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 3kdh_1_B DATA FIRST_RESID 6 DATA SEQUENCE AVKGLTDEEQ KTLEPVIKTY HQFEPDPTTC TSLITQRIHA PASVVWPLIR DATA SEQUENCE RFDNPERYKH FVKRCRLISG DGDVGSVREV TVISGLPAST STERLEFVDD DATA SEQUENCE DHRVLSFRVV GGEHRLKNYK SVTSVNEFLN QDSGKVYTVV LESYTVDIPE DATA SEQUENCE GNTEEDTKMF VDTVVKLNLQ KLGVAATSAP MHDD 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.578 177.584 -0.011 0.000 1.274 6 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 6 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 7 V N 1.716 121.617 119.914 -0.022 0.000 5.169 7 V HA -0.175 3.943 4.120 -0.003 0.000 0.354 7 V C 0.273 176.355 176.094 -0.021 0.000 0.683 7 V CA 1.349 63.634 62.300 -0.026 0.000 1.377 7 V CB -1.962 29.853 31.823 -0.014 0.000 1.647 7 V HN 0.759 nan 8.190 nan 0.000 0.461 8 K N 2.780 123.166 120.400 -0.024 0.000 2.414 8 K HA 0.401 4.719 4.320 -0.003 0.000 0.272 8 K C 1.388 177.978 176.600 -0.017 0.000 0.993 8 K CA 0.612 56.889 56.287 -0.017 0.000 0.964 8 K CB 0.578 33.070 32.500 -0.013 0.000 0.925 8 K HN 1.300 nan 8.250 nan 0.000 0.487 9 G N 1.289 110.078 108.800 -0.017 0.000 2.217 9 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.246 9 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.246 9 G C -0.069 174.810 174.900 -0.035 0.000 0.990 9 G CA -0.279 44.807 45.100 -0.022 0.000 0.627 9 G HN 0.415 nan 8.290 nan 0.000 0.522 10 L N 1.497 122.701 121.223 -0.032 0.000 2.333 10 L HA 0.661 4.999 4.340 -0.003 0.000 0.269 10 L C 1.210 178.059 176.870 -0.035 0.000 1.010 10 L CA -0.558 54.255 54.840 -0.044 0.000 0.818 10 L CB 1.918 43.958 42.059 -0.031 0.000 1.306 10 L HN 0.326 nan 8.230 nan 0.000 0.430 11 T N -3.540 110.987 114.554 -0.045 0.000 2.813 11 T HA 0.059 4.407 4.350 -0.003 0.000 0.297 11 T C 0.652 175.351 174.700 -0.003 0.000 1.036 11 T CA -0.586 61.499 62.100 -0.025 0.000 1.044 11 T CB 0.976 69.827 68.868 -0.028 0.000 0.993 11 T HN 0.508 nan 8.240 nan 0.000 0.535 12 D N 0.861 121.266 120.400 0.008 0.000 2.123 12 D HA -0.083 4.555 4.640 -0.003 0.000 0.196 12 D C 2.011 178.334 176.300 0.037 0.000 0.992 12 D CA 1.474 55.486 54.000 0.020 0.000 0.833 12 D CB -0.197 40.614 40.800 0.019 0.000 0.954 12 D HN 0.743 nan 8.370 nan 0.000 0.455 13 E N 0.691 120.917 120.200 0.044 0.000 2.072 13 E HA -0.116 4.232 4.350 -0.003 0.000 0.191 13 E C 2.044 178.714 176.600 0.117 0.000 0.985 13 E CA 0.792 57.237 56.400 0.075 0.000 0.801 13 E CB -0.137 29.610 29.700 0.079 0.000 0.750 13 E HN 0.394 nan 8.360 nan 0.000 0.452 14 E N 0.431 120.678 120.200 0.078 0.000 2.085 14 E HA -0.266 4.082 4.350 -0.003 0.000 0.194 14 E C 2.151 178.839 176.600 0.146 0.000 0.994 14 E CA 1.232 57.688 56.400 0.092 0.000 0.801 14 E CB -0.070 29.544 29.700 -0.144 0.000 0.743 14 E HN 0.262 nan 8.360 nan 0.000 0.453 15 Q N 1.165 121.011 119.800 0.077 0.000 2.084 15 Q HA -0.232 4.106 4.340 -0.003 0.000 0.202 15 Q C 2.145 178.195 176.000 0.083 0.000 0.978 15 Q CA 1.590 57.436 55.803 0.071 0.000 0.844 15 Q CB 0.029 28.790 28.738 0.038 0.000 0.898 15 Q HN 0.033 nan 8.270 nan 0.000 0.426 16 K N -0.739 119.709 120.400 0.079 0.000 2.057 16 K HA -0.123 4.196 4.320 -0.003 0.000 0.207 16 K C 1.901 178.551 176.600 0.083 0.000 1.049 16 K CA 1.747 58.076 56.287 0.069 0.000 0.931 16 K CB -0.052 32.483 32.500 0.059 0.000 0.714 16 K HN 0.191 nan 8.250 nan 0.000 0.440 17 T N 1.445 116.074 114.554 0.124 0.000 2.788 17 T HA -0.076 4.272 4.350 -0.003 0.000 0.268 17 T C 1.543 176.303 174.700 0.100 0.000 1.044 17 T CA 1.088 63.258 62.100 0.117 0.000 1.139 17 T CB 0.002 68.991 68.868 0.201 0.000 0.867 17 T HN 0.185 nan 8.240 nan 0.000 0.454 18 L N 0.599 121.912 121.223 0.151 0.000 2.558 18 L HA 0.169 4.507 4.340 -0.003 0.000 0.225 18 L C 2.500 179.431 176.870 0.102 0.000 1.128 18 L CA 0.324 55.246 54.840 0.137 0.000 0.868 18 L CB -0.354 41.813 42.059 0.180 0.000 1.006 18 L HN 0.305 nan 8.230 nan 0.000 0.454 19 E N 1.350 121.597 120.200 0.079 0.000 2.065 19 E HA -0.244 4.104 4.350 -0.003 0.000 0.201 19 E C -0.620 176.010 176.600 0.051 0.000 1.016 19 E CA 1.771 58.207 56.400 0.060 0.000 0.818 19 E CB -0.518 29.208 29.700 0.043 0.000 0.749 19 E HN 0.312 nan 8.360 nan 0.000 0.453 20 P HA -0.131 nan 4.420 nan 0.000 0.216 20 P C 1.524 178.838 177.300 0.024 0.000 1.150 20 P CA 0.992 64.096 63.100 0.007 0.000 0.837 20 P CB 0.005 31.704 31.700 -0.001 0.000 0.786 21 V N -0.351 119.623 119.914 0.100 0.000 2.307 21 V HA -0.206 3.912 4.120 -0.003 0.000 0.245 21 V C 2.442 178.716 176.094 0.300 0.000 1.045 21 V CA 1.513 63.950 62.300 0.229 0.000 1.024 21 V CB -1.074 30.890 31.823 0.234 0.000 0.651 21 V HN 0.015 nan 8.190 nan 0.000 0.449 22 I N -0.211 120.502 120.570 0.238 0.000 2.179 22 I HA -0.276 3.892 4.170 -0.003 0.000 0.242 22 I C 2.533 178.751 176.117 0.169 0.000 1.088 22 I CA 1.758 63.214 61.300 0.260 0.000 1.357 22 I CB -0.409 37.673 38.000 0.136 0.000 1.051 22 I HN 0.245 nan 8.210 nan 0.000 0.409 23 K N -0.064 120.377 120.400 0.069 0.000 2.148 23 K HA -0.104 4.214 4.320 -0.003 0.000 0.204 23 K C 2.067 178.608 176.600 -0.098 0.000 1.050 23 K CA 1.684 57.970 56.287 -0.002 0.000 0.942 23 K CB -0.206 32.279 32.500 -0.024 0.000 0.724 23 K HN 0.315 nan 8.250 nan 0.000 0.446 24 T N -0.305 114.135 114.554 -0.189 0.000 2.851 24 T HA -0.058 4.290 4.350 -0.003 0.000 0.262 24 T C 1.106 175.433 174.700 -0.621 0.000 1.043 24 T CA 1.151 62.954 62.100 -0.495 0.000 1.140 24 T CB -0.072 68.322 68.868 -0.790 0.000 0.872 24 T HN 0.216 nan 8.240 nan 0.000 0.446 25 Y N -0.774 119.430 120.300 -0.160 0.000 2.430 25 Y HA 0.293 4.842 4.550 -0.003 0.000 0.254 25 Y C 1.517 177.167 175.900 -0.417 0.000 1.088 25 Y CA -0.155 57.748 58.100 -0.328 0.000 1.267 25 Y CB 0.431 38.640 38.460 -0.419 0.000 1.204 25 Y HN 0.277 nan 8.280 nan 0.000 0.515 26 H N 0.260 119.398 119.070 0.112 0.000 2.467 26 H HA 0.232 4.786 4.556 -0.003 0.000 0.275 26 H C -0.107 175.275 175.328 0.091 0.000 1.131 26 H CA -0.173 55.928 56.048 0.088 0.000 0.989 26 H CB 0.353 30.169 29.762 0.090 0.000 1.696 26 H HN 0.212 nan 8.280 nan 0.000 0.574 27 Q N 1.154 121.021 119.800 0.111 0.000 2.395 27 Q HA 0.122 4.460 4.340 -0.003 0.000 0.271 27 Q C 0.107 176.203 176.000 0.161 0.000 1.026 27 Q CA 0.260 56.121 55.803 0.097 0.000 0.900 27 Q CB 0.800 29.514 28.738 -0.039 0.000 1.266 27 Q HN 0.394 nan 8.270 nan 0.000 0.430 28 F N -1.637 118.290 119.950 -0.039 0.000 2.563 28 F HA 0.540 5.065 4.527 -0.003 0.000 0.316 