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 2qp1_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 0.970 121.465 120.500 -0.009 0.000 2.446 2 R HA 0.355 4.695 4.340 -0.000 0.000 0.314 2 R C -0.267 176.026 176.300 -0.012 0.000 1.003 2 R CA 0.339 56.433 56.100 -0.011 0.000 1.018 2 R CB 0.206 30.500 30.300 -0.010 0.000 0.945 2 R HN 0.197 nan 8.270 nan 0.000 0.419 3 V N 6.093 125.999 119.914 -0.014 0.000 2.686 3 V HA -0.003 4.117 4.120 -0.000 0.000 0.295 3 V C 1.483 177.566 176.094 -0.018 0.000 1.055 3 V CA -0.191 62.100 62.300 -0.016 0.000 1.050 3 V CB 1.479 33.291 31.823 -0.017 0.000 0.984 3 V HN 0.904 nan 8.190 nan 0.000 0.482 4 K N 2.467 122.856 120.400 -0.018 0.000 1.990 4 K HA -0.214 4.106 4.320 -0.000 0.000 0.225 4 K C 1.602 178.186 176.600 -0.026 0.000 1.053 4 K CA 2.260 58.536 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 0.615 nan 8.250 nan 0.000 0.448 5 R N -1.143 119.338 120.500 -0.031 0.000 3.989 5 R HA -0.198 4.142 4.340 -0.000 0.000 0.377 5 R C 0.773 177.044 176.300 -0.047 0.000 1.158 5 R CA 0.557 56.632 56.100 -0.043 0.000 1.035 5 R CB -1.781 28.493 30.300 -0.043 0.000 1.557 5 R HN 0.537 nan 8.270 nan 0.000 0.551 6 G N 0.020 108.798 108.800 -0.036 0.000 2.832 6 G HA2 0.050 4.010 3.960 -0.000 0.000 0.187 6 G HA3 0.050 4.010 3.960 -0.000 0.000 0.187 6 G C 1.284 176.163 174.900 -0.036 0.000 1.817 6 G CA 1.080 46.161 45.100 -0.033 0.000 0.896 6 G HN 0.351 nan 8.290 nan 0.000 0.453 7 V N 0.057 119.956 119.914 -0.025 0.000 2.370 7 V HA -0.268 3.852 4.120 -0.000 0.000 0.252 7 V C 2.756 178.832 176.094 -0.029 0.000 1.068 7 V CA 2.191 64.479 62.300 -0.021 0.000 1.061 7 V CB -0.980 30.835 31.823 -0.013 0.000 0.656 7 V HN 0.330 nan 8.190 nan 0.000 0.455 8 I N 2.126 122.675 120.570 -0.035 0.000 2.103 8 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 8 I C 2.880 178.959 176.117 -0.063 0.000 1.036 8 I CA 2.810 64.085 61.300 -0.042 0.000 1.300 8 I CB -1.364 36.609 38.000 -0.045 0.000 1.010 8 I HN 0.398 nan 8.210 nan 0.000 0.406 9 A N 0.635 123.395 122.820 -0.099 0.000 1.854 9 A HA -0.169 4.151 4.320 -0.000 0.000 0.214 9 A C 2.301 179.798 177.584 -0.145 0.000 1.192 9 A CA 1.570 53.498 52.037 -0.182 0.000 0.611 9 A CB -0.742 18.100 19.000 -0.264 0.000 0.832 9 A HN 0.500 nan 8.150 nan 0.000 0.442 10 R N 0.197 120.657 120.500 -0.067 0.000 2.417 10 R HA 0.077 4.417 4.340 -0.000 0.000 0.220 10 R C 1.243 177.561 176.300 0.029 0.000 1.128 10 R CA 1.465 57.577 56.100 0.020 0.000 1.048 10 R CB -0.502 29.807 30.300 0.014 0.000 0.835 10 R HN 0.374 nan 8.270 nan 0.000 0.483 11 A N 1.658 124.482 122.820 0.006 0.000 1.997 11 A HA 0.038 4.358 4.320 -0.000 0.000 0.214 11 A C 1.889 179.495 177.584 0.037 0.000 1.458 11 A CA 0.332 52.380 52.037 0.017 0.000 0.692 11 A CB -0.309 18.692 19.000 0.003 0.000 1.145 11 A HN 0.466 nan 8.150 nan 0.000 0.515 12 R N -0.496 120.015 120.500 0.019 0.000 2.303 12 R HA -0.123 4.217 4.340 -0.000 0.000 0.225 12 R C 1.652 178.014 176.300 0.102 0.000 1.114 12 R CA 1.767 57.896 56.100 0.047 0.000 1.007 12 R CB -0.757 29.553 30.300 0.016 0.000 0.861 12 R HN 0.787 nan 8.270 nan 0.000 0.471 13 H N 0.842 119.864 119.070 -0.079 0.000 2.329 13 H HA 0.062 4.618 4.556 -0.000 0.000 0.306 13 H C 1.506 176.815 175.328 -0.033 0.000 1.062 13 H CA 0.740 56.679 56.048 -0.182 0.000 1.364 13 H CB 0.294 29.882 29.762 -0.291 0.000 1.409 13 H HN 0.100 nan 8.280 nan 0.000 0.519 14 K N 1.147 121.605 120.400 0.096 0.000 2.574 14 K HA -0.098 4.222 4.320 -0.000 0.000 0.193 14 K C 1.923 178.564 176.600 0.069 0.000 1.035 14 K CA 0.334 56.652 56.287 0.052 0.000 0.982 14 K CB 0.244 32.763 32.500 0.032 0.000 0.795 14 K HN 0.138 nan 8.250 nan 0.000 0.491 15 K N 0.608 121.069 120.400 0.101 0.000 1.992 15 K HA -0.095 4.225 4.320 -0.000 0.000 0.210 15 K C 1.775 178.444 176.600 0.114 0.000 1.036 15 K CA 1.136 57.480 56.287 0.095 0.000 0.946 15 K CB -0.103 32.460 32.500 0.104 0.000 0.742 15 K HN -0.021 nan 8.250 nan 0.000 0.442 16 I N 2.077 122.764 120.570 0.194 0.000 2.194 16 I HA -0.285 3.885 4.170 -0.000 0.000 0.246 16 I C 2.336 