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 2rd4_1_A DATA FIRST_RESID 1 DATA SEQUENCE NTYQFKNMIQ cTVPKXRSWW DFADYGcYcG RGGSGTPIDD LDRccQVHDN DATA SEQUENCE cYNSAREQGG cRPKQKTYSY EcKAGTLScS GSNNScAATV cDcDRLAAIc DATA SEQUENCE FAGAPYNDNN YNIDLKARcQ 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.462 175.510 -0.081 0.000 1.280 1 N CA 0.000 52.996 53.050 -0.090 0.000 0.885 1 N CB 0.000 38.423 38.487 -0.107 0.000 1.341 2 T N -3.760 110.689 114.554 -0.175 0.000 2.929 2 T HA -0.134 4.217 4.350 0.001 0.000 0.271 2 T C 0.925 175.438 174.700 -0.311 0.000 1.085 2 T CA 1.231 63.236 62.100 -0.158 0.000 1.125 2 T CB -0.644 68.104 68.868 -0.200 0.000 0.874 2 T HN 0.468 nan 8.240 nan 0.000 0.494 3 Y N 1.968 122.175 120.300 -0.154 0.000 2.293 3 Y HA 0.048 4.599 4.550 0.001 0.000 0.291 3 Y C 2.871 178.663 175.900 -0.181 0.000 1.137 3 Y CA 0.572 58.552 58.100 -0.201 0.000 1.202 3 Y CB -0.718 37.664 38.460 -0.131 0.000 0.990 3 Y HN 0.352 nan 8.280 nan 0.000 0.537 4 Q N -1.349 118.430 119.800 -0.036 0.000 2.062 4 Q HA -0.140 4.201 4.340 0.001 0.000 0.196 4 Q C 2.046 177.947 176.000 -0.166 0.000 0.967 4 Q CA 1.253 56.944 55.803 -0.186 0.000 0.832 4 Q CB -0.483 27.967 28.738 -0.480 0.000 0.899 4 Q HN 0.442 nan 8.270 nan 0.000 0.442 5 F N 2.519 122.363 119.950 -0.177 0.000 2.202 5 F HA -0.180 4.348 4.527 0.000 0.000 0.301 5 F C 2.063 177.786 175.800 -0.128 0.000 1.082 5 F CA 1.452 59.393 58.000 -0.098 0.000 1.313 5 F CB -0.157 38.863 39.000 0.033 0.000 1.024 5 F HN -0.105 nan 8.300 nan 0.000 0.495 6 K N -0.117 120.070 120.400 -0.356 0.000 2.288 6 K HA -0.142 4.178 4.320 0.001 0.000 0.201 6 K C 1.784 178.255 176.600 -0.215 0.000 1.048 6 K CA 1.297 57.274 56.287 -0.516 0.000 0.956 6 K CB -0.298 31.709 32.500 -0.821 0.000 0.746 6 K HN 0.239 nan 8.250 nan 0.000 0.461 7 N N 0.390 119.020 118.700 -0.118 0.000 2.333 7 N HA -0.004 4.736 4.740 0.001 0.000 0.178 7 N C 1.704 177.247 175.510 0.055 0.000 1.018 7 N CA 0.846 53.907 53.050 0.017 0.000 0.882 7 N CB 0.056 38.632 38.487 0.148 0.000 0.984 7 N HN 0.289 nan 8.380 nan 0.000 0.434 8 M N 0.477 120.068 119.600 -0.015 0.000 2.175 8 M HA -0.063 4.418 4.480 0.001 0.000 0.264 8 M C 1.963 178.272 176.300 0.016 0.000 1.063 8 M CA 1.163 56.486 55.300 0.037 0.000 1.119 8 M CB -0.145 32.478 32.600 0.037 0.000 1.377 8 M HN 0.074 nan 8.290 nan 0.000 0.415 9 I N -0.188 120.347 120.570 -0.059 0.000 2.163 9 I HA -0.299 3.871 4.170 0.001 0.000 0.240 9 I C 2.319 178.484 176.117 0.080 0.000 1.081 9 I CA 1.408 62.699 61.300 -0.015 0.000 1.353 9 I CB -0.610 37.377 38.000 -0.022 0.000 1.054 9 I HN 0.347 nan 8.210 nan 0.000 0.407 10 Q N -0.340 119.510 119.800 0.083 0.000 2.308 10 Q HA -0.274 4.066 4.340 0.001 0.000 0.209 10 Q C 2.418 178.472 176.000 0.091 0.000 0.985 10 Q CA 1.726 57.590 55.803 0.102 0.000 0.881 10 Q CB -0.293 28.494 28.738 0.081 0.000 0.917 10 Q HN 0.662 nan 8.270 nan 0.000 0.443 11 c N -0.338 118.314 118.600 0.086 0.000 2.519 11 c HA -0.004 4.566 4.570 0.001 0.000 0.281 11 c C 2.794 176.929 174.090 0.074 0.000 1.331 11 c CA 1.262 57.642 56.329 0.085 0.000 1.725 11 c CB -0.719 41.857 42.510 0.111 0.000 2.079 11 c HN 0.673 nan 8.230 nan 0.000 0.496 12 T N -1.988 112.608 114.554 0.069 0.000 3.057 12 T HA 0.165 4.515 4.350 0.001 0.000 0.254 12 T C 0.576 175.323 174.700 0.080 0.000 1.094 12 T CA 0.762 62.899 62.100 0.061 0.000 1.088 12 T CB -0.045 68.845 68.868 0.038 0.000 0.934 12 T HN 0.263 nan 8.240 nan 0.000 0.497 13 V N 3.223 123.201 119.914 0.107 0.000 2.575 13 V HA 0.292 4.412 4.120 0.001 0.000 0.281 13 V C -1.679 174.497 176.094 0.137 0.000 1.087 13 V CA -1.443 60.944 62.300 0.146 0.000 1.193 13 V CB 1.061 33.027 31.823 0.239 0.000 1.426 13 V HN 0.198 nan 8.190 nan 0.000 0.623 14 P HA -0.181 nan 4.420 nan 0.000 0.222 14 P C 0.643 177.981 177.300 0.063 0.000 1.142 14 P CA 1.097 64.244 63.100 0.079 0.000 0.788 14 P CB 0.378 32.114 31.700 0.060 0.000 0.767 18 S N 2.039 117.744 115.700 0.007 0.000 2.568 18 S HA -0.005 4.465 4.470 0.001 0.000 0.282 18 S C 1.221 175.927 174.600 0.176 