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 2r2h_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLVESGGG LVQSGGSLRL ScATSGFTFT DYYMSWVRQP PGKALEWLGF DATA SEQUENCE IGYTTEYSPS VKGRFTISRD NSQSILYLQM NLRAEDSATY YcARDHDGYY DATA SEQUENCE WGQGTLVTVS AAKTTPPSVY PLAPXXXXXX XSMVTLGcLV KGYFPEPVTV DATA SEQUENCE TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSTWPSET VTcNVAHPAS DATA SEQUENCE STKVDKKIVP 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.538 176.600 -0.103 0.000 1.382 1 E CA 0.000 56.363 56.400 -0.061 0.000 0.976 1 E CB 0.000 29.673 29.700 -0.044 0.000 0.812 2 V N 4.205 123.984 119.914 -0.224 0.000 2.530 2 V HA 0.289 4.406 4.120 -0.005 0.000 0.282 2 V C 0.117 176.089 176.094 -0.203 0.000 1.048 2 V CA 0.195 62.322 62.300 -0.289 0.000 0.997 2 V CB 1.000 32.299 31.823 -0.874 0.000 0.987 2 V HN 0.540 nan 8.190 nan 0.000 0.477 3 K N 6.091 126.446 120.400 -0.075 0.000 2.397 3 K HA 0.723 5.040 4.320 -0.005 0.000 0.253 3 K C -1.823 174.791 176.600 0.024 0.000 0.932 3 K CA -0.762 55.505 56.287 -0.033 0.000 0.795 3 K CB 1.842 34.318 32.500 -0.040 0.000 1.159 3 K HN 0.598 nan 8.250 nan 0.000 0.424 4 L N 3.591 124.843 121.223 0.048 0.000 2.376 4 L HA 0.512 4.850 4.340 -0.005 0.000 0.275 4 L C -1.114 175.788 176.870 0.054 0.000 0.987 4 L CA -1.294 53.581 54.840 0.059 0.000 0.828 4 L CB 2.021 44.132 42.059 0.086 0.000 1.249 4 L HN 0.375 nan 8.230 nan 0.000 0.409 5 V N 1.913 121.842 119.914 0.025 0.000 2.409 5 V HA 0.328 4.445 4.120 -0.005 0.000 0.290 5 V C -0.264 175.860 176.094 0.050 0.000 1.017 5 V CA -0.711 61.612 62.300 0.039 0.000 0.841 5 V CB 1.754 33.585 31.823 0.013 0.000 1.003 5 V HN 0.664 nan 8.190 nan 0.000 0.426 6 E N 2.124 122.382 120.200 0.096 0.000 2.349 6 E HA 0.732 5.079 4.350 -0.005 0.000 0.265 6 E C -0.259 176.400 176.600 0.098 0.000 1.064 6 E CA -0.002 56.486 56.400 0.147 0.000 0.886 6 E CB 1.288 31.123 29.700 0.225 0.000 1.036 6 E HN 0.726 nan 8.360 nan 0.000 0.413 7 S N -0.192 115.568 115.700 0.100 0.000 2.607 7 S HA 0.716 5.183 4.470 -0.005 0.000 0.273 7 S C 0.346 174.967 174.600 0.036 0.000 1.148 7 S CA -0.412 57.817 58.200 0.049 0.000 0.833 7 S CB 1.917 65.136 63.200 0.031 0.000 1.130 7 S HN 0.766 nan 8.310 nan 0.000 0.470 8 G N 0.081 108.877 108.800 -0.006 0.000 2.211 8 G HA2 -0.055 3.902 3.960 -0.005 0.000 0.201 8 G HA3 -0.055 3.902 3.960 -0.005 0.000 0.201 8 G C 0.375 175.227 174.900 -0.081 0.000 0.997 8 G CA -0.192 44.883 45.100 -0.041 0.000 0.652 8 G HN 1.125 nan 8.290 nan 0.000 0.500 9 G N -0.323 108.436 108.800 -0.069 0.000 2.572 9 G HA2 0.783 4.741 3.960 -0.005 0.000 0.261 9 G HA3 0.783 4.741 3.960 -0.005 0.000 0.261 9 G C 0.594 175.447 174.900 -0.079 0.000 1.197 9 G CA 0.899 45.948 45.100 -0.086 0.000 0.870 9 G HN 1.669 nan 8.290 nan 0.000 0.548 10 G N -0.969 107.783 108.800 -0.079 0.000 2.404 10 G HA2 0.443 4.400 3.960 -0.005 0.000 0.253 10 G HA3 0.443 4.400 3.960 -0.005 0.000 0.253 10 G C -1.732 173.135 174.900 -0.055 0.000 1.253 10 G CA -0.409 44.645 45.100 -0.076 0.000 0.917 10 G HN 1.208 nan 8.290 nan 0.000 0.480 11 L N 0.584 121.787 121.223 -0.034 0.000 2.289 11 L HA 0.883 5.220 4.340 -0.005 0.000 0.285 11 L C -0.259 176.623 176.870 0.020 0.000 1.049 11 L CA -0.814 54.035 54.840 0.015 0.000 0.804 11 L CB 1.344 43.440 42.059 0.062 0.000 1.195 11 L HN 1.038 nan 8.230 nan 0.000 0.428 12 V N 5.224 125.159 119.914 0.034 0.000 2.932 12 V HA 0.446 4.563 4.120 -0.005 0.000 0.307 12 V C -0.623 175.497 176.094 0.043 0.000 1.147 12 V CA -0.567 61.744 62.300 0.018 0.000 0.951 12 V CB 2.359 34.167 31.823 -0.025 0.000 1.031 12 V HN 0.911 nan 8.190 nan 0.000 0.426 13 Q N 2.015 121.835 119.800 0.035 0.000 2.354 13 Q HA 0.352 4.689 4.340 -0.005 0.000 0.244 13 Q C 0.170 176.190 176.000 0.032 0.000 0.969 13 Q CA -0.047 55.780 55.803 0.039 0.000 0.885 13 Q CB 1.265 30.020 28.738 0.028 0.000 1.241 13 Q HN 0.810 nan 8.270 nan 0.000 0.461 14 S N 0.012 115.734 115.700 0.038 0.000 2.546 14 S HA 0.242 4.710 4.470 -0.005 0.000 0.290 14 S C 0.990 175.603 174.600 0.023 0.000 1.290 14 S CA 1.058 59.279 58.200 0.035 0.000 1.069 14 S CB -0.265 62.956 63.200 0.035 0.000 0.846 14 S HN 0.872 nan 8.310 nan 0.000 0.495 15 G N 3.167 111.981 108.800 0.023 0.000 2.213 15 G HA2 -0.170 3.787 3.960 -0.005 0.000 0.236 15 G HA3 -0.170 3.787 3.960 -0.005 0.000 0.236 15 G C 0.541 175.444 174.900 0.005 0.000 0.991 15 G CA 0.124 45.233 45.100 0.014 0.000 0.629 15 G HN 1.201 nan 8.290 nan 0.000 0.517 16 G N -0.409 108.391 108.800 0.001 0.000 2.563 16 G HA2 0.606 4.564 3.960 -0.005 0.000 0.283 16 G HA3 0.606 4.564 3.960 -0.005 0.000 0.283 16 G C -0.055 174.825 174.900 -0.033 0.000 1.309 16 G CA 0.743 45.834 45.100 -0.016 0.000 1.022 16 G HN 0.927 nan 8.290 nan 0.000 0.501 17 S N -1.575 114.090 115.700 -0.058 0.000 2.599 17 S HA 0.714 5.181 4.470 -0.005 0.000 0.287 17 S C -1.456 173.067 174.600 -0.129 0.000 1.105 17 S CA -0.374 57.768 58.200 -0.096 0.000 0.899 17 S CB 1.859 65.007 63.200 -0.087 0.000 1.100 17 S HN 0.649 nan 8.310 nan 0.000 0.482 18 L N 1.900 123.006 121.223 -0.195 0.000 2.549 18 L HA 0.581 4.918 4.340 -0.005 0.000 0.259 18 L C -1.199 175.499 176.870 -0.287 0.000 0.934 18 L CA -0.257 54.452 54.840 -0.219 0.000 0.865 18 L CB 1.923 43.838 42.059 -0.240 0.000 1.352 18 L HN 0.722 nan 8.230 nan 0.000 0.410 19 R N 4.399 124.764 120.500 -0.225 0.000 2.437 19 R HA 0.780 5.117 4.340 -0.005 0.000 0.310 19 R C -1.531 174.664 176.300 -0.175 0.000 0.955 19 R CA -0.605 55.364 56.100 -0.220 0.000 0.851 19 R CB 1.061 31.270 30.300 -0.151 0.000 1.161 19 R HN 0.749 nan 8.270 nan 0.000 0.446 20 L N 2.601 123.674 121.223 -0.250 0.000 2.375 20 L HA 0.542 4.879 4.340 -0.005 0.000 0.268 20 L C 0.134 177.065 176.870 0.101 0.000 1.058 20 L CA -0.722 54.022 54.840 -0.159 0.000 0.803 20 L CB 1.842 43.650 42.059 -0.418 0.000 1.212 20 L HN 0.757 nan 8.230 nan 0.000 0.451 21 S N -0.118 115.701 115.700 0.199 0.000 2.632 21 S HA 0.629 5.096 4.470 -0.005 0.000 0.289 21 S C -0.993 173.742 174.600 0.226 0.000 1.115 21 S CA -0.824 57.487 58.200 0.185 0.000 0.889 21 S CB 2.016 65.253 63.200 0.062 0.000 1.116 21 S HN 0.737 nan 8.310 nan 0.000 0.486 22 c N 2.164 120.795 118.600 0.052 0.000 2.571 22 c HA 0.800 5.367 4.570 -0.005 0.000 0.343 22 c C 0.101 174.110 174.090 -0.134 0.000 1.082 22 c CA -0.024 56.296 56.329 -0.015 0.000 1.339 22 c CB -0.503 41.908 42.510 -0.164 0.000 1.893 22 c HN 1.219 nan 8.230 nan 0.000 0.445 23 A N 4.860 127.611 122.820 -0.115 0.000 2.301 23 A HA 0.798 5.115 4.320 -0.005 0.000 0.298 23 A C 0.422 177.916 177.584 -0.150 0.000 1.185 23 A CA 0.214 52.148 52.037 -0.171 0.000 0.830 23 A CB 0.560 19.485 19.000 -0.124 0.000 1.112 23 A HN 1.351 nan 8.150 nan 0.000 0.508 24 T N -0.424 113.984 114.554 -0.244 0.000 2.924 24 T HA 0.849 5.196 4.350 -0.005 0.000 0.291 24 T C -0.297 174.219 174.700 -0.306 0.000 1.045 24 T CA 0.023 62.004 62.100 -0.197 0.000 1.015 24 T CB 1.539 70.341 68.868 -0.111 0.000 1.103 24 T HN 1.815 nan 8.240 nan 0.000 0.496 25 S N -0.604 114.941 115.700 -0.258 0.000 2.567 25 S HA 0.717 5.185 4.470 -0.005 0.000 0.270 25 S C 0.578 175.065 174.600 -0.187 0.000 1.152 25 S CA -0.170 57.867 58.200 -0.272 0.000 0.835 25 S CB 0.985 64.083 63.200 -0.169 0.000 1.115 25 S HN 2.477 nan 8.310 nan 0.000 0.459 26 G N 0.149 108.856 108.800 -0.156 0.000 2.159 26 G HA2 0.000 3.957 3.960 -0.005 0.000 0.227 26 G HA3 0.000 3.957 3.960 -0.005 0.000 0.227 26 G C -0.255 174.710 174.900 0.109 0.000 0.986 26 G CA 0.389 45.473 45.100 -0.026 0.000 0.651 26 G HN 2.042 nan 8.290 nan 0.000 0.523 27 F N -1.997 117.937 119.950 -0.027 0.000 2.713 27 F HA 0.707 5.231 4.527 -0.005 0.000 0.311 27 F C -0.022 175.856 175.800 0.131 0.000 1.141 27 F CA -0.919 57.102 58.000 0.035 0.000 0.939 27 F CB 0.504 39.470 39.000 -0.056 0.000 1.325 27 F HN -0.014 nan 8.300 nan 0.000 0.453 28 T N 3.506 118.286 114.554 0.377 0.000 3.121 28 T HA 0.020 4.368 4.350 -0.005 0.000 0.256 28 T C 0.864 175.851 174.700 0.479 0.000 0.942 28 T CA 0.187 62.476 62.100 0.315 0.000 1.158 28 T CB -0.787 68.240 68.868 0.265 0.000 0.963 28 T HN 0.592 nan 8.240 nan 0.000 0.660 29 F N 3.708 123.672 119.950 0.024 0.000 2.087 29 F HA -0.272 4.252 4.527 -0.005 0.000 0.299 29 F C 2.613 178.607 175.800 0.323 0.000 1.100 29 F CA 2.334 60.402 58.000 0.114 0.000 1.226 29 F CB -0.694 38.217 39.000 -0.149 0.000 0.983 29 F HN 0.570 nan 8.300 nan 0.000 0.479 30 T N -2.965 111.742 114.554 0.255 0.000 2.962 30 T HA -0.142 4.205 4.350 -0.005 0.000 0.270 30 T C 1.463 176.211 174.700 0.081 0.000 1.088 30 T CA 1.257 63.465 62.100 0.181 0.000 1.127 30 T CB -0.610 68.411 68.868 0.255 0.000 0.883 30 T HN 0.227 nan 8.240 nan 0.000 0.493 31 D N 0.290 120.753 120.400 0.105 0.000 2.350 31 D HA 0.069 4.706 4.640 -0.005 0.000 0.216 31 D C -0.369 175.765 176.300 -0.277 0.000 0.968 31 D CA 0.715 54.658 54.000 -0.095 0.000 0.894 31 D CB -0.139 40.574 40.800 -0.146 0.000 0.909 31 D HN 0.544 nan 8.370 nan 0.000 0.520 32 Y N -0.542 119.771 120.300 0.020 0.000 2.393 32 Y HA 0.248 4.796 4.550 -0.005 0.000 0.341 32 Y C 0.111 176.021 175.900 0.017 0.000 0.988 32 Y CA -1.302 56.804 58.100 0.009 0.000 1.078 32 Y CB 0.860 39.319 38.460 -0.001 0.000 1.203 32 Y HN -0.215 nan 8.280 nan 0.000 0.453 33 Y N 2.793 123.042 120.300 -0.084 0.000 2.457 33 Y HA 0.192 4.739 4.550 -0.005 0.000 0.341 33 Y C 0.184 176.049 175.900 -0.057 0.000 1.240 33 Y CA -0.659 57.354 58.100 -0.145 0.000 1.437 33 Y CB 0.369 38.651 38.460 -0.297 0.000 1.328 33 Y HN 0.331 nan 8.280 nan 0.000 0.588 34 M N 1.463 121.130 119.600 0.112 0.000 2.327 34 M HA 0.321 4.799 4.480 -0.005 0.000 0.298 34 M C -0.610 175.752 176.300 0.103 0.000 1.065 34 M CA -0.695 54.632 55.300 0.045 0.000 0.916 34 M CB 2.046 34.639 32.600 -0.010 0.000 1.630 34 M HN 0.477 nan 8.290 nan 0.000 0.442 35 S N 1.281 117.002 115.700 0.035 0.000 2.593 35 S HA 0.691 5.158 4.470 -0.005 0.000 0.297 35 S C -1.431 173.078 174.600 -0.153 0.000 1.112 35 S CA -0.529 57.746 58.200 0.125 0.000 1.043 35 S CB 1.231 64.654 63.200 0.371 0.000 1.054 35 S HN 0.577 nan 8.310 nan 0.000 0.516 36 W N 1.131 122.434 121.300 0.005 0.000 2.573 36 W HA 0.670 5.327 4.660 -0.005 0.000 0.326 36 W C -0.907 175.615 176.519 0.005 0.000 1.049 36 W CA -0.497 56.878 57.345 0.050 0.000 1.220 36 W CB 1.252 30.774 29.460 0.103 0.000 1.373 36 W HN 0.271 nan 8.180 nan 0.000 0.507 37 V N 3.667 123.830 119.914 0.415 0.000 2.789 37 V HA 0.601 4.718 4.120 -0.005 0.000 0.311 37 V C -0.247 176.065 176.094 0.364 0.000 1.073 37 V CA -1.325 61.197 62.300 0.371 0.000 0.921 37 V CB 1.896 33.998 31.823 0.465 0.000 1.009 37 V HN 0.621 nan 8.190 nan 0.000 0.426 38 R N 2.736 123.328 120.500 0.152 0.000 2.919 38 R HA 0.856 5.193 4.340 -0.005 0.000 0.260 38 R C -1.024 175.294 176.300 0.030 0.000 1.067 38 R CA -0.957 55.058 56.100 -0.141 0.000 1.003 38 R CB 2.195 32.066 30.300 -0.715 0.000 1.192 38 R HN 0.625 nan 8.270 nan 0.000 0.488 39 Q N 1.256 121.036 119.800 -0.034 0.000 2.483 39 Q HA 0.356 4.693 4.340 -0.005 0.000 0.245 39 Q C -2.666 173.343 176.000 0.016 0.000 0.902 39 Q CA -2.090 53.753 55.803 0.067 0.000 0.767 39 Q CB 2.496 31.358 28.738 0.207 0.000 1.341 39 Q HN 0.458 nan 8.270 nan 0.000 0.453 40 P HA 0.133 nan 4.420 nan 0.000 0.269 40 P C -2.574 174.757 177.300 0.052 0.000 1.209 40 P CA -1.014 62.109 63.100 0.040 0.000 0.776 40 P CB 0.037 31.767 31.700 0.050 0.000 0.876 41 P HA 0.023 nan 4.420 nan 0.000 0.263 41 P C 1.056 178.392 177.300 0.061 0.000 1.195 41 P CA 1.443 64.578 63.100 0.059 0.000 0.762 41 P CB -0.108 31.632 31.700 0.067 0.000 0.799 42 G N 2.197 111.031 108.800 0.057 0.000 2.205 42 G HA2 -0.275 3.682 3.960 -0.005 0.000 0.261 42 G HA3 -0.275 3.682 3.960 -0.005 0.000 0.261 42 G C 0.240 175.168 174.900 0.047 0.000 0.980 42 G CA 0.217 45.347 45.100 0.051 0.000 0.632 42 G HN 0.529 nan 8.290 nan 0.000 0.533 43 K N 0.208 120.639 120.400 0.051 0.000 2.393 43 K HA 0.805 5.122 4.320 -0.005 0.000 0.241 43 K C 0.667 177.299 176.600 0.053 0.000 1.055 43 K CA -0.351 55.966 56.287 0.049 0.000 0.951 43 K CB 1.215 33.746 32.500 0.051 0.000 1.285 43 K HN 0.462 nan 8.250 nan 0.000 0.500 44 A N 0.846 123.698 122.820 0.054 0.000 2.332 44 A HA 0.316 4.633 4.320 -0.005 0.000 0.258 44 A C -0.097 177.537 177.584 0.084 0.000 1.087 44 A CA -0.499 51.573 52.037 0.059 0.000 0.802 44 A CB -0.127 18.906 19.000 0.054 0.000 1.042 44 A HN 0.570 nan 8.150 nan 0.000 0.489 45 L N 0.869 122.151 121.223 0.098 0.000 2.490 45 L HA 0.202 4.539 4.340 -0.005 0.000 0.274 45 L C 0.741 177.716 176.870 0.175 0.000 1.201 45 L CA 0.454 55.389 54.840 0.158 0.000 0.869 45 L CB 0.236 42.398 42.059 0.171 0.000 1.123 45 L HN 0.809 nan 8.230 nan 0.000 0.484 46 E N 2.774 123.093 120.200 0.199 0.000 2.218 46 E HA 0.125 4.472 4.350 -0.005 0.000 0.263 46 E C -1.500 175.266 176.600 0.276 0.000 0.879 46 E CA -0.812 55.711 56.400 0.205 0.000 0.762 46 E CB 1.169 30.947 29.700 0.130 0.000 1.166 46 E HN 0.481 nan 8.360 nan 0.000 0.415 47 W N 6.272 127.654 121.300 0.137 0.000 2.216 47 W HA 0.180 4.837 4.660 -0.005 0.000 0.326 47 W C -0.320 176.288 176.519 0.148 0.000 1.319 47 W CA 0.009 57.443 57.345 0.149 0.000 1.213 47 W CB 0.593 30.117 29.460 0.106 0.000 1.171 47 W HN 0.670 nan 8.180 nan 0.000 0.557 48 L N 4.909 125.804 121.223 -0.546 0.000 2.467 48 L HA 0.530 4.868 4.340 -0.005 0.000 0.213 48 L C 1.147 177.488 176.870 -0.881 0.000 1.053 48 L CA 0.460 55.059 54.840 -0.402 0.000 0.847 48 L CB -0.344 41.740 42.059 0.041 0.000 1.075 48 L HN 0.618 nan 8.230 nan 0.000 0.479 49 G N -0.086 107.744 108.800 -1.618 0.000 2.377 49 G HA2 0.393 4.350 3.960 -0.005 0.000 0.297 49 G HA3 0.393 4.350 3.960 -0.005 0.000 0.297 49 G C -1.904 172.681 174.900 -0.524 0.000 1.547 49 G CA -0.531 43.882 45.100 -1.146 0.000 0.833 49 G HN -0.099 nan 8.290 nan 0.000 0.583 50 F N -0.378 119.500 119.950 -0.120 0.000 2.629 50 F HA 0.925 5.450 4.527 -0.005 0.000 0.316 50 F C -0.945 174.853 175.800 -0.004 0.000 1.081 50 F CA -2.741 55.333 58.000 0.124 0.000 0.954 50 F CB 1.432 40.684 39.000 0.420 0.000 1.337 50 F HN 0.651 nan 