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 3f4m_1_A DATA FIRST_RESID 31 DATA SEQUENCE IDETSSEVLD ELYRVSKEYT HSRPQAQRVI KDLIKVAIKV AVLHRNGSFG DATA SEQUENCE PSELALATRF RQKLRQGAMT ALSFGEVDFT FEAAVLAGLL TECRDVLLEL DATA SEQUENCE VEHHLTPKSH GRIRHVFDHF SDPGLLTALY GPDFTQHLGK ICDGLRKLLD DATA SEQUENCE EGKL 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 31 I HA 0.000 nan 4.170 nan 0.000 0.288 31 I C 0.000 176.119 176.117 0.003 0.000 1.063 31 I CA 0.000 61.303 61.300 0.004 0.000 1.566 31 I CB 0.000 38.002 38.000 0.003 0.000 1.214 32 D N 3.877 124.279 120.400 0.004 0.000 2.488 32 D HA -0.024 4.616 4.640 -0.000 0.000 0.238 32 D C 1.059 177.360 176.300 0.002 0.000 1.138 32 D CA 0.601 54.603 54.000 0.003 0.000 0.873 32 D CB 1.240 42.042 40.800 0.004 0.000 1.183 32 D HN 0.634 nan 8.370 nan 0.000 0.458 33 E N 1.597 121.798 120.200 0.001 0.000 2.051 33 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 33 E C 1.308 177.909 176.600 0.001 0.000 0.991 33 E CA 1.313 57.713 56.400 0.001 0.000 0.799 33 E CB 0.169 29.869 29.700 0.001 0.000 0.748 33 E HN 0.637 nan 8.360 nan 0.000 0.449 34 T N 0.221 114.776 114.554 0.001 0.000 2.746 34 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 34 T C 2.076 176.774 174.700 -0.002 0.000 1.039 34 T CA 1.332 63.432 62.100 -0.000 0.000 1.142 34 T CB -0.209 68.658 68.868 -0.002 0.000 0.866 34 T HN 0.077 nan 8.240 nan 0.000 0.444 35 S N 1.492 117.190 115.700 -0.002 0.000 2.368 35 S HA -0.102 4.367 4.470 -0.000 0.000 0.225 35 S C 2.499 177.096 174.600 -0.005 0.000 1.030 35 S CA 1.117 59.314 58.200 -0.005 0.000 0.999 35 S CB -0.419 62.781 63.200 0.000 0.000 0.844 35 S HN 0.431 nan 8.310 nan 0.000 0.459 36 S N 1.345 117.045 115.700 -0.002 0.000 2.368 36 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 36 S C 1.866 176.468 174.600 0.004 0.000 1.030 36 S CA 1.022 59.221 58.200 -0.001 0.000 0.999 36 S CB -0.293 62.907 63.200 -0.002 0.000 0.844 36 S HN 0.554 nan 8.310 nan 0.000 0.459 37 E N 0.424 120.627 120.200 0.006 0.000 2.077 37 E HA -0.112 4.237 4.350 -0.000 0.000 0.193 37 E C 2.085 178.694 176.600 0.015 0.000 0.989 37 E CA 1.235 57.644 56.400 0.014 0.000 0.800 37 E CB -0.169 29.538 29.700 0.011 0.000 0.746 37 E HN 0.276 nan 8.360 nan 0.000 0.452 38 V N 1.188 121.102 119.914 -0.000 0.000 2.358 38 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 38 V C 2.262 178.343 176.094 -0.022 0.000 1.047 38 V CA 1.133 63.424 62.300 -0.016 0.000 1.035 38 V CB -0.331 31.472 31.823 -0.034 0.000 0.658 38 V HN 0.209 nan 8.190 nan 0.000 0.452 39 L N 0.438 121.651 121.223 -0.016 0.000 2.042 39 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 39 L C 2.092 178.992 176.870 0.049 0.000 1.076 39 L CA 2.057 56.894 54.840 -0.006 0.000 0.749 39 L CB -0.843 41.213 42.059 -0.004 0.000 0.893 39 L HN 0.308 nan 8.230 nan 0.000 0.432 40 D N -0.588 119.844 120.400 0.053 0.000 2.104 40 D HA -0.174 4.466 4.640 -0.000 0.000 0.194 40 D C 2.129 178.519 176.300 0.150 0.000 0.994 40 D CA 1.151 55.213 54.000 0.103 0.000 0.830 40 D CB -0.034 40.810 40.800 0.073 0.000 0.959 40 D HN 0.364 nan 8.370 nan 0.000 0.452 41 E N 0.337 120.591 120.200 0.091 0.000 2.106 41 E HA -0.070 4.280 4.350 -0.000 0.000 0.192 41 E C 2.515 179.135 176.600 0.034 0.000 0.984 41 E CA 0.189 56.636 56.400 0.078 0.000 0.806 41 E CB -0.298 29.442 29.700 0.068 0.000 0.750 41 E HN 0.360 nan 8.360 nan 0.000 0.458 42 L N 0.012 121.246 121.223 0.020 0.000 2.083 42 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 42 L C 2.567 179.564 176.870 0.211 0.000 1.083 42 L CA 1.295 56.142 54.840 0.011 0.000 0.752 42 L CB -0.576 41.344 42.059 -0.233 0.000 0.899 42 L HN 0.144 nan 8.230 nan 0.000 0.433 43 Y N 1.140 121.493 120.300 0.089 0.000 2.128 43 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 43 Y C 2.740 178.685 175.900 0.075 0.000 1.154 43 Y CA 1.557 59.718 58.100 0.102 0.000 1.149 43 Y CB -0.214 38.282 38.460 0.060 0.000 0.976 43 Y HN -0.020 nan 8.280 nan 0.000 0.505 44 R N -0.707 119.754 120.500 -0.066 0.000 2.075 44 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 44 R C 2.234 178.354 176.300 -0.301 0.000 1.126 44 R CA 1.539 57.508 56.100 -0.217 0.000 0.963 44 R CB -0.670 29.594 30.300 -0.061 0.000 0.858 44 R HN 0.273 nan 8.270 nan 0.000 0.435 45 V N 0.370 120.136 119.914 -0.247 0.000 2.295 45 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 45 V C 2.437 178.604 176.094 0.122 0.000 1.049 45 V CA 2.132 64.408 62.300 -0.040 0.000 1.024 45 V CB -0.448 31.396 31.823 0.035 0.000 0.648 45 V HN 0.373 nan 8.190 nan 0.000 0.447 46 S N -0.493 115.282 115.700 0.124 0.000 2.368 46 S HA -0.287 4.183 4.470 -0.000 0.000 0.225 46 S C 2.147 176.767 174.600 0.032 0.000 1.030 46 S CA 2.222 60.514 58.200 0.154 0.000 0.999 46 S CB -0.294 63.017 63.200 0.184 0.000 0.844 46 S HN 0.612 nan 8.310 nan 0.000 0.459 47 K N 0.474 120.774 120.400 -0.168 0.000 2.057 47 K HA -0.095 4.225 4.320 -0.000 0.000 0.207 47 K C 2.035 178.600 176.600 -0.058 0.000 1.049 47 K CA 1.716 57.885 56.287 -0.196 0.000 0.931 47 K CB -0.177 32.068 32.500 -0.424 0.000 0.714 47 K HN 0.502 nan 8.250 nan 0.000 0.440 48 E N -0.865 119.335 120.200 -0.001 0.000 2.158 48 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 48 E C 1.765 178.436 176.600 0.119 0.000 0.982 48 E CA 0.798 57.246 56.400 0.080 0.000 0.823 48 E CB -0.095 29.632 29.700 0.045 0.000 0.766 48 E HN 0.358 nan 8.360 nan 0.000 0.468 49 Y N 1.674 122.010 120.300 0.060 0.000 2.220 49 Y HA -0.177 4.373 4.550 -0.000 0.000 0.291 49 Y C 2.602 