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 1kxq_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLVESGGG SVQAGGSLSL ScAASTYTDT VGWFRQAPGK EREGVAAIYR DATA SEQUENCE RTGYTYSADS VKGRFTLSQD NNKNTVYLQM NSLKPEDTGI YYcATGNSVR DATA SEQUENCE LASWEGYFYW GQGTQVTVSS 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 0.000 175.925 176.000 -0.124 0.000 1.003 1 Q CA 0.000 55.758 55.803 -0.076 0.000 1.022 1 Q CB 0.000 28.710 28.738 -0.047 0.000 1.108 2 V N 4.156 123.933 119.914 -0.228 0.000 2.852 2 V HA 0.736 4.854 4.120 -0.003 0.000 0.300 2 V C -1.886 173.933 176.094 -0.459 0.000 1.205 2 V CA 0.031 62.135 62.300 -0.327 0.000 0.940 2 V CB 2.047 33.640 31.823 -0.384 0.000 1.047 2 V HN 0.757 nan 8.190 nan 0.000 0.429 3 Q N 6.281 125.947 119.800 -0.224 0.000 2.394 3 Q HA 0.847 5.185 4.340 -0.003 0.000 0.273 3 Q C -1.938 174.064 176.000 0.004 0.000 1.089 3 Q CA -0.998 54.762 55.803 -0.073 0.000 0.812 3 Q CB 3.057 31.793 28.738 -0.003 0.000 1.353 3 Q HN 0.675 nan 8.270 nan 0.000 0.438 4 L N 1.735 123.038 121.223 0.133 0.000 2.386 4 L HA 0.683 5.021 4.340 -0.003 0.000 0.271 4 L C -1.058 175.864 176.870 0.086 0.000 0.993 4 L CA -1.305 53.593 54.840 0.097 0.000 0.819 4 L CB 2.463 44.605 42.059 0.138 0.000 1.294 4 L HN 0.510 nan 8.230 nan 0.000 0.414 5 V N 2.076 122.022 119.914 0.053 0.000 2.407 5 V HA 0.315 4.433 4.120 -0.003 0.000 0.291 5 V C -0.461 175.678 176.094 0.076 0.000 1.018 5 V CA -0.628 61.710 62.300 0.064 0.000 0.842 5 V CB 1.799 33.655 31.823 0.055 0.000 0.996 5 V HN 0.704 nan 8.190 nan 0.000 0.426 6 E N 2.510 122.771 120.200 0.102 0.000 2.197 6 E HA 0.695 5.043 4.350 -0.003 0.000 0.281 6 E C -0.592 176.092 176.600 0.140 0.000 0.995 6 E CA -0.157 56.344 56.400 0.168 0.000 0.808 6 E CB 1.693 31.515 29.700 0.205 0.000 1.093 6 E HN 0.703 nan 8.360 nan 0.000 0.394 7 S N 1.081 116.871 115.700 0.151 0.000 2.632 7 S HA 0.902 5.370 4.470 -0.003 0.000 0.289 7 S C -0.051 174.577 174.600 0.047 0.000 1.115 7 S CA -0.323 57.928 58.200 0.086 0.000 0.889 7 S CB 1.895 65.144 63.200 0.080 0.000 1.116 7 S HN 0.871 nan 8.310 nan 0.000 0.486 8 G N -0.094 108.705 108.800 -0.001 0.000 2.660 8 G HA2 0.429 4.387 3.960 -0.003 0.000 0.247 8 G HA3 0.429 4.387 3.960 -0.003 0.000 0.247 8 G C 0.191 175.034 174.900 -0.095 0.000 1.328 8 G CA -0.238 44.824 45.100 -0.062 0.000 0.884 8 G HN 2.205 nan 8.290 nan 0.000 0.531 9 G N -2.100 106.602 108.800 -0.163 0.000 2.795 9 G HA2 0.497 4.455 3.960 -0.003 0.000 0.664 9 G HA3 0.497 4.455 3.960 -0.003 0.000 0.664 9 G C 1.053 175.887 174.900 -0.111 0.000 1.381 9 G CA 0.796 45.790 45.100 -0.177 0.000 0.853 9 G HN 3.256 nan 8.290 nan 0.000 0.545 10 G N -1.655 107.087 108.800 -0.097 0.000 2.270 10 G HA2 0.512 4.470 3.960 -0.003 0.000 0.268 10 G HA3 0.512 4.470 3.960 -0.003 0.000 0.268 10 G C -0.154 174.710 174.900 -0.061 0.000 1.312 10 G CA 0.485 45.548 45.100 -0.062 0.000 1.050 10 G HN 2.084 nan 8.290 nan 0.000 0.474 11 S N -0.996 114.676 115.700 -0.046 0.000 2.554 11 S HA 0.770 5.238 4.470 -0.003 0.000 0.278 11 S C -0.329 174.244 174.600 -0.045 0.000 1.242 11 S CA 0.022 58.199 58.200 -0.038 0.000 1.051 11 S CB 1.604 64.789 63.200 -0.025 0.000 0.986 11 S HN 1.702 nan 8.310 nan 0.000 0.502 12 V N 2.693 122.582 119.914 -0.042 0.000 3.120 12 V HA 0.413 4.531 4.120 -0.003 0.000 0.303 12 V C -1.093 174.984 176.094 -0.028 0.000 1.238 12 V CA -0.781 61.493 62.300 -0.043 0.000 1.008 12 V CB 2.236 34.021 31.823 -0.063 0.000 1.064 12 V HN 0.938 nan 8.190 nan 0.000 0.434 13 Q N 3.079 122.864 119.800 -0.024 0.000 2.340 13 Q HA 0.671 5.009 4.340 -0.003 0.000 0.249 13 Q C 0.241 176.234 176.000 -0.012 0.000 0.957 13 Q CA 0.174 55.968 55.803 -0.016 0.000 0.882 13 Q CB 1.494 30.223 28.738 -0.015 0.000 1.235 13 Q HN 1.254 nan 8.270 nan 0.000 0.439 14 A N 2.052 124.869 122.820 -0.005 0.000 2.565 14 A HA 0.351 4.669 4.320 -0.003 0.000 0.237 14 A C 1.137 178.721 177.584 -0.000 0.000 1.053 14 A CA 0.828 52.866 52.037 0.002 0.000 0.755 14 A CB -0.737 18.265 19.000 0.004 0.000 0.980 14 A HN 1.315 nan 8.150 nan 0.000 0.506 15 G N 1.361 110.165 108.800 0.005 0.000 2.225 15 G HA2 -0.027 3.931 3.960 -0.003 0.000 0.254 15 G HA3 -0.027 3.931 3.960 -0.003 0.000 0.254 15 G C 1.032 