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 2qoz_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 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 R N 0.993 121.488 120.500 -0.009 0.000 2.446 2 R HA 0.354 4.694 4.340 -0.000 0.000 0.314 2 R C -0.260 176.033 176.300 -0.012 0.000 1.003 2 R CA 0.324 56.417 56.100 -0.011 0.000 1.018 2 R CB 0.183 30.477 30.300 -0.010 0.000 0.945 2 R HN 0.202 nan 8.270 nan 0.000 0.419 3 V N 6.126 126.031 119.914 -0.014 0.000 2.686 3 V HA -0.011 4.109 4.120 -0.000 0.000 0.295 3 V C 1.505 177.588 176.094 -0.018 0.000 1.055 3 V CA -0.161 62.129 62.300 -0.016 0.000 1.050 3 V CB 1.445 33.257 31.823 -0.017 0.000 0.984 3 V HN 0.906 nan 8.190 nan 0.000 0.482 4 K N 2.501 122.891 120.400 -0.018 0.000 1.990 4 K HA -0.214 4.106 4.320 -0.000 0.000 0.225 4 K C 1.612 178.196 176.600 -0.026 0.000 1.053 4 K CA 2.260 58.535 56.287 -0.020 0.000 0.982 4 K CB -0.196 32.293 32.500 -0.019 0.000 0.734 4 K HN 0.616 nan 8.250 nan 0.000 0.448 5 R N -1.173 119.308 120.500 -0.031 0.000 3.989 5 R HA -0.199 4.141 4.340 -0.000 0.000 0.377 5 R C 0.782 177.053 176.300 -0.048 0.000 1.158 5 R CA 0.554 56.628 56.100 -0.043 0.000 1.035 5 R CB -1.774 28.500 30.300 -0.044 0.000 1.557 5 R HN 0.537 nan 8.270 nan 0.000 0.551 6 G N 0.011 108.789 108.800 -0.037 0.000 2.620 6 G HA2 0.046 4.006 3.960 -0.000 0.000 0.200 6 G HA3 0.046 4.006 3.960 -0.000 0.000 0.200 6 G C 1.282 176.160 174.900 -0.036 0.000 1.710 6 G CA 1.085 46.165 45.100 -0.034 0.000 0.919 6 G HN 0.345 nan 8.290 nan 0.000 0.455 7 V N 0.061 119.960 119.914 -0.025 0.000 2.370 7 V HA -0.268 3.852 4.120 -0.000 0.000 0.252 7 V C 2.757 178.833 176.094 -0.030 0.000 1.068 7 V CA 2.188 64.475 62.300 -0.021 0.000 1.061 7 V CB -0.983 30.832 31.823 -0.013 0.000 0.656 7 V HN 0.331 nan 8.190 nan 0.000 0.455 8 I N 2.132 122.681 120.570 -0.035 0.000 2.103 8 I HA -0.322 3.848 4.170 -0.000 0.000 0.241 8 I C 2.881 178.961 176.117 -0.062 0.000 1.036 8 I CA 2.822 64.097 61.300 -0.042 0.000 1.300 8 I CB -1.376 36.597 38.000 -0.045 0.000 1.010 8 I HN 0.398 nan 8.210 nan 0.000 0.406 9 A N 0.637 123.398 122.820 -0.099 0.000 1.854 9 A HA -0.173 4.147 4.320 -0.000 0.000 0.214 9 A C 2.301 179.799 177.584 -0.143 0.000 1.192 9 A CA 1.601 53.530 52.037 -0.180 0.000 0.611 9 A CB -0.750 18.091 19.000 -0.264 0.000 0.832 9 A HN 0.503 nan 8.150 nan 0.000 0.442 10 R N 0.208 120.666 120.500 -0.069 0.000 2.417 10 R HA 0.075 4.415 4.340 -0.000 0.000 0.220 10 R C 1.240 177.557 176.300 0.028 0.000 1.128 10 R CA 1.464 57.575 56.100 0.018 0.000 1.048 10 R CB -0.508 29.800 30.300 0.013 0.000 0.835 10 R HN 0.375 nan 8.270 nan 0.000 0.483 11 A N 1.644 124.467 122.820 0.006 0.000 1.997 11 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 11 A C 1.892 179.499 177.584 0.037 0.000 1.458 11 A CA 0.334 52.381 52.037 0.017 0.000 0.692 11 A CB -0.301 18.700 19.000 0.003 0.000 1.145 11 A HN 0.468 nan 8.150 nan 0.000 0.515 12 R N -0.517 119.995 120.500 0.020 0.000 2.303 12 R HA -0.112 4.228 4.340 -0.000 0.000 0.225 12 R C 1.658 178.021 176.300 0.104 0.000 1.114 12 R CA 1.736 57.866 56.100 0.049 0.000 1.007 12 R CB -0.746 29.566 30.300 0.020 0.000 0.861 12 R HN 0.785 nan 8.270 nan 0.000 0.471 13 H N 0.874 119.895 119.070 -0.080 0.000 2.329 13 H HA 0.061 4.617 4.556 -0.000 0.000 0.306 13 H C 1.491 176.797 175.328 -0.037 0.000 1.062 13 H CA 0.742 56.679 56.048 -0.186 0.000 1.364 13 H CB 0.299 29.885 29.762 -0.294 0.000 1.409 13 H HN 0.100 nan 8.280 nan 0.000 0.519 14 K N 1.167 121.622 120.400 0.091 0.000 2.574 14 K HA -0.095 4.225 4.320 -0.000 0.000 0.193 14 K C 1.927 178.566 176.600 0.066 0.000 1.035 14 K CA 0.310 56.626 56.287 0.048 0.000 0.982 14 K CB 0.246 32.763 32.500 0.029 0.000 0.795 14 K HN 0.140 nan 8.250 nan 0.000 0.491 15 K N 0.606 121.065 120.400 0.098 0.000 1.991 15 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 15 K C 1.764 178.429 176.600 0.109 0.000 1.038 15 K CA 1.093 57.435 56.287 0.091 0.000 0.943 15 K CB -0.088 32.472 32.500 0.101 0.000 0.736 15 K HN -0.016 nan 8.250 nan 0.000 0.440 16 I N 2.095 122.779 120.570 0.189 0.000 2.208 16 