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_B 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 0.000 175.815 176.000 -0.308 0.000 1.003 1 Q CA 0.000 55.701 55.803 -0.170 0.000 1.022 1 Q CB 0.000 28.678 28.738 -0.101 0.000 1.108 2 V N 2.979 122.564 119.914 -0.549 0.000 2.479 2 V HA 0.233 4.354 4.120 0.002 0.000 0.281 2 V C 0.091 175.856 176.094 -0.548 0.000 1.031 2 V CA 0.344 62.153 62.300 -0.818 0.000 1.038 2 V CB 0.672 31.503 31.823 -1.653 0.000 0.981 2 V HN 0.642 nan 8.190 nan 0.000 0.478 3 Q N 4.291 123.881 119.800 -0.350 0.000 2.353 3 Q HA 0.632 4.973 4.340 0.002 0.000 0.268 3 Q C -1.423 174.484 176.000 -0.156 0.000 1.045 3 Q CA -0.774 54.915 55.803 -0.190 0.000 0.811 3 Q CB 2.490 31.162 28.738 -0.109 0.000 1.305 3 Q HN 0.516 nan 8.270 nan 0.000 0.447 4 L N 2.405 123.578 121.223 -0.083 0.000 2.309 4 L HA 0.397 4.738 4.340 0.002 0.000 0.282 4 L C -0.760 176.107 176.870 -0.005 0.000 1.036 4 L CA -0.176 54.632 54.840 -0.053 0.000 0.806 4 L CB 1.599 43.643 42.059 -0.025 0.000 1.220 4 L HN 0.555 nan 8.230 nan 0.000 0.429 5 Q N 2.408 122.209 119.800 0.002 0.000 2.325 5 Q HA 0.570 4.911 4.340 0.002 0.000 0.270 5 Q C -1.071 174.967 176.000 0.064 0.000 1.020 5 Q CA -0.327 55.497 55.803 0.034 0.000 0.785 5 Q CB 2.374 31.128 28.738 0.027 0.000 1.259 5 Q HN 0.459 nan 8.270 nan 0.000 0.452 6 E N 0.682 120.938 120.200 0.094 0.000 2.249 6 E HA 0.805 5.156 4.350 0.002 0.000 0.263 6 E C -0.803 175.877 176.600 0.134 0.000 0.950 6 E CA -0.580 55.913 56.400 0.155 0.000 0.827 6 E CB 1.795 31.613 29.700 0.195 0.000 1.220 6 E HN 0.691 nan 8.360 nan 0.000 0.411 7 S N -0.540 115.253 115.700 0.155 0.000 2.661 7 S HA 0.713 5.184 4.470 0.002 0.000 0.268 7 S C -0.343 174.295 174.600 0.064 0.000 1.162 7 S CA -0.924 57.334 58.200 0.096 0.000 0.817 7 S CB 1.178 64.426 63.200 0.081 0.000 1.141 7 S HN 0.569 nan 8.310 nan 0.000 0.477 8 G N -1.252 107.554 108.800 0.010 0.000 2.552 8 G HA2 0.753 4.714 3.960 0.002 0.000 0.324 8 G HA3 0.753 4.714 3.960 0.002 0.000 0.324 8 G C 0.390 175.226 174.900 -0.107 0.000 1.217 8 G CA -0.575 44.497 45.100 -0.047 0.000 0.989 8 G HN 2.115 nan 8.290 nan 0.000 0.490 9 G N -1.812 106.888 108.800 -0.166 0.000 3.322 9 G HA2 0.559 4.520 3.960 0.002 0.000 0.686 9 G HA3 0.559 4.520 3.960 0.002 0.000 0.686 9 G C 0.089 174.932 174.900 -0.094 0.000 1.015 9 G CA 0.053 45.066 45.100 -0.145 0.000 0.826 9 G HN 2.264 nan 8.290 nan 0.000 0.538 10 G N -0.362 108.383 108.800 -0.092 0.000 2.342 10 G HA2 0.746 4.707 3.960 0.002 0.000 0.297 10 G HA3 0.746 4.707 3.960 0.002 0.000 0.297 10 G C -0.583 174.284 174.900 -0.054 0.000 1.313 10 G CA 0.335 45.397 45.100 -0.064 0.000 0.830 10 G HN 1.558 nan 8.290 nan 0.000 0.506 11 S N 0.346 116.022 115.700 -0.040 0.000 2.423 11 S HA 0.619 5.090 4.470 0.002 0.000 0.317 11 S C 0.433 175.011 174.600 -0.036 0.000 1.065 11 S CA -0.237 57.945 58.200 -0.030 0.000 1.111 11 S CB 0.651 63.841 63.200 -0.017 0.000 0.968 11 S HN 1.498 nan 8.310 nan 0.000 0.474 12 V N 1.183 121.073 119.914 -0.041 0.000 3.182 12 V HA 0.680 4.801 4.120 0.002 0.000 0.311 12 V C -0.893 175.183 176.094 -0.030 0.000 1.221 12 V CA -1.073 61.201 62.300 -0.044 0.000 1.060 12 V CB 1.354 33.137 31.823 -0.066 0.000 1.164 12 V HN 0.468 nan 8.190 nan 0.000 0.466 13 Q N 0.774 120.556 119.800 -0.030 0.000 2.226 13 Q HA 0.704 5.045 4.340 0.002 0.000 0.256 13 Q C 0.138 176.127 176.000 -0.019 0.000 0.962 13 Q CA -0.170 55.620 55.803 -0.021 0.000 0.887 13 Q CB 1.723 30.448 28.738 -0.022 0.000 1.282 13 Q HN 1.225 nan 8.270 nan 0.000 0.449 14 A N 0.205 123.019 122.820 -0.010 0.000 2.531 14 A HA 0.397 4.718 4.320 0.002 0.000 0.236 14 A C 1.183 178.760 177.584 -0.012 0.000 1.062 14 A CA 1.073 53.106 52.037 -0.006 0.000 0.760 14 A CB -0.506 18.494 19.000 -0.000 0.000 0.995 14 A HN 1.029 nan 8.150 nan 0.000 0.501 15 G N 1.190 109.984 108.800 -0.011 0.000 2.205 15 G HA2 -0.036 3.925 3.960 0.002 0.000 0.261 15 G HA3 -0.036 3.925 3.960 0.002 0.000 0.261 15 G C 1.034 175.916 174.900 -0.030 0.000 0.980 15 G CA 0.702 45.791 45.100 -0.018 0.000 0.632 15 G HN 1.979 nan 8.290 nan 0.000 0.533 16 G N -0.537 108.241 108.800 -0.037 0.000 2.653 16 G HA2 0.557 4.518 3.960 0.002 0.000 0.265 16 G HA3 0.557 4.518 3.960 0.002 0.000 0.265 16 G C -0.055 174.797 174.900 -0.081 0.000 1.237 16 G CA 0.777 45.842 45.100 -0.057 0.000 0.946 16 G HN 0.963 nan 8.290 nan 0.000 0.522 17 S N -1.297 114.338 115.700 -0.108 0.000 