0.000 1.338 18 S CA -0.379 57.906 58.200 0.141 0.000 1.045 18 S CB 0.406 63.712 63.200 0.176 0.000 0.873 18 S HN 0.752 nan 8.310 nan 0.000 0.516 19 W N 4.752 126.101 121.300 0.081 0.000 2.425 19 W HA -0.102 4.558 4.660 0.000 0.000 0.277 19 W C 0.812 177.355 176.519 0.040 0.000 1.231 19 W CA 0.625 58.006 57.345 0.060 0.000 1.248 19 W CB -0.887 28.515 29.460 -0.097 0.000 1.117 19 W HN 0.882 nan 8.180 nan 0.000 0.568 20 W N 1.849 123.004 121.300 -0.242 0.000 2.350 20 W HA -0.195 4.465 4.660 -0.000 0.000 0.289 20 W C 1.947 178.334 176.519 -0.220 0.000 1.215 20 W CA 1.739 58.904 57.345 -0.299 0.000 1.236 20 W CB -0.925 28.518 29.460 -0.028 0.000 1.130 20 W HN -0.130 nan 8.180 nan 0.000 0.541 21 D N -0.917 119.418 120.400 -0.108 0.000 2.271 21 D HA -0.173 4.467 4.640 0.001 0.000 0.207 21 D C 1.324 177.468 176.300 -0.260 0.000 0.983 21 D CA 1.312 55.139 54.000 -0.290 0.000 0.878 21 D CB -0.513 39.880 40.800 -0.679 0.000 0.920 21 D HN 0.159 nan 8.370 nan 0.000 0.479 22 F N -0.824 119.063 119.950 -0.104 0.000 2.706 22 F HA 0.415 4.942 4.527 -0.000 0.000 0.308 22 F C 1.987 177.579 175.800 -0.345 0.000 1.095 22 F CA -0.341 57.483 58.000 -0.293 0.000 1.244 22 F CB -0.063 38.635 39.000 -0.504 0.000 1.063 22 F HN -0.127 nan 8.300 nan 0.000 0.582 23 A N -0.911 121.730 122.820 -0.297 0.000 2.206 23 A HA -0.000 4.320 4.320 0.001 0.000 0.211 23 A C 0.723 178.275 177.584 -0.054 0.000 1.158 23 A CA 1.451 53.296 52.037 -0.320 0.000 0.761 23 A CB -0.270 18.453 19.000 -0.461 0.000 0.801 23 A HN 0.210 nan 8.150 nan 0.000 0.473 24 D N -2.291 118.114 120.400 0.007 0.000 3.118 24 D HA 0.156 4.797 4.640 0.001 0.000 0.352 24 D C -1.220 174.980 176.300 -0.167 0.000 1.498 24 D CA -0.377 53.554 54.000 -0.116 0.000 0.759 24 D CB -0.206 40.447 40.800 -0.244 0.000 1.251 24 D HN 0.194 nan 8.370 nan 0.000 0.504 25 Y N 0.814 121.042 120.300 -0.119 0.000 2.331 25 Y HA 0.551 5.102 4.550 0.000 0.000 0.338 25 Y C 0.919 176.763 175.900 -0.094 0.000 0.992 25 Y CA 0.742 58.783 58.100 -0.097 0.000 1.121 25 Y CB 1.022 39.430 38.460 -0.086 0.000 1.184 25 Y HN 0.249 nan 8.280 nan 0.000 0.469 26 G N 3.053 111.707 108.800 -0.243 0.000 2.601 26 G HA2 -0.298 3.662 3.960 0.001 0.000 0.252 26 G HA3 -0.298 3.662 3.960 0.001 0.000 0.252 26 G C 0.612 175.472 174.900 -0.067 0.000 1.294 26 G CA -0.176 44.856 45.100 -0.114 0.000 0.912 26 G HN 0.884 nan 8.290 nan 0.000 0.574 27 c N -1.122 117.452 118.600 -0.043 0.000 2.634 27 c HA 0.370 4.940 4.570 0.001 0.000 0.268 27 c C 1.991 175.843 174.090 -0.397 0.000 1.322 27 c CA 1.389 57.585 56.329 -0.223 0.000 1.737 27 c CB -1.163 41.172 42.510 -0.292 0.000 1.976 27 c HN 0.497 nan 8.230 nan 0.000 0.547 28 Y N -1.939 118.389 120.300 0.046 0.000 2.467 28 Y HA 0.136 4.686 4.550 0.001 0.000 0.259 28 Y C 2.233 178.180 175.900 0.078 0.000 1.084 28 Y CA 0.032 58.166 58.100 0.056 0.000 1.275 28 Y CB -0.415 38.082 38.460 0.061 0.000 1.208 28 Y HN 0.155 nan 8.280 nan 0.000 0.511 29 c N 0.654 119.383 118.600 0.215 0.000 2.503 29 c HA 0.337 4.908 4.570 0.001 0.000 0.285 29 c C 1.819 175.977 174.090 0.114 0.000 1.473 29 c CA 1.067 57.499 56.329 0.171 0.000 1.708 29 c CB -1.690 40.890 42.510 0.118 0.000 1.638 29 c HN 0.813 nan 8.230 nan 0.000 0.585 30 G N -0.582 108.268 108.800 0.084 0.000 3.353 30 G HA2 0.179 4.139 3.960 0.001 0.000 0.127 30 G HA3 0.179 4.139 3.960 0.001 0.000 0.127 30 G C -0.596 174.323 174.900 0.031 0.000 1.167 30 G CA -0.554 44.579 45.100 0.056 0.000 1.459 30 G HN 0.104 nan 8.290 nan 0.000 0.702 31 R N 1.138 121.634 120.500 -0.008 0.000 2.500 31 R HA 0.553 4.893 4.340 0.001 0.000 0.275 31 R C 1.093 177.347 176.300 -0.078 0.000 1.051 31 R CA 0.679 56.762 56.100 -0.029 0.000 1.088 31 R CB 0.925 31.203 30.300 -0.036 0.000 1.063 31 R HN 1.462 nan 8.270 nan 0.000 0.511 32 G N 0.455 109.203 108.800 -0.086 0.000 3.400 32 G HA2 -0.319 3.642 3.960 0.001 0.000 0.209 32 G HA3 -0.319 3.642 3.960 0.001 0.000 0.209 32 G C 0.663 175.451 174.900 -0.188 0.000 1.411 32 G CA 0.329 45.342 45.100 -0.145 0.000 0.917 32 G HN 1.106 nan 8.290 nan 0.000 