178.298 175.900 -0.341 0.000 1.129 49 Y CA 1.932 59.991 58.100 -0.068 0.000 1.161 49 Y CB -0.293 38.094 38.460 -0.121 0.000 0.997 49 Y HN 0.022 nan 8.280 nan 0.000 0.522 50 T N -3.863 110.502 114.554 -0.316 0.000 3.054 50 T HA -0.014 4.336 4.350 -0.000 0.000 0.259 50 T C 0.388 174.915 174.700 -0.288 0.000 1.092 50 T CA 0.926 62.827 62.100 -0.333 0.000 1.121 50 T CB -0.324 68.521 68.868 -0.037 0.000 0.912 50 T HN 0.566 nan 8.240 nan 0.000 0.489 51 H N 0.175 119.220 119.070 -0.042 0.000 2.992 51 H HA -0.115 4.441 4.556 -0.000 0.000 0.266 51 H C 0.034 175.351 175.328 -0.019 0.000 1.200 51 H CA 0.830 56.860 56.048 -0.031 0.000 1.135 51 H CB -2.097 27.639 29.762 -0.043 0.000 1.282 51 H HN 0.602 nan 8.280 nan 0.000 0.351 52 S N -0.406 115.328 115.700 0.057 0.000 2.756 52 S HA 0.439 4.909 4.470 -0.000 0.000 0.303 52 S C 1.086 175.703 174.600 0.029 0.000 1.135 52 S CA -0.397 57.832 58.200 0.048 0.000 1.066 52 S CB 1.751 64.977 63.200 0.044 0.000 1.008 52 S HN 0.448 nan 8.310 nan 0.000 0.482 53 R N 4.362 124.891 120.500 0.048 0.000 2.073 53 R HA 0.015 4.355 4.340 -0.000 0.000 0.234 53 R C -1.131 175.239 176.300 0.116 0.000 1.134 53 R CA 1.900 58.052 56.100 0.086 0.000 0.952 53 R CB -1.106 29.264 30.300 0.115 0.000 0.850 53 R HN 0.467 nan 8.270 nan 0.000 0.433 54 P HA -0.146 nan 4.420 nan 0.000 0.215 54 P C 0.837 178.179 177.300 0.071 0.000 1.153 54 P CA 1.475 64.619 63.100 0.074 0.000 0.853 54 P CB -0.058 31.671 31.700 0.050 0.000 0.788 55 Q N -0.813 119.018 119.800 0.053 0.000 2.084 55 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 55 Q C 2.250 178.250 176.000 -0.001 0.000 0.978 55 Q CA 1.653 57.477 55.803 0.034 0.000 0.844 55 Q CB -0.703 28.058 28.738 0.038 0.000 0.898 55 Q HN 0.169 nan 8.270 nan 0.000 0.426 56 A N 0.952 123.782 122.820 0.017 0.000 1.898 56 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 56 A C 1.967 179.697 177.584 0.244 0.000 1.181 56 A CA 1.341 53.396 52.037 0.030 0.000 0.620 56 A CB -0.438 18.461 19.000 -0.169 0.000 0.819 56 A HN 0.328 nan 8.150 nan 0.000 0.442 57 Q N -1.055 118.928 119.800 0.306 0.000 2.124 57 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 57 Q C 2.369 178.442 176.000 0.122 0.000 0.977 57 Q CA 1.661 57.599 55.803 0.224 0.000 0.850 57 Q CB -0.163 28.667 28.738 0.154 0.000 0.901 57 Q HN 0.684 nan 8.270 nan 0.000 0.429 58 R N 0.087 120.650 120.500 0.104 0.000 2.066 58 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 58 R C 2.145 178.533 176.300 0.147 0.000 1.131 58 R CA 1.288 57.456 56.100 0.113 0.000 0.955 58 R CB -0.067 30.299 30.300 0.111 0.000 0.851 58 R HN 0.083 nan 8.270 nan 0.000 0.432 59 V N 1.222 121.165 119.914 0.049 0.000 2.407 59 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 59 V C 2.284 178.378 176.094 -0.000 0.000 1.055 59 V CA 1.319 63.519 62.300 -0.166 0.000 1.049 59 V CB -0.415 31.035 31.823 -0.621 0.000 0.662 59 V HN 0.334 nan 8.190 nan 0.000 0.455 60 I N 0.175 120.796 120.570 0.085 0.000 2.439 60 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 60 I C 2.408 178.564 176.117 0.065 0.000 1.139 60 I CA 1.441 62.807 61.300 0.110 0.000 1.438 60 I CB -1.122 36.966 38.000 0.147 0.000 1.085 60 I HN 0.402 nan 8.210 nan 0.000 0.427 61 K N 1.120 121.557 120.400 0.062 0.000 2.057 61 K HA -0.219 4.101 4.320 -0.000 0.000 0.207 61 K C 1.578 178.217 176.600 0.064 0.000 1.049 61 K CA 1.764 58.081 56.287 0.050 0.000 0.931 61 K CB 0.037 32.566 32.500 0.048 0.000 0.714 61 K HN 0.146 nan 8.250 nan 0.000 0.440 62 D N 1.157 121.611 120.400 0.091 0.000 2.117 62 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 62 D C 1.932 178.285 176.300 0.089 0.000 0.982 62 D CA 0.686 54.752 54.000 0.111 0.000 0.828 62 D CB -0.172 40.744 40.800 0.194 0.000 0.967 62 D HN 0.217 nan 8.370 nan 0.000 0.464 63 L N 0.426 121.690 121.223 0.069 0.000 1.989 63 L HA -0.190 4.150 4.340 -0.000 0.000 0.211 63 L C 2.269 179.172 176.870 0.056 0.000 1.071 63 L CA 1.230 56.102 54.840 0.054 0.000 0.749 63 L CB -0.149 41.933 42.059 0.038 0.000 0.890 63 L HN -0.003 nan 8.230 nan 0.000 0.431 64 I N -0.424 120.175 120.570 0.048 0.000 2.179 64 I HA -0.324 3.846 4.170 -0.000 0.000 0.242 64 I C 2.554 178.699 176.117 0.047 0.000 1.088 64 I CA 1.375 62.699 61.300 0.040 0.000 1.357 64 I CB -0.310 37.706 38.000 0.026 0.000 1.051 64 I HN 0.222 nan 8.210 nan 0.000 0.409 65 K N 0.349 120.779 120.400 0.050 0.000 2.032 65 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 65 K C 2.092 178.728 176.600 0.060 0.000 1.048 65 K CA 1.497 57.813 56.287 0.049 0.000 0.927 65 K CB -0.319 32.211 32.500 0.049 0.000 0.712 65 K HN 0.133 nan 8.250 nan 0.000 0.441 66 V N 1.331 121.291 119.914 0.078 0.000 2.287 66 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 66 V C 2.363 178.512 176.094 0.092 0.000 1.053 66 V CA 2.112 64.469 62.300 0.095 0.000 1.027 66 V CB -0.724 31.177 31.823 0.130 0.000 0.646 66 V HN 0.401 nan 8.190 nan 0.000 0.447 67 A N -0.185 122.689 122.820 0.091 0.000 1.908 67 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 67 A C 2.161 179.796 177.584 0.086 0.000 1.181 67 A CA 1.822 53.916 52.037 0.096 0.000 0.627 67 A CB -0.461 18.590 19.000 0.085 0.000 0.818 67 A HN 0.417 nan 8.150 nan 0.000 0.445 68 I N -0.290 120.320 120.570 0.065 0.000 2.286 68 I HA -0.160 4.010 4.170 -0.000 0.000 0.245 68 I C 2.217 178.365 176.117 0.050 0.000 1.104 68 I CA 1.451 62.783 61.300 0.053 0.000 1.397 68 I CB -1.104 36.919 38.000 0.037 0.000 1.072 68 I HN 0.371 nan 8.210 nan 0.000 0.417 69 K N 0.372 120.801 120.400 0.049 