2.536 17 S HA 0.663 5.134 4.470 0.002 0.000 0.287 17 S C -0.763 173.722 174.600 -0.191 0.000 1.101 17 S CA -0.364 57.744 58.200 -0.154 0.000 0.950 17 S CB 1.509 64.628 63.200 -0.135 0.000 1.056 17 S HN 0.467 nan 8.310 nan 0.000 0.481 18 L N 1.931 122.991 121.223 -0.271 0.000 2.388 18 L HA 0.637 4.978 4.340 0.002 0.000 0.264 18 L C -0.285 176.382 176.870 -0.338 0.000 0.998 18 L CA -0.677 53.987 54.840 -0.293 0.000 0.817 18 L CB 2.164 44.017 42.059 -0.343 0.000 1.338 18 L HN 0.474 nan 8.230 nan 0.000 0.414 19 R N 2.759 123.093 120.500 -0.276 0.000 2.352 19 R HA 0.536 4.877 4.340 0.002 0.000 0.304 19 R C -1.275 174.920 176.300 -0.176 0.000 1.104 19 R CA -0.472 55.480 56.100 -0.247 0.000 0.991 19 R CB 0.609 30.758 30.300 -0.253 0.000 1.140 19 R HN 0.562 nan 8.270 nan 0.000 0.540 20 L N 2.587 123.649 121.223 -0.268 0.000 2.395 20 L HA 0.346 4.687 4.340 0.002 0.000 0.269 20 L C 0.443 177.370 176.870 0.094 0.000 1.133 20 L CA -0.322 54.392 54.840 -0.211 0.000 0.812 20 L CB 1.480 43.161 42.059 -0.631 0.000 1.125 20 L HN 0.623 nan 8.230 nan 0.000 0.452 21 S N 1.437 117.285 115.700 0.247 0.000 2.536 21 S HA 0.625 5.096 4.470 0.002 0.000 0.298 21 S C -0.887 173.938 174.600 0.374 0.000 1.083 21 S CA -0.783 57.595 58.200 0.297 0.000 0.995 21 S CB 1.986 65.335 63.200 0.248 0.000 1.058 21 S HN 0.723 nan 8.310 nan 0.000 0.488 22 c N 2.443 121.219 118.600 0.293 0.000 2.686 22 c HA 0.910 5.481 4.570 0.002 0.000 0.318 22 c C -0.470 173.666 174.090 0.076 0.000 1.160 22 c CA 0.246 56.666 56.329 0.151 0.000 1.396 22 c CB 0.387 42.882 42.510 -0.025 0.000 1.924 22 c HN 1.388 nan 8.230 nan 0.000 0.471 23 A N 3.668 126.517 122.820 0.048 0.000 2.449 23 A HA 0.939 5.260 4.320 0.002 0.000 0.302 23 A C -0.756 176.826 177.584 -0.003 0.000 1.048 23 A CA 0.033 52.109 52.037 0.065 0.000 0.708 23 A CB 1.395 20.422 19.000 0.046 0.000 1.274 23 A HN 2.008 nan 8.150 nan 0.000 0.410 24 A N 1.331 124.112 122.820 -0.065 0.000 2.330 24 A HA 0.819 5.141 4.320 0.002 0.000 0.327 24 A C 0.263 177.755 177.584 -0.154 0.000 1.155 24 A CA 0.108 51.996 52.037 -0.248 0.000 0.803 24 A CB 0.812 19.474 19.000 -0.565 0.000 1.208 24 A HN 1.959 nan 8.150 nan 0.000 0.477 25 S N 0.766 116.381 115.700 -0.142 0.000 2.664 25 S HA 0.786 5.257 4.470 0.002 0.000 0.304 25 S C 0.770 175.246 174.600 -0.205 0.000 1.099 25 S CA 0.046 58.187 58.200 -0.100 0.000 1.003 25 S CB 1.471 64.628 63.200 -0.070 0.000 1.092 25 S HN 2.562 nan 8.310 nan 0.000 0.525 26 G N -0.523 108.183 108.800 -0.158 0.000 2.176 26 G HA2 -0.209 3.753 3.960 0.002 0.000 0.232 26 G HA3 -0.209 3.753 3.960 0.002 0.000 0.232 26 G C -0.404 174.317 174.900 -0.299 0.000 0.986 26 G CA -0.107 44.839 45.100 -0.257 0.000 0.643 26 G HN 0.705 nan 8.290 nan 0.000 0.522 27 Y N 1.932 122.160 120.300 -0.119 0.000 2.308 27 Y HA 0.522 5.073 4.550 0.003 0.000 0.329 27 Y C 1.383 177.294 175.900 0.020 0.000 1.111 27 Y CA 0.091 58.164 58.100 -0.043 0.000 1.179 27 Y CB 1.202 39.670 38.460 0.013 0.000 1.201 27 Y HN 0.063 nan 8.280 nan 0.000 0.483 28 T N 3.822 118.497 114.554 0.202 0.000 2.866 28 T HA -0.040 4.311 4.350 0.002 0.000 0.293 28 T C 0.539 175.321 174.700 0.137 0.000 1.005 28 T CA 0.906 63.084 62.100 0.130 0.000 1.162 28 T CB -0.220 68.710 68.868 0.102 0.000 0.968 28 T HN 0.815 nan 8.240 nan 0.000 0.530 29 D N 1.699 122.157 120.400 0.095 0.000 3.059 29 D HA -0.239 4.402 4.640 0.002 0.000 0.213 29 D C 0.528 176.886 176.300 0.097 0.000 1.144 29 D CA 1.493 55.539 54.000 0.077 0.000 0.975 29 D CB -1.493 39.340 40.800 0.057 0.000 1.125 29 D HN 0.782 nan 8.370 nan 0.000 0.412 30 S N -1.256 114.547 115.700 0.172 0.000 3.559 30 S HA -0.329 4.143 4.470 0.002 0.000 0.369 30 S C 0.301 175.018 174.600 0.195 0.000 0.987 30 S CA 1.185 59.551 58.200 0.277 0.000 1.187 30 S CB -1.161 62.167 63.200 0.214 0.000 0.914 30 S HN 0.545 nan 8.310 nan 0.000 0.480 31 R N 1.091 121.681 120.500 0.151 0.000 2.338 31 R HA 0.634 4.975 4.340 0.002 0.000 0.317 31 R C -0.533 175.708 176.300 -0.098 0.000 0.968 31 R CA -0.596 55.476 56.100 -0.048 0.000 0.849 31 R CB 0.957 31.239 30.300 -0.031 0.000 1.128 31 R HN 0.530 nan 8.270 nan 0.000 0.448 32 Y N -0.729 119.364 120.300 -0.345 0.000 2.522 32 Y HA 0.286 4.838 4.550 0.003 0.000 0.326 32 Y C -0.445 175.284 175.900 -0.285 0.000 1.198 32 Y CA -1.759 56.036 58.100 -0.507 0.000 1.112 32 Y CB -0.301 37.442 38.460 -1.194 0.000 1.342 32 Y HN 0.673 nan 8.280 nan 0.000 0.460 33 c N 