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 2gfb_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVKLVESGGG LVQPGGSRKL ScAASGFTFS SFGMHWVRQA PEKGLEWVAY DATA SEQUENCE ISGSSTIYYA DTVKGRFTIS RDNPKNTLFL QLRSEDTAMY YcARGDYYGG DATA SEQUENCE AYWGQGTLVT VSAXKTTAPS VYPLAPVCGD XXTTGSSVTL GcLVKGYFPE DATA SEQUENCE PVTLXTWXXX XNSGSLSSGX VHTFPAVLQS XXDLYTLSSS VTVTSSXTWP DATA SEQUENCE XSQSITXcNV AHPASSTKVD KKIEPRG 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.009 0.000 2.045 1 D CA 0.000 54.011 54.000 0.018 0.000 0.868 1 D CB 0.000 40.841 40.800 0.068 0.000 0.688 2 V N 0.100 120.010 119.914 -0.006 0.000 2.555 2 V HA 0.620 4.740 4.120 -0.000 0.000 0.286 2 V C -0.331 175.795 176.094 0.054 0.000 1.044 2 V CA 0.138 62.453 62.300 0.024 0.000 1.026 2 V CB 1.008 32.703 31.823 -0.214 0.000 0.981 2 V HN 0.547 nan 8.190 nan 0.000 0.480 3 K N 4.517 124.956 120.400 0.064 0.000 2.316 3 K HA 0.727 5.047 4.320 -0.000 0.000 0.251 3 K C -2.005 174.613 176.600 0.030 0.000 0.934 3 K CA -0.993 55.301 56.287 0.011 0.000 0.802 3 K CB 1.901 34.370 32.500 -0.050 0.000 1.171 3 K HN 0.699 nan 8.250 nan 0.000 0.426 4 L N 4.220 125.446 121.223 0.006 0.000 2.441 4 L HA 0.357 4.697 4.340 -0.000 0.000 0.270 4 L C -1.486 175.376 176.870 -0.014 0.000 0.973 4 L CA -0.543 54.302 54.840 0.009 0.000 0.842 4 L CB 2.034 44.113 42.059 0.033 0.000 1.239 4 L HN 0.382 nan 8.230 nan 0.000 0.406 5 V N 3.691 123.591 119.914 -0.024 0.000 2.313 5 V HA 0.446 4.566 4.120 -0.000 0.000 0.278 5 V C -0.046 176.119 176.094 0.118 0.000 1.017 5 V CA -0.829 61.485 62.300 0.024 0.000 0.823 5 V CB 1.302 33.109 31.823 -0.025 0.000 1.010 5 V HN 0.647 nan 8.190 nan 0.000 0.443 6 E N 2.614 122.923 120.200 0.181 0.000 2.373 6 E HA 0.586 4.936 4.350 -0.000 0.000 0.263 6 E C 0.373 177.143 176.600 0.283 0.000 1.073 6 E CA -0.026 56.522 56.400 0.247 0.000 0.894 6 E CB 1.075 30.936 29.700 0.269 0.000 1.008 6 E HN 0.809 nan 8.360 nan 0.000 0.420 7 S N -0.527 115.312 115.700 0.232 0.000 2.514 7 S HA 0.265 4.735 4.470 -0.000 0.000 0.193 7 S C 0.459 175.095 174.600 0.061 0.000 0.790 7 S CA -0.319 57.967 58.200 0.143 0.000 0.958 7 S CB -0.305 62.997 63.200 0.170 0.000 1.696 7 S HN 0.519 nan 8.310 nan 0.000 0.514 8 G N 1.829 110.650 108.800 0.035 0.000 2.593 8 G HA2 0.614 4.574 3.960 -0.000 0.000 0.212 8 G HA3 0.614 4.574 3.960 -0.000 0.000 0.212 8 G C 0.968 175.821 174.900 -0.078 0.000 1.934 8 G CA 0.215 45.292 45.100 -0.038 0.000 0.861 8 G HN 1.704 nan 8.290 nan 0.000 0.629 9 G N -1.082 107.650 108.800 -0.113 0.000 3.488 9 G HA2 0.426 4.385 3.960 -0.000 0.000 0.612 9 G HA3 0.426 4.385 3.960 -0.000 0.000 0.612 9 G C 0.431 175.267 174.900 -0.106 0.000 1.622 9 G CA 0.493 45.528 45.100 -0.108 0.000 1.268 9 G HN 2.068 nan 8.290 nan 0.000 0.593 10 G N 0.072 108.815 108.800 -0.094 0.000 2.356 10 G HA2 0.481 4.441 3.960 -0.000 0.000 0.288 10 G HA3 0.481 4.441 3.960 -0.000 0.000 0.288 10 G C -0.671 174.193 174.900 -0.059 0.000 1.302 10 G CA -0.415 44.632 45.100 -0.090 0.000 0.887 10 G HN 1.349 nan 8.290 nan 0.000 0.521 11 L N 0.204 121.404 121.223 -0.038 0.000 2.397 11 L HA 0.653 4.993 4.340 -0.000 0.000 0.271 11 L C -0.224 176.656 176.870 0.016 0.000 1.148 11 L CA -0.477 54.375 54.840 0.020 0.000 0.825 11 L CB 1.113 43.223 42.059 0.084 0.000 1.117 11 L HN 0.428 nan 8.230 nan 0.000 0.456 12 V N 3.406 123.342 119.914 0.037 0.000 2.888 12 V HA 0.291 4.411 4.120 -0.000 0.000 0.309 12 V C -0.483 175.636 176.094 0.043 0.000 1.114 12 V CA -0.985 61.323 62.300 0.014 0.000 0.940 12 V CB 1.989 33.798 31.823 -0.023 0.000 1.021 12 V HN 0.649 nan 8.190 nan 0.000 0.426 13 Q N 4.334 124.151 119.800 0.029 0.000 2.314 13 Q HA 0.287 4.626 4.340 -0.000 0.000 0.258 13 Q C -2.363 173.653 176.000 0.027 0.000 0.954 13 Q CA -1.630 54.192 55.803 0.033 0.000 0.890 13 Q CB 1.495 30.244 28.738 0.018 0.000 1.210 13 Q HN 0.442 nan 8.270 nan 0.000 0.410 14 P HA -0.077 nan 4.420 nan 0.000 0.264 14 P C 0.567 177.880 177.300 0.022 0.000 1.193 14 P CA 0.969 64.090 63.100 0.034 0.000 0.763 14 P CB 0.549 32.271 31.700 0.037 0.000 0.810 15 G N 1.793 110.606 108.800 0.021 0.000 2.258 15 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.233 15 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.233 15 G C 0.578 175.477 174.900 -0.002 0.000 1.006 15 G CA 0.012 45.120 45.100 0.013 0.000 0.620 15 G HN 0.885 nan 8.290 nan 0.000 0.511 16 G N 0.058 108.853 108.800 -0.008 0.000 2.611 16 G HA2 0.639 4.599 3.960 -0.000 0.000 0.273 16 G HA3 0.639 4.599 3.960 -0.000 0.000 0.273 16 G C 0.463 175.331 174.900 -0.053 0.000 1.305 16 G CA 1.241 46.324 45.100 -0.027 0.000 1.010 16 G HN 1.777 nan 8.290 nan 0.000 0.509 17 S N -1.561 114.092 115.700 -0.079 0.000 2.704 17 S HA 0.896 5.366 4.470 -0.000 0.000 0.296 17 S C -0.591 173.916 174.600 -0.155 0.000 1.138 17 S CA -0.914 57.209 58.200 -0.128 0.000 0.875 17 S CB 2.721 65.847 63.200 -0.123 0.000 1.151 17 S HN 0.676 nan 8.310 nan 0.000 0.500 18 R N 0.019 120.386 120.500 -0.221 0.000 2.712 18 R HA 0.477 4.817 4.340 -0.000 0.000 0.272 18 R C -1.950 174.184 176.300 -0.277 0.000 1.032 18 R CA -0.579 55.382 56.100 -0.232 0.000 0.874 18 R CB 2.026 32.165 30.300 -0.269 0.000 1.256 18 R HN 0.901 nan 8.270 nan 0.000 0.468 19 K N 2.990 123.256 120.400 -0.223 0.000 2.640 19 K HA 0.391 4.711 4.320 -0.000 0.000 0.245 19 K C -0.754 175.773 176.600 -0.123 0.000 0.962 19 K CA -0.400 55.773 56.287 -0.189 0.000 0.896 19 K CB 0.832 33.251 32.500 -0.136 0.000 1.147 19 K HN 0.446 nan 8.250 nan 0.000 0.445 20 L N 1.555 122.658 121.223 -0.199 0.000 2.456 20 L HA 0.474 4.814 4.340 -0.000 0.000 0.257 20 L C 0.121 177.090 176.870 0.165 0.000 1.162 20 L CA -0.686 54.091 54.840 -0.104 0.000 0.808 20 L CB 1.560 43.397 42.059 -0.369 0.000 1.136 20 L HN 0.547 nan 8.230 nan 0.000 0.466 21 S N -0.602 115.247 115.700 0.248 0.000 2.570 21 S HA 0.508 4.978 4.470 -0.000 0.000 0.286 21 S C -1.370 173.380 174.600 0.249 0.000 1.099 21 S CA -0.599 57.734 58.200 0.221 0.000 0.913 21 S CB 2.082 65.376 63.200 0.156 0.000 1.085 21 S HN 0.707 nan 8.310 nan 0.000 0.480 22 c N 2.756 121.399 118.600 0.071 0.000 2.571 22 c HA 0.775 5.345 4.570 -0.000 0.000 0.343 22 c C -0.054 173.948 174.090 -0.148 0.000 1.082 22 c CA -0.458 55.865 56.329 -0.009 0.000 1.339 22 c CB -0.981 41.438 42.510 -0.152 0.000 1.893 22 c HN 0.977 nan 8.230 nan 0.000 0.445 23 A N 5.036 127.783 122.820 -0.121 0.000 2.415 23 A HA 0.679 4.999 4.320 -0.000 0.000 0.309 23 A C 0.628 178.074 177.584 -0.230 0.000 1.356 23 A CA 0.317 52.229 52.037 -0.208 0.000 0.998 23 A CB -0.013 18.909 19.000 -0.130 0.000 1.145 23 A HN 1.761 nan 8.150 nan 0.000 0.545 24 A N 3.002 125.582 122.820 -0.400 0.000 2.354 24 A HA 0.727 5.047 4.320 -0.000 0.000 0.269 24 A C 0.562 177.892 177.584 -0.423 0.000 1.109 24 A CA 0.356 52.193 52.037 -0.333 0.000 0.800 