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 3nte_1_B DATA FIRST_RESID 1 DATA SEQUENCE PIVQNIQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRVHPVHAGP XXXXXMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTN NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE LDIRQGPKEP FRDYVDRFYK TLRAEQASQE VKNWMTETLL VQNANPDcKT DATA SEQUENCE ILKALGPAAT LEEMMTAcQG V 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.275 177.300 -0.041 0.000 1.155 1 P CA 0.000 63.064 63.100 -0.059 0.000 0.800 1 P CB 0.000 31.638 31.700 -0.103 0.000 0.726 2 I N 0.312 120.864 120.570 -0.030 0.000 2.545 2 I HA 0.606 4.777 4.170 0.002 0.000 0.292 2 I C -0.880 175.216 176.117 -0.034 0.000 1.040 2 I CA -0.939 60.355 61.300 -0.010 0.000 1.068 2 I CB 2.201 40.209 38.000 0.013 0.000 1.251 2 I HN -0.002 nan 8.210 nan 0.000 0.424 3 V N 4.611 124.505 119.914 -0.033 0.000 2.876 3 V HA 0.377 4.498 4.120 0.002 0.000 0.312 3 V C -0.423 175.658 176.094 -0.020 0.000 1.085 3 V CA -0.821 61.459 62.300 -0.033 0.000 0.945 3 V CB 1.806 33.603 31.823 -0.044 0.000 1.017 3 V HN 0.739 nan 8.190 nan 0.000 0.428 4 Q N 3.231 123.020 119.800 -0.018 0.000 2.279 4 Q HA 0.291 4.632 4.340 0.002 0.000 0.256 4 Q C -0.127 175.865 176.000 -0.015 0.000 0.937 4 Q CA -0.512 55.282 55.803 -0.014 0.000 0.933 4 Q CB 1.091 29.821 28.738 -0.012 0.000 1.189 4 Q HN 0.951 nan 8.270 nan 0.000 0.417 5 N N 3.982 122.674 118.700 -0.013 0.000 2.366 5 N HA -0.002 4.739 4.740 0.002 0.000 0.277 5 N C 1.109 176.613 175.510 -0.011 0.000 1.275 5 N CA -0.375 52.668 53.050 -0.012 0.000 0.964 5 N CB 0.254 38.734 38.487 -0.011 0.000 1.167 5 N HN 0.674 nan 8.380 nan 0.000 0.568 6 I N -3.414 117.150 120.570 -0.010 0.000 3.001 6 I HA -0.033 4.138 4.170 0.002 0.000 0.268 6 I C 0.853 176.965 176.117 -0.008 0.000 1.267 6 I CA 1.188 62.483 61.300 -0.009 0.000 1.472 6 I CB -1.205 36.789 38.000 -0.009 0.000 1.089 6 I HN 0.379 nan 8.210 nan 0.000 0.468 7 Q N 1.848 121.643 119.800 -0.009 0.000 2.378 7 Q HA 0.122 4.463 4.340 0.002 0.000 0.205 7 Q C 1.816 177.811 176.000 -0.008 0.000 0.954 7 Q CA 1.196 56.994 55.803 -0.008 0.000 0.901 7 Q CB 0.132 28.865 28.738 -0.009 0.000 0.981 7 Q HN 0.785 nan 8.270 nan 0.000 0.483 8 G N 0.938 109.733 108.800 -0.009 0.000 2.213 8 G HA2 -0.287 3.674 3.960 0.002 0.000 0.226 8 G HA3 -0.287 3.674 3.960 0.002 0.000 0.226 8 G C 0.242 175.136 174.900 -0.010 0.000 0.992 8 G CA 0.292 45.387 45.100 -0.009 0.000 0.632 8 G HN 0.380 nan 8.290 nan 0.000 0.511 9 Q N 1.210 121.004 119.800 -0.011 0.000 2.337 9 Q HA 0.572 4.913 4.340 0.002 0.000 0.270 9 Q C 0.741 176.735 176.000 -0.010 0.000 1.002 9 Q CA 0.060 55.855 55.803 -0.012 0.000 0.888 9 Q CB 0.263 28.994 28.738 -0.013 0.000 1.222 9 Q HN 0.239 nan 8.270 nan 0.000 0.400 10 M N 4.318 123.912 119.600 -0.011 0.000 2.105 10 M HA 0.294 4.775 4.480 0.002 0.000 0.350 10 M C -0.758 175.542 176.300 0.001 0.000 1.308 10 M CA -0.235 55.061 55.300 -0.006 0.000 1.108 10 M CB 0.334 32.930 32.600 -0.006 0.000 1.622 10 M HN 0.559 nan 8.290 nan 0.000 0.468 11 V N 3.833 123.752 119.914 0.008 0.000 3.046 11 V HA 0.435 4.556 4.120 0.002 0.000 0.316 11 V C -0.426 175.702 176.094 0.058 0.000 1.104 11 V CA -0.770 61.546 62.300 0.027 0.000 1.006 11 V CB 2.242 34.073 31.823 0.013 0.000 1.058 11 V HN 0.863 nan 8.190 nan 0.000 0.440 12 H N 3.286 122.341 119.070 -0.026 0.000 2.732 12 H HA 0.296 4.853 4.556 0.002 0.000 0.351 12 H C -0.538 174.777 175.328 -0.022 0.000 1.090 12 H CA 0.067 56.100 56.048 -0.024 0.000 1.431 12 H CB 1.059 30.808 29.762 -0.022 0.000 1.447 12 H HN 0.732 nan 8.280 nan 0.000 0.582 13 Q N 3.507 122.955 119.800 -0.587 0.000 2.333 13 Q HA 0.466 4.807 4.340 0.002 0.000 0.268 13 Q C -1.204 174.354 176.000 -0.737 0.000 1.007 13 Q CA -0.984 54.533 55.803 -0.476 0.000 0.810 13 Q CB 1.334 29.925 28.738 -0.245 0.000 1.264 13 Q HN 0.784 nan 8.270 nan 0.000 0.452 14 A N 4.240 126.780 122.820 -0.467 0.000 2.498 14 A HA 0.148 4.469 4.320 0.002 0.000 0.239 14 A C 0.037 177.529 177.584 -0.154 0.000 1.068 14 A CA -0.267 51.623 52.037 -0.244 0.000 0.766 14 A CB 0.045 19.009 19.000 -0.060 0.000 1.003 14 A HN 0.923 nan 8.150 nan 0.000 0.497 15 I N 2.555 123.082 120.570 -0.071 0.000 2.533 15 I HA 0.186 4.357 4.170 0.002 0.000 0.284 15 I C 0.876 176.976 176.117 -0.027 0.000 1.109 15 I CA 0.014 61.283 61.300 -0.051 0.000 1.412 15 I CB 0.665 38.646 38.000 -0.031 0.000 1.396 15 I HN 0.726 nan 8.210 nan 0.000 0.543 16 S N 8.014 123.695 115.700 -0.032 0.000 2.558 16 S HA 0.163 4.634 4.470 0.002 0.000 0.293 16 S C -1.490 173.113 174.600 0.006 0.000 1.292 16 S CA -0.720 57.471 58.200 -0.016 0.000 1.063 16 S CB 0.886 64.074 63.200 -0.019 0.000 0.831 16 S HN 0.617 nan 8.310 nan 0.000 0.499 17 P HA -0.014 nan 4.420 nan 0.000 0.225 17 P C 1.281 178.599 177.300 0.031 0.000 1.148 17 P CA 0.766 63.882 63.100 0.027 0.000 0.779 17 P CB 0.073 31.786 31.700 0.022 0.000 0.780 18 R N -1.014 119.498 120.500 0.020 0.000 2.153 18 R HA -0.004 4.337 4.340 0.002 0.000 0.218 18 R C 1.661 177.980 176.300 0.032 0.000 1.072 18 R CA 1.291 57.405 56.100 0.022 0.000 0.990 18 R CB -0.452 29.855 30.300 0.011 0.000 0.889 18 R HN 0.057 nan 8.270 nan 0.000 0.452 19 T N 0.931 115.502 114.554 0.028 0.000 2.857 19 T HA -0.011 4.340 4.350 0.002 0.000 0.266 19 T C 1.654 176.406 174.700 0.087 0.000 1.048 19 T CA 0.817 62.938 62.100 0.035 0.000 1.139 19 T CB 0.032 68.897 68.868 -0.004 0.000 0.874 19 T HN 0.145 nan 8.240 nan 0.000 0.455 20 L N 1.111 122.388 121.223 0.090 0.000 2.056 20 L HA -0.077 4.264 4.340 0.002 0.000 0.207 20 L C 2.580 179.542 176.870 0.153 0.000 1.078 20 L CA 0.853 55.786 54.840 0.154 0.000 0.749 20 L CB -0.600 41.531 42.059 0.120 0.000 0.901 20 L HN 0.179 nan 8.230 nan 0.000 0.433 21 N N 0.567 119.321 118.700 0.089 0.000 2.094 21 N HA -0.198 4.543 4.740 0.002 0.000 0.191 21 N C 1.856 177.402 175.510 0.059 0.000 1.023 21 N CA 1.725 54.810 53.050 0.058 0.000 0.857 21 N CB -0.340 38.169 38.487 0.036 0.000 1.013 21 N HN 0.334 nan 8.380 nan 0.000 0.426 22 A N 0.879 123.748 122.820 0.082 0.000 1.933 22 A HA -0.152 4.170 4.320 0.002 0.000 0.218 22 A C 2.107 179.776 177.584 0.142 0.000 1.175 22 A CA 1.084 53.172 52.037 0.086 0.000 0.628 22 A CB -1.061 17.988 19.000 0.081 0.000 0.814 22 A HN 0.638 nan 8.150 nan 0.000 0.444 23 W N 1.429 122.727 121.300 -0.003 0.000 2.381 23 W HA -0.210 4.451 4.660 0.003 0.000 0.301 23 W C 1.934 178.450 176.519 -0.005 0.000 1.205 23 W CA 2.544 59.893 57.345 0.007 0.000 1.285 23 W CB -0.164 29.313 29.460 0.027 0.000 1.133 23 W HN 0.327 nan 8.180 nan 0.000 0.521 24 V N 0.450 120.250 119.914 -0.189 0.000 2.407 24 V HA -0.263 3.858 4.120 0.002 0.000 0.248 24 V C 2.278 178.212 176.094 -0.267 0.000 1.055 24 V CA 2.502 64.609 62.300 -0.322 0.000 1.049 24 V CB -1.167 30.585 31.823 -0.119 0.000 0.662 24 V HN 0.028 nan 8.190 nan 0.000 0.455 25 K N 0.854 121.167 120.400 -0.145 0.000 2.057 25 K HA 0.006 4.327 4.320 0.002 0.000 0.206 25 K C 1.959 178.474 176.600 -0.141 0.000 1.050 25 K CA 1.956 58.179 56.287 -0.107 0.000 0.935 25 K CB -0.986 31.487 32.500 -0.045 0.000 0.715 25 K HN 0.380 nan 8.250 nan 0.000 0.439 26 V N 0.154 119.981 119.914 -0.146 0.000 2.332 26 V HA -0.240 3.881 4.120 0.002 0.000 0.248 26 V C 2.252 178.179 176.094 -0.279 0.000 1.055 26 V CA 1.799 64.014 62.300 -0.142 0.000 1.038 26 V CB -0.309 31.500 31.823 -0.024 0.000 0.651 26 V HN 0.138 nan 8.190 nan 0.000 0.450 27 V N -0.243 