0.000 2.057 69 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 69 K C 2.099 178.723 176.600 0.041 0.000 1.049 69 K CA 1.130 57.438 56.287 0.035 0.000 0.931 69 K CB -0.162 32.361 32.500 0.038 0.000 0.714 69 K HN 0.125 nan 8.250 nan 0.000 0.440 70 V N 1.285 121.251 119.914 0.086 0.000 2.427 70 V HA -0.238 3.882 4.120 -0.000 0.000 0.248 70 V C 2.323 178.534 176.094 0.195 0.000 1.051 70 V CA 1.937 64.323 62.300 0.144 0.000 1.048 70 V CB -0.657 31.265 31.823 0.165 0.000 0.666 70 V HN 0.356 nan 8.190 nan 0.000 0.456 71 A N -0.036 122.883 122.820 0.164 0.000 1.908 71 A HA -0.171 4.148 4.320 -0.000 0.000 0.218 71 A C 2.389 180.037 177.584 0.107 0.000 1.181 71 A CA 2.153 54.289 52.037 0.164 0.000 0.627 71 A CB -0.697 18.362 19.000 0.098 0.000 0.818 71 A HN 0.347 nan 8.150 nan 0.000 0.445 72 V N 0.094 120.030 119.914 0.037 0.000 2.407 72 V HA -0.247 3.873 4.120 -0.000 0.000 0.248 72 V C 2.535 178.569 176.094 -0.099 0.000 1.055 72 V CA 1.860 64.149 62.300 -0.017 0.000 1.049 72 V CB -0.772 31.036 31.823 -0.026 0.000 0.662 72 V HN 0.565 nan 8.190 nan 0.000 0.455 73 L N -1.034 120.070 121.223 -0.199 0.000 2.083 73 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 73 L C 2.654 179.192 176.870 -0.554 0.000 1.083 73 L CA 1.470 55.982 54.840 -0.545 0.000 0.752 73 L CB -0.823 40.666 42.059 -0.949 0.000 0.899 73 L HN 0.412 nan 8.230 nan 0.000 0.433 74 H N 0.187 119.163 119.070 -0.157 0.000 2.357 74 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 74 H C 2.429 177.744 175.328 -0.022 0.000 1.082 74 H CA 1.274 57.336 56.048 0.023 0.000 1.342 74 H CB 0.106 29.953 29.762 0.142 0.000 1.389 74 H HN 0.303 nan 8.280 nan 0.000 0.511 75 R N 0.412 120.962 120.500 0.083 0.000 2.115 75 R HA -0.044 4.296 4.340 -0.000 0.000 0.230 75 R C 1.507 177.802 176.300 -0.009 0.000 1.111 75 R CA 1.001 57.124 56.100 0.038 0.000 0.976 75 R CB -0.085 30.231 30.300 0.026 0.000 0.870 75 R HN 0.432 nan 8.270 nan 0.000 0.445 76 N N -0.420 118.242 118.700 -0.064 0.000 2.398 76 N HA 0.030 4.770 4.740 -0.000 0.000 0.188 76 N C 0.364 175.822 175.510 -0.087 0.000 1.122 76 N CA 0.247 53.251 53.050 -0.076 0.000 0.866 76 N CB 0.843 39.270 38.487 -0.099 0.000 0.970 76 N HN 0.264 nan 8.380 nan 0.000 0.462 77 G N 0.733 109.477 108.800 -0.094 0.000 2.221 77 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.265 77 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.265 77 G C 0.768 175.592 174.900 -0.126 0.000 1.041 77 G CA 0.484 45.544 45.100 -0.066 0.000 0.807 77 G HN 0.315 nan 8.290 nan 0.000 0.502 78 S N -0.900 114.612 115.700 -0.313 0.000 2.436 78 S HA 0.252 4.722 4.470 -0.000 0.000 0.228 78 S C 0.899 175.300 174.600 -0.333 0.000 1.014 78 S CA 0.273 58.254 58.200 -0.365 0.000 0.950 78 S CB 0.025 62.874 63.200 -0.584 0.000 0.784 78 S HN 0.394 nan 8.310 nan 0.000 0.504 79 F N 2.194 122.008 119.950 -0.227 0.000 2.443 79 F HA 0.510 5.037 4.527 -0.000 0.000 0.353 79 F C 1.310 177.102 175.800 -0.015 0.000 1.101 79 F CA -1.235 56.670 58.000 -0.159 0.000 1.226 79 F CB -0.115 38.755 39.000 -0.215 0.000 1.140 79 F HN 0.023 nan 8.300 nan 0.000 0.557 80 G N 2.920 111.880 108.800 0.267 0.000 2.588 80 G HA2 0.349 4.309 3.960 -0.000 0.000 0.281 80 G HA3 0.349 4.309 3.960 -0.000 0.000 0.281 80 G C -2.012 172.958 174.900 0.117 0.000 1.236 80 G CA -1.175 44.017 45.100 0.154 0.000 0.969 80 G HN 0.397 nan 8.290 nan 0.000 0.504 81 P HA -0.119 nan 4.420 nan 0.000 0.216 81 P C 2.333 179.657 177.300 0.040 0.000 1.153 81 P CA 2.213 65.345 63.100 0.054 0.000 0.848 81 P CB 0.070 31.793 31.700 0.039 0.000 0.787 82 S N -0.527 115.196 115.700 0.038 0.000 2.402 82 S HA -0.159 4.311 4.470 -0.000 0.000 0.229 82 S C 1.877 176.481 174.600 0.007 0.000 1.021 82 S CA 1.099 59.313 58.200 0.023 0.000 0.974 82 S CB -1.128 62.088 63.200 0.027 0.000 0.800 82 S HN 0.188 nan 8.310 nan 0.000 0.484 83 E N 1.240 121.452 120.200 0.021 0.000 2.107 83 E HA 0.049 4.399 4.350 -0.000 0.000 0.191 83 E C 2.026 178.505 176.600 -0.203 0.000 0.982 83 E CA 1.123 57.478 56.400 -0.074 0.000 0.809 83 E CB -0.357 29.376 29.700 0.056 0.000 0.756 83 E HN 0.497 nan 8.360 nan 0.000 0.459 84 L N 0.580 121.761 121.223 -0.070 0.000 2.131 84 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 84 L C 2.501 179.359 176.870 -0.020 0.000 1.092 84 L CA 0.932 55.753 54.840 -0.032 0.000 0.759 84 L CB -0.375 41.725 42.059 0.067 0.000 0.903 84 L HN 0.147 nan 8.230 nan 0.000 0.435 85 A N -0.182 122.630 122.820 -0.014 0.000 1.969 85 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 85 A C 2.274 179.850 177.584 -0.014 0.000 1.169 85 A CA 1.186 53.220 52.037 -0.005 0.000 0.635 85 A CB -0.536 18.465 19.000 0.002 0.000 0.810 85 A HN 0.345 nan 8.150 nan 0.000 0.445 86 L N -0.880 120.316 121.223 -0.046 0.000 2.056 86 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 86 L C 3.089 179.943 176.870 -0.027 0.000 1.078 86 L CA 0.987 55.798 54.840 -0.047 0.000 0.749 86 L CB -0.439 41.566 42.059 -0.090 0.000 0.901 86 L HN 0.454 nan 8.230 nan 0.000 0.433 87 A N -0.689 122.078 122.820 -0.088 0.000 1.933 87 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 87 A C 2.311 179.960 177.584 0.107 0.000 1.175 87 A CA 2.310 54.348 52.037 0.003 0.000 0.628 87 A CB -0.838 18.164 19.000 0.004 0.000 0.814 87 A HN 0.377 nan 8.150 nan 0.000 0.444 88 T N -0.853 113.735 114.554 0.056 0.000 2.746 88 T HA -0.144 4.206 4.350 -0.000 0.000 0.267 88 T C 2.064 176.792 174.700 0.047 0.000 1.039 88 T CA 1.556 63.685 62.100 0.048 0.000 1.142 88 T CB -0.216 68.667 68.868 0.025 0.000 