24 A CB 0.151 18.893 19.000 -0.429 0.000 1.045 24 A HN 2.027 nan 8.150 nan 0.000 0.489 25 S N 0.017 115.563 115.700 -0.255 0.000 2.567 25 S HA 0.696 5.166 4.470 -0.000 0.000 0.270 25 S C 0.288 174.842 174.600 -0.076 0.000 1.152 25 S CA 0.162 58.213 58.200 -0.248 0.000 0.835 25 S CB 0.999 64.094 63.200 -0.175 0.000 1.115 25 S HN 2.590 nan 8.310 nan 0.000 0.459 26 G N 0.146 108.896 108.800 -0.083 0.000 2.194 26 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.236 26 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.236 26 G C -0.206 174.760 174.900 0.110 0.000 0.987 26 G CA 0.578 45.693 45.100 0.026 0.000 0.635 26 G HN 2.030 nan 8.290 nan 0.000 0.520 27 F N -1.753 118.122 119.950 -0.126 0.000 2.745 27 F HA 0.756 5.283 4.527 -0.000 0.000 0.316 27 F C -0.140 175.661 175.800 0.001 0.000 1.155 27 F CA -0.904 57.023 58.000 -0.122 0.000 0.937 27 F CB 0.556 39.364 39.000 -0.320 0.000 1.361 27 F HN -0.025 nan 8.300 nan 0.000 0.472 28 T N 3.162 117.819 114.554 0.171 0.000 3.185 28 T HA 0.101 4.451 4.350 -0.000 0.000 0.287 28 T C 0.743 175.585 174.700 0.237 0.000 1.051 28 T CA -0.006 62.182 62.100 0.146 0.000 1.051 28 T CB -0.613 68.388 68.868 0.221 0.000 1.034 28 T HN 0.561 nan 8.240 nan 0.000 0.685 29 F N 3.616 123.367 119.950 -0.330 0.000 2.087 29 F HA -0.259 4.267 4.527 -0.000 0.000 0.299 29 F C 2.512 178.351 175.800 0.064 0.000 1.100 29 F CA 2.238 60.080 58.000 -0.263 0.000 1.226 29 F CB -0.610 38.164 39.000 -0.378 0.000 0.983 29 F HN 0.560 nan 8.300 nan 0.000 0.479 30 S N -1.125 114.587 115.700 0.020 0.000 2.469 30 S HA -0.135 4.335 4.470 -0.000 0.000 0.238 30 S C 1.563 176.122 174.600 -0.069 0.000 0.998 30 S CA 1.003 59.160 58.200 -0.071 0.000 0.957 30 S CB -0.976 62.224 63.200 0.001 0.000 0.764 30 S HN 0.435 nan 8.310 nan 0.000 0.514 31 S N -0.155 115.556 115.700 0.018 0.000 2.557 31 S HA 0.474 4.943 4.470 -0.000 0.000 0.223 31 S C -0.339 174.021 174.600 -0.400 0.000 0.969 31 S CA -0.753 57.345 58.200 -0.170 0.000 0.927 31 S CB -0.336 62.731 63.200 -0.222 0.000 0.806 31 S HN 0.421 nan 8.310 nan 0.000 0.489 32 F N 1.356 121.262 119.950 -0.074 0.000 2.551 32 F HA 0.706 5.233 4.527 -0.000 0.000 0.316 32 F C 0.852 176.537 175.800 -0.191 0.000 1.089 32 F CA -0.998 56.961 58.000 -0.068 0.000 0.915 32 F CB 1.287 40.313 39.000 0.044 0.000 1.186 32 F HN 0.105 nan 8.300 nan 0.000 0.456 33 G N 2.363 111.177 108.800 0.023 0.000 2.537 33 G HA2 0.609 4.569 3.960 -0.000 0.000 0.273 33 G HA3 0.609 4.569 3.960 -0.000 0.000 0.273 33 G C -0.714 174.009 174.900 -0.295 0.000 1.189 33 G CA -0.568 44.393 45.100 -0.230 0.000 0.881 33 G HN 0.376 nan 8.290 nan 0.000 0.535 34 M N -0.342 118.921 119.600 -0.560 0.000 2.658 34 M HA 0.446 4.926 4.480 -0.000 0.000 0.295 34 M C -0.982 174.987 176.300 -0.551 0.000 1.248 34 M CA -0.677 54.361 55.300 -0.437 0.000 0.843 34 M CB 2.152 34.594 32.600 -0.263 0.000 1.749 34 M HN 0.677 nan 8.290 nan 0.000 0.464 35 H N -1.614 117.411 119.070 -0.074 0.000 2.855 35 H HA 0.610 5.166 4.556 -0.000 0.000 0.363 35 H C -1.710 173.542 175.328 -0.127 0.000 1.185 35 H CA -0.321 55.770 56.048 0.071 0.000 1.174 35 H CB 1.994 31.884 29.762 0.213 0.000 1.857 35 H HN 0.611 nan 8.280 nan 0.000 0.565 36 W N 1.202 122.631 121.300 0.215 0.000 2.715 36 W HA 0.568 5.228 4.660 -0.000 0.000 0.331 36 W C -1.374 175.212 176.519 0.112 0.000 1.031 36 W CA -0.484 56.971 57.345 0.183 0.000 1.237 36 W CB 1.777 31.340 29.460 0.171 0.000 1.378 36 W HN 0.237 nan 8.180 nan 0.000 0.454 37 V N 4.301 124.501 119.914 0.478 0.000 2.864 37 V HA 0.674 4.794 4.120 -0.000 0.000 0.314 37 V C -0.324 175.970 176.094 0.335 0.000 1.073 37 V CA -1.074 61.434 62.300 0.346 0.000 0.956 37 V CB 2.226 34.262 31.823 0.355 0.000 1.023 37 V HN 0.591 nan 8.190 nan 0.000 0.435 38 R N 2.226 122.805 120.500 0.132 0.000 2.855 38 R HA 0.822 5.162 4.340 -0.000 0.000 0.266 38 R C -1.145 175.165 176.300 0.017 0.000 1.034 38 R CA -0.962 55.069 56.100 -0.116 0.000 0.944 38 R CB 1.834 31.747 30.300 -0.645 0.000 1.219 38 R HN 0.581 nan 8.270 nan 0.000 0.474 39 Q N 1.301 121.110 119.800 0.014 0.000 2.309 39 Q HA 0.505 4.845 4.340 -0.000 0.000 0.254 39 Q C -1.456 174.575 176.000 0.053 0.000 0.938 39 Q CA -0.605 55.243 55.803 0.074 0.000 0.789 39 Q CB 2.125 30.955 28.738 0.153 0.000 1.313 39 Q HN 0.884 nan 8.270 nan 0.000 0.438 40 A N 5.127 127.970 122.820 0.039 0.000 2.425 40 A HA 0.350 4.670 4.320 -0.000 0.000 0.242 40 A C -1.828 175.800 177.584 0.072 0.000 1.077 40 A CA -0.878 51.192 52.037 0.055 0.000 0.781 40 A CB -0.107 18.926 19.000 0.055 0.000 1.020 40 A HN 0.753 nan 8.150 nan 0.000 0.494 41 P HA -0.221 nan 4.420 nan 0.000 0.212 41 P C 0.490 177.837 177.300 0.078 0.000 1.128 41 P CA 2.027 65.180 63.100 0.088 0.000 0.961 41 P CB 0.109 31.867 31.700 0.098 0.000 0.782 42 E N -1.345 118.897 120.200 0.069 0.000 2.394 42 E HA 0.115 4.465 4.350 -0.000 0.000 0.191 42 E C 0.197 176.826 176.600 0.050 0.000 1.044 42 E CA 0.030 56.465 56.400 0.059 0.000 0.939 42 E CB -0.003 29.730 29.700 0.054 0.000 1.089 42 E HN 0.292 nan 8.360 nan 0.000 0.456 43 K N -0.535 119.896 120.400 0.052 0.000 2.303 43 K HA 0.572 4.892 4.320 -0.000 0.000 0.233 43 K C 0.363 176.987 176.600 0.041 0.000 1.046 43 K CA -0.890 55.423 56.287 0.043 0.000 0.895 43 K CB 1.565 34.091 32.500 0.044 0.000 1.220 43 K HN 0.059 nan 8.250 nan 0.000 0.470 44 G N 0.196 109.016 108.800 0.033 0.000 2.557 44 G HA2 0.427 4.387 3.960 -0.000 0.000 0.302 44 G HA3 0.427 4.387 3.960 -0.000 0.000 0.302 44 G C -0.307 174.611 174.900 0.031 0.000 1.311 44 G CA -0.895 44.220 45.100 0.025 0.000 1.030 44 G HN 0.353 nan 8.290 nan 0.000 0.509 45 L N -0.086 121.148 121.223 0.019 0.000 2.506 45 L HA 0.269 4.609 4.340 -0.000 0.000 0.281 45 L C 0.451 177.358 176.870 0.062 0.000 1.228 45 L CA 0.439 55.298 54.840 0.033 0.000 0.850 45 L CB 0.706 42.763 42.059 -0.004 0.000 1.110 45 L HN 0.699 nan 8.230 nan 0.000 0.496 46 E N 2.252 122.511 120.200 0.099 0.000 2.287 46 E HA 0.135 4.484 4.350 -0.000 0.000 0.274 46 E C -1.400 175.334 176.600 0.225 0.000 0.896 46 E CA -0.819 55.666 56.400 0.141 0.000 0.788 46 E CB 1.001 30.757 29.700 0.094 0.000 1.244 46 E HN 0.448 nan 8.360 nan 0.000 0.408 47 W N 5.447 126.806 121.300 0.099 0.000 2.181 47 W HA 0.248 4.908 4.660 -0.000 0.000 0.335 47 W C -0.396 176.252 176.519 0.215 0.000 1.310 47 W CA 0.099 57.547 57.345 0.171 0.000 1.226 47 W CB 1.169 30.712 29.460 0.139 0.000 1.155 47 W HN 0.441 nan 8.180 nan 0.000 0.565 48 V N 3.983 123.535 119.914 -0.604 0.000 2.854 48 V HA 0.495 4.615 4.120 -0.000 0.000 0.236 48 V C 0.618 176.187 176.094 -0.875 0.000 1.157 48 V CA 0.842 62.860 62.300 -0.469 0.000 1.187 48 V CB -0.283 31.576 31.823 0.059 0.000 0.949 48 V HN 0.734 nan 8.190 nan 0.000 0.488 49 A N -1.169 121.082 122.820 -0.947 0.000 2.610 49 A HA 0.767 5.087 4.320 -0.000 0.000 