119.366 119.914 -0.508 0.000 2.379 27 V HA -0.247 3.874 4.120 0.002 0.000 0.245 27 V C 2.454 178.331 176.094 -0.362 0.000 1.044 27 V CA 2.179 64.114 62.300 -0.607 0.000 1.036 27 V CB -0.538 30.722 31.823 -0.938 0.000 0.664 27 V HN 0.699 nan 8.190 nan 0.000 0.453 28 E N -0.065 119.991 120.200 -0.241 0.000 2.118 28 E HA -0.261 4.090 4.350 0.002 0.000 0.195 28 E C 2.083 178.627 176.600 -0.094 0.000 0.992 28 E CA 1.533 57.867 56.400 -0.112 0.000 0.804 28 E CB 0.055 29.706 29.700 -0.082 0.000 0.741 28 E HN 0.591 nan 8.360 nan 0.000 0.458 29 E N -0.074 120.061 120.200 -0.109 0.000 2.102 29 E HA -0.030 4.321 4.350 0.002 0.000 0.190 29 E C 1.429 177.988 176.600 -0.069 0.000 0.971 29 E CA 0.709 57.067 56.400 -0.069 0.000 0.821 29 E CB 0.235 29.902 29.700 -0.055 0.000 0.777 29 E HN 0.096 nan 8.360 nan 0.000 0.460 30 K N 0.237 120.568 120.400 -0.114 0.000 2.413 30 K HA 0.327 4.648 4.320 0.002 0.000 0.204 30 K C 0.117 176.615 176.600 -0.171 0.000 1.041 30 K CA -0.251 55.979 56.287 -0.095 0.000 1.082 30 K CB 0.956 33.416 32.500 -0.068 0.000 0.871 30 K HN -0.039 nan 8.250 nan 0.000 0.535 31 A N 0.874 123.503 122.820 -0.319 0.000 2.598 31 A HA 0.140 4.461 4.320 0.002 0.000 0.239 31 A C 0.219 177.440 177.584 -0.604 0.000 1.032 31 A CA 0.576 52.188 52.037 -0.708 0.000 0.760 31 A CB -0.945 17.432 19.000 -1.038 0.000 0.946 31 A HN 0.502 nan 8.150 nan 0.000 0.512 32 F N 0.097 120.021 119.950 -0.043 0.000 2.748 32 F HA -0.229 4.299 4.527 0.002 0.000 0.370 32 F C 0.981 176.776 175.800 -0.008 0.000 0.620 32 F CA 0.775 58.754 58.000 -0.036 0.000 1.233 32 F CB -1.885 37.155 39.000 0.067 0.000 1.708 32 F HN 0.727 nan 8.300 nan 0.000 0.298 33 S N 1.638 117.383 115.700 0.075 0.000 2.586 33 S HA 0.492 4.963 4.470 0.002 0.000 0.274 33 S C -1.036 173.585 174.600 0.036 0.000 1.281 33 S CA -1.087 57.148 58.200 0.059 0.000 1.035 33 S CB 1.611 64.830 63.200 0.032 0.000 0.962 33 S HN -0.109 nan 8.310 nan 0.000 0.512 34 P HA -0.016 nan 4.420 nan 0.000 0.225 34 P C 0.667 177.989 177.300 0.037 0.000 1.148 34 P CA 0.892 64.013 63.100 0.035 0.000 0.779 34 P CB 0.004 31.725 31.700 0.035 0.000 0.780 35 E N -0.419 119.801 120.200 0.034 0.000 2.265 35 E HA -0.092 4.259 4.350 0.002 0.000 0.196 35 E C 1.805 178.441 176.600 0.061 0.000 0.996 35 E CA 0.638 57.062 56.400 0.040 0.000 0.832 35 E CB -0.471 29.247 29.700 0.029 0.000 0.756 35 E HN 0.104 nan 8.360 nan 0.000 0.491 36 V N 1.100 121.047 119.914 0.055 0.000 2.392 36 V HA -0.274 3.848 4.120 0.002 0.000 0.249 36 V C 2.078 178.286 176.094 0.190 0.000 1.059 36 V CA 1.409 63.775 62.300 0.109 0.000 1.051 36 V CB -0.325 31.516 31.823 0.029 0.000 0.658 36 V HN 0.199 nan 8.190 nan 0.000 0.455 37 I N -0.141 120.501 120.570 0.120 0.000 2.163 37 I HA -0.092 4.079 4.170 0.002 0.000 0.240 37 I C -0.047 176.160 176.117 0.149 0.000 1.081 37 I CA 1.832 63.212 61.300 0.134 0.000 1.353 37 I CB -1.654 36.391 38.000 0.075 0.000 1.054 37 I HN 0.324 nan 8.210 nan 0.000 0.407 38 P HA -0.145 nan 4.420 nan 0.000 0.215 38 P C 1.930 179.271 177.300 0.069 0.000 1.153 38 P CA 1.418 64.558 63.100 0.066 0.000 0.853 38 P CB -0.119 31.609 31.700 0.046 0.000 0.788 39 M N -1.852 117.815 119.600 0.112 0.000 2.080 39 M HA -0.140 4.341 4.480 0.002 0.000 0.260 39 M C 2.128 178.501 176.300 0.122 0.000 1.068 39 M CA 1.656 57.032 55.300 0.128 0.000 1.109 39 M CB -1.921 30.788 32.600 0.182 0.000 1.342 39 M HN -0.044 nan 8.290 nan 0.000 0.405 40 F N 0.911 120.872 119.950 0.017 0.000 2.126 40 F HA -0.231 4.297 4.527 0.002 0.000 0.299 40 F C 2.815 178.462 175.800 -0.256 0.000 1.096 40 F CA 2.026 59.870 58.000 -0.262 0.000 1.255 40 F CB -0.564 38.240 39.000 -0.326 0.000 0.997 40 F HN 0.200 nan 8.300 nan 0.000 0.479 41 S N 0.009 115.588 115.700 -0.203 0.000 2.383 41 S HA -0.120 4.351 4.470 0.002 0.000 0.227 41 S C 2.235 176.673 174.600 -0.271 0.000 1.026 41 S CA 1.163 59.197 58.200 -0.276 0.000 0.981 41 S CB -0.782 62.376 63.200 -0.071 0.000 0.818 41 S HN 0.525 nan 8.310 nan 0.000 0.472 42 A N 1.510 124.227 122.820 -0.172 0.000 1.897 42 A HA 0.155 4.476 4.320 0.002 0.000 0.215 42 A C 2.091 179.570 177.584 -0.175 0.000 1.181 42 A CA 1.091 53.047 52.037 -0.135 0.000 0.620 42 A CB -0.765 18.197 19.000 -0.064 0.000 0.821 42 A HN 0.505 nan 8.150 nan 0.000 0.443 43 L N 0.940 122.041 121.223 -0.202 0.000 2.042 43 L HA -0.124 4.217 4.340 0.002 0.000 0.210 43 L C 2.478 179.158 176.870 -0.316 0.000 1.076 43 L CA 2.460 57.175 54.840 -0.208 0.000 0.749 43 L CB -1.136 40.818 42.059 -0.175 0.000 0.893 43 L HN 0.582 nan 8.230 nan 0.000 0.432 44 S N -1.355 114.039 115.700 -0.510 0.000 2.660 44 S HA 0.049 4.520 4.470 0.002 0.000 0.227 44 S C 0.630 175.025 174.600 -0.341 0.000 0.948 44 S CA -0.528 57.356 58.200 -0.526 0.000 0.948 44 S CB -0.511 62.143 63.200 -0.912 0.000 0.779 44 S HN 0.320 nan 8.310 nan 0.000 0.487 45 E N 2.030 122.081 120.200 -0.249 0.000 2.694 45 E HA 0.320 4.671 4.350 0.002 0.000 0.250 45 E C 1.310 177.827 176.600 -0.139 0.000 0.963 45 E CA 1.208 57.506 56.400 -0.171 0.000 0.949 45 E CB -0.659 28.964 29.700 -0.127 0.000 0.911 45 E HN 0.567 nan 8.360 nan 0.000 0.500 46 G N 2.707 111.436 108.800 -0.119 0.000 2.148 46 G HA2 -0.272 3.689 3.960 0.002 0.000 0.254 46 G HA3 -0.272 3.689 3.960 0.002 0.000 0.254 46 G C 0.377 175.233 174.900 -0.075 0.000 0.981 46 G CA 0.106 45.154 45.100 -0.085 0.000 0.670 46 G HN 1.007 nan 8.290 nan 0.000 0.528 47 A N 0.764 123.520 122.820 -0.107 0.000 2.477 47 A HA 0.625 4.946 4.320 0.002 0.000 0.246 47 A C 1.169 178.734 177.584 -0.031 0.000 1.078 47 A CA 1.182 53.170 52.037 -0.081 0.000 0.770 47 A CB 0.098 19.005 19.000 -0.155 0.000 1.011 47 A HN 1.814 nan 8.150 nan 0.000 0.494 48 T N 0.953 115.522 114.554 0.025 0.000 2.828 48 T HA 0.351 4.702 4.350 0.002 0.000 0.290 48 T C -1.876 172.853 174.700 0.048 0.000 1.019 48 T CA -1.159 60.961 62.100 0.034 0.000 1.031 48 T CB 0.478 69.368 68.868 0.037 0.000 1.001 48 T HN 0.327 nan 8.240 nan 0.000 0.531 49 P HA -0.146 nan 4.420 nan 0.000 0.216 49 P C 1.787 179.179 177.300 0.154 0.000 1.153 49 P CA 1.159 64.371 63.100 0.187 0.000 0.858 49 P CB -0.002 31.728 31.700 0.050 0.000 0.789 50 Q N -0.305 119.527 119.800 0.053 0.000 2.135 50 Q HA -0.221 4.120 4.340 0.002 0.000 0.204 50 Q C 1.500 177.529 176.000 0.049 0.000 0.981 50 Q CA 1.702 57.521 55.803 0.027 0.000 0.856 50 Q CB -0.442 28.256 28.738 -0.067 0.000 0.902 50 Q HN 0.200 nan 8.270 nan 0.000 0.425 51 D N 0.470 120.902 120.400 0.053 0.000 2.097 51 D HA -0.161 4.480 4.640 0.002 0.000 0.195 51 D C 2.067 178.376 176.300 0.014 0.000 0.989 51 D CA 1.044 55.077 54.000 0.054 0.000 0.827 51 D CB -0.254 40.578 40.800 0.053 0.000 0.966 51 D HN 0.322 nan 8.370 nan 0.000 0.456 52 L N 0.967 122.196 121.223 0.010 0.000 2.043 52 L HA -0.203 4.138 4.340 0.002 0.000 0.212 52 L C 2.114 179.016 176.870 0.055 0.000 1.075 52 L CA 0.982 55.810 54.840 -0.019 0.000 0.752 52 L CB -0.473 41.533 42.059 -0.087 0.000 0.891 52 L HN 0.004 nan 8.230 nan 0.000 0.432 53 N N -0.734 118.047 118.700 0.134 0.000 2.244 53 N HA -0.122 4.619 4.740 0.002 0.000 0.183 53 N C 1.840 177.416 175.510 0.110 0.000 1.016 53 N CA 1.635 54.773 53.050 0.146 0.000 0.866 53 N CB -0.422 38.163 38.487 0.164 0.000 0.980 53 N HN 0.292 nan 8.380 nan 0.000 0.430 54 T N 1.765 116.372 114.554 0.089 0.000 2.684 54 T HA -0.068 4.283 4.350 0.002 0.000 0.267 54 T C 2.080 176.851 174.700 0.117 0.000 1.036 54 T CA 1.093 63.247 62.100 