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 1y94_1_A DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSSTSAA SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKDGQT NcYQSKSTMR ITDcRETGSS KYPNcAYKTT DATA SEQUENCE QVEKHIIVAc GGKPSVPVHF DASV 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.608 176.600 0.014 0.000 0.988 1 K CA 0.000 56.294 56.287 0.012 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.523 122.731 120.200 0.014 0.000 2.366 2 E HA 0.050 4.400 4.350 -0.001 0.000 0.266 2 E C 0.093 176.706 176.600 0.021 0.000 1.015 2 E CA -0.031 56.378 56.400 0.016 0.000 0.906 2 E CB 0.715 30.423 29.700 0.013 0.000 0.979 2 E HN 0.574 nan 8.360 nan 0.000 0.443 3 S N 3.404 119.119 115.700 0.024 0.000 2.589 3 S HA 0.213 4.682 4.470 -0.001 0.000 0.265 3 S C 1.138 175.763 174.600 0.041 0.000 1.342 3 S CA -0.090 58.127 58.200 0.028 0.000 1.005 3 S CB 1.604 64.819 63.200 0.025 0.000 0.909 3 S HN 0.640 nan 8.310 nan 0.000 0.555 4 A N 2.288 125.135 122.820 0.045 0.000 1.898 4 A HA 0.190 4.509 4.320 -0.001 0.000 0.216 4 A C 2.437 180.081 177.584 0.100 0.000 1.181 4 A CA 1.704 53.782 52.037 0.068 0.000 0.620 4 A CB -1.686 17.346 19.000 0.053 0.000 0.819 4 A HN 1.401 nan 8.150 nan 0.000 0.442 5 A N -0.123 122.739 122.820 0.070 0.000 1.902 5 A HA 0.153 4.472 4.320 -0.001 0.000 0.217 5 A C 2.479 180.140 177.584 0.128 0.000 1.181 5 A CA 2.084 54.171 52.037 0.083 0.000 0.623 5 A CB -0.936 18.084 19.000 0.034 0.000 0.818 5 A HN 1.034 nan 8.150 nan 0.000 0.443 6 A N -0.373 122.498 122.820 0.084 0.000 1.930 6 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 6 A C 2.120 179.746 177.584 0.070 0.000 1.175 6 A CA 1.857 53.935 52.037 0.068 0.000 0.627 6 A CB -0.403 18.619 19.000 0.037 0.000 0.815 6 A HN 0.559 nan 8.150 nan 0.000 0.443 7 K N -1.343 119.103 120.400 0.077 0.000 2.026 7 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 7 K C 1.814 178.452 176.600 0.063 0.000 1.048 7 K CA 1.677 57.993 56.287 0.049 0.000 0.929 7 K CB -0.355 32.178 32.500 0.055 0.000 0.713 7 K HN 0.384 nan 8.250 nan 0.000 0.439 8 F N 2.309 122.282 119.950 0.037 0.000 2.134 8 F HA -0.163 4.362 4.527 -0.003 0.000 0.299 8 F C 1.828 177.669 175.800 0.069 0.000 1.097 8 F CA 1.723 59.790 58.000 0.111 0.000 1.264 8 F CB -0.029 39.043 39.000 0.119 0.000 1.001 8 F HN 0.149 nan 8.300 nan 0.000 0.479 9 E N -0.061 120.284 120.200 0.242 0.000 2.077 9 E HA -0.256 4.093 4.350 -0.001 0.000 0.193 9 E C 2.350 178.926 176.600 -0.040 0.000 0.989 9 E CA 1.193 57.668 56.400 0.124 0.000 0.800 9 E CB -0.302 29.480 29.700 0.136 0.000 0.746 9 E HN 0.409 nan 8.360 nan 0.000 0.452 10 R N 1.084 121.550 120.500 -0.057 0.000 2.070 10 R HA -0.183 4.156 4.340 -0.001 0.000 0.233 10 R C 2.190 178.372 176.300 -0.196 0.000 1.137 10 R CA 1.723 57.764 56.100 -0.099 0.000 0.945 10 R CB 0.003 30.258 30.300 -0.074 0.000 0.845 10 R HN 0.175 nan 8.270 nan 0.000 0.430 11 Q N -1.399 118.203 119.800 -0.329 0.000 2.172 11 Q HA -0.098 4.241 4.340 -0.001 0.000 0.200 11 Q C 1.109 176.644 176.000 -0.774 0.000 0.964 11 Q CA 0.971 56.424 55.803 -0.582 0.000 0.855 11 Q CB 0.321 28.571 28.738 -0.813 0.000 0.918 11 Q HN 0.608 nan 8.270 nan 0.000 0.444 12 H N -2.075 116.744 119.070 -0.419 0.000 3.170 12 H HA 0.251 4.808 4.556 0.000 0.000 0.264 12 H C 0.055 175.186 175.328 -0.329 0.000 1.113 12 H CA 0.017 55.770 56.048 -0.491 0.000 1.194 12 H CB 0.862 30.041 29.762 -0.972 0.000 1.553 12 H HN 0.094 nan 8.280 nan 0.000 0.538 13 M N 1.393 120.911 119.600 -0.136 0.000 2.180 13 M HA 0.216 4.695 4.480 -0.001 0.000 0.350 13 M C -0.491 175.800 176.300 -0.016 0.000 1.125 13 M CA -0.239 55.051 55.300 -0.015 0.000 1.031 13 M CB 1.578 34.218 32.600 0.066 0.000 1.623 13 M HN -0.025 nan 8.290 nan 0.000 0.451 14 D N 1.749 122.150 120.400 0.001 0.000 2.846 14 D HA 0.201 4.840 4.640 -0.001 0.000 0.279 14 D C -0.929 175.378 176.300 0.010 0.000 1.222 14 D CA -0.004 53.995 54.000 -0.002 0.000 0.769 14 D CB 0.735 41.528 40.800 -0.012 0.000 1.299 14 D HN 0.366 nan 8.370 nan 0.000 0.537 15 S N 1.051 116.762 115.700 0.019 0.000 2.525 15 S HA 0.513 4.982 4.470 -0.001 0.000 0.285 15 S C -0.007 174.602 174.600 0.015 0.000 1.283 15 S CA 0.053 58.266 58.200 0.022 0.000 1.072 15 S CB 0.390 63.605 63.200 0.026 0.000 0.867 15 S HN 0.599 nan 8.310 nan 0.000 0.492 16 S N 1.738 