178.547 176.117 0.156 0.000 1.093 16 I CA 0.763 62.184 61.300 0.202 0.000 1.355 16 I CB -0.501 37.734 38.000 0.393 0.000 1.046 16 I HN 0.274 nan 8.210 nan 0.000 0.413 17 L N 0.499 121.839 121.223 0.195 0.000 2.129 17 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 17 L C 2.254 179.143 176.870 0.032 0.000 1.087 17 L CA 1.950 56.861 54.840 0.118 0.000 0.757 17 L CB -0.772 41.338 42.059 0.086 0.000 0.896 17 L HN 0.190 nan 8.230 nan 0.000 0.434 18 K N -0.898 119.518 120.400 0.026 0.000 2.242 18 K HA -0.019 4.301 4.320 -0.000 0.000 0.200 18 K C 1.861 178.431 176.600 -0.050 0.000 1.050 18 K CA 0.808 57.086 56.287 -0.016 0.000 0.981 18 K CB 0.019 32.520 32.500 0.001 0.000 0.795 18 K HN 0.515 nan 8.250 nan 0.000 0.477 19 Q N -0.123 119.665 119.800 -0.021 0.000 2.364 19 Q HA -0.035 4.305 4.340 -0.000 0.000 0.209 19 Q C 0.318 176.242 176.000 -0.127 0.000 0.977 19 Q CA 0.849 56.629 55.803 -0.039 0.000 0.885 19 Q CB 0.101 28.843 28.738 0.006 0.000 0.941 19 Q HN 0.200 nan 8.270 nan 0.000 0.464 20 A N 1.342 124.054 122.820 -0.180 0.000 3.173 20 A HA 0.206 4.526 4.320 -0.000 0.000 0.304 20 A C -0.425 176.752 177.584 -0.678 0.000 1.318 20 A CA -0.367 51.382 52.037 -0.480 0.000 1.069 20 A CB 0.150 19.110 19.000 -0.067 0.000 1.147 20 A HN -0.152 nan 8.150 nan 0.000 0.547 21 K N 0.106 120.117 120.400 -0.649 0.000 2.235 21 K HA 0.581 4.901 4.320 -0.000 0.000 0.266 21 K C 0.742 177.097 176.600 -0.407 0.000 0.980 21 K CA 0.327 56.375 56.287 -0.400 0.000 0.849 21 K CB 1.506 33.888 32.500 -0.196 0.000 1.098 21 K HN 1.100 nan 8.250 nan 0.000 0.445 22 G N 2.629 111.312 108.800 -0.195 0.000 2.138 22 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.193 22 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.193 22 G C -0.444 174.609 174.900 0.255 0.000 0.998 22 G CA -0.356 44.750 45.100 0.009 0.000 0.668 22 G HN 0.559 nan 8.290 nan 0.000 0.516 23 Y N -0.269 120.065 120.300 0.057 0.000 2.330 23 Y HA 0.528 5.078 4.550 -0.000 0.000 0.336 23 Y C 0.708 176.676 175.900 0.114 0.000 1.036 23 Y CA -1.671 56.472 58.100 0.071 0.000 1.125 23 Y CB 1.081 39.562 38.460 0.034 0.000 1.194 23 Y HN 0.190 nan 8.280 nan 0.000 0.469 24 Y N 2.868 123.262 120.300 0.157 0.000 2.480 24 Y HA 0.399 4.949 4.550 -0.000 0.000 0.338 24 Y C 0.655 176.598 175.900 0.071 0.000 1.220 24 Y CA 0.712 58.863 58.100 0.084 0.000 1.430 24 Y CB 0.265 38.754 38.460 0.049 0.000 1.311 24 Y HN 0.863 nan 8.280 nan 0.000 0.575 25 G N 2.955 111.417 108.800 -0.564 0.000 2.698 25 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.233 25 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.233 25 G C 0.701 175.491 174.900 -0.183 0.000 1.352 25 G CA 0.121 44.880 45.100 -0.568 0.000 0.879 25 G HN 1.601 nan 8.290 nan 0.000 0.567 26 A N -0.421 122.311 122.820 -0.147 0.000 2.186 26 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 26 A C 2.307 179.882 177.584 -0.015 0.000 1.159 26 A CA 2.075 54.077 52.037 -0.060 0.000 0.680 26 A CB -0.442 18.525 19.000 -0.055 0.000 0.787 26 A HN 0.760 nan 8.150 nan 0.000 0.467 27 R N 0.080 120.576 120.500 -0.008 0.000 2.316 27 R HA -0.143 4.197 4.340 -0.000 0.000 0.232 27 R C 1.752 178.157 176.300 0.175 0.000 1.137 27 R CA 1.530 57.684 56.100 0.090 0.000 1.012 27 R CB -0.279 30.089 30.300 0.114 0.000 0.859 27 R HN 0.754 nan 8.270 nan 0.000 0.474 28 S N -1.488 114.268 115.700 0.093 0.000 2.663 28 S HA 0.166 4.636 4.470 -0.000 0.000 0.247 28 S C 1.516 176.126 174.600 0.016 0.000 1.074 28 S CA -0.694 57.528 58.200 0.037 0.000 0.955 28 S CB 0.450 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 1.256 121.766 120.500 0.017 0.000 2.055 29 R HA 0.418 4.758 4.340 -0.000 0.000 0.221 29 R C 1.219 177.527 176.300 0.012 0.000 1.154 29 R CA 0.712 56.818 56.100 0.009 0.000 0.975 29 R CB -0.774 29.528 30.300 0.003 0.000 0.869 29 R HN 0.296 nan 8.270 nan 0.000 0.437 30 V N -0.285 119.636 119.914 0.013 0.000 3.641 30 V HA -0.055 4.065 4.120 -0.000 0.000 0.286 30 V C 0.504 176.636 176.094 0.063 0.000 1.027 30 V CA 0.181 62.496 62.300 0.025 0.000 1.032 30 V CB 1.159 32.988 