0.570 33 G N -0.067 108.580 108.800 -0.254 0.000 2.422 33 G HA2 0.265 4.225 3.960 0.001 0.000 0.301 33 G HA3 0.265 4.225 3.960 0.001 0.000 0.301 33 G C 0.551 175.308 174.900 -0.238 0.000 0.981 33 G CA 2.107 47.075 45.100 -0.219 0.000 0.994 33 G HN 2.697 nan 8.290 nan 0.000 0.514 34 S N -2.155 113.203 115.700 -0.571 0.000 2.580 34 S HA 0.909 5.379 4.470 0.001 0.000 0.281 34 S C 0.190 174.666 174.600 -0.206 0.000 1.129 34 S CA 0.464 58.546 58.200 -0.197 0.000 0.862 34 S CB 1.848 65.012 63.200 -0.061 0.000 1.090 34 S HN 2.585 nan 8.310 nan 0.000 0.451 35 G N 1.113 109.955 108.800 0.069 0.000 2.342 35 G HA2 0.219 4.179 3.960 0.001 0.000 0.220 35 G HA3 0.219 4.179 3.960 0.001 0.000 0.220 35 G C -0.688 174.345 174.900 0.222 0.000 1.243 35 G CA -0.287 44.857 45.100 0.073 0.000 1.083 35 G HN 1.428 nan 8.290 nan 0.000 0.500 36 T N 3.218 117.863 114.554 0.152 0.000 2.767 36 T HA 0.605 4.956 4.350 0.001 0.000 0.284 36 T C -2.374 172.445 174.700 0.199 0.000 0.973 36 T CA -0.520 61.678 62.100 0.163 0.000 0.996 36 T CB 1.573 70.489 68.868 0.081 0.000 0.927 36 T HN 0.462 nan 8.240 nan 0.000 0.456 37 P HA 0.047 nan 4.420 nan 0.000 0.260 37 P C 1.245 178.620 177.300 0.126 0.000 1.185 37 P CA -0.008 63.222 63.100 0.217 0.000 0.763 37 P CB 0.130 31.894 31.700 0.108 0.000 0.776 38 I N 0.584 121.221 120.570 0.111 0.000 2.361 38 I HA -0.085 4.085 4.170 0.001 0.000 0.251 38 I C 0.389 176.543 176.117 0.062 0.000 1.133 38 I CA 1.138 62.469 61.300 0.052 0.000 1.413 38 I CB -0.432 37.562 38.000 -0.009 0.000 1.073 38 I HN 0.238 nan 8.210 nan 0.000 0.424 39 D N -1.095 119.366 120.400 0.101 0.000 2.779 39 D HA 0.087 4.727 4.640 0.001 0.000 0.331 39 D C -0.007 176.349 176.300 0.093 0.000 1.331 39 D CA -0.565 53.491 54.000 0.094 0.000 0.866 39 D CB 0.460 41.322 40.800 0.103 0.000 1.409 39 D HN -0.198 nan 8.370 nan 0.000 0.486 40 D N -0.833 119.611 120.400 0.072 0.000 2.203 40 D HA -0.128 4.512 4.640 0.001 0.000 0.199 40 D C 1.658 177.991 176.300 0.054 0.000 0.997 40 D CA 1.117 55.151 54.000 0.057 0.000 0.863 40 D CB 0.052 40.882 40.800 0.051 0.000 0.928 40 D HN 0.309 nan 8.370 nan 0.000 0.458 41 L N 0.077 121.323 121.223 0.038 0.000 2.162 41 L HA -0.011 4.329 4.340 0.001 0.000 0.205 41 L C 1.532 178.394 176.870 -0.013 0.000 1.086 41 L CA 1.610 56.415 54.840 -0.059 0.000 0.778 41 L CB -0.496 41.370 42.059 -0.323 0.000 0.928 41 L HN -0.166 nan 8.230 nan 0.000 0.446 42 D N -0.315 120.159 120.400 0.123 0.000 2.218 42 D HA -0.227 4.413 4.640 0.001 0.000 0.204 42 D C 2.341 178.729 176.300 0.147 0.000 0.976 42 D CA 0.929 55.053 54.000 0.206 0.000 0.853 42 D CB 0.019 40.982 40.800 0.272 0.000 0.939 42 D HN 0.305 nan 8.370 nan 0.000 0.481 43 R N -0.742 119.809 120.500 0.085 0.000 2.148 43 R HA -0.041 4.300 4.340 0.001 0.000 0.227 43 R C 2.182 178.497 176.300 0.025 0.000 1.103 43 R CA 1.010 57.118 56.100 0.015 0.000 0.983 43 R CB -0.287 30.021 30.300 0.013 0.000 0.874 43 R HN 0.231 nan 8.270 nan 0.000 0.451 44 c N -0.614 118.045 118.600 0.098 0.000 2.429 44 c HA -0.108 4.462 4.570 0.001 0.000 0.277 44 c C 2.774 176.985 174.090 0.202 0.000 1.262 44 c CA 0.395 56.818 56.329 0.156 0.000 1.733 44 c CB -0.818 41.893 42.510 0.335 0.000 2.010 44 c HN 0.666 nan 8.230 nan 0.000 0.483 45 c N -0.238 118.527 118.600 0.275 0.000 2.440 45 c HA -0.132 4.439 4.570 0.001 0.000 0.278 45 c C 2.759 176.936 174.090 0.145 0.000 1.295 45 c CA 0.971 57.480 56.329 0.299 0.000 1.738 45 c CB -1.571 41.122 42.510 0.305 0.000 1.987 45 c HN 0.685 nan 8.230 nan 0.000 0.492 46 Q N 0.799 120.583 119.800 -0.027 0.000 2.124 46 Q HA -0.165 4.175 4.340 0.001 0.000 0.202 46 Q C 2.079 177.972 176.000 -0.179 0.000 0.977 46 Q CA 1.740 57.336 55.803 -0.344 0.000 0.850 46 Q CB 0.030 28.298 28.738 -0.782 0.000 0.901 46 Q HN 0.553 nan 8.270 nan 0.000 0.429 47 V N 0.200 120.060 119.914 -0.090 0.000 2.667 47 V HA -0.221 3.899 4.120 0.001 0.000 0.252 47 V C 2.244 178.322 176.094 -0.027 0.000 1.065 47 V CA 1.921 64.185 62.300 -0.060 0.000 1.083 47 V CB -0.787 31.012 31.823 -0.040 0.000 0.692 47 V HN 0.529 