117.447 115.700 0.014 0.000 2.688 16 S HA 0.303 4.772 4.470 -0.001 0.000 0.269 16 S C 0.225 174.831 174.600 0.011 0.000 1.060 16 S CA -0.788 57.419 58.200 0.012 0.000 0.844 16 S CB 0.739 63.945 63.200 0.010 0.000 1.095 16 S HN 0.348 nan 8.310 nan 0.000 0.466 17 T N 1.325 115.885 114.554 0.011 0.000 2.976 17 T HA 0.321 4.670 4.350 -0.001 0.000 0.257 17 T C 0.322 175.027 174.700 0.009 0.000 1.051 17 T CA 1.044 63.149 62.100 0.010 0.000 1.141 17 T CB -0.206 68.667 68.868 0.009 0.000 0.881 17 T HN 0.774 nan 8.240 nan 0.000 0.461 18 S N 0.506 116.212 115.700 0.010 0.000 2.605 18 S HA 0.517 4.987 4.470 -0.001 0.000 0.142 18 S C 1.062 175.669 174.600 0.012 0.000 1.452 18 S CA -0.354 57.852 58.200 0.010 0.000 1.240 18 S CB 0.738 63.944 63.200 0.010 0.000 1.538 18 S HN 0.349 nan 8.310 nan 0.000 0.394 19 A N 1.746 124.572 122.820 0.010 0.000 1.940 19 A HA 0.091 4.410 4.320 -0.001 0.000 0.219 19 A C 2.131 179.721 177.584 0.010 0.000 1.176 19 A CA 1.738 53.781 52.037 0.009 0.000 0.631 19 A CB -0.627 18.376 19.000 0.004 0.000 0.814 19 A HN 0.891 nan 8.150 nan 0.000 0.446 20 A N -0.494 122.332 122.820 0.009 0.000 2.239 20 A HA 0.275 4.594 4.320 -0.001 0.000 0.209 20 A C 1.435 179.029 177.584 0.016 0.000 1.171 20 A CA 0.797 52.840 52.037 0.009 0.000 0.768 20 A CB -0.720 18.282 19.000 0.004 0.000 0.790 20 A HN 0.494 nan 8.150 nan 0.000 0.478 21 S N 0.103 115.814 115.700 0.020 0.000 2.559 21 S HA 0.110 4.580 4.470 -0.001 0.000 0.282 21 S C 1.623 176.248 174.600 0.042 0.000 1.336 21 S CA 0.427 58.642 58.200 0.025 0.000 1.037 21 S CB 0.544 63.760 63.200 0.025 0.000 0.853 21 S HN 0.842 nan 8.310 nan 0.000 0.523 22 S N 2.246 117.967 115.700 0.036 0.000 2.522 22 S HA -0.055 4.415 4.470 -0.001 0.000 0.227 22 S C 1.790 176.441 174.600 0.084 0.000 0.986 22 S CA 0.879 59.109 58.200 0.051 0.000 0.929 22 S CB -0.612 62.585 63.200 -0.005 0.000 0.769 22 S HN 0.902 nan 8.310 nan 0.000 0.529 23 S N 1.080 116.820 115.700 0.065 0.000 2.515 23 S HA 0.074 4.543 4.470 -0.001 0.000 0.231 23 S C 1.465 176.122 174.600 0.095 0.000 0.987 23 S CA 0.883 59.129 58.200 0.075 0.000 0.936 23 S CB -0.664 62.567 63.200 0.052 0.000 0.766 23 S HN 0.551 nan 8.310 nan 0.000 0.528 24 N N 0.038 118.793 118.700 0.091 0.000 2.299 24 N HA 0.155 4.894 4.740 -0.001 0.000 0.187 24 N C 0.938 176.498 175.510 0.083 0.000 1.099 24 N CA -0.133 52.964 53.050 0.078 0.000 0.867 24 N CB -0.431 38.084 38.487 0.047 0.000 0.974 24 N HN 0.509 nan 8.380 nan 0.000 0.477 25 Y N 0.429 120.726 120.300 -0.005 0.000 2.102 25 Y HA -0.363 4.186 4.550 -0.002 0.000 0.280 25 Y C 2.111 177.980 175.900 -0.051 0.000 1.178 25 Y CA 1.850 59.927 58.100 -0.038 0.000 1.146 25 Y CB -0.618 37.820 38.460 -0.038 0.000 0.968 25 Y HN 0.136 nan 8.280 nan 0.000 0.504 26 c N 0.795 119.394 118.600 -0.002 0.000 2.446 26 c HA -0.173 4.396 4.570 -0.001 0.000 0.277 26 c C 2.500 176.496 174.090 -0.156 0.000 1.275 26 c CA 1.202 57.459 56.329 -0.119 0.000 1.727 26 c CB -1.378 41.181 42.510 0.081 0.000 2.010 26 c HN 0.646 nan 8.230 nan 0.000 0.486 27 N N 1.281 119.994 118.700 0.022 0.000 2.104 27 N HA -0.084 4.655 4.740 -0.001 0.000 0.190 27 N C 1.586 177.074 175.510 -0.036 0.000 1.024 27 N CA 1.287 54.391 53.050 0.090 0.000 0.853 27 N CB -0.537 38.014 38.487 0.107 0.000 1.008 27 N HN 0.518 nan 8.380 nan 0.000 0.424 28 L N -0.275 120.874 121.223 -0.123 0.000 2.095 28 L HA 0.031 4.370 4.340 -0.001 0.000 0.204 28 L C 2.299 179.016 176.870 -0.255 0.000 1.080 28 L CA 0.622 55.367 54.840 -0.159 0.000 0.759 28 L CB -0.264 41.706 42.059 -0.149 0.000 0.914 28 L HN 0.095 nan 8.230 nan 0.000 0.439 29 M N -0.689 118.634 119.600 -0.463 0.000 2.132 29 M HA -0.127 4.353 4.480 -0.001 0.000 0.263 29 M C 2.389 178.513 176.300 -0.294 0.000 1.065 29 M CA 1.663 56.612 55.300 -0.584 0.000 1.122 29 M CB -0.570 31.285 32.600 -1.241 0.000 1.365 29 M HN 0.224 nan 8.290 nan 0.000 0.411 30 M N -0.914 118.557 119.600 -0.215 0.000 2.159 30 M HA -0.224 4.255 4.480 -0.001 0.000 0.263 30 M C 2.575 178.848 176.300 -0.045 0.000 1.063 30 M CA 1.282 56.513 55.300 -0.115 0.000 1.110 30 M CB -1.744 30.610 32.600 -0.411 0.000 1.374 30 M HN 0.489 nan 8.290 nan 0.000 0.411 31 C N -0.100 119.170 119.300 -0.050 0.000 2.473 31 C HA -0.179 4.280 4.460 -0.001 0.000 0.279 31 C C 3.243 178.216 174.990 -0.027 0.000 1.250 31 C CA 1.339 