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 2vhn_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ARVKRGVIAR ARHKKILKQA KGYYGARSRV YRVAFQAVIK AGQYAYRDRR DATA SEQUENCE QRKRQFRQLW IARINAAARQ NGISYSKFIN GLKKASVEID RKILADIAVF DATA SEQUENCE DKVAFTALVE KAKAALA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.004 19.000 0.006 0.000 0.831 2 R N -1.110 119.396 120.500 0.009 0.000 3.055 2 R HA 0.770 5.110 4.340 -0.000 0.000 0.231 2 R C 0.401 176.708 176.300 0.012 0.000 1.443 2 R CA -0.093 56.013 56.100 0.010 0.000 1.063 2 R CB 1.041 31.347 30.300 0.010 0.000 1.514 2 R HN 0.320 nan 8.270 nan 0.000 0.510 3 V N -2.787 117.135 119.914 0.014 0.000 3.163 3 V HA 0.135 4.255 4.120 -0.000 0.000 0.217 3 V C 0.120 176.225 176.094 0.019 0.000 1.540 3 V CA -0.461 61.849 62.300 0.016 0.000 1.205 3 V CB -0.457 31.377 31.823 0.018 0.000 1.110 3 V HN 0.634 nan 8.190 nan 0.000 0.482 4 K N 2.377 122.788 120.400 0.018 0.000 3.333 4 K HA -0.229 4.091 4.320 -0.000 0.000 0.267 4 K C 0.276 176.892 176.600 0.027 0.000 0.863 4 K CA 0.687 56.987 56.287 0.020 0.000 0.646 4 K CB -1.115 31.395 32.500 0.017 0.000 1.499 4 K HN 0.838 nan 8.250 nan 0.000 0.461 5 R N -0.783 119.735 120.500 0.031 0.000 2.976 5 R HA 0.051 4.391 4.340 -0.000 0.000 0.354 5 R C 1.143 177.471 176.300 0.047 0.000 0.794 5 R CA 0.871 56.995 56.100 0.041 0.000 1.085 5 R CB -0.140 30.187 30.300 0.045 0.000 0.896 5 R HN 0.332 nan 8.270 nan 0.000 0.393 6 G N 0.983 109.813 108.800 0.049 0.000 4.449 6 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.195 6 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.195 6 G C 0.435 175.365 174.900 0.050 0.000 0.806 6 G CA 0.062 45.193 45.100 0.051 0.000 0.774 6 G HN 0.391 nan 8.290 nan 0.000 0.508 7 V N -0.605 119.336 119.914 0.046 0.000 2.908 7 V HA 0.349 4.469 4.120 -0.000 0.000 0.240 7 V C 2.310 178.431 176.094 0.045 0.000 1.117 7 V CA 0.771 63.095 62.300 0.040 0.000 1.133 7 V CB -0.624 31.216 31.823 0.029 0.000 0.857 7 V HN 0.220 nan 8.190 nan 0.000 0.478 8 I N 1.708 122.306 120.570 0.048 0.000 3.334 8 I HA 0.103 4.273 4.170 -0.000 0.000 0.282 8 I C 2.501 178.665 176.117 0.078 0.000 1.313 8 I CA 0.606 61.935 61.300 0.048 0.000 1.396 8 I CB -0.868 37.156 38.000 0.040 0.000 1.054 8 I HN 0.312 nan 8.210 nan 0.000 0.495 9 A N 2.368 125.247 122.820 0.099 0.000 2.673 9 A HA -0.254 4.066 4.320 -0.000 0.000 0.193 9 A C 2.302 180.013 177.584 0.210 0.000 1.078 9 A CA 1.871 54.003 52.037 0.159 0.000 0.969 9 A CB -0.749 18.328 19.000 0.128 0.000 0.792 9 A HN 0.327 nan 8.150 nan 0.000 0.564 10 R N -0.454 120.164 120.500 0.196 0.000 2.193 10 R HA -0.002 4.338 4.340 -0.000 0.000 0.229 10 R C 2.248 178.631 176.300 0.138 0.000 1.110 10 R CA 1.079 57.314 56.100 0.224 0.000 0.988 10 R CB -0.576 29.826 30.300 0.169 0.000 0.871 10 R HN 0.611 nan 8.270 nan 0.000 0.458 11 A N 0.984 123.857 122.820 0.088 0.000 2.032 11 A HA -0.240 4.080 4.320 -0.000 0.000 0.221 11 A C 2.116 179.705 177.584 0.008 0.000 1.165 11 A CA 1.750 53.811 52.037 0.041 0.000 0.645 11 A CB -0.352 18.667 19.000 0.031 0.000 0.807 11 A HN 0.206 nan 8.150 nan 0.000 0.453 12 R N -2.137 118.371 120.500 0.014 0.000 2.140 12 R HA 0.034 4.374 4.340 -0.000 0.000 0.213 12 R C 2.048 178.223 176.300 -0.208 0.000 1.059 12 R CA 1.159 57.207 56.100 -0.088 0.000 1.000 12 R CB -0.250 30.007 30.300 -0.073 0.000 0.910 12 R HN 0.680 nan 8.270 nan 0.000 0.455 13 H N -0.468 118.534 119.070 -0.114 0.000 2.337 13 H HA 0.090 4.646 4.556 -0.000 0.000 0.311 13 H C 1.560 176.832 175.328 -0.093 0.000 1.054 13 H CA 1.081 57.003 56.048 -0.210 0.000 1.385 13 H CB 0.133 29.677 29.762 -0.363 0.000 1.437 13 H HN 0.039 nan 8.280 nan 0.000 0.553 14 K N 1.650 122.129 120.400 0.133 0.000 2.097 14 K HA -0.276 4.044 4.320 -0.000 0.000 0.214 14 K C 2.130 178.729 176.600 -0.002 0.000 1.052 14 K CA 2.221 58.553 56.287 0.074 0.000 0.932 14 K CB -0.009 32.530 32.500 0.065 0.000 0.716 14 K HN 0.099 nan 8.250 nan 0.000 0.455 15 K N 0.628 121.003 120.400 -0.041 0.000 2.097 15 K HA -0.269 4.051 4.320 -0.000 0.000 0.223 15 K C 1.884 178.414 176.600 -0.116 0.000 1.049 15 K CA 2.808 59.040 