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 16 I C 2.330 178.536 176.117 0.149 0.000 1.097 16 I CA 0.734 62.152 61.300 0.196 0.000 1.363 16 I CB -0.506 37.725 38.000 0.386 0.000 1.051 16 I HN 0.267 nan 8.210 nan 0.000 0.413 17 L N 0.498 121.835 121.223 0.189 0.000 2.189 17 L HA -0.226 4.114 4.340 -0.000 0.000 0.214 17 L C 2.226 179.112 176.870 0.026 0.000 1.097 17 L CA 1.940 56.847 54.840 0.113 0.000 0.764 17 L CB -0.771 41.336 42.059 0.080 0.000 0.900 17 L HN 0.190 nan 8.230 nan 0.000 0.436 18 K N -0.935 119.478 120.400 0.021 0.000 2.242 18 K HA -0.006 4.314 4.320 -0.000 0.000 0.200 18 K C 1.839 178.405 176.600 -0.055 0.000 1.050 18 K CA 0.750 57.025 56.287 -0.020 0.000 0.981 18 K CB 0.039 32.538 32.500 -0.002 0.000 0.795 18 K HN 0.509 nan 8.250 nan 0.000 0.477 19 Q N -0.101 119.682 119.800 -0.028 0.000 2.364 19 Q HA -0.028 4.312 4.340 -0.000 0.000 0.209 19 Q C 0.322 176.236 176.000 -0.143 0.000 0.977 19 Q CA 0.839 56.613 55.803 -0.048 0.000 0.885 19 Q CB 0.116 28.853 28.738 -0.003 0.000 0.941 19 Q HN 0.199 nan 8.270 nan 0.000 0.464 20 A N 1.341 124.040 122.820 -0.201 0.000 3.173 20 A HA 0.203 4.522 4.320 -0.000 0.000 0.304 20 A C -0.412 176.756 177.584 -0.692 0.000 1.318 20 A CA -0.365 51.359 52.037 -0.521 0.000 1.069 20 A CB 0.148 19.083 19.000 -0.108 0.000 1.147 20 A HN -0.149 nan 8.150 nan 0.000 0.547 21 K N 0.100 120.116 120.400 -0.640 0.000 2.235 21 K HA 0.573 4.893 4.320 -0.000 0.000 0.266 21 K C 0.761 177.132 176.600 -0.382 0.000 0.980 21 K CA 0.355 56.411 56.287 -0.386 0.000 0.849 21 K CB 1.502 33.888 32.500 -0.191 0.000 1.098 21 K HN 1.089 nan 8.250 nan 0.000 0.445 22 G N 2.623 111.319 108.800 -0.173 0.000 2.148 22 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.203 22 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.203 22 G C -0.420 174.642 174.900 0.271 0.000 0.993 22 G CA -0.354 44.761 45.100 0.026 0.000 0.661 22 G HN 0.564 nan 8.290 nan 0.000 0.518 23 Y N -0.221 120.112 120.300 0.056 0.000 2.330 23 Y HA 0.523 5.073 4.550 -0.000 0.000 0.336 23 Y C 0.744 176.711 175.900 0.112 0.000 1.036 23 Y CA -1.647 56.495 58.100 0.070 0.000 1.125 23 Y CB 1.039 39.519 38.460 0.033 0.000 1.194 23 Y HN 0.193 nan 8.280 nan 0.000 0.469 24 Y N 2.885 123.278 120.300 0.154 0.000 2.480 24 Y HA 0.392 4.942 4.550 -0.000 0.000 0.338 24 Y C 0.670 176.612 175.900 0.071 0.000 1.220 24 Y CA 0.713 58.862 58.100 0.083 0.000 1.430 24 Y CB 0.259 38.747 38.460 0.047 0.000 1.311 24 Y HN 0.864 nan 8.280 nan 0.000 0.575 25 G N 2.884 111.321 108.800 -0.605 0.000 2.697 25 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.240 25 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.240 25 G C 0.711 175.496 174.900 -0.193 0.000 1.346 25 G CA 0.149 44.895 45.100 -0.591 0.000 0.887 25 G HN 1.608 nan 8.290 nan 0.000 0.569 26 A N -0.431 122.297 122.820 -0.153 0.000 2.186 26 A HA -0.041 4.279 4.320 -0.000 0.000 0.219 26 A C 2.312 179.885 177.584 -0.018 0.000 1.159 26 A CA 2.076 54.075 52.037 -0.063 0.000 0.680 26 A CB -0.441 18.525 19.000 -0.057 0.000 0.787 26 A HN 0.759 nan 8.150 nan 0.000 0.467 27 R N 0.084 120.578 120.500 -0.011 0.000 2.316 27 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 27 R C 1.777 178.179 176.300 0.170 0.000 1.137 27 R CA 1.540 57.693 56.100 0.089 0.000 1.012 27 R CB -0.286 30.083 30.300 0.114 0.000 0.859 27 R HN 0.756 nan 8.270 nan 0.000 0.474 28 S N -1.460 114.293 115.700 0.089 0.000 2.663 28 S HA 0.164 4.634 4.470 -0.000 0.000 0.247 28 S C 1.526 176.134 174.600 0.013 0.000 1.074 28 S CA -0.692 57.528 58.200 0.032 0.000 0.955 28 S CB 0.449 63.656 63.200 0.011 0.000 0.901 28 S HN 0.077 nan 8.310 nan 0.000 0.505 29 R N 1.258 121.767 120.500 0.014 0.000 2.055 29 R HA 0.417 4.757 4.340 -0.000 0.000 0.221 29 R C 1.213 177.519 176.300 0.010 0.000 1.154 29 R CA 0.719 56.823 56.100 0.007 0.000 0.975 29 R CB -0.788 29.512 30.300 0.001 0.000 0.869 29 R HN 0.296 nan 8.270 nan 0.000 0.437 30 V N -0.252 119.668 119.914 0.011 0.000 3.641 30 V HA -0.059 4.061 4.120 -0.000 0.000 0.286 30 V C 0.513 176.643 176.094 0.060 0.000 1.027 30 V CA 0.182 62.496 62.300 0.023 0.000 1.032 