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 3bcp_1_C DATA FIRST_RESID 1 DATA SEQUENCE KESAAAKFER QHMDSGNSAS SSSNYcNQMM XXRKMTQGKc 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 0.000 176.606 176.600 0.011 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.505 32.500 0.008 0.000 1.064 2 E N 2.123 122.330 120.200 0.012 0.000 2.366 2 E HA 0.083 4.434 4.350 0.002 0.000 0.266 2 E C -0.043 176.570 176.600 0.022 0.000 1.015 2 E CA 0.084 56.494 56.400 0.016 0.000 0.906 2 E CB 0.670 30.379 29.700 0.015 0.000 0.979 2 E HN 0.489 nan 8.360 nan 0.000 0.443 3 S N 3.497 119.212 115.700 0.025 0.000 2.572 3 S HA 0.180 4.651 4.470 0.002 0.000 0.279 3 S C 1.163 175.789 174.600 0.043 0.000 1.341 3 S CA -0.018 58.199 58.200 0.028 0.000 1.043 3 S CB 1.568 64.783 63.200 0.025 0.000 0.887 3 S HN 0.649 nan 8.310 nan 0.000 0.516 4 A N 3.702 126.548 122.820 0.043 0.000 1.940 4 A HA 0.101 4.422 4.320 0.002 0.000 0.219 4 A C 2.427 180.069 177.584 0.097 0.000 1.176 4 A CA 1.953 54.029 52.037 0.065 0.000 0.631 4 A CB -1.630 17.399 19.000 0.049 0.000 0.814 4 A HN 1.409 nan 8.150 nan 0.000 0.446 5 A N -0.138 122.720 122.820 0.064 0.000 1.873 5 A HA 0.175 4.496 4.320 0.002 0.000 0.215 5 A C 2.527 180.194 177.584 0.138 0.000 1.186 5 A CA 2.073 54.151 52.037 0.068 0.000 0.616 5 A CB -1.095 17.913 19.000 0.014 0.000 0.823 5 A HN 1.106 nan 8.150 nan 0.000 0.442 6 A N -0.411 122.466 122.820 0.094 0.000 1.972 6 A HA -0.175 4.146 4.320 0.002 0.000 0.219 6 A C 2.135 179.779 177.584 0.100 0.000 1.169 6 A CA 1.935 54.025 52.037 0.088 0.000 0.635 6 A CB -0.443 18.587 19.000 0.051 0.000 0.810 6 A HN 0.523 nan 8.150 nan 0.000 0.446 7 K N -1.514 118.948 120.400 0.103 0.000 2.211 7 K HA -0.139 4.182 4.320 0.002 0.000 0.203 7 K C 1.710 178.379 176.600 0.116 0.000 1.050 7 K CA 1.413 57.748 56.287 0.080 0.000 0.945 7 K CB -0.265 32.281 32.500 0.077 0.000 0.732 7 K HN 0.481 nan 8.250 nan 0.000 0.451 8 F N 2.110 122.092 119.950 0.054 0.000 2.163 8 F HA -0.081 4.447 4.527 0.002 0.000 0.297 8 F C 1.846 177.705 175.800 0.098 0.000 1.094 8 F CA 1.333 59.417 58.000 0.140 0.000 1.290 8 F CB 0.105 39.183 39.000 0.131 0.000 1.017 8 F HN 0.069 nan 8.300 nan 0.000 0.483 9 E N 0.193 120.561 120.200 0.279 0.000 2.031 9 E HA -0.264 4.087 4.350 0.002 0.000 0.193 9 E C 2.337 178.923 176.600 -0.023 0.000 0.994 9 E CA 1.226 57.711 56.400 0.142 0.000 0.800 9 E CB -0.415 29.371 29.700 0.144 0.000 0.752 9 E HN 0.360 nan 8.360 nan 0.000 0.447 10 R N 0.958 121.440 120.500 -0.029 0.000 2.105 10 R HA -0.204 4.137 4.340 0.002 0.000 0.239 10 R C 2.043 178.238 176.300 -0.174 0.000 1.135 10 R CA 1.657 57.711 56.100 -0.076 0.000 0.967 10 R CB 0.059 30.328 30.300 -0.051 0.000 0.861 10 R HN 0.235 nan 8.270 nan 0.000 0.442 11 Q N -1.912 117.704 119.800 -0.306 0.000 2.376 11 Q HA -0.011 4.330 4.340 0.002 0.000 0.206 11 Q C 0.728 176.207 176.000 -0.869 0.000 0.921 11 Q CA 0.615 56.064 55.803 -0.590 0.000 0.911 11 Q CB 0.653 28.934 28.738 -0.761 0.000 1.032 11 Q HN 0.559 nan 8.270 nan 0.000 0.510 12 H N -1.940 116.907 119.070 -0.372 0.000 3.233 12 H HA 0.255 4.812 4.556 0.002 0.000 0.263 12 H C -0.055 175.104 175.328 -0.280 0.000 1.168 12 H CA -0.026 55.765 56.048 -0.430 0.000 1.159 12 H CB 0.966 30.214 29.762 -0.857 0.000 1.593 12 H HN 0.085 nan 8.280 nan 0.000 0.580 13 M N 1.593 121.130 119.600 -0.104 0.000 2.180 13 M HA 0.259 4.740 4.480 0.002 0.000 0.350 13 M C -0.647 175.645 176.300 -0.013 0.000 1.125 13 M CA -0.202 55.091 55.300 -0.011 0.000 1.031 13 M CB 1.562 34.195 32.600 0.056 0.000 1.623 13 M HN 0.022 nan 8.290 nan 0.000 0.451 14 D N 1.309 121.710 120.400 0.001 0.000 2.474 14 D HA 0.208 4.849 4.640 0.002 0.000 0.234 14 D C -0.591 175.714 176.300 0.008 0.000 1.323 14 D CA -0.069 53.930 54.000 -0.002 0.000 0.915 14 D CB 0.767 41.558 40.800 -0.015 0.000 1.487 14 D HN 0.416 nan 8.370 nan 0.000 0.524 15 S N 0.927 116.636 115.700 0.015 0.000 2.743 15 S HA 0.291 4.762 4.470 0.002 0.000 0.230 15 S C 1.478 176.085 174.600 0.013 0.000 0.950 15 S CA 0.106 58.317 58.200 0.018 0.000 0.976 15 S CB 0.600 63.815 63.200 0.024 0.000 0.779 15 S HN 0.522 nan 8.310 nan 