nan 8.190 nan 0.000 0.468 48 H N 0.017 119.006 119.070 -0.135 0.000 2.363 48 H HA -0.154 4.403 4.556 0.001 0.000 0.301 48 H C 2.077 177.249 175.328 -0.261 0.000 1.074 48 H CA 1.617 57.524 56.048 -0.235 0.000 1.354 48 H CB 0.301 29.902 29.762 -0.267 0.000 1.397 48 H HN 0.390 nan 8.280 nan 0.000 0.516 49 D N 0.287 120.569 120.400 -0.196 0.000 2.097 49 D HA -0.144 4.496 4.640 0.001 0.000 0.195 49 D C 1.959 178.203 176.300 -0.094 0.000 0.989 49 D CA 0.797 54.695 54.000 -0.170 0.000 0.827 49 D CB -0.341 40.459 40.800 -0.000 0.000 0.966 49 D HN 0.396 nan 8.370 nan 0.000 0.456 50 N N 0.254 118.911 118.700 -0.071 0.000 2.069 50 N HA -0.156 4.584 4.740 0.001 0.000 0.191 50 N C 2.006 177.503 175.510 -0.022 0.000 1.031 50 N CA 0.637 53.663 53.050 -0.040 0.000 0.852 50 N CB -1.056 37.401 38.487 -0.050 0.000 1.018 50 N HN 0.227 nan 8.380 nan 0.000 0.423 51 c N 0.552 119.132 118.600 -0.033 0.000 2.403 51 c HA -0.153 4.417 4.570 0.001 0.000 0.279 51 c C 2.421 176.566 174.090 0.092 0.000 1.269 51 c CA 0.457 56.792 56.329 0.009 0.000 1.774 51 c CB -1.422 41.094 42.510 0.011 0.000 1.993 51 c HN 0.356 nan 8.230 nan 0.000 0.496 52 Y N 1.299 121.472 120.300 -0.212 0.000 2.337 52 Y HA 0.011 4.561 4.550 -0.000 0.000 0.293 52 Y C 2.402 178.232 175.900 -0.117 0.000 1.123 52 Y CA 1.179 59.160 58.100 -0.197 0.000 1.201 52 Y CB -0.772 37.535 38.460 -0.255 0.000 1.011 52 Y HN 0.429 nan 8.280 nan 0.000 0.545 53 N N -0.686 118.052 118.700 0.062 0.000 2.171 53 N HA -0.126 4.615 4.740 0.001 0.000 0.184 53 N C 1.989 177.494 175.510 -0.007 0.000 1.021 53 N CA 1.413 54.474 53.050 0.019 0.000 0.854 53 N CB -0.474 38.023 38.487 0.017 0.000 0.994 53 N HN 0.137 nan 8.380 nan 0.000 0.426 54 S N 0.985 116.679 115.700 -0.011 0.000 2.356 54 S HA -0.056 4.415 4.470 0.001 0.000 0.223 54 S C 2.067 176.642 174.600 -0.042 0.000 1.032 54 S CA 1.168 59.354 58.200 -0.024 0.000 1.005 54 S CB -0.334 62.852 63.200 -0.023 0.000 0.867 54 S HN 0.501 nan 8.310 nan 0.000 0.449 55 A N 1.337 124.120 122.820 -0.062 0.000 2.070 55 A HA -0.025 4.295 4.320 0.001 0.000 0.220 55 A C 2.008 179.529 177.584 -0.105 0.000 1.159 55 A CA 0.999 52.974 52.037 -0.103 0.000 0.656 55 A CB -0.389 18.505 19.000 -0.176 0.000 0.800 55 A HN 0.369 nan 8.150 nan 0.000 0.453 56 R N -0.411 120.037 120.500 -0.087 0.000 2.316 56 R HA -0.034 4.306 4.340 0.001 0.000 0.202 56 R C 1.471 177.742 176.300 -0.047 0.000 1.029 56 R CA 0.842 56.900 56.100 -0.071 0.000 1.018 56 R CB -0.094 30.178 30.300 -0.045 0.000 0.888 56 R HN 0.680 nan 8.270 nan 0.000 0.471 57 E N 0.223 120.398 120.200 -0.042 0.000 2.152 57 E HA -0.121 4.229 4.350 0.001 0.000 0.192 57 E C 0.008 176.589 176.600 -0.031 0.000 0.983 57 E CA 0.581 56.963 56.400 -0.031 0.000 0.818 57 E CB 0.199 29.883 29.700 -0.027 0.000 0.758 57 E HN 0.270 nan 8.360 nan 0.000 0.467 58 Q N 0.444 120.221 119.800 -0.039 0.000 2.297 58 Q HA 0.205 4.546 4.340 0.001 0.000 0.267 58 Q C 0.031 176.012 176.000 -0.032 0.000 1.006 58 Q CA -0.179 55.603 55.803 -0.034 0.000 0.896 58 Q CB 1.312 30.026 28.738 -0.039 0.000 1.186 58 Q HN 0.130 nan 8.270 nan 0.000 0.392 59 G N 1.423 110.209 108.800 -0.024 0.000 2.178 59 G HA2 0.242 4.202 3.960 0.001 0.000 0.244 59 G HA3 0.242 4.202 3.960 0.001 0.000 0.244 59 G C 1.023 175.910 174.900 -0.022 0.000 1.213 59 G CA 0.150 45.237 45.100 -0.020 0.000 0.912 59 G HN 0.917 nan 8.290 nan 0.000 0.474 60 G N 0.847 109.634 108.800 -0.022 0.000 2.304 60 G HA2 -0.336 3.625 3.960 0.001 0.000 0.252 60 G HA3 -0.336 3.625 3.960 0.001 0.000 0.252 60 G C 1.148 176.029 174.900 -0.031 0.000 1.014 60 G CA 0.685 45.773 45.100 -0.021 0.000 0.619 60 G HN 1.543 nan 8.290 nan 0.000 0.525 61 c N 3.277 121.852 118.600 -0.041 0.000 2.677 61 c HA 0.564 5.135 4.570 0.001 0.000 0.398 61 c C 1.121 175.163 174.090 -0.081 0.000 1.378 61 c CA -0.139 56.153 56.329 -0.062 0.000 1.543 61 c CB -1.399 41.067 42.510 -0.073 0.000 2.356 61 c HN 0.378 nan 8.230 nan 0.000 0.609 62 R N 6.171 126.622 120.500 -0.082 0.000 2.363 62 R HA 0.220 4.560 4.340 0.001 0.000 0.297 62 R C -1.868 