0.089 0.000 1.148 54 T CB -0.114 68.799 68.868 0.075 0.000 0.863 54 T HN 0.224 nan 8.240 nan 0.000 0.436 55 M N 0.404 120.059 119.600 0.090 0.000 2.117 55 M HA -0.018 4.463 4.480 0.002 0.000 0.262 55 M C 2.301 178.788 176.300 0.312 0.000 1.065 55 M CA 1.563 56.940 55.300 0.129 0.000 1.114 55 M CB -0.670 31.829 32.600 -0.169 0.000 1.361 55 M HN 0.188 nan 8.290 nan 0.000 0.408 56 L N 0.794 122.141 121.223 0.206 0.000 2.017 56 L HA -0.238 4.103 4.340 0.002 0.000 0.208 56 L C 1.991 178.976 176.870 0.192 0.000 1.073 56 L CA 1.516 56.482 54.840 0.210 0.000 0.745 56 L CB -0.932 41.197 42.059 0.117 0.000 0.894 56 L HN 0.493 nan 8.230 nan 0.000 0.432 57 N N -2.304 116.490 118.700 0.155 0.000 2.461 57 N HA -0.110 4.631 4.740 0.002 0.000 0.188 57 N C 1.342 176.928 175.510 0.126 0.000 1.134 57 N CA 0.679 53.804 53.050 0.125 0.000 0.878 57 N CB -0.459 38.088 38.487 0.100 0.000 0.972 57 N HN -0.020 nan 8.380 nan 0.000 0.456 58 T N -0.266 114.387 114.554 0.166 0.000 3.023 58 T HA 0.006 4.357 4.350 0.002 0.000 0.266 58 T C 1.021 175.780 174.700 0.098 0.000 1.093 58 T CA 1.094 63.282 62.100 0.147 0.000 1.129 58 T CB -0.085 68.914 68.868 0.219 0.000 0.899 58 T HN 0.294 nan 8.240 nan 0.000 0.491 59 V N -0.961 119.015 119.914 0.103 0.000 2.982 59 V HA 0.588 4.709 4.120 0.002 0.000 0.368 59 V C 1.881 178.063 176.094 0.145 0.000 1.350 59 V CA 0.034 62.360 62.300 0.042 0.000 1.251 59 V CB -0.299 31.400 31.823 -0.207 0.000 1.284 59 V HN 0.232 nan 8.190 nan 0.000 0.533 60 G N 1.391 110.267 108.800 0.127 0.000 2.501 60 G HA2 -0.085 3.876 3.960 0.002 0.000 0.220 60 G HA3 -0.085 3.876 3.960 0.002 0.000 0.220 60 G C 1.323 176.297 174.900 0.123 0.000 1.114 60 G CA 0.756 45.927 45.100 0.120 0.000 0.757 60 G HN 0.784 nan 8.290 nan 0.000 0.559 61 G N -0.623 108.254 108.800 0.127 0.000 2.559 61 G HA2 -0.094 3.867 3.960 0.002 0.000 0.216 61 G HA3 -0.094 3.867 3.960 0.002 0.000 0.216 61 G C 0.787 175.685 174.900 -0.002 0.000 1.126 61 G CA -0.099 45.028 45.100 0.045 0.000 0.778 61 G HN 0.615 nan 8.290 nan 0.000 0.543 62 H N 0.887 119.977 119.070 0.032 0.000 2.799 62 H HA 0.168 4.725 4.556 0.002 0.000 0.225 62 H C 1.304 176.681 175.328 0.082 0.000 1.904 62 H CA -0.136 55.953 56.048 0.069 0.000 1.344 62 H CB 0.240 30.034 29.762 0.053 0.000 1.744 62 H HN 0.448 nan 8.280 nan 0.000 0.542 63 Q N 1.098 120.970 119.800 0.120 0.000 2.077 63 Q HA -0.177 4.164 4.340 0.002 0.000 0.206 63 Q C 2.391 178.458 176.000 0.111 0.000 0.989 63 Q CA 1.667 57.528 55.803 0.097 0.000 0.853 63 Q CB 0.108 28.881 28.738 0.058 0.000 0.907 63 Q HN 0.629 nan 8.270 nan 0.000 0.418 64 A N 1.010 123.906 122.820 0.126 0.000 1.877 64 A HA -0.127 4.194 4.320 0.002 0.000 0.216 64 A C 2.318 179.997 177.584 0.158 0.000 1.186 64 A CA 1.723 53.839 52.037 0.132 0.000 0.620 64 A CB -0.821 18.261 19.000 0.136 0.000 0.822 64 A HN 0.423 nan 8.150 nan 0.000 0.443 65 A N -0.971 121.980 122.820 0.218 0.000 1.933 65 A HA -0.124 4.197 4.320 0.002 0.000 0.218 65 A C 2.182 179.830 177.584 0.106 0.000 1.175 65 A CA 1.919 54.062 52.037 0.175 0.000 0.628 65 A CB -0.485 18.663 19.000 0.246 0.000 0.814 65 A HN 0.448 nan 8.150 nan 0.000 0.444 66 M N -0.881 118.790 119.600 0.117 0.000 2.175 66 M HA -0.117 4.364 4.480 0.002 0.000 0.264 66 M C 2.168 178.511 176.300 0.072 0.000 1.063 66 M CA 1.167 56.519 55.300 0.087 0.000 1.119 66 M CB -1.059 31.600 32.600 0.098 0.000 1.377 66 M HN 0.401 nan 8.290 nan 0.000 0.415 67 Q N -0.327 119.517 119.800 0.073 0.000 2.119 67 Q HA 0.002 4.343 4.340 0.002 0.000 0.201 67 Q C 2.042 178.072 176.000 0.050 0.000 0.972 67 Q CA 1.208 57.046 55.803 0.058 0.000 0.847 67 Q CB -0.298 28.473 28.738 0.055 0.000 0.903 67 Q HN 0.568 nan 8.270 nan 0.000 0.433 68 M N -0.471 119.161 119.600 0.053 0.000 2.132 68 M HA -0.164 4.317 4.480 0.002 0.000 0.263 68 M C 2.007 178.322 176.300 0.025 0.000 1.065 68 M CA 0.837 56.159 55.300 0.037 0.000 1.122 68 M CB -0.263 32.359 32.600 0.037 0.000 1.365 68 M HN 0.128 nan 8.290 nan 0.000 0.411 69 L N 0.883 122.121 121.223 0.025 0.000 2.042 69 L HA -0.230 4.111 4.340 0.002 0.000 0.210 69 L C 2.449 179.347 176.870 0.047 0.000 1.076 69 L CA 1.899 56.751 54.840 0.020 0.000 0.749 69 L CB -0.751 41.314 42.059 0.010 0.000 0.893 69 L HN 0.224 nan 8.230 nan 0.000 0.432 70 K N -0.443 119.990 120.400 0.055 0.000 2.057 70 K HA -0.172 4.149 4.320 0.002 0.000 0.206 70 K C 1.903 178.528 176.600 0.041 0.000 1.050 70 K CA 1.473 57.799 56.287 0.065 0.000 0.935 70 K CB -0.013 32.523 32.500 0.061 0.000 0.715 70 K HN 0.458 nan 8.250 nan 0.000 0.439 71 E N -0.300 119.916 120.200 0.027 0.000 2.110 71 E HA -0.126 4.225 4.350 0.002 0.000 0.193 71 E C 1.853 178.449 176.600 -0.007 0.000 0.988 71 E CA 1.588 57.994 56.400 0.009 0.000 0.804 71 E CB 0.032 29.739 29.700 0.011 0.000 0.745 71 E HN 0.327 nan 8.360 nan 0.000 0.458 72 T N 1.408 115.962 114.554 -0.000 0.000 2.812 72 T HA -0.094 4.258 4.350 0.002 0.000 0.264 72 T C 1.860 176.535 174.700 -0.040 0.000 1.042 72 T CA 0.587 62.676 62.100 -0.019 0.000 1.140 72 T CB -0.027 68.840 68.868 -0.001 0.000 0.870 72 T HN 0.046 nan 8.240 nan 0.000 0.445 73 I N 2.480 123.066 120.570 0.028 0.000 2.151 73 I HA -0.199 3.972 4.170 0.002 0.000 0.243 73 I C 2.088 178.155 176.117 -0.083 0.000 1.080 73 I CA 1.441 62.781 61.300 0.067 0.000 1.339 73 I CB -1.546 36.592 38.000 0.230 0.000 1.039 73 I HN 0.378 nan 8.210 nan 0.000 0.409 74 N N 0.246 118.917 118.700 -0.048 0.000 2.104 74 N HA -0.245 4.496 4.740 0.002 0.000 0.190 74 N C 1.873 177.304 175.510 -0.133 0.000 1.024 74 N CA 1.242 54.247 53.050 -0.074 0.000 0.853 74 N CB -0.128 38.340 38.487 -0.032 0.000 1.008 74 N HN 0.458 nan 8.380 nan 0.000 0.424 75 E N 0.763 120.882 120.200 -0.135 0.000 2.047 75 E HA -0.185 4.166 4.350 0.002 0.000 0.191 75 E C 1.502 177.948 176.600 -0.257 0.000 0.987 75 E CA 0.915 57.227 56.400 -0.148 0.000 0.799 75 E CB 0.249 29.886 29.700 -0.105 0.000 0.752 75 E HN 0.312 nan 8.360 nan 0.000 0.449 76 E N 0.403 120.337 120.200 -0.443 0.000 2.072 76 E HA -0.175 4.176 4.350 0.002 0.000 0.191 76 E C 2.029 178.053 176.600 -0.960 0.000 0.985 76 E CA 0.969 56.882 56.400 -0.813 0.000 0.801 76 E CB -0.474 28.349 29.700 -1.461 0.000 0.750 76 E HN 0.324 nan 8.360 nan 0.000 0.452 77 A N 1.963 124.235 122.820 -0.913 0.000 1.892 77 A HA -0.164 4.157 4.320 0.002 0.000 0.218 77 A C 2.484 179.995 177.584 -0.121 0.000 1.188 77 A CA 2.519 54.260 52.037 -0.493 0.000 0.631 77 A CB -0.747 18.120 19.000 -0.221 0.000 0.822 77 A HN 0.293 nan 8.150 nan 0.000 0.447 78 A N -0.480 122.268 122.820 -0.119 0.000 1.933 78 A HA -0.124 4.197 4.320 0.002 0.000 0.218 78 A C 1.967 179.553 177.584 0.004 0.000 1.175 78 A CA 2.131 54.150 52.037 -0.030 0.000 0.628 78 A CB -0.438 18.535 19.000 -0.045 0.000 0.814 78 A HN 0.606 nan 8.150 nan 0.000 0.444 79 E N -0.622 119.556 120.200 -0.035 0.000 2.072 79 E HA -0.192 4.160 4.350 0.002 0.000 0.191 79 E C 1.822 178.495 176.600 0.121 0.000 0.985 79 E CA 1.301 57.707 56.400 0.009 0.000 0.801 79 E CB -0.464 29.219 29.700 -0.029 0.000 0.750 79 E HN 0.694 nan 8.360 nan 0.000 0.452 80 W N 1.587 122.895 121.300 0.013 0.000 2.333 80 W HA -0.219 4.442 4.660 0.001 0.000 0.316 80 W C 0.983 177.631 176.519 0.216 0.000 1.215 80 W CA 2.147 59.615 57.345 0.205 0.000 1.278 80 W CB -0.459 29.145 29.460 0.240 0.000 1.154 80 W HN 0.133 nan 8.180 nan 0.000 0.486 81 D N -0.204 120.392 120.400 0.328 0.000 2.149 81 D HA -0.218 4.423 4.640 