0.000 0.487 16 G N 1.337 110.141 108.800 0.008 0.000 3.324 16 G HA2 0.167 4.128 3.960 0.002 0.000 0.251 16 G HA3 0.167 4.128 3.960 0.002 0.000 0.251 16 G C 0.157 175.060 174.900 0.005 0.000 1.072 16 G CA -0.543 44.561 45.100 0.006 0.000 0.787 16 G HN 0.375 nan 8.290 nan 0.000 0.537 17 N N 0.090 118.793 118.700 0.005 0.000 4.537 17 N HA -0.222 4.519 4.740 0.002 0.000 0.338 17 N C 0.889 176.398 175.510 -0.003 0.000 1.583 17 N CA 1.138 54.189 53.050 0.003 0.000 3.021 17 N CB -0.459 38.032 38.487 0.006 0.000 0.364 17 N HN 0.308 nan 8.380 nan 0.000 0.867 18 S N 0.666 116.362 115.700 -0.006 0.000 2.618 18 S HA 0.499 4.970 4.470 0.002 0.000 0.242 18 S C 0.769 175.359 174.600 -0.016 0.000 0.972 18 S CA 0.601 58.793 58.200 -0.013 0.000 1.004 18 S CB 0.056 63.247 63.200 -0.015 0.000 0.778 18 S HN 0.757 nan 8.310 nan 0.000 0.459 19 A N 0.743 123.557 122.820 -0.010 0.000 2.551 19 A HA 0.382 4.703 4.320 0.002 0.000 0.252 19 A C 1.831 179.413 177.584 -0.003 0.000 1.199 19 A CA 0.493 52.523 52.037 -0.012 0.000 0.972 19 A CB -0.406 18.590 19.000 -0.006 0.000 1.153 19 A HN 0.709 nan 8.150 nan 0.000 0.559 20 S N 0.797 116.498 115.700 0.001 0.000 2.406 20 S HA -0.158 4.313 4.470 0.002 0.000 0.228 20 S C 2.120 176.724 174.600 0.007 0.000 1.020 20 S CA 1.773 59.978 58.200 0.009 0.000 0.965 20 S CB -0.773 62.431 63.200 0.008 0.000 0.798 20 S HN 1.071 nan 8.310 nan 0.000 0.488 21 S N 1.907 117.605 115.700 -0.003 0.000 2.462 21 S HA -0.111 4.360 4.470 0.002 0.000 0.243 21 S C 1.657 176.256 174.600 -0.002 0.000 1.003 21 S CA 1.445 59.642 58.200 -0.006 0.000 0.970 21 S CB -0.836 62.354 63.200 -0.017 0.000 0.762 21 S HN 0.917 nan 8.310 nan 0.000 0.510 22 S N 0.279 115.978 115.700 -0.001 0.000 2.663 22 S HA 0.247 4.718 4.470 0.002 0.000 0.243 22 S C 1.367 176.000 174.600 0.056 0.000 1.009 22 S CA 0.254 58.461 58.200 0.011 0.000 0.988 22 S CB -0.062 63.103 63.200 -0.058 0.000 0.896 22 S HN 0.621 nan 8.310 nan 0.000 0.502 23 S N 1.774 117.504 115.700 0.050 0.000 2.469 23 S HA 0.042 4.513 4.470 0.002 0.000 0.238 23 S C 1.026 175.681 174.600 0.092 0.000 0.998 23 S CA 0.672 58.913 58.200 0.068 0.000 0.957 23 S CB -0.514 62.715 63.200 0.048 0.000 0.764 23 S HN 0.514 nan 8.310 nan 0.000 0.514 24 N N 0.114 118.867 118.700 0.088 0.000 2.275 24 N HA 0.263 5.004 4.740 0.002 0.000 0.236 24 N C 0.313 175.871 175.510 0.080 0.000 1.154 24 N CA -0.221 52.873 53.050 0.074 0.000 0.866 24 N CB 0.051 38.561 38.487 0.039 0.000 1.093 24 N HN 0.612 nan 8.380 nan 0.000 0.515 25 Y N 0.427 120.715 120.300 -0.019 0.000 2.114 25 Y HA -0.136 4.415 4.550 0.001 0.000 0.284 25 Y C 2.138 178.002 175.900 -0.060 0.000 1.119 25 Y CA 1.548 59.614 58.100 -0.056 0.000 1.108 25 Y CB -0.420 38.005 38.460 -0.057 0.000 0.995 25 Y HN 0.041 nan 8.280 nan 0.000 0.491 26 c N 1.725 120.443 118.600 0.196 0.000 2.403 26 c HA -0.207 4.364 4.570 0.002 0.000 0.282 26 c C 2.512 176.523 174.090 -0.132 0.000 1.297 26 c CA 1.442 57.813 56.329 0.069 0.000 1.785 26 c CB -1.537 41.133 42.510 0.267 0.000 1.963 26 c HN 0.643 nan 8.230 nan 0.000 0.507 27 N N 0.729 119.397 118.700 -0.052 0.000 2.109 27 N HA -0.114 4.627 4.740 0.002 0.000 0.188 27 N C 1.907 177.323 175.510 -0.158 0.000 1.034 27 N CA 1.784 54.791 53.050 -0.072 0.000 0.846 27 N CB -0.542 37.956 38.487 0.019 0.000 1.010 27 N HN 0.796 nan 8.380 nan 0.000 0.425 28 Q N -0.103 119.592 119.800 -0.174 0.000 2.096 28 Q HA 0.085 4.426 4.340 0.002 0.000 0.197 28 Q C 1.778 177.618 176.000 -0.267 0.000 0.964 28 Q CA 1.257 56.947 55.803 -0.189 0.000 0.838 28 Q CB -0.379 28.260 28.738 -0.164 0.000 0.906 28 Q HN 0.090 nan 8.270 nan 0.000 0.444 29 M N -0.271 119.068 119.600 -0.435 0.000 2.213 29 M HA 0.022 4.503 4.480 0.002 0.000 0.263 29 M C 0.707 176.854 176.300 -0.255 0.000 1.062 29 M CA 0.926 55.921 55.300 -0.509 0.000 1.105 29 M CB -0.666 31.292 32.600 -1.071 0.000 1.385 29 M HN 0.382 nan 8.290 nan 0.000 0.417 34 K N -0.238 120.166 120.400 0.007 0.000 3.016 34 K HA -0.206 4.115 4.320 0.002 0.000 0.262 34 K C 0.638 177.254 176.600 0.026 0.000 1.043 34 K CA 1.127 57.424 56.287 0.017 0.000 0.761 34 K CB -1.746 30.765 32.500 0.019 0.000 