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 2qox_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 -0.005 0.000 0.831 2 R N -0.335 120.160 120.500 -0.007 0.000 2.574 2 R HA 0.730 5.070 4.340 -0.000 0.000 0.266 2 R C -0.574 175.720 176.300 -0.010 0.000 1.157 2 R CA -0.023 56.071 56.100 -0.009 0.000 1.187 2 R CB 0.872 31.166 30.300 -0.009 0.000 1.179 2 R HN 0.256 nan 8.270 nan 0.000 0.600 3 V N 1.440 121.347 119.914 -0.012 0.000 2.925 3 V HA 0.159 4.279 4.120 -0.000 0.000 0.311 3 V C 0.532 176.615 176.094 -0.017 0.000 1.104 3 V CA -0.841 61.451 62.300 -0.014 0.000 0.954 3 V CB 2.072 33.886 31.823 -0.015 0.000 1.022 3 V HN 0.832 nan 8.190 nan 0.000 0.427 4 K N 1.321 121.709 120.400 -0.019 0.000 2.015 4 K HA -0.154 4.166 4.320 -0.000 0.000 0.216 4 K C 1.334 177.917 176.600 -0.028 0.000 1.052 4 K CA 1.853 58.127 56.287 -0.022 0.000 0.937 4 K CB -0.131 32.355 32.500 -0.023 0.000 0.719 4 K HN 0.557 nan 8.250 nan 0.000 0.446 5 R N -0.187 120.293 120.500 -0.033 0.000 3.741 5 R HA -0.201 4.139 4.340 -0.000 0.000 0.292 5 R C 0.279 176.547 176.300 -0.054 0.000 1.176 5 R CA 0.655 56.729 56.100 -0.042 0.000 0.794 5 R CB -1.693 28.585 30.300 -0.035 0.000 1.213 5 R HN 0.555 nan 8.270 nan 0.000 0.494 6 G N -0.893 107.876 108.800 -0.052 0.000 2.887 6 G HA2 0.193 4.153 3.960 -0.000 0.000 0.210 6 G HA3 0.193 4.153 3.960 -0.000 0.000 0.210 6 G C 1.160 176.019 174.900 -0.069 0.000 1.964 6 G CA 0.332 45.398 45.100 -0.057 0.000 0.738 6 G HN 0.325 nan 8.290 nan 0.000 0.790 7 V N 0.745 120.628 119.914 -0.051 0.000 2.311 7 V HA -0.325 3.795 4.120 -0.000 0.000 0.259 7 V C 2.691 178.749 176.094 -0.059 0.000 1.086 7 V CA 2.639 64.910 62.300 -0.048 0.000 1.078 7 V CB -1.084 30.720 31.823 -0.032 0.000 0.668 7 V HN 0.395 nan 8.190 nan 0.000 0.452 8 I N 2.089 122.625 120.570 -0.057 0.000 2.093 8 I HA -0.300 3.870 4.170 -0.000 0.000 0.239 8 I C 2.930 178.998 176.117 -0.083 0.000 1.026 8 I CA 3.020 64.286 61.300 -0.057 0.000 1.295 8 I CB -1.440 36.529 38.000 -0.052 0.000 1.007 8 I HN 0.438 nan 8.210 nan 0.000 0.401 9 A N 0.790 123.531 122.820 -0.132 0.000 1.854 9 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 9 A C 2.348 179.759 177.584 -0.287 0.000 1.192 9 A CA 1.862 53.759 52.037 -0.233 0.000 0.611 9 A CB -0.814 17.992 19.000 -0.323 0.000 0.832 9 A HN 0.525 nan 8.150 nan 0.000 0.442 10 R N 0.258 120.614 120.500 -0.240 0.000 2.244 10 R HA -0.089 4.251 4.340 -0.000 0.000 0.252 10 R C 1.669 177.939 176.300 -0.049 0.000 1.177 10 R CA 1.957 57.974 56.100 -0.139 0.000 1.004 10 R CB -0.697 29.558 30.300 -0.075 0.000 0.873 10 R HN 0.379 nan 8.270 nan 0.000 0.469 11 A N 2.096 124.882 122.820 -0.056 0.000 1.849 11 A HA -0.053 4.267 4.320 -0.000 0.000 0.214 11 A C 2.189 179.773 177.584 0.000 0.000 1.269 11 A CA 0.884 52.908 52.037 -0.021 0.000 0.605 11 A CB -0.615 18.372 19.000 -0.023 0.000 0.937 11 A HN 0.508 nan 8.150 nan 0.000 0.461 12 R N -0.578 119.918 120.500 -0.007 0.000 2.154 12 R HA -0.255 4.085 4.340 -0.000 0.000 0.248 12 R C 1.874 178.217 176.300 0.072 0.000 1.155 12 R CA 2.039 58.156 56.100 0.030 0.000 0.979 12 R CB -1.121 29.195 30.300 0.027 0.000 0.869 12 R HN 0.781 nan 8.270 nan 0.000 0.452 13 H N 0.711 119.701 119.070 -0.134 0.000 2.253 13 H HA -0.090 4.466 4.556 -0.000 0.000 0.296 13 H C 2.022 177.254 175.328 -0.159 0.000 1.067 13 H CA 1.697 57.572 56.048 -0.289 0.000 1.245 13 H CB 0.047 29.586 29.762 -0.372 0.000 1.364 13 H HN 0.189 nan 8.280 nan 0.000 0.494 14 K N 0.941 121.360 120.400 0.031 0.000 2.281 14 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 14 K C 2.195 178.801 176.600 0.010 0.000 1.046 14 K CA 0.738 57.026 56.287 0.002 0.000 0.938 14 K CB 0.079 32.581 32.500 0.004 0.000 0.737 14 K HN 0.095 nan 8.250 nan 0.000 0.458 15 K N 0.639 121.054 120.400 0.024 0.000 2.152 15 K HA -0.179 4.141 4.320 -0.000 0.000 0.206 15 K C 1.591 178.208 176.600 0.029 0.000 1.048 15 K CA 1.319 57.620 56.287 0.025 0.000 0.933 15 K CB 0.046 32.567 32.500 0.036 0.000 0.721 15 K HN 0.087 nan 8.250 nan 0.000 0.447 16 I N 0.284 120.888 120.570 0.056 0.000 2.729 16 I HA -0.146 4.024 4.170 -0.000 