56.287 -0.092 0.000 0.956 15 K CB -0.439 31.977 32.500 -0.139 0.000 0.746 15 K HN 0.518 nan 8.250 nan 0.000 0.461 16 I N -2.155 118.317 120.570 -0.163 0.000 3.039 16 I HA -0.022 4.148 4.170 -0.000 0.000 0.270 16 I C 2.311 178.392 176.117 -0.061 0.000 1.150 16 I CA 0.138 61.342 61.300 -0.161 0.000 1.448 16 I CB -0.663 37.147 38.000 -0.318 0.000 1.197 16 I HN 0.122 nan 8.210 nan 0.000 0.450 17 L N 2.416 123.628 121.223 -0.018 0.000 2.040 17 L HA -0.318 4.022 4.340 -0.000 0.000 0.228 17 L C 2.520 179.414 176.870 0.041 0.000 1.092 17 L CA 2.536 57.416 54.840 0.066 0.000 0.805 17 L CB -1.029 41.105 42.059 0.125 0.000 0.905 17 L HN 0.308 nan 8.230 nan 0.000 0.443 18 K N -0.531 119.878 120.400 0.016 0.000 2.030 18 K HA -0.236 4.084 4.320 -0.000 0.000 0.222 18 K C 1.518 178.101 176.600 -0.029 0.000 1.056 18 K CA 2.190 58.473 56.287 -0.006 0.000 0.957 18 K CB -0.421 32.068 32.500 -0.019 0.000 0.727 18 K HN 0.521 nan 8.250 nan 0.000 0.452 19 Q N -0.328 119.448 119.800 -0.040 0.000 2.292 19 Q HA 0.129 4.469 4.340 -0.000 0.000 0.235 19 Q C 0.809 176.778 176.000 -0.051 0.000 0.910 19 Q CA 0.601 56.367 55.803 -0.060 0.000 0.952 19 Q CB 0.352 29.055 28.738 -0.059 0.000 1.089 19 Q HN 0.428 nan 8.270 nan 0.000 0.431 20 A N 0.822 123.614 122.820 -0.047 0.000 1.943 20 A HA -0.003 4.317 4.320 -0.000 0.000 0.213 20 A C 1.182 178.475 177.584 -0.485 0.000 1.181 20 A CA 0.360 52.368 52.037 -0.049 0.000 0.653 20 A CB 0.254 19.332 19.000 0.130 0.000 0.833 20 A HN 0.281 nan 8.150 nan 0.000 0.451 21 K N -1.385 118.851 120.400 -0.273 0.000 3.129 21 K HA -0.161 4.159 4.320 -0.000 0.000 0.273 21 K C 0.344 176.763 176.600 -0.301 0.000 1.123 21 K CA 1.037 57.152 56.287 -0.286 0.000 0.800 21 K CB -2.176 30.131 32.500 -0.321 0.000 1.238 21 K HN 1.984 nan 8.250 nan 0.000 0.492 22 G N -0.160 108.520 108.800 -0.200 0.000 2.940 22 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.273 22 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.273 22 G C -0.283 174.581 174.900 -0.060 0.000 1.030 22 G CA 0.131 45.179 45.100 -0.086 0.000 1.066 22 G HN 0.244 nan 8.290 nan 0.000 0.466 23 Y N 0.340 120.691 120.300 0.084 0.000 3.127 23 Y HA 0.567 5.117 4.550 -0.000 0.000 0.196 23 Y C 0.490 176.513 175.900 0.205 0.000 0.920 23 Y CA -0.078 58.088 58.100 0.109 0.000 1.664 23 Y CB 0.422 38.940 38.460 0.098 0.000 1.399 23 Y HN 0.907 nan 8.280 nan 0.000 0.435 24 Y N 0.498 120.925 120.300 0.212 0.000 2.246 24 Y HA 0.456 5.006 4.550 -0.000 0.000 0.315 24 Y C 0.266 176.214 175.900 0.081 0.000 1.251 24 Y CA -0.585 57.580 58.100 0.109 0.000 1.212 24 Y CB 0.731 39.232 38.460 0.070 0.000 1.277 24 Y HN 0.498 nan 8.280 nan 0.000 0.398 25 G N 3.864 112.725 108.800 0.102 0.000 2.601 25 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.306 25 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.306 25 G C 1.027 175.870 174.900 -0.095 0.000 1.172 25 G CA 1.259 46.254 45.100 -0.176 0.000 0.966 25 G HN 1.668 nan 8.290 nan 0.000 0.542 26 A N -0.033 122.692 122.820 -0.159 0.000 2.115 26 A HA 0.393 4.713 4.320 -0.000 0.000 0.211 26 A C 2.185 179.753 177.584 -0.027 0.000 1.169 26 A CA 1.652 53.648 52.037 -0.068 0.000 0.787 26 A CB -0.247 18.708 19.000 -0.075 0.000 0.858 26 A HN 0.769 nan 8.150 nan 0.000 0.474 27 R N 0.307 120.769 120.500 -0.063 0.000 2.139 27 R HA -0.097 4.243 4.340 -0.000 0.000 0.243 27 R C 1.050 177.417 176.300 0.112 0.000 1.145 27 R CA 1.825 57.933 56.100 0.014 0.000 0.976 27 R CB -0.237 30.063 30.300 -0.001 0.000 0.866 27 R HN 0.372 nan 8.270 nan 0.000 0.449 28 S N -0.144 115.639 115.700 0.138 0.000 2.593 28 S HA 0.156 4.626 4.470 -0.000 0.000 0.217 28 S C 0.956 175.636 174.600 0.133 0.000 0.966 28 S CA 0.111 58.426 58.200 0.191 0.000 0.914 28 S CB 0.232 63.537 63.200 0.175 0.000 0.776 28 S HN 0.377 nan 8.310 nan 0.000 0.523 29 R N -0.643 119.921 120.500 0.107 0.000 2.635 29 R HA 0.183 4.523 4.340 -0.000 0.000 0.241 29 R C 1.459 177.820 176.300 0.103 0.000 0.941 29 R CA 0.366 56.519 56.100 0.088 0.000 1.014 29 R CB -0.360 29.970 30.300 0.050 0.000 1.517 29 R HN 0.247 nan 8.270 nan 0.000 0.594 30 V N 0.159 120.141 