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 3i20_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 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.034 52.037 -0.005 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 R N 1.022 121.519 120.500 -0.005 0.000 2.538 2 R HA 0.267 4.607 4.340 -0.000 0.000 0.282 2 R C -0.716 175.580 176.300 -0.007 0.000 1.009 2 R CA 0.409 56.505 56.100 -0.006 0.000 1.063 2 R CB 0.682 30.979 30.300 -0.006 0.000 0.945 2 R HN 0.418 nan 8.270 nan 0.000 0.414 3 V N 7.242 127.151 119.914 -0.008 0.000 2.311 3 V HA 0.019 4.139 4.120 -0.000 0.000 0.275 3 V C 1.228 177.315 176.094 -0.011 0.000 1.022 3 V CA -0.524 61.770 62.300 -0.010 0.000 0.830 3 V CB 1.302 33.118 31.823 -0.011 0.000 1.012 3 V HN 0.822 nan 8.190 nan 0.000 0.452 4 K N 5.246 125.640 120.400 -0.011 0.000 2.008 4 K HA -0.274 4.046 4.320 -0.000 0.000 0.231 4 K C 0.849 177.440 176.600 -0.014 0.000 1.031 4 K CA 1.913 58.193 56.287 -0.011 0.000 0.995 4 K CB -0.254 32.239 32.500 -0.011 0.000 0.747 4 K HN 0.582 nan 8.250 nan 0.000 0.447 5 R N 1.135 121.624 120.500 -0.018 0.000 1.558 5 R HA -0.197 4.143 4.340 -0.000 0.000 0.397 5 R C 0.269 176.554 176.300 -0.025 0.000 1.289 5 R CA 0.612 56.697 56.100 -0.025 0.000 1.129 5 R CB -1.409 28.876 30.300 -0.025 0.000 3.317 5 R HN 1.078 nan 8.270 nan 0.000 0.487 6 G N 1.635 110.416 108.800 -0.031 0.000 3.675 6 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.206 6 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.206 6 G C 0.608 175.494 174.900 -0.024 0.000 1.086 6 G CA 0.272 45.356 45.100 -0.027 0.000 0.894 6 G HN 1.348 nan 8.290 nan 0.000 0.412 7 V N 2.063 121.965 119.914 -0.020 0.000 2.407 7 V HA -0.040 4.080 4.120 -0.000 0.000 0.248 7 V C 2.561 178.640 176.094 -0.025 0.000 1.055 7 V CA 2.863 65.153 62.300 -0.017 0.000 1.049 7 V CB -0.471 31.344 31.823 -0.013 0.000 0.662 7 V HN 1.067 nan 8.190 nan 0.000 0.455 8 I N 0.186 120.734 120.570 -0.036 0.000 2.703 8 I HA 0.376 4.545 4.170 -0.000 0.000 0.259 8 I C 2.501 178.567 176.117 -0.085 0.000 1.151 8 I CA 1.566 62.837 61.300 -0.049 0.000 1.470 8 I CB -0.978 36.996 38.000 -0.045 0.000 1.112 8 I HN 0.179 nan 8.210 nan 0.000 0.437 9 A N 2.487 125.251 122.820 -0.092 0.000 1.883 9 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 9 A C 2.589 180.052 177.584 -0.201 0.000 1.186 9 A CA 2.431 54.373 52.037 -0.159 0.000 0.624 9 A CB -0.803 18.136 19.000 -0.102 0.000 0.822 9 A HN 0.697 nan 8.150 nan 0.000 0.444 10 R N -0.702 119.754 120.500 -0.072 0.000 2.161 10 R HA 0.296 4.636 4.340 -0.000 0.000 0.213 10 R C 2.094 178.382 176.300 -0.020 0.000 1.055 10 R CA 1.296 57.393 56.100 -0.004 0.000 0.996 10 R CB -0.605 29.719 30.300 0.040 0.000 0.901 10 R HN 0.268 nan 8.270 nan 0.000 0.456 11 A N 2.076 124.874 122.820 -0.036 0.000 1.915 11 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 11 A C 2.194 179.764 177.584 -0.024 0.000 1.198 11 A CA 1.954 53.979 52.037 -0.020 0.000 0.647 11 A CB -0.615 18.370 19.000 -0.024 0.000 0.825 11 A HN 0.470 nan 8.150 nan 0.000 0.456 12 R N -1.653 118.790 120.500 -0.094 0.000 2.070 12 R HA -0.150 4.190 4.340 -0.000 0.000 0.233 12 R C 2.173 178.449 176.300 -0.041 0.000 1.137 12 R CA 1.774 57.814 56.100 -0.099 0.000 0.945 12 R CB -0.736 29.427 30.300 -0.228 0.000 0.845 12 R HN 0.795 nan 8.270 nan 0.000 0.430 13 H N 0.259 119.260 119.070 -0.115 0.000 2.353 13 H HA -0.129 4.427 4.556 -0.000 0.000 0.298 13 H C 2.190 177.562 175.328 0.072 0.000 1.103 13 H CA 1.544 57.508 56.048 -0.141 0.000 1.293 13 H CB 0.070 29.649 29.762 -0.305 0.000 1.372 13 H HN 0.102 nan 8.280 nan 0.000 0.501 14 K N 0.909 121.400 120.400 0.152 0.000 2.147 14 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 14 K C 2.126 178.796 176.600 0.116 0.000 1.049 14 K CA 0.930 57.288 56.287 0.118 0.000 0.936 14 K CB 0.108 32.650 32.500 0.069 0.000 0.722 14 K HN 0.115 nan 8.250 nan 0.000 0.446 15 K N 0.410 120.879 120.400 0.115 0.000 2.217 15 K HA -0.104 4.216 4.320 -0.000 0.000 0.202 15 K C 1.646 178.329 176.600 0.138 0.000 1.051 15 K CA 0.819 57.168 56.287 0.103 0.000 0.952 15 K CB 0.135 32.685 32.500 0.084 0.000 