0.000 0.256 16 I C 1.892 178.036 176.117 0.045 0.000 1.115 16 I CA 0.188 61.531 61.300 0.071 0.000 1.446 16 I CB -0.381 37.741 38.000 0.204 0.000 1.176 16 I HN 0.038 nan 8.210 nan 0.000 0.446 17 L N 0.786 122.034 121.223 0.042 0.000 2.270 17 L HA -0.217 4.123 4.340 -0.000 0.000 0.217 17 L C 2.126 178.979 176.870 -0.028 0.000 1.107 17 L CA 1.948 56.796 54.840 0.014 0.000 0.772 17 L CB -0.751 41.298 42.059 -0.017 0.000 0.902 17 L HN 0.153 nan 8.230 nan 0.000 0.439 18 K N -1.397 118.985 120.400 -0.029 0.000 2.287 18 K HA 0.015 4.335 4.320 -0.000 0.000 0.199 18 K C 1.841 178.398 176.600 -0.071 0.000 1.061 18 K CA 0.441 56.699 56.287 -0.048 0.000 0.976 18 K CB -0.028 32.456 32.500 -0.028 0.000 0.898 18 K HN 0.382 nan 8.250 nan 0.000 0.492 19 Q N 0.316 120.087 119.800 -0.048 0.000 2.268 19 Q HA -0.116 4.224 4.340 -0.000 0.000 0.210 19 Q C -0.027 175.905 176.000 -0.112 0.000 0.988 19 Q CA 1.172 56.944 55.803 -0.051 0.000 0.883 19 Q CB -0.041 28.680 28.738 -0.028 0.000 0.911 19 Q HN 0.239 nan 8.270 nan 0.000 0.430 20 A N 1.179 123.885 122.820 -0.190 0.000 2.277 20 A HA 0.429 4.749 4.320 -0.000 0.000 0.318 20 A C -0.579 176.673 177.584 -0.553 0.000 1.339 20 A CA -0.489 51.254 52.037 -0.491 0.000 0.875 20 A CB 0.663 19.442 19.000 -0.369 0.000 1.158 20 A HN -0.140 nan 8.150 nan 0.000 0.514 21 K N 1.024 121.064 120.400 -0.600 0.000 2.541 21 K HA 0.607 4.927 4.320 -0.000 0.000 0.250 21 K C 0.375 176.828 176.600 -0.246 0.000 0.950 21 K CA 0.201 56.287 56.287 -0.335 0.000 0.805 21 K CB 1.746 34.153 32.500 -0.155 0.000 1.166 21 K HN 1.540 nan 8.250 nan 0.000 0.430 22 G N 2.210 110.951 108.800 -0.099 0.000 2.192 22 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.193 22 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.193 22 G C -0.379 174.724 174.900 0.338 0.000 0.999 22 G CA -0.425 44.741 45.100 0.109 0.000 0.659 22 G HN 0.515 nan 8.290 nan 0.000 0.503 23 Y N -0.016 120.320 120.300 0.060 0.000 2.308 23 Y HA 0.536 5.086 4.550 -0.000 0.000 0.329 23 Y C 0.836 176.810 175.900 0.123 0.000 1.111 23 Y CA -1.541 56.606 58.100 0.078 0.000 1.179 23 Y CB 0.858 39.348 38.460 0.049 0.000 1.201 23 Y HN 0.166 nan 8.280 nan 0.000 0.483 24 Y N 2.394 122.789 120.300 0.159 0.000 2.379 24 Y HA 0.402 4.952 4.550 -0.000 0.000 0.337 24 Y C 0.636 176.586 175.900 0.082 0.000 1.238 24 Y CA 0.558 58.712 58.100 0.089 0.000 1.405 24 Y CB 0.310 38.800 38.460 0.050 0.000 1.310 24 Y HN 0.861 nan 8.280 nan 0.000 0.569 25 G N 2.511 110.916 108.800 -0.659 0.000 2.750 25 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.228 25 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.228 25 G C 0.667 175.454 174.900 -0.189 0.000 1.367 25 G CA 0.058 44.800 45.100 -0.596 0.000 0.871 25 G HN 1.571 nan 8.290 nan 0.000 0.560 26 A N -0.454 122.282 122.820 -0.141 0.000 2.186 26 A HA -0.046 4.274 4.320 -0.000 0.000 0.219 26 A C 2.324 179.902 177.584 -0.009 0.000 1.159 26 A CA 2.112 54.117 52.037 -0.054 0.000 0.680 26 A CB -0.438 18.535 19.000 -0.045 0.000 0.787 26 A HN 0.804 nan 8.150 nan 0.000 0.467 27 R N -0.453 120.049 120.500 0.003 0.000 2.276 27 R HA -0.121 4.219 4.340 -0.000 0.000 0.243 27 R C 1.407 177.775 176.300 0.113 0.000 1.161 27 R CA 1.512 57.671 56.100 0.099 0.000 1.007 27 R CB -0.221 30.179 30.300 0.167 0.000 0.867 27 R HN 0.500 nan 8.270 nan 0.000 0.472 28 S N -0.731 114.996 115.700 0.046 0.000 2.593 28 S HA 0.104 4.574 4.470 -0.000 0.000 0.235 28 S C 0.213 174.804 174.600 -0.014 0.000 1.059 28 S CA -0.322 57.864 58.200 -0.024 0.000 0.953 28 S CB 0.756 63.935 63.200 -0.036 0.000 0.897 28 S HN 0.306 nan 8.310 nan 0.000 0.507 29 R N 1.476 121.977 120.500 0.002 0.000 3.057 29 R HA 0.741 5.081 4.340 -0.000 0.000 0.291 29 R C -0.642 175.665 176.300 0.012 0.000 1.394 29 R CA -0.144 55.959 56.100 0.004 0.000 1.630 29 R CB 0.610 30.913 30.300 0.004 0.000 1.268 29 R HN 0.128 nan 8.270 nan 0.000 0.621 30 V N 0.237 120.168 119.914 0.028 0.000 3.453 30 V HA 0.103 4.223 4.120 -0.000 0.000 0.307 30 V C -1.585 174.575 176.094 0.110 0.000 1.931 30 V CA -0.431 61.898 62.300 0.048 0.000 0.949 30 V CB 1.253 33.093 31.823 0.029 