174.350 176.300 -0.137 0.000 1.208 62 R CA -1.316 54.729 56.100 -0.091 0.000 1.121 62 R CB 1.009 31.280 30.300 -0.049 0.000 1.124 62 R HN 0.477 nan 8.270 nan 0.000 0.561 63 P HA -0.320 nan 4.420 nan 0.000 0.222 63 P C 0.759 177.918 177.300 -0.235 0.000 1.159 63 P CA 1.489 64.300 63.100 -0.482 0.000 0.920 63 P CB 0.298 31.319 31.700 -1.132 0.000 0.793 64 K N -0.995 119.354 120.400 -0.084 0.000 2.211 64 K HA -0.087 4.233 4.320 0.001 0.000 0.203 64 K C 1.637 178.211 176.600 -0.043 0.000 1.050 64 K CA 1.164 57.460 56.287 0.016 0.000 0.945 64 K CB -0.338 32.190 32.500 0.047 0.000 0.732 64 K HN 0.391 nan 8.250 nan 0.000 0.451 65 Q N 0.443 120.214 119.800 -0.048 0.000 2.217 65 Q HA 0.079 4.420 4.340 0.001 0.000 0.217 65 Q C 0.088 176.073 176.000 -0.025 0.000 0.844 65 Q CA -0.022 55.759 55.803 -0.037 0.000 0.957 65 Q CB 0.464 29.189 28.738 -0.020 0.000 1.127 65 Q HN -0.046 nan 8.270 nan 0.000 0.503 66 K N 1.993 122.377 120.400 -0.028 0.000 2.276 66 K HA 0.212 4.533 4.320 0.001 0.000 0.285 66 K C -0.740 175.869 176.600 0.015 0.000 1.062 66 K CA 0.183 56.470 56.287 -0.001 0.000 0.918 66 K CB 0.884 33.382 32.500 -0.003 0.000 1.055 66 K HN -0.227 nan 8.250 nan 0.000 0.477 67 T N 5.318 119.866 114.554 -0.010 0.000 2.845 67 T HA 0.374 4.725 4.350 0.001 0.000 0.288 67 T C -0.669 174.021 174.700 -0.016 0.000 0.980 67 T CA -0.184 61.859 62.100 -0.094 0.000 1.071 67 T CB 0.082 68.918 68.868 -0.053 0.000 0.941 67 T HN 0.536 nan 8.240 nan 0.000 0.487 68 Y N -0.741 119.600 120.300 0.067 0.000 2.773 68 Y HA 0.790 5.340 4.550 0.000 0.000 0.323 68 Y C -0.298 175.686 175.900 0.140 0.000 1.183 68 Y CA -1.744 56.401 58.100 0.075 0.000 1.144 68 Y CB 0.693 39.182 38.460 0.048 0.000 1.340 68 Y HN 0.379 nan 8.280 nan 0.000 0.531 69 S N 1.393 117.333 115.700 0.399 0.000 2.520 69 S HA 0.462 4.932 4.470 0.001 0.000 0.324 69 S C -1.476 173.349 174.600 0.374 0.000 1.069 69 S CA -0.696 57.667 58.200 0.271 0.000 1.121 69 S CB -0.624 62.658 63.200 0.137 0.000 0.971 69 S HN 0.634 nan 8.310 nan 0.000 0.463 70 Y N 0.029 120.451 120.300 0.202 0.000 2.602 70 Y HA 0.820 5.371 4.550 0.001 0.000 0.342 70 Y C -0.610 175.349 175.900 0.099 0.000 1.029 70 Y CA -1.469 56.741 58.100 0.182 0.000 1.080 70 Y CB 1.165 39.803 38.460 0.297 0.000 1.284 70 Y HN 0.480 nan 8.280 nan 0.000 0.485 71 E N 1.311 121.477 120.200 -0.055 0.000 2.290 71 E HA 0.447 4.798 4.350 0.001 0.000 0.274 71 E C -1.984 174.621 176.600 0.009 0.000 0.889 71 E CA -0.769 55.538 56.400 -0.155 0.000 0.760 71 E CB 2.071 31.730 29.700 -0.068 0.000 1.206 71 E HN 1.017 nan 8.360 nan 0.000 0.419 72 c N 6.153 124.748 118.600 -0.008 0.000 2.293 72 c HA 0.665 5.236 4.570 0.001 0.000 0.323 72 c C -1.131 172.979 174.090 0.034 0.000 1.240 72 c CA -0.528 55.850 56.329 0.082 0.000 1.497 72 c CB -0.107 42.501 42.510 0.163 0.000 2.171 72 c HN 0.456 nan 8.230 nan 0.000 0.465 73 K N 4.323 124.743 120.400 0.033 0.000 2.578 73 K HA 0.591 4.911 4.320 0.001 0.000 0.250 73 K C 0.396 177.011 176.600 0.025 0.000 0.955 73 K CA 0.596 56.895 56.287 0.020 0.000 0.825 73 K CB 1.510 34.015 32.500 0.008 0.000 1.151 73 K HN 1.535 nan 8.250 nan 0.000 0.432 74 A N 2.085 124.920 122.820 0.025 0.000 3.829 74 A HA -0.210 4.111 4.320 0.001 0.000 0.264 74 A C 1.031 178.634 177.584 0.031 0.000 0.998 74 A CA 2.294 54.346 52.037 0.025 0.000 1.270 74 A CB -1.881 17.131 19.000 0.020 0.000 1.063 74 A HN 1.516 nan 8.150 nan 0.000 0.879 75 G N -2.760 106.063 108.800 0.039 0.000 2.205 75 G HA2 0.263 4.224 3.960 0.001 0.000 0.180 75 G HA3 0.263 4.224 3.960 0.001 0.000 0.180 75 G C 0.886 175.810 174.900 0.041 0.000 1.004 75 G CA 1.169 46.294 45.100 0.042 0.000 0.670 75 G HN 2.638 nan 8.290 nan 0.000 0.496 76 T N 0.845 115.422 114.554 0.039 0.000 2.753 76 T HA 0.718 5.069 4.350 0.001 0.000 0.297 76 T C 0.515 175.247 174.700 0.053 0.000 0.981 76 T CA -0.686 61.436 62.100 0.037 0.000 0.956 76 T CB 0.934 69.819 68.868 0.027 0.000 0.936 76 T HN 0.398 nan 8.240 nan 0.000 0.463 77 L N 3.361 124.621 121.223 0.061 0.000 2.439 77 L HA 0.696 5.036 4.340 0.001 