0.736 15 K HN 0.022 nan 8.250 nan 0.000 0.453 16 I N 1.037 121.743 120.570 0.226 0.000 2.260 16 I HA -0.215 3.955 4.170 -0.000 0.000 0.237 16 I C 2.055 178.291 176.117 0.198 0.000 1.075 16 I CA 0.471 61.921 61.300 0.251 0.000 1.376 16 I CB -0.383 37.893 38.000 0.459 0.000 1.107 16 I HN 0.043 nan 8.210 nan 0.000 0.420 17 L N 0.754 122.123 121.223 0.243 0.000 2.034 17 L HA -0.309 4.031 4.340 -0.000 0.000 0.217 17 L C 2.504 179.427 176.870 0.089 0.000 1.077 17 L CA 1.927 56.866 54.840 0.166 0.000 0.769 17 L CB -1.526 40.632 42.059 0.164 0.000 0.890 17 L HN 0.320 nan 8.230 nan 0.000 0.435 18 K N 0.621 121.069 120.400 0.079 0.000 2.032 18 K HA -0.250 4.070 4.320 -0.000 0.000 0.218 18 K C 2.024 178.625 176.600 0.003 0.000 1.054 18 K CA 1.955 58.264 56.287 0.036 0.000 0.941 18 K CB -0.368 32.156 32.500 0.040 0.000 0.720 18 K HN 0.477 nan 8.250 nan 0.000 0.449 19 Q N -0.860 118.953 119.800 0.021 0.000 2.364 19 Q HA 0.013 4.353 4.340 -0.000 0.000 0.207 19 Q C 1.726 177.674 176.000 -0.087 0.000 0.970 19 Q CA 0.935 56.731 55.803 -0.011 0.000 0.888 19 Q CB -0.037 28.723 28.738 0.035 0.000 0.951 19 Q HN 0.459 nan 8.270 nan 0.000 0.469 20 A N 1.190 123.978 122.820 -0.053 0.000 2.235 20 A HA -0.015 4.305 4.320 -0.000 0.000 0.208 20 A C 0.455 177.737 177.584 -0.503 0.000 1.172 20 A CA -0.037 51.926 52.037 -0.123 0.000 0.786 20 A CB -0.032 19.067 19.000 0.166 0.000 0.804 20 A HN 0.094 nan 8.150 nan 0.000 0.479 21 K N -0.497 119.711 120.400 -0.321 0.000 2.530 21 K HA 0.177 4.497 4.320 -0.000 0.000 0.280 21 K C 1.322 177.712 176.600 -0.350 0.000 1.004 21 K CA 0.862 57.000 56.287 -0.249 0.000 1.071 21 K CB 0.002 32.417 32.500 -0.141 0.000 0.876 21 K HN 0.615 nan 8.250 nan 0.000 0.487 22 G N 2.436 111.132 108.800 -0.173 0.000 2.320 22 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.242 22 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.242 22 G C 0.191 175.113 174.900 0.037 0.000 1.033 22 G CA -0.039 45.010 45.100 -0.084 0.000 0.620 22 G HN 0.660 nan 8.290 nan 0.000 0.517 23 Y N -0.294 120.039 120.300 0.055 0.000 2.546 23 Y HA 0.316 4.866 4.550 -0.000 0.000 0.351 23 Y C 0.935 176.901 175.900 0.109 0.000 1.266 23 Y CA -0.247 57.899 58.100 0.077 0.000 1.487 23 Y CB 0.220 38.713 38.460 0.054 0.000 1.365 23 Y HN 0.292 nan 8.280 nan 0.000 0.642 24 Y N 1.284 121.698 120.300 0.190 0.000 2.313 24 Y HA 0.445 4.995 4.550 -0.000 0.000 0.332 24 Y C 0.655 176.599 175.900 0.073 0.000 1.071 24 Y CA -0.218 57.940 58.100 0.096 0.000 1.169 24 Y CB 0.548 39.045 38.460 0.061 0.000 1.192 24 Y HN 0.861 nan 8.280 nan 0.000 0.487 25 G N 3.894 112.213 108.800 -0.802 0.000 2.634 25 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.309 25 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.309 25 G C 1.088 175.812 174.900 -0.293 0.000 1.265 25 G CA 1.018 45.673 45.100 -0.741 0.000 0.998 25 G HN 1.582 nan 8.290 nan 0.000 0.551 26 A N -0.369 122.311 122.820 -0.234 0.000 2.070 26 A HA 0.056 4.376 4.320 -0.000 0.000 0.220 26 A C 2.322 179.886 177.584 -0.032 0.000 1.159 26 A CA 1.981 53.958 52.037 -0.100 0.000 0.656 26 A CB -0.349 18.604 19.000 -0.078 0.000 0.800 26 A HN 0.619 nan 8.150 nan 0.000 0.453 27 R N 0.162 120.654 120.500 -0.013 0.000 2.341 27 R HA -0.071 4.269 4.340 -0.000 0.000 0.213 27 R C 1.503 177.910 176.300 0.178 0.000 1.082 27 R CA 1.229 57.376 56.100 0.078 0.000 1.017 27 R CB -0.150 30.205 30.300 0.092 0.000 0.860 27 R HN 0.709 nan 8.270 nan 0.000 0.473 28 S N -1.512 114.245 115.700 0.096 0.000 2.632 28 S HA 0.203 4.673 4.470 -0.000 0.000 0.237 28 S C 1.359 175.985 174.600 0.043 0.000 1.037 28 S CA -0.757 57.493 58.200 0.083 0.000 1.009 28 S CB 0.582 63.814 63.200 0.054 0.000 0.974 28 S HN 0.158 nan 8.310 nan 0.000 0.544 29 R N 0.547 121.063 120.500 0.026 0.000 2.196 29 R HA 0.391 4.731 4.340 -0.000 0.000 0.186 29 R C -0.224 176.095 176.300 0.031 0.000 1.163 29 R CA 0.216 56.325 56.100 0.016 0.000 1.146 29 R CB -0.286 30.006 30.300 -0.014 0.000 1.113 29 R HN 0.192 nan 8.270 nan 0.000 0.513 30 V N 2.895 122.821 119.914 0.019 0.000 2.555 30 V HA -0.067 4.053 4.120 -0.000 0.000 0.286 30 V C 0.919 177.049 176.094 