0.000 1.012 30 V HN 0.378 nan 8.190 nan 0.000 0.478 31 Y N 0.099 120.359 120.300 -0.067 0.000 3.324 31 Y HA 0.426 4.976 4.550 -0.000 0.000 0.187 31 Y C 2.136 178.024 175.900 -0.019 0.000 0.920 31 Y CA 1.452 59.496 58.100 -0.094 0.000 1.710 31 Y CB -0.185 38.106 38.460 -0.281 0.000 1.461 31 Y HN 0.516 nan 8.280 nan 0.000 0.360 32 R N 0.364 120.688 120.500 -0.294 0.000 2.227 32 R HA -0.259 4.081 4.340 -0.000 0.000 0.259 32 R C 1.851 178.016 176.300 -0.225 0.000 1.139 32 R CA 3.238 59.127 56.100 -0.352 0.000 0.969 32 R CB -0.922 29.289 30.300 -0.149 0.000 0.903 32 R HN 0.481 nan 8.270 nan 0.000 0.452 33 V N -3.699 116.157 119.914 -0.097 0.000 2.492 33 V HA 0.194 4.314 4.120 -0.000 0.000 0.241 33 V C 2.235 178.350 176.094 0.035 0.000 1.041 33 V CA 1.029 63.317 62.300 -0.021 0.000 1.057 33 V CB -0.914 30.904 31.823 -0.008 0.000 0.711 33 V HN 0.265 nan 8.190 nan 0.000 0.468 34 A N 0.647 123.497 122.820 0.049 0.000 1.940 34 A HA -0.280 4.040 4.320 -0.000 0.000 0.221 34 A C 2.082 179.737 177.584 0.119 0.000 1.190 34 A CA 2.610 54.708 52.037 0.102 0.000 0.647 34 A CB -1.036 18.032 19.000 0.113 0.000 0.821 34 A HN 0.733 nan 8.150 nan 0.000 0.457 35 F N 0.373 120.265 119.950 -0.097 0.000 2.014 35 F HA -0.227 4.300 4.527 -0.000 0.000 0.295 35 F C 2.619 178.388 175.800 -0.052 0.000 1.145 35 F CA 2.391 60.331 58.000 -0.101 0.000 1.178 35 F CB -0.819 37.932 39.000 -0.415 0.000 0.972 35 F HN 0.341 nan 8.300 nan 0.000 0.476 36 Q N 0.484 120.449 119.800 0.275 0.000 2.082 36 Q HA -0.324 4.016 4.340 -0.000 0.000 0.211 36 Q C 2.402 178.420 176.000 0.029 0.000 1.002 36 Q CA 2.051 57.943 55.803 0.148 0.000 0.868 36 Q CB -0.919 27.881 28.738 0.104 0.000 0.931 36 Q HN 0.614 nan 8.270 nan 0.000 0.414 37 A N 0.554 123.412 122.820 0.063 0.000 1.896 37 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 37 A C 2.383 180.023 177.584 0.094 0.000 1.206 37 A CA 2.219 54.311 52.037 0.091 0.000 0.647 37 A CB -1.227 17.898 19.000 0.207 0.000 0.828 37 A HN 0.250 nan 8.150 nan 0.000 0.455 38 V N 0.670 120.636 119.914 0.087 0.000 2.214 38 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 38 V C 2.444 178.502 176.094 -0.061 0.000 1.051 38 V CA 2.049 64.374 62.300 0.041 0.000 1.003 38 V CB -0.801 30.969 31.823 -0.088 0.000 0.635 38 V HN 0.573 nan 8.190 nan 0.000 0.447 39 I N -0.353 120.097 120.570 -0.201 0.000 2.130 39 I HA -0.370 3.800 4.170 -0.000 0.000 0.241 39 I C 2.556 178.607 176.117 -0.110 0.000 1.023 39 I CA 2.064 63.255 61.300 -0.181 0.000 1.293 39 I CB -1.480 36.421 38.000 -0.165 0.000 1.001 39 I HN 0.361 nan 8.210 nan 0.000 0.407 40 K N 0.676 121.016 120.400 -0.100 0.000 2.015 40 K HA -0.220 4.100 4.320 -0.000 0.000 0.216 40 K C 2.157 178.676 176.600 -0.134 0.000 1.052 40 K CA 2.019 58.203 56.287 -0.172 0.000 0.937 40 K CB -0.771 31.675 32.500 -0.089 0.000 0.719 40 K HN 0.417 nan 8.250 nan 0.000 0.446 41 A N 0.376 123.228 122.820 0.053 0.000 1.870 41 A HA -0.229 4.091 4.320 -0.000 0.000 0.219 41 A C 2.446 180.103 177.584 0.121 0.000 1.224 41 A CA 3.035 55.172 52.037 0.167 0.000 0.650 41 A CB -1.573 17.509 19.000 0.138 0.000 0.836 41 A HN 0.480 nan 8.150 nan 0.000 0.454 42 G N -1.298 107.530 108.800 0.046 0.000 2.529 42 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.219 42 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.219 42 G C 1.574 176.506 174.900 0.054 0.000 1.177 42 G CA 1.308 46.431 45.100 0.038 0.000 0.773 42 G HN 0.696 nan 8.290 nan 0.000 0.573 43 Q N -0.614 119.171 119.800 -0.026 0.000 2.118 43 Q HA -0.236 4.104 4.340 -0.000 0.000 0.211 43 Q C 2.344 178.336 176.000 -0.014 0.000 0.998 43 Q CA 2.008 57.779 55.803 -0.052 0.000 0.872 43 Q CB -0.379 28.225 28.738 -0.223 0.000 0.925 43 Q HN 0.747 nan 8.270 nan 0.000 0.414 44 Y N -0.004 120.311 120.300 0.024 0.000 2.089 44 Y HA -0.301 4.249 4.550 -0.000 0.000 0.282 44 Y C 2.614 178.525 175.900 0.018 0.000 1.139 44 Y CA 0.555 58.654 58.100 -0.001 0.000 1.123 44 Y CB -0.462 37.983 38.460 -0.024 0.000 0.980 44 Y HN 0.198 nan 8.280 nan 0.000 0.493 45 A N 0.089 123.039 122.820 0.217 0.000 1.896 45 A HA -0.349 3.971 4.320 -0.000 0.000 0.220 