60.351 59.018 -0.010 0.000 1.713 31 C CB -1.252 26.479 27.740 -0.015 0.000 2.066 31 C HN 0.736 nan 8.230 nan 0.000 0.474 32 C N 2.119 121.377 119.300 -0.071 0.000 2.398 32 C HA -0.035 4.424 4.460 -0.001 0.000 0.276 32 C C 2.589 177.556 174.990 -0.040 0.000 1.222 32 C CA 1.160 60.136 59.018 -0.070 0.000 1.746 32 C CB -1.530 26.139 27.740 -0.117 0.000 2.039 32 C HN 0.666 nan 8.230 nan 0.000 0.470 33 R N 0.931 121.415 120.500 -0.027 0.000 2.346 33 R HA 0.097 4.436 4.340 -0.001 0.000 0.225 33 R C 0.691 177.013 176.300 0.036 0.000 0.987 33 R CA 0.118 56.236 56.100 0.029 0.000 1.106 33 R CB -0.945 29.427 30.300 0.121 0.000 1.090 33 R HN 0.713 nan 8.270 nan 0.000 0.502 34 K N -0.111 120.302 120.400 0.023 0.000 3.096 34 K HA -0.193 4.127 4.320 -0.001 0.000 0.266 34 K C 0.214 176.837 176.600 0.038 0.000 1.043 34 K CA 0.859 57.164 56.287 0.031 0.000 0.758 34 K CB -1.515 31.000 32.500 0.025 0.000 1.260 34 K HN 0.229 nan 8.250 nan 0.000 0.481 35 M N 0.428 120.053 119.600 0.042 0.000 2.560 35 M HA 0.006 4.485 4.480 -0.001 0.000 0.297 35 M C 0.519 176.873 176.300 0.089 0.000 1.201 35 M CA 0.352 55.677 55.300 0.041 0.000 0.973 35 M CB 0.639 33.241 32.600 0.003 0.000 1.401 35 M HN 0.257 nan 8.290 nan 0.000 0.497 36 T N -2.989 111.637 114.554 0.119 0.000 3.584 36 T HA 0.348 4.697 4.350 -0.001 0.000 0.259 36 T C -0.251 174.596 174.700 0.245 0.000 1.009 36 T CA -0.555 61.670 62.100 0.208 0.000 1.103 36 T CB 0.088 69.103 68.868 0.246 0.000 1.099 36 T HN 0.226 nan 8.240 nan 0.000 0.539 37 Q N 0.662 120.533 119.800 0.118 0.000 2.381 37 Q HA 0.557 4.896 4.340 -0.001 0.000 0.263 37 Q C 0.998 176.946 176.000 -0.087 0.000 1.030 37 Q CA -0.300 55.557 55.803 0.090 0.000 0.772 37 Q CB 1.362 30.136 28.738 0.060 0.000 1.232 37 Q HN 0.694 nan 8.270 nan 0.000 0.476 38 G N 2.720 111.331 108.800 -0.314 0.000 2.284 38 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.230 38 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.230 38 G C 0.015 174.330 174.900 -0.975 0.000 1.021 38 G CA 0.508 45.272 45.100 -0.561 0.000 0.619 38 G HN 0.539 nan 8.290 nan 0.000 0.510 39 K N -0.537 119.400 120.400 -0.771 0.000 2.660 39 K HA 0.480 4.799 4.320 -0.001 0.000 0.285 39 K C -1.062 175.485 176.600 -0.087 0.000 0.997 39 K CA -0.267 55.737 56.287 -0.472 0.000 0.861 39 K CB 0.497 32.856 32.500 -0.236 0.000 1.469 39 K HN 0.386 nan 8.250 nan 0.000 0.395 40 c N 2.091 120.735 118.600 0.074 0.000 2.415 40 c HA 0.334 4.903 4.570 -0.001 0.000 0.369 40 c C 0.378 174.558 174.090 0.149 0.000 1.279 40 c CA -0.533 55.906 56.329 0.182 0.000 1.886 40 c CB -0.079 42.508 42.510 0.130 0.000 2.468 40 c HN 0.787 nan 8.230 nan 0.000 0.553 41 K N 5.403 125.921 120.400 0.197 0.000 2.416 41 K HA 0.088 4.407 4.320 -0.001 0.000 0.283 41 K C -1.063 175.669 176.600 0.219 0.000 1.037 41 K CA -0.835 55.533 56.287 0.135 0.000 0.995 41 K CB 0.856 33.401 32.500 0.076 0.000 0.938 41 K HN 0.452 nan 8.250 nan 0.000 0.475 42 P HA -0.111 nan 4.420 nan 0.000 0.217 42 P C -0.227 177.172 177.300 0.165 0.000 1.150 42 P CA 0.771 63.945 63.100 0.124 0.000 0.832 42 P CB 0.313 32.050 31.700 0.061 0.000 0.787 43 V N -0.344 119.636 119.914 0.110 0.000 2.888 43 V HA 0.499 4.619 4.120 -0.001 0.000 0.309 43 V C -0.819 175.252 176.094 -0.038 0.000 1.114 43 V CA -0.596 61.741 62.300 0.063 0.000 0.940 43 V CB 1.937 33.785 31.823 0.042 0.000 1.021 43 V HN 0.043 nan 8.190 nan 0.000 0.426 44 N N 0.955 119.574 118.700 -0.136 0.000 2.446 44 N HA 0.634 5.373 4.740 -0.001 0.000 0.272 44 N C -1.295 173.922 175.510 -0.488 0.000 1.127 44 N CA -0.268 52.575 53.050 -0.345 0.000 0.896 44 N CB 2.459 40.682 38.487 -0.440 0.000 1.658 44 N HN 0.660 nan 8.380 nan 0.000 0.483 45 T N 2.088 116.197 114.554 -0.741 0.000 2.829 45 T HA 0.551 4.901 4.350 -0.001 0.000 0.280 45 T C -1.114 173.005 174.700 -0.968 0.000 0.999 45 T CA -0.214 61.400 62.100 -0.811 0.000 0.983 45 T CB 0.388 68.592 68.868 -1.107 0.000 0.968 45 T HN 0.248 nan 8.240 nan 0.000 0.446 46 F N 1.540 121.255 119.950 -0.392 0.000 2.458 46 F HA 0.579 5.106 4.527 0.000 0.000 0.336 46 F C -0.018 175.494 175.800 -0.479 0.000 1.114 46 F CA -1.025 56.773 58.000 -0.336 0.000 0.987 46 F CB 1.543 40.463 39.000 -0.134 0.000 1.130 46 F HN 0.195 nan 8.300 nan 0.000 0.458 47 V N 3.791 123.591 119.914 -0.190 0.000 2.427 47 V HA 0.224 4.344 