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 1r28_1_B DATA FIRST_RESID 7 DATA SEQUENCE SQIQFTRHAS DVLLNLNRLR SRDILTDVVI VVSREQFRAH KTVLMACSGL DATA SEQUENCE FYSIFTDQLK RNLSVINLDP EINPEGFNIL LDFMYTSRLN LREGNIMAVM DATA SEQUENCE ATAMYLQMEH VVDTCRKFIK AS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.609 174.600 0.016 0.000 1.055 7 S CA 0.000 58.206 58.200 0.010 0.000 1.107 7 S CB 0.000 63.206 63.200 0.009 0.000 0.593 8 Q N 3.161 122.971 119.800 0.016 0.000 2.368 8 Q HA 0.574 4.916 4.340 0.003 0.000 0.263 8 Q C -0.694 175.322 176.000 0.027 0.000 1.009 8 Q CA -0.767 55.051 55.803 0.026 0.000 0.818 8 Q CB 1.346 30.098 28.738 0.024 0.000 1.239 8 Q HN 0.549 nan 8.270 nan 0.000 0.464 9 I N 2.002 122.600 120.570 0.048 0.000 2.428 9 I HA 0.331 4.503 4.170 0.003 0.000 0.296 9 I C -0.517 175.640 176.117 0.066 0.000 0.985 9 I CA -0.332 60.986 61.300 0.031 0.000 1.260 9 I CB 1.823 39.848 38.000 0.041 0.000 1.389 9 I HN 0.738 nan 8.210 nan 0.000 0.484 10 Q N 5.311 125.098 119.800 -0.022 0.000 2.222 10 Q HA 0.460 4.802 4.340 0.003 0.000 0.252 10 Q C -1.831 174.101 176.000 -0.113 0.000 0.926 10 Q CA 0.200 56.011 55.803 0.013 0.000 0.899 10 Q CB 1.032 29.765 28.738 -0.009 0.000 1.250 10 Q HN 0.563 nan 8.270 nan 0.000 0.441 11 F N 2.270 122.227 119.950 0.012 0.000 2.564 11 F HA 0.181 4.709 4.527 0.002 0.000 0.329 11 F C 1.067 176.905 175.800 0.063 0.000 1.458 11 F CA -0.287 57.732 58.000 0.032 0.000 1.117 11 F CB 0.828 39.839 39.000 0.019 0.000 1.383 11 F HN 0.818 nan 8.300 nan 0.000 0.571 12 T N -2.638 111.988 114.554 0.120 0.000 2.896 12 T HA -0.297 4.055 4.350 0.003 0.000 0.270 12 T C 1.838 176.601 174.700 0.105 0.000 1.104 12 T CA 1.709 63.863 62.100 0.091 0.000 1.115 12 T CB -0.342 68.547 68.868 0.035 0.000 0.843 12 T HN 0.604 nan 8.240 nan 0.000 0.523 13 R N -0.464 120.125 120.500 0.148 0.000 2.308 13 R HA 0.218 4.560 4.340 0.003 0.000 0.202 13 R C 2.283 178.679 176.300 0.161 0.000 0.898 13 R CA 0.184 56.361 56.100 0.129 0.000 1.046 13 R CB -0.739 29.632 30.300 0.118 0.000 1.026 13 R HN 0.529 nan 8.270 nan 0.000 0.512 14 H N 1.774 120.925 119.070 0.135 0.000 2.267 14 H HA -0.075 4.482 4.556 0.001 0.000 0.297 14 H C 1.898 177.236 175.328 0.017 0.000 1.080 14 H CA 2.111 58.199 56.048 0.066 0.000 1.278 14 H CB 0.128 29.912 29.762 0.037 0.000 1.365 14 H HN 0.311 nan 8.280 nan 0.000 0.489 15 A N 0.722 123.489 122.820 -0.088 0.000 1.884 15 A HA -0.268 4.054 4.320 0.003 0.000 0.219 15 A C 2.762 180.254 177.584 -0.154 0.000 1.197 15 A CA 2.969 54.911 52.037 -0.158 0.000 0.637 15 A CB -1.094 17.884 19.000 -0.036 0.000 0.827 15 A HN 0.704 nan 8.150 nan 0.000 0.450 16 S N -0.685 114.969 115.700 -0.077 0.000 2.428 16 S HA -0.127 4.345 4.470 0.003 0.000 0.230 16 S C 1.419 175.976 174.600 -0.070 0.000 1.014 16 S CA 1.209 59.371 58.200 -0.064 0.000 0.957 16 S CB -0.392 62.794 63.200 -0.024 0.000 0.784 16 S HN 0.511 nan 8.310 nan 0.000 0.499 17 D N 1.805 122.160 120.400 -0.075 0.000 2.097 17 D HA -0.029 4.613 4.640 0.003 0.000 0.195 17 D C 2.161 178.394 176.300 -0.112 0.000 0.989 17 D CA 1.068 55.032 54.000 -0.060 0.000 0.827 17 D CB -0.542 40.249 40.800 -0.015 0.000 0.966 17 D HN 0.300 nan 8.370 nan 0.000 0.456 18 V N 1.177 120.953 119.914 -0.230 0.000 2.287 18 V HA -0.238 3.884 4.120 0.003 0.000 0.248 18 V C 2.542 178.550 176.094 -0.144 0.000 1.053 18 V CA 1.181 63.340 62.300 -0.235 0.000 1.027 18 V CB -0.442 31.153 31.823 -0.380 0.000 0.646 18 V HN 0.134 nan 8.190 nan 0.000 0.447 19 L N -0.377 120.765 121.223 -0.136 0.000 2.017 19 L HA -0.143 4.199 4.340 0.003 0.000 0.208 19 L C 2.238 179.089 176.870 -0.031 0.000 1.073 19 L CA 1.946 56.725 54.840 -0.102 0.000 0.745 19 L CB -0.731 41.259 42.059 -0.115 0.000 0.894 19 L HN 0.334 nan 8.230 nan 0.000 0.432 20 L N -0.137 121.069 121.223 -0.028 0.000 2.043 20 L HA -0.252 4.090 4.340 0.003 0.000 0.212 20 L C 2.172 179.052 176.870 0.016 0.000 1.075 20 L CA 1.905 56.747 54.840 0.003 0.000 0.752 20 L CB -1.044 41.012 42.059 -0.005 0.000 0.891 20 L HN 0.390 nan 8.230 nan 0.000 0.432 21 N N -0.581 118.115 118.700 -0.006 0.000 2.270 21 N HA -0.082 4.660 4.740 0.003 0.000 0.181 21 N C 1.902 177.422 175.510 0.018 0.000 1.016 21 N CA 1.446 54.495 53.050 -0.002 0.000 0.870 21 N CB -0.197 