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 2v1s_1_C DATA FIRST_RESID 58 DATA SEQUENCE SDLKDAEAVQ KFFLEEIQLG EELLAQGDYE KGVDHLTNAI AVCGQPQQLL DATA SEQUENCE QVLQQTLPPP VFQMLLTKL 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 58 S HA 0.000 nan 4.470 nan 0.000 0.000 58 S C 0.000 174.599 174.600 -0.002 0.000 0.000 58 S CA 0.000 58.198 58.200 -0.003 0.000 0.000 58 S CB 0.000 63.198 63.200 -0.004 0.000 0.000 59 D N 0.629 121.028 120.400 -0.002 0.000 2.896 59 D HA 0.487 5.127 4.640 0.000 0.000 0.241 59 D C 0.521 176.822 176.300 0.001 0.000 1.188 59 D CA -0.471 53.528 54.000 -0.000 0.000 0.879 59 D CB 2.308 43.108 40.800 -0.001 0.000 1.553 59 D HN 0.103 nan 8.370 nan 0.000 0.515 60 L N 1.527 122.752 121.223 0.002 0.000 2.046 60 L HA -0.167 4.173 4.340 0.000 0.000 0.208 60 L C 2.328 179.202 176.870 0.008 0.000 1.077 60 L CA 1.395 56.238 54.840 0.004 0.000 0.747 60 L CB -0.028 42.034 42.059 0.005 0.000 0.896 60 L HN 0.274 nan 8.230 nan 0.000 0.432 61 K N -0.289 120.116 120.400 0.007 0.000 2.009 61 K HA -0.206 4.114 4.320 0.000 0.000 0.210 61 K C 1.791 178.398 176.600 0.012 0.000 1.049 61 K CA 1.798 58.091 56.287 0.010 0.000 0.929 61 K CB -0.174 32.331 32.500 0.007 0.000 0.714 61 K HN 0.241 nan 8.250 nan 0.000 0.440 62 D N 0.349 120.752 120.400 0.007 0.000 2.092 62 D HA -0.168 4.472 4.640 0.000 0.000 0.193 62 D C 1.868 178.175 176.300 0.012 0.000 0.994 62 D CA 1.533 55.536 54.000 0.005 0.000 0.828 62 D CB -0.389 40.410 40.800 -0.002 0.000 0.963 62 D HN 0.226 nan 8.370 nan 0.000 0.450 63 A N 1.217 124.043 122.820 0.010 0.000 1.873 63 A HA -0.265 4.055 4.320 0.000 0.000 0.218 63 A C 2.075 179.674 177.584 0.025 0.000 1.193 63 A CA 1.948 53.991 52.037 0.011 0.000 0.629 63 A CB -0.736 18.266 19.000 0.003 0.000 0.826 63 A HN 0.271 nan 8.150 nan 0.000 0.447 64 E N -0.582 119.634 120.200 0.027 0.000 2.153 64 E HA -0.091 4.259 4.350 0.000 0.000 0.194 64 E C 2.281 178.916 176.600 0.060 0.000 0.988 64 E CA 0.817 57.240 56.400 0.038 0.000 0.811 64 E CB -0.256 29.462 29.700 0.030 0.000 0.746 64 E HN 0.650 nan 8.360 nan 0.000 0.466 65 A N 0.892 123.746 122.820 0.055 0.000 1.872 65 A HA -0.102 4.218 4.320 0.000 0.000 0.214 65 A C 2.495 180.152 177.584 0.121 0.000 1.187 65 A CA 0.884 52.964 52.037 0.073 0.000 0.614 65 A CB -0.547 18.476 19.000 0.037 0.000 0.826 65 A HN 0.095 nan 8.150 nan 0.000 0.442 66 V N 0.090 120.063 119.914 0.100 0.000 2.295 66 V HA -0.339 3.781 4.120 0.000 0.000 0.246 66 V C 2.665 178.892 176.094 0.222 0.000 1.049 66 V CA 2.347 64.739 62.300 0.154 0.000 1.024 66 V CB -1.010 30.863 31.823 0.083 0.000 0.648 66 V HN 0.641 nan 8.190 nan 0.000 0.447 67 Q N -0.119 119.763 119.800 0.138 0.000 2.061 67 Q HA -0.280 4.060 4.340 0.000 0.000 0.204 