0.059 0.000 1.044 30 V CA 0.050 62.366 62.300 0.027 0.000 1.026 30 V CB 0.758 32.582 31.823 0.003 0.000 0.981 30 V HN 0.278 nan 8.190 nan 0.000 0.480 31 Y N 5.168 125.439 120.300 -0.048 0.000 2.097 31 Y HA -0.220 4.330 4.550 -0.000 0.000 0.282 31 Y C 2.529 178.460 175.900 0.051 0.000 1.152 31 Y CA 2.289 60.381 58.100 -0.014 0.000 1.136 31 Y CB -0.104 38.247 38.460 -0.183 0.000 0.975 31 Y HN 0.603 nan 8.280 nan 0.000 0.498 32 R N -0.446 120.031 120.500 -0.039 0.000 2.103 32 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 32 R C 1.987 178.215 176.300 -0.119 0.000 1.142 32 R CA 2.058 58.094 56.100 -0.106 0.000 0.960 32 R CB -0.459 29.844 30.300 0.005 0.000 0.858 32 R HN 0.381 nan 8.270 nan 0.000 0.439 33 V N -0.014 119.859 119.914 -0.068 0.000 2.535 33 V HA -0.067 4.053 4.120 -0.000 0.000 0.246 33 V C 2.330 178.399 176.094 -0.042 0.000 1.045 33 V CA 1.427 63.702 62.300 -0.042 0.000 1.058 33 V CB -0.284 31.525 31.823 -0.024 0.000 0.689 33 V HN 0.445 nan 8.190 nan 0.000 0.461 34 A N -0.018 122.777 122.820 -0.042 0.000 1.908 34 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 34 A C 2.110 179.684 177.584 -0.017 0.000 1.181 34 A CA 2.203 54.248 52.037 0.015 0.000 0.627 34 A CB -0.779 18.260 19.000 0.065 0.000 0.818 34 A HN 0.510 nan 8.150 nan 0.000 0.445 35 F N 0.650 120.403 119.950 -0.329 0.000 2.046 35 F HA -0.274 4.253 4.527 -0.000 0.000 0.297 35 F C 2.613 178.322 175.800 -0.152 0.000 1.123 35 F CA 2.458 60.275 58.000 -0.305 0.000 1.199 35 F CB -0.407 38.240 39.000 -0.588 0.000 0.972 35 F HN 0.313 nan 8.300 nan 0.000 0.474 36 Q N -0.219 119.599 119.800 0.031 0.000 2.308 36 Q HA -0.211 4.129 4.340 -0.000 0.000 0.209 36 Q C 2.224 178.157 176.000 -0.112 0.000 0.985 36 Q CA 1.189 56.972 55.803 -0.033 0.000 0.881 36 Q CB -0.410 28.328 28.738 -0.000 0.000 0.917 36 Q HN 0.586 nan 8.270 nan 0.000 0.443 37 A N -0.112 122.641 122.820 -0.112 0.000 1.935 37 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 37 A C 2.209 179.688 177.584 -0.176 0.000 1.178 37 A CA 0.567 52.497 52.037 -0.178 0.000 0.640 37 A CB -0.135 18.744 19.000 -0.200 0.000 0.825 37 A HN 0.184 nan 8.150 nan 0.000 0.447 38 V N 0.421 120.296 119.914 -0.066 0.000 2.548 38 V HA -0.191 3.929 4.120 -0.000 0.000 0.249 38 V C 2.359 178.393 176.094 -0.100 0.000 1.055 38 V CA 1.496 63.803 62.300 0.011 0.000 1.065 38 V CB -0.596 31.236 31.823 0.015 0.000 0.681 38 V HN 0.529 nan 8.190 nan 0.000 0.462 39 I N 0.180 120.614 120.570 -0.226 0.000 2.142 39 I HA -0.295 3.875 4.170 -0.000 0.000 0.240 39 I C 2.591 178.606 176.117 -0.171 0.000 1.078 39 I CA 2.007 63.170 61.300 -0.228 0.000 1.343 39 I CB -0.385 37.439 38.000 -0.293 0.000 1.046 39 I HN 0.293 nan 8.210 nan 0.000 0.405 40 K N 1.224 121.515 120.400 -0.182 0.000 2.147 40 K HA -0.167 4.153 4.320 -0.000 0.000 0.205 40 K C 2.157 178.658 176.600 -0.165 0.000 1.049 40 K CA 1.289 57.431 56.287 -0.242 0.000 0.936 40 K CB -0.063 32.292 32.500 -0.242 0.000 0.722 40 K HN 0.284 nan 8.250 nan 0.000 0.446 41 A N 0.993 123.795 122.820 -0.029 0.000 1.859 41 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 41 A C 2.408 180.041 177.584 0.082 0.000 1.198 41 A CA 2.170 54.270 52.037 0.106 0.000 0.629 41 A CB -1.635 17.456 19.000 0.152 0.000 0.830 41 A HN 0.550 nan 8.150 nan 0.000 0.446 42 G N -0.956 107.855 108.800 0.019 0.000 2.446 42 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 42 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 42 G C 1.553 176.460 174.900 0.012 0.000 1.168 42 G CA 1.134 46.245 45.100 0.018 0.000 0.771 42 G HN 0.687 nan 8.290 nan 0.000 0.551 43 Q N -0.317 119.436 119.800 -0.078 0.000 1.943 43 Q HA -0.261 4.079 4.340 -0.000 0.000 0.213 43 Q C 2.329 178.300 176.000 -0.049 0.000 1.017 43 Q CA 2.085 57.809 55.803 -0.132 0.000 0.874 43 Q CB -0.657 27.911 28.738 -0.282 0.000 0.960 43 Q HN 0.654 nan 8.270 nan 0.000 0.417 44 Y N 0.547 120.860 120.300 0.021 0.000 2.181 44 Y HA -0.334 4.216 4.550 -0.000 0.000 0.284 44 Y C 2.541 178.470 175.900 0.049 0.000 1.179 44 Y CA 0.666 58.782 58.100 0.027 0.000 1.179 44 Y CB -0.359 38.103 38.460 0.003 0.000 0.973 44 Y HN 0.284 nan 