38.276 38.487 -0.024 0.000 0.979 21 N HN 0.408 nan 8.380 nan 0.000 0.431 22 L N 0.947 122.184 121.223 0.022 0.000 2.046 22 L HA -0.117 4.225 4.340 0.003 0.000 0.208 22 L C 2.210 179.240 176.870 0.267 0.000 1.077 22 L CA 0.953 55.837 54.840 0.074 0.000 0.747 22 L CB -0.491 41.571 42.059 0.005 0.000 0.896 22 L HN 0.259 nan 8.230 nan 0.000 0.432 23 N N 0.257 119.125 118.700 0.280 0.000 2.166 23 N HA -0.243 4.500 4.740 0.003 0.000 0.186 23 N C 2.073 177.616 175.510 0.054 0.000 1.019 23 N CA 0.954 54.132 53.050 0.212 0.000 0.856 23 N CB 0.160 38.742 38.487 0.158 0.000 0.993 23 N HN 0.142 nan 8.380 nan 0.000 0.426 24 R N 0.909 121.442 120.500 0.055 0.000 2.081 24 R HA -0.018 4.324 4.340 0.003 0.000 0.235 24 R C 2.257 178.578 176.300 0.035 0.000 1.131 24 R CA 0.994 57.111 56.100 0.027 0.000 0.960 24 R CB -0.250 30.063 30.300 0.021 0.000 0.856 24 R HN 0.255 nan 8.270 nan 0.000 0.436 25 L N -0.152 121.114 121.223 0.073 0.000 2.093 25 L HA -0.120 4.222 4.340 0.003 0.000 0.208 25 L C 2.779 179.739 176.870 0.150 0.000 1.085 25 L CA 1.213 56.123 54.840 0.116 0.000 0.755 25 L CB -0.487 41.645 42.059 0.122 0.000 0.904 25 L HN 0.224 nan 8.230 nan 0.000 0.435 26 R N 0.039 120.610 120.500 0.117 0.000 2.070 26 R HA -0.148 4.194 4.340 0.003 0.000 0.233 26 R C 2.498 178.735 176.300 -0.105 0.000 1.137 26 R CA 1.891 57.929 56.100 -0.104 0.000 0.945 26 R CB -0.278 29.733 30.300 -0.481 0.000 0.845 26 R HN 0.257 nan 8.270 nan 0.000 0.430 27 S N 0.592 116.244 115.700 -0.081 0.000 2.372 27 S HA -0.180 4.292 4.470 0.003 0.000 0.227 27 S C 1.684 176.263 174.600 -0.035 0.000 1.044 27 S CA 1.647 59.815 58.200 -0.054 0.000 1.050 27 S CB -0.226 62.955 63.200 -0.031 0.000 0.901 27 S HN 0.428 nan 8.310 nan 0.000 0.447 28 R N 0.739 121.229 120.500 -0.016 0.000 2.334 28 R HA 0.148 4.490 4.340 0.003 0.000 0.220 28 R C -0.124 176.170 176.300 -0.011 0.000 0.917 28 R CA 0.351 56.445 56.100 -0.009 0.000 1.073 28 R CB -0.103 30.200 30.300 0.003 0.000 1.056 28 R HN 0.193 nan 8.270 nan 0.000 0.506 29 D N 1.039 121.423 120.400 -0.026 0.000 2.708 29 D HA -0.177 4.465 4.640 0.003 0.000 0.236 29 D C -0.930 175.366 176.300 -0.006 0.000 1.146 29 D CA 0.622 54.597 54.000 -0.042 0.000 0.662 29 D CB -0.904 39.868 40.800 -0.046 0.000 1.059 29 D HN 0.301 nan 8.370 nan 0.000 0.428 30 I N 0.843 121.441 120.570 0.046 0.000 2.312 30 I HA 0.188 4.360 4.170 0.003 0.000 0.291 30 I C 1.490 177.707 176.117 0.167 0.000 1.031 30 I CA -0.644 60.702 61.300 0.077 0.000 1.293 30 I CB 0.753 38.793 38.000 0.066 0.000 1.403 30 I HN 0.174 nan 8.210 nan 0.000 0.484 31 L N 3.993 125.279 121.223 0.105 0.000 4.429 31 L HA -0.207 4.135 4.340 0.003 0.000 0.422 31 L C 0.574 177.554 176.870 0.183 0.000 1.149 31 L CA 0.263 55.182 54.840 0.133 0.000 0.972 31 L CB -1.958 40.174 42.059 0.122 0.000 2.059 31 L HN 0.801 nan 8.230 nan 0.000 0.870 32 T N -2.605 111.946 114.554 -0.006 0.000 2.916 32 T HA 0.337 4.689 4.350 0.003 0.000 0.303 32 T C 0.756 175.398 174.700 -0.097 0.000 1.025 32 T CA 0.051 61.991 62.100 -0.266 0.000 1.142 32 T CB 1.205 69.894 68.868 -0.297 0.000 0.947 32 T HN 0.346 nan 8.240 nan 0.000 0.544 33 D N 0.439 120.780 120.400 -0.099 0.000 2.513 33 D HA 0.306 4.948 4.640 0.003 0.000 0.222 33 D C -0.051 176.193 176.300 -0.093 0.000 1.210 33 D CA -0.405 53.549 54.000 -0.077 0.000 0.825 33 D CB 0.105 40.862 40.800 -0.072 0.000 1.037 33 D HN 0.473 nan 8.370 nan 0.000 0.506 34 V N -0.250 119.609 119.914 -0.092 0.000 3.147 34 V HA 0.498 4.620 4.120 0.003 0.000 0.299 34 V C -1.777 174.321 176.094 0.005 0.000 1.302 34 V CA -0.804 61.476 62.300 -0.033 0.000 1.015 34 V CB 2.530 34.329 31.823 -0.040 0.000 1.086 34 V HN -0.085 nan 8.190 nan 0.000 0.437 35 V N 6.378 126.323 119.914 0.052 0.000 2.409 35 V HA 0.556 4.678 4.120 0.003 0.000 0.291 35 V C -0.496 175.671 176.094 0.121 0.000 1.020 35 V CA -0.615 61.729 62.300 0.073 0.000 0.848 35 V CB 1.634 33.481 31.823 0.041 0.000 0.990 35 V HN 0.618 nan 8.190 nan 0.000 0.430 36 I N 5.653 126.329 120.570 0.177 0.000 2.331 36 I HA 0.379 4.551 4.170 0.003 0.000 0.292 36 I C 0.022 176.236 176.117 0.162 0.000 0.998 36 I CA -0.507 60.886 61.300 0.156 0.000 1.267 36 I CB 1.550 39.615 38.000 0.109 0.000 1.386 36 I HN 0.223 nan 8.210 nan 0.000 0.476 37 V N 