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 2qbg_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 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 2 R N 1.053 121.549 120.500 -0.008 0.000 2.343 2 R HA 0.393 4.733 4.340 -0.000 0.000 0.326 2 R C -0.580 175.713 176.300 -0.011 0.000 1.055 2 R CA 0.113 56.207 56.100 -0.009 0.000 0.961 2 R CB 0.325 30.619 30.300 -0.009 0.000 0.978 2 R HN 0.177 nan 8.270 nan 0.000 0.443 3 V N 7.412 127.319 119.914 -0.012 0.000 2.439 3 V HA -0.039 4.081 4.120 -0.000 0.000 0.271 3 V C 1.090 177.173 176.094 -0.018 0.000 1.040 3 V CA -0.092 62.199 62.300 -0.015 0.000 1.002 3 V CB 0.941 32.755 31.823 -0.015 0.000 1.000 3 V HN 0.900 nan 8.190 nan 0.000 0.477 4 K N 4.857 125.247 120.400 -0.018 0.000 2.090 4 K HA -0.264 4.056 4.320 -0.000 0.000 0.218 4 K C 1.006 177.590 176.600 -0.028 0.000 1.055 4 K CA 1.761 58.035 56.287 -0.021 0.000 0.941 4 K CB -0.260 32.228 32.500 -0.021 0.000 0.722 4 K HN 0.547 nan 8.250 nan 0.000 0.458 5 R N 1.363 121.844 120.500 -0.032 0.000 2.730 5 R HA -0.210 4.130 4.340 -0.000 0.000 0.290 5 R C 0.003 176.271 176.300 -0.053 0.000 0.964 5 R CA 0.346 56.420 56.100 -0.043 0.000 0.782 5 R CB -1.415 28.860 30.300 -0.041 0.000 2.060 5 R HN 0.750 nan 8.270 nan 0.000 0.503 6 G N 0.356 109.122 108.800 -0.056 0.000 2.938 6 G HA2 0.066 4.026 3.960 -0.000 0.000 0.144 6 G HA3 0.066 4.026 3.960 -0.000 0.000 0.144 6 G C 0.912 175.770 174.900 -0.069 0.000 1.366 6 G CA 0.179 45.241 45.100 -0.063 0.000 0.852 6 G HN 0.519 nan 8.290 nan 0.000 0.638 7 V N 0.896 120.781 119.914 -0.049 0.000 2.317 7 V HA -0.188 3.932 4.120 -0.000 0.000 0.251 7 V C 2.684 178.747 176.094 -0.052 0.000 1.065 7 V CA 2.220 64.494 62.300 -0.043 0.000 1.049 7 V CB -0.976 30.830 31.823 -0.028 0.000 0.651 7 V HN 0.284 nan 8.190 nan 0.000 0.450 8 I N 1.653 122.191 120.570 -0.054 0.000 2.208 8 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 8 I C 2.815 178.878 176.117 -0.090 0.000 1.097 8 I CA 1.943 63.211 61.300 -0.054 0.000 1.363 8 I CB -1.053 36.920 38.000 -0.045 0.000 1.051 8 I HN 0.347 nan 8.210 nan 0.000 0.413 9 A N 1.516 124.252 122.820 -0.140 0.000 1.824 9 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 9 A C 2.228 179.616 177.584 -0.326 0.000 1.209 9 A CA 2.016 53.891 52.037 -0.270 0.000 0.614 9 A CB -0.892 17.929 19.000 -0.297 0.000 0.852 9 A HN 0.521 nan 8.150 nan 0.000 0.447 10 R N 0.161 120.523 120.500 -0.230 0.000 2.387 10 R HA 0.283 4.623 4.340 -0.000 0.000 0.203 10 R C 1.103 177.383 176.300 -0.033 0.000 1.121 10 R CA 1.176 57.209 56.100 -0.113 0.000 1.129 10 R CB -0.483 29.784 30.300 -0.056 0.000 0.905 10 R HN 0.355 nan 8.270 nan 0.000 0.477 11 A N 1.835 124.626 122.820 -0.047 0.000 2.010 11 A HA 0.020 4.340 4.320 -0.000 0.000 0.210 11 A C 1.991 179.588 177.584 0.022 0.000 1.479 11 A CA 0.260 52.292 52.037 -0.009 0.000 0.748 11 A CB -0.225 18.764 19.000 -0.018 0.000 1.125 11 A HN 0.461 nan 8.150 nan 0.000 0.522 12 R N -0.656 119.854 120.500 0.016 0.000 2.241 12 R HA -0.074 4.266 4.340 -0.000 0.000 0.224 12 R C 1.653 178.039 176.300 0.143 0.000 1.101 12 R CA 1.696 57.838 56.100 0.071 0.000 0.995 12 R CB -0.759 29.583 30.300 0.070 0.000 0.870 12 R HN 0.738 nan 8.270 nan 0.000 0.463 13 H N 0.532 119.541 119.070 -0.102 0.000 2.403 13 H HA 0.052 4.608 4.556 -0.000 0.000 0.298 13 H C 1.647 176.955 175.328 -0.033 0.000 1.059 13 H CA 0.935 56.849 56.048 -0.224 0.000 1.363 13 H CB 0.314 29.861 29.762 -0.358 0.000 1.410 13 H HN 0.192 nan 8.280 nan 0.000 0.528 14 K N 1.010 121.472 120.400 0.102 0.000 2.097 14 K HA -0.127 4.192 4.320 -0.000 0.000 0.205 14 K C 2.219 178.853 176.600 0.057 0.000 1.050 14 K CA 0.793 57.117 56.287 0.062 0.000 0.938 14 K CB 0.173 32.696 32.500 0.038 0.000 0.718 14 K HN 0.092 nan 8.250 nan 0.000 0.442 15 K N 0.906 121.344 120.400 0.064 0.000 1.987 15 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 15 K C 1.960 178.589 176.600 0.048 0.000 1.051 15 K CA 1.829 58.145 56.287 0.048 0.000 0.942 15 K CB -0.227 32.306 32.500 0.055 0.000 0.722 15 K HN -0.056 nan 8.250 nan 0.000 0.444 16 I N 1.487 122.119 120.570 