4.120 -0.001 0.000 0.286 47 V C 0.352 176.313 176.094 -0.223 0.000 1.034 47 V CA -0.611 61.569 62.300 -0.200 0.000 0.893 47 V CB 1.262 33.091 31.823 0.011 0.000 0.982 47 V HN 0.746 nan 8.190 nan 0.000 0.452 48 H N 1.145 120.248 119.070 0.054 0.000 2.586 48 H HA 0.289 4.845 4.556 -0.001 0.000 0.273 48 H C 0.558 175.898 175.328 0.020 0.000 0.997 48 H CA -0.204 55.859 56.048 0.026 0.000 1.177 48 H CB 0.632 30.385 29.762 -0.015 0.000 1.471 48 H HN 0.575 nan 8.280 nan 0.000 0.538 49 E N 1.514 121.776 120.200 0.103 0.000 2.369 49 E HA 0.079 4.428 4.350 -0.001 0.000 0.255 49 E C 0.676 177.312 176.600 0.060 0.000 1.172 49 E CA -0.239 56.202 56.400 0.070 0.000 0.932 49 E CB 0.938 30.667 29.700 0.048 0.000 1.040 49 E HN 0.246 nan 8.360 nan 0.000 0.454 50 S N 0.330 116.056 115.700 0.043 0.000 2.566 50 S HA -0.064 4.406 4.470 -0.001 0.000 0.280 50 S C 1.153 175.774 174.600 0.035 0.000 1.343 50 S CA -0.524 57.697 58.200 0.036 0.000 1.036 50 S CB 0.456 63.671 63.200 0.024 0.000 0.866 50 S HN 0.500 nan 8.310 nan 0.000 0.526 51 L N 2.255 123.498 121.223 0.033 0.000 2.191 51 L HA 0.063 4.403 4.340 -0.001 0.000 0.212 51 L C 2.446 179.329 176.870 0.021 0.000 1.103 51 L CA 2.184 57.043 54.840 0.031 0.000 0.769 51 L CB -1.423 40.653 42.059 0.029 0.000 0.908 51 L HN 0.943 nan 8.230 nan 0.000 0.438 52 A N -1.012 121.818 122.820 0.016 0.000 1.929 52 A HA -0.153 4.166 4.320 -0.001 0.000 0.216 52 A C 1.955 179.543 177.584 0.007 0.000 1.176 52 A CA 1.591 53.633 52.037 0.008 0.000 0.628 52 A CB -0.642 18.362 19.000 0.007 0.000 0.816 52 A HN 0.469 nan 8.150 nan 0.000 0.444 53 D N -0.362 120.046 120.400 0.013 0.000 2.144 53 D HA -0.073 4.566 4.640 -0.001 0.000 0.200 53 D C 2.034 178.343 176.300 0.014 0.000 0.978 53 D CA 1.211 55.218 54.000 0.013 0.000 0.833 53 D CB -0.251 40.559 40.800 0.018 0.000 0.961 53 D HN 0.206 nan 8.370 nan 0.000 0.470 54 V N 0.829 120.757 119.914 0.022 0.000 2.307 54 V HA -0.203 3.917 4.120 -0.001 0.000 0.245 54 V C 2.245 178.343 176.094 0.007 0.000 1.045 54 V CA 1.455 63.771 62.300 0.026 0.000 1.024 54 V CB -0.329 31.521 31.823 0.045 0.000 0.651 54 V HN 0.151 nan 8.190 nan 0.000 0.449 55 K N 0.307 120.707 120.400 0.001 0.000 2.152 55 K HA -0.136 4.184 4.320 -0.001 0.000 0.206 55 K C 2.222 178.797 176.600 -0.041 0.000 1.048 55 K CA 1.367 57.643 56.287 -0.019 0.000 0.933 55 K CB -0.393 32.098 32.500 -0.015 0.000 0.721 55 K HN 0.485 nan 8.250 nan 0.000 0.447 56 A N 0.945 123.749 122.820 -0.027 0.000 2.019 56 A HA -0.109 4.211 4.320 -0.001 0.000 0.219 56 A C 2.218 179.775 177.584 -0.044 0.000 1.164 56 A CA 1.171 53.189 52.037 -0.033 0.000 0.644 56 A CB -0.504 18.488 19.000 -0.013 0.000 0.805 56 A HN 0.080 nan 8.150 nan 0.000 0.449 57 V N -0.847 119.048 119.914 -0.031 0.000 2.568 57 V HA -0.321 3.799 4.120 -0.001 0.000 0.253 57 V C 2.300 178.337 176.094 -0.095 0.000 1.072 57 V CA 1.768 64.058 62.300 -0.016 0.000 1.084 57 V CB -1.266 30.565 31.823 0.013 0.000 0.676 57 V HN 0.704 nan 8.190 nan 0.000 0.469 58 c N 0.844 119.320 118.600 -0.207 0.000 2.443 58 c HA -0.023 4.547 4.570 -0.001 0.000 0.290 58 c C 2.255 175.954 174.090 -0.651 0.000 1.476 58 c CA 1.155 57.173 56.329 -0.517 0.000 1.772 58 c CB -1.671 40.629 42.510 -0.350 0.000 1.714 58 c HN 0.754 nan 8.230 nan 0.000 0.562 59 S N -2.024 113.499 115.700 -0.294 0.000 2.855 59 S HA 0.262 4.731 4.470 -0.001 0.000 0.249 59 S C 0.007 174.595 174.600 -0.020 0.000 1.033 59 S CA -0.463 57.638 58.200 -0.164 0.000 1.038 59 S CB 0.047 63.186 63.200 -0.102 0.000 0.960 59 S HN 0.670 nan 8.310 nan 0.000 0.548 60 Q N 1.420 121.242 119.800 0.037 0.000 2.915 60 Q HA 0.409 4.749 4.340 -0.001 0.000 0.186 60 Q C -0.413 175.707 176.000 0.200 0.000 1.106 60 Q CA -0.966 54.898 55.803 0.103 0.000 0.700 60 Q CB 0.377 29.162 28.738 0.079 0.000 4.029 60 Q HN 0.300 nan 8.270 nan 0.000 0.362 61 K N 2.005 122.490 120.400 0.142 0.000 2.419 61 K HA -0.015 4.304 4.320 -0.001 0.000 0.282 61 K C -0.669 175.962 176.600 0.052 0.000 1.056 61 K CA 0.288 56.630 56.287 0.092 0.000 1.035 61 K CB 0.311 32.831 32.500 0.034 0.000 0.921 61 K HN 0.213 nan 8.250 nan 0.000 0.472 62 K N 3.705 124.076 120.400 -0.049 0.000 2.322 62 K HA 0.128 4.448 4.320 -0.001 0.000 0.283 62 K C -0.617 175.824 176.600 -0.265 0.000 1.042 62 K CA -0.518 55.552 56.287 -0.363 0.000 0.958 62 K CB 0.664 