175.929 174.900 -0.004 0.000 0.988 15 G CA 0.633 45.735 45.100 0.004 0.000 0.625 15 G HN 1.975 nan 8.290 nan 0.000 0.527 16 G N -0.445 108.347 108.800 -0.013 0.000 2.588 16 G HA2 0.605 4.563 3.960 -0.003 0.000 0.278 16 G HA3 0.605 4.563 3.960 -0.003 0.000 0.278 16 G C 0.029 174.903 174.900 -0.043 0.000 1.307 16 G CA 0.782 45.865 45.100 -0.029 0.000 1.016 16 G HN 0.983 nan 8.290 nan 0.000 0.503 17 S N -1.594 114.066 115.700 -0.067 0.000 2.632 17 S HA 0.761 5.229 4.470 -0.003 0.000 0.289 17 S C -0.806 173.709 174.600 -0.142 0.000 1.115 17 S CA -0.449 57.689 58.200 -0.104 0.000 0.889 17 S CB 1.709 64.856 63.200 -0.088 0.000 1.116 17 S HN 0.472 nan 8.310 nan 0.000 0.486 18 L N 1.475 122.572 121.223 -0.211 0.000 2.465 18 L HA 0.637 4.975 4.340 -0.003 0.000 0.257 18 L C -0.955 175.746 176.870 -0.282 0.000 0.988 18 L CA -0.679 54.018 54.840 -0.238 0.000 0.827 18 L CB 2.532 44.414 42.059 -0.295 0.000 1.397 18 L HN 0.795 nan 8.230 nan 0.000 0.410 19 S N 1.926 117.485 115.700 -0.234 0.000 2.707 19 S HA 0.664 5.132 4.470 -0.003 0.000 0.312 19 S C -0.881 173.595 174.600 -0.206 0.000 1.116 19 S CA -0.778 57.292 58.200 -0.216 0.000 1.078 19 S CB 0.810 63.932 63.200 -0.129 0.000 0.997 19 S HN 0.456 nan 8.310 nan 0.000 0.477 20 L N 2.576 123.600 121.223 -0.331 0.000 2.399 20 L HA 0.710 5.048 4.340 -0.003 0.000 0.266 20 L C 0.517 177.355 176.870 -0.053 0.000 1.114 20 L CA -0.556 54.087 54.840 -0.329 0.000 0.804 20 L CB 1.654 43.204 42.059 -0.848 0.000 1.146 20 L HN 0.774 nan 8.230 nan 0.000 0.451 21 S N 0.789 116.579 115.700 0.150 0.000 2.536 21 S HA 0.474 4.942 4.470 -0.003 0.000 0.287 21 S C -1.291 173.524 174.600 0.358 0.000 1.101 21 S CA -0.558 57.797 58.200 0.258 0.000 0.950 21 S CB 1.612 64.942 63.200 0.217 0.000 1.056 21 S HN 0.706 nan 8.310 nan 0.000 0.481 22 c N 4.956 123.694 118.600 0.229 0.000 2.407 22 c HA 0.842 5.410 4.570 -0.003 0.000 0.328 22 c C 0.045 174.098 174.090 -0.062 0.000 1.137 22 c CA -0.265 56.095 56.329 0.051 0.000 1.390 22 c CB -0.672 41.716 42.510 -0.203 0.000 1.989 22 c HN 0.996 nan 8.230 nan 0.000 0.432 23 A N 4.924 127.727 122.820 -0.027 0.000 2.258 23 A HA 0.810 5.128 4.320 -0.003 0.000 0.316 23 A C 0.194 177.758 177.584 -0.033 0.000 1.279 23 A CA 0.013 52.027 52.037 -0.037 0.000 0.876 23 A CB 0.601 19.603 19.000 0.004 0.000 1.170 23 A HN 1.569 nan 8.150 nan 0.000 0.520 24 A N 1.770 124.558 122.820 -0.054 0.000 2.295 24 A HA 0.603 4.921 4.320 -0.003 0.000 0.318 24 A C 1.222 178.787 177.584 -0.032 0.000 1.134 24 A CA 0.130 52.136 52.037 -0.052 0.000 0.827 24 A CB 0.523 19.471 19.000 -0.086 0.000 1.136 24 A HN 1.687 nan 8.150 nan 0.000 0.493 25 S N -0.062 115.617 115.700 -0.036 0.000 2.562 25 S HA 0.236 4.704 4.470 -0.003 0.000 0.221 25 S C 0.613 175.206 174.600 -0.013 0.000 0.975 25 S CA 0.859 59.045 58.200 -0.023 0.000 0.918 25 S CB -0.245 62.935 63.200 -0.034 0.000 0.772 25 S HN 1.042 nan 8.310 nan 0.000 0.531 26 T N -0.312 114.233 114.554 -0.014 0.000 2.786 26 T HA 0.390 4.738 4.350 -0.003 0.000 0.316 26 T C -2.088 172.631 174.700 0.032 0.000 1.503 26 T CA -0.820 61.293 62.100 0.021 0.000 1.019 26 T CB 0.912 69.787 68.868 0.011 0.000 1.415 26 T HN 0.259 nan 8.240 nan 0.000 0.496 27 Y N 2.489 122.777 120.300 -0.018 0.000 2.346 27 Y HA 0.527 5.074 4.550 -0.004 0.000 0.330 27 Y C 0.463 176.362 175.900 -0.001 0.000 1.178 27 Y CA 0.397 58.485 58.100 -0.020 0.000 1.331 27 Y CB 0.669 39.114 38.460 -0.026 0.000 1.253 27 Y HN 0.709 nan 8.280 nan 0.000 0.529 28 T N 1.695 115.665 114.554 -0.973 0.000 2.916 28 T HA 0.244 4.592 4.350 -0.003 0.000 0.305 28 T C 0.016 174.144 174.700 -0.955 0.000 1.119 28 T CA -0.909 60.837 62.100 -0.589 0.000 1.008 28 T CB 1.592 70.350 68.868 -0.184 0.000 1.129 28 T HN 0.603 nan 8.240 nan 0.000 0.480 29 D N 1.415 121.555 120.400 -0.434 0.000 2.144 29 D HA 0.060 4.698 4.640 -0.003 0.000 0.200 29 D C 0.468 176.545 176.300 -0.371 0.000 0.978 29 D CA 1.323 55.089 54.000 -0.391 0.000 0.833 29 D CB 0.158 40.856 40.800 -0.171 0.000 0.961 29 D HN 0.673 nan 8.370 nan 0.000 0.470 30 T N 0.247 114.683 114.554 -0.197 0.000 2.861 30 T HA 0.533 4.881 4.350 -0.003 0.000 0.287 30 T C -0.399 174.257 174.700 -0.072 0.000 1.003 30 T CA -0.644 61.414 