28 F C -0.207 175.564 175.800 -0.048 0.000 1.076 28 F CA -1.170 56.799 58.000 -0.052 0.000 0.921 28 F CB 1.417 40.377 39.000 -0.066 0.000 1.209 28 F HN 0.381 nan 8.300 nan 0.000 0.462 29 E N 3.461 123.626 120.200 -0.058 0.000 2.197 29 E HA 0.369 4.718 4.350 -0.003 0.000 0.281 29 E C -2.584 173.990 176.600 -0.043 0.000 0.995 29 E CA -2.319 54.004 56.400 -0.129 0.000 0.808 29 E CB 1.333 30.997 29.700 -0.061 0.000 1.093 29 E HN 0.444 nan 8.360 nan 0.000 0.394 30 P HA 0.146 nan 4.420 nan 0.000 0.273 30 P C -1.321 175.987 177.300 0.013 0.000 1.319 30 P CA 0.117 63.215 63.100 -0.004 0.000 0.885 30 P CB 0.338 32.008 31.700 -0.050 0.000 1.015 31 D N 3.996 124.423 120.400 0.045 0.000 2.696 31 D HA 0.235 4.874 4.640 -0.003 0.000 0.251 31 D C -1.995 174.331 176.300 0.045 0.000 1.188 31 D CA -2.390 51.630 54.000 0.035 0.000 0.876 31 D CB 2.045 42.864 40.800 0.032 0.000 1.334 31 D HN -0.029 nan 8.370 nan 0.000 0.540 32 P HA -0.050 nan 4.420 nan 0.000 0.222 32 P C 1.140 178.464 177.300 0.041 0.000 1.147 32 P CA 1.119 64.241 63.100 0.037 0.000 0.790 32 P CB 0.175 31.891 31.700 0.028 0.000 0.780 33 T N -4.920 109.659 114.554 0.041 0.000 3.100 33 T HA 0.060 4.408 4.350 -0.003 0.000 0.253 33 T C 0.764 175.500 174.700 0.060 0.000 1.118 33 T CA 0.451 62.579 62.100 0.046 0.000 1.058 33 T CB -0.946 67.947 68.868 0.041 0.000 0.953 33 T HN 0.189 nan 8.240 nan 0.000 0.515 34 T N -1.397 113.196 114.554 0.065 0.000 2.930 34 T HA 0.639 4.987 4.350 -0.003 0.000 0.290 34 T C -0.711 174.041 174.700 0.086 0.000 1.052 34 T CA -0.918 61.231 62.100 0.082 0.000 1.017 34 T CB 1.478 70.391 68.868 0.075 0.000 1.137 34 T HN 0.168 nan 8.240 nan 0.000 0.511 35 C N 2.610 121.979 119.300 0.114 0.000 2.329 35 C HA 0.890 5.348 4.460 -0.003 0.000 0.329 35 C C 0.540 175.542 174.990 0.019 0.000 1.275 35 C CA -0.320 58.762 59.018 0.106 0.000 1.726 35 C CB 0.404 28.275 27.740 0.218 0.000 2.291 35 C HN 1.131 nan 8.230 nan 0.000 0.514 36 T N 0.948 115.423 114.554 -0.133 0.000 2.886 36 T HA 0.809 5.158 4.350 -0.003 0.000 0.292 36 T C -0.719 173.649 174.700 -0.554 0.000 1.012 36 T CA -0.463 61.426 62.100 -0.352 0.000 0.982 36 T CB 1.593 70.376 68.868 -0.142 0.000 1.018 36 T HN 0.555 nan 8.240 nan 0.000 0.451 37 S N 1.159 116.357 115.700 -0.838 0.000 2.550 37 S HA 0.676 5.144 4.470 -0.003 0.000 0.270 37 S C -1.797 172.541 174.600 -0.437 0.000 1.145 37 S CA -0.837 56.993 58.200 -0.617 0.000 0.852 37 S CB 1.743 64.623 63.200 -0.533 0.000 1.119 37 S HN 0.960 nan 8.310 nan 0.000 0.465 38 L N 3.705 124.775 121.223 -0.254 0.000 2.325 38 L HA 0.687 5.025 4.340 -0.003 0.000 0.281 38 L C -1.506 175.320 176.870 -0.073 0.000 1.004 38 L CA -0.348 54.399 54.840 -0.154 0.000 0.823 38 L CB 0.731 42.688 42.059 -0.170 0.000 1.236 38 L HN 0.512 nan 8.230 nan 0.000 0.415 39 I N 3.725 124.291 120.570 -0.007 0.000 2.493 39 I HA 0.556 4.725 4.170 -0.003 0.000 0.298 39 I C 0.353 176.476 176.117 0.009 0.000 0.998 39 I CA -0.289 61.031 61.300 0.033 0.000 1.137 39 I CB 1.767 39.832 38.000 0.108 0.000 1.310 39 I HN 0.744 nan 8.210 nan 0.000 0.445 40 T N 2.563 117.122 114.554 0.009 0.000 2.908 40 T HA 0.737 5.086 4.350 -0.003 0.000 0.290 40 T C -0.760 173.952 174.700 0.019 0.000 1.034 40 T CA -0.749 61.354 62.100 0.005 0.000 1.010 40 T CB 2.672 71.534 68.868 -0.011 0.000 1.068 40 T HN 0.480 nan 8.240 nan 0.000 0.481 41 Q N 0.809 120.622 119.800 0.022 0.000 2.268 41 Q HA 0.433 4.771 4.340 -0.003 0.000 0.266 41 Q C -1.255 174.747 176.000 0.004 0.000 1.006 41 Q CA -0.488 55.325 55.803 0.018 0.000 0.824 41 Q CB 1.972 30.732 28.738 0.037 0.000 1.306 41 Q HN 0.808 nan 8.270 nan 0.000 0.424 42 R N 4.131 124.612 120.500 -0.032 0.000 2.297 42 R HA 0.616 4.954 4.340 -0.003 0.000 0.308 42 R C -0.830 175.398 176.300 -0.121 0.000 1.029 42 R CA -0.223 55.825 56.100 -0.086 0.000 0.929 42 R CB 0.607 30.794 30.300 -0.189 0.000 1.046 42 R HN 0.742 nan 8.270 nan 0.000 0.461 43 I N 3.987 124.485 120.570 -0.121 0.000 2.466 43 I HA 0.191 4.360 4.170 -0.003 0.000 0.289 43 I C -0.186 175.843 176.117 -0.148 0.000 1.026 43 I CA -0.844 60.403 61.300 -0.089 0.000 1.078 43 I CB 1.953 39.952 38.000 -0.002 0.000 1.249 43 I HN 0.568 nan 8.210 nan 0.000 0.429 44 H N 6.013 125.128 119.070 0.074 0.000 2.799 44 H HA 0.590 5.145 4.556 -0.003 0.000 0.225 44 H C -0.243 175.136 175.328 0.086 0.000 1.904 44 H CA -0.070 56.033 56.048 0.092 0.000 1.344 44 H CB 0.196 29.977 29.762 0.032 0.000 1.744 44 H HN 0.679 nan 8.280 nan 0.000 0.542 45 A N 2.523 125.427 122.820 0.140 0.000 2.606 45 A HA 0.540 4.858 4.320 -0.003 0.000 0.293 45 A C -2.895 174.743 177.584 0.090 0.000 1.082 45 A CA -1.695 50.405 52.037 0.104 0.000 0.685 45 A CB 1.673 20.715 19.000 0.069 0.000 1.284 45 A HN 0.076 nan 8.150 nan 0.000 0.408 46 P HA 0.343 nan 4.420 nan 0.000 0.272 46 P C 0.925 178.253 177.300 0.048 0.000 1.223 46 P CA 0.520 63.651 63.100 0.052 0.000 0.784 46 P CB 0.900 32.625 31.700 0.042 0.000 0.923 47 A N 2.222 125.061 122.820 0.031 0.000 1.978 47 A HA -0.200 4.118 4.320 -0.003 0.000 0.220 47 A C 2.103 179.737 177.584 0.083 0.000 1.170 47 A CA 2.292 54.355 52.037 0.043 0.000 0.636 47 A CB -1.803 17.188 19.000 -0.014 0.000 0.810 47 A HN 0.626 nan 8.150 nan 0.000 0.448 48 S N -0.765 114.970 115.700 0.059 0.000 2.442 48 S HA -0.073 4.395 4.470 -0.003 0.000 0.236 48 S C 1.528 176.179 174.600 0.086 0.000 1.007 48 S CA 1.449 59.698 58.200 0.080 0.000 0.965 48 S CB -0.459 62.769 63.200 0.046 0.000 0.773 48 S HN 0.273 nan 8.310 nan 0.000 0.504 49 V N 0.681 120.633 119.914 0.065 0.000 2.795 49 V HA 0.069 4.187 4.120 -0.003 0.000 0.243 49 V C 2.517 178.629 176.094 0.029 0.000 1.069 49 V CA 0.839 63.162 62.300 0.039 0.000 1.089 49 V CB -0.154 31.687 31.823 0.029 0.000 0.756 49 V HN 0.416 nan 8.190 nan 0.000 0.471 50 V N -0.210 119.736 119.914 0.053 0.000 2.307 50 V HA -0.260 3.858 4.120 -0.003 0.000 0.245 50 V C 2.128 178.259 176.094 0.062 0.000 1.045 50 V CA 2.332 64.652 62.300 0.033 0.000 1.024 50 V CB -0.717 31.135 31.823 0.048 0.000 0.651 50 V HN 0.777 nan 8.190 nan 0.000 0.449 51 W N 2.035 123.297 121.300 -0.062 0.000 2.318 51 W HA -0.166 4.493 4.660 -0.002 0.000 0.313 51 W C -0.538 175.951 176.519 -0.050 0.000 1.221 51 W CA 1.929 59.241 57.345 -0.056 0.000 1.266 51 W CB -1.443 27.992 29.460 -0.041 0.000 1.150 51 W HN 0.345 nan 8.180 nan 0.000 0.496 52 P HA -0.196 nan 4.420 nan 0.000 0.218 52 P C 1.835 178.968 177.300 -0.278 0.000 1.148 52 P CA 