0.002 0.000 0.198 81 D C 2.200 178.542 176.300 0.070 0.000 0.990 81 D CA 1.622 55.741 54.000 0.198 0.000 0.839 81 D CB -0.605 40.289 40.800 0.156 0.000 0.948 81 D HN 0.240 nan 8.370 nan 0.000 0.460 82 R N 0.469 120.993 120.500 0.039 0.000 2.080 82 R HA -0.107 4.234 4.340 0.002 0.000 0.236 82 R C 1.906 178.159 176.300 -0.079 0.000 1.137 82 R CA 1.120 57.212 56.100 -0.015 0.000 0.943 82 R CB -0.413 29.877 30.300 -0.018 0.000 0.846 82 R HN 0.062 nan 8.270 nan 0.000 0.431 83 V N 1.171 120.999 119.914 -0.144 0.000 3.649 83 V HA 0.029 4.150 4.120 0.002 0.000 0.275 83 V C -0.362 175.376 176.094 -0.593 0.000 1.281 83 V CA 0.481 62.589 62.300 -0.319 0.000 1.143 83 V CB -0.224 31.397 31.823 -0.336 0.000 0.892 83 V HN 0.316 nan 8.190 nan 0.000 0.441 84 H N 0.657 119.533 119.070 -0.324 0.000 2.348 84 H HA 0.336 4.893 4.556 0.001 0.000 0.232 84 H C -2.616 172.626 175.328 -0.144 0.000 1.419 84 H CA -1.750 54.108 56.048 -0.316 0.000 1.416 84 H CB 0.769 30.196 29.762 -0.558 0.000 1.510 84 H HN 0.339 nan 8.280 nan 0.000 0.507 85 P HA -0.084 nan 4.420 nan 0.000 0.265 85 P C 0.663 177.999 177.300 0.060 0.000 1.193 85 P CA 0.019 63.125 63.100 0.010 0.000 0.765 85 P CB 1.186 32.874 31.700 -0.020 0.000 0.823 86 V N 3.687 123.654 119.914 0.089 0.000 3.185 86 V HA 0.098 4.219 4.120 0.002 0.000 0.305 86 V C -0.361 175.847 176.094 0.190 0.000 1.090 86 V CA 0.311 62.685 62.300 0.122 0.000 1.107 86 V CB 0.383 32.267 31.823 0.101 0.000 1.061 86 V HN 0.567 nan 8.190 nan 0.000 0.480 87 H N 3.326 122.421 119.070 0.041 0.000 3.239 87 H HA 0.665 5.223 4.556 0.002 0.000 0.320 87 H C -0.062 175.287 175.328 0.036 0.000 1.074 87 H CA 0.217 56.285 56.048 0.033 0.000 1.553 87 H CB 0.954 30.733 29.762 0.029 0.000 1.752 87 H HN 0.967 nan 8.280 nan 0.000 0.513 88 A N 2.204 124.913 122.820 -0.185 0.000 2.296 88 A HA 0.688 5.009 4.320 0.002 0.000 0.264 88 A C 1.206 178.636 177.584 -0.257 0.000 1.097 88 A CA 0.535 52.480 52.037 -0.153 0.000 0.811 88 A CB 0.138 19.084 19.000 -0.089 0.000 1.072 88 A HN 1.128 nan 8.150 nan 0.000 0.495 89 G N -0.519 108.202 108.800 -0.132 0.000 4.278 89 G HA2 0.111 4.072 3.960 0.002 0.000 0.160 89 G HA3 0.111 4.072 3.960 0.002 0.000 0.160 89 G C -1.429 173.444 174.900 -0.045 0.000 2.002 89 G CA 0.170 45.206 45.100 -0.106 0.000 1.013 89 G HN 0.862 nan 8.290 nan 0.000 0.315 97 R N 1.213 121.826 120.500 0.188 0.000 2.697 97 R HA 0.122 4.463 4.340 0.002 0.000 0.265 97 R C -0.241 176.310 176.300 0.417 0.000 1.009 97 R CA 0.011 56.262 56.100 0.253 0.000 1.099 97 R CB 0.636 31.075 30.300 0.231 0.000 0.965 97 R HN 0.714 nan 8.270 nan 0.000 0.428 98 E N 3.356 123.720 120.200 0.274 0.000 2.373 98 E HA 0.165 4.517 4.350 0.002 0.000 0.267 98 E C -1.943 174.691 176.600 0.057 0.000 1.032 98 E CA -2.005 54.506 56.400 0.185 0.000 0.889 98 E CB 0.721 30.497 29.700 0.126 0.000 0.984 98 E HN 0.442 nan 8.360 nan 0.000 0.425 99 P HA 0.030 nan 4.420 nan 0.000 0.271 99 P C -0.805 176.399 177.300 -0.160 0.000 1.216 99 P CA -0.034 62.677 63.100 -0.648 0.000 0.771 99 P CB 0.668 31.435 31.700 -1.554 0.000 0.864 100 R N 1.797 122.248 120.500 -0.081 0.000 2.574 100 R HA 0.256 4.597 4.340 0.002 0.000 0.266 100 R C 2.039 178.276 176.300 -0.105 0.000 1.157 100 R CA -0.139 55.998 56.100 0.062 0.000 1.187 100 R CB -0.737 29.605 30.300 0.069 0.000 1.179 100 R HN 0.587 nan 8.270 nan 0.000 0.600 101 G N 0.177 109.011 108.800 0.055 0.000 2.440 101 G HA2 -0.295 3.666 3.960 0.002 0.000 0.218 101 G HA3 -0.295 3.666 3.960 0.002 0.000 0.218 101 G C 1.319 176.197 174.900 -0.036 0.000 1.154 101 G CA 1.255 46.361 45.100 0.010 0.000 0.767 101 G HN 0.605 nan 8.290 nan 0.000 0.552 102 S N 0.492 116.167 115.700 -0.042 0.000 2.453 102 S HA -0.041 4.430 4.470 0.002 0.000 0.231 102 S C 1.642 176.177 174.600 -0.109 0.000 1.005 102 S CA 1.342 59.505 58.200 -0.061 0.000 0.949 102 S CB -0.057 63.130 63.200 -0.022 0.000 0.774 102 S HN 0.318 nan 8.310 nan 0.000 0.510 103 D N 1.782 122.103 120.400 -0.132 0.000 2.149 103 D HA 0.107 4.749 4.640 0.002 0.000 0.201 103 D C 1.837 177.985 176.300 -0.254 0.000 0.972 103 D CA 0.797 54.726 54.000 -0.119 0.000 0.835 103 D CB -0.220 40.488 40.800 -0.154 0.000 0.966 103 D HN 0.430 nan 8.370 nan 0.000 0.476 104 I N 1.291 121.594 120.570 -0.444 0.000 2.315 104 I HA -0.179 3.992 4.170 0.002 0.000 0.248 104 I C 2.316 178.033 176.117 -0.667 0.000 1.117 104 I CA 0.761 61.703 61.300 -0.598 0.000 1.404 104 I CB -0.068 37.385 38.000 -0.912 0.000 1.071 104 I HN -0.109 nan 8.210 nan 0.000 0.419 105 A N 0.160 122.606 122.820 -0.623 0.000 2.209 105 A HA 0.168 4.489 4.320 0.002 0.000 0.212 105 A C 1.965 179.129 177.584 -0.699 0.000 1.158 105 A CA 0.973 52.356 52.037 -1.090 0.000 0.742 105 A CB -0.779 17.946 19.000 -0.458 0.000 0.790 105 A HN 0.594 nan 8.150 nan 0.000 0.472 106 G N -2.295 106.293 108.800 -0.353 0.000 2.179 106 G HA2 -0.301 3.661 3.960 0.002 0.000 0.260 106 G HA3 -0.301 3.661 3.960 0.002 0.000 0.260 106 G C 0.933 175.792 174.900 -0.070 0.000 0.977 106 G CA 1.055 46.070 45.100 -0.141 0.000 0.641 106 G HN 0.470 nan 8.290 nan 0.000 0.533 107 T N 0.396 114.901 114.554 -0.081 0.000 2.942 107 T HA 0.099 4.450 4.350 0.002 0.000 0.265 107 T C 2.303 176.998 174.700 -0.009 0.000 1.062 107 T CA 2.321 64.402 62.100 -0.031 0.000 1.139 107 T CB -0.130 68.721 68.868 -0.028 0.000 0.883 107 T HN 0.998 nan 8.240 nan 0.000 0.468 108 T N -0.405 114.148 114.554 -0.003 0.000 3.084 108 T HA 0.334 4.685 4.350 0.002 0.000 0.270 108 T C 0.521 175.254 174.700 0.055 0.000 1.008 108 T CA -0.459 61.655 62.100 0.024 0.000 0.900 108 T CB 0.097 68.982 68.868 0.028 0.000 1.084 108 T HN 0.298 nan 8.240 nan 0.000 0.538 109 S N 1.365 117.100 115.700 0.059 0.000 2.566 109 S HA 0.691 5.162 4.470 0.002 0.000 0.298 109 S C 0.022 174.635 174.600 0.023 0.000 1.083 109 S CA -0.585 57.674 58.200 0.099 0.000 0.978 109 S CB 1.645 65.009 63.200 0.272 0.000 1.073 109 S HN 0.455 nan 8.310 nan 0.000 0.491 110 T N 0.147 114.685 114.554 -0.026 0.000 2.874 110 T HA 0.376 4.727 4.350 0.002 0.000 0.281 110 T C 1.136 175.787 174.700 -0.082 0.000 0.994 110 T CA -0.689 61.374 62.100 -0.061 0.000 1.015 110 T CB 0.679 69.496 68.868 -0.085 0.000 1.028 110 T HN 0.635 nan 8.240 nan 0.000 0.523 111 L N 0.755 121.920 121.223 -0.097 0.000 2.042 111 L HA -0.079 4.262 4.340 0.002 0.000 0.210 111 L C 2.837 179.629 176.870 -0.129 0.000 1.076 111 L CA 1.977 56.740 54.840 -0.128 0.000 0.749 111 L CB -1.108 40.836 42.059 -0.191 0.000 0.893 111 L HN 0.966 nan 8.230 nan 0.000 0.432 112 Q N -0.600 119.120 119.800 -0.133 0.000 2.096 112 Q HA -0.256 4.085 4.340 0.002 0.000 0.204 112 Q C 2.044 177.906 176.000 -0.229 0.000 0.982 112 Q CA 2.183 57.898 55.803 -0.145 0.000 0.850 112 Q CB -0.097 28.565 28.738 -0.127 0.000 0.901 112 Q HN 0.698 nan 8.270 nan 0.000 0.422 113 E N -0.075 119.938 120.200 -0.311 0.000 2.106 113 E HA -0.205 4.146 4.350 0.002 0.000 0.192 113 E C 2.156 178.366 176.600 -0.650 0.000 0.984 113 E CA 1.062 57.080 56.400 -0.637 0.000 0.806 113 E CB 0.025 29.293 29.700 -0.721 0.000 0.750 113 E HN 0.440 nan 8.360 nan 0.000 0.458 114 Q N 0.560 120.232 119.800 -0.212 0.000 2.020 114 Q HA -0.160 4.182 4.340 0.002 0.000 0.202 114 Q C 2.279 178.292 176.000 0.022 0.000 0.982 114 Q CA 1.288 57.133 55.803 0.070 0.000 0.838 114 Q CB -0.147 28.628 28.738 0.062 0.000 0.899 114 Q HN 0.318 nan 8.270 nan 0.000 0.423 115 I N 0.322 120.861 120.570 -0.052 0.000 2.335 115 