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 3ilh_1_A DATA FIRST_RESID 5 DATA SEQUENCE RKIDSVLLID DDDIVNFLNT TIIRMTHRVE EIQSVTSGNA AINKLNELYA DATA SEQUENCE AGRWPSIICI DINMPGINGW ELIDLFKQHF QPMKNKSIVC LLSSSLDPRD DATA SEQUENCE QAKAEASDWV DYYVSKPLTA NALNNLYNKV LNE 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.257 176.300 -0.072 0.000 0.893 5 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 5 R CB 0.000 30.284 30.300 -0.027 0.000 0.687 6 K N 1.138 121.494 120.400 -0.073 0.000 2.132 6 K HA 0.331 4.652 4.320 0.001 0.000 0.240 6 K C 0.244 176.764 176.600 -0.134 0.000 1.036 6 K CA -0.372 55.852 56.287 -0.105 0.000 0.888 6 K CB 0.460 32.917 32.500 -0.072 0.000 1.071 6 K HN 0.133 nan 8.250 nan 0.000 0.502 7 I N 1.796 122.261 120.570 -0.175 0.000 2.509 7 I HA 0.060 4.231 4.170 0.001 0.000 0.293 7 I C 0.593 176.644 176.117 -0.109 0.000 1.020 7 I CA -0.522 60.678 61.300 -0.167 0.000 1.088 7 I CB 1.697 39.526 38.000 -0.285 0.000 1.267 7 I HN 0.451 nan 8.210 nan 0.000 0.430 8 D N 3.293 123.651 120.400 -0.070 0.000 2.078 8 D HA -0.090 4.551 4.640 0.001 0.000 0.193 8 D C 0.609 176.880 176.300 -0.049 0.000 0.990 8 D CA 1.475 55.448 54.000 -0.046 0.000 0.827 8 D CB 0.116 40.902 40.800 -0.023 0.000 0.975 8 D HN 0.637 nan 8.370 nan 0.000 0.451 9 S N -1.667 114.001 115.700 -0.052 0.000 2.615 9 S HA 0.514 4.984 4.470 0.001 0.000 0.268 9 S C -1.318 173.248 174.600 -0.057 0.000 1.146 9 S CA -0.840 57.327 58.200 -0.055 0.000 0.818 9 S CB 1.532 64.699 63.200 -0.054 0.000 1.111 9 S HN 0.483 nan 8.310 nan 0.000 0.465 10 V N -0.215 119.665 119.914 -0.056 0.000 2.709 10 V HA 0.897 5.017 4.120 0.001 0.000 0.308 10 V C -1.228 174.820 176.094 -0.077 0.000 1.062 10 V CA -0.847 61.418 62.300 -0.058 0.000 0.901 10 V CB 1.365 33.176 31.823 -0.020 0.000 1.003 10 V HN 1.235 nan 8.190 nan 0.000 0.425 11 L N 6.019 127.177 121.223 -0.108 0.000 2.296 11 L HA 0.716 5.056 4.340 0.001 0.000 0.286 11 L C -0.909 175.912 176.870 -0.081 0.000 1.023 11 L CA -0.156 54.617 54.840 -0.111 0.000 0.812 11 L CB 1.205 43.160 42.059 -0.173 0.000 1.223 11 L HN 0.788 nan 8.230 nan 0.000 0.421 12 L N 6.406 127.593 121.223 -0.060 0.000 2.317 12 L HA 0.564 4.904 4.340 0.001 0.000 0.281 12 L C -0.640 176.203 176.870 -0.045 0.000 1.024 12 L CA -0.573 54.238 54.840 -0.049 0.000 0.810 12 L CB 1.667 43.703 42.059 -0.038 0.000 1.240 12 L HN 0.538 nan 8.230 nan 0.000 0.427 13 I N 2.270 122.811 120.570 -0.048 0.000 2.448 13 I HA 0.460 4.631 4.170 0.001 0.000 0.281 13 I C -1.195 174.892 176.117 -0.051 0.000 1.027 13 I CA -0.223 61.048 61.300 -0.048 0.000 1.111 13 I CB 1.689 39.655 38.000 -0.057 0.000 1.236 13 I HN 0.540 nan 8.210 nan 0.000 0.452 14 D N 4.599 124.976 120.400 -0.039 0.000 2.717 14 D HA 0.104 4.744 4.640 0.001 0.000 0.223 14 D C -0.214 176.070 176.300 -0.026 0.000 1.240 14 D CA -0.279 53.699 54.000 -0.037 0.000 0.801 14 D CB 2.647 43.428 40.800 -0.030 0.000 1.556 14 D HN 0.651 nan 8.370 nan 0.000 0.462 15 D N 0.277 120.663 120.400 -0.024 0.000 2.350 15 D HA -0.066 4.575 4.640 0.001 0.000 0.213 15 D C -0.056 176.239 176.300 -0.009 0.000 1.031 15 D CA -0.082 53.909 54.000 -0.016 0.000 0.861 15 D CB 0.485 41.275 40.800 -0.016 0.000 0.926 15 D HN 0.144 nan 8.370 nan 0.000 0.520 16 D N 1.407 121.802 120.400 -0.008 0.000 2.411 16 D HA 0.053 4.693 4.640 0.001 0.000 0.225 16 D C 0.235 176.543 176.300 0.012 0.000 1.156 16 D CA -0.386 53.614 54.000 -0.001 0.000 0.874 16 D CB 1.296 42.094 40.800 -0.003 0.000 1.034 16 D HN -0.148 nan 8.370 nan 0.000 0.502 17 D N 3.801 124.209 120.400 0.014 0.000 2.117 17 D HA -0.176 4.465 4.640 0.001 0.000 0.197 17 D C 1.961 178.303 176.300 0.070 0.000 0.987 17 D CA 0.618 54.636 54.000 0.031 0.000 0.829 17 D CB 0.105 40.911 40.800 0.010 0.000 0.961 17 D HN 0.416 nan 8.370 nan 0.000 0.460 18 I N 0.803 121.408 120.570 0.058 0.000 2.264 18 I HA -0.186 3.984 4.170 0.001 0.000 0.248 18 I C 2.391 178.597 176.117 0.149 0.000 1.111 18 I CA 0.635 62.005 61.300 0.117 0.000 1.382 18 I CB -1.251 36.793 38.000 0.075 0.000 1.060 18 I HN -0.018 nan 8.210 nan 0.000 0.418 19 V N 1.214 121.171 119.914 0.071 0.000 2.358 19 V HA -0.249 3.871 4.120 0.001 0.000 0.246 19 V C 2.149 178.263 176.094 0.032 0.000 1.047 19 V CA 1.936 64.257 62.300 0.036 0.000 1.035 19 V CB -1.106 30.720 31.823 0.004 0.000 0.658 19 V HN 0.438 nan 8.190 nan 0.000 0.452 20 N N -0.195 118.532 118.700 0.046 0.000 2.104 20 N HA -0.226 4.514 4.740 0.001 0.000 0.190 20 N C 1.793 177.342 175.510 0.064 0.000 1.024 20 N CA 1.608 54.680 53.050 0.037 0.000 0.853 20 N CB -0.284 38.226 38.487 0.039 0.000 1.008 20 N HN 0.529 nan 8.380 nan 0.000 