0.866 88 T HN 0.598 nan 8.240 nan 0.000 0.444 89 R N -0.113 120.415 120.500 0.046 0.000 2.096 89 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 89 R C 2.192 178.527 176.300 0.059 0.000 1.127 89 R CA 1.294 57.415 56.100 0.036 0.000 0.968 89 R CB -0.469 29.848 30.300 0.028 0.000 0.861 89 R HN 0.405 nan 8.270 nan 0.000 0.440 90 F N 1.347 121.277 119.950 -0.033 0.000 2.134 90 F HA -0.124 4.403 4.527 -0.000 0.000 0.299 90 F C 2.069 177.870 175.800 0.001 0.000 1.097 90 F CA 1.560 59.547 58.000 -0.022 0.000 1.264 90 F CB -0.062 38.926 39.000 -0.019 0.000 1.001 90 F HN -0.071 nan 8.300 nan 0.000 0.479 91 R N -0.062 120.438 120.500 0.001 0.000 2.092 91 R HA -0.153 4.187 4.340 -0.000 0.000 0.231 91 R C 2.231 178.448 176.300 -0.138 0.000 1.119 91 R CA 1.684 57.725 56.100 -0.099 0.000 0.970 91 R CB -0.572 29.739 30.300 0.018 0.000 0.864 91 R HN 0.458 nan 8.270 nan 0.000 0.440 92 Q N 0.377 120.126 119.800 -0.085 0.000 2.084 92 Q HA -0.138 4.202 4.340 -0.000 0.000 0.202 92 Q C 1.945 177.876 176.000 -0.115 0.000 0.978 92 Q CA 1.168 56.924 55.803 -0.079 0.000 0.844 92 Q CB 0.076 28.786 28.738 -0.047 0.000 0.898 92 Q HN 0.092 nan 8.270 nan 0.000 0.426 93 K N 0.514 120.823 120.400 -0.153 0.000 2.097 93 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 93 K C 2.023 178.498 176.600 -0.208 0.000 1.050 93 K CA 0.648 56.837 56.287 -0.162 0.000 0.938 93 K CB -0.425 31.984 32.500 -0.152 0.000 0.718 93 K HN 0.132 nan 8.250 nan 0.000 0.442 94 L N 1.571 122.584 121.223 -0.349 0.000 2.046 94 L HA -0.111 4.228 4.340 -0.000 0.000 0.208 94 L C 2.328 179.101 176.870 -0.162 0.000 1.077 94 L CA 1.560 56.214 54.840 -0.310 0.000 0.747 94 L CB -0.220 41.555 42.059 -0.473 0.000 0.896 94 L HN 0.056 nan 8.230 nan 0.000 0.432 95 R N -1.243 119.173 120.500 -0.140 0.000 2.096 95 R HA -0.191 4.149 4.340 -0.000 0.000 0.235 95 R C 2.270 178.523 176.300 -0.078 0.000 1.127 95 R CA 1.530 57.577 56.100 -0.088 0.000 0.968 95 R CB -0.323 29.934 30.300 -0.072 0.000 0.861 95 R HN 0.529 nan 8.270 nan 0.000 0.440 96 Q N -0.171 119.576 119.800 -0.088 0.000 2.084 96 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 96 Q C 2.067 178.019 176.000 -0.079 0.000 0.978 96 Q CA 1.707 57.460 55.803 -0.082 0.000 0.844 96 Q CB -0.200 28.489 28.738 -0.081 0.000 0.898 96 Q HN 0.437 nan 8.270 nan 0.000 0.426 97 G N 0.316 109.076 108.800 -0.068 0.000 2.446 97 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 97 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 97 G C 1.434 176.320 174.900 -0.025 0.000 1.168 97 G CA 1.013 46.092 45.100 -0.035 0.000 0.771 97 G HN 0.499 nan 8.290 nan 0.000 0.551 98 A N 0.502 123.302 122.820 -0.034 0.000 1.902 98 A HA 0.036 4.356 4.320 -0.000 0.000 0.217 98 A C 2.485 180.059 177.584 -0.017 0.000 1.181 98 A CA 1.871 53.897 52.037 -0.018 0.000 0.623 98 A CB -0.353 18.629 19.000 -0.030 0.000 0.818 98 A HN 0.390 nan 8.150 nan 0.000 0.443 99 M N -0.936 118.640 119.600 -0.041 0.000 2.175 99 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 99 M C 2.165 178.416 176.300 -0.081 0.000 1.063 99 M CA 1.784 57.056 55.300 -0.046 0.000 1.119 99 M CB -0.544 32.023 32.600 -0.055 0.000 1.377 99 M HN 0.427 nan 8.290 nan 0.000 0.415 100 T N 0.792 115.264 114.554 -0.136 0.000 2.777 100 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 100 T C 1.938 176.489 174.700 -0.248 0.000 1.040 100 T CA 1.425 63.344 62.100 -0.302 0.000 1.141 100 T CB -0.304 68.371 68.868 -0.321 0.000 0.868 100 T HN 0.479 nan 8.240 nan 0.000 0.444 101 A N 1.376 124.193 122.820 -0.005 0.000 1.917 101 A HA -0.057 4.262 4.320 -0.000 0.000 0.219 101 A C 2.293 180.031 177.584 0.257 0.000 1.182 101 A CA 1.365 53.540 52.037 0.231 0.000 0.633 101 A CB -0.922 18.210 19.000 0.220 0.000 0.819 101 A HN 0.478 nan 8.150 nan 0.000 0.448 102 L N -0.663 120.631 121.223 0.119 0.000 2.056 102 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 102 L C 2.889 179.849 176.870 0.151 0.000 1.078 102 L CA 1.452 56.362 54.840 0.117 0.000 0.749 102 L CB -0.456 41.639 42.059 0.059 0.000 0.901 102 L HN 0.330 nan 8.230 nan 0.000 0.433 103 S N -0.400 115.355 115.700 0.091 0.000 2.368 103 S HA -0.139 4.331 4.470 -0.000 0.000 0.225 103 S C 1.819 176.641 174.600 0.370 0.000 1.030 103 S CA 1.363 59.675 58.200 0.187 0.000 0.999 103 S CB -0.398 62.795 63.200 -0.012 0.000 0.844 103 S HN 0.314 nan 8.310 nan 0.000 0.459 104 F N 1.366 121.477 119.950 0.269 0.000 2.365 104 F HA -0.026 4.501 4.527 -0.000 0.000 0.300 104 F C 2.539 178.564 175.800 0.375 0.000 1.090 104 F CA 0.175 58.340 58.000 0.276 0.000 1.408 104 F CB -0.348 38.725 39.000 0.122 0.000 1.060 104 F HN 0.340 nan 8.300 nan 0.000 0.534 105 G N -0.344 108.783 108.800 0.545 0.000 2.509 105 G HA2 -0.116 3.843 3.960 -0.000 0.000 0.218 105 G HA3 -0.116 3.843 3.960 -0.000 0.000 0.218 105 G C 0.500 175.514 174.900 0.190 0.000 1.124 105 G CA 0.021 45.328 45.100 0.345 0.000 0.776 105 G HN 0.160 nan 8.290 nan 0.000 0.547 106 E N 0.989 121.284 120.200 0.158 0.000 2.344 106 E HA 0.097 4.447 4.350 -0.000 0.000 0.270 106 E C 1.821 178.398 176.600 -0.038 0.000 1.021 106 E CA -0.016 56.368 56.400 -0.026 0.000 0.887 106 E CB 1.858 31.406 29.700 -0.253 0.000 0.997 106 E HN 0.114 nan 8.360 nan 0.000 0.429 107 V N 0.874 120.750 119.914 -0.063 0.000 2.469 107 V HA -0.317 3.803 4.120 -0.000 0.000 0.251 107 V C 1.059 177.105 176.094 -0.081 0.000 1.064 107 V CA 2.135 64.412 62.300 -0.038 0.000 1.066 107 V CB -0.573 31.228 31.823 -0.037 0.000 0.667 107 V HN 0.438 nan 8.190 nan 0.000 0.461 108 