67 Q C 2.374 178.498 176.000 0.207 0.000 0.984 67 Q CA 2.166 58.053 55.803 0.140 0.000 0.846 67 Q CB -0.313 28.467 28.738 0.069 0.000 0.902 67 Q HN 0.600 nan 8.270 nan 0.000 0.421 68 K N 0.338 120.838 120.400 0.167 0.000 2.009 68 K HA -0.222 4.098 4.320 0.000 0.000 0.210 68 K C 1.911 178.622 176.600 0.185 0.000 1.049 68 K CA 1.558 57.934 56.287 0.150 0.000 0.929 68 K CB -0.305 32.269 32.500 0.124 0.000 0.714 68 K HN 0.159 nan 8.250 nan 0.000 0.440 69 F N 0.695 120.704 119.950 0.099 0.000 2.095 69 F HA -0.240 4.287 4.527 0.000 0.000 0.298 69 F C 1.988 177.860 175.800 0.121 0.000 1.104 69 F CA 1.737 59.794 58.000 0.095 0.000 1.232 69 F CB -0.422 38.634 39.000 0.093 0.000 0.987 69 F HN 0.144 nan 8.300 nan 0.000 0.475 70 F N 0.414 120.397 119.950 0.056 0.000 2.069 70 F HA -0.238 4.289 4.527 0.000 0.000 0.298 70 F C 2.005 177.744 175.800 -0.101 0.000 1.113 70 F CA 1.906 59.887 58.000 -0.031 0.000 1.214 70 F CB -0.753 38.285 39.000 0.064 0.000 0.978 70 F HN 0.069 nan 8.300 nan 0.000 0.474 71 L N 0.797 122.040 121.223 0.034 0.000 2.056 71 L HA -0.128 4.212 4.340 0.000 0.000 0.207 71 L C 2.246 179.005 176.870 -0.185 0.000 1.078 71 L CA 1.804 56.593 54.840 -0.084 0.000 0.749 71 L CB -1.003 41.105 42.059 0.082 0.000 0.901 71 L HN 0.231 nan 8.230 nan 0.000 0.433 72 E N -0.686 119.418 120.200 -0.161 0.000 2.070 72 E HA -0.247 4.103 4.350 0.000 0.000 0.197 72 E C 2.016 178.432 176.600 -0.307 0.000 1.004 72 E CA 1.517 57.797 56.400 -0.200 0.000 0.805 72 E CB 0.003 29.603 29.700 -0.167 0.000 0.744 72 E HN 0.465 nan 8.360 nan 0.000 0.451 73 E N 0.326 120.257 120.200 -0.447 0.000 2.072 73 E HA -0.160 4.191 4.350 0.000 0.000 0.191 73 E C 2.142 178.548 176.600 -0.325 0.000 0.985 73 E CA 0.548 56.699 56.400 -0.415 0.000 0.801 73 E CB -0.139 29.235 29.700 -0.543 0.000 0.750 73 E HN 0.278 nan 8.360 nan 0.000 0.452 74 I N 1.471 121.792 120.570 -0.414 0.000 2.163 74 I HA -0.284 3.886 4.170 0.000 0.000 0.243 74 I C 2.351 178.341 176.117 -0.212 0.000 1.085 74 I CA 1.465 62.563 61.300 -0.336 0.000 1.347 74 I CB -1.130 36.612 38.000 -0.430 0.000 1.044 74 I HN 0.193 nan 8.210 nan 0.000 0.408 75 Q N -0.275 119.403 119.800 -0.204 0.000 2.119 75 Q HA -0.196 4.144 4.340 0.000 0.000 0.201 75 Q C 2.257 178.158 176.000 -0.164 0.000 0.972 75 Q CA 1.100 56.814 55.803 -0.149 0.000 0.847 75 Q CB -0.194 28.471 28.738 -0.122 0.000 0.903 75 Q HN 0.324 nan 8.270 nan 0.000 0.433 76 L N 0.379 121.461 121.223 -0.235 0.000 2.027 76 L HA -0.014 4.326 4.340 0.000 0.000 0.206 76 L C 2.090 178.808 176.870 -0.254 0.000 1.074 76 L CA 2.166 56.818 54.840 -0.315 0.000 0.745 76 L CB -1.030 40.691 42.059 -0.563 0.000 0.898 76 L HN 0.161 nan 8.230 nan 0.000 0.433 77 G N -1.063 107.630 108.800 -0.178 0.000 