8.280 nan 0.000 0.519 45 A N -0.214 122.734 122.820 0.214 0.000 1.835 45 A HA -0.263 4.056 4.320 -0.000 0.000 0.215 45 A C 1.910 179.574 177.584 0.134 0.000 1.199 45 A CA 1.639 53.765 52.037 0.148 0.000 0.615 45 A CB -1.568 17.506 19.000 0.123 0.000 0.838 45 A HN 0.554 nan 8.150 nan 0.000 0.444 46 Y N 0.631 120.951 120.300 0.034 0.000 1.967 46 Y HA -0.408 4.142 4.550 -0.000 0.000 0.255 46 Y C 2.604 178.520 175.900 0.027 0.000 1.197 46 Y CA 3.194 61.307 58.100 0.022 0.000 1.088 46 Y CB -0.453 38.009 38.460 0.003 0.000 0.917 46 Y HN 0.371 nan 8.280 nan 0.000 0.497 47 R N 0.198 120.886 120.500 0.313 0.000 2.134 47 R HA -0.245 4.095 4.340 -0.000 0.000 0.248 47 R C 1.781 178.114 176.300 0.055 0.000 1.143 47 R CA 2.442 58.656 56.100 0.191 0.000 0.957 47 R CB -0.643 29.770 30.300 0.188 0.000 0.867 47 R HN 0.492 nan 8.270 nan 0.000 0.441 48 D N -0.097 120.340 120.400 0.061 0.000 2.149 48 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 48 D C 1.973 178.250 176.300 -0.037 0.000 0.972 48 D CA 0.681 54.686 54.000 0.008 0.000 0.835 48 D CB -0.286 40.521 40.800 0.011 0.000 0.966 48 D HN 0.281 nan 8.370 nan 0.000 0.476 49 R N 0.419 120.886 120.500 -0.055 0.000 2.204 49 R HA -0.171 4.169 4.340 -0.000 0.000 0.253 49 R C 2.090 178.332 176.300 -0.097 0.000 1.172 49 R CA 1.144 57.194 56.100 -0.082 0.000 0.994 49 R CB -0.016 30.203 30.300 -0.136 0.000 0.874 49 R HN 0.081 nan 8.270 nan 0.000 0.462 50 R N -0.308 120.120 120.500 -0.120 0.000 2.100 50 R HA 0.000 4.340 4.340 -0.000 0.000 0.220 50 R C 2.279 178.546 176.300 -0.056 0.000 1.091 50 R CA 0.853 56.900 56.100 -0.088 0.000 0.986 50 R CB 0.052 30.302 30.300 -0.084 0.000 0.888 50 R HN 0.246 nan 8.270 nan 0.000 0.444 51 Q N -0.056 119.712 119.800 -0.055 0.000 2.016 51 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 51 Q C 2.075 178.016 176.000 -0.099 0.000 0.978 51 Q CA 1.350 57.113 55.803 -0.067 0.000 0.833 51 Q CB -0.129 28.573 28.738 -0.061 0.000 0.895 51 Q HN 0.215 nan 8.270 nan 0.000 0.427 52 R N 0.898 121.342 120.500 -0.094 0.000 2.168 52 R HA -0.242 4.098 4.340 -0.000 0.000 0.242 52 R C 2.063 178.320 176.300 -0.071 0.000 1.123 52 R CA 2.121 58.151 56.100 -0.116 0.000 0.928 52 R CB -0.124 30.174 30.300 -0.003 0.000 0.873 52 R HN 0.078 nan 8.270 nan 0.000 0.434 53 K N 0.338 120.741 120.400 0.006 0.000 2.163 53 K HA -0.244 4.076 4.320 -0.000 0.000 0.210 53 K C 2.101 178.664 176.600 -0.061 0.000 1.048 53 K CA 2.056 58.356 56.287 0.023 0.000 0.928 53 K CB -0.446 32.066 32.500 0.019 0.000 0.716 53 K HN 0.485 nan 8.250 nan 0.000 0.459 54 R N 0.943 121.385 120.500 -0.096 0.000 2.052 54 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 54 R C 2.605 178.779 176.300 -0.209 0.000 1.145 54 R CA 0.924 56.949 56.100 -0.124 0.000 0.952 54 R CB -0.435 29.805 30.300 -0.099 0.000 0.847 54 R HN 0.345 nan 8.270 nan 0.000 0.431 55 Q N 0.582 120.227 119.800 -0.257 0.000 2.029 55 Q HA -0.210 4.130 4.340 -0.000 0.000 0.209 55 Q C 2.179 177.918 176.000 -0.436 0.000 0.999 55 Q CA 1.876 57.473 55.803 -0.343 0.000 0.857 55 Q CB -0.498 27.986 28.738 -0.423 0.000 0.926 55 Q HN 0.315 nan 8.270 nan 0.000 0.415 56 F N 0.850 120.507 119.950 -0.489 0.000 2.065 56 F HA -0.292 4.235 4.527 -0.000 0.000 0.298 56 F C 2.893 177.806 175.800 -1.478 0.000 1.112 56 F CA 1.582 59.027 58.000 -0.925 0.000 1.212 56 F CB -0.272 38.190 39.000 -0.897 0.000 0.975 56 F HN 0.104 nan 8.300 nan 0.000 0.476 57 R N 1.208 121.131 120.500 -0.961 0.000 2.103 57 R HA -0.280 4.060 4.340 -0.000 0.000 0.242 57 R C 2.087 178.214 176.300 -0.288 0.000 1.142 57 R CA 2.155 57.902 56.100 -0.589 0.000 0.960 57 R CB -0.576 29.623 30.300 -0.168 0.000 0.858 57 R HN 0.548 nan 8.270 nan 0.000 0.439 58 Q N 0.017 119.651 119.800 -0.276 0.000 2.389 58 Q HA -0.048 4.292 4.340 -0.000 0.000 0.204 58 Q C 1.990 177.893 176.000 -0.160 0.000 0.944 58 Q CA 0.595 56.296 55.803 -0.170 0.000 0.908 58 Q CB -0.027 28.620 28.738 -0.152 0.000 1.002 58 Q HN 0.399 nan 8.270 nan 0.000 0.493 59 L N 0.237 121.318 121.223 -0.236 0.000 1.982 59 L HA -0.095 4.245 4.340 -0.000 0.000 0.206 59 L C 1.916 178.796 176.870 0.017 0.000 1.078 59 L CA 