30 V CB 1.151 32.979 31.823 0.009 0.000 1.238 30 V HN 0.297 nan 8.190 nan 0.000 0.439 31 Y N 0.323 120.581 120.300 -0.071 0.000 2.569 31 Y HA 0.241 4.791 4.550 -0.000 0.000 0.278 31 Y C 2.393 178.307 175.900 0.025 0.000 1.130 31 Y CA 1.024 59.080 58.100 -0.073 0.000 1.280 31 Y CB -0.293 38.005 38.460 -0.270 0.000 1.379 31 Y HN 0.561 nan 8.280 nan 0.000 0.508 32 R N 0.161 120.567 120.500 -0.157 0.000 2.208 32 R HA -0.241 4.099 4.340 -0.000 0.000 0.262 32 R C 2.043 178.231 176.300 -0.187 0.000 1.166 32 R CA 2.650 58.625 56.100 -0.209 0.000 0.987 32 R CB -0.820 29.464 30.300 -0.026 0.000 0.887 32 R HN 0.521 nan 8.270 nan 0.000 0.459 33 V N -3.840 116.005 119.914 -0.114 0.000 2.795 33 V HA 0.257 4.377 4.120 -0.000 0.000 0.243 33 V C 2.031 178.100 176.094 -0.042 0.000 1.069 33 V CA 1.041 63.304 62.300 -0.062 0.000 1.089 33 V CB -0.216 31.582 31.823 -0.042 0.000 0.756 33 V HN 0.198 nan 8.190 nan 0.000 0.471 34 A N -0.267 122.530 122.820 -0.038 0.000 2.139 34 A HA -0.110 4.210 4.320 -0.000 0.000 0.221 34 A C 1.972 179.564 177.584 0.013 0.000 1.159 34 A CA 2.184 54.241 52.037 0.034 0.000 0.662 34 A CB -0.824 18.208 19.000 0.053 0.000 0.796 34 A HN 0.760 nan 8.150 nan 0.000 0.463 35 F N -0.076 119.706 119.950 -0.279 0.000 2.164 35 F HA -0.018 4.509 4.527 -0.000 0.000 0.287 35 F C 2.439 178.151 175.800 -0.147 0.000 1.086 35 F CA 1.540 59.384 58.000 -0.260 0.000 1.249 35 F CB -0.367 38.313 39.000 -0.533 0.000 1.059 35 F HN 0.225 nan 8.300 nan 0.000 0.490 36 Q N 0.461 120.302 119.800 0.069 0.000 2.308 36 Q HA -0.200 4.140 4.340 -0.000 0.000 0.209 36 Q C 2.201 178.130 176.000 -0.118 0.000 0.985 36 Q CA 1.164 56.959 55.803 -0.015 0.000 0.881 36 Q CB -0.454 28.290 28.738 0.009 0.000 0.917 36 Q HN 0.563 nan 8.270 nan 0.000 0.443 37 A N 0.296 123.059 122.820 -0.095 0.000 1.854 37 A HA -0.090 4.230 4.320 -0.000 0.000 0.214 37 A C 2.317 179.835 177.584 -0.109 0.000 1.192 37 A CA 0.991 52.966 52.037 -0.103 0.000 0.611 37 A CB -0.652 18.352 19.000 0.007 0.000 0.832 37 A HN 0.181 nan 8.150 nan 0.000 0.442 38 V N 0.959 120.828 119.914 -0.074 0.000 2.233 38 V HA -0.273 3.847 4.120 -0.000 0.000 0.247 38 V C 2.473 178.440 176.094 -0.212 0.000 1.050 38 V CA 1.945 64.190 62.300 -0.091 0.000 1.010 38 V CB -0.725 31.011 31.823 -0.145 0.000 0.637 38 V HN 0.521 nan 8.190 nan 0.000 0.444 39 I N -0.218 120.129 120.570 -0.372 0.000 2.121 39 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 39 I C 2.549 178.510 176.117 -0.261 0.000 1.047 39 I CA 1.971 63.067 61.300 -0.341 0.000 1.308 39 I CB -1.379 36.403 38.000 -0.365 0.000 1.015 39 I HN 0.346 nan 8.210 nan 0.000 0.410 40 K N 0.768 120.995 120.400 -0.289 0.000 2.009 40 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 40 K C 2.196 178.505 176.600 -0.485 0.000 1.049 40 K CA 1.748 57.780 56.287 -0.424 0.000 0.929 40 K CB -0.554 31.689 32.500 -0.427 0.000 0.714 40 K HN 0.348 nan 8.250 nan 0.000 0.440 41 A N 0.545 123.198 122.820 -0.278 0.000 1.884 41 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 41 A C 2.450 180.017 177.584 -0.028 0.000 1.197 41 A CA 2.622 54.608 52.037 -0.085 0.000 0.637 41 A CB -1.364 17.652 19.000 0.026 0.000 0.827 41 A HN 0.471 nan 8.150 nan 0.000 0.450 42 G N -1.180 107.585 108.800 -0.058 0.000 2.440 42 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 42 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 42 G C 1.595 176.508 174.900 0.021 0.000 1.154 42 G CA 1.088 46.184 45.100 -0.007 0.000 0.767 42 G HN 0.682 nan 8.290 nan 0.000 0.552 43 Q N -0.576 119.176 119.800 -0.079 0.000 2.061 43 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 43 Q C 2.291 178.340 176.000 0.082 0.000 0.984 43 Q CA 1.582 57.342 55.803 -0.072 0.000 0.846 43 Q CB -0.383 28.228 28.738 -0.211 0.000 0.902 43 Q HN 0.722 nan 8.270 nan 0.000 0.421 44 Y N 0.418 120.723 120.300 0.009 0.000 2.036 44 Y HA -0.339 4.211 4.550 -0.000 0.000 0.273 44 Y C 2.709 178.635 175.900 0.044 0.000 1.135 44 Y CA 0.259 58.367 58.100 0.012 0.000 1.106 44 Y CB -0.423 38.027 38.460 -0.017 0.000 0.976 44 Y HN 0.222 nan 8.280 nan 0.000 0.483 45 A N -0.040 122.916 122.820 