45 A C 2.039 179.728 177.584 0.176 0.000 1.206 45 A CA 2.328 54.454 52.037 0.149 0.000 0.647 45 A CB -1.599 17.474 19.000 0.121 0.000 0.828 45 A HN 0.648 nan 8.150 nan 0.000 0.455 46 Y N 0.501 120.819 120.300 0.031 0.000 2.128 46 Y HA -0.210 4.340 4.550 -0.000 0.000 0.284 46 Y C 2.524 178.434 175.900 0.017 0.000 1.154 46 Y CA 2.070 60.180 58.100 0.015 0.000 1.149 46 Y CB -0.683 37.777 38.460 -0.000 0.000 0.976 46 Y HN 0.377 nan 8.280 nan 0.000 0.505 47 R N 0.173 120.629 120.500 -0.074 0.000 2.070 47 R HA -0.156 4.184 4.340 -0.000 0.000 0.227 47 R C 1.779 178.031 176.300 -0.080 0.000 1.147 47 R CA 2.115 58.109 56.100 -0.176 0.000 0.924 47 R CB -0.577 29.679 30.300 -0.073 0.000 0.827 47 R HN 0.285 nan 8.270 nan 0.000 0.431 48 D N 0.154 120.553 120.400 -0.002 0.000 2.239 48 D HA -0.190 4.450 4.640 -0.000 0.000 0.202 48 D C 1.852 178.134 176.300 -0.030 0.000 0.993 48 D CA 1.023 55.009 54.000 -0.024 0.000 0.874 48 D CB -0.317 40.474 40.800 -0.015 0.000 0.922 48 D HN 0.139 nan 8.370 nan 0.000 0.464 49 R N 0.071 120.578 120.500 0.010 0.000 2.226 49 R HA -0.110 4.230 4.340 -0.000 0.000 0.246 49 R C 1.550 177.854 176.300 0.006 0.000 1.161 49 R CA 1.220 57.340 56.100 0.034 0.000 0.997 49 R CB 0.094 30.460 30.300 0.109 0.000 0.870 49 R HN 0.049 nan 8.270 nan 0.000 0.465 50 R N -1.297 119.182 120.500 -0.034 0.000 2.103 50 R HA 0.190 4.530 4.340 -0.000 0.000 0.212 50 R C 2.069 178.333 176.300 -0.061 0.000 1.107 50 R CA 0.868 56.942 56.100 -0.043 0.000 1.025 50 R CB -0.375 29.880 30.300 -0.074 0.000 0.929 50 R HN 0.214 nan 8.270 nan 0.000 0.456 51 Q N 0.504 120.255 119.800 -0.082 0.000 2.133 51 Q HA -0.264 4.076 4.340 -0.000 0.000 0.208 51 Q C 2.077 177.984 176.000 -0.155 0.000 0.991 51 Q CA 2.081 57.819 55.803 -0.108 0.000 0.867 51 Q CB -0.202 28.469 28.738 -0.112 0.000 0.911 51 Q HN 0.225 nan 8.270 nan 0.000 0.417 52 R N 1.216 121.614 120.500 -0.171 0.000 2.112 52 R HA -0.248 4.092 4.340 -0.000 0.000 0.242 52 R C 1.805 177.981 176.300 -0.207 0.000 1.137 52 R CA 2.238 58.175 56.100 -0.272 0.000 0.944 52 R CB -0.167 30.028 30.300 -0.175 0.000 0.857 52 R HN 0.155 nan 8.270 nan 0.000 0.435 53 K N -0.128 120.232 120.400 -0.067 0.000 2.103 53 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 53 K C 2.408 178.984 176.600 -0.041 0.000 1.048 53 K CA 2.004 58.294 56.287 0.005 0.000 0.930 53 K CB -0.150 32.373 32.500 0.039 0.000 0.716 53 K HN 0.328 nan 8.250 nan 0.000 0.444 54 R N 0.890 121.342 120.500 -0.080 0.000 2.062 54 R HA -0.055 4.285 4.340 -0.000 0.000 0.226 54 R C 2.483 178.698 176.300 -0.142 0.000 1.125 54 R CA 1.150 57.201 56.100 -0.082 0.000 0.966 54 R CB -0.196 30.060 30.300 -0.074 0.000 0.861 54 R HN 0.255 nan 8.270 nan 0.000 0.433 55 Q N 0.381 120.054 119.800 -0.212 0.000 1.948 55 Q HA -0.184 4.156 4.340 -0.000 0.000 0.205 55 Q C 2.039 177.858 176.000 -0.303 0.000 0.992 55 Q CA 1.889 57.530 55.803 -0.270 0.000 0.849 55 Q CB -0.398 28.113 28.738 -0.378 0.000 0.918 55 Q HN 0.316 nan 8.270 nan 0.000 0.421 56 F N 0.677 120.340 119.950 -0.477 0.000 2.147 56 F HA -0.319 4.208 4.527 0.000 0.000 0.301 56 F C 2.819 177.842 175.800 -1.295 0.000 1.084 56 F CA 1.041 58.489 58.000 -0.921 0.000 1.268 56 F CB -0.139 38.262 39.000 -0.998 0.000 1.009 56 F HN 0.150 nan 8.300 nan 0.000 0.486 57 R N 0.796 120.952 120.500 -0.573 0.000 2.064 57 R HA -0.190 4.150 4.340 -0.000 0.000 0.228 57 R C 2.005 178.270 176.300 -0.057 0.000 1.144 57 R CA 1.781 57.797 56.100 -0.140 0.000 0.932 57 R CB -0.526 29.817 30.300 0.070 0.000 0.833 57 R HN 0.266 nan 8.270 nan 0.000 0.429 58 Q N 0.499 120.243 119.800 -0.094 0.000 2.515 58 Q HA -0.119 4.221 4.340 -0.000 0.000 0.215 58 Q C 1.758 177.698 176.000 -0.100 0.000 0.983 58 Q CA 0.671 56.428 55.803 -0.077 0.000 0.905 58 Q CB 0.061 28.750 28.738 -0.081 0.000 0.961 58 Q HN 0.377 nan 8.270 nan 0.000 0.503 59 L N -1.255 119.873 121.223 -0.157 0.000 2.200 59 L HA -0.023 4.317 4.340 -0.000 0.000 0.200 59 L C 1.480 178.318 176.870 -0.054 0.000 1.072 59 L CA 1.068 55.824 54.840 -0.141 0.000 0.787 59 L CB -0.683 41.266 42.059 -0.183 0.000 0.957 59 L HN 0.347 nan 8.230 nan 0.000 