119.914 0.113 0.000 2.259 30 V HA -0.157 3.963 4.120 -0.000 0.000 0.226 30 V C 1.578 177.835 176.094 0.272 0.000 1.016 30 V CA 2.184 64.564 62.300 0.133 0.000 1.000 30 V CB -0.505 31.389 31.823 0.117 0.000 0.647 30 V HN 0.436 nan 8.190 nan 0.000 0.466 31 Y N -1.965 118.409 120.300 0.124 0.000 3.084 31 Y HA 0.005 4.555 4.550 -0.000 0.000 0.358 31 Y C 1.895 177.993 175.900 0.331 0.000 0.942 31 Y CA 0.604 58.831 58.100 0.212 0.000 0.896 31 Y CB -0.106 38.353 38.460 -0.002 0.000 1.285 31 Y HN 0.041 nan 8.280 nan 0.000 0.491 32 R N -0.221 120.495 120.500 0.360 0.000 2.419 32 R HA 0.305 4.645 4.340 -0.000 0.000 0.235 32 R C 0.515 176.911 176.300 0.161 0.000 0.899 32 R CA 1.016 57.261 56.100 0.243 0.000 1.048 32 R CB 1.008 31.420 30.300 0.186 0.000 1.182 32 R HN 0.198 nan 8.270 nan 0.000 0.544 33 V N -1.272 118.746 119.914 0.172 0.000 3.371 33 V HA 0.263 4.383 4.120 -0.000 0.000 0.246 33 V C 1.892 178.069 176.094 0.139 0.000 1.303 33 V CA 0.877 63.247 62.300 0.116 0.000 1.156 33 V CB 0.692 32.558 31.823 0.071 0.000 0.929 33 V HN 0.225 nan 8.190 nan 0.000 0.459 34 A N 0.420 123.351 122.820 0.185 0.000 1.902 34 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 34 A C 2.019 179.734 177.584 0.218 0.000 1.181 34 A CA 1.857 54.012 52.037 0.197 0.000 0.623 34 A CB -0.687 18.432 19.000 0.200 0.000 0.818 34 A HN 0.448 nan 8.150 nan 0.000 0.443 35 F N 1.480 121.465 119.950 0.058 0.000 2.333 35 F HA -0.113 4.414 4.527 -0.000 0.000 0.300 35 F C 1.918 177.727 175.800 0.014 0.000 1.083 35 F CA 1.438 59.448 58.000 0.016 0.000 1.395 35 F CB -0.235 38.758 39.000 -0.011 0.000 1.056 35 F HN 0.502 nan 8.300 nan 0.000 0.529 36 Q N -0.223 119.740 119.800 0.272 0.000 2.217 36 Q HA 0.422 4.762 4.340 -0.000 0.000 0.226 36 Q C 0.215 176.268 176.000 0.089 0.000 0.875 36 Q CA 0.265 56.155 55.803 0.145 0.000 0.974 36 Q CB -0.024 28.747 28.738 0.054 0.000 1.079 36 Q HN 0.290 nan 8.270 nan 0.000 0.463 37 A N 1.398 124.282 122.820 0.107 0.000 3.079 37 A HA 0.415 4.735 4.320 -0.000 0.000 0.315 37 A C 0.521 178.169 177.584 0.107 0.000 1.334 37 A CA -0.500 51.565 52.037 0.047 0.000 1.048 37 A CB -0.012 18.992 19.000 0.007 0.000 1.156 37 A HN 0.356 nan 8.150 nan 0.000 0.523 38 V N -0.914 119.064 119.914 0.105 0.000 3.415 38 V HA 0.208 4.328 4.120 -0.000 0.000 0.315 38 V C 0.958 177.113 176.094 0.101 0.000 1.516 38 V CA 0.506 62.871 62.300 0.107 0.000 1.122 38 V CB -1.145 30.754 31.823 0.127 0.000 0.988 38 V HN 0.467 nan 8.190 nan 0.000 0.474 39 I N 1.512 122.129 120.570 0.078 0.000 2.186 39 I HA 0.205 4.375 4.170 -0.000 0.000 0.228 39 I C 2.154 178.323 176.117 0.086 0.000 1.062 39 I CA 2.207 63.543 61.300 0.061 0.000 1.347 39 I CB -0.179 37.837 38.000 0.027 0.000 1.122 39 I HN 0.226 nan 8.210 nan 0.000 0.402 40 K N 0.810 121.268 120.400 0.098 0.000 2.128 40 K HA 0.321 4.641 4.320 -0.000 0.000 0.202 40 K C 1.925 178.628 176.600 0.172 0.000 1.050 40 K CA 1.237 57.639 56.287 0.191 0.000 0.966 40 K CB -0.667 31.945 32.500 0.187 0.000 0.759 40 K HN 0.522 nan 8.250 nan 0.000 0.454 41 A N 0.447 123.338 122.820 0.120 0.000 1.885 41 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 41 A C 2.301 179.960 177.584 0.125 0.000 1.255 41 A CA 2.540 54.660 52.037 0.138 0.000 0.692 41 A CB -1.736 17.360 19.000 0.161 0.000 0.842 41 A HN 0.429 nan 8.150 nan 0.000 0.465 42 G N -1.276 107.592 108.800 0.114 0.000 2.587 42 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.217 42 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.217 42 G C 1.657 176.659 174.900 0.170 0.000 1.240 42 G CA 1.516 46.684 45.100 0.112 0.000 0.794 42 G HN 0.814 nan 8.290 nan 0.000 0.580 43 Q N -1.298 118.598 119.800 0.160 0.000 1.856 43 Q HA -0.194 4.146 4.340 -0.000 0.000 0.228 43 Q C 2.247 178.387 176.000 0.233 0.000 0.987 43 Q CA 1.367 57.270 55.803 0.165 0.000 0.873 43 Q CB -0.643 28.151 28.738 0.092 0.000 0.928 43 Q HN 0.327 nan 8.270 nan 0.000 0.425 44 Y N 0.858 121.192 120.300 0.057 0.000 1.956 44 Y HA -0.376 4.174 4.550 -0.000 0.000 0.258 44 Y C 2.432 178.374 175.900 0.069 0.000 1.152 44 Y CA 1.775 59.901 58.100 0.043 0.000 1.093 44 Y CB -1.386 