0.226 0.000 1.929 45 A HA -0.359 3.961 4.320 -0.000 0.000 0.221 45 A C 1.966 179.626 177.584 0.127 0.000 1.211 45 A CA 2.318 54.432 52.037 0.128 0.000 0.657 45 A CB -1.683 17.374 19.000 0.096 0.000 0.827 45 A HN 0.703 nan 8.150 nan 0.000 0.462 46 Y N -0.113 120.210 120.300 0.038 0.000 2.036 46 Y HA -0.288 4.262 4.550 -0.000 0.000 0.273 46 Y C 2.727 178.640 175.900 0.021 0.000 1.135 46 Y CA 2.502 60.615 58.100 0.022 0.000 1.106 46 Y CB -0.306 38.163 38.460 0.014 0.000 0.976 46 Y HN 0.314 nan 8.280 nan 0.000 0.483 47 R N 0.424 121.173 120.500 0.415 0.000 2.094 47 R HA -0.220 4.120 4.340 -0.000 0.000 0.239 47 R C 1.710 178.076 176.300 0.109 0.000 1.137 47 R CA 2.350 58.604 56.100 0.256 0.000 0.943 47 R CB -0.670 29.737 30.300 0.177 0.000 0.850 47 R HN 0.430 nan 8.270 nan 0.000 0.433 48 D N -0.016 120.428 120.400 0.072 0.000 2.218 48 D HA -0.150 4.490 4.640 -0.000 0.000 0.204 48 D C 1.890 178.167 176.300 -0.038 0.000 0.976 48 D CA 0.825 54.818 54.000 -0.012 0.000 0.853 48 D CB -0.242 40.538 40.800 -0.032 0.000 0.939 48 D HN 0.138 nan 8.370 nan 0.000 0.481 49 R N 0.420 120.905 120.500 -0.025 0.000 2.249 49 R HA -0.053 4.287 4.340 -0.000 0.000 0.230 49 R C 1.557 177.812 176.300 -0.074 0.000 1.121 49 R CA 1.067 57.125 56.100 -0.070 0.000 0.997 49 R CB 0.122 30.343 30.300 -0.133 0.000 0.867 49 R HN 0.004 nan 8.270 nan 0.000 0.465 50 R N -1.422 119.049 120.500 -0.050 0.000 2.225 50 R HA 0.200 4.540 4.340 -0.000 0.000 0.194 50 R C 1.954 178.223 176.300 -0.051 0.000 0.957 50 R CA 0.531 56.608 56.100 -0.038 0.000 1.042 50 R CB 0.025 30.323 30.300 -0.003 0.000 1.004 50 R HN 0.230 nan 8.270 nan 0.000 0.509 51 Q N 0.354 120.115 119.800 -0.065 0.000 2.124 51 Q HA -0.116 4.224 4.340 -0.000 0.000 0.202 51 Q C 1.985 177.887 176.000 -0.163 0.000 0.977 51 Q CA 1.216 56.959 55.803 -0.100 0.000 0.850 51 Q CB -0.086 28.589 28.738 -0.105 0.000 0.901 51 Q HN 0.218 nan 8.270 nan 0.000 0.429 52 R N 1.652 122.037 120.500 -0.191 0.000 2.096 52 R HA -0.188 4.152 4.340 -0.000 0.000 0.240 52 R C 1.759 177.911 176.300 -0.246 0.000 1.139 52 R CA 1.725 57.639 56.100 -0.310 0.000 0.952 52 R CB -0.014 30.137 30.300 -0.248 0.000 0.854 52 R HN 0.133 nan 8.270 nan 0.000 0.436 53 K N -0.256 120.080 120.400 -0.106 0.000 2.281 53 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 53 K C 2.229 178.793 176.600 -0.060 0.000 1.046 53 K CA 1.427 57.698 56.287 -0.027 0.000 0.938 53 K CB -0.019 32.487 32.500 0.009 0.000 0.737 53 K HN 0.303 nan 8.250 nan 0.000 0.458 54 R N 0.746 121.183 120.500 -0.105 0.000 2.051 54 R HA 0.014 4.354 4.340 -0.000 0.000 0.218 54 R C 2.378 178.579 176.300 -0.165 0.000 1.188 54 R CA 0.619 56.659 56.100 -0.101 0.000 0.992 54 R CB -0.327 29.925 30.300 -0.080 0.000 0.883 54 R HN 0.138 nan 8.270 nan 0.000 0.444 55 Q N 0.515 120.188 119.800 -0.212 0.000 2.103 55 Q HA -0.256 4.084 4.340 -0.000 0.000 0.213 55 Q C 2.015 177.857 176.000 -0.264 0.000 1.008 55 Q CA 2.103 57.758 55.803 -0.247 0.000 0.879 55 Q CB -0.416 28.124 28.738 -0.330 0.000 0.946 55 Q HN 0.346 nan 8.270 nan 0.000 0.413 56 F N 0.369 120.025 119.950 -0.490 0.000 2.095 56 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 56 F C 2.870 177.870 175.800 -1.333 0.000 1.104 56 F CA 0.788 58.230 58.000 -0.929 0.000 1.232 56 F CB -0.119 38.275 39.000 -1.010 0.000 0.987 56 F HN 0.118 nan 8.300 nan 0.000 0.475 57 R N 0.802 120.878 120.500 -0.706 0.000 2.113 57 R HA -0.255 4.085 4.340 -0.000 0.000 0.231 57 R C 2.125 178.367 176.300 -0.095 0.000 1.129 57 R CA 2.311 58.257 56.100 -0.256 0.000 0.915 57 R CB -0.618 29.691 30.300 0.016 0.000 0.837 57 R HN 0.288 nan 8.270 nan 0.000 0.430 58 Q N 0.391 120.128 119.800 -0.104 0.000 2.217 58 Q HA -0.201 4.139 4.340 -0.000 0.000 0.209 58 Q C 2.086 178.028 176.000 -0.097 0.000 0.988 58 Q CA 1.591 57.346 55.803 -0.080 0.000 0.878 58 Q CB -0.259 28.429 28.738 -0.083 0.000 0.909 58 Q HN 0.398 nan 8.270 nan 0.000 0.424 59 L N -0.242 120.884 121.223 -0.161 0.000 1.994 59 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 59 L C 1.720 178.560 176.870 -0.049 0.000 1.071 59 L CA 1.881 56.640 54.840 -0.135 0.000 