1.701 56.459 54.840 -0.137 0.000 0.749 59 L CB -0.906 41.069 42.059 -0.140 0.000 0.894 59 L HN 0.459 nan 8.230 nan 0.000 0.436 60 W N 0.684 122.026 121.300 0.070 0.000 2.290 60 W HA -0.295 4.365 4.660 -0.000 0.000 0.311 60 W C 2.626 179.166 176.519 0.035 0.000 1.238 60 W CA 0.820 58.199 57.345 0.056 0.000 1.255 60 W CB -1.492 28.017 29.460 0.081 0.000 1.145 60 W HN 0.242 nan 8.180 nan 0.000 0.506 61 I N 0.247 120.929 120.570 0.188 0.000 2.163 61 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 61 I C 2.569 178.649 176.117 -0.061 0.000 1.085 61 I CA 1.822 63.128 61.300 0.009 0.000 1.347 61 I CB -0.888 37.021 38.000 -0.152 0.000 1.044 61 I HN -0.103 nan 8.210 nan 0.000 0.408 62 A N 1.392 124.186 122.820 -0.044 0.000 1.969 62 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 62 A C 2.192 179.761 177.584 -0.026 0.000 1.169 62 A CA 1.794 53.796 52.037 -0.058 0.000 0.635 62 A CB -0.425 18.540 19.000 -0.058 0.000 0.810 62 A HN 0.485 nan 8.150 nan 0.000 0.445 63 R N 0.405 120.912 120.500 0.011 0.000 2.062 63 R HA 0.099 4.439 4.340 -0.000 0.000 0.229 63 R C 1.673 177.955 176.300 -0.029 0.000 1.128 63 R CA 1.717 57.805 56.100 -0.020 0.000 0.960 63 R CB -1.237 29.053 30.300 -0.016 0.000 0.855 63 R HN 0.404 nan 8.270 nan 0.000 0.432 64 I N 1.502 122.114 120.570 0.071 0.000 2.194 64 I HA -0.331 3.839 4.170 -0.000 0.000 0.246 64 I C 2.382 178.592 176.117 0.156 0.000 1.093 64 I CA 2.061 63.461 61.300 0.167 0.000 1.355 64 I CB -0.535 37.718 38.000 0.423 0.000 1.046 64 I HN 0.462 nan 8.210 nan 0.000 0.413 65 N N 0.405 119.192 118.700 0.145 0.000 2.188 65 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 65 N C 1.927 177.459 175.510 0.037 0.000 1.018 65 N CA 0.969 54.101 53.050 0.137 0.000 0.858 65 N CB 0.023 38.535 38.487 0.043 0.000 0.989 65 N HN 0.337 nan 8.380 nan 0.000 0.426 66 A N 0.568 123.374 122.820 -0.023 0.000 1.930 66 A HA 0.032 4.352 4.320 -0.000 0.000 0.217 66 A C 2.222 179.747 177.584 -0.099 0.000 1.175 66 A CA 1.561 53.564 52.037 -0.056 0.000 0.627 66 A CB -0.746 18.210 19.000 -0.073 0.000 0.815 66 A HN 0.468 nan 8.150 nan 0.000 0.443 67 A N -0.056 122.651 122.820 -0.187 0.000 1.832 67 A HA 0.272 4.592 4.320 -0.000 0.000 0.214 67 A C 2.547 180.070 177.584 -0.103 0.000 1.204 67 A CA 1.982 53.815 52.037 -0.340 0.000 0.606 67 A CB -1.404 17.002 19.000 -0.991 0.000 0.849 67 A HN 1.135 nan 8.150 nan 0.000 0.445 68 A N 0.031 122.861 122.820 0.016 0.000 1.873 68 A HA -0.348 3.972 4.320 -0.000 0.000 0.219 68 A C 2.145 179.734 177.584 0.009 0.000 1.269 68 A CA 3.096 55.123 52.037 -0.015 0.000 0.671 68 A CB -0.765 18.147 19.000 -0.147 0.000 0.842 68 A HN 0.479 nan 8.150 nan 0.000 0.460 69 R N -0.673 119.838 120.500 0.019 0.000 2.204 69 R HA -0.205 4.135 4.340 -0.000 0.000 0.253 69 R C 2.098 178.404 176.300 0.010 0.000 1.172 69 R CA 2.216 58.330 56.100 0.023 0.000 0.994 69 R CB -0.568 29.745 30.300 0.022 0.000 0.874 69 R HN 0.652 nan 8.270 nan 0.000 0.462 70 Q N -0.439 119.358 119.800 -0.005 0.000 2.331 70 Q HA 0.128 4.468 4.340 -0.000 0.000 0.203 70 Q C 0.460 176.468 176.000 0.014 0.000 0.944 70 Q CA 1.004 56.802 55.803 -0.008 0.000 0.892 70 Q CB 0.270 28.985 28.738 -0.039 0.000 0.983 70 Q HN 0.358 nan 8.270 nan 0.000 0.482 71 N N -0.578 118.142 118.700 0.032 0.000 2.276 71 N HA 0.127 4.867 4.740 -0.000 0.000 0.212 71 N C -0.056 175.474 175.510 0.032 0.000 1.127 71 N CA 0.727 53.802 53.050 0.042 0.000 0.834 71 N CB 0.940 39.466 38.487 0.065 0.000 1.014 71 N HN 0.331 nan 8.380 nan 0.000 0.491 72 G N 1.512 110.329 108.800 0.028 0.000 2.176 72 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.252 72 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.252 72 G C -0.184 174.740 174.900 0.040 0.000 1.024 72 G CA 0.165 45.283 45.100 0.030 0.000 0.755 72 G HN 0.388 nan 8.290 nan 0.000 0.507 73 I N 0.604 121.202 120.570 0.047 0.000 2.686 73 I HA 0.685 4.855 4.170 -0.000 0.000 0.295 73 I C 0.493 176.663 176.117 0.089 0.000 1.114 73 I CA -0.268 61.075 61.300 0.072 0.000 1.038 73 I CB 2.038 40.098 38.000 0.100 0.000 1.238 73 I HN 0.469 nan 8.210 nan 0.000 0.420 74 S N 5.640 121.405 115.700 0.109 