7.553 127.519 119.914 0.086 0.000 2.347 37 V HA 0.375 4.497 4.120 0.003 0.000 0.280 37 V C 0.057 176.177 176.094 0.043 0.000 1.021 37 V CA -0.623 61.728 62.300 0.085 0.000 0.847 37 V CB 1.965 33.819 31.823 0.052 0.000 0.990 37 V HN 0.433 nan 8.190 nan 0.000 0.444 38 V N 4.408 124.389 119.914 0.112 0.000 2.350 38 V HA 0.566 4.688 4.120 0.003 0.000 0.285 38 V C 0.734 176.887 176.094 0.097 0.000 1.014 38 V CA 0.674 63.013 62.300 0.065 0.000 0.831 38 V CB 0.679 32.549 31.823 0.077 0.000 1.000 38 V HN 1.098 nan 8.190 nan 0.000 0.433 39 S N 4.155 119.877 115.700 0.036 0.000 4.159 39 S HA -0.304 4.168 4.470 0.003 0.000 0.541 39 S C 1.463 176.081 174.600 0.030 0.000 1.865 39 S CA 2.368 60.586 58.200 0.030 0.000 4.249 39 S CB -0.651 62.579 63.200 0.050 0.000 0.215 39 S HN 0.854 nan 8.310 nan 0.000 0.455 40 R N 0.882 121.407 120.500 0.040 0.000 2.612 40 R HA 0.316 4.658 4.340 0.003 0.000 0.260 40 R C -0.157 176.146 176.300 0.006 0.000 0.943 40 R CA -0.065 56.046 56.100 0.019 0.000 1.036 40 R CB 0.460 30.764 30.300 0.007 0.000 1.520 40 R HN 0.497 nan 8.270 nan 0.000 0.563 41 E N 1.899 122.114 120.200 0.026 0.000 2.415 41 E HA -0.006 4.346 4.350 0.003 0.000 0.262 41 E C -0.438 176.064 176.600 -0.162 0.000 1.038 41 E CA 0.650 57.002 56.400 -0.080 0.000 0.921 41 E CB 0.656 30.347 29.700 -0.015 0.000 0.950 41 E HN 0.051 nan 8.360 nan 0.000 0.438 42 Q N 1.893 121.450 119.800 -0.405 0.000 2.333 42 Q HA 0.403 4.745 4.340 0.003 0.000 0.267 42 Q C -1.267 174.385 176.000 -0.580 0.000 1.012 42 Q CA -0.467 55.153 55.803 -0.306 0.000 0.824 42 Q CB 1.319 29.962 28.738 -0.157 0.000 1.290 42 Q HN 0.341 nan 8.270 nan 0.000 0.449 43 F N 1.429 121.438 119.950 0.098 0.000 2.496 43 F HA 0.432 4.962 4.527 0.004 0.000 0.341 43 F C 0.083 175.928 175.800 0.076 0.000 1.134 43 F CA -0.859 57.223 58.000 0.137 0.000 0.968 43 F CB 1.301 40.517 39.000 0.360 0.000 1.205 43 F HN 0.212 nan 8.300 nan 0.000 0.436 44 R N 2.342 122.910 120.500 0.113 0.000 2.390 44 R HA 0.834 5.176 4.340 0.003 0.000 0.291 44 R C -0.280 175.989 176.300 -0.051 0.000 1.070 44 R CA -0.417 55.687 56.100 0.005 0.000 1.014 44 R CB 1.152 31.415 30.300 -0.062 0.000 1.007 44 R HN 0.785 nan 8.270 nan 0.000 0.466 45 A N 1.844 124.597 122.820 -0.112 0.000 2.515 45 A HA 0.445 4.767 4.320 0.003 0.000 0.299 45 A C -1.540 175.875 177.584 -0.282 0.000 1.179 45 A CA -0.894 51.038 52.037 -0.176 0.000 0.656 45 A CB 1.281 20.315 19.000 0.058 0.000 1.306 45 A HN 0.709 nan 8.150 nan 0.000 0.459 46 H N 0.897 120.013 119.070 0.076 0.000 2.476 46 H HA 0.315 4.873 4.556 0.004 0.000 0.328 46 H C 0.253 175.481 175.328 -0.166 0.000 1.073 46 H CA -0.388 55.641 56.048 -0.032 0.000 1.229 46 H CB 1.754 31.541 29.762 0.042 0.000 1.432 46 H HN 0.719 nan 8.280 nan 0.000 0.477 47 K N 1.030 121.268 120.400 -0.270 0.000 2.063 47 K HA -0.147 4.175 4.320 0.003 0.000 0.208 47 K C 1.902 178.318 176.600 -0.306 0.000 1.048 47 K CA 2.073 57.958 56.287 -0.670 0.000 0.928 47 K CB 0.029 31.871 32.500 -1.097 0.000 0.713 47 K HN 0.636 nan 8.250 nan 0.000 0.442 48 T N -0.827 113.629 114.554 -0.163 0.000 2.788 48 T HA -0.108 4.244 4.350 0.003 0.000 0.268 48 T C 2.079 176.752 174.700 -0.046 0.000 1.044 48 T CA 1.239 63.291 62.100 -0.079 0.000 1.139 48 T CB -0.607 68.213 68.868 -0.079 0.000 0.867 48 T HN -0.071 nan 8.240 nan 0.000 0.454 49 V N 1.832 121.706 119.914 -0.067 0.000 2.307 49 V HA -0.045 4.077 4.120 0.003 0.000 0.245 49 V C 2.791 178.847 176.094 -0.064 0.000 1.045 49 V CA 1.423 63.633 62.300 -0.149 0.000 1.024 49 V CB -0.797 30.826 31.823 -0.332 0.000 0.651 49 V HN 0.449 nan 8.190 nan 0.000 0.449 50 L N -1.010 120.212 121.223 -0.001 0.000 2.012 50 L HA -0.242 4.100 4.340 0.003 0.000 0.210 50 L C 2.580 179.632 176.870 0.303 0.000 1.073 50 L CA 1.863 56.760 54.840 0.096 0.000 0.748 50 L CB -0.572 41.378 42.059 -0.182 0.000 0.891 50 L HN 0.312 nan 8.230 nan 0.000 0.431 51 M N -0.424 119.360 119.600 0.306 0.000 2.117 51 M HA -0.165 4.317 4.480 0.003 0.000 0.262 51 M C 2.392 178.885 176.300 0.322 0.000 1.065 51 M CA 1.843 57.368 55.300 0.376 0.000 1.114 51 M CB -0.523 32.230 32.600 0.255 0.000 1.361 51 M HN 0.300 nan 8.290 nan 0.000 0.408 52 A N -1.170 121.756 122.820 0.178 0.000 2.168 52 A HA -0.097 4.225 4.320 0.003 0.000 