0.291 49 A C -2.243 175.403 177.584 0.103 0.000 1.086 49 A CA -0.340 51.433 52.037 -0.440 0.000 0.677 49 A CB 1.560 20.622 19.000 0.102 0.000 1.278 49 A HN 0.275 nan 8.150 nan 0.000 0.414 50 Y N 0.280 120.731 120.300 0.252 0.000 2.504 50 Y HA 0.777 5.327 4.550 -0.000 0.000 0.344 50 Y C -0.855 175.043 175.900 -0.003 0.000 1.023 50 Y CA -0.583 57.705 58.100 0.312 0.000 1.020 50 Y CB 1.471 40.370 38.460 0.733 0.000 1.282 50 Y HN 0.988 nan 8.280 nan 0.000 0.454 51 I N 1.816 121.829 120.570 -0.928 0.000 3.631 51 I HA 0.351 4.520 4.170 -0.000 0.000 0.294 51 I C 0.218 175.785 176.117 -0.917 0.000 1.154 51 I CA -0.307 60.578 61.300 -0.692 0.000 1.092 51 I CB 2.023 39.839 38.000 -0.307 0.000 1.367 51 I HN 0.720 nan 8.210 nan 0.000 0.470 52 S N -0.474 115.095 115.700 -0.219 0.000 2.486 52 S HA 0.135 4.605 4.470 -0.000 0.000 0.220 52 S C 1.414 175.918 174.600 -0.160 0.000 1.011 52 S CA 0.439 58.502 58.200 -0.228 0.000 0.921 52 S CB 0.117 63.199 63.200 -0.196 0.000 0.785 52 S HN 0.821 nan 8.310 nan 0.000 0.517 53 G N 0.520 109.248 108.800 -0.120 0.000 2.985 53 G HA2 0.295 4.255 3.960 -0.000 0.000 0.209 53 G HA3 0.295 4.255 3.960 -0.000 0.000 0.209 53 G C 0.554 175.411 174.900 -0.071 0.000 1.165 53 G CA 0.262 45.314 45.100 -0.079 0.000 0.776 53 G HN 0.609 nan 8.290 nan 0.000 0.541 54 S N -0.677 114.962 115.700 -0.102 0.000 3.380 54 S HA -0.273 4.197 4.470 -0.000 0.000 0.300 54 S C 1.873 176.433 174.600 -0.067 0.000 1.255 54 S CA 1.052 59.200 58.200 -0.085 0.000 0.963 54 S CB -1.881 61.298 63.200 -0.036 0.000 1.106 54 S HN 0.879 nan 8.310 nan 0.000 0.629 55 S N -1.063 114.597 115.700 -0.068 0.000 2.470 55 S HA 0.204 4.674 4.470 -0.000 0.000 0.225 55 S C 0.672 175.235 174.600 -0.061 0.000 1.006 55 S CA 0.300 58.472 58.200 -0.045 0.000 0.934 55 S CB 0.240 63.421 63.200 -0.031 0.000 0.778 55 S HN 0.480 nan 8.310 nan 0.000 0.517 56 T N 2.225 116.714 114.554 -0.108 0.000 2.824 56 T HA 0.693 5.043 4.350 -0.000 0.000 0.282 56 T C -0.901 173.628 174.700 -0.285 0.000 0.993 56 T CA -0.428 61.564 62.100 -0.181 0.000 0.967 56 T CB 1.304 70.085 68.868 -0.146 0.000 0.960 56 T HN 0.177 nan 8.240 nan 0.000 0.441 57 I N 3.360 123.717 120.570 -0.355 0.000 2.571 57 I HA 0.412 4.582 4.170 -0.000 0.000 0.289 57 I C -1.512 174.372 176.117 -0.387 0.000 1.115 57 I CA -0.945 60.132 61.300 -0.371 0.000 1.045 57 I CB 1.923 39.758 38.000 -0.276 0.000 1.238 57 I HN 0.519 nan 8.210 nan 0.000 0.424 58 Y N 5.217 125.527 120.300 0.017 0.000 2.446 58 Y HA 0.604 5.154 4.550 -0.000 0.000 0.345 58 Y C -0.803 175.127 175.900 0.049 0.000 0.984 58 Y CA -1.243 56.976 58.100 0.198 0.000 1.058 58 Y CB 1.575 40.373 38.460 0.563 0.000 1.220 58 Y HN 0.278 nan 8.280 nan 0.000 0.455 59 Y N 0.340 120.962 120.300 0.537 0.000 2.462 59 Y HA 0.710 5.259 4.550 -0.000 0.000 0.346 59 Y C 0.194 176.282 175.900 0.312 0.000 0.976 59 Y CA -1.701 56.549 58.100 0.250 0.000 1.044 59 Y CB 1.587 40.139 38.460 0.154 0.000 1.230 59 Y HN 0.720 nan 8.280 nan 0.000 0.455 60 A N 1.652 124.654 122.820 0.304 0.000 2.445 60 A HA 0.136 4.456 4.320 -0.000 0.000 0.242 60 A C 0.914 178.617 177.584 0.198 0.000 1.075 60 A CA -0.221 52.023 52.037 0.345 0.000 0.777 60 A CB 0.173 19.286 19.000 0.189 0.000 1.013 60 A HN 0.890 nan 8.150 nan 0.000 0.493 61 D N 1.353 121.857 120.400 0.174 0.000 2.158 61 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 61 D C 1.874 178.189 176.300 0.024 0.000 0.995 61 D CA 2.197 56.256 54.000 0.098 0.000 0.846 61 D CB -0.413 40.436 40.800 0.083 0.000 0.941 61 D HN 0.655 nan 8.370 nan 0.000 0.456 62 T N 0.534 115.089 114.554 0.000 0.000 2.665 62 T HA -0.137 4.213 4.350 -0.000 0.000 0.268 62 T C 2.011 176.590 174.700 -0.202 0.000 1.035 62 T CA 1.857 63.916 62.100 -0.069 0.000 1.151 62 T CB -0.181 68.651 68.868 -0.061 0.000 0.862 62 T HN 0.216 nan 8.240 nan 0.000 0.438 63 V N -1.136 118.580 119.914 -0.331 0.000 3.621 63 V HA 0.414 4.534 4.120 -0.000 0.000 0.285 63 V C 0.622 176.493 176.094 -0.372 0.000 1.346 63 V CA -0.460 61.425 62.300 -0.693 0.000 1.104 63 V CB -0.637 30.395 31.823 -1.318 0.000 0.913 63 V HN 0.153 nan 8.190 nan 0.000 0.432 64 K N 1.853 122.160 120.400 -0.155 0.000 2.430 64 K HA 0.403 4.723 4.320 -0.000 0.000 0.280 64 K C 1.276 177.801 176.600 -0.126 0.000 1.063 64 K CA 1.278 57.510 56.287 -0.091 0.000 1.071 64 K CB -0.245 32.291 32.500 0.060 0.000 0.899 64 K HN 0.790 nan 8.250 nan 0.000 0.473 65 G N 3.959 112.631 108.800 -0.213 0.000 2.176 65 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 65 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 65 G C 0.739 175.596 174.900 -0.073 0.000 0.986 65 G CA 0.336 45.364 45.100 -0.119 0.000 0.643 65 G HN 0.682 nan 8.290 nan 0.000 0.522 66 R N -1.469 119.008 120.500 -0.038 0.000 2.435 66 R HA 0.384 4.724 4.340 -0.000 0.000 0.221 66 R C -0.140 176.373 176.300 0.356 0.000 0.885 66 R CA 0.039 56.224 56.100 0.141 0.000 1.018 66 R CB 0.591 31.010 30.300 0.197 0.000 1.259 66 R HN 0.234 nan 8.270 nan 0.000 0.597 67 F N 0.524 120.335 119.950 -0.232 0.000 2.492 67 F HA 0.456 4.983 4.527 -0.000 0.000 0.327 67 F C 0.152 175.756 175.800 -0.327 0.000 1.079 67 F CA -1.111 56.759 58.000 -0.216 0.000 0.967 67 F CB 2.131 41.050 39.000 -0.135 0.000 1.169 67 F HN -0.343 nan 8.300 nan 0.000 0.472 68 T N 4.180 118.763 114.554 0.049 0.000 2.890 68 T HA 0.438 4.788 4.350 -0.000 0.000 0.295 68 T C -0.515 174.350 174.700 0.274 0.000 0.993 68 T CA -0.363 61.829 62.100 0.154 0.000 0.979 68 T CB 1.059 69.969 68.868 0.070 0.000 0.967 68 T HN 0.485 nan 8.240 nan 0.000 0.441 69 I N 3.799 124.658 120.570 0.481 0.000 2.440 69 I HA 0.629 4.799 4.170 -0.000 0.000 0.294 69 I C 0.008 176.279 176.117 0.256 0.000 0.995 69 I CA 0.155 61.659 61.300 0.339 0.000 1.306 69 I CB 0.713 38.906 38.000 0.321 0.000 1.407 69 I HN 0.788 nan 8.210 nan 0.000 0.501 70 S N 6.804 122.678 115.700 0.289 0.000 2.656 70 S HA 0.774 5.244 4.470 -0.000 0.000 0.273 70 S C -1.015 173.790 174.600 0.342 0.000 1.168 70 S CA -1.092 57.272 58.200 0.273 0.000 0.817 70 S CB 2.195 65.549 63.200 0.257 0.000 1.146 70 S HN 0.856 nan 8.310 nan 0.000 0.475 71 R N -0.384 120.299 120.500 0.304 0.000 2.710 71 R HA 0.674 5.014 4.340 -0.000 0.000 0.270 71 R C -2.286 174.201 176.300 0.312 0.000 1.021 71 R CA -0.773 55.492 56.100 0.275 0.000 0.889 71 R CB 1.358 31.738 30.300 0.134 0.000 1.243 71 R HN 0.573 nan 8.270 nan 0.000 0.464 72 D N 0.939 121.531 120.400 0.320 0.000 2.404 72 D HA 0.187 4.827 4.640 -0.000 0.000 0.267 72 D C -0.271 176.189 176.300 0.267 0.000 1.194 72 D CA -0.423 53.741 54.000 0.275 0.000 0.910 72 D CB 1.010 42.000 40.800 0.317 0.000 1.090 72 D HN 0.507 nan 8.370 nan 0.000 0.511 73 N N 2.095 120.951 118.700 0.260 0.000 2.060 73 N HA -0.136 4.603 4.740 -0.000 0.000 0.195 73 N C -1.080 174.551 175.510 0.202 0.000 1.028 73 N CA 1.286 