0.000 0.259 77 L C 0.217 177.135 176.870 0.079 0.000 1.129 77 L CA -0.822 54.077 54.840 0.098 0.000 0.803 77 L CB 1.527 43.644 42.059 0.097 0.000 1.161 77 L HN 0.759 nan 8.230 nan 0.000 0.462 78 S N -0.385 115.382 115.700 0.111 0.000 2.582 78 S HA 0.223 4.693 4.470 0.001 0.000 0.287 78 S C -1.174 173.493 174.600 0.112 0.000 1.146 78 S CA -0.742 57.504 58.200 0.078 0.000 0.941 78 S CB 1.253 64.484 63.200 0.051 0.000 1.115 78 S HN 0.508 nan 8.310 nan 0.000 0.458 79 c N 3.024 121.667 118.600 0.072 0.000 2.325 79 c HA 0.645 5.216 4.570 0.001 0.000 0.347 79 c C 1.242 175.369 174.090 0.061 0.000 1.263 79 c CA -0.497 55.881 56.329 0.081 0.000 1.806 79 c CB -0.027 42.476 42.510 -0.012 0.000 2.405 79 c HN 0.887 nan 8.230 nan 0.000 0.537 80 S N 1.805 117.553 115.700 0.080 0.000 2.592 80 S HA 0.335 4.806 4.470 0.001 0.000 0.271 80 S C 1.231 175.854 174.600 0.037 0.000 1.326 80 S CA -0.211 58.018 58.200 0.048 0.000 1.024 80 S CB 0.905 64.131 63.200 0.044 0.000 0.921 80 S HN 1.004 nan 8.310 nan 0.000 0.527 81 G N 0.873 109.686 108.800 0.022 0.000 3.318 81 G HA2 0.106 4.066 3.960 0.001 0.000 0.230 81 G HA3 0.106 4.066 3.960 0.001 0.000 0.230 81 G C 0.629 175.540 174.900 0.018 0.000 1.317 81 G CA -0.233 44.876 45.100 0.015 0.000 1.197 81 G HN 0.578 nan 8.290 nan 0.000 0.514 82 S N 0.225 115.943 115.700 0.029 0.000 2.502 82 S HA 0.054 4.524 4.470 0.001 0.000 0.228 82 S C 1.080 175.701 174.600 0.036 0.000 1.061 82 S CA -0.545 57.673 58.200 0.030 0.000 0.935 82 S CB 0.110 63.330 63.200 0.033 0.000 0.809 82 S HN 0.473 nan 8.310 nan 0.000 0.510 83 N N 4.255 122.987 118.700 0.052 0.000 2.292 83 N HA -0.013 4.727 4.740 0.001 0.000 0.242 83 N C -0.089 175.438 175.510 0.028 0.000 1.243 83 N CA 0.397 53.482 53.050 0.058 0.000 0.851 83 N CB 0.069 38.600 38.487 0.073 0.000 1.093 83 N HN 0.525 nan 8.380 nan 0.000 0.450 84 N N -1.170 117.544 118.700 0.024 0.000 2.418 84 N HA 0.081 4.822 4.740 0.001 0.000 0.283 84 N C 0.992 176.499 175.510 -0.004 0.000 1.267 84 N CA -0.545 52.510 53.050 0.008 0.000 0.975 84 N CB -0.024 38.468 38.487 0.007 0.000 1.167 84 N HN 0.376 nan 8.380 nan 0.000 0.581 85 S N -0.924 114.769 115.700 -0.012 0.000 2.389 85 S HA -0.299 4.171 4.470 0.001 0.000 0.229 85 S C 2.003 176.582 174.600 -0.034 0.000 1.048 85 S CA 1.722 59.909 58.200 -0.023 0.000 1.117 85 S CB -0.994 62.193 63.200 -0.022 0.000 1.020 85 S HN 0.675 nan 8.310 nan 0.000 0.430 86 c N 1.532 120.112 118.600 -0.033 0.000 2.418 86 c HA 0.053 4.624 4.570 0.001 0.000 0.280 86 c C 3.056 177.117 174.090 -0.050 0.000 1.223 86 c CA 1.506 57.805 56.329 -0.050 0.000 1.736 86 c CB -1.872 40.612 42.510 -0.043 0.000 2.056 86 c HN 0.716 nan 8.230 nan 0.000 0.459 87 A N 0.510 123.327 122.820 -0.006 0.000 1.927 87 A HA -0.079 4.241 4.320 0.001 0.000 0.220 87 A C 2.456 180.023 177.584 -0.027 0.000 1.185 87 A CA 2.857 54.921 52.037 0.044 0.000 0.639 87 A CB -1.279 17.778 19.000 0.096 0.000 0.820 87 A HN 1.077 nan 8.150 nan 0.000 0.451 88 A N -1.726 121.071 122.820 -0.038 0.000 2.015 88 A HA 0.007 4.327 4.320 0.001 0.000 0.219 88 A C 2.255 179.771 177.584 -0.113 0.000 1.163 88 A CA 2.135 54.132 52.037 -0.066 0.000 0.646 88 A CB -0.823 18.154 19.000 -0.038 0.000 0.806 88 A HN 0.456 nan 8.150 nan 0.000 0.448 89 T N -0.913 113.574 114.554 -0.111 0.000 2.852 89 T HA -0.029 4.321 4.350 0.001 0.000 0.256 89 T C 1.864 176.461 174.700 -0.173 0.000 1.038 89 T CA 1.227 63.254 62.100 -0.122 0.000 1.141 89 T CB -0.294 68.514 68.868 -0.100 0.000 0.869 89 T HN 0.100 nan 8.240 nan 0.000 0.439 90 V N 1.133 120.918 119.914 -0.214 0.000 2.392 90 V HA -0.209 3.911 4.120 0.001 0.000 0.249 90 V C 2.775 178.634 176.094 -0.391 0.000 1.059 90 V CA 1.450 63.578 62.300 -0.287 0.000 1.051 90 V CB -0.652 31.013 31.823 -0.263 0.000 0.658 90 V HN 0.680 nan 8.190 nan 0.000 0.455 91 c N 0.275 118.508 118.600 -0.612 0.000 2.462 91 c HA -0.175 4.395 4.570 0.001 0.000 0.278 91 c C 2.612 176.420 174.090 -0.470 0.000 1.253 91 c CA 1.605 57.332 56.329 -1.003 0.000 1.713 91 c CB -0.994 40.973 42.510 -0.904 0.000 2.049 91 