3.585 122.136 118.600 -0.082 0.000 2.563 33 c HA 0.856 5.427 4.570 0.002 0.000 0.358 33 c C 0.006 174.117 174.090 0.035 0.000 1.336 33 c CA -0.560 55.743 56.329 -0.043 0.000 2.454 33 c CB 1.096 43.649 42.510 0.072 0.000 2.448 33 c HN 1.172 nan 8.230 nan 0.000 0.670 34 M N 1.736 121.321 119.600 -0.025 0.000 2.413 34 M HA 0.607 5.088 4.480 0.002 0.000 0.287 34 M C -1.094 175.134 176.300 -0.119 0.000 1.186 34 M CA -0.196 55.032 55.300 -0.120 0.000 0.927 34 M CB 2.060 34.603 32.600 -0.096 0.000 1.715 34 M HN 1.179 nan 8.290 nan 0.000 0.478 35 A N 2.723 125.326 122.820 -0.363 0.000 2.469 35 A HA 0.889 5.210 4.320 0.002 0.000 0.299 35 A C -2.507 174.923 177.584 -0.257 0.000 1.098 35 A CA -0.469 51.476 52.037 -0.153 0.000 0.737 35 A CB 1.258 20.127 19.000 -0.219 0.000 1.312 35 A HN 0.901 nan 8.150 nan 0.000 0.414 36 W N 0.123 121.391 121.300 -0.053 0.000 2.702 36 W HA 0.717 5.378 4.660 0.001 0.000 0.331 36 W C -0.961 175.448 176.519 -0.183 0.000 1.049 36 W CA -0.071 57.272 57.345 -0.004 0.000 1.230 36 W CB 1.795 31.260 29.460 0.008 0.000 1.408 36 W HN 0.553 nan 8.180 nan 0.000 0.492 37 F N 1.674 121.863 119.950 0.398 0.000 2.650 37 F HA 0.685 5.213 4.527 0.002 0.000 0.320 37 F C 0.076 176.036 175.800 0.267 0.000 1.091 37 F CA -1.492 56.706 58.000 0.329 0.000 0.962 37 F CB 2.064 41.345 39.000 0.469 0.000 1.363 37 F HN 0.218 nan 8.300 nan 0.000 0.482 38 R N 1.100 121.779 120.500 0.297 0.000 2.707 38 R HA 0.698 5.039 4.340 0.002 0.000 0.272 38 R C -2.016 174.372 176.300 0.148 0.000 1.011 38 R CA -1.024 55.065 56.100 -0.018 0.000 0.893 38 R CB 2.504 32.315 30.300 -0.816 0.000 1.233 38 R HN 0.730 nan 8.270 nan 0.000 0.464 39 Q N 1.794 121.694 119.800 0.167 0.000 2.280 39 Q HA 0.517 4.858 4.340 0.002 0.000 0.259 39 Q C -1.708 174.373 176.000 0.135 0.000 0.964 39 Q CA -0.520 55.390 55.803 0.178 0.000 0.844 39 Q CB 2.449 31.329 28.738 0.237 0.000 1.334 39 Q HN 0.874 nan 8.270 nan 0.000 0.423 40 A N 4.797 127.669 122.820 0.087 0.000 2.354 40 A HA 0.640 4.961 4.320 0.002 0.000 0.269 40 A C -2.380 175.251 177.584 0.078 0.000 1.109 40 A CA -1.236 50.848 52.037 0.079 0.000 0.800 40 A CB 0.026 19.064 19.000 0.062 0.000 1.045 40 A HN 0.563 nan 8.150 nan 0.000 0.489 41 P HA 0.266 nan 4.420 nan 0.000 0.266 41 P C 1.112 178.439 177.300 0.045 0.000 1.195 41 P CA 1.691 64.828 63.100 0.061 0.000 0.768 41 P CB 0.677 32.411 31.700 0.056 0.000 0.838 42 G N 1.064 109.885 108.800 0.036 0.000 2.253 42 G HA2 -0.218 3.743 3.960 0.002 0.000 0.251 42 G HA3 -0.218 3.743 3.960 0.002 0.000 0.251 42 G C 0.260 175.178 174.900 0.030 0.000 0.998 42 G CA 0.075 45.191 45.100 0.028 0.000 0.621 42 G HN 0.539 nan 8.290 nan 0.000 0.524 43 K N 0.537 120.960 120.400 0.039 0.000 2.210 43 K HA 0.632 4.953 4.320 0.002 0.000 0.236 43 K C 0.026 176.652 176.600 0.044 0.000 1.016 43 K CA -0.838 55.474 56.287 0.042 0.000 0.913 43 K CB 1.445 33.975 32.500 0.050 0.000 1.141 43 K HN 0.196 nan 8.250 nan 0.000 0.462 44 E N 1.162 121.391 120.200 0.049 0.000 2.318 44 E HA 0.099 4.450 4.350 0.002 0.000 0.265 44 E C -0.542 176.109 176.600 0.086 0.000 1.069 44 E CA -0.305 56.128 56.400 0.055 0.000 0.893 44 E CB 0.845 30.580 29.700 0.058 0.000 1.076 44 E HN 0.321 nan 8.360 nan 0.000 0.414 45 R N 1.969 122.526 120.500 0.095 0.000 2.438 45 R HA 0.161 4.502 4.340 0.002 0.000 0.287 45 R C -0.506 175.944 176.300 0.250 0.000 1.077 45 R CA -0.096 56.100 56.100 0.161 0.000 1.034 45 R CB 0.564 30.931 30.300 0.111 0.000 0.993 45 R HN 0.623 nan 8.270 nan 0.000 0.459 46 E N 4.319 124.699 120.200 0.300 0.000 2.199 46 E HA 0.070 4.421 4.350 0.002 0.000 0.265 46 E C -1.524 175.312 176.600 0.393 0.000 0.882 46 E CA -0.903 55.675 56.400 0.298 0.000 0.759 46 E CB 0.792 30.586 29.700 0.157 0.000 1.148 46 E HN 0.571 nan 8.360 nan 0.000 0.412 47 W N 5.445 126.864 121.300 0.198 0.000 2.210 47 W HA 0.181 4.841 4.660 0.001 0.000 0.330 47 W C -0.438 176.041 176.519 -0.068 0.000 1.334 47 W CA 0.043 57.297 57.345 -0.152 0.000 1.227 47 W CB 0.916 30.278 29.460 -0.165 0.000 1.178 47 W HN 0.391 nan 8.180 nan 0.000 0.560 48 V N 4.361 123.545 119.914 -1.217 0.000 2.948 48 V HA 0.519 4.640 4.120 0.002 0.000 0.234 48 V C 0.553 175.880 176.094 -1.279 0.000 1.205 48 V CA 0.720 62.532 62.300 -0.813 0.000 1.234 48 V CB -0.307 31.415 31.823 -0.168 0.000 1.020 48 V HN 0.717 nan 8.190 nan 0.000 0.491 49 A N 0.269 122.356 122.820 -1.221 0.000 2.604 49 A HA 0.892 5.213 4.320 0.002 0.000 