31.823 0.010 0.000 1.238 30 V HN 0.302 nan 8.190 nan 0.000 0.439 31 Y N 0.238 120.497 120.300 -0.069 0.000 2.569 31 Y HA 0.247 4.797 4.550 -0.000 0.000 0.278 31 Y C 2.390 178.306 175.900 0.027 0.000 1.130 31 Y CA 1.004 59.062 58.100 -0.069 0.000 1.280 31 Y CB -0.270 38.030 38.460 -0.267 0.000 1.379 31 Y HN 0.558 nan 8.280 nan 0.000 0.508 32 R N 0.179 120.585 120.500 -0.157 0.000 2.178 32 R HA -0.234 4.106 4.340 -0.000 0.000 0.257 32 R C 2.043 178.232 176.300 -0.185 0.000 1.163 32 R CA 2.646 58.620 56.100 -0.209 0.000 0.981 32 R CB -0.786 29.498 30.300 -0.027 0.000 0.878 32 R HN 0.517 nan 8.270 nan 0.000 0.454 33 V N -3.853 115.993 119.914 -0.112 0.000 2.795 33 V HA 0.259 4.379 4.120 -0.000 0.000 0.243 33 V C 2.021 178.091 176.094 -0.041 0.000 1.069 33 V CA 1.046 63.309 62.300 -0.061 0.000 1.089 33 V CB -0.155 31.643 31.823 -0.042 0.000 0.756 33 V HN 0.197 nan 8.190 nan 0.000 0.471 34 A N -0.251 122.547 122.820 -0.037 0.000 2.131 34 A HA -0.093 4.227 4.320 -0.000 0.000 0.220 34 A C 1.972 179.566 177.584 0.017 0.000 1.158 34 A CA 2.131 54.190 52.037 0.038 0.000 0.665 34 A CB -0.802 18.233 19.000 0.058 0.000 0.795 34 A HN 0.751 nan 8.150 nan 0.000 0.460 35 F N -0.047 119.737 119.950 -0.276 0.000 2.164 35 F HA -0.015 4.512 4.527 -0.000 0.000 0.287 35 F C 2.418 178.130 175.800 -0.147 0.000 1.086 35 F CA 1.524 59.370 58.000 -0.258 0.000 1.249 35 F CB -0.344 38.337 39.000 -0.531 0.000 1.059 35 F HN 0.223 nan 8.300 nan 0.000 0.490 36 Q N 0.433 120.272 119.800 0.064 0.000 2.368 36 Q HA -0.186 4.154 4.340 -0.000 0.000 0.210 36 Q C 2.187 178.114 176.000 -0.122 0.000 0.982 36 Q CA 1.102 56.894 55.803 -0.018 0.000 0.884 36 Q CB -0.420 28.322 28.738 0.007 0.000 0.933 36 Q HN 0.561 nan 8.270 nan 0.000 0.460 37 A N 0.253 123.012 122.820 -0.102 0.000 1.855 37 A HA -0.082 4.238 4.320 -0.000 0.000 0.213 37 A C 2.304 179.815 177.584 -0.121 0.000 1.195 37 A CA 0.916 52.885 52.037 -0.114 0.000 0.610 37 A CB -0.615 18.377 19.000 -0.014 0.000 0.837 37 A HN 0.177 nan 8.150 nan 0.000 0.444 38 V N 0.975 120.839 119.914 -0.083 0.000 2.223 38 V HA -0.270 3.850 4.120 -0.000 0.000 0.244 38 V C 2.469 178.435 176.094 -0.214 0.000 1.045 38 V CA 1.935 64.179 62.300 -0.095 0.000 1.000 38 V CB -0.724 31.014 31.823 -0.141 0.000 0.635 38 V HN 0.519 nan 8.190 nan 0.000 0.445 39 I N -0.205 120.139 120.570 -0.377 0.000 2.121 39 I HA -0.340 3.830 4.170 -0.000 0.000 0.243 39 I C 2.552 178.511 176.117 -0.263 0.000 1.047 39 I CA 1.988 63.081 61.300 -0.345 0.000 1.308 39 I CB -1.378 36.397 38.000 -0.375 0.000 1.015 39 I HN 0.348 nan 8.210 nan 0.000 0.410 40 K N 0.755 120.981 120.400 -0.291 0.000 2.009 40 K HA -0.129 4.191 4.320 -0.000 0.000 0.210 40 K C 2.195 178.509 176.600 -0.476 0.000 1.049 40 K CA 1.745 57.780 56.287 -0.420 0.000 0.929 40 K CB -0.550 31.698 32.500 -0.420 0.000 0.714 40 K HN 0.351 nan 8.250 nan 0.000 0.440 41 A N 0.560 123.217 122.820 -0.271 0.000 1.884 41 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 41 A C 2.452 180.021 177.584 -0.026 0.000 1.197 41 A CA 2.675 54.664 52.037 -0.081 0.000 0.637 41 A CB -1.416 17.598 19.000 0.023 0.000 0.827 41 A HN 0.470 nan 8.150 nan 0.000 0.450 42 G N -1.165 107.603 108.800 -0.054 0.000 2.476 42 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 42 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 42 G C 1.591 176.504 174.900 0.023 0.000 1.164 42 G CA 1.133 46.230 45.100 -0.004 0.000 0.768 42 G HN 0.686 nan 8.290 nan 0.000 0.560 43 Q N -0.582 119.170 119.800 -0.080 0.000 2.077 43 Q HA -0.182 4.158 4.340 -0.000 0.000 0.206 43 Q C 2.305 178.351 176.000 0.076 0.000 0.989 43 Q CA 1.677 57.434 55.803 -0.077 0.000 0.853 43 Q CB -0.391 28.215 28.738 -0.219 0.000 0.907 43 Q HN 0.733 nan 8.270 nan 0.000 0.418 44 Y N 0.325 120.630 120.300 0.008 0.000 2.049 44 Y HA -0.328 4.222 4.550 -0.000 0.000 0.277 44 Y C 2.704 178.629 175.900 0.042 0.000 1.143 44 Y CA 0.248 58.355 58.100 0.011 0.000 1.115 44 Y CB -0.395 38.054 38.460 -0.018 0.000 0.975 44 Y HN 0.220 nan 8.280 nan 0.000 0.487 45 A N -0.054 122.900 122.820 0.224 