0.000 2.565 74 S HA 0.102 4.572 4.470 -0.000 0.000 0.276 74 S C 1.123 175.853 174.600 0.217 0.000 1.326 74 S CA 0.034 58.320 58.200 0.143 0.000 1.045 74 S CB 0.445 63.720 63.200 0.125 0.000 0.918 74 S HN 0.748 nan 8.310 nan 0.000 0.505 75 Y N 4.031 124.411 120.300 0.133 0.000 2.102 75 Y HA -0.247 4.303 4.550 -0.000 0.000 0.280 75 Y C 2.282 178.311 175.900 0.215 0.000 1.178 75 Y CA 2.457 60.685 58.100 0.213 0.000 1.146 75 Y CB -0.970 37.584 38.460 0.158 0.000 0.968 75 Y HN 0.786 nan 8.280 nan 0.000 0.504 76 S N 0.691 116.558 115.700 0.279 0.000 2.392 76 S HA -0.285 4.185 4.470 -0.000 0.000 0.225 76 S C 1.905 176.503 174.600 -0.003 0.000 1.041 76 S CA 1.895 60.170 58.200 0.125 0.000 1.100 76 S CB -0.473 62.821 63.200 0.156 0.000 1.029 76 S HN 0.461 nan 8.310 nan 0.000 0.424 77 K N 0.156 120.589 120.400 0.054 0.000 2.020 77 K HA -0.146 4.174 4.320 -0.000 0.000 0.212 77 K C 1.907 178.515 176.600 0.013 0.000 1.050 77 K CA 1.619 57.925 56.287 0.031 0.000 0.929 77 K CB -0.507 32.030 32.500 0.061 0.000 0.714 77 K HN 0.345 nan 8.250 nan 0.000 0.443 78 F N 2.024 121.914 119.950 -0.101 0.000 2.032 78 F HA -0.379 4.148 4.527 -0.000 0.000 0.297 78 F C 2.114 177.792 175.800 -0.203 0.000 1.125 78 F CA 1.518 59.435 58.000 -0.138 0.000 1.202 78 F CB -0.150 38.779 39.000 -0.117 0.000 0.958 78 F HN -0.056 nan 8.300 nan 0.000 0.491 79 I N 0.812 121.098 120.570 -0.472 0.000 2.069 79 I HA -0.405 3.765 4.170 -0.000 0.000 0.237 79 I C 2.387 178.276 176.117 -0.379 0.000 1.053 79 I CA 2.097 63.063 61.300 -0.556 0.000 1.311 79 I CB -1.825 35.873 38.000 -0.504 0.000 1.030 79 I HN 0.440 nan 8.210 nan 0.000 0.398 80 N N 0.885 119.441 118.700 -0.240 0.000 2.049 80 N HA -0.233 4.507 4.740 -0.000 0.000 0.198 80 N C 1.917 177.322 175.510 -0.177 0.000 1.030 80 N CA 2.124 55.081 53.050 -0.156 0.000 0.870 80 N CB -0.248 38.185 38.487 -0.090 0.000 1.045 80 N HN 0.444 nan 8.380 nan 0.000 0.434 81 G N 1.973 110.653 108.800 -0.200 0.000 2.721 81 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.218 81 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.218 81 G C 1.645 176.393 174.900 -0.252 0.000 1.265 81 G CA 1.318 46.297 45.100 -0.202 0.000 0.796 81 G HN 0.342 nan 8.290 nan 0.000 0.620 82 L N 0.419 121.396 121.223 -0.411 0.000 2.187 82 L HA -0.096 4.244 4.340 -0.000 0.000 0.213 82 L C 2.788 179.522 176.870 -0.228 0.000 1.100 82 L CA 1.596 56.221 54.840 -0.359 0.000 0.765 82 L CB -0.438 41.313 42.059 -0.513 0.000 0.904 82 L HN 0.319 nan 8.230 nan 0.000 0.437 83 K N 1.009 121.284 120.400 -0.207 0.000 1.973 83 K HA -0.181 4.139 4.320 -0.000 0.000 0.210 83 K C 2.171 178.707 176.600 -0.106 0.000 1.045 83 K CA 1.364 57.571 56.287 -0.134 0.000 0.937 83 K CB 0.026 32.457 32.500 -0.115 0.000 0.721 83 K HN 0.117 nan 8.250 nan 0.000 0.438 84 K N 0.552 120.891 120.400 -0.103 0.000 2.074 84 K HA -0.089 4.231 4.320 -0.000 0.000 0.209 84 K C 0.634 177.188 176.600 -0.078 0.000 1.048 84 K CA 0.832 57.072 56.287 -0.078 0.000 0.926 84 K CB -0.331 32.127 32.500 -0.070 0.000 0.713 84 K HN 0.263 nan 8.250 nan 0.000 0.444 85 A N 2.088 124.848 122.820 -0.100 0.000 2.573 85 A HA -0.012 4.308 4.320 -0.000 0.000 0.250 85 A C 0.020 177.560 177.584 -0.073 0.000 1.049 85 A CA 0.273 52.256 52.037 -0.090 0.000 0.767 85 A CB -0.207 18.723 19.000 -0.117 0.000 0.965 85 A HN 0.293 nan 8.150 nan 0.000 0.514 86 S N 2.436 118.103 115.700 -0.056 0.000 4.575 86 S HA -0.052 4.418 4.470 -0.000 0.000 0.533 86 S C 1.688 176.258 174.600 -0.049 0.000 0.829 86 S CA 0.351 58.524 58.200 -0.045 0.000 1.281 86 S CB -1.251 61.927 63.200 -0.038 0.000 1.614 86 S HN 1.479 nan 8.310 nan 0.000 0.423 87 V N 1.626 121.512 119.914 -0.047 0.000 0.732 87 V HA -0.398 3.722 4.120 -0.000 0.000 0.093 87 V C 1.066 177.122 176.094 -0.064 0.000 0.993 87 V CA 2.169 64.440 62.300 -0.049 0.000 3.114 87 V CB -1.337 30.463 31.823 -0.038 0.000 0.354 87 V HN 1.159 nan 8.190 nan 0.000 0.282 88 E N 0.710 120.875 120.200 -0.059 0.000 5.234 88 E HA -0.203 4.147 4.350 -0.000 0.000 0.170 88 E C -0.768 175.787 176.600 -0.077 0.000 1.556 88 E CA 1.015 57.373 56.400 -0.070 0.000 1.185 88 E CB -1.045 28.601 