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 2qbi_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 0.000 177.578 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.032 52.037 -0.008 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 R N 1.416 121.911 120.500 -0.009 0.000 2.543 2 R HA 0.283 4.623 4.340 -0.000 0.000 0.348 2 R C -0.332 175.961 176.300 -0.013 0.000 0.981 2 R CA 0.329 56.422 56.100 -0.011 0.000 1.019 2 R CB -0.146 30.148 30.300 -0.010 0.000 0.944 2 R HN 0.169 nan 8.270 nan 0.000 0.425 3 V N 5.605 125.510 119.914 -0.014 0.000 2.715 3 V HA -0.067 4.053 4.120 -0.000 0.000 0.299 3 V C 1.707 177.789 176.094 -0.019 0.000 1.054 3 V CA 0.083 62.373 62.300 -0.017 0.000 1.077 3 V CB 1.366 33.178 31.823 -0.019 0.000 0.972 3 V HN 0.869 nan 8.190 nan 0.000 0.484 4 K N 2.497 122.885 120.400 -0.020 0.000 2.015 4 K HA -0.201 4.119 4.320 -0.000 0.000 0.220 4 K C 1.302 177.885 176.600 -0.028 0.000 1.055 4 K CA 1.959 58.233 56.287 -0.022 0.000 0.951 4 K CB -0.159 32.327 32.500 -0.023 0.000 0.725 4 K HN 0.574 nan 8.250 nan 0.000 0.449 5 R N -0.335 120.144 120.500 -0.034 0.000 3.416 5 R HA -0.197 4.143 4.340 -0.000 0.000 0.263 5 R C 0.188 176.458 176.300 -0.050 0.000 1.053 5 R CA 0.389 56.462 56.100 -0.045 0.000 0.705 5 R CB -1.607 28.669 30.300 -0.040 0.000 1.124 5 R HN 0.582 nan 8.270 nan 0.000 0.444 6 G N -0.853 107.919 108.800 -0.047 0.000 2.694 6 G HA2 0.196 4.156 3.960 -0.000 0.000 0.212 6 G HA3 0.196 4.156 3.960 -0.000 0.000 0.212 6 G C 1.128 175.995 174.900 -0.054 0.000 2.030 6 G CA 0.208 45.280 45.100 -0.045 0.000 0.731 6 G HN 0.271 nan 8.290 nan 0.000 0.795 7 V N 0.478 120.368 119.914 -0.041 0.000 2.277 7 V HA -0.276 3.844 4.120 -0.000 0.000 0.253 7 V C 2.698 178.759 176.094 -0.055 0.000 1.067 7 V CA 2.323 64.599 62.300 -0.040 0.000 1.047 7 V CB -1.007 30.799 31.823 -0.028 0.000 0.649 7 V HN 0.436 nan 8.190 nan 0.000 0.447 8 I N 1.946 122.482 120.570 -0.056 0.000 2.181 8 I HA -0.242 3.928 4.170 -0.000 0.000 0.247 8 I C 2.402 178.458 176.117 -0.103 0.000 1.081 8 I CA 2.131 63.392 61.300 -0.065 0.000 1.340 8 I CB -0.906 37.059 38.000 -0.058 0.000 1.036 8 I HN 0.411 nan 8.210 nan 0.000 0.417 9 A N 1.574 124.312 122.820 -0.137 0.000 1.825 9 A HA -0.179 4.141 4.320 -0.000 0.000 0.214 9 A C 2.236 179.640 177.584 -0.299 0.000 1.206 9 A CA 1.737 53.626 52.037 -0.247 0.000 0.609 9 A CB -0.904 17.945 19.000 -0.252 0.000 0.851 9 A HN 0.625 nan 8.150 nan 0.000 0.445 10 R N 0.243 120.635 120.500 -0.180 0.000 2.387 10 R HA 0.285 4.625 4.340 -0.000 0.000 0.203 10 R C 1.164 177.447 176.300 -0.028 0.000 1.121 10 R CA 1.080 57.151 56.100 -0.049 0.000 1.129 10 R CB -0.498 29.809 30.300 0.012 0.000 0.905 10 R HN 0.339 nan 8.270 nan 0.000 0.477 11 A N 1.996 124.776 122.820 -0.066 0.000 1.909 11 A HA -0.016 4.304 4.320 -0.000 0.000 0.210 11 A C 2.060 179.626 177.584 -0.030 0.000 1.273 11 A CA 0.374 52.388 52.037 -0.039 0.000 0.654 11 A CB -0.211 18.764 19.000 -0.042 0.000 0.945 11 A HN 0.489 nan 8.150 nan 0.000 0.471 12 R N -0.854 119.612 120.500 -0.057 0.000 2.235 12 R HA -0.030 4.310 4.340 -0.000 0.000 0.213 12 R C 1.747 178.038 176.300 -0.014 0.000 1.059 12 R CA 1.440 57.522 56.100 -0.029 0.000 0.997 12 R CB -0.762 29.511 30.300 -0.045 0.000 0.884 12 R HN 0.730 nan 8.270 nan 0.000 0.462 13 H N 1.169 120.115 119.070 -0.207 0.000 2.261 13 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 13 H C 1.944 177.146 175.328 -0.210 0.000 1.067 13 H CA 1.441 57.265 56.048 -0.373 0.000 1.297 13 H CB 0.160 29.692 29.762 -0.384 0.000 1.377 13 H HN 0.117 nan 8.280 nan 0.000 0.492 14 K N 1.082 121.488 120.400 0.010 0.000 2.160 14 K HA -0.183 4.137 4.320 -0.000 0.000 0.206 14 K C 2.192 178.794 176.600 0.004 0.000 1.047 14 K CA 1.089 57.369 56.287 -0.011 0.000 0.930 14 K CB 0.107 32.603 32.500 -0.006 0.000 0.720 14 K HN 0.082 nan 8.250 nan 0.000 0.450 15 K N 0.859 121.269 120.400 0.018 0.000 1.965 15 K HA -0.191 4.129 4.320 -0.000 0.000 0.220 15 K C 1.949 178.584 176.600 0.059 0.000 1.046 15 K CA 1.837 58.145 56.287 0.034 0.000 0.974 15 K CB -0.381 32.144 32.500 0.041 0.000 0.738 15 K HN 