62.100 -0.071 0.000 0.977 30 T CB 2.953 71.801 68.868 -0.033 0.000 0.996 30 T HN -0.344 nan 8.240 nan 0.000 0.448 31 V N 1.991 121.917 119.914 0.020 0.000 2.577 31 V HA 0.864 4.981 4.120 -0.003 0.000 0.303 31 V C 0.321 176.466 176.094 0.085 0.000 1.042 31 V CA -0.620 61.676 62.300 -0.008 0.000 0.872 31 V CB 1.964 33.706 31.823 -0.135 0.000 0.998 31 V HN 1.090 nan 8.190 nan 0.000 0.423 32 G N 2.382 111.199 108.800 0.028 0.000 2.533 32 G HA2 0.674 4.632 3.960 -0.003 0.000 0.304 32 G HA3 0.674 4.632 3.960 -0.003 0.000 0.304 32 G C -2.153 172.595 174.900 -0.254 0.000 1.263 32 G CA -0.646 44.439 45.100 -0.024 0.000 0.964 32 G HN 0.548 nan 8.290 nan 0.000 0.479 33 W N 0.081 121.344 121.300 -0.062 0.000 2.529 33 W HA 0.713 5.372 4.660 -0.003 0.000 0.321 33 W C -0.948 175.454 176.519 -0.196 0.000 1.047 33 W CA -0.488 56.870 57.345 0.022 0.000 1.216 33 W CB 2.007 31.531 29.460 0.106 0.000 1.357 33 W HN 0.280 nan 8.180 nan 0.000 0.489 34 F N 2.040 122.148 119.950 0.263 0.000 2.611 34 F HA 0.673 5.197 4.527 -0.004 0.000 0.324 34 F C 0.128 175.981 175.800 0.090 0.000 1.061 34 F CA -1.440 56.623 58.000 0.105 0.000 0.954 34 F CB 1.947 41.057 39.000 0.183 0.000 1.301 34 F HN 0.230 nan 8.300 nan 0.000 0.482 35 R N 1.166 121.713 120.500 0.078 0.000 2.740 35 R HA 0.564 4.902 4.340 -0.003 0.000 0.273 35 R C -1.838 174.430 176.300 -0.053 0.000 0.998 35 R CA -1.028 54.935 56.100 -0.228 0.000 0.900 35 R CB 2.295 32.027 30.300 -0.946 0.000 1.223 35 R HN 0.548 nan 8.270 nan 0.000 0.466 36 Q N 2.362 122.154 119.800 -0.014 0.000 2.347 36 Q HA 0.418 4.756 4.340 -0.003 0.000 0.265 36 Q C -1.375 174.617 176.000 -0.013 0.000 1.024 36 Q CA -0.318 55.499 55.803 0.023 0.000 0.731 36 Q CB 1.977 30.787 28.738 0.120 0.000 1.245 36 Q HN 0.814 nan 8.270 nan 0.000 0.472 37 A N 5.168 127.969 122.820 -0.031 0.000 2.304 37 A HA 0.620 4.938 4.320 -0.003 0.000 0.271 37 A C -2.262 175.322 177.584 0.000 0.000 1.091 37 A CA -1.354 50.675 52.037 -0.012 0.000 0.812 37 A CB -0.055 18.938 19.000 -0.012 0.000 1.056 37 A HN 0.572 nan 8.150 nan 0.000 0.489 38 P HA 0.111 nan 4.420 nan 0.000 0.255 38 P C 0.660 177.961 177.300 0.001 0.000 1.161 38 P CA 2.339 65.444 63.100 0.008 0.000 0.768 38 P CB 0.005 31.712 31.700 0.011 0.000 0.746 39 G N 2.403 111.201 108.800 -0.002 0.000 2.354 39 G HA2 -0.245 3.713 3.960 -0.003 0.000 0.278 39 G HA3 -0.245 3.713 3.960 -0.003 0.000 0.278 39 G C -0.247 174.647 174.900 -0.011 0.000 0.953 39 G CA 0.458 45.554 45.100 -0.007 0.000 1.346 39 G HN 0.750 nan 8.290 nan 0.000 0.467 40 K N -0.192 120.198 120.400 -0.016 0.000 2.703 40 K HA 0.302 4.620 4.320 -0.003 0.000 0.285 40 K C -0.116 176.465 176.600 -0.031 0.000 1.014 40 K CA -0.867 55.408 56.287 -0.021 0.000 0.858 40 K CB 0.864 33.353 32.500 -0.018 0.000 1.467 40 K HN 0.277 nan 8.250 nan 0.000 0.383 41 E N 2.556 122.734 120.200 -0.036 0.000 2.374 41 E HA 0.112 4.460 4.350 -0.003 0.000 0.260 41 E C -0.383 176.185 176.600 -0.053 0.000 1.101 41 E CA -0.543 55.826 56.400 -0.052 0.000 0.907 41 E CB 0.795 30.466 29.700 -0.048 0.000 1.014 41 E HN 0.492 nan 8.360 nan 0.000 0.427 42 R N 0.748 121.201 120.500 -0.078 0.000 2.640 42 R HA -0.038 4.300 4.340 -0.003 0.000 0.270 42 R C -0.085 176.206 176.300 -0.015 0.000 1.024 42 R CA 0.367 56.433 56.100 -0.056 0.000 1.085 42 R CB 0.414 30.615 30.300 -0.165 0.000 0.963 42 R HN 0.736 nan 8.270 nan 0.000 0.426 43 E N 2.419 122.623 120.200 0.007 0.000 2.292 43 E HA 0.355 4.703 4.350 -0.003 0.000 0.272 43 E C -0.775 175.662 176.600 -0.271 0.000 0.881 43 E CA -1.236 55.101 56.400 -0.104 0.000 0.754 43 E CB 1.611 31.233 29.700 -0.129 0.000 1.201 43 E HN 0.675 nan 8.360 nan 0.000 0.425 44 G N 1.232 109.527 108.800 -0.842 0.000 2.398 44 G HA2 0.301 4.259 3.960 -0.003 0.000 0.246 44 G HA3 0.301 4.259 3.960 -0.003 0.000 0.246 44 G C 0.332 174.542 174.900 -1.150 0.000 1.289 44 G CA -0.388 43.519 45.100 -1.989 0.000 0.869 44 G HN 0.362 nan 8.290 nan 0.000 0.543 45 V N 2.122 121.626 119.914 -0.683 0.000 2.721 45 V HA 0.591 4.709 4.120 -0.003 0.000 0.236 45 V C 1.265 177.491 176.094 0.221 0.000 1.116 45 V CA 1.551 63.806 62.300 -0.075 0.000 1.148 45 V CB -0.319 31.601 31.823 0.162 0.000 0.886 45 V HN 1.073 nan 8.190 