2.446 77 G HA2 -0.354 3.606 3.960 0.000 0.000 0.217 77 G HA3 -0.354 3.606 3.960 0.000 0.000 0.217 77 G C 1.481 176.358 174.900 -0.038 0.000 1.168 77 G CA 0.868 45.943 45.100 -0.041 0.000 0.771 77 G HN 0.549 nan 8.290 nan 0.000 0.551 78 E N 0.448 120.611 120.200 -0.062 0.000 2.038 78 E HA -0.196 4.154 4.350 0.000 0.000 0.195 78 E C 2.354 178.930 176.600 -0.040 0.000 1.000 78 E CA 1.516 57.892 56.400 -0.040 0.000 0.803 78 E CB -0.159 29.510 29.700 -0.052 0.000 0.750 78 E HN 0.614 nan 8.360 nan 0.000 0.448 79 E N 0.231 120.392 120.200 -0.066 0.000 2.077 79 E HA -0.183 4.167 4.350 0.000 0.000 0.193 79 E C 2.205 178.768 176.600 -0.062 0.000 0.989 79 E CA 0.940 57.301 56.400 -0.065 0.000 0.800 79 E CB -0.018 29.633 29.700 -0.082 0.000 0.746 79 E HN 0.292 nan 8.360 nan 0.000 0.452 80 L N 0.538 121.723 121.223 -0.064 0.000 2.056 80 L HA -0.162 4.178 4.340 0.000 0.000 0.207 80 L C 2.396 179.223 176.870 -0.070 0.000 1.078 80 L CA 1.297 56.104 54.840 -0.055 0.000 0.749 80 L CB -0.781 41.269 42.059 -0.015 0.000 0.901 80 L HN 0.279 nan 8.230 nan 0.000 0.433 81 L N -0.292 120.915 121.223 -0.027 0.000 2.046 81 L HA -0.195 4.145 4.340 0.000 0.000 0.208 81 L C 2.817 179.662 176.870 -0.042 0.000 1.077 81 L CA 1.250 56.091 54.840 0.002 0.000 0.747 81 L CB -0.691 41.425 42.059 0.094 0.000 0.896 81 L HN 0.227 nan 8.230 nan 0.000 0.432 82 A N 0.085 122.886 122.820 -0.031 0.000 1.972 82 A HA -0.235 4.085 4.320 0.000 0.000 0.219 82 A C 2.188 179.732 177.584 -0.067 0.000 1.169 82 A CA 1.664 53.682 52.037 -0.032 0.000 0.635 82 A CB -0.497 18.489 19.000 -0.024 0.000 0.810 82 A HN 0.639 nan 8.150 nan 0.000 0.446 83 Q N -1.267 118.477 119.800 -0.093 0.000 2.360 83 Q HA 0.340 4.680 4.340 0.000 0.000 0.202 83 Q C 0.903 176.800 176.000 -0.171 0.000 0.915 83 Q CA 0.853 56.594 55.803 -0.103 0.000 0.943 83 Q CB -0.223 28.467 28.738 -0.080 0.000 1.064 83 Q HN 0.923 nan 8.270 nan 0.000 0.511 84 G N 1.249 109.875 108.800 -0.290 0.000 2.157 84 G HA2 -0.182 3.778 3.960 0.000 0.000 0.248 84 G HA3 -0.182 3.778 3.960 0.000 0.000 0.248 84 G C -0.670 173.834 174.900 -0.661 0.000 0.979 84 G CA 0.112 44.867 45.100 -0.575 0.000 0.650 84 G HN 0.468 nan 8.290 nan 0.000 0.529 85 D N 0.336 120.511 120.400 -0.375 0.000 2.517 85 D HA 0.420 5.060 4.640 0.000 0.000 0.220 85 D C 1.219 177.434 176.300 -0.141 0.000 1.158 85 D CA -0.378 53.494 54.000 -0.213 0.000 0.992 85 D CB -0.188 40.557 40.800 -0.092 0.000 1.058 85 D HN 0.484 nan 8.370 nan 0.000 0.516 86 Y N 0.636 120.942 120.300 0.010 0.000 2.163 86 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 86 Y C 2.461 178.365 175.900 0.006 0.000 1.136 86 Y CA 0.726 58.832 58.100 0.009 0.000 1.147 86 Y CB 0.200 38.664 38.460 0.006 0.000 0.987 86 Y HN 0.271 