0.295 49 A C -1.220 176.525 177.584 0.268 0.000 1.067 49 A CA -0.563 51.215 52.037 -0.432 0.000 0.683 49 A CB 2.112 21.000 19.000 -0.187 0.000 1.281 49 A HN 0.250 nan 8.150 nan 0.000 0.407 50 R N 0.386 121.259 120.500 0.622 0.000 2.651 50 R HA 0.808 5.149 4.340 0.002 0.000 0.278 50 R C -1.924 174.470 176.300 0.157 0.000 1.010 50 R CA -0.325 56.110 56.100 0.558 0.000 0.896 50 R CB 1.378 32.069 30.300 0.652 0.000 1.211 50 R HN 1.137 nan 8.270 nan 0.000 0.456 51 I N 3.373 123.787 120.570 -0.260 0.000 2.730 51 I HA 0.520 4.692 4.170 0.002 0.000 0.298 51 I C -0.928 175.056 176.117 -0.221 0.000 1.089 51 I CA -1.063 59.931 61.300 -0.510 0.000 1.041 51 I CB 1.864 39.148 38.000 -1.194 0.000 1.235 51 I HN 0.956 nan 8.210 nan 0.000 0.423 52 N N 3.369 121.974 118.700 -0.159 0.000 2.405 52 N HA 0.126 4.867 4.740 0.002 0.000 0.269 52 N C 0.670 176.083 175.510 -0.162 0.000 1.249 52 N CA 0.067 53.065 53.050 -0.086 0.000 0.974 52 N CB 0.880 39.349 38.487 -0.031 0.000 1.204 52 N HN 0.656 nan 8.380 nan 0.000 0.565 53 S N -1.911 113.707 115.700 -0.136 0.000 2.423 53 S HA -0.030 4.441 4.470 0.002 0.000 0.231 53 S C 1.769 176.257 174.600 -0.185 0.000 1.014 53 S CA 0.806 58.889 58.200 -0.196 0.000 0.965 53 S CB -1.124 61.988 63.200 -0.147 0.000 0.785 53 S HN 0.789 nan 8.310 nan 0.000 0.495 54 G N 0.801 109.524 108.800 -0.127 0.000 2.572 54 G HA2 0.059 4.020 3.960 0.002 0.000 0.216 54 G HA3 0.059 4.020 3.960 0.002 0.000 0.216 54 G C 0.511 175.339 174.900 -0.121 0.000 1.133 54 G CA -0.129 44.907 45.100 -0.106 0.000 0.791 54 G HN 0.363 nan 8.290 nan 0.000 0.538 55 R N 0.181 120.590 120.500 -0.152 0.000 3.656 55 R HA -0.135 4.206 4.340 0.002 0.000 0.297 55 R C 0.228 176.459 176.300 -0.114 0.000 1.166 55 R CA 1.327 57.329 56.100 -0.163 0.000 0.799 55 R CB -2.266 27.945 30.300 -0.149 0.000 1.285 55 R HN 0.709 nan 8.270 nan 0.000 0.477 56 D N -0.795 119.545 120.400 -0.101 0.000 2.500 56 D HA 0.236 4.877 4.640 0.002 0.000 0.217 56 D C 0.489 176.741 176.300 -0.081 0.000 1.159 56 D CA 0.000 53.958 54.000 -0.070 0.000 0.828 56 D CB 0.500 41.271 40.800 -0.049 0.000 1.039 56 D HN 0.336 nan 8.370 nan 0.000 0.512 57 I N 1.171 121.669 120.570 -0.121 0.000 2.586 57 I HA 0.286 4.457 4.170 0.002 0.000 0.288 57 I C -0.920 175.044 176.117 -0.255 0.000 1.147 57 I CA -0.520 60.676 61.300 -0.173 0.000 1.047 57 I CB 2.317 40.252 38.000 -0.110 0.000 1.244 57 I HN -0.105 nan 8.210 nan 0.000 0.429 58 T N 1.470 115.818 114.554 -0.344 0.000 2.908 58 T HA 0.733 5.084 4.350 0.002 0.000 0.290 58 T C -1.077 173.221 174.700 -0.669 0.000 1.034 58 T CA -0.833 61.051 62.100 -0.360 0.000 1.010 58 T CB 1.843 70.642 68.868 -0.115 0.000 1.068 58 T HN 0.254 nan 8.240 nan 0.000 0.481 59 Y N 0.071 120.276 120.300 -0.158 0.000 2.442 59 Y HA 0.643 5.194 4.550 0.001 0.000 0.344 59 Y C -1.043 174.797 175.900 -0.099 0.000 0.976 59 Y CA -1.178 56.941 58.100 0.032 0.000 1.040 59 Y CB 1.977 40.583 38.460 0.243 0.000 1.228 59 Y HN 0.704 nan 8.280 nan 0.000 0.451 60 Y N 0.419 120.999 120.300 0.467 0.000 2.512 60 Y HA 0.718 5.269 4.550 0.001 0.000 0.348 60 Y C 0.166 176.134 175.900 0.113 0.000 0.990 60 Y CA -1.670 56.487 58.100 0.096 0.000 1.033 60 Y CB 1.579 40.044 38.460 0.007 0.000 1.259 60 Y HN 0.733 nan 8.280 nan 0.000 0.461 61 A N 1.165 123.916 122.820 -0.114 0.000 2.466 61 A HA 0.068 4.390 4.320 0.002 0.000 0.238 61 A C 0.799 178.447 177.584 0.107 0.000 1.074 61 A CA -0.037 52.074 52.037 0.124 0.000 0.774 61 A CB 0.106 19.065 19.000 -0.068 0.000 1.015 61 A HN 0.893 nan 8.150 nan 0.000 0.498 62 D N 0.849 121.330 120.400 0.134 0.000 2.149 62 D HA -0.145 4.496 4.640 0.002 0.000 0.198 62 D C 2.252 178.542 176.300 -0.017 0.000 0.990 62 D CA 2.054 56.096 54.000 0.069 0.000 0.839 62 D CB -0.230 40.614 40.800 0.073 0.000 0.948 62 D HN 0.678 nan 8.370 nan 0.000 0.460 63 S N -0.189 115.483 115.700 -0.046 0.000 2.555 63 S HA -0.065 4.406 4.470 0.002 0.000 0.230 63 S C 1.791 176.237 174.600 -0.257 0.000 0.978 63 S CA 0.979 59.112 58.200 -0.112 0.000 0.934 63 S CB -0.058 63.090 63.200 -0.086 0.000 0.766 63 S HN 0.233 nan 8.310 nan 0.000 0.533 64 V N -3.006 116.706 119.914 -0.337 0.000 3.562 64 V HA 0.435 4.556 4.120 0.002 0.000 0.270 64 V C 0.489 176.321 176.094 -0.437 0.000 1.418 64 V CA -0.452 61.458 62.300 -0.651 0.000 1.033 64 V CB -0.669 30.467 31.823 -1.145 0.000 0.820 64 V HN 0.252 nan 8.190 nan 0.000 0.441 65 K N 1.486 121.746 120.400 -0.234 0.000 