I HA -0.236 3.935 4.170 0.002 0.000 0.251 115 I C 2.252 178.334 176.117 -0.058 0.000 1.129 115 I CA 1.116 62.396 61.300 -0.033 0.000 1.402 115 I CB -0.597 37.382 38.000 -0.035 0.000 1.069 115 I HN 0.319 nan 8.210 nan 0.000 0.424 116 G N 0.312 109.013 108.800 -0.166 0.000 2.404 116 G HA2 -0.208 3.753 3.960 0.002 0.000 0.215 116 G HA3 -0.208 3.753 3.960 0.002 0.000 0.215 116 G C 1.348 176.178 174.900 -0.116 0.000 1.174 116 G CA 0.197 45.173 45.100 -0.206 0.000 0.780 116 G HN 0.293 nan 8.290 nan 0.000 0.537 117 W N 0.628 121.912 121.300 -0.027 0.000 2.358 117 W HA 0.079 4.740 4.660 0.001 0.000 0.303 117 W C 2.720 179.223 176.519 -0.025 0.000 1.208 117 W CA 0.694 58.024 57.345 -0.025 0.000 1.274 117 W CB -0.851 28.582 29.460 -0.046 0.000 1.138 117 W HN 0.223 nan 8.180 nan 0.000 0.515 118 M N -0.763 118.952 119.600 0.191 0.000 2.279 118 M HA -0.134 4.347 4.480 0.002 0.000 0.264 118 M C 1.739 178.076 176.300 0.062 0.000 1.062 118 M CA 1.750 57.109 55.300 0.099 0.000 1.099 118 M CB -0.488 32.149 32.600 0.062 0.000 1.394 118 M HN -0.199 nan 8.290 nan 0.000 0.426 119 T N -0.861 113.723 114.554 0.050 0.000 3.085 119 T HA 0.121 4.472 4.350 0.002 0.000 0.264 119 T C 0.264 174.982 174.700 0.030 0.000 1.019 119 T CA -0.339 61.778 62.100 0.028 0.000 0.910 119 T CB -0.132 68.741 68.868 0.008 0.000 1.059 119 T HN 0.162 nan 8.240 nan 0.000 0.542 120 N N 2.385 121.116 118.700 0.053 0.000 2.294 120 N HA 0.192 4.933 4.740 0.002 0.000 0.248 120 N C -0.474 175.068 175.510 0.054 0.000 1.300 120 N CA -0.018 53.065 53.050 0.055 0.000 0.925 120 N CB 0.459 39.004 38.487 0.097 0.000 1.188 120 N HN 0.208 nan 8.380 nan 0.000 0.512 121 N N 0.417 119.147 118.700 0.051 0.000 2.576 121 N HA 0.434 5.175 4.740 0.002 0.000 0.269 121 N C -2.814 172.726 175.510 0.051 0.000 1.058 121 N CA -1.321 51.755 53.050 0.045 0.000 0.860 121 N CB 0.570 39.075 38.487 0.030 0.000 1.249 121 N HN 0.386 nan 8.380 nan 0.000 0.525 122 P HA 0.497 nan 4.420 nan 0.000 0.276 122 P C -2.836 174.511 177.300 0.078 0.000 1.244 122 P CA -1.263 61.873 63.100 0.059 0.000 0.801 122 P CB 0.149 31.883 31.700 0.057 0.000 1.006 123 P HA 0.296 nan 4.420 nan 0.000 0.282 123 P C -0.726 176.628 177.300 0.090 0.000 1.249 123 P CA -0.198 62.952 63.100 0.084 0.000 0.806 123 P CB 0.582 32.316 31.700 0.057 0.000 0.984 124 I N 3.684 124.321 120.570 0.111 0.000 2.390 124 I HA 0.219 4.390 4.170 0.002 0.000 0.283 124 I C -2.221 173.908 176.117 0.019 0.000 1.016 124 I CA -3.105 58.233 61.300 0.063 0.000 1.151 124 I CB 1.333 39.342 38.000 0.015 0.000 1.293 124 I HN 0.128 nan 8.210 nan 0.000 0.458 125 P HA 0.051 nan 4.420 nan 0.000 0.237 125 P C 1.210 178.431 177.300 -0.131 0.000 1.788 125 P CA -0.036 63.039 63.100 -0.042 0.000 1.061 125 P CB 0.135 31.815 31.700 -0.034 0.000 1.967 126 V N 0.694 120.521 119.914 -0.144 0.000 2.594 126 V HA -0.067 4.054 4.120 0.002 0.000 0.253 126 V C 2.240 178.204 176.094 -0.217 0.000 1.069 126 V CA 2.026 64.156 62.300 -0.283 0.000 1.082 126 V CB -1.871 29.788 31.823 -0.274 0.000 0.680 126 V HN 0.296 nan 8.190 nan 0.000 0.469 127 G N -0.004 108.731 108.800 -0.107 0.000 2.418 127 G HA2 -0.166 3.795 3.960 0.002 0.000 0.217 127 G HA3 -0.166 3.795 3.960 0.002 0.000 0.217 127 G C 1.518 176.345 174.900 -0.123 0.000 1.158 127 G CA 0.841 45.895 45.100 -0.076 0.000 0.771 127 G HN 0.533 nan 8.290 nan 0.000 0.545 128 E N 0.346 120.462 120.200 -0.139 0.000 2.158 128 E HA 0.027 4.378 4.350 0.002 0.000 0.191 128 E C 2.602 179.079 176.600 -0.204 0.000 0.982 128 E CA 0.190 56.505 56.400 -0.141 0.000 0.823 128 E CB -0.111 29.530 29.700 -0.098 0.000 0.766 128 E HN 0.509 nan 8.360 nan 0.000 0.468 129 I N 0.484 120.865 120.570 -0.315 0.000 2.179 129 I HA -0.301 3.870 4.170 0.002 0.000 0.242 129 I C 2.473 178.085 176.117 -0.842 0.000 1.088 129 I CA 1.164 62.123 61.300 -0.568 0.000 1.357 129 I CB -0.329 37.204 38.000 -0.778 0.000 1.051 129 I HN 0.053 nan 8.210 nan 0.000 0.409 130 Y N 1.865 121.673 120.300 -0.820 0.000 2.242 130 Y HA -0.226 4.324 4.550 0.001 0.000 0.291 130 Y C 2.489 178.268 175.900 -0.202 0.000 1.137 130 Y CA 1.393 59.142 58.100 -0.585 0.000 1.181 130 Y CB -0.413 37.831 38.460 -0.359 0.000 0.989 130 Y HN 0.053 nan 8.280 nan 0.000 0.527 131 K N -0.032 120.253 120.400 -0.191 0.000 2.026 131 K HA -0.257 4.064 4.320 0.002 0.000 0.208 131 K C 2.346 178.943 176.600 -0.005 0.000 1.048 131 K CA 1.516 57.742 56.287 -0.102 0.000 0.929 131 K CB -0.149 32.278 32.500 -0.123 0.000 0.713 131 K HN 0.116 nan 8.250 nan 0.000 0.439 132 R N 0.423 120.899 120.500 -0.039 0.000 2.091 132 R HA -0.163 4.178 4.340 0.002 0.000 0.238 132 R C 1.872 178.300 176.300 0.214 0.000 1.136 132 R CA 1.987 58.124 56.100 0.061 0.000 0.959 132 R CB -0.853 29.473 30.300 0.044 0.000 0.856 132 R HN 0.338 nan 8.270 nan 0.000 0.437 133 W N 0.468 121.796 121.300 0.046 0.000 2.358 133 W HA -0.021 4.640 4.660 0.001 0.000 0.303 133 W C 2.123 178.639 176.519 -0.005 0.000 1.208 133 W CA 0.519 57.898 57.345 0.057 0.000 1.274 133 W CB -0.900 28.645 29.460 0.143 0.000 1.138 133 W HN 0.136 nan 8.180 nan 0.000 0.515 134 I N -0.255 120.393 120.570 0.131 0.000 2.226 134 I HA -0.300 3.871 4.170 0.002 0.000 0.245 134 I C 2.251 178.316 176.117 -0.086 0.000 1.100 134 I CA 1.230 62.487 61.300 -0.072 0.000 1.374 134 I CB -0.633 37.198 38.000 -0.283 0.000 1.057 134 I HN -0.177 nan 8.210 nan 0.000 0.413 135 I N 0.191 120.760 120.570 -0.002 0.000 2.264 135 I HA -0.302 3.869 4.170 0.002 0.000 0.248 135 I C 2.390 178.519 176.117 0.019 0.000 1.111 135 I CA 1.062 62.367 61.300 0.009 0.000 1.382 135 I CB -0.289 37.755 38.000 0.073 0.000 1.060 135 I HN 0.235 nan 8.210 nan 0.000 0.418 136 L N 0.533 121.795 121.223 0.065 0.000 2.042 136 L HA -0.177 4.164 4.340 0.002 0.000 0.210 136 L C 2.640 179.521 176.870 0.017 0.000 1.076 136 L CA 2.322 57.195 54.840 0.055 0.000 0.749 136 L CB -2.019 40.092 42.059 0.087 0.000 0.893 136 L HN 0.318 nan 8.230 nan 0.000 0.432 137 G N -0.440 108.364 108.800 0.007 0.000 2.402 137 G HA2 -0.198 3.763 3.960 0.002 0.000 0.216 137 G HA3 -0.198 3.763 3.960 0.002 0.000 0.216 137 G C 1.749 176.618 174.900 -0.051 0.000 1.162 137 G CA 0.474 45.562 45.100 -0.019 0.000 0.777 137 G HN 0.323 nan 8.290 nan 0.000 0.539 138 L N 0.395 121.570 121.223 -0.080 0.000 2.056 138 L HA -0.047 4.294 4.340 0.002 0.000 0.207 138 L C 2.696 179.531 176.870 -0.059 0.000 1.078 138 L CA 0.851 55.635 54.840 -0.093 0.000 0.749 138 L CB -0.487 41.493 42.059 -0.132 0.000 0.901 138 L HN 0.080 nan 8.230 nan 0.000 0.433 139 N N 0.467 119.148 118.700 -0.032 0.000 2.120 139 N HA -0.165 4.576 4.740 0.002 0.000 0.188 139 N C 1.759 177.257 175.510 -0.020 0.000 1.024 139 N CA 1.197 54.239 53.050 -0.013 0.000 0.852 139 N CB -0.146 38.345 38.487 0.007 0.000 1.003 139 N HN 0.273 nan 8.380 nan 0.000 0.424 140 K N 0.408 120.794 120.400 -0.024 0.000 2.032 140 K HA -0.071 4.250 4.320 0.002 0.000 0.209 140 K C 2.030 178.594 176.600 -0.061 0.000 1.048 140 K CA 1.053 57.325 56.287 -0.025 0.000 0.927 140 K CB -0.219 32.271 32.500 -0.017 0.000 0.712 140 K HN 0.175 nan 8.250 nan 0.000 0.441 141 I N 0.447 120.946 120.570 -0.117 0.000 2.142 141 I HA -0.297 3.875 4.170 0.002 0.000 0.240 141 I C 2.247 178.164 176.117 -0.332 0.000 1.078 141 I CA 1.088 62.211 61.300 -0.297 0.000 1.343 141 I CB -0.412 37.423 38.000 -0.275 0.000 1.046 141 I HN -0.054 nan 8.210 nan 0.000 0.405 142 V N 0.848 120.680 119.914 -0.137 0.000 