0.020 nan 8.250 nan 0.000 0.444 16 I N 1.609 122.245 120.570 0.110 0.000 2.185 16 I HA -0.278 3.892 4.170 -0.000 0.000 0.246 16 I C 1.746 177.948 176.117 0.141 0.000 1.088 16 I CA 0.828 62.239 61.300 0.186 0.000 1.347 16 I CB -0.560 37.681 38.000 0.401 0.000 1.041 16 I HN 0.257 nan 8.210 nan 0.000 0.415 17 L N 0.581 121.861 121.223 0.095 0.000 2.974 17 L HA -0.006 4.334 4.340 -0.000 0.000 0.250 17 L C 1.247 178.118 176.870 0.002 0.000 1.376 17 L CA 1.071 55.941 54.840 0.050 0.000 1.170 17 L CB -1.274 40.779 42.059 -0.009 0.000 1.577 17 L HN 0.261 nan 8.230 nan 0.000 0.429 18 K N -1.710 118.685 120.400 -0.007 0.000 2.824 18 K HA 0.097 4.417 4.320 -0.000 0.000 0.178 18 K C 1.048 177.606 176.600 -0.069 0.000 1.749 18 K CA 0.052 56.315 56.287 -0.039 0.000 1.342 18 K CB 0.055 32.546 32.500 -0.015 0.000 1.902 18 K HN 0.364 nan 8.250 nan 0.000 0.618 19 Q N 0.303 120.086 119.800 -0.028 0.000 2.491 19 Q HA 0.098 4.438 4.340 -0.000 0.000 0.214 19 Q C 0.950 176.885 176.000 -0.108 0.000 0.970 19 Q CA 0.736 56.526 55.803 -0.022 0.000 0.960 19 Q CB 0.629 29.392 28.738 0.041 0.000 0.996 19 Q HN 0.333 nan 8.270 nan 0.000 0.524 20 A N 0.115 122.773 122.820 -0.269 0.000 2.141 20 A HA 0.071 4.391 4.320 -0.000 0.000 0.201 20 A C 0.396 177.396 177.584 -0.974 0.000 1.344 20 A CA -0.309 51.284 52.037 -0.740 0.000 0.971 20 A CB 0.519 19.377 19.000 -0.238 0.000 1.035 20 A HN -0.045 nan 8.150 nan 0.000 0.480 21 K N 0.987 121.129 120.400 -0.430 0.000 2.401 21 K HA 0.111 4.431 4.320 -0.000 0.000 0.267 21 K C 1.022 177.439 176.600 -0.305 0.000 1.140 21 K CA 1.253 57.375 56.287 -0.275 0.000 1.199 21 K CB -0.350 32.065 32.500 -0.140 0.000 0.822 21 K HN 0.927 nan 8.250 nan 0.000 0.488 22 G N 3.143 111.829 108.800 -0.189 0.000 2.624 22 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.190 22 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.190 22 G C -0.226 174.803 174.900 0.215 0.000 1.008 22 G CA -0.598 44.500 45.100 -0.004 0.000 0.731 22 G HN 0.539 nan 8.290 nan 0.000 0.478 23 Y N 0.607 120.945 120.300 0.064 0.000 2.309 23 Y HA 0.549 5.099 4.550 -0.000 0.000 0.327 23 Y C 0.931 176.896 175.900 0.109 0.000 1.172 23 Y CA -1.370 56.778 58.100 0.081 0.000 1.280 23 Y CB 0.652 39.144 38.460 0.053 0.000 1.234 23 Y HN 0.216 nan 8.280 nan 0.000 0.512 24 Y N 2.236 122.641 120.300 0.176 0.000 2.296 24 Y HA 0.411 4.961 4.550 -0.000 0.000 0.343 24 Y C 0.765 176.718 175.900 0.087 0.000 1.292 24 Y CA 0.386 58.545 58.100 0.098 0.000 1.490 24 Y CB 0.212 38.711 38.460 0.064 0.000 1.359 24 Y HN 0.868 nan 8.280 nan 0.000 0.599 25 G N 1.476 109.569 108.800 -1.178 0.000 2.749 25 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.242 25 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.242 25 G C 0.703 175.418 174.900 -0.309 0.000 1.364 25 G CA 0.194 44.770 45.100 -0.874 0.000 0.888 25 G HN 1.639 nan 8.290 nan 0.000 0.566 26 A N -0.482 122.214 122.820 -0.207 0.000 2.245 26 A HA -0.069 4.251 4.320 -0.000 0.000 0.217 26 A C 2.387 179.949 177.584 -0.037 0.000 1.171 26 A CA 2.102 54.083 52.037 -0.094 0.000 0.688 26 A CB -0.406 18.551 19.000 -0.072 0.000 0.781 26 A HN 0.711 nan 8.150 nan 0.000 0.479 27 R N -0.269 120.219 120.500 -0.020 0.000 2.170 27 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 27 R C 0.779 177.139 176.300 0.101 0.000 1.145 27 R CA 1.572 57.726 56.100 0.091 0.000 0.984 27 R CB -0.227 30.185 30.300 0.186 0.000 0.869 27 R HN 0.502 nan 8.270 nan 0.000 0.455 28 S N -0.888 114.831 115.700 0.032 0.000 2.780 28 S HA 0.210 4.680 4.470 -0.000 0.000 0.248 28 S C 0.905 175.494 174.600 -0.017 0.000 1.036 28 S CA -0.511 57.678 58.200 -0.019 0.000 1.061 28 S CB 0.766 63.938 63.200 -0.048 0.000 1.037 28 S HN 0.333 nan 8.310 nan 0.000 0.584 29 R N -0.164 120.328 120.500 -0.014 0.000 2.276 29 R HA 0.415 4.755 4.340 -0.000 0.000 0.195 29 R C 0.865 177.160 176.300 -0.009 0.000 0.908 29 R CA -0.017 56.073 56.100 -0.017 0.000 1.083 29 R CB -0.093 30.189 30.300 -0.030 0.000 1.182 29 R HN 0.203 nan 8.270 nan 0.000 0.608 30 V N -0.189 119.724 119.914 -0.002 0.000 3.653 30 V HA 0.161 4.281 4.120 -0.000 0.000 0.281 