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 3djx_1_B DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSPS SSSNYcNLMM CCRKMTQGKc KPVNTFVHES DATA SEQUENCE LADVKAVcSQ KKVTcKNGQT 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 56.295 56.287 0.013 0.000 0.838 1 K CB 0.000 32.507 32.500 0.012 0.000 1.064 2 E N 2.115 122.324 120.200 0.014 0.000 2.465 2 E HA 0.024 4.387 4.350 0.022 0.000 0.260 2 E C -0.083 176.530 176.600 0.022 0.000 0.980 2 E CA 0.220 56.630 56.400 0.016 0.000 0.927 2 E CB 0.593 30.301 29.700 0.014 0.000 0.934 2 E HN 0.528 nan 8.360 nan 0.000 0.459 3 S N 3.248 118.963 115.700 0.025 0.000 2.585 3 S HA 0.224 4.707 4.470 0.022 0.000 0.273 3 S C 1.134 175.760 174.600 0.044 0.000 1.339 3 S CA -0.182 58.036 58.200 0.029 0.000 1.028 3 S CB 1.696 64.912 63.200 0.026 0.000 0.906 3 S HN 0.636 nan 8.310 nan 0.000 0.528 4 A N 2.757 125.605 122.820 0.046 0.000 1.940 4 A HA 0.101 4.434 4.320 0.022 0.000 0.219 4 A C 2.421 180.065 177.584 0.101 0.000 1.176 4 A CA 1.887 53.965 52.037 0.068 0.000 0.631 4 A CB -1.681 17.350 19.000 0.050 0.000 0.814 4 A HN 1.396 nan 8.150 nan 0.000 0.446 5 A N -0.109 122.754 122.820 0.071 0.000 1.877 5 A HA 0.124 4.457 4.320 0.022 0.000 0.216 5 A C 2.530 180.195 177.584 0.136 0.000 1.186 5 A CA 2.256 54.345 52.037 0.086 0.000 0.620 5 A CB -1.090 17.933 19.000 0.038 0.000 0.822 5 A HN 1.113 nan 8.150 nan 0.000 0.443 6 A N -0.325 122.548 122.820 0.088 0.000 1.933 6 A HA -0.161 4.172 4.320 0.022 0.000 0.218 6 A C 2.129 179.757 177.584 0.074 0.000 1.175 6 A CA 2.025 54.105 52.037 0.071 0.000 0.628 6 A CB -0.445 18.578 19.000 0.038 0.000 0.814 6 A HN 0.591 nan 8.150 nan 0.000 0.444 7 K N -1.451 118.998 120.400 0.082 0.000 2.057 7 K HA -0.160 4.173 4.320 0.022 0.000 0.207 7 K C 1.794 178.441 176.600 0.079 0.000 1.049 7 K CA 1.623 57.945 56.287 0.059 0.000 0.931 7 K CB -0.350 32.188 32.500 0.063 0.000 0.714 7 K HN 0.387 nan 8.250 nan 0.000 0.440 8 F N 2.259 122.240 119.950 0.052 0.000 2.134 8 F HA -0.156 4.384 4.527 0.022 0.000 0.299 8 F C 1.803 177.654 175.800 0.086 0.000 1.097 8 F CA 1.754 59.831 58.000 0.128 0.000 1.264 8 F CB -0.003 39.067 39.000 0.117 0.000 1.001 8 F HN 0.141 nan 8.300 nan 0.000 0.479 9 E N -0.105 120.209 120.200 0.190 0.000 2.077 9 E HA -0.260 4.103 4.350 0.022 0.000 0.193 9 E C 2.320 178.879 176.600 -0.069 0.000 0.989 9 E CA 1.186 57.630 56.400 0.074 0.000 0.800 9 E CB -0.295 29.470 29.700 0.108 0.000 0.746 9 E HN 0.412 nan 8.360 nan 0.000 0.452 10 R N 1.089 121.545 120.500 -0.073 0.000 2.073 10 R HA -0.174 4.179 4.340 0.022 0.000 0.234 10 R C 2.175 178.346 176.300 -0.215 0.000 1.134 10 R CA 1.645 57.677 56.100 -0.113 0.000 0.952 10 R CB 0.033 30.284 30.300 -0.083 0.000 0.850 10 R HN 0.171 nan 8.270 nan 0.000 0.433 11 Q N -1.479 118.113 119.800 -0.346 0.000 2.245 11 Q HA -0.088 4.265 4.340 0.022 0.000 0.201 11 Q C 0.960 176.481 176.000 -0.798 0.000 0.955 11 Q CA 0.911 56.345 55.803 -0.615 0.000 0.870 11 Q CB 0.390 28.616 28.738 -0.853 0.000 0.945 11 Q HN 0.588 nan 8.270 nan 0.000 0.461 12 H N -2.227 116.587 119.070 -0.427 0.000 3.360 12 H HA 0.258 4.827 4.556 0.022 0.000 0.262 12 H C -0.048 175.065 175.328 -0.359 0.000 1.149 12 H CA 0.019 55.757 56.048 -0.516 0.000 1.181 12 H CB 0.962 30.105 29.762 -1.032 0.000 1.564 12 H HN 0.082 nan 8.280 nan 0.000 0.565 13 M N 1.273 120.771 119.600 -0.169 0.000 2.205 13 M HA 0.220 4.713 4.480 0.022 0.000 0.344 13 M C -0.549 175.727 176.300 -0.039 0.000 1.085 13 M CA -0.336 54.934 55.300 -0.050 0.000 1.001 13 M CB 1.799 34.410 32.600 0.020 0.000 1.626 13 M HN -0.049 nan 8.290 nan 0.000 0.442 14 D N 0.957 121.347 120.400 -0.016 0.000 2.656 14 D HA 0.319 4.972 4.640 0.022 0.000 0.303 14 D C 0.291 176.592 176.300 0.001 0.000 1.199 14 D CA 0.055 54.047 54.000 -0.014 0.000 0.797 14 D CB 0.708 41.494 40.800 -0.023 0.000 1.170 14 D HN 0.412 nan 8.370 nan 0.000 0.509 15 S N -0.548 115.158 115.700 0.010 0.000 2.447 15 S HA 0.025 4.508 4.470 0.022 0.000 0.233 15 S C 1.813 176.419 174.600 0.010 0.000 1.006 15 S CA 0.881 59.090 58.200 0.016 0.000 0.957 15 S CB 0.354 63.568 63.200 0.023 0.000 0.773 15 S HN 0.512 nan 8.310 nan 0.000 0.507 16 G N 1.023 109.826 108.800 0.005 0.000 3.126 16 G HA2 0.209 4.182 3.960 0.022 0.000 0.224 16 G HA3 