0.424 21 F N 1.376 121.312 119.950 -0.023 0.000 2.134 21 F HA -0.099 4.429 4.527 0.001 0.000 0.299 21 F C 1.754 177.541 175.800 -0.022 0.000 1.097 21 F CA 0.979 58.967 58.000 -0.021 0.000 1.264 21 F CB -0.182 38.807 39.000 -0.018 0.000 1.001 21 F HN -0.064 nan 8.300 nan 0.000 0.479 22 L N 0.882 121.989 121.223 -0.193 0.000 2.056 22 L HA -0.187 4.153 4.340 0.001 0.000 0.207 22 L C 2.206 178.932 176.870 -0.240 0.000 1.078 22 L CA 1.465 56.134 54.840 -0.286 0.000 0.749 22 L CB -1.758 40.252 42.059 -0.082 0.000 0.901 22 L HN 0.187 nan 8.230 nan 0.000 0.433 23 N N -1.141 117.475 118.700 -0.140 0.000 2.188 23 N HA -0.151 4.589 4.740 0.001 0.000 0.184 23 N C 1.925 177.357 175.510 -0.129 0.000 1.018 23 N CA 1.616 54.600 53.050 -0.110 0.000 0.858 23 N CB -0.175 38.270 38.487 -0.070 0.000 0.989 23 N HN 0.399 nan 8.380 nan 0.000 0.426 24 T N -0.690 113.774 114.554 -0.151 0.000 2.942 24 T HA -0.023 4.327 4.350 0.001 0.000 0.265 24 T C 1.700 176.291 174.700 -0.182 0.000 1.062 24 T CA 1.450 63.474 62.100 -0.127 0.000 1.139 24 T CB -0.331 68.494 68.868 -0.072 0.000 0.883 24 T HN 0.117 nan 8.240 nan 0.000 0.468 25 T N 2.101 116.466 114.554 -0.316 0.000 2.684 25 T HA -0.006 4.345 4.350 0.001 0.000 0.267 25 T C 1.793 176.374 174.700 -0.199 0.000 1.036 25 T CA 1.687 63.605 62.100 -0.302 0.000 1.148 25 T CB -0.370 68.223 68.868 -0.458 0.000 0.863 25 T HN 0.419 nan 8.240 nan 0.000 0.436 26 I N 0.359 120.822 120.570 -0.178 0.000 2.439 26 I HA -0.051 4.119 4.170 0.001 0.000 0.251 26 I C 2.107 178.160 176.117 -0.107 0.000 1.139 26 I CA 0.955 62.177 61.300 -0.130 0.000 1.438 26 I CB -0.347 37.587 38.000 -0.111 0.000 1.085 26 I HN 0.226 nan 8.210 nan 0.000 0.427 27 I N 0.306 120.821 120.570 -0.092 0.000 2.252 27 I HA -0.246 3.925 4.170 0.001 0.000 0.245 27 I C 2.658 178.713 176.117 -0.102 0.000 1.102 27 I CA 1.191 62.462 61.300 -0.049 0.000 1.385 27 I CB -0.496 37.492 38.000 -0.019 0.000 1.064 27 I HN 0.109 nan 8.210 nan 0.000 0.414 28 R N 0.901 121.321 120.500 -0.134 0.000 2.103 28 R HA -0.193 4.147 4.340 0.001 0.000 0.234 28 R C 2.339 178.420 176.300 -0.365 0.000 1.132 28 R CA 1.846 57.838 56.100 -0.180 0.000 0.925 28 R CB -0.505 29.722 30.300 -0.123 0.000 0.842 28 R HN 0.267 nan 8.270 nan 0.000 0.430 29 M N -0.178 119.247 119.600 -0.293 0.000 2.507 29 M HA -0.219 4.262 4.480 0.001 0.000 0.258 29 M C 1.847 177.922 176.300 -0.374 0.000 1.081 29 M CA 1.335 56.444 55.300 -0.319 0.000 1.039 29 M CB -0.354 32.158 32.600 -0.146 0.000 1.386 29 M HN 0.185 nan 8.290 nan 0.000 0.459 30 T N -1.924 112.447 114.554 -0.304 0.000 3.057 30 T HA -0.002 4.348 4.350 0.001 0.000 0.254 30 T C 0.198 174.840 174.700 -0.097 0.000 1.094 30 T CA 0.336 62.368 62.100 -0.113 0.000 1.088 30 T CB -0.217 68.680 68.868 0.047 0.000 0.934 30 T HN 0.562 nan 8.240 nan 0.000 0.497 31 H N -0.723 118.350 119.070 0.005 0.000 3.100 31 H HA -0.176 4.381 4.556 0.001 0.000 0.271 31 H C 1.466 176.763 175.328 -0.051 0.000 1.116 31 H CA 1.170 57.207 56.048 -0.019 0.000 1.177 31 H CB -0.751 29.003 29.762 -0.013 0.000 1.294 31 H HN 0.155 nan 8.280 nan 0.000 0.334 32 R N 0.447 120.923 120.500 -0.039 0.000 2.393 32 R HA 0.352 4.692 4.340 0.001 0.000 0.244 32 R C -0.678 175.463 176.300 -0.265 0.000 0.920 32 R CA 0.091 56.090 56.100 -0.167 0.000 1.076 32 R CB 1.074 31.196 30.300 -0.296 0.000 1.119 32 R HN 0.103 nan 8.270 nan 0.000 0.524 33 V N 0.737 120.548 119.914 -0.173 0.000 2.656 33 V HA 0.182 4.303 4.120 0.001 0.000 0.307 33 V C 0.471 176.514 176.094 -0.083 0.000 1.051 33 V CA -0.749 61.457 62.300 -0.158 0.000 0.893 33 V CB 2.076 33.823 31.823 -0.127 0.000 0.999 33 V HN 0.188 nan 8.190 nan 0.000 0.426 34 E N 2.642 122.798 120.200 -0.073 0.000 2.046 34 E HA -0.072 4.278 4.350 0.001 0.000 0.190 34 E C 0.577 177.157 176.600 -0.033 0.000 0.982 34 E CA 0.899 57.273 56.400 -0.044 0.000 0.800 34 E CB 0.552 30.228 29.700 -0.041 0.000 0.756 34 E HN 0.801 nan 8.360 nan 0.000 0.449 35 E N -0.130 120.048 120.200 -0.037 0.000 2.331 35 E HA 0.454 4.804 4.350 0.001 0.000 0.275 35 E C -1.426 175.154 176.600 -0.034 0.000 0.895 35 E CA -0.380 56.002 56.400 -0.029 0.000 0.753 35 E CB 1.549 31.234 29.700 -0.025 0.000 1.216 35 E HN -0.112 nan 8.360 nan 0.000 0.434 36 I N 3.295 123.847 120.570 -0.029 0.000 2.436 36 I HA 0.341 4.512 4.170 0.001 0.000 0.289 36 I C -0.189 175.911 176.117 -0.028 0.000 1.010 36 I CA -0.497 60.784 61.300 -0.032 0.000 1.098 36 I CB 1.832 39.813 38.000 -0.031 0.000 1.266 36 I HN 0.522 nan 8.210 nan 0.000 0.434 37 Q N 2.974 122.752 119.800 -0.038 0.000 2.496 37 Q HA 0.694 5.034 4.340 0.001 0.000 0.286 37 Q C -1.071 174.908 176.000 -0.035 0.000 1.103 37 Q CA -0.962 54.821 55.803 -0.032 0.000 0.813 37 Q CB 2.791 31.505 28.738 -0.039 0.000 1.444 37 Q HN 0.596 nan 8.270 nan 0.000 0.443 38 S N 0.395 116.080 115.700 -0.025 0.000 2.575 38 S HA 0.687 5.157 4.470 0.001 0.000 0.278 38 S C -1.254 173.335 174.600 -0.019 0.000 1.139 38 S CA -0.559 57.629 58.200 -0.020 0.000 0.954 38 S CB 1.147 64.345 63.200 -0.003 0.000 1.054 38 S HN 0.458 nan 8.310 nan 0.000 0.483 39 V N 1.950 121.850 119.914 -0.023 0.000 3.001 39 V HA 0.798 4.918 4.120 0.001 0.000 0.314 39 V C 0.563 176.647 176.094 -0.016 0.000 1.099 39 V CA -0.373 61.918 62.300 -0.017 0.000 0.989 39 V CB 1.340 33.153 31.823 -0.017 0.000 1.040 39 V HN 0.960 nan 8.190 nan 0.000 0.434 40 T N -1.749 112.798 114.554 -0.012 0.000 3.215 40 T HA 0.549 4.899 4.350 0.001 0.000 0.271 40 T C 0.337 175.028 174.700 -0.016 0.000 1.012 40 T CA 0.362 62.454 62.100 -0.013 0.000 0.899 40 T CB -0.714 68.149 68.868 -0.009 0.000 1.089 40 T HN 1.666 nan 8.240 nan 0.000 0.552 41 S N -1.440 114.251 115.700 -0.016 0.000 2.636 41 S HA 0.629 5.100 4.470 0.001 0.000 0.266 41 S C 1.061 175.650 174.600 -0.017 0.000 1.147 41 S CA -0.256 57.933 58.200 -0.018 0.000 0.815 41 S CB 0.828 64.022 63.200 -0.010 0.000 1.119 41 S HN 0.158 nan 8.310 nan 0.000 0.470 42 G N 1.106 109.892 108.800 -0.024 0.000 2.394 42 G HA2 -0.117 3.843 3.960 0.001 0.000 0.215 42 G HA3 -0.117 3.843 3.960 0.001 0.000 0.215 42 G C 1.151 176.053 174.900 0.003 0.000 1.165 42 G CA 1.090 46.171 45.100 -0.032 0.000 0.784 42 G HN 0.754 nan 8.290 nan 0.000 0.535 43 N N 0.969 119.674 118.700 0.007 0.000 2.135 43 N HA 0.045 4.785 4.740 0.001 0.000 0.186 43 N C 2.436 177.964 175.510 0.029 0.000 1.027 43 N CA 1.545 54.608 53.050 0.022 0.000 0.849 43 N CB -0.402 38.096 38.487 0.018 0.000 1.002 43 N HN 0.190 nan 8.380 nan 0.000 0.425 44 A N 0.577 123.409 122.820 0.019 0.000 1.927 44 A HA -0.134 4.186 4.320 0.001 0.000 0.220 44 A C 2.342 179.942 177.584 0.026 0.000 1.185 44 A CA 2.212 54.260 52.037 0.019 0.000 0.639 44 A CB -1.411 17.594 19.000 0.008 0.000 0.820 44 A HN 0.484 nan 8.150 nan 0.000 0.451 45 A N 0.331 123.168 122.820 0.028 0.000 1.851 45 A HA -0.125 4.195 4.320 0.001 0.000 0.216 45 A C 2.009 179.649 177.584 0.094 0.000 1.195 45 A CA 1.727 53.792 52.037 0.046 0.000 0.622 45 A CB -0.679 18.359 19.000 0.063 0.000 0.831 45 A HN 0.433 nan 8.150 nan 0.000 0.444 46 I N 0.832 121.496 120.570 0.156 0.000 2.103 46 I HA -0.391 3.780 4.170 0.001 0.000 0.241 46 I C 2.079 178.282 176.117 0.143 0.000 1.036 46 I CA 2.418 63.829 61.300 0.186 0.000 1.300 46 I CB -2.124 35.914 38.000 0.063 0.000 1.010 46 I HN 0.500 nan 8.210 nan 0.000 0.406 47 N N 0.371 119.123 118.700 0.086 0.000 2.104 47 N HA -0.244 4.497 4.740 0.001 0.000 0.190 47 N C 1.875 177.432 175.510 0.077 0.000 1.024 47 N CA 1.385 54.482 53.050 0.079 0.000 0.853 47 N CB -0.165 38.354 38.487 0.053 0.000 1.008 47 N HN 0.401 nan 8.380 nan 0.000 0.424 48 K N 1.475 121.903 120.400 0.047 0.000 2.025 48 K HA -0.015 4.305 4.320 0.001 0.000 0.207 48 K C 1.891 178.492 176.600 0.001 0.000 1.049 48 K CA 0.762 57.059 56.287 0.017 0.000 0.933 48 K CB -0.098 32.393 32.500 -0.015 0.000 0.714 48 K HN 0.070 nan 8.250 nan 0.000 0.438 49 L N 1.106 122.306 121.223 -0.039 0.000 2.079 49 L HA -0.219 4.121 4.340 0.001 0.000 0.210 49 L C 2.189 179.110 176.870 0.086 0.000 1.081 49 L CA 1.049 55.795 54.840 -0.156 0.000 0.752 49 L CB -0.566 41.202 42.059 -0.486 0.000 0.896 49 L HN 0.318 nan 8.230 nan 0.000 0.433 50 N N 0.137 118.998 118.700 0.269 0.000 2.058 50 N HA -0.247 4.494 4.740 0.001 0.000 0.191 50 N C 1.764 177.399 175.510 0.209 0.000 1.037 50 N CA 1.617 54.885 53.050 0.364 0.000 0.848 50 N CB -0.174 38.478 38.487 0.275 0.000 1.021 50 N HN 0.412 nan 8.380 nan 0.000 0.422 51 E N -0.018 120.263 120.200 0.134 0.000 2.160 51 E HA -0.169 4.181 4.350 0.001 0.000 0.195 51 E C 1.489 178.144 176.600 0.091 0.000 0.991 51 E CA 0.825 57.282 56.400 0.094 0.000 0.810 51 E CB -0.042 29.695 29.700 0.062 0.000 0.742 51 E HN 0.102 nan 8.360 nan 0.000 0.466 52 L N 0.550 121.829 121.223 0.092 0.000 2.093 52 L HA -0.141 4.199 4.340 0.001 0.000 0.208 52 L C 2.941 179.907 176.870 0.161 0.000 1.085 52 L CA 2.241 57.142 54.840 0.102 0.000 0.755 52 L CB -1.704 40.390 42.059 0.059 0.000 0.904 52 L HN 0.403 nan 8.230 nan 0.000 0.435 53 Y N -1.070 119.354 120.300 0.206 0.000 2.224 53 Y HA -0.007 4.543 4.550 0.001 0.000 0.289 53 Y C 2.507 178.474 175.900 0.110 0.000 1.146 53 Y CA 1.494 59.696 58.100 0.169 0.000 1.182 53 Y CB -1.245 37.345 38.460 0.216 0.000 0.983 53 Y HN 0.270 nan 8.280 nan 0.000 0.524 54 A N -0.076 122.813 