54.510 53.050 0.291 0.000 0.861 73 N CB -0.689 37.868 38.487 0.117 0.000 1.029 73 N HN 0.497 nan 8.380 nan 0.000 0.428 74 P HA -0.026 nan 4.420 nan 0.000 0.236 74 P C 0.582 177.883 177.300 0.002 0.000 1.177 74 P CA 1.083 64.209 63.100 0.043 0.000 0.773 74 P CB 0.171 31.892 31.700 0.035 0.000 0.878 75 K N 0.117 120.519 120.400 0.003 0.000 2.399 75 K HA 0.123 4.443 4.320 -0.000 0.000 0.204 75 K C 0.073 176.549 176.600 -0.206 0.000 1.023 75 K CA -0.185 56.070 56.287 -0.053 0.000 1.127 75 K CB -0.409 32.105 32.500 0.023 0.000 0.856 75 K HN -0.258 nan 8.250 nan 0.000 0.514 76 N N 1.134 119.627 118.700 -0.345 0.000 2.701 76 N HA -0.165 4.575 4.740 -0.000 0.000 0.250 76 N C -1.500 173.284 175.510 -1.210 0.000 1.046 76 N CA 1.446 53.905 53.050 -0.985 0.000 0.733 76 N CB -0.873 37.198 38.487 -0.693 0.000 0.973 76 N HN 0.188 nan 8.380 nan 0.000 0.541 77 T N -0.179 113.913 114.554 -0.770 0.000 2.893 77 T HA 0.622 4.972 4.350 -0.000 0.000 0.293 77 T C -0.452 174.032 174.700 -0.361 0.000 1.027 77 T CA -0.650 61.102 62.100 -0.582 0.000 0.988 77 T CB 2.294 70.842 68.868 -0.534 0.000 1.043 77 T HN 0.136 nan 8.240 nan 0.000 0.461 78 L N 2.564 123.590 121.223 -0.327 0.000 2.330 78 L HA 0.874 5.214 4.340 -0.000 0.000 0.271 78 L C -1.769 174.926 176.870 -0.292 0.000 1.013 78 L CA -0.502 54.287 54.840 -0.086 0.000 0.816 78 L CB 0.953 43.060 42.059 0.080 0.000 1.287 78 L HN 0.581 nan 8.230 nan 0.000 0.435 79 F N 3.899 124.080 119.950 0.385 0.000 2.603 79 F HA 0.642 5.169 4.527 -0.000 0.000 0.317 79 F C -0.776 175.155 175.800 0.219 0.000 1.066 79 F CA -0.812 57.355 58.000 0.278 0.000 0.941 79 F CB 1.876 40.947 39.000 0.118 0.000 1.291 79 F HN 0.225 nan 8.300 nan 0.000 0.472 80 L N 3.131 124.400 121.223 0.077 0.000 2.568 80 L HA 0.385 4.725 4.340 -0.000 0.000 0.262 80 L C -1.231 175.436 176.870 -0.339 0.000 0.980 80 L CA -0.403 54.236 54.840 -0.334 0.000 0.882 80 L CB 1.276 42.606 42.059 -1.215 0.000 1.198 80 L HN 0.769 nan 8.230 nan 0.000 0.425 81 Q N 4.105 123.779 119.800 -0.209 0.000 2.299 81 Q HA 0.739 5.079 4.340 -0.000 0.000 0.246 81 Q C -1.670 174.074 176.000 -0.427 0.000 0.935 81 Q CA 0.117 55.767 55.803 -0.255 0.000 0.887 81 Q CB 1.406 30.058 28.738 -0.143 0.000 1.223 81 Q HN 0.673 nan 8.270 nan 0.000 0.439 82 L N 3.101 124.353 121.223 0.048 0.000 2.905 82 L HA 0.405 4.745 4.340 -0.000 0.000 0.260 82 L C -0.988 175.930 176.870 0.080 0.000 0.933 82 L CA -0.509 54.377 54.840 0.075 0.000 1.034 82 L CB 1.893 43.960 42.059 0.014 0.000 1.550 82 L HN 0.572 nan 8.230 nan 0.000 0.480 83 R N 0.053 120.617 120.500 0.107 0.000 2.674 83 R HA 0.435 4.775 4.340 -0.000 0.000 0.266 83 R C 1.299 177.660 176.300 0.102 0.000 1.016 83 R CA 0.156 56.308 56.100 0.087 0.000 1.062 83 R CB 1.544 31.891 30.300 0.077 0.000 1.142 83 R HN 0.669 nan 8.270 nan 0.000 0.517 84 S N 0.366 116.119 115.700 0.088 0.000 2.402 84 S HA -0.212 4.258 4.470 -0.000 0.000 0.233 84 S C 1.124 175.790 174.600 0.110 0.000 1.030 84 S CA 1.476 59.734 58.200 0.098 0.000 1.003 84 S CB -0.293 62.956 63.200 0.082 0.000 0.813 84 S HN 0.616 nan 8.310 nan 0.000 0.477 85 E N 1.675 121.934 120.200 0.100 0.000 2.331 85 E HA -0.070 4.280 4.350 -0.000 0.000 0.199 85 E C 1.042 177.725 176.600 0.138 0.000 1.008 85 E CA 1.157 57.616 56.400 0.099 0.000 0.843 85 E CB -0.355 29.389 29.700 0.073 0.000 0.761 85 E HN 0.610 nan 8.360 nan 0.000 0.507 86 D N -0.447 120.067 120.400 0.189 0.000 2.348 86 D HA -0.020 4.620 4.640 -0.000 0.000 0.211 86 D C -0.103 176.399 176.300 0.337 0.000 0.998 86 D CA 0.450 54.639 54.000 0.315 0.000 0.873 86 D CB -0.034 40.992 40.800 0.376 0.000 0.925 86 D HN -0.032 nan 8.370 nan 0.000 0.524 87 T N 1.478 116.166 114.554 0.223 0.000 2.751 87 T HA 0.471 4.821 4.350 -0.000 0.000 0.279 87 T C 0.164 174.979 174.700 0.192 0.000 0.941 87 T CA 0.099 62.321 62.100 0.203 0.000 1.192 87 T CB 0.213 69.173 68.868 0.155 0.000 0.883 87 T HN 0.156 nan 8.240 nan 0.000 0.534 88 A N 3.994 126.959 122.820 0.242 0.000 2.483 88 A HA 0.705 5.025 4.320 -0.000 0.000 0.294 88 A C -1.287 176.383 177.584 0.142 0.000 1.077 88 A CA -1.009 51.095 52.037 0.113 0.000 0.633 88 A CB 0.953 19.918 19.000 -0.058 0.000 1.318 88 A HN 0.619 nan 8.150 nan 0.000 0.455 89 M N 1.153 120.777 119.600 0.041 0.000 2.084 89 M HA 0.616 5.096 4.480 -0.000 0.000 0.351 89 M C -1.823 174.417 176.300 -0.099 0.000 1.240 89 M CA -0.013 55.285 55.300 -0.003 0.000 1.083 89 M CB -0.118 32.468 32.600 -0.023 0.000 1.593 89 M HN 0.472 nan 8.290 nan 0.000 0.463 90 Y N 4.867 125.121 120.300 -0.077 0.000 2.320 90 Y HA 0.494 5.044 4.550 -0.000 0.000 0.334 90 Y C -1.186 174.770 175.900 0.094 0.000 1.055 90 Y CA -0.060 58.125 58.100 0.143 0.000 1.143 90 Y CB 0.815 39.370 38.460 0.159 0.000 1.193 90 Y HN 0.526 nan 8.280 nan 0.000 0.477 91 Y N 1.601 122.204 120.300 0.504 0.000 2.391 91 Y HA 0.501 5.051 4.550 -0.000 0.000 0.341 91 Y C 0.054 176.005 175.900 0.085 0.000 0.965 91 Y CA -1.685 56.592 58.100 0.296 0.000 1.067 91 Y CB 1.071 39.643 38.460 0.187 0.000 1.199 91 Y HN 0.728 nan 8.280 nan 0.000 0.450 92 c N 0.730 119.206 118.600 -0.205 0.000 2.382 92 c HA 1.013 5.582 4.570 -0.000 0.000 0.363 92 c C 0.196 174.176 174.090 -0.183 0.000 1.213 92 c CA -0.595 55.321 56.329 -0.689 0.000 2.363 92 c CB 0.354 42.228 42.510 -1.059 0.000 2.397 92 c HN 1.069 nan 8.230 nan 0.000 0.573 93 A N 1.646 124.371 122.820 -0.158 0.000 2.574 93 A HA 0.756 5.076 4.320 -0.000 0.000 0.297 93 A C -0.552 176.963 177.584 -0.115 0.000 1.062 93 A CA -0.714 51.291 52.037 -0.053 0.000 0.686 93 A CB 0.936 19.962 19.000 0.043 0.000 1.285 93 A HN 1.055 nan 8.150 nan 0.000 0.403 94 R N 0.587 120.998 120.500 -0.148 0.000 2.594 94 R HA 0.345 4.685 4.340 -0.000 0.000 0.272 94 R C 1.597 177.827 176.300 -0.117 0.000 1.074 94 R CA 0.913 56.890 56.100 -0.205 0.000 1.105 94 R CB 0.617 30.633 30.300 -0.473 0.000 1.008 94 R HN 1.018 nan 8.270 nan 0.000 0.472 95 G N 2.044 110.824 108.800 -0.032 0.000 2.550 95 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.222 95 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.222 95 G C 0.641 175.678 174.900 0.228 0.000 1.113 95 G CA 1.330 46.508 45.100 0.130 0.000 0.748 95 G HN 0.873 nan 8.290 nan 0.000 0.585 96 D N -1.875 118.612 120.400 0.146 0.000 2.368 96 D HA 0.036 4.676 4.640 -0.000 0.000 0.218 96 D C 0.113 176.552 176.300 0.231 0.000 1.112 96 D CA -0.990 53.126 54.000 0.193 0.000 0.834 96 D CB -0.559 40.366 40.800 0.208 0.000 0.953 96 D HN 0.378 nan 8.370 nan 0.000 0.505 97 Y N -0.513 119.873 120.300 0.144 0.000 3.589 97 Y HA -0.292 4.258 4.550 -0.000 0.000 0.218 97 Y C -0.241 175.678 175.900 0.032 0.000 1.234 97 Y CA -0.165 57.981 58.100 0.076 0.000 1.576 97 Y CB -2.984 35.493 38.460 0.028 0.000 1.487 97 Y HN 0.238 nan 8.280 nan 0.000 0.616 98 Y N 1.276 121.567 120.300 -0.014 0.000 2.620 98 Y HA 