0.209 4.182 3.960 0.022 0.000 0.224 16 G C 0.129 175.032 174.900 0.005 0.000 1.142 16 G CA -0.305 44.798 45.100 0.005 0.000 0.759 16 G HN 0.265 nan 8.290 nan 0.000 0.550 17 N N -0.440 118.262 118.700 0.004 0.000 2.357 17 N HA 0.320 5.073 4.740 0.022 0.000 0.284 17 N C -1.447 174.065 175.510 0.004 0.000 1.236 17 N CA -0.420 52.633 53.050 0.005 0.000 0.774 17 N CB 1.962 40.450 38.487 0.002 0.000 1.534 17 N HN -0.060 nan 8.380 nan 0.000 0.478 18 S N 1.174 116.878 115.700 0.006 0.000 2.457 18 S HA 0.351 4.834 4.470 0.022 0.000 0.289 18 S C -1.460 173.142 174.600 0.003 0.000 1.163 18 S CA -1.537 56.666 58.200 0.005 0.000 1.078 18 S CB 0.703 63.907 63.200 0.007 0.000 0.987 18 S HN 0.345 nan 8.310 nan 0.000 0.482 19 P HA -0.022 nan 4.420 nan 0.000 0.230 19 P C 0.794 178.094 177.300 -0.001 0.000 1.158 19 P CA 0.587 63.686 63.100 -0.002 0.000 0.769 19 P CB -0.070 31.627 31.700 -0.004 0.000 0.807 20 S N -2.302 113.398 115.700 0.001 0.000 2.577 20 S HA 0.125 4.608 4.470 0.022 0.000 0.219 20 S C 0.944 175.545 174.600 0.002 0.000 0.962 20 S CA -0.429 57.771 58.200 -0.000 0.000 0.921 20 S CB -0.671 62.528 63.200 -0.002 0.000 0.789 20 S HN 0.016 nan 8.310 nan 0.000 0.497 21 S N 1.977 117.681 115.700 0.008 0.000 2.562 21 S HA 0.261 4.744 4.470 0.022 0.000 0.281 21 S C 1.251 175.862 174.600 0.018 0.000 1.333 21 S CA 0.042 58.251 58.200 0.014 0.000 1.052 21 S CB 0.633 63.846 63.200 0.021 0.000 0.884 21 S HN 0.600 nan 8.310 nan 0.000 0.506 22 S N 2.313 118.022 115.700 0.014 0.000 2.517 22 S HA 0.025 4.508 4.470 0.022 0.000 0.214 22 S C 1.348 175.971 174.600 0.038 0.000 0.991 22 S CA 0.370 58.577 58.200 0.010 0.000 0.906 22 S CB -0.059 63.132 63.200 -0.016 0.000 0.789 22 S HN 0.770 nan 8.310 nan 0.000 0.513 23 S N 0.930 116.658 115.700 0.048 0.000 2.556 23 S HA 0.238 4.721 4.470 0.022 0.000 0.216 23 S C 1.071 175.728 174.600 0.095 0.000 0.970 23 S CA -0.100 58.142 58.200 0.069 0.000 0.912 23 S CB -0.450 62.781 63.200 0.052 0.000 0.790 23 S HN 0.398 nan 8.310 nan 0.000 0.504 24 N N 0.743 119.496 118.700 0.087 0.000 2.336 24 N HA 0.105 4.858 4.740 0.022 0.000 0.189 24 N C 0.879 176.437 175.510 0.081 0.000 1.113 24 N CA -0.222 52.872 53.050 0.075 0.000 0.858 24 N CB -0.503 38.008 38.487 0.041 0.000 0.970 24 N HN 0.541 nan 8.380 nan 0.000 0.471 25 Y N 0.263 120.553 120.300 -0.018 0.000 2.097 25 Y HA -0.306 4.257 4.550 0.022 0.000 0.282 25 Y C 2.173 178.032 175.900 -0.069 0.000 1.152 25 Y CA 1.846 59.911 58.100 -0.058 0.000 1.136 25 Y CB -0.623 37.798 38.460 -0.065 0.000 0.975 25 Y HN 0.143 nan 8.280 nan 0.000 0.498 26 c N 1.031 119.670 118.600 0.065 0.000 2.429 26 c HA -0.201 4.382 4.570 0.022 0.000 0.277 26 c C 2.515 176.521 174.090 -0.140 0.000 1.262 26 c CA 1.326 57.615 56.329 -0.066 0.000 1.733 26 c CB -1.410 41.169 42.510 0.115 0.000 2.010 26 c HN 0.651 nan 8.230 nan 0.000 0.483 27 N N 1.095 119.813 118.700 0.030 0.000 2.104 27 N HA -0.078 4.675 4.740 0.022 0.000 0.190 27 N C 1.624 177.111 175.510 -0.039 0.000 1.024 27 N CA 1.261 54.366 53.050 0.092 0.000 0.853 27 N CB -0.523 38.026 38.487 0.103 0.000 1.008 27 N HN 0.514 nan 8.380 nan 0.000 0.424 28 L N -0.408 120.735 121.223 -0.134 0.000 2.072 28 L HA -0.026 4.326 4.340 0.022 0.000 0.205 28 L C 2.263 178.967 176.870 -0.277 0.000 1.079 28 L CA 0.768 55.501 54.840 -0.179 0.000 0.752 28 L CB -0.262 41.691 42.059 -0.176 0.000 0.906 28 L HN 0.116 nan 8.230 nan 0.000 0.436 29 M N -0.596 118.702 119.600 -0.503 0.000 2.200 29 M HA -0.114 4.378 4.480 0.022 0.000 0.265 29 M C 2.216 178.342 176.300 -0.290 0.000 1.066 29 M CA 1.681 56.609 55.300 -0.620 0.000 1.127 29 M CB -0.185 31.595 32.600 -1.368 0.000 1.379 29 M HN 0.058 nan 8.290 nan 0.000 0.420 30 M N -1.084 118.393 119.600 -0.205 0.000 2.149 30 M HA -0.233 4.260 4.480 0.022 0.000 0.261 30 M C 2.578 178.857 176.300 -0.035 0.000 1.064 30 M CA 1.465 56.704 55.300 -0.102 0.000 1.102 30 M CB -2.046 30.310 32.600 -0.406 0.000 1.369 30 M HN 0.567 nan 8.290 nan 0.000 0.408 31 C N -0.040 119.233 119.300 -0.045 0.000 2.462 31 C HA -0.176 4.297 4.460 0.022 0.000 0.278 31 C C 3.268 178.239 174.990 -0.032 0.000 1.253 31 C CA 1.316 60.326 59.018 -0.014 0.000 1.713 31 C CB -1.227 26.500 27.740 -0.021 0.000 2.049 31 C HN 0.745 nan 8.230 nan 0.000 0.477 32 C N 