0.745 59 L CB -0.950 41.010 42.059 -0.164 0.000 0.892 59 L HN 0.439 nan 8.230 nan 0.000 0.431 60 W N 0.886 122.174 121.300 -0.021 0.000 2.332 60 W HA -0.225 4.435 4.660 0.000 0.000 0.321 60 W C 2.773 179.247 176.519 -0.075 0.000 1.219 60 W CA 1.093 58.404 57.345 -0.057 0.000 1.277 60 W CB -1.377 28.058 29.460 -0.041 0.000 1.161 60 W HN 0.182 nan 8.180 nan 0.000 0.476 61 I N 0.761 121.422 120.570 0.152 0.000 2.300 61 I HA -0.358 3.812 4.170 -0.000 0.000 0.252 61 I C 2.535 178.536 176.117 -0.193 0.000 1.119 61 I CA 1.649 62.869 61.300 -0.133 0.000 1.384 61 I CB -1.017 36.824 38.000 -0.264 0.000 1.062 61 I HN -0.123 nan 8.210 nan 0.000 0.426 62 A N 1.163 123.929 122.820 -0.090 0.000 1.902 62 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 62 A C 2.405 179.964 177.584 -0.042 0.000 1.181 62 A CA 1.722 53.713 52.037 -0.076 0.000 0.623 62 A CB -0.448 18.520 19.000 -0.053 0.000 0.818 62 A HN 0.406 nan 8.150 nan 0.000 0.443 63 R N -0.536 119.957 120.500 -0.011 0.000 2.057 63 R HA 0.044 4.384 4.340 -0.000 0.000 0.224 63 R C 1.943 178.246 176.300 0.006 0.000 1.136 63 R CA 1.075 57.166 56.100 -0.015 0.000 0.968 63 R CB -0.556 29.727 30.300 -0.028 0.000 0.863 63 R HN 0.397 nan 8.270 nan 0.000 0.433 64 I N 2.322 122.926 120.570 0.057 0.000 2.121 64 I HA -0.393 3.777 4.170 -0.000 0.000 0.243 64 I C 2.111 178.400 176.117 0.286 0.000 1.047 64 I CA 1.891 63.315 61.300 0.206 0.000 1.308 64 I CB -1.611 36.609 38.000 0.367 0.000 1.015 64 I HN 0.267 nan 8.210 nan 0.000 0.410 65 N N 1.212 120.034 118.700 0.203 0.000 2.039 65 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 65 N C 1.860 177.450 175.510 0.134 0.000 1.044 65 N CA 2.198 55.390 53.050 0.236 0.000 0.847 65 N CB -0.341 38.198 38.487 0.086 0.000 1.030 65 N HN 0.333 nan 8.380 nan 0.000 0.422 66 A N 0.123 122.980 122.820 0.061 0.000 1.997 66 A HA -0.114 4.206 4.320 -0.000 0.000 0.221 66 A C 2.287 179.896 177.584 0.042 0.000 1.172 66 A CA 2.273 54.331 52.037 0.036 0.000 0.645 66 A CB -1.332 17.671 19.000 0.006 0.000 0.813 66 A HN 0.566 nan 8.150 nan 0.000 0.454 67 A N -0.320 122.528 122.820 0.047 0.000 1.823 67 A HA 0.255 4.575 4.320 -0.000 0.000 0.214 67 A C 2.575 180.257 177.584 0.164 0.000 1.225 67 A CA 2.051 54.136 52.037 0.081 0.000 0.604 67 A CB -1.406 17.540 19.000 -0.090 0.000 0.878 67 A HN 1.231 nan 8.150 nan 0.000 0.450 68 A N -0.571 122.310 122.820 0.101 0.000 1.958 68 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 68 A C 2.188 179.742 177.584 -0.051 0.000 1.178 68 A CA 2.479 54.410 52.037 -0.178 0.000 0.642 68 A CB -0.530 18.204 19.000 -0.443 0.000 0.816 68 A HN 0.480 nan 8.150 nan 0.000 0.453 69 R N -0.618 119.902 120.500 0.034 0.000 2.080 69 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 69 R C 2.415 178.727 176.300 0.020 0.000 1.137 69 R CA 2.117 58.240 56.100 0.039 0.000 0.943 69 R CB -0.684 29.649 30.300 0.056 0.000 0.846 69 R HN 0.686 nan 8.270 nan 0.000 0.431 70 Q N -0.181 119.637 119.800 0.029 0.000 2.197 70 Q HA -0.238 4.102 4.340 -0.000 0.000 0.211 70 Q C 1.043 177.048 176.000 0.009 0.000 0.993 70 Q CA 2.315 58.134 55.803 0.026 0.000 0.883 70 Q CB -0.110 28.654 28.738 0.045 0.000 0.916 70 Q HN 0.380 nan 8.270 nan 0.000 0.418 71 N N -1.535 117.158 118.700 -0.012 0.000 2.174 71 N HA 0.113 4.853 4.740 -0.000 0.000 0.191 71 N C 0.857 176.343 175.510 -0.039 0.000 1.059 71 N CA 1.641 54.663 53.050 -0.047 0.000 0.889 71 N CB -0.221 38.193 38.487 -0.122 0.000 1.069 71 N HN 0.310 nan 8.380 nan 0.000 0.461 72 G N -1.478 107.293 108.800 -0.049 0.000 4.657 72 G HA2 0.247 4.207 3.960 -0.000 0.000 0.213 72 G HA3 0.247 4.207 3.960 -0.000 0.000 0.213 72 G C -0.922 173.969 174.900 -0.015 0.000 0.912 72 G CA -0.217 44.868 45.100 -0.025 0.000 0.815 72 G HN 0.227 nan 8.290 nan 0.000 0.384 73 I N 2.098 122.656 120.570 -0.020 0.000 2.647 73 I HA 0.700 4.870 4.170 -0.000 0.000 0.295 73 I C 0.012 176.168 176.117 0.066 0.000 1.078 73 I CA -1.084 60.229 61.300 0.021 0.000 1.048 73 I CB 2.262 40.278 38.000 0.025 0.000 1.239 73 I HN 0.098 nan 8.210 nan 0.000 0.421 74 S N 5.871 121.633 115.700 0.103 0.000 2.537 74 S HA 0.188 