0.102 0.000 2.091 16 I HA -0.254 3.916 4.170 -0.000 0.000 0.239 16 I C 1.344 177.503 176.117 0.070 0.000 1.061 16 I CA 0.872 62.224 61.300 0.087 0.000 1.317 16 I CB -0.545 37.634 38.000 0.297 0.000 1.031 16 I HN 0.262 nan 8.210 nan 0.000 0.401 17 L N 1.246 122.544 121.223 0.124 0.000 2.388 17 L HA 0.034 4.374 4.340 -0.000 0.000 0.252 17 L C 0.948 177.824 176.870 0.011 0.000 1.357 17 L CA 1.003 55.886 54.840 0.072 0.000 1.214 17 L CB -1.295 40.814 42.059 0.083 0.000 1.392 17 L HN 0.334 nan 8.230 nan 0.000 0.432 18 K N -0.214 120.165 120.400 -0.035 0.000 2.623 18 K HA -0.006 4.314 4.320 -0.000 0.000 0.162 18 K C 1.063 177.592 176.600 -0.117 0.000 2.231 18 K CA 0.251 56.500 56.287 -0.062 0.000 1.364 18 K CB -0.224 32.259 32.500 -0.029 0.000 2.500 18 K HN 0.397 nan 8.250 nan 0.000 0.525 19 Q N 0.517 120.254 119.800 -0.104 0.000 2.439 19 Q HA 0.051 4.391 4.340 -0.000 0.000 0.211 19 Q C 1.121 176.957 176.000 -0.274 0.000 0.978 19 Q CA 1.150 56.877 55.803 -0.126 0.000 0.897 19 Q CB 0.172 28.865 28.738 -0.074 0.000 0.956 19 Q HN 0.353 nan 8.270 nan 0.000 0.483 20 A N 0.587 123.197 122.820 -0.351 0.000 2.415 20 A HA 0.075 4.395 4.320 -0.000 0.000 0.248 20 A C 0.146 177.180 177.584 -0.917 0.000 1.299 20 A CA -0.272 51.293 52.037 -0.787 0.000 0.899 20 A CB 0.236 19.121 19.000 -0.193 0.000 0.997 20 A HN -0.092 nan 8.150 nan 0.000 0.506 21 K N -0.044 120.026 120.400 -0.550 0.000 2.401 21 K HA 0.340 4.660 4.320 -0.000 0.000 0.278 21 K C 1.156 177.568 176.600 -0.314 0.000 1.018 21 K CA 1.012 57.108 56.287 -0.318 0.000 0.981 21 K CB 0.763 33.161 32.500 -0.169 0.000 0.933 21 K HN 0.757 nan 8.250 nan 0.000 0.477 22 G N 2.526 111.260 108.800 -0.111 0.000 2.194 22 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.236 22 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.236 22 G C -0.011 175.034 174.900 0.242 0.000 0.987 22 G CA -0.218 44.909 45.100 0.044 0.000 0.635 22 G HN 0.595 nan 8.290 nan 0.000 0.520 23 Y N -0.522 119.813 120.300 0.058 0.000 2.301 23 Y HA 0.517 5.067 4.550 -0.000 0.000 0.328 23 Y C 0.911 176.885 175.900 0.124 0.000 1.242 23 Y CA -1.261 56.886 58.100 0.079 0.000 1.323 23 Y CB 0.660 39.149 38.460 0.049 0.000 1.266 23 Y HN 0.185 nan 8.280 nan 0.000 0.527 24 Y N 1.306 121.704 120.300 0.164 0.000 2.298 24 Y HA 0.461 5.011 4.550 -0.000 0.000 0.329 24 Y C 0.725 176.671 175.900 0.078 0.000 1.293 24 Y CA 0.057 58.210 58.100 0.089 0.000 1.388 24 Y CB 0.498 38.986 38.460 0.048 0.000 1.309 24 Y HN 0.859 nan 8.280 nan 0.000 0.544 25 G N 2.044 110.249 108.800 -0.993 0.000 2.574 25 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.282 25 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.282 25 G C 0.864 175.608 174.900 -0.260 0.000 1.257 25 G CA 0.711 45.353 45.100 -0.762 0.000 0.956 25 G HN 1.580 nan 8.290 nan 0.000 0.560 26 A N -0.544 122.170 122.820 -0.176 0.000 2.125 26 A HA 0.023 4.343 4.320 -0.000 0.000 0.219 26 A C 2.364 179.944 177.584 -0.008 0.000 1.156 26 A CA 1.970 53.966 52.037 -0.069 0.000 0.671 26 A CB -0.392 18.576 19.000 -0.053 0.000 0.794 26 A HN 0.680 nan 8.150 nan 0.000 0.459 27 R N -0.247 120.260 120.500 0.013 0.000 2.226 27 R HA -0.115 4.225 4.340 -0.000 0.000 0.246 27 R C 1.389 177.801 176.300 0.186 0.000 1.161 27 R CA 1.565 57.745 56.100 0.133 0.000 0.997 27 R CB -0.249 30.158 30.300 0.178 0.000 0.870 27 R HN 0.503 nan 8.270 nan 0.000 0.465 28 S N -0.372 115.386 115.700 0.096 0.000 2.554 28 S HA 0.077 4.547 4.470 -0.000 0.000 0.227 28 S C 0.270 174.880 174.600 0.016 0.000 1.050 28 S CA -0.276 57.947 58.200 0.038 0.000 0.927 28 S CB 0.627 63.851 63.200 0.040 0.000 0.859 28 S HN 0.355 nan 8.310 nan 0.000 0.494 29 R N 1.009 121.518 120.500 0.015 0.000 2.494 29 R HA 0.795 5.135 4.340 -0.000 0.000 0.284 29 R C -0.832 175.477 176.300 0.015 0.000 1.525 29 R CA -0.314 55.792 56.100 0.011 0.000 1.460 29 R CB 0.825 31.126 30.300 0.001 0.000 1.134 29 R HN 0.059 nan 8.270 nan 0.000 0.592 30 V N 1.224 121.159 119.914 0.035 0.000 3.305 30 V HA 0.054 4.174 4.120 -0.000 0.000 0.286 30 V C -1.606 174.549 176.094 0.101 0.000 1.945 30 V CA -0.459 61.871 