0.381 4.931 4.550 -0.000 0.000 0.330 98 Y C 1.298 177.163 175.900 -0.059 0.000 1.186 98 Y CA -0.028 58.030 58.100 -0.071 0.000 1.467 98 Y CB 0.496 38.833 38.460 -0.206 0.000 1.262 98 Y HN 0.307 nan 8.280 nan 0.000 0.550 99 G N 3.299 111.860 108.800 -0.399 0.000 2.554 99 G HA2 0.423 4.383 3.960 -0.000 0.000 0.238 99 G HA3 0.423 4.383 3.960 -0.000 0.000 0.238 99 G C 0.084 174.958 174.900 -0.042 0.000 1.259 99 G CA 0.194 45.168 45.100 -0.211 0.000 0.843 99 G HN 1.116 nan 8.290 nan 0.000 0.582 100 G N -0.686 108.089 108.800 -0.042 0.000 2.772 100 G HA2 0.777 4.737 3.960 -0.000 0.000 0.284 100 G HA3 0.777 4.737 3.960 -0.000 0.000 0.284 100 G C -0.423 174.338 174.900 -0.232 0.000 1.217 100 G CA 0.149 45.193 45.100 -0.094 0.000 0.831 100 G HN 1.262 nan 8.290 nan 0.000 0.523 101 A N -1.306 121.249 122.820 -0.442 0.000 2.272 101 A HA 0.566 4.886 4.320 -0.000 0.000 0.275 101 A C 0.773 178.038 177.584 -0.532 0.000 1.096 101 A CA -0.341 51.179 52.037 -0.863 0.000 0.822 101 A CB 0.249 17.966 19.000 -2.139 0.000 1.088 101 A HN 0.665 nan 8.150 nan 0.000 0.495 102 Y N -0.385 119.561 120.300 -0.590 0.000 2.333 102 Y HA -0.185 4.365 4.550 -0.000 0.000 0.290 102 Y C 2.053 177.905 175.900 -0.079 0.000 1.144 102 Y CA 1.601 59.566 58.100 -0.224 0.000 1.228 102 Y CB -0.491 37.913 38.460 -0.092 0.000 0.985 102 Y HN 0.925 nan 8.280 nan 0.000 0.542 103 W N -0.548 120.840 121.300 0.146 0.000 2.476 103 W HA 0.422 5.082 4.660 -0.000 0.000 0.281 103 W C 1.060 177.607 176.519 0.047 0.000 1.230 103 W CA 1.101 58.480 57.345 0.057 0.000 1.287 103 W CB -0.777 28.706 29.460 0.039 0.000 1.108 103 W HN 0.069 nan 8.180 nan 0.000 0.567 104 G N -0.266 108.589 108.800 0.092 0.000 2.455 104 G HA2 0.319 4.279 3.960 -0.000 0.000 0.223 104 G HA3 0.319 4.279 3.960 -0.000 0.000 0.223 104 G C -1.793 173.169 174.900 0.103 0.000 1.226 104 G CA -0.738 44.455 45.100 0.156 0.000 0.948 104 G HN 0.156 nan 8.290 nan 0.000 0.478 105 Q N -0.527 119.393 119.800 0.200 0.000 2.331 105 Q HA 0.617 4.957 4.340 -0.000 0.000 0.272 105 Q C 0.126 176.260 176.000 0.224 0.000 1.062 105 Q CA 1.181 57.126 55.803 0.237 0.000 0.806 105 Q CB 1.727 30.634 28.738 0.281 0.000 1.312 105 Q HN 2.524 nan 8.270 nan 0.000 0.431 106 G N 1.043 109.910 108.800 0.113 0.000 2.760 106 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.246 106 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.246 106 G C -0.914 173.946 174.900 -0.067 0.000 1.359 106 G CA -0.321 44.580 45.100 -0.332 0.000 0.861 106 G HN 0.894 nan 8.290 nan 0.000 0.541 107 T N -0.729 113.769 114.554 -0.093 0.000 3.172 107 T HA 0.519 4.869 4.350 -0.000 0.000 0.320 107 T C -0.782 173.940 174.700 0.036 0.000 1.085 107 T CA 0.029 62.144 62.100 0.024 0.000 1.052 107 T CB 1.060 69.979 68.868 0.085 0.000 1.107 107 T HN 1.774 nan 8.240 nan 0.000 0.458 108 L N 6.579 127.808 121.223 0.010 0.000 2.305 108 L HA 0.837 5.177 4.340 -0.000 0.000 0.281 108 L C -0.592 176.293 176.870 0.026 0.000 1.085 108 L CA -0.210 54.653 54.840 0.039 0.000 0.813 108 L CB 1.193 43.253 42.059 0.001 0.000 1.157 108 L HN 0.483 nan 8.230 nan 0.000 0.436 109 V N 4.380 124.345 119.914 0.085 0.000 2.482 109 V HA 0.615 4.735 4.120 -0.000 0.000 0.295 109 V C -0.492 175.649 176.094 0.078 0.000 1.026 109 V CA 0.030 62.344 62.300 0.025 0.000 0.856 109 V CB 1.738 33.502 31.823 -0.099 0.000 1.001 109 V HN 0.917 nan 8.190 nan 0.000 0.424 110 T N 6.253 120.832 114.554 0.042 0.000 2.795 110 T HA 0.568 4.917 4.350 -0.000 0.000 0.282 110 T C -0.320 174.438 174.700 0.097 0.000 0.980 110 T CA -0.293 61.854 62.100 0.079 0.000 1.012 110 T CB 1.451 70.338 68.868 0.032 0.000 0.936 110 T HN 0.662 nan 8.240 nan 0.000 0.457 111 V N 3.375 123.363 119.914 0.125 0.000 2.294 111 V HA 0.681 4.801 4.120 -0.000 0.000 0.272 111 V C 0.261 176.445 176.094 0.148 0.000 1.027 111 V CA -0.105 62.262 62.300 0.111 0.000 0.823 111 V CB 0.602 32.484 31.823 0.097 0.000 1.030 111 V HN 0.985 nan 8.190 nan 0.000 0.457 112 S N 3.233 119.038 115.700 0.174 0.000 3.047 112 S HA 0.825 5.294 4.470 -0.000 0.000 0.308 112 S C -0.165 174.517 174.600 0.136 0.000 1.245 112 S CA 0.349 58.662 58.200 0.188 0.000 1.109 112 S CB 0.922 64.341 63.200 0.366 0.000 1.417 112 S HN 0.950 nan 8.310 nan 0.000 0.555 116 T N 2.702 117.425 114.554 0.282 0.000 2.901 116 T HA 0.433 4.783 4.350 -0.000 0.000 0.301 116 T C -0.466 174.394 174.700 0.266 0.000 1.012 116 T CA 0.435 62.744 62.100 0.347 0.000 1.135 116 T CB 0.453 69.450 68.868 0.215 0.000 0.936 116 T HN 0.525 nan 8.240 nan 0.000 0.539 117 T N 2.298 117.050 114.554 0.331 0.000 2.971 117 T HA 0.606 4.955 4.350 -0.000 0.000 0.304 117 T C -0.176 174.667 174.700 0.237 0.000 1.038 117 T CA -0.677 61.559 62.100 0.226 0.000 1.007 117 T CB 1.530 70.507 68.868 0.183 0.000 1.055 117 T HN 0.752 nan 8.240 nan 0.000 0.451 118 A N 4.741 127.664 122.820 0.172 0.000 2.351 118 A HA 0.731 5.051 4.320 -0.000 0.000 0.257 118 A C -2.168 175.449 177.584 0.054 0.000 1.087 118 A CA -1.178 50.943 52.037 0.141 0.000 0.798 118 A CB -0.154 18.906 19.000 0.099 0.000 1.033 118 A HN 0.546 nan 8.150 nan 0.000 0.488 119 P HA 0.316 nan 4.420 nan 0.000 0.278 119 P C -0.730 176.524 177.300 -0.077 0.000 1.266 119 P CA -0.406 62.684 63.100 -0.016 0.000 0.807 119 P CB 1.144 32.762 31.700 -0.137 0.000 1.094 120 S N -0.106 115.513 115.700 -0.134 0.000 2.530 120 S HA 0.334 4.804 4.470 -0.000 0.000 0.322 120 S C -0.159 174.091 174.600 -0.583 0.000 1.085 120 S CA -0.617 57.363 58.200 -0.365 0.000 1.096 120 S CB 0.675 63.658 63.200 -0.362 0.000 0.988 120 S HN 0.164 nan 8.310 nan 0.000 0.466 121 V N 4.924 124.536 119.914 -0.504 0.000 2.406 121 V HA 0.392 4.512 4.120 -0.000 0.000 0.272 121 V C -1.140 174.711 176.094 -0.405 0.000 1.043 121 V CA -0.363 61.719 62.300 -0.363 0.000 0.915 121 V CB -0.003 31.698 31.823 -0.204 0.000 0.988 121 V HN 0.746 nan 8.190 nan 0.000 0.466 122 Y N 6.259 126.575 120.300 0.026 0.000 2.409 122 Y HA 0.552 5.102 4.550 -0.000 0.000 0.343 122 Y C -2.252 173.679 175.900 0.052 0.000 0.973 122 Y CA -3.220 54.904 58.100 0.039 0.000 1.064 122 Y CB 2.135 40.621 38.460 0.043 0.000 1.207 122 Y HN 0.418 nan 8.280 nan 0.000 0.452 123 P HA 0.306 nan 4.420 nan 0.000 0.292 123 P C -1.039 176.358 177.300 0.160 0.000 1.287 123 P CA -0.244 62.963 63.100 0.179 0.000 0.800 123 P CB 1.444 33.244 31.700 0.166 0.000 0.945 124 L N 2.856 124.166 121.223 0.144 0.000 2.283 124 L HA 0.596 4.936 4.340 -0.000 0.000 0.281 124 L C 0.658 177.542 176.870 0.023 0.000 1.033 124 L CA -0.696 54.197 54.840 0.087 0.000 0.848 124 L CB 1.171 43.283 42.059 0.089 0.000 1.226 124 L HN 0.362 nan 8.230 nan 0.000 0.429 125 A N 4.987 127.827 122.820 0.034 0.000 2.294 125 A HA 0.777 5.097 4.320 -0.000 0.000 0.330 125 A C -2.111 175.476 177.584 0.005 0.000 1.133 125 A CA -1.488 50.549 52.037 0.001 0.000 0.836 125 