D N 0.386 120.632 120.400 -0.256 0.000 2.123 108 D HA -0.047 4.593 4.640 -0.000 0.000 0.196 108 D C 0.434 176.681 176.300 -0.088 0.000 0.992 108 D CA 1.348 55.150 54.000 -0.330 0.000 0.833 108 D CB -0.317 40.017 40.800 -0.776 0.000 0.954 108 D HN 0.571 nan 8.370 nan 0.000 0.455 109 F N 0.301 120.320 119.950 0.114 0.000 2.422 109 F HA 0.385 4.912 4.527 -0.000 0.000 0.333 109 F C 0.616 176.513 175.800 0.162 0.000 1.095 109 F CA -1.549 56.540 58.000 0.149 0.000 1.038 109 F CB 0.963 40.083 39.000 0.201 0.000 1.156 109 F HN -0.412 nan 8.300 nan 0.000 0.483 110 T N 4.039 118.774 114.554 0.302 0.000 2.729 110 T HA 0.175 4.525 4.350 -0.000 0.000 0.296 110 T C -0.335 174.287 174.700 -0.131 0.000 0.928 110 T CA -0.289 61.874 62.100 0.104 0.000 1.045 110 T CB -0.263 68.624 68.868 0.032 0.000 0.902 110 T HN 0.375 nan 8.240 nan 0.000 0.500 111 F N 3.474 123.194 119.950 -0.382 0.000 2.612 111 F HA 0.104 4.630 4.527 -0.000 0.000 0.389 111 F C 0.627 175.859 175.800 -0.945 0.000 1.055 111 F CA -0.251 57.146 58.000 -1.005 0.000 1.232 111 F CB 0.256 38.882 39.000 -0.623 0.000 1.044 111 F HN 0.549 nan 8.300 nan 0.000 0.560 112 E N 5.377 124.295 120.200 -2.138 0.000 2.186 112 E HA 0.491 4.841 4.350 -0.000 0.000 0.255 112 E C 0.296 176.042 176.600 -1.424 0.000 0.881 112 E CA -0.292 55.301 56.400 -1.344 0.000 0.752 112 E CB 1.428 30.738 29.700 -0.649 0.000 1.176 112 E HN 0.878 nan 8.360 nan 0.000 0.421 113 A N 4.049 126.031 122.820 -1.396 0.000 1.940 113 A HA -0.176 4.143 4.320 -0.000 0.000 0.219 113 A C 2.084 179.472 177.584 -0.327 0.000 1.176 113 A CA 1.869 53.444 52.037 -0.770 0.000 0.631 113 A CB -0.442 18.414 19.000 -0.240 0.000 0.814 113 A HN 0.688 nan 8.150 nan 0.000 0.446 114 A N -0.699 121.955 122.820 -0.276 0.000 1.972 114 A HA 0.042 4.362 4.320 -0.000 0.000 0.219 114 A C 2.199 179.728 177.584 -0.091 0.000 1.169 114 A CA 1.734 53.688 52.037 -0.138 0.000 0.635 114 A CB -0.688 18.241 19.000 -0.118 0.000 0.810 114 A HN 0.361 nan 8.150 nan 0.000 0.446 115 V N -0.562 119.290 119.914 -0.103 0.000 2.323 115 V HA -0.167 3.953 4.120 -0.000 0.000 0.244 115 V C 2.421 178.546 176.094 0.052 0.000 1.041 115 V CA 1.733 64.036 62.300 0.004 0.000 1.025 115 V CB -0.677 31.208 31.823 0.103 0.000 0.656 115 V HN 0.553 nan 8.190 nan 0.000 0.451 116 L N 0.933 122.216 121.223 0.100 0.000 2.046 116 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 116 L C 2.448 179.373 176.870 0.091 0.000 1.077 116 L CA 2.330 57.250 54.840 0.133 0.000 0.747 116 L CB -1.089 41.108 42.059 0.230 0.000 0.896 116 L HN 0.245 nan 8.230 nan 0.000 0.432 117 A N -0.703 122.149 122.820 0.054 0.000 1.902 117 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 117 A C 2.354 179.971 177.584 0.056 0.000 1.181 117 A CA 1.577 53.651 52.037 0.061 0.000 0.623 117 A CB -1.517 17.500 19.000 0.028 0.000 0.818 117 A HN 0.508 nan 8.150 nan 0.000 0.443 118 G N -0.383 108.434 108.800 0.027 0.000 2.418 118 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 118 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 118 G C 1.572 176.486 174.900 0.023 0.000 1.158 118 G CA 0.983 46.094 45.100 0.017 0.000 0.771 118 G HN 0.421 nan 8.290 nan 0.000 0.545 119 L N -0.234 121.005 121.223 0.027 0.000 2.046 119 L HA 0.017 4.356 4.340 -0.000 0.000 0.208 119 L C 2.915 179.816 176.870 0.051 0.000 1.077 119 L CA 0.601 55.453 54.840 0.020 0.000 0.747 119 L CB -0.279 41.785 42.059 0.009 0.000 0.896 119 L HN 0.205 nan 8.230 nan 0.000 0.432 120 L N -1.014 120.273 121.223 0.107 0.000 2.083 120 L HA -0.199 4.141 4.340 -0.000 0.000 0.209 120 L C 2.523 179.504 176.870 0.185 0.000 1.083 120 L CA 1.377 56.347 54.840 0.216 0.000 0.752 120 L CB -0.692 41.529 42.059 0.270 0.000 0.899 120 L HN 0.252 nan 8.230 nan 0.000 0.433 121 T N -0.958 113.659 114.554 0.105 0.000 2.867 121 T HA -0.160 4.189 4.350 -0.000 0.000 0.268 121 T C 1.697 176.377 174.700 -0.032 0.000 1.057 121 T CA 1.095 63.219 62.100 0.040 0.000 1.136 121 T CB -0.110 68.783 68.868 0.041 0.000 0.874 121 T HN 0.390 nan 8.240 nan 0.000 0.466 122 E N 0.241 120.430 120.200 -0.018 0.000 2.077 122 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 122 E C 2.473 179.039 176.600 -0.057 0.000 0.989 122 E CA 1.141 57.520 56.400 -0.035 0.000 0.800 122 E CB -0.273 29.412 29.700 -0.025 0.000 0.746 122 E HN 0.477 nan 8.360 nan 0.000 0.452 123 C N 0.625 119.885 119.300 -0.067 0.000 2.432 123 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 123 C C 2.681 177.499 174.990 -0.286 0.000 1.249 123 C CA 0.579 59.554 59.018 -0.073 0.000 1.725 123 C CB -0.906 26.840 27.740 0.011 0.000 2.028 123 C HN 0.425 nan 8.230 nan 0.000 0.477 124 R N 0.991 121.075 120.500 -0.693 0.000 2.083 124 R HA -0.173 4.167 4.340 -0.000 0.000 0.237 124 R C 1.621 177.708 176.300 -0.356 0.000 1.137 124 R CA 2.243 57.810 56.100 -0.888 0.000 0.951 124 R CB -0.468 29.532 30.300 -0.501 0.000 0.851 124 R HN 0.479 nan 8.270 nan 0.000 0.434 125 D N -0.233 120.049 120.400 -0.197 0.000 2.144 125 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 125 D C 1.965 178.208 176.300 -0.096 0.000 0.978 125 D CA 0.982 54.911 54.000 -0.118 0.000 0.833 125 D CB -0.090 40.666 40.800 -0.075 0.000 0.961 125 D HN 0.096 nan 8.370 nan 0.000 0.470 126 V N 0.982 120.865 119.914 -0.052 0.000 2.358 126 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 126 V C 2.437 178.489 176.094 -0.070 0.000 1.047 126 V CA 0.972 63.270 62.300 -0.004 0.000 1.035 126 V CB -0.386 31.504 31.823 0.111 0.000 0.658 126 V HN 0.138 nan 8.190 nan 0.000 0.452 