1.997 121.251 119.300 -0.078 0.000 2.413 32 C HA -0.029 4.444 4.460 0.022 0.000 0.276 32 C C 2.604 177.572 174.990 -0.036 0.000 1.248 32 C CA 1.137 60.109 59.018 -0.075 0.000 1.742 32 C CB -1.471 26.192 27.740 -0.128 0.000 2.017 32 C HN 0.661 nan 8.230 nan 0.000 0.481 33 R N 0.591 121.083 120.500 -0.014 0.000 2.356 33 R HA 0.134 4.487 4.340 0.022 0.000 0.234 33 R C 0.548 176.872 176.300 0.041 0.000 0.929 33 R CA 0.107 56.231 56.100 0.040 0.000 1.084 33 R CB -0.696 29.686 30.300 0.136 0.000 1.105 33 R HN 0.695 nan 8.270 nan 0.000 0.515 34 K N -0.221 120.196 120.400 0.028 0.000 3.167 34 K HA -0.159 4.174 4.320 0.022 0.000 0.272 34 K C 0.268 176.894 176.600 0.043 0.000 1.137 34 K CA 0.756 57.063 56.287 0.034 0.000 0.800 34 K CB -1.424 31.092 32.500 0.027 0.000 1.253 34 K HN 0.173 nan 8.250 nan 0.000 0.497 35 M N 0.079 119.708 119.600 0.048 0.000 2.484 35 M HA 0.015 4.508 4.480 0.022 0.000 0.307 35 M C 0.963 177.327 176.300 0.107 0.000 1.149 35 M CA 0.480 55.811 55.300 0.052 0.000 0.972 35 M CB 0.654 33.261 32.600 0.012 0.000 1.400 35 M HN 0.292 nan 8.290 nan 0.000 0.508 36 T N -3.671 110.961 114.554 0.130 0.000 3.231 36 T HA 0.294 4.657 4.350 0.022 0.000 0.292 36 T C 0.156 175.012 174.700 0.259 0.000 1.001 36 T CA -0.460 61.766 62.100 0.209 0.000 0.920 36 T CB 0.205 69.195 68.868 0.203 0.000 1.140 36 T HN 0.237 nan 8.240 nan 0.000 0.525 37 Q N 0.705 120.613 119.800 0.181 0.000 2.278 37 Q HA 0.539 4.892 4.340 0.022 0.000 0.257 37 Q C 1.176 177.244 176.000 0.113 0.000 0.928 37 Q CA -0.040 55.876 55.803 0.188 0.000 0.932 37 Q CB 1.469 30.269 28.738 0.103 0.000 1.221 37 Q HN 0.465 nan 8.270 nan 0.000 0.434 38 G N 3.110 111.977 108.800 0.112 0.000 2.550 38 G HA2 -0.360 3.613 3.960 0.022 0.000 0.233 38 G HA3 -0.360 3.613 3.960 0.022 0.000 0.233 38 G C 0.041 174.461 174.900 -0.800 0.000 1.170 38 G CA 0.847 45.818 45.100 -0.215 0.000 0.693 38 G HN 0.647 nan 8.290 nan 0.000 0.512 39 K N -1.203 118.882 120.400 -0.525 0.000 2.607 39 K HA 0.607 4.940 4.320 0.022 0.000 0.287 39 K C -0.741 175.858 176.600 -0.001 0.000 0.996 39 K CA -0.552 55.441 56.287 -0.491 0.000 0.876 39 K CB 0.651 32.971 32.500 -0.299 0.000 1.496 39 K HN 0.357 nan 8.250 nan 0.000 0.415 40 c N 1.980 120.651 118.600 0.119 0.000 2.555 40 c HA 0.254 4.837 4.570 0.022 0.000 0.385 40 c C 0.331 174.512 174.090 0.152 0.000 1.296 40 c CA -0.463 55.983 56.329 0.195 0.000 1.757 40 c CB -0.706 41.879 42.510 0.124 0.000 2.445 40 c HN 0.802 nan 8.230 nan 0.000 0.571 41 K N 5.274 125.791 120.400 0.195 0.000 2.436 41 K HA 0.058 4.391 4.320 0.022 0.000 0.282 41 K C -1.331 175.400 176.600 0.218 0.000 1.044 41 K CA -0.698 55.675 56.287 0.143 0.000 1.028 41 K CB 0.776 33.328 32.500 0.086 0.000 0.919 41 K HN 0.389 nan 8.250 nan 0.000 0.474 42 P HA -0.071 nan 4.420 nan 0.000 0.219 42 P C -0.444 176.960 177.300 0.173 0.000 1.150 42 P CA 0.502 63.678 63.100 0.128 0.000 0.814 42 P CB 0.342 32.079 31.700 0.062 0.000 0.787 43 V N -0.340 119.644 119.914 0.117 0.000 2.733 43 V HA 0.485 4.618 4.120 0.022 0.000 0.306 43 V C -0.894 175.177 176.094 -0.038 0.000 1.084 43 V CA -0.581 61.758 62.300 0.064 0.000 0.905 43 V CB 1.928 33.776 31.823 0.043 0.000 1.010 43 V HN -0.038 nan 8.190 nan 0.000 0.424 44 N N 1.378 119.998 118.700 -0.134 0.000 2.371 44 N HA 0.620 5.373 4.740 0.022 0.000 0.280 44 N C -1.179 174.036 175.510 -0.491 0.000 1.084 44 N CA -0.264 52.577 53.050 -0.349 0.000 0.892 44 N CB 2.432 40.655 38.487 -0.440 0.000 1.653 44 N HN 0.626 nan 8.380 nan 0.000 0.480 45 T N 2.424 116.529 114.554 -0.748 0.000 2.823 45 T HA 0.527 4.890 4.350 0.022 0.000 0.279 45 T C -0.978 173.156 174.700 -0.942 0.000 0.998 45 T CA -0.158 61.447 62.100 -0.825 0.000 0.994 45 T CB 0.248 68.337 68.868 -1.299 0.000 0.960 45 T HN 0.239 nan 8.240 nan 0.000 0.448 46 F N 1.593 121.335 119.950 -0.346 0.000 2.443 46 F HA 0.591 5.130 4.527 0.021 0.000 0.335 46 F C 0.054 175.539 175.800 -0.524 0.000 1.104 46 F CA -1.003 56.806 58.000 -0.317 0.000 1.013 46 F CB 1.432 40.381 39.000 -0.086 0.000 1.136 46 F HN 0.175 nan 8.300 nan 0.000 0.470 47 V N 3.508 123.268 119.914 -0.256 0.000 2.435 47 V HA 0.254 4.387 4.120 0.022 0.000 0.290 47 V C 0.203 176.114 176.094 -0.305 0.000 1.030 47 V CA -0.631 61.504 62.300 -0.277 0.000 0.881 47 V CB 