30 V C 0.082 176.218 176.094 0.071 0.000 1.132 30 V CA -0.184 62.123 62.300 0.013 0.000 0.915 30 V CB 1.550 33.369 31.823 -0.007 0.000 1.241 30 V HN 0.257 nan 8.190 nan 0.000 0.441 31 Y N -0.553 119.697 120.300 -0.083 0.000 2.731 31 Y HA 0.345 4.895 4.550 -0.000 0.000 0.269 31 Y C 2.228 178.128 175.900 -0.001 0.000 1.156 31 Y CA 0.797 58.844 58.100 -0.087 0.000 1.191 31 Y CB -0.136 38.157 38.460 -0.279 0.000 1.382 31 Y HN 0.498 nan 8.280 nan 0.000 0.477 32 R N 0.393 120.680 120.500 -0.356 0.000 2.154 32 R HA -0.165 4.175 4.340 -0.000 0.000 0.248 32 R C 2.034 178.208 176.300 -0.210 0.000 1.155 32 R CA 2.455 58.329 56.100 -0.377 0.000 0.979 32 R CB -0.441 29.761 30.300 -0.163 0.000 0.869 32 R HN 0.478 nan 8.270 nan 0.000 0.452 33 V N -3.772 116.077 119.914 -0.108 0.000 2.795 33 V HA 0.251 4.371 4.120 -0.000 0.000 0.243 33 V C 2.096 178.200 176.094 0.017 0.000 1.069 33 V CA 0.967 63.245 62.300 -0.037 0.000 1.089 33 V CB -0.352 31.457 31.823 -0.024 0.000 0.756 33 V HN 0.175 nan 8.190 nan 0.000 0.471 34 A N 0.058 122.907 122.820 0.048 0.000 1.986 34 A HA -0.183 4.137 4.320 -0.000 0.000 0.220 34 A C 2.085 179.773 177.584 0.172 0.000 1.171 34 A CA 2.339 54.459 52.037 0.138 0.000 0.640 34 A CB -0.939 18.161 19.000 0.166 0.000 0.811 34 A HN 0.726 nan 8.150 nan 0.000 0.451 35 F N 0.187 120.084 119.950 -0.088 0.000 2.118 35 F HA -0.113 4.414 4.527 -0.000 0.000 0.293 35 F C 2.360 178.126 175.800 -0.056 0.000 1.102 35 F CA 1.680 59.634 58.000 -0.078 0.000 1.247 35 F CB -0.154 38.648 39.000 -0.330 0.000 1.017 35 F HN 0.236 nan 8.300 nan 0.000 0.475 36 Q N 0.257 120.063 119.800 0.010 0.000 2.557 36 Q HA -0.051 4.289 4.340 -0.000 0.000 0.217 36 Q C 1.503 177.451 176.000 -0.086 0.000 0.978 36 Q CA 0.412 56.172 55.803 -0.071 0.000 0.950 36 Q CB -0.108 28.615 28.738 -0.025 0.000 0.991 36 Q HN 0.532 nan 8.270 nan 0.000 0.533 37 A N -0.202 122.594 122.820 -0.040 0.000 1.982 37 A HA 0.002 4.322 4.320 -0.000 0.000 0.217 37 A C 2.086 179.666 177.584 -0.008 0.000 1.457 37 A CA 0.287 52.328 52.037 0.007 0.000 0.654 37 A CB -0.593 18.523 19.000 0.192 0.000 1.150 37 A HN 0.140 nan 8.150 nan 0.000 0.509 38 V N 1.540 121.497 119.914 0.072 0.000 2.250 38 V HA -0.345 3.775 4.120 -0.000 0.000 0.253 38 V C 2.464 178.504 176.094 -0.091 0.000 1.065 38 V CA 2.164 64.492 62.300 0.048 0.000 1.039 38 V CB -1.019 30.820 31.823 0.028 0.000 0.647 38 V HN 0.523 nan 8.190 nan 0.000 0.446 39 I N -0.426 120.001 120.570 -0.237 0.000 2.103 39 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 39 I C 2.569 178.561 176.117 -0.207 0.000 1.036 39 I CA 1.950 63.083 61.300 -0.279 0.000 1.300 39 I CB -1.347 36.420 38.000 -0.389 0.000 1.010 39 I HN 0.363 nan 8.210 nan 0.000 0.406 40 K N 0.640 120.909 120.400 -0.219 0.000 2.001 40 K HA -0.197 4.123 4.320 -0.000 0.000 0.214 40 K C 2.163 178.609 176.600 -0.257 0.000 1.050 40 K CA 1.964 58.072 56.287 -0.297 0.000 0.934 40 K CB -0.618 31.700 32.500 -0.303 0.000 0.718 40 K HN 0.386 nan 8.250 nan 0.000 0.443 41 A N 0.573 123.328 122.820 -0.108 0.000 1.903 41 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 41 A C 2.443 180.050 177.584 0.039 0.000 1.191 41 A CA 2.555 54.610 52.037 0.030 0.000 0.638 41 A CB -1.319 17.715 19.000 0.056 0.000 0.823 41 A HN 0.493 nan 8.150 nan 0.000 0.451 42 G N -1.295 107.499 108.800 -0.010 0.000 2.485 42 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.221 42 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.221 42 G C 1.597 176.506 174.900 0.016 0.000 1.115 42 G CA 1.176 46.276 45.100 0.000 0.000 0.751 42 G HN 0.695 nan 8.290 nan 0.000 0.567 43 Q N -1.001 118.773 119.800 -0.043 0.000 2.061 43 Q HA 0.055 4.395 4.340 -0.000 0.000 0.195 43 Q C 2.245 178.314 176.000 0.115 0.000 0.967 43 Q CA 0.718 56.506 55.803 -0.025 0.000 0.829 43 Q CB -0.253 28.387 28.738 -0.164 0.000 0.900 43 Q HN 0.648 nan 8.270 nan 0.000 0.450 44 Y N 0.905 121.218 120.300 0.020 0.000 2.030 44 Y HA -0.376 4.174 4.550 -0.000 0.000 0.274 44 Y C 2.604 178.516 175.900 0.020 0.000 1.153 44 Y CA 0.511 58.615 58.100 0.007 0.000 1.115 44 Y CB -0.302 38.141 38.460 -0.028 0.000 0.969 