62.300 0.049 0.000 0.954 30 V CB 1.216 33.055 31.823 0.026 0.000 1.161 30 V HN 0.512 nan 8.190 nan 0.000 0.472 31 Y N 0.249 120.504 120.300 -0.075 0.000 2.965 31 Y HA 0.427 4.977 4.550 -0.000 0.000 0.242 31 Y C 2.084 177.970 175.900 -0.024 0.000 1.078 31 Y CA 1.410 59.443 58.100 -0.112 0.000 1.288 31 Y CB 0.135 38.371 38.460 -0.374 0.000 1.459 31 Y HN 0.528 nan 8.280 nan 0.000 0.438 32 R N 0.134 120.546 120.500 -0.146 0.000 2.154 32 R HA -0.160 4.180 4.340 -0.000 0.000 0.248 32 R C 2.051 178.255 176.300 -0.160 0.000 1.155 32 R CA 2.200 58.170 56.100 -0.216 0.000 0.979 32 R CB -0.450 29.805 30.300 -0.076 0.000 0.869 32 R HN 0.450 nan 8.270 nan 0.000 0.452 33 V N -2.272 117.597 119.914 -0.076 0.000 2.922 33 V HA 0.302 4.422 4.120 -0.000 0.000 0.242 33 V C 1.450 177.554 176.094 0.017 0.000 1.094 33 V CA 0.942 63.227 62.300 -0.026 0.000 1.106 33 V CB 0.301 32.114 31.823 -0.017 0.000 0.799 33 V HN 0.143 nan 8.190 nan 0.000 0.474 34 A N -1.153 121.681 122.820 0.023 0.000 2.223 34 A HA 0.305 4.625 4.320 -0.000 0.000 0.222 34 A C 1.315 178.937 177.584 0.063 0.000 1.317 34 A CA 1.120 53.203 52.037 0.076 0.000 0.985 34 A CB -0.953 18.095 19.000 0.079 0.000 0.858 34 A HN 0.833 nan 8.150 nan 0.000 0.496 35 F N -1.274 118.577 119.950 -0.165 0.000 2.334 35 F HA 0.117 4.644 4.527 -0.000 0.000 0.269 35 F C 1.839 177.566 175.800 -0.122 0.000 0.879 35 F CA 0.606 58.477 58.000 -0.215 0.000 1.102 35 F CB -0.123 38.560 39.000 -0.529 0.000 1.032 35 F HN 0.239 nan 8.300 nan 0.000 0.782 36 Q N 0.859 120.803 119.800 0.241 0.000 2.439 36 Q HA -0.064 4.276 4.340 -0.000 0.000 0.211 36 Q C 1.962 177.982 176.000 0.033 0.000 0.978 36 Q CA 1.048 56.931 55.803 0.134 0.000 0.897 36 Q CB -0.242 28.526 28.738 0.050 0.000 0.956 36 Q HN 0.510 nan 8.270 nan 0.000 0.483 37 A N 0.412 123.254 122.820 0.037 0.000 1.850 37 A HA -0.064 4.256 4.320 -0.000 0.000 0.212 37 A C 2.313 179.921 177.584 0.040 0.000 1.208 37 A CA 0.774 52.823 52.037 0.020 0.000 0.609 37 A CB -0.614 18.451 19.000 0.108 0.000 0.860 37 A HN 0.166 nan 8.150 nan 0.000 0.448 38 V N 1.216 121.167 119.914 0.061 0.000 2.252 38 V HA -0.319 3.801 4.120 -0.000 0.000 0.249 38 V C 2.471 178.523 176.094 -0.069 0.000 1.056 38 V CA 2.004 64.310 62.300 0.010 0.000 1.022 38 V CB -0.893 30.842 31.823 -0.146 0.000 0.641 38 V HN 0.504 nan 8.190 nan 0.000 0.445 39 I N -0.361 120.117 120.570 -0.153 0.000 2.074 39 I HA -0.305 3.865 4.170 -0.000 0.000 0.238 39 I C 2.632 178.690 176.117 -0.098 0.000 1.037 39 I CA 1.977 63.205 61.300 -0.120 0.000 1.301 39 I CB -1.232 36.735 38.000 -0.054 0.000 1.016 39 I HN 0.343 nan 8.210 nan 0.000 0.400 40 K N 0.726 121.058 120.400 -0.114 0.000 2.034 40 K HA -0.203 4.117 4.320 -0.000 0.000 0.214 40 K C 2.158 178.667 176.600 -0.151 0.000 1.051 40 K CA 1.932 58.084 56.287 -0.225 0.000 0.931 40 K CB -0.630 31.738 32.500 -0.221 0.000 0.715 40 K HN 0.409 nan 8.250 nan 0.000 0.446 41 A N 0.469 123.297 122.820 0.012 0.000 1.917 41 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 41 A C 2.448 180.093 177.584 0.101 0.000 1.182 41 A CA 2.448 54.563 52.037 0.129 0.000 0.633 41 A CB -1.163 17.927 19.000 0.150 0.000 0.819 41 A HN 0.469 nan 8.150 nan 0.000 0.448 42 G N -1.146 107.674 108.800 0.035 0.000 2.432 42 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.219 42 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.219 42 G C 1.599 176.529 174.900 0.050 0.000 1.135 42 G CA 1.001 46.120 45.100 0.033 0.000 0.767 42 G HN 0.695 nan 8.290 nan 0.000 0.550 43 Q N -0.875 118.919 119.800 -0.011 0.000 2.062 43 Q HA 0.033 4.373 4.340 -0.000 0.000 0.196 43 Q C 2.239 178.292 176.000 0.088 0.000 0.967 43 Q CA 0.761 56.557 55.803 -0.013 0.000 0.832 43 Q CB -0.262 28.385 28.738 -0.152 0.000 0.899 43 Q HN 0.658 nan 8.270 nan 0.000 0.442 44 Y N 0.810 121.134 120.300 0.040 0.000 2.207 44 Y HA -0.285 4.265 4.550 -0.000 0.000 0.287 44 Y C 2.500 178.418 175.900 0.030 0.000 1.156 44 Y CA 0.377 58.491 58.100 0.023 0.000 1.182 44 Y CB -0.015 38.442 38.460 -0.005 0.000 0.979 44 Y HN 0.210 nan 8.280 nan 0.000 0.521 45 A N -0.378 122.571 122.820 0.214 