A CB 1.102 20.204 19.000 0.171 0.000 1.190 125 A HN 0.418 nan 8.150 nan 0.000 0.492 126 P HA -0.031 nan 4.420 nan 0.000 0.201 126 P C 1.276 178.617 177.300 0.068 0.000 0.995 126 P CA 1.974 65.089 63.100 0.026 0.000 0.866 126 P CB 0.139 31.870 31.700 0.052 0.000 0.652 127 V N -2.997 116.980 119.914 0.106 0.000 0.414 127 V HA -0.359 3.761 4.120 -0.000 0.000 0.092 127 V C 1.543 177.671 176.094 0.057 0.000 2.653 127 V CA 2.518 64.868 62.300 0.083 0.000 3.769 127 V CB -1.887 29.975 31.823 0.066 0.000 1.032 127 V HN 0.489 nan 8.190 nan 0.000 1.086 128 C N -1.699 117.626 119.300 0.042 0.000 2.646 128 C HA 0.644 5.104 4.460 -0.000 0.000 0.428 128 C C 2.111 177.113 174.990 0.019 0.000 1.492 128 C CA 0.507 59.541 59.018 0.026 0.000 2.538 128 C CB -0.425 27.325 27.740 0.016 0.000 2.609 128 C HN 2.049 nan 8.230 nan 0.000 0.594 129 G N 3.924 112.729 108.800 0.009 0.000 2.042 129 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.249 129 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.249 129 G C -0.052 174.839 174.900 -0.016 0.000 0.736 129 G CA 1.242 46.334 45.100 -0.013 0.000 0.950 129 G HN 0.763 nan 8.290 nan 0.000 0.402 134 T N -0.754 113.798 114.554 -0.004 0.000 3.523 134 T HA 0.566 4.916 4.350 -0.000 0.000 0.288 134 T C 0.620 175.322 174.700 0.003 0.000 0.849 134 T CA 0.780 62.878 62.100 -0.002 0.000 0.961 134 T CB 0.117 68.983 68.868 -0.003 0.000 1.179 134 T HN 1.398 nan 8.240 nan 0.000 0.598 135 G N 0.843 109.647 108.800 0.005 0.000 2.600 135 G HA2 0.248 4.208 3.960 -0.000 0.000 0.072 135 G HA3 0.248 4.208 3.960 -0.000 0.000 0.072 135 G C -0.136 174.772 174.900 0.013 0.000 1.051 135 G CA 0.453 45.558 45.100 0.008 0.000 1.230 135 G HN 0.072 nan 8.290 nan 0.000 0.547 136 S N 1.085 116.793 115.700 0.013 0.000 2.720 136 S HA 0.330 4.800 4.470 -0.000 0.000 0.222 136 S C 0.569 175.181 174.600 0.020 0.000 0.958 136 S CA 0.741 58.952 58.200 0.018 0.000 0.943 136 S CB -0.373 62.836 63.200 0.016 0.000 0.779 136 S HN 0.918 nan 8.310 nan 0.000 0.526 137 S N 0.845 116.553 115.700 0.014 0.000 2.482 137 S HA 0.642 5.112 4.470 -0.000 0.000 0.303 137 S C -0.596 174.006 174.600 0.003 0.000 1.091 137 S CA -0.811 57.394 58.200 0.007 0.000 1.057 137 S CB 1.912 65.110 63.200 -0.003 0.000 1.031 137 S HN 0.073 nan 8.310 nan 0.000 0.485 138 V N 3.206 123.119 119.914 -0.001 0.000 2.435 138 V HA 0.763 4.883 4.120 -0.000 0.000 0.290 138 V C -0.053 175.978 176.094 -0.105 0.000 1.030 138 V CA -0.173 62.114 62.300 -0.023 0.000 0.881 138 V CB 1.420 33.267 31.823 0.041 0.000 0.983 138 V HN 1.167 nan 8.190 nan 0.000 0.445 139 T N 5.663 120.143 114.554 -0.124 0.000 2.824 139 T HA 0.780 5.129 4.350 -0.000 0.000 0.280 139 T C -0.751 173.797 174.700 -0.254 0.000 0.995 139 T CA -0.636 61.360 62.100 -0.174 0.000 1.009 139 T CB 1.422 70.232 68.868 -0.096 0.000 0.955 139 T HN 0.473 nan 8.240 nan 0.000 0.452 140 L N 1.878 122.888 121.223 -0.355 0.000 2.271 140 L HA 0.993 5.333 4.340 -0.000 0.000 0.265 140 L C 0.753 177.491 176.870 -0.219 0.000 1.013 140 L CA -0.488 54.125 54.840 -0.377 0.000 0.820 140 L CB 1.784 43.488 42.059 -0.591 0.000 1.352 140 L HN 1.137 nan 8.230 nan 0.000 0.443 141 G N -1.643 107.147 108.800 -0.018 0.000 2.687 141 G HA2 0.601 4.561 3.960 -0.000 0.000 0.291 141 G HA3 0.601 4.561 3.960 -0.000 0.000 0.291 141 G C -2.154 173.000 174.900 0.423 0.000 1.420 141 G CA -0.485 44.744 45.100 0.215 0.000 0.796 141 G HN 0.681 nan 8.290 nan 0.000 0.485 142 c N -0.077 118.774 118.600 0.419 0.000 2.701 142 c HA 0.737 5.307 4.570 -0.000 0.000 0.336 142 c C -1.453 172.754 174.090 0.195 0.000 1.123 142 c CA -0.656 55.825 56.329 0.254 0.000 1.326 142 c CB 0.622 43.170 42.510 0.063 0.000 1.833 142 c HN 0.843 nan 8.230 nan 0.000 0.473 143 L N 6.405 127.729 121.223 0.170 0.000 2.319 143 L HA 0.732 5.072 4.340 -0.000 0.000 0.281 143 L C -0.750 176.190 176.870 0.118 0.000 1.005 143 L CA -0.027 54.921 54.840 0.180 0.000 0.828 143 L CB 1.687 43.887 42.059 0.236 0.000 1.227 143 L HN 0.525 nan 8.230 nan 0.000 0.415 144 V N 5.823 125.803 119.914 0.111 0.000 2.294 144 V HA 0.454 4.574 4.120 -0.000 0.000 0.272 144 V C -0.134 176.082 176.094 0.202 0.000 1.027 144 V CA -0.613 61.733 62.300 0.076 0.000 0.823 144 V CB 0.562 32.413 31.823 0.046 0.000 1.030 144 V HN 0.805 nan 8.190 nan 0.000 0.457 145 K N 2.428 122.916 120.400 0.147 0.000 2.375 145 K HA 0.832 5.152 4.320 -0.000 0.000 0.249 145 K C 0.352 177.039 176.600 0.145 0.000 0.942 145 K CA -0.325 56.065 56.287 0.172 0.000 0.806 145 K CB 2.185 34.792 32.500 0.178 0.000 1.227 145 K HN 0.854 nan 8.250 nan 0.000 0.430 146 G N 1.766 110.620 108.800 0.090 0.000 2.291 146 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.271 146 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.271 146 G C -0.807 174.168 174.900 0.124 0.000 1.099 146 G CA 0.605 45.744 45.100 0.066 0.000 0.919 146 G HN 0.796 nan 8.290 nan 0.000 0.496 147 Y N -2.055 118.272 120.300 0.046 0.000 2.598 147 Y HA 0.903 5.453 4.550 -0.000 0.000 0.340 147 Y C -0.570 175.461 175.900 0.219 0.000 1.038 147 Y CA -3.219 54.872 58.100 -0.015 0.000 1.100 147 Y CB 1.603 39.868 38.460 -0.325 0.000 1.281 147 Y HN 0.552 nan 8.280 nan 0.000 0.488 148 F N 2.732 122.856 119.950 0.290 0.000 2.669 148 F HA 0.564 5.091 4.527 -0.000 0.000 0.315 148 F C -3.120 172.931 175.800 0.418 0.000 1.109 148 F CA -1.776 56.440 58.000 0.360 0.000 1.028 148 F CB 2.238 41.359 39.000 0.201 0.000 1.287 148 F HN 0.472 nan 8.300 nan 0.000 0.452 149 P HA 0.267 nan 4.420 nan 0.000 0.301 149 P C -1.031 176.189 177.300 -0.133 0.000 1.309 149 P CA -0.309 62.292 63.100 -0.831 0.000 0.782 149 P CB 1.487 32.693 31.700 -0.822 0.000 1.282 150 E N 0.264 120.253 120.200 -0.351 0.000 2.374 150 E HA 0.271 4.621 4.350 -0.000 0.000 0.260 150 E C -1.752 174.765 176.600 -0.139 0.000 1.101 150 E CA -1.202 55.048 56.400 -0.251 0.000 0.907 150 E CB 0.195 29.609 29.700 -0.477 0.000 1.014 150 E HN 0.417 nan 8.360 nan 0.000 0.427 151 P HA 0.364 nan 4.420 nan 0.000 0.304 151 P C -0.879 176.369 177.300 -0.087 0.000 1.310 151 P CA -0.554 62.487 63.100 -0.099 0.000 0.796 151 P CB 1.279 32.923 31.700 -0.092 0.000 1.297 152 V N -0.575 119.232 119.914 -0.179 0.000 2.760 152 V HA 0.364 4.484 4.120 -0.000 0.000 0.309 152 V C -0.312 175.684 176.094 -0.163 0.000 1.077 152 V CA -0.312 61.836 62.300 -0.253 0.000 0.910 152 V CB 2.313 33.789 31.823 -0.579 0.000 1.008 152 V HN 0.574 nan 8.190 nan 0.000 0.424 153 T N 6.025 120.493 114.554 -0.144 0.000 2.771 153 T HA 0.714 5.064 4.350 -0.000 0.000 0.281 153 T C -0.498 174.122 174.700 -0.134 0.000 0.982 153 T CA -0.131 61.904 62.100 -0.109 0.000 0.978 153 T CB 1.287 70.100 68.868 -0.092 0.000 0.930 153 T HN 0.513 nan 8.240 nan 0.000 0.447 163 S N -0.164 115.553 115.700 0.027 0.000 3.477 163 S HA -0.197 4.273 4.470 -0.000 0.000 0.357 163 S