 179 K CB -0.054 32.275 32.500 -0.286 0.000 0.713 179 K HN 0.371 nan 8.250 nan 0.000 0.439 180 Q N 0.748 120.533 119.800 -0.025 0.000 2.119 180 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 180 Q C 2.008 178.028 176.000 0.034 0.000 0.972 180 Q CA 1.132 56.932 55.803 -0.005 0.000 0.847 180 Q CB -0.119 28.596 28.738 -0.038 0.000 0.903 180 Q HN 0.302 nan 8.270 nan 0.000 0.433 181 I N 0.197 120.822 120.570 0.092 0.000 2.226 181 I HA -0.291 3.879 4.170 0.000 0.000 0.245 181 I C 2.536 178.696 176.117 0.072 0.000 1.100 181 I CA 1.173 62.540 61.300 0.111 0.000 1.374 181 I CB -0.269 37.840 38.000 0.181 0.000 1.057 181 I HN 0.173 nan 8.210 nan 0.000 0.413 182 R N 0.502 121.044 120.500 0.069 0.000 2.081 182 R HA -0.200 4.141 4.340 0.000 0.000 0.235 182 R C 2.471 178.783 176.300 0.021 0.000 1.131 182 R CA 1.986 58.113 56.100 0.045 0.000 0.960 182 R CB -0.257 30.072 30.300 0.049 0.000 0.856 182 R HN 0.215 nan 8.270 nan 0.000 0.436 183 S N 0.267 115.975 115.700 0.013 0.000 2.355 183 S HA -0.121 4.350 4.470 0.000 0.000 0.222 183 S C 1.859 176.460 174.600 0.003 0.000 1.031 183 S CA 1.126 59.327 58.200 0.001 0.000 0.993 183 S CB -0.271 62.924 63.200 -0.008 0.000 0.859 183 S HN 0.361 nan 8.310 nan 0.000 0.453 184 L N 1.119 122.347 121.223 0.009 0.000 2.131 184 L HA 0.207 4.547 4.340 0.000 0.000 0.210 184 L C 1.629 178.505 176.870 0.009 0.000 1.092 184 L CA 1.717 56.562 54.840 0.009 0.000 0.759 184 L CB -0.333 41.737 42.059 0.018 0.000 0.903 184 L HN 0.396 nan 8.230 nan 0.000 0.435 185 L N -1.759 119.472 121.223 0.013 0.000 2.693 185 L HA 0.216 4.556 4.340 0.000 0.000 0.235 185 L C 0.760 177.629 176.870 -0.001 0.000 1.127 185 L CA 0.038 54.881 54.840 0.005 0.000 0.914 185 L CB 0.013 42.078 42.059 0.008 0.000 1.193 185 L HN 0.078 nan 8.230 nan 0.000 0.502 186 S N 0.576 116.276 115.700 0.000 0.000 3.628 186 S HA -0.121 4.349 4.470 0.000 0.000 0.373 186 S C 0.299 174.895 174.600 -0.006 0.000 0.968 186 S CA -0.057 58.140 58.200 -0.005 0.000 1.215 186 S CB -1.642 61.553 63.200 -0.008 0.000 0.912 186 S HN 0.156 nan 8.310 nan 0.000 0.495 187 V N 2.706 122.619 119.914 -0.001 0.000 2.479 187 V HA 0.174 4.294 4.120 0.000 0.000 0.281 187 V C -1.296 174.786 176.094 -0.020 0.000 1.031 187 V CA -1.347 60.950 62.300 -0.005 0.000 1.038 187 V CB 0.065 31.894 31.823 0.010 0.000 0.981 187 V HN 0.253 nan 8.190 nan 0.000 0.478 188 P HA 0.066 nan 4.420 nan 0.000 0.268 188 P C 0.936 178.193 177.300 -0.071 0.000 1.208 188 P CA -0.001 63.076 63.100 -0.039 0.000 0.777 188 P CB 0.489 32.171 31.700 -0.031 0.000 0.875 189 S N 0.482 116.131 115.700 -0.084 0.000 2.442 189 S HA -0.171 4.299 4.470 0.000 0.000 0.236 189 S C 1.116 175.597 174.600 -0.199 0.000 1.007 189 S CA 1.217 59.343 58.200 -0.123 0.000 0.965 189 S CB -0.842 62.301 63.200 -0.095 0.000 0.773 189 S HN 0.597 nan 8.310 nan 0.000 0.504 190 D N 0.933 121.226 120.400 -0.180 0.000 2.340 190 D HA 0.030 4.670 4.640 0.000 0.000 0.220 190 D C 0.505 176.791 176.300 -0.024 0.000 1.039 190 D CA -0.039 53.830 54.000 -0.219 0.000 0.866 