37.088 38.460 0.024 0.000 0.945 44 Y HN 0.472 nan 8.280 nan 0.000 0.488 45 A N -0.152 122.795 122.820 0.212 0.000 1.899 45 A HA -0.391 3.929 4.320 -0.000 0.000 0.230 45 A C 2.322 180.014 177.584 0.181 0.000 1.593 45 A CA 2.513 54.600 52.037 0.084 0.000 0.728 45 A CB -2.050 16.991 19.000 0.069 0.000 0.848 45 A HN 0.770 nan 8.150 nan 0.000 0.490 46 Y N -0.141 120.199 120.300 0.068 0.000 1.993 46 Y HA -0.250 4.300 4.550 -0.000 0.000 0.237 46 Y C 1.740 177.675 175.900 0.059 0.000 1.071 46 Y CA 1.587 59.718 58.100 0.051 0.000 1.046 46 Y CB -0.096 38.394 38.460 0.050 0.000 0.949 46 Y HN 0.215 nan 8.280 nan 0.000 0.497 47 R N 1.575 122.188 120.500 0.188 0.000 3.298 47 R HA -0.027 4.312 4.340 -0.000 0.000 0.249 47 R C 0.226 176.636 176.300 0.183 0.000 1.563 47 R CA 0.408 56.536 56.100 0.046 0.000 1.378 47 R CB -0.668 29.552 30.300 -0.134 0.000 1.250 47 R HN 0.548 nan 8.270 nan 0.000 0.580 48 D N 0.295 120.840 120.400 0.243 0.000 2.394 48 D HA 0.007 4.647 4.640 -0.000 0.000 0.226 48 D C 1.550 177.866 176.300 0.026 0.000 0.990 48 D CA 0.098 54.215 54.000 0.196 0.000 0.902 48 D CB 0.397 41.093 40.800 -0.174 0.000 1.038 48 D HN -0.084 nan 8.370 nan 0.000 0.499 49 R N 0.562 121.085 120.500 0.039 0.000 2.178 49 R HA -0.138 4.202 4.340 -0.000 0.000 0.257 49 R C 1.390 177.694 176.300 0.007 0.000 1.163 49 R CA 1.073 57.183 56.100 0.017 0.000 0.981 49 R CB -0.174 30.169 30.300 0.073 0.000 0.878 49 R HN 0.238 nan 8.270 nan 0.000 0.454 50 R N -0.254 120.267 120.500 0.035 0.000 2.393 50 R HA 0.105 4.445 4.340 -0.000 0.000 0.244 50 R C 0.817 177.129 176.300 0.019 0.000 0.920 50 R CA 0.128 56.242 56.100 0.023 0.000 1.076 50 R CB 0.405 30.720 30.300 0.025 0.000 1.119 50 R HN 0.307 nan 8.270 nan 0.000 0.524 51 Q N 0.557 120.375 119.800 0.031 0.000 2.189 51 Q HA 0.142 4.482 4.340 -0.000 0.000 0.221 51 Q C 1.469 177.439 176.000 -0.049 0.000 0.848 51 Q CA -0.080 55.743 55.803 0.034 0.000 1.007 51 Q CB 0.626 29.466 28.738 0.169 0.000 1.116 51 Q HN 0.125 nan 8.270 nan 0.000 0.481 52 R N -1.227 119.214 120.500 -0.098 0.000 2.453 52 R HA 0.132 4.472 4.340 -0.000 0.000 0.233 52 R C 0.712 176.871 176.300 -0.235 0.000 0.895 52 R CA 0.138 56.114 56.100 -0.207 0.000 1.028 52 R CB 0.453 30.613 30.300 -0.234 0.000 1.255 52 R HN -0.085 nan 8.270 nan 0.000 0.571 53 K N 1.959 122.286 120.400 -0.122 0.000 1.965 53 K HA -0.141 4.179 4.320 -0.000 0.000 0.220 53 K C 1.934 178.454 176.600 -0.134 0.000 1.046 53 K CA 2.803 59.041 56.287 -0.081 0.000 0.974 53 K CB -0.396 32.099 32.500 -0.009 0.000 0.738 53 K HN 0.225 nan 8.250 nan 0.000 0.444 54 R N 1.010 121.455 120.500 -0.092 0.000 2.335 54 R HA -0.391 3.949 4.340 -0.000 0.000 0.263 54 R C 2.158 178.364 176.300 -0.156 0.000 1.110 54 R CA 2.355 58.396 56.100 -0.099 0.000 0.973 54 R CB -1.058 29.203 30.300 -0.064 0.000 0.915 54 R HN 0.379 nan 8.270 nan 0.000 0.466 55 Q N -0.304 119.372 119.800 -0.206 0.000 1.985 55 Q HA -0.147 4.193 4.340 -0.000 0.000 0.207 55 Q C 1.877 177.752 176.000 -0.209 0.000 0.996 55 Q CA 1.917 57.572 55.803 -0.247 0.000 0.851 55 Q CB -0.117 28.367 28.738 -0.424 0.000 0.921 55 Q HN 0.366 nan 8.270 nan 0.000 0.418 56 F N -0.067 119.618 119.950 -0.441 0.000 2.710 56 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 56 F C 2.153 177.004 175.800 -1.582 0.000 1.137 56 F CA 0.481 57.984 58.000 -0.829 0.000 1.444 56 F CB -0.280 38.343 39.000 -0.627 0.000 1.111 56 F HN 0.052 nan 8.300 nan 0.000 0.580 57 R N 0.583 120.620 120.500 -0.772 0.000 2.051 57 R HA -0.149 4.191 4.340 -0.000 0.000 0.225 57 R C 2.320 178.431 176.300 -0.316 0.000 1.155 57 R CA 1.526 57.272 56.100 -0.590 0.000 0.945 57 R CB -0.456 29.755 30.300 -0.148 0.000 0.840 57 R HN 0.370 nan 8.270 nan 0.000 0.432 58 Q N 0.793 120.468 119.800 -0.208 0.000 2.197 58 Q HA -0.190 4.150 4.340 -0.000 0.000 0.207 58 Q C 1.992 177.898 176.000 -0.157 0.000 0.984 58 Q CA 1.475 57.197 55.803 -0.135 0.000 0.869 58 Q CB -0.388 28.290 28.738 -0.099 0.000 0.906 58 Q HN 0.229 nan 8.270 nan 0.000 0.426 59 L N 0.526 121.606 121.223 -0.239 0.000 1.933 59 L HA -0.207 4.133 4.340 -0.000 0.000 0.220 59 L C 2.132 