1.230 34 K HN 0.351 nan 8.250 nan 0.000 0.485 35 M N 0.110 119.721 119.600 0.019 0.000 2.453 35 M HA -0.011 4.470 4.480 0.002 0.000 0.239 35 M C 0.179 176.517 176.300 0.063 0.000 1.151 35 M CA 0.570 55.888 55.300 0.029 0.000 0.989 35 M CB 0.525 33.128 32.600 0.005 0.000 1.548 35 M HN 0.180 nan 8.290 nan 0.000 0.479 36 T N -1.343 113.255 114.554 0.073 0.000 3.516 36 T HA 0.382 4.733 4.350 0.002 0.000 0.245 36 T C -0.434 174.389 174.700 0.206 0.000 1.077 36 T CA -0.702 61.483 62.100 0.141 0.000 1.222 36 T CB 0.113 69.032 68.868 0.085 0.000 1.045 36 T HN 0.062 nan 8.240 nan 0.000 0.585 37 Q N 0.449 120.365 119.800 0.192 0.000 2.340 37 Q HA 0.580 4.921 4.340 0.002 0.000 0.268 37 Q C 1.053 177.121 176.000 0.113 0.000 1.031 37 Q CA -0.276 55.648 55.803 0.201 0.000 0.804 37 Q CB 1.836 30.634 28.738 0.101 0.000 1.286 37 Q HN 0.572 nan 8.270 nan 0.000 0.448 38 G N 2.869 111.698 108.800 0.047 0.000 2.412 38 G HA2 -0.389 3.572 3.960 0.002 0.000 0.252 38 G HA3 -0.389 3.572 3.960 0.002 0.000 0.252 38 G C 0.039 174.360 174.900 -0.965 0.000 1.038 38 G CA 1.410 46.244 45.100 -0.444 0.000 0.628 38 G HN 0.581 nan 8.290 nan 0.000 0.531 39 K N -1.915 118.213 120.400 -0.453 0.000 2.672 39 K HA 0.634 4.955 4.320 0.002 0.000 0.295 39 K C -1.098 175.610 176.600 0.180 0.000 1.042 39 K CA -0.517 55.640 56.287 -0.216 0.000 0.869 39 K CB 0.489 32.898 32.500 -0.153 0.000 1.541 39 K HN 0.313 nan 8.250 nan 0.000 0.396 40 c N 1.416 120.143 118.600 0.211 0.000 2.264 40 c HA 0.416 4.987 4.570 0.002 0.000 0.324 40 c C -0.050 174.154 174.090 0.190 0.000 1.267 40 c CA -0.678 55.808 56.329 0.261 0.000 1.618 40 c CB -0.086 42.568 42.510 0.240 0.000 2.278 40 c HN 0.741 nan 8.230 nan 0.000 0.499 41 K N 5.204 125.739 120.400 0.225 0.000 2.436 41 K HA 0.056 4.377 4.320 0.002 0.000 0.282 41 K C -1.067 175.640 176.600 0.179 0.000 1.044 41 K CA -0.705 55.679 56.287 0.162 0.000 1.028 41 K CB 0.859 33.441 32.500 0.136 0.000 0.919 41 K HN 0.426 nan 8.250 nan 0.000 0.474 42 P HA -0.135 nan 4.420 nan 0.000 0.215 42 P C -0.082 177.224 177.300 0.009 0.000 1.153 42 P CA 0.838 63.932 63.100 -0.011 0.000 0.853 42 P CB 0.250 31.946 31.700 -0.006 0.000 0.788 43 V N -0.524 119.428 119.914 0.062 0.000 2.841 43 V HA 0.542 4.663 4.120 0.002 0.000 0.310 43 V C -0.674 175.450 176.094 0.050 0.000 1.090 43 V CA -0.578 61.761 62.300 0.066 0.000 0.930 43 V CB 1.919 33.767 31.823 0.041 0.000 1.014 43 V HN 0.049 nan 8.190 nan 0.000 0.425 44 N N 0.770 119.479 118.700 0.015 0.000 2.555 44 N HA 0.573 5.314 4.740 0.002 0.000 0.265 44 N C -1.257 174.093 175.510 -0.265 0.000 1.135 44 N CA -0.273 52.684 53.050 -0.154 0.000 0.925 44 N CB 2.378 40.752 38.487 -0.188 0.000 1.662 44 N HN 0.650 nan 8.380 nan 0.000 0.489 45 T N 1.854 116.083 114.554 -0.541 0.000 2.885 45 T HA 0.616 4.967 4.350 0.002 0.000 0.285 45 T C -1.254 172.974 174.700 -0.787 0.000 1.019 45 T CA -0.179 61.565 62.100 -0.593 0.000 1.010 45 T CB 0.529 68.917 68.868 -0.800 0.000 1.022 45 T HN 0.262 nan 8.240 nan 0.000 0.466 46 F N 1.119 120.891 119.950 -0.297 0.000 2.529 46 F HA 0.561 5.089 4.527 0.002 0.000 0.320 46 F C -0.314 175.223 175.800 -0.438 0.000 1.118 46 F CA -1.005 56.838 58.000 -0.262 0.000 0.915 46 F CB 1.747 40.736 39.000 -0.019 0.000 1.161 46 F HN 0.184 nan 8.300 nan 0.000 0.445 47 V N 3.529 123.363 119.914 -0.134 0.000 2.394 47 V HA 0.231 4.352 4.120 0.002 0.000 0.282 47 V C 0.240 176.249 176.094 -0.142 0.000 1.031 47 V CA -0.690 61.505 62.300 -0.175 0.000 0.881 47 V CB 1.009 32.827 31.823 -0.009 0.000 0.982 47 V HN 0.719 nan 8.190 nan 0.000 0.451 48 H N 1.589 120.698 119.070 0.064 0.000 2.517 48 H HA 0.304 4.861 4.556 0.002 0.000 0.282 48 H C 0.539 175.883 175.328 0.027 0.000 1.023 48 H CA -0.183 55.886 56.048 0.035 0.000 1.169 48 H CB 0.355 30.113 29.762 -0.006 0.000 1.454 48 H HN 0.598 nan 8.280 nan 0.000 0.556 49 E N 1.140 121.402 120.200 0.102 0.000 2.314 49 E HA 0.123 4.474 4.350 0.002 0.000 0.262 49 E C 0.597 177.238 176.600 0.068 0.000 1.093 49 E CA -0.376 56.068 56.400 0.073 0.000 0.908 49 E CB 1.242 30.973 29.700 0.052 0.000 1.091 49 E HN 0.238 nan 8.360 nan 0.000 0.425 50 S N 0.475 