122.820 0.115 0.000 2.234 54 A HA 0.398 4.718 4.320 0.001 0.000 0.216 54 A C 1.435 179.057 177.584 0.063 0.000 1.167 54 A CA 1.131 53.218 52.037 0.084 0.000 0.698 54 A CB -0.955 18.096 19.000 0.084 0.000 0.779 54 A HN 1.616 nan 8.150 nan 0.000 0.475 55 A N -2.691 120.171 122.820 0.068 0.000 2.435 55 A HA 0.603 4.923 4.320 0.001 0.000 0.296 55 A C 1.348 178.964 177.584 0.053 0.000 1.147 55 A CA 0.025 52.094 52.037 0.053 0.000 0.775 55 A CB 0.219 19.250 19.000 0.051 0.000 1.340 55 A HN 0.661 nan 8.150 nan 0.000 0.427 56 G N -0.035 108.789 108.800 0.040 0.000 2.507 56 G HA2 -0.161 3.800 3.960 0.001 0.000 0.221 56 G HA3 -0.161 3.800 3.960 0.001 0.000 0.221 56 G C 0.762 175.700 174.900 0.065 0.000 1.119 56 G CA 0.608 45.730 45.100 0.037 0.000 0.751 56 G HN 0.796 nan 8.290 nan 0.000 0.574 57 R N -0.482 120.064 120.500 0.077 0.000 2.523 57 R HA 0.080 4.420 4.340 0.001 0.000 0.281 57 R C -0.685 175.751 176.300 0.227 0.000 0.969 57 R CA 0.360 56.524 56.100 0.107 0.000 1.093 57 R CB 0.229 30.568 30.300 0.065 0.000 0.917 57 R HN 0.479 nan 8.270 nan 0.000 0.408 58 W N 5.293 126.555 121.300 -0.063 0.000 3.405 58 W HA 0.212 4.872 4.660 0.000 0.000 0.329 58 W C -2.542 173.934 176.519 -0.073 0.000 1.142 58 W CA -2.265 55.023 57.345 -0.094 0.000 1.235 58 W CB 1.898 31.302 29.460 -0.093 0.000 1.341 58 W HN 0.442 nan 8.180 nan 0.000 0.481 59 P HA -0.047 nan 4.420 nan 0.000 0.264 59 P C 0.613 177.790 177.300 -0.204 0.000 1.193 59 P CA 0.655 63.575 63.100 -0.300 0.000 0.763 59 P CB 1.712 33.169 31.700 -0.405 0.000 0.810 60 S N 2.779 118.439 115.700 -0.067 0.000 2.372 60 S HA -0.133 4.338 4.470 0.001 0.000 0.227 60 S C 0.920 175.512 174.600 -0.012 0.000 1.044 60 S CA 1.056 59.250 58.200 -0.011 0.000 1.050 60 S CB -0.366 62.825 63.200 -0.014 0.000 0.901 60 S HN 0.474 nan 8.310 nan 0.000 0.447 61 I N 0.295 120.840 120.570 -0.043 0.000 2.647 61 I HA 0.484 4.654 4.170 0.001 0.000 0.295 61 I C -1.048 175.024 176.117 -0.074 0.000 1.078 61 I CA -0.611 60.673 61.300 -0.026 0.000 1.048 61 I CB 2.275 40.285 38.000 0.017 0.000 1.239 61 I HN 0.042 nan 8.210 nan 0.000 0.421 62 I N 4.405 124.946 120.570 -0.048 0.000 2.436 62 I HA 0.439 4.609 4.170 0.001 0.000 0.289 62 I C -1.015 175.098 176.117 -0.007 0.000 1.010 62 I CA -0.455 60.813 61.300 -0.053 0.000 1.098 62 I CB 1.637 39.612 38.000 -0.043 0.000 1.266 62 I HN 0.476 nan 8.210 nan 0.000 0.434 63 C N 6.967 126.250 119.300 -0.029 0.000 2.411 63 C HA 0.709 5.169 4.460 0.001 0.000 0.330 63 C C -0.048 174.910 174.990 -0.053 0.000 1.224 63 C CA -0.705 58.294 59.018 -0.031 0.000 1.770 63 C CB 0.814 28.532 27.740 -0.036 0.000 2.297 63 C HN 0.564 nan 8.230 nan 0.000 0.507 64 I N 2.006 122.530 120.570 -0.077 0.000 2.548 64 I HA 0.207 4.377 4.170 0.001 0.000 0.287 64 I C -0.955 175.081 176.117 -0.134 0.000 1.103 64 I CA -0.137 61.094 61.300 -0.114 0.000 1.049 64 I CB 1.670 39.569 38.000 -0.169 0.000 1.232 64 I HN 0.568 nan 8.210 nan 0.000 0.429 65 D N 5.410 125.740 120.400 -0.116 0.000 2.383 65 D HA 0.217 4.857 4.640 0.001 0.000 0.252 65 D C 0.935 177.149 176.300 -0.142 0.000 1.166 65 D CA 0.293 54.227 54.000 -0.111 0.000 0.879 65 D CB 1.204 41.958 40.800 -0.077 0.000 1.164 65 D HN 0.417 nan 8.370 nan 0.000 0.462 66 I N 2.771 123.250 120.570 -0.152 0.000 2.099 66 I HA -0.234 3.936 4.170 0.001 0.000 0.239 66 I C 0.873 176.944 176.117 -0.076 0.000 1.066 66 I CA 0.840 62.038 61.300 -0.170 0.000 1.324 66 I CB -0.154 37.783 38.000 -0.106 0.000 1.037 66 I HN 0.396 nan 8.210 nan 0.000 0.401 67 N N 2.667 121.346 118.700 -0.035 0.000 2.411 67 N HA 0.359 5.099 4.740 0.001 0.000 0.259 67 N C -0.692 174.804 175.510 -0.023 0.000 1.103 67 N CA 0.389 53.432 53.050 -0.010 0.000 0.954 67 N CB 1.529 40.019 38.487 0.006 0.000 1.085 67 N HN 0.218 nan 8.380 nan 0.000 0.485 68 M N 1.808 121.396 119.600 -0.020 0.000 2.413 68 M HA 0.299 4.779 4.480 0.001 0.000 0.287 68 M C -2.765 173.528 176.300 -0.013 0.000 1.186 68 M CA -1.666 53.620 55.300 -0.023 0.000 0.927 68 M CB 3.122 35.697 32.600 -0.041 0.000 1.715 68 M HN 0.127 nan 8.290 nan 0.000 0.478 69 P HA 0.359 nan 4.420 nan 0.000 0.267 69 P C 0.079 177.375 177.300 -0.006 0.000 1.205 69 P CA 0.758 63.855 63.100 -0.005 0.000 0.765 69 P CB 0.505 32.202 31.700 -0.005 0.000 0.828 70 G N 2.876 111.675 108.800 -0.002 0.000 2.568 70 G HA2 -0.191 3.769 3.960 0.001 0.000 0.222 70 G HA3 -0.191 3.769 3.960 0.001 0.000 0.222 70 G C -0.132 174.766 174.900 -0.002 0.000 1.321 70 G CA -0.314 44.785 45.100 -0.002 0.000 0.893 70 G HN 0.776 nan 8.290 nan 0.000 0.569 71 I N 0.143 120.710 120.570 -0.005 0.000 2.775 71 I HA 0.366 4.536 4.170 0.001 0.000 