29.700 -0.089 0.000 1.023 88 E HN 1.045 nan 8.360 nan 0.000 0.337 89 I N 0.534 121.069 120.570 -0.058 0.000 2.646 89 I HA 0.840 5.010 4.170 -0.000 0.000 0.299 89 I C -0.229 175.862 176.117 -0.044 0.000 1.036 89 I CA -0.788 60.482 61.300 -0.051 0.000 1.074 89 I CB 2.372 40.351 38.000 -0.036 0.000 1.258 89 I HN 0.222 nan 8.210 nan 0.000 0.430 90 D N 4.078 124.455 120.400 -0.039 0.000 2.085 90 D HA 0.139 4.779 4.640 -0.000 0.000 0.147 90 D C -0.723 175.561 176.300 -0.026 0.000 1.121 90 D CA -0.506 53.473 54.000 -0.035 0.000 0.941 90 D CB 1.683 42.459 40.800 -0.041 0.000 2.846 90 D HN 0.704 nan 8.370 nan 0.000 0.517 91 R N 1.657 122.134 120.500 -0.038 0.000 2.873 91 R HA 0.023 4.363 4.340 -0.000 0.000 0.267 91 R C 1.645 177.925 176.300 -0.035 0.000 1.009 91 R CA 0.599 56.672 56.100 -0.045 0.000 1.152 91 R CB 0.791 31.023 30.300 -0.113 0.000 1.047 91 R HN 0.318 nan 8.270 nan 0.000 0.470 92 K N 1.304 121.714 120.400 0.017 0.000 2.116 92 K HA -0.055 4.265 4.320 -0.000 0.000 0.203 92 K C 1.954 178.451 176.600 -0.172 0.000 1.052 92 K CA 0.967 57.318 56.287 0.107 0.000 0.952 92 K CB -0.127 32.582 32.500 0.348 0.000 0.729 92 K HN 0.561 nan 8.250 nan 0.000 0.446 93 I N 1.088 121.210 120.570 -0.747 0.000 2.264 93 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 93 I C 1.715 177.408 176.117 -0.706 0.000 1.111 93 I CA 1.191 61.514 61.300 -1.629 0.000 1.382 93 I CB 0.065 36.952 38.000 -1.855 0.000 1.060 93 I HN 0.181 nan 8.210 nan 0.000 0.418 94 L N 1.527 122.517 121.223 -0.388 0.000 2.156 94 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 94 L C 2.053 178.871 176.870 -0.087 0.000 1.095 94 L CA 1.534 56.257 54.840 -0.196 0.000 0.770 94 L CB -1.285 40.703 42.059 -0.119 0.000 0.914 94 L HN 0.342 nan 8.230 nan 0.000 0.439 95 A N 0.563 123.364 122.820 -0.032 0.000 2.900 95 A HA -0.024 4.296 4.320 -0.000 0.000 0.246 95 A C 1.077 178.708 177.584 0.079 0.000 1.725 95 A CA 0.397 52.510 52.037 0.127 0.000 1.400 95 A CB -0.900 18.261 19.000 0.268 0.000 0.973 95 A HN 0.553 nan 8.150 nan 0.000 0.635 96 D N -0.239 120.147 120.400 -0.023 0.000 2.379 96 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 96 D C 1.241 177.516 176.300 -0.042 0.000 1.065 96 D CA 0.405 54.354 54.000 -0.085 0.000 0.848 96 D CB -0.582 40.129 40.800 -0.148 0.000 0.949 96 D HN 0.582 nan 8.370 nan 0.000 0.509 97 I N -0.793 119.823 120.570 0.076 0.000 2.623 97 I HA -0.141 4.029 4.170 -0.000 0.000 0.261 97 I C 1.988 178.179 176.117 0.123 0.000 1.204 97 I CA 1.415 62.800 61.300 0.142 0.000 1.444 97 I CB -0.443 37.661 38.000 0.174 0.000 1.094 97 I HN 0.003 nan 8.210 nan 0.000 0.451 98 A N 0.404 123.246 122.820 0.036 0.000 1.969 98 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 98 A C 2.307 179.676 177.584 -0.359 0.000 1.169 98 A CA 1.948 53.753 52.037 -0.387 0.000 0.635 98 A CB -0.805 17.802 19.000 -0.654 0.000 0.810 98 A HN 0.396 nan 8.150 nan 0.000 0.445 99 V N -2.478 117.260 119.914 -0.293 0.000 2.949 99 V HA 0.078 4.198 4.120 -0.000 0.000 0.245 99 V C 1.796 177.745 176.094 -0.241 0.000 1.086 99 V CA 1.023 63.103 62.300 -0.366 0.000 1.097 99 V CB -0.381 31.073 31.823 -0.615 0.000 0.762 99 V HN 0.635 nan 8.190 nan 0.000 0.470 100 F N -0.778 119.155 119.950 -0.027 0.000 2.694 100 F HA 0.293 4.820 4.527 -0.000 0.000 0.292 100 F C 0.769 176.569 175.800 0.000 0.000 1.121 100 F CA 0.087 58.079 58.000 -0.012 0.000 1.352 100 F CB 0.943 39.938 39.000 -0.008 0.000 1.107 100 F HN 0.127 nan 8.300 nan 0.000 0.597 101 D N 0.435 120.948 120.400 0.188 0.000 2.429 101 D HA 0.130 4.770 4.640 -0.000 0.000 0.255 101 D C 0.405 176.776 176.300 0.119 0.000 1.257 101 D CA -0.092 53.987 54.000 0.133 0.000 0.890 101 D CB 0.507 41.382 40.800 0.124 0.000 1.267 101 D HN 0.038 nan 8.370 nan 0.000 0.521 102 K N 0.390 120.839 120.400 0.083 0.000 2.283 102 K HA -0.030 4.290 4.320 -0.000 0.000 0.202 102 K C 1.698 178.369 176.600 0.118 0.000 1.048 102 K CA 0.846 57.180 56.287 0.078 0.000 0.948 102 K CB 0.406 32.918 32.500 0.020 0.000 0.742 102 K HN 0.225 nan 8.250 nan 0.000 0.458 103 V N 1.005 120.975 119.914 0.092 0.000 2.453 103 V HA -0.143 3.977 4.120 -0.000 