116.205 115.700 0.051 0.000 2.563 50 S HA -0.058 4.413 4.470 0.002 0.000 0.284 50 S C 1.162 175.788 174.600 0.043 0.000 1.331 50 S CA -0.504 57.722 58.200 0.044 0.000 1.047 50 S CB 0.464 63.683 63.200 0.031 0.000 0.859 50 S HN 0.524 nan 8.310 nan 0.000 0.514 51 L N 3.300 124.548 121.223 0.042 0.000 2.083 51 L HA 0.034 4.374 4.340 0.002 0.000 0.209 51 L C 2.600 179.486 176.870 0.028 0.000 1.083 51 L CA 2.375 57.238 54.840 0.039 0.000 0.752 51 L CB -1.560 40.521 42.059 0.036 0.000 0.899 51 L HN 0.978 nan 8.230 nan 0.000 0.433 52 A N -0.372 122.461 122.820 0.022 0.000 1.859 52 A HA -0.315 4.006 4.320 0.002 0.000 0.218 52 A C 2.078 179.669 177.584 0.012 0.000 1.209 52 A CA 2.307 54.352 52.037 0.014 0.000 0.639 52 A CB -1.172 17.836 19.000 0.012 0.000 0.835 52 A HN 0.564 nan 8.150 nan 0.000 0.450 53 D N -0.533 119.877 120.400 0.017 0.000 2.123 53 D HA -0.111 4.530 4.640 0.002 0.000 0.196 53 D C 2.061 178.372 176.300 0.019 0.000 0.992 53 D CA 1.533 55.543 54.000 0.017 0.000 0.833 53 D CB -0.524 40.290 40.800 0.024 0.000 0.954 53 D HN 0.203 nan 8.370 nan 0.000 0.455 54 V N 0.785 120.716 119.914 0.029 0.000 2.490 54 V HA -0.244 3.877 4.120 0.002 0.000 0.250 54 V C 2.428 178.531 176.094 0.014 0.000 1.061 54 V CA 1.467 63.789 62.300 0.036 0.000 1.064 54 V CB -0.346 31.510 31.823 0.055 0.000 0.670 54 V HN 0.127 nan 8.190 nan 0.000 0.461 55 K N 0.168 120.571 120.400 0.005 0.000 2.057 55 K HA -0.135 4.186 4.320 0.002 0.000 0.207 55 K C 2.197 178.769 176.600 -0.046 0.000 1.049 55 K CA 1.391 57.668 56.287 -0.017 0.000 0.931 55 K CB -0.425 32.069 32.500 -0.011 0.000 0.714 55 K HN 0.456 nan 8.250 nan 0.000 0.440 56 A N 0.378 123.179 122.820 -0.031 0.000 2.032 56 A HA -0.144 4.177 4.320 0.002 0.000 0.221 56 A C 2.124 179.669 177.584 -0.066 0.000 1.165 56 A CA 1.624 53.635 52.037 -0.042 0.000 0.645 56 A CB -0.636 18.354 19.000 -0.015 0.000 0.807 56 A HN 0.151 nan 8.150 nan 0.000 0.453 57 V N -0.876 119.006 119.914 -0.053 0.000 2.332 57 V HA -0.348 3.773 4.120 0.002 0.000 0.248 57 V C 2.503 178.471 176.094 -0.209 0.000 1.055 57 V CA 1.956 64.224 62.300 -0.054 0.000 1.038 57 V CB -1.355 30.468 31.823 0.000 0.000 0.651 57 V HN 0.702 nan 8.190 nan 0.000 0.450 58 c N 1.035 119.445 118.600 -0.317 0.000 2.393 58 c HA -0.112 4.459 4.570 0.002 0.000 0.292 58 c C 2.341 175.814 174.090 -1.029 0.000 1.347 58 c CA 1.466 57.365 56.329 -0.716 0.000 1.810 58 c CB -1.577 40.711 42.510 -0.371 0.000 1.899 58 c HN 0.755 nan 8.230 nan 0.000 0.532 59 S N -2.006 113.399 115.700 -0.491 0.000 2.711 59 S HA 0.362 4.833 4.470 0.002 0.000 0.247 59 S C -0.186 174.359 174.600 -0.092 0.000 1.079 59 S CA -0.452 57.583 58.200 -0.274 0.000 1.050 59 S CB 0.189 63.303 63.200 -0.144 0.000 0.885 59 S HN 0.656 nan 8.310 nan 0.000 0.498 60 Q N 1.295 121.071 119.800 -0.040 0.000 2.994 60 Q HA 0.453 4.794 4.340 0.002 0.000 0.189 60 Q C -0.476 175.655 176.000 0.219 0.000 1.108 60 Q CA -0.824 55.030 55.803 0.084 0.000 0.683 60 Q CB 0.440 29.217 28.738 0.066 0.000 3.959 60 Q HN 0.120 nan 8.270 nan 0.000 0.357 61 K N 2.162 122.657 120.400 0.159 0.000 2.383 61 K HA 0.077 4.398 4.320 0.002 0.000 0.286 61 K C -1.037 175.610 176.600 0.080 0.000 1.051 61 K CA 0.213 56.562 56.287 0.103 0.000 0.974 61 K CB 0.275 32.790 32.500 0.024 0.000 0.968 61 K HN 0.344 nan 8.250 nan 0.000 0.475 62 K N 2.143 122.514 120.400 -0.048 0.000 2.185 62 K HA 0.369 4.690 4.320 0.002 0.000 0.271 62 K C 0.198 176.669 176.600 -0.216 0.000 1.013 62 K CA -0.815 55.270 56.287 -0.337 0.000 0.943 62 K CB 0.987 33.258 32.500 -0.382 0.000 0.998 62 K HN 0.330 nan 8.250 nan 0.000 0.468 63 V N -2.661 117.102 119.914 -0.252 0.000 3.226 63 V HA 0.455 4.576 4.120 0.002 0.000 0.304 63 V C -0.358 175.644 176.094 -0.155 0.000 1.336 63 V CA -1.132 61.075 62.300 -0.154 0.000 1.066 63 V CB 1.495 33.251 31.823 -0.112 0.000 1.087 63 V HN 0.911 nan 8.190 nan 0.000 0.451 64 T N 0.044 114.535 114.554 -0.104 0.000 2.899 64 T HA 0.518 4.869 4.350 0.002 0.000 0.284 64 T C 0.076 174.737 174.700 -0.066 0.000 1.004 64 T CA -0.099 61.951 62.100 -0.084 0.000 1.043 64 T CB 0.738 69.570 68.868 -0.060 0.000 1.013 64 T HN 