2.252 142 V HA -0.352 3.769 4.120 0.002 0.000 0.249 142 V C 2.648 178.749 176.094 0.012 0.000 1.056 142 V CA 2.336 64.618 62.300 -0.029 0.000 1.022 142 V CB -0.817 31.013 31.823 0.011 0.000 0.641 142 V HN 0.390 nan 8.190 nan 0.000 0.445 143 R N -0.473 120.030 120.500 0.004 0.000 2.105 143 R HA -0.174 4.167 4.340 0.002 0.000 0.239 143 R C 2.330 178.661 176.300 0.051 0.000 1.135 143 R CA 2.102 58.217 56.100 0.026 0.000 0.967 143 R CB -0.355 29.954 30.300 0.015 0.000 0.861 143 R HN 0.560 nan 8.270 nan 0.000 0.442 144 M N -0.948 118.694 119.600 0.069 0.000 2.175 144 M HA -0.164 4.317 4.480 0.002 0.000 0.264 144 M C 1.048 177.509 176.300 0.268 0.000 1.063 144 M CA 1.680 57.071 55.300 0.152 0.000 1.119 144 M CB 0.032 32.753 32.600 0.201 0.000 1.377 144 M HN 0.298 nan 8.290 nan 0.000 0.415 145 Y N -0.783 119.482 120.300 -0.057 0.000 2.490 145 Y HA 0.080 4.632 4.550 0.002 0.000 0.285 145 Y C 1.490 177.357 175.900 -0.056 0.000 1.117 145 Y CA -0.448 57.594 58.100 -0.096 0.000 1.262 145 Y CB 0.206 38.561 38.460 -0.176 0.000 1.043 145 Y HN 0.186 nan 8.280 nan 0.000 0.553 146 S N 1.216 117.000 115.700 0.139 0.000 2.548 146 S HA 0.074 4.545 4.470 0.002 0.000 0.277 146 S C -1.715 172.908 174.600 0.038 0.000 1.315 146 S CA -1.508 56.742 58.200 0.082 0.000 1.050 146 S CB 0.991 64.233 63.200 0.070 0.000 0.918 146 S HN -0.037 nan 8.310 nan 0.000 0.497 147 P HA -0.099 nan 4.420 nan 0.000 0.219 147 P C 1.471 178.783 177.300 0.020 0.000 1.146 147 P CA 1.369 64.480 63.100 0.018 0.000 0.808 147 P CB -0.352 31.364 31.700 0.027 0.000 0.779 148 T N -3.367 111.204 114.554 0.027 0.000 3.025 148 T HA -0.123 4.228 4.350 0.002 0.000 0.270 148 T C 1.839 176.547 174.700 0.013 0.000 1.126 148 T CA 1.279 63.396 62.100 0.029 0.000 1.105 148 T CB -1.166 67.721 68.868 0.032 0.000 0.884 148 T HN 0.218 nan 8.240 nan 0.000 0.522 149 S N 1.042 116.739 115.700 -0.005 0.000 2.423 149 S HA 0.022 4.493 4.470 0.002 0.000 0.231 149 S C 1.891 176.447 174.600 -0.072 0.000 1.014 149 S CA 0.314 58.497 58.200 -0.028 0.000 0.965 149 S CB -0.483 62.699 63.200 -0.030 0.000 0.785 149 S HN 0.431 nan 8.310 nan 0.000 0.495 150 I N 1.334 121.840 120.570 -0.107 0.000 3.035 150 I HA 0.207 4.378 4.170 0.002 0.000 0.271 150 I C 2.047 178.132 176.117 -0.054 0.000 1.190 150 I CA 0.328 61.510 61.300 -0.197 0.000 1.472 150 I CB -0.893 36.881 38.000 -0.377 0.000 1.116 150 I HN 0.332 nan 8.210 nan 0.000 0.443 151 L N 0.835 122.069 121.223 0.018 0.000 2.187 151 L HA -0.213 4.128 4.340 0.002 0.000 0.213 151 L C 1.079 177.992 176.870 0.072 0.000 1.100 151 L CA 1.580 56.468 54.840 0.079 0.000 0.765 151 L CB -0.617 41.497 42.059 0.093 0.000 0.904 151 L HN 0.306 nan 8.230 nan 0.000 0.437 152 D N -1.460 118.969 120.400 0.048 0.000 2.433 152 D HA 0.128 4.769 4.640 0.002 0.000 0.211 152 D C 0.490 176.825 176.300 0.059 0.000 1.114 152 D CA -0.281 53.750 54.000 0.051 0.000 0.837 152 D CB 0.402 41.225 40.800 0.038 0.000 0.984 152 D HN -0.022 nan 8.370 nan 0.000 0.505 153 I N 1.525 122.133 120.570 0.063 0.000 2.752 153 I HA 0.232 4.403 4.170 0.002 0.000 0.287 153 I C 0.432 176.651 176.117 0.169 0.000 1.188 153 I CA 0.144 61.508 61.300 0.107 0.000 1.427 153 I CB 0.178 38.231 38.000 0.089 0.000 1.365 153 I HN -0.056 nan 8.210 nan 0.000 0.585 154 R N 3.438 124.026 120.500 0.146 0.000 2.604 154 R HA 0.235 4.576 4.340 0.002 0.000 0.281 154 R C -0.557 175.721 176.300 -0.037 0.000 1.020 154 R CA -0.771 55.361 56.100 0.053 0.000 0.899 154 R CB 1.337 31.647 30.300 0.018 0.000 1.205 154 R HN 0.623 nan 8.270 nan 0.000 0.450 155 Q N 1.849 121.417 119.800 -0.387 0.000 2.289 155 Q HA 0.293 4.634 4.340 0.002 0.000 0.273 155 Q C 0.079 175.971 176.000 -0.179 0.000 1.029 155 Q CA 0.102 55.600 55.803 -0.508 0.000 0.896 155 Q CB 0.715 28.876 28.738 -0.962 0.000 1.182 155 Q HN 0.832 nan 8.270 nan 0.000 0.385 156 G N 4.768 113.529 108.800 -0.065 0.000 2.647 156 G HA2 0.001 3.962 3.960 0.002 0.000 0.234 156 G HA3 0.001 3.962 3.960 0.002 0.000 0.234 156 G C -1.837 173.043 174.900 -0.034 0.000 1.252 156 G CA -0.987 44.098 45.100 -0.026 0.000 0.846 156 G HN 0.652 nan 8.290 nan 0.000 0.589 157 P HA -0.018 nan 4.420 nan 0.000 0.217 157 P C 1.355 178.652 177.300 -0.006 0.000 1.150 157 P CA 1.458 64.549 63.100 -0.015 0.000 0.832 157 P CB 0.236 31.931 31.700 -0.008 0.000 0.787 158 K N -1.207 119.195 120.400 0.003 0.000 2.374 158 K HA 0.089 4.410 4.320 0.002 0.000 0.202 158 K C 0.496 177.111 176.600 0.025 0.000 1.040 158 K CA -0.169 56.126 56.287 0.013 0.000 1.085 158 K CB 0.431 32.938 32.500 0.013 0.000 0.873 158 K HN 0.173 nan 8.250 nan 0.000 0.539 159 E N 2.995 123.210 120.200 0.026 0.000 2.417 159 E HA 0.034 4.386 4.350 0.002 0.000 0.261 159 E C -2.452 174.194 176.600 0.078 0.000 1.000 159 E CA -2.058 54.370 56.400 0.047 0.000 0.919 159 E CB 0.560 30.287 29.700 0.045 0.000 0.955 159 E HN -0.137 nan 8.360 nan 0.000 0.455 160 P HA -0.070 nan 4.420 nan 0.000 0.264 160 P C -0.209 177.201 177.300 0.184 0.000 1.193 160 P CA 0.159 63.332 63.100 0.122 0.000 0.763 160 P CB 0.301 32.055 31.700 0.090 0.000 0.810 161 F N 4.503 124.502 119.950 0.083 0.000 2.126 161 F HA -0.196 4.332 4.527 0.002 0.000 0.299 161 F C 2.053 177.954 175.800 0.167 0.000 1.096 161 F CA 1.602 59.690 58.000 0.147 0.000 1.255 161 F CB -0.070 38.988 39.000 0.097 0.000 0.997 161 F HN 0.216 nan 8.300 nan 0.000 0.479 162 R N 0.043 120.628 120.500 0.142 0.000 2.120 162 R HA -0.154 4.187 4.340 0.002 0.000 0.234 162 R C 1.743 178.027 176.300 -0.027 0.000 1.123 162 R CA 1.457 57.566 56.100 0.016 0.000 0.975 162 R CB -0.498 29.844 30.300 0.070 0.000 0.866 162 R HN 0.326 nan 8.270 nan 0.000 0.446 163 D N -0.298 120.119 120.400 0.028 0.000 2.123 163 D HA -0.172 4.469 4.640 0.002 0.000 0.200 163 D C 1.583 177.907 176.300 0.039 0.000 0.976 163 D CA 0.988 55.009 54.000 0.034 0.000 0.831 163 D CB -0.339 40.497 40.800 0.059 0.000 0.974 163 D HN 0.197 nan 8.370 nan 0.000 0.469 164 Y N 1.889 122.132 120.300 -0.096 0.000 2.128 164 Y HA -0.235 4.316 4.550 0.002 0.000 0.284 164 Y C 2.107 177.939 175.900 -0.114 0.000 1.154 164 Y CA 1.137 59.174 58.100 -0.105 0.000 1.149 164 Y CB -0.624 37.743 38.460 -0.155 0.000 0.976 164 Y HN -0.198 nan 8.280 nan 0.000 0.505 165 V N 1.012 120.608 119.914 -0.531 0.000 2.282 165 V HA -0.362 3.759 4.120 0.002 0.000 0.249 165 V C 2.186 178.223 176.094 -0.095 0.000 1.057 165 V CA 2.408 64.422 62.300 -0.477 0.000 1.032 165 V CB -0.995 30.590 31.823 -0.398 0.000 0.645 165 V HN 0.519 nan 8.190 nan 0.000 0.447 166 D N -0.446 119.912 120.400 -0.071 0.000 2.092 166 D HA -0.213 4.428 4.640 0.002 0.000 0.193 166 D C 2.435 178.757 176.300 0.037 0.000 0.994 166 D CA 1.404 55.405 54.000 0.000 0.000 0.828 166 D CB -0.169 40.622 40.800 -0.014 0.000 0.963 166 D HN 0.157 nan 8.370 nan 0.000 0.450 167 R N -0.870 119.636 120.500 0.009 0.000 2.103 167 R HA -0.178 4.163 4.340 0.002 0.000 0.242 167 R C 2.329 178.626 176.300 -0.006 0.000 1.142 167 R CA 1.333 57.442 56.100 0.014 0.000 0.960 167 R CB -0.643 29.682 30.300 0.042 0.000 0.858 167 R HN 0.333 nan 8.270 nan 0.000 0.439 168 F N 0.070 119.882 119.950 -0.231 0.000 2.046 168 F HA -0.289 4.239 4.527 0.002 0.000 0.297 168 F C 1.839 177.491 175.800 -0.246 0.000 1.123 168 F CA 1.735 59.542 58.000 -0.322 0.000 1.199 168 F CB -0.461 38.165 39.000 -0.623 0.000 0.972 168 F HN 0.011 nan 8.300 nan 0.000 0.474 169 Y N 0.502 120.870 120.300 0.114 0.000 2.242 169 Y HA -0.176 