1.379 33.179 31.823 -0.038 0.000 0.983 47 V HN 0.768 nan 8.190 nan 0.000 0.445 48 H N 1.046 120.147 119.070 0.053 0.000 2.652 48 H HA 0.297 4.865 4.556 0.020 0.000 0.274 48 H C 0.595 175.934 175.328 0.019 0.000 1.021 48 H CA -0.232 55.831 56.048 0.024 0.000 1.187 48 H CB 0.708 30.459 29.762 -0.019 0.000 1.505 48 H HN 0.586 nan 8.280 nan 0.000 0.530 49 E N 1.596 121.850 120.200 0.090 0.000 2.397 49 E HA 0.067 4.430 4.350 0.022 0.000 0.254 49 E C 0.719 177.352 176.600 0.055 0.000 1.231 49 E CA -0.163 56.275 56.400 0.063 0.000 0.954 49 E CB 0.835 30.562 29.700 0.045 0.000 1.024 49 E HN 0.235 nan 8.360 nan 0.000 0.481 50 S N 0.136 115.860 115.700 0.041 0.000 2.573 50 S HA -0.034 4.449 4.470 0.022 0.000 0.277 50 S C 1.164 175.784 174.600 0.033 0.000 1.346 50 S CA -0.597 57.624 58.200 0.035 0.000 1.034 50 S CB 0.548 63.763 63.200 0.025 0.000 0.879 50 S HN 0.495 nan 8.310 nan 0.000 0.528 51 L N 2.558 123.800 121.223 0.032 0.000 2.079 51 L HA -0.004 4.349 4.340 0.022 0.000 0.210 51 L C 2.584 179.466 176.870 0.019 0.000 1.081 51 L CA 2.389 57.246 54.840 0.028 0.000 0.752 51 L CB -1.576 40.499 42.059 0.027 0.000 0.896 51 L HN 0.962 nan 8.230 nan 0.000 0.433 52 A N -0.775 122.054 122.820 0.015 0.000 1.883 52 A HA -0.250 4.083 4.320 0.022 0.000 0.217 52 A C 2.025 179.613 177.584 0.007 0.000 1.186 52 A CA 2.016 54.058 52.037 0.008 0.000 0.624 52 A CB -0.921 18.083 19.000 0.007 0.000 0.822 52 A HN 0.520 nan 8.150 nan 0.000 0.444 53 D N -0.471 119.936 120.400 0.013 0.000 2.144 53 D HA -0.091 4.562 4.640 0.022 0.000 0.199 53 D C 2.049 178.358 176.300 0.016 0.000 0.984 53 D CA 1.375 55.384 54.000 0.015 0.000 0.834 53 D CB -0.328 40.484 40.800 0.020 0.000 0.955 53 D HN 0.231 nan 8.370 nan 0.000 0.465 54 V N 0.823 120.750 119.914 0.022 0.000 2.307 54 V HA -0.199 3.933 4.120 0.022 0.000 0.245 54 V C 2.258 178.356 176.094 0.008 0.000 1.045 54 V CA 1.413 63.729 62.300 0.026 0.000 1.024 54 V CB -0.346 31.503 31.823 0.043 0.000 0.651 54 V HN 0.158 nan 8.190 nan 0.000 0.449 55 K N 0.549 120.949 120.400 0.001 0.000 2.152 55 K HA -0.148 4.185 4.320 0.022 0.000 0.206 55 K C 2.216 178.790 176.600 -0.043 0.000 1.048 55 K CA 1.470 57.745 56.287 -0.019 0.000 0.933 55 K CB -0.419 32.072 32.500 -0.015 0.000 0.721 55 K HN 0.482 nan 8.250 nan 0.000 0.447 56 A N 0.993 123.794 122.820 -0.030 0.000 2.070 56 A HA -0.090 4.242 4.320 0.022 0.000 0.220 56 A C 2.228 179.780 177.584 -0.053 0.000 1.159 56 A CA 1.040 53.053 52.037 -0.040 0.000 0.656 56 A CB -0.477 18.512 19.000 -0.017 0.000 0.800 56 A HN 0.073 nan 8.150 nan 0.000 0.453 57 V N -0.804 119.088 119.914 -0.037 0.000 2.469 57 V HA -0.339 3.794 4.120 0.022 0.000 0.251 57 V C 2.387 178.414 176.094 -0.112 0.000 1.064 57 V CA 1.924 64.210 62.300 -0.024 0.000 1.066 57 V CB -1.245 30.584 31.823 0.010 0.000 0.667 57 V HN 0.715 nan 8.190 nan 0.000 0.461 58 c N -0.142 118.322 118.600 -0.226 0.000 2.430 58 c HA -0.047 4.536 4.570 0.022 0.000 0.288 58 c C 2.525 176.198 174.090 -0.695 0.000 1.448 58 c CA 1.086 57.072 56.329 -0.573 0.000 1.784 58 c CB -1.325 40.957 42.510 -0.379 0.000 1.776 58 c HN 0.570 nan 8.230 nan 0.000 0.547 59 S N -0.520 114.995 115.700 -0.309 0.000 2.554 59 S HA 0.102 4.585 4.470 0.022 0.000 0.226 59 S C 0.831 175.403 174.600 -0.047 0.000 0.980 59 S CA -0.033 58.062 58.200 -0.174 0.000 0.939 59 S CB 0.204 63.345 63.200 -0.098 0.000 0.832 59 S HN 0.699 nan 8.310 nan 0.000 0.486 60 Q N 1.264 121.066 119.800 0.004 0.000 2.963 60 Q HA 0.342 4.695 4.340 0.022 0.000 0.196 60 Q C 0.090 176.207 176.000 0.194 0.000 1.137 60 Q CA -0.657 55.199 55.803 0.089 0.000 0.567 60 Q CB 0.301 29.079 28.738 0.066 0.000 4.889 60 Q HN 0.050 nan 8.270 nan 0.000 0.337 61 K N 1.907 122.394 120.400 0.145 0.000 2.349 61 K HA 0.036 4.369 4.320 0.022 0.000 0.289 61 K C -0.652 175.984 176.600 0.060 0.000 1.064 61 K CA -0.146 56.194 56.287 0.089 0.000 0.947 61 K CB 0.475 32.987 32.500 0.021 0.000 1.007 61 K HN 0.130 nan 8.250 nan 0.000 0.478 62 K N 3.754 124.139 120.400 -0.025 0.000 2.447 62 K HA 0.050 4.383 4.320 0.022 0.000 0.281 62 K C -0.241 176.231 176.600 -0.213 0.000 1.031 62 K CA 0.030 56.139 56.287 -0.297 0.000 1.019 62 K CB 0.578 32.932 32.500 -0.244 0.000 0.918 62 K HN 0.531 nan 8.250 nan 0.000 0.476 63 V N -0.428 