32.987 32.500 -0.294 0.000 0.984 62 K HN 0.467 nan 8.250 nan 0.000 0.473 63 V N -0.156 119.564 119.914 -0.323 0.000 3.147 63 V HA 0.429 4.548 4.120 -0.001 0.000 0.306 63 V C -0.469 175.514 176.094 -0.186 0.000 1.209 63 V CA -1.073 61.112 62.300 -0.191 0.000 1.023 63 V CB 1.738 33.484 31.823 -0.129 0.000 1.059 63 V HN 0.674 nan 8.190 nan 0.000 0.435 64 T N 1.860 116.340 114.554 -0.122 0.000 2.884 64 T HA 0.358 4.707 4.350 -0.001 0.000 0.298 64 T C 0.254 174.911 174.700 -0.072 0.000 0.998 64 T CA 0.008 62.051 62.100 -0.095 0.000 1.124 64 T CB 0.462 69.289 68.868 -0.069 0.000 0.931 64 T HN 0.986 nan 8.240 nan 0.000 0.531 65 c N 3.103 121.669 118.600 -0.057 0.000 2.656 65 c HA 0.162 4.731 4.570 -0.001 0.000 0.391 65 c C 2.253 176.334 174.090 -0.015 0.000 1.300 65 c CA -0.712 55.602 56.329 -0.025 0.000 2.302 65 c CB -0.002 42.501 42.510 -0.012 0.000 2.655 65 c HN 0.937 nan 8.230 nan 0.000 0.656 66 K N 0.920 121.325 120.400 0.009 0.000 2.211 66 K HA -0.163 4.156 4.320 -0.001 0.000 0.204 66 K C 1.102 177.702 176.600 0.001 0.000 1.047 66 K CA 1.824 58.117 56.287 0.011 0.000 0.935 66 K CB -0.100 32.422 32.500 0.036 0.000 0.728 66 K HN 0.801 nan 8.250 nan 0.000 0.452 67 D N -1.464 118.931 120.400 -0.008 0.000 2.342 67 D HA 0.051 4.690 4.640 -0.001 0.000 0.221 67 D C 1.034 177.316 176.300 -0.030 0.000 1.101 67 D CA 0.635 54.621 54.000 -0.023 0.000 0.837 67 D CB 0.459 41.233 40.800 -0.043 0.000 0.938 67 D HN 0.228 nan 8.370 nan 0.000 0.508 68 G N -0.024 108.759 108.800 -0.029 0.000 2.241 68 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.244 68 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.244 68 G C 0.273 175.150 174.900 -0.037 0.000 0.998 68 G CA 0.114 45.195 45.100 -0.032 0.000 0.621 68 G HN 0.478 nan 8.290 nan 0.000 0.519 69 Q N 0.680 120.455 119.800 -0.043 0.000 2.421 69 Q HA 0.455 4.794 4.340 -0.001 0.000 0.255 69 Q C 0.991 176.963 176.000 -0.048 0.000 1.013 69 Q CA 0.971 56.748 55.803 -0.043 0.000 0.895 69 Q CB 0.473 29.180 28.738 -0.050 0.000 1.271 69 Q HN 0.483 nan 8.270 nan 0.000 0.460 70 T N -1.012 113.514 114.554 -0.046 0.000 3.327 70 T HA 0.203 4.553 4.350 -0.001 0.000 0.244 70 T C -0.096 174.563 174.700 -0.070 0.000 1.074 70 T CA -0.697 61.362 62.100 -0.068 0.000 1.156 70 T CB -0.318 68.514 68.868 -0.059 0.000 1.087 70 T HN 0.652 nan 8.240 nan 0.000 0.575 71 N N -0.191 118.481 118.700 -0.047 0.000 2.451 71 N HA 0.169 4.908 4.740 -0.001 0.000 0.271 71 N C -0.666 174.879 175.510 0.059 0.000 1.410 71 N CA -0.353 52.716 53.050 0.032 0.000 0.884 71 N CB -0.372 38.167 38.487 0.086 0.000 1.332 71 N HN 0.300 nan 8.380 nan 0.000 0.498 72 c N 0.757 119.277 118.600 -0.134 0.000 2.365 72 c HA 0.657 5.227 4.570 -0.001 0.000 0.349 72 c C -0.807 173.049 174.090 -0.390 0.000 1.191 72 c CA -0.144 56.130 56.329 -0.091 0.000 2.114 72 c CB -0.194 42.271 42.510 -0.074 0.000 2.367 72 c HN 0.414 nan 8.230 nan 0.000 0.530 73 Y N 0.620 120.895 120.300 -0.042 0.000 2.534 73 Y HA 0.480 5.029 4.550 -0.001 0.000 0.345 73 Y C -0.092 175.775 175.900 -0.056 0.000 1.031 73 Y CA -0.564 57.512 58.100 -0.039 0.000 1.022 73 Y CB 1.171 39.614 38.460 -0.028 0.000 1.292 73 Y HN 0.568 nan 8.280 nan 0.000 0.459 74 Q N 2.031 121.878 119.800 0.077 0.000 2.316 74 Q HA 0.487 4.827 4.340 -0.001 0.000 0.264 74 Q C -0.713 175.339 176.000 0.087 0.000 0.987 74 Q CA -0.813 55.014 55.803 0.041 0.000 0.852 74 Q CB 1.527 30.262 28.738 -0.006 0.000 1.287 74 Q HN 0.850 nan 8.270 nan 0.000 0.448 75 S N 2.652 118.410 115.700 0.097 0.000 2.549 75 S HA 0.047 4.516 4.470 -0.001 0.000 0.283 75 S C 0.632 175.340 174.600 0.180 0.000 1.320 75 S CA -0.214 58.052 58.200 0.110 0.000 1.058 75 S CB 0.993 64.240 63.200 0.077 0.000 0.882 75 S HN 0.747 nan 8.310 nan 0.000 0.498 76 K N 2.264 122.742 120.400 0.129 0.000 2.097 76 K HA 0.023 4.342 4.320 -0.001 0.000 0.206 76 K C 0.513 177.230 176.600 0.195 0.000 1.049 76 K CA 0.996 57.367 56.287 0.141 0.000 0.933 76 K CB -0.320 32.228 32.500 0.081 0.000 0.717 76 K HN 0.485 nan 8.250 nan 0.000 0.442 77 S N 0.407 116.161 115.700 0.090 0.000 2.704 77 S HA 0.319 4.788 4.470 -0.001 0.000 0.305 77 S C -0.268 174.160 174.600 -0.287 0.000 1.107 77 S CA -0.810 57.365 58.200 -0.040 0.000 0.993 77 S CB 1.589 64.774 63.200 -0.026 0.000 1.110 77 S HN 0.414 nan 8.310 nan 0.000 0.534 78 T N -0.364 113.926 114.554 -0.440 0.000 2.828 78 T HA 0.629 4.978 4.350 -0.001 0.000 0.290 78 T C -0.220 174.378 174.700 -0.170 0.000 1.019 78 T CA -0.456 61.373 62.100 -0.451 0.000 1.031 78 T CB -0.014 68.657 68.868 -0.327 0.000 1.001 78 T HN 0.508 nan 8.240 nan 0.000 0.531 79 M N 0.608 120.151 119.600 -0.094 0.000 2.550 79 M HA 0.441 4.920 4.480 -0.001 0.000 0.292 79 M C -0.534 175.773 176.300 0.012 0.000 1.221 79 M CA -0.955 54.334 55.300 -0.018 0.000 0.873 79 M CB 2.789 35.398 32.600 0.016 0.000 1.727 79 M HN 0.514 nan 8.290 nan 0.000 0.459 80 R N 2.231 122.758 120.500 0.045 0.000 2.298 80 R HA 0.631 4.970 4.340 -0.001 0.000 0.310 80 R C -0.625 175.740 176.300 0.108 0.000 1.068 80 R CA 0.033 56.186 56.100 0.089 0.000 0.957 80 R CB 0.307 30.674 30.300 0.111 0.000 1.003 80 R HN 0.612 nan 8.270 nan 0.000 0.454 81 I N -2.404 118.212 120.570 0.077 0.000 3.074 81 I HA 0.591 4.761 4.170 -0.001 0.000 0.310 81 I C -0.888 175.239 176.117 0.017 0.000 1.153 81 I CA -0.804 60.462 61.300 -0.057 0.000 0.993 81 I CB 2.921 40.896 38.000 -0.042 0.000 1.237 81 I HN 0.267 nan 8.210 nan 0.000 0.443 82 T N 2.143 116.676 114.554 -0.034 0.000 2.786 82 T HA 0.302 4.651 4.350 -0.001 0.000 0.283 82 T C -1.018 173.731 174.700 0.080 0.000 0.992 82 T CA -0.042 62.132 62.100 0.124 0.000 0.954 82 T CB 1.076 70.123 68.868 0.298 0.000 0.934 82 T HN 0.709 nan 8.240 nan 0.000 0.440 83 D N 1.597 122.037 120.400 0.066 0.000 2.225 83 D HA 0.452 5.092 4.640 -0.001 0.000 0.248 83 D C -0.791 175.560 176.300 0.085 0.000 1.096 83 D CA -0.309 53.706 54.000 0.025 0.000 0.863 83 D CB 0.587 41.405 40.800 0.031 0.000 1.156 83 D HN 0.463 nan 8.370 nan 0.000 0.450 84 c N 4.439 123.070 118.600 0.050 0.000 2.322 84 c HA 0.581 5.151 4.570 -0.001 0.000 0.324 84 c C -0.297 173.891 174.090 0.164 0.000 1.249 84 c CA -0.792 55.600 56.329 0.105 0.000 1.453 84 c CB -0.011 42.502 42.510 0.005 0.000 2.145 84 c HN 0.583 nan 8.230 nan 0.000 0.466 85 R N 1.895 122.543 120.500 0.248 0.000 2.575 85 R HA 0.363 4.703 4.340 -0.001 0.000 0.293 85 R C -0.490 175.934 176.300 0.206 0.000 0.983 85 R CA -0.551 55.683 56.100 0.223 0.000 0.887 85 R CB 1.787 32.155 30.300 0.113 0.000 1.184 85 R HN 0.721 nan 8.270 nan 0.000 0.445 86 E N 1.807 122.060 120.200 0.089 0.000 2.534 86 E HA -0.069 4.281 4.350 -0.001 0.000 0.264 86 E C 0.209 176.758 176.600 -0.086 0.000 0.981 86 E CA 0.714 56.997 56.400 -0.195 0.000 0.948 86 E CB 0.624 30.202 29.700 -0.203 0.000 0.934 86 E HN 0.515 nan 8.360 nan 0.000 0.459 87 T N -0.399 114.084 114.554 -0.118 0.000 2.828 87 T HA 0.216 4.565 4.350 -0.001 0.000 0.290 87 T C 1.247 175.918 174.700 -0.049 0.000 1.019 87 T CA -0.465 61.604 62.100 -0.051 0.000 1.031 87 T CB 1.401 70.242 68.868 -0.045 0.000 1.001 87 T HN 0.496 nan 8.240 nan 0.000 0.531 88 G N -0.152 108.634 108.800 -0.024 0.000 2.807 88 G HA2 0.117 4.076 3.960 -0.001 0.000 0.207 88 G HA3 0.117 4.076 3.960 -0.001 0.000 0.207 88 G C 0.841 175.727 174.900 -0.024 0.000 1.151 88 G CA 0.046 45.135 45.100 -0.019 0.000 0.800 88 G HN 0.700 nan 8.290 nan 0.000 0.523 89 S N -0.900 114.779 115.700 -0.035 0.000 2.733 89 S HA 0.218 4.688 4.470 -0.001 0.000 0.247 89 S C 0.779 175.350 174.600 -0.048 0.000 1.043 89 S CA -0.327 57.853 58.200 -0.033 0.000 1.066 89 S CB 0.791 63.977 63.200 -0.024 0.000 1.045 89 S HN 0.266 nan 8.310 nan 0.000 0.586 90 S N 2.785 118.437 115.700 -0.079 0.000 2.488 90 S HA 0.315 4.784 4.470 -0.001 0.000 0.278 90 S C -0.359 174.202 174.600 -0.065 0.000 1.259 90 S CA -0.066 58.070 58.200 -0.107 0.000 1.061 90 S CB 0.151 63.218 63.200 -0.221 0.000 0.910 90 S HN 0.355 nan 8.310 nan 0.000 0.491 91 K N 4.464 124.841 120.400 -0.039 0.000 2.426 91 K HA 0.238 4.558 4.320 -0.001 0.000 0.254 91 K C -1.169 175.446 176.600 0.025 0.000 0.936 91 K CA -0.848 55.441 56.287 0.004 0.000 0.801 91 K CB 0.949 33.449 32.500 0.001 0.000 1.139 91 K HN 0.715 nan 8.250 nan 0.000 0.424 92 Y N 5.447 125.731 120.300 -0.027 0.000 2.683 92 Y HA 0.034 4.584 4.550 -0.001 0.000 0.340 92 Y C -1.636 174.261 175.900 -0.006 0.000 1.245 92 Y CA -0.725 57.369 58.100 -0.011 0.000 1.485 92 Y CB 0.767 39.226 38.460 -0.002 0.000 1.328 92 Y HN 0.492 nan 8.280 nan 0.000 0.603 93 P HA 0.191 nan 4.420 nan 0.000 0.241 93 P C -1.398 175.606 177.300 -0.493 0.000 1.783 93 P CA 0.067 62.373 63.100 -1.323 0.000 