nan 0.000 0.490 46 A N -0.869 122.153 122.820 0.337 0.000 2.604 46 A HA 0.914 5.231 4.320 -0.003 0.000 0.295 46 A C -1.173 176.662 177.584 0.418 0.000 1.067 46 A CA 0.123 52.400 52.037 0.400 0.000 0.683 46 A CB 1.603 20.771 19.000 0.281 0.000 1.281 46 A HN 0.889 nan 8.150 nan 0.000 0.407 47 A N 0.978 123.981 122.820 0.305 0.000 2.572 47 A HA 0.821 5.139 4.320 -0.003 0.000 0.295 47 A C -1.336 176.340 177.584 0.153 0.000 1.072 47 A CA -0.385 51.805 52.037 0.255 0.000 0.691 47 A CB 1.350 20.512 19.000 0.270 0.000 1.291 47 A HN 1.689 nan 8.150 nan 0.000 0.404 48 I N 0.856 121.520 120.570 0.158 0.000 2.582 48 I HA 0.443 4.610 4.170 -0.003 0.000 0.292 48 I C -1.912 174.325 176.117 0.200 0.000 1.066 48 I CA -0.689 60.692 61.300 0.135 0.000 1.053 48 I CB 1.909 39.976 38.000 0.111 0.000 1.241 48 I HN 0.836 nan 8.210 nan 0.000 0.421 49 Y N 7.287 127.667 120.300 0.133 0.000 2.404 49 Y HA 0.380 4.926 4.550 -0.006 0.000 0.344 49 Y C 1.235 177.218 175.900 0.139 0.000 0.970 49 Y CA -0.312 57.875 58.100 0.145 0.000 1.180 49 Y CB 0.772 39.367 38.460 0.225 0.000 1.138 49 Y HN 0.562 nan 8.280 nan 0.000 0.510 50 R N 3.553 123.923 120.500 -0.217 0.000 2.285 50 R HA -0.068 4.270 4.340 -0.003 0.000 0.213 50 R C 1.503 177.815 176.300 0.020 0.000 1.068 50 R CA 0.734 56.798 56.100 -0.060 0.000 1.004 50 R CB 0.083 30.331 30.300 -0.087 0.000 0.873 50 R HN 0.726 nan 8.270 nan 0.000 0.467 51 R N -0.257 120.147 120.500 -0.161 0.000 2.193 51 R HA -0.033 4.305 4.340 -0.003 0.000 0.213 51 R C 1.649 178.014 176.300 0.109 0.000 1.055 51 R CA 1.661 57.761 56.100 -0.001 0.000 0.995 51 R CB 0.209 30.520 30.300 0.018 0.000 0.893 51 R HN 0.295 nan 8.270 nan 0.000 0.459 52 T N -6.289 108.375 114.554 0.184 0.000 3.010 52 T HA 0.245 4.593 4.350 -0.003 0.000 0.253 52 T C 1.274 176.088 174.700 0.190 0.000 0.939 52 T CA 0.456 62.674 62.100 0.197 0.000 0.910 52 T CB 1.269 70.288 68.868 0.252 0.000 1.226 52 T HN 0.246 nan 8.240 nan 0.000 0.508 53 G N 1.026 109.951 108.800 0.210 0.000 2.179 53 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.220 53 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.220 53 G C -0.092 174.931 174.900 0.205 0.000 0.990 53 G CA -0.075 45.130 45.100 0.175 0.000 0.646 53 G HN 0.909 nan 8.290 nan 0.000 0.517 54 Y N 2.892 123.287 120.300 0.158 0.000 2.620 54 Y HA 0.415 4.964 4.550 -0.002 0.000 0.330 54 Y C 0.904 176.895 175.900 0.152 0.000 1.186 54 Y CA 0.955 59.140 58.100 0.141 0.000 1.467 54 Y CB 0.683 39.221 38.460 0.131 0.000 1.262 54 Y HN 0.453 nan 8.280 nan 0.000 0.550 55 T N 4.009 118.163 114.554 -0.667 0.000 2.907 55 T HA 0.432 4.780 4.350 -0.003 0.000 0.292 55 T C -1.650 172.629 174.700 -0.702 0.000 1.043 55 T CA -0.785 60.998 62.100 -0.527 0.000 1.003 55 T CB 1.669 70.435 68.868 -0.170 0.000 1.084 55 T HN 0.657 nan 8.240 nan 0.000 0.483 56 Y N 0.745 120.770 120.300 -0.459 0.000 2.406 56 Y HA 0.647 5.196 4.550 -0.002 0.000 0.340 56 Y C -1.022 174.826 175.900 -0.088 0.000 0.975 56 Y CA -0.563 57.359 58.100 -0.296 0.000 1.056 56 Y CB 2.215 40.504 38.460 -0.284 0.000 1.210 56 Y HN 0.917 nan 8.280 nan 0.000 0.448 57 S N 3.844 119.063 115.700 -0.802 0.000 2.526 57 S HA 0.817 5.285 4.470 -0.003 0.000 0.293 57 S C -0.758 173.535 174.600 -0.512 0.000 1.092 57 S CA -0.649 57.307 58.200 -0.405 0.000 0.980 57 S CB 1.544 64.622 63.200 -0.203 0.000 1.048 57 S HN 0.941 nan 8.310 nan 0.000 0.483 58 A N 1.608 124.398 122.820 -0.050 0.000 2.498 58 A HA 0.218 4.536 4.320 -0.003 0.000 0.239 58 A C 0.693 178.236 177.584 -0.069 0.000 1.068 58 A CA -0.155 51.922 52.037 0.067 0.000 0.766 58 A CB -0.193 18.880 19.000 0.120 0.000 1.003 58 A HN 0.853 nan 8.150 nan 0.000 0.497 59 D N 1.094 121.480 120.400 -0.024 0.000 2.158 59 D HA -0.183 4.455 4.640 -0.003 0.000 0.197 59 D C 2.279 178.530 176.300 -0.082 0.000 0.995 59 D CA 2.279 56.250 54.000 -0.048 0.000 0.846 59 D CB -0.136 40.664 40.800 0.001 0.000 0.941 59 D HN 0.696 nan 8.370 nan 0.000 0.456 60 S N -0.461 115.192 115.700 -0.080 0.000 2.440 60 S HA -0.153 4.315 4.470 -0.003 0.000 0.238 60 S C 1.714 176.171 174.600 -0.239 0.000 1.010 60 S CA 1.286 59.412 58.200 -0.124 0.000 0.972 60 S CB -0.291 62.848 63.200 -0.101 0.000 0.774 60 S HN 0.299 