127 L N -0.441 120.699 121.223 -0.139 0.000 2.046 127 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 127 L C 2.192 178.944 176.870 -0.196 0.000 1.077 127 L CA 1.790 56.432 54.840 -0.330 0.000 0.747 127 L CB -0.530 41.251 42.059 -0.464 0.000 0.896 127 L HN 0.196 nan 8.230 nan 0.000 0.432 128 L N -0.824 120.296 121.223 -0.170 0.000 2.042 128 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 128 L C 2.538 179.293 176.870 -0.192 0.000 1.076 128 L CA 1.513 56.245 54.840 -0.179 0.000 0.749 128 L CB -0.576 41.376 42.059 -0.179 0.000 0.893 128 L HN 0.370 nan 8.230 nan 0.000 0.432 129 E N -0.179 119.936 120.200 -0.142 0.000 2.077 129 E HA -0.260 4.090 4.350 -0.000 0.000 0.193 129 E C 2.123 178.682 176.600 -0.068 0.000 0.989 129 E CA 1.094 57.430 56.400 -0.107 0.000 0.800 129 E CB -0.183 29.476 29.700 -0.069 0.000 0.746 129 E HN 0.268 nan 8.360 nan 0.000 0.452 130 L N 1.075 122.243 121.223 -0.090 0.000 2.042 130 L HA -0.144 4.195 4.340 -0.000 0.000 0.210 130 L C 2.175 179.106 176.870 0.101 0.000 1.076 130 L CA 1.595 56.376 54.840 -0.099 0.000 0.749 130 L CB -0.223 41.676 42.059 -0.268 0.000 0.893 130 L HN 0.097 nan 8.230 nan 0.000 0.432 131 V N -4.050 115.924 119.914 0.100 0.000 3.542 131 V HA 0.182 4.301 4.120 -0.000 0.000 0.296 131 V C 2.063 178.303 176.094 0.243 0.000 1.364 131 V CA 0.632 63.094 62.300 0.269 0.000 1.118 131 V CB -0.263 31.707 31.823 0.244 0.000 0.972 131 V HN 0.418 nan 8.190 nan 0.000 0.430 132 E N 2.007 122.198 120.200 -0.015 0.000 2.114 132 E HA -0.276 4.074 4.350 -0.000 0.000 0.199 132 E C 1.782 178.242 176.600 -0.234 0.000 1.008 132 E CA 2.260 58.503 56.400 -0.262 0.000 0.810 132 E CB -0.410 28.991 29.700 -0.498 0.000 0.739 132 E HN 0.796 nan 8.360 nan 0.000 0.456 133 H N -1.783 117.295 119.070 0.012 0.000 2.520 133 H HA 0.187 4.743 4.556 -0.000 0.000 0.284 133 H C 0.713 175.820 175.328 -0.369 0.000 1.037 133 H CA 0.371 56.312 56.048 -0.178 0.000 1.168 133 H CB 0.445 30.043 29.762 -0.274 0.000 1.497 133 H HN 0.326 nan 8.280 nan 0.000 0.547 134 H N -0.805 118.362 119.070 0.162 0.000 3.067 134 H HA 0.257 4.813 4.556 0.000 0.000 0.241 134 H C 0.586 175.933 175.328 0.032 0.000 0.961 134 H CA 0.129 56.224 56.048 0.078 0.000 1.123 134 H CB 1.790 31.585 29.762 0.054 0.000 1.448 134 H HN 0.080 nan 8.280 nan 0.000 0.457 135 L N 1.824 123.142 121.223 0.159 0.000 2.334 135 L HA 0.292 4.632 4.340 -0.000 0.000 0.270 135 L C 0.755 177.484 176.870 -0.236 0.000 1.018 135 L CA -0.872 53.962 54.840 -0.010 0.000 0.811 135 L CB 1.861 43.928 42.059 0.014 0.000 1.271 135 L HN 0.101 nan 8.230 nan 0.000 0.443 136 T N -2.467 111.937 114.554 -0.251 0.000 2.860 136 T HA 0.160 4.510 4.350 -0.000 0.000 0.299 136 T C -1.963 172.415 174.700 -0.536 0.000 1.045 136 T CA -1.365 60.568 62.100 -0.279 0.000 1.071 136 T CB 0.940 69.722 68.868 -0.143 0.000 0.985 136 T HN 0.346 nan 8.240 nan 0.000 0.537 137 P HA -0.075 nan 4.420 nan 0.000 0.217 137 P C 1.491 178.727 177.300 -0.105 0.000 1.148 137 P CA 1.078 64.077 63.100 -0.168 0.000 0.828 137 P CB 0.064 31.752 31.700 -0.019 0.000 0.783 138 K N -0.398 119.942 120.400 -0.099 0.000 2.057 138 K HA -0.104 4.216 4.320 -0.000 0.000 0.207 138 K C 2.057 178.639 176.600 -0.030 0.000 1.049 138 K CA 1.740 58.001 56.287 -0.043 0.000 0.931 138 K CB -0.377 32.100 32.500 -0.038 0.000 0.714 138 K HN -0.024 nan 8.250 nan 0.000 0.440 139 S N -0.148 115.499 115.700 -0.088 0.000 2.383 139 S HA -0.124 4.346 4.470 -0.000 0.000 0.227 139 S C 1.519 176.156 174.600 0.063 0.000 1.026 139 S CA 1.189 59.372 58.200 -0.029 0.000 0.981 139 S CB -0.416 62.748 63.200 -0.060 0.000 0.818 139 S HN 0.495 nan 8.310 nan 0.000 0.472 140 H N 0.339 119.435 119.070 0.044 0.000 2.387 140 H HA -0.030 4.526 4.556 -0.000 0.000 0.299 140 H C 2.519 177.887 175.328 0.068 0.000 1.090 140 H CA 0.693 56.767 56.048 0.044 0.000 1.332 140 H CB -0.319 29.453 29.762 0.017 0.000 1.386 140 H HN 0.458 nan 8.280 nan 0.000 0.516 141 G N 0.739 109.641 108.800 0.169 0.000 2.422 141 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.218 141 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.218 141 G C 1.649 176.648 174.900 0.164 0.000 1.146 141 G CA 0.339 45.519 45.100 0.134 0.000 0.769 141 G HN 0.325 nan 8.290 nan 0.000 0.547 142 R N -0.189 120.405 120.500 0.156 0.000 2.092 142 R HA 0.076 4.416 4.340 -0.000 0.000 0.231 142 R C 2.532 178.976 176.300 0.240 0.000 1.119 142 R CA 0.926 57.144 56.100 0.196 0.000 0.970 142 R CB -0.374 30.014 30.300 0.145 0.000 0.864 142 R HN 0.378 nan 8.270 nan 0.000 0.440 143 I N 0.577 121.291 120.570 0.241 0.000 2.179 143 I HA -0.284 3.885 4.170 -0.000 0.000 0.242 143 I C 2.502 178.841 176.117 0.371 0.000 1.088 143 I CA 1.425 62.917 61.300 0.320 0.000 1.357 143 I CB -0.238 37.913 38.000 0.252 0.000 1.051 143 I HN 0.124 nan 8.210 nan 0.000 0.409 144 R N -0.514 120.146 120.500 0.266 0.000 2.081 144 R HA -0.221 4.119 4.340 -0.000 0.000 0.235 144 R C 2.391 178.861 176.300 0.283 0.000 1.131 144 R CA 1.590 57.836 56.100 0.244 0.000 0.960 144 R CB -0.769 29.633 30.300 0.169 0.000 0.856 144 R HN 0.557 nan 8.270 nan 0.000 0.436 145 H N 0.472 119.635 119.070 0.156 0.000 2.319 145 H HA -0.115 4.441 4.556 -0.000 0.000 0.299 145 H C 1.935 177.341 175.328 0.131 0.000 1.092 145 H CA 1.766 57.883 56.048 0.115 0.000 1.302 145 H CB 0.251 30.055 29.762 0.070 0.000 1.373 145 H HN -0.009 nan 8.280 nan 0.000 0.497 146 V N 0.558 120.475 119.914 0.005 0.000 2.261 146 V HA -0.252 3.867 4.120 -0.000 0.000 0.246 146 V C 2.400 178.526 176.094 0.055 