0.459 60 W N 1.415 122.708 121.300 -0.012 0.000 2.329 60 W HA -0.205 4.455 4.660 0.000 0.000 0.324 60 W C 2.710 179.165 176.519 -0.107 0.000 1.222 60 W CA 1.214 58.525 57.345 -0.058 0.000 1.270 60 W CB -1.287 28.150 29.460 -0.039 0.000 1.167 60 W HN 0.150 nan 8.180 nan 0.000 0.467 61 I N 0.738 121.375 120.570 0.112 0.000 2.229 61 I HA -0.384 3.786 4.170 -0.000 0.000 0.250 61 I C 2.540 178.512 176.117 -0.240 0.000 1.096 61 I CA 1.799 62.973 61.300 -0.210 0.000 1.358 61 I CB -1.115 36.712 38.000 -0.289 0.000 1.047 61 I HN -0.124 nan 8.210 nan 0.000 0.422 62 A N 1.423 124.175 122.820 -0.112 0.000 1.845 62 A HA -0.228 4.092 4.320 -0.000 0.000 0.215 62 A C 2.414 179.959 177.584 -0.065 0.000 1.195 62 A CA 1.979 53.962 52.037 -0.090 0.000 0.616 62 A CB -0.598 18.366 19.000 -0.061 0.000 0.832 62 A HN 0.403 nan 8.150 nan 0.000 0.443 63 R N -0.342 120.137 120.500 -0.036 0.000 2.062 63 R HA -0.074 4.266 4.340 -0.000 0.000 0.231 63 R C 1.943 178.209 176.300 -0.057 0.000 1.136 63 R CA 1.411 57.484 56.100 -0.046 0.000 0.948 63 R CB -0.758 29.516 30.300 -0.042 0.000 0.845 63 R HN 0.428 nan 8.270 nan 0.000 0.430 64 I N 2.225 122.777 120.570 -0.031 0.000 2.103 64 I HA -0.381 3.789 4.170 -0.000 0.000 0.241 64 I C 2.171 178.357 176.117 0.115 0.000 1.036 64 I CA 1.882 63.208 61.300 0.044 0.000 1.300 64 I CB -1.658 36.447 38.000 0.174 0.000 1.010 64 I HN 0.266 nan 8.210 nan 0.000 0.406 65 N N 1.052 119.793 118.700 0.068 0.000 2.043 65 N HA -0.172 4.568 4.740 -0.000 0.000 0.193 65 N C 1.843 177.398 175.510 0.074 0.000 1.037 65 N CA 2.222 55.354 53.050 0.136 0.000 0.851 65 N CB -0.282 38.221 38.487 0.027 0.000 1.027 65 N HN 0.366 nan 8.380 nan 0.000 0.422 66 A N 0.398 123.227 122.820 0.015 0.000 1.903 66 A HA -0.128 4.192 4.320 -0.000 0.000 0.219 66 A C 2.417 180.009 177.584 0.013 0.000 1.191 66 A CA 2.532 54.572 52.037 0.005 0.000 0.638 66 A CB -1.570 17.419 19.000 -0.018 0.000 0.823 66 A HN 0.543 nan 8.150 nan 0.000 0.451 67 A N -0.295 122.517 122.820 -0.012 0.000 1.851 67 A HA 0.093 4.413 4.320 -0.000 0.000 0.216 67 A C 2.577 180.260 177.584 0.164 0.000 1.195 67 A CA 2.651 54.703 52.037 0.025 0.000 0.622 67 A CB -1.290 17.544 19.000 -0.276 0.000 0.831 67 A HN 1.287 nan 8.150 nan 0.000 0.444 68 A N -0.995 121.884 122.820 0.099 0.000 1.978 68 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 68 A C 2.163 179.736 177.584 -0.019 0.000 1.170 68 A CA 2.112 54.107 52.037 -0.071 0.000 0.636 68 A CB -0.437 18.414 19.000 -0.248 0.000 0.810 68 A HN 0.430 nan 8.150 nan 0.000 0.448 69 R N -0.788 119.731 120.500 0.031 0.000 2.081 69 R HA -0.129 4.211 4.340 -0.000 0.000 0.235 69 R C 2.227 178.536 176.300 0.015 0.000 1.131 69 R CA 1.708 57.825 56.100 0.029 0.000 0.960 69 R CB -0.528 29.793 30.300 0.034 0.000 0.856 69 R HN 0.514 nan 8.270 nan 0.000 0.436 70 Q N 0.173 119.987 119.800 0.023 0.000 2.297 70 Q HA -0.028 4.312 4.340 -0.000 0.000 0.208 70 Q C -0.499 175.499 176.000 -0.002 0.000 0.981 70 Q CA 1.078 56.892 55.803 0.019 0.000 0.876 70 Q CB -0.012 28.750 28.738 0.040 0.000 0.921 70 Q HN 0.276 nan 8.270 nan 0.000 0.446 71 N N -1.940 116.747 118.700 -0.023 0.000 2.525 71 N HA 0.376 5.116 4.740 -0.000 0.000 0.288 71 N C -0.281 175.202 175.510 -0.045 0.000 1.242 71 N CA -0.008 53.008 53.050 -0.055 0.000 0.905 71 N CB 0.434 38.848 38.487 -0.122 0.000 1.258 71 N HN 0.011 nan 8.380 nan 0.000 0.551 72 G N -0.101 108.672 108.800 -0.045 0.000 3.090 72 G HA2 0.364 4.324 3.960 -0.000 0.000 0.259 72 G HA3 0.364 4.324 3.960 -0.000 0.000 0.259 72 G C -0.224 174.662 174.900 -0.023 0.000 0.797 72 G CA 0.532 45.616 45.100 -0.026 0.000 2.032 72 G HN 0.427 nan 8.290 nan 0.000 0.614 73 I N -0.129 120.429 120.570 -0.021 0.000 2.828 73 I HA 0.492 4.662 4.170 -0.000 0.000 0.295 73 I C -0.563 175.575 176.117 0.036 0.000 1.459 73 I CA -0.805 60.496 61.300 0.002 0.000 1.015 73 I CB 2.165 40.145 38.000 -0.035 0.000 1.345 73 I HN 0.124 nan 8.210 nan 0.000 0.449 74 S N 5.511 121.266 115.700 0.091 0.000 2.501 74 S HA 0.360 4.830 4.470 -0.000 0.000 0.301 74 S C 0.888 175.636 174.600 0.246 0.000 1.096 74 S CA -0.364 57.922 58.200 0.143 