0.000 1.915 45 A HA -0.352 3.968 4.320 -0.000 0.000 0.220 45 A C 1.969 179.629 177.584 0.126 0.000 1.198 45 A CA 2.270 54.384 52.037 0.128 0.000 0.647 45 A CB -1.646 17.411 19.000 0.096 0.000 0.825 45 A HN 0.699 nan 8.150 nan 0.000 0.456 46 Y N -0.105 120.217 120.300 0.037 0.000 2.049 46 Y HA -0.280 4.270 4.550 -0.000 0.000 0.277 46 Y C 2.720 178.633 175.900 0.021 0.000 1.143 46 Y CA 2.469 60.581 58.100 0.021 0.000 1.115 46 Y CB -0.307 38.160 38.460 0.013 0.000 0.975 46 Y HN 0.309 nan 8.280 nan 0.000 0.487 47 R N 0.432 121.183 120.500 0.418 0.000 2.094 47 R HA -0.222 4.118 4.340 -0.000 0.000 0.239 47 R C 1.730 178.096 176.300 0.110 0.000 1.137 47 R CA 2.361 58.617 56.100 0.260 0.000 0.943 47 R CB -0.680 29.730 30.300 0.183 0.000 0.850 47 R HN 0.428 nan 8.270 nan 0.000 0.433 48 D N -0.001 120.443 120.400 0.073 0.000 2.218 48 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 48 D C 1.898 178.175 176.300 -0.038 0.000 0.976 48 D CA 0.851 54.844 54.000 -0.012 0.000 0.853 48 D CB -0.254 40.527 40.800 -0.032 0.000 0.939 48 D HN 0.144 nan 8.370 nan 0.000 0.481 49 R N 0.429 120.913 120.500 -0.027 0.000 2.249 49 R HA -0.066 4.274 4.340 -0.000 0.000 0.230 49 R C 1.571 177.825 176.300 -0.076 0.000 1.121 49 R CA 1.087 57.144 56.100 -0.072 0.000 0.997 49 R CB 0.118 30.337 30.300 -0.135 0.000 0.867 49 R HN 0.008 nan 8.270 nan 0.000 0.465 50 R N -1.414 119.055 120.500 -0.053 0.000 2.195 50 R HA 0.197 4.537 4.340 -0.000 0.000 0.197 50 R C 1.967 178.235 176.300 -0.052 0.000 0.990 50 R CA 0.560 56.635 56.100 -0.041 0.000 1.048 50 R CB 0.018 30.315 30.300 -0.006 0.000 0.997 50 R HN 0.235 nan 8.270 nan 0.000 0.502 51 Q N 0.348 120.109 119.800 -0.066 0.000 2.124 51 Q HA -0.120 4.220 4.340 -0.000 0.000 0.202 51 Q C 1.985 177.887 176.000 -0.164 0.000 0.977 51 Q CA 1.224 56.967 55.803 -0.100 0.000 0.850 51 Q CB -0.092 28.582 28.738 -0.106 0.000 0.901 51 Q HN 0.218 nan 8.270 nan 0.000 0.429 52 R N 1.656 122.042 120.500 -0.190 0.000 2.096 52 R HA -0.186 4.154 4.340 -0.000 0.000 0.240 52 R C 1.748 177.903 176.300 -0.241 0.000 1.139 52 R CA 1.715 57.631 56.100 -0.306 0.000 0.952 52 R CB -0.014 30.141 30.300 -0.242 0.000 0.854 52 R HN 0.133 nan 8.270 nan 0.000 0.436 53 K N -0.269 120.069 120.400 -0.103 0.000 2.281 53 K HA -0.150 4.170 4.320 -0.000 0.000 0.203 53 K C 2.204 178.769 176.600 -0.059 0.000 1.046 53 K CA 1.360 57.632 56.287 -0.025 0.000 0.938 53 K CB -0.007 32.499 32.500 0.009 0.000 0.737 53 K HN 0.300 nan 8.250 nan 0.000 0.458 54 R N 0.716 121.152 120.500 -0.106 0.000 2.039 54 R HA 0.020 4.360 4.340 -0.000 0.000 0.218 54 R C 2.360 178.560 176.300 -0.168 0.000 1.220 54 R CA 0.565 56.604 56.100 -0.103 0.000 0.993 54 R CB -0.321 29.930 30.300 -0.082 0.000 0.881 54 R HN 0.130 nan 8.270 nan 0.000 0.450 55 Q N 0.521 120.193 119.800 -0.214 0.000 2.103 55 Q HA -0.257 4.083 4.340 -0.000 0.000 0.213 55 Q C 2.006 177.845 176.000 -0.268 0.000 1.008 55 Q CA 2.111 57.764 55.803 -0.249 0.000 0.879 55 Q CB -0.418 28.122 28.738 -0.331 0.000 0.946 55 Q HN 0.343 nan 8.270 nan 0.000 0.413 56 F N 0.376 120.030 119.950 -0.493 0.000 2.095 56 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 56 F C 2.869 177.862 175.800 -1.346 0.000 1.104 56 F CA 0.799 58.237 58.000 -0.937 0.000 1.232 56 F CB -0.117 38.273 39.000 -1.016 0.000 0.987 56 F HN 0.116 nan 8.300 nan 0.000 0.475 57 R N 0.801 120.873 120.500 -0.712 0.000 2.113 57 R HA -0.255 4.085 4.340 -0.000 0.000 0.231 57 R C 2.128 178.369 176.300 -0.097 0.000 1.129 57 R CA 2.316 58.259 56.100 -0.261 0.000 0.915 57 R CB -0.614 29.692 30.300 0.011 0.000 0.837 57 R HN 0.287 nan 8.270 nan 0.000 0.430 58 Q N 0.402 120.138 119.800 -0.107 0.000 2.217 58 Q HA -0.204 4.136 4.340 -0.000 0.000 0.209 58 Q C 2.097 178.039 176.000 -0.096 0.000 0.988 58 Q CA 1.636 57.390 55.803 -0.082 0.000 0.878 58 Q CB -0.276 28.411 28.738 -0.085 0.000 0.909 58 Q HN 0.397 nan 8.270 nan 0.000 0.424 59 L N -0.202 120.924 121.223 -0.160 0.000 1.994 59 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 59 L C 1.728 178.572 176.870 -0.044 0.000 1.071 