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 2x89_1_C DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGGG SVQAGGSLRL ScAASGYTDS RYcMAWFRQA PGKEREWVAR DATA SEQUENCE INSGRDITYY ADSVKGRFTF SQDNAKNTVY LQMDSLEPED TATYYcATDI DATA SEQUENCE PLRcRDIVAK GGDGFRYWGQ GTQVTVSS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.888 176.000 -0.186 0.000 1.003 1 Q CA 0.000 55.747 55.803 -0.093 0.000 1.022 1 Q CB 0.000 28.687 28.738 -0.084 0.000 1.108 2 V N 3.980 123.722 119.914 -0.287 0.000 2.485 2 V HA 0.141 4.261 4.120 -0.000 0.000 0.287 2 V C -0.313 175.604 176.094 -0.294 0.000 1.022 2 V CA 0.733 62.702 62.300 -0.552 0.000 1.067 2 V CB 0.907 31.902 31.823 -1.379 0.000 0.967 2 V HN 0.218 nan 8.190 nan 0.000 0.479 3 Q N 4.385 124.034 119.800 -0.251 0.000 2.337 3 Q HA 0.550 4.890 4.340 -0.000 0.000 0.270 3 Q C -1.319 174.606 176.000 -0.126 0.000 1.043 3 Q CA -0.901 54.830 55.803 -0.120 0.000 0.794 3 Q CB 2.944 31.639 28.738 -0.073 0.000 1.281 3 Q HN 0.488 nan 8.270 nan 0.000 0.446 4 L N 2.260 123.447 121.223 -0.060 0.000 2.325 4 L HA 0.349 4.688 4.340 -0.000 0.000 0.278 4 L C -0.668 176.197 176.870 -0.010 0.000 1.023 4 L CA -0.239 54.568 54.840 -0.054 0.000 0.811 4 L CB 1.642 43.685 42.059 -0.026 0.000 1.249 4 L HN 0.491 nan 8.230 nan 0.000 0.431 5 Q N 2.501 122.298 119.800 -0.005 0.000 2.325 5 Q HA 0.558 4.898 4.340 -0.000 0.000 0.270 5 Q C -1.174 174.860 176.000 0.056 0.000 1.020 5 Q CA -0.518 55.303 55.803 0.031 0.000 0.785 5 Q CB 1.990 30.744 28.738 0.028 0.000 1.259 5 Q HN 0.544 nan 8.270 nan 0.000 0.452 6 E N 0.464 120.719 120.200 0.091 0.000 2.266 6 E HA 0.827 5.177 4.350 -0.000 0.000 0.268 6 E C -0.990 175.708 176.600 0.163 0.000 0.879 6 E CA -0.955 55.542 56.400 0.163 0.000 0.762 6 E CB 1.904 31.722 29.700 0.198 0.000 1.199 6 E HN 0.466 nan 8.360 nan 0.000 0.422 7 S N 0.965 116.778 115.700 0.189 0.000 2.625 7 S HA 0.734 5.204 4.470 -0.000 0.000 0.271 7 S C 0.502 175.153 174.600 0.086 0.000 1.161 7 S CA -0.104 58.167 58.200 0.117 0.000 0.820 7 S CB 1.328 64.586 63.200 0.097 0.000 1.137 7 S HN 1.453 nan 8.310 nan 0.000 0.470 8 G N -0.215 108.596 108.800 0.019 0.000 2.192 8 G HA2 0.062 4.022 3.960 -0.000 0.000 0.193 8 G HA3 0.062 4.022 3.960 -0.000 0.000 0.193 8 G C 0.761 175.588 174.900 -0.122 0.000 0.999 8 G CA 0.230 45.303 45.100 -0.045 0.000 0.659 8 G HN 1.453 nan 8.290 nan 0.000 0.503 9 G N -0.508 108.221 108.800 -0.119 0.000 2.468 9 G HA2 0.774 4.734 3.960 -0.000 0.000 0.264 9 G HA3 0.774 4.734 3.960 -0.000 0.000 0.264 9 G C 0.825 175.651 174.900 -0.123 0.000 1.460 9 G CA 1.117 46.112 45.100 -0.174 0.000 1.060 9 G HN 1.795 nan 8.290 nan 0.000 0.543 10 G N -2.514 106.221 108.800 -0.109 0.000 2.403 10 G HA2 0.407 4.367 3.960 -0.000 0.000 0.223 10 G HA3 0.407 4.367 3.960 -0.000 0.000 0.223 10 G C -1.108 173.750 174.900 -0.070 0.000 1.287 10 G CA 0.348 45.403 45.100 -0.075 0.000 0.982 10 G HN 1.174 nan 8.290 nan 0.000 0.471 11 S N -0.280 115.385 115.700 -0.059 0.000 2.614 11 S HA 0.763 5.232 4.470 -0.000 0.000 0.288 11 S C -0.228 174.343 174.600 -0.048 0.000 1.137 11 S CA 0.047 58.221 58.200 -0.044 0.000 0.992 11 S CB 1.316 64.499 63.200 -0.028 0.000 1.026 11 S HN 1.792 nan 8.310 nan 0.000 0.486 12 V N 1.715 121.601 119.914 -0.047 0.000 3.167 12 V HA 0.720 4.840 4.120 -0.000 0.000 0.310 12 V C -1.192 174.885 176.094 -0.029 0.000 1.207 12 V CA -1.206 61.068 62.300 -0.044 0.000 1.059 12 V CB 1.573 33.360 31.823 -0.060 0.000 1.079 12 V HN 0.577 nan 8.190 nan 0.000 0.446 13 Q N 1.379 121.163 119.800 -0.027 0.000 2.259 13 Q HA 0.744 5.084 4.340 -0.000 0.000 0.246 13 Q C 0.388 176.378 176.000 -0.017 0.000 0.920 13 Q CA 0.441 56.234 55.803 -0.018 0.000 0.895 13 Q CB 1.310 30.038 28.738 -0.017 0.000 1.220 13 Q HN 1.379 nan 8.270 nan 0.000 0.439 14 A N 1.505 124.320 122.820 -0.009 0.000 2.608 14 A HA 0.287 4.606 4.320 -0.000 0.000 0.239 14 A C 1.278 178.856 177.584 -0.010 0.000 1.018 14 A CA 1.134 53.168 52.037 -0.005 0.000 0.766 14 A CB -0.942 18.058 19.000 -0.001 0.000 0.928 14 A HN 1.220 nan 8.150 nan 0.000 0.512 15 G N 1.475 110.269 108.800 -0.009 0.000 2.179 15 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.260 15 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.260 15 G C 1.143 176.028 174.900 -0.024 0.000 0.977 15 G CA 0.866 45.958 45.100 -0.014 0.000 0.641 15 G HN 2.075 nan 8.290 nan 0.000 0.533 16 G N -0.586 108.196 108.800 -0.031 0.000 2.553 16 G HA2 0.582 4.541 3.960 -0.000 0.000 0.278 16 G HA3 0.582 4.541 3.960 -0.000 