1.108 nan 8.240 nan 0.000 0.518 65 c N 3.549 122.123 118.600 -0.044 0.000 2.398 65 c HA 0.400 4.971 4.570 0.002 0.000 0.364 65 c C 1.868 175.953 174.090 -0.008 0.000 1.219 65 c CA -0.880 55.440 56.329 -0.015 0.000 2.312 65 c CB 0.654 43.180 42.510 0.027 0.000 2.428 65 c HN 1.079 nan 8.230 nan 0.000 0.564 66 K N 0.732 121.134 120.400 0.004 0.000 2.444 66 K HA -0.188 4.133 4.320 0.002 0.000 0.200 66 K C 0.679 177.282 176.600 0.005 0.000 1.045 66 K CA 1.345 57.635 56.287 0.005 0.000 0.934 66 K CB -0.216 32.294 32.500 0.018 0.000 0.756 66 K HN 0.594 nan 8.250 nan 0.000 0.477 67 D N -0.578 119.825 120.400 0.005 0.000 1.685 67 D HA 0.007 4.648 4.640 0.002 0.000 0.313 67 D C 1.608 177.900 176.300 -0.014 0.000 1.065 67 D CA 1.772 55.769 54.000 -0.006 0.000 0.879 67 D CB -0.169 40.621 40.800 -0.017 0.000 1.370 67 D HN 0.228 nan 8.370 nan 0.000 0.483 68 G N -1.891 106.897 108.800 -0.020 0.000 4.260 68 G HA2 -0.024 3.937 3.960 0.002 0.000 0.164 68 G HA3 -0.024 3.937 3.960 0.002 0.000 0.164 68 G C -0.499 174.385 174.900 -0.027 0.000 0.955 68 G CA -0.263 44.824 45.100 -0.022 0.000 0.797 68 G HN 0.136 nan 8.290 nan 0.000 0.516 69 Q N 2.623 122.406 119.800 -0.029 0.000 2.466 69 Q HA 0.257 4.598 4.340 0.002 0.000 0.242 69 Q C 0.114 176.091 176.000 -0.039 0.000 1.046 69 Q CA -0.193 55.591 55.803 -0.031 0.000 0.841 69 Q CB 1.180 29.901 28.738 -0.029 0.000 1.193 69 Q HN 0.378 nan 8.270 nan 0.000 0.508 70 T N 0.952 115.476 114.554 -0.048 0.000 2.642 70 T HA -0.051 4.300 4.350 0.002 0.000 0.258 70 T C 0.555 175.205 174.700 -0.084 0.000 1.022 70 T CA 0.283 62.339 62.100 -0.073 0.000 1.266 70 T CB -0.295 68.526 68.868 -0.078 0.000 0.987 70 T HN 0.650 nan 8.240 nan 0.000 0.518 71 N N 2.894 121.539 118.700 -0.091 0.000 2.423 71 N HA 0.073 4.814 4.740 0.002 0.000 0.262 71 N C -1.003 174.462 175.510 -0.076 0.000 1.467 71 N CA -0.518 52.486 53.050 -0.077 0.000 0.847 71 N CB -0.111 38.371 38.487 -0.009 0.000 1.394 71 N HN 0.521 nan 8.380 nan 0.000 0.495 72 c N 0.500 118.990 118.600 -0.184 0.000 2.595 72 c HA 0.706 5.277 4.570 0.002 0.000 0.338 72 c C -1.006 172.873 174.090 -0.351 0.000 1.219 72 c CA -0.257 55.993 56.329 -0.131 0.000 1.811 72 c CB 0.631 43.097 42.510 -0.073 0.000 2.313 72 c HN 0.371 nan 8.230 nan 0.000 0.499 73 Y N 0.599 120.873 120.300 -0.043 0.000 2.442 73 Y HA 0.521 5.071 4.550 0.001 0.000 0.344 73 Y C -0.050 175.814 175.900 -0.060 0.000 0.976 73 Y CA -0.434 57.641 58.100 -0.042 0.000 1.040 73 Y CB 1.319 39.763 38.460 -0.025 0.000 1.228 73 Y HN 0.635 nan 8.280 nan 0.000 0.451 74 Q N 1.990 121.847 119.800 0.094 0.000 2.282 74 Q HA 0.536 4.876 4.340 0.002 0.000 0.260 74 Q C -0.660 175.381 176.000 0.068 0.000 0.964 74 Q CA -0.887 54.936 55.803 0.034 0.000 0.880 74 Q CB 1.284 30.007 28.738 -0.026 0.000 1.286 74 Q HN 0.787 nan 8.270 nan 0.000 0.445 75 S N 2.477 118.229 115.700 0.086 0.000 2.560 75 S HA 0.028 4.499 4.470 0.002 0.000 0.284 75 S C 0.715 175.401 174.600 0.144 0.000 1.327 75 S CA -0.322 57.948 58.200 0.116 0.000 1.055 75 S CB 1.297 64.577 63.200 0.133 0.000 0.868 75 S HN 0.858 nan 8.310 nan 0.000 0.506 76 K N 2.474 122.942 120.400 0.112 0.000 2.002 76 K HA -0.079 4.242 4.320 0.002 0.000 0.209 76 K C 0.767 177.488 176.600 0.202 0.000 1.048 76 K CA 1.634 57.979 56.287 0.098 0.000 0.930 76 K CB -0.507 32.032 32.500 0.065 0.000 0.714 76 K HN 0.834 nan 8.250 nan 0.000 0.438 77 S N -0.180 115.640 115.700 0.201 0.000 2.482 77 S HA 0.381 4.852 4.470 0.002 0.000 0.303 77 S C -0.088 174.526 174.600 0.023 0.000 1.091 77 S CA -0.428 57.872 58.200 0.168 0.000 1.057 77 S CB 1.062 64.305 63.200 0.071 0.000 1.031 77 S HN 0.442 nan 8.310 nan 0.000 0.485 78 T N 1.366 115.700 114.554 -0.366 0.000 2.716 78 T HA 0.347 4.698 4.350 0.002 0.000 0.335 78 T C 0.051 174.666 174.700 -0.141 0.000 1.081 78 T CA -0.043 61.783 62.100 -0.456 0.000 1.073 78 T CB -0.316 68.235 68.868 -0.529 0.000 0.993 78 T HN 0.763 nan 8.240 nan 0.000 0.547 79 M N 0.707 120.256 119.600 -0.086 0.000 2.531 79 M HA 0.440 4.921 4.480 0.002 0.000 0.286 79 M C -0.714 175.579 176.300 -0.012 0.000 1.232 79 M CA -1.131 54.155 55.300 -0.022 0.000 0.877 79 M CB 