2.530 65 K HA 0.260 4.582 4.320 0.002 0.000 0.280 65 K C 1.370 177.854 176.600 -0.194 0.000 1.004 65 K CA 1.434 57.610 56.287 -0.185 0.000 1.071 65 K CB 0.026 32.516 32.500 -0.016 0.000 0.876 65 K HN 0.958 nan 8.250 nan 0.000 0.487 66 G N 3.561 112.222 108.800 -0.231 0.000 2.212 66 G HA2 -0.325 3.636 3.960 0.002 0.000 0.266 66 G HA3 -0.325 3.636 3.960 0.002 0.000 0.266 66 G C 0.876 175.693 174.900 -0.138 0.000 0.978 66 G CA 0.686 45.690 45.100 -0.160 0.000 0.632 66 G HN 0.747 nan 8.290 nan 0.000 0.537 67 R N -1.549 118.860 120.500 -0.152 0.000 2.225 67 R HA 0.348 4.689 4.340 0.002 0.000 0.194 67 R C -0.040 176.362 176.300 0.170 0.000 0.949 67 R CA 0.283 56.372 56.100 -0.019 0.000 1.088 67 R CB 0.398 30.672 30.300 -0.043 0.000 1.106 67 R HN 0.248 nan 8.270 nan 0.000 0.566 68 F N 1.767 121.523 119.950 -0.324 0.000 2.444 68 F HA 0.351 4.878 4.527 0.001 0.000 0.342 68 F C 0.334 175.811 175.800 -0.538 0.000 1.121 68 F CA -1.328 56.457 58.000 -0.359 0.000 0.997 68 F CB 1.669 40.485 39.000 -0.308 0.000 1.130 68 F HN -0.123 nan 8.300 nan 0.000 0.454 69 T N -0.240 114.200 114.554 -0.191 0.000 2.900 69 T HA 0.660 5.012 4.350 0.002 0.000 0.295 69 T C -0.597 174.131 174.700 0.047 0.000 1.044 69 T CA -0.732 61.304 62.100 -0.107 0.000 0.995 69 T CB 1.344 70.182 68.868 -0.049 0.000 1.072 69 T HN 0.074 nan 8.240 nan 0.000 0.473 70 F N 1.601 121.733 119.950 0.303 0.000 2.506 70 F HA 0.561 5.090 4.527 0.002 0.000 0.351 70 F C 1.327 177.215 175.800 0.147 0.000 1.136 70 F CA 0.478 58.605 58.000 0.212 0.000 1.298 70 F CB 1.147 40.272 39.000 0.207 0.000 1.145 70 F HN 0.778 nan 8.300 nan 0.000 0.593 71 S N 0.894 116.821 115.700 0.378 0.000 2.705 71 S HA 0.748 5.219 4.470 0.002 0.000 0.280 71 S C -1.597 173.189 174.600 0.310 0.000 1.174 71 S CA -0.424 57.949 58.200 0.287 0.000 0.823 71 S CB 1.743 65.080 63.200 0.228 0.000 1.162 71 S HN 0.631 nan 8.310 nan 0.000 0.487 72 Q N 0.745 120.710 119.800 0.274 0.000 3.289 72 Q HA 0.277 4.618 4.340 0.002 0.000 0.158 72 Q C -2.334 173.718 176.000 0.087 0.000 1.008 72 Q CA 0.126 56.006 55.803 0.128 0.000 1.146 72 Q CB 0.223 29.013 28.738 0.086 0.000 2.055 72 Q HN 0.822 nan 8.270 nan 0.000 0.581 73 D N 1.131 121.559 120.400 0.048 0.000 2.579 73 D HA 0.632 5.273 4.640 0.002 0.000 0.257 73 D C -1.369 174.931 176.300 -0.001 0.000 1.176 73 D CA -0.610 53.408 54.000 0.030 0.000 0.914 73 D CB 1.220 42.049 40.800 0.049 0.000 1.431 73 D HN 0.501 nan 8.370 nan 0.000 0.454 74 N N 1.082 119.780 118.700 -0.003 0.000 2.443 74 N HA 0.565 5.306 4.740 0.002 0.000 0.269 74 N C -1.269 174.241 175.510 0.000 0.000 0.985 74 N CA -0.744 52.300 53.050 -0.010 0.000 0.921 74 N CB 1.844 40.316 38.487 -0.026 0.000 1.195 74 N HN 0.421 nan 8.380 nan 0.000 0.492 75 A N 1.449 124.271 122.820 0.004 0.000 2.306 75 A HA 0.450 4.771 4.320 0.002 0.000 0.314 75 A C 0.756 178.344 177.584 0.007 0.000 1.164 75 A CA -0.468 51.569 52.037 -0.001 0.000 0.822 75 A CB 1.490 20.493 19.000 0.004 0.000 1.130 75 A HN 0.608 nan 8.150 nan 0.000 0.496 76 K N 0.320 120.717 120.400 -0.005 0.000 2.380 76 K HA 0.066 4.387 4.320 0.002 0.000 0.200 76 K C 0.474 177.080 176.600 0.010 0.000 1.201 76 K CA 0.739 57.028 56.287 0.002 0.000 0.916 76 K CB 0.092 32.589 32.500 -0.005 0.000 1.187 76 K HN 0.873 nan 8.250 nan 0.000 0.498 77 N N -0.184 118.516 118.700 -0.001 0.000 2.292 77 N HA -0.152 4.589 4.740 0.002 0.000 0.219 77 N C -0.575 174.948 175.510 0.022 0.000 1.011 77 N CA 1.937 55.020 53.050 0.054 0.000 2.776 77 N CB -1.282 37.292 38.487 0.146 0.000 0.819 77 N HN 0.200 nan 8.380 nan 0.000 0.457 78 T N 2.576 117.105 114.554 -0.042 0.000 2.817 78 T HA 0.374 4.725 4.350 0.002 0.000 0.295 78 T C 0.356 174.883 174.700 -0.289 0.000 0.958 78 T CA -0.069 61.930 62.100 -0.168 0.000 1.157 78 T CB 1.357 70.071 68.868 -0.256 0.000 0.898 78 T HN 0.056 nan 8.240 nan 0.000 0.536 79 V N 4.886 124.670 119.914 -0.216 0.000 2.384 79 V HA 0.356 4.477 4.120 0.002 0.000 0.287 79 V C -0.814 175.240 176.094 -0.068 0.000 1.020 79 V CA -1.013 61.236 62.300 -0.085 0.000 0.850 79 V CB 0.635 32.527 31.823 0.114 0.000 0.987 79 V HN 0.720 nan 8.190 nan 0.000 0.436 80 Y N 4.269 124.711 120.300 0.237 0.000 2.320 80 Y HA 0.570 5.121 4.550 0.001 0.000 0.334 80 Y C -0.047 175.907 175.900 0.089 0.000 1.055 80 Y CA -1.133 57.047 58.100 0.134 0.000 1.143 80 Y CB 1.516 40.002 38.460 0.044 0.000 1.193 80 Y HN 0.499 nan 8.280 nan 0.000 0.477 81 L N 4.195 