178.933 176.870 -0.114 0.000 1.078 59 L CA 2.259 56.976 54.840 -0.205 0.000 0.773 59 L CB -1.696 40.200 42.059 -0.272 0.000 0.890 59 L HN 0.556 nan 8.230 nan 0.000 0.434 60 W N 1.328 122.605 121.300 -0.039 0.000 2.280 60 W HA -0.275 4.385 4.660 -0.000 0.000 0.332 60 W C 2.460 178.926 176.519 -0.088 0.000 1.300 60 W CA 1.549 58.858 57.345 -0.060 0.000 1.274 60 W CB -1.578 27.869 29.460 -0.022 0.000 1.141 60 W HN 0.380 nan 8.180 nan 0.000 0.474 61 I N -1.135 119.486 120.570 0.086 0.000 3.528 61 I HA 0.190 4.360 4.170 -0.000 0.000 0.298 61 I C 1.855 177.781 176.117 -0.319 0.000 1.281 61 I CA 1.055 62.214 61.300 -0.236 0.000 1.269 61 I CB -1.186 36.508 38.000 -0.510 0.000 1.013 61 I HN -0.119 nan 8.210 nan 0.000 0.512 62 A N 2.334 125.073 122.820 -0.135 0.000 1.887 62 A HA 0.050 4.370 4.320 -0.000 0.000 0.212 62 A C 2.531 180.079 177.584 -0.061 0.000 1.198 62 A CA 0.256 52.232 52.037 -0.101 0.000 0.628 62 A CB -0.203 18.755 19.000 -0.071 0.000 0.847 62 A HN 0.377 nan 8.150 nan 0.000 0.449 63 R N 0.280 120.758 120.500 -0.037 0.000 2.070 63 R HA -0.056 4.284 4.340 -0.000 0.000 0.233 63 R C 1.980 178.257 176.300 -0.038 0.000 1.137 63 R CA 1.625 57.695 56.100 -0.050 0.000 0.945 63 R CB -0.844 29.430 30.300 -0.044 0.000 0.845 63 R HN 0.517 nan 8.270 nan 0.000 0.430 64 I N 1.726 122.328 120.570 0.055 0.000 2.248 64 I HA -0.315 3.855 4.170 -0.000 0.000 0.248 64 I C 2.258 178.541 176.117 0.277 0.000 1.107 64 I CA 1.507 62.953 61.300 0.244 0.000 1.373 64 I CB -0.663 37.585 38.000 0.414 0.000 1.055 64 I HN 0.231 nan 8.210 nan 0.000 0.418 65 N N 1.361 120.141 118.700 0.134 0.000 2.080 65 N HA -0.128 4.612 4.740 -0.000 0.000 0.189 65 N C 1.882 177.438 175.510 0.076 0.000 1.036 65 N CA 1.873 55.025 53.050 0.170 0.000 0.846 65 N CB -0.194 38.340 38.487 0.077 0.000 1.015 65 N HN 0.306 nan 8.380 nan 0.000 0.423 66 A N 0.396 123.220 122.820 0.006 0.000 1.940 66 A HA -0.018 4.302 4.320 -0.000 0.000 0.219 66 A C 2.283 179.830 177.584 -0.061 0.000 1.176 66 A CA 2.054 54.073 52.037 -0.030 0.000 0.631 66 A CB -1.262 17.706 19.000 -0.053 0.000 0.814 66 A HN 0.481 nan 8.150 nan 0.000 0.446 67 A N 0.070 122.821 122.820 -0.116 0.000 1.821 67 A HA 0.163 4.483 4.320 -0.000 0.000 0.215 67 A C 2.459 180.024 177.584 -0.031 0.000 1.216 67 A CA 2.205 54.118 52.037 -0.206 0.000 0.615 67 A CB -1.456 17.133 19.000 -0.685 0.000 0.862 67 A HN 1.347 nan 8.150 nan 0.000 0.450 68 A N -0.590 122.250 122.820 0.034 0.000 2.298 68 A HA -0.155 4.165 4.320 -0.000 0.000 0.215 68 A C 1.690 179.225 177.584 -0.083 0.000 1.193 68 A CA 1.330 53.282 52.037 -0.142 0.000 0.697 68 A CB -0.638 17.961 19.000 -0.668 0.000 0.774 68 A HN 0.533 nan 8.150 nan 0.000 0.492 69 R N -0.215 120.267 120.500 -0.029 0.000 2.752 69 R HA 0.062 4.402 4.340 -0.000 0.000 0.279 69 R C 1.473 177.764 176.300 -0.016 0.000 1.212 69 R CA 0.471 56.563 56.100 -0.014 0.000 1.169 69 R CB -0.070 30.229 30.300 -0.001 0.000 1.286 69 R HN 0.908 nan 8.270 nan 0.000 0.564 70 Q N 0.057 119.848 119.800 -0.015 0.000 1.937 70 Q HA -0.039 4.301 4.340 -0.000 0.000 0.198 70 Q C 0.472 176.469 176.000 -0.005 0.000 0.977 70 Q CA 0.579 56.379 55.803 -0.006 0.000 0.836 70 Q CB -0.167 28.580 28.738 0.015 0.000 0.899 70 Q HN 0.124 nan 8.270 nan 0.000 0.437 71 N N 0.845 119.540 118.700 -0.008 0.000 2.414 71 N HA 0.148 4.888 4.740 -0.000 0.000 0.256 71 N C 0.432 175.935 175.510 -0.012 0.000 1.029 71 N CA 0.445 53.490 53.050 -0.008 0.000 0.948 71 N CB 0.978 39.460 38.487 -0.008 0.000 1.102 71 N HN 0.537 nan 8.380 nan 0.000 0.496 72 G N 4.155 112.952 108.800 -0.004 0.000 2.787 72 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.374 72 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.374 72 G C 0.283 175.183 174.900 -0.001 0.000 1.003 72 G CA 0.889 45.990 45.100 0.002 0.000 0.833 72 G HN 0.711 nan 8.290 nan 0.000 0.824 73 I N -0.098 120.474 120.570 0.004 0.000 4.446 73 I HA -0.133 4.037 4.170 -0.000 0.000 0.126 73 I C 0.711 176.842 176.117 0.022 0.000 1.096 73 I CA 0.614 61.917 61.300 0.006 0.000 2.689 73 I CB -1.050 36.924 38.000 -0.043 0.000 1.655 73 I HN 0.717 nan 8.210 nan 0.000 