1.868 64.795 63.100 -0.289 0.000 0.822 52 P CB -0.426 31.213 31.700 -0.103 0.000 0.784 53 L N -1.641 119.450 121.223 -0.221 0.000 2.083 53 L HA -0.164 4.174 4.340 -0.003 0.000 0.209 53 L C 2.329 179.066 176.870 -0.221 0.000 1.083 53 L CA 1.432 56.149 54.840 -0.205 0.000 0.752 53 L CB -0.690 41.242 42.059 -0.212 0.000 0.899 53 L HN -0.051 nan 8.230 nan 0.000 0.433 54 I N -0.974 119.390 120.570 -0.343 0.000 2.480 54 I HA -0.166 4.003 4.170 -0.003 0.000 0.251 54 I C 2.646 178.568 176.117 -0.326 0.000 1.124 54 I CA 0.465 61.597 61.300 -0.281 0.000 1.444 54 I CB -0.082 37.772 38.000 -0.243 0.000 1.098 54 I HN 0.122 nan 8.210 nan 0.000 0.428 55 R N 1.612 121.686 120.500 -0.709 0.000 2.189 55 R HA -0.086 4.252 4.340 -0.003 0.000 0.223 55 R C 1.166 177.305 176.300 -0.268 0.000 1.092 55 R CA 0.755 56.419 56.100 -0.726 0.000 0.989 55 R CB -0.385 29.215 30.300 -1.167 0.000 0.876 55 R HN -0.037 nan 8.270 nan 0.000 0.457 56 R N 0.830 121.218 120.500 -0.186 0.000 2.609 56 R HA 0.012 4.350 4.340 -0.003 0.000 0.271 56 R C 0.318 176.626 176.300 0.013 0.000 1.403 56 R CA -0.111 55.953 56.100 -0.059 0.000 1.138 56 R CB -1.325 28.945 30.300 -0.050 0.000 1.142 56 R HN 0.173 nan 8.270 nan 0.000 0.559 57 F N 1.972 121.859 119.950 -0.105 0.000 2.216 57 F HA -0.181 4.344 4.527 -0.003 0.000 0.300 57 F C 1.446 177.192 175.800 -0.090 0.000 1.085 57 F CA 2.068 60.010 58.000 -0.097 0.000 1.326 57 F CB 0.204 39.158 39.000 -0.077 0.000 1.027 57 F HN 0.638 nan 8.300 nan 0.000 0.497 58 D N -1.383 118.981 120.400 -0.061 0.000 2.349 58 D HA -0.114 4.525 4.640 -0.003 0.000 0.224 58 D C 0.484 176.697 176.300 -0.145 0.000 1.029 58 D CA 0.373 54.294 54.000 -0.133 0.000 0.879 58 D CB -1.180 39.601 40.800 -0.032 0.000 0.906 58 D HN 0.456 nan 8.370 nan 0.000 0.528 59 N N 0.360 118.982 118.700 -0.130 0.000 2.642 59 N HA 0.119 4.857 4.740 -0.003 0.000 0.308 59 N C -1.891 173.550 175.510 -0.115 0.000 1.914 59 N CA -1.248 51.749 53.050 -0.089 0.000 0.893 59 N CB 1.000 39.484 38.487 -0.005 0.000 1.322 59 N HN -0.068 nan 8.380 nan 0.000 0.490 60 P HA -0.058 nan 4.420 nan 0.000 0.226 60 P C 0.432 177.541 177.300 -0.318 0.000 1.153 60 P CA 0.926 63.844 63.100 -0.303 0.000 0.777 60 P CB 0.389 31.837 31.700 -0.420 0.000 0.794 61 E N 0.465 120.538 120.200 -0.213 0.000 2.219 61 E HA -0.156 4.192 4.350 -0.003 0.000 0.198 61 E C 2.157 178.665 176.600 -0.154 0.000 0.998 61 E CA 0.933 57.225 56.400 -0.179 0.000 0.818 61 E CB -0.693 28.939 29.700 -0.114 0.000 0.741 61 E HN 0.280 nan 8.360 nan 0.000 0.477 62 R N -0.289 120.156 120.500 -0.092 0.000 2.152 62 R HA -0.136 4.202 4.340 -0.003 0.000 0.232 62 R C 1.298 177.597 176.300 -0.001 0.000 1.117 62 R CA 1.588 57.662 56.100 -0.043 0.000 0.981 62 R CB -0.089 30.187 30.300 -0.039 0.000 0.870 62 R HN 0.506 nan 8.270 nan 0.000 0.451 63 Y N -1.942 118.262 120.300 -0.161 0.000 2.610 63 Y HA 0.450 4.999 4.550 -0.001 0.000 0.254 63 Y C -0.577 175.189 175.900 -0.222 0.000 1.110 63 Y CA -0.859 57.137 58.100 -0.174 0.000 1.238 63 Y CB 0.455 38.847 38.460 -0.113 0.000 1.322 63 Y HN -0.337 nan 8.280 nan 0.000 0.547 64 K N 1.632 121.705 120.400 -0.545 0.000 2.259 64 K HA 0.321 4.639 4.320 -0.003 0.000 0.252 64 K C -0.869 175.489 176.600 -0.404 0.000 0.936 64 K CA -0.899 55.095 56.287 -0.490 0.000 0.810 64 K CB 1.416 33.619 32.500 -0.495 0.000 1.143 64 K HN 0.180 nan 8.250 nan 0.000 0.427 65 H N 1.391 120.351 119.070 -0.183 0.000 2.547 65 H HA 0.136 4.690 4.556 -0.004 0.000 0.362 65 H C 0.266 175.487 175.328 -0.179 0.000 1.181 65 H CA 0.262 56.107 56.048 -0.340 0.000 1.376 65 H CB 0.455 29.843 29.762 -0.624 0.000 1.488 65 H HN 0.628 nan 8.280 nan 0.000 0.583 66 F N -1.973 118.014 119.950 0.062 0.000 2.699 66 F HA -0.230 4.295 4.527 -0.003 0.000 0.343 66 F C 0.110 175.888 175.800 -0.036 0.000 0.633 66 F CA 0.010 58.014 58.000 0.007 0.000 1.365 66 F CB -2.010 36.990 39.000 0.001 0.000 1.795 66 F HN 0.153 nan 8.300 nan 0.000 0.304 67 V N 1.389 121.328 119.914 0.041 0.000 2.406 67 V HA 0.153 4.271 4.120 -0.003 0.000 0.272 67 V C 1.253 177.336 176.094 -0.018 0.000 1.043 67 V CA 0.071 62.361 62.300 -0.016 0.000 0.915 67 V CB 1.660 33.427 31.823 -0.092 0.000 0.988 67 V HN 0.297 nan 8.190 nan 0.000 0.466 68 K N 4.357 124.752 120.400 -0.007 0.000 2.242 68 K HA 0.239 4.557 4.320 -0.003 0.000 0.200 68 K C 0.877 177.462 176.600 -0.024 0.000 1.050 68 K CA 0.383 56.666 56.287 -0.008 0.000 0.981 68 K CB 0.458 32.962 32.500 0.006 0.000 0.795 68 K HN 0.622 nan 8.250 nan 0.000 0.477 69 R N -0.520 119.959 120.500 -0.035 0.000 2.663 69 R HA 0.285 4.624 4.340 -0.003 0.000 0.267 69 R C -2.266 173.994 176.300 -0.066 0.000 1.038 69 R CA -0.719 55.355 56.100 -0.044 0.000 0.886 69 R CB 2.036 32.317 30.300 -0.030 0.000 1.249 69 R HN 0.198 nan 8.270 nan 0.000 0.463 70 C N 3.430 122.683 119.300 -0.078 0.000 2.782 70 C HA 0.772 5.230 4.460 -0.003 0.000 0.328 70 C C -1.581 173.355 174.990 -0.089 0.000 1.145 70 C CA -0.469 58.485 59.018 -0.107 0.000 1.358 70 C CB 1.373 29.015 27.740 -0.164 0.000 1.841 70 C HN 1.006 nan 8.230 nan 0.000 0.477 71 R N 5.069 125.520 120.500 -0.082 0.000 2.680 71 R HA 0.646 4.984 4.340 -0.003 0.000 0.269 71 R C -1.828 174.446 176.300 -0.043 0.000 1.026 71 R CA -0.934 55.133 56.100 -0.054 0.000 0.889 71 R CB 0.871 31.152 30.300 -0.031 0.000 1.241 71 R HN 0.645 nan 8.270 nan 0.000 0.463 72 L N 3.493 124.707 121.223 -0.014 0.000 2.410 72 L HA 0.245 4.583 4.340 -0.003 0.000 0.273 72 L C 1.480 178.366 176.870 0.027 0.000 1.152 72 L CA -0.250 54.606 54.840 0.027 0.000 0.855 72 L CB 0.881 42.974 42.059 0.057 0.000 1.129 72 L HN 0.751 nan 8.230 nan 0.000 0.463 73 I N -1.142 119.452 120.570 0.040 0.000 3.941 73 I HA 0.244 4.412 4.170 -0.003 0.000 0.321 73 I C 0.666 176.808 176.117 0.043 0.000 1.284 73 I CA 0.129 61.450 61.300 0.035 0.000 1.226 73 I CB 0.755 38.775 38.000 0.034 0.000 1.045 73 I HN 0.474 nan 8.210 nan 0.000 0.420 74 S N 0.223 115.957 115.700 0.058 0.000 2.537 74 S HA 0.675 5.144 4.470 -0.003 0.000 0.271 74 S C -0.262 174.374 174.600 0.060 0.000 1.148 74 S CA 0.232 58.463 58.200 0.053 0.000 0.868 74 S CB 1.177 64.408 63.200 0.052 0.000 1.115 74 S HN 1.092 nan 8.310 nan 0.000 0.461 75 G N 3.032 111.857 108.800 0.043 0.000 2.760 75 G HA2 -0.091 3.867 3.960 -0.003 0.000 0.246 75 G HA3 -0.091 3.867 3.960 -0.003 0.000 0.246 75 G C -0.392 174.532 174.900 0.040 0.000 1.359 75 G CA 0.357 45.478 45.100 0.036 0.000 0.861 75 G HN 0.816 