44 Y HN 0.230 nan 8.280 nan 0.000 0.488 45 A N 0.053 122.999 122.820 0.210 0.000 1.859 45 A HA -0.368 3.952 4.320 -0.000 0.000 0.218 45 A C 1.973 179.623 177.584 0.110 0.000 1.209 45 A CA 2.176 54.284 52.037 0.118 0.000 0.639 45 A CB -1.779 17.285 19.000 0.106 0.000 0.835 45 A HN 0.678 nan 8.150 nan 0.000 0.450 46 Y N 0.442 120.759 120.300 0.029 0.000 2.132 46 Y HA -0.313 4.237 4.550 -0.000 0.000 0.280 46 Y C 2.576 178.484 175.900 0.014 0.000 1.193 46 Y CA 2.619 60.728 58.100 0.014 0.000 1.157 46 Y CB -0.276 38.187 38.460 0.005 0.000 0.966 46 Y HN 0.346 nan 8.280 nan 0.000 0.511 47 R N 0.057 120.620 120.500 0.105 0.000 2.061 47 R HA -0.148 4.192 4.340 -0.000 0.000 0.230 47 R C 1.676 177.937 176.300 -0.064 0.000 1.140 47 R CA 1.942 58.055 56.100 0.021 0.000 0.940 47 R CB -0.443 29.942 30.300 0.142 0.000 0.839 47 R HN 0.326 nan 8.270 nan 0.000 0.429 48 D N 0.084 120.465 120.400 -0.031 0.000 2.263 48 D HA -0.132 4.508 4.640 -0.000 0.000 0.208 48 D C 1.864 178.092 176.300 -0.120 0.000 0.971 48 D CA 0.706 54.654 54.000 -0.087 0.000 0.867 48 D CB -0.161 40.587 40.800 -0.086 0.000 0.929 48 D HN 0.097 nan 8.370 nan 0.000 0.492 49 R N 0.671 121.100 120.500 -0.118 0.000 2.103 49 R HA -0.096 4.244 4.340 -0.000 0.000 0.242 49 R C 1.791 178.000 176.300 -0.151 0.000 1.142 49 R CA 1.340 57.361 56.100 -0.130 0.000 0.960 49 R CB 0.035 30.243 30.300 -0.153 0.000 0.858 49 R HN -0.015 nan 8.270 nan 0.000 0.439 50 R N -0.340 120.051 120.500 -0.182 0.000 2.200 50 R HA 0.093 4.433 4.340 -0.000 0.000 0.208 50 R C 2.128 178.348 176.300 -0.133 0.000 1.033 50 R CA 0.944 56.953 56.100 -0.153 0.000 1.000 50 R CB -0.082 30.117 30.300 -0.168 0.000 0.906 50 R HN 0.387 nan 8.270 nan 0.000 0.462 51 Q N -0.119 119.594 119.800 -0.144 0.000 2.172 51 Q HA -0.048 4.292 4.340 -0.000 0.000 0.200 51 Q C 1.976 177.844 176.000 -0.220 0.000 0.964 51 Q CA 0.919 56.629 55.803 -0.155 0.000 0.855 51 Q CB -0.063 28.587 28.738 -0.146 0.000 0.918 51 Q HN 0.245 nan 8.270 nan 0.000 0.444 52 R N 1.761 122.109 120.500 -0.253 0.000 2.083 52 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 52 R C 1.365 177.444 176.300 -0.370 0.000 1.137 52 R CA 1.443 57.302 56.100 -0.401 0.000 0.951 52 R CB 0.047 30.151 30.300 -0.327 0.000 0.851 52 R HN 0.083 nan 8.270 nan 0.000 0.434 53 K N -0.113 120.177 120.400 -0.182 0.000 2.585 53 K HA -0.094 4.226 4.320 -0.000 0.000 0.194 53 K C 1.655 178.204 176.600 -0.086 0.000 1.037 53 K CA 0.783 57.026 56.287 -0.074 0.000 0.964 53 K CB 0.132 32.622 32.500 -0.016 0.000 0.787 53 K HN 0.284 nan 8.250 nan 0.000 0.488 54 R N 0.059 120.460 120.500 -0.165 0.000 2.191 54 R HA 0.070 4.410 4.340 -0.000 0.000 0.187 54 R C 1.905 178.090 176.300 -0.192 0.000 1.078 54 R CA 0.010 56.029 56.100 -0.136 0.000 1.139 54 R CB -0.110 30.120 30.300 -0.117 0.000 1.120 54 R HN 0.083 nan 8.270 nan 0.000 0.536 55 Q N 0.312 119.950 119.800 -0.270 0.000 2.325 55 Q HA -0.151 4.189 4.340 -0.000 0.000 0.211 55 Q C 1.395 177.261 176.000 -0.223 0.000 0.988 55 Q CA 1.540 57.176 55.803 -0.279 0.000 0.887 55 Q CB -0.023 28.485 28.738 -0.383 0.000 0.915 55 Q HN 0.391 nan 8.270 nan 0.000 0.440 56 F N -0.897 118.769 119.950 -0.474 0.000 2.505 56 F HA 0.066 4.593 4.527 0.000 0.000 0.289 56 F C 2.557 177.674 175.800 -1.138 0.000 1.101 56 F CA -0.305 57.145 58.000 -0.916 0.000 1.446 56 F CB 0.217 38.538 39.000 -1.132 0.000 1.123 56 F HN -0.034 nan 8.300 nan 0.000 0.564 57 R N 1.023 121.269 120.500 -0.424 0.000 2.062 57 R HA -0.171 4.169 4.340 -0.000 0.000 0.231 57 R C 1.817 178.114 176.300 -0.005 0.000 1.136 57 R CA 1.650 57.734 56.100 -0.027 0.000 0.948 57 R CB -0.223 30.135 30.300 0.097 0.000 0.845 57 R HN 0.262 nan 8.270 nan 0.000 0.430 58 Q N 0.392 120.148 119.800 -0.073 0.000 2.500 58 Q HA -0.079 4.261 4.340 -0.000 0.000 0.213 58 Q C 1.727 177.678 176.000 -0.081 0.000 0.974 58 Q CA 0.562 56.324 55.803 -0.069 0.000 0.918 58 Q CB 0.120 28.812 28.738 -0.077 0.000 0.980 58 Q HN 0.310 nan 8.270 nan 0.000 0.505 59 L N -0.958 120.189 121.223 -0.128 0.000 2.185 59 L HA -0.014 4.326 4.340 -0.000 0.000 0.198 59 L C 1.461 178.301 176.870 -0.050 0.000 