0.000 0.278 16 G C -0.015 174.846 174.900 -0.064 0.000 1.349 16 G CA 0.672 45.743 45.100 -0.047 0.000 1.037 16 G HN 0.999 nan 8.290 nan 0.000 0.508 17 S N -1.173 114.474 115.700 -0.088 0.000 2.536 17 S HA 0.699 5.169 4.470 -0.000 0.000 0.287 17 S C -0.661 173.843 174.600 -0.160 0.000 1.101 17 S CA -0.361 57.764 58.200 -0.125 0.000 0.950 17 S CB 1.550 64.681 63.200 -0.114 0.000 1.056 17 S HN 0.487 nan 8.310 nan 0.000 0.481 18 L N 1.470 122.555 121.223 -0.229 0.000 2.341 18 L HA 0.690 5.030 4.340 -0.000 0.000 0.254 18 L C -0.487 176.191 176.870 -0.320 0.000 1.040 18 L CA -0.961 53.724 54.840 -0.258 0.000 0.837 18 L CB 2.052 43.935 42.059 -0.292 0.000 1.425 18 L HN 0.483 nan 8.230 nan 0.000 0.414 19 R N 0.994 121.323 120.500 -0.286 0.000 2.502 19 R HA 0.653 4.992 4.340 -0.000 0.000 0.300 19 R C -1.692 174.458 176.300 -0.251 0.000 0.984 19 R CA -0.513 55.422 56.100 -0.275 0.000 0.882 19 R CB 1.305 31.480 30.300 -0.208 0.000 1.180 19 R HN 0.538 nan 8.270 nan 0.000 0.444 20 L N 3.021 124.030 121.223 -0.356 0.000 2.357 20 L HA 0.465 4.805 4.340 -0.000 0.000 0.273 20 L C 0.090 177.018 176.870 0.096 0.000 1.080 20 L CA -0.568 54.100 54.840 -0.288 0.000 0.803 20 L CB 1.778 43.291 42.059 -0.911 0.000 1.174 20 L HN 0.722 nan 8.230 nan 0.000 0.443 21 S N 0.827 116.693 115.700 0.277 0.000 2.532 21 S HA 0.671 5.141 4.470 -0.000 0.000 0.301 21 S C -0.832 174.015 174.600 0.411 0.000 1.083 21 S CA -0.825 57.579 58.200 0.341 0.000 1.025 21 S CB 1.971 65.337 63.200 0.276 0.000 1.056 21 S HN 0.686 nan 8.310 nan 0.000 0.494 22 c N 1.867 120.637 118.600 0.282 0.000 2.686 22 c HA 0.902 5.471 4.570 -0.000 0.000 0.318 22 c C -0.458 173.666 174.090 0.056 0.000 1.160 22 c CA 0.182 56.591 56.329 0.133 0.000 1.396 22 c CB 0.395 42.876 42.510 -0.049 0.000 1.924 22 c HN 1.353 nan 8.230 nan 0.000 0.471 23 A N 3.455 126.295 122.820 0.034 0.000 2.539 23 A HA 0.973 5.293 4.320 -0.000 0.000 0.296 23 A C -0.918 176.645 177.584 -0.034 0.000 1.073 23 A CA 0.007 52.077 52.037 0.056 0.000 0.700 23 A CB 1.491 20.516 19.000 0.042 0.000 1.296 23 A HN 2.052 nan 8.150 nan 0.000 0.405 24 A N 1.055 123.790 122.820 -0.141 0.000 2.343 24 A HA 0.776 5.096 4.320 -0.000 0.000 0.316 24 A C 0.226 177.681 177.584 -0.215 0.000 1.104 24 A CA 0.077 51.912 52.037 -0.337 0.000 0.768 24 A CB 0.858 19.426 19.000 -0.720 0.000 1.213 24 A HN 1.835 nan 8.150 nan 0.000 0.456 25 S N 0.896 116.501 115.700 -0.158 0.000 2.693 25 S HA 0.746 5.216 4.470 -0.000 0.000 0.276 25 S C 1.050 175.518 174.600 -0.220 0.000 1.192 25 S CA 0.106 58.239 58.200 -0.113 0.000 0.994 25 S CB 1.308 64.464 63.200 -0.074 0.000 1.012 25 S HN 2.540 nan 8.310 nan 0.000 0.550 26 G N -0.821 107.877 108.800 -0.169 0.000 2.217 26 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.246 26 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.246 26 G C -0.227 174.493 174.900 -0.300 0.000 0.990 26 G CA 0.006 44.951 45.100 -0.260 0.000 0.627 26 G HN 0.690 nan 8.290 nan 0.000 0.522 27 Y N 1.429 121.644 120.300 -0.141 0.000 2.304 27 Y HA 0.525 5.074 4.550 -0.000 0.000 0.327 27 Y C 1.390 177.289 175.900 -0.001 0.000 1.209 27 Y CA 0.472 58.532 58.100 -0.066 0.000 1.299 27 Y CB 1.061 39.526 38.460 0.008 0.000 1.249 27 Y HN 0.147 nan 8.280 nan 0.000 0.519 28 T N 2.740 117.415 114.554 0.202 0.000 2.902 28 T HA 0.021 4.371 4.350 -0.000 0.000 0.301 28 T C 0.409 175.184 174.700 0.124 0.000 1.012 28 T CA -0.216 61.957 62.100 0.121 0.000 1.151 28 T CB -0.152 68.761 68.868 0.076 0.000 0.946 28 T HN 0.879 nan 8.240 nan 0.000 0.542 29 D N 3.054 123.505 120.400 0.084 0.000 2.733 29 D HA -0.271 4.369 4.640 -0.000 0.000 0.228 29 D C 0.226 176.576 176.300 0.082 0.000 1.182 29 D CA 1.175 55.214 54.000 0.066 0.000 0.620 29 D CB -2.157 38.664 40.800 0.034 0.000 1.027 29 D HN 0.949 nan 8.370 nan 0.000 0.415 30 S N -2.134 113.659 115.700 0.154 0.000 3.486 30 S HA -0.303 4.167 4.470 -0.000 0.000 0.371 30 S C 0.259 174.946 174.600 0.146 0.000 1.001 30 S CA 0.921 59.273 58.200 0.253 0.000 1.164 30 S CB -0.822 62.498 63.200 0.199 0.000 0.911 30 S HN 0.627 nan 8.310 nan 0.000 0.472 31 R N 1.469 122.036 120.500 0.112 0.000 2.229 31 R HA 0.682 5.021 4.340 -0.000 0.000 0.332 31 R C -0.451 175.751 176.300 -0.163 0.000 0.989 31 R CA -0.748 55.295 56.100 -0.095 0.000 0.842 31 R CB 0.428 30.700 30.300 -0.046 0.000 1.119 31 R HN 0.544 nan 8.270 nan 0.000 0.456 32 Y N -0.493 119.568 120.300 -0.398 0.000 2.521 32 Y HA 0.401 4.951 4.550 -0.001 0.000 0.328 32 Y C -0.224 175.481 