4.375 4.550 0.002 0.000 0.291 169 Y C 2.422 178.295 175.900 -0.045 0.000 1.137 169 Y CA 1.640 59.772 58.100 0.053 0.000 1.181 169 Y CB -0.478 38.004 38.460 0.037 0.000 0.989 169 Y HN -0.014 nan 8.280 nan 0.000 0.527 170 K N -0.688 119.764 120.400 0.087 0.000 2.097 170 K HA -0.142 4.179 4.320 0.002 0.000 0.206 170 K C 1.985 178.562 176.600 -0.040 0.000 1.049 170 K CA 1.825 58.123 56.287 0.019 0.000 0.933 170 K CB -0.332 32.176 32.500 0.012 0.000 0.717 170 K HN 0.239 nan 8.250 nan 0.000 0.442 171 T N 1.784 116.281 114.554 -0.095 0.000 2.777 171 T HA -0.109 4.242 4.350 0.002 0.000 0.266 171 T C 1.734 176.329 174.700 -0.175 0.000 1.040 171 T CA 0.803 62.820 62.100 -0.137 0.000 1.141 171 T CB -0.132 68.618 68.868 -0.197 0.000 0.868 171 T HN 0.081 nan 8.240 nan 0.000 0.444 172 L N 1.201 122.273 121.223 -0.252 0.000 2.083 172 L HA -0.014 4.327 4.340 0.002 0.000 0.209 172 L C 2.406 179.207 176.870 -0.115 0.000 1.083 172 L CA 1.616 56.318 54.840 -0.230 0.000 0.752 172 L CB -0.288 41.595 42.059 -0.293 0.000 0.899 172 L HN -0.039 nan 8.230 nan 0.000 0.433 173 R N -0.216 120.244 120.500 -0.067 0.000 2.115 173 R HA 0.044 4.385 4.340 0.002 0.000 0.230 173 R C 2.040 178.290 176.300 -0.083 0.000 1.111 173 R CA 1.154 57.229 56.100 -0.043 0.000 0.976 173 R CB -1.087 29.210 30.300 -0.005 0.000 0.870 173 R HN 0.500 nan 8.270 nan 0.000 0.445 174 A N 0.939 123.705 122.820 -0.089 0.000 2.169 174 A HA 0.003 4.324 4.320 0.002 0.000 0.212 174 A C 0.527 178.008 177.584 -0.172 0.000 1.153 174 A CA 0.036 52.005 52.037 -0.113 0.000 0.756 174 A CB -0.022 18.946 19.000 -0.053 0.000 0.813 174 A HN 0.228 nan 8.150 nan 0.000 0.471 175 E N 0.576 120.693 120.200 -0.138 0.000 2.373 175 E HA 0.155 4.506 4.350 0.002 0.000 0.267 175 E C -0.549 175.928 176.600 -0.205 0.000 1.032 175 E CA -0.026 56.295 56.400 -0.132 0.000 0.889 175 E CB 0.388 30.035 29.700 -0.088 0.000 0.984 175 E HN 0.416 nan 8.360 nan 0.000 0.425 176 Q N 1.422 121.081 119.800 -0.234 0.000 2.456 176 Q HA 0.457 4.798 4.340 0.002 0.000 0.234 176 Q C -0.983 174.962 176.000 -0.092 0.000 1.061 176 Q CA -0.388 55.281 55.803 -0.222 0.000 0.896 176 Q CB 1.302 29.843 28.738 -0.328 0.000 1.233 176 Q HN 0.450 nan 8.270 nan 0.000 0.506 177 A N 1.411 124.189 122.820 -0.069 0.000 2.587 177 A HA 0.674 4.995 4.320 0.002 0.000 0.293 177 A C -0.282 177.290 177.584 -0.019 0.000 1.087 177 A CA -0.823 51.198 52.037 -0.027 0.000 0.692 177 A CB 1.263 20.256 19.000 -0.012 0.000 1.291 177 A HN 0.636 nan 8.150 nan 0.000 0.407 178 S N 0.592 116.290 115.700 -0.004 0.000 2.569 178 S HA 0.106 4.577 4.470 0.002 0.000 0.274 178 S C 0.607 175.215 174.600 0.013 0.000 1.353 178 S CA -0.072 58.129 58.200 0.002 0.000 1.023 178 S CB 0.563 63.766 63.200 0.005 0.000 0.876 178 S HN 0.641 nan 8.310 nan 0.000 0.540 179 Q N 1.265 121.074 119.800 0.015 0.000 2.124 179 Q HA -0.124 4.218 4.340 0.002 0.000 0.202 179 Q C 2.278 178.309 176.000 0.051 0.000 0.977 179 Q CA 1.761 57.581 55.803 0.029 0.000 0.850 179 Q CB -0.477 28.275 28.738 0.023 0.000 0.901 179 Q HN 0.953 nan 8.270 nan 0.000 0.429 180 E N -0.033 120.196 120.200 0.048 0.000 2.110 180 E HA -0.111 4.240 4.350 0.002 0.000 0.193 180 E C 2.104 178.770 176.600 0.110 0.000 0.988 180 E CA 1.122 57.563 56.400 0.068 0.000 0.804 180 E CB -0.636 29.088 29.700 0.040 0.000 0.745 180 E HN 0.145 nan 8.360 nan 0.000 0.458 181 V N 1.813 121.778 119.914 0.084 0.000 2.379 181 V HA -0.187 3.934 4.120 0.002 0.000 0.245 181 V C 2.439 178.647 176.094 0.190 0.000 1.044 181 V CA 1.786 64.162 62.300 0.126 0.000 1.036 181 V CB -0.446 31.411 31.823 0.057 0.000 0.664 181 V HN 0.202 nan 8.190 nan 0.000 0.453 182 K N 0.166 120.632 120.400 0.110 0.000 2.097 182 K HA -0.147 4.175 4.320 0.002 0.000 0.205 182 K C 1.923 178.586 176.600 0.105 0.000 1.050 182 K CA 1.660 57.998 56.287 0.085 0.000 0.938 182 K CB -0.313 32.210 32.500 0.037 0.000 0.718 182 K HN 0.582 nan 8.250 nan 0.000 0.442 183 N N -0.155 118.617 118.700 0.120 0.000 2.142 183 N HA -0.191 4.550 4.740 0.002 0.000 0.186 183 N C 1.604 177.197 175.510 0.138 0.000 1.023 183 N CA 0.919 54.037 53.050 0.113 0.000 0.852 183 N CB -0.124 38.426 38.487 0.104 0.000 0.998 183 N HN 0.282 nan 8.380 nan 0.000 0.424 184 W N 1.926 123.241 121.300 0.025 0.000 2.358 184 W HA -0.059 4.602 4.660 0.001 0.000 0.303 184 W C 2.002 178.546 176.519 0.042 0.000 1.208 184 W CA 1.188 58.550 57.345 0.029 0.000 1.274 184 W CB -0.130 29.344 29.460 0.022 0.000 1.138 184 W HN -0.031 nan 8.180 nan 0.000 0.515 185 M N 0.027 119.699 119.600 0.121 0.000 2.108 185 M HA -0.209 4.272 4.480 0.002 0.000 0.261 185 M C 2.238 178.503 176.300 -0.059 0.000 1.066 185 M CA 2.622 57.896 55.300 -0.043 0.000 1.107 185 M CB -1.042 31.624 32.600 0.111 0.000 1.356 185 M HN 0.174 nan 8.290 nan 0.000 0.406 186 T N -2.123 112.420 114.554 -0.019 0.000 2.857 186 T HA -0.062 4.289 4.350 0.002 0.000 0.266 186 T C 1.472 176.084 174.700 -0.147 0.000 1.048 186 T CA 1.177 63.240 62.100 -0.062 0.000 1.139 186 T CB -0.395 68.461 68.868 -0.020 0.000 0.874 186 T HN 0.447 nan 8.240 nan 0.000 0.455 187 E N 0.654 120.764 120.200 -0.150 0.000 2.208 187 E HA -0.019 4.332 4.350 0.002 0.000 0.193 187 E C 1.913 178.366 176.600 -0.245 0.000 0.988 187 E CA 1.406 57.711 56.400 -0.158 0.000 0.828 187 E CB 0.012 29.645 29.700 -0.113 0.000 0.763 187 E HN 0.602 nan 8.360 nan 0.000 0.478 188 T N 0.126 114.434 114.554 -0.409 0.000 3.114 188 T HA 0.145 4.496 4.350 0.002 0.000 0.240 188 T C 1.767 176.283 174.700 -0.306 0.000 0.983 188 T CA -0.007 61.818 62.100 -0.458 0.000 1.151 188 T CB 0.087 68.389 68.868 -0.942 0.000 0.974 188 T HN 0.001 nan 8.240 nan 0.000 0.442 189 L N 1.140 122.195 121.223 -0.280 0.000 2.492 189 L HA 0.183 4.524 4.340 0.002 0.000 0.223 189 L C 2.162 179.028 176.870 -0.006 0.000 1.132 189 L CA 0.179 54.983 54.840 -0.061 0.000 0.850 189 L CB -0.315 41.787 42.059 0.071 0.000 0.966 189 L HN 0.181 nan 8.230 nan 0.000 0.454 190 L N 0.020 121.056 121.223 -0.311 0.000 1.961 190 L HA -0.176 4.165 4.340 0.002 0.000 0.210 190 L C 2.377 179.212 176.870 -0.057 0.000 1.072 190 L CA 1.968 56.429 54.840 -0.631 0.000 0.749 190 L CB -0.518 41.077 42.059 -0.773 0.000 0.889 190 L HN -0.064 nan 8.230 nan 0.000 0.432 191 V N -0.552 119.348 119.914 -0.023 0.000 2.427 191 V HA -0.292 3.829 4.120 0.002 0.000 0.248 191 V C 2.554 178.679 176.094 0.051 0.000 1.051 191 V CA 1.834 64.175 62.300 0.067 0.000 1.048 191 V CB -0.769 31.061 31.823 0.012 0.000 0.666 191 V HN 0.625 nan 8.190 nan 0.000 0.456 192 Q N 0.464 120.272 119.800 0.014 0.000 2.135 192 Q HA -0.212 4.129 4.340 0.002 0.000 0.204 192 Q C 1.418 177.451 176.000 0.054 0.000 0.981 192 Q CA 1.746 57.562 55.803 0.021 0.000 0.856 192 Q CB -0.007 28.730 28.738 -0.002 0.000 0.902 192 Q HN 0.635 nan 8.270 nan 0.000 0.425 193 N N -0.285 118.483 118.700 0.114 0.000 2.268 193 N HA 0.180 4.921 4.740 0.002 0.000 0.204 193 N C -0.768 174.725 175.510 -0.028 0.000 1.124 193 N CA 0.418 53.537 53.050 0.116 0.000 0.838 193 N CB 0.561 39.196 38.487 0.246 0.000 0.994 193 N HN 0.191 nan 8.380 nan 0.000 0.489 194 A N 1.172 123.970 122.820 -0.036 0.000 2.386 194 A HA 0.298 4.619 4.320 0.002 0.000 0.248 194 A C 0.723 178.226 177.584 -0.134 0.000 1.082 194 A CA -0.627 51.297 52.037 -0.187 0.000 0.789 194 A CB 0.132 19.191 19.000 0.098 0.000 1.025 194 A HN 0.430 nan 8.150 nan 0.000 0.490 195 N N 1.666 120.271 118.700 -0.158 0.000 2.297 195 N HA 