1.052 93 P CB -0.183 30.723 31.700 -1.323 0.000 1.594 94 N N -0.169 118.379 118.700 -0.254 0.000 2.844 94 N HA 0.158 4.897 4.740 -0.001 0.000 0.268 94 N C -0.652 174.812 175.510 -0.077 0.000 1.574 94 N CA -0.241 52.734 53.050 -0.126 0.000 0.838 94 N CB 0.143 38.574 38.487 -0.093 0.000 1.177 94 N HN 0.109 nan 8.380 nan 0.000 0.495 95 c N 1.235 119.812 118.600 -0.039 0.000 2.644 95 c HA 0.726 5.295 4.570 -0.001 0.000 0.417 95 c C 0.887 174.911 174.090 -0.111 0.000 1.304 95 c CA -0.505 55.786 56.329 -0.062 0.000 2.035 95 c CB -0.760 41.813 42.510 0.105 0.000 2.673 95 c HN 0.616 nan 8.230 nan 0.000 0.602 96 A N 2.786 125.416 122.820 -0.317 0.000 2.398 96 A HA 0.801 5.121 4.320 -0.001 0.000 0.301 96 A C -1.469 175.876 177.584 -0.397 0.000 1.041 96 A CA -0.374 51.544 52.037 -0.198 0.000 0.711 96 A CB 0.717 19.654 19.000 -0.105 0.000 1.240 96 A HN 0.799 nan 8.150 nan 0.000 0.420 97 Y N 0.746 121.065 120.300 0.033 0.000 2.536 97 Y HA 0.560 5.109 4.550 -0.001 0.000 0.347 97 Y C 0.313 176.242 175.900 0.048 0.000 1.000 97 Y CA -0.765 57.361 58.100 0.043 0.000 1.051 97 Y CB 2.104 40.596 38.460 0.054 0.000 1.259 97 Y HN 0.596 nan 8.280 nan 0.000 0.468 98 K N 1.583 122.109 120.400 0.210 0.000 2.213 98 K HA 0.393 4.713 4.320 -0.001 0.000 0.270 98 K C -1.078 175.621 176.600 0.164 0.000 1.002 98 K CA -0.268 56.105 56.287 0.143 0.000 0.868 98 K CB 1.038 33.595 32.500 0.095 0.000 1.093 98 K HN 0.752 nan 8.250 nan 0.000 0.454 99 T N 2.743 117.387 114.554 0.150 0.000 2.771 99 T HA 0.234 4.583 4.350 -0.001 0.000 0.291 99 T C -0.533 174.233 174.700 0.110 0.000 0.954 99 T CA -0.067 62.130 62.100 0.161 0.000 1.045 99 T CB 1.061 70.042 68.868 0.188 0.000 0.917 99 T HN 0.431 nan 8.240 nan 0.000 0.484 100 T N 4.249 118.865 114.554 0.104 0.000 2.906 100 T HA 0.313 4.663 4.350 -0.001 0.000 0.302 100 T C -0.428 174.310 174.700 0.062 0.000 1.002 100 T CA -0.635 61.507 62.100 0.070 0.000 0.988 100 T CB 1.345 70.251 68.868 0.064 0.000 0.972 100 T HN 0.455 nan 8.240 nan 0.000 0.447 101 Q N 2.563 122.387 119.800 0.040 0.000 2.303 101 Q HA 0.662 5.002 4.340 -0.001 0.000 0.257 101 Q C -0.137 175.882 176.000 0.031 0.000 0.941 101 Q CA -0.469 55.354 55.803 0.033 0.000 0.931 101 Q CB 1.105 29.836 28.738 -0.011 0.000 1.215 101 Q HN 0.666 nan 8.270 nan 0.000 0.437 102 V N -0.635 119.304 119.914 0.042 0.000 3.165 102 V HA 0.640 4.759 4.120 -0.001 0.000 0.309 102 V C -1.261 174.854 176.094 0.036 0.000 1.267 102 V CA -1.039 61.282 62.300 0.034 0.000 1.067 102 V CB 2.504 34.350 31.823 0.038 0.000 1.082 102 V HN 0.685 nan 8.190 nan 0.000 0.451 103 E N 0.598 120.813 120.200 0.024 0.000 2.224 103 E HA 0.738 5.087 4.350 -0.001 0.000 0.265 103 E C -1.324 175.277 176.600 0.002 0.000 0.878 103 E CA -0.760 55.645 56.400 0.008 0.000 0.759 103 E CB 2.360 32.055 29.700 -0.008 0.000 1.164 103 E HN 0.703 nan 8.360 nan 0.000 0.414 104 K N 1.068 121.465 120.400 -0.005 0.000 2.548 104 K HA 0.383 4.703 4.320 -0.001 0.000 0.282 104 K C -0.931 175.648 176.600 -0.035 0.000 1.006 104 K CA -0.986 55.312 56.287 0.018 0.000 0.892 104 K CB 1.554 34.110 32.500 0.093 0.000 1.499 104 K HN 0.427 nan 8.250 nan 0.000 0.433 105 H N 1.134 120.228 119.070 0.040 0.000 2.629 105 H HA 0.307 4.863 4.556 -0.001 0.000 0.357 105 H C -0.008 175.335 175.328 0.026 0.000 1.121 105 H CA -0.094 55.970 56.048 0.027 0.000 1.406 105 H CB 0.905 30.674 29.762 0.011 0.000 1.456 105 H HN 0.470 nan 8.280 nan 0.000 0.579 106 I N -0.191 120.440 120.570 0.100 0.000 2.693 106 I HA 0.536 4.706 4.170 -0.001 0.000 0.303 106 I C -0.656 175.378 176.117 -0.139 0.000 1.025 106 I CA -1.027 60.257 61.300 -0.026 0.000 1.086 106 I CB 1.942 39.944 38.000 0.004 0.000 1.268 106 I HN 0.329 nan 8.210 nan 0.000 0.440 107 I N 5.476 125.838 120.570 -0.347 0.000 2.418 107 I HA 0.533 4.702 4.170 -0.001 0.000 0.287 107 I C -0.430 175.425 176.117 -0.437 0.000 1.008 107 I CA -0.943 60.197 61.300 -0.267 0.000 1.104 107 I CB 1.947 39.840 38.000 -0.179 0.000 1.264 107 I HN 0.568 nan 8.210 nan 0.000 0.438 108 V N 2.538 122.315 119.914 -0.228 0.000 3.001 108 V HA 0.939 5.058 4.120 -0.001 0.000 0.314 108 V C -0.158 175.953 176.094 0.029 0.000 1.099 108 V CA -0.738 61.447 62.300 -0.192 0.000 0.989 108 V CB 1.766 33.508 31.823 -0.134 0.000 1.040 108 V HN 0.757 nan 8.190 nan 0.000 0.434 109 A N 1.489 124.375 