c HN 0.696 nan 8.230 nan 0.000 0.477 92 D N -0.641 119.592 120.400 -0.278 0.000 2.221 92 D HA -0.131 4.509 4.640 0.001 0.000 0.204 92 D C 2.133 178.352 176.300 -0.136 0.000 0.982 92 D CA 1.436 55.337 54.000 -0.165 0.000 0.857 92 D CB -0.185 40.547 40.800 -0.113 0.000 0.934 92 D HN 0.608 nan 8.370 nan 0.000 0.475 93 c N 0.213 118.744 118.600 -0.115 0.000 2.462 93 c HA -0.082 4.488 4.570 0.001 0.000 0.278 93 c C 2.233 176.275 174.090 -0.081 0.000 1.253 93 c CA 0.550 56.873 56.329 -0.010 0.000 1.713 93 c CB -0.777 41.824 42.510 0.152 0.000 2.049 93 c HN 0.411 nan 8.230 nan 0.000 0.477 94 D N 0.257 120.549 120.400 -0.180 0.000 2.097 94 D HA -0.134 4.506 4.640 0.001 0.000 0.195 94 D C 2.249 178.404 176.300 -0.242 0.000 0.989 94 D CA 0.994 54.736 54.000 -0.430 0.000 0.827 94 D CB -0.577 40.065 40.800 -0.262 0.000 0.966 94 D HN 0.452 nan 8.370 nan 0.000 0.456 95 R N 0.506 120.906 120.500 -0.166 0.000 2.112 95 R HA -0.154 4.186 4.340 0.001 0.000 0.242 95 R C 2.386 178.605 176.300 -0.136 0.000 1.137 95 R CA 1.253 57.289 56.100 -0.106 0.000 0.944 95 R CB -0.512 29.738 30.300 -0.085 0.000 0.857 95 R HN 0.191 nan 8.270 nan 0.000 0.435 96 L N 0.105 121.238 121.223 -0.150 0.000 2.191 96 L HA -0.102 4.238 4.340 0.001 0.000 0.212 96 L C 2.672 179.397 176.870 -0.242 0.000 1.103 96 L CA 1.120 55.871 54.840 -0.149 0.000 0.769 96 L CB -0.398 41.596 42.059 -0.109 0.000 0.908 96 L HN 0.363 nan 8.230 nan 0.000 0.438 97 A N -0.042 122.546 122.820 -0.386 0.000 1.898 97 A HA -0.029 4.292 4.320 0.001 0.000 0.214 97 A C 2.574 179.608 177.584 -0.918 0.000 1.183 97 A CA 1.267 52.874 52.037 -0.717 0.000 0.622 97 A CB -0.635 17.719 19.000 -1.075 0.000 0.824 97 A HN 0.333 nan 8.150 nan 0.000 0.444 98 A N 0.254 122.768 122.820 -0.508 0.000 1.917 98 A HA -0.150 4.171 4.320 0.001 0.000 0.219 98 A C 2.128 179.581 177.584 -0.219 0.000 1.182 98 A CA 1.690 53.527 52.037 -0.334 0.000 0.633 98 A CB -0.659 18.285 19.000 -0.093 0.000 0.819 98 A HN 0.510 nan 8.150 nan 0.000 0.448 99 I N -1.246 119.227 120.570 -0.162 0.000 2.113 99 I HA -0.306 3.865 4.170 0.001 0.000 0.238 99 I C 2.682 178.765 176.117 -0.056 0.000 1.070 99 I CA 1.301 62.556 61.300 -0.076 0.000 1.332 99 I CB -0.699 37.264 38.000 -0.060 0.000 1.044 99 I HN 0.522 nan 8.210 nan 0.000 0.402 100 c N 1.127 119.668 118.600 -0.099 0.000 2.375 100 c HA -0.274 4.296 4.570 0.001 0.000 0.274 100 c C 2.861 177.024 174.090 0.120 0.000 1.190 100 c CA 1.085 57.404 56.329 -0.016 0.000 1.775 100 c CB -1.184 41.291 42.510 -0.058 0.000 2.067 100 c HN 0.448 nan 8.230 nan 0.000 0.463 101 F N 1.373 121.222 119.950 -0.168 0.000 2.161 101 F HA -0.047 4.480 4.527 0.000 0.000 0.300 101 F C 2.566 178.302 175.800 -0.108 0.000 1.089 101 F CA 1.227 59.069 58.000 -0.263 0.000 1.282 101 F CB -1.639 37.003 39.000 -0.596 0.000 1.010 101 F HN 0.342 nan 8.300 nan 0.000 0.485 102 A N -0.499 122.397 122.820 0.127 0.000 2.119 102 A HA 0.156 4.476 4.320 0.001 0.000 0.217 102 A C 2.401 180.039 177.584 0.090 0.000 1.153 102 A CA 1.413 53.513 52.037 0.105 0.000 0.692 102 A CB -1.078 17.963 19.000 0.068 0.000 0.799 102 A HN 0.365 nan 8.150 nan 0.000 0.458 103 G N -1.632 107.216 108.800 0.079 0.000 3.159 103 G HA2 0.460 4.420 3.960 0.001 0.000 0.232 103 G HA3 0.460 4.420 3.960 0.001 0.000 0.232 103 G C 0.398 175.340 174.900 0.070 0.000 1.116 103 G CA 0.681 45.820 45.100 0.064 0.000 0.767 103 G HN 0.695 nan 8.290 nan 0.000 0.547 104 A N 1.057 123.928 122.820 0.085 0.000 2.292 104 A HA 0.760 5.080 4.320 0.001 0.000 0.319 104 A C -2.403 175.235 177.584 0.089 0.000 1.206 104 A CA -1.275 50.806 52.037 0.073 0.000 0.835 104 A CB 0.911 19.946 19.000 0.059 0.000 1.164 104 A HN 0.094 nan 8.150 nan 0.000 0.505 105 P HA 0.099 nan 4.420 nan 0.000 0.268 105 P C -1.152 176.238 177.300 0.149 0.000 1.208 105 P CA 0.461 63.633 63.100 0.119 0.000 0.777 105 P CB 0.160 31.919 31.700 0.098 0.000 0.875 106 Y N 2.202 122.547 120.300 0.074 0.000 2.341 106 Y HA 0.407 4.957 4.550 0.001 0.000 0.338 106 Y C -0.340 175.655 175.900 0.159 0.000 0.965 106 Y CA -0.760 