2.616 35.224 32.600 0.013 0.000 1.726 79 M HN 0.611 nan 8.290 nan 0.000 0.463 80 R N 1.863 122.372 120.500 0.015 0.000 2.449 80 R HA 0.591 4.932 4.340 0.002 0.000 0.296 80 R C -0.720 175.578 176.300 -0.003 0.000 1.047 80 R CA -0.044 56.080 56.100 0.040 0.000 1.018 80 R CB -0.729 29.629 30.300 0.096 0.000 0.962 80 R HN 0.659 nan 8.270 nan 0.000 0.428 81 I N -2.993 117.556 120.570 -0.035 0.000 3.095 81 I HA 0.623 4.794 4.170 0.002 0.000 0.310 81 I C -0.831 175.230 176.117 -0.094 0.000 1.196 81 I CA -0.829 60.361 61.300 -0.182 0.000 0.985 81 I CB 2.972 40.923 38.000 -0.082 0.000 1.250 81 I HN 0.350 nan 8.210 nan 0.000 0.446 82 T N 1.669 116.159 114.554 -0.106 0.000 2.829 82 T HA 0.395 4.746 4.350 0.002 0.000 0.280 82 T C -1.281 173.487 174.700 0.113 0.000 0.999 82 T CA -0.111 62.041 62.100 0.087 0.000 0.983 82 T CB 1.248 70.250 68.868 0.223 0.000 0.968 82 T HN 0.715 nan 8.240 nan 0.000 0.446 83 D N 1.093 121.560 120.400 0.111 0.000 2.193 83 D HA 0.521 5.162 4.640 0.002 0.000 0.244 83 D C -0.884 175.519 176.300 0.170 0.000 1.064 83 D CA -0.188 53.872 54.000 0.101 0.000 0.845 83 D CB 0.650 41.494 40.800 0.074 0.000 1.148 83 D HN 0.479 nan 8.370 nan 0.000 0.464 84 c N 3.641 122.350 118.600 0.181 0.000 2.408 84 c HA 0.680 5.251 4.570 0.002 0.000 0.321 84 c C -0.098 174.137 174.090 0.242 0.000 1.245 84 c CA -0.749 55.753 56.329 0.289 0.000 1.523 84 c CB 0.646 43.369 42.510 0.355 0.000 2.178 84 c HN 0.595 nan 8.230 nan 0.000 0.488 85 R N 1.458 122.076 120.500 0.197 0.000 2.538 85 R HA 0.334 4.675 4.340 0.002 0.000 0.292 85 R C -0.691 175.494 176.300 -0.190 0.000 1.008 85 R CA -0.415 55.698 56.100 0.021 0.000 0.896 85 R CB 1.410 31.723 30.300 0.021 0.000 1.187 85 R HN 0.890 nan 8.270 nan 0.000 0.440 86 E N 1.933 121.879 120.200 -0.422 0.000 2.465 86 E HA -0.036 4.315 4.350 0.002 0.000 0.260 86 E C -0.344 176.092 176.600 -0.273 0.000 0.980 86 E CA 0.122 56.152 56.400 -0.618 0.000 0.927 86 E CB 0.690 30.121 29.700 -0.449 0.000 0.934 86 E HN 0.545 nan 8.360 nan 0.000 0.459 87 T N 1.642 116.068 114.554 -0.213 0.000 2.918 87 T HA 0.201 4.552 4.350 0.002 0.000 0.302 87 T C 1.383 176.040 174.700 -0.072 0.000 1.045 87 T CA -0.329 61.718 62.100 -0.088 0.000 1.114 87 T CB 1.503 70.348 68.868 -0.038 0.000 0.965 87 T HN 0.553 nan 8.240 nan 0.000 0.540 88 G N 1.333 110.108 108.800 -0.041 0.000 2.475 88 G HA2 -0.213 3.748 3.960 0.002 0.000 0.220 88 G HA3 -0.213 3.748 3.960 0.002 0.000 0.220 88 G C 1.406 176.292 174.900 -0.023 0.000 1.125 88 G CA 0.843 45.925 45.100 -0.029 0.000 0.755 88 G HN 1.026 nan 8.290 nan 0.000 0.565 89 S N -0.506 115.183 115.700 -0.018 0.000 2.597 89 S HA 0.395 4.866 4.470 0.002 0.000 0.224 89 S C 0.819 175.414 174.600 -0.009 0.000 0.955 89 S CA 0.208 58.402 58.200 -0.010 0.000 0.933 89 S CB 0.336 63.534 63.200 -0.003 0.000 0.788 89 S HN 0.358 nan 8.310 nan 0.000 0.488 90 S N 1.660 117.346 115.700 -0.023 0.000 2.584 90 S HA 0.647 5.118 4.470 0.002 0.000 0.273 90 S C -0.607 173.995 174.600 0.002 0.000 1.311 90 S CA -0.270 57.920 58.200 -0.018 0.000 1.034 90 S CB 0.603 63.767 63.200 -0.061 0.000 0.939 90 S HN 0.207 nan 8.310 nan 0.000 0.513 91 K N 2.261 122.677 120.400 0.026 0.000 2.570 91 K HA 0.193 4.514 4.320 0.002 0.000 0.256 91 K C -1.687 174.964 176.600 0.085 0.000 0.939 91 K CA -0.596 55.727 56.287 0.060 0.000 0.833 91 K CB 0.816 33.344 32.500 0.046 0.000 1.318 91 K HN 0.804 nan 8.250 nan 0.000 0.433 92 Y N 4.478 124.790 120.300 0.020 0.000 2.805 92 Y HA 0.017 4.568 4.550 0.002 0.000 0.337 92 Y C -1.124 174.788 175.900 0.021 0.000 1.252 92 Y CA -0.105 58.011 58.100 0.027 0.000 1.515 92 Y CB 0.686 39.160 38.460 0.025 0.000 1.305 92 Y HN 0.341 nan 8.280 nan 0.000 0.600 93 P HA 0.223 nan 4.420 nan 0.000 0.231 93 P C -1.512 175.515 177.300 -0.456 0.000 1.833 93 P CA -0.022 62.377 63.100 -1.169 0.000 1.023 93 P CB -0.118 30.894 31.700 -1.148 0.000 1.643 94 N N -0.180 118.397 118.700 -0.206 0.000 2.790 94 N HA 0.153 4.894 4.740 0.002 0.000 0.256 94 N C -0.763 174.750 175.510 0.004 0.000 1.409 94 N CA -0.253 52.747 53.050 -0.082 0.000 0.799 94 N CB 0.027 38.480 38.487 -0.057 0.000 1.170 94 N HN 