175.900 -0.325 0.000 1.151 32 Y CA -1.827 55.922 58.100 -0.585 0.000 1.054 32 Y CB -0.076 37.615 38.460 -1.281 0.000 1.338 32 Y HN 0.603 nan 8.280 nan 0.000 0.453 33 c N 3.110 121.656 118.600 -0.090 0.000 2.563 33 c HA 0.817 5.387 4.570 -0.000 0.000 0.358 33 c C 0.027 174.127 174.090 0.015 0.000 1.336 33 c CA -0.643 55.663 56.329 -0.039 0.000 2.454 33 c CB 0.942 43.502 42.510 0.082 0.000 2.448 33 c HN 1.122 nan 8.230 nan 0.000 0.670 34 M N 2.170 121.733 119.600 -0.061 0.000 2.322 34 M HA 0.616 5.096 4.480 -0.000 0.000 0.286 34 M C -0.862 175.331 176.300 -0.177 0.000 1.111 34 M CA -0.150 55.044 55.300 -0.176 0.000 0.941 34 M CB 1.905 34.398 32.600 -0.179 0.000 1.671 34 M HN 1.158 nan 8.290 nan 0.000 0.470 35 A N 3.540 126.117 122.820 -0.405 0.000 2.454 35 A HA 0.859 5.178 4.320 -0.000 0.000 0.302 35 A C -2.429 174.990 177.584 -0.275 0.000 1.079 35 A CA -0.483 51.438 52.037 -0.193 0.000 0.731 35 A CB 1.179 20.077 19.000 -0.171 0.000 1.299 35 A HN 0.931 nan 8.150 nan 0.000 0.413 36 W N 0.443 121.712 121.300 -0.052 0.000 2.573 36 W HA 0.696 5.356 4.660 0.000 0.000 0.326 36 W C -0.842 175.540 176.519 -0.228 0.000 1.049 36 W CA -0.054 57.297 57.345 0.010 0.000 1.220 36 W CB 1.646 31.143 29.460 0.062 0.000 1.373 36 W HN 0.550 nan 8.180 nan 0.000 0.507 37 F N 1.748 121.943 119.950 0.410 0.000 2.631 37 F HA 0.689 5.216 4.527 -0.000 0.000 0.328 37 F C 0.211 176.154 175.800 0.238 0.000 1.067 37 F CA -1.451 56.748 58.000 0.331 0.000 0.969 37 F CB 1.884 41.170 39.000 0.476 0.000 1.332 37 F HN 0.202 nan 8.300 nan 0.000 0.490 38 R N 0.980 121.632 120.500 0.255 0.000 2.740 38 R HA 0.643 4.983 4.340 -0.000 0.000 0.273 38 R C -1.959 174.413 176.300 0.120 0.000 0.998 38 R CA -1.016 55.052 56.100 -0.054 0.000 0.900 38 R CB 2.412 32.227 30.300 -0.809 0.000 1.223 38 R HN 0.737 nan 8.270 nan 0.000 0.466 39 Q N 1.797 121.684 119.800 0.145 0.000 2.275 39 Q HA 0.522 4.861 4.340 -0.000 0.000 0.258 39 Q C -1.552 174.526 176.000 0.129 0.000 0.960 39 Q CA -0.553 55.354 55.803 0.174 0.000 0.801 39 Q CB 2.412 31.315 28.738 0.275 0.000 1.302 39 Q HN 0.858 nan 8.270 nan 0.000 0.433 40 A N 4.278 127.150 122.820 0.087 0.000 2.271 40 A HA 0.724 5.044 4.320 -0.000 0.000 0.288 40 A C -2.404 175.224 177.584 0.074 0.000 1.094 40 A CA -1.389 50.694 52.037 0.077 0.000 0.828 40 A CB 0.052 19.089 19.000 0.061 0.000 1.091 40 A HN 0.556 nan 8.150 nan 0.000 0.493 41 P HA 0.223 nan 4.420 nan 0.000 0.263 41 P C 0.926 178.252 177.300 0.044 0.000 1.195 41 P CA 1.858 64.992 63.100 0.055 0.000 0.762 41 P CB 0.405 32.134 31.700 0.048 0.000 0.799 42 G N 1.383 110.207 108.800 0.038 0.000 2.186 42 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.266 42 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.266 42 G C 0.312 175.229 174.900 0.029 0.000 0.982 42 G CA 0.592 45.709 45.100 0.028 0.000 0.670 42 G HN 0.501 nan 8.290 nan 0.000 0.533 43 K N -0.001 120.421 120.400 0.037 0.000 2.280 43 K HA 0.670 4.990 4.320 -0.000 0.000 0.234 43 K C 0.405 177.029 176.600 0.040 0.000 1.028 43 K CA -0.888 55.422 56.287 0.039 0.000 0.882 43 K CB 0.747 33.275 32.500 0.046 0.000 1.194 43 K HN 0.257 nan 8.250 nan 0.000 0.458 44 E N 0.910 121.137 120.200 0.044 0.000 2.392 44 E HA 0.038 4.388 4.350 -0.000 0.000 0.264 44 E C -0.421 176.226 176.600 0.079 0.000 1.024 44 E CA -0.003 56.428 56.400 0.052 0.000 0.903 44 E CB 0.693 30.428 29.700 0.059 0.000 0.963 44 E HN 0.181 nan 8.360 nan 0.000 0.432 45 R N 2.557 123.107 120.500 0.082 0.000 2.537 45 R HA 0.001 4.340 4.340 -0.000 0.000 0.280 45 R C -0.340 176.103 176.300 0.239 0.000 1.058 45 R CA 0.271 56.459 56.100 0.145 0.000 1.057 45 R CB 0.443 30.793 30.300 0.082 0.000 0.973 45 R HN 0.600 nan 8.270 nan 0.000 0.438 46 E N 4.204 124.579 120.200 0.292 0.000 2.248 46 E HA 0.086 4.436 4.350 -0.000 0.000 0.267 46 E C -1.564 175.253 176.600 0.362 0.000 0.877 46 E CA -0.987 55.592 56.400 0.299 0.000 0.759 46 E CB 0.861 30.657 29.700 0.161 0.000 1.182 46 E HN 0.588 nan 8.360 nan 0.000 0.418 47 W N 5.200 126.603 121.300 0.172 0.000 2.253 47 W HA 0.259 4.919 4.660 -0.000 0.000 0.322 47 W C -0.429 176.048 176.519 -0.069 0.000 1.342 47 W CA -0.072 57.189 57.345 -0.141 0.000 1.218 47 W CB 1.171 30.576 29.460 -0.092 0.000 1.205 47 W HN 0.444 nan 8.180 nan 0.000 0.551 48 V N 4.828 124.095 119.914 -1.079 0.000 2.743 48 V HA 0.472 4.591 4.120 -0.000 0.000 0.237 48 V C 0.739 176.080 176.094 -1.254 0.000 1.113 48 V CA 0.920 62.721 62.300 -0.833 0.000 1.141 48 V CB -0.545 31.169 31.823 -0.181 0.000 0.873 48 V HN 0.710 nan 8.190 nan 0.000 0.486 49 A N 0.177 122.267 122.820 -1.217 0.000 2.608 49 A HA 0.886 5.206 4.320 -0.000 0.000 0.292 49 A C -1.252 176.469 177.584 0.228 0.000 1.066 49 A CA -0.602 51.160 52.037 -0.458 0.000 0.676 49 A CB 2.063 20.950 19.000 -0.188 0.000 1.277 49 A HN 0.232 nan 8.150 nan 0.000 0.413 50 R N 0.371 121.222 120.500 0.585 0.000 2.584 50 R HA 0.758 5.098 4.340 -0.000 0.000 0.276 50 R C -2.053 174.365 176.300 0.195 0.000 1.046 50 R CA -0.301 56.119 56.100 0.534 0.000 0.906 50 R CB 1.192 31.899 30.300 0.679 0.000 1.215 50 R HN 1.077 nan 8.270 nan 0.000 0.449 51 I N 3.723 124.143 120.570 -0.250 0.000 2.646 51 I HA 0.515 4.685 4.170 -0.000 0.000 0.299 51 I C -0.668 175.335 176.117 -0.190 0.000 1.036 51 I CA -1.107 59.912 61.300 -0.468 0.000 1.074 51 I CB 1.686 39.004 38.000 -1.137 0.000 1.258 51 I HN 0.955 nan 8.210 nan 0.000 0.430 52 N N 3.461 122.084 118.700 -0.128 0.000 2.379 52 N HA 0.079 4.819 4.740 -0.000 0.000 0.260 52 N C 0.662 176.079 175.510 -0.154 0.000 1.254 52 N CA 0.065 53.074 53.050 -0.068 0.000 0.958 52 N CB 0.854 39.334 38.487 -0.012 0.000 1.208 52 N HN 0.637 nan 8.380 nan 0.000 0.532 53 S N -1.966 113.652 115.700 -0.136 0.000 2.423 53 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 53 S C 1.729 176.217 174.600 -0.187 0.000 1.014 53 S CA 0.716 58.794 58.200 -0.204 0.000 0.965 53 S CB -1.071 62.034 63.200 -0.159 0.000 0.785 53 S HN 0.788 nan 8.310 nan 0.000 0.495 54 G N 0.991 109.714 108.800 -0.128 0.000 2.650 54 G HA2 0.054 4.014 3.960 -0.000 0.000 0.214 54 G HA3 0.054 4.014 3.960 -0.000 0.000 0.214 54 G C 0.586 175.415 174.900 -0.118 0.000 1.136 54 G CA -0.173 44.865 45.100 -0.103 0.000 0.789 54 G HN 0.386 nan 8.290 nan 0.000 0.536 55 R N 0.236 120.643 120.500 -0.155 0.000 3.758 55 R HA -0.158 4.182 4.340 -0.000 0.000 0.299 55 R C 0.315 176.550 176.300 -0.107 0.000 1.182 55 R CA 1.452 57.455 56.100 -0.162 0.000 0.809 55 R CB -2.215 27.992 30.300 -0.155 0.000 1.249 55 R HN 0.707 nan 8.270 nan 0.000 0.497 56 D N -0.632 119.714 120.400 -0.091 0.000 2.500 56 D HA 0.207 4.847 4.640 -0.000 0.000 0.217 56 D C 0.497 176.755 176.300 -0.071 0.000 1.159 56 D CA -0.048 53.916 54.000 -0.060 0.000 0.828 56 D CB 0.370 41.145 40.800 -0.043 0.000 1.039 56 D HN 0.314 nan 8.370 nan 0.000 0.512 57 I N 1.288 121.795 120.570 -0.106 0.000 2.499 57 I HA 0.328 4.498 4.170 -0.000 0.000 0.288 57 I C -0.603 175.370 176.117 -0.241 0.000 1.048 57 I CA -0.623 60.575 61.300 -0.169 0.000 1.062 57 I CB 2.308 40.230 38.000 -0.130 0.000 1.238 57 I HN -0.117 nan 8.210 nan 0.000 0.426 58 T N 1.533 115.902 114.554 -0.307 0.000 2.908 58 T HA 0.718 5.068 4.350 -0.000 0.000 0.290 58 T C -1.081 173.287 174.700 -0.553 0.000 1.034 58 T CA -0.775 61.151 62.100 -0.288 0.000 1.010 58 T CB 1.633 70.503 68.868 0.004 0.000 1.068 58 T HN 0.288 nan 8.240 nan 0.000 0.481 59 Y N 0.193 120.448 120.300 -0.074 0.000 2.442 59 Y HA 0.630 5.179 4.550 -0.000 0.000 0.344 59 Y C -1.030 174.818 175.900 -0.087 0.000 0.976 59 Y CA -1.223 56.930 58.100 0.088 0.000 1.040 59 Y CB 1.853 40.469 38.460 0.260 0.000 1.228 59 Y HN 0.685 nan 8.280 nan 0.000 0.451 60 Y N 0.626 121.222 120.300 0.493 0.000 2.462 60 Y HA 0.703 5.253 4.550 -0.000 0.000 0.346 60 Y C 0.211 176.215 175.900 0.172 0.000 0.976 60 Y CA -1.671 56.520 58.100 0.152 0.000 1.044 60 Y CB 1.656 40.141 38.460 0.041 0.000 1.230 60 Y HN 0.752 nan 8.280 nan 0.000 0.455 61 A N 1.712 124.489 122.820 -0.072 0.000 2.531 61 A HA 0.021 4.341 4.320 -0.000 0.000 0.236 61 A C 0.914 178.559 177.584 0.101 0.000 1.062 61 A CA -0.078 52.029 52.037 0.117 0.000 0.760 61 A CB 0.074 19.017 19.000 -0.095 0.000 0.995 61 A HN 0.905 nan 8.150 nan 0.000 0.501 62 D N 1.478 121.961 120.400 0.139 0.000 2.149 62 D HA -0.185 4.455 4.640 -0.000 0.000 0.194 62 D C 2.229 178.518 176.300 -0.017 0.000 1.001 62 D CA 2.239 56.280 54.000 0.069 0.000 0.849 62 D CB -0.274 40.569 40.800 0.072 0.000 0.939 62 D HN 0.722 nan 8.370 nan 0.000 0.449 63 S N -0.254 115.417 115.700 -0.049 0.000 2.561 63 S HA -0.039 4.431 4.470 -0.000 0.000 0.225 63 S C 1.823 176.273 174.600 -0.249 0.000 0.977 63 S CA 0.826 58.959 58.200 -0.111 0.000 0.926 63 S CB -0.017 63.129 63.200 -0.090 0.000 0.769 63 S HN 0.254 nan 8.310 nan 0.000 0.533 64 V N -2.698 117.014 119.914 -0.336 0.000 3.612 64 V HA 0.452 4.572 4.120 -0.000 0.000 0.268 64 V C 0.483 176.314 176.094 -0.438 0.000 1.365 64 V CA -0.408 61.497 62.300 -0.658 0.000 1.044 64 V CB -0.769 30.324 31.823 -1.216 0.000 0.820 64 V HN 0.221 nan 8.190 nan 0.000 0.444 65 K N 1.572 121.839 120.400 -0.221 0.000 2.530 65 K HA 0.349 4.669 4.320 -0.000 0.000 0.280 65 K C 1.379 177.854 176.600 -0.209 0.000 1.004 65 K CA 1.632 57.813 56.287 -0.177 0.000 1.071 65 K CB 0.037 32.531 32.500 -0.010 0.000 0.876 65 K HN 0.882 nan 8.250 nan 0.000 0.487 66 G N 3.590 112.229 108.800 -0.269 0.000 2.267 66 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.257 66 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.257 66 G C 0.937 175.745 174.900 -0.155 0.000 0.998 66 G CA 0.598 45.589 45.100 -0.182 0.000 0.620 66 G HN 0.688 nan 8.290 nan 0.000 0.529 67 R N -1.286 119.117 120.500 -0.161 0.000 2.195 67 R HA 0.366 4.706 4.340 -0.000 0.000 0.197 67 R C -0.008 176.383 176.300 0.152 0.000 0.990 67 R CA 0.371 56.455 56.100 -0.027 0.000 1.048 67 R CB 0.382 30.662 30.300 -0.033 0.000 0.997 67 R HN 0.273 nan 8.270 nan 0.000 0.502 68 F N 1.524 121.274 119.950 -0.333 0.000 2.467 68 F HA 0.340 4.866 4.527 -0.000 0.000 0.336 68 F C 0.186 175.672 175.800 -0.523 0.000 1.123 68 F CA -1.394 56.397 58.000 -0.350 0.000 0.964 68 F CB 1.938 40.769 39.000 -0.282 0.000 1.136 68 F HN -0.158 nan 8.300 nan 0.000 0.447 69 T N 0.263 114.713 114.554 -0.173 0.000 2.971 69 T HA 0.593 4.943 4.350 -0.000 0.000 0.304 69 T C -0.735 173.992 174.700 0.045 0.000 1.038 69 T CA -0.673 61.359 62.100 -0.113 0.000 1.007 69 T CB 0.793 69.612 68.868 -0.080 0.000 1.055 69 T HN 0.065 nan 8.240 nan 0.000 0.451 70 F N 1.928 122.082 119.950 0.340 0.000 2.563 70 F HA 0.524 5.051 4.527 -0.000 0.000 0.363 70 F C 1.282 177.176 175.800 0.157 0.000 1.123 70 F CA 0.383 58.522 58.000 0.232 0.000 1.307 70 F CB 0.970 40.100 39.000 0.216 0.000 1.115 70 F HN 0.666 nan 8.300 nan 0.000 0.592 71 S N 1.970 117.903 115.700 0.389 0.000 2.541 71 S HA 0.596 5.066 4.470 -0.000 0.000 0.280 71 S C -0.476 174.286 174.600 0.270 0.000 1.112 71 S CA -0.432 57.934 58.200 0.277 0.000 0.925 71 S CB 1.892 65.242 63.200 0.251 0.000 1.067 71 S HN 0.771 nan 8.310 nan 0.000 0.479 72 Q N 1.876 121.781 119.800 0.175 0.000 2.555 72 Q HA 0.495 4.835 4.340 -0.000 0.000 0.409 72 Q C -2.005 174.046 176.000 0.085 0.000 0.669 72 Q CA -0.328 55.533 55.803 0.097 0.000 0.911 72 Q CB 0.895 29.637 28.738 0.005 0.000 1.845 72 Q HN 0.650 nan 8.270 nan 0.000 0.292 73 D N -0.245 120.175 120.400 0.034 0.000 10.688 73 D HA -0.079 4.560 4.640 -0.000 0.000 0.296 73 D C -1.950 174.350 176.300 0.001 0.000 3.122 73 D CA -0.000 54.015 54.000 0.026 0.000 2.889 73 D CB -0.493 40.337 40.800 0.051 0.000 1.387 73 D HN 0.629 nan 8.370 nan 0.000 0.952 74 N N 1.406 120.102 118.700 -0.007 0.000 2.444 74 N HA 0.600 5.340 4.740 -0.000 0.000 0.262 74 N C 0.156 175.665 175.510 -0.001 0.000 0.974 74 N CA -0.076 52.964 53.050 -0.016 0.000 0.933 74 N CB 1.691 40.160 38.487 -0.030 0.000 1.137 74 N HN 0.490 nan 8.380 nan 0.000 0.498 75 A N 2.983 125.806 122.820 0.005 0.000 2.645 75 A HA 0.091 4.411 4.320 -0.000 0.000 0.245 75 A C 1.307 178.891 177.584 -0.000 0.000 1.758 75 A CA 0.086 52.123 52.037 0.001 0.000 0.850 75 A CB 0.048 19.055 19.000 0.011 0.000 1.656 75 A HN 0.792 nan 8.150 nan 0.000 0.641 76 K N -2.081 118.315 120.400 -0.007 0.000 2.262 76 K HA -0.027 4.293 4.320 -0.000 0.000 0.200 76 K C 0.763 177.366 176.600 0.005 0.000 1.049 76 K CA 1.359 57.650 56.287 0.007 0.000 0.979 76 K CB 0.067 32.574 32.500 0.012 0.000 0.773 76 K HN 0.717 nan 8.250 nan 0.000 0.474 77 N N -1.300 117.391 118.700 -0.014 0.000 2.665 77 N HA -0.129 4.611 4.740 -0.000 0.000 0.159 77 N C -1.153 174.354 175.510 -0.004 0.000 1.645 77 N CA 1.496 54.557 53.050 0.020 0.000 2.924 77 N CB -1.306 37.224 38.487 0.073 0.000 1.388 77 N HN 0.119 nan 8.380 nan 0.000 1.018 78 T N 1.676 116.187 114.554 -0.070 0.000 2.834 78 T HA 0.485 4.835 4.350 -0.000 0.000 0.298 78 T C 0.073 174.543 174.700 -0.384 0.000 0.966 78 T CA 0.025 61.996 62.100 -0.215 0.000 1.141 78 T CB 1.389 70.089 68.868 -0.280 0.000 0.905 78 T HN 0.138 nan 8.240 nan 0.000 0.535 79 V N 4.310 124.037 119.914 -0.311 0.000 2.495 79 V HA 0.436 4.556 4.120 -0.000 0.000 0.298 79 V C -0.982 175.046 176.094 -0.110 0.000 1.031 79 V CA -1.036 61.157 62.300 -0.179 0.000 0.871 79 V CB 1.037 32.865 31.823 0.008 0.000 0.988 79 V HN 0.744 nan 8.190 nan 0.000 0.432 80 Y N 4.099 124.539 120.300 0.233 0.000 2.420 80 Y HA 0.712 5.262 4.550 -0.000 0.000 0.334 80 Y C -0.177 175.823 175.900 0.168 0.000 1.094 80 Y CA -1.144 57.054 58.100 0.165 0.000 1.126 80 Y CB 1.732 40.232 