0.000 1.047 146 V CA 1.993 64.249 62.300 -0.073 0.000 1.015 146 V CB -0.874 30.932 31.823 -0.028 0.000 0.642 146 V HN 0.292 nan 8.190 nan 0.000 0.446 147 F N 0.500 120.550 119.950 0.166 0.000 2.186 147 F HA -0.133 4.394 4.527 0.000 0.000 0.299 147 F C 2.284 178.171 175.800 0.145 0.000 1.090 147 F CA 1.672 59.782 58.000 0.184 0.000 1.307 147 F CB -0.462 38.631 39.000 0.154 0.000 1.019 147 F HN 0.199 nan 8.300 nan 0.000 0.489 148 D N -1.613 118.955 120.400 0.279 0.000 2.219 148 D HA -0.170 4.470 4.640 -0.000 0.000 0.205 148 D C 1.920 178.277 176.300 0.096 0.000 0.970 148 D CA 1.176 55.282 54.000 0.177 0.000 0.851 148 D CB -0.463 40.435 40.800 0.165 0.000 0.943 148 D HN 0.330 nan 8.370 nan 0.000 0.488 149 H N -0.623 118.400 119.070 -0.079 0.000 2.299 149 H HA -0.073 4.483 4.556 -0.000 0.000 0.302 149 H C 1.489 176.626 175.328 -0.318 0.000 1.078 149 H CA 1.550 57.431 56.048 -0.278 0.000 1.323 149 H CB -0.230 29.180 29.762 -0.587 0.000 1.381 149 H HN 0.031 nan 8.280 nan 0.000 0.498 150 F N -0.087 119.863 119.950 0.000 0.000 2.615 150 F HA 0.025 4.552 4.527 -0.000 0.000 0.297 150 F C 2.508 178.282 175.800 -0.043 0.000 1.124 150 F CA 0.873 58.833 58.000 -0.067 0.000 1.451 150 F CB -0.126 38.850 39.000 -0.041 0.000 1.103 150 F HN 0.270 nan 8.300 nan 0.000 0.569 151 S N -1.460 114.333 115.700 0.154 0.000 2.593 151 S HA -0.024 4.446 4.470 -0.000 0.000 0.217 151 S C 0.445 175.072 174.600 0.046 0.000 0.966 151 S CA -0.317 57.960 58.200 0.128 0.000 0.914 151 S CB -0.672 62.630 63.200 0.170 0.000 0.776 151 S HN 0.221 nan 8.310 nan 0.000 0.523 152 D N 3.348 123.731 120.400 -0.027 0.000 2.472 152 D HA 0.152 4.791 4.640 -0.000 0.000 0.248 152 D C -1.554 174.705 176.300 -0.069 0.000 1.174 152 D CA -1.686 52.276 54.000 -0.064 0.000 0.883 152 D CB 1.068 41.783 40.800 -0.142 0.000 1.149 152 D HN 0.057 nan 8.370 nan 0.000 0.488 153 P HA -0.046 nan 4.420 nan 0.000 0.218 153 P C 1.306 178.586 177.300 -0.034 0.000 1.148 153 P CA 1.152 64.246 63.100 -0.010 0.000 0.822 153 P CB 0.121 31.816 31.700 -0.008 0.000 0.784 154 G N 0.112 108.879 108.800 -0.054 0.000 2.421 154 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.216 154 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.216 154 G C 1.508 176.164 174.900 -0.406 0.000 1.171 154 G CA 0.550 45.621 45.100 -0.048 0.000 0.775 154 G HN 0.279 nan 8.290 nan 0.000 0.543 155 L N 0.019 120.782 121.223 -0.767 0.000 2.017 155 L HA 0.034 4.374 4.340 -0.000 0.000 0.208 155 L C 2.844 179.317 176.870 -0.662 0.000 1.073 155 L CA 1.091 55.155 54.840 -1.294 0.000 0.745 155 L CB -0.182 41.313 42.059 -0.939 0.000 0.894 155 L HN 0.205 nan 8.230 nan 0.000 0.432 156 L N -0.946 120.111 121.223 -0.276 0.000 2.046 156 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 156 L C 2.478 179.308 176.870 -0.067 0.000 1.077 156 L CA 1.725 56.552 54.840 -0.022 0.000 0.747 156 L CB -0.913 41.274 42.059 0.213 0.000 0.896 156 L HN 0.284 nan 8.230 nan 0.000 0.432 157 T N -0.166 114.368 114.554 -0.034 0.000 2.746 157 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 157 T C 2.011 176.593 174.700 -0.196 0.000 1.039 157 T CA 1.284 63.365 62.100 -0.032 0.000 1.142 157 T CB -0.183 68.735 68.868 0.084 0.000 0.866 157 T HN 0.451 nan 8.240 nan 0.000 0.444 158 A N 1.441 124.073 122.820 -0.313 0.000 1.877 158 A HA -0.014 4.305 4.320 -0.000 0.000 0.216 158 A C 2.222 179.416 177.584 -0.651 0.000 1.186 158 A CA 1.296 53.080 52.037 -0.423 0.000 0.620 158 A CB -0.886 17.780 19.000 -0.556 0.000 0.822 158 A HN 0.411 nan 8.150 nan 0.000 0.443 159 L N -1.689 119.084 121.223 -0.749 0.000 2.079 159 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 159 L C 1.705 178.328 176.870 -0.411 0.000 1.081 159 L CA 1.831 56.328 54.840 -0.572 0.000 0.752 159 L CB -0.681 41.146 42.059 -0.387 0.000 0.896 159 L HN 0.472 nan 8.230 nan 0.000 0.433 160 Y N -0.608 119.400 120.300 -0.485 0.000 2.493 160 Y HA 0.407 4.957 4.550 -0.000 0.000 0.275 160 Y C 1.369 177.086 175.900 -0.304 0.000 1.183 160 Y CA -0.048 57.744 58.100 -0.512 0.000 1.258 160 Y CB -0.260 37.470 38.460 -1.216 0.000 1.108 160 Y HN 0.171 nan 8.280 nan 0.000 0.521 161 G N -0.232 108.519 108.800 -0.082 0.000 2.552 161 G HA2 0.290 4.250 3.960 -0.000 0.000 0.318 161 G HA3 0.290 4.250 3.960 -0.000 0.000 0.318 161 G C -1.728 173.219 174.900 0.078 0.000 1.240 161 G CA -1.400 43.709 45.100 0.014 0.000 1.002 161 G HN -0.133 nan 8.290 nan 0.000 0.493 162 P HA -0.024 nan 4.420 nan 0.000 0.219 162 P C 0.774 178.123 177.300 0.082 0.000 1.146 162 P CA 0.961 64.101 63.100 0.067 0.000 0.808 162 P CB 0.331 32.063 31.700 0.054 0.000 0.779 163 D N -2.246 118.250 120.400 0.160 0.000 2.323 163 D HA 0.041 4.681 4.640 -0.000 0.000 0.209 163 D C 0.716 177.009 176.300 -0.012 0.000 0.973 163 D CA 0.680 54.737 54.000 0.094 0.000 0.874 163 D CB -0.317 40.570 40.800 0.146 0.000 0.930 163 D HN 0.240 nan 8.370 nan 0.000 0.521 164 F N -0.285 119.667 119.950 0.003 0.000 2.708 164 F HA 0.138 4.665 4.527 -0.000 0.000 0.300 164 F C 1.897 177.668 175.800 -0.049 0.000 1.118 164 F CA -0.181 57.836 58.000 0.028 0.000 1.307 164 F CB 0.418 39.438 39.000 0.034 0.000 0.986 164 F HN -0.230 nan 8.300 nan 0.000 0.522 165 T N -0.346 114.232 114.554 0.039 0.000 2.665 165 T HA -0.330 4.020 4.350 -0.000 0.000 0.268 165 T C 2.033 176.701 174.700 -0.054 0.000 1.035 165 T CA 2.024 64.113 62.100 -0.018 0.000 1.151 165 T CB -0.206 68.644 68.868 -0.030 0.000 0.862 165 T HN 0.424 nan 8.240 nan 0.000 0.438 166 Q N -0.190 119.537 119.800 -0.122 0.000 2.050 