0.215 52 A C 2.019 179.654 177.584 0.084 0.000 1.152 52 A CA 1.077 53.181 52.037 0.112 0.000 0.716 52 A CB -0.671 18.343 19.000 0.023 0.000 0.794 52 A HN 0.625 nan 8.150 nan 0.000 0.465 53 C N -1.584 117.786 119.300 0.118 0.000 2.964 53 C HA 0.382 4.844 4.460 0.003 0.000 0.358 53 C C 1.247 176.342 174.990 0.174 0.000 1.289 53 C CA 0.470 59.560 59.018 0.119 0.000 1.856 53 C CB -0.343 27.452 27.740 0.092 0.000 2.488 53 C HN 0.560 nan 8.230 nan 0.000 0.604 54 S N -0.122 115.723 115.700 0.243 0.000 2.557 54 S HA 0.544 5.016 4.470 0.003 0.000 0.291 54 S C 0.758 175.451 174.600 0.154 0.000 1.116 54 S CA 0.411 58.728 58.200 0.195 0.000 0.992 54 S CB 1.473 64.829 63.200 0.259 0.000 1.028 54 S HN 0.386 nan 8.310 nan 0.000 0.484 55 G N 2.712 111.532 108.800 0.035 0.000 2.422 55 G HA2 -0.128 3.834 3.960 0.003 0.000 0.218 55 G HA3 -0.128 3.834 3.960 0.003 0.000 0.218 55 G C 1.157 176.052 174.900 -0.009 0.000 1.146 55 G CA 1.026 46.130 45.100 0.007 0.000 0.769 55 G HN 0.744 nan 8.290 nan 0.000 0.547 56 L N -0.430 120.697 121.223 -0.161 0.000 2.017 56 L HA 0.149 4.491 4.340 0.003 0.000 0.208 56 L C 2.571 179.270 176.870 -0.285 0.000 1.073 56 L CA 1.599 56.239 54.840 -0.332 0.000 0.745 56 L CB -0.462 41.202 42.059 -0.657 0.000 0.894 56 L HN 0.269 nan 8.230 nan 0.000 0.432 57 F N -2.360 117.540 119.950 -0.083 0.000 2.234 57 F HA -0.233 4.295 4.527 0.002 0.000 0.299 57 F C 2.280 178.043 175.800 -0.061 0.000 1.087 57 F CA 1.085 58.991 58.000 -0.158 0.000 1.340 57 F CB -0.400 38.672 39.000 0.120 0.000 1.031 57 F HN 0.128 nan 8.300 nan 0.000 0.500 58 Y N 0.304 120.698 120.300 0.157 0.000 2.128 58 Y HA -0.336 4.217 4.550 0.005 0.000 0.284 58 Y C 2.759 178.693 175.900 0.056 0.000 1.154 58 Y CA 1.833 60.013 58.100 0.132 0.000 1.149 58 Y CB -0.664 37.841 38.460 0.074 0.000 0.976 58 Y HN 0.028 nan 8.280 nan 0.000 0.505 59 S N -0.074 115.716 115.700 0.149 0.000 2.348 59 S HA -0.203 4.269 4.470 0.003 0.000 0.221 59 S C 2.045 176.600 174.600 -0.075 0.000 1.033 59 S CA 1.821 60.045 58.200 0.039 0.000 1.010 59 S CB -0.687 62.509 63.200 -0.006 0.000 0.891 59 S HN 0.496 nan 8.310 nan 0.000 0.442 60 I N 0.349 120.804 120.570 -0.192 0.000 2.208 60 I HA -0.176 3.996 4.170 0.003 0.000 0.245 60 I C 1.499 177.445 176.117 -0.285 0.000 1.097 60 I CA 1.477 62.593 61.300 -0.306 0.000 1.363 60 I CB -0.383 37.317 38.000 -0.499 0.000 1.051 60 I HN 0.320 nan 8.210 nan 0.000 0.413 61 F N 0.050 120.023 119.950 0.038 0.000 2.804 61 F HA -0.016 4.512 4.527 0.002 0.000 0.303 61 F C 1.927 177.679 175.800 -0.081 0.000 1.154 61 F CA 0.420 58.408 58.000 -0.020 0.000 1.401 61 F CB -0.209 38.773 39.000 -0.029 0.000 1.106 61 F HN 0.139 nan 8.300 nan 0.000 0.568 62 T N -4.965 109.602 114.554 0.021 0.000 3.043 62 T HA 0.029 4.381 4.350 0.003 0.000 0.272 62 T C 0.265 174.968 174.700 0.005 0.000 0.990 62 T CA -0.413 61.676 62.100 -0.019 0.000 0.897 62 T CB -0.114 68.700 68.868 -0.091 0.000 1.111 62 T HN 0.011 nan 8.240 nan 0.000 0.529 63 D N 1.821 122.226 120.400 0.008 0.000 2.382 63 D HA 0.065 4.707 4.640 0.003 0.000 0.259 63 D C 0.812 177.123 176.300 0.018 0.000 1.224 63 D CA 0.087 54.089 54.000 0.004 0.000 0.894 63 D CB 1.352 42.143 40.800 -0.015 0.000 1.127 63 D HN 0.171 nan 8.370 nan 0.000 0.487 64 Q N 2.465 122.274 119.800 0.014 0.000 2.173 64 Q HA -0.202 4.140 4.340 0.003 0.000 0.208 64 Q C 1.693 177.704 176.000 0.019 0.000 0.989 64 Q CA 1.376 57.189 55.803 0.016 0.000 0.872 64 Q CB -0.102 28.643 28.738 0.012 0.000 0.909 64 Q HN 0.552 nan 8.270 nan 0.000 0.420 65 L N 0.191 121.423 121.223 0.016 0.000 2.049 65 L HA -0.065 4.277 4.340 0.003 0.000 0.203 65 L C 1.195 178.082 176.870 0.028 0.000 1.074 65 L CA 1.815 56.666 54.840 0.018 0.000 0.749 65 L CB -0.031 42.035 42.059 0.011 0.000 0.907 65 L HN -0.032 nan 8.230 nan 0.000 0.439 66 K N -0.564 119.853 120.400 0.029 0.000 2.379 66 K HA 0.040 4.362 4.320 0.003 0.000 0.194 66 K C 1.861 178.520 176.600 0.099 0.000 1.031 66 K CA 0.546 56.862 56.287 0.049 0.000 1.037 66 K CB -0.022 32.490 32.500 0.020 0.000 0.824 66 K HN 0.352 nan 8.250 nan 0.000 0.516 67 R N 1.069 121.628 120.500 0.097 0.000 2.139 67 R HA -0.099 4.243 4.340 0.003 0.000 0.243 67 R C 1.086 177.469 176.300 0.138 0.000 1.145 67 R CA 1.626 57.816 56.100 0.149 