38.460 0.067 0.000 1.217 80 Y HN 0.529 nan 8.280 nan 0.000 0.462 81 L N 3.203 124.482 121.223 0.093 0.000 2.318 81 L HA 0.471 4.811 4.340 -0.000 0.000 0.277 81 L C -0.766 175.898 176.870 -0.343 0.000 1.008 81 L CA -0.759 53.936 54.840 -0.242 0.000 0.846 81 L CB 1.054 42.721 42.059 -0.654 0.000 1.220 81 L HN 0.589 nan 8.230 nan 0.000 0.423 82 Q N 4.841 124.496 119.800 -0.241 0.000 2.286 82 Q HA 0.389 4.729 4.340 -0.000 0.000 0.267 82 Q C -1.156 174.603 176.000 -0.402 0.000 1.028 82 Q CA 0.863 56.509 55.803 -0.262 0.000 0.901 82 Q CB 0.822 29.473 28.738 -0.145 0.000 1.183 82 Q HN 0.661 nan 8.270 nan 0.000 0.392 83 M N 4.299 123.598 119.600 -0.501 0.000 2.027 83 M HA 0.368 4.848 4.480 -0.000 0.000 0.329 83 M C -1.039 175.090 176.300 -0.285 0.000 0.971 83 M CA -0.584 54.312 55.300 -0.673 0.000 0.933 83 M CB 1.184 33.114 32.600 -1.116 0.000 1.392 83 M HN 0.474 nan 8.290 nan 0.000 0.394 84 D N 0.936 121.280 120.400 -0.092 0.000 2.442 84 D HA 0.297 4.937 4.640 -0.000 0.000 0.254 84 D C 0.334 176.652 176.300 0.030 0.000 1.069 84 D CA 0.070 54.042 54.000 -0.046 0.000 1.017 84 D CB 1.620 42.391 40.800 -0.049 0.000 1.172 84 D HN 0.686 nan 8.370 nan 0.000 0.561 85 S N -0.281 115.419 115.700 -0.001 0.000 3.550 85 S HA -0.228 4.242 4.470 -0.000 0.000 0.372 85 S C -0.094 174.524 174.600 0.031 0.000 0.966 85 S CA 0.017 58.219 58.200 0.004 0.000 1.229 85 S CB -2.055 61.138 63.200 -0.011 0.000 0.917 85 S HN 0.404 nan 8.310 nan 0.000 0.496 86 L N 1.204 122.445 121.223 0.031 0.000 2.439 86 L HA 0.394 4.733 4.340 -0.000 0.000 0.269 86 L C 0.964 177.857 176.870 0.038 0.000 1.179 86 L CA 0.180 55.055 54.840 0.059 0.000 0.828 86 L CB 0.514 42.582 42.059 0.015 0.000 1.106 86 L HN 0.573 nan 8.230 nan 0.000 0.467 87 E N 3.257 123.490 120.200 0.055 0.000 2.227 87 E HA 0.248 4.598 4.350 -0.000 0.000 0.268 87 E C -1.899 174.728 176.600 0.045 0.000 0.907 87 E CA -1.800 54.622 56.400 0.035 0.000 0.786 87 E CB 1.526 31.239 29.700 0.022 0.000 1.191 87 E HN 0.319 nan 8.360 nan 0.000 0.411 88 P HA -0.220 nan 4.420 nan 0.000 0.217 88 P C 0.529 177.859 177.300 0.050 0.000 1.151 88 P CA 1.274 64.396 63.100 0.036 0.000 0.849 88 P CB 0.262 31.977 31.700 0.024 0.000 0.787 89 E N -0.539 119.687 120.200 0.044 0.000 2.209 89 E HA -0.169 4.180 4.350 -0.000 0.000 0.196 89 E C 1.505 178.152 176.600 0.079 0.000 0.993 89 E CA 1.043 57.471 56.400 0.047 0.000 0.819 89 E CB -0.972 28.743 29.700 0.026 0.000 0.745 89 E HN 0.361 nan 8.360 nan 0.000 0.477 90 D N 0.240 120.710 120.400 0.117 0.000 2.350 90 D HA -0.060 4.580 4.640 -0.000 0.000 0.216 90 D C 0.066 176.533 176.300 0.278 0.000 0.968 90 D CA 0.638 54.781 54.000 0.239 0.000 0.894 90 D CB -0.336 40.645 40.800 0.301 0.000 0.909 90 D HN 0.088 nan 8.370 nan 0.000 0.520 91 T N 1.394 116.050 114.554 0.170 0.000 2.871 91 T HA 0.367 4.717 4.350 -0.000 0.000 0.296 91 T C 0.295 175.098 174.700 0.172 0.000 0.998 91 T CA 0.251 62.445 62.100 0.156 0.000 1.162 91 T CB 0.648 69.569 68.868 0.089 0.000 0.947 91 T HN 0.235 nan 8.240 nan 0.000 0.536 92 A N 3.168 126.121 122.820 0.221 0.000 2.517 92 A HA 0.526 4.846 4.320 -0.000 0.000 0.296 92 A C -0.288 177.430 177.584 0.224 0.000 0.983 92 A CA -1.086 51.049 52.037 0.164 0.000 0.634 92 A CB 0.459 19.459 19.000 0.000 0.000 1.341 92 A HN 0.574 nan 8.150 nan 0.000 0.438 93 T N 1.517 116.145 114.554 0.123 0.000 2.817 93 T HA 0.554 4.903 4.350 -0.000 0.000 0.293 93 T C -0.821 173.875 174.700 -0.007 0.000 0.964 93 T CA 0.662 62.787 62.100 0.042 0.000 1.085 93 T CB -0.037 68.781 68.868 -0.084 0.000 0.921 93 T HN 0.346 nan 8.240 nan 0.000 0.502 94 Y N 1.691 121.910 120.300 -0.135 0.000 2.360 94 Y HA 0.486 5.036 4.550 -0.000 0.000 0.337 94 Y C -0.475 175.470 175.900 0.074 0.000 1.039 94 Y CA -1.058 57.108 58.100 0.109 0.000 1.109 94 Y CB 1.286 39.809 38.460 0.105 0.000 1.201 94 Y HN 0.590 nan 8.280 nan 0.000 0.458 95 Y N 1.736 122.412 120.300 0.628 0.000 2.361 95 Y HA 0.401 4.951 4.550 -0.000 0.000 0.337 95 Y C -0.198 175.855 175.900 0.255 0.000 0.965 95 Y CA -1.090 57.290 58.100 0.466 0.000 1.091 95 Y CB 1.382 40.125 38.460 0.471 0.000 1.182 95 Y HN 0.588 nan 8.280 nan 0.000 0.450 96 c N 3.461 121.997 118.600 -0.108 0.000 2.452 96 c HA 0.889 5.459 4.570 -0.000 0.000 0.379 96 c C 0.205 174.034 174.090 -0.435 0.000 1.275 96 c CA -0.173 55.705 56.329 -0.751 0.000 2.056 96 c CB -1.287 40.703 42.510 -0.866 0.000 2.506 96 c HN 0.883 nan 8.230 nan 0.000 0.560 97 A N 4.374 126.773 122.820 -0.701 0.000 2.435 97 A HA 0.911 