4.658 4.470 -0.000 0.000 0.275 74 S C 1.046 175.788 174.600 0.238 0.000 1.272 74 S CA -0.302 57.989 58.200 0.151 0.000 1.050 74 S CB 0.526 63.797 63.200 0.118 0.000 0.961 74 S HN 0.744 nan 8.310 nan 0.000 0.496 75 Y N 4.130 124.543 120.300 0.190 0.000 2.073 75 Y HA -0.350 4.200 4.550 -0.000 0.000 0.270 75 Y C 2.368 178.378 175.900 0.183 0.000 1.226 75 Y CA 2.567 60.826 58.100 0.265 0.000 1.117 75 Y CB -1.138 37.438 38.460 0.193 0.000 0.939 75 Y HN 0.772 nan 8.280 nan 0.000 0.504 76 S N -0.041 115.739 115.700 0.134 0.000 2.381 76 S HA -0.296 4.174 4.470 -0.000 0.000 0.230 76 S C 1.840 176.393 174.600 -0.078 0.000 1.052 76 S CA 2.159 60.362 58.200 0.005 0.000 1.068 76 S CB -0.336 62.919 63.200 0.092 0.000 0.918 76 S HN 0.548 nan 8.310 nan 0.000 0.448 77 K N -0.242 120.159 120.400 0.001 0.000 2.202 77 K HA 0.170 4.490 4.320 -0.000 0.000 0.201 77 K C 1.870 178.480 176.600 0.017 0.000 1.051 77 K CA 0.471 56.759 56.287 0.002 0.000 0.977 77 K CB -0.263 32.261 32.500 0.039 0.000 0.792 77 K HN 0.394 nan 8.250 nan 0.000 0.469 78 F N 2.277 122.171 119.950 -0.094 0.000 2.043 78 F HA -0.309 4.218 4.527 -0.000 0.000 0.297 78 F C 2.137 177.856 175.800 -0.135 0.000 1.121 78 F CA 1.164 59.114 58.000 -0.083 0.000 1.199 78 F CB -0.051 38.938 39.000 -0.019 0.000 0.968 78 F HN -0.069 nan 8.300 nan 0.000 0.478 79 I N 1.396 121.582 120.570 -0.641 0.000 2.286 79 I HA -0.336 3.834 4.170 -0.000 0.000 0.248 79 I C 2.077 177.950 176.117 -0.407 0.000 1.115 79 I CA 2.050 62.906 61.300 -0.740 0.000 1.392 79 I CB -1.355 36.153 38.000 -0.820 0.000 1.065 79 I HN 0.479 nan 8.210 nan 0.000 0.418 80 N N 0.339 118.876 118.700 -0.272 0.000 2.104 80 N HA -0.172 4.568 4.740 -0.000 0.000 0.190 80 N C 1.957 177.391 175.510 -0.127 0.000 1.024 80 N CA 1.405 54.361 53.050 -0.156 0.000 0.853 80 N CB -0.176 38.254 38.487 -0.094 0.000 1.008 80 N HN 0.455 nan 8.380 nan 0.000 0.424 81 G N 1.613 110.344 108.800 -0.116 0.000 2.434 81 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.214 81 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.214 81 G C 1.598 176.435 174.900 -0.104 0.000 1.202 81 G CA 0.536 45.594 45.100 -0.070 0.000 0.788 81 G HN 0.235 nan 8.290 nan 0.000 0.539 82 L N 0.680 121.789 121.223 -0.189 0.000 2.137 82 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 82 L C 2.740 179.526 176.870 -0.140 0.000 1.085 82 L CA 1.831 56.558 54.840 -0.187 0.000 0.760 82 L CB -0.456 41.398 42.059 -0.341 0.000 0.893 82 L HN 0.299 nan 8.230 nan 0.000 0.434 83 K N 1.408 121.717 120.400 -0.152 0.000 1.965 83 K HA -0.171 4.149 4.320 -0.000 0.000 0.214 83 K C 1.836 178.393 176.600 -0.072 0.000 1.046 83 K CA 1.650 57.872 56.287 -0.108 0.000 0.944 83 K CB -0.278 32.156 32.500 -0.110 0.000 0.726 83 K HN 0.014 nan 8.250 nan 0.000 0.441 84 K N 0.227 120.588 120.400 -0.064 0.000 2.585 84 K HA 0.031 4.351 4.320 -0.000 0.000 0.194 84 K C -0.074 176.503 176.600 -0.038 0.000 1.037 84 K CA 0.552 56.813 56.287 -0.043 0.000 0.964 84 K CB -0.096 32.383 32.500 -0.036 0.000 0.787 84 K HN 0.315 nan 8.250 nan 0.000 0.488 85 A N 1.545 124.338 122.820 -0.046 0.000 3.157 85 A HA 0.110 4.430 4.320 -0.000 0.000 0.276 85 A C 0.052 177.616 177.584 -0.033 0.000 1.524 85 A CA -0.257 51.758 52.037 -0.036 0.000 1.236 85 A CB -0.032 18.945 19.000 -0.038 0.000 1.173 85 A HN 0.128 nan 8.150 nan 0.000 0.595 86 S N 0.495 116.179 115.700 -0.027 0.000 3.339 86 S HA -0.156 4.314 4.470 -0.000 0.000 0.320 86 S C 1.305 175.889 174.600 -0.026 0.000 0.870 86 S CA 0.621 58.807 58.200 -0.023 0.000 1.365 86 S CB -1.683 61.507 63.200 -0.018 0.000 1.157 86 S HN 1.775 nan 8.310 nan 0.000 0.516 87 V N 1.708 121.604 119.914 -0.031 0.000 0.667 87 V HA -0.399 3.721 4.120 -0.000 0.000 0.092 87 V C 0.959 177.029 176.094 -0.040 0.000 1.121 87 V CA 2.156 64.436 62.300 -0.033 0.000 3.173 87 V CB -1.594 30.214 31.823 -0.024 0.000 0.373 87 V HN 1.287 nan 8.190 nan 0.000 0.354 88 E N 0.113 120.294 120.200 -0.032 0.000 2.513 88 E HA -0.237 4.113 4.350 -0.000 0.000 0.156 88 E C 0.463 177.038 176.600 -0.042 0.000 1.740 88 E CA 0.695 57.076 56.400 -0.031 0.000 0.646 88 E CB -0.709 28.972 