166 Q HA -0.209 4.131 4.340 -0.000 0.000 0.202 166 Q C 2.235 178.161 176.000 -0.123 0.000 0.980 166 Q CA 1.420 57.127 55.803 -0.161 0.000 0.840 166 Q CB -0.134 28.449 28.738 -0.259 0.000 0.898 166 Q HN 0.617 nan 8.270 nan 0.000 0.424 167 H N 0.203 119.264 119.070 -0.015 0.000 2.319 167 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 167 H C 2.171 177.490 175.328 -0.015 0.000 1.092 167 H CA 1.575 57.634 56.048 0.017 0.000 1.302 167 H CB -0.391 29.438 29.762 0.111 0.000 1.373 167 H HN 0.292 nan 8.280 nan 0.000 0.497 168 L N 0.827 122.093 121.223 0.071 0.000 2.046 168 L HA -0.039 4.301 4.340 -0.000 0.000 0.208 168 L C 2.538 179.368 176.870 -0.067 0.000 1.077 168 L CA 1.985 56.770 54.840 -0.090 0.000 0.747 168 L CB -1.013 40.902 42.059 -0.240 0.000 0.896 168 L HN 0.272 nan 8.230 nan 0.000 0.432 169 G N -0.908 107.867 108.800 -0.041 0.000 2.418 169 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 169 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 169 G C 1.703 176.595 174.900 -0.014 0.000 1.158 169 G CA 0.850 45.931 45.100 -0.030 0.000 0.771 169 G HN 0.419 nan 8.290 nan 0.000 0.545 170 K N -0.238 120.163 120.400 0.001 0.000 2.103 170 K HA 0.149 4.469 4.320 -0.000 0.000 0.204 170 K C 2.428 179.036 176.600 0.013 0.000 1.052 170 K CA 0.565 56.861 56.287 0.014 0.000 0.945 170 K CB -0.158 32.365 32.500 0.039 0.000 0.722 170 K HN 0.303 nan 8.250 nan 0.000 0.443 171 I N 0.761 121.337 120.570 0.010 0.000 2.179 171 I HA -0.353 3.817 4.170 -0.000 0.000 0.242 171 I C 2.359 178.468 176.117 -0.013 0.000 1.088 171 I CA 0.973 62.268 61.300 -0.009 0.000 1.357 171 I CB -0.346 37.637 38.000 -0.028 0.000 1.051 171 I HN 0.254 nan 8.210 nan 0.000 0.409 172 C N 0.641 119.932 119.300 -0.015 0.000 2.425 172 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 172 C C 2.438 177.428 174.990 0.001 0.000 1.280 172 C CA 0.785 59.803 59.018 -0.001 0.000 1.744 172 C CB -1.051 26.690 27.740 0.002 0.000 1.989 172 C HN 0.522 nan 8.230 nan 0.000 0.491 173 D N 0.490 120.889 120.400 -0.002 0.000 2.117 173 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 173 D C 2.313 178.612 176.300 -0.001 0.000 0.987 173 D CA 1.813 55.813 54.000 -0.001 0.000 0.829 173 D CB -0.795 40.004 40.800 -0.002 0.000 0.961 173 D HN 0.559 nan 8.370 nan 0.000 0.460 174 G N 0.582 109.381 108.800 -0.002 0.000 2.402 174 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 174 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 174 G C 1.797 176.693 174.900 -0.008 0.000 1.162 174 G CA 0.244 45.341 45.100 -0.005 0.000 0.777 174 G HN 0.243 nan 8.290 nan 0.000 0.539 175 L N -0.102 121.116 121.223 -0.009 0.000 2.046 175 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 175 L C 2.938 179.805 176.870 -0.006 0.000 1.077 175 L CA 1.467 56.301 54.840 -0.010 0.000 0.747 175 L CB -0.389 41.667 42.059 -0.005 0.000 0.896 175 L HN 0.224 nan 8.230 nan 0.000 0.432 176 R N 0.727 121.226 120.500 -0.001 0.000 2.081 176 R HA -0.220 4.120 4.340 -0.000 0.000 0.235 176 R C 2.368 178.667 176.300 -0.002 0.000 1.131 176 R CA 1.714 57.814 56.100 0.000 0.000 0.960 176 R CB -0.104 30.198 30.300 0.004 0.000 0.856 176 R HN 0.191 nan 8.270 nan 0.000 0.436 177 K N 0.386 120.784 120.400 -0.003 0.000 2.057 177 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 177 K C 2.131 178.728 176.600 -0.005 0.000 1.050 177 K CA 1.324 57.609 56.287 -0.003 0.000 0.935 177 K CB -0.052 32.446 32.500 -0.003 0.000 0.715 177 K HN 0.218 nan 8.250 nan 0.000 0.439 178 L N 0.852 122.071 121.223 -0.007 0.000 2.046 178 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 178 L C 2.369 179.233 176.870 -0.010 0.000 1.077 178 L CA 1.038 55.873 54.840 -0.008 0.000 0.747 178 L CB -0.363 41.690 42.059 -0.011 0.000 0.896 178 L HN 0.217 nan 8.230 nan 0.000 0.432 179 L N -0.490 120.726 121.223 -0.011 0.000 2.017 179 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 179 L C 2.326 179.190 176.870 -0.010 0.000 1.073 179 L CA 1.332 56.164 54.840 -0.013 0.000 0.745 179 L CB -0.576 41.475 42.059 -0.013 0.000 0.894 179 L HN 0.275 nan 8.230 nan 0.000 0.432 180 D N 0.338 120.734 120.400 -0.007 0.000 2.149 180 D HA -0.213 4.427 4.640 -0.000 0.000 0.198 180 D C 1.759 178.056 176.300 -0.005 0.000 0.990 180 D CA 1.352 55.349 54.000 -0.005 0.000 0.839 180 D CB 0.130 40.928 40.800 -0.003 0.000 0.948 180 D HN 0.356 nan 8.370 nan 0.000 0.460 181 E N -1.334 118.863 120.200 -0.005 0.000 2.479 181 E HA 0.272 4.622 4.350 -0.000 0.000 0.193 181 E C 1.031 177.628 176.600 -0.005 0.000 1.049 181 E CA 0.349 56.746 56.400 -0.004 0.000 0.870 181 E CB 0.407 30.105 29.700 -0.003 0.000 0.944 181 E HN 0.308 nan 8.360 nan 0.000 0.492 182 G N 2.301 111.097 108.800 -0.007 0.000 2.198 182 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.257 182 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.257 182 G C 0.621 175.517 174.900 -0.008 0.000 1.042 182 G CA 0.519 45.614 45.100 -0.008 0.000 0.791 182 G HN 0.253 nan 8.290 nan 0.000 0.502 183 K N -1.048 119.348 120.400 -0.007 0.000 2.374 183 K HA 0.439 4.759 4.320 -0.000 0.000 0.196 183 K C 1.192 177.791 176.600 -0.003 0.000 1.023 183 K CA 0.025 56.310 56.287 -0.003 0.000 1.103 183 K CB 0.485 32.984 32.500 -0.002 0.000 0.848 183 K HN 0.431 nan 8.250 nan 0.000 0.528 184 L N 0.000 121.217 121.223 -0.011 0.000 2.949 184 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 184 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 184 L CB 0.000 42.040 42.059 -0.031 0.000 0.961 184 L HN 0.000 nan 8.230 nan 0.000 0.502