0.103 nan 8.380 nan 0.000 0.507 95 c N 0.973 119.610 118.600 0.061 0.000 2.644 95 c HA 0.739 5.310 4.570 0.002 0.000 0.417 95 c C 0.989 175.205 174.090 0.210 0.000 1.304 95 c CA -0.802 55.635 56.329 0.180 0.000 2.035 95 c CB -0.808 41.933 42.510 0.385 0.000 2.673 95 c HN 0.642 nan 8.230 nan 0.000 0.602 96 A N 2.606 125.516 122.820 0.151 0.000 2.359 96 A HA 0.783 5.104 4.320 0.002 0.000 0.303 96 A C -1.364 176.280 177.584 0.101 0.000 1.066 96 A CA -0.337 51.793 52.037 0.155 0.000 0.730 96 A CB 0.600 19.632 19.000 0.052 0.000 1.211 96 A HN 0.766 nan 8.150 nan 0.000 0.439 97 Y N 0.556 120.878 120.300 0.036 0.000 2.562 97 Y HA 0.629 5.180 4.550 0.002 0.000 0.343 97 Y C 0.322 176.254 175.900 0.055 0.000 1.025 97 Y CA -0.882 57.247 58.100 0.050 0.000 1.082 97 Y CB 2.131 40.629 38.460 0.064 0.000 1.264 97 Y HN 0.708 nan 8.280 nan 0.000 0.478 98 K N 0.382 120.891 120.400 0.181 0.000 2.164 98 K HA 0.592 4.913 4.320 0.002 0.000 0.258 98 K C -1.138 175.564 176.600 0.171 0.000 0.951 98 K CA -0.383 55.983 56.287 0.131 0.000 0.844 98 K CB 0.993 33.536 32.500 0.072 0.000 1.099 98 K HN 0.690 nan 8.250 nan 0.000 0.435 99 T N 2.792 117.434 114.554 0.147 0.000 2.779 99 T HA 0.337 4.688 4.350 0.002 0.000 0.280 99 T C -1.178 173.582 174.700 0.101 0.000 0.987 99 T CA -0.630 61.565 62.100 0.158 0.000 0.966 99 T CB 1.300 70.271 68.868 0.172 0.000 0.933 99 T HN 0.633 nan 8.240 nan 0.000 0.442 100 T N 3.328 117.941 114.554 0.098 0.000 2.847 100 T HA 0.399 4.750 4.350 0.002 0.000 0.291 100 T C -0.383 174.346 174.700 0.048 0.000 0.998 100 T CA -0.860 61.277 62.100 0.062 0.000 0.967 100 T CB 1.283 70.186 68.868 0.059 0.000 0.954 100 T HN 0.438 nan 8.240 nan 0.000 0.441 101 Q N 2.288 122.102 119.800 0.024 0.000 2.296 101 Q HA 0.618 4.959 4.340 0.002 0.000 0.257 101 Q C 0.199 176.210 176.000 0.019 0.000 0.942 101 Q CA -0.616 55.196 55.803 0.016 0.000 0.939 101 Q CB 1.300 30.030 28.738 -0.014 0.000 1.198 101 Q HN 0.731 nan 8.270 nan 0.000 0.429 102 V N -0.922 119.006 119.914 0.023 0.000 3.084 102 V HA 0.619 4.740 4.120 0.002 0.000 0.311 102 V C -1.008 175.091 176.094 0.008 0.000 1.311 102 V CA -0.908 61.401 62.300 0.016 0.000 1.062 102 V CB 2.540 34.376 31.823 0.022 0.000 1.113 102 V HN 0.653 nan 8.190 nan 0.000 0.468 103 E N 0.790 120.987 120.200 -0.005 0.000 2.432 103 E HA 0.502 4.853 4.350 0.002 0.000 0.272 103 E C -1.543 175.022 176.600 -0.059 0.000 0.937 103 E CA -0.474 55.909 56.400 -0.029 0.000 0.812 103 E CB 1.923 31.602 29.700 -0.034 0.000 1.377 103 E HN 0.761 nan 8.360 nan 0.000 0.399 104 K N 1.309 121.670 120.400 -0.065 0.000 2.469 104 K HA 0.480 4.801 4.320 0.002 0.000 0.268 104 K C -0.353 176.166 176.600 -0.135 0.000 1.027 104 K CA -1.044 55.188 56.287 -0.092 0.000 0.893 104 K CB 1.652 34.163 32.500 0.018 0.000 1.460 104 K HN 0.367 nan 8.250 nan 0.000 0.449 105 H N 0.959 120.045 119.070 0.026 0.000 2.615 105 H HA 0.279 4.836 4.556 0.002 0.000 0.363 105 H C 0.169 175.505 175.328 0.014 0.000 1.148 105 H CA 0.012 56.071 56.048 0.018 0.000 1.401 105 H CB 0.778 30.543 29.762 0.005 0.000 1.461 105 H HN 0.477 nan 8.280 nan 0.000 0.588 106 I N -0.450 120.186 120.570 0.110 0.000 2.910 106 I HA 0.548 4.719 4.170 0.002 0.000 0.310 106 I C -0.530 175.517 176.117 -0.117 0.000 1.043 106 I CA -1.023 60.277 61.300 0.000 0.000 1.053 106 I CB 1.882 39.944 38.000 0.104 0.000 1.242 106 I HN 0.285 nan 8.210 nan 0.000 0.452 107 I N 4.073 124.422 120.570 -0.368 0.000 2.498 107 I HA 0.650 4.821 4.170 0.002 0.000 0.290 107 I C -0.745 175.094 176.117 -0.463 0.000 1.032 107 I CA -0.903 60.214 61.300 -0.305 0.000 1.073 107 I CB 2.158 40.012 38.000 -0.243 0.000 1.251 107 I HN 0.615 nan 8.210 nan 0.000 0.426 108 V N 2.367 122.162 119.914 -0.198 0.000 3.147 108 V HA 0.951 5.072 4.120 0.002 0.000 0.306 108 V C -0.659 175.471 176.094 0.061 0.000 1.209 108 V CA -0.733 61.486 62.300 -0.136 0.000 1.023 108 V CB 1.646 33.438 31.823 -0.051 0.000 1.059 108 V HN 0.773 nan 8.190 nan 0.000 0.435 109 A N 1.318 124.209 122.820 0.118 0.000 2.306 109 A HA 0.912 5.233 4.320 0.002 0.000 0.330 109 A C -0.129 177.563 177.584 0.179 0.000 1.146 109 A CA -0.354 51.799 