119.332 119.914 -0.257 0.000 3.130 63 V HA 0.490 4.623 4.120 0.022 0.000 0.310 63 V C 0.087 176.085 176.094 -0.160 0.000 1.158 63 V CA -1.142 61.061 62.300 -0.161 0.000 1.029 63 V CB 1.406 33.159 31.823 -0.116 0.000 1.057 63 V HN 0.785 nan 8.190 nan 0.000 0.436 64 T N -0.198 114.291 114.554 -0.109 0.000 2.928 64 T HA 0.255 4.618 4.350 0.022 0.000 0.305 64 T C 0.269 174.922 174.700 -0.078 0.000 1.035 64 T CA -0.111 61.936 62.100 -0.088 0.000 1.145 64 T CB -0.357 68.474 68.868 -0.062 0.000 0.963 64 T HN 0.990 nan 8.240 nan 0.000 0.545 65 c N 4.394 122.952 118.600 -0.069 0.000 2.539 65 c HA 0.297 4.880 4.570 0.022 0.000 0.392 65 c C 2.188 176.264 174.090 -0.023 0.000 1.269 65 c CA -0.846 55.459 56.329 -0.040 0.000 2.250 65 c CB 0.308 42.794 42.510 -0.040 0.000 2.584 65 c HN 1.005 nan 8.230 nan 0.000 0.589 66 K N 1.909 122.311 120.400 0.002 0.000 2.211 66 K HA -0.169 4.164 4.320 0.022 0.000 0.204 66 K C 1.296 177.895 176.600 -0.002 0.000 1.047 66 K CA 1.710 58.003 56.287 0.009 0.000 0.935 66 K CB -0.108 32.415 32.500 0.039 0.000 0.728 66 K HN 0.787 nan 8.250 nan 0.000 0.452 67 N N -0.617 118.074 118.700 -0.016 0.000 2.270 67 N HA 0.012 4.765 4.740 0.022 0.000 0.198 67 N C 0.889 176.377 175.510 -0.038 0.000 1.117 67 N CA 0.803 53.834 53.050 -0.032 0.000 0.845 67 N CB 0.634 39.084 38.487 -0.062 0.000 0.980 67 N HN 0.203 nan 8.380 nan 0.000 0.486 68 G N -0.383 108.395 108.800 -0.036 0.000 2.184 68 G HA2 -0.330 3.643 3.960 0.022 0.000 0.264 68 G HA3 -0.330 3.643 3.960 0.022 0.000 0.264 68 G C -0.061 174.813 174.900 -0.044 0.000 0.975 68 G CA 0.411 45.488 45.100 -0.038 0.000 0.642 68 G HN 0.516 nan 8.290 nan 0.000 0.536 69 Q N -0.207 119.563 119.800 -0.051 0.000 2.500 69 Q HA 0.469 4.822 4.340 0.022 0.000 0.215 69 Q C 1.204 177.168 176.000 -0.059 0.000 1.062 69 Q CA 0.840 56.612 55.803 -0.051 0.000 0.996 69 Q CB 0.352 29.057 28.738 -0.056 0.000 1.239 69 Q HN 0.508 nan 8.270 nan 0.000 0.578 70 T N -1.935 112.584 114.554 -0.057 0.000 3.331 70 T HA 0.144 4.507 4.350 0.022 0.000 0.282 70 T C 0.051 174.695 174.700 -0.095 0.000 1.010 70 T CA -0.592 61.460 62.100 -0.080 0.000 0.928 70 T CB -0.320 68.511 68.868 -0.060 0.000 1.154 70 T HN 0.604 nan 8.240 nan 0.000 0.516 71 N N -0.092 118.563 118.700 -0.075 0.000 2.351 71 N HA 0.184 4.937 4.740 0.022 0.000 0.254 71 N C -0.539 174.957 175.510 -0.024 0.000 1.241 71 N CA -0.425 52.620 53.050 -0.010 0.000 0.883 71 N CB -0.547 37.984 38.487 0.073 0.000 1.202 71 N HN 0.301 nan 8.380 nan 0.000 0.512 72 c N 0.691 119.160 118.600 -0.218 0.000 2.366 72 c HA 0.619 5.202 4.570 0.022 0.000 0.345 72 c C -0.712 173.094 174.090 -0.472 0.000 1.209 72 c CA -0.352 55.877 56.329 -0.167 0.000 2.050 72 c CB -0.458 41.989 42.510 -0.105 0.000 2.359 72 c HN 0.384 nan 8.230 nan 0.000 0.527 73 Y N 0.565 120.836 120.300 -0.048 0.000 2.492 73 Y HA 0.490 5.053 4.550 0.021 0.000 0.346 73 Y C -0.047 175.815 175.900 -0.063 0.000 0.997 73 Y CA -0.498 57.575 58.100 -0.045 0.000 1.025 73 Y CB 1.257 39.697 38.460 -0.033 0.000 1.263 73 Y HN 0.622 nan 8.280 nan 0.000 0.454 74 Q N 1.831 121.678 119.800 0.078 0.000 2.282 74 Q HA 0.513 4.866 4.340 0.022 0.000 0.260 74 Q C -0.637 175.404 176.000 0.070 0.000 0.964 74 Q CA -0.905 54.917 55.803 0.031 0.000 0.880 74 Q CB 1.343 30.067 28.738 -0.024 0.000 1.286 74 Q HN 0.798 nan 8.270 nan 0.000 0.445 75 S N 2.574 118.323 115.700 0.083 0.000 2.549 75 S HA 0.031 4.514 4.470 0.022 0.000 0.283 75 S C 0.814 175.504 174.600 0.150 0.000 1.320 75 S CA -0.074 58.188 58.200 0.104 0.000 1.058 75 S CB 0.987 64.245 63.200 0.096 0.000 0.882 75 S HN 0.848 nan 8.310 nan 0.000 0.498 76 K N 1.955 122.421 120.400 0.110 0.000 2.147 76 K HA -0.001 4.332 4.320 0.022 0.000 0.205 76 K C 0.372 177.075 176.600 0.171 0.000 1.049 76 K CA 0.880 57.232 56.287 0.108 0.000 0.936 76 K CB -0.196 32.343 32.500 0.065 0.000 0.722 76 K HN 0.436 nan 8.250 nan 0.000 0.446 77 S N 0.810 116.596 115.700 0.144 0.000 2.638 77 S HA 0.246 4.729 4.470 0.022 0.000 0.302 77 S C -0.575 174.000 174.600 -0.042 0.000 1.096 77 S CA -0.787 57.461 58.200 0.080 0.000 0.953 77 S CB 1.868 65.086 63.200 0.031 0.000 1.107 77 S HN 0.440 nan 8.310 nan 0.000 0.503 78 T N 0.137 114.534 114.554 -0.262 0.000 2.856 78 T HA 0.549 4.912 4.350 0.022 0.000 0.306 