59 L CA 1.912 56.673 54.840 -0.132 0.000 0.745 59 L CB -0.978 40.985 42.059 -0.161 0.000 0.892 59 L HN 0.441 nan 8.230 nan 0.000 0.431 60 W N 0.873 122.163 121.300 -0.017 0.000 2.332 60 W HA -0.221 4.439 4.660 -0.000 0.000 0.321 60 W C 2.775 179.252 176.519 -0.070 0.000 1.219 60 W CA 1.087 58.400 57.345 -0.053 0.000 1.277 60 W CB -1.374 28.064 29.460 -0.037 0.000 1.161 60 W HN 0.184 nan 8.180 nan 0.000 0.476 61 I N 0.748 121.413 120.570 0.158 0.000 2.300 61 I HA -0.353 3.817 4.170 -0.000 0.000 0.252 61 I C 2.526 178.531 176.117 -0.187 0.000 1.119 61 I CA 1.597 62.824 61.300 -0.122 0.000 1.384 61 I CB -1.015 36.830 38.000 -0.257 0.000 1.062 61 I HN -0.125 nan 8.210 nan 0.000 0.426 62 A N 1.238 124.007 122.820 -0.084 0.000 1.902 62 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 62 A C 2.413 179.973 177.584 -0.039 0.000 1.181 62 A CA 1.686 53.679 52.037 -0.073 0.000 0.623 62 A CB -0.443 18.527 19.000 -0.051 0.000 0.818 62 A HN 0.399 nan 8.150 nan 0.000 0.443 63 R N -0.501 119.995 120.500 -0.007 0.000 2.055 63 R HA 0.030 4.370 4.340 -0.000 0.000 0.226 63 R C 1.942 178.246 176.300 0.007 0.000 1.135 63 R CA 1.117 57.209 56.100 -0.013 0.000 0.959 63 R CB -0.585 29.699 30.300 -0.027 0.000 0.854 63 R HN 0.396 nan 8.270 nan 0.000 0.431 64 I N 2.323 122.929 120.570 0.061 0.000 2.103 64 I HA -0.398 3.772 4.170 -0.000 0.000 0.241 64 I C 2.124 178.412 176.117 0.285 0.000 1.036 64 I CA 1.908 63.333 61.300 0.208 0.000 1.300 64 I CB -1.623 36.604 38.000 0.378 0.000 1.010 64 I HN 0.271 nan 8.210 nan 0.000 0.406 65 N N 1.172 120.001 118.700 0.214 0.000 2.039 65 N HA -0.146 4.594 4.740 -0.000 0.000 0.193 65 N C 1.856 177.446 175.510 0.133 0.000 1.044 65 N CA 2.206 55.401 53.050 0.242 0.000 0.847 65 N CB -0.338 38.203 38.487 0.090 0.000 1.030 65 N HN 0.339 nan 8.380 nan 0.000 0.422 66 A N 0.154 123.010 122.820 0.061 0.000 1.997 66 A HA -0.119 4.201 4.320 -0.000 0.000 0.221 66 A C 2.298 179.906 177.584 0.039 0.000 1.172 66 A CA 2.300 54.357 52.037 0.034 0.000 0.645 66 A CB -1.361 17.642 19.000 0.005 0.000 0.813 66 A HN 0.566 nan 8.150 nan 0.000 0.454 67 A N -0.327 122.517 122.820 0.041 0.000 1.823 67 A HA 0.245 4.565 4.320 -0.000 0.000 0.214 67 A C 2.580 180.256 177.584 0.153 0.000 1.225 67 A CA 2.118 54.199 52.037 0.073 0.000 0.604 67 A CB -1.426 17.514 19.000 -0.100 0.000 0.878 67 A HN 1.253 nan 8.150 nan 0.000 0.450 68 A N -0.569 122.305 122.820 0.090 0.000 1.927 68 A HA -0.274 4.046 4.320 -0.000 0.000 0.220 68 A C 2.191 179.740 177.584 -0.058 0.000 1.185 68 A CA 2.531 54.452 52.037 -0.192 0.000 0.639 68 A CB -0.542 18.173 19.000 -0.475 0.000 0.820 68 A HN 0.487 nan 8.150 nan 0.000 0.451 69 R N -0.660 119.857 120.500 0.028 0.000 2.080 69 R HA -0.202 4.138 4.340 -0.000 0.000 0.236 69 R C 2.423 178.734 176.300 0.018 0.000 1.137 69 R CA 2.117 58.239 56.100 0.036 0.000 0.943 69 R CB -0.678 29.654 30.300 0.054 0.000 0.846 69 R HN 0.691 nan 8.270 nan 0.000 0.431 70 Q N -0.207 119.610 119.800 0.027 0.000 2.173 70 Q HA -0.237 4.103 4.340 -0.000 0.000 0.208 70 Q C 1.011 177.016 176.000 0.009 0.000 0.989 70 Q CA 2.290 58.108 55.803 0.025 0.000 0.872 70 Q CB -0.098 28.666 28.738 0.043 0.000 0.909 70 Q HN 0.379 nan 8.270 nan 0.000 0.420 71 N N -1.552 117.141 118.700 -0.012 0.000 2.174 71 N HA 0.121 4.861 4.740 -0.000 0.000 0.191 71 N C 0.837 176.324 175.510 -0.039 0.000 1.059 71 N CA 1.614 54.636 53.050 -0.046 0.000 0.889 71 N CB -0.197 38.219 38.487 -0.120 0.000 1.069 71 N HN 0.297 nan 8.380 nan 0.000 0.461 72 G N -1.440 107.331 108.800 -0.049 0.000 4.657 72 G HA2 0.257 4.217 3.960 -0.000 0.000 0.213 72 G HA3 0.257 4.217 3.960 -0.000 0.000 0.213 72 G C -0.929 173.962 174.900 -0.014 0.000 0.912 72 G CA -0.202 44.883 45.100 -0.025 0.000 0.815 72 G HN 0.227 nan 8.290 nan 0.000 0.384 73 I N 2.041 122.599 120.570 -0.020 0.000 2.647 73 I HA 0.699 4.869 4.170 -0.000 0.000 0.295 73 I C -0.020 176.136 176.117 0.065 0.000 1.078 73 I CA -1.065 60.248 61.300 0.022 0.000 1.048 73 I CB 2.277 40.294 38.000 0.028 0.000 1.239 73 I HN 0.096 nan 8.210 nan 0.000 0.421 74 