125.398 121.223 -0.033 0.000 2.270 81 L HA 0.367 4.708 4.340 0.002 0.000 0.286 81 L C -0.438 176.175 176.870 -0.428 0.000 1.059 81 L CA -0.626 53.942 54.840 -0.453 0.000 0.839 81 L CB 0.564 41.925 42.059 -1.162 0.000 1.221 81 L HN 0.612 nan 8.230 nan 0.000 0.431 82 Q N 5.120 124.745 119.800 -0.291 0.000 2.307 82 Q HA 0.405 4.746 4.340 0.002 0.000 0.259 82 Q C -1.170 174.579 176.000 -0.418 0.000 0.998 82 Q CA 0.537 56.171 55.803 -0.281 0.000 0.923 82 Q CB 0.773 29.419 28.738 -0.153 0.000 1.196 82 Q HN 0.633 nan 8.270 nan 0.000 0.416 83 M N 4.191 123.464 119.600 -0.545 0.000 2.036 83 M HA 0.364 4.845 4.480 0.002 0.000 0.337 83 M C -0.961 175.117 176.300 -0.370 0.000 1.012 83 M CA -0.640 54.195 55.300 -0.775 0.000 0.962 83 M CB 1.140 32.922 32.600 -1.363 0.000 1.423 83 M HN 0.486 nan 8.290 nan 0.000 0.405 84 D N 0.878 121.194 120.400 -0.140 0.000 2.387 84 D HA 0.311 4.952 4.640 0.002 0.000 0.255 84 D C 0.291 176.604 176.300 0.021 0.000 1.081 84 D CA -0.079 53.883 54.000 -0.064 0.000 0.994 84 D CB 1.519 42.285 40.800 -0.056 0.000 1.127 84 D HN 0.571 nan 8.370 nan 0.000 0.513 85 S N -0.405 115.291 115.700 -0.007 0.000 3.559 85 S HA -0.199 4.272 4.470 0.002 0.000 0.369 85 S C 0.402 175.025 174.600 0.039 0.000 0.987 85 S CA 0.016 58.220 58.200 0.008 0.000 1.187 85 S CB -1.385 61.817 63.200 0.004 0.000 0.914 85 S HN 0.311 nan 8.310 nan 0.000 0.480 86 L N 1.040 122.279 121.223 0.027 0.000 2.461 86 L HA 0.190 4.531 4.340 0.002 0.000 0.272 86 L C 0.903 177.801 176.870 0.047 0.000 1.197 86 L CA 0.583 55.459 54.840 0.060 0.000 0.836 86 L CB 0.384 42.439 42.059 -0.007 0.000 1.105 86 L HN 0.410 nan 8.230 nan 0.000 0.477 87 E N 2.879 123.120 120.200 0.069 0.000 2.277 87 E HA 0.271 4.623 4.350 0.002 0.000 0.266 87 E C -1.993 174.637 176.600 0.051 0.000 0.901 87 E CA -1.835 54.591 56.400 0.043 0.000 0.782 87 E CB 1.391 31.109 29.700 0.031 0.000 1.228 87 E HN 0.289 nan 8.360 nan 0.000 0.424 88 P HA -0.189 nan 4.420 nan 0.000 0.218 88 P C 0.394 177.726 177.300 0.054 0.000 1.146 88 P CA 1.228 64.352 63.100 0.040 0.000 0.813 88 P CB 0.229 31.945 31.700 0.027 0.000 0.778 89 E N -0.803 119.428 120.200 0.051 0.000 2.418 89 E HA -0.111 4.241 4.350 0.002 0.000 0.197 89 E C 1.165 177.818 176.600 0.088 0.000 1.026 89 E CA 0.744 57.176 56.400 0.053 0.000 0.862 89 E CB -0.696 29.023 29.700 0.030 0.000 0.799 89 E HN 0.340 nan 8.360 nan 0.000 0.518 90 D N 0.004 120.482 120.400 0.132 0.000 2.340 90 D HA -0.015 4.626 4.640 0.002 0.000 0.220 90 D C -0.066 176.404 176.300 0.284 0.000 1.039 90 D CA 0.365 54.517 54.000 0.254 0.000 0.866 90 D CB 0.034 41.038 40.800 0.340 0.000 0.913 90 D HN 0.011 nan 8.370 nan 0.000 0.523 91 T N 1.577 116.234 114.554 0.172 0.000 2.829 91 T HA 0.412 4.763 4.350 0.002 0.000 0.293 91 T C 0.243 175.040 174.700 0.160 0.000 0.970 91 T CA 0.131 62.324 62.100 0.155 0.000 1.168 91 T CB 0.669 69.592 68.868 0.091 0.000 0.911 91 T HN 0.198 nan 8.240 nan 0.000 0.535 92 A N 3.287 126.230 122.820 0.205 0.000 2.481 92 A HA 0.554 4.875 4.320 0.002 0.000 0.295 92 A C -0.329 177.356 177.584 0.169 0.000 0.986 92 A CA -1.087 51.020 52.037 0.116 0.000 0.617 92 A CB 0.528 19.502 19.000 -0.044 0.000 1.364 92 A HN 0.550 nan 8.150 nan 0.000 0.452 93 T N 1.524 116.120 114.554 0.071 0.000 2.780 93 T HA 0.529 4.881 4.350 0.002 0.000 0.294 93 T C -0.782 173.832 174.700 -0.143 0.000 0.949 93 T CA 0.659 62.740 62.100 -0.031 0.000 1.074 93 T CB -0.120 68.645 68.868 -0.171 0.000 0.910 93 T HN 0.335 nan 8.240 nan 0.000 0.501 94 Y N 1.968 122.158 120.300 -0.185 0.000 2.320 94 Y HA 0.454 5.005 4.550 0.002 0.000 0.334 94 Y C -0.352 175.575 175.900 0.046 0.000 1.055 94 Y CA -0.974 57.154 58.100 0.047 0.000 1.143 94 Y CB 1.008 39.523 38.460 0.091 0.000 1.193 94 Y HN 0.581 nan 8.280 nan 0.000 0.477 95 Y N 1.778 122.429 120.300 0.584 0.000 2.391 95 Y HA 0.401 4.951 4.550 0.002 0.000 0.341 95 Y C -0.240 175.783 175.900 0.205 0.000 0.965 95 Y CA -1.103 57.250 58.100 0.422 0.000 1.067 95 Y CB 1.433 40.158 38.460 0.442 0.000 1.199 95 Y HN 0.579 nan 8.280 nan 0.000 0.450 96 c N 3.429 121.976 118.600 -0.088 0.000 2.388 96 c HA 0.915 5.486 4.570 0.002 0.000 0.362 96 c C 0.069 173.876 174.090 -0.472 0.000 1.266 96 c CA -0.158 55.724 56.329 -0.746 0.000 2.028 96 c CB -1.241 40.887 42.510 -0.636 0.000 2.440 96 c HN 0.881 nan 8.230 nan 0.000 0.547 97 A N 4.082 126.477 122.820 -0.707 0.000 2.475 97 A HA 0.909 5.230 4.320 0.002 0.000 