nan 8.290 nan 0.000 0.541 76 D N -0.666 119.753 120.400 0.031 0.000 2.527 76 D HA 0.481 5.119 4.640 -0.003 0.000 0.224 76 D C 1.477 177.799 176.300 0.037 0.000 1.217 76 D CA 1.632 55.650 54.000 0.031 0.000 0.819 76 D CB -0.088 40.722 40.800 0.017 0.000 1.061 76 D HN 1.883 nan 8.370 nan 0.000 0.515 77 G N 0.204 109.032 108.800 0.045 0.000 2.260 77 G HA2 -0.162 3.797 3.960 -0.003 0.000 0.179 77 G HA3 -0.162 3.797 3.960 -0.003 0.000 0.179 77 G C 0.010 174.891 174.900 -0.032 0.000 1.002 77 G CA -0.246 44.885 45.100 0.052 0.000 0.677 77 G HN 0.252 nan 8.290 nan 0.000 0.486 78 D N -0.108 120.261 120.400 -0.053 0.000 2.529 78 D HA 0.545 5.183 4.640 -0.003 0.000 0.273 78 D C 0.939 177.160 176.300 -0.133 0.000 1.197 78 D CA -0.496 53.453 54.000 -0.085 0.000 1.070 78 D CB 1.158 41.929 40.800 -0.048 0.000 1.134 78 D HN 0.077 nan 8.370 nan 0.000 0.590 79 V N 0.385 120.227 119.914 -0.121 0.000 2.644 79 V HA 0.311 4.429 4.120 -0.003 0.000 0.305 79 V C 1.548 177.595 176.094 -0.078 0.000 1.053 79 V CA 1.815 64.044 62.300 -0.118 0.000 1.186 79 V CB 0.340 32.121 31.823 -0.070 0.000 0.895 79 V HN 0.932 nan 8.190 nan 0.000 0.490 80 G N 3.677 112.428 108.800 -0.080 0.000 2.232 80 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.226 80 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.226 80 G C 0.396 175.284 174.900 -0.020 0.000 0.996 80 G CA 0.068 45.151 45.100 -0.028 0.000 0.626 80 G HN 0.757 nan 8.290 nan 0.000 0.509 81 S N -0.146 115.512 115.700 -0.070 0.000 2.568 81 S HA 0.479 4.947 4.470 -0.003 0.000 0.282 81 S C 0.322 174.999 174.600 0.129 0.000 1.338 81 S CA 0.221 58.430 58.200 0.015 0.000 1.045 81 S CB 1.974 65.185 63.200 0.019 0.000 0.873 81 S HN 0.855 nan 8.310 nan 0.000 0.516 82 V N 4.225 124.258 119.914 0.198 0.000 2.444 82 V HA 0.463 4.581 4.120 -0.003 0.000 0.294 82 V C 0.146 176.369 176.094 0.214 0.000 1.022 82 V CA -0.896 61.548 62.300 0.240 0.000 0.850 82 V CB 1.419 33.328 31.823 0.143 0.000 0.992 82 V HN 0.897 nan 8.190 nan 0.000 0.426 83 R N 2.701 123.312 120.500 0.184 0.000 2.604 83 R HA 0.725 5.064 4.340 -0.003 0.000 0.287 83 R C -0.577 175.700 176.300 -0.038 0.000 0.970 83 R CA -0.748 55.333 56.100 -0.032 0.000 0.946 83 R CB 2.210 32.303 30.300 -0.345 0.000 1.127 83 R HN 0.705 nan 8.270 nan 0.000 0.473 84 E N 2.678 122.852 120.200 -0.044 0.000 2.109 84 E HA 0.242 4.590 4.350 -0.003 0.000 0.278 84 E C -1.237 175.324 176.600 -0.066 0.000 0.954 84 E CA -0.833 55.550 56.400 -0.028 0.000 0.779 84 E CB 1.580 31.277 29.700 -0.004 0.000 1.093 84 E HN 0.448 nan 8.360 nan 0.000 0.401 85 V N 4.416 124.288 119.914 -0.070 0.000 2.370 85 V HA 0.264 4.383 4.120 -0.003 0.000 0.283 85 V C 0.014 176.080 176.094 -0.045 0.000 1.023 85 V CA -0.692 61.554 62.300 -0.090 0.000 0.857 85 V CB 1.672 33.413 31.823 -0.136 0.000 0.985 85 V HN 0.723 nan 8.190 nan 0.000 0.443 86 T N 4.851 119.382 114.554 -0.039 0.000 2.744 86 T HA 0.456 4.805 4.350 -0.003 0.000 0.291 86 T C -0.304 174.390 174.700 -0.009 0.000 0.957 86 T CA -0.092 62.000 62.100 -0.014 0.000 1.002 86 T CB 1.477 70.339 68.868 -0.010 0.000 0.919 86 T HN 0.460 nan 8.240 nan 0.000 0.468 87 V N 5.323 125.240 119.914 0.004 0.000 2.667 87 V HA 0.572 4.690 4.120 -0.003 0.000 0.308 87 V C -0.793 175.325 176.094 0.040 0.000 1.048 87 V CA -1.049 61.263 62.300 0.020 0.000 0.928 87 V CB 1.268 33.089 31.823 -0.004 0.000 1.004 87 V HN 0.675 nan 8.190 nan 0.000 0.444 88 I N 5.425 126.049 120.570 0.089 0.000 2.437 88 I HA 0.673 4.842 4.170 -0.003 0.000 0.298 88 I C 0.397 176.552 176.117 0.063 0.000 0.984 88 I CA 0.401 61.761 61.300 0.100 0.000 1.214 88 I CB 1.422 39.516 38.000 0.157 0.000 1.365 88 I HN 0.978 nan 8.210 nan 0.000 0.469 89 S N 2.874 118.583 115.700 0.015 0.000 2.800 89 S HA 0.492 4.960 4.470 -0.003 0.000 0.293 89 S C 0.695 175.282 174.600 -0.021 0.000 1.209 89 S CA -0.044 58.121 58.200 -0.058 0.000 0.884 89 S CB 0.951 64.092 63.200 -0.099 0.000 1.244 89 S HN 0.633 nan 8.310 nan 0.000 0.540 90 G N -0.086 108.688 108.800 -0.044 0.000 2.534 90 G HA2 0.216 4.174 3.960 -0.003 0.000 0.217 90 G HA3 0.216 4.174 3.960 -0.003 0.000 0.217 90 G C 0.406 175.294 174.900 -0.020 0.000 1.128 90 G CA 0.395 45.480 45.100 -0.025 0.000 0.784 90 G HN 0.522 nan 8.290 nan 0.000 0.542 91 L N 0.164 121.372 121.223 -0.025 0.000 2.400 91 L HA 0.382 4.720 4.340 -0.003 0.000 0.264 91 L C -1.943 174.924 176.870 -0.005 0.000 1.061 91 L CA -2.219 52.611 54.840 -0.016 0.000 0.799 91 L CB 1.107 43.154 42.059 -0.020 0.000 1.240 91 L HN -0.141 nan 8.230 nan 0.000 0.461 92 P HA 0.038 nan 4.420 nan 0.000 0.269 92 P C -0.874 176.430 177.300 0.007 0.000 1.217 92 P CA -0.315 62.787 63.100 0.003 0.000 0.783 92 P CB 0.399 32.100 31.700 0.002 0.000 0.898 93 A N 2.035 124.862 122.820 0.011 0.000 2.540 93 A HA 0.405 4.723 4.320 -0.003 0.000 0.239 93 A C 0.503 178.096 177.584 0.016 0.000 1.061 93 A CA 0.530 52.576 52.037 0.015 0.000 0.758 93 A CB -0.666 18.343 19.000 0.015 0.000 0.991 93 A HN 0.562 nan 8.150 nan 0.000 0.502 94 S N 1.183 116.896 115.700 0.022 0.000 2.634 94 S HA 0.840 5.308 4.470 -0.003 0.000 0.296 94 S C -0.346 174.280 174.600 0.042 0.000 1.104 94 S CA -0.629 57.591 58.200 0.034 0.000 0.920 94 S CB 1.823 65.053 63.200 0.050 0.000 1.111 94 S HN 0.713 nan 8.310 nan 0.000 0.493 95 T N 1.933 116.522 114.554 0.058 0.000 2.887 95 T HA 0.832 5.180 4.350 -0.003 0.000 0.288 95 T C -0.517 174.255 174.700 0.120 0.000 1.021 95 T CA -0.609 61.526 62.100 0.058 0.000 1.000 95 T CB 1.517 70.408 68.868 0.038 0.000 1.034 95 T HN 1.013 nan 8.240 nan 0.000 0.467 96 S N 0.631 116.392 115.700 0.103 0.000 2.588 96 S HA 0.829 5.297 4.470 -0.003 0.000 0.275 96 S C -0.626 174.035 174.600 0.102 0.000 1.130 96 S CA -0.955 57.355 58.200 0.183 0.000 0.855 96 S CB 1.731 64.991 63.200 0.100 0.000 1.116 96 S HN 0.805 nan 8.310 nan 0.000 0.472 97 T N -0.746 113.893 114.554 0.142 0.000 2.823 97 T HA 0.735 5.083 4.350 -0.003 0.000 0.279 97 T C -0.932 173.860 174.700 0.153 0.000 0.998 97 T CA -0.704 61.463 62.100 0.112 0.000 0.994 97 T CB 1.281 70.216 68.868 0.111 0.000 0.960 97 T HN 0.731 nan 8.240 nan 0.000 0.448 98 E N 1.213 121.503 120.200 0.151 0.000 2.248 98 E HA 0.470 4.819 4.350 -0.003 0.000 0.267 98 E C -0.809 176.023 176.600 0.387 0.000 0.877 98 E CA -0.909 55.651 56.400 0.268 0.000 0.759 98 E CB 2.792 32.569 29.700 0.128 0.000 1.182 98 E HN 0.558 nan 8.360 nan 0.000 0.418 99 R N 2.650 123.402 120.500 0.420 0.000 