S N 5.833 121.594 115.700 0.103 0.000 2.537 74 S HA 0.192 4.662 4.470 -0.000 0.000 0.275 74 S C 1.044 175.787 174.600 0.239 0.000 1.272 74 S CA -0.301 57.989 58.200 0.151 0.000 1.050 74 S CB 0.535 63.806 63.200 0.119 0.000 0.961 74 S HN 0.746 nan 8.310 nan 0.000 0.496 75 Y N 4.116 124.530 120.300 0.190 0.000 2.073 75 Y HA -0.351 4.199 4.550 -0.000 0.000 0.270 75 Y C 2.363 178.374 175.900 0.186 0.000 1.226 75 Y CA 2.567 60.828 58.100 0.268 0.000 1.117 75 Y CB -1.124 37.453 38.460 0.195 0.000 0.939 75 Y HN 0.774 nan 8.280 nan 0.000 0.504 76 S N -0.033 115.756 115.700 0.149 0.000 2.381 76 S HA -0.297 4.173 4.470 -0.000 0.000 0.230 76 S C 1.840 176.398 174.600 -0.070 0.000 1.052 76 S CA 2.170 60.381 58.200 0.019 0.000 1.068 76 S CB -0.339 62.920 63.200 0.097 0.000 0.918 76 S HN 0.548 nan 8.310 nan 0.000 0.448 77 K N -0.213 120.190 120.400 0.005 0.000 2.166 77 K HA 0.166 4.486 4.320 -0.000 0.000 0.201 77 K C 1.875 178.484 176.600 0.016 0.000 1.052 77 K CA 0.494 56.783 56.287 0.003 0.000 0.969 77 K CB -0.268 32.255 32.500 0.039 0.000 0.761 77 K HN 0.392 nan 8.250 nan 0.000 0.459 78 F N 2.266 122.160 119.950 -0.094 0.000 2.043 78 F HA -0.312 4.215 4.527 -0.000 0.000 0.297 78 F C 2.134 177.851 175.800 -0.138 0.000 1.121 78 F CA 1.169 59.118 58.000 -0.085 0.000 1.199 78 F CB -0.050 38.936 39.000 -0.024 0.000 0.968 78 F HN -0.066 nan 8.300 nan 0.000 0.478 79 I N 1.390 121.576 120.570 -0.640 0.000 2.286 79 I HA -0.337 3.833 4.170 -0.000 0.000 0.248 79 I C 2.093 177.965 176.117 -0.407 0.000 1.115 79 I CA 2.062 62.918 61.300 -0.740 0.000 1.392 79 I CB -1.353 36.155 38.000 -0.820 0.000 1.065 79 I HN 0.478 nan 8.210 nan 0.000 0.418 80 N N 0.350 118.887 118.700 -0.271 0.000 2.094 80 N HA -0.176 4.564 4.740 -0.000 0.000 0.191 80 N C 1.955 177.388 175.510 -0.129 0.000 1.023 80 N CA 1.445 54.401 53.050 -0.156 0.000 0.857 80 N CB -0.186 38.245 38.487 -0.093 0.000 1.013 80 N HN 0.456 nan 8.380 nan 0.000 0.426 81 G N 1.683 110.412 108.800 -0.119 0.000 2.484 81 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.215 81 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.215 81 G C 1.603 176.438 174.900 -0.109 0.000 1.219 81 G CA 0.611 45.666 45.100 -0.074 0.000 0.791 81 G HN 0.241 nan 8.290 nan 0.000 0.550 82 L N 0.701 121.808 121.223 -0.193 0.000 2.151 82 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 82 L C 2.747 179.531 176.870 -0.142 0.000 1.084 82 L CA 1.885 56.611 54.840 -0.190 0.000 0.764 82 L CB -0.487 41.368 42.059 -0.340 0.000 0.891 82 L HN 0.306 nan 8.230 nan 0.000 0.435 83 K N 1.431 121.739 120.400 -0.154 0.000 1.965 83 K HA -0.177 4.143 4.320 -0.000 0.000 0.214 83 K C 1.834 178.390 176.600 -0.073 0.000 1.046 83 K CA 1.673 57.895 56.287 -0.109 0.000 0.944 83 K CB -0.295 32.139 32.500 -0.111 0.000 0.726 83 K HN 0.018 nan 8.250 nan 0.000 0.441 84 K N 0.222 120.583 120.400 -0.065 0.000 2.585 84 K HA 0.024 4.344 4.320 -0.000 0.000 0.194 84 K C -0.076 176.500 176.600 -0.039 0.000 1.037 84 K CA 0.553 56.814 56.287 -0.044 0.000 0.964 84 K CB -0.113 32.364 32.500 -0.037 0.000 0.787 84 K HN 0.321 nan 8.250 nan 0.000 0.488 85 A N 1.549 124.340 122.820 -0.048 0.000 3.157 85 A HA 0.110 4.430 4.320 -0.000 0.000 0.276 85 A C 0.057 177.620 177.584 -0.034 0.000 1.524 85 A CA -0.257 51.758 52.037 -0.037 0.000 1.236 85 A CB -0.029 18.946 19.000 -0.041 0.000 1.173 85 A HN 0.130 nan 8.150 nan 0.000 0.595 86 S N 0.531 116.214 115.700 -0.028 0.000 3.339 86 S HA -0.157 4.313 4.470 -0.000 0.000 0.320 86 S C 1.307 175.890 174.600 -0.027 0.000 0.870 86 S CA 0.625 58.810 58.200 -0.024 0.000 1.365 86 S CB -1.683 61.506 63.200 -0.018 0.000 1.157 86 S HN 1.778 nan 8.310 nan 0.000 0.516 87 V N 1.692 121.587 119.914 -0.032 0.000 0.667 87 V HA -0.400 3.720 4.120 -0.000 0.000 0.092 87 V C 0.957 177.027 176.094 -0.041 0.000 1.121 87 V CA 2.163 64.443 62.300 -0.033 0.000 3.173 87 V CB -1.606 30.203 31.823 -0.025 0.000 0.373 87 V HN 1.288 nan 8.190 nan 0.000 0.354 88 E N 0.126 120.306 120.200 -0.033 0.000 2.513 88 E HA -0.237 4.113 4.350 -0.000 0.000 0.156 88 E C 