78 T C -0.145 174.481 174.700 -0.123 0.000 1.062 78 T CA -0.312 61.572 62.100 -0.360 0.000 1.083 78 T CB -0.004 68.640 68.868 -0.373 0.000 0.984 78 T HN 0.472 nan 8.240 nan 0.000 0.542 79 M N 1.059 120.615 119.600 -0.074 0.000 2.591 79 M HA 0.397 4.890 4.480 0.022 0.000 0.306 79 M C -0.028 176.277 176.300 0.008 0.000 1.190 79 M CA -0.874 54.421 55.300 -0.009 0.000 0.889 79 M CB 2.726 35.342 32.600 0.026 0.000 1.728 79 M HN 0.572 nan 8.290 nan 0.000 0.458 80 R N 2.893 123.414 120.500 0.035 0.000 2.296 80 R HA 0.506 4.859 4.340 0.022 0.000 0.323 80 R C -0.552 175.809 176.300 0.100 0.000 1.067 80 R CA 0.111 56.257 56.100 0.076 0.000 0.946 80 R CB -0.104 30.253 30.300 0.095 0.000 0.991 80 R HN 0.613 nan 8.270 nan 0.000 0.448 81 I N -1.938 118.684 120.570 0.086 0.000 3.074 81 I HA 0.573 4.756 4.170 0.022 0.000 0.310 81 I C -0.875 175.287 176.117 0.074 0.000 1.153 81 I CA -0.865 60.418 61.300 -0.028 0.000 0.993 81 I CB 2.921 40.895 38.000 -0.043 0.000 1.237 81 I HN 0.204 nan 8.210 nan 0.000 0.443 82 T N 1.908 116.492 114.554 0.049 0.000 2.812 82 T HA 0.265 4.628 4.350 0.022 0.000 0.282 82 T C -1.039 173.716 174.700 0.092 0.000 0.990 82 T CA -0.278 61.916 62.100 0.158 0.000 0.960 82 T CB 1.074 70.132 68.868 0.316 0.000 0.948 82 T HN 0.655 nan 8.240 nan 0.000 0.438 83 D N 2.414 122.854 120.400 0.067 0.000 2.249 83 D HA 0.279 4.932 4.640 0.022 0.000 0.246 83 D C -0.723 175.630 176.300 0.088 0.000 1.114 83 D CA -0.357 53.660 54.000 0.028 0.000 0.854 83 D CB 0.851 41.670 40.800 0.031 0.000 1.132 83 D HN 0.465 nan 8.370 nan 0.000 0.461 84 c N 5.332 123.968 118.600 0.060 0.000 2.319 84 c HA 0.536 5.119 4.570 0.022 0.000 0.323 84 c C 0.011 174.210 174.090 0.181 0.000 1.277 84 c CA -0.914 55.485 56.329 0.117 0.000 1.517 84 c CB 0.337 42.843 42.510 -0.006 0.000 2.206 84 c HN 0.473 nan 8.230 nan 0.000 0.486 85 R N 2.023 122.692 120.500 0.282 0.000 2.561 85 R HA 0.371 4.724 4.340 0.022 0.000 0.297 85 R C -0.388 176.049 176.300 0.228 0.000 0.969 85 R CA -0.491 55.751 56.100 0.237 0.000 0.879 85 R CB 1.753 32.126 30.300 0.121 0.000 1.178 85 R HN 0.771 nan 8.270 nan 0.000 0.445 86 E N 1.909 122.155 120.200 0.077 0.000 2.452 86 E HA -0.033 4.330 4.350 0.022 0.000 0.261 86 E C 0.117 176.652 176.600 -0.109 0.000 0.987 86 E CA 0.446 56.706 56.400 -0.234 0.000 0.926 86 E CB 0.794 30.368 29.700 -0.210 0.000 0.934 86 E HN 0.515 nan 8.360 nan 0.000 0.452 87 T N 0.415 114.885 114.554 -0.140 0.000 2.828 87 T HA 0.223 4.586 4.350 0.022 0.000 0.290 87 T C 1.335 176.001 174.700 -0.057 0.000 1.019 87 T CA -0.390 61.672 62.100 -0.064 0.000 1.031 87 T CB 1.495 70.332 68.868 -0.050 0.000 1.001 87 T HN 0.484 nan 8.240 nan 0.000 0.531 88 G N 0.264 109.046 108.800 -0.029 0.000 2.432 88 G HA2 -0.142 3.831 3.960 0.022 0.000 0.219 88 G HA3 -0.142 3.831 3.960 0.022 0.000 0.219 88 G C 1.661 176.545 174.900 -0.026 0.000 1.135 88 G CA 0.634 45.721 45.100 -0.022 0.000 0.767 88 G HN 0.689 nan 8.290 nan 0.000 0.550 89 S N -0.184 115.498 115.700 -0.030 0.000 2.461 89 S HA 0.106 4.589 4.470 0.022 0.000 0.228 89 S C 1.494 176.070 174.600 -0.040 0.000 1.005 89 S CA 0.149 58.332 58.200 -0.028 0.000 0.942 89 S CB -0.060 63.126 63.200 -0.022 0.000 0.776 89 S HN 0.344 nan 8.310 nan 0.000 0.514 90 S N 2.035 117.694 115.700 -0.068 0.000 2.544 90 S HA 0.105 4.588 4.470 0.022 0.000 0.290 90 S C -0.316 174.254 174.600 -0.050 0.000 1.276 90 S CA 0.192 58.336 58.200 -0.093 0.000 1.075 90 S CB 0.035 63.122 63.200 -0.188 0.000 0.849 90 S HN 0.347 nan 8.310 nan 0.000 0.494 91 K N 4.469 124.853 120.400 -0.027 0.000 2.652 91 K HA 0.163 4.496 4.320 0.022 0.000 0.249 91 K C -1.313 175.313 176.600 0.043 0.000 0.986 91 K CA -0.739 55.558 56.287 0.018 0.000 0.867 91 K CB 0.812 33.318 32.500 0.010 0.000 1.201 91 K HN 0.712 nan 8.250 nan 0.000 0.450 92 Y N 5.694 125.978 120.300 -0.028 0.000 2.904 92 Y HA -0.039 4.524 4.550 0.021 0.000 0.336 92 Y C -1.464 174.432 175.900 -0.006 0.000 1.263 92 Y CA -0.247 57.846 58.100 -0.012 0.000 1.547 92 Y CB 0.800 39.258 38.460 -0.004 0.000 1.272 92 Y HN 0.532 nan 8.280 nan 0.000 0.596 93 P HA 0.110 nan 4.420 nan 0.000 0.261 93 P C -1.167 175.901 177.300 -0.386 0.000 1.352 93 P CA 0.276 62.752 63.100 -1.040 0.000 0.891 93 P CB -0.015 31.106 31.700 -0.964 0.000 1.383 