C 1.361 175.963 174.600 0.004 0.000 1.083 163 S CA 1.900 60.102 58.200 0.003 0.000 1.042 163 S CB -1.212 61.992 63.200 0.006 0.000 0.911 163 S HN 1.107 nan 8.310 nan 0.000 0.490 164 G N -1.098 107.715 108.800 0.021 0.000 2.213 164 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.236 164 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.236 164 G C 0.894 175.807 174.900 0.022 0.000 0.991 164 G CA 0.653 45.759 45.100 0.011 0.000 0.629 164 G HN 0.796 nan 8.290 nan 0.000 0.517 165 S N -0.560 115.163 115.700 0.039 0.000 2.368 165 S HA 0.063 4.532 4.470 -0.000 0.000 0.225 165 S C 0.976 175.601 174.600 0.042 0.000 1.030 165 S CA 1.146 59.367 58.200 0.036 0.000 0.999 165 S CB -0.000 63.226 63.200 0.044 0.000 0.844 165 S HN 0.568 nan 8.310 nan 0.000 0.459 166 L N 2.828 124.098 121.223 0.079 0.000 2.334 166 L HA 0.333 4.673 4.340 -0.000 0.000 0.286 166 L C 0.813 177.721 176.870 0.063 0.000 1.108 166 L CA -0.141 54.740 54.840 0.069 0.000 0.875 166 L CB 0.133 42.259 42.059 0.112 0.000 1.246 166 L HN 0.166 nan 8.230 nan 0.000 0.439 167 S N 0.542 116.247 115.700 0.008 0.000 2.575 167 S HA 0.188 4.658 4.470 -0.000 0.000 0.230 167 S C 0.888 175.453 174.600 -0.060 0.000 1.062 167 S CA -0.025 58.169 58.200 -0.011 0.000 0.913 167 S CB 0.010 63.199 63.200 -0.018 0.000 0.837 167 S HN 0.513 nan 8.310 nan 0.000 0.487 168 S N 1.035 116.694 115.700 -0.068 0.000 2.584 168 S HA 0.586 5.056 4.470 -0.000 0.000 0.273 168 S C 0.730 175.248 174.600 -0.137 0.000 1.311 168 S CA 0.560 58.705 58.200 -0.093 0.000 1.034 168 S CB 0.029 63.190 63.200 -0.064 0.000 0.939 168 S HN 1.481 nan 8.310 nan 0.000 0.513 172 H N 3.815 122.776 119.070 -0.181 0.000 2.658 172 H HA 0.536 5.092 4.556 -0.000 0.000 0.337 172 H C -0.833 174.222 175.328 -0.455 0.000 1.009 172 H CA -0.414 55.399 56.048 -0.392 0.000 1.231 172 H CB 2.240 31.631 29.762 -0.618 0.000 1.508 172 H HN 0.639 nan 8.280 nan 0.000 0.517 173 T N 5.071 119.469 114.554 -0.261 0.000 2.788 173 T HA 0.263 4.613 4.350 -0.000 0.000 0.296 173 T C 0.104 174.699 174.700 -0.176 0.000 1.009 173 T CA -0.599 61.442 62.100 -0.098 0.000 0.949 173 T CB -0.161 68.723 68.868 0.026 0.000 0.946 173 T HN 0.204 nan 8.240 nan 0.000 0.453 174 F N 4.750 124.781 119.950 0.134 0.000 2.429 174 F HA 0.340 4.867 4.527 -0.000 0.000 0.348 174 F C -1.396 174.465 175.800 0.102 0.000 1.109 174 F CA -2.433 55.632 58.000 0.107 0.000 1.232 174 F CB -0.015 39.039 39.000 0.091 0.000 1.157 174 F HN 0.309 nan 8.300 nan 0.000 0.564 175 P HA 0.074 nan 4.420 nan 0.000 0.266 175 P C -0.666 176.752 177.300 0.196 0.000 1.195 175 P CA -0.273 62.934 63.100 0.178 0.000 0.768 175 P CB 0.481 32.269 31.700 0.147 0.000 0.838 176 A N 3.020 125.948 122.820 0.180 0.000 2.498 176 A HA 0.295 4.614 4.320 -0.000 0.000 0.239 176 A C 0.022 177.747 177.584 0.235 0.000 1.068 176 A CA -0.041 52.124 52.037 0.214 0.000 0.766 176 A CB -0.085 19.020 19.000 0.174 0.000 1.003 176 A HN 0.385 nan 8.150 nan 0.000 0.497 177 V N 3.660 123.697 119.914 0.205 0.000 2.444 177 V HA 0.296 4.416 4.120 -0.000 0.000 0.294 177 V C -0.298 175.823 176.094 0.045 0.000 1.022 177 V CA -0.495 61.887 62.300 0.136 0.000 0.850 177 V CB 1.338 33.205 31.823 0.073 0.000 0.992 177 V HN 0.823 nan 8.190 nan 0.000 0.426 178 L N 4.882 126.066 121.223 -0.065 0.000 2.313 178 L HA 0.472 4.812 4.340 -0.000 0.000 0.282 178 L C -0.070 176.682 176.870 -0.197 0.000 1.092 178 L CA 0.793 55.408 54.840 -0.375 0.000 0.831 178 L CB 0.834 42.577 42.059 -0.527 0.000 1.159 178 L HN 0.814 nan 8.230 nan 0.000 0.442 179 Q N 3.976 123.662 119.800 -0.189 0.000 2.321 179 Q HA 0.624 4.964 4.340 -0.000 0.000 0.270 179 Q C -0.718 175.206 176.000 -0.127 0.000 1.032 179 Q CA -0.382 55.352 55.803 -0.115 0.000 0.784 179 Q CB 1.309 30.002 28.738 -0.075 0.000 1.264 179 Q HN 0.976 nan 8.270 nan 0.000 0.448 184 L N 0.074 121.175 121.223 -0.203 0.000 2.465 184 L HA 0.515 4.855 4.340 -0.000 0.000 0.257 184 L C -1.116 175.545 176.870 -0.348 0.000 0.988 184 L CA -0.867 53.888 54.840 -0.142 0.000 0.827 184 L CB 2.032 44.046 42.059 -0.074 0.000 1.397 184 L HN -0.154 nan 8.230 nan 0.000 0.410 185 Y N -0.480 119.561 120.300 -0.432 0.000 2.457 185 Y HA 0.715 5.265 4.550 -0.000 0.000 0.333 185 Y C 0.089 175.573 175.900 -0.695 0.000 1.119 185 Y CA -0.566 57.127 58.100 -0.679 0.000 1.143 185 Y CB 2.431 40.175 38.460 -1.193 0.000 1.230 185 Y HN 0.366 nan 8.280 nan 0.000 0.469 186 T N 3.758 118.233 114.554 -0.133 0.000 2.893 186 T HA 0.652 5.002 4.350 -0.000 0.000 0.293 186 T C -1.508 173.298 174.700 0.177 0.000 1.027 186 T CA -0.670 61.461 62.100 0.051 0.000 0.988 186 T CB 1.430 70.329 68.868 0.052 0.000 1.043 186 T HN 0.578 nan 8.240 nan 0.000 0.461 187 L N 1.952 123.340 121.223 0.276 0.000 2.409 187 L HA 0.912 5.252 4.340 -0.000 0.000 0.255 187 L C -1.346 175.663 176.870 0.232 0.000 1.027 187 L CA -0.446 54.556 54.840 0.270 0.000 0.834 187 L CB 2.160 44.407 42.059 0.313 0.000 1.426 187 L HN 0.855 nan 8.230 nan 0.000 0.411 188 S N 0.798 116.661 115.700 0.272 0.000 2.537 188 S HA 0.667 5.137 4.470 -0.000 0.000 0.271 188 S C -1.207 173.647 174.600 0.424 0.000 1.148 188 S CA -0.683 57.691 58.200 0.291 0.000 0.868 188 S CB 1.550 64.891 63.200 0.235 0.000 1.115 188 S HN 0.722 nan 8.310 nan 0.000 0.461 189 S N 0.900 116.849 115.700 0.416 0.000 2.542 189 S HA 0.859 5.329 4.470 -0.000 0.000 0.293 189 S C -0.690 174.224 174.600 0.523 0.000 1.089 189 S CA -0.269 58.223 58.200 0.488 0.000 0.961 189 S CB 1.493 65.015 63.200 0.536 0.000 1.062 189 S HN 1.500 nan 8.310 nan 0.000 0.483 190 S N 2.327 118.239 115.700 0.354 0.000 2.503 190 S HA 0.809 5.279 4.470 -0.000 0.000 0.301 190 S C -1.005 173.486 174.600 -0.182 0.000 1.087 190 S CA -0.676 57.607 58.200 0.138 0.000 1.042 190 S CB 1.534 64.892 63.200 0.262 0.000 1.043 190 S HN 0.903 nan 8.310 nan 0.000 0.489 191 V N 2.639 122.254 119.914 -0.498 0.000 2.577 191 V HA 0.682 4.802 4.120 -0.000 0.000 0.303 191 V C -0.948 174.910 176.094 -0.394 0.000 1.042 191 V CA -0.185 61.725 62.300 -0.648 0.000 0.872 191 V CB 2.097 33.155 31.823 -1.275 0.000 0.998 191 V HN 1.113 nan 8.190 nan 0.000 0.423 192 T N 6.888 121.292 114.554 -0.250 0.000 2.770 192 T HA 0.577 4.927 4.350 -0.000 0.000 0.297 192 T C -0.131 174.487 174.700 -0.137 0.000 0.997 192 T CA -0.212 61.795 62.100 -0.155 0.000 0.949 192 T CB 1.005 69.833 68.868 -0.067 0.000 0.941 192 T HN 0.976 nan 8.240 nan 0.000 0.457 193 V N 0.919 120.759 119.914 -0.122 0.000 3.234 193 V HA 0.882 5.002 4.120 -0.000 0.000 0.317 193 V C 0.452 176.535 176.094 -0.018 0.000 1.147 193 V CA -1.166 61.096 62.300 -0.064 0.000 1.037 193 V CB 1.240 33.038 31.823 -0.043 0.000 1.148 193 V HN 0.812 nan 8.190 nan 0.000 0.455 194 T N -0.989 113.571 114.554 0.011 0.000 2.909 194 T HA 0.291 4.641 4.350 -0.000 0.000 0.289 194 T C 1.284 176.018 174.700 0.056 