0.290 71 I C 0.751 176.856 176.117 -0.020 0.000 1.203 71 I CA 0.010 61.306 61.300 -0.007 0.000 1.433 71 I CB 0.223 38.215 38.000 -0.014 0.000 1.354 71 I HN 0.900 nan 8.210 nan 0.000 0.579 72 N N 4.421 123.118 118.700 -0.005 0.000 2.431 72 N HA 0.292 5.032 4.740 0.001 0.000 0.289 72 N C 1.035 176.491 175.510 -0.090 0.000 1.277 72 N CA -0.095 52.941 53.050 -0.022 0.000 0.972 72 N CB 0.034 38.542 38.487 0.035 0.000 1.143 72 N HN 0.721 nan 8.380 nan 0.000 0.578 73 G N -1.441 107.251 108.800 -0.180 0.000 2.421 73 G HA2 -0.139 3.821 3.960 0.001 0.000 0.217 73 G HA3 -0.139 3.821 3.960 0.001 0.000 0.217 73 G C 0.829 175.514 174.900 -0.358 0.000 1.143 73 G CA -0.008 44.895 45.100 -0.330 0.000 0.784 73 G HN 0.656 nan 8.290 nan 0.000 0.541 74 W N 1.059 122.312 121.300 -0.078 0.000 2.354 74 W HA 0.042 4.702 4.660 0.001 0.000 0.315 74 W C 2.709 179.163 176.519 -0.109 0.000 1.206 74 W CA 0.983 58.280 57.345 -0.080 0.000 1.290 74 W CB -0.137 29.296 29.460 -0.045 0.000 1.152 74 W HN 0.243 nan 8.180 nan 0.000 0.489 75 E N 0.113 120.386 120.200 0.122 0.000 2.118 75 E HA -0.261 4.089 4.350 0.001 0.000 0.195 75 E C 1.999 178.547 176.600 -0.087 0.000 0.992 75 E CA 1.503 57.917 56.400 0.023 0.000 0.804 75 E CB -0.545 29.167 29.700 0.021 0.000 0.741 75 E HN 0.162 nan 8.360 nan 0.000 0.458 76 L N 0.906 122.017 121.223 -0.187 0.000 2.056 76 L HA -0.130 4.211 4.340 0.001 0.000 0.207 76 L C 2.010 178.503 176.870 -0.629 0.000 1.078 76 L CA 1.462 56.081 54.840 -0.368 0.000 0.749 76 L CB -0.187 41.613 42.059 -0.432 0.000 0.901 76 L HN 0.110 nan 8.230 nan 0.000 0.433 77 I N -0.409 119.847 120.570 -0.523 0.000 2.179 77 I HA -0.293 3.878 4.170 0.001 0.000 0.242 77 I C 1.980 177.926 176.117 -0.285 0.000 1.088 77 I CA 1.374 62.374 61.300 -0.499 0.000 1.357 77 I CB -0.475 37.406 38.000 -0.198 0.000 1.051 77 I HN 0.263 nan 8.210 nan 0.000 0.409 78 D N 0.602 120.943 120.400 -0.098 0.000 2.203 78 D HA -0.185 4.455 4.640 0.001 0.000 0.199 78 D C 2.213 178.497 176.300 -0.027 0.000 0.997 78 D CA 1.310 55.294 54.000 -0.027 0.000 0.863 78 D CB -0.121 40.690 40.800 0.020 0.000 0.928 78 D HN 0.341 nan 8.370 nan 0.000 0.458 79 L N -0.695 120.503 121.223 -0.041 0.000 2.162 79 L HA -0.057 4.283 4.340 0.001 0.000 0.205 79 L C 2.186 179.165 176.870 0.182 0.000 1.086 79 L CA 0.161 55.043 54.840 0.071 0.000 0.778 79 L CB -0.148 41.959 42.059 0.079 0.000 0.928 79 L HN -0.068 nan 8.230 nan 0.000 0.446 80 F N 1.091 120.944 119.950 -0.163 0.000 2.091 80 F HA -0.256 4.272 4.527 0.000 0.000 0.299 80 F C 2.423 178.026 175.800 -0.328 0.000 1.103 80 F CA 1.196 59.031 58.000 -0.275 0.000 1.228 80 F CB -0.773 37.705 39.000 -0.870 0.000 0.984 80 F HN -0.009 nan 8.300 nan 0.000 0.477 81 K N -0.440 119.832 120.400 -0.213 0.000 2.520 81 K HA -0.221 4.099 4.320 0.001 0.000 0.197 81 K C 1.574 178.276 176.600 0.171 0.000 1.043 81 K CA 1.244 57.574 56.287 0.072 0.000 0.944 81 K CB -0.102 32.439 32.500 0.067 0.000 0.770 81 K HN 0.292 nan 8.250 nan 0.000 0.480 82 Q N -1.802 118.073 119.800 0.126 0.000 2.126 82 Q HA 0.042 4.383 4.340 0.001 0.000 0.233 82 Q C 0.946 176.965 176.000 0.032 0.000 0.788 82 Q CA 0.072 55.926 55.803 0.085 0.000 0.968 82 Q CB 0.604 29.376 28.738 0.057 0.000 1.163 82 Q HN 0.207 nan 8.270 nan 0.000 0.471 83 H N -1.632 117.380 119.070 -0.098 0.000 2.735 83 H HA 0.299 4.855 4.556 0.001 0.000 0.250 83 H C -0.147 174.951 175.328 -0.384 0.000 0.948 83 H CA 0.507 56.343 56.048 -0.354 0.000 1.137 83 H CB 0.653 30.037 29.762 -0.631 0.000 1.440 83 H HN 0.240 nan 8.280 nan 0.000 0.444 84 F N 0.908 121.000 119.950 0.237 0.000 2.764 84 F HA 0.206 4.733 4.527 0.000 0.000 0.310 84 F C 1.848 177.813 175.800 0.275 0.000 1.124 84 F CA -0.210 57.885 58.000 0.158 0.000 1.252 84 F CB 0.810 39.852 39.000 0.070 0.000 1.010 84 F HN -0.066 nan 8.300 nan 0.000 0.518 85 Q N 0.592 120.658 119.800 0.443 0.000 2.248 85 Q HA -0.164 4.177 4.340 0.001 0.000 0.208 85 Q C -0.628 175.463 176.000 0.153 0.000 0.984 85 Q CA 1.408 57.460 55.803 0.415 0.000 0.875 85 Q CB -1.277 27.642 28.738 0.302 0.000 0.910 85 Q HN 0.352 nan 8.270 nan 0.000 0.433 86 P HA -0.223 nan 4.420 nan 0.000 0.222 86 P C 0.958 178.157 177.300 -0.168 0.000 1.159 86 P CA 1.561 64.629 63.100 -0.053 0.000 0.920 86 P CB -0.089 31.570 31.700 -0.067 0.000 0.793 87 M N -1.753 117.705 119.600 -0.236 0.000 2.505 87 M HA 0.082 4.563 4.480 0.001 0.000 0.230 87 M C 1.738 177.827 176.300 -0.352 0.000 1.153 87 M CA 0.467 55.501 55.300 -0.444 0.000 0.997 87 M CB -0.722 31.234 32.600 -1.073 0.000 1.606 87 M HN 0.010 nan 8.290 nan 0.000 0.481 88 K N 2.481 122.613 120.400 -0.446 0.000 2.063 88 K HA -0.155 4.165 4.320 0.001 0.000 0.208 88 K C 1.097 177.292 176.600 -0.675 0.000 1.048 88 K CA 1.687 57.302 56.287 -1.120 0.000 0.928 88 K CB 0.065 32.021 32.500 -0.906 0.000 0.713 88 K HN 0.601 nan 8.250 nan 0.000 0.442 89 N N -0.669 117.819 118.700 -0.354 0.000 2.214 89 N HA 0.005 4.746 4.740 0.001 0.000 0.214 89 N C 0.795 176.242 175.510 -0.105 0.000 1.132 89 N CA -0.130 52.799 53.050 -0.203 0.000 0.856 89 N CB 0.551 38.945 38.487 -0.156 0.000 1.020 89 N HN -0.040 nan 8.380 nan 0.000 0.509 90 K N 1.557 121.894 120.400 -0.105 0.000 2.404 90 K HA 0.113 4.433 4.320 0.001 0.000 0.194 90 K C -0.082 176.632 176.600 0.189 0.000 1.023 90 K CA 0.008 56.283 56.287 -0.020 0.000 1.094 90 K CB 0.317 32.729 32.500 -0.146 0.000 0.841 90 K HN 0.231 nan 8.250 nan 0.000 0.523 91 S N -0.307 115.535 115.700 0.237 0.000 2.566 91 S HA 0.553 5.024 4.470 0.001 0.000 0.298 91 S C -0.421 174.276 174.600 0.161 0.000 1.083 91 S CA -1.059 57.330 58.200 0.315 0.000 0.978 91 S CB 1.680 65.214 63.200 0.556 0.000 1.073 91 S HN -0.071 nan 8.310 nan 0.000 0.491 92 I N 2.454 123.099 120.570 0.124 0.000 2.355 92 I HA 0.379 4.549 4.170 0.001 0.000 0.288 92 I C -0.871 175.309 176.117 0.106 0.000 0.999 92 I CA -0.739 60.617 61.300 0.092 0.000 1.163 92 I CB 1.304 39.332 38.000 0.046 0.000 1.316 92 I HN 0.492 nan 8.210 nan 0.000 0.454 93 V N 5.748 125.754 119.914 0.153 0.000 2.378 93 V HA 0.326 4.446 4.120 0.001 0.000 0.288 93 V C -0.112 176.075 176.094 0.155 0.000 1.016 93 V CA -0.564 61.842 62.300 0.176 0.000 0.840 93 V CB 2.064 34.068 31.823 0.301 0.000 0.994 93 V HN 0.866 nan 8.190 nan 0.000 0.431 94 C N 7.139 126.503 119.300 0.107 0.000 2.322 94 C HA 0.781 5.242 4.460 0.001 0.000 0.324 94 C C -0.411 174.605 174.990 0.044 0.000 1.284 94 C CA -0.459 58.631 59.018 0.121 0.000 1.606 94 C CB 0.350 28.146 27.740 0.093 0.000 2.251 94 C HN 0.795 nan 8.230 nan 0.000 0.502 95 L N 5.873 127.119 121.223 0.037 0.000 2.322 95 L HA 0.755 5.095 4.340 0.001 0.000 0.279 95 L C -0.348 176.455 176.870 -0.111 0.000 1.036 95 L CA 0.098 54.902 54.840 -0.059 0.000 0.807 95 L CB 1.583 43.606 42.059 -0.061 0.000 1.226 95 L HN 0.597 nan 8.230 nan 0.000 0.433 96 L N 1.758 122.883 121.223 -0.163 0.000 2.371 96 L HA 0.792 5.133 4.340 0.001 0.000 0.262 96 L C -0.523 176.220 176.870 -0.211 0.000 1.006 96 L CA -0.208 54.497 54.840 -0.225 0.000 0.818 96 L CB 2.260 44.233 42.059 -0.143 0.000 1.354 96 L HN 0.550 nan 8.230 nan 0.000 0.415 97 S N -0.437 115.112 115.700 -0.252 0.000 2.566 97 S HA 0.339 4.809 4.470 0.001 0.000 0.273 97 S C 0.475 175.005 174.600 -0.116 0.000 1.157 97 S CA -0.389 57.735 58.200 -0.127 0.000 0.938 97 S CB 1.755 64.922 63.200 -0.056 0.000 1.087 97 S HN 0.568 nan 8.310 nan 0.000 0.474 98 S N 2.498 118.160 115.700 -0.063 0.000 2.368 98 S HA -0.056 4.415 4.470 0.001 0.000 0.226 98 S C 0.948 175.521 174.600 -0.045 0.000 1.044 98 S CA 1.704 59.873 58.200 -0.051 0.000 1.062 98 S CB -0.258 62.926 63.200 -0.026 0.000 0.931 98 S HN 0.763 nan 8.310 nan 0.000 0.440 99 S N 0.678 116.369 115.700 -0.015 0.000 2.462 99 S HA 0.527 4.998 4.470 0.001 0.000 0.294 99 S C -0.827 173.795 174.600 0.036 0.000 1.144 99 S CA -0.783 57.420 58.200 0.005 0.000 1.088 99 S CB 0.685 63.899 63.200 0.023 0.000 1.009 99 S HN 0.174 nan 8.310 nan 0.000 0.484 100 L N 4.544 125.788 121.223 0.035 0.000 2.326 100 L HA 0.514 4.855 4.340 0.001 0.000 0.278 100 L C -0.167 176.814 176.870 0.185 0.000 1.092 100 L CA 0.267 55.170 54.840 0.104 0.000 0.810 100 L CB 1.207 43.293 42.059 0.044 0.000 1.153 100 L HN 0.833 nan 8.230 nan 0.000 0.439 101 D N 3.311 123.898 120.400 0.311 0.000 2.738 101 D HA 0.469 5.109 4.640 0.001 0.000 0.237 101 D C -2.335 174.022 176.300 0.094 0.000 1.123 101 D CA -1.639 52.460 54.000 0.165 0.000 0.856 101 D CB 2.322 43.196 40.800 0.124 0.000 1.552 101 D HN 0.187 nan 8.370 nan 0.000 0.480 102 P HA -0.182 nan 4.420 nan 0.000 0.215 102 P C 1.218 178.484 177.300 -0.056 0.000 1.157 102 P CA 1.037 64.135 63.100 -0.003 0.000 0.874 102 P CB 0.205 31.907 31.700 0.002 0.000 0.790 103 R N -0.014 120.453 120.500 -0.055 0.000 2.122 103 R HA -0.167 4.174 4.340 0.001 0.000 0.236 103 R C 1.994 178.198 176.300 -0.160 0.000 1.129 103 R CA 1.996 58.037 56.100 -0.099 0.000 0.925 103 R CB -1.614 28.635 30.300 -0.084 0.000 0.850 103 R HN 0.192 nan 8.270 nan 0.000 0.431 104 D N -0.223 120.094 120.400 -0.138 0.000 2.149 104 D HA -0.184 4.457 4.640 0.001 0.000 0.198 104 D C 1.885 177.907 176.300 -0.464 0.000 0.990 104 D CA 1.063 54.959 54.000 -0.173 0.000 0.839 104 D CB -0.180 40.616 40.800 -0.007 0.000 0.948 104 D HN 0.334 nan 8.370 nan 0.000 0.460 105 Q N 