nan 8.280 nan 0.000 0.509 87 E N 0.945 121.240 120.200 0.157 0.000 2.077 87 E HA -0.225 4.125 4.350 0.000 0.000 0.193 87 E C 1.880 178.508 176.600 0.046 0.000 0.989 87 E CA 1.293 57.740 56.400 0.078 0.000 0.800 87 E CB 0.002 29.733 29.700 0.052 0.000 0.746 87 E HN 0.434 nan 8.360 nan 0.000 0.452 88 K N -0.321 120.106 120.400 0.044 0.000 2.025 88 K HA -0.074 4.246 4.320 0.000 0.000 0.207 88 K C 2.184 178.852 176.600 0.113 0.000 1.049 88 K CA 1.027 57.345 56.287 0.051 0.000 0.933 88 K CB -0.326 32.213 32.500 0.064 0.000 0.714 88 K HN 0.199 nan 8.250 nan 0.000 0.438 89 G N 1.119 109.981 108.800 0.103 0.000 2.480 89 G HA2 -0.258 3.702 3.960 0.000 0.000 0.216 89 G HA3 -0.258 3.702 3.960 0.000 0.000 0.216 89 G C 1.574 176.531 174.900 0.096 0.000 1.200 89 G CA 0.930 46.095 45.100 0.109 0.000 0.782 89 G HN 0.114 nan 8.290 nan 0.000 0.554 90 V N 1.037 120.999 119.914 0.079 0.000 2.469 90 V HA -0.191 3.929 4.120 0.000 0.000 0.251 90 V C 2.574 178.673 176.094 0.008 0.000 1.064 90 V CA 2.160 64.485 62.300 0.042 0.000 1.066 90 V CB -0.359 31.483 31.823 0.031 0.000 0.667 90 V HN 0.341 nan 8.190 nan 0.000 0.461 91 D N -1.095 119.296 120.400 -0.015 0.000 2.104 91 D HA -0.186 4.454 4.640 0.000 0.000 0.194 91 D C 2.092 178.310 176.300 -0.137 0.000 0.994 91 D CA 1.425 55.368 54.000 -0.095 0.000 0.830 91 D CB -0.125 40.575 40.800 -0.167 0.000 0.959 91 D HN 0.535 nan 8.370 nan 0.000 0.452 92 H N 0.209 119.260 119.070 -0.033 0.000 2.357 92 H HA -0.005 4.551 4.556 0.000 0.000 0.301 92 H C 2.498 177.766 175.328 -0.100 0.000 1.082 92 H CA 0.487 56.491 56.048 -0.074 0.000 1.342 92 H CB -0.086 29.616 29.762 -0.101 0.000 1.389 92 H HN 0.197 nan 8.280 nan 0.000 0.511 93 L N 0.214 121.458 121.223 0.037 0.000 2.079 93 L HA -0.173 4.167 4.340 0.000 0.000 0.210 93 L C 2.547 179.412 176.870 -0.007 0.000 1.081 93 L CA 1.385 56.214 54.840 -0.018 0.000 0.752 93 L CB -0.689 41.372 42.059 0.003 0.000 0.896 93 L HN 0.224 nan 8.230 nan 0.000 0.433 94 T N -0.477 114.079 114.554 0.003 0.000 2.746 94 T HA -0.146 4.204 4.350 0.000 0.000 0.267 94 T C 1.702 176.432 174.700 0.050 0.000 1.039 94 T CA 1.409 63.518 62.100 0.015 0.000 1.142 94 T CB -0.243 68.623 68.868 -0.003 0.000 0.866 94 T HN 0.295 nan 8.240 nan 0.000 0.444 95 N N 1.340 120.072 118.700 0.053 0.000 2.166 95 N HA 0.001 4.741 4.740 0.000 0.000 0.186 95 N C 2.048 177.668 175.510 0.183 0.000 1.019 95 N CA 1.276 54.413 53.050 0.145 0.000 0.856 95 N CB -0.586 37.998 38.487 0.162 0.000 0.993 95 N HN 0.440 nan 8.380 nan 0.000 0.426 96 A N 0.968 123.811 122.820 0.038 0.000 1.873 96 A HA -0.048 4.272 4.320 0.000 0.000 0.215 96 A C 2.315 180.057 177.584 0.263 0.000 1.186 96 A CA 0.936 52.985 52.037 0.021 0.000 0.616 96 A CB -0.684 18.093 