0.000 1.840 45 A HA -0.267 4.053 4.320 -0.000 0.000 0.214 45 A C 1.911 179.571 177.584 0.126 0.000 1.198 45 A CA 1.472 53.591 52.037 0.136 0.000 0.608 45 A CB -1.463 17.609 19.000 0.120 0.000 0.839 45 A HN 0.597 nan 8.150 nan 0.000 0.443 46 Y N 0.351 120.673 120.300 0.038 0.000 2.298 46 Y HA -0.214 4.336 4.550 -0.000 0.000 0.287 46 Y C 2.465 178.378 175.900 0.023 0.000 1.164 46 Y CA 2.122 60.235 58.100 0.023 0.000 1.229 46 Y CB -0.128 38.339 38.460 0.011 0.000 0.977 46 Y HN 0.290 nan 8.280 nan 0.000 0.538 47 R N -0.208 120.375 120.500 0.138 0.000 2.127 47 R HA -0.091 4.249 4.340 -0.000 0.000 0.217 47 R C 0.983 177.276 176.300 -0.013 0.000 1.074 47 R CA 1.551 57.694 56.100 0.071 0.000 0.991 47 R CB -0.051 30.343 30.300 0.157 0.000 0.895 47 R HN 0.316 nan 8.270 nan 0.000 0.450 48 D N -0.240 120.160 120.400 -0.001 0.000 2.305 48 D HA -0.019 4.621 4.640 -0.000 0.000 0.206 48 D C 1.623 177.872 176.300 -0.084 0.000 0.974 48 D CA 0.418 54.388 54.000 -0.049 0.000 0.871 48 D CB 0.046 40.822 40.800 -0.039 0.000 0.947 48 D HN 0.011 nan 8.370 nan 0.000 0.516 49 R N 0.332 120.778 120.500 -0.089 0.000 2.241 49 R HA -0.008 4.332 4.340 -0.000 0.000 0.224 49 R C 1.361 177.584 176.300 -0.127 0.000 1.101 49 R CA 0.973 57.013 56.100 -0.100 0.000 0.995 49 R CB 0.159 30.387 30.300 -0.120 0.000 0.870 49 R HN -0.057 nan 8.270 nan 0.000 0.463 50 R N -1.657 118.750 120.500 -0.154 0.000 2.307 50 R HA 0.186 4.526 4.340 -0.000 0.000 0.200 50 R C 1.557 177.790 176.300 -0.113 0.000 0.893 50 R CA 0.413 56.431 56.100 -0.137 0.000 1.042 50 R CB 0.325 30.526 30.300 -0.164 0.000 1.059 50 R HN 0.206 nan 8.270 nan 0.000 0.530 51 Q N -0.225 119.503 119.800 -0.121 0.000 2.302 51 Q HA 0.098 4.438 4.340 -0.000 0.000 0.202 51 Q C 1.792 177.671 176.000 -0.202 0.000 0.936 51 Q CA 0.454 56.174 55.803 -0.139 0.000 0.886 51 Q CB 0.207 28.869 28.738 -0.127 0.000 0.986 51 Q HN 0.136 nan 8.270 nan 0.000 0.487 52 R N 1.496 121.872 120.500 -0.207 0.000 2.152 52 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 52 R C 1.218 177.355 176.300 -0.273 0.000 1.117 52 R CA 1.119 57.028 56.100 -0.318 0.000 0.981 52 R CB 0.181 30.366 30.300 -0.192 0.000 0.870 52 R HN 0.090 nan 8.270 nan 0.000 0.451 53 K N -0.394 119.929 120.400 -0.127 0.000 2.486 53 K HA -0.026 4.294 4.320 -0.000 0.000 0.194 53 K C 1.734 178.260 176.600 -0.123 0.000 1.033 53 K CA 0.559 56.815 56.287 -0.052 0.000 1.004 53 K CB 0.283 32.776 32.500 -0.012 0.000 0.798 53 K HN 0.232 nan 8.250 nan 0.000 0.495 54 R N 0.470 120.857 120.500 -0.188 0.000 2.119 54 R HA 0.052 4.392 4.340 -0.000 0.000 0.202 54 R C 1.956 178.096 176.300 -0.267 0.000 1.114 54 R CA 0.235 56.223 56.100 -0.186 0.000 1.089 54 R CB -0.094 30.120 30.300 -0.144 0.000 1.000 54 R HN 0.112 nan 8.270 nan 0.000 0.487 55 Q N 0.227 119.821 119.800 -0.343 0.000 2.376 55 Q HA -0.136 4.204 4.340 -0.000 0.000 0.211 55 Q C 1.307 177.041 176.000 -0.443 0.000 0.986 55 Q CA 1.412 56.978 55.803 -0.395 0.000 0.886 55 Q CB -0.049 28.402 28.738 -0.480 0.000 0.927 55 Q HN 0.375 nan 8.270 nan 0.000 0.457 56 F N -0.352 119.286 119.950 -0.520 0.000 2.274 56 F HA 0.046 4.573 4.527 -0.000 0.000 0.288 56 F C 2.629 177.574 175.800 -1.425 0.000 1.069 56 F CA -0.155 57.259 58.000 -0.978 0.000 1.343 56 F CB 0.112 38.461 39.000 -1.085 0.000 1.089 56 F HN -0.083 nan 8.300 nan 0.000 0.517 57 R N 0.937 120.909 120.500 -0.880 0.000 2.097 57 R HA -0.246 4.094 4.340 -0.000 0.000 0.236 57 R C 2.099 178.312 176.300 -0.145 0.000 1.135 57 R CA 2.264 58.130 56.100 -0.390 0.000 0.934 57 R CB -0.455 29.784 30.300 -0.102 0.000 0.846 57 R HN 0.303 nan 8.270 nan 0.000 0.431 58 Q N 0.256 119.957 119.800 -0.165 0.000 2.077 58 Q HA -0.214 4.126 4.340 -0.000 0.000 0.206 58 Q C 2.177 178.122 176.000 -0.090 0.000 0.989 58 Q CA 1.776 57.511 55.803 -0.113 0.000 0.853 58 Q CB -0.299 28.365 28.738 -0.122 0.000 0.907 58 Q HN 0.376 nan 8.270 nan 0.000 0.418 59 L N -0.026 121.115 121.223 -0.137 0.000 1.970 59 L HA -0.223 4.117 4.340 -0.000 0.000 0.212 59 L C 1.820 178.737 176.870 0.078 0.000 1.071 59 L CA 1.976 56.782 54.840 -0.056 0.000 0.751 59 L