0.135 119.614 119.800 -0.536 0.000 2.050 105 Q HA -0.124 4.216 4.340 0.001 0.000 0.202 105 Q C 2.113 178.005 176.000 -0.181 0.000 0.980 105 Q CA 1.687 57.236 55.803 -0.424 0.000 0.840 105 Q CB -0.082 28.576 28.738 -0.134 0.000 0.898 105 Q HN 0.244 nan 8.270 nan 0.000 0.424 106 A N 1.025 123.762 122.820 -0.138 0.000 1.908 106 A HA -0.260 4.060 4.320 0.001 0.000 0.218 106 A C 1.874 179.403 177.584 -0.091 0.000 1.181 106 A CA 1.902 53.884 52.037 -0.091 0.000 0.627 106 A CB -0.438 18.507 19.000 -0.091 0.000 0.818 106 A HN 0.351 nan 8.150 nan 0.000 0.445 107 K N -0.028 120.273 120.400 -0.166 0.000 2.026 107 K HA -0.021 4.299 4.320 0.001 0.000 0.208 107 K C 2.324 178.959 176.600 0.058 0.000 1.048 107 K CA 1.132 57.287 56.287 -0.219 0.000 0.929 107 K CB -0.478 31.583 32.500 -0.732 0.000 0.713 107 K HN 0.395 nan 8.250 nan 0.000 0.439 108 A N 2.500 125.483 122.820 0.272 0.000 1.884 108 A HA -0.283 4.037 4.320 0.001 0.000 0.219 108 A C 2.093 179.792 177.584 0.193 0.000 1.197 108 A CA 1.975 54.209 52.037 0.328 0.000 0.637 108 A CB -0.562 18.556 19.000 0.198 0.000 0.827 108 A HN 0.369 nan 8.150 nan 0.000 0.450 109 E N -0.161 120.101 120.200 0.104 0.000 2.058 109 E HA -0.158 4.192 4.350 0.001 0.000 0.194 109 E C 2.399 179.049 176.600 0.083 0.000 0.997 109 E CA 0.987 57.437 56.400 0.084 0.000 0.801 109 E CB -0.484 29.242 29.700 0.042 0.000 0.746 109 E HN 0.620 nan 8.360 nan 0.000 0.450 110 A N 1.978 124.833 122.820 0.058 0.000 1.848 110 A HA -0.185 4.135 4.320 0.001 0.000 0.217 110 A C 1.691 179.337 177.584 0.104 0.000 1.220 110 A CA 1.397 53.465 52.037 0.053 0.000 0.645 110 A CB -0.906 18.099 19.000 0.009 0.000 0.842 110 A HN 0.271 nan 8.150 nan 0.000 0.451 111 S N -0.047 115.746 115.700 0.156 0.000 2.573 111 S HA 0.005 4.475 4.470 0.001 0.000 0.297 111 S C 0.235 174.973 174.600 0.229 0.000 1.280 111 S CA 0.313 58.656 58.200 0.237 0.000 1.061 111 S CB 0.110 63.526 63.200 0.361 0.000 0.812 111 S HN 0.371 nan 8.310 nan 0.000 0.500 112 D N 3.251 123.781 120.400 0.217 0.000 2.339 112 D HA 0.123 4.763 4.640 0.001 0.000 0.217 112 D C 0.774 177.113 176.300 0.065 0.000 1.050 112 D CA 0.412 54.480 54.000 0.113 0.000 0.856 112 D CB 0.014 40.837 40.800 0.039 0.000 0.922 112 D HN 0.759 nan 8.370 nan 0.000 0.518 113 W N 0.329 121.734 121.300 0.175 0.000 2.640 113 W HA 0.125 4.785 4.660 0.000 0.000 0.268 113 W C 0.688 177.326 176.519 0.200 0.000 1.263 113 W CA 0.169 57.641 57.345 0.212 0.000 1.344 113 W CB 0.676 30.293 29.460 0.261 0.000 1.093 113 W HN -0.270 nan 8.180 nan 0.000 0.603 114 V N 1.994 122.154 119.914 0.411 0.000 2.347 114 V HA 0.232 4.353 4.120 0.001 0.000 0.280 114 V C 0.156 176.402 176.094 0.253 0.000 1.021 114 V CA -0.434 62.051 62.300 0.309 0.000 0.847 114 V CB 1.179 33.158 31.823 0.261 0.000 0.990 114 V HN -0.019 nan 8.190 nan 0.000 0.444 115 D N 5.382 125.923 120.400 0.236 0.000 2.339 115 D HA 0.161 4.802 4.640 0.001 0.000 0.217 115 D C -0.609 175.908 176.300 0.361 0.000 1.050 115 D CA 0.985 55.119 54.000 0.224 0.000 0.856 115 D CB 0.484 41.371 40.800 0.145 0.000 0.922 115 D HN 0.581 nan 8.370 nan 0.000 0.518 116 Y N -0.606 119.768 120.300 0.122 0.000 2.717 116 Y HA 0.270 4.820 4.550 0.001 0.000 0.345 116 Y C -2.155 173.852 175.900 0.178 0.000 1.187 116 Y CA -1.519 56.655 58.100 0.122 0.000 1.128 116 Y CB 0.957 39.454 38.460 0.062 0.000 1.360 116 Y HN -0.168 nan 8.280 nan 0.000 0.467 117 Y N 4.791 124.989 120.300 -0.171 0.000 2.307 117 Y HA 0.656 5.206 4.550 0.001 0.000 0.323 117 Y C -1.729 174.056 175.900 -0.192 0.000 1.100 117 Y CA -0.782 57.254 58.100 -0.107 0.000 1.140 117 Y CB 0.848 39.278 38.460 -0.050 0.000 1.159 117 Y HN 0.582 nan 8.280 nan 0.000 0.436 118 V N 1.458 121.073 119.914 -0.499 0.000 3.156 118 V HA 0.742 4.862 4.120 0.001 0.000 0.310 118 V C -0.126 175.701 176.094 -0.446 0.000 1.234 118 V CA -0.758 61.281 62.300 -0.435 0.000 1.065 118 V CB 1.238 32.936 31.823 -0.208 0.000 1.088 118 V HN 0.701 nan 8.190 nan 0.000 0.451 119 S N -0.286 115.246 115.700 -0.280 0.000 2.640 119 S HA 0.516 4.986 4.470 0.001 0.000 0.262 119 S C -0.155 174.356 174.600 -0.148 0.000 1.232 119 S CA -0.441 57.636 58.200 -0.204 0.000 0.988 119 S CB 0.680 63.801 63.200 -0.132 0.000 1.034 119 S HN 0.771 nan 8.310 nan 0.000 0.569 120 K N 1.323 121.659 120.400 -0.106 0.000 2.259 120 K HA 0.540 4.860 4.320 0.001 0.000 0.249 120 K C -2.251 174.314 176.600 -0.058 0.000 0.942 120 K CA -1.792 54.447 56.287 -0.080 0.000 0.816 120 K CB 1.239 33.698 32.500 -0.068 0.000 1.155 120 K HN 0.536 nan 8.250 nan 0.000 0.428 121 P HA 0.176 nan 4.420 nan 0.000 0.277 121 P C -0.373 176.890 177.300 -0.061 