nan 8.310 nan 0.000 0.501 61 V N -2.187 117.545 119.914 -0.304 0.000 3.392 61 V HA 0.369 4.487 4.120 -0.003 0.000 0.294 61 V C 0.125 176.003 176.094 -0.361 0.000 1.561 61 V CA -0.696 61.268 62.300 -0.561 0.000 1.056 61 V CB -0.747 30.420 31.823 -1.094 0.000 0.882 61 V HN 0.483 nan 8.190 nan 0.000 0.440 62 K N 1.323 121.600 120.400 -0.206 0.000 2.448 62 K HA 0.571 4.889 4.320 -0.003 0.000 0.278 62 K C 1.147 177.690 176.600 -0.095 0.000 1.009 62 K CA 0.665 56.872 56.287 -0.132 0.000 0.995 62 K CB 0.714 33.138 32.500 -0.127 0.000 0.917 62 K HN 0.864 nan 8.250 nan 0.000 0.481 63 G N 2.886 111.657 108.800 -0.049 0.000 2.284 63 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.230 63 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.230 63 G C 1.093 175.997 174.900 0.006 0.000 1.021 63 G CA 0.306 45.393 45.100 -0.022 0.000 0.619 63 G HN 0.676 nan 8.290 nan 0.000 0.510 64 R N -1.024 119.477 120.500 0.003 0.000 2.167 64 R HA 0.391 4.729 4.340 -0.003 0.000 0.201 64 R C 0.194 176.722 176.300 0.379 0.000 1.024 64 R CA 0.449 56.614 56.100 0.109 0.000 1.053 64 R CB 0.236 30.538 30.300 0.003 0.000 0.987 64 R HN 0.260 nan 8.270 nan 0.000 0.493 65 F N 0.796 120.717 119.950 -0.048 0.000 2.443 65 F HA 0.414 4.939 4.527 -0.004 0.000 0.335 65 F C 0.041 175.811 175.800 -0.049 0.000 1.104 65 F CA -1.236 56.728 58.000 -0.061 0.000 1.013 65 F CB 1.982 40.948 39.000 -0.057 0.000 1.136 65 F HN -0.288 nan 8.300 nan 0.000 0.470 66 T N 4.595 119.218 114.554 0.115 0.000 2.881 66 T HA 0.463 4.811 4.350 -0.003 0.000 0.291 66 T C -1.172 173.561 174.700 0.055 0.000 0.990 66 T CA -0.437 61.703 62.100 0.067 0.000 0.976 66 T CB 1.557 70.449 68.868 0.040 0.000 0.970 66 T HN 0.350 nan 8.240 nan 0.000 0.438 67 L N 4.237 125.510 121.223 0.084 0.000 2.295 67 L HA 0.825 5.163 4.340 -0.003 0.000 0.285 67 L C -0.040 176.907 176.870 0.128 0.000 1.035 67 L CA 0.132 55.048 54.840 0.126 0.000 0.806 67 L CB 1.108 43.276 42.059 0.181 0.000 1.214 67 L HN 0.776 nan 8.230 nan 0.000 0.426 68 S N 3.530 119.334 115.700 0.173 0.000 2.618 68 S HA 0.786 5.254 4.470 -0.003 0.000 0.277 68 S C -1.184 173.538 174.600 0.203 0.000 1.138 68 S CA -0.890 57.417 58.200 0.179 0.000 0.844 68 S CB 1.741 65.051 63.200 0.184 0.000 1.127 68 S HN 0.752 nan 8.310 nan 0.000 0.474 69 Q N 0.314 120.218 119.800 0.174 0.000 2.345 69 Q HA 0.595 4.933 4.340 -0.003 0.000 0.268 69 Q C -1.373 174.749 176.000 0.203 0.000 1.054 69 Q CA -0.719 55.160 55.803 0.127 0.000 0.835 69 Q CB 1.397 30.184 28.738 0.081 0.000 1.339 69 Q HN 0.664 nan 8.270 nan 0.000 0.447 70 D N 0.599 121.118 120.400 0.198 0.000 2.399 70 D HA 0.016 4.654 4.640 -0.003 0.000 0.241 70 D C 0.513 176.904 176.300 0.152 0.000 1.133 70 D CA -0.046 54.115 54.000 0.269 0.000 0.890 70 D CB 0.759 41.706 40.800 0.245 0.000 1.201 70 D HN 0.511 nan 8.370 nan 0.000 0.432 71 N N 1.858 120.635 118.700 0.128 0.000 2.457 71 N HA -0.054 4.684 4.740 -0.003 0.000 0.180 71 N C 0.239 175.793 175.510 0.073 0.000 1.050 71 N CA 0.718 53.821 53.050 0.088 0.000 0.906 71 N CB -0.009 38.519 38.487 0.069 0.000 0.968 71 N HN 0.474 nan 8.380 nan 0.000 0.445 72 N N -0.687 118.060 118.700 0.079 0.000 2.419 72 N HA 0.107 4.845 4.740 -0.003 0.000 0.216 72 N C -0.210 175.339 175.510 0.065 0.000 1.118 72 N CA 0.068 53.155 53.050 0.062 0.000 0.850 72 N CB 0.896 39.415 38.487 0.053 0.000 1.292 72 N HN -0.025 nan 8.380 nan 0.000 0.467 73 K N 0.720 121.167 120.400 0.078 0.000 2.139 73 K HA 0.344 4.662 4.320 -0.003 0.000 0.243 73 K C -0.630 176.001 176.600 0.052 0.000 0.983 73 K CA -0.710 55.616 56.287 0.064 0.000 0.890 73 K CB 0.943 33.484 32.500 0.069 0.000 1.090 73 K HN -0.050 nan 8.250 nan 0.000 0.445 74 N N 1.808 120.530 118.700 0.036 0.000 3.259 74 N HA 0.062 4.800 4.740 -0.003 0.000 0.308 74 N C -1.102 174.375 175.510 -0.055 0.000 1.334 74 N CA 0.314 53.370 53.050 0.010 0.000 1.202 74 N CB 0.266 38.763 38.487 0.017 0.000 1.485 74 N HN 0.399 nan 8.380 nan 0.000 0.549 75 T N -0.355 114.145 114.554 -0.090 0.000 2.893 75 T HA 0.465 4.813 4.350 -0.003 0.000 0.293 75 T C 0.112 174.573 174.700 -0.398 0.000 1.027 75 T CA -0.676 61.289 62.100 -0.225 0.000 0.988 75 T CB 2.306 71.041 68.868 -0.222 0.000 1.043 75 T HN 0.052 nan 