0.301 97 A C -0.275 176.849 177.584 -0.766 0.000 1.059 97 A CA -0.234 51.225 52.037 -0.963 0.000 0.710 97 A CB 1.659 19.501 19.000 -1.931 0.000 1.288 97 A HN 1.109 nan 8.150 nan 0.000 0.408 98 T N -1.189 113.178 114.554 -0.312 0.000 2.906 98 T HA 0.789 5.140 4.350 0.002 0.000 0.295 98 T C -1.145 173.800 174.700 0.409 0.000 1.061 98 T CA -0.561 61.569 62.100 0.050 0.000 1.000 98 T CB 2.202 71.098 68.868 0.047 0.000 1.103 98 T HN 0.584 nan 8.240 nan 0.000 0.486 99 D N 0.030 120.681 120.400 0.419 0.000 2.744 99 D HA 0.421 5.062 4.640 0.002 0.000 0.304 99 D C -0.194 176.233 176.300 0.211 0.000 1.179 99 D CA -0.869 53.363 54.000 0.386 0.000 1.024 99 D CB 2.078 43.037 40.800 0.265 0.000 1.453 99 D HN 0.871 nan 8.370 nan 0.000 0.529 100 I N -1.263 119.475 120.570 0.279 0.000 2.696 100 I HA 0.258 4.429 4.170 0.002 0.000 0.284 100 I C -1.699 174.470 176.117 0.086 0.000 1.129 100 I CA -1.365 60.052 61.300 0.195 0.000 1.410 100 I CB 0.585 38.728 38.000 0.238 0.000 1.399 100 I HN 0.100 nan 8.210 nan 0.000 0.579 101 P HA -0.218 nan 4.420 nan 0.000 0.216 101 P C 1.682 178.993 177.300 0.018 0.000 1.154 101 P CA 1.154 64.264 63.100 0.017 0.000 0.865 101 P CB 0.062 31.763 31.700 0.002 0.000 0.789 102 L N -0.809 120.431 121.223 0.029 0.000 2.046 102 L HA -0.127 4.214 4.340 0.002 0.000 0.208 102 L C 2.413 179.283 176.870 0.001 0.000 1.077 102 L CA 1.851 56.701 54.840 0.016 0.000 0.747 102 L CB -0.807 41.267 42.059 0.024 0.000 0.896 102 L HN -0.144 nan 8.230 nan 0.000 0.432 103 R N -1.545 118.960 120.500 0.007 0.000 2.073 103 R HA -0.098 4.243 4.340 0.002 0.000 0.229 103 R C 2.307 178.568 176.300 -0.065 0.000 1.120 103 R CA 1.506 57.591 56.100 -0.025 0.000 0.967 103 R CB -1.259 29.039 30.300 -0.004 0.000 0.862 103 R HN 0.414 nan 8.270 nan 0.000 0.436 104 c N 0.326 118.904 118.600 -0.037 0.000 2.413 104 c HA -0.079 4.492 4.570 0.002 0.000 0.277 104 c C 2.688 176.744 174.090 -0.056 0.000 1.265 104 c CA 0.448 56.748 56.329 -0.047 0.000 1.752 104 c CB -1.004 41.521 42.510 0.026 0.000 1.998 104 c HN 0.485 nan 8.230 nan 0.000 0.489 105 R N 0.844 121.321 120.500 -0.038 0.000 2.133 105 R HA -0.169 4.172 4.340 0.002 0.000 0.247 105 R C 1.018 177.280 176.300 -0.063 0.000 1.151 105 R CA 1.920 57.996 56.100 -0.039 0.000 0.971 105 R CB -0.205 30.079 30.300 -0.026 0.000 0.866 105 R HN 0.556 nan 8.270 nan 0.000 0.447 106 D N -0.630 119.724 120.400 -0.078 0.000 2.369 106 D HA 0.096 4.737 4.640 0.002 0.000 0.211 106 D C -0.124 176.100 176.300 -0.126 0.000 1.077 106 D CA 0.202 54.149 54.000 -0.090 0.000 0.842 106 D CB 0.441 41.197 40.800 -0.073 0.000 0.947 106 D HN 0.240 nan 8.370 nan 0.000 0.509 107 I N 2.716 123.186 120.570 -0.167 0.000 2.294 107 I HA 0.005 4.176 4.170 0.002 0.000 0.295 107 I C 0.746 176.749 176.117 -0.190 0.000 1.098 107 I CA -0.761 60.404 61.300 -0.225 0.000 1.277 107 I CB 0.922 38.662 38.000 -0.433 0.000 1.434 107 I HN -0.210 nan 8.210 nan 0.000 0.498 108 V N 4.135 123.941 119.914 -0.181 0.000 2.832 108 V HA -0.094 4.027 4.120 0.002 0.000 0.299 108 V C 1.382 177.294 176.094 -0.304 0.000 1.201 108 V CA 0.580 62.748 62.300 -0.220 0.000 1.325 108 V CB 0.333 32.038 31.823 -0.196 0.000 0.871 108 V HN 0.889 nan 8.190 nan 0.000 0.509 109 A N 4.478 127.052 122.820 -0.409 0.000 1.873 109 A HA -0.011 4.310 4.320 0.002 0.000 0.215 109 A C 1.491 178.645 177.584 -0.717 0.000 1.186 109 A CA 1.365 53.091 52.037 -0.518 0.000 0.616 109 A CB -0.352 18.036 19.000 -1.019 0.000 0.823 109 A HN 0.901 nan 8.150 nan 0.000 0.442 110 K N -0.482 119.419 120.400 -0.833 0.000 2.244 110 K HA 0.419 4.740 4.320 0.002 0.000 0.263 110 K C 0.536 176.451 176.600 -1.142 0.000 1.103 110 K CA 0.361 55.839 56.287 -1.349 0.000 0.966 110 K CB 0.312 32.442 32.500 -0.617 0.000 1.429 110 K HN 0.594 nan 8.250 nan 0.000 0.434 111 G N 2.259 110.118 108.800 -1.568 0.000 2.278 111 G HA2 -0.225 3.736 3.960 0.002 0.000 0.210 111 G HA3 -0.225 3.736 3.960 0.002 0.000 0.210 111 G C 0.538 175.334 174.900 -0.174 0.000 1.000 111 G CA -0.451 44.333 45.100 -0.527 0.000 0.635 111 G HN 0.729 nan 8.290 nan 0.000 0.495 112 G N 1.101 109.746 108.800 -0.258 0.000 2.305 112 G HA2 0.415 4.376 3.960 0.002 0.000 0.243 112 G HA3 0.415 4.376 3.960 0.002 0.000 0.243 112 G C 0.539 175.621 174.900 0.304 0.000 1.288 112 G CA 1.019 46.100 45.100 -0.032 0.000 0.901 112 G HN 0.876 nan 8.290 nan 0.000 0.516 113 D N 0.216 120.787 120.400 0.285 0.000 2.539 113 D HA 0.037 