19.000 -0.371 0.000 0.823 96 A HN 0.220 nan 8.150 nan 0.000 0.442 97 I N -0.070 120.601 120.570 0.169 0.000 2.226 97 I HA -0.278 3.892 4.170 0.000 0.000 0.245 97 I C 2.907 179.123 176.117 0.164 0.000 1.100 97 I CA 1.012 62.421 61.300 0.181 0.000 1.374 97 I CB -0.301 37.763 38.000 0.107 0.000 1.057 97 I HN 0.348 nan 8.210 nan 0.000 0.413 98 A N 0.537 123.446 122.820 0.147 0.000 2.024 98 A HA -0.160 4.160 4.320 0.000 0.000 0.220 98 A C 2.228 179.898 177.584 0.143 0.000 1.164 98 A CA 1.976 54.089 52.037 0.126 0.000 0.643 98 A CB -0.891 18.178 19.000 0.115 0.000 0.806 98 A HN 0.418 nan 8.150 nan 0.000 0.451 99 V N -4.037 116.008 119.914 0.218 0.000 3.649 99 V HA 0.185 4.305 4.120 0.000 0.000 0.275 99 V C 0.917 177.087 176.094 0.126 0.000 1.281 99 V CA -0.036 62.380 62.300 0.193 0.000 1.143 99 V CB -1.504 30.496 31.823 0.295 0.000 0.892 99 V HN 0.499 nan 8.190 nan 0.000 0.441 100 C N 1.746 121.123 119.300 0.128 0.000 2.307 100 C HA 0.755 5.215 4.460 0.000 0.000 0.340 100 C C 2.114 177.125 174.990 0.035 0.000 1.275 100 C CA 0.255 59.297 59.018 0.040 0.000 1.811 100 C CB 0.193 27.985 27.740 0.087 0.000 2.372 100 C HN 0.625 nan 8.230 nan 0.000 0.531 101 G N 3.604 112.406 108.800 0.004 0.000 2.421 101 G HA2 -0.030 3.930 3.960 0.000 0.000 0.216 101 G HA3 -0.030 3.930 3.960 0.000 0.000 0.216 101 G C 0.520 175.429 174.900 0.015 0.000 1.171 101 G CA 0.806 45.911 45.100 0.009 0.000 0.775 101 G HN 0.731 nan 8.290 nan 0.000 0.543 102 Q N 0.277 120.084 119.800 0.012 0.000 2.558 102 Q HA 0.231 4.571 4.340 0.000 0.000 0.252 102 Q C -2.225 173.794 176.000 0.032 0.000 1.015 102 Q CA -1.364 54.451 55.803 0.021 0.000 0.720 102 Q CB 2.355 31.101 28.738 0.013 0.000 1.215 102 Q HN 0.306 nan 8.270 nan 0.000 0.500 103 P HA 0.047 nan 4.420 nan 0.000 0.253 103 P C 0.825 178.175 177.300 0.083 0.000 1.459 103 P CA 0.134 63.282 63.100 0.080 0.000 0.908 103 P CB 0.565 32.327 31.700 0.103 0.000 1.470 104 Q N 0.779 120.617 119.800 0.063 0.000 2.050 104 Q HA -0.223 4.117 4.340 0.000 0.000 0.202 104 Q C 2.300 178.338 176.000 0.065 0.000 0.980 104 Q CA 1.568 57.410 55.803 0.065 0.000 0.840 104 Q CB -0.077 28.689 28.738 0.047 0.000 0.898 104 Q HN 0.243 nan 8.270 nan 0.000 0.424 105 Q N -0.112 119.720 119.800 0.053 0.000 2.096 105 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 105 Q C 2.100 178.140 176.000 0.067 0.000 0.982 105 Q CA 1.284 57.116 55.803 0.047 0.000 0.850 105 Q CB -0.196 28.563 28.738 0.035 0.000 0.901 105 Q HN 0.447 nan 8.270 nan 0.000 0.422 106 L N 0.299 121.580 121.223 0.096 0.000 2.056 106 L HA -0.143 4.197 4.340 0.000 0.000 0.207 106 L C 2.028 178.977 176.870 0.131 0.000 1.078 106 L CA 1.543 56.462 54.840 0.131 0.000 0.749 106 L CB -0.675 41.501 42.059 0.196 