8.240 nan 0.000 0.461 76 V N 0.508 120.166 119.914 -0.426 0.000 2.960 76 V HA 0.848 4.966 4.120 -0.003 0.000 0.315 76 V C -1.886 173.940 176.094 -0.446 0.000 1.087 76 V CA -1.072 61.024 62.300 -0.340 0.000 0.982 76 V CB 1.455 33.263 31.823 -0.025 0.000 1.039 76 V HN 0.818 nan 8.190 nan 0.000 0.437 77 Y N 2.748 123.159 120.300 0.184 0.000 2.391 77 Y HA 0.763 5.312 4.550 -0.003 0.000 0.341 77 Y C -0.502 175.416 175.900 0.030 0.000 0.965 77 Y CA -0.968 57.194 58.100 0.104 0.000 1.067 77 Y CB 2.074 40.556 38.460 0.036 0.000 1.199 77 Y HN 0.719 nan 8.280 nan 0.000 0.450 78 L N 3.827 125.034 121.223 -0.028 0.000 2.318 78 L HA 0.506 4.844 4.340 -0.003 0.000 0.277 78 L C -0.719 175.963 176.870 -0.314 0.000 1.008 78 L CA -0.702 53.968 54.840 -0.283 0.000 0.846 78 L CB 1.077 42.621 42.059 -0.858 0.000 1.220 78 L HN 0.636 nan 8.230 nan 0.000 0.423 79 Q N 5.043 124.727 119.800 -0.193 0.000 2.314 79 Q HA 0.463 4.801 4.340 -0.003 0.000 0.257 79 Q C -1.245 174.568 176.000 -0.311 0.000 0.975 79 Q CA 0.481 56.162 55.803 -0.204 0.000 0.933 79 Q CB 0.933 29.613 28.738 -0.097 0.000 1.195 79 Q HN 0.667 nan 8.270 nan 0.000 0.426 80 M N 4.386 123.710 119.600 -0.460 0.000 2.044 80 M HA 0.432 4.910 4.480 -0.003 0.000 0.333 80 M C -0.739 175.405 176.300 -0.260 0.000 1.004 80 M CA -0.549 54.340 55.300 -0.684 0.000 0.954 80 M CB 1.064 32.984 32.600 -1.135 0.000 1.468 80 M HN 0.475 nan 8.290 nan 0.000 0.414 81 N N 0.485 119.181 118.700 -0.007 0.000 2.483 81 N HA 0.419 5.157 4.740 -0.003 0.000 0.285 81 N C -0.099 175.481 175.510 0.117 0.000 1.210 81 N CA -0.353 52.718 53.050 0.035 0.000 0.931 81 N CB 1.675 40.181 38.487 0.032 0.000 1.220 81 N HN 0.622 nan 8.380 nan 0.000 0.542 82 S N -0.466 115.269 115.700 0.058 0.000 3.614 82 S HA -0.178 4.290 4.470 -0.003 0.000 0.360 82 S C 0.342 174.995 174.600 0.088 0.000 1.023 82 S CA 0.190 58.424 58.200 0.057 0.000 1.114 82 S CB -1.716 61.513 63.200 0.048 0.000 0.907 82 S HN 0.390 nan 8.310 nan 0.000 0.470 83 L N 0.974 122.247 121.223 0.083 0.000 2.483 83 L HA 0.240 4.578 4.340 -0.003 0.000 0.275 83 L C 0.834 177.743 176.870 0.064 0.000 1.220 83 L CA 0.600 55.501 54.840 0.101 0.000 0.833 83 L CB 0.304 42.384 42.059 0.034 0.000 1.102 83 L HN 0.444 nan 8.230 nan 0.000 0.490 84 K N 1.268 121.713 120.400 0.074 0.000 2.533 84 K HA 0.426 4.744 4.320 -0.003 0.000 0.272 84 K C -2.531 174.100 176.600 0.051 0.000 0.985 84 K CA -1.707 54.608 56.287 0.046 0.000 0.876 84 K CB 1.756 34.274 32.500 0.031 0.000 1.452 84 K HN 0.055 nan 8.250 nan 0.000 0.439 85 P HA -0.240 nan 4.420 nan 0.000 0.217 85 P C 0.301 177.628 177.300 0.045 0.000 1.151 85 P CA 1.634 64.755 63.100 0.035 0.000 0.849 85 P CB 0.123 31.836 31.700 0.021 0.000 0.787 86 E N -0.412 119.812 120.200 0.040 0.000 2.472 86 E HA -0.109 4.239 4.350 -0.003 0.000 0.200 86 E C 1.324 177.967 176.600 0.072 0.000 1.046 86 E CA 0.740 57.163 56.400 0.039 0.000 0.871 86 E CB -0.623 29.088 29.700 0.017 0.000 0.806 86 E HN 0.366 nan 8.360 nan 0.000 0.533 87 D N 0.004 120.475 120.400 0.118 0.000 2.350 87 D HA 0.005 4.643 4.640 -0.003 0.000 0.213 87 D C 0.032 176.494 176.300 0.269 0.000 1.031 87 D CA 0.325 54.463 54.000 0.230 0.000 0.861 87 D CB 0.179 41.162 40.800 0.305 0.000 0.926 87 D HN 0.025 nan 8.370 nan 0.000 0.520 88 T N 0.808 115.457 114.554 0.159 0.000 2.928 88 T HA 0.451 4.799 4.350 -0.003 0.000 0.305 88 T C 0.646 175.438 174.700 0.153 0.000 1.035 88 T CA 0.330 62.517 62.100 0.145 0.000 1.145 88 T CB 1.255 70.169 68.868 0.076 0.000 0.963 88 T HN 0.270 nan 8.240 nan 0.000 0.545 89 G N 1.769 110.682 108.800 0.187 0.000 2.341 89 G HA2 0.339 4.297 3.960 -0.003 0.000 0.293 89 G HA3 0.339 4.297 3.960 -0.003 0.000 0.293 89 G C -1.649 173.331 174.900 0.133 0.000 1.298 89 G CA -1.102 44.056 45.100 0.097 0.000 0.868 89 G HN 0.705 nan 8.290 nan 0.000 0.540 90 I N 0.845 121.417 120.570 0.003 0.000 2.315 90 I HA 0.363 4.531 4.170 -0.003 0.000 0.291 90 I C -0.789 175.209 176.117 -0.199 0.000 1.006 90 I CA -0.597 60.649 61.300 -0.090 0.000 1.265 90 I CB 1.028 38.898 38.000 -0.218 0.000 1.387 90 I HN 0.341 nan 8.210 nan 0.000 0.475 91 Y N 6.086 126.277 120.300 -0.183 0.000 2.326 91 Y HA 0.417 4.965 4.550 -0.004 0.000 0.337 91 Y