4.678 4.640 0.002 0.000 0.232 113 D C 1.511 178.022 176.300 0.351 0.000 1.256 113 D CA 0.212 54.535 54.000 0.540 0.000 0.810 113 D CB -0.205 40.877 40.800 0.470 0.000 1.090 113 D HN 0.453 nan 8.370 nan 0.000 0.519 114 G N 0.552 109.345 108.800 -0.011 0.000 3.340 114 G HA2 0.135 4.096 3.960 0.002 0.000 0.240 114 G HA3 0.135 4.096 3.960 0.002 0.000 0.240 114 G C -0.163 174.664 174.900 -0.121 0.000 1.327 114 G CA -0.449 44.619 45.100 -0.052 0.000 1.170 114 G HN 0.105 nan 8.290 nan 0.000 0.520 115 F N -0.471 119.571 119.950 0.153 0.000 2.538 115 F HA 0.276 4.803 4.527 0.001 0.000 0.371 115 F C 1.701 177.571 175.800 0.117 0.000 1.087 115 F CA -0.825 57.194 58.000 0.030 0.000 1.250 115 F CB 0.965 39.793 39.000 -0.287 0.000 1.110 115 F HN -0.005 nan 8.300 nan 0.000 0.570 116 R N 2.395 122.978 120.500 0.137 0.000 2.096 116 R HA -0.060 4.281 4.340 0.002 0.000 0.235 116 R C -0.716 175.437 176.300 -0.245 0.000 1.127 116 R CA 1.450 57.480 56.100 -0.117 0.000 0.968 116 R CB -0.403 29.717 30.300 -0.299 0.000 0.861 116 R HN 0.610 nan 8.270 nan 0.000 0.440 117 Y N -1.769 118.628 120.300 0.162 0.000 2.393 117 Y HA 0.375 4.926 4.550 0.001 0.000 0.341 117 Y C -0.964 174.887 175.900 -0.082 0.000 0.988 117 Y CA -0.928 57.234 58.100 0.103 0.000 1.078 117 Y CB 1.432 39.920 38.460 0.046 0.000 1.203 117 Y HN -0.085 nan 8.280 nan 0.000 0.453 118 W N 1.177 122.576 121.300 0.166 0.000 2.883 118 W HA 0.629 5.291 4.660 0.003 0.000 0.335 118 W C 0.203 176.782 176.519 0.100 0.000 1.083 118 W CA -0.962 56.428 57.345 0.075 0.000 1.233 118 W CB 1.783 31.238 29.460 -0.009 0.000 1.412 118 W HN 0.677 nan 8.180 nan 0.000 0.490 119 G N 0.921 109.873 108.800 0.252 0.000 2.563 119 G HA2 0.405 4.366 3.960 0.002 0.000 0.283 119 G HA3 0.405 4.366 3.960 0.002 0.000 0.283 119 G C -0.901 174.197 174.900 0.331 0.000 1.309 119 G CA -0.684 44.545 45.100 0.216 0.000 1.022 119 G HN 0.447 nan 8.290 nan 0.000 0.501 120 Q N -0.109 119.839 119.800 0.247 0.000 2.331 120 Q HA 0.431 4.772 4.340 0.002 0.000 0.257 120 Q C 0.887 177.013 176.000 0.210 0.000 0.957 120 Q CA -0.421 55.533 55.803 0.253 0.000 0.923 120 Q CB 1.458 30.291 28.738 0.158 0.000 1.212 120 Q HN 0.674 nan 8.270 nan 0.000 0.443 121 G N 1.450 110.356 108.800 0.176 0.000 2.785 121 G HA2 0.059 4.020 3.960 0.002 0.000 0.256 121 G HA3 0.059 4.020 3.960 0.002 0.000 0.256 121 G C -0.371 174.486 174.900 -0.070 0.000 1.248 121 G CA -0.030 44.912 45.100 -0.264 0.000 0.914 121 G HN 0.457 nan 8.290 nan 0.000 0.580 122 T N -1.214 113.308 114.554 -0.054 0.000 2.886 122 T HA 0.399 4.750 4.350 0.002 0.000 0.292 122 T C -0.393 174.313 174.700 0.010 0.000 1.012 122 T CA -0.536 61.571 62.100 0.012 0.000 0.982 122 T CB 1.425 70.331 68.868 0.063 0.000 1.018 122 T HN 0.617 nan 8.240 nan 0.000 0.451 123 Q N 4.061 123.865 119.800 0.007 0.000 2.293 123 Q HA 0.470 4.811 4.340 0.002 0.000 0.263 123 Q C -1.203 174.807 176.000 0.016 0.000 1.002 123 Q CA -0.383 55.438 55.803 0.030 0.000 0.910 123 Q CB 0.660 29.412 28.738 0.023 0.000 1.185 123 Q HN 0.506 nan 8.270 nan 0.000 0.401 124 V N 4.283 124.235 119.914 0.064 0.000 2.398 124 V HA 0.347 4.468 4.120 0.002 0.000 0.286 124 V C 0.020 176.142 176.094 0.048 0.000 1.026 124 V CA -0.460 61.838 62.300 -0.003 0.000 0.868 124 V CB 1.589 33.348 31.823 -0.105 0.000 0.982 124 V HN 0.866 nan 8.190 nan 0.000 0.443 125 T N 4.901 119.458 114.554 0.006 0.000 2.847 125 T HA 0.622 4.973 4.350 0.002 0.000 0.291 125 T C -0.983 173.719 174.700 0.004 0.000 0.998 125 T CA -0.414 61.698 62.100 0.020 0.000 0.967 125 T CB 1.137 70.019 68.868 0.023 0.000 0.954 125 T HN 0.321 nan 8.240 nan 0.000 0.441 126 V N 5.665 125.590 119.914 0.019 0.000 2.384 126 V HA 0.587 4.708 4.120 0.002 0.000 0.287 126 V C 0.560 176.663 176.094 0.014 0.000 1.020 126 V CA -0.894 61.412 62.300 0.010 0.000 0.850 126 V CB 1.340 33.176 31.823 0.021 0.000 0.987 126 V HN 1.059 nan 8.190 nan 0.000 0.436 127 S N 3.736 119.439 115.700 0.005 0.000 2.508 127 S HA 0.590 5.062 4.470 0.002 0.000 0.284 127 S C 0.269 174.872 174.600 0.006 0.000 1.192 127 S CA -0.527 57.676 58.200 0.006 0.000 1.070 127 S CB 1.378 64.579 63.200 0.002 0.000 1.004 127 S HN 0.838 nan 8.310 nan 0.000 0.493 128 S N 0.000 115.705 115.700 0.009 0.000 2.498 128 S HA 0.000 4.471 4.470 0.002 0.000 0.327 128 S CA 0.000 58.204 58.200 0.007 0.000 1.107 128 S CB 0.000 63.205 63.200 0.009 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517