2.562 99 R HA 0.347 4.685 4.340 -0.003 0.000 0.298 99 R C -1.169 175.271 176.300 0.233 0.000 0.961 99 R CA -0.915 55.370 56.100 0.308 0.000 0.881 99 R CB 0.906 31.320 30.300 0.190 0.000 1.159 99 R HN 0.362 nan 8.270 nan 0.000 0.450 100 L N 4.370 125.490 121.223 -0.172 0.000 2.315 100 L HA 0.179 4.517 4.340 -0.003 0.000 0.283 100 L C 0.407 177.221 176.870 -0.092 0.000 1.089 100 L CA 0.690 55.285 54.840 -0.410 0.000 0.833 100 L CB 0.996 42.409 42.059 -1.077 0.000 1.170 100 L HN 0.764 nan 8.230 nan 0.000 0.442 101 E N 4.685 124.925 120.200 0.066 0.000 2.251 101 E HA 0.127 4.475 4.350 -0.003 0.000 0.194 101 E C -0.610 176.110 176.600 0.201 0.000 0.964 101 E CA 0.533 57.007 56.400 0.123 0.000 0.868 101 E CB 0.587 30.375 29.700 0.147 0.000 0.828 101 E HN 0.500 nan 8.360 nan 0.000 0.481 102 F N 0.557 120.522 119.950 0.025 0.000 2.635 102 F HA 0.325 4.850 4.527 -0.004 0.000 0.314 102 F C -1.704 174.136 175.800 0.066 0.000 1.119 102 F CA -1.155 56.870 58.000 0.042 0.000 1.000 102 F CB 1.429 40.461 39.000 0.053 0.000 1.278 102 F HN -0.247 nan 8.300 nan 0.000 0.446 103 V N 2.371 121.799 119.914 -0.810 0.000 2.808 103 V HA 0.658 4.776 4.120 -0.003 0.000 0.308 103 V C -2.126 173.518 176.094 -0.749 0.000 1.099 103 V CA -0.413 61.573 62.300 -0.523 0.000 0.920 103 V CB 1.787 33.523 31.823 -0.145 0.000 1.014 103 V HN 0.829 nan 8.190 nan 0.000 0.425 104 D N 3.010 123.151 120.400 -0.431 0.000 2.440 104 D HA 0.375 5.013 4.640 -0.003 0.000 0.252 104 D C 0.101 176.300 176.300 -0.167 0.000 1.180 104 D CA -0.126 53.727 54.000 -0.246 0.000 0.894 104 D CB 2.131 42.912 40.800 -0.033 0.000 1.111 104 D HN 0.647 nan 8.370 nan 0.000 0.544 105 D N 1.907 122.255 120.400 -0.087 0.000 2.219 105 D HA -0.098 4.540 4.640 -0.003 0.000 0.205 105 D C 1.035 177.150 176.300 -0.308 0.000 0.970 105 D CA 0.741 54.705 54.000 -0.061 0.000 0.851 105 D CB 0.527 41.380 40.800 0.087 0.000 0.943 105 D HN 0.500 nan 8.370 nan 0.000 0.488 106 D N -0.356 119.876 120.400 -0.280 0.000 2.120 106 D HA -0.072 4.566 4.640 -0.003 0.000 0.202 106 D C 1.481 177.487 176.300 -0.491 0.000 0.972 106 D CA 0.890 54.667 54.000 -0.372 0.000 0.837 106 D CB -0.318 40.250 40.800 -0.387 0.000 0.989 106 D HN 0.416 nan 8.370 nan 0.000 0.469 107 H N 0.084 118.988 119.070 -0.275 0.000 2.548 107 H HA 0.276 4.830 4.556 -0.003 0.000 0.265 107 H C -0.111 174.908 175.328 -0.515 0.000 0.969 107 H CA 0.010 55.876 56.048 -0.304 0.000 1.155 107 H CB 0.246 29.892 29.762 -0.192 0.000 1.394 107 H HN -0.086 nan 8.280 nan 0.000 0.570 108 R N 0.041 120.101 120.500 -0.734 0.000 3.144 108 R HA -0.112 4.226 4.340 -0.003 0.000 0.255 108 R C -1.438 174.384 176.300 -0.797 0.000 0.949 108 R CA 0.118 55.331 56.100 -1.478 0.000 0.649 108 R CB -2.163 27.392 30.300 -1.242 0.000 1.229 108 R HN 0.056 nan 8.270 nan 0.000 0.440 109 V N 1.821 121.482 119.914 -0.421 0.000 2.540 109 V HA 0.633 4.751 4.120 -0.003 0.000 0.302 109 V C 0.014 176.288 176.094 0.301 0.000 1.035 109 V CA -0.800 61.475 62.300 -0.042 0.000 0.873 109 V CB 2.196 33.872 31.823 -0.244 0.000 0.992 109 V HN 0.331 nan 8.190 nan 0.000 0.428 110 L N 3.741 125.206 121.223 0.404 0.000 2.410 110 L HA 0.787 5.125 4.340 -0.003 0.000 0.270 110 L C -0.528 176.565 176.870 0.372 0.000 0.983 110 L CA 0.210 55.282 54.840 0.388 0.000 0.822 110 L CB 2.264 44.539 42.059 0.360 0.000 1.285 110 L HN 0.696 nan 8.230 nan 0.000 0.409 111 S N 4.496 120.418 115.700 0.370 0.000 2.532 111 S HA 0.758 5.226 4.470 -0.003 0.000 0.299 111 S C -0.993 173.806 174.600 0.332 0.000 1.105 111 S CA -0.483 57.894 58.200 0.295 0.000 1.018 111 S CB 1.444 64.791 63.200 0.245 0.000 1.021 111 S HN 0.526 nan 8.310 nan 0.000 0.483 112 F N 0.878 120.944 119.950 0.194 0.000 2.629 112 F HA 0.888 5.412 4.527 -0.004 0.000 0.316 112 F C -0.695 175.214 175.800 0.181 0.000 1.081 112 F CA -1.291 56.834 58.000 0.209 0.000 0.954 112 F CB 1.405 40.623 39.000 0.363 0.000 1.337 112 F HN 0.606 nan 8.300 nan 0.000 0.474 113 R N 1.166 121.875 120.500 0.349 0.000 2.771 113 R HA 0.779 5.117 4.340 -0.003 0.000 0.274 113 R C -2.152 174.378 176.300 0.384 0.000 0.987 113 R CA -1.082 55.137 56.100 0.199 0.000 0.908 113 R CB 1.781 32.148 30.300 0.113 0.000 1.213 113 R HN 0.609 nan 8.270 nan 0.000 0.468 114 V N 2.758 122.871 119.914 0.331 0.000 2.555 114 V HA 0.057 4.175 4.120 -0.003 0.000 0.286 114 V C 0.930 177.170 176.094 0.243 0.000 1.044 114 V CA -0.177 62.307 62.300 0.307 0.000 1.026 114 V CB 1.423 33.401 31.823 0.259 0.000 0.981 114 V HN 0.733 nan 8.190 nan 0.000 0.480 115 V N 3.629 123.678 119.914 0.226 0.000 2.788 115 V HA 0.399 4.517 4.120 -0.003 0.000 0.241 115 V C 1.000 177.194 176.094 0.167 0.000 1.083 115 V CA 1.162 63.568 62.300 0.177 0.000 1.103 115 V CB 0.455 32.370 31.823 0.154 0.000 0.800 115 V HN 0.911 nan 8.190 nan 0.000 0.476 116 G N -1.456 107.461 108.800 0.195 0.000 2.620 116 G HA2 0.559 4.517 3.960 -0.003 0.000 0.301 116 G HA3 0.559 4.517 3.960 -0.003 0.000 0.301 116 G C 0.097 175.144 174.900 0.245 0.000 1.347 116 G CA 0.266 45.458 45.100 0.154 0.000 0.971 116 G HN 0.338 nan 8.290 nan 0.000 0.488 117 G N 0.080 108.791 108.800 -0.149 0.000 4.260 117 G HA2 0.293 4.251 3.960 -0.003 0.000 0.164 117 G HA3 0.293 4.251 3.960 -0.003 0.000 0.164 117 G C -0.013 174.669 174.900 -0.363 0.000 0.955 117 G CA 0.236 45.231 45.100 -0.175 0.000 0.797 117 G HN 0.729 nan 8.290 nan 0.000 0.516 118 E N 0.822 120.574 120.200 -0.748 0.000 4.170 118 E HA 0.332 4.681 4.350 -0.003 0.000 0.199 118 E C -0.397 175.960 176.600 -0.405 0.000 1.080 118 E CA -0.685 55.458 56.400 -0.430 0.000 1.446 118 E CB -0.831 28.742 29.700 -0.212 0.000 1.170 118 E HN 0.601 nan 8.360 nan 0.000 0.429 119 H N -1.450 117.631 119.070 0.019 0.000 2.651 119 H HA 0.529 5.086 4.556 0.001 0.000 0.353 119 H C 0.937 176.272 175.328 0.011 0.000 1.178 119 H CA -1.313 54.741 56.048 0.009 0.000 1.224 119 H CB 1.515 31.283 29.762 0.010 0.000 1.702 119 H HN 0.012 nan 8.280 nan 0.000 0.550 120 R N 0.420 120.998 120.500 0.129 0.000 2.081 120 R HA 0.028 4.367 4.340 -0.003 0.000 0.235 120 R C -0.189 176.165 176.300 0.091 0.000 1.131 120 R CA 0.867 57.008 56.100 0.067 0.000 0.960 120 R CB -0.131 30.177 30.300 0.014 0.000 0.856 120 R HN 0.577 nan 8.270 nan 0.000 0.436 121 L N 2.912 124.203 121.223 0.112 0.000 2.295 121 L HA 0.241 4.580 4.340 -0.003 0.000 0.288 121 L C -0.357 176.617 176.870 0.174 0.000 1.079 121 L CA -0.160 54.753 54.840 0.122 0.000 0.830 121 