C -0.564 175.363 175.900 0.044 0.000 1.023 91 Y CA -0.426 57.702 58.100 0.046 0.000 1.143 91 Y CB 0.780 39.291 38.460 0.086 0.000 1.183 91 Y HN 0.329 nan 8.280 nan 0.000 0.485 92 Y N 1.546 122.132 120.300 0.477 0.000 2.393 92 Y HA 0.457 5.005 4.550 -0.003 0.000 0.341 92 Y C 0.021 175.993 175.900 0.120 0.000 0.988 92 Y CA -1.006 57.291 58.100 0.329 0.000 1.078 92 Y CB 1.450 40.114 38.460 0.338 0.000 1.203 92 Y HN 0.625 nan 8.280 nan 0.000 0.453 93 c N 3.052 121.574 118.600 -0.131 0.000 2.401 93 c HA 0.938 5.506 4.570 -0.003 0.000 0.365 93 c C -0.083 173.735 174.090 -0.454 0.000 1.250 93 c CA -0.187 55.712 56.329 -0.716 0.000 2.131 93 c CB -0.904 41.056 42.510 -0.917 0.000 2.445 93 c HN 0.906 nan 8.230 nan 0.000 0.550 94 A N 3.578 126.028 122.820 -0.618 0.000 2.515 94 A HA 0.815 5.133 4.320 -0.003 0.000 0.298 94 A C -0.249 177.073 177.584 -0.436 0.000 1.059 94 A CA -0.244 51.311 52.037 -0.804 0.000 0.698 94 A CB 1.424 19.348 19.000 -1.793 0.000 1.289 94 A HN 1.124 nan 8.150 nan 0.000 0.404 95 T N -0.418 113.882 114.554 -0.423 0.000 2.824 95 T HA 0.829 5.177 4.350 -0.003 0.000 0.280 95 T C 0.246 174.392 174.700 -0.923 0.000 0.995 95 T CA 0.041 61.859 62.100 -0.470 0.000 1.009 95 T CB 1.682 70.288 68.868 -0.436 0.000 0.955 95 T HN 1.769 nan 8.240 nan 0.000 0.452 96 G N 0.685 109.044 108.800 -0.735 0.000 2.782 96 G HA2 0.582 4.540 3.960 -0.003 0.000 0.304 96 G HA3 0.582 4.540 3.960 -0.003 0.000 0.304 96 G C -0.588 174.216 174.900 -0.162 0.000 1.315 96 G CA -0.717 43.920 45.100 -0.771 0.000 0.791 96 G HN 0.946 nan 8.290 nan 0.000 0.519 97 N N -1.420 117.276 118.700 -0.007 0.000 2.193 97 N HA 0.143 4.881 4.740 -0.003 0.000 0.236 97 N C 0.045 175.606 175.510 0.086 0.000 1.347 97 N CA -0.243 52.873 53.050 0.110 0.000 0.812 97 N CB 1.178 39.790 38.487 0.209 0.000 1.297 97 N HN 0.441 nan 8.380 nan 0.000 0.499 98 S N 0.747 116.425 115.700 -0.037 0.000 2.576 98 S HA 0.175 4.643 4.470 -0.003 0.000 0.276 98 S C 1.218 175.811 174.600 -0.011 0.000 1.339 98 S CA -0.455 57.721 58.200 -0.039 0.000 1.039 98 S CB 1.194 64.324 63.200 -0.117 0.000 0.902 98 S HN 0.280 nan 8.310 nan 0.000 0.516 99 V N 2.718 122.574 119.914 -0.098 0.000 3.621 99 V HA 0.464 4.582 4.120 -0.003 0.000 0.285 99 V C 0.559 176.504 176.094 -0.248 0.000 1.346 99 V CA -0.043 62.085 62.300 -0.286 0.000 1.104 99 V CB -0.618 31.012 31.823 -0.321 0.000 0.913 99 V HN 0.729 nan 8.190 nan 0.000 0.432 100 R N 0.772 121.168 120.500 -0.174 0.000 3.050 100 R HA 0.502 4.840 4.340 -0.003 0.000 0.275 100 R C 0.724 176.878 176.300 -0.244 0.000 1.373 100 R CA -0.357 55.626 56.100 -0.195 0.000 1.612 100 R CB 0.903 31.115 30.300 -0.147 0.000 1.218 100 R HN 0.363 nan 8.270 nan 0.000 0.621 101 L N 0.643 121.714 121.223 -0.252 0.000 2.127 101 L HA -0.203 4.135 4.340 -0.003 0.000 0.211 101 L C 2.272 178.614 176.870 -0.880 0.000 1.089 101 L CA 1.600 56.228 54.840 -0.354 0.000 0.757 101 L CB -0.305 41.688 42.059 -0.111 0.000 0.899 101 L HN 0.527 nan 8.230 nan 0.000 0.434 102 A N -0.458 121.715 122.820 -1.078 0.000 2.168 102 A HA -0.117 4.201 4.320 -0.003 0.000 0.215 102 A C 2.377 179.463 177.584 -0.830 0.000 1.152 102 A CA 1.382 52.537 52.037 -1.470 0.000 0.716 102 A CB -0.352 17.943 19.000 -1.176 0.000 0.794 102 A HN 0.527 nan 8.150 nan 0.000 0.465 103 S N -3.292 112.098 115.700 -0.517 0.000 2.503 103 S HA -0.008 4.460 4.470 -0.003 0.000 0.217 103 S C 0.636 175.301 174.600 0.107 0.000 0.999 103 S CA 0.623 58.735 58.200 -0.147 0.000 0.914 103 S CB -0.907 62.258 63.200 -0.059 0.000 0.782 103 S HN 0.821 nan 8.310 nan 0.000 0.520 104 W N 1.629 123.040 121.300 0.185 0.000 3.834 104 W HA -0.191 4.468 4.660 -0.002 0.000 0.320 104 W C 0.014 176.830 176.519 0.495 0.000 1.201 104 W CA 0.303 57.902 57.345 0.422 0.000 0.701 104 W CB -2.351 27.368 29.460 0.433 0.000 2.264 104 W HN 0.396 nan 8.180 nan 0.000 1.413 105 E N -0.131 120.298 120.200 0.382 0.000 2.267 105 E HA 0.580 4.928 4.350 -0.003 0.000 0.258 105 E C 1.309 177.952 176.600 0.071 0.000 1.074 105 E CA -0.297 56.267 56.400 0.274 0.000 0.915 105 E CB 0.915 30.709 29.700 0.156 0.000 1.186 105 E HN 0.082 nan 8.360 nan 0.000 0.439 106 G N 0.109 108.951 108.800 0.070 0.000 2.159 106 