5.231 4.320 -0.000 0.000 0.304 97 A C -0.178 176.893 177.584 -0.855 0.000 1.064 97 A CA -0.172 51.236 52.037 -1.048 0.000 0.727 97 A CB 1.613 19.347 19.000 -2.110 0.000 1.284 97 A HN 1.173 nan 8.150 nan 0.000 0.415 98 T N -1.225 113.074 114.554 -0.425 0.000 2.896 98 T HA 0.806 5.156 4.350 -0.000 0.000 0.297 98 T C -1.205 173.716 174.700 0.368 0.000 1.108 98 T CA -0.563 61.511 62.100 -0.044 0.000 1.004 98 T CB 2.254 71.100 68.868 -0.037 0.000 1.159 98 T HN 0.591 nan 8.240 nan 0.000 0.499 99 D N -0.275 120.358 120.400 0.389 0.000 2.677 99 D HA 0.410 5.050 4.640 -0.000 0.000 0.298 99 D C -0.518 175.894 176.300 0.186 0.000 1.250 99 D CA -0.781 53.472 54.000 0.422 0.000 0.888 99 D CB 1.925 42.942 40.800 0.361 0.000 1.397 99 D HN 0.866 nan 8.370 nan 0.000 0.461 100 I N -1.114 119.621 120.570 0.276 0.000 2.634 100 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 100 I C -1.757 174.405 176.117 0.075 0.000 1.124 100 I CA -1.279 60.125 61.300 0.173 0.000 1.417 100 I CB 0.472 38.612 38.000 0.234 0.000 1.396 100 I HN 0.121 nan 8.210 nan 0.000 0.571 101 P HA -0.234 nan 4.420 nan 0.000 0.216 101 P C 1.740 179.048 177.300 0.014 0.000 1.154 101 P CA 1.197 64.299 63.100 0.005 0.000 0.865 101 P CB 0.070 31.765 31.700 -0.008 0.000 0.789 102 L N -0.589 120.651 121.223 0.028 0.000 2.042 102 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 102 L C 2.383 179.255 176.870 0.003 0.000 1.076 102 L CA 1.922 56.772 54.840 0.016 0.000 0.749 102 L CB -0.701 41.373 42.059 0.026 0.000 0.893 102 L HN -0.156 nan 8.230 nan 0.000 0.432 103 R N -1.501 119.007 120.500 0.014 0.000 2.075 103 R HA -0.144 4.196 4.340 -0.000 0.000 0.232 103 R C 2.312 178.572 176.300 -0.067 0.000 1.126 103 R CA 1.574 57.663 56.100 -0.018 0.000 0.963 103 R CB -1.166 29.141 30.300 0.011 0.000 0.858 103 R HN 0.451 nan 8.270 nan 0.000 0.435 104 c N 0.418 118.994 118.600 -0.040 0.000 2.403 104 c HA -0.128 4.442 4.570 -0.000 0.000 0.277 104 c C 2.677 176.722 174.090 -0.074 0.000 1.248 104 c CA 0.658 56.949 56.329 -0.063 0.000 1.762 104 c CB -1.040 41.482 42.510 0.019 0.000 2.014 104 c HN 0.487 nan 8.230 nan 0.000 0.486 105 R N 0.780 121.251 120.500 -0.048 0.000 2.117 105 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 105 R C 0.964 177.221 176.300 -0.071 0.000 1.143 105 R CA 1.818 57.890 56.100 -0.047 0.000 0.968 105 R CB -0.206 30.076 30.300 -0.029 0.000 0.863 105 R HN 0.550 nan 8.270 nan 0.000 0.444 106 D N -0.431 119.917 120.400 -0.086 0.000 2.369 106 D HA 0.098 4.737 4.640 -0.000 0.000 0.211 106 D C -0.119 176.098 176.300 -0.139 0.000 1.077 106 D CA 0.218 54.160 54.000 -0.097 0.000 0.842 106 D CB 0.425 41.179 40.800 -0.076 0.000 0.947 106 D HN 0.249 nan 8.370 nan 0.000 0.509 107 I N 2.493 122.951 120.570 -0.188 0.000 2.291 107 I HA 0.026 4.196 4.170 -0.000 0.000 0.292 107 I C 0.674 176.653 176.117 -0.229 0.000 1.064 107 I CA -0.853 60.287 61.300 -0.266 0.000 1.269 107 I CB 1.148 38.826 38.000 -0.536 0.000 1.418 107 I HN -0.221 nan 8.210 nan 0.000 0.485 108 V N 4.049 123.833 119.914 -0.216 0.000 2.694 108 V HA 0.126 4.246 4.120 -0.000 0.000 0.306 108 V C 1.342 177.227 176.094 -0.350 0.000 1.054 108 V CA 0.330 62.479 62.300 -0.252 0.000 1.161 108 V CB 0.793 32.485 31.823 -0.218 0.000 0.916 108 V HN 0.890 nan 8.190 nan 0.000 0.490 109 A N 4.166 126.708 122.820 -0.463 0.000 1.865 109 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 109 A C 1.493 178.584 177.584 -0.821 0.000 1.191 109 A CA 1.427 53.093 52.037 -0.617 0.000 0.623 109 A CB -0.441 17.826 19.000 -1.222 0.000 0.826 109 A HN 0.897 nan 8.150 nan 0.000 0.444 110 K N -0.667 119.178 120.400 -0.925 0.000 2.257 110 K HA 0.425 4.745 4.320 -0.000 0.000 0.270 110 K C 0.581 176.417 176.600 -1.272 0.000 1.098 110 K CA 0.341 55.698 56.287 -1.551 0.000 0.943 110 K CB 0.313 32.384 32.500 -0.714 0.000 1.316 110 K HN 0.611 nan 8.250 nan 0.000 0.447 111 G N 2.216 109.985 108.800 -1.718 0.000 2.238 111 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 111 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 111 G C 0.520 175.349 174.900 -0.118 0.000 0.996 111 G CA -0.430 44.369 45.100 -0.503 0.000 0.632 111 G HN 0.743 nan 8.290 nan 0.000 0.503 112 G N 0.982 109.655 108.800 -0.213 0.000 2.305 112 G HA2 0.435 4.395 3.960 -0.000 0.000 0.243 112 G HA3 0.435 4.395 3.960 -0.000 0.000 0.243 112 G C 0.510 175.578 174.900 0.281 0.000 1.288 112 G CA 0.912 45.992 45.100 -0.035 0.000 0.901 112 G HN 0.802 nan 8.290 nan 0.000 0.516 113 D N 0.208 120.782 