0.143 4.884 4.740 0.002 0.000 0.232 195 N C -2.274 173.205 175.510 -0.052 0.000 1.311 195 N CA -0.935 52.060 53.050 -0.091 0.000 0.897 195 N CB -0.511 37.930 38.487 -0.078 0.000 1.137 195 N HN 0.201 nan 8.380 nan 0.000 0.449 196 P HA -0.152 nan 4.420 nan 0.000 0.213 196 P C 0.384 177.665 177.300 -0.032 0.000 1.170 196 P CA 1.614 64.697 63.100 -0.028 0.000 0.902 196 P CB 0.032 31.720 31.700 -0.021 0.000 0.789 197 D N -1.421 118.959 120.400 -0.032 0.000 2.178 197 D HA -0.123 4.518 4.640 0.002 0.000 0.202 197 D C 2.088 178.357 176.300 -0.053 0.000 0.974 197 D CA 0.865 54.844 54.000 -0.035 0.000 0.841 197 D CB -1.067 39.717 40.800 -0.027 0.000 0.953 197 D HN 0.196 nan 8.370 nan 0.000 0.478 198 c N 0.842 119.406 118.600 -0.060 0.000 2.505 198 c HA 0.044 4.615 4.570 0.002 0.000 0.279 198 c C 2.434 176.451 174.090 -0.122 0.000 1.316 198 c CA 0.246 56.508 56.329 -0.110 0.000 1.720 198 c CB -0.618 41.835 42.510 -0.094 0.000 2.050 198 c HN 0.165 nan 8.230 nan 0.000 0.493 199 K N 0.249 120.607 120.400 -0.071 0.000 2.015 199 K HA -0.211 4.110 4.320 0.002 0.000 0.220 199 K C 1.919 178.483 176.600 -0.061 0.000 1.055 199 K CA 2.577 58.832 56.287 -0.053 0.000 0.951 199 K CB -0.901 31.581 32.500 -0.031 0.000 0.725 199 K HN 0.556 nan 8.250 nan 0.000 0.449 200 T N 2.033 116.555 114.554 -0.053 0.000 2.624 200 T HA -0.210 4.141 4.350 0.002 0.000 0.268 200 T C 1.967 176.630 174.700 -0.061 0.000 1.041 200 T CA 1.839 63.911 62.100 -0.047 0.000 1.159 200 T CB -0.349 68.495 68.868 -0.040 0.000 0.863 200 T HN 0.205 nan 8.240 nan 0.000 0.434 201 I N 0.526 121.048 120.570 -0.081 0.000 2.151 201 I HA -0.186 3.985 4.170 0.002 0.000 0.243 201 I C 2.393 178.446 176.117 -0.108 0.000 1.080 201 I CA 1.419 62.661 61.300 -0.097 0.000 1.339 201 I CB -0.408 37.516 38.000 -0.128 0.000 1.039 201 I HN 0.234 nan 8.210 nan 0.000 0.409 202 L N 0.622 121.766 121.223 -0.132 0.000 2.072 202 L HA -0.197 4.144 4.340 0.002 0.000 0.205 202 L C 2.630 179.455 176.870 -0.075 0.000 1.079 202 L CA 1.324 56.087 54.840 -0.128 0.000 0.752 202 L CB -0.571 41.397 42.059 -0.152 0.000 0.906 202 L HN 0.304 nan 8.230 nan 0.000 0.436 203 K N 0.974 121.339 120.400 -0.058 0.000 2.097 203 K HA -0.103 4.218 4.320 0.002 0.000 0.206 203 K C 1.854 178.432 176.600 -0.036 0.000 1.049 203 K CA 1.576 57.839 56.287 -0.039 0.000 0.933 203 K CB -0.775 31.707 32.500 -0.031 0.000 0.717 203 K HN 0.115 nan 8.250 nan 0.000 0.442 204 A N 1.048 123.844 122.820 -0.041 0.000 2.172 204 A HA 0.096 4.417 4.320 0.002 0.000 0.216 204 A C 2.051 179.615 177.584 -0.035 0.000 1.154 204 A CA 0.814 52.830 52.037 -0.035 0.000 0.701 204 A CB -0.667 18.311 19.000 -0.036 0.000 0.789 204 A HN 0.321 nan 8.150 nan 0.000 0.465 205 L N -1.249 119.949 121.223 -0.042 0.000 2.141 205 L HA 0.162 4.504 4.340 0.002 0.000 0.209 205 L C 1.338 178.191 176.870 -0.028 0.000 1.094 205 L CA 0.789 55.606 54.840 -0.038 0.000 0.763 205 L CB -0.696 41.335 42.059 -0.048 0.000 0.908 205 L HN 0.606 nan 8.230 nan 0.000 0.437 206 G N -1.216 107.569 108.800 -0.025 0.000 2.484 206 G HA2 -0.086 3.875 3.960 0.002 0.000 0.685 206 G HA3 -0.086 3.875 3.960 0.002 0.000 0.685 206 G C -2.451 172.439 174.900 -0.017 0.000 1.294 206 G CA -0.375 44.714 45.100 -0.018 0.000 0.879 206 G HN -0.104 nan 8.290 nan 0.000 0.646 207 P HA 0.192 nan 4.420 nan 0.000 0.233 207 P C 1.326 178.621 177.300 -0.009 0.000 1.167 207 P CA 1.631 64.725 63.100 -0.011 0.000 0.770 207 P CB 0.322 32.018 31.700 -0.006 0.000 0.837 208 A N -0.692 122.123 122.820 -0.009 0.000 2.348 208 A HA 0.550 4.871 4.320 0.002 0.000 0.224 208 A C 1.193 178.773 177.584 -0.008 0.000 1.227 208 A CA -0.023 52.010 52.037 -0.006 0.000 0.885 208 A CB -0.599 18.398 19.000 -0.005 0.000 0.933 208 A HN 0.235 nan 8.150 nan 0.000 0.506 209 A N 0.645 123.458 122.820 -0.012 0.000 2.462 209 A HA 0.519 4.840 4.320 0.002 0.000 0.243 209 A C 0.837 178.417 177.584 -0.007 0.000 1.076 209 A CA 0.735 52.764 52.037 -0.013 0.000 0.773 209 A CB -0.148 18.839 19.000 -0.022 0.000 1.010 209 A HN 0.779 nan 8.150 nan 0.000 0.493 210 T N -0.419 114.134 114.554 -0.002 0.000 2.773 210 T HA 0.462 4.813 4.350 0.002 0.000 0.278 210 T C 0.961 175.673 174.700 0.020 0.000 1.011 210 T CA -0.236 61.868 62.100 0.007 0.000 1.014 210 T CB 0.315 69.186 68.868 0.005 0.000 1.293 210 T HN 0.551 nan 8.240 nan 0.000 0.554 211 L N 1.473 122.713 121.223 0.029 0.000 1.990 211 L HA -0.077 4.264 4.340 0.002 0.000 0.213 211 L C 2.760 179.665 176.870 0.059 0.000 1.072 211 L CA 2.709 57.581 54.840 0.053 0.000 0.755 211 L CB -1.171 40.902 42.059 0.023 0.000 0.889 211 L HN 0.963 nan 8.230 nan 0.000 0.432 212 E N -0.837 119.378 120.200 0.025 0.000 2.077 212 E HA -0.263 4.088 4.350 0.002 0.000 0.193 212 E C 1.690 178.304 176.600 0.023 0.000 0.989 212 E CA 1.438 57.852 56.400 0.023 0.000 0.800 212 E CB -0.721 28.981 29.700 0.003 0.000 0.746 212 E HN 0.719 nan 8.360 nan 0.000 0.452 213 E N 0.884 121.090 120.200 0.009 0.000 2.153 213 E HA -0.176 4.175 4.350 0.002 0.000 0.194 213 E C 2.226 178.813 176.600 -0.022 0.000 0.988 213 E CA 1.338 57.734 56.400 -0.007 0.000 0.811 213 E CB -0.341 29.351 29.700 -0.014 0.000 0.746 213 E HN 0.361 nan 8.360 nan 0.000 0.466 214 M N 0.340 119.936 119.600 -0.006 0.000 2.099 214 M HA -0.109 4.372 4.480 0.002 0.000 0.262 214 M C 2.435 178.672 176.300 -0.104 0.000 1.067 214 M CA 1.545 56.806 55.300 -0.065 0.000 1.124 214 M CB -0.222 32.397 32.600 0.031 0.000 1.353 214 M HN 0.143 nan 8.290 nan 0.000 0.410 215 M N -1.009 118.659 119.600 0.113 0.000 2.175 215 M HA -0.134 4.347 4.480 0.002 0.000 0.264 215 M C 2.041 178.385 176.300 0.073 0.000 1.063 215 M CA 1.444 56.875 55.300 0.219 0.000 1.119 215 M CB -0.674 32.077 32.600 0.251 0.000 1.377 215 M HN 0.246 nan 8.290 nan 0.000 0.415 216 T N 0.907 115.476 114.554 0.025 0.000 2.777 216 T HA -0.057 4.294 4.350 0.002 0.000 0.266 216 T C 1.910 176.591 174.700 -0.033 0.000 1.040 216 T CA 1.490 63.591 62.100 0.002 0.000 1.141 216 T CB -0.239 68.628 68.868 -0.002 0.000 0.868 216 T HN 0.486 nan 8.240 nan 0.000 0.444 217 A N 0.191 122.968 122.820 -0.071 0.000 1.933 217 A HA -0.096 4.225 4.320 0.002 0.000 0.218 217 A C 2.455 179.962 177.584 -0.128 0.000 1.175 217 A CA 1.286 53.264 52.037 -0.099 0.000 0.628 217 A CB -0.969 17.958 19.000 -0.121 0.000 0.814 217 A HN 0.620 nan 8.150 nan 0.000 0.444 218 c N -0.529 117.955 118.600 -0.194 0.000 2.696 218 c HA 0.196 4.767 4.570 0.002 0.000 0.264 218 c C 1.239 175.304 174.090 -0.042 0.000 1.288 218 c CA -0.434 55.782 56.329 -0.188 0.000 1.717 218 c CB -1.523 40.719 42.510 -0.447 0.000 1.893 218 c HN 0.688 nan 8.230 nan 0.000 0.577 219 Q N 0.322 120.120 119.800 -0.004 0.000 2.269 219 Q HA 0.335 4.676 4.340 0.002 0.000 0.300 219 Q C 1.291 177.301 176.000 0.018 0.000 1.070 219 Q CA 1.482 57.306 55.803 0.035 0.000 0.957 219 Q CB 0.161 28.918 28.738 0.032 0.000 1.131 219 Q HN 0.636 nan 8.270 nan 0.000 0.377 220 G N 2.054 110.872 108.800 0.031 0.000 2.345 220 G HA2 -0.305 3.656 3.960 0.002 0.000 0.218 220 G HA3 -0.305 3.656 3.960 0.002 0.000 0.218 220 G C 0.227 175.137 174.900 0.017 0.000 1.058 220 G CA 0.019 45.130 45.100 0.019 0.000 0.632 220 G HN 1.182 nan 8.290 nan 0.000 0.508 221 V N 0.000 119.922 119.914 0.013 0.000 2.409 221 V HA 0.000 4.121 4.120 0.002 0.000 0.244 221 V CA 0.000 62.305 62.300 0.008 0.000 1.235 221 V CB 0.000 31.817 31.823 -0.010 0.000 1.184 221 V HN 0.000 nan 8.190 nan 0.000 0.556