CB -1.033 40.991 42.059 -0.058 0.000 0.889 59 L HN 0.452 nan 8.230 nan 0.000 0.432 60 W N 0.732 122.071 121.300 0.065 0.000 2.304 60 W HA -0.241 4.419 4.660 0.000 0.000 0.328 60 W C 2.804 179.348 176.519 0.041 0.000 1.242 60 W CA 1.019 58.394 57.345 0.050 0.000 1.243 60 W CB -1.540 27.963 29.460 0.071 0.000 1.170 60 W HN 0.177 nan 8.180 nan 0.000 0.460 61 I N 0.731 121.465 120.570 0.274 0.000 2.182 61 I HA -0.410 3.760 4.170 -0.000 0.000 0.248 61 I C 2.555 178.647 176.117 -0.041 0.000 1.073 61 I CA 2.037 63.352 61.300 0.025 0.000 1.335 61 I CB -1.103 36.761 38.000 -0.226 0.000 1.031 61 I HN -0.077 nan 8.210 nan 0.000 0.420 62 A N 1.019 123.833 122.820 -0.011 0.000 1.892 62 A HA -0.257 4.063 4.320 -0.000 0.000 0.218 62 A C 2.367 179.968 177.584 0.029 0.000 1.188 62 A CA 2.094 54.122 52.037 -0.014 0.000 0.631 62 A CB -0.600 18.394 19.000 -0.010 0.000 0.822 62 A HN 0.421 nan 8.150 nan 0.000 0.447 63 R N -0.418 120.121 120.500 0.065 0.000 2.055 63 R HA -0.038 4.302 4.340 -0.000 0.000 0.228 63 R C 1.994 178.331 176.300 0.061 0.000 1.143 63 R CA 1.372 57.491 56.100 0.032 0.000 0.945 63 R CB -0.654 29.654 30.300 0.014 0.000 0.841 63 R HN 0.462 nan 8.270 nan 0.000 0.429 64 I N 2.059 122.737 120.570 0.181 0.000 2.181 64 I HA -0.340 3.830 4.170 -0.000 0.000 0.247 64 I C 2.035 178.420 176.117 0.447 0.000 1.081 64 I CA 1.744 63.280 61.300 0.395 0.000 1.340 64 I CB -1.587 36.803 38.000 0.650 0.000 1.036 64 I HN 0.258 nan 8.210 nan 0.000 0.417 65 N N 1.081 119.995 118.700 0.356 0.000 2.166 65 N HA -0.098 4.642 4.740 -0.000 0.000 0.186 65 N C 1.815 177.425 175.510 0.167 0.000 1.019 65 N CA 1.690 54.921 53.050 0.302 0.000 0.856 65 N CB -0.067 38.493 38.487 0.120 0.000 0.993 65 N HN 0.361 nan 8.380 nan 0.000 0.426 66 A N 0.187 123.059 122.820 0.087 0.000 1.898 66 A HA 0.152 4.472 4.320 -0.000 0.000 0.216 66 A C 2.337 179.921 177.584 0.000 0.000 1.181 66 A CA 1.674 53.727 52.037 0.027 0.000 0.620 66 A CB -1.212 17.782 19.000 -0.010 0.000 0.819 66 A HN 0.428 nan 8.150 nan 0.000 0.442 67 A N 0.009 122.801 122.820 -0.047 0.000 1.858 67 A HA 0.167 4.487 4.320 -0.000 0.000 0.216 67 A C 2.542 180.165 177.584 0.064 0.000 1.190 67 A CA 2.196 54.139 52.037 -0.157 0.000 0.617 67 A CB -1.175 17.411 19.000 -0.690 0.000 0.827 67 A HN 1.073 nan 8.150 nan 0.000 0.443 68 A N -0.426 122.502 122.820 0.180 0.000 1.908 68 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 68 A C 2.189 179.790 177.584 0.029 0.000 1.181 68 A CA 2.274 54.325 52.037 0.024 0.000 0.627 68 A CB -0.473 18.539 19.000 0.019 0.000 0.818 68 A HN 0.438 nan 8.150 nan 0.000 0.445 69 R N -0.405 120.136 120.500 0.070 0.000 2.105 69 R HA -0.166 4.174 4.340 -0.000 0.000 0.239 69 R C 2.248 178.561 176.300 0.022 0.000 1.135 69 R CA 2.048 58.178 56.100 0.049 0.000 0.967 69 R CB -0.693 29.639 30.300 0.054 0.000 0.861 69 R HN 0.566 nan 8.270 nan 0.000 0.442 70 Q N 0.008 119.817 119.800 0.014 0.000 2.096 70 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 70 Q C 0.952 176.953 176.000 0.003 0.000 0.982 70 Q CA 2.202 58.005 55.803 0.000 0.000 0.850 70 Q CB -0.229 28.498 28.738 -0.017 0.000 0.901 70 Q HN 0.459 nan 8.270 nan 0.000 0.422 71 N N -1.904 116.800 118.700 0.006 0.000 2.122 71 N HA 0.121 4.861 4.740 -0.000 0.000 0.187 71 N C 0.822 176.323 175.510 -0.014 0.000 1.065 71 N CA 1.502 54.546 53.050 -0.010 0.000 0.960 71 N CB -0.332 38.131 38.487 -0.039 0.000 1.115 71 N HN 0.304 nan 8.380 nan 0.000 0.482 72 G N -1.519 107.265 108.800 -0.026 0.000 4.399 72 G HA2 0.352 4.312 3.960 -0.000 0.000 0.268 72 G HA3 0.352 4.312 3.960 -0.000 0.000 0.268 72 G C -0.690 174.207 174.900 -0.005 0.000 1.038 72 G CA -0.019 45.073 45.100 -0.012 0.000 0.811 72 G HN 0.236 nan 8.290 nan 0.000 0.408 73 I N 1.418 121.983 120.570 -0.009 0.000 2.934 73 I HA 0.711 4.881 4.170 -0.000 0.000 0.306 73 I C 0.051 176.207 176.117 0.065 0.000 1.110 73 I CA -1.176 60.138 61.300 0.024 0.000 1.019 73 I CB 2.342 40.358 38.000 0.027 0.000 1.227 73 I HN 0.046 nan 8.210 nan 0.000 0.434 74 S N 4.325 120.088 115.700 0.104 0.000 2.646 74 S HA 0.239 4.709 4.470 -0.000 0.000 0.276 