122.820 0.110 0.000 2.310 109 A HA 0.765 5.084 4.320 -0.001 0.000 0.299 109 A C -0.148 177.525 177.584 0.148 0.000 1.147 109 A CA -0.328 51.812 52.037 0.172 0.000 0.818 109 A CB 0.610 19.727 19.000 0.196 0.000 1.096 109 A HN 1.171 nan 8.150 nan 0.000 0.495 110 c N 1.266 119.971 118.600 0.174 0.000 2.417 110 c HA 0.944 5.513 4.570 -0.001 0.000 0.324 110 c C 0.818 174.951 174.090 0.071 0.000 1.240 110 c CA 0.168 56.545 56.329 0.080 0.000 1.632 110 c CB 0.908 43.393 42.510 -0.040 0.000 2.241 110 c HN 1.226 nan 8.230 nan 0.000 0.499 111 G N 0.717 109.538 108.800 0.035 0.000 2.645 111 G HA2 0.802 4.762 3.960 -0.001 0.000 0.292 111 G HA3 0.802 4.762 3.960 -0.001 0.000 0.292 111 G C -0.378 174.529 174.900 0.013 0.000 1.415 111 G CA 0.477 45.595 45.100 0.029 0.000 0.785 111 G HN 1.761 nan 8.290 nan 0.000 0.483 112 G N -0.766 108.041 108.800 0.012 0.000 2.681 112 G HA2 0.139 4.099 3.960 -0.001 0.000 0.220 112 G HA3 0.139 4.099 3.960 -0.001 0.000 0.220 112 G C -0.552 174.348 174.900 -0.000 0.000 1.353 112 G CA 0.164 45.268 45.100 0.006 0.000 0.872 112 G HN 0.924 nan 8.290 nan 0.000 0.557 113 K N 1.012 121.411 120.400 -0.002 0.000 2.656 113 K HA 0.371 4.691 4.320 -0.001 0.000 0.253 113 K C -1.969 174.627 176.600 -0.006 0.000 1.002 113 K CA -1.087 55.196 56.287 -0.006 0.000 0.880 113 K CB 1.822 34.320 32.500 -0.003 0.000 1.232 113 K HN 0.760 nan 8.250 nan 0.000 0.456 114 P HA -0.013 nan 4.420 nan 0.000 0.269 114 P C -0.397 176.889 177.300 -0.024 0.000 1.211 114 P CA -0.298 62.791 63.100 -0.018 0.000 0.781 114 P CB 0.818 32.506 31.700 -0.020 0.000 0.877 115 S N 0.245 115.922 115.700 -0.039 0.000 2.455 115 S HA 0.377 4.846 4.470 -0.001 0.000 0.278 115 S C 0.061 174.622 174.600 -0.065 0.000 1.216 115 S CA -0.618 57.551 58.200 -0.052 0.000 1.055 115 S CB -0.838 62.313 63.200 -0.081 0.000 0.939 115 S HN 0.418 nan 8.310 nan 0.000 0.494 116 V N 3.282 123.173 119.914 -0.039 0.000 3.130 116 V HA 0.744 4.863 4.120 -0.001 0.000 0.310 116 V C -3.029 173.059 176.094 -0.010 0.000 1.158 116 V CA -3.027 59.254 62.300 -0.032 0.000 1.029 116 V CB 1.185 33.000 31.823 -0.013 0.000 1.057 116 V HN 0.503 nan 8.190 nan 0.000 0.436 117 P HA 0.179 nan 4.420 nan 0.000 0.263 117 P C 0.472 177.801 177.300 0.047 0.000 1.195 117 P CA 0.566 63.681 63.100 0.025 0.000 0.762 117 P CB 0.770 32.485 31.700 0.025 0.000 0.799 118 V N 0.548 120.507 119.914 0.075 0.000 3.398 118 V HA 0.419 4.539 4.120 -0.001 0.000 0.298 118 V C -0.147 176.046 176.094 0.164 0.000 1.496 118 V CA 0.114 62.469 62.300 0.093 0.000 1.044 118 V CB -0.699 31.169 31.823 0.076 0.000 0.880 118 V HN 0.597 nan 8.190 nan 0.000 0.443 119 H N -0.404 118.689 119.070 0.038 0.000 3.140 119 H HA 0.494 5.050 4.556 -0.001 0.000 0.336 119 H C -2.217 173.141 175.328 0.051 0.000 1.142 119 H CA -0.686 55.391 56.048 0.048 0.000 1.308 119 H CB 1.489 31.267 29.762 0.026 0.000 1.970 119 H HN 0.124 nan 8.280 nan 0.000 0.521 120 F N 4.676 124.214 119.950 -0.687 0.000 2.390 120 F HA 0.234 4.761 4.527 -0.001 0.000 0.361 120 F C 0.584 175.877 175.800 -0.844 0.000 1.124 120 F CA -0.166 57.511 58.000 -0.538 0.000 1.149 120 F CB 0.913 39.718 39.000 -0.325 0.000 1.160 120 F HN 0.798 nan 8.300 nan 0.000 0.501 121 D N 3.531 123.490 120.400 -0.734 0.000 2.197 121 D HA 0.361 5.001 4.640 -0.001 0.000 0.212 121 D C -0.151 176.076 176.300 -0.121 0.000 0.963 121 D CA 1.212 55.059 54.000 -0.255 0.000 0.864 121 D CB 0.445 41.222 40.800 -0.039 0.000 1.009 121 D HN 0.592 nan 8.370 nan 0.000 0.479 122 A N -1.207 121.440 122.820 -0.289 0.000 2.490 122 A HA 0.555 4.875 4.320 -0.001 0.000 0.292 122 A C -1.357 176.202 177.584 -0.042 0.000 1.047 122 A CA -0.238 51.782 52.037 -0.028 0.000 0.632 122 A CB 0.600 19.598 19.000 -0.004 0.000 1.323 122 A HN 0.186 nan 8.150 nan 0.000 0.448 123 S N -0.553 115.230 115.700 0.138 0.000 2.542 123 S HA 0.877 5.346 4.470 -0.001 0.000 0.293 123 S C -0.663 173.998 174.600 0.102 0.000 1.089 123 S CA -0.111 58.180 58.200 0.152 0.000 0.961 123 S CB 1.378 64.721 63.200 0.238 0.000 1.062 123 S HN 2.340 nan 8.310 nan 0.000 0.483 124 V N 0.000 119.981 119.914 0.112 0.000 2.409 124 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 124 V CA 0.000 62.355 62.300 0.092 0.000 1.235 124 V CB 0.000 31.842 31.823 0.032 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556