0.000 1.271 121 P CA -0.605 62.461 63.100 -0.057 0.000 0.795 121 P CB 0.525 32.192 31.700 -0.055 0.000 1.101 122 L N 0.282 121.468 121.223 -0.062 0.000 2.640 122 L HA -0.031 4.310 4.340 0.001 0.000 0.300 122 L C 1.426 178.260 176.870 -0.059 0.000 1.259 122 L CA 0.653 55.458 54.840 -0.059 0.000 0.879 122 L CB -0.524 41.496 42.059 -0.065 0.000 1.125 122 L HN 0.624 nan 8.230 nan 0.000 0.507 123 T N -0.565 113.958 114.554 -0.052 0.000 2.937 123 T HA 0.599 4.949 4.350 0.001 0.000 0.283 123 T C 0.863 175.523 174.700 -0.066 0.000 1.012 123 T CA -0.306 61.763 62.100 -0.051 0.000 0.997 123 T CB 1.764 70.611 68.868 -0.035 0.000 1.136 123 T HN 0.558 nan 8.240 nan 0.000 0.551 124 A N 0.607 123.392 122.820 -0.058 0.000 1.968 124 A HA 0.007 4.327 4.320 0.001 0.000 0.217 124 A C 2.212 179.744 177.584 -0.086 0.000 1.169 124 A CA 1.670 53.664 52.037 -0.071 0.000 0.638 124 A CB -1.404 17.570 19.000 -0.043 0.000 0.812 124 A HN 0.901 nan 8.150 nan 0.000 0.446 125 N N 0.374 119.043 118.700 -0.052 0.000 2.084 125 N HA -0.101 4.639 4.740 0.001 0.000 0.190 125 N C 1.763 177.235 175.510 -0.063 0.000 1.030 125 N CA 1.946 54.971 53.050 -0.041 0.000 0.849 125 N CB -0.327 38.158 38.487 -0.003 0.000 1.012 125 N HN 0.342 nan 8.380 nan 0.000 0.423 126 A N 0.335 123.138 122.820 -0.029 0.000 1.902 126 A HA -0.049 4.272 4.320 0.001 0.000 0.217 126 A C 2.277 179.734 177.584 -0.210 0.000 1.181 126 A CA 0.983 53.034 52.037 0.023 0.000 0.623 126 A CB -0.833 18.232 19.000 0.108 0.000 0.818 126 A HN 0.373 nan 8.150 nan 0.000 0.443 127 L N -0.630 120.418 121.223 -0.292 0.000 2.131 127 L HA -0.212 4.128 4.340 0.001 0.000 0.210 127 L C 2.271 178.536 176.870 -1.007 0.000 1.092 127 L CA 1.467 55.939 54.840 -0.615 0.000 0.759 127 L CB -0.511 41.231 42.059 -0.528 0.000 0.903 127 L HN 0.481 nan 8.230 nan 0.000 0.435 128 N N -0.333 118.046 118.700 -0.535 0.000 2.142 128 N HA -0.160 4.581 4.740 0.001 0.000 0.186 128 N C 1.494 176.859 175.510 -0.242 0.000 1.023 128 N CA 1.288 54.139 53.050 -0.332 0.000 0.852 128 N CB -0.019 38.396 38.487 -0.120 0.000 0.998 128 N HN 0.304 nan 8.380 nan 0.000 0.424 129 N N 0.733 119.282 118.700 -0.251 0.000 2.166 129 N HA -0.088 4.652 4.740 0.001 0.000 0.186 129 N C 1.517 176.839 175.510 -0.312 0.000 1.019 129 N CA 0.718 53.618 53.050 -0.251 0.000 0.856 129 N CB -0.418 37.882 38.487 -0.312 0.000 0.993 129 N HN 0.265 nan 8.380 nan 0.000 0.426 130 L N -0.377 120.592 121.223 -0.424 0.000 2.046 130 L HA -0.162 4.179 4.340 0.001 0.000 0.208 130 L C 1.906 178.764 176.870 -0.021 0.000 1.077 130 L CA 1.089 55.755 54.840 -0.289 0.000 0.747 130 L CB -0.542 41.346 42.059 -0.287 0.000 0.896 130 L HN 0.131 nan 8.230 nan 0.000 0.432 131 Y N 0.338 120.575 120.300 -0.106 0.000 2.145 131 Y HA -0.177 4.374 4.550 0.001 0.000 0.286 131 Y C 2.574 178.438 175.900 -0.061 0.000 1.145 131 Y CA 0.551 58.610 58.100 -0.069 0.000 1.148 131 Y CB -1.236 37.191 38.460 -0.055 0.000 0.981 131 Y HN 0.275 nan 8.280 nan 0.000 0.507 132 N N 0.429 119.183 118.700 0.089 0.000 2.272 132 N HA -0.152 4.589 4.740 0.001 0.000 0.185 132 N C 1.741 177.253 175.510 0.003 0.000 1.014 132 N CA 1.131 54.198 53.050 0.027 0.000 0.870 132 N CB -0.234 38.253 38.487 0.001 0.000 0.975 132 N HN 0.271 nan 8.380 nan 0.000 0.433 133 K N 0.278 120.665 120.400 -0.021 0.000 2.116 133 K HA 0.121 4.442 4.320 0.001 0.000 0.203 133 K C 1.753 178.356 176.600 0.005 0.000 1.052 133 K CA 0.242 56.515 56.287 -0.022 0.000 0.952 133 K CB -0.018 32.444 32.500 -0.063 0.000 0.729 133 K HN -0.117 nan 8.250 nan 0.000 0.446 134 V N 1.030 120.959 119.914 0.025 0.000 2.626 134 V HA -0.150 3.970 4.120 0.001 0.000 0.252 134 V C 1.831 177.935 176.094 0.017 0.000 1.067 134 V CA 1.328 63.644 62.300 0.027 0.000 1.081 134 V CB -0.304 31.541 31.823 0.036 0.000 0.686 134 V HN 0.281 nan 8.190 nan 0.000 0.468 135 L N -0.259 120.976 121.223 0.019 0.000 2.249 135 L HA 0.084 4.425 4.340 0.001 0.000 0.207 135 L C 1.365 178.240 176.870 0.007 0.000 1.090 135 L CA 0.675 55.522 54.840 0.010 0.000 0.802 135 L CB -0.424 41.642 42.059 0.012 0.000 0.947 135 L HN 0.349 nan 8.230 nan 0.000 0.453 136 N N 0.875 119.579 118.700 0.008 0.000 2.362 136 N HA 0.050 4.791 4.740 0.001 0.000 0.211 136 N C 0.772 176.284 175.510 0.003 0.000 1.170 136 N CA 0.312 53.365 53.050 0.005 0.000 0.828 136 N CB -0.519 37.971 38.487 0.005 0.000 1.034 136 N HN 0.346 nan 8.380 nan 0.000 0.475 137 E N 0.000 120.202 120.200 0.004 0.000 2.725 137 E HA 0.000 4.350 4.350 0.001 0.000 0.291 137 E CA 0.000 56.402 56.400 0.003 0.000 0.976 137 E CB 0.000 29.703 29.700 0.005 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440