8.300 nan 0.000 0.474 51 I N 0.378 121.180 120.570 0.387 0.000 2.892 51 I HA 0.574 4.741 4.170 -0.005 0.000 0.306 51 I C 1.220 177.274 176.117 -0.105 0.000 1.078 51 I CA -0.706 60.703 61.300 0.182 0.000 1.032 51 I CB 2.222 40.328 38.000 0.177 0.000 1.229 51 I HN 1.054 nan 8.210 nan 0.000 0.435 52 G N 4.616 113.239 108.800 -0.295 0.000 2.798 52 G HA2 -0.340 3.617 3.960 -0.005 0.000 0.353 52 G HA3 -0.340 3.617 3.960 -0.005 0.000 0.353 52 G C 0.385 175.244 174.900 -0.068 0.000 0.847 52 G CA 1.360 46.352 45.100 -0.181 0.000 0.674 52 G HN 0.843 nan 8.290 nan 0.000 0.583 53 Y N -1.332 118.911 120.300 -0.095 0.000 3.491 53 Y HA -0.270 4.278 4.550 -0.005 0.000 0.215 53 Y C 1.680 177.556 175.900 -0.040 0.000 1.219 53 Y CA 0.840 58.889 58.100 -0.085 0.000 1.485 53 Y CB -2.818 35.628 38.460 -0.024 0.000 1.450 53 Y HN 0.673 nan 8.280 nan 0.000 0.603 54 T N -2.245 112.335 114.554 0.043 0.000 2.849 54 T HA 0.654 5.001 4.350 -0.005 0.000 0.284 54 T C 0.585 175.351 174.700 0.110 0.000 1.004 54 T CA -0.176 61.972 62.100 0.080 0.000 1.021 54 T CB 2.289 71.191 68.868 0.057 0.000 1.013 54 T HN 0.408 nan 8.240 nan 0.000 0.527 55 T N -0.656 113.975 114.554 0.129 0.000 2.932 55 T HA 0.743 5.090 4.350 -0.005 0.000 0.289 55 T C -1.075 173.606 174.700 -0.031 0.000 1.039 55 T CA -1.011 61.129 62.100 0.066 0.000 1.024 55 T CB 1.909 70.785 68.868 0.013 0.000 1.090 55 T HN 0.692 nan 8.240 nan 0.000 0.496 56 E N 0.442 120.451 120.200 -0.320 0.000 2.408 56 E HA 0.481 4.829 4.350 -0.005 0.000 0.275 56 E C -1.621 174.510 176.600 -0.781 0.000 0.935 56 E CA -0.614 55.547 56.400 -0.399 0.000 0.775 56 E CB 2.368 31.854 29.700 -0.356 0.000 1.277 56 E HN 0.773 nan 8.360 nan 0.000 0.455 57 Y N -0.446 119.819 120.300 -0.057 0.000 2.553 57 Y HA 0.256 4.803 4.550 -0.005 0.000 0.347 57 Y C 0.646 176.541 175.900 -0.007 0.000 1.019 57 Y CA -1.008 57.010 58.100 -0.137 0.000 1.032 57 Y CB 1.808 40.219 38.460 -0.082 0.000 1.284 57 Y HN 0.449 nan 8.280 nan 0.000 0.466 58 S N 1.348 117.096 115.700 0.081 0.000 2.573 58 S HA 0.114 4.581 4.470 -0.005 0.000 0.277 58 S C -2.075 172.587 174.600 0.104 0.000 1.346 58 S CA -0.856 57.461 58.200 0.195 0.000 1.034 58 S CB 1.013 64.325 63.200 0.187 0.000 0.879 58 S HN 0.488 nan 8.310 nan 0.000 0.528 59 P HA -0.075 nan 4.420 nan 0.000 0.222 59 P C 1.668 178.958 177.300 -0.016 0.000 1.147 59 P CA 1.322 64.443 63.100 0.036 0.000 0.790 59 P CB -0.305 31.418 31.700 0.038 0.000 0.780 60 S N -0.705 114.982 115.700 -0.022 0.000 2.419 60 S HA -0.112 4.356 4.470 -0.005 0.000 0.233 60 S C 1.655 176.134 174.600 -0.203 0.000 1.016 60 S CA 1.638 59.790 58.200 -0.080 0.000 0.974 60 S CB -1.451 61.718 63.200 -0.052 0.000 0.786 60 S HN 0.199 nan 8.310 nan 0.000 0.492 61 V N -3.169 116.597 119.914 -0.247 0.000 3.451 61 V HA 0.439 4.556 4.120 -0.005 0.000 0.288 61 V C 0.440 176.327 176.094 -0.345 0.000 1.502 61 V CA -0.557 61.447 62.300 -0.493 0.000 1.026 61 V CB -0.658 30.639 31.823 -0.877 0.000 0.840 61 V HN 0.278 nan 8.190 nan 0.000 0.437 62 K N 1.591 121.880 120.400 -0.185 0.000 2.504 62 K HA 0.301 4.618 4.320 -0.005 0.000 0.278 62 K C 1.362 177.838 176.600 -0.205 0.000 1.025 62 K CA 1.500 57.669 56.287 -0.196 0.000 1.093 62 K CB 0.048 32.535 32.500 -0.021 0.000 0.873 62 K HN 0.902 nan 8.250 nan 0.000 0.483 63 G N 3.588 112.232 108.800 -0.259 0.000 2.268 63 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.240 63 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.240 63 G C 0.941 175.762 174.900 -0.132 0.000 1.010 63 G CA 0.474 45.478 45.100 -0.159 0.000 0.618 63 G HN 0.693 nan 8.290 nan 0.000 0.516 64 R N -1.392 119.022 120.500 -0.143 0.000 2.310 64 R HA 0.462 4.799 4.340 -0.005 0.000 0.199 64 R C -0.055 176.383 176.300 0.229 0.000 0.891 64 R CA 0.012 56.105 56.100 -0.012 0.000 1.060 64 R CB 0.317 30.574 30.300 -0.071 0.000 1.188 64 R HN 0.166 nan 8.270 nan 0.000 0.607 65 F N 0.532 120.337 119.950 -0.242 0.000 2.450 65 F HA 0.447 4.971 4.527 -0.005 0.000 0.332 65 F C -0.153 175.455 175.800 -0.321 0.000 1.093 65 F CA -0.953 56.915 58.000 -0.220 0.000 1.003 65 F CB 2.100 41.026 39.000 -0.125 0.000 1.151 65 F HN -0.262 nan 8.300 nan 0.000 0.474 66 T N 4.406 118.977 114.554 0.028 0.000 2.841 66 T HA 0.602 4.949 4.350 -0.005 0.000 0.285 66 T C -0.214 174.618 174.700 0.220 0.000 0.991 66 T CA -0.399 61.766 62.100 0.108 0.000 0.966 66 T CB 1.197 70.086 68.868 0.035 0.000 0.962 66 T HN 0.244 nan 8.240 nan 0.000 0.438 67 I N 3.408 124.232 120.570 0.425 0.000 2.359 67 I HA 0.505 4.672 4.170 -0.005 0.000 0.294 67 I C 0.616 176.920 176.117 0.311 0.000 0.987 67 I CA -0.327 61.191 61.300 0.362 0.000 1.225 67 I CB 1.357 39.591 38.000 0.389 0.000 1.366 67 I HN 0.708 nan 8.210 nan 0.000 0.466 68 S N 6.451 122.350 115.700 0.331 0.000 2.704 68 S HA 0.843 5.311 4.470 -0.005 0.000 0.296 68 S C -0.738 174.086 174.600 0.373 0.000 1.138 68 S CA -1.055 57.320 58.200 0.292 0.000 0.875 68 S CB 2.419 65.745 63.200 0.211 0.000 1.151 68 S HN 0.743 nan 8.310 nan 0.000 0.500 69 R N -0.168 120.505 120.500 0.289 0.000 2.698 69 R HA 0.599 4.936 4.340 -0.005 0.000 0.275 69 R C -2.177 174.262 176.300 0.232 0.000 1.001 69 R CA -0.682 55.605 56.100 0.310 0.000 0.896 69 R CB 1.376 31.849 30.300 0.287 0.000 1.218 69 R HN 0.583 nan 8.270 nan 0.000 0.462 70 D N 1.605 122.144 120.400 0.231 0.000 2.454 70 D HA 0.194 4.831 4.640 -0.005 0.000 0.225 70 D C -0.379 175.967 176.300 0.076 0.000 1.081 70 D CA -0.502 53.574 54.000 0.127 0.000 0.864 70 D CB 0.880 41.770 40.800 0.151 0.000 1.040 70 D HN 0.681 nan 8.370 nan 0.000 0.517 71 N N 1.275 120.026 118.700 0.085 0.000 2.457 71 N HA -0.105 4.632 4.740 -0.005 0.000 0.180 71 N C 1.580 177.130 175.510 0.067 0.000 1.050 71 N CA 0.116 53.261 53.050 0.158 0.000 0.906 71 N CB 0.332 38.862 38.487 0.072 0.000 0.968 71 N HN 0.165 nan 8.380 nan 0.000 0.445 72 S N 0.638 116.344 115.700 0.011 0.000 2.368 72 S HA -0.054 4.413 4.470 -0.005 0.000 0.224 72 S C 1.548 176.109 174.600 -0.064 0.000 1.029 72 S CA 1.206 59.398 58.200 -0.013 0.000 0.988 72 S CB 0.068 63.263 63.200 -0.008 0.000 0.838 72 S HN 0.353 nan 8.310 nan 0.000 0.462 73 Q N -0.240 119.490 119.800 -0.116 0.000 2.217 73 Q HA 0.319 4.657 4.340 -0.005 0.000 0.217 73 Q C -0.204 175.576 176.000 -0.366 0.000 0.844 73 Q CA 0.052 55.747 55.803 -0.181 0.000 0.957 73 Q CB 0.885 29.547 28.738 -0.127 0.000 1.127 73 Q HN 0.384 nan 8.270 nan 0.000 0.503 74 S N 0.797 116.158 115.700 -0.566 0.000 3.783 74 S HA -0.155 4.312 4.470 -0.005 0.000 0.360 74 S C -0.202 173.597 174.600 -1.334 0.000 1.006 74 S CA 0.466 57.811 58.200 -1.425 0.000 1.115 74 S CB -1.659 60.966 63.200 -0.959 0.000 0.893 74 S HN 0.367 nan 8.310 nan 0.000 0.475 75 I N 0.857 120.913 120.570 -0.856 0.000 2.474 75 I HA 0.628 4.795 4.170 -0.005 0.000 0.294 75 I C -0.147 175.740 176.117 -0.383 0.000 1.005 75 I CA -0.887 60.072 61.300 -0.568 0.000 1.113 75 I CB 1.667 39.375 38.000 -0.487 0.000 1.289 75 I HN 0.222 nan 8.210 nan 0.000 0.436 76 L N 7.036 128.106 121.223 -0.255 0.000 2.317 76 L