0.331 74 S N 4.891 120.636 115.700 0.075 0.000 2.648 74 S HA 0.378 4.848 4.470 -0.000 0.000 0.305 74 S C 0.433 175.173 174.600 0.234 0.000 1.094 74 S CA -0.549 57.727 58.200 0.126 0.000 0.983 74 S CB 1.234 64.502 63.200 0.114 0.000 1.101 74 S HN 0.603 nan 8.310 nan 0.000 0.514 75 Y N 1.526 121.932 120.300 0.177 0.000 2.569 75 Y HA -0.113 4.437 4.550 -0.000 0.000 0.293 75 Y C 1.988 178.011 175.900 0.205 0.000 1.144 75 Y CA 1.374 59.640 58.100 0.277 0.000 1.321 75 Y CB -0.139 38.449 38.460 0.214 0.000 0.982 75 Y HN 0.570 nan 8.280 nan 0.000 0.558 76 S N -0.092 115.687 115.700 0.131 0.000 2.315 76 S HA -0.094 4.376 4.470 -0.000 0.000 0.211 76 S C 1.790 176.385 174.600 -0.009 0.000 1.029 76 S CA 1.240 59.456 58.200 0.027 0.000 0.956 76 S CB -0.035 63.209 63.200 0.073 0.000 0.918 76 S HN 0.448 nan 8.310 nan 0.000 0.470 77 K N 0.778 121.208 120.400 0.050 0.000 2.103 77 K HA -0.109 4.211 4.320 -0.000 0.000 0.207 77 K C 1.798 178.442 176.600 0.075 0.000 1.048 77 K CA 1.229 57.545 56.287 0.047 0.000 0.930 77 K CB -0.424 32.113 32.500 0.062 0.000 0.716 77 K HN 0.225 nan 8.250 nan 0.000 0.444 78 F N 3.181 123.084 119.950 -0.078 0.000 2.005 78 F HA -0.289 4.238 4.527 -0.000 0.000 0.297 78 F C 1.917 177.632 175.800 -0.141 0.000 1.175 78 F CA 1.436 59.382 58.000 -0.090 0.000 1.192 78 F CB -0.668 38.300 39.000 -0.053 0.000 0.953 78 F HN -0.161 nan 8.300 nan 0.000 0.504 79 I N 0.984 121.254 120.570 -0.500 0.000 2.290 79 I HA -0.397 3.773 4.170 -0.000 0.000 0.253 79 I C 2.324 178.242 176.117 -0.331 0.000 1.112 79 I CA 1.864 62.806 61.300 -0.597 0.000 1.377 79 I CB -2.302 35.353 38.000 -0.575 0.000 1.060 79 I HN 0.487 nan 8.210 nan 0.000 0.428 80 N N 1.016 119.597 118.700 -0.198 0.000 2.043 80 N HA -0.169 4.571 4.740 -0.000 0.000 0.193 80 N C 2.131 177.577 175.510 -0.107 0.000 1.037 80 N CA 1.481 54.459 53.050 -0.120 0.000 0.851 80 N CB -0.202 38.245 38.487 -0.065 0.000 1.027 80 N HN 0.383 nan 8.380 nan 0.000 0.422 81 G N 1.574 110.324 108.800 -0.083 0.000 2.514 81 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 81 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 81 G C 1.586 176.422 174.900 -0.108 0.000 1.198 81 G CA 1.080 46.144 45.100 -0.060 0.000 0.780 81 G HN 0.251 nan 8.290 nan 0.000 0.565 82 L N 0.185 121.288 121.223 -0.200 0.000 1.963 82 L HA -0.175 4.165 4.340 -0.000 0.000 0.220 82 L C 2.913 179.686 176.870 -0.161 0.000 1.076 82 L CA 2.092 56.797 54.840 -0.226 0.000 0.772 82 L CB -0.551 41.263 42.059 -0.408 0.000 0.892 82 L HN 0.140 nan 8.230 nan 0.000 0.435 83 K N 0.405 120.705 120.400 -0.166 0.000 2.044 83 K HA -0.232 4.088 4.320 -0.000 0.000 0.210 83 K C 1.862 178.414 176.600 -0.081 0.000 1.049 83 K CA 2.061 58.279 56.287 -0.115 0.000 0.927 83 K CB -0.197 32.237 32.500 -0.109 0.000 0.713 83 K HN 0.388 nan 8.250 nan 0.000 0.443 84 K N -0.074 120.282 120.400 -0.074 0.000 2.476 84 K HA 0.194 4.514 4.320 -0.000 0.000 0.196 84 K C 0.605 177.177 176.600 -0.048 0.000 1.025 84 K CA 0.070 56.326 56.287 -0.052 0.000 1.138 84 K CB 0.516 32.990 32.500 -0.043 0.000 0.860 84 K HN 0.000 nan 8.250 nan 0.000 0.515 85 A N 1.373 124.158 122.820 -0.059 0.000 2.918 85 A HA 0.226 4.546 4.320 -0.000 0.000 0.217 85 A C 0.584 178.143 177.584 -0.043 0.000 1.936 85 A CA -0.074 51.933 52.037 -0.050 0.000 0.878 85 A CB -0.265 18.699 19.000 -0.060 0.000 1.828 85 A HN 0.362 nan 8.150 nan 0.000 0.716 86 S N -1.674 114.002 115.700 -0.040 0.000 2.731 86 S HA 0.063 4.533 4.470 -0.000 0.000 0.249 86 S C 0.317 174.896 174.600 -0.035 0.000 1.390 86 S CA 0.165 58.345 58.200 -0.033 0.000 0.964 86 S CB -0.325 62.856 63.200 -0.031 0.000 0.965 86 S HN 1.017 nan 8.310 nan 0.000 0.579 87 V N 2.865 122.761 119.914 -0.029 0.000 2.399 87 V HA 0.095 4.215 4.120 -0.000 0.000 0.245 87 V C 0.937 177.010 176.094 -0.034 0.000 1.089 87 V CA 0.572 62.855 62.300 -0.028 0.000 1.196 87 V CB -0.835 30.975 31.823 -0.022 0.000 1.221 87 V HN 0.692 nan 8.190 nan 0.000 0.482 88 E N 3.449 123.624 120.200 -0.042 0.000 2.411 88 E HA 0.292 4.642 4.350 -0.000 0.000 0.228 88 E C 0.827 177.393 176.600 -0.057 0.000 1.169 88 E CA -0.161 