0.000 0.901 106 L HN 0.442 nan 8.230 nan 0.000 0.433 107 L N -0.256 121.056 121.223 0.148 0.000 2.079 107 L HA -0.274 4.066 4.340 0.000 0.000 0.210 107 L C 2.744 179.701 176.870 0.146 0.000 1.081 107 L CA 1.294 56.267 54.840 0.221 0.000 0.752 107 L CB -0.308 41.887 42.059 0.226 0.000 0.896 107 L HN 0.413 nan 8.230 nan 0.000 0.433 108 Q N -0.864 118.972 119.800 0.060 0.000 2.050 108 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 108 Q C 2.335 178.300 176.000 -0.058 0.000 0.980 108 Q CA 1.580 57.367 55.803 -0.025 0.000 0.840 108 Q CB -0.112 28.622 28.738 -0.006 0.000 0.898 108 Q HN 0.317 nan 8.270 nan 0.000 0.424 109 V N 1.066 120.978 119.914 -0.004 0.000 2.287 109 V HA -0.286 3.834 4.120 0.000 0.000 0.248 109 V C 2.164 178.245 176.094 -0.021 0.000 1.053 109 V CA 1.654 63.950 62.300 -0.005 0.000 1.027 109 V CB -0.528 31.314 31.823 0.031 0.000 0.646 109 V HN 0.370 nan 8.190 nan 0.000 0.447 110 L N -0.366 120.870 121.223 0.021 0.000 2.093 110 L HA -0.187 4.153 4.340 0.000 0.000 0.208 110 L C 2.694 179.493 176.870 -0.118 0.000 1.085 110 L CA 1.551 56.426 54.840 0.059 0.000 0.755 110 L CB -0.690 41.503 42.059 0.223 0.000 0.904 110 L HN 0.372 nan 8.230 nan 0.000 0.435 111 Q N 0.123 119.629 119.800 -0.490 0.000 2.124 111 Q HA -0.228 4.113 4.340 0.000 0.000 0.202 111 Q C 2.052 177.784 176.000 -0.447 0.000 0.977 111 Q CA 1.514 56.689 55.803 -1.046 0.000 0.850 111 Q CB 0.059 28.113 28.738 -1.140 0.000 0.901 111 Q HN 0.534 nan 8.270 nan 0.000 0.429 112 Q N -0.953 118.698 119.800 -0.249 0.000 2.331 112 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 112 Q C 1.514 177.460 176.000 -0.090 0.000 0.944 112 Q CA 1.179 56.897 55.803 -0.142 0.000 0.892 112 Q CB 0.385 29.066 28.738 -0.096 0.000 0.983 112 Q HN 0.340 nan 8.270 nan 0.000 0.482 113 T N 0.205 114.715 114.554 -0.073 0.000 3.040 113 T HA 0.218 4.568 4.350 0.000 0.000 0.252 113 T C 0.869 175.565 174.700 -0.006 0.000 1.064 113 T CA 0.107 62.190 62.100 -0.027 0.000 1.110 113 T CB 0.389 69.252 68.868 -0.008 0.000 0.921 113 T HN 0.020 nan 8.240 nan 0.000 0.480 114 L N 1.866 123.088 121.223 -0.003 0.000 2.344 114 L HA 0.452 4.792 4.340 0.000 0.000 0.272 114 L C -2.475 174.412 176.870 0.028 0.000 1.035 114 L CA -2.677 52.190 54.840 0.045 0.000 0.807 114 L CB 0.661 42.794 42.059 0.122 0.000 1.237 114 L HN -0.166 nan 8.230 nan 0.000 0.442 115 P HA 0.061 nan 4.420 nan 0.000 0.265 115 P C -2.092 175.232 177.300 0.039 0.000 1.193 115 P CA -0.887 62.225 63.100 0.019 0.000 0.765 115 P CB 0.155 31.859 31.700 0.006 0.000 0.823 116 P HA -0.193 nan 4.420 nan 0.000 0.217 116 P C -1.043 176.301 177.300 0.074 0.000 1.158 116 P CA 2.596 65.740 63.100 0.074 0.000 0.887 116 P CB -1.649 30.073 31.700 0.037 0.000 0.792 117 P