74 S C 0.951 175.698 174.600 0.246 0.000 1.222 74 S CA -0.140 58.154 58.200 0.157 0.000 1.014 74 S CB 0.613 63.891 63.200 0.130 0.000 0.991 74 S HN 0.706 nan 8.310 nan 0.000 0.533 75 Y N 2.653 123.066 120.300 0.188 0.000 2.151 75 Y HA -0.191 4.359 4.550 -0.000 0.000 0.284 75 Y C 2.477 178.470 175.900 0.155 0.000 1.166 75 Y CA 2.366 60.613 58.100 0.244 0.000 1.163 75 Y CB -0.824 37.749 38.460 0.189 0.000 0.974 75 Y HN 0.742 nan 8.280 nan 0.000 0.511 76 S N 0.110 115.968 115.700 0.262 0.000 2.374 76 S HA -0.246 4.224 4.470 -0.000 0.000 0.227 76 S C 1.765 176.367 174.600 0.003 0.000 1.037 76 S CA 2.091 60.372 58.200 0.135 0.000 1.024 76 S CB -0.242 63.042 63.200 0.140 0.000 0.861 76 S HN 0.543 nan 8.310 nan 0.000 0.456 77 K N -0.313 120.106 120.400 0.032 0.000 2.202 77 K HA 0.182 4.502 4.320 -0.000 0.000 0.201 77 K C 1.857 178.459 176.600 0.003 0.000 1.051 77 K CA 0.440 56.733 56.287 0.011 0.000 0.977 77 K CB -0.275 32.250 32.500 0.040 0.000 0.792 77 K HN 0.388 nan 8.250 nan 0.000 0.469 78 F N 1.777 121.651 119.950 -0.125 0.000 2.126 78 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 78 F C 1.814 177.474 175.800 -0.233 0.000 1.096 78 F CA 0.955 58.857 58.000 -0.162 0.000 1.255 78 F CB 0.140 39.062 39.000 -0.130 0.000 0.997 78 F HN -0.091 nan 8.300 nan 0.000 0.479 79 I N 1.183 121.361 120.570 -0.654 0.000 3.428 79 I HA -0.167 4.003 4.170 -0.000 0.000 0.286 79 I C 1.668 177.533 176.117 -0.421 0.000 1.287 79 I CA 0.981 61.815 61.300 -0.777 0.000 1.396 79 I CB -1.567 35.827 38.000 -1.010 0.000 1.062 79 I HN 0.451 nan 8.210 nan 0.000 0.471 80 N N -0.070 118.466 118.700 -0.273 0.000 2.356 80 N HA -0.032 4.707 4.740 -0.000 0.000 0.178 80 N C 1.778 177.211 175.510 -0.128 0.000 1.075 80 N CA 0.696 53.653 53.050 -0.155 0.000 0.889 80 N CB 0.450 38.885 38.487 -0.087 0.000 0.999 80 N HN 0.255 nan 8.380 nan 0.000 0.464 81 G N 1.355 110.071 108.800 -0.139 0.000 2.437 81 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.212 81 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.212 81 G C 1.535 176.360 174.900 -0.125 0.000 1.174 81 G CA 0.008 45.054 45.100 -0.090 0.000 0.811 81 G HN 0.145 nan 8.290 nan 0.000 0.537 82 L N 0.481 121.572 121.223 -0.220 0.000 2.189 82 L HA -0.104 4.236 4.340 -0.000 0.000 0.214 82 L C 2.677 179.448 176.870 -0.165 0.000 1.097 82 L CA 1.449 56.155 54.840 -0.224 0.000 0.764 82 L CB -0.293 41.534 42.059 -0.387 0.000 0.900 82 L HN 0.214 nan 8.230 nan 0.000 0.436 83 K N 1.010 121.310 120.400 -0.166 0.000 1.967 83 K HA -0.134 4.186 4.320 -0.000 0.000 0.212 83 K C 1.976 178.528 176.600 -0.081 0.000 1.044 83 K CA 1.522 57.740 56.287 -0.116 0.000 0.942 83 K CB -0.219 32.214 32.500 -0.111 0.000 0.726 83 K HN -0.010 nan 8.250 nan 0.000 0.440 84 K N 0.507 120.864 120.400 -0.071 0.000 2.034 84 K HA -0.122 4.198 4.320 -0.000 0.000 0.214 84 K C 0.730 177.302 176.600 -0.047 0.000 1.051 84 K CA 1.262 57.519 56.287 -0.050 0.000 0.931 84 K CB -0.626 31.849 32.500 -0.042 0.000 0.715 84 K HN 0.335 nan 8.250 nan 0.000 0.446 85 A N 2.458 125.245 122.820 -0.055 0.000 2.729 85 A HA -0.006 4.314 4.320 -0.000 0.000 0.291 85 A C 0.197 177.752 177.584 -0.047 0.000 1.574 85 A CA 0.392 52.400 52.037 -0.048 0.000 1.194 85 A CB -0.718 18.250 19.000 -0.053 0.000 1.047 85 A HN 0.305 nan 8.150 nan 0.000 0.578 86 S N 2.147 117.824 115.700 -0.038 0.000 3.995 86 S HA -0.143 4.327 4.470 -0.000 0.000 0.195 86 S C 1.327 175.903 174.600 -0.040 0.000 0.580 86 S CA 0.694 58.873 58.200 -0.033 0.000 1.355 86 S CB -1.604 61.580 63.200 -0.027 0.000 1.717 86 S HN 1.901 nan 8.310 nan 0.000 0.343 87 V N 1.904 121.792 119.914 -0.043 0.000 0.650 87 V HA -0.395 3.725 4.120 -0.000 0.000 0.092 87 V C 0.927 176.984 176.094 -0.062 0.000 1.318 87 V CA 2.081 64.353 62.300 -0.047 0.000 3.227 87 V CB -1.923 29.879 31.823 -0.035 0.000 0.465 87 V HN 1.327 nan 8.190 nan 0.000 0.461 88 E N -0.353 119.814 120.200 -0.055 0.000 5.940 88 E HA -0.199 4.151 4.350 -0.000 0.000 0.304 88 E C 0.115 176.672 176.600 -0.072 0.000 1.429 88 E CA 0.968 57.331 56.400 -0.063 0.000 1.225 88 E CB -0.571 29.082 29.700 -0.080 