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.256 106 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.256 106 G C -0.475 174.346 174.900 -0.132 0.000 0.977 106 G CA 0.002 45.084 45.100 -0.029 0.000 0.652 106 G HN 0.383 nan 8.290 nan 0.000 0.531 107 Y N 0.072 120.413 120.300 0.067 0.000 2.319 107 Y HA 0.475 5.024 4.550 -0.001 0.000 0.328 107 Y C 1.360 177.245 175.900 -0.025 0.000 1.133 107 Y CA 0.080 58.071 58.100 -0.181 0.000 1.265 107 Y CB 0.528 38.769 38.460 -0.366 0.000 1.218 107 Y HN 0.250 nan 8.280 nan 0.000 0.508 108 F N -0.416 119.607 119.950 0.121 0.000 2.798 108 F HA 0.398 4.923 4.527 -0.003 0.000 0.328 108 F C -1.088 174.853 175.800 0.235 0.000 1.098 108 F CA -1.064 57.034 58.000 0.162 0.000 1.172 108 F CB -0.072 38.989 39.000 0.102 0.000 1.072 108 F HN 0.304 nan 8.300 nan 0.000 0.555 109 Y N 0.189 120.414 120.300 -0.124 0.000 2.482 109 Y HA 0.515 5.063 4.550 -0.004 0.000 0.334 109 Y C -2.288 173.459 175.900 -0.255 0.000 1.091 109 Y CA -1.770 56.333 58.100 0.005 0.000 1.027 109 Y CB 1.253 39.747 38.460 0.056 0.000 1.306 109 Y HN 0.057 nan 8.280 nan 0.000 0.446 110 W N 3.954 124.829 121.300 -0.708 0.000 2.736 110 W HA 0.715 5.373 4.660 -0.003 0.000 0.335 110 W C 0.307 176.547 176.519 -0.465 0.000 1.059 110 W CA -0.858 56.203 57.345 -0.474 0.000 1.226 110 W CB 1.926 31.131 29.460 -0.426 0.000 1.416 110 W HN 0.835 nan 8.180 nan 0.000 0.505 111 G N 0.591 109.416 108.800 0.041 0.000 2.588 111 G HA2 0.126 4.084 3.960 -0.003 0.000 0.281 111 G HA3 0.126 4.084 3.960 -0.003 0.000 0.281 111 G C 0.332 175.363 174.900 0.218 0.000 1.236 111 G CA -0.402 44.760 45.100 0.103 0.000 0.969 111 G HN 0.577 nan 8.290 nan 0.000 0.504 112 Q N -0.456 119.454 119.800 0.183 0.000 2.378 112 Q HA 0.186 4.524 4.340 -0.003 0.000 0.205 112 Q C 1.246 177.377 176.000 0.219 0.000 0.954 112 Q CA 0.784 56.707 55.803 0.200 0.000 0.901 112 Q CB 0.202 29.011 28.738 0.118 0.000 0.981 112 Q HN 1.002 nan 8.270 nan 0.000 0.483 113 G N 0.636 109.513 108.800 0.128 0.000 2.690 113 G HA2 -0.163 3.794 3.960 -0.003 0.000 0.686 113 G HA3 -0.163 3.794 3.960 -0.003 0.000 0.686 113 G C -0.647 174.198 174.900 -0.092 0.000 1.277 113 G CA -0.472 44.492 45.100 -0.226 0.000 0.799 113 G HN 0.072 nan 8.290 nan 0.000 0.613 114 T N 0.968 115.480 114.554 -0.069 0.000 2.916 114 T HA 0.556 4.904 4.350 -0.003 0.000 0.298 114 T C -0.095 174.603 174.700 -0.003 0.000 1.031 114 T CA -0.491 61.608 62.100 -0.001 0.000 0.993 114 T CB 1.920 70.819 68.868 0.051 0.000 1.045 114 T HN 0.865 nan 8.240 nan 0.000 0.454 115 Q N 1.934 121.729 119.800 -0.009 0.000 2.314 115 Q HA 0.522 4.860 4.340 -0.003 0.000 0.258 115 Q C -1.268 174.731 176.000 -0.001 0.000 0.954 115 Q CA -0.149 55.661 55.803 0.012 0.000 0.890 115 Q CB 0.639 29.378 28.738 0.002 0.000 1.210 115 Q HN 0.495 nan 8.270 nan 0.000 0.410 116 V N 4.208 124.147 119.914 0.043 0.000 2.483 116 V HA 0.530 4.648 4.120 -0.003 0.000 0.297 116 V C -0.813 175.299 176.094 0.029 0.000 1.027 116 V CA -0.628 61.651 62.300 -0.034 0.000 0.855 116 V CB 2.204 33.914 31.823 -0.189 0.000 0.995 116 V HN 0.901 nan 8.190 nan 0.000 0.424 117 T N 4.246 118.796 114.554 -0.007 0.000 2.840 117 T HA 0.506 4.854 4.350 -0.003 0.000 0.287 117 T C -0.548 174.150 174.700 -0.003 0.000 0.991 117 T CA -0.420 61.686 62.100 0.010 0.000 0.964 117 T CB 1.635 70.505 68.868 0.004 0.000 0.954 117 T HN 0.291 nan 8.240 nan 0.000 0.438 118 V N 4.101 124.024 119.914 0.014 0.000 2.328 118 V HA 0.448 4.566 4.120 -0.003 0.000 0.278 118 V C 0.794 176.893 176.094 0.008 0.000 1.021 118 V CA -0.771 61.533 62.300 0.007 0.000 0.838 118 V CB 1.009 32.846 31.823 0.024 0.000 0.999 118 V HN 1.070 nan 8.190 nan 0.000 0.447 119 S N 4.142 119.842 115.700 0.000 0.000 2.661 119 S HA 0.773 5.241 4.470 -0.003 0.000 0.265 119 S C 0.672 175.273 174.600 0.002 0.000 1.225 119 S CA 0.226 58.426 58.200 0.000 0.000 0.986 119 S CB 0.982 64.180 63.200 -0.004 0.000 1.008 119 S HN 2.174 nan 8.310 nan 0.000 0.565 120 S N 0.000 115.701 115.700 0.001 0.000 2.498 120 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 120 S CA 0.000 58.201 58.200 0.001 0.000 1.107 120 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 120 S HN 0.000 nan 8.310 nan 0.000 0.517