94 N N 0.128 118.711 118.700 -0.195 0.000 3.083 94 N HA 0.148 4.901 4.740 0.022 0.000 0.260 94 N C -0.635 174.839 175.510 -0.061 0.000 1.163 94 N CA -0.274 52.717 53.050 -0.099 0.000 1.060 94 N CB -0.206 38.238 38.487 -0.072 0.000 1.345 94 N HN 0.058 nan 8.380 nan 0.000 0.515 95 c N 1.906 120.489 118.600 -0.028 0.000 2.566 95 c HA 0.616 5.199 4.570 0.022 0.000 0.393 95 c C 0.932 174.967 174.090 -0.091 0.000 1.309 95 c CA -0.790 55.514 56.329 -0.041 0.000 1.801 95 c CB -1.499 41.088 42.510 0.128 0.000 2.493 95 c HN 0.608 nan 8.230 nan 0.000 0.575 96 A N 4.008 126.665 122.820 -0.271 0.000 2.355 96 A HA 0.830 5.163 4.320 0.022 0.000 0.317 96 A C -1.309 176.035 177.584 -0.400 0.000 1.094 96 A CA -0.351 51.575 52.037 -0.186 0.000 0.764 96 A CB 0.662 19.606 19.000 -0.093 0.000 1.230 96 A HN 0.802 nan 8.150 nan 0.000 0.448 97 Y N 0.656 120.977 120.300 0.035 0.000 2.499 97 Y HA 0.550 5.111 4.550 0.020 0.000 0.347 97 Y C 0.231 176.161 175.900 0.050 0.000 0.987 97 Y CA -0.851 57.277 58.100 0.047 0.000 1.044 97 Y CB 2.153 40.650 38.460 0.062 0.000 1.245 97 Y HN 0.672 nan 8.280 nan 0.000 0.461 98 K N 1.298 121.818 120.400 0.199 0.000 2.258 98 K HA 0.357 4.690 4.320 0.022 0.000 0.284 98 K C -0.883 175.821 176.600 0.173 0.000 1.051 98 K CA -0.077 56.297 56.287 0.145 0.000 0.923 98 K CB 0.640 33.198 32.500 0.096 0.000 1.046 98 K HN 0.617 nan 8.250 nan 0.000 0.474 99 T N 4.252 118.898 114.554 0.154 0.000 2.743 99 T HA 0.301 4.664 4.350 0.022 0.000 0.293 99 T C -0.755 174.006 174.700 0.102 0.000 0.945 99 T CA -0.405 61.790 62.100 0.157 0.000 1.030 99 T CB 0.851 69.824 68.868 0.175 0.000 0.912 99 T HN 0.612 nan 8.240 nan 0.000 0.483 100 T N 4.575 119.185 114.554 0.093 0.000 2.809 100 T HA 0.309 4.672 4.350 0.022 0.000 0.284 100 T C -0.122 174.607 174.700 0.047 0.000 0.992 100 T CA -0.793 61.343 62.100 0.059 0.000 0.957 100 T CB 1.257 70.159 68.868 0.055 0.000 0.942 100 T HN 0.488 nan 8.240 nan 0.000 0.439 101 Q N 1.994 121.806 119.800 0.019 0.000 2.296 101 Q HA 0.550 4.903 4.340 0.022 0.000 0.262 101 Q C -0.152 175.859 176.000 0.019 0.000 0.981 101 Q CA -0.551 55.257 55.803 0.008 0.000 0.905 101 Q CB 1.392 30.112 28.738 -0.030 0.000 1.186 101 Q HN 0.565 nan 8.270 nan 0.000 0.399 102 V N 0.677 120.610 119.914 0.032 0.000 3.007 102 V HA 0.485 4.618 4.120 0.022 0.000 0.311 102 V C -1.450 174.657 176.094 0.023 0.000 1.120 102 V CA -0.724 61.593 62.300 0.027 0.000 0.980 102 V CB 2.476 34.319 31.823 0.034 0.000 1.033 102 V HN 0.819 nan 8.190 nan 0.000 0.429 103 E N 3.824 124.027 120.200 0.005 0.000 2.207 103 E HA 0.563 4.926 4.350 0.022 0.000 0.250 103 E C -1.047 175.525 176.600 -0.047 0.000 0.890 103 E CA -0.517 55.871 56.400 -0.019 0.000 0.749 103 E CB 1.760 31.443 29.700 -0.029 0.000 1.193 103 E HN 0.670 nan 8.360 nan 0.000 0.423 104 K N 1.130 121.501 120.400 -0.048 0.000 2.480 104 K HA 0.392 4.725 4.320 0.022 0.000 0.258 104 K C -0.710 175.822 176.600 -0.112 0.000 0.990 104 K CA -0.972 55.279 56.287 -0.060 0.000 0.857 104 K CB 1.697 34.230 32.500 0.055 0.000 1.384 104 K HN 0.445 nan 8.250 nan 0.000 0.446 105 H N 1.656 120.749 119.070 0.039 0.000 2.732 105 H HA 0.157 4.719 4.556 0.010 0.000 0.351 105 H C 0.184 175.528 175.328 0.026 0.000 1.090 105 H CA 0.050 56.115 56.048 0.027 0.000 1.431 105 H CB 0.511 30.280 29.762 0.010 0.000 1.447 105 H HN 0.474 nan 8.280 nan 0.000 0.582 106 I N 0.340 120.978 120.570 0.113 0.000 2.498 106 I HA 0.479 4.662 4.170 0.022 0.000 0.301 106 I C -0.500 175.533 176.117 -0.140 0.000 0.984 106 I CA -0.818 60.470 61.300 -0.020 0.000 1.204 106 I CB 1.256 39.281 38.000 0.041 0.000 1.362 106 I HN 0.343 nan 8.210 nan 0.000 0.471 107 I N 6.553 126.911 120.570 -0.353 0.000 2.389 107 I HA 0.472 4.655 4.170 0.022 0.000 0.288 107 I C -0.339 175.503 176.117 -0.459 0.000 0.999 107 I CA -0.931 60.202 61.300 -0.278 0.000 1.129 107 I CB 1.870 39.755 38.000 -0.191 0.000 1.288 107 I HN 0.565 nan 8.210 nan 0.000 0.444 108 V N 2.729 122.504 119.914 -0.232 0.000 2.914 108 V HA 0.908 5.041 4.120 0.022 0.000 0.314 108 V C -0.022 176.092 176.094 0.033 0.000 1.084 108 V CA -0.764 61.430 62.300 -0.177 0.000 0.963 108 V CB 1.703 33.461 31.823 -0.109 0.000 1.025 108 V HN 0.749 nan 8.190 nan 0.000 0.432 109 A N 2.089 124.978 122.820 0.115 