1.079 59 L CA 1.181 55.943 54.840 -0.130 0.000 0.780 59 L CB -0.643 41.301 42.059 -0.192 0.000 0.955 59 L HN 0.358 nan 8.230 nan 0.000 0.462 60 W N 1.207 122.504 121.300 -0.005 0.000 2.311 60 W HA -0.242 4.418 4.660 0.000 0.000 0.326 60 W C 2.726 179.234 176.519 -0.020 0.000 1.239 60 W CA 1.136 58.465 57.345 -0.027 0.000 1.258 60 W CB -1.302 28.159 29.460 0.002 0.000 1.165 60 W HN 0.165 nan 8.180 nan 0.000 0.466 61 I N 0.656 121.367 120.570 0.235 0.000 2.143 61 I HA -0.404 3.766 4.170 -0.000 0.000 0.245 61 I C 2.625 178.707 176.117 -0.058 0.000 1.068 61 I CA 2.061 63.369 61.300 0.014 0.000 1.326 61 I CB -1.166 36.704 38.000 -0.218 0.000 1.028 61 I HN -0.110 nan 8.210 nan 0.000 0.412 62 A N 1.553 124.343 122.820 -0.051 0.000 1.896 62 A HA -0.305 4.015 4.320 -0.000 0.000 0.220 62 A C 2.307 179.878 177.584 -0.022 0.000 1.206 62 A CA 2.717 54.723 52.037 -0.052 0.000 0.647 62 A CB -0.803 18.169 19.000 -0.047 0.000 0.828 62 A HN 0.538 nan 8.150 nan 0.000 0.455 63 R N -0.782 119.717 120.500 -0.002 0.000 2.093 63 R HA 0.097 4.437 4.340 -0.000 0.000 0.224 63 R C 1.858 178.146 176.300 -0.019 0.000 1.101 63 R CA 1.068 57.152 56.100 -0.027 0.000 0.979 63 R CB -0.553 29.717 30.300 -0.050 0.000 0.877 63 R HN 0.406 nan 8.270 nan 0.000 0.441 64 I N 2.496 123.105 120.570 0.065 0.000 2.069 64 I HA -0.313 3.857 4.170 -0.000 0.000 0.237 64 I C 2.114 178.374 176.117 0.238 0.000 1.053 64 I CA 1.805 63.211 61.300 0.177 0.000 1.311 64 I CB -1.368 36.886 38.000 0.422 0.000 1.030 64 I HN 0.260 nan 8.210 nan 0.000 0.398 65 N N 1.085 119.952 118.700 0.278 0.000 2.104 65 N HA -0.160 4.580 4.740 -0.000 0.000 0.190 65 N C 1.800 177.378 175.510 0.114 0.000 1.024 65 N CA 1.930 55.138 53.050 0.263 0.000 0.853 65 N CB -0.136 38.440 38.487 0.147 0.000 1.008 65 N HN 0.345 nan 8.380 nan 0.000 0.424 66 A N 0.246 123.095 122.820 0.048 0.000 1.908 66 A HA -0.011 4.309 4.320 -0.000 0.000 0.218 66 A C 2.376 179.959 177.584 -0.001 0.000 1.181 66 A CA 2.066 54.108 52.037 0.009 0.000 0.627 66 A CB -1.367 17.621 19.000 -0.020 0.000 0.818 66 A HN 0.493 nan 8.150 nan 0.000 0.445 67 A N -0.107 122.691 122.820 -0.037 0.000 1.835 67 A HA 0.151 4.471 4.320 -0.000 0.000 0.215 67 A C 2.559 180.230 177.584 0.144 0.000 1.199 67 A CA 2.348 54.349 52.037 -0.060 0.000 0.615 67 A CB -1.299 17.409 19.000 -0.486 0.000 0.838 67 A HN 1.211 nan 8.150 nan 0.000 0.444 68 A N -0.766 122.164 122.820 0.183 0.000 2.024 68 A HA -0.197 4.123 4.320 -0.000 0.000 0.220 68 A C 2.155 179.717 177.584 -0.037 0.000 1.164 68 A CA 2.225 54.227 52.037 -0.059 0.000 0.643 68 A CB -0.454 18.293 19.000 -0.423 0.000 0.806 68 A HN 0.452 nan 8.150 nan 0.000 0.451 69 R N -0.568 119.943 120.500 0.018 0.000 2.115 69 R HA -0.121 4.219 4.340 -0.000 0.000 0.230 69 R C 2.186 178.492 176.300 0.009 0.000 1.111 69 R CA 1.701 57.812 56.100 0.018 0.000 0.976 69 R CB -0.498 29.820 30.300 0.029 0.000 0.870 69 R HN 0.546 nan 8.270 nan 0.000 0.445 70 Q N -0.109 119.702 119.800 0.018 0.000 2.170 70 Q HA -0.077 4.263 4.340 -0.000 0.000 0.203 70 Q C 0.085 176.089 176.000 0.006 0.000 0.976 70 Q CA 1.672 57.485 55.803 0.017 0.000 0.858 70 Q CB -0.020 28.739 28.738 0.034 0.000 0.907 70 Q HN 0.427 nan 8.270 nan 0.000 0.433 71 N N -2.005 116.690 118.700 -0.009 0.000 2.607 71 N HA 0.347 5.087 4.740 -0.000 0.000 0.284 71 N C 0.646 176.134 175.510 -0.036 0.000 1.365 71 N CA 0.529 53.556 53.050 -0.037 0.000 0.862 71 N CB -0.424 38.008 38.487 -0.091 0.000 1.107 71 N HN 0.106 nan 8.380 nan 0.000 0.463 72 G N -1.258 107.512 108.800 -0.050 0.000 3.651 72 G HA2 0.378 4.338 3.960 -0.000 0.000 0.279 72 G HA3 0.378 4.338 3.960 -0.000 0.000 0.279 72 G C -0.508 174.377 174.900 -0.025 0.000 1.024 72 G CA 0.149 45.231 45.100 -0.030 0.000 0.813 72 G HN 0.290 nan 8.290 nan 0.000 0.518 73 I N 1.138 121.681 120.570 -0.045 0.000 2.785 73 I HA 0.687 4.857 4.170 -0.000 0.000 0.302 73 I C -0.150 175.971 176.117 0.007 0.000 1.069 73 I CA -1.245 60.046 61.300 -0.016 0.000 1.045 73 I CB 2.374 40.361 38.000 -0.022 0.000 1.236 73 I HN -0.000 nan 8.210 nan 0.000 0.429 74 S N 5.129 120.874 115.700 0.076 0.000 2.593 74 