0.458 177.032 176.600 -0.042 0.000 1.740 88 E CA 0.705 57.086 56.400 -0.032 0.000 0.646 88 E CB -0.706 28.973 29.700 -0.034 0.000 1.080 88 E HN 0.564 nan 8.360 nan 0.000 0.345 89 I N 2.438 122.987 120.570 -0.036 0.000 2.070 89 I HA -0.217 3.953 4.170 -0.000 0.000 0.224 89 I C 1.644 177.735 176.117 -0.043 0.000 1.049 89 I CA 1.932 63.208 61.300 -0.041 0.000 1.334 89 I CB -1.260 36.720 38.000 -0.033 0.000 1.095 89 I HN 0.599 nan 8.210 nan 0.000 0.391 90 D N -0.650 119.728 120.400 -0.037 0.000 2.978 90 D HA -0.216 4.424 4.640 -0.000 0.000 0.205 90 D C 0.590 176.849 176.300 -0.069 0.000 1.093 90 D CA 1.147 55.126 54.000 -0.036 0.000 1.006 90 D CB -0.615 40.184 40.800 -0.002 0.000 1.116 90 D HN 0.322 nan 8.370 nan 0.000 0.419 91 R N -1.580 118.875 120.500 -0.075 0.000 3.541 91 R HA -0.292 4.048 4.340 -0.000 0.000 0.594 91 R C 0.572 176.807 176.300 -0.109 0.000 0.241 91 R CA 1.776 57.813 56.100 -0.104 0.000 1.834 91 R CB -0.445 29.752 30.300 -0.171 0.000 0.914 91 R HN 0.232 nan 8.270 nan 0.000 0.604 92 K N -0.099 120.210 120.400 -0.152 0.000 2.355 92 K HA 0.205 4.525 4.320 -0.000 0.000 0.198 92 K C 1.633 177.987 176.600 -0.410 0.000 1.039 92 K CA 0.586 56.822 56.287 -0.085 0.000 1.075 92 K CB 0.336 32.920 32.500 0.141 0.000 0.870 92 K HN 0.427 nan 8.250 nan 0.000 0.540 93 I N 0.306 120.346 120.570 -0.883 0.000 2.556 93 I HA -0.127 4.043 4.170 -0.000 0.000 0.251 93 I C 1.223 176.903 176.117 -0.729 0.000 1.105 93 I CA 0.601 60.959 61.300 -1.570 0.000 1.436 93 I CB 0.283 37.156 38.000 -1.879 0.000 1.139 93 I HN 0.015 nan 8.210 nan 0.000 0.438 94 L N 1.737 122.696 121.223 -0.441 0.000 2.353 94 L HA -0.081 4.259 4.340 -0.000 0.000 0.220 94 L C 2.572 179.345 176.870 -0.162 0.000 1.133 94 L CA 1.635 56.334 54.840 -0.234 0.000 0.798 94 L CB -1.941 40.032 42.059 -0.144 0.000 0.922 94 L HN 0.369 nan 8.230 nan 0.000 0.445 95 A N 0.340 123.058 122.820 -0.170 0.000 2.264 95 A HA -0.162 4.158 4.320 -0.000 0.000 0.207 95 A C 1.678 179.168 177.584 -0.156 0.000 1.196 95 A CA 0.974 52.974 52.037 -0.061 0.000 0.778 95 A CB -0.804 18.218 19.000 0.036 0.000 0.779 95 A HN 0.605 nan 8.150 nan 0.000 0.483 96 D N 0.168 120.448 120.400 -0.200 0.000 2.312 96 D HA -0.165 4.475 4.640 -0.000 0.000 0.211 96 D C 1.501 177.689 176.300 -0.186 0.000 0.964 96 D CA 0.927 54.799 54.000 -0.213 0.000 0.877 96 D CB -0.740 39.923 40.800 -0.229 0.000 0.924 96 D HN 0.642 nan 8.370 nan 0.000 0.515 97 I N -2.154 118.351 120.570 -0.107 0.000 2.657 97 I HA -0.095 4.075 4.170 -0.000 0.000 0.261 97 I C 1.911 177.950 176.117 -0.129 0.000 1.212 97 I CA 1.106 62.396 61.300 -0.017 0.000 1.453 97 I CB -0.574 37.465 38.000 0.066 0.000 1.092 97 I HN 0.063 nan 8.210 nan 0.000 0.452 98 A N 0.575 123.120 122.820 -0.457 0.000 2.261 98 A HA 0.314 4.634 4.320 -0.000 0.000 0.208 98 A C 1.802 179.115 177.584 -0.451 0.000 1.223 98 A CA 0.745 52.184 52.037 -0.997 0.000 0.833 98 A CB -0.328 17.572 19.000 -1.835 0.000 0.830 98 A HN 0.393 nan 8.150 nan 0.000 0.483 99 V N -2.567 117.206 119.914 -0.235 0.000 3.177 99 V HA 0.224 4.344 4.120 -0.000 0.000 0.219 99 V C 0.406 176.512 176.094 0.021 0.000 1.344 99 V CA -0.069 62.138 62.300 -0.155 0.000 1.324 99 V CB -0.262 31.400 31.823 -0.269 0.000 1.165 99 V HN 0.466 nan 8.190 nan 0.000 0.510 100 F N 2.791 122.700 119.950 -0.068 0.000 2.444 100 F HA 0.273 4.800 4.527 -0.000 0.000 0.360 100 F C 0.655 176.442 175.800 -0.020 0.000 1.106 100 F CA 0.083 58.060 58.000 -0.037 0.000 1.170 100 F CB 0.427 39.406 39.000 -0.036 0.000 1.113 100 F HN 0.346 nan 8.300 nan 0.000 0.521 101 D N 4.290 124.799 120.400 0.181 0.000 3.133 101 D HA -0.212 4.428 4.640 -0.000 0.000 0.239 101 D C 0.823 177.194 176.300 0.118 0.000 1.136 101 D CA 0.390 54.451 54.000 0.102 0.000 0.898 101 D CB -0.061 40.780 40.800 0.068 0.000 0.959 101 D HN 0.721 nan 8.370 nan 0.000 0.415 102 K N 0.836 121.303 120.400 0.112 0.000 2.360 102 K HA -0.093 4.227 4.320 -0.000 0.000 0.201 102 K C 2.127 178.844 176.600 0.195 0.000 1.046 102 K CA 1.096 57.471 56.287 0.146 0.000 0.945 102 K CB 0.193 32.760 32.500 0.112 