0.000 0.976 67 R CB -0.354 30.001 30.300 0.093 0.000 0.866 67 R HN 0.069 nan 8.270 nan 0.000 0.449 68 N N 0.483 119.236 118.700 0.089 0.000 2.280 68 N HA 0.152 4.894 4.740 0.003 0.000 0.192 68 N C -0.144 175.406 175.510 0.067 0.000 1.109 68 N CA 0.040 53.127 53.050 0.063 0.000 0.855 68 N CB 0.357 38.867 38.487 0.038 0.000 0.974 68 N HN 0.183 nan 8.380 nan 0.000 0.482 69 L N 1.239 122.519 121.223 0.095 0.000 2.453 69 L HA 0.036 4.378 4.340 0.003 0.000 0.272 69 L C 1.610 178.539 176.870 0.097 0.000 1.182 69 L CA -0.122 54.772 54.840 0.090 0.000 0.858 69 L CB 0.715 42.834 42.059 0.100 0.000 1.120 69 L HN 0.088 nan 8.230 nan 0.000 0.474 70 S N 0.901 116.640 115.700 0.065 0.000 2.528 70 S HA 0.138 4.610 4.470 0.003 0.000 0.219 70 S C 0.338 174.978 174.600 0.066 0.000 0.985 70 S CA -0.361 57.868 58.200 0.048 0.000 0.914 70 S CB 0.192 63.407 63.200 0.025 0.000 0.776 70 S HN 0.308 nan 8.310 nan 0.000 0.526 71 V N 2.717 122.680 119.914 0.082 0.000 2.638 71 V HA 0.525 4.647 4.120 0.003 0.000 0.306 71 V C -1.006 175.154 176.094 0.109 0.000 1.052 71 V CA -0.830 61.521 62.300 0.086 0.000 0.885 71 V CB 1.825 33.681 31.823 0.056 0.000 0.999 71 V HN 0.313 nan 8.190 nan 0.000 0.424 72 I N 4.059 124.708 120.570 0.131 0.000 2.436 72 I HA 0.460 4.632 4.170 0.003 0.000 0.289 72 I C -0.498 175.677 176.117 0.097 0.000 1.010 72 I CA -0.600 60.779 61.300 0.132 0.000 1.098 72 I CB 2.116 40.240 38.000 0.208 0.000 1.266 72 I HN 0.583 nan 8.210 nan 0.000 0.434 73 N N 7.223 125.962 118.700 0.066 0.000 2.437 73 N HA 0.445 5.187 4.740 0.003 0.000 0.259 73 N C -0.220 175.314 175.510 0.040 0.000 0.983 73 N CA -0.502 52.573 53.050 0.042 0.000 0.937 73 N CB 2.274 40.778 38.487 0.029 0.000 1.122 73 N HN 0.441 nan 8.380 nan 0.000 0.499 74 L N 0.936 122.171 121.223 0.019 0.000 2.472 74 L HA 0.155 4.497 4.340 0.003 0.000 0.260 74 L C 0.672 177.521 176.870 -0.035 0.000 1.209 74 L CA -0.465 54.399 54.840 0.041 0.000 0.817 74 L CB 0.380 42.425 42.059 -0.023 0.000 1.106 74 L HN 0.286 nan 8.230 nan 0.000 0.479 75 D N 2.147 122.493 120.400 -0.091 0.000 2.449 75 D HA 0.003 4.645 4.640 0.003 0.000 0.236 75 D C -1.267 174.922 176.300 -0.185 0.000 1.149 75 D CA -1.126 52.787 54.000 -0.144 0.000 0.878 75 D CB 0.575 41.263 40.800 -0.186 0.000 1.198 75 D HN 0.352 nan 8.370 nan 0.000 0.446 76 P HA -0.177 nan 4.420 nan 0.000 0.221 76 P C 0.925 178.161 177.300 -0.107 0.000 1.145 76 P CA 1.109 64.157 63.100 -0.087 0.000 0.795 76 P CB 0.261 31.929 31.700 -0.053 0.000 0.775 77 E N -0.215 119.898 120.200 -0.145 0.000 2.418 77 E HA -0.064 4.288 4.350 0.003 0.000 0.197 77 E C 0.710 177.216 176.600 -0.158 0.000 1.026 77 E CA 0.340 56.660 56.400 -0.133 0.000 0.862 77 E CB -0.421 29.200 29.700 -0.131 0.000 0.799 77 E HN 0.193 nan 8.360 nan 0.000 0.518 78 I N 4.236 124.667 120.570 -0.232 0.000 2.529 78 I HA 0.023 4.195 4.170 0.003 0.000 0.284 78 I C 0.640 176.714 176.117 -0.071 0.000 1.082 78 I CA -0.485 60.694 61.300 -0.201 0.000 1.406 78 I CB 0.143 37.954 38.000 -0.316 0.000 1.405 78 I HN 0.107 nan 8.210 nan 0.000 0.548 79 N N 7.241 125.934 118.700 -0.012 0.000 2.430 79 N HA 0.308 5.050 4.740 0.003 0.000 0.292 79 N C -2.499 173.072 175.510 0.103 0.000 1.051 79 N CA -1.567 51.506 53.050 0.038 0.000 0.917 79 N CB 2.122 40.630 38.487 0.034 0.000 1.164 79 N HN 0.139 nan 8.380 nan 0.000 0.484 80 P HA -0.245 nan 4.420 nan 0.000 0.213 80 P C 1.242 178.691 177.300 0.248 0.000 1.176 80 P CA 1.824 65.088 63.100 0.275 0.000 0.919 80 P CB 0.193 32.071 31.700 0.297 0.000 0.791 81 E N -0.568 119.743 120.200 0.185 0.000 2.097 81 E HA -0.201 4.151 4.350 0.003 0.000 0.196 81 E C 2.182 178.835 176.600 0.089 0.000 1.000 81 E CA 1.714 58.197 56.400 0.138 0.000 0.804 81 E CB -1.107 28.653 29.700 0.100 0.000 0.740 81 E HN 0.178 nan 8.360 nan 0.000 0.454 82 G N 0.148 109.000 108.800 0.087 0.000 2.440 82 G HA2 -0.297 3.665 3.960 0.003 0.000 0.218 82 G HA3 -0.297 3.665 3.960 0.003 0.000 0.218 82 G C 1.346 176.281 174.900 0.058 0.000 1.154 82 G CA 0.771 45.911 45.100 0.067 0.000 0.767 82 G HN 0.402 nan 8.290 nan 0.000 0.552 83 F N 1.791 121.700 119.950 -0.067 0.000 2.163 83 F HA 0.005 4.534 4.527 0.004 0.000 0.297 83 F C 2.359 178.005 175.800 -0.256 0.000 1.094 83 F CA 1.369 59.277 58.000 -0.152 