29.700 -0.032 0.000 1.080 88 E HN 0.563 nan 8.360 nan 0.000 0.345 89 I N 2.404 122.953 120.570 -0.035 0.000 2.070 89 I HA -0.221 3.949 4.170 -0.000 0.000 0.224 89 I C 1.651 177.742 176.117 -0.044 0.000 1.049 89 I CA 1.951 63.226 61.300 -0.041 0.000 1.334 89 I CB -1.261 36.718 38.000 -0.034 0.000 1.095 89 I HN 0.598 nan 8.210 nan 0.000 0.391 90 D N -0.657 119.721 120.400 -0.037 0.000 2.978 90 D HA -0.217 4.423 4.640 -0.000 0.000 0.205 90 D C 0.602 176.859 176.300 -0.071 0.000 1.093 90 D CA 1.152 55.130 54.000 -0.037 0.000 1.006 90 D CB -0.612 40.187 40.800 -0.002 0.000 1.116 90 D HN 0.322 nan 8.370 nan 0.000 0.419 91 R N -1.566 118.887 120.500 -0.078 0.000 3.541 91 R HA -0.293 4.047 4.340 -0.000 0.000 0.594 91 R C 0.551 176.781 176.300 -0.116 0.000 0.241 91 R CA 1.791 57.825 56.100 -0.109 0.000 1.834 91 R CB -0.429 29.764 30.300 -0.178 0.000 0.914 91 R HN 0.233 nan 8.270 nan 0.000 0.604 92 K N -0.092 120.209 120.400 -0.164 0.000 2.355 92 K HA 0.203 4.523 4.320 -0.000 0.000 0.198 92 K C 1.611 177.950 176.600 -0.434 0.000 1.039 92 K CA 0.564 56.793 56.287 -0.097 0.000 1.075 92 K CB 0.353 32.932 32.500 0.132 0.000 0.870 92 K HN 0.427 nan 8.250 nan 0.000 0.540 93 I N 0.316 120.337 120.570 -0.915 0.000 2.556 93 I HA -0.122 4.048 4.170 -0.000 0.000 0.251 93 I C 1.216 176.890 176.117 -0.738 0.000 1.105 93 I CA 0.570 60.906 61.300 -1.607 0.000 1.436 93 I CB 0.298 37.158 38.000 -1.899 0.000 1.139 93 I HN 0.011 nan 8.210 nan 0.000 0.438 94 L N 1.731 122.686 121.223 -0.446 0.000 2.353 94 L HA -0.077 4.263 4.340 -0.000 0.000 0.220 94 L C 2.585 179.357 176.870 -0.164 0.000 1.133 94 L CA 1.626 56.324 54.840 -0.236 0.000 0.798 94 L CB -1.953 40.019 42.059 -0.146 0.000 0.922 94 L HN 0.364 nan 8.230 nan 0.000 0.445 95 A N 0.394 123.111 122.820 -0.173 0.000 2.264 95 A HA -0.168 4.152 4.320 -0.000 0.000 0.207 95 A C 1.689 179.177 177.584 -0.159 0.000 1.196 95 A CA 1.001 52.999 52.037 -0.065 0.000 0.778 95 A CB -0.814 18.205 19.000 0.032 0.000 0.779 95 A HN 0.609 nan 8.150 nan 0.000 0.483 96 D N 0.186 120.465 120.400 -0.201 0.000 2.312 96 D HA -0.168 4.472 4.640 -0.000 0.000 0.211 96 D C 1.506 177.694 176.300 -0.187 0.000 0.964 96 D CA 0.942 54.814 54.000 -0.213 0.000 0.877 96 D CB -0.739 39.925 40.800 -0.227 0.000 0.924 96 D HN 0.644 nan 8.370 nan 0.000 0.515 97 I N -2.149 118.355 120.570 -0.109 0.000 2.657 97 I HA -0.097 4.073 4.170 -0.000 0.000 0.261 97 I C 1.906 177.944 176.117 -0.132 0.000 1.212 97 I CA 1.108 62.397 61.300 -0.018 0.000 1.453 97 I CB -0.573 37.465 38.000 0.065 0.000 1.092 97 I HN 0.065 nan 8.210 nan 0.000 0.452 98 A N 0.574 123.115 122.820 -0.465 0.000 2.261 98 A HA 0.323 4.643 4.320 -0.000 0.000 0.208 98 A C 1.783 179.096 177.584 -0.452 0.000 1.223 98 A CA 0.724 52.155 52.037 -1.010 0.000 0.833 98 A CB -0.326 17.560 19.000 -1.857 0.000 0.830 98 A HN 0.393 nan 8.150 nan 0.000 0.483 99 V N -2.585 117.189 119.914 -0.234 0.000 3.177 99 V HA 0.223 4.343 4.120 -0.000 0.000 0.219 99 V C 0.398 176.508 176.094 0.027 0.000 1.344 99 V CA -0.075 62.134 62.300 -0.151 0.000 1.324 99 V CB -0.265 31.399 31.823 -0.266 0.000 1.165 99 V HN 0.465 nan 8.190 nan 0.000 0.510 100 F N 2.839 122.748 119.950 -0.067 0.000 2.444 100 F HA 0.275 4.802 4.527 -0.000 0.000 0.360 100 F C 0.651 176.439 175.800 -0.020 0.000 1.106 100 F CA 0.091 58.069 58.000 -0.037 0.000 1.170 100 F CB 0.418 39.397 39.000 -0.036 0.000 1.113 100 F HN 0.349 nan 8.300 nan 0.000 0.521 101 D N 4.275 124.783 120.400 0.180 0.000 3.133 101 D HA -0.211 4.429 4.640 -0.000 0.000 0.239 101 D C 0.825 177.196 176.300 0.118 0.000 1.136 101 D CA 0.380 54.441 54.000 0.102 0.000 0.898 101 D CB -0.074 40.768 40.800 0.069 0.000 0.959 101 D HN 0.718 nan 8.370 nan 0.000 0.415 102 K N 0.784 121.252 120.400 0.113 0.000 2.360 102 K HA -0.092 4.228 4.320 -0.000 0.000 0.201 102 K C 2.119 178.837 176.600 0.196 0.000 1.046 102 K CA 1.085 57.461 56.287 0.148 0.000 0.945 102 K CB 0.194 32.762 32.500 0.114 0.000 0.750 102 K HN 0.299 nan 8.250 nan 0.000 0.464 103 V N 1.429 121.417 119.914 0.123 0.000 2.324 103 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 