190 D CB -0.204 40.471 40.800 -0.209 0.000 0.913 190 D HN 0.400 nan 8.370 nan 0.000 0.523 191 R N -0.064 120.375 120.500 -0.102 0.000 2.664 191 R HA 0.444 4.784 4.340 0.000 0.000 0.286 191 R C -0.334 175.837 176.300 -0.216 0.000 0.967 191 R CA -0.687 55.393 56.100 -0.033 0.000 0.933 191 R CB 1.601 31.902 30.300 0.001 0.000 1.146 191 R HN 0.164 nan 8.270 nan 0.000 0.468 192 H N 2.184 121.344 119.070 0.149 0.000 2.495 192 H HA 0.306 4.862 4.556 0.000 0.000 0.348 192 H C -0.112 175.326 175.328 0.184 0.000 1.113 192 H CA -0.724 55.440 56.048 0.194 0.000 1.195 192 H CB 1.810 31.753 29.762 0.302 0.000 1.521 192 H HN 0.336 nan 8.280 nan 0.000 0.509 193 I N 4.116 124.861 120.570 0.292 0.000 2.452 193 I HA -0.103 4.067 4.170 0.000 0.000 0.287 193 I C 1.155 177.469 176.117 0.328 0.000 1.079 193 I CA 0.036 61.495 61.300 0.264 0.000 1.387 193 I CB 0.641 38.801 38.000 0.268 0.000 1.404 193 I HN 0.509 nan 8.210 nan 0.000 0.522 194 I N 4.612 125.324 120.570 0.235 0.000 2.947 194 I HA 0.117 4.287 4.170 0.000 0.000 0.263 194 I C 0.702 176.996 176.117 0.294 0.000 1.130 194 I CA 0.861 62.263 61.300 0.169 0.000 1.448 194 I CB -0.112 37.749 38.000 -0.232 0.000 1.222 194 I HN 0.588 nan 8.210 nan 0.000 0.453 195 C N -0.599 118.877 119.300 0.294 0.000 3.275 195 C HA 0.688 5.149 4.460 0.000 0.000 0.340 195 C C -0.091 175.139 174.990 0.400 0.000 1.366 195 C CA -0.218 58.998 59.018 0.331 0.000 1.227 195 C CB 0.996 28.905 27.740 0.281 0.000 1.512 195 C HN 0.557 nan 8.230 nan 0.000 0.461 199 L N 1.033 122.097 121.223 -0.265 0.000 2.464 199 L HA 0.946 5.287 4.340 0.000 0.000 0.266 199 L C 0.043 176.693 176.870 -0.367 0.000 0.965 199 L CA 1.174 55.888 54.840 -0.210 0.000 0.833 199 L CB 1.977 43.935 42.059 -0.170 0.000 1.296 199 L HN 2.195 nan 8.230 nan 0.000 0.405 200 G N 2.162 110.859 108.800 -0.172 0.000 2.321 200 G HA2 0.241 4.201 3.960 0.000 0.000 0.296 200 G HA3 0.241 4.201 3.960 0.000 0.000 0.296 200 G C -2.119 172.856 174.900 0.124 0.000 1.287 200 G CA -0.713 44.328 45.100 -0.099 0.000 0.846 200 G HN 0.350 nan 8.290 nan 0.000 0.508 201 Y N 1.579 122.078 120.300 0.333 0.000 2.327 201 Y HA 0.473 5.023 4.550 0.000 0.000 0.336 201 Y C 1.522 177.560 175.900 0.230 0.000 1.035 201 Y CA -0.478 57.761 58.100 0.232 0.000 1.165 201 Y CB 0.954 39.496 38.460 0.136 0.000 1.181 201 Y HN 0.648 nan 8.280 nan 0.000 0.494 202 R N 1.479 122.075 120.500 0.160 0.000 2.643 202 R HA 0.113 4.454 4.340 0.000 0.000 0.270 202 R C -0.387 175.904 176.300 -0.016 0.000 1.061 202 R CA -0.632 55.400 56.100 -0.113 0.000 1.107 202 R CB 0.535 30.741 30.300 -0.158 0.000 0.999 202 R HN 0.553 nan 8.270 nan 0.000 0.460 206 A N 1.931 124.746 122.820 -0.008 0.000 2.450 206 A HA 0.332 4.652 4.320 0.000 0.000 0.255 206 A C -1.358 176.231 177.584 0.008 0.000 1.096 206 A CA -0.912 51.123 52.037 -0.003 0.000 0.778 206 A CB 0.217 19.202 19.000 -0.024 0.000 1.031 206 A HN -0.017 nan 8.150 nan 0.000 0.494 207 P HA -0.203 nan 4.420 nan 0.000 0.218 207 P C 0.994 178.360 177.300 0.111 0.000 1.149 207 P CA 1.430 64.563 