0.000 0.247 103 V C 2.338 178.486 176.094 0.090 0.000 1.048 103 V CA 1.887 64.234 62.300 0.079 0.000 1.049 103 V CB -0.746 31.110 31.823 0.055 0.000 0.672 103 V HN 0.281 nan 8.190 nan 0.000 0.457 104 A N -1.051 121.831 122.820 0.105 0.000 2.167 104 A HA 0.044 4.364 4.320 -0.000 0.000 0.214 104 A C 1.973 179.628 177.584 0.119 0.000 1.151 104 A CA 0.843 52.935 52.037 0.092 0.000 0.735 104 A CB -0.524 18.527 19.000 0.085 0.000 0.802 104 A HN 0.518 nan 8.150 nan 0.000 0.467 105 F N 0.880 120.842 119.950 0.020 0.000 2.219 105 F HA -0.048 4.479 4.527 -0.000 0.000 0.294 105 F C 2.359 178.165 175.800 0.010 0.000 1.086 105 F CA 2.000 60.008 58.000 0.013 0.000 1.330 105 F CB -0.302 38.684 39.000 -0.023 0.000 1.047 105 F HN 0.190 nan 8.300 nan 0.000 0.495 106 T N 0.730 115.393 114.554 0.182 0.000 2.759 106 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 106 T C 2.207 176.909 174.700 0.004 0.000 1.042 106 T CA 1.313 63.462 62.100 0.082 0.000 1.140 106 T CB -0.871 68.052 68.868 0.092 0.000 0.864 106 T HN 0.357 nan 8.240 nan 0.000 0.455 107 A N 1.061 123.885 122.820 0.008 0.000 1.940 107 A HA -0.019 4.301 4.320 -0.000 0.000 0.219 107 A C 2.268 179.832 177.584 -0.033 0.000 1.176 107 A CA 1.298 53.331 52.037 -0.006 0.000 0.631 107 A CB -0.769 18.234 19.000 0.006 0.000 0.814 107 A HN 0.480 nan 8.150 nan 0.000 0.446 108 L N -0.991 120.182 121.223 -0.083 0.000 2.095 108 L HA -0.088 4.252 4.340 -0.000 0.000 0.204 108 L C 2.464 179.345 176.870 0.018 0.000 1.080 108 L CA 0.738 55.532 54.840 -0.077 0.000 0.759 108 L CB -0.449 41.523 42.059 -0.145 0.000 0.914 108 L HN 0.197 nan 8.230 nan 0.000 0.439 109 V N -0.288 119.594 119.914 -0.053 0.000 2.380 109 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 109 V C 2.587 178.723 176.094 0.070 0.000 1.063 109 V CA 1.609 63.952 62.300 0.072 0.000 1.055 109 V CB -0.479 31.295 31.823 -0.082 0.000 0.657 109 V HN 0.432 nan 8.190 nan 0.000 0.455 110 E N 0.077 120.287 120.200 0.018 0.000 2.028 110 E HA -0.212 4.138 4.350 -0.000 0.000 0.191 110 E C 2.221 178.821 176.600 0.000 0.000 0.988 110 E CA 1.193 57.600 56.400 0.012 0.000 0.799 110 E CB -0.293 29.410 29.700 0.004 0.000 0.755 110 E HN 0.447 nan 8.360 nan 0.000 0.447 111 K N 0.903 121.294 120.400 -0.015 0.000 2.113 111 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 111 K C 1.859 178.428 176.600 -0.052 0.000 1.047 111 K CA 1.438 57.703 56.287 -0.037 0.000 0.928 111 K CB -0.362 32.105 32.500 -0.054 0.000 0.716 111 K HN 0.113 nan 8.250 nan 0.000 0.446 112 A N 0.457 123.247 122.820 -0.050 0.000 1.872 112 A HA -0.133 4.187 4.320 -0.000 0.000 0.214 112 A C 1.929 179.494 177.584 -0.032 0.000 1.187 112 A CA 1.658 53.639 52.037 -0.093 0.000 0.614 112 A CB -0.426 18.487 19.000 -0.145 0.000 0.826 112 A HN 0.286 nan 8.150 nan 0.000 0.442 113 K N -0.176 120.236 120.400 0.020 0.000 2.113 113 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 113 K C 2.233 178.832 176.600 -0.001 0.000 1.047 113 K CA 1.353 57.652 56.287 0.020 0.000 0.928 113 K CB -0.316 32.203 32.500 0.032 0.000 0.716 113 K HN 0.478 nan 8.250 nan 0.000 0.446 114 A N 1.193 124.008 122.820 -0.010 0.000 1.840 114 A HA -0.010 4.310 4.320 -0.000 0.000 0.214 114 A C 2.269 179.839 177.584 -0.022 0.000 1.198 114 A CA 1.503 53.531 52.037 -0.014 0.000 0.608 114 A CB -0.814 18.177 19.000 -0.015 0.000 0.839 114 A HN 0.314 nan 8.150 nan 0.000 0.443 115 A N -1.618 121.181 122.820 -0.035 0.000 2.272 115 A HA 0.102 4.422 4.320 -0.000 0.000 0.213 115 A C 1.733 179.292 177.584 -0.040 0.000 1.183 115 A CA 1.440 53.452 52.037 -0.042 0.000 0.719 115 A CB -0.375 18.590 19.000 -0.060 0.000 0.771 115 A HN 0.446 nan 8.150 nan 0.000 0.484 116 L N -2.192 119.012 121.223 -0.032 0.000 2.672 116 L HA 0.441 4.781 4.340 -0.000 0.000 0.236 116 L C 1.565 178.427 176.870 -0.014 0.000 1.092 116 L CA 0.860 55.685 54.840 -0.026 0.000 0.887 116 L CB -0.276 41.769 42.059 -0.024 0.000 1.168 116 L HN 0.309 nan 8.230 nan 0.000 0.502 117 A N 0.000 122.814 122.820 -0.011 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 18.997 19.000 -0.004 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486