0.000 1.063 74 S CB 1.010 64.279 63.200 0.116 0.000 1.042 74 S HN 0.829 nan 8.310 nan 0.000 0.494 75 Y N 4.000 124.415 120.300 0.193 0.000 2.096 75 Y HA -0.291 4.259 4.550 -0.000 0.000 0.276 75 Y C 2.251 178.284 175.900 0.221 0.000 1.209 75 Y CA 2.512 60.789 58.100 0.295 0.000 1.137 75 Y CB -1.057 37.523 38.460 0.200 0.000 0.956 75 Y HN 0.790 nan 8.280 nan 0.000 0.506 76 S N 0.286 116.036 115.700 0.084 0.000 2.392 76 S HA -0.294 4.176 4.470 -0.000 0.000 0.225 76 S C 1.828 176.374 174.600 -0.090 0.000 1.041 76 S CA 2.177 60.352 58.200 -0.042 0.000 1.100 76 S CB -0.440 62.796 63.200 0.059 0.000 1.029 76 S HN 0.509 nan 8.310 nan 0.000 0.424 77 K N 0.163 120.568 120.400 0.008 0.000 2.366 77 K HA 0.083 4.403 4.320 -0.000 0.000 0.198 77 K C 1.779 178.412 176.600 0.054 0.000 1.044 77 K CA 0.447 56.742 56.287 0.013 0.000 0.973 77 K CB -0.211 32.311 32.500 0.038 0.000 0.767 77 K HN 0.428 nan 8.250 nan 0.000 0.475 78 F N 1.750 121.650 119.950 -0.083 0.000 2.031 78 F HA -0.270 4.257 4.527 -0.000 0.000 0.295 78 F C 2.154 177.893 175.800 -0.101 0.000 1.133 78 F CA 1.041 59.008 58.000 -0.055 0.000 1.188 78 F CB -0.072 38.936 39.000 0.013 0.000 0.974 78 F HN -0.097 nan 8.300 nan 0.000 0.473 79 I N 1.740 121.950 120.570 -0.600 0.000 2.163 79 I HA -0.368 3.802 4.170 -0.000 0.000 0.243 79 I C 2.147 178.043 176.117 -0.369 0.000 1.085 79 I CA 2.235 63.124 61.300 -0.684 0.000 1.347 79 I CB -1.410 36.172 38.000 -0.698 0.000 1.044 79 I HN 0.513 nan 8.210 nan 0.000 0.408 80 N N 0.539 119.087 118.700 -0.254 0.000 2.184 80 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 80 N C 1.898 177.341 175.510 -0.111 0.000 1.011 80 N CA 1.530 54.493 53.050 -0.145 0.000 0.867 80 N CB -0.214 38.218 38.487 -0.091 0.000 0.993 80 N HN 0.511 nan 8.380 nan 0.000 0.433 81 G N 1.480 110.217 108.800 -0.105 0.000 2.414 81 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.215 81 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.215 81 G C 1.666 176.513 174.900 -0.088 0.000 1.188 81 G CA 0.462 45.529 45.100 -0.055 0.000 0.783 81 G HN 0.251 nan 8.290 nan 0.000 0.537 82 L N 0.413 121.535 121.223 -0.170 0.000 2.187 82 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 82 L C 2.702 179.501 176.870 -0.118 0.000 1.100 82 L CA 1.538 56.284 54.840 -0.157 0.000 0.765 82 L CB -0.345 41.558 42.059 -0.261 0.000 0.904 82 L HN 0.239 nan 8.230 nan 0.000 0.437 83 K N 0.814 121.138 120.400 -0.127 0.000 1.985 83 K HA -0.145 4.175 4.320 -0.000 0.000 0.210 83 K C 1.973 178.536 176.600 -0.062 0.000 1.047 83 K CA 1.351 57.583 56.287 -0.091 0.000 0.932 83 K CB 0.013 32.457 32.500 -0.094 0.000 0.716 83 K HN -0.071 nan 8.250 nan 0.000 0.439 84 K N 0.347 120.714 120.400 -0.055 0.000 2.555 84 K HA 0.048 4.368 4.320 -0.000 0.000 0.193 84 K C 0.099 176.681 176.600 -0.031 0.000 1.032 84 K CA 0.739 57.004 56.287 -0.036 0.000 1.004 84 K CB 0.182 32.664 32.500 -0.029 0.000 0.804 84 K HN 0.260 nan 8.250 nan 0.000 0.496 85 A N 1.618 124.414 122.820 -0.039 0.000 3.245 85 A HA 0.131 4.451 4.320 -0.000 0.000 0.282 85 A C 0.110 177.676 177.584 -0.030 0.000 1.417 85 A CA -0.284 51.735 52.037 -0.030 0.000 1.149 85 A CB -0.121 18.861 19.000 -0.030 0.000 1.155 85 A HN 0.131 nan 8.150 nan 0.000 0.602 86 S N 0.386 116.071 115.700 -0.026 0.000 4.344 86 S HA -0.135 4.335 4.470 -0.000 0.000 0.220 86 S C 1.311 175.895 174.600 -0.026 0.000 0.655 86 S CA 0.751 58.938 58.200 -0.023 0.000 1.293 86 S CB -1.416 61.774 63.200 -0.017 0.000 2.077 86 S HN 1.806 nan 8.310 nan 0.000 0.348 87 V N 2.596 122.491 119.914 -0.031 0.000 0.665 87 V HA -0.362 3.758 4.120 -0.000 0.000 0.092 87 V C 1.030 177.098 176.094 -0.042 0.000 1.146 87 V CA 2.018 64.299 62.300 -0.033 0.000 3.179 87 V CB -1.733 30.075 31.823 -0.024 0.000 0.385 87 V HN 1.282 nan 8.190 nan 0.000 0.368 88 E N 0.055 120.234 120.200 -0.035 0.000 2.246 88 E HA -0.225 4.125 4.350 -0.000 0.000 0.173 88 E C 0.435 177.005 176.600 -0.050 0.000 1.532 88 E CA 0.977 57.355 56.400 -0.037 0.000 0.672 88 E CB -0.960 28.714 29.700 -0.042 0.000 1.078 88 E HN 0.561 nan 8.360 nan 0.000 0.338 89 I N 1.154 121.698 120.570 -0.042 