0.000 1.290 83 F CB -0.268 38.580 39.000 -0.254 0.000 1.017 83 F HN 0.125 nan 8.300 nan 0.000 0.483 84 N N 1.359 119.845 118.700 -0.357 0.000 2.094 84 N HA -0.231 4.511 4.740 0.003 0.000 0.191 84 N C 1.930 177.336 175.510 -0.173 0.000 1.023 84 N CA 2.108 54.998 53.050 -0.267 0.000 0.857 84 N CB -0.449 38.127 38.487 0.149 0.000 1.013 84 N HN 0.461 nan 8.380 nan 0.000 0.426 85 I N 0.671 121.189 120.570 -0.087 0.000 2.179 85 I HA -0.255 3.917 4.170 0.003 0.000 0.242 85 I C 2.212 178.316 176.117 -0.022 0.000 1.088 85 I CA 0.755 62.042 61.300 -0.022 0.000 1.357 85 I CB -0.166 37.841 38.000 0.011 0.000 1.051 85 I HN 0.129 nan 8.210 nan 0.000 0.409 86 L N -0.319 120.845 121.223 -0.098 0.000 2.093 86 L HA -0.205 4.137 4.340 0.003 0.000 0.208 86 L C 2.532 179.374 176.870 -0.047 0.000 1.085 86 L CA 0.808 55.633 54.840 -0.024 0.000 0.755 86 L CB -0.514 41.517 42.059 -0.046 0.000 0.904 86 L HN 0.302 nan 8.230 nan 0.000 0.435 87 L N -0.019 120.988 121.223 -0.360 0.000 2.017 87 L HA -0.212 4.130 4.340 0.003 0.000 0.208 87 L C 2.059 178.939 176.870 0.016 0.000 1.073 87 L CA 1.889 56.565 54.840 -0.273 0.000 0.745 87 L CB -0.609 41.126 42.059 -0.541 0.000 0.894 87 L HN 0.168 nan 8.230 nan 0.000 0.432 88 D N -0.875 119.527 120.400 0.004 0.000 2.117 88 D HA -0.243 4.399 4.640 0.003 0.000 0.197 88 D C 2.016 178.390 176.300 0.122 0.000 0.987 88 D CA 1.531 55.575 54.000 0.074 0.000 0.829 88 D CB -0.349 40.488 40.800 0.063 0.000 0.961 88 D HN 0.414 nan 8.370 nan 0.000 0.460 89 F N 1.389 121.347 119.950 0.012 0.000 2.095 89 F HA -0.208 4.319 4.527 0.000 0.000 0.298 89 F C 2.316 178.139 175.800 0.037 0.000 1.104 89 F CA 1.378 59.391 58.000 0.022 0.000 1.232 89 F CB -0.424 38.580 39.000 0.005 0.000 0.987 89 F HN -0.146 nan 8.300 nan 0.000 0.475 90 M N -1.206 118.302 119.600 -0.154 0.000 2.106 90 M HA -0.291 4.191 4.480 0.003 0.000 0.259 90 M C 1.848 177.949 176.300 -0.332 0.000 1.068 90 M CA 1.990 57.123 55.300 -0.279 0.000 1.100 90 M CB -0.840 31.729 32.600 -0.051 0.000 1.351 90 M HN 0.197 nan 8.290 nan 0.000 0.404 91 Y N -0.654 119.541 120.300 -0.176 0.000 2.511 91 Y HA -0.015 4.538 4.550 0.005 0.000 0.279 91 Y C 2.357 178.178 175.900 -0.131 0.000 1.157 91 Y CA 1.172 59.199 58.100 -0.121 0.000 1.300 91 Y CB -0.008 38.422 38.460 -0.049 0.000 1.052 91 Y HN 0.378 nan 8.280 nan 0.000 0.529 92 T N -7.573 106.947 114.554 -0.057 0.000 3.009 92 T HA 0.187 4.539 4.350 0.003 0.000 0.267 92 T C 0.942 175.577 174.700 -0.108 0.000 0.942 92 T CA 0.512 62.582 62.100 -0.049 0.000 0.883 92 T CB -0.125 68.755 68.868 0.020 0.000 1.192 92 T HN -0.052 nan 8.240 nan 0.000 0.524 93 S N 0.505 116.028 115.700 -0.295 0.000 3.084 93 S HA -0.147 4.325 4.470 0.003 0.000 0.277 93 S C 0.111 174.792 174.600 0.136 0.000 1.295 93 S CA 0.784 58.843 58.200 -0.236 0.000 1.170 93 S CB -1.185 61.959 63.200 -0.093 0.000 1.412 93 S HN 0.815 nan 8.310 nan 0.000 0.669 94 R N 0.243 120.853 120.500 0.184 0.000 2.387 94 R HA 0.651 4.993 4.340 0.003 0.000 0.314 94 R C -0.827 175.679 176.300 0.343 0.000 0.958 94 R CA -0.690 55.551 56.100 0.235 0.000 0.846 94 R CB 1.347 31.716 30.300 0.117 0.000 1.147 94 R HN 0.134 nan 8.270 nan 0.000 0.447 95 L N 3.562 124.930 121.223 0.243 0.000 2.295 95 L HA 0.354 4.696 4.340 0.003 0.000 0.281 95 L C -0.994 175.918 176.870 0.068 0.000 1.018 95 L CA -0.441 54.468 54.840 0.115 0.000 0.841 95 L CB 1.062 43.054 42.059 -0.111 0.000 1.218 95 L HN 0.511 nan 8.230 nan 0.000 0.424 96 N N 7.039 125.786 118.700 0.078 0.000 2.437 96 N HA 0.365 5.107 4.740 0.003 0.000 0.243 96 N C -0.919 174.633 175.510 0.069 0.000 1.041 96 N CA -0.079 53.012 53.050 0.069 0.000 0.940 96 N CB 1.121 39.648 38.487 0.066 0.000 1.133 96 N HN 0.543 nan 8.380 nan 0.000 0.506 97 L N 1.861 123.139 121.223 0.092 0.000 2.322 97 L HA 0.617 4.959 4.340 0.003 0.000 0.269 97 L C 0.544 177.482 176.870 0.114 0.000 1.012 97 L CA -0.857 54.050 54.840 0.112 0.000 0.815 97 L CB 1.696 43.867 42.059 0.188 0.000 1.295 97 L HN 0.237 nan 8.230 nan 0.000 0.438 98 R N 0.096 120.636 120.500 0.068 0.000 2.774 98 R HA 0.270 4.612 4.340 0.003 0.000 0.272 98 R C -0.110 176.175 176.300 -0.026 0.000 1.000 98 R CA -0.886 55.235 56.100 0.034 0.000 0.906 98 R CB 1.954 32.270 30.300 0.027 0.000 1.227 98 R HN 