103 V C 1.448 177.607 176.094 0.109 0.000 1.060 103 V CA 1.645 63.999 62.300 0.090 0.000 1.042 103 V CB -0.804 31.053 31.823 0.056 0.000 0.650 103 V HN 0.396 nan 8.190 nan 0.000 0.450 104 A N -1.208 121.695 122.820 0.138 0.000 2.327 104 A HA 0.446 4.766 4.320 -0.000 0.000 0.255 104 A C 0.935 178.700 177.584 0.302 0.000 1.099 104 A CA 0.305 52.435 52.037 0.154 0.000 0.801 104 A CB -0.156 18.926 19.000 0.136 0.000 1.062 104 A HN 1.074 nan 8.150 nan 0.000 0.496 105 F N -0.787 119.182 119.950 0.031 0.000 2.597 105 F HA -0.338 4.189 4.527 -0.000 0.000 0.617 105 F C 1.273 177.080 175.800 0.012 0.000 0.497 105 F CA 2.866 60.892 58.000 0.043 0.000 0.788 105 F CB -2.078 36.949 39.000 0.045 0.000 1.646 105 F HN 0.547 nan 8.300 nan 0.000 0.258 106 T N 1.147 115.464 114.554 -0.395 0.000 2.778 106 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 106 T C 2.083 176.555 174.700 -0.380 0.000 1.050 106 T CA 2.215 64.001 62.100 -0.523 0.000 1.137 106 T CB -0.808 67.978 68.868 -0.136 0.000 0.860 106 T HN 0.776 nan 8.240 nan 0.000 0.468 107 A N 1.022 123.721 122.820 -0.203 0.000 1.898 107 A HA 0.070 4.390 4.320 -0.000 0.000 0.216 107 A C 2.270 179.781 177.584 -0.122 0.000 1.181 107 A CA 0.988 52.953 52.037 -0.120 0.000 0.620 107 A CB -0.801 18.169 19.000 -0.050 0.000 0.819 107 A HN 0.468 nan 8.150 nan 0.000 0.442 108 L N -0.296 120.854 121.223 -0.121 0.000 2.051 108 L HA -0.249 4.091 4.340 -0.000 0.000 0.214 108 L C 2.537 179.415 176.870 0.013 0.000 1.076 108 L CA 1.453 56.290 54.840 -0.005 0.000 0.758 108 L CB -0.602 41.527 42.059 0.117 0.000 0.890 108 L HN 0.284 nan 8.230 nan 0.000 0.433 109 V N -0.792 118.972 119.914 -0.250 0.000 2.261 109 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 109 V C 2.396 178.426 176.094 -0.107 0.000 1.047 109 V CA 1.885 64.028 62.300 -0.262 0.000 1.015 109 V CB -0.476 31.016 31.823 -0.552 0.000 0.642 109 V HN 0.356 nan 8.190 nan 0.000 0.446 110 E N 0.128 120.250 120.200 -0.129 0.000 2.204 110 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 110 E C 1.966 178.546 176.600 -0.034 0.000 0.990 110 E CA 1.051 57.407 56.400 -0.073 0.000 0.821 110 E CB -0.198 29.457 29.700 -0.075 0.000 0.750 110 E HN 0.502 nan 8.360 nan 0.000 0.477 111 K N 0.308 120.696 120.400 -0.021 0.000 1.973 111 K HA 0.032 4.352 4.320 -0.000 0.000 0.210 111 K C 1.881 178.490 176.600 0.015 0.000 1.045 111 K CA 1.826 58.113 56.287 0.001 0.000 0.937 111 K CB -0.939 31.567 32.500 0.010 0.000 0.721 111 K HN 0.049 nan 8.250 nan 0.000 0.438 112 A N 1.118 123.969 122.820 0.051 0.000 1.902 112 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 112 A C 2.081 179.689 177.584 0.041 0.000 1.181 112 A CA 2.029 54.097 52.037 0.051 0.000 0.623 112 A CB -0.600 18.466 19.000 0.111 0.000 0.818 112 A HN 0.456 nan 8.150 nan 0.000 0.443 113 K N -0.553 119.873 120.400 0.043 0.000 2.077 113 K HA -0.265 4.055 4.320 -0.000 0.000 0.213 113 K C 2.222 178.826 176.600 0.007 0.000 1.051 113 K CA 1.720 58.019 56.287 0.019 0.000 0.929 113 K CB -0.355 32.142 32.500 -0.006 0.000 0.715 113 K HN 0.497 nan 8.250 nan 0.000 0.451 114 A N 0.750 123.570 122.820 0.001 0.000 1.930 114 A HA 0.024 4.344 4.320 -0.000 0.000 0.215 114 A C 2.283 179.865 177.584 -0.003 0.000 1.176 114 A CA 1.403 53.438 52.037 -0.003 0.000 0.632 114 A CB -0.535 18.461 19.000 -0.007 0.000 0.819 114 A HN 0.356 nan 8.150 nan 0.000 0.445 115 A N -0.164 122.655 122.820 -0.002 0.000 1.986 115 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 115 A C 1.266 178.846 177.584 -0.008 0.000 1.171 115 A CA 1.163 53.196 52.037 -0.007 0.000 0.640 115 A CB -0.577 18.416 19.000 -0.011 0.000 0.811 115 A HN 0.466 nan 8.150 nan 0.000 0.451 116 L N -0.459 120.763 121.223 -0.003 0.000 2.657 116 L HA 0.598 4.938 4.340 -0.000 0.000 0.239 116 L C 0.169 177.038 176.870 -0.001 0.000 1.215 116 L CA 0.022 54.860 54.840 -0.003 0.000 1.161 116 L CB -0.362 41.697 42.059 0.001 0.000 1.436 116 L HN 0.404 nan 8.230 nan 0.000 0.414 117 A N 0.000 122.818 122.820 -0.003 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 117 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486