0.000 0.904 88 E HN 0.554 nan 8.360 nan 0.000 0.317 89 I N 2.900 123.437 120.570 -0.056 0.000 3.233 89 I HA -0.052 4.118 4.170 -0.000 0.000 0.228 89 I C 1.494 177.574 176.117 -0.063 0.000 1.039 89 I CA 1.110 62.377 61.300 -0.055 0.000 1.455 89 I CB -1.115 36.862 38.000 -0.038 0.000 1.311 89 I HN 0.566 nan 8.210 nan 0.000 0.437 90 D N 0.429 120.799 120.400 -0.050 0.000 3.059 90 D HA -0.228 4.412 4.640 -0.000 0.000 0.222 90 D C 0.866 177.127 176.300 -0.065 0.000 1.185 90 D CA 1.192 55.163 54.000 -0.047 0.000 0.904 90 D CB -0.550 40.230 40.800 -0.033 0.000 1.122 90 D HN 0.325 nan 8.370 nan 0.000 0.410 91 R N -1.473 118.987 120.500 -0.067 0.000 3.474 91 R HA -0.339 4.001 4.340 -0.000 0.000 0.604 91 R C 1.119 177.378 176.300 -0.067 0.000 0.241 91 R CA 2.306 58.363 56.100 -0.072 0.000 1.863 91 R CB -0.621 29.604 30.300 -0.125 0.000 0.861 91 R HN 0.291 nan 8.270 nan 0.000 0.623 92 K N -0.936 119.397 120.400 -0.111 0.000 2.538 92 K HA 0.247 4.567 4.320 -0.000 0.000 0.215 92 K C 1.667 178.048 176.600 -0.365 0.000 1.345 92 K CA 0.555 56.822 56.287 -0.032 0.000 0.985 92 K CB 0.459 33.095 32.500 0.227 0.000 1.116 92 K HN 0.435 nan 8.250 nan 0.000 0.582 93 I N 0.941 120.990 120.570 -0.869 0.000 2.339 93 I HA -0.148 4.022 4.170 -0.000 0.000 0.245 93 I C 1.194 176.921 176.117 -0.649 0.000 1.096 93 I CA 0.841 61.248 61.300 -1.490 0.000 1.408 93 I CB 0.267 37.269 38.000 -1.663 0.000 1.092 93 I HN 0.018 nan 8.210 nan 0.000 0.423 94 L N 1.671 122.668 121.223 -0.377 0.000 2.265 94 L HA -0.060 4.280 4.340 -0.000 0.000 0.215 94 L C 2.504 179.322 176.870 -0.088 0.000 1.117 94 L CA 1.574 56.306 54.840 -0.179 0.000 0.782 94 L CB -2.053 39.941 42.059 -0.108 0.000 0.914 94 L HN 0.347 nan 8.230 nan 0.000 0.441 95 A N 0.284 123.059 122.820 -0.074 0.000 2.215 95 A HA -0.131 4.189 4.320 -0.000 0.000 0.208 95 A C 1.504 179.101 177.584 0.022 0.000 1.296 95 A CA 0.868 52.973 52.037 0.113 0.000 0.918 95 A CB -1.032 18.097 19.000 0.215 0.000 0.806 95 A HN 0.600 nan 8.150 nan 0.000 0.490 96 D N -0.664 119.685 120.400 -0.085 0.000 2.340 96 D HA -0.054 4.586 4.640 -0.000 0.000 0.220 96 D C 1.284 177.512 176.300 -0.120 0.000 1.039 96 D CA 0.422 54.340 54.000 -0.135 0.000 0.866 96 D CB -0.589 40.127 40.800 -0.141 0.000 0.913 96 D HN 0.610 nan 8.370 nan 0.000 0.523 97 I N -3.130 117.431 120.570 -0.016 0.000 3.164 97 I HA 0.111 4.281 4.170 -0.000 0.000 0.278 97 I C 1.623 177.711 176.117 -0.048 0.000 1.320 97 I CA 0.521 61.844 61.300 0.038 0.000 1.422 97 I CB -0.240 37.834 38.000 0.124 0.000 1.066 97 I HN 0.076 nan 8.210 nan 0.000 0.503 98 A N 0.414 123.076 122.820 -0.264 0.000 2.308 98 A HA 0.343 4.663 4.320 -0.000 0.000 0.217 98 A C 1.942 179.294 177.584 -0.387 0.000 1.216 98 A CA 0.297 52.006 52.037 -0.546 0.000 0.864 98 A CB -0.023 18.280 19.000 -1.162 0.000 0.902 98 A HN 0.332 nan 8.150 nan 0.000 0.499 99 V N -1.494 118.197 119.914 -0.373 0.000 2.599 99 V HA 0.237 4.357 4.120 -0.000 0.000 0.237 99 V C 0.563 176.371 176.094 -0.476 0.000 1.081 99 V CA 0.699 62.677 62.300 -0.537 0.000 1.107 99 V CB -0.461 30.836 31.823 -0.877 0.000 0.808 99 V HN 0.431 nan 8.190 nan 0.000 0.486 100 F N 0.152 120.072 119.950 -0.050 0.000 2.470 100 F HA 0.510 5.037 4.527 -0.000 0.000 0.329 100 F C 0.625 176.413 175.800 -0.021 0.000 1.072 100 F CA -0.439 57.542 58.000 -0.030 0.000 0.989 100 F CB 0.904 39.889 39.000 -0.025 0.000 1.193 100 F HN 0.104 nan 8.300 nan 0.000 0.481 101 D N 1.274 121.784 120.400 0.183 0.000 2.699 101 D HA -0.215 4.425 4.640 -0.000 0.000 0.239 101 D C 1.010 177.356 176.300 0.076 0.000 1.136 101 D CA 0.593 54.657 54.000 0.107 0.000 0.668 101 D CB -0.568 40.296 40.800 0.106 0.000 1.060 101 D HN 0.711 nan 8.370 nan 0.000 0.429 102 K N -0.561 119.869 120.400 0.049 0.000 2.280 102 K HA -0.098 4.222 4.320 -0.000 0.000 0.202 102 K C 2.008 178.639 176.600 0.051 0.000 1.047 102 K CA 1.249 57.544 56.287 0.013 0.000 0.942 102 K CB 0.166 32.657 32.500 -0.014 0.000 0.739 102 K HN 0.253 nan 8.250 nan 0.000 0.457 103 V N 1.372 121.318 119.914 0.054 0.000 2.343 103 V HA -0.205 3.915 4.120 -0.000 0.000 0.247 103 V C 