56.206 56.400 -0.055 0.000 1.421 88 E CB 0.395 30.054 29.700 -0.069 0.000 1.333 88 E HN 0.699 nan 8.360 nan 0.000 0.434 89 I N -0.311 120.233 120.570 -0.044 0.000 4.591 89 I HA -0.097 4.073 4.170 -0.000 0.000 0.141 89 I C 1.262 177.351 176.117 -0.046 0.000 0.985 89 I CA 0.017 61.293 61.300 -0.040 0.000 1.386 89 I CB -0.285 37.698 38.000 -0.027 0.000 1.243 89 I HN 0.117 nan 8.210 nan 0.000 0.449 90 D N 1.744 122.120 120.400 -0.040 0.000 2.563 90 D HA -0.138 4.502 4.640 -0.000 0.000 0.229 90 D C 0.381 176.646 176.300 -0.058 0.000 1.159 90 D CA 0.766 54.739 54.000 -0.045 0.000 0.869 90 D CB 0.549 41.322 40.800 -0.044 0.000 1.203 90 D HN 0.517 nan 8.370 nan 0.000 0.478 91 R N 0.996 121.458 120.500 -0.063 0.000 2.436 91 R HA 0.101 4.441 4.340 -0.000 0.000 0.209 91 R C -0.635 175.631 176.300 -0.056 0.000 0.593 91 R CA -0.430 55.631 56.100 -0.065 0.000 0.818 91 R CB -0.510 29.739 30.300 -0.086 0.000 1.400 91 R HN 0.207 nan 8.270 nan 0.000 0.523 92 K N 0.913 121.249 120.400 -0.107 0.000 2.350 92 K HA 0.458 4.778 4.320 -0.000 0.000 0.241 92 K C 0.789 177.047 176.600 -0.571 0.000 0.994 92 K CA -0.210 55.951 56.287 -0.209 0.000 0.839 92 K CB 1.741 34.223 32.500 -0.030 0.000 1.244 92 K HN 0.071 nan 8.250 nan 0.000 0.443 93 I N -1.108 118.842 120.570 -1.033 0.000 3.700 93 I HA -0.373 3.797 4.170 -0.000 0.000 0.172 93 I C 0.663 176.500 176.117 -0.467 0.000 0.369 93 I CA 1.679 62.299 61.300 -1.134 0.000 1.256 93 I CB -1.435 35.894 38.000 -1.118 0.000 1.088 93 I HN 0.624 nan 8.210 nan 0.000 0.249 94 L N 0.874 121.933 121.223 -0.273 0.000 2.187 94 L HA 0.228 4.568 4.340 -0.000 0.000 0.213 94 L C 2.601 179.472 176.870 0.000 0.000 1.100 94 L CA 2.128 56.915 54.840 -0.088 0.000 0.765 94 L CB -2.151 39.894 42.059 -0.023 0.000 0.904 94 L HN 0.495 nan 8.230 nan 0.000 0.437 95 A N -0.763 122.043 122.820 -0.023 0.000 2.131 95 A HA -0.147 4.173 4.320 -0.000 0.000 0.220 95 A C 1.397 178.926 177.584 -0.091 0.000 1.158 95 A CA 1.667 53.739 52.037 0.058 0.000 0.665 95 A CB -0.670 18.390 19.000 0.100 0.000 0.795 95 A HN 0.566 nan 8.150 nan 0.000 0.460 96 D N -0.733 119.552 120.400 -0.191 0.000 2.643 96 D HA 0.232 4.872 4.640 -0.000 0.000 0.244 96 D C 0.645 176.726 176.300 -0.365 0.000 1.257 96 D CA -0.049 53.782 54.000 -0.283 0.000 0.831 96 D CB 0.488 41.139 40.800 -0.248 0.000 1.043 96 D HN 0.361 nan 8.370 nan 0.000 0.488 97 I N -0.514 119.926 120.570 -0.216 0.000 4.312 97 I HA 0.156 4.326 4.170 -0.000 0.000 0.324 97 I C 2.031 178.092 176.117 -0.092 0.000 1.298 97 I CA 0.106 61.330 61.300 -0.128 0.000 1.231 97 I CB -0.886 37.132 38.000 0.030 0.000 1.152 97 I HN -0.115 nan 8.210 nan 0.000 0.421 98 A N 0.993 123.754 122.820 -0.100 0.000 2.239 98 A HA 0.002 4.322 4.320 -0.000 0.000 0.209 98 A C 2.322 179.740 177.584 -0.277 0.000 1.171 98 A CA 0.951 52.869 52.037 -0.197 0.000 0.768 98 A CB -0.614 18.014 19.000 -0.620 0.000 0.790 98 A HN 0.209 nan 8.150 nan 0.000 0.478 99 V N -1.547 118.151 119.914 -0.359 0.000 2.591 99 V HA -0.035 4.085 4.120 -0.000 0.000 0.249 99 V C 1.769 177.758 176.094 -0.175 0.000 1.053 99 V CA 1.786 63.852 62.300 -0.389 0.000 1.068 99 V CB -0.539 30.853 31.823 -0.719 0.000 0.689 99 V HN 0.467 nan 8.190 nan 0.000 0.462 100 F N 0.163 120.093 119.950 -0.034 0.000 2.468 100 F HA 0.386 4.913 4.527 -0.000 0.000 0.250 100 F C 1.245 177.041 175.800 -0.006 0.000 0.990 100 F CA 0.049 58.038 58.000 -0.018 0.000 1.043 100 F CB -1.121 37.873 39.000 -0.010 0.000 1.184 100 F HN 0.004 nan 8.300 nan 0.000 0.690 101 D N 1.386 121.935 120.400 0.248 0.000 2.688 101 D HA 0.089 4.729 4.640 -0.000 0.000 0.228 101 D C 1.204 177.581 176.300 0.128 0.000 1.116 101 D CA 0.124 54.217 54.000 0.156 0.000 1.023 101 D CB 0.085 40.972 40.800 0.144 0.000 1.100 101 D HN 0.040 nan 8.370 nan 0.000 0.487 102 K N 0.072 120.530 120.400 0.098 0.000 1.976 102 K HA -0.240 4.080 4.320 -0.000 0.000 0.233 102 K C 2.048 178.733 176.600 0.142 0.000 1.032 102 K CA 2.017 58.358 56.287 0.090 0.000 1.032 102 K CB -1.298 31.231 32.500 0.049 0.000 0.733 102 K HN 0.278 nan 8.250 nan 0.000 0.448 103 V N 0.871 120.844 119.914 0.099 0.000 2.311 