HA 0.573 4.911 4.340 -0.005 0.000 0.281 76 L C -1.492 175.364 176.870 -0.023 0.000 1.024 76 L CA -0.000 54.860 54.840 0.034 0.000 0.810 76 L CB 0.926 43.062 42.059 0.128 0.000 1.240 76 L HN 0.328 nan 8.230 nan 0.000 0.427 77 Y N 4.472 125.043 120.300 0.453 0.000 2.562 77 Y HA 0.703 5.250 4.550 -0.005 0.000 0.343 77 Y C -0.848 175.211 175.900 0.266 0.000 1.025 77 Y CA -0.850 57.461 58.100 0.352 0.000 1.082 77 Y CB 1.972 40.515 38.460 0.139 0.000 1.264 77 Y HN 0.505 nan 8.280 nan 0.000 0.478 78 L N 2.715 123.905 121.223 -0.055 0.000 2.457 78 L HA 0.474 4.811 4.340 -0.005 0.000 0.266 78 L C -1.157 175.445 176.870 -0.447 0.000 0.979 78 L CA -0.658 53.841 54.840 -0.568 0.000 0.857 78 L CB 1.422 42.499 42.059 -1.638 0.000 1.213 78 L HN 0.651 nan 8.230 nan 0.000 0.418 79 Q N 4.832 124.461 119.800 -0.285 0.000 2.294 79 Q HA 0.610 4.947 4.340 -0.005 0.000 0.257 79 Q C -1.334 174.401 176.000 -0.442 0.000 0.955 79 Q CA 0.346 55.974 55.803 -0.291 0.000 0.936 79 Q CB 1.044 29.689 28.738 -0.154 0.000 1.188 79 Q HN 0.695 nan 8.270 nan 0.000 0.420 80 M N 3.850 123.110 119.600 -0.566 0.000 2.294 80 M HA 0.463 4.940 4.480 -0.005 0.000 0.335 80 M C -0.741 175.400 176.300 -0.266 0.000 1.079 80 M CA -0.574 54.282 55.300 -0.741 0.000 0.982 80 M CB 1.695 33.583 32.600 -1.187 0.000 1.651 80 M HN 0.484 nan 8.290 nan 0.000 0.437 81 N N 5.434 124.122 118.700 -0.021 0.000 2.851 81 N HA 0.588 5.325 4.740 -0.005 0.000 0.248 81 N C -1.585 173.975 175.510 0.083 0.000 1.221 81 N CA -0.072 52.986 53.050 0.013 0.000 0.847 81 N CB 1.394 39.886 38.487 0.008 0.000 1.150 81 N HN 0.573 nan 8.380 nan 0.000 0.507 82 L N 0.769 122.034 121.223 0.069 0.000 2.465 82 L HA 0.581 4.918 4.340 -0.005 0.000 0.257 82 L C -0.490 176.428 176.870 0.079 0.000 0.988 82 L CA -0.807 54.091 54.840 0.097 0.000 0.827 82 L CB 2.311 44.401 42.059 0.051 0.000 1.397 82 L HN 0.065 nan 8.230 nan 0.000 0.410 83 R N 0.268 120.826 120.500 0.097 0.000 2.855 83 R HA 0.609 4.946 4.340 -0.005 0.000 0.266 83 R C 0.488 176.842 176.300 0.090 0.000 1.034 83 R CA -0.247 55.898 56.100 0.076 0.000 0.944 83 R CB 1.459 31.795 30.300 0.060 0.000 1.219 83 R HN 0.738 nan 8.270 nan 0.000 0.474 84 A N 0.992 123.858 122.820 0.077 0.000 1.927 84 A HA -0.225 4.092 4.320 -0.005 0.000 0.220 84 A C 1.249 178.891 177.584 0.097 0.000 1.185 84 A CA 2.078 54.167 52.037 0.086 0.000 0.639 84 A CB -0.336 18.706 19.000 0.069 0.000 0.820 84 A HN 0.718 nan 8.150 nan 0.000 0.451 85 E N 0.650 120.901 120.200 0.086 0.000 2.418 85 E HA -0.065 4.282 4.350 -0.005 0.000 0.197 85 E C 0.841 177.516 176.600 0.123 0.000 1.026 85 E CA 0.903 57.355 56.400 0.087 0.000 0.862 85 E CB -0.151 29.585 29.700 0.060 0.000 0.799 85 E HN 0.601 nan 8.360 nan 0.000 0.518 86 D N 0.251 120.750 120.400 0.166 0.000 2.363 86 D HA 0.006 4.643 4.640 -0.005 0.000 0.220 86 D C -0.121 176.355 176.300 0.294 0.000 0.994 86 D CA 0.318 54.484 54.000 0.277 0.000 0.890 86 D CB 0.071 41.070 40.800 0.332 0.000 0.906 86 D HN -0.028 nan 8.370 nan 0.000 0.530 87 S N 0.717 116.534 115.700 0.196 0.000 2.481 87 S HA 0.449 4.916 4.470 -0.005 0.000 0.282 87 S C 0.284 174.980 174.600 0.160 0.000 1.243 87 S CA -0.338 57.968 58.200 0.178 0.000 1.078 87 S CB 0.980 64.265 63.200 0.140 0.000 0.916 87 S HN 0.346 nan 8.310 nan 0.000 0.495 88 A N 3.193 126.125 122.820 0.186 0.000 2.569 88 A HA 0.588 4.905 4.320 -0.005 0.000 0.292 88 A C -0.447 177.175 177.584 0.065 0.000 1.032 88 A CA -0.967 51.103 52.037 0.055 0.000 0.669 88 A CB 0.510 19.419 19.000 -0.151 0.000 1.290 88 A HN 0.481 nan 8.150 nan 0.000 0.422 89 T N 1.818 116.335 114.554 -0.061 0.000 2.794 89 T HA 0.510 4.857 4.350 -0.005 0.000 0.296 89 T C -1.027 173.506 174.700 -0.278 0.000 0.949 89 T CA 0.843 62.862 62.100 -0.135 0.000 1.101 89 T CB -0.279 68.437 68.868 -0.252 0.000 0.905 89 T HN 0.319 nan 8.240 nan 0.000 0.516 90 Y N 2.436 122.652 120.300 -0.140 0.000 2.328 90 Y HA 0.461 5.008 4.550 -0.005 0.000 0.337 90 Y C -0.316 175.626 175.900 0.070 0.000 1.008 90 Y CA -1.036 57.099 58.100 0.058 0.000 1.129 90 Y CB 0.759 39.273 38.460 0.089 0.000 1.185 90 Y HN 0.564 nan 8.280 nan 0.000 0.476 91 Y N 1.753 122.349 120.300 0.494 0.000 2.429 91 Y HA 0.514 5.062 4.550 -0.005 0.000 0.342 91 Y C 0.177 176.227 175.900 0.250 0.000 1.004 91 Y CA -1.496 56.849 58.100 0.408 0.000 1.075 91 Y CB 1.255 40.008 38.460 0.488 0.000 1.214 91 Y HN 0.711 nan 8.280 nan 0.000 0.455 92 c N 0.869 119.492 118.600 0.039 0.000 2.370 92 c HA 0.989 5.556 4.570 -0.005 0.000 0.354 92 c C 0.056 173.962 174.090 -0.307 0.000 1.218 92 c CA -0.749 55.248 56.329 -0.553 0.000 2.154 92 c CB -0.004 41.888 42.510 -1.030 0.000 2.391 92 c HN 0.992 nan 8.230 nan 0.000 0.540 93 A N 3.134 125.682 122.820 -0.454 0.000 2.398 93 A HA 0.722 5.040 4.320 -0.005 0.000 0.301 93 A C -0.298 177.065 177.584 -0.369 0.000 1.041 93 A CA -0.616 51.071 52.037 -0.584 0.000 0.711 93 A CB 0.820 19.102 19.000 -1.197 0.000 1.240 93 A HN 1.012 nan 8.150 nan 0.000 0.420 94 R N 1.682 121.997 120.500 -0.308 0.000 2.449 94 R HA 0.158 4.495 4.340 -0.005 0.000 0.296 94 R C -0.630 175.538 176.300 -0.220 0.000 1.047 94 R CA 0.213 56.140 56.100 -0.288 0.000 1.018 94 R CB 0.354 30.337 30.300 -0.529 0.000 0.962 94 R HN 0.884 nan 8.270 nan 0.000 0.428 95 D N 1.010 121.373 120.400 -0.063 0.000 2.489 95 D HA 0.059 4.697 4.640 -0.005 0.000 0.232 95 D C -0.621 175.721 176.300 0.070 0.000 1.230 95 D CA -0.397 53.605 54.000 0.005 0.000 1.101 95 D CB 0.417 41.273 40.800 0.092 0.000 1.198 95 D HN 0.587 nan 8.370 nan 0.000 0.611 96 H N 0.149 119.067 119.070 -0.253 0.000 2.732 96 H HA 0.062 4.615 4.556 -0.005 0.000 0.351 96 H C -0.164 174.929 175.328 -0.392 0.000 1.090 96 H CA 0.079 55.841 56.048 -0.477 0.000 1.431 96 H CB 0.888 30.008 29.762 -1.070 0.000 1.447 96 H HN 0.321 nan 8.280 nan 0.000 0.582 97 D N 2.431 122.422 120.400 -0.681 0.000 2.440 97 D HA 0.126 4.763 4.640 -0.005 0.000 0.216 97 D C 1.369 177.187 176.300 -0.804 0.000 1.150 97 D CA 0.356 53.905 54.000 -0.751 0.000 0.832 97 D CB 0.344 40.727 40.800 -0.696 0.000 0.992 97 D HN 0.907 nan 8.370 nan 0.000 0.502 98 G N 0.016 107.945 108.800 -1.452 0.000 2.284 98 G HA2 -0.401 3.556 3.960 -0.005 0.000 0.247 98 G HA3 -0.401 3.556 3.960 -0.005 0.000 0.247 98 G C 0.634 175.095 174.900 -0.731 0.000 1.012 98 G CA 0.563 45.015 45.100 -1.080 0.000 0.618 98 G HN 0.420 nan 8.290 nan 0.000 0.521 99 Y N -1.899 118.198 120.300 -0.338 0.000 2.576 99 Y HA 0.543 5.090 4.550 -0.005 0.000 0.282 99 Y C 0.897 176.799 175.900 0.004 0.000 1.139 99 Y CA 0.380 58.421 58.100 -0.099 0.000 1.265 99 Y CB 0.594 38.989 38.460 -0.109 0.000 1.376 99 Y HN 0.399 nan 8.280 nan 0.000 0.511 100 Y N -2.932 117.325 120.300 -0.071 0.000 2.754 100 Y HA -0.046 4.501 4.550 -0.005 0.000 0.360 100 Y C -1.634 174.275 175.900 0.015 0.000 1.475 100 Y CA -1.517 56.599 58.100 0.027 0.000 1.892 100 Y CB -1.323 37.082 38.460 -0.092 0.000 1.735 100 Y HN 0.069 nan 8.280 nan 0.000 0.577 101 W N 1.398 122.756 121.300 0.096 0.000 2.864 101 W HA 0.727 5.384 4.660 -0.004 0.000 0.343 101 W C 0.536 177.114 176.519 0.099 0.000 1.109 101 W CA -0.642 56.730 57.345 0.046 0.000 1.192 101 W CB 1.630 31.052 29.460 -0.062 0.000 1.426 101 W HN 0.795 nan 8.180 nan 0.000 0.529 102 G N 1.029 110.047 108.800 0.363 0.000 2.621 102 G HA2 0.226 4.183 3.960 -0.005 0.000 0.271 102 G HA3 0.226 4.183 3.960 -0.005 0.000 0.271 102 G C 0.697 175.832 174.900 0.392 0.000 1.236 102 G CA -0.299 44.980 45.100 0.298 0.000 0.958 102 G HN 0.506 nan 8.290 nan 0.000 0.512 103 Q N -0.303 119.665 119.800 0.279 0.000 2.369 103 Q HA 0.196 4.533 4.340 -0.005 0.000 0.206 103 Q C 0.896 177.064 176.000 0.280 0.000 0.963 103 Q CA 1.107 57.064 55.803 0.258 0.000 0.894 103 Q CB -0.595 28.228 28.738 0.141 0.000 0.965 103 Q HN 1.881 nan 8.270 nan 0.000 0.475 104 G N 0.238 109.173 108.800 0.225 0.000 2.721 104 G HA2 -0.167 3.790 3.960 -0.005 0.000 0.686 104 G HA3 -0.167 3.790 3.960 -0.005 0.000 0.686 104 G C -1.038 173.835 174.900 -0.045 0.000 1.236 104 G CA -0.066 44.947 45.100 -0.146 0.000 0.786 104 G HN 0.384 nan 8.290 nan 0.000 0.616 105 T N 0.739 115.286 114.554 -0.013 0.000 2.861 105 T HA 0.603 4.950 4.350 -0.005 0.000 0.287 105 T C -0.260 174.460 174.700 0.033 0.000 1.003 105 T CA -0.448 61.664 62.100 0.021 0.000 0.977 105 T CB 1.227 70.128 68.868 0.054 0.000 0.996 105 T HN 1.434 nan 8.240 nan 0.000 0.448 106 L N 6.369 127.593 121.223 0.003 0.000 2.276 106 L HA 0.707 5.044 4.340 -0.005 0.000 0.286 106 L C -0.923 175.961 176.870 0.024 0.000 1.061 106 L CA -0.160 54.693 54.840 0.020 0.000 0.807 106 L CB 1.000 43.045 42.059 -0.023 0.000 1.177 106 L HN 0.447 nan 8.230 nan 0.000 0.429 107 V N 4.257 124.226 119.914 0.092 0.000 2.398 107 V HA 0.532 4.650 4.120 -0.005 0.000 0.286 107 V C -0.020 176.114 176.094 0.068 0.000 1.026 107 V CA -0.444 61.882 62.300 0.043 0.000 0.868 107 V CB 1.725 33.550 31.823 0.004 0.000 0.982 107 V HN 0.852 nan 8.190 nan 0.000 0.443 108 T N 4.305 118.876 114.554 0.028 0.000 2.792 108 T HA 0.509 4.856 4.350 -0.005 0.000 0.280 108 T C -0.420 174.332 174.700 0.086 0.000 0.990 108 T CA -0.387 61.748 62.100 0.058 0.000 0.960 108 T CB 1.561 70.422 68.868 -0.011 0.000 0.939 108 T HN 0.325 nan 8.240 nan 0.000 0.439 109 V N 3.301 123.285 119.914 0.117 0.000 2.333 109 V HA 0.765 4.882 4.120 -0.005 0.000 0.274 109 V C 0.111 176.291 176.094 0.143 0.000 1.028 109 V CA -0.377 61.988 62.300 0.109 0.000 0.851 109 V CB 0.982 32.863 31.823 0.095 0.000 1.000 109 V HN 0.936 nan 8.190 nan 0.000 0.456 110 S N 3.338 119.130 115.700 0.153 0.000 2.543 110 S HA 0.656 5.123 4.470 -0.005 0.000 0.274 110 S C 0.534 175.204 174.600 0.117 0.000 1.149 110 S CA 0.252 58.555 58.200 0.171 0.000 0.866 110 S CB 2.000 65.405 63.200 0.342 0.000 1.111 110 S HN 0.919 nan 8.310 nan 0.000 0.457 111 A N 2.225 125.077 122.820 0.053 0.000 2.169 111 A HA 0.651 4.968 4.320 -0.005 0.000 0.212 111 A C 1.221 178.799 177.584 -0.009 0.000 1.153 111 A CA 0.852 52.901 52.037 0.020 0.000 0.756 111 A CB -0.855 18.143 19.000 -0.002 0.000 0.813 111 A HN 1.401 nan 8.150 nan 0.000 0.471 112 A N 0.087 122.865 122.820 -0.071 0.000 2.448 112 A HA 0.429 4.746 4.320 -0.005 0.000 0.239 112 A C 0.375 177.950 177.584 -0.015 0.000 1.080 112 A CA 0.066 51.980 52.037 -0.205 0.000 0.779 112 A CB 0.088 18.655 19.000 -0.722 0.000 1.026 112 A HN 0.420 nan 8.150 nan 0.000 0.499 113 K N -0.142 120.251 120.400 -0.011 0.000 2.095 113 K HA 0.399 4.716 4.320 -0.005 0.000 0.252 113 K C -0.274 176.473 176.600 0.246 0.000 0.977 113 K CA -0.245 56.105 56.287 0.105 0.000 0.900 113 K CB 1.000 33.533 32.500 0.056 0.000 1.060 113 K HN 0.686 nan 8.250 nan 0.000 0.449 114 T N 2.317 117.022 114.554 0.250 0.000 2.829 114 T HA 0.059 4.406 4.350 -0.005 0.000 0.293 114 T C -0.498 174.353 174.700 0.252 0.000 0.970 114 T CA 0.313 62.586 62.100 0.290 0.000 1.168 114 T CB 0.167 69.145 68.868 0.184 0.000 0.911 114 T HN 0.431 nan 8.240 nan 0.000 0.535 115 T N 6.902 121.648 114.554 0.321 0.000 2.847 115 T HA 0.435 4.782 4.350 -0.005 0.000 0.291 115 T C -2.571 172.254 174.700 0.209 0.000 0.998 115 T CA -1.409 60.823 62.100 0.220 0.000 0.967 115 T CB 1.665 70.638 68.868 0.175 0.000 0.954 115 T HN 0.247 nan 8.240 nan 0.000 0.441 116 P HA 0.284 nan 4.420 nan 0.000 0.272 116 P C -2.539 174.757 177.300 -0.007 0.000 1.223 116 P CA -1.638 61.514 63.100 0.087 0.000 0.784 116 P CB -0.318 31.437 31.700 0.092 0.000 0.923 117 P HA 0.111 nan 4.420 nan 0.000 0.274 117 P C -0.596 176.643 177.300 -0.102 0.000 1.231 117 P CA -0.046 63.019 63.100 -0.059 0.000 0.790 117 P CB 0.572 32.167 31.700 -0.176 0.000 0.951 118 S N 0.381 115.993 115.700 -0.146 0.000 2.525 118 S HA 0.353 4.820 4.470 -0.005 0.000 0.278 118 S C -0.038 174.231 174.600 -0.552 0.000 1.234 118 S CA -0.557 57.435 58.200 -0.345 0.000 1.058 118 S CB 0.546 63.524 63.200 -0.370 0.000 0.983 118 S HN 0.194 nan 8.310 nan 0.000 0.495 119 V N 4.624 124.213 119.914 -0.540 0.000 2.378 119 V HA 0.423 4.541 4.120 -0.005 0.000 0.288 119 V C -1.343 174.509 176.094 -0.403 0.000 1.016 119 V CA -0.693 61.352 62.300 -0.426 0.000 0.840 119 V CB 0.335 32.028 31.823 -0.217 0.000 0.994 119 V HN 0.758 nan 8.190 nan 0.000 0.431 120 Y N 5.913 126.229 120.300 0.027 0.000 2.429 120 Y HA 0.611 5.163 4.550 0.003 0.000 0.342 120 Y C -2.212 173.719 175.900 0.051 0.000 1.004 120 Y CA -3.423 54.700 58.100 0.038 0.000 1.075 120 Y CB 1.650 40.136 38.460 0.042 0.000 1.214 120 Y HN 0.402 nan 8.280 nan 0.000 0.455 121 P HA 0.265 nan 4.420 nan 0.000 0.279 121 P C -0.990 176.409 177.300 0.165 0.000 1.239 121 P CA -0.182 63.026 63.100 0.180 0.000 0.789 121 P CB 1.380 33.179 31.700 0.165 0.000 0.933 122 L N 2.243 123.554 121.223 0.147 0.000 2.324 122 L HA 0.603 4.940 4.340 -0.005 0.000 0.274 122 L C 0.358 177.252 176.870 0.040 0.000 1.012 122 L CA -0.670 54.228 54.840 0.096 0.000 0.859 122 L CB 1.301 43.419 42.059 0.099 0.000 1.224 122 L HN 0.369 nan 8.230 nan 0.000 0.429 123 A N 3.966 126.820 122.820 0.056 0.000 2.325 123 A HA 0.925 5.242 4.320 -0.005 0.000 0.333 123 A C -2.105 175.514 177.584 0.057 0.000 1.155 123 A CA -1.189 50.880 52.037 0.053 0.000 0.814 123 A CB 0.408 19.523 19.000 0.192 0.000 1.206 123 A HN 0.510 nan 8.150 nan 0.000 0.482 133 M N 2.381 121.992 119.600 0.018 0.000 2.598 133 M HA 0.691 5.168 4.480 -0.005 0.000 0.317 133 M C -0.530 175.778 176.300 0.012 0.000 1.201 133 M CA -0.679 54.626 55.300 0.008 0.000 0.971 133 M CB 1.313 33.909 32.600 -0.007 0.000 1.657 133 M HN 0.270 nan 8.290 nan 0.000 0.470 134 V N 1.068 120.978 119.914 -0.006 0.000 2.709 134 V HA 0.607 4.725 4.120 -0.005 0.000 0.308 134 V C -0.808 175.210 176.094 -0.127 0.000 1.062 134 V CA -0.228 62.053 62.300 -0.032 0.000 0.901 134 V CB 2.391 34.239 31.823 0.043 0.000 1.003 134 V HN 0.945 nan 8.190 nan 0.000 0.425 135 T N 7.859 122.332 114.554 -0.136 0.000 2.795 135 T HA 0.664 5.012 4.350 -0.005 0.000 0.282 135 T C -0.435 174.109 174.700 -0.261 0.000 0.980 135 T CA -0.156 61.836 62.100 -0.180 0.000 1.012 135 T CB 0.891 69.708 68.868 -0.086 0.000 0.936 135 T HN 