63.100 0.056 0.000 0.817 207 P CB 0.102 31.829 31.700 0.046 0.000 0.785 208 E N -0.236 120.023 120.200 0.098 0.000 2.409 208 E HA -0.130 4.220 4.350 0.000 0.000 0.198 208 E C 0.790 177.452 176.600 0.102 0.000 1.024 208 E CA 0.801 57.315 56.400 0.191 0.000 0.861 208 E CB -0.962 28.791 29.700 0.089 0.000 0.788 208 E HN 0.243 nan 8.360 nan 0.000 0.521 209 N N 0.880 119.565 118.700 -0.024 0.000 2.280 209 N HA 0.054 4.794 4.740 0.000 0.000 0.192 209 N C 0.184 175.620 175.510 -0.124 0.000 1.109 209 N CA 0.059 53.025 53.050 -0.139 0.000 0.855 209 N CB 0.295 38.689 38.487 -0.155 0.000 0.974 209 N HN 0.197 nan 8.380 nan 0.000 0.482 210 N N 0.391 119.080 118.700 -0.018 0.000 2.338 210 N HA 0.094 4.834 4.740 0.000 0.000 0.251 210 N C -0.716 174.851 175.510 0.095 0.000 1.199 210 N CA -0.122 52.934 53.050 0.010 0.000 0.879 210 N CB 0.642 39.149 38.487 0.032 0.000 1.159 210 N HN 0.163 nan 8.380 nan 0.000 0.514 211 F N -0.201 119.731 119.950 -0.031 0.000 2.594 211 F HA 0.689 5.216 4.527 0.000 0.000 0.335 211 F C -0.236 175.550 175.800 -0.024 0.000 1.058 211 F CA -0.971 57.015 58.000 -0.024 0.000 0.981 211 F CB 0.884 39.871 39.000 -0.021 0.000 1.289 211 F HN -0.323 nan 8.300 nan 0.000 0.490 212 E N 0.798 121.054 120.200 0.092 0.000 2.207 212 E HA 0.355 4.705 4.350 0.000 0.000 0.270 212 E C -0.785 175.864 176.600 0.082 0.000 0.927 212 E CA -0.713 55.683 56.400 -0.006 0.000 0.799 212 E CB 1.789 31.511 29.700 0.037 0.000 1.172 212 E HN 0.766 nan 8.360 nan 0.000 0.404 213 T N -1.188 113.362 114.554 -0.006 0.000 2.895 213 T HA 0.494 4.844 4.350 0.000 0.000 0.283 213 T C 0.259 174.980 174.700 0.035 0.000 1.014 213 T CA -0.896 61.234 62.100 0.050 0.000 1.037 213 T CB 1.593 70.472 68.868 0.019 0.000 1.006 213 T HN 0.201 nan 8.240 nan 0.000 0.468 214 E N 1.178 121.406 120.200 0.046 0.000 2.349 214 E HA 0.452 4.802 4.350 0.000 0.000 0.262 214 E C -0.071 176.542 176.600 0.021 0.000 1.088 214 E CA -0.923 55.498 56.400 0.034 0.000 0.899 214 E CB 0.636 30.357 29.700 0.036 0.000 1.044 214 E HN 0.331 nan 8.360 nan 0.000 0.420 215 R N 1.264 121.776 120.500 0.020 0.000 2.771 215 R HA 0.256 4.596 4.340 0.000 0.000 0.274 215 R C -0.715 175.607 176.300 0.037 0.000 0.987 215 R CA -0.863 55.241 56.100 0.006 0.000 0.908 215 R CB 1.190 31.485 30.300 -0.009 0.000 1.213 215 R HN 0.480 nan 8.270 nan 0.000 0.468 216 E N 3.044 123.263 120.200 0.032 0.000 2.413 216 E HA 0.136 4.486 4.350 0.000 0.000 0.263 216 E C -1.963 174.774 176.600 0.229 0.000 1.015 216 E CA -1.623 54.845 56.400 0.113 0.000 0.916 216 E CB 0.076 29.859 29.700 0.138 0.000 0.947 216 E HN 0.189 nan 8.360 nan 0.000 0.440 217 P HA -0.022 nan 4.420 nan 0.000 0.269 217 P C 1.504 178.938 177.300 0.225 0.000 1.215 217 P CA -0.010 63.198 63.100 0.180 0.000 0.780 217 P CB 0.450 32.208 31.700 0.096 0.000 0.898 218 I N -0.208 120.420 120.570 0.096 0.000 2.145 218 I HA -0.280 3.890 4.170 0.000 0.000 0.244 218 I C 0.939 176.860 176.117 -0.326 0.000 1.075 218 I CA 2.086 63.214 61.300 -0.288 0.000 1.332 218 I CB -1.291 36.628 38.000 -0.135 0.000 1.033 218 I HN 0.213 nan 8.210 nan 0.000 0.410 219 D N 1.378 121.738 120.400 -0.067 0.000 2.378 219 D HA -0.106 4.534 4.640 0.000 0.000 0.222 219 D C 1.418 177.711 176.300 -0.011 0.000 0.980 219 D CA 0.753 54.746 54.000 -0.013 0.000 0.907 219 D CB -0.317 40.504 40.800 0.034 0.000 0.899 219 D HN 0.514 nan 8.370 nan 0.000 0.527 220 N N 0.049 118.768 118.700 0.031 0.000 2.422 220 N HA -0.011 4.730 4.740 0.000 0.000 0.181 220 N C 0.939 176.556 175.510 0.178 0.000 1.080 220 N CA 0.189 53.296 53.050 0.095 0.000 0.893 220 N CB 0.131 38.699 38.487 0.135 0.000 0.973 220 N HN 0.383 nan 8.380 nan 0.000 0.456 221 F N -2.514 117.444 119.950 0.013 0.000 2.838 221 F HA 0.517 5.044 4.527 0.000 0.000 0.329 221 F C -0.591 175.197 175.800 -0.020 0.000 1.116 221 F CA -0.556 57.446 58.000 0.005 0.000 1.155 221 F CB 0.306 39.315 39.000 0.014 0.000 1.106 221 F HN -0.353 nan 8.300 nan 0.000 0.538 222 V N 1.441 121.145 119.914 -0.351 0.000 2.686 222 V HA 0.313 4.433 4.120 0.000 0.000 0.306 222 V C -1.256 174.696 176.094 -0.236 0.000 1.065 222 V CA -0.707 61.343 62.300 -0.416 0.000 0.894 222 V CB 1.740 33.123 31.823 -0.733 0.000 1.004 222 V HN 0.405 nan 8.190 nan 0.000 0.424 223 H N 4.317 123.190 119.070 -0.329 0.000 2.551 223 H HA 0.549 5.105 4.556 0.000 0.000 0.321 223 H C -1.481 173.688 175.328 -0.265 0.000 1.028 223 H CA -0.739 55.201 56.048 -0.179 0.000 1.215 223 H CB 0.872 30.584 29.762 -0.082 0.000 1.414 223 H HN 0.542 nan 8.280 nan 0.000 0.480 224 F N 6.164 126.112 119.950 -0.005 0.000 2.411 224 F HA 0.329 4.856 4.527 0.000 0.000 0.350 224 F C 0.066 175.732 175.800 -0.224 0.000 1.114 224 F CA -0.476 57.461 58.000 -0.106 0.000 1.135 224 F CB 0.746 39.719 39.000 -0.045 0.000 1.120 224 F HN 0.329 nan 8.300 nan 0.000 0.495 225 I N 4.211 124.723 120.570 -0.096 0.000 2.498 225 I HA 0.338 4.508 4.170 0.000 0.000 0.290 225 I C 0.235 176.343 176.117 -0.016 0.000 1.032 225 I CA -0.667 60.556 61.300 -0.129 0.000 1.073 225 I CB 2.293 40.144 38.000 -0.248 0.000 1.251 225 I HN 0.676 nan 8.210 nan 0.000 0.426 226 K N 1.540 121.947 120.400 0.011 0.000 2.544 226 K HA 0.318 4.638 4.320 0.000 0.000 0.213 226 K C 0.112 176.739 176.600 0.045 0.000 1.392 226 K CA -0.071 56.233 56.287 0.028 0.000 0.980 226 K CB 0.729 33.246 32.500 0.028 0.000 1.177 226 K HN 0.409 nan 8.250 nan 0.000 0.570 227 S N 0.988 116.716 115.700 0.047 0.000 2.541 227 S HA 0.355 4.825 4.470 0.000 0.000 0.283 227 S C -1.667 173.005 174.600 0.120 0.000 1.196 227 S CA -0.558 57.679 58.200 0.061 0.000 1.062 227 S CB 0.579 63.795 63.200 0.027 0.000 1.009 227 S HN 0.316 nan 8.310 nan 0.000 0.502 228 Y N 3.396 123.693 120.300 -0.005 0.000 2.329 228 Y HA 0.536 5.087 4.550 0.000 0.000 0.328 228 Y C -2.353 173.546 175.900 -0.001 0.000 0.992 228 Y CA -1.999 56.099 58.100 -0.003 0.000 1.151 228 Y CB 0.270 38.727 38.460 -0.005 0.000 1.150 228 Y HN 0.549 nan 8.280 nan 0.000 0.450 229 P HA 0.000 nan 4.420 nan 0.000 0.216 229 P CA 0.000 62.728 63.100 -0.620 0.000 0.800 229 P CB 0.000 31.362 31.700 -0.563 0.000 0.726