L CB 1.249 43.367 42.059 0.098 0.000 1.200 121 L HN 0.095 nan 8.230 nan 0.000 0.438 122 K N 3.000 123.503 120.400 0.172 0.000 2.098 122 K HA 0.343 4.661 4.320 -0.003 0.000 0.258 122 K C 0.190 176.901 176.600 0.185 0.000 0.973 122 K CA -0.899 55.502 56.287 0.191 0.000 0.898 122 K CB 0.921 33.504 32.500 0.138 0.000 1.057 122 K HN 0.442 nan 8.250 nan 0.000 0.447 123 N N 1.020 119.832 118.700 0.186 0.000 2.735 123 N HA -0.249 4.490 4.740 -0.003 0.000 0.248 123 N C -1.012 174.593 175.510 0.158 0.000 1.083 123 N CA 0.737 53.878 53.050 0.152 0.000 0.703 123 N CB -1.589 36.962 38.487 0.106 0.000 1.005 123 N HN 0.558 nan 8.380 nan 0.000 0.550 124 Y N 1.996 122.339 120.300 0.071 0.000 2.526 124 Y HA 0.132 4.680 4.550 -0.002 0.000 0.330 124 Y C 0.905 176.801 175.900 -0.007 0.000 1.156 124 Y CA 0.324 58.449 58.100 0.042 0.000 1.419 124 Y CB 0.518 38.986 38.460 0.014 0.000 1.250 124 Y HN 0.134 nan 8.280 nan 0.000 0.540 125 K N 3.303 123.347 120.400 -0.593 0.000 2.502 125 K HA 0.680 4.999 4.320 -0.003 0.000 0.257 125 K C -1.517 174.644 176.600 -0.731 0.000 0.938 125 K CA -1.074 54.888 56.287 -0.543 0.000 0.819 125 K CB 2.018 34.380 32.500 -0.230 0.000 1.333 125 K HN 0.481 nan 8.250 nan 0.000 0.434 126 S N 1.427 116.710 115.700 -0.695 0.000 2.538 126 S HA 0.565 5.033 4.470 -0.003 0.000 0.288 126 S C -1.325 173.174 174.600 -0.169 0.000 1.108 126 S CA -0.584 57.341 58.200 -0.459 0.000 0.971 126 S CB 1.584 64.431 63.200 -0.588 0.000 1.041 126 S HN 0.423 nan 8.310 nan 0.000 0.483 127 V N 3.916 123.847 119.914 0.028 0.000 2.487 127 V HA 0.602 4.720 4.120 -0.003 0.000 0.298 127 V C -0.318 175.947 176.094 0.286 0.000 1.028 127 V CA -0.531 61.842 62.300 0.122 0.000 0.860 127 V CB 1.869 33.694 31.823 0.005 0.000 0.991 127 V HN 0.964 nan 8.190 nan 0.000 0.427 128 T N 3.396 118.135 114.554 0.309 0.000 2.812 128 T HA 0.603 4.952 4.350 -0.003 0.000 0.282 128 T C -0.178 174.709 174.700 0.312 0.000 0.990 128 T CA -0.522 61.792 62.100 0.357 0.000 0.960 128 T CB 1.573 70.647 68.868 0.343 0.000 0.948 128 T HN 0.857 nan 8.240 nan 0.000 0.438 129 S N 1.575 117.468 115.700 0.321 0.000 2.566 129 S HA 0.845 5.314 4.470 -0.003 0.000 0.298 129 S C -0.807 173.878 174.600 0.142 0.000 1.083 129 S CA -0.772 57.533 58.200 0.174 0.000 0.978 129 S CB 1.542 64.854 63.200 0.186 0.000 1.073 129 S HN 0.428 nan 8.310 nan 0.000 0.491 130 V N 2.776 122.717 119.914 0.046 0.000 2.483 130 V HA 0.548 4.666 4.120 -0.003 0.000 0.297 130 V C -0.998 175.081 176.094 -0.024 0.000 1.027 130 V CA -0.728 61.604 62.300 0.053 0.000 0.855 130 V CB 1.431 33.326 31.823 0.121 0.000 0.995 130 V HN 0.955 nan 8.190 nan 0.000 0.424 131 N N 3.536 122.251 118.700 0.026 0.000 2.410 131 N HA 0.349 5.087 4.740 -0.003 0.000 0.287 131 N C -0.850 174.635 175.510 -0.041 0.000 1.044 131 N CA -0.521 52.514 53.050 -0.026 0.000 0.881 131 N CB 2.995 41.519 38.487 0.060 0.000 1.405 131 N HN 0.764 nan 8.380 nan 0.000 0.490 132 E N 1.860 121.943 120.200 -0.195 0.000 2.231 132 E HA 0.410 4.758 4.350 -0.003 0.000 0.277 132 E C -1.171 175.155 176.600 -0.457 0.000 0.999 132 E CA -0.386 55.897 56.400 -0.194 0.000 0.827 132 E CB 0.910 30.523 29.700 -0.145 0.000 1.101 132 E HN 0.303 nan 8.360 nan 0.000 0.393 133 F N 3.624 123.309 119.950 -0.442 0.000 2.493 133 F HA 0.305 4.830 4.527 -0.003 0.000 0.329 133 F C -0.497 175.079 175.800 -0.373 0.000 1.126 133 F CA -1.079 56.610 58.000 -0.519 0.000 0.937 133 F CB 1.390 39.767 39.000 -1.037 0.000 1.146 133 F HN 0.322 nan 8.300 nan 0.000 0.442 134 L N 5.026 126.219 121.223 -0.049 0.000 2.257 134 L HA 0.427 4.766 4.340 -0.003 0.000 0.290 134 L C -0.251 176.677 176.870 0.097 0.000 1.044 134 L CA -0.370 54.481 54.840 0.019 0.000 0.810 134 L CB 0.557 42.614 42.059 -0.004 0.000 1.193 134 L HN 0.523 nan 8.230 nan 0.000 0.425 135 N N 3.882 122.677 118.700 0.158 0.000 2.405 135 N HA 0.033 4.771 4.740 -0.003 0.000 0.260 135 N C 0.516 176.093 175.510 0.111 0.000 1.152 135 N CA 0.088 53.247 53.050 0.183 0.000 0.948 135 N CB 0.948 39.573 38.487 0.230 0.000 1.111 135 N HN 0.651 nan 8.380 nan 0.000 0.485 136 Q N 2.274 122.130 119.800 0.093 0.000 2.297 136 Q HA -0.138 4.200 4.340 -0.003 0.000 0.204 136 Q C 0.826 176.858 176.000 0.054 0.000 0.962 136 Q CA 1.359 57.199 55.803 0.063 0.000 0.879 136 Q CB 0.089 28.859 28.738 0.054 0.000 0.947 136 Q HN 0.826 nan 8.270 nan 0.000 0.462 137 D N -0.492 119.944 120.400 0.060 0.000 2.144 137 D HA -0.032 4.607 4.640 -0.003 0.000 0.207 137 D C 0.722 177.048 176.300 0.043 0.000 0.970 137 D CA 0.475 54.502 54.000 0.046 0.000 0.853 137 D CB -0.026 40.799 40.800 0.042 0.000 1.007 137 D HN -0.167 nan 8.370 nan 0.000 0.469 138 S N -1.256 114.477 115.700 0.055 0.000 2.652 138 S HA 0.508 4.976 4.470 -0.003 0.000 0.267 138 S C 1.212 175.846 174.600 0.057 0.000 1.201 138 S CA -0.264 57.968 58.200 0.052 0.000 0.996 138 S CB 1.145 64.382 63.200 0.061 0.000 1.054 138 S HN 0.474 nan 8.310 nan 0.000 0.561 139 G N -0.239 108.592 108.800 0.053 0.000 3.277 139 G HA2 0.176 4.134 3.960 -0.003 0.000 0.243 139 G HA3 0.176 4.134 3.960 -0.003 0.000 0.243 139 G C -0.003 174.937 174.900 0.067 0.000 1.107 139 G CA -0.220 44.910 45.100 0.051 0.000 0.771 139 G HN 0.364 nan 8.290 nan 0.000 0.544 140 K N 0.661 121.115 120.400 0.091 0.000 2.237 140 K HA 0.446 4.764 4.320 -0.003 0.000 0.270 140 K C 0.042 176.743 176.600 0.168 0.000 1.015 140 K CA -0.373 55.987 56.287 0.122 0.000 0.949 140 K CB 2.194 34.771 32.500 0.129 0.000 0.976 140 K HN 0.079 nan 8.250 nan 0.000 0.472 141 V N -0.017 119.997 119.914 0.166 0.000 2.881 141 V HA 0.715 4.834 4.120 -0.003 0.000 0.316 141 V C -0.957 175.301 176.094 0.274 0.000 1.070 141 V CA -0.710 61.682 62.300 0.154 0.000 0.976 141 V CB 0.958 32.821 31.823 0.067 0.000 1.038 141 V HN 0.876 nan 8.190 nan 0.000 0.446 142 Y N -0.510 119.861 120.300 0.118 0.000 2.705 142 Y HA 0.883 5.431 4.550 -0.003 0.000 0.332 142 Y C -0.612 175.341 175.900 0.088 0.000 1.221 142 Y CA -0.937 57.191 58.100 0.046 0.000 1.059 142 Y CB 1.321 39.726 38.460 -0.091 0.000 1.298 142 Y HN 0.637 nan 8.280 nan 0.000 0.459 143 T N 1.749 116.405 114.554 0.170 0.000 2.863 143 T HA 0.613 4.962 4.350 -0.003 0.000 0.285 143 T C -1.425 173.386 174.700 0.184 0.000 1.009 143 T CA -0.675 61.502 62.100 0.129 0.000 0.989 143 T CB 1.678 70.596 68.868 0.083 0.000 1.004 143 T HN 0.589 nan 8.240 nan 0.000 0.455 144 V N 3.696 123.743 119.914 0.222 0.000 2.357 144 V HA 0.421 4.539 4.120 -0.003 0.000 0.284 144 V C -0.116 176.060 176.094 0.136 0.000 1.018 144 V CA -0.716 61.683 62.300 0.166 0.000 0.841 144 V CB 1.603 33.537 31.823 0.185 0.000 0.991 144 V HN 0.702 nan 8.190 nan 0.000 0.437 145 V N 6.827 126.794 119.914 0.089 0.000 2.439 145 V HA 0.469 4.588 4.120 -0.003 0.000 0.282 145 V C -0.091 176.044 176.094 0.067 0.000 1.039 145 V CA -0.447 61.906 62.300 0.087 0.000 0.913 145 V CB 1.561 33.426 31.823 0.071 0.000 0.983 145 V HN 0.618 nan 8.190 nan 0.000 0.460 146 L N 4.622 125.883 121.223 0.063 0.000 2.333 146 L HA 0.642 4.981 4.340 -0.003 0.000 0.280 146 L C -0.219 176.662 176.870 0.017 0.000 1.004 146 L CA -0.267 54.538 54.840 -0.057 0.000 0.820 146 L CB 1.803 43.706 42.059 -0.260 0.000 1.247 146 L HN 0.684 nan 8.230 nan 0.000 0.416 147 E N 2.622 122.840 120.200 0.031 0.000 2.218 147 E HA 0.450 4.798 4.350 -0.003 0.000 0.263 147 E C -1.111 175.567 176.600 0.129 0.000 0.879 147 E CA -0.462 56.036 56.400 0.164 0.000 0.762 147 E CB 1.680 31.515 29.700 0.225 0.000 1.166 147 E HN 0.619 nan 8.360 nan 0.000 0.415 148 S N 3.301 119.121 115.700 0.199 0.000 2.537 148 S HA 0.676 5.144 4.470 -0.003 0.000 0.301 148 S C -0.784 173.874 174.600 0.097 0.000 1.092 148 S CA -0.720 57.544 58.200 0.107 0.000 1.048 148 S CB 0.791 64.090 63.200 0.165 0.000 1.053 148 S HN 0.542 nan 8.310 nan 0.000 0.501 149 Y N -1.303 118.967 120.300 -0.050 0.000 2.609 149 Y HA 0.863 5.412 4.550 -0.002 0.000 0.342 149 Y C -0.900 174.906 175.900 -0.158 0.000 1.058 149 Y CA -1.034 56.941 58.100 -0.208 0.000 1.055 149 Y CB 1.241 39.561 38.460 -0.233 0.000 1.292 149 Y HN 0.623 nan 8.280 nan 0.000 0.476 150 T N 2.366 116.884 114.554 -0.061 0.000 2.893 150 T HA 0.656 5.004 4.350 -0.003 0.000 0.293 150 T C -1.694 173.073 174.700 0.111 0.000 1.027 150 T CA -0.737 61.369 62.100 0.011 0.000 0.988 150 T CB 1.687 70.535 68.868 -0.033 0.000 1.043 150 T HN 0.826 nan 8.240 nan 0.000 0.461 151 V N 1.884 121.933 119.914 0.225 0.000 2.969 151 V HA 0.391 4.509 4.120 -0.003 0.000 0.304 151 V C -1.572 174.635 176.094 0.189 0.000 1.192 151 V CA -0.945 61.507 62.300 0.254 0.000 0.962 151 V CB 2.415 34.481 31.823 0.404 0.000 1.045 151 V HN 0.896 nan 8.190 nan 0.000 0.428 152 D N 4.368 124.862 120.400 0.157 0.000 2.424 152 D HA 0.341 4.979 4.640 -0.003 0.000 0.244 152 D C 0.162 176.533 176.300 0.119 0.000 1.134 152 D CA 0.520 54.592 54.000 0.119 0.000 0.881 152 D CB 0.908 41.769 40.800 0.102 0.000 1.191 152 D HN 0.475 nan 8.370 nan 0.000 0.445 153 I N 4.223 124.851 120.570 0.097 0.000 2.379 153 I HA 0.131 4.300 4.170 -0.003 0.000 0.290 153 I C -1.891 174.264 176.117 0.063 0.000 1.063 153 I CA -1.688 59.662 61.300 0.084 0.000 1.351 153 I CB 0.396 38.439 38.000 0.073 0.000 1.410 153 I HN 0.069 nan 8.210 nan 0.000 0.505 154 P HA 0.024 nan 4.420 nan 0.000 0.269 154 P C -0.400 176.916 177.300 0.026 0.000 1.209 154 P CA -0.380 62.743 63.100 0.038 0.000 0.776 154 P CB 0.480 32.195 31.700 0.025 0.000 0.876 155 E N 1.783 121.996 120.200 0.021 0.000 2.480 155 E HA 0.234 4.582 4.350 -0.003 0.000 0.258 155 E C 1.301 177.905 176.600 0.006 0.000 0.984 155 E CA 1.541 57.949 56.400 0.014 0.000 0.930 155 E CB -0.803 28.904 29.700 0.012 0.000 0.936 155 E HN 0.715 nan 8.360 nan 0.000 0.466 156 G N 3.728 112.532 108.800 0.006 0.000 2.254 156 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.225 156 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.225 156 G C 0.301 175.199 174.900 -0.003 0.000 1.003 156 G CA 0.037 45.136 45.100 -0.001 0.000 0.622 156 G HN 0.605 nan 8.290 nan 0.000 0.507 157 N N 1.121 119.822 118.700 0.001 0.000 2.381 157 N HA 0.583 5.321 4.740 -0.003 0.000 0.254 157 N C 0.598 176.117 175.510 0.016 0.000 1.264 157 N CA 0.759 53.811 53.050 0.003 0.000 0.942 157 N CB 0.924 39.416 38.487 0.009 0.000 1.190 157 N HN 0.574 nan 8.380 nan 0.000 0.495 158 T N -3.390 111.176 114.554 0.020 0.000 2.925 158 T HA 0.280 4.628 4.350 -0.003 0.000 0.285 158 T C 0.928 175.656 174.700 0.046 0.000 1.021 158 T CA -0.723 61.394 62.100 0.029 0.000 1.042 158 T CB 1.609 70.491 68.868 0.025 0.000 1.037 158 T HN 0.554 nan 8.240 nan 0.000 0.481 159 E N 0.456 120.685 120.200 0.048 0.000 2.051 159 E HA -0.201 4.147 4.350 -0.003 0.000 0.192 159 E C 1.655 178.296 176.600 0.068 0.000 0.991 159 E CA 1.232 57.668 56.400 0.061 0.000 0.799 159 E CB 0.049 29.780 29.700 0.052 0.000 0.748 159 E HN 0.688 nan 8.360 nan 0.000 0.449 160 E N 0.785 121.017 120.200 0.054 0.000 2.106 160 E HA -0.152 4.196 4.350 -0.003 0.000 0.192 160 E C 1.766 178.408 176.600 0.070 0.000 0.984 160 E CA 0.976 57.410 56.400 0.055 0.000 0.806 160 E CB -0.206 29.517 29.700 0.039 0.000 0.750 160 E HN 0.363 nan 8.360 nan 0.000 0.458 161 D N -0.095 120.343 120.400 0.064 0.000 2.183 161 D HA -0.063 4.576 4.640 -0.003 0.000 0.203 161 D C 1.802 178.171 176.300 0.114 0.000 0.969 161 D CA 1.045 55.088 54.000 0.073 0.000 0.842 161 D CB -0.303 40.520 40.800 0.040 0.000 0.957 161 D HN 0.123 nan 8.370 nan 0.000 0.484 162 T N 0.776 115.399 114.554 0.114 0.000 2.708 162 T HA -0.156 4.192 4.350 -0.003 0.000 0.266 162 T C 1.855 176.690 174.700 0.225 0.000 1.037 162 T CA 1.174 63.374 62.100 0.168 0.000 1.146 162 T CB -0.001 68.952 68.868 0.142 0.000 0.865 162 T HN 0.154 nan 8.240 nan 0.000 0.435 163 K N 0.389 120.906 120.400 0.195 0.000 2.032 163 K HA -0.132 4.186 4.320 -0.003 0.000 0.209 163 K C 2.374 179.090 176.600 0.193 0.000 1.048 163 K CA 1.433 57.856 56.287 0.227 0.000 0.927 163 K CB -0.226 32.362 32.500 0.147 0.000 0.712 163 K HN 0.146 nan 8.250 nan 0.000 0.441 164 M N 0.451 120.141 119.600 0.150 0.000 2.080 164 M HA -0.141 4.337 4.480 -0.003 0.000 0.260 164 M C 1.764 178.147 176.300 0.139 0.000 1.068 164 M CA 1.498 56.873 55.300 0.125 0.000 1.109 164 M CB -0.624 32.039 32.600 0.106 0.000 1.342 164 M HN 0.265 nan 8.290 nan 0.000 0.405 165 F N -0.148 119.817 119.950 0.025 0.000 2.075 165 F HA -0.159 4.366 4.527 -0.003 0.000 0.297 165 F C 1.898 177.681 175.800 -0.028 0.000 1.113 165 F CA 2.057 60.053 58.000 -0.008 0.000 1.218 165 F CB -0.852 38.133 39.000 -0.026 0.000 0.984 165 F HN 0.008 nan 8.300 nan 0.000 0.472 166 V N 0.554 120.364 119.914 -0.173 0.000 2.358 166 V HA -0.270 3.848 4.120 -0.003 0.000 0.246 166 V C 2.105 178.033 176.094 -0.276 0.000 1.047 166 V CA 2.070 64.123 62.300 -0.411 0.000 1.035 166 V CB -0.854 30.691 31.823 -0.463 0.000 0.658 166 V HN 0.255 nan 8.190 nan 0.000 0.452 167 D N 0.262 120.663 