0.000 2.138 89 I HA -0.210 3.960 4.170 -0.000 0.000 0.225 89 I C 1.670 177.753 176.117 -0.057 0.000 1.057 89 I CA 1.717 62.988 61.300 -0.050 0.000 1.343 89 I CB -0.967 37.009 38.000 -0.041 0.000 1.118 89 I HN 0.418 nan 8.210 nan 0.000 0.395 90 D N -0.349 120.020 120.400 -0.051 0.000 3.006 90 D HA -0.225 4.415 4.640 -0.000 0.000 0.208 90 D C 0.500 176.739 176.300 -0.101 0.000 1.116 90 D CA 1.217 55.183 54.000 -0.057 0.000 0.998 90 D CB -0.447 40.338 40.800 -0.024 0.000 1.124 90 D HN 0.332 nan 8.370 nan 0.000 0.413 91 R N -1.904 118.532 120.500 -0.106 0.000 3.619 91 R HA -0.275 4.065 4.340 -0.000 0.000 0.573 91 R C 0.439 176.633 176.300 -0.176 0.000 0.241 91 R CA 1.676 57.687 56.100 -0.149 0.000 1.771 91 R CB -0.350 29.819 30.300 -0.218 0.000 0.954 91 R HN 0.189 nan 8.270 nan 0.000 0.588 92 K N 0.231 120.492 120.400 -0.232 0.000 2.358 92 K HA 0.168 4.488 4.320 -0.000 0.000 0.197 92 K C 1.496 177.751 176.600 -0.575 0.000 1.025 92 K CA 0.543 56.722 56.287 -0.180 0.000 1.104 92 K CB 0.284 32.822 32.500 0.063 0.000 0.855 92 K HN 0.412 nan 8.250 nan 0.000 0.531 93 I N -0.117 119.854 120.570 -0.999 0.000 2.685 93 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 93 I C 1.166 176.853 176.117 -0.715 0.000 1.102 93 I CA 0.408 60.747 61.300 -1.602 0.000 1.442 93 I CB 0.305 37.257 38.000 -1.747 0.000 1.194 93 I HN -0.020 nan 8.210 nan 0.000 0.448 94 L N 1.862 122.820 121.223 -0.443 0.000 2.349 94 L HA -0.133 4.207 4.340 -0.000 0.000 0.220 94 L C 2.760 179.521 176.870 -0.181 0.000 1.130 94 L CA 1.770 56.469 54.840 -0.234 0.000 0.791 94 L CB -2.122 39.848 42.059 -0.149 0.000 0.918 94 L HN 0.395 nan 8.230 nan 0.000 0.444 95 A N 0.277 122.971 122.820 -0.211 0.000 2.234 95 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 95 A C 1.928 179.387 177.584 -0.209 0.000 1.167 95 A CA 1.368 53.325 52.037 -0.134 0.000 0.698 95 A CB -0.746 18.210 19.000 -0.074 0.000 0.779 95 A HN 0.545 nan 8.150 nan 0.000 0.475 96 D N 0.780 121.044 120.400 -0.226 0.000 2.309 96 D HA -0.185 4.455 4.640 -0.000 0.000 0.212 96 D C 1.513 177.691 176.300 -0.203 0.000 0.968 96 D CA 1.231 55.100 54.000 -0.218 0.000 0.882 96 D CB -0.701 39.983 40.800 -0.192 0.000 0.918 96 D HN 0.685 nan 8.370 nan 0.000 0.503 97 I N -2.863 117.635 120.570 -0.119 0.000 2.953 97 I HA -0.053 4.117 4.170 -0.000 0.000 0.271 97 I C 1.799 177.884 176.117 -0.054 0.000 1.286 97 I CA 1.003 62.292 61.300 -0.019 0.000 1.449 97 I CB -0.550 37.484 38.000 0.056 0.000 1.086 97 I HN 0.067 nan 8.210 nan 0.000 0.483 98 A N 0.511 123.165 122.820 -0.276 0.000 2.278 98 A HA 0.344 4.664 4.320 -0.000 0.000 0.212 98 A C 1.928 179.361 177.584 -0.252 0.000 1.213 98 A CA 0.397 52.164 52.037 -0.451 0.000 0.840 98 A CB -0.167 18.110 19.000 -1.205 0.000 0.866 98 A HN 0.349 nan 8.150 nan 0.000 0.489 99 V N -1.892 117.876 119.914 -0.244 0.000 2.854 99 V HA 0.245 4.365 4.120 -0.000 0.000 0.236 99 V C 0.451 176.422 176.094 -0.205 0.000 1.157 99 V CA 0.469 62.575 62.300 -0.323 0.000 1.187 99 V CB -0.288 31.170 31.823 -0.607 0.000 0.949 99 V HN 0.461 nan 8.190 nan 0.000 0.488 100 F N 1.046 120.989 119.950 -0.011 0.000 2.421 100 F HA 0.448 4.975 4.527 -0.000 0.000 0.337 100 F C 0.544 176.356 175.800 0.020 0.000 1.105 100 F CA -0.306 57.697 58.000 0.004 0.000 1.049 100 F CB 1.202 40.201 39.000 -0.002 0.000 1.139 100 F HN 0.175 nan 8.300 nan 0.000 0.479 101 D N 2.291 122.827 120.400 0.227 0.000 2.746 101 D HA -0.220 4.420 4.640 -0.000 0.000 0.241 101 D C 0.977 177.365 176.300 0.146 0.000 1.140 101 D CA 0.582 54.669 54.000 0.145 0.000 0.707 101 D CB -0.551 40.326 40.800 0.127 0.000 1.034 101 D HN 0.708 nan 8.370 nan 0.000 0.423 102 K N -0.318 120.164 120.400 0.137 0.000 2.160 102 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 102 K C 2.055 178.766 176.600 0.184 0.000 1.047 102 K CA 1.623 58.004 56.287 0.157 0.000 0.930 102 K CB 0.067 32.637 32.500 0.116 0.000 0.720 102 K HN 0.321 nan 8.250 nan 0.000 0.450 103 V N 1.341 121.324 119.914 0.115 0.000 2.282 103 V HA -0.234 3.885 4.120 -0.000 0.000 0.249 103 V C 1.368 177.512 176.094 0.084 0.000 1.057 103 V CA 1.458 63.801 62.300 