52.037 0.194 0.000 0.827 109 A CB 1.064 20.197 19.000 0.221 0.000 1.178 109 A HN 1.346 nan 8.150 nan 0.000 0.490 110 c N -0.229 118.487 118.600 0.194 0.000 2.913 110 c HA 1.033 5.604 4.570 0.002 0.000 0.322 110 c C 0.803 174.951 174.090 0.097 0.000 1.292 110 c CA 0.149 56.550 56.329 0.119 0.000 1.649 110 c CB 1.600 44.145 42.510 0.058 0.000 2.139 110 c HN 1.338 nan 8.230 nan 0.000 0.475 111 G N -0.990 107.846 108.800 0.059 0.000 2.606 111 G HA2 0.735 4.696 3.960 0.002 0.000 0.300 111 G HA3 0.735 4.696 3.960 0.002 0.000 0.300 111 G C -0.363 174.555 174.900 0.029 0.000 1.360 111 G CA 0.559 45.687 45.100 0.047 0.000 0.783 111 G HN 1.976 nan 8.290 nan 0.000 0.484 112 G N -0.794 108.021 108.800 0.024 0.000 2.894 112 G HA2 0.038 3.999 3.960 0.002 0.000 0.247 112 G HA3 0.038 3.999 3.960 0.002 0.000 0.247 112 G C -0.485 174.423 174.900 0.012 0.000 1.442 112 G CA 0.161 45.271 45.100 0.017 0.000 0.897 112 G HN 0.712 nan 8.290 nan 0.000 0.550 113 K N 1.252 121.657 120.400 0.009 0.000 2.502 113 K HA 0.418 4.739 4.320 0.002 0.000 0.254 113 K C -1.456 175.145 176.600 0.002 0.000 0.947 113 K CA -1.168 55.122 56.287 0.005 0.000 0.834 113 K CB 1.907 34.411 32.500 0.006 0.000 1.112 113 K HN 0.617 nan 8.250 nan 0.000 0.427 114 P HA 0.125 nan 4.420 nan 0.000 0.286 114 P C -0.428 176.865 177.300 -0.011 0.000 1.293 114 P CA -0.479 62.616 63.100 -0.008 0.000 0.770 114 P CB 0.363 32.054 31.700 -0.014 0.000 1.206 115 S N -0.378 115.308 115.700 -0.023 0.000 2.528 115 S HA 0.436 4.907 4.470 0.002 0.000 0.277 115 S C 0.116 174.693 174.600 -0.039 0.000 1.297 115 S CA -0.653 57.531 58.200 -0.027 0.000 1.052 115 S CB -0.197 62.975 63.200 -0.046 0.000 0.917 115 S HN 0.511 nan 8.310 nan 0.000 0.492 116 V N -0.218 119.688 119.914 -0.014 0.000 2.962 116 V HA 0.749 4.870 4.120 0.002 0.000 0.313 116 V C -3.110 172.994 176.094 0.016 0.000 1.099 116 V CA -3.145 59.152 62.300 -0.006 0.000 0.971 116 V CB 1.154 32.981 31.823 0.008 0.000 1.028 116 V HN 0.669 nan 8.190 nan 0.000 0.430 117 P HA 0.197 nan 4.420 nan 0.000 0.264 117 P C 0.525 177.871 177.300 0.075 0.000 1.193 117 P CA 0.342 63.476 63.100 0.056 0.000 0.763 117 P CB 0.790 32.528 31.700 0.062 0.000 0.810 118 V N -0.379 119.598 119.914 0.105 0.000 3.451 118 V HA 0.367 4.488 4.120 0.002 0.000 0.288 118 V C 0.041 176.250 176.094 0.191 0.000 1.502 118 V CA 0.168 62.537 62.300 0.116 0.000 1.026 118 V CB -0.783 31.097 31.823 0.094 0.000 0.840 118 V HN 0.609 nan 8.190 nan 0.000 0.437 119 H N -0.147 118.965 119.070 0.070 0.000 3.123 119 H HA 0.537 5.094 4.556 0.001 0.000 0.346 119 H C -2.073 173.317 175.328 0.104 0.000 1.138 119 H CA -0.943 55.154 56.048 0.080 0.000 1.273 119 H CB 1.712 31.503 29.762 0.048 0.000 1.926 119 H HN 0.110 nan 8.280 nan 0.000 0.524 120 F N 4.761 124.383 119.950 -0.546 0.000 2.391 120 F HA 0.240 4.768 4.527 0.001 0.000 0.359 120 F C 0.525 175.903 175.800 -0.703 0.000 1.122 120 F CA -0.174 57.550 58.000 -0.460 0.000 1.120 120 F CB 0.880 39.731 39.000 -0.249 0.000 1.142 120 F HN 0.758 nan 8.300 nan 0.000 0.483 121 D N 3.595 123.456 120.400 -0.897 0.000 2.197 121 D HA 0.336 4.977 4.640 0.002 0.000 0.212 121 D C 0.216 176.302 176.300 -0.356 0.000 0.963 121 D CA 1.441 55.139 54.000 -0.504 0.000 0.864 121 D CB 0.451 41.087 40.800 -0.273 0.000 1.009 121 D HN 0.641 nan 8.370 nan 0.000 0.479 122 A N -1.532 120.937 122.820 -0.586 0.000 2.526 122 A HA 0.592 4.913 4.320 0.002 0.000 0.306 122 A C -1.279 176.171 177.584 -0.223 0.000 1.088 122 A CA -0.002 51.899 52.037 -0.227 0.000 0.600 122 A CB 0.281 19.226 19.000 -0.093 0.000 1.423 122 A HN 0.241 nan 8.150 nan 0.000 0.582 123 S N -1.696 114.003 115.700 -0.001 0.000 2.671 123 S HA 0.968 5.439 4.470 0.002 0.000 0.277 123 S C -0.657 173.979 174.600 0.060 0.000 1.165 123 S CA -0.082 58.151 58.200 0.056 0.000 0.822 123 S CB 0.987 64.284 63.200 0.162 0.000 1.150 123 S HN 2.588 nan 8.310 nan 0.000 0.479 124 V N 0.000 119.969 119.914 0.091 0.000 2.409 124 V HA 0.000 4.121 4.120 0.002 0.000 0.244 124 V CA 0.000 62.361 62.300 0.102 0.000 1.235 124 V CB 0.000 31.867 31.823 0.073 0.000 1.184 124 V HN 0.000 nan 8.190 nan 0.000 0.556