120.400 0.001 0.000 2.133 167 D HA -0.154 4.484 4.640 -0.003 0.000 0.195 167 D C 2.310 178.611 176.300 0.003 0.000 0.997 167 D CA 2.001 56.062 54.000 0.102 0.000 0.840 167 D CB -0.429 40.450 40.800 0.131 0.000 0.947 167 D HN 0.406 nan 8.370 nan 0.000 0.452 168 T N 0.110 114.629 114.554 -0.058 0.000 2.737 168 T HA -0.077 4.271 4.350 -0.003 0.000 0.265 168 T C 2.245 176.892 174.700 -0.089 0.000 1.038 168 T CA 0.750 62.817 62.100 -0.055 0.000 1.144 168 T CB -0.356 68.487 68.868 -0.042 0.000 0.866 168 T HN -0.033 nan 8.240 nan 0.000 0.434 169 V N 1.291 121.066 119.914 -0.233 0.000 2.295 169 V HA -0.150 3.968 4.120 -0.003 0.000 0.246 169 V C 2.666 178.726 176.094 -0.058 0.000 1.049 169 V CA 1.356 63.542 62.300 -0.190 0.000 1.024 169 V CB -0.696 30.867 31.823 -0.433 0.000 0.648 169 V HN 0.303 nan 8.190 nan 0.000 0.447 170 V N 0.008 119.881 119.914 -0.067 0.000 2.295 170 V HA -0.256 3.862 4.120 -0.003 0.000 0.246 170 V C 2.483 178.634 176.094 0.094 0.000 1.049 170 V CA 2.272 64.599 62.300 0.045 0.000 1.024 170 V CB -0.666 31.212 31.823 0.092 0.000 0.648 170 V HN 0.530 nan 8.190 nan 0.000 0.447 171 K N 0.516 120.959 120.400 0.071 0.000 2.063 171 K HA -0.130 4.188 4.320 -0.003 0.000 0.208 171 K C 1.885 178.540 176.600 0.092 0.000 1.048 171 K CA 1.700 58.034 56.287 0.078 0.000 0.928 171 K CB -0.602 31.931 32.500 0.055 0.000 0.713 171 K HN 0.419 nan 8.250 nan 0.000 0.442 172 L N 0.573 121.851 121.223 0.092 0.000 2.093 172 L HA -0.174 4.164 4.340 -0.003 0.000 0.208 172 L C 1.874 178.877 176.870 0.221 0.000 1.085 172 L CA 1.097 56.018 54.840 0.136 0.000 0.755 172 L CB -0.556 41.563 42.059 0.101 0.000 0.904 172 L HN 0.247 nan 8.230 nan 0.000 0.435 173 N N 0.152 118.966 118.700 0.190 0.000 2.142 173 N HA -0.116 4.622 4.740 -0.003 0.000 0.186 173 N C 1.934 177.576 175.510 0.220 0.000 1.023 173 N CA 1.135 54.274 53.050 0.148 0.000 0.852 173 N CB -0.287 38.254 38.487 0.091 0.000 0.998 173 N HN 0.279 nan 8.380 nan 0.000 0.424 174 L N 1.003 122.345 121.223 0.198 0.000 2.131 174 L HA -0.157 4.182 4.340 -0.003 0.000 0.210 174 L C 2.235 179.169 176.870 0.107 0.000 1.092 174 L CA 1.074 56.008 54.840 0.157 0.000 0.759 174 L CB -0.429 41.703 42.059 0.121 0.000 0.903 174 L HN 0.219 nan 8.230 nan 0.000 0.435 175 Q N 0.033 119.897 119.800 0.107 0.000 2.124 175 Q HA -0.250 4.089 4.340 -0.003 0.000 0.202 175 Q C 2.234 178.284 176.000 0.084 0.000 0.977 175 Q CA 1.516 57.371 55.803 0.087 0.000 0.850 175 Q CB -0.081 28.711 28.738 0.090 0.000 0.901 175 Q HN 0.385 nan 8.270 nan 0.000 0.429 176 K N 0.729 121.185 120.400 0.094 0.000 2.057 176 K HA -0.174 4.144 4.320 -0.003 0.000 0.206 176 K C 2.080 178.705 176.600 0.042 0.000 1.050 176 K CA 0.770 57.073 56.287 0.026 0.000 0.935 176 K CB -0.110 32.283 32.500 -0.178 0.000 0.715 176 K HN 0.100 nan 8.250 nan 0.000 0.439 177 L N 1.000 122.283 121.223 0.100 0.000 2.043 177 L HA -0.117 4.221 4.340 -0.003 0.000 0.212 177 L C 2.113 178.974 176.870 -0.014 0.000 1.075 177 L CA 2.448 57.298 54.840 0.017 0.000 0.752 177 L CB -1.048 40.940 42.059 -0.118 0.000 0.891 177 L HN 0.298 nan 8.230 nan 0.000 0.432 178 G N -1.168 107.639 108.800 0.013 0.000 2.440 178 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.218 178 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.218 178 G C 1.534 176.447 174.900 0.022 0.000 1.154 178 G CA 1.085 46.195 45.100 0.017 0.000 0.767 178 G HN 0.350 nan 8.290 nan 0.000 0.552 179 V N 1.496 121.425 119.914 0.025 0.000 2.343 179 V HA -0.140 3.979 4.120 -0.003 0.000 0.247 179 V C 3.314 179.412 176.094 0.007 0.000 1.051 179 V CA 2.084 64.397 62.300 0.021 0.000 1.036 179 V CB -0.819 31.017 31.823 0.022 0.000 0.654 179 V HN 0.490 nan 8.190 nan 0.000 0.451 180 A N -0.096 122.721 122.820 -0.006 0.000 1.873 180 A HA -0.062 4.256 4.320 -0.003 0.000 0.215 180 A C 2.396 179.964 177.584 -0.027 0.000 1.186 180 A CA 1.949 53.971 52.037 -0.025 0.000 0.616 180 A CB -0.758 18.219 19.000 -0.040 0.000 0.823 180 A HN 0.564 nan 8.150 nan 0.000 0.442 181 A N -0.425 122.382 122.820 -0.023 0.000 1.969 181 A HA -0.043 4.276 4.320 -0.003 0.000 0.218 181 A C 2.324 179.914 177.584 0.011 0.000 1.169 181 A CA 2.280 54.309 52.037 -0.014 0.000 0.635 181 A CB -1.065 17.928 19.000 -0.012 0.000 0.810 181 A HN 0.743 nan 8.150 nan 0.000 0.445 182 T N -3.535 111.033 114.554 0.022 0.000 3.067 182 T HA 0.071 4.420 4.350 -0.003 0.000 0.257 182 T C 1.430 176.147 174.700 0.027 0.000 1.105 182 T CA 1.488 63.611 62.100 0.038 0.000 1.104 182 T CB -0.052 68.849 68.868 0.056 0.000 0.925 182 T HN 0.758 nan 8.240 nan 0.000 0.498 183 S N -0.416 115.293 115.700 0.016 0.000 2.661 183 S HA 0.643 5.111 4.470 -0.003 0.000 0.275 183 S C 0.536 175.141 174.600 0.007 0.000 1.075 183 S CA -0.075 58.132 58.200 0.013 0.000 1.251 183 S CB 0.053 63.261 63.200 0.014 0.000 1.167 183 S HN 0.690 nan 8.310 nan 0.000 0.648 184 A N 2.643 125.462 122.820 -0.001 0.000 2.303 184 A HA 0.811 5.129 4.320 -0.003 0.000 0.317 184 A C -2.707 174.877 177.584 -0.001 0.000 1.149 184 A CA -1.636 50.399 52.037 -0.003 0.000 0.822 184 A CB -0.398 18.591 19.000 -0.019 0.000 1.131 184 A HN 0.328 nan 8.150 nan 0.000 0.493 185 P HA 0.146 nan 4.420 nan 0.000 0.266 185 P C -0.009 177.309 177.300 0.029 0.000 1.195 185 P CA 0.343 63.462 63.100 0.031 0.000 0.768 185 P CB 0.272 32.003 31.700 0.050 0.000 0.838 186 M N 1.791 121.410 119.600 0.032 0.000 2.103 186 M HA 0.062 4.541 4.480 -0.003 0.000 0.291 186 M C 1.374 177.761 176.300 0.144 0.000 1.216 186 M CA 0.046 55.358 55.300 0.021 0.000 1.132 186 M CB 0.258 32.870 32.600 0.021 0.000 1.396 186 M HN 0.501 nan 8.290 nan 0.000 0.479 187 H N 0.155 119.219 119.070 -0.011 0.000 2.342 187 H HA 0.119 4.673 4.556 -0.003 0.000 0.334 187 H C 0.266 175.588 175.328 -0.010 0.000 1.207 187 H CA 1.510 57.551 56.048 -0.013 0.000 1.810 187 H CB 0.139 29.890 29.762 -0.019 0.000 1.530 187 H HN 0.807 nan 8.280 nan 0.000 0.618 188 D N -2.423 118.063 120.400 0.143 0.000 2.010 188 D HA 0.063 4.701 4.640 -0.003 0.000 0.056 188 D C -0.518 175.809 176.300 0.045 0.000 1.444 188 D CA -0.177 53.859 54.000 0.061 0.000 0.983 188 D CB 1.181 41.995 40.800 0.025 0.000 2.961 188 D HN 0.203 nan 8.370 nan 0.000 0.194 189 D N 0.000 120.421 120.400 0.035 0.000 6.856 189 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 189 D CA 0.000 54.013 54.000 0.021 0.000 0.868 189 D CB 0.000 40.809 40.800 0.014 0.000 0.688 189 D HN 0.000 nan 8.370 nan 0.000 0.683