1.520 177.660 176.094 0.076 0.000 1.051 103 V CA 1.509 63.841 62.300 0.053 0.000 1.036 103 V CB -0.692 31.155 31.823 0.041 0.000 0.654 103 V HN 0.358 nan 8.190 nan 0.000 0.451 104 A N -1.544 121.332 122.820 0.092 0.000 2.281 104 A HA 0.353 4.673 4.320 -0.000 0.000 0.271 104 A C 1.074 178.791 177.584 0.221 0.000 1.196 104 A CA 0.494 52.601 52.037 0.117 0.000 0.807 104 A CB -0.325 18.743 19.000 0.112 0.000 1.138 104 A HN 0.747 nan 8.150 nan 0.000 0.506 105 F N -2.087 117.869 119.950 0.011 0.000 2.586 105 F HA -0.344 4.183 4.527 -0.000 0.000 0.638 105 F C 1.689 177.465 175.800 -0.041 0.000 0.493 105 F CA 2.911 60.916 58.000 0.008 0.000 0.761 105 F CB -1.699 37.292 39.000 -0.016 0.000 1.635 105 F HN 0.558 nan 8.300 nan 0.000 0.259 106 T N 0.797 115.415 114.554 0.107 0.000 2.788 106 T HA -0.038 4.312 4.350 -0.000 0.000 0.268 106 T C 1.988 176.638 174.700 -0.085 0.000 1.044 106 T CA 1.785 63.881 62.100 -0.007 0.000 1.139 106 T CB -0.737 68.157 68.868 0.044 0.000 0.867 106 T HN 0.661 nan 8.240 nan 0.000 0.454 107 A N 1.511 124.305 122.820 -0.043 0.000 1.898 107 A HA 0.041 4.361 4.320 -0.000 0.000 0.216 107 A C 2.299 179.844 177.584 -0.066 0.000 1.181 107 A CA 1.038 53.051 52.037 -0.040 0.000 0.620 107 A CB -0.784 18.209 19.000 -0.011 0.000 0.819 107 A HN 0.475 nan 8.150 nan 0.000 0.442 108 L N -0.365 120.799 121.223 -0.097 0.000 2.012 108 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 108 L C 2.536 179.386 176.870 -0.034 0.000 1.073 108 L CA 1.463 56.265 54.840 -0.063 0.000 0.748 108 L CB -1.123 40.886 42.059 -0.083 0.000 0.891 108 L HN 0.245 nan 8.230 nan 0.000 0.431 109 V N 0.020 119.756 119.914 -0.298 0.000 2.220 109 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 109 V C 2.544 178.573 176.094 -0.109 0.000 1.049 109 V CA 2.179 64.272 62.300 -0.346 0.000 1.003 109 V CB -0.542 30.985 31.823 -0.494 0.000 0.634 109 V HN 0.380 nan 8.190 nan 0.000 0.444 110 E N 0.260 120.401 120.200 -0.098 0.000 2.058 110 E HA -0.263 4.087 4.350 -0.000 0.000 0.194 110 E C 2.098 178.682 176.600 -0.027 0.000 0.997 110 E CA 1.637 58.008 56.400 -0.049 0.000 0.801 110 E CB -0.328 29.348 29.700 -0.040 0.000 0.746 110 E HN 0.435 nan 8.360 nan 0.000 0.450 111 K N 0.248 120.633 120.400 -0.025 0.000 2.063 111 K HA -0.082 4.238 4.320 -0.000 0.000 0.208 111 K C 1.765 178.360 176.600 -0.008 0.000 1.048 111 K CA 1.680 57.957 56.287 -0.016 0.000 0.928 111 K CB -0.700 31.789 32.500 -0.019 0.000 0.713 111 K HN 0.156 nan 8.250 nan 0.000 0.442 112 A N 0.883 123.713 122.820 0.016 0.000 1.855 112 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 112 A C 1.961 179.555 177.584 0.017 0.000 1.191 112 A CA 1.790 53.842 52.037 0.026 0.000 0.613 112 A CB -0.491 18.585 19.000 0.125 0.000 0.829 112 A HN 0.385 nan 8.150 nan 0.000 0.442 113 K N -0.069 120.343 120.400 0.019 0.000 2.059 113 K HA -0.222 4.098 4.320 -0.000 0.000 0.212 113 K C 2.291 178.890 176.600 -0.002 0.000 1.050 113 K CA 1.441 57.732 56.287 0.006 0.000 0.927 113 K CB -0.443 32.053 32.500 -0.007 0.000 0.714 113 K HN 0.463 nan 8.250 nan 0.000 0.447 114 A N 1.608 124.424 122.820 -0.006 0.000 1.858 114 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 114 A C 2.456 180.034 177.584 -0.010 0.000 1.190 114 A CA 2.019 54.051 52.037 -0.009 0.000 0.617 114 A CB -0.950 18.043 19.000 -0.011 0.000 0.827 114 A HN 0.360 nan 8.150 nan 0.000 0.443 115 A N -0.947 121.866 122.820 -0.013 0.000 1.958 115 A HA -0.116 4.204 4.320 -0.000 0.000 0.221 115 A C 2.084 179.659 177.584 -0.015 0.000 1.178 115 A CA 1.969 53.995 52.037 -0.017 0.000 0.642 115 A CB -0.560 18.424 19.000 -0.026 0.000 0.816 115 A HN 0.425 nan 8.150 nan 0.000 0.453 116 L N -0.628 120.588 121.223 -0.011 0.000 2.023 116 L HA 0.119 4.459 4.340 -0.000 0.000 0.205 116 L C 2.079 178.946 176.870 -0.005 0.000 1.073 116 L CA 1.294 56.129 54.840 -0.008 0.000 0.745 116 L CB -1.171 40.887 42.059 -0.001 0.000 0.900 116 L HN 0.420 nan 8.230 nan 0.000 0.435 117 A N 0.000 122.818 122.820 -0.004 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 117 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486