0.515 nan 8.240 nan 0.000 0.457 136 L N 1.631 122.636 121.223 -0.363 0.000 2.279 136 L HA 0.961 5.298 4.340 -0.005 0.000 0.262 136 L C 0.588 177.326 176.870 -0.222 0.000 1.019 136 L CA -0.980 53.632 54.840 -0.381 0.000 0.823 136 L CB 2.236 43.928 42.059 -0.611 0.000 1.358 136 L HN 0.809 nan 8.230 nan 0.000 0.432 137 G N -0.794 108.010 108.800 0.007 0.000 2.663 137 G HA2 0.564 4.521 3.960 -0.005 0.000 0.299 137 G HA3 0.564 4.521 3.960 -0.005 0.000 0.299 137 G C -2.213 172.961 174.900 0.457 0.000 1.372 137 G CA -0.328 44.948 45.100 0.294 0.000 0.781 137 G HN 0.576 nan 8.290 nan 0.000 0.491 138 c N -0.455 118.408 118.600 0.438 0.000 2.547 138 c HA 0.707 5.274 4.570 -0.005 0.000 0.313 138 c C -0.512 173.684 174.090 0.176 0.000 1.191 138 c CA -0.562 55.895 56.329 0.213 0.000 1.474 138 c CB 0.803 43.309 42.510 -0.006 0.000 2.081 138 c HN 0.781 nan 8.230 nan 0.000 0.476 139 L N 4.350 125.666 121.223 0.155 0.000 2.272 139 L HA 0.738 5.075 4.340 -0.005 0.000 0.289 139 L C -0.690 176.223 176.870 0.072 0.000 1.032 139 L CA 0.190 55.124 54.840 0.157 0.000 0.810 139 L CB 1.202 43.400 42.059 0.232 0.000 1.205 139 L HN 0.506 nan 8.230 nan 0.000 0.422 140 V N 5.741 125.704 119.914 0.080 0.000 2.266 140 V HA 0.409 4.526 4.120 -0.005 0.000 0.271 140 V C -0.089 176.102 176.094 0.161 0.000 1.032 140 V CA -0.644 61.674 62.300 0.031 0.000 0.806 140 V CB 0.720 32.534 31.823 -0.014 0.000 1.052 140 V HN 0.757 nan 8.190 nan 0.000 0.449 141 K N 3.083 123.528 120.400 0.076 0.000 2.244 141 K HA 0.638 4.955 4.320 -0.005 0.000 0.260 141 K C 0.688 177.361 176.600 0.121 0.000 0.951 141 K CA 0.227 56.589 56.287 0.124 0.000 0.826 141 K CB 1.503 34.095 32.500 0.155 0.000 1.108 141 K HN 0.874 nan 8.250 nan 0.000 0.433 142 G N 3.674 112.528 108.800 0.090 0.000 2.291 142 G HA2 -0.264 3.693 3.960 -0.005 0.000 0.271 142 G HA3 -0.264 3.693 3.960 -0.005 0.000 0.271 142 G C -0.803 174.147 174.900 0.082 0.000 1.099 142 G CA 0.705 45.830 45.100 0.043 0.000 0.919 142 G HN 0.675 nan 8.290 nan 0.000 0.496 143 Y N -1.891 118.430 120.300 0.035 0.000 2.567 143 Y HA 0.899 5.446 4.550 -0.006 0.000 0.333 143 Y C -0.458 175.590 175.900 0.246 0.000 1.106 143 Y CA -3.014 55.072 58.100 -0.024 0.000 1.157 143 Y CB 1.548 39.788 38.460 -0.366 0.000 1.277 143 Y HN 0.440 nan 8.280 nan 0.000 0.490 144 F N 2.753 122.849 119.950 0.245 0.000 2.672 144 F HA 0.593 5.117 4.527 -0.006 0.000 0.311 144 F C -2.938 173.135 175.800 0.454 0.000 1.113 144 F CA -2.166 56.036 58.000 0.336 0.000 0.996 144 F CB 2.327 41.427 39.000 0.167 0.000 1.286 144 F HN 0.454 nan 8.300 nan 0.000 0.441 145 P HA 0.193 nan 4.420 nan 0.000 0.293 145 P C -0.913 176.361 177.300 -0.042 0.000 1.304 145 P CA -0.240 62.412 63.100 -0.746 0.000 0.767 145 P CB 0.944 32.270 31.700 -0.623 0.000 1.247 146 E N 0.316 120.361 120.200 -0.257 0.000 2.408 146 E HA 0.168 4.515 4.350 -0.005 0.000 0.259 146 E C -1.778 174.768 176.600 -0.089 0.000 1.110 146 E CA -0.851 55.463 56.400 -0.144 0.000 0.929 146 E CB -0.366 29.116 29.700 -0.362 0.000 0.971 146 E HN 0.435 nan 8.360 nan 0.000 0.438 147 P HA 0.295 nan 4.420 nan 0.000 0.292 147 P C -0.805 176.466 177.300 -0.049 0.000 1.304 147 P CA -0.582 62.488 63.100 -0.049 0.000 0.848 147 P CB 1.212 32.874 31.700 -0.065 0.000 1.260 148 V N -3.470 116.357 119.914 -0.144 0.000 2.960 148 V HA 0.850 4.967 4.120 -0.005 0.000 0.315 148 V C -0.251 175.761 176.094 -0.138 0.000 1.087 148 V CA -0.724 61.447 62.300 -0.216 0.000 0.982 148 V CB 1.177 32.693 31.823 -0.512 0.000 1.039 148 V HN 0.771 nan 8.190 nan 0.000 0.437 149 T N 0.289 114.767 114.554 -0.127 0.000 2.895 149 T HA 0.826 5.173 4.350 -0.005 0.000 0.283 149 T C -0.606 174.014 174.700 -0.133 0.000 1.014 149 T CA -0.698 61.340 62.100 -0.103 0.000 1.037 149 T CB 1.519 70.339 68.868 -0.080 0.000 1.006 149 T HN 1.074 nan 8.240 nan 0.000 0.468 150 V N 3.000 122.841 119.914 -0.122 0.000 2.525 150 V HA 0.686 4.803 4.120 -0.005 0.000 0.299 150 V C 0.374 176.360 176.094 -0.179 0.000 1.034 150 V CA -0.781 61.401 62.300 -0.196 0.000 0.863 150 V CB 1.510 33.222 31.823 -0.185 0.000 0.999 150 V HN 1.310 nan 8.190 nan 0.000 0.423 151 T N 0.033 114.434 114.554 -0.255 0.000 2.926 151 T HA 0.758 5.105 4.350 -0.005 0.000 0.289 151 T C -1.273 173.207 174.700 -0.366 0.000 1.054 151 T CA -0.716 61.282 62.100 -0.170 0.000 1.015 151 T CB 1.956 70.782 68.868 -0.070 0.000 1.167 151 T HN 0.447 nan 8.240 nan 0.000 0.526 152 W N 0.507 121.793 121.300 -0.023 0.000 2.587 152 W HA 0.554 5.210 4.660 -0.007 0.000 0.324 152 W C 0.448 176.961 176.519 -0.010 0.000 1.040 152 W CA -0.457 56.877 57.345 -0.019 0.000 1.222 152 W CB 0.651 30.093 29.460 -0.030 0.000 1.381 152 W HN 0.947 nan 8.180 nan 0.000 0.483 153 N N 2.802 121.632 118.700 0.216 0.000 2.705 153 N HA -0.266 4.471 4.740 -0.005 0.000 0.255 153 N C 0.078 175.634 175.510 0.076 0.000 1.008 153 N CA 0.874 54.003 53.050 0.133 0.000 0.742 153 N CB -0.699 37.875 38.487 0.146 0.000 0.906 153 N HN 0.580 nan 8.380 nan 0.000 0.541 154 S N -2.084 113.636 115.700 0.035 0.000 3.587 154 S HA -0.221 4.246 4.470 -0.005 0.000 0.337 154 S C 1.357 175.971 174.600 0.023 0.000 1.119 154 S CA 1.645 59.851 58.200 0.011 0.000 0.976 154 S CB -1.546 61.660 63.200 0.011 0.000 0.922 154 S HN 1.209 nan 8.310 nan 0.000 0.503 155 G N -0.403 108.424 108.800 0.046 0.000 2.195 155 G HA2 -0.338 3.619 3.960 -0.005 0.000 0.246 155 G HA3 -0.338 3.619 3.960 -0.005 0.000 0.246 155 G C 0.933 175.866 174.900 0.056 0.000 0.984 155 G CA 0.917 46.047 45.100 0.050 0.000 0.633 155 G HN 1.662 nan 8.290 nan 0.000 0.525 156 S N -0.622 115.114 115.700 0.060 0.000 2.461 156 S HA 0.346 4.814 4.470 -0.005 0.000 0.228 156 S C 1.107 175.738 174.600 0.052 0.000 1.005 156 S CA 0.459 58.688 58.200 0.048 0.000 0.942 156 S CB 0.125 63.351 63.200 0.043 0.000 0.776 156 S HN 0.540 nan 8.310 nan 0.000 0.514 157 L N 2.856 124.129 121.223 0.083 0.000 2.270 157 L HA 0.353 4.690 4.340 -0.005 0.000 0.286 157 L C 0.777 177.691 176.870 0.073 0.000 1.059 157 L CA -0.260 54.620 54.840 0.067 0.000 0.839 157 L CB 1.211 43.329 42.059 0.099 0.000 1.221 157 L HN 0.466 nan 8.230 nan 0.000 0.431 158 S N -0.845 114.866 115.700 0.018 0.000 2.741 158 S HA 0.152 4.619 4.470 -0.005 0.000 0.245 158 S C 0.728 175.298 174.600 -0.050 0.000 1.083 158 S CA -0.365 57.840 58.200 0.008 0.000 0.873 158 S CB 0.408 63.614 63.200 0.011 0.000 0.814 158 S HN 0.415 nan 8.310 nan 0.000 0.476 159 S N 1.345 117.007 115.700 -0.063 0.000 2.580 159 S HA 0.536 5.003 4.470 -0.005 0.000 0.274 159 S C 1.210 175.719 174.600 -0.151 0.000 1.329 159 S CA 0.215 58.360 58.200 -0.093 0.000 1.036 159 S CB 0.571 63.733 63.200 -0.063 0.000 0.919 159 S HN 1.246 nan 8.310 nan 0.000 0.515 160 G N 0.941 109.620 108.800 -0.200 0.000 2.187 160 G HA2 -0.230 3.727 3.960 -0.005 0.000 0.261 160 G HA3 -0.230 3.727 3.960 -0.005 0.000 0.261 160 G C 0.040 174.701 174.900 -0.398 0.000 1.000 160 G CA 0.234 45.165 45.100 -0.281 0.000 0.718 160 G HN 0.650 nan 8.290 nan 0.000 0.519 161 V N 1.670 121.355 119.914 -0.383 0.000 2.509 161 V HA 0.540 4.657 4.120 -0.005 0.000 0.284 161 V C 0.137 175.925 176.094 -0.510 0.000 1.047 161 V CA -0.791 61.300 62.300 -0.348 0.000 0.952 161 V CB 1.561 33.322 31.823 -0.102 0.000 0.988 161 V HN 0.363 nan 8.190 nan 0.000 0.469 162 H N 2.011 121.004 119.070 -0.129 0.000 2.727 162 H HA 0.411 4.964 4.556 -0.005 0.000 0.330 162 H C -0.481 174.632 175.328 -0.359 0.000 0.986 162 H CA -0.407 55.445 56.048 -0.327 0.000 1.251 162 H CB 1.905 31.360 29.762 -0.513 0.000 1.493 162 H HN 0.537 nan 8.280 nan 0.000 0.515 163 T N 4.866 119.310 114.554 -0.184 0.000 2.758 163 T HA 0.307 4.655 4.350 -0.005 0.000 0.285 163 T C 0.168 174.752 174.700 -0.192 0.000 0.981 163 T CA -0.522 61.537 62.100 -0.067 0.000 0.965 163 T CB 0.117 69.014 68.868 0.048 0.000 0.927 163 T HN 0.189 nan 8.240 nan 0.000 0.448 164 F N 4.104 124.128 119.950 0.123 0.000 2.410 164 F HA 0.361 4.888 4.527 0.000 0.000 0.348 164 F C -1.727 174.127 175.800 0.091 0.000 1.106 164 F CA -2.549 55.508 58.000 0.095 0.000 1.163 164 F CB 0.147 39.199 39.000 0.085 0.000 1.129 164 F HN 0.322 nan 8.300 nan 0.000 0.516 165 P HA 0.013 nan 4.420 nan 0.000 0.263 165 P C -0.597 176.817 177.300 0.191 0.000 1.175 165 P CA -0.051 63.145 63.100 0.159 0.000 0.761 165 P CB 0.387 32.167 31.700 0.132 0.000 0.794 166 A N 3.329 126.254 122.820 0.175 0.000 2.483 166 A HA 0.298 4.615 4.320 -0.005 0.000 0.238 166 A C -0.056 177.679 177.584 0.252 0.000 1.070 166 A CA 0.065 52.233 52.037 0.217 0.000 0.770 166 A CB 0.026 19.134 19.000 0.181 0.000 1.008 166 A HN 0.389 nan 8.150 nan 0.000 0.497 167 V N 3.089 123.145 119.914 0.237 0.000 2.555 167 V HA 0.354 4.471 4.120 -0.005 0.000 0.302 167 V C -0.287 175.871 176.094 0.107 0.000 1.038 167 V CA -0.584 61.818 62.300 0.170 0.000 0.887 167 V CB 1.492 33.371 31.823 0.092 0.000 0.991 167 V HN 0.830 nan 8.190 nan 0.000 0.434 168 L N 4.663 125.875 121.223 -0.018 0.000 2.290 168 L HA 0.661 4.998 4.340 -0.005 0.000 0.284 168 L C -0.309 176.445 176.870 -0.192 0.000 1.078 168 L CA 0.490 55.129 54.840 -0.336 0.000 0.815 168 L CB 1.190 42.969 42.059 -0.467 0.000 1.162 168 L HN 0.872 nan 8.230 nan 0.000 0.435 169 Q N 3.158 122.836 119.800 -0.204 0.000 2.268 169 Q HA 0.462 4.799 4.340 -0.005 0.000 0.266 169 Q C -0.356 175.562 176.000 -0.137 0.000 1.006 169 Q CA -0.019 55.708 55.803 -0.127 0.000 0.824 169 Q CB 1.811 30.504 28.738 -0.074 0.000 1.306 169 Q HN 0.651 nan 8.270 nan 0.000 0.424 170 S N 3.672 119.300 115.700 -0.119 0.000 3.614 170 S HA -0.224 4.243 4.470 -0.005 0.000 0.360 170 S C -0.260 174.242 174.600 -0.165 0.000 1.023 170 S CA 1.242 59.372 58.200 -0.117 0.000 1.114 170 S CB -1.747 61.403 63.200 -0.083 0.000 0.907 170 S HN 1.024 nan 8.310 nan 0.000 0.470 171 D N -1.433 118.833 120.400 -0.222 0.000 3.076 171 D HA -0.184 4.453 4.640 -0.005 0.000 0.218 171 D C -0.252 175.841 176.300 -0.346 0.000 1.156 171 D CA 1.674 55.473 54.000 -0.336 0.000 0.921 171 D CB -0.814 39.772 40.800 -0.358 0.000 1.113 171 D HN 0.685 nan 8.370 nan 0.000 0.418 172 L N -0.488 120.581 121.223 -0.257 0.000 2.371 172 L HA 0.595 4.932 4.340 -0.005 0.000 0.262 172 L C -0.323 176.358 176.870 -0.315 0.000 1.006 172 L CA -1.152 53.578 54.840 -0.183 0.000 0.818 172 L CB 1.305 43.306 42.059 -0.096 0.000 1.354 172 L HN -0.171 nan 8.230 nan 0.000 0.415 173 Y N -0.080 120.018 120.300 -0.336 0.000 2.352 173 Y HA 0.567 5.114 4.550 -0.005 0.000 0.326 173 Y C 0.263 175.849 175.900 -0.524 0.000 1.166 173 Y CA -0.349 57.437 58.100 -0.523 0.000 1.182 173 Y CB 2.147 40.036 38.460 -0.953 0.000 1.216 173 Y HN 0.379 nan 8.280 nan 0.000 0.474 174 T N 4.592 119.132 114.554 -0.023 0.000 2.916 174 T HA 0.648 4.995 4.350 -0.005 0.000 0.298 174 T C -1.397 173.427 174.700 0.206 0.000 1.031 174 T CA -0.684 61.480 62.100 0.107 0.000 0.993 174 T CB 1.061 69.978 68.868 0.082 0.000 1.045 174 T HN 0.469 nan 8.240 nan 0.000 0.454 175 L N 0.465 121.861 121.223 0.288 0.000 2.341 175 L HA 1.044 5.381 4.340 -0.005 0.000 0.254 175 L C -0.356 176.646 176.870 0.220 0.000 1.040 175 L CA -0.913 54.081 54.840 0.256 0.000 0.837 175 L CB 1.730 43.957 42.059 0.280 0.000 1.425 175 L HN 0.653 nan 8.230 nan 0.000 0.414 176 S N -0.454 115.400 115.700 0.257 0.000 2.632 176 S HA 0.895 5.362 4.470 -0.005 0.000 0.289 176 S C -0.686 174.176 174.600 0.438 0.000 1.115 176 S CA -0.440 57.923 58.200 0.272 0.000 0.889 176 S CB 1.477 64.778 63.200 0.168 0.000 1.116 176 S HN 1.101 nan 8.310 nan 0.000 0.486 177 S N 0.864 116.820 115.700 0.427 0.000 2.571 177 S HA 0.714 5.181 4.470 -0.005 0.000 0.284 177 S C -0.632 174.301 174.600 0.555 0.000 1.128 177 S CA -0.487 58.019 58.200 0.511 0.000 0.970 177 S CB 1.111 64.589 63.200 0.464 0.000 1.039 177 S HN 1.279 nan 8.310 nan 0.000 0.485 178 S N 3.012 118.985 115.700 0.455 0.000 2.608 178 S HA 0.857 5.324 4.470 -0.005 0.000 0.291 178 S C -0.643 173.832 174.600 -0.208 0.000 1.146 178 S CA -0.688 57.619 58.200 0.177 0.000 1.043 178 S CB 1.607 64.966 63.200 0.264 0.000 1.037 178 S HN 0.926 nan 8.310 nan 0.000 0.520 179 V N 1.590 121.161 119.914 -0.571 0.000 2.760 179 V HA 0.702 4.819 4.120 -0.005 0.000 0.309 179 V C -1.123 174.675 176.094 -0.493 0.000 1.077 179 V CA -0.195 61.638 62.300 -0.778 0.000 0.910 179 V CB 2.363 33.246 31.823 -1.567 0.000 1.008 179 V HN 1.147 nan 8.190 nan 0.000 0.424 180 T N 6.018 120.366 114.554 -0.344 0.000 2.809 180 T HA 0.667 5.014 4.350 -0.005 0.000 0.284 180 T C -0.554 174.034 174.700 -0.186 0.000 0.992 180 T CA -0.320 61.646 62.100 -0.222 0.000 0.957 180 T CB 1.273 70.063 68.868 -0.130 0.000 0.942 180 T HN 1.080 nan 8.240 nan 0.000 0.439 181 V N 1.324 121.147 119.914 -0.152 0.000 3.074 181 V HA 0.818 4.935 4.120 -0.005 0.000 0.314 181 V C -3.091 172.989 176.094 -0.024 0.000 1.117 181 V CA -3.511 58.740 62.300 -0.082 0.000 1.014 181 V CB 1.701 33.483 31.823 -0.068 0.000 1.057 181 V HN 0.436 nan 8.190 nan 0.000 0.438 182 P HA 0.145 nan 4.420 nan 0.000 0.262 182 P C 0.904 178.250 177.300 0.075 0.000 1.182 182 P CA 0.557 63.676 63.100 0.032 0.000 0.761 182 P CB 0.726 32.442 31.700 0.027 0.000 0.795 183 S N 1.284 117.034 115.700 0.084 0.000 2.447 183 S HA -0.156 4.312 4.470 -0.005 0.000 0.233 183 S C 1.781 176.443 174.600 0.104 0.000 1.006 183 S CA 1.195 59.475 58.200 0.133 0.000 0.957 183 S CB -1.064 62.208 63.200 0.121 0.000 0.773 183 S HN 0.566 nan 8.310 nan 0.000 0.507 184 S N 2.166 117.905 115.700 0.066 0.000 2.447 184 S HA -0.123 4.344 4.470 -0.005 0.000 0.233 184 S C 1.881 176.510 174.600 0.048 0.000 1.006 184 S CA 1.294 59.519 58.200 0.042 0.000 0.957 184 S CB -1.095 62.122 63.200 0.028 0.000 0.773 184 S HN 0.787 nan 8.310 nan 0.000 0.507 185 T N -3.954 110.649 114.554 0.082 0.000 3.037 185 T HA 0.187 4.534 4.350 -0.005 0.000 0.252 185 T C -0.030 174.771 174.700 0.168 0.000 1.073 185 T CA -0.448 61.709 62.100 0.096 0.000 1.091 185 T CB -0.337 68.583 68.868 0.087 0.000 0.935 185 T HN 0.580 nan 8.240 nan 0.000 0.488 186 W N 2.872 124.170 121.300 -0.002 0.000 2.702 186 W HA 0.552 5.208 4.660 -0.007 0.000 