0.491 nan 8.270 nan 0.000 0.468 99 E N 0.505 120.669 120.200 -0.060 0.000 2.118 99 E HA -0.123 4.229 4.350 0.003 0.000 0.195 99 E C 1.724 178.284 176.600 -0.067 0.000 0.992 99 E CA 1.751 58.087 56.400 -0.107 0.000 0.804 99 E CB -0.136 29.504 29.700 -0.099 0.000 0.741 99 E HN 0.859 nan 8.360 nan 0.000 0.458 100 G N 0.677 109.456 108.800 -0.034 0.000 2.534 100 G HA2 -0.207 3.755 3.960 0.003 0.000 0.217 100 G HA3 -0.207 3.755 3.960 0.003 0.000 0.217 100 G C 1.129 176.023 174.900 -0.010 0.000 1.128 100 G CA 0.903 45.992 45.100 -0.019 0.000 0.784 100 G HN 0.428 nan 8.290 nan 0.000 0.542 101 N N -0.715 117.982 118.700 -0.005 0.000 2.181 101 N HA 0.147 4.889 4.740 0.003 0.000 0.207 101 N C 1.570 177.082 175.510 0.003 0.000 1.182 101 N CA -0.282 52.773 53.050 0.007 0.000 0.893 101 N CB -0.165 38.337 38.487 0.024 0.000 1.032 101 N HN 0.227 nan 8.380 nan 0.000 0.513 102 I N 0.385 120.947 120.570 -0.014 0.000 2.361 102 I HA -0.162 4.010 4.170 0.003 0.000 0.251 102 I C 1.716 177.825 176.117 -0.013 0.000 1.133 102 I CA 1.220 62.512 61.300 -0.013 0.000 1.413 102 I CB 0.085 38.050 38.000 -0.058 0.000 1.073 102 I HN 0.145 nan 8.210 nan 0.000 0.424 103 M N -0.128 119.459 119.600 -0.022 0.000 2.200 103 M HA -0.086 4.396 4.480 0.003 0.000 0.265 103 M C 2.404 178.704 176.300 -0.001 0.000 1.066 103 M CA 1.514 56.806 55.300 -0.015 0.000 1.127 103 M CB -0.456 32.132 32.600 -0.022 0.000 1.379 103 M HN 0.354 nan 8.290 nan 0.000 0.420 104 A N 0.050 122.872 122.820 0.003 0.000 1.930 104 A HA -0.063 4.259 4.320 0.003 0.000 0.217 104 A C 2.241 179.840 177.584 0.024 0.000 1.175 104 A CA 1.264 53.308 52.037 0.013 0.000 0.627 104 A CB -0.845 18.166 19.000 0.018 0.000 0.815 104 A HN 0.279 nan 8.150 nan 0.000 0.443 105 V N -0.250 119.677 119.914 0.021 0.000 2.343 105 V HA -0.306 3.816 4.120 0.003 0.000 0.247 105 V C 2.570 178.676 176.094 0.021 0.000 1.051 105 V CA 2.272 64.585 62.300 0.022 0.000 1.036 105 V CB -0.653 31.178 31.823 0.014 0.000 0.654 105 V HN 0.718 nan 8.190 nan 0.000 0.451 106 M N -0.007 119.602 119.600 0.015 0.000 2.086 106 M HA -0.165 4.317 4.480 0.003 0.000 0.261 106 M C 2.187 178.504 176.300 0.027 0.000 1.067 106 M CA 2.240 57.550 55.300 0.016 0.000 1.116 106 M CB -0.298 32.309 32.600 0.011 0.000 1.348 106 M HN 0.336 nan 8.290 nan 0.000 0.407 107 A N -0.222 122.614 122.820 0.027 0.000 1.883 107 A HA -0.177 4.145 4.320 0.003 0.000 0.217 107 A C 2.069 179.696 177.584 0.070 0.000 1.186 107 A CA 2.420 54.478 52.037 0.035 0.000 0.624 107 A CB -1.420 17.588 19.000 0.013 0.000 0.822 107 A HN 0.589 nan 8.150 nan 0.000 0.444 108 T N 0.439 115.038 114.554 0.076 0.000 2.720 108 T HA -0.072 4.280 4.350 0.003 0.000 0.268 108 T C 2.155 176.954 174.700 0.165 0.000 1.037 108 T CA 1.673 63.857 62.100 0.141 0.000 1.144 108 T CB -0.475 68.479 68.868 0.144 0.000 0.864 108 T HN 0.622 nan 8.240 nan 0.000 0.444 109 A N 1.356 124.233 122.820 0.094 0.000 1.972 109 A HA -0.029 4.293 4.320 0.003 0.000 0.219 109 A C 2.326 179.943 177.584 0.054 0.000 1.169 109 A CA 1.381 53.456 52.037 0.064 0.000 0.635 109 A CB -0.635 18.376 19.000 0.018 0.000 0.810 109 A HN 0.488 nan 8.150 nan 0.000 0.446 110 M N -2.317 117.321 119.600 0.063 0.000 2.099 110 M HA -0.093 4.389 4.480 0.003 0.000 0.262 110 M C 2.298 178.635 176.300 0.061 0.000 1.067 110 M CA 1.821 57.150 55.300 0.048 0.000 1.124 110 M CB -0.591 32.039 32.600 0.051 0.000 1.353 110 M HN 0.563 nan 8.290 nan 0.000 0.410 111 Y N 1.506 121.788 120.300 -0.030 0.000 2.224 111 Y HA -0.120 4.432 4.550 0.004 0.000 0.289 111 Y C 1.780 177.625 175.900 -0.092 0.000 1.146 111 Y CA 1.456 59.523 58.100 -0.056 0.000 1.182 111 Y CB -0.185 38.246 38.460 -0.048 0.000 0.983 111 Y HN 0.098 nan 8.280 nan 0.000 0.524 112 L N 0.291 121.449 121.223 -0.109 0.000 2.558 112 L HA -0.019 4.323 4.340 0.003 0.000 0.225 112 L C 0.240 177.010 176.870 -0.166 0.000 1.128 112 L CA 0.595 55.293 54.840 -0.236 0.000 0.868 112 L CB -0.425 41.625 42.059 -0.015 0.000 1.006 112 L HN 0.254 nan 8.230 nan 0.000 0.454 113 Q N 0.089 119.826 119.800 -0.105 0.000 2.454 113 Q HA -0.179 4.163 4.340 0.003 0.000 0.307 113 Q C -0.247 175.731 176.000 -0.036 0.000 1.430 113 Q CA 0.534 56.292 55.803 -0.076 0.000 0.786 113 Q CB -1.579 27.095 28.738 -0.107 0.000 1.115 