120.400 0.290 0.000 2.540 113 D HA 0.050 4.690 4.640 -0.000 0.000 0.229 113 D C 1.538 178.062 176.300 0.374 0.000 1.250 113 D CA 0.180 54.513 54.000 0.556 0.000 0.817 113 D CB -0.098 40.955 40.800 0.422 0.000 1.060 113 D HN 0.440 nan 8.370 nan 0.000 0.508 114 G N 0.367 109.171 108.800 0.008 0.000 3.234 114 G HA2 0.117 4.077 3.960 -0.000 0.000 0.221 114 G HA3 0.117 4.077 3.960 -0.000 0.000 0.221 114 G C -0.029 174.858 174.900 -0.021 0.000 1.229 114 G CA -0.516 44.584 45.100 -0.000 0.000 0.909 114 G HN 0.099 nan 8.290 nan 0.000 0.510 115 F N -0.487 119.548 119.950 0.142 0.000 2.629 115 F HA 0.117 4.644 4.527 -0.000 0.000 0.377 115 F C 1.821 177.691 175.800 0.117 0.000 1.101 115 F CA -0.145 57.871 58.000 0.027 0.000 1.301 115 F CB 0.788 39.606 39.000 -0.304 0.000 1.062 115 F HN 0.070 nan 8.300 nan 0.000 0.583 116 R N 1.611 122.224 120.500 0.188 0.000 2.189 116 R HA -0.008 4.332 4.340 -0.000 0.000 0.218 116 R C -0.795 175.384 176.300 -0.201 0.000 1.074 116 R CA 1.117 57.165 56.100 -0.087 0.000 0.991 116 R CB 0.020 30.106 30.300 -0.357 0.000 0.883 116 R HN 0.623 nan 8.270 nan 0.000 0.457 117 Y N -1.475 118.921 120.300 0.159 0.000 2.442 117 Y HA 0.379 4.928 4.550 -0.001 0.000 0.344 117 Y C -1.044 174.772 175.900 -0.139 0.000 0.976 117 Y CA -1.006 57.150 58.100 0.093 0.000 1.040 117 Y CB 1.360 39.849 38.460 0.048 0.000 1.228 117 Y HN -0.068 nan 8.280 nan 0.000 0.451 118 W N 0.255 121.641 121.300 0.143 0.000 3.047 118 W HA 0.705 5.365 4.660 -0.001 0.000 0.341 118 W C -0.155 176.414 176.519 0.083 0.000 1.225 118 W CA -1.279 56.105 57.345 0.064 0.000 1.150 118 W CB 1.602 31.062 29.460 0.001 0.000 1.470 118 W HN 0.671 nan 8.180 nan 0.000 0.578 119 G N 0.881 109.907 108.800 0.376 0.000 2.410 119 G HA2 0.474 4.434 3.960 -0.000 0.000 0.330 119 G HA3 0.474 4.434 3.960 -0.000 0.000 0.330 119 G C -0.740 174.400 174.900 0.400 0.000 1.142 119 G CA -0.665 44.613 45.100 0.298 0.000 0.902 119 G HN 0.246 nan 8.290 nan 0.000 0.491 120 Q N 0.210 120.175 119.800 0.274 0.000 2.315 120 Q HA 0.184 4.524 4.340 -0.000 0.000 0.289 120 Q C 0.900 177.021 176.000 0.201 0.000 1.044 120 Q CA 0.095 56.055 55.803 0.261 0.000 0.920 120 Q CB 0.757 29.590 28.738 0.159 0.000 1.214 120 Q HN 0.596 nan 8.270 nan 0.000 0.392 121 G N 1.075 109.933 108.800 0.098 0.000 2.667 121 G HA2 0.278 4.238 3.960 -0.000 0.000 0.250 121 G HA3 0.278 4.238 3.960 -0.000 0.000 0.250 121 G C -0.522 174.323 174.900 -0.092 0.000 1.212 121 G CA -0.147 44.773 45.100 -0.299 0.000 0.874 121 G HN 0.509 nan 8.290 nan 0.000 0.561 122 T N -0.863 113.646 114.554 -0.074 0.000 2.881 122 T HA 0.404 4.754 4.350 -0.000 0.000 0.290 122 T C -0.523 174.185 174.700 0.013 0.000 1.000 122 T CA -0.543 61.563 62.100 0.011 0.000 0.978 122 T CB 1.458 70.366 68.868 0.066 0.000 0.997 122 T HN 0.498 nan 8.240 nan 0.000 0.443 123 Q N 3.158 122.958 119.800 0.001 0.000 2.288 123 Q HA 0.550 4.890 4.340 -0.000 0.000 0.258 123 Q C -1.073 174.917 176.000 -0.017 0.000 0.957 123 Q CA -0.475 55.340 55.803 0.019 0.000 0.919 123 Q CB 1.018 29.766 28.738 0.015 0.000 1.185 123 Q HN 0.572 nan 8.270 nan 0.000 0.408 124 V N 3.250 123.176 119.914 0.020 0.000 2.540 124 V HA 0.463 4.583 4.120 -0.000 0.000 0.302 124 V C -0.439 175.673 176.094 0.030 0.000 1.035 124 V CA -0.517 61.751 62.300 -0.053 0.000 0.873 124 V CB 2.199 33.884 31.823 -0.230 0.000 0.992 124 V HN 0.767 nan 8.190 nan 0.000 0.428 125 T N 4.039 118.590 114.554 -0.005 0.000 2.937 125 T HA 0.543 4.893 4.350 -0.000 0.000 0.297 125 T C -0.806 173.894 174.700 -0.001 0.000 0.991 125 T CA -0.333 61.776 62.100 0.015 0.000 0.990 125 T CB 1.587 70.460 68.868 0.008 0.000 0.991 125 T HN 0.337 nan 8.240 nan 0.000 0.440 126 V N 3.820 123.743 119.914 0.016 0.000 2.448 126 V HA 0.635 4.755 4.120 -0.000 0.000 0.295 126 V C 0.489 176.590 176.094 0.012 0.000 1.025 126 V CA -0.857 61.448 62.300 0.008 0.000 0.859 126 V CB 1.671 33.505 31.823 0.019 0.000 0.988 126 V HN 1.021 nan 8.190 nan 0.000 0.431 127 S N 3.885 119.586 115.700 0.003 0.000 2.730 127 S HA 0.818 5.287 4.470 -0.000 0.000 0.284 127 S C 0.035 174.637 174.600 0.004 0.000 1.153 127 S CA -0.549 57.654 58.200 0.004 0.000 0.995 127 S CB 1.739 64.938 63.200 -0.001 0.000 1.058 127 S HN 0.778 nan 8.310 nan 0.000 0.552 128 S N 0.000 115.702 115.700 0.004 0.000 2.498 128 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 128 S CA 0.000 58.201 58.200 0.002 0.000 1.107 128 S CB 0.000 63.202 63.200 0.004 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517