0.331 186 W C -2.406 174.116 176.519 0.006 0.000 1.049 186 W CA -2.496 54.851 57.345 0.004 0.000 1.230 186 W CB 2.257 31.716 29.460 -0.001 0.000 1.408 186 W HN -0.190 nan 8.180 nan 0.000 0.492 187 P HA -0.068 nan 4.420 nan 0.000 0.249 187 P C 1.480 178.531 177.300 -0.415 0.000 1.229 187 P CA 0.942 63.335 63.100 -1.178 0.000 0.788 187 P CB 0.509 31.445 31.700 -1.273 0.000 1.072 188 S N 0.760 116.332 115.700 -0.212 0.000 2.393 188 S HA -0.177 4.290 4.470 -0.005 0.000 0.234 188 S C 0.925 175.502 174.600 -0.039 0.000 1.064 188 S CA 1.174 59.319 58.200 -0.092 0.000 1.088 188 S CB -0.592 62.585 63.200 -0.039 0.000 0.939 188 S HN 0.334 nan 8.310 nan 0.000 0.448 189 E N 0.915 121.125 120.200 0.017 0.000 2.235 189 E HA 0.400 4.747 4.350 -0.005 0.000 0.265 189 E C -0.297 176.388 176.600 0.142 0.000 0.940 189 E CA -0.624 55.816 56.400 0.066 0.000 0.819 189 E CB 0.970 30.718 29.700 0.081 0.000 1.206 189 E HN 0.400 nan 8.360 nan 0.000 0.409 190 T N -1.663 112.977 114.554 0.142 0.000 2.907 190 T HA 0.381 4.728 4.350 -0.005 0.000 0.298 190 T C 0.098 174.955 174.700 0.262 0.000 1.017 190 T CA -0.644 61.578 62.100 0.203 0.000 1.118 190 T CB 0.598 69.547 68.868 0.135 0.000 0.948 190 T HN 0.247 nan 8.240 nan 0.000 0.531 191 V N 3.524 123.644 119.914 0.342 0.000 2.483 191 V HA 0.527 4.644 4.120 -0.005 0.000 0.297 191 V C -0.021 176.263 176.094 0.316 0.000 1.027 191 V CA -0.724 61.753 62.300 0.294 0.000 0.855 191 V CB 1.918 33.837 31.823 0.160 0.000 0.995 191 V HN 1.177 nan 8.190 nan 0.000 0.424 192 T N 3.516 118.248 114.554 0.297 0.000 2.848 192 T HA 0.390 4.737 4.350 -0.005 0.000 0.285 192 T C -0.203 174.507 174.700 0.016 0.000 0.995 192 T CA -0.439 61.763 62.100 0.171 0.000 0.970 192 T CB 1.314 70.234 68.868 0.087 0.000 0.976 192 T HN 0.947 nan 8.240 nan 0.000 0.441 193 c N 3.598 122.002 118.600 -0.326 0.000 2.369 193 c HA 0.653 5.220 4.570 -0.005 0.000 0.358 193 c C -0.013 173.797 174.090 -0.467 0.000 1.274 193 c CA -1.157 54.625 56.329 -0.912 0.000 1.935 193 c CB -0.510 41.154 42.510 -1.410 0.000 2.431 193 c HN 0.777 nan 8.230 nan 0.000 0.545 194 N N 3.198 121.638 118.700 -0.434 0.000 2.444 194 N HA 0.481 5.219 4.740 -0.005 0.000 0.262 194 N C -1.075 174.282 175.510 -0.256 0.000 0.974 194 N CA -0.249 52.648 53.050 -0.255 0.000 0.933 194 N CB 1.934 40.322 38.487 -0.165 0.000 1.137 194 N HN 0.641 nan 8.380 nan 0.000 0.498 195 V N 0.929 120.718 119.914 -0.209 0.000 2.495 195 V HA 0.752 4.869 4.120 -0.005 0.000 0.298 195 V C -0.086 175.922 176.094 -0.143 0.000 1.031 195 V CA -0.844 61.340 62.300 -0.194 0.000 0.871 195 V CB 1.498 33.195 31.823 -0.209 0.000 0.988 195 V HN 0.774 nan 8.190 nan 0.000 0.432 196 A N 2.786 125.527 122.820 -0.132 0.000 2.355 196 A HA 0.775 5.093 4.320 -0.005 0.000 0.317 196 A C -1.145 176.394 177.584 -0.074 0.000 1.094 196 A CA -0.512 51.469 52.037 -0.093 0.000 0.764 196 A CB 1.095 20.045 19.000 -0.083 0.000 1.230 196 A HN 1.019 nan 8.150 nan 0.000 0.448 197 H N 3.869 122.837 119.070 -0.170 0.000 2.866 197 H HA 0.448 5.002 4.556 -0.003 0.000 0.287 197 H C -2.272 172.989 175.328 -0.111 0.000 1.106 197 H CA -2.100 53.837 56.048 -0.184 0.000 1.396 197 H CB 1.479 31.118 29.762 -0.205 0.000 1.469 197 H HN 0.305 nan 8.280 nan 0.000 0.500 198 P HA -0.213 nan 4.420 nan 0.000 0.216 198 P C 1.276 178.385 177.300 -0.318 0.000 1.150 198 P CA 1.947 64.907 63.100 -0.234 0.000 0.843 198 P CB 0.148 31.742 31.700 -0.177 0.000 0.787 199 A N 0.151 122.622 122.820 -0.582 0.000 1.972 199 A HA -0.137 4.180 4.320 -0.005 0.000 0.219 199 A C 2.093 179.529 177.584 -0.246 0.000 1.169 199 A CA 2.210 53.999 52.037 -0.414 0.000 0.635 199 A CB -1.230 17.508 19.000 -0.436 0.000 0.810 199 A HN 0.385 nan 8.150 nan 0.000 0.446 200 S N -2.180 113.370 115.700 -0.251 0.000 2.575 200 S HA 0.314 4.781 4.470 -0.005 0.000 0.237 200 S C 0.508 175.098 174.600 -0.017 0.000 0.975 200 S CA 0.669 58.864 58.200 -0.008 0.000 0.960 200 S CB -0.239 63.077 63.200 0.192 0.000 0.822 200 S HN 0.700 nan 8.310 nan 0.000 0.472 201 S N 0.921 116.577 115.700 -0.074 0.000 3.473 201 S HA -0.152 4.315 4.470 -0.005 0.000 0.339 201 S C 0.299 174.883 174.600 -0.026 0.000 1.148 201 S CA 1.099 59.267 58.200 -0.053 0.000 0.969 201 S CB -2.399 60.779 63.200 -0.037 0.000 0.936 201 S HN 0.775 nan 8.310 nan 0.000 0.530 202 T N 2.610 117.163 114.554 -0.002 0.000 2.851 202 T HA 0.340 4.687 4.350 -0.005 0.000 0.298 202 T C 0.289 174.976 174.700 -0.022 0.000 0.977 202 T CA 0.088 62.193 62.100 0.009 0.000 1.126 202 T CB 0.600 69.497 68.868 0.048 0.000 0.916 202 T HN 0.252 nan 8.240 nan 0.000 0.529 203 K N 2.485 122.866 120.400 -0.032 0.000 2.426 203 K HA 0.660 4.977 4.320 -0.005 0.000 0.254 203 K C -1.366 175.203 176.600 -0.051 0.000 0.936 203 K CA -0.764 55.495 56.287 -0.047 0.000 0.801 203 K CB 2.226 34.701 32.500 -0.042 0.000 1.139 203 K HN 0.273 nan 8.250 nan 0.000 0.424 204 V N 2.310 122.181 119.914 -0.073 0.000 2.638 204 V HA 0.297 4.414 4.120 -0.005 0.000 0.306 204 V C -1.146 174.894 176.094 -0.090 0.000 1.052 204 V CA -0.957 61.297 62.300 -0.076 0.000 0.885 204 V CB 2.153 33.918 31.823 -0.098 0.000 0.999 204 V HN 0.730 nan 8.190 nan 0.000 0.424 205 D N 3.490 123.850 120.400 -0.067 0.000 2.453 205 D HA 0.388 5.025 4.640 -0.005 0.000 0.238 205 D C -0.530 175.744 176.300 -0.043 0.000 1.088 205 D CA -0.591 53.369 54.000 -0.067 0.000 0.854 205 D CB 2.311 43.089 40.800 -0.037 0.000 1.076 205 D HN 0.259 nan 8.370 nan 0.000 0.533 206 K N 1.780 122.143 120.400 -0.061 0.000 2.316 206 K HA 0.191 4.508 4.320 -0.005 0.000 0.267 206 K C -0.241 176.384 176.600 0.042 0.000 1.025 206 K CA -0.603 55.678 56.287 -0.010 0.000 0.896 206 K CB 1.118 33.605 32.500 -0.021 0.000 1.124 206 K HN 0.109 nan 8.250 nan 0.000 0.451 207 K N 4.379 124.829 120.400 0.083 0.000 2.298 207 K HA 0.205 4.522 4.320 -0.005 0.000 0.280 207 K C -0.365 176.351 176.600 0.193 0.000 1.032 207 K CA -0.481 55.892 56.287 0.143 0.000 0.958 207 K CB 0.530 33.106 32.500 0.127 0.000 0.978 207 K HN 0.453 nan 8.250 nan 0.000 0.472 208 I N 5.774 126.510 120.570 0.276 0.000 2.291 208 I HA 0.082 4.250 4.170 -0.005 0.000 0.292 208 I C 0.012 176.426 176.117 0.495 0.000 1.064 208 I CA -0.406 61.084 61.300 0.316 0.000 1.269 208 I CB 0.562 38.674 38.000 0.187 0.000 1.418 208 I HN 0.346 nan 8.210 nan 0.000 0.485 209 V N 10.063 130.191 119.914 0.358 0.000 2.439 209 V HA 0.520 4.637 4.120 -0.005 0.000 0.282 209 V C -1.788 174.506 176.094 0.333 0.000 1.039 209 V CA -1.481 60.991 62.300 0.287 0.000 0.913 209 V CB 1.577 33.491 31.823 0.152 0.000 0.983 209 V HN 0.596 nan 8.190 nan 0.000 0.460 210 P HA 0.298 nan 4.420 nan 0.000 0.273 210 P C -0.354 176.999 177.300 0.088 0.000 1.250 210 P CA -0.187 62.987 63.100 0.124 0.000 0.793 210 P CB 0.363 31.915 31.700 -0.247 0.000 1.011 211 R N 0.000 120.555 120.500 0.092 0.000 2.786 211 R HA 0.000 4.337 4.340 -0.005 0.000 0.208 211 R CA 0.000 56.132 56.100 0.053 0.000 0.921 211 R CB 0.000 30.309 30.300 0.014 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535