HA -0.108 nan 4.420 nan 0.000 0.220 117 P C 1.666 178.913 177.300 -0.089 0.000 1.148 117 P CA 1.403 64.473 63.100 -0.049 0.000 0.803 117 P CB -0.666 30.979 31.700 -0.092 0.000 0.782 118 V N -3.480 116.381 119.914 -0.089 0.000 2.379 118 V HA -0.154 3.966 4.120 0.000 0.000 0.245 118 V C 2.352 178.458 176.094 0.020 0.000 1.044 118 V CA 1.301 63.545 62.300 -0.094 0.000 1.036 118 V CB -2.128 29.652 31.823 -0.070 0.000 0.664 118 V HN -0.099 nan 8.190 nan 0.000 0.453 119 F N 1.468 121.390 119.950 -0.047 0.000 2.234 119 F HA -0.025 4.502 4.527 0.000 0.000 0.299 119 F C 2.327 178.113 175.800 -0.023 0.000 1.087 119 F CA 2.095 60.081 58.000 -0.023 0.000 1.340 119 F CB -0.244 38.747 39.000 -0.015 0.000 1.031 119 F HN 0.177 nan 8.300 nan 0.000 0.500 120 Q N -0.151 119.591 119.800 -0.096 0.000 2.230 120 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 120 Q C 2.300 178.192 176.000 -0.180 0.000 0.963 120 Q CA 1.400 57.102 55.803 -0.168 0.000 0.866 120 Q CB -0.288 28.426 28.738 -0.040 0.000 0.931 120 Q HN 0.499 nan 8.270 nan 0.000 0.452 121 M N -0.660 118.857 119.600 -0.139 0.000 2.108 121 M HA -0.225 4.255 4.480 0.000 0.000 0.261 121 M C 1.599 177.818 176.300 -0.136 0.000 1.066 121 M CA 1.371 56.604 55.300 -0.113 0.000 1.107 121 M CB -0.066 32.484 32.600 -0.084 0.000 1.356 121 M HN 0.294 nan 8.290 nan 0.000 0.406 122 L N -0.512 120.587 121.223 -0.205 0.000 1.994 122 L HA -0.262 4.078 4.340 0.000 0.000 0.208 122 L C 2.250 178.967 176.870 -0.255 0.000 1.071 122 L CA 0.950 55.656 54.840 -0.223 0.000 0.745 122 L CB -0.480 41.403 42.059 -0.292 0.000 0.892 122 L HN 0.289 nan 8.230 nan 0.000 0.431 123 L N -0.493 120.494 121.223 -0.394 0.000 1.989 123 L HA -0.221 4.119 4.340 0.000 0.000 0.211 123 L C 2.167 178.942 176.870 -0.158 0.000 1.071 123 L CA 1.873 56.538 54.840 -0.292 0.000 0.749 123 L CB -1.318 40.548 42.059 -0.321 0.000 0.890 123 L HN 0.154 nan 8.230 nan 0.000 0.431 124 T N -0.053 114.419 114.554 -0.138 0.000 3.953 124 T HA 0.010 4.360 4.350 0.000 0.000 0.236 124 T C 0.928 175.586 174.700 -0.072 0.000 0.861 124 T CA 0.305 62.354 62.100 -0.085 0.000 0.909 124 T CB -0.770 68.057 68.868 -0.068 0.000 1.240 124 T HN 0.218 nan 8.240 nan 0.000 0.683 125 K N 1.732 122.087 120.400 -0.076 0.000 3.066 125 K HA 0.225 4.545 4.320 0.000 0.000 0.168 125 K C -0.314 176.258 176.600 -0.047 0.000 1.076 125 K CA -0.370 55.886 56.287 -0.052 0.000 1.082 125 K CB 0.012 32.483 32.500 -0.048 0.000 0.700 125 K HN 0.420 nan 8.250 nan 0.000 0.403 126 L N 0.000 121.192 121.223 -0.051 0.000 2.949 126 L HA 0.000 4.340 4.340 0.000 0.000 0.249 126 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 126 L CB 0.000 42.050 42.059 -0.016 0.000 0.961 126 L HN 0.000 nan 8.230 nan 0.000 0.502