57.398 58.100 0.098 0.000 1.108 106 Y CB 0.972 39.442 38.460 0.017 0.000 1.180 106 Y HN 0.251 nan 8.280 nan 0.000 0.458 107 N N 4.451 123.347 118.700 0.327 0.000 2.446 107 N HA 0.137 4.877 4.740 0.001 0.000 0.265 107 N C -0.207 175.461 175.510 0.263 0.000 0.975 107 N CA -0.167 53.034 53.050 0.252 0.000 0.928 107 N CB 1.477 40.026 38.487 0.102 0.000 1.160 107 N HN 0.796 nan 8.380 nan 0.000 0.495 108 D N 1.349 121.918 120.400 0.282 0.000 2.144 108 D HA -0.081 4.559 4.640 0.001 0.000 0.199 108 D C 1.186 177.548 176.300 0.103 0.000 0.984 108 D CA 1.024 55.160 54.000 0.228 0.000 0.834 108 D CB 0.232 41.097 40.800 0.108 0.000 0.955 108 D HN 0.486 nan 8.370 nan 0.000 0.465 109 N N 0.608 119.332 118.700 0.040 0.000 2.430 109 N HA -0.096 4.644 4.740 0.001 0.000 0.186 109 N C 0.442 175.895 175.510 -0.095 0.000 1.032 109 N CA 0.627 53.668 53.050 -0.014 0.000 0.893 109 N CB -0.099 38.379 38.487 -0.015 0.000 0.957 109 N HN 0.157 nan 8.380 nan 0.000 0.442 110 N N -0.336 118.235 118.700 -0.215 0.000 2.279 110 N HA -0.020 4.721 4.740 0.001 0.000 0.226 110 N C -0.869 174.250 175.510 -0.651 0.000 1.126 110 N CA -0.113 52.649 53.050 -0.479 0.000 0.846 110 N CB -0.033 38.029 38.487 -0.708 0.000 1.050 110 N HN 0.256 nan 8.380 nan 0.000 0.502 111 Y N 1.493 121.555 120.300 -0.396 0.000 2.330 111 Y HA 0.288 4.840 4.550 0.002 0.000 0.336 111 Y C 0.575 176.392 175.900 -0.138 0.000 1.036 111 Y CA -0.966 56.995 58.100 -0.232 0.000 1.125 111 Y CB 0.650 39.104 38.460 -0.010 0.000 1.194 111 Y HN 0.114 nan 8.280 nan 0.000 0.469 112 N N 3.990 122.246 118.700 -0.739 0.000 2.714 112 N HA -0.243 4.497 4.740 0.001 0.000 0.253 112 N C -0.904 174.450 175.510 -0.260 0.000 1.024 112 N CA 1.185 53.916 53.050 -0.531 0.000 0.726 112 N CB -1.364 36.784 38.487 -0.565 0.000 0.908 112 N HN 0.777 nan 8.380 nan 0.000 0.542 113 I N -3.445 116.986 120.570 -0.232 0.000 3.021 113 I HA 0.327 4.497 4.170 0.001 0.000 0.303 113 I C 0.718 176.757 176.117 -0.129 0.000 1.044 113 I CA -0.623 60.581 61.300 -0.159 0.000 1.266 113 I CB 0.523 38.425 38.000 -0.162 0.000 1.447 113 I HN 0.012 nan 8.210 nan 0.000 0.593 114 D N 3.680 124.022 120.400 -0.097 0.000 2.441 114 D HA 0.108 4.748 4.640 0.001 0.000 0.243 114 D C 1.173 177.424 176.300 -0.081 0.000 1.257 114 D CA 0.216 54.168 54.000 -0.079 0.000 1.027 114 D CB 0.251 41.014 40.800 -0.060 0.000 1.084 114 D HN 0.632 nan 8.370 nan 0.000 0.514 115 L N 2.912 124.080 121.223 -0.091 0.000 2.021 115 L HA -0.248 4.092 4.340 0.001 0.000 0.215 115 L C 2.462 179.287 176.870 -0.075 0.000 1.074 115 L CA 1.413 56.197 54.840 -0.093 0.000 0.760 115 L CB -0.368 41.633 42.059 -0.096 0.000 0.889 115 L HN 0.374 nan 8.230 nan 0.000 0.433 116 K N 0.145 120.509 120.400 -0.060 0.000 2.152 116 K HA -0.167 4.154 4.320 0.001 0.000 0.206 116 K C 1.707 178.282 176.600 -0.042 0.000 1.048 116 K CA 1.439 57.697 56.287 -0.048 0.000 0.933 116 K CB 0.008 32.485 32.500 -0.039 0.000 0.721 116 K HN 0.323 nan 8.250 nan 0.000 0.447 117 A N 0.027 122.821 122.820 -0.044 0.000 2.348 117 A HA 0.197 4.517 4.320 0.001 0.000 0.224 117 A C 1.305 178.866 177.584 -0.039 0.000 1.227 117 A CA -0.208 51.806 52.037 -0.037 0.000 0.885 117 A CB 0.289 19.268 19.000 -0.034 0.000 0.933 117 A HN 0.183 nan 8.150 nan 0.000 0.506 118 R N -1.778 118.692 120.500 -0.050 0.000 2.531 118 R HA 0.178 4.518 4.340 0.001 0.000 0.316 118 R C -0.394 175.874 176.300 -0.052 0.000 0.955 118 R CA 0.296 56.366 56.100 -0.050 0.000 1.120 118 R CB 0.533 30.797 30.300 -0.061 0.000 1.361 118 R HN 0.431 nan 8.270 nan 0.000 0.534 119 c N 1.034 119.597 118.600 -0.061 0.000 2.969 119 c HA 0.346 4.916 4.570 0.001 0.000 0.260 119 c C 0.606 174.664 174.090 -0.054 0.000 1.618 119 c CA -0.592 55.694 56.329 -0.073 0.000 1.774 119 c CB -0.367 42.065 42.510 -0.130 0.000 3.063 119 c HN 0.315 nan 8.230 nan 0.000 0.506 120 Q N 0.000 119.780 119.800 -0.033 0.000 2.315 120 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 120 Q CA 0.000 55.790 55.803 -0.022 0.000 1.022 120 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481