S HA 0.318 4.788 4.470 -0.000 0.000 0.297 74 S C 0.919 175.665 174.600 0.242 0.000 1.112 74 S CA -0.360 57.919 58.200 0.132 0.000 1.043 74 S CB 0.849 64.120 63.200 0.118 0.000 1.054 74 S HN 0.734 nan 8.310 nan 0.000 0.516 75 Y N 3.325 123.734 120.300 0.182 0.000 1.997 75 Y HA -0.324 4.226 4.550 0.000 0.000 0.265 75 Y C 2.401 178.437 175.900 0.226 0.000 1.193 75 Y CA 2.769 61.038 58.100 0.281 0.000 1.106 75 Y CB -1.156 37.417 38.460 0.190 0.000 0.940 75 Y HN 0.825 nan 8.280 nan 0.000 0.494 76 S N 0.343 116.216 115.700 0.288 0.000 2.452 76 S HA -0.372 4.098 4.470 -0.000 0.000 0.253 76 S C 1.859 176.471 174.600 0.020 0.000 1.061 76 S CA 2.222 60.509 58.200 0.144 0.000 1.273 76 S CB -0.679 62.609 63.200 0.147 0.000 1.191 76 S HN 0.469 nan 8.310 nan 0.000 0.430 77 K N 0.185 120.621 120.400 0.061 0.000 2.209 77 K HA -0.022 4.298 4.320 -0.000 0.000 0.204 77 K C 1.859 178.487 176.600 0.046 0.000 1.048 77 K CA 1.006 57.315 56.287 0.037 0.000 0.940 77 K CB -0.312 32.218 32.500 0.051 0.000 0.729 77 K HN 0.417 nan 8.250 nan 0.000 0.451 78 F N 1.660 121.556 119.950 -0.090 0.000 2.000 78 F HA -0.310 4.217 4.527 -0.000 0.000 0.296 78 F C 2.151 177.853 175.800 -0.163 0.000 1.159 78 F CA 1.244 59.177 58.000 -0.111 0.000 1.183 78 F CB -0.194 38.755 39.000 -0.084 0.000 0.959 78 F HN -0.085 nan 8.300 nan 0.000 0.490 79 I N 1.581 121.746 120.570 -0.676 0.000 2.315 79 I HA -0.357 3.813 4.170 -0.000 0.000 0.251 79 I C 2.045 177.917 176.117 -0.408 0.000 1.125 79 I CA 2.123 62.969 61.300 -0.758 0.000 1.392 79 I CB -1.412 36.127 38.000 -0.767 0.000 1.065 79 I HN 0.539 nan 8.210 nan 0.000 0.424 80 N N 0.382 118.928 118.700 -0.258 0.000 2.069 80 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 80 N C 2.009 177.440 175.510 -0.132 0.000 1.031 80 N CA 1.513 54.476 53.050 -0.144 0.000 0.852 80 N CB -0.267 38.176 38.487 -0.074 0.000 1.018 80 N HN 0.411 nan 8.380 nan 0.000 0.423 81 G N 1.631 110.357 108.800 -0.123 0.000 2.433 81 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.216 81 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.216 81 G C 1.681 176.498 174.900 -0.139 0.000 1.186 81 G CA 0.556 45.601 45.100 -0.091 0.000 0.779 81 G HN 0.246 nan 8.290 nan 0.000 0.543 82 L N 0.341 121.413 121.223 -0.252 0.000 2.051 82 L HA -0.203 4.137 4.340 -0.000 0.000 0.214 82 L C 2.779 179.537 176.870 -0.186 0.000 1.076 82 L CA 1.858 56.535 54.840 -0.271 0.000 0.758 82 L CB -0.401 41.367 42.059 -0.485 0.000 0.890 82 L HN 0.244 nan 8.230 nan 0.000 0.433 83 K N 0.754 121.043 120.400 -0.184 0.000 1.973 83 K HA -0.168 4.152 4.320 -0.000 0.000 0.212 83 K C 1.984 178.531 176.600 -0.088 0.000 1.047 83 K CA 1.554 57.767 56.287 -0.125 0.000 0.937 83 K CB -0.196 32.236 32.500 -0.115 0.000 0.721 83 K HN 0.066 nan 8.250 nan 0.000 0.440 84 K N 0.694 121.046 120.400 -0.079 0.000 2.015 84 K HA -0.151 4.169 4.320 -0.000 0.000 0.220 84 K C 0.786 177.354 176.600 -0.052 0.000 1.055 84 K CA 1.318 57.572 56.287 -0.056 0.000 0.951 84 K CB -0.965 31.506 32.500 -0.047 0.000 0.725 84 K HN 0.326 nan 8.250 nan 0.000 0.449 85 A N 2.438 125.223 122.820 -0.058 0.000 2.532 85 A HA 0.003 4.323 4.320 -0.000 0.000 0.269 85 A C 0.033 177.586 177.584 -0.051 0.000 1.079 85 A CA 0.424 52.431 52.037 -0.050 0.000 0.800 85 A CB -0.476 18.491 19.000 -0.054 0.000 1.000 85 A HN 0.323 nan 8.150 nan 0.000 0.522 86 S N 2.167 117.843 115.700 -0.039 0.000 4.268 86 S HA -0.068 4.402 4.470 -0.000 0.000 0.291 86 S C 1.587 176.162 174.600 -0.041 0.000 0.440 86 S CA 0.482 58.660 58.200 -0.035 0.000 1.363 86 S CB -1.364 61.819 63.200 -0.028 0.000 1.853 86 S HN 1.550 nan 8.310 nan 0.000 0.331 87 V N 1.447 121.334 119.914 -0.045 0.000 0.682 87 V HA -0.401 3.719 4.120 -0.000 0.000 0.092 87 V C 0.896 176.952 176.094 -0.062 0.000 0.911 87 V CA 2.030 64.301 62.300 -0.050 0.000 3.124 87 V CB -1.310 30.491 31.823 -0.038 0.000 0.267 87 V HN 1.199 nan 8.190 nan 0.000 0.218 88 E N -0.352 119.817 120.200 -0.052 0.000 6.456 88 E HA -0.194 4.156 4.350 -0.000 0.000 0.224 88 E C 0.115 176.674 176.600 -0.069 0.000 1.370 88 E CA 0.742 57.108 56.400 -0.056 0.000 1.397 88 E CB -0.612 29.050 29.700 -0.063 0.000 0.962 88 E HN 0.539 nan 8.360 nan 0.000 0.301 89 I N 3.476 124.012 120.570 -0.056 0.000 2.330 89 I HA -0.099 4.071 4.170 -0.000 0.000 0.229 89 I C 1.732 177.808 176.117 -0.068 0.000 1.063 89 I CA 1.595 62.859 61.300 -0.061 0.000 1.367 89 I CB -1.351 36.620 38.000 -0.048 0.000 1.158 89 I HN 0.718 nan 8.210 nan 0.000 0.411 90 D N -0.252 120.115 120.400 -0.055 0.000 3.006 90 D HA -0.238 4.402 4.640 -0.000 0.000 0.208 90 D C 0.694 176.946 176.300 -0.080 0.000 1.116 90 D CA 1.390 55.361 54.000 -0.048 0.000 0.998 90 D CB -0.505 40.283 40.800 -0.020 0.000 1.124 90 D HN 0.311 nan 8.370 nan 0.000 0.413 91 R N -1.404 119.039 120.500 -0.095 0.000 3.541 91 R HA -0.307 4.033 4.340 -0.000 0.000 0.594 91 R C 0.479 176.695 176.300 -0.140 0.000 0.241 91 R CA 1.941 57.961 56.100 -0.133 0.000 1.834 91 R CB -0.291 29.886 30.300 -0.205 0.000 0.914 91 R HN 0.231 nan 8.270 nan 0.000 0.604 92 K N -0.135 120.142 120.400 -0.205 0.000 2.360 92 K HA 0.207 4.527 4.320 -0.000 0.000 0.196 92 K C 1.603 177.889 176.600 -0.523 0.000 1.049 92 K CA 0.811 57.023 56.287 -0.125 0.000 1.049 92 K CB 0.282 32.859 32.500 0.129 0.000 0.881 92 K HN 0.464 nan 8.250 nan 0.000 0.542 93 I N 0.033 119.996 120.570 -1.012 0.000 2.729 93 I HA -0.080 4.090 4.170 -0.000 0.000 0.256 93 I C 1.048 176.778 176.117 -0.645 0.000 1.115 93 I CA 0.447 60.811 61.300 -1.559 0.000 1.446 93 I CB 0.363 37.272 38.000 -1.818 0.000 1.176 93 I HN 0.003 nan 8.210 nan 0.000 0.446 94 L N 1.645 122.624 121.223 -0.408 0.000 2.456 94 L HA -0.007 4.333 4.340 -0.000 0.000 0.224 94 L C 2.413 179.204 176.870 -0.132 0.000 1.148 94 L CA 1.429 56.148 54.840 -0.203 0.000 0.825 94 L CB -1.741 40.236 42.059 -0.136 0.000 0.937 94 L HN 0.361 nan 8.230 nan 0.000 0.450 95 A N 0.066 122.794 122.820 -0.152 0.000 2.276 95 A HA -0.099 4.221 4.320 -0.000 0.000 0.212 95 A C 1.608 179.131 177.584 -0.102 0.000 1.230 95 A CA 0.652 52.671 52.037 -0.031 0.000 0.844 95 A CB -0.704 18.328 19.000 0.052 0.000 0.860 95 A HN 0.529 nan 8.150 nan 0.000 0.486 96 D N -0.012 120.295 120.400 -0.155 0.000 2.363 96 D HA -0.117 4.523 4.640 -0.000 0.000 0.220 96 D C 1.373 177.573 176.300 -0.165 0.000 0.994 96 D CA 0.739 54.633 54.000 -0.177 0.000 0.890 96 D CB -0.666 40.038 40.800 -0.159 0.000 0.906 96 D HN 0.619 nan 8.370 nan 0.000 0.530 97 I N -3.138 117.389 120.570 -0.071 0.000 3.164 97 I HA 0.038 4.208 4.170 -0.000 0.000 0.278 97 I C 1.658 177.755 176.117 -0.033 0.000 1.320 97 I CA 0.721 62.026 61.300 0.008 0.000 1.422 97 I CB -0.352 37.695 38.000 0.079 0.000 1.066 97 I HN 0.082 nan 8.210 nan 0.000 0.503 98 A N 0.434 123.112 122.820 -0.236 0.000 2.308 98 A HA 0.379 4.699 4.320 -0.000 0.000 0.217 98 A C 1.872 179.247 177.584 -0.348 0.000 1.216 98 A CA 0.251 51.998 52.037 -0.482 0.000 0.864 98 A CB -0.060 18.151 19.000 -1.314 0.000 0.902 98 A HN 0.332 nan 8.150 nan 0.000 0.499 99 V N -1.683 118.040 119.914 -0.319 0.000 2.721 99 V HA 0.253 4.373 4.120 -0.000 0.000 0.236 99 V C 0.630 176.523 176.094 -0.335 0.000 1.116 99 V CA 0.590 62.628 62.300 -0.437 0.000 1.148 99 V CB -0.509 30.869 31.823 -0.742 0.000 0.886 99 V HN 0.434 nan 8.190 nan 0.000 0.490 100 F N 0.402 120.331 119.950 -0.036 0.000 2.483 100 F HA 0.469 4.996 4.527 -0.000 0.000 0.329 100 F C 0.743 176.541 175.800 -0.002 0.000 1.064 100 F CA -0.329 57.661 58.000 -0.016 0.000 0.986 100 F CB 0.959 39.951 39.000 -0.014 0.000 1.218 100 F HN 0.133 nan 8.300 nan 0.000 0.484 101 D N 1.481 122.008 120.400 0.212 0.000 2.689 101 D HA -0.236 4.404 4.640 -0.000 0.000 0.237 101 D C 1.163 177.533 176.300 0.115 0.000 1.148 101 D CA 0.747 54.825 54.000 0.129 0.000 0.656 101 D CB -0.634 40.236 40.800 0.118 0.000 1.050 101 D HN 0.702 nan 8.370 nan 0.000 0.426 102 K N -0.575 119.886 120.400 0.101 0.000 2.218 102 K HA -0.175 4.145 4.320 -0.000 0.000 0.205 102 K C 1.948 178.629 176.600 0.134 0.000 1.046 102 K CA 1.579 57.921 56.287 0.092 0.000 0.933 102 K CB 0.063 32.600 32.500 0.061 0.000 0.728 102 K HN 0.274 nan 8.250 nan 0.000 0.454 103 V N 1.258 121.233 119.914 0.101 0.000 2.287 103 V HA -0.219 3.901 4.120 -0.000 0.000 