0.072 0.000 1.032 103 V CB -0.907 30.944 31.823 0.048 0.000 0.645 103 V HN 0.403 nan 8.190 nan 0.000 0.447 104 A N -0.777 122.119 122.820 0.126 0.000 2.492 104 A HA 0.310 4.630 4.320 -0.000 0.000 0.236 104 A C 0.987 178.736 177.584 0.274 0.000 1.078 104 A CA 0.473 52.599 52.037 0.148 0.000 0.773 104 A CB -0.459 18.629 19.000 0.147 0.000 1.023 104 A HN 1.165 nan 8.150 nan 0.000 0.504 105 F N -0.152 119.820 119.950 0.037 0.000 2.586 105 F HA -0.355 4.172 4.527 -0.000 0.000 0.638 105 F C 1.320 177.135 175.800 0.025 0.000 0.493 105 F CA 2.885 60.918 58.000 0.056 0.000 0.761 105 F CB -2.058 36.976 39.000 0.058 0.000 1.635 105 F HN 0.580 nan 8.300 nan 0.000 0.259 106 T N 1.102 115.258 114.554 -0.665 0.000 2.737 106 T HA -0.114 4.236 4.350 -0.000 0.000 0.269 106 T C 2.026 176.457 174.700 -0.449 0.000 1.040 106 T CA 2.389 64.048 62.100 -0.735 0.000 1.142 106 T CB -0.811 67.903 68.868 -0.257 0.000 0.861 106 T HN 0.794 nan 8.240 nan 0.000 0.456 107 A N 0.711 123.387 122.820 -0.239 0.000 1.898 107 A HA 0.183 4.503 4.320 -0.000 0.000 0.214 107 A C 2.247 179.764 177.584 -0.112 0.000 1.183 107 A CA 0.703 52.660 52.037 -0.133 0.000 0.622 107 A CB -0.744 18.220 19.000 -0.060 0.000 0.824 107 A HN 0.449 nan 8.150 nan 0.000 0.444 108 L N -0.042 121.129 121.223 -0.087 0.000 2.197 108 L HA -0.239 4.101 4.340 -0.000 0.000 0.215 108 L C 2.463 179.367 176.870 0.056 0.000 1.095 108 L CA 1.157 56.017 54.840 0.033 0.000 0.764 108 L CB -0.436 41.726 42.059 0.172 0.000 0.897 108 L HN 0.292 nan 8.230 nan 0.000 0.436 109 V N -0.875 118.953 119.914 -0.144 0.000 2.261 109 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 109 V C 2.426 178.499 176.094 -0.036 0.000 1.047 109 V CA 1.941 64.159 62.300 -0.138 0.000 1.015 109 V CB -0.500 31.074 31.823 -0.415 0.000 0.642 109 V HN 0.370 nan 8.190 nan 0.000 0.446 110 E N 0.362 120.516 120.200 -0.077 0.000 2.130 110 E HA -0.249 4.101 4.350 -0.000 0.000 0.196 110 E C 2.092 178.688 176.600 -0.006 0.000 0.998 110 E CA 1.372 57.747 56.400 -0.041 0.000 0.806 110 E CB -0.343 29.327 29.700 -0.050 0.000 0.738 110 E HN 0.453 nan 8.360 nan 0.000 0.459 111 K N -0.525 119.878 120.400 0.006 0.000 2.211 111 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 111 K C 1.560 178.178 176.600 0.030 0.000 1.047 111 K CA 1.338 57.635 56.287 0.017 0.000 0.935 111 K CB -0.224 32.291 32.500 0.024 0.000 0.728 111 K HN 0.177 nan 8.250 nan 0.000 0.452 112 A N 0.030 122.889 122.820 0.065 0.000 1.909 112 A HA 0.037 4.357 4.320 -0.000 0.000 0.210 112 A C 1.770 179.390 177.584 0.059 0.000 1.273 112 A CA 0.782 52.866 52.037 0.079 0.000 0.654 112 A CB -0.308 18.805 19.000 0.190 0.000 0.945 112 A HN 0.191 nan 8.150 nan 0.000 0.471 113 K N 0.104 120.539 120.400 0.058 0.000 2.144 113 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 113 K C 2.069 178.677 176.600 0.014 0.000 1.047 113 K CA 1.520 57.824 56.287 0.028 0.000 0.927 113 K CB -0.285 32.214 32.500 -0.001 0.000 0.716 113 K HN 0.471 nan 8.250 nan 0.000 0.454 114 A N 0.776 123.601 122.820 0.009 0.000 1.935 114 A HA 0.087 4.407 4.320 -0.000 0.000 0.214 114 A C 2.276 179.862 177.584 0.004 0.000 1.178 114 A CA 1.166 53.204 52.037 0.002 0.000 0.640 114 A CB -0.408 18.591 19.000 -0.002 0.000 0.825 114 A HN 0.302 nan 8.150 nan 0.000 0.447 115 A N -0.416 122.408 122.820 0.007 0.000 2.024 115 A HA -0.032 4.288 4.320 -0.000 0.000 0.220 115 A C 1.441 179.025 177.584 -0.000 0.000 1.164 115 A CA 1.276 53.313 52.037 0.001 0.000 0.643 115 A CB -0.492 18.508 19.000 -0.001 0.000 0.806 115 A HN 0.372 nan 8.150 nan 0.000 0.451 116 L N -0.756 120.470 121.223 0.006 0.000 2.798 116 L HA 0.366 4.706 4.340 -0.000 0.000 0.254 116 L C 0.797 177.668 176.870 0.002 0.000 1.176 116 L CA 0.888 55.730 54.840 0.004 0.000 0.991 116 L CB -1.444 40.622 42.059 0.012 0.000 1.225 116 L HN 0.476 nan 8.230 nan 0.000 0.420 117 A N 0.000 122.820 122.820 -0.000 0.000 2.254 117 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 117 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 117 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 117 A HN 0.000 nan 8.150 nan 0.000 0.486