103 V HA -0.352 3.768 4.120 -0.000 0.000 0.259 103 V C 2.573 178.725 176.094 0.097 0.000 1.086 103 V CA 2.448 64.799 62.300 0.086 0.000 1.078 103 V CB -1.713 30.144 31.823 0.057 0.000 0.668 103 V HN 0.474 nan 8.190 nan 0.000 0.452 104 A N 0.569 123.451 122.820 0.104 0.000 1.852 104 A HA -0.285 4.035 4.320 -0.000 0.000 0.217 104 A C 2.111 179.767 177.584 0.120 0.000 1.215 104 A CA 2.499 54.594 52.037 0.098 0.000 0.641 104 A CB -1.089 17.975 19.000 0.107 0.000 0.838 104 A HN 0.629 nan 8.150 nan 0.000 0.450 105 F N 1.017 120.983 119.950 0.028 0.000 2.063 105 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 105 F C 2.602 178.415 175.800 0.020 0.000 1.109 105 F CA 2.604 60.624 58.000 0.032 0.000 1.212 105 F CB -0.650 38.360 39.000 0.016 0.000 0.973 105 F HN 0.244 nan 8.300 nan 0.000 0.480 106 T N 0.330 115.052 114.554 0.280 0.000 2.849 106 T HA -0.194 4.156 4.350 -0.000 0.000 0.270 106 T C 2.047 176.766 174.700 0.032 0.000 1.066 106 T CA 1.152 63.346 62.100 0.158 0.000 1.130 106 T CB -0.657 68.286 68.868 0.125 0.000 0.864 106 T HN 0.425 nan 8.240 nan 0.000 0.481 107 A N 0.915 123.749 122.820 0.023 0.000 1.897 107 A HA 0.108 4.428 4.320 -0.000 0.000 0.215 107 A C 2.229 179.788 177.584 -0.042 0.000 1.181 107 A CA 0.910 52.945 52.037 -0.004 0.000 0.620 107 A CB -0.668 18.338 19.000 0.009 0.000 0.821 107 A HN 0.456 nan 8.150 nan 0.000 0.443 108 L N -0.388 120.778 121.223 -0.095 0.000 2.042 108 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 108 L C 2.522 179.343 176.870 -0.083 0.000 1.076 108 L CA 1.194 55.962 54.840 -0.121 0.000 0.749 108 L CB -0.623 41.300 42.059 -0.227 0.000 0.893 108 L HN 0.237 nan 8.230 nan 0.000 0.432 109 V N -0.526 119.282 119.914 -0.177 0.000 2.282 109 V HA -0.311 3.809 4.120 -0.000 0.000 0.249 109 V C 2.565 178.648 176.094 -0.019 0.000 1.057 109 V CA 1.764 63.989 62.300 -0.124 0.000 1.032 109 V CB -0.545 31.168 31.823 -0.183 0.000 0.645 109 V HN 0.442 nan 8.190 nan 0.000 0.447 110 E N 0.665 120.850 120.200 -0.024 0.000 2.007 110 E HA -0.268 4.082 4.350 -0.000 0.000 0.203 110 E C 2.231 178.833 176.600 0.004 0.000 1.020 110 E CA 1.758 58.154 56.400 -0.006 0.000 0.845 110 E CB -0.476 29.220 29.700 -0.006 0.000 0.779 110 E HN 0.616 nan 8.360 nan 0.000 0.466 111 K N 0.524 120.922 120.400 -0.004 0.000 2.173 111 K HA -0.167 4.153 4.320 -0.000 0.000 0.207 111 K C 2.100 178.701 176.600 0.002 0.000 1.046 111 K CA 1.405 57.688 56.287 -0.006 0.000 0.929 111 K CB -0.190 32.299 32.500 -0.018 0.000 0.720 111 K HN 0.122 nan 8.250 nan 0.000 0.453 112 A N 1.721 124.559 122.820 0.031 0.000 1.854 112 A HA -0.162 4.158 4.320 -0.000 0.000 0.214 112 A C 1.989 179.609 177.584 0.059 0.000 1.192 112 A CA 1.406 53.476 52.037 0.056 0.000 0.611 112 A CB -0.378 18.744 19.000 0.203 0.000 0.832 112 A HN 0.210 nan 8.150 nan 0.000 0.442 113 K N 0.478 120.917 120.400 0.064 0.000 2.520 113 K HA -0.063 4.257 4.320 -0.000 0.000 0.198 113 K C 1.042 177.656 176.600 0.023 0.000 1.045 113 K CA 0.770 57.083 56.287 0.044 0.000 0.934 113 K CB -0.459 32.055 32.500 0.023 0.000 0.766 113 K HN 0.373 nan 8.250 nan 0.000 0.483 114 A N 0.471 123.300 122.820 0.015 0.000 2.167 114 A HA 0.043 4.363 4.320 -0.000 0.000 0.220 114 A C 1.579 179.165 177.584 0.003 0.000 1.548 114 A CA 0.822 52.861 52.037 0.004 0.000 1.583 114 A CB -0.945 18.053 19.000 -0.004 0.000 0.761 114 A HN 0.478 nan 8.150 nan 0.000 0.627 115 A N -0.373 122.453 122.820 0.010 0.000 2.015 115 A HA 0.189 4.509 4.320 -0.000 0.000 0.219 115 A C 1.177 178.762 177.584 0.001 0.000 1.163 115 A CA 0.741 52.784 52.037 0.009 0.000 0.646 115 A CB -0.114 18.898 19.000 0.019 0.000 0.806 115 A HN 0.499 nan 8.150 nan 0.000 0.448 116 L N -2.256 118.967 121.223 0.001 0.000 2.544 116 L HA 0.792 5.132 4.340 -0.000 0.000 0.256 116 L C 0.487 177.355 176.870 -0.004 0.000 1.097 116 L CA 0.481 55.321 54.840 -0.001 0.000 0.812 116 L CB 1.081 43.141 42.059 0.001 0.000 1.440 116 L HN 0.357 nan 8.230 nan 0.000 0.496 117 A N 0.000 122.818 122.820 -0.004 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 117 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486