0.000 0.750 102 K HN 0.303 nan 8.250 nan 0.000 0.464 103 V N 1.440 121.428 119.914 0.122 0.000 2.324 103 V HA -0.241 3.879 4.120 -0.000 0.000 0.250 103 V C 1.452 177.612 176.094 0.109 0.000 1.060 103 V CA 1.652 64.006 62.300 0.091 0.000 1.042 103 V CB -0.824 31.032 31.823 0.057 0.000 0.650 103 V HN 0.397 nan 8.190 nan 0.000 0.450 104 A N -1.198 121.705 122.820 0.138 0.000 2.327 104 A HA 0.443 4.763 4.320 -0.000 0.000 0.255 104 A C 0.934 178.699 177.584 0.302 0.000 1.099 104 A CA 0.311 52.441 52.037 0.155 0.000 0.801 104 A CB -0.162 18.920 19.000 0.136 0.000 1.062 104 A HN 1.079 nan 8.150 nan 0.000 0.496 105 F N -0.773 119.196 119.950 0.032 0.000 2.574 105 F HA -0.340 4.187 4.527 -0.000 0.000 0.630 105 F C 1.283 177.092 175.800 0.016 0.000 0.496 105 F CA 2.873 60.900 58.000 0.045 0.000 0.836 105 F CB -2.077 36.951 39.000 0.046 0.000 1.679 105 F HN 0.550 nan 8.300 nan 0.000 0.260 106 T N 1.166 115.488 114.554 -0.388 0.000 2.778 106 T HA -0.080 4.270 4.350 -0.000 0.000 0.269 106 T C 2.078 176.551 174.700 -0.377 0.000 1.050 106 T CA 2.231 64.022 62.100 -0.516 0.000 1.137 106 T CB -0.816 67.974 68.868 -0.130 0.000 0.860 106 T HN 0.781 nan 8.240 nan 0.000 0.468 107 A N 1.033 123.732 122.820 -0.202 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 0.995 52.960 52.037 -0.120 0.000 0.620 107 A CB -0.805 18.165 19.000 -0.050 0.000 0.819 107 A HN 0.468 nan 8.150 nan 0.000 0.442 108 L N -0.292 120.859 121.223 -0.121 0.000 2.089 108 L HA -0.250 4.090 4.340 -0.000 0.000 0.213 108 L C 2.534 179.413 176.870 0.015 0.000 1.079 108 L CA 1.450 56.286 54.840 -0.006 0.000 0.758 108 L CB -0.617 41.511 42.059 0.115 0.000 0.891 108 L HN 0.283 nan 8.230 nan 0.000 0.433 109 V N -0.781 118.988 119.914 -0.241 0.000 2.261 109 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 109 V C 2.408 178.441 176.094 -0.101 0.000 1.047 109 V CA 1.895 64.046 62.300 -0.249 0.000 1.015 109 V CB -0.473 31.023 31.823 -0.544 0.000 0.642 109 V HN 0.355 nan 8.190 nan 0.000 0.446 110 E N 0.155 120.279 120.200 -0.127 0.000 2.204 110 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 110 E C 1.969 178.549 176.600 -0.033 0.000 0.990 110 E CA 1.112 57.469 56.400 -0.072 0.000 0.821 110 E CB -0.209 29.447 29.700 -0.073 0.000 0.750 110 E HN 0.504 nan 8.360 nan 0.000 0.477 111 K N 0.354 120.741 120.400 -0.021 0.000 1.973 111 K HA 0.014 4.334 4.320 -0.000 0.000 0.210 111 K C 1.890 178.498 176.600 0.013 0.000 1.045 111 K CA 1.881 58.167 56.287 -0.001 0.000 0.937 111 K CB -0.972 31.532 32.500 0.007 0.000 0.721 111 K HN 0.052 nan 8.250 nan 0.000 0.438 112 A N 1.094 123.942 122.820 0.046 0.000 1.902 112 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 112 A C 2.087 179.694 177.584 0.038 0.000 1.181 112 A CA 2.091 54.155 52.037 0.046 0.000 0.623 112 A CB -0.621 18.438 19.000 0.098 0.000 0.818 112 A HN 0.467 nan 8.150 nan 0.000 0.443 113 K N -0.587 119.838 120.400 0.042 0.000 2.071 113 K HA -0.270 4.050 4.320 -0.000 0.000 0.217 113 K C 2.215 178.820 176.600 0.007 0.000 1.054 113 K CA 1.746 58.044 56.287 0.020 0.000 0.937 113 K CB -0.359 32.138 32.500 -0.005 0.000 0.719 113 K HN 0.500 nan 8.250 nan 0.000 0.454 114 A N 0.716 123.536 122.820 0.001 0.000 1.930 114 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 114 A C 2.278 179.860 177.584 -0.003 0.000 1.176 114 A CA 1.392 53.427 52.037 -0.003 0.000 0.632 114 A CB -0.526 18.470 19.000 -0.007 0.000 0.819 114 A HN 0.358 nan 8.150 nan 0.000 0.445 115 A N -0.150 122.668 122.820 -0.003 0.000 1.986 115 A HA -0.026 4.294 4.320 -0.000 0.000 0.220 115 A C 1.259 178.838 177.584 -0.009 0.000 1.171 115 A CA 1.159 53.191 52.037 -0.008 0.000 0.640 115 A CB -0.576 18.417 19.000 -0.013 0.000 0.811 115 A HN 0.466 nan 8.150 nan 0.000 0.451 116 L N -0.453 120.768 121.223 -0.004 0.000 2.657 116 L HA 0.600 4.940 4.340 -0.000 0.000 0.239 116 L C 0.162 177.031 176.870 -0.001 0.000 1.215 116 L CA 0.026 54.864 54.840 -0.004 0.000 1.161 116 L CB -0.345 41.714 42.059 -0.000 0.000 1.436 116 L HN 0.405 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