113 Q HN 0.467 nan 8.270 nan 0.000 0.389 114 M N 0.221 119.816 119.600 -0.008 0.000 2.634 114 M HA 0.140 4.622 4.480 0.003 0.000 0.211 114 M C 1.106 177.406 176.300 -0.001 0.000 1.019 114 M CA -0.409 54.900 55.300 0.014 0.000 0.834 114 M CB 0.804 33.439 32.600 0.059 0.000 1.376 114 M HN 0.149 nan 8.290 nan 0.000 0.465 115 E N 1.395 121.575 120.200 -0.034 0.000 2.068 115 E HA -0.257 4.095 4.350 0.003 0.000 0.207 115 E C 1.242 177.885 176.600 0.071 0.000 1.032 115 E CA 2.200 58.590 56.400 -0.017 0.000 0.839 115 E CB -0.086 29.565 29.700 -0.082 0.000 0.758 115 E HN 0.725 nan 8.360 nan 0.000 0.457 116 H N -0.974 118.091 119.070 -0.008 0.000 2.352 116 H HA -0.098 4.459 4.556 0.002 0.000 0.299 116 H C 2.273 177.567 175.328 -0.057 0.000 1.097 116 H CA 1.206 57.244 56.048 -0.018 0.000 1.311 116 H CB 0.226 29.991 29.762 0.006 0.000 1.377 116 H HN 0.029 nan 8.280 nan 0.000 0.504 117 V N 0.347 120.282 119.914 0.034 0.000 2.427 117 V HA -0.219 3.903 4.120 0.003 0.000 0.248 117 V C 2.429 178.492 176.094 -0.052 0.000 1.051 117 V CA 1.174 63.405 62.300 -0.116 0.000 1.048 117 V CB -0.299 31.377 31.823 -0.246 0.000 0.666 117 V HN 0.233 nan 8.190 nan 0.000 0.456 118 V N 0.514 120.424 119.914 -0.007 0.000 2.219 118 V HA -0.351 3.771 4.120 0.003 0.000 0.248 118 V C 2.370 178.475 176.094 0.017 0.000 1.053 118 V CA 2.647 64.951 62.300 0.007 0.000 1.009 118 V CB -0.776 31.057 31.823 0.017 0.000 0.636 118 V HN 0.618 nan 8.190 nan 0.000 0.445 119 D N -0.441 119.979 120.400 0.033 0.000 2.158 119 D HA -0.173 4.469 4.640 0.003 0.000 0.197 119 D C 2.152 178.464 176.300 0.020 0.000 0.995 119 D CA 1.898 55.918 54.000 0.033 0.000 0.846 119 D CB -0.159 40.672 40.800 0.051 0.000 0.941 119 D HN 0.442 nan 8.370 nan 0.000 0.456 120 T N -1.084 113.471 114.554 0.002 0.000 2.746 120 T HA -0.149 4.203 4.350 0.003 0.000 0.267 120 T C 2.176 176.901 174.700 0.042 0.000 1.039 120 T CA 1.205 63.297 62.100 -0.013 0.000 1.142 120 T CB -0.527 68.303 68.868 -0.064 0.000 0.866 120 T HN 0.300 nan 8.240 nan 0.000 0.444 121 C N 0.992 120.316 119.300 0.040 0.000 2.453 121 C HA 0.031 4.494 4.460 0.003 0.000 0.277 121 C C 2.853 177.896 174.990 0.087 0.000 1.262 121 C CA 0.338 59.408 59.018 0.087 0.000 1.718 121 C CB -0.922 26.841 27.740 0.039 0.000 2.031 121 C HN 0.540 nan 8.230 nan 0.000 0.480 122 R N 1.226 121.756 120.500 0.050 0.000 2.094 122 R HA -0.189 4.153 4.340 0.003 0.000 0.239 122 R C 2.161 178.495 176.300 0.056 0.000 1.137 122 R CA 1.704 57.827 56.100 0.038 0.000 0.943 122 R CB -0.194 30.122 30.300 0.027 0.000 0.850 122 R HN 0.396 nan 8.270 nan 0.000 0.433 123 K N 0.161 120.602 120.400 0.069 0.000 2.026 123 K HA -0.167 4.155 4.320 0.003 0.000 0.208 123 K C 1.933 178.629 176.600 0.160 0.000 1.048 123 K CA 1.063 57.399 56.287 0.082 0.000 0.929 123 K CB -0.812 31.720 32.500 0.054 0.000 0.713 123 K HN 0.206 nan 8.250 nan 0.000 0.439 124 F N 2.002 121.940 119.950 -0.020 0.000 2.171 124 F HA -0.091 4.439 4.527 0.006 0.000 0.300 124 F C 2.058 177.850 175.800 -0.013 0.000 1.090 124 F CA 0.652 58.642 58.000 -0.018 0.000 1.293 124 F CB -0.502 38.484 39.000 -0.022 0.000 1.013 124 F HN -0.111 nan 8.300 nan 0.000 0.486 125 I N 0.055 120.623 120.570 -0.004 0.000 2.179 125 I HA -0.323 3.849 4.170 0.003 0.000 0.242 125 I C 2.298 178.381 176.117 -0.058 0.000 1.088 125 I CA 1.364 62.596 61.300 -0.113 0.000 1.357 125 I CB -0.511 37.450 38.000 -0.065 0.000 1.051 125 I HN 0.003 nan 8.210 nan 0.000 0.409 126 K N 0.827 121.228 120.400 0.001 0.000 2.280 126 K HA -0.093 4.229 4.320 0.003 0.000 0.202 126 K C 2.052 178.662 176.600 0.017 0.000 1.047 126 K CA 1.244 57.536 56.287 0.007 0.000 0.942 126 K CB -0.125 32.387 32.500 0.020 0.000 0.739 126 K HN 0.339 nan 8.250 nan 0.000 0.457 127 A N 0.949 123.797 122.820 0.047 0.000 2.021 127 A HA 0.016 4.338 4.320 0.003 0.000 0.216 127 A C 0.817 178.411 177.584 0.017 0.000 1.163 127 A CA 0.580 52.658 52.037 0.068 0.000 0.676 127 A CB -0.025 19.076 19.000 0.168 0.000 0.818 127 A HN 0.239 nan 8.150 nan 0.000 0.453 128 S N 0.000 115.664 115.700 -0.060 0.000 2.498 128 S HA 0.000 4.472 4.470 0.003 0.000 0.327 128 S CA 0.000 58.125 58.200 -0.125 0.000 1.107 128 S CB 0.000 63.158 63.200 -0.071 0.000 0.593 128 S HN 0.000 nan 8.310 nan 0.000 0.517