0.248 103 V C 1.580 177.736 176.094 0.104 0.000 1.053 103 V CA 1.500 63.850 62.300 0.084 0.000 1.027 103 V CB -0.889 30.969 31.823 0.058 0.000 0.646 103 V HN 0.467 nan 8.190 nan 0.000 0.447 104 A N -1.179 121.712 122.820 0.119 0.000 2.407 104 A HA 0.292 4.612 4.320 -0.000 0.000 0.257 104 A C 1.084 178.819 177.584 0.252 0.000 1.131 104 A CA 0.551 52.670 52.037 0.137 0.000 0.803 104 A CB -0.398 18.679 19.000 0.128 0.000 1.083 104 A HN 0.968 nan 8.150 nan 0.000 0.512 105 F N -1.496 118.475 119.950 0.034 0.000 2.565 105 F HA -0.380 4.147 4.527 0.000 0.000 0.684 105 F C 1.568 177.387 175.800 0.031 0.000 0.487 105 F CA 3.166 61.197 58.000 0.052 0.000 0.725 105 F CB -1.849 37.172 39.000 0.034 0.000 1.613 105 F HN 0.596 nan 8.300 nan 0.000 0.264 106 T N 1.343 115.781 114.554 -0.194 0.000 2.760 106 T HA -0.138 4.212 4.350 -0.000 0.000 0.269 106 T C 1.956 176.498 174.700 -0.264 0.000 1.047 106 T CA 2.181 64.086 62.100 -0.325 0.000 1.139 106 T CB -0.873 67.975 68.868 -0.033 0.000 0.855 106 T HN 0.777 nan 8.240 nan 0.000 0.471 107 A N 1.218 123.957 122.820 -0.135 0.000 1.872 107 A HA 0.094 4.414 4.320 -0.000 0.000 0.214 107 A C 2.293 179.819 177.584 -0.096 0.000 1.187 107 A CA 0.956 52.943 52.037 -0.083 0.000 0.614 107 A CB -0.799 18.185 19.000 -0.027 0.000 0.826 107 A HN 0.464 nan 8.150 nan 0.000 0.442 108 L N -0.110 121.059 121.223 -0.089 0.000 2.021 108 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 108 L C 2.516 179.384 176.870 -0.003 0.000 1.074 108 L CA 1.536 56.363 54.840 -0.021 0.000 0.760 108 L CB -0.981 41.118 42.059 0.067 0.000 0.889 108 L HN 0.260 nan 8.230 nan 0.000 0.433 109 V N -0.271 119.527 119.914 -0.194 0.000 2.250 109 V HA -0.356 3.764 4.120 -0.000 0.000 0.253 109 V C 2.503 178.561 176.094 -0.061 0.000 1.065 109 V CA 2.254 64.431 62.300 -0.205 0.000 1.039 109 V CB -0.613 30.913 31.823 -0.494 0.000 0.647 109 V HN 0.413 nan 8.190 nan 0.000 0.446 110 E N -0.089 120.059 120.200 -0.086 0.000 2.058 110 E HA -0.232 4.118 4.350 -0.000 0.000 0.194 110 E C 2.089 178.676 176.600 -0.021 0.000 0.997 110 E CA 1.534 57.905 56.400 -0.048 0.000 0.801 110 E CB -0.405 29.266 29.700 -0.049 0.000 0.746 110 E HN 0.499 nan 8.360 nan 0.000 0.450 111 K N 0.606 120.995 120.400 -0.017 0.000 2.032 111 K HA -0.220 4.100 4.320 -0.000 0.000 0.218 111 K C 1.866 178.459 176.600 -0.012 0.000 1.054 111 K CA 2.001 58.279 56.287 -0.016 0.000 0.941 111 K CB -0.889 31.599 32.500 -0.020 0.000 0.720 111 K HN 0.137 nan 8.250 nan 0.000 0.449 112 A N 0.814 123.639 122.820 0.009 0.000 1.851 112 A HA -0.254 4.066 4.320 -0.000 0.000 0.216 112 A C 2.034 179.627 177.584 0.015 0.000 1.195 112 A CA 2.431 54.472 52.037 0.007 0.000 0.622 112 A CB -0.711 18.335 19.000 0.078 0.000 0.831 112 A HN 0.464 nan 8.150 nan 0.000 0.444 113 K N -0.403 120.014 120.400 0.029 0.000 2.107 113 K HA -0.246 4.074 4.320 -0.000 0.000 0.211 113 K C 2.279 178.878 176.600 -0.002 0.000 1.049 113 K CA 1.466 57.759 56.287 0.010 0.000 0.927 113 K CB -0.446 32.051 32.500 -0.005 0.000 0.714 113 K HN 0.508 nan 8.250 nan 0.000 0.452 114 A N 1.468 124.283 122.820 -0.008 0.000 1.835 114 A HA -0.109 4.211 4.320 -0.000 0.000 0.215 114 A C 2.427 180.004 177.584 -0.012 0.000 1.199 114 A CA 1.904 53.934 52.037 -0.011 0.000 0.615 114 A CB -0.938 18.053 19.000 -0.014 0.000 0.838 114 A HN 0.349 nan 8.150 nan 0.000 0.444 115 A N -0.566 122.244 122.820 -0.017 0.000 2.024 115 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 115 A C 2.043 179.617 177.584 -0.017 0.000 1.164 115 A CA 1.489 53.514 52.037 -0.020 0.000 0.643 115 A CB -0.600 18.381 19.000 -0.031 0.000 0.806 115 A HN 0.489 nan 8.150 nan 0.000 0.451 116 L N -1.225 119.991 121.223 -0.012 0.000 2.478 116 L HA 0.064 4.404 4.340 -0.000 0.000 0.223 116 L C 1.611 178.478 176.870 -0.005 0.000 1.140 116 L CA 0.192 55.028 54.840 -0.007 0.000 0.842 116 L CB -0.601 41.459 42.059 0.003 0.000 0.953 116 L HN 0.479 nan 8.230 nan 0.000 0.452 117 A N 0.000 122.816 122.820 -0.006 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 -0.006 0.000 0.836 117 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486