0.000 2.331 109 A HA 0.723 5.056 4.320 0.022 0.000 0.283 109 A C -0.011 177.663 177.584 0.150 0.000 1.142 109 A CA -0.283 51.856 52.037 0.170 0.000 0.812 109 A CB 0.286 19.401 19.000 0.192 0.000 1.074 109 A HN 1.151 nan 8.150 nan 0.000 0.497 110 c N 1.277 119.985 118.600 0.180 0.000 2.435 110 c HA 0.969 5.552 4.570 0.022 0.000 0.333 110 c C 0.807 174.947 174.090 0.083 0.000 1.202 110 c CA 0.098 56.488 56.329 0.101 0.000 1.830 110 c CB 1.046 43.568 42.510 0.019 0.000 2.326 110 c HN 1.223 nan 8.230 nan 0.000 0.507 111 G N 0.274 109.099 108.800 0.043 0.000 2.623 111 G HA2 0.795 4.768 3.960 0.022 0.000 0.290 111 G HA3 0.795 4.768 3.960 0.022 0.000 0.290 111 G C -0.563 174.347 174.900 0.016 0.000 1.437 111 G CA 0.447 45.567 45.100 0.033 0.000 0.798 111 G HN 1.823 nan 8.290 nan 0.000 0.488 112 G N -0.453 108.355 108.800 0.013 0.000 2.712 112 G HA2 0.287 4.260 3.960 0.022 0.000 0.683 112 G HA3 0.287 4.260 3.960 0.022 0.000 0.683 112 G C -1.095 173.806 174.900 0.001 0.000 1.320 112 G CA -0.468 44.636 45.100 0.007 0.000 0.847 112 G HN 0.862 nan 8.290 nan 0.000 0.553 113 K N 1.593 121.993 120.400 -0.001 0.000 2.656 113 K HA 0.391 4.724 4.320 0.022 0.000 0.241 113 K C -1.841 174.756 176.600 -0.005 0.000 0.967 113 K CA -1.123 55.161 56.287 -0.005 0.000 0.946 113 K CB 1.875 34.373 32.500 -0.002 0.000 1.164 113 K HN 0.739 nan 8.250 nan 0.000 0.459 114 P HA 0.122 nan 4.420 nan 0.000 0.272 114 P C -0.194 177.093 177.300 -0.022 0.000 1.223 114 P CA -0.361 62.728 63.100 -0.018 0.000 0.784 114 P CB 0.839 32.527 31.700 -0.020 0.000 0.923 115 S N 0.778 116.456 115.700 -0.037 0.000 2.465 115 S HA 0.360 4.843 4.470 0.022 0.000 0.280 115 S C 0.091 174.654 174.600 -0.062 0.000 1.232 115 S CA -0.624 57.548 58.200 -0.048 0.000 1.066 115 S CB -0.935 62.220 63.200 -0.075 0.000 0.929 115 S HN 0.404 nan 8.310 nan 0.000 0.494 116 V N 3.197 123.090 119.914 -0.034 0.000 3.040 116 V HA 0.773 4.906 4.120 0.022 0.000 0.312 116 V C -3.002 173.089 176.094 -0.004 0.000 1.115 116 V CA -3.037 59.247 62.300 -0.026 0.000 0.998 116 V CB 1.246 33.064 31.823 -0.009 0.000 1.042 116 V HN 0.550 nan 8.190 nan 0.000 0.433 117 P HA 0.235 nan 4.420 nan 0.000 0.267 117 P C 0.539 177.870 177.300 0.052 0.000 1.205 117 P CA 0.321 63.440 63.100 0.032 0.000 0.765 117 P CB 0.956 32.676 31.700 0.034 0.000 0.828 118 V N 0.078 120.040 119.914 0.079 0.000 3.604 118 V HA 0.358 4.491 4.120 0.022 0.000 0.277 118 V C 0.140 176.328 176.094 0.158 0.000 1.399 118 V CA 0.387 62.743 62.300 0.094 0.000 1.034 118 V CB -0.841 31.027 31.823 0.075 0.000 0.824 118 V HN 0.606 nan 8.190 nan 0.000 0.439 119 H N -0.527 118.567 119.070 0.041 0.000 3.085 119 H HA 0.576 5.146 4.556 0.022 0.000 0.356 119 H C -2.041 173.328 175.328 0.069 0.000 1.178 119 H CA -0.821 55.259 56.048 0.053 0.000 1.214 119 H CB 1.896 31.675 29.762 0.030 0.000 1.881 119 H HN 0.110 nan 8.280 nan 0.000 0.538 120 F N 4.307 123.888 119.950 -0.616 0.000 2.405 120 F HA 0.239 4.775 4.527 0.016 0.000 0.355 120 F C 0.414 175.754 175.800 -0.767 0.000 1.121 120 F CA -0.190 57.510 58.000 -0.500 0.000 1.112 120 F CB 1.190 40.003 39.000 -0.312 0.000 1.126 120 F HN 0.807 nan 8.300 nan 0.000 0.481 121 D N 3.464 123.450 120.400 -0.691 0.000 2.269 121 D HA 0.391 5.044 4.640 0.022 0.000 0.220 121 D C -0.414 175.822 176.300 -0.107 0.000 0.962 121 D CA 1.106 54.956 54.000 -0.249 0.000 0.884 121 D CB 0.478 41.242 40.800 -0.060 0.000 1.023 121 D HN 0.590 nan 8.370 nan 0.000 0.484 122 A N -1.023 121.637 122.820 -0.267 0.000 2.586 122 A HA 0.568 4.901 4.320 0.022 0.000 0.291 122 A C -1.368 176.220 177.584 0.007 0.000 1.062 122 A CA -0.398 51.637 52.037 -0.003 0.000 0.666 122 A CB 0.944 19.941 19.000 -0.006 0.000 1.281 122 A HN 0.130 nan 8.150 nan 0.000 0.421 123 S N -0.093 115.722 115.700 0.192 0.000 2.482 123 S HA 0.841 5.324 4.470 0.022 0.000 0.303 123 S C -0.541 174.130 174.600 0.118 0.000 1.091 123 S CA -0.402 57.908 58.200 0.182 0.000 1.057 123 S CB 1.345 64.694 63.200 0.248 0.000 1.031 123 S HN 2.175 nan 8.310 nan 0.000 0.485 124 V N 0.000 119.988 119.914 0.123 0.000 2.409 124 V HA 0.000 4.133 4.120 0.022 0.000 0.244 124 V CA 0.000 62.368 62.300 0.113 0.000 1.235 124 V CB 0.000 31.855 31.823 0.054 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556