0.000 1.005 194 T CA 0.249 62.364 62.100 0.025 0.000 1.084 194 T CB 1.005 69.887 68.868 0.023 0.000 0.975 194 T HN 1.459 nan 8.240 nan 0.000 0.509 195 S N 2.176 117.910 115.700 0.056 0.000 2.423 195 S HA -0.109 4.361 4.470 -0.000 0.000 0.238 195 S C 1.152 175.802 174.600 0.084 0.000 1.028 195 S CA 0.684 58.932 58.200 0.080 0.000 1.000 195 S CB -0.877 62.356 63.200 0.056 0.000 0.797 195 S HN 0.771 nan 8.310 nan 0.000 0.487 199 W N 4.593 125.892 121.300 -0.002 0.000 2.376 199 W HA 0.600 5.260 4.660 -0.000 0.000 0.322 199 W C -2.886 173.637 176.519 0.007 0.000 1.160 199 W CA -1.762 55.586 57.345 0.005 0.000 1.218 199 W CB 0.692 30.153 29.460 0.000 0.000 1.205 199 W HN 0.056 nan 8.180 nan 0.000 0.559 203 Q N 3.544 123.365 119.800 0.035 0.000 2.296 203 Q HA 0.483 4.822 4.340 -0.000 0.000 0.262 203 Q C -0.436 175.640 176.000 0.128 0.000 0.981 203 Q CA -0.051 55.795 55.803 0.072 0.000 0.905 203 Q CB 0.616 29.406 28.738 0.086 0.000 1.186 203 Q HN 0.547 nan 8.270 nan 0.000 0.399 204 S N 3.006 118.772 115.700 0.111 0.000 2.515 204 S HA 0.282 4.752 4.470 -0.000 0.000 0.285 204 S C 0.024 174.756 174.600 0.220 0.000 1.265 204 S CA -0.400 57.895 58.200 0.159 0.000 1.079 204 S CB 0.090 63.354 63.200 0.107 0.000 0.877 204 S HN 0.478 nan 8.310 nan 0.000 0.493 205 I N 3.235 124.002 120.570 0.328 0.000 2.362 205 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 205 I C 0.284 176.595 176.117 0.324 0.000 0.994 205 I CA -0.311 61.176 61.300 0.312 0.000 1.158 205 I CB 1.814 39.970 38.000 0.260 0.000 1.315 205 I HN 0.611 nan 8.210 nan 0.000 0.451 209 N N 3.415 121.865 118.700 -0.417 0.000 2.417 209 N HA 0.707 5.447 4.740 -0.000 0.000 0.274 209 N C -1.045 174.310 175.510 -0.259 0.000 0.987 209 N CA -0.537 52.364 53.050 -0.248 0.000 0.912 209 N CB 2.076 40.462 38.487 -0.170 0.000 1.177 209 N HN 0.528 nan 8.380 nan 0.000 0.490 210 V N 1.017 120.809 119.914 -0.204 0.000 2.540 210 V HA 0.851 4.971 4.120 -0.000 0.000 0.302 210 V C -0.613 175.394 176.094 -0.146 0.000 1.035 210 V CA -0.802 61.383 62.300 -0.191 0.000 0.873 210 V CB 1.555 33.257 31.823 -0.201 0.000 0.992 210 V HN 0.786 nan 8.190 nan 0.000 0.428 211 A N 2.856 125.593 122.820 -0.139 0.000 2.357 211 A HA 0.599 4.919 4.320 -0.000 0.000 0.295 211 A C -0.732 176.796 177.584 -0.094 0.000 1.121 211 A CA -0.464 51.508 52.037 -0.109 0.000 0.742 211 A CB 0.658 19.594 19.000 -0.107 0.000 1.181 211 A HN 0.994 nan 8.150 nan 0.000 0.454 212 H N 5.063 124.013 119.070 -0.199 0.000 2.643 212 H HA 0.259 4.815 4.556 -0.000 0.000 0.259 212 H C -2.091 173.143 175.328 -0.158 0.000 1.298 212 H CA -2.077 53.838 56.048 -0.221 0.000 1.301 212 H CB 1.050 30.677 29.762 -0.226 0.000 1.422 212 H HN 0.383 nan 8.280 nan 0.000 0.521 213 P HA -0.241 nan 4.420 nan 0.000 0.217 213 P C 1.450 178.512 177.300 -0.396 0.000 1.162 213 P CA 2.179 65.095 63.100 -0.305 0.000 0.901 213 P CB 0.094 31.634 31.700 -0.268 0.000 0.793 214 A N -0.688 121.778 122.820 -0.590 0.000 2.204 214 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 214 A C 1.833 179.197 177.584 -0.366 0.000 1.165 214 A CA 2.304 54.048 52.037 -0.488 0.000 0.671 214 A CB -1.229 17.475 19.000 -0.493 0.000 0.792 214 A HN 0.408 nan 8.150 nan 0.000 0.473 215 S N -4.048 111.418 115.700 -0.390 0.000 2.847 215 S HA 0.347 4.817 4.470 -0.000 0.000 0.254 215 S C 0.501 175.050 174.600 -0.085 0.000 1.039 215 S CA 0.731 58.856 58.200 -0.126 0.000 1.113 215 S CB -0.040 63.195 63.200 0.057 0.000 1.092 215 S HN 0.807 nan 8.310 nan 0.000 0.620 216 S N 1.071 116.693 115.700 -0.130 0.000 3.561 216 S HA -0.137 4.333 4.470 -0.000 0.000 0.318 216 S C 0.228 174.792 174.600 -0.059 0.000 1.181 216 S CA 1.067 59.214 58.200 -0.090 0.000 0.916 216 S CB -2.308 60.852 63.200 -0.066 0.000 0.966 216 S HN 0.803 nan 8.310 nan 0.000 0.550 217 T N 2.238 116.764 114.554 -0.047 0.000 2.882 217 T HA 0.573 4.923 4.350 -0.000 0.000 0.287 217 T C -0.031 174.642 174.700 -0.045 0.000 0.992 217 T CA -0.369 61.718 62.100 -0.022 0.000 1.076 217 T CB 1.249 70.132 68.868 0.025 0.000 0.961 217 T HN 0.071 nan 8.240 nan 0.000 0.490 218 K N 2.639 123.009 120.400 -0.050 0.000 2.651 218 K HA 0.430 4.750 4.320 -0.000 0.000 0.259 218 K C -1.531 175.031 176.600 -0.062 0.000 1.017 218 K CA -0.656 55.593 56.287 -0.064 0.000 0.897 218 K CB 1.236 33.700 32.500 -0.060 0.000 1.262 218 K HN 0.562 nan 8.250 nan 0.000 0.460 219 V N 0.511 120.377 119.914 -0.079 0.000 2.789 219 V HA 0.753 4.873 4.120 -0.000 0.000 0.311 219 V C -1.204 174.836 176.094 -0.089 0.000 1.073 219 V CA -0.617 61.638 62.300 -0.076 0.000 0.921 219 V CB 2.192 33.964 31.823 -0.084 0.000 1.009 219 V HN 0.567 nan 8.190 nan 0.000 0.426 220 D N 2.997 123.357 120.400 -0.066 0.000 2.391 220 D HA 0.616 5.256 4.640 -0.000 0.000 0.245 220 D C -0.892 175.383 176.300 -0.042 0.000 1.069 220 D CA -0.204 53.757 54.000 -0.066 0.000 0.831 220 D CB 2.100 42.876 40.800 -0.040 0.000 1.204 220 D HN 0.659 nan 8.370 nan 0.000 0.503 221 K N 1.342 121.713 120.400 -0.049 0.000 2.450 221 K HA 0.247 4.567 4.320 -0.000 0.000 0.257 221 K C -0.621 176.008 176.600 0.048 0.000 0.953 221 K CA -0.667 55.620 56.287 -0.001 0.000 0.844 221 K CB 1.367 33.858 32.500 -0.014 0.000 1.103 221 K HN 0.106 nan 8.250 nan 0.000 0.429 222 K N 5.250 125.703 120.400 0.089 0.000 2.258 222 K HA 0.246 4.566 4.320 -0.000 0.000 0.284 222 K C -0.325 176.400 176.600 0.209 0.000 1.051 222 K CA -0.562 55.815 56.287 0.150 0.000 0.923 222 K CB 0.530 33.109 32.500 0.132 0.000 1.046 222 K HN 0.481 nan 8.250 nan 0.000 0.474 223 I N 4.101 124.847 120.570 0.293 0.000 2.416 223 I HA 0.174 4.344 4.170 -0.000 0.000 0.288 223 I C 0.160 176.619 176.117 0.570 0.000 1.051 223 I CA 0.056 61.561 61.300 0.342 0.000 1.375 223 I CB 0.786 38.915 38.000 0.215 0.000 1.407 223 I HN 0.696 nan 8.210 nan 0.000 0.516 224 E N 6.789 127.282 120.200 0.489 0.000 2.256 224 E HA 0.465 4.815 4.350 -0.000 0.000 0.267 224 E C -2.447 174.436 176.600 0.473 0.000 0.892 224 E CA -1.893 54.752 56.400 0.408 0.000 0.775 224 E CB 1.729 31.535 29.700 0.176 0.000 1.207 224 E HN 0.334 nan 8.360 nan 0.000 0.420 225 P HA -0.046 nan 4.420 nan 0.000 0.264 225 P C -0.190 177.218 177.300 0.181 0.000 1.179 225 P CA 0.484 63.668 63.100 0.140 0.000 0.763 225 P CB 0.538 32.109 31.700 -0.214 0.000 0.806 226 R N -0.002 120.626 120.500 0.213 0.000 4.162 226 R HA 0.191 4.531 4.340 -0.000 0.000 0.090 226 R C -0.278 176.114 176.300 0.152 0.000 0.333 226 R CA 0.361 56.544 56.100 0.138 0.000 0.554 226 R CB -1.388 28.972 30.300 0.100 0.000 1.063 226 R HN 0.711 nan 8.270 nan 0.000 0.541 227 G N 0.000 108.864 108.800 0.107 0.000 5.446 227 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 227 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 227 G CA 0.000 45.149 45.100 0.082 0.000 0.502 227 G HN 0.000 nan 8.290 nan 0.000 0.925