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 3clj_1_A DATA FIRST_RESID 5 DATA SEQUENCE MDFQNFVATL ESFKDLKSGI SGSRIKKLTT YALDHIDIES KIISLIIDYS DATA SEQUENCE RLCPDSHKLG SLYIIDSIGR AYLDETRSNX XXXSNKPGTC AHAINTLGEV DATA SEQUENCE IQELLSDAIA KSNQDHKEKI RMLLDIWDRS GLFQKSYLNA IRSKCFAAAL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 M HA 0.000 nan 4.480 nan 0.000 0.227 5 M C 0.000 176.474 176.300 0.290 0.000 1.140 5 M CA 0.000 55.422 55.300 0.204 0.000 0.988 5 M CB 0.000 32.749 32.600 0.249 0.000 1.302 6 D N 2.791 123.300 120.400 0.182 0.000 2.569 6 D HA 0.331 4.969 4.640 -0.003 0.000 0.266 6 D C 0.531 176.875 176.300 0.074 0.000 1.164 6 D CA -0.504 53.614 54.000 0.197 0.000 1.071 6 D CB 0.374 41.260 40.800 0.143 0.000 1.183 6 D HN 0.464 nan 8.370 nan 0.000 0.613 7 F N 0.039 119.981 119.950 -0.014 0.000 2.095 7 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 7 F C 2.210 177.973 175.800 -0.062 0.000 1.104 7 F CA 1.640 59.578 58.000 -0.103 0.000 1.232 7 F CB -0.221 38.770 39.000 -0.016 0.000 0.987 7 F HN 0.138 nan 8.300 nan 0.000 0.475 8 Q N 0.807 120.569 119.800 -0.062 0.000 2.135 8 Q HA -0.224 4.114 4.340 -0.003 0.000 0.204 8 Q C 1.898 177.788 176.000 -0.182 0.000 0.981 8 Q CA 2.097 57.825 55.803 -0.125 0.000 0.856 8 Q CB -0.962 27.773 28.738 -0.005 0.000 0.902 8 Q HN 0.641 nan 8.270 nan 0.000 0.425 9 N N -0.787 117.830 118.700 -0.138 0.000 2.166 9 N HA -0.159 4.579 4.740 -0.003 0.000 0.186 9 N C 1.567 176.936 175.510 -0.235 0.000 1.019 9 N CA 0.944 53.912 53.050 -0.137 0.000 0.856 9 N CB -0.301 38.152 38.487 -0.057 0.000 0.993 9 N HN 0.148 nan 8.380 nan 0.000 0.426 10 F N 1.943 121.556 119.950 -0.561 0.000 2.102 10 F HA -0.186 4.340 4.527 -0.002 0.000 0.298 10 F C 2.110 177.593 175.800 -0.528 0.000 1.105 10 F CA 1.058 58.656 58.000 -0.670 0.000 1.239 10 F CB -0.389 37.938 39.000 -1.123 0.000 0.991 10 F HN -0.224 nan 8.300 nan 0.000 0.474 11 V N 0.692 120.307 119.914 -0.497 0.000 2.255 11 V HA -0.363 3.756 4.120 -0.003 0.000 0.247 11 V C 2.760 178.678 176.094 -0.292 0.000 1.051 11 V CA 2.064 64.127 62.300 -0.395 0.000 1.018 11 V CB -1.650 29.956 31.823 -0.362 0.000 0.641 11 V HN 0.498 nan 8.190 nan 0.000 0.445 12 A N -0.550 122.131 122.820 -0.231 0.000 1.940 12 A HA -0.248 4.070 4.320 -0.003 0.000 0.219 12 A C 2.372 179.857 177.584 -0.166 0.000 1.176 12 A CA 2.632 54.576 52.037 -0.156 0.000 0.631 12 A CB -0.959 17.975 19.000 -0.110 0.000 0.814 12 A HN 0.539 nan 8.150 nan 0.000 0.446 13 T N -0.179 114.235 114.554 -0.233 0.000 2.812 13 T HA -0.079 4.269 4.350 -0.003 0.000 0.264 13 T C 1.833 176.448 174.700 -0.142 0.000 1.042 13 T CA 1.330 63.313 62.100 -0.195 0.000 1.140 13 T CB -0.337 68.399 68.868 -0.220 0.000 0.870 13 T HN 0.315 nan 8.240 nan 0.000 0.445 14 L N 1.587 122.574 121.223 -0.392 0.000 1.970 14 L HA -0.097 4.242 4.340 -0.003 0.000 0.212 14 L C 2.328 179.067 176.870 -0.217 0.000 1.071 14 L CA 1.899 56.475 54.840 -0.440 0.000 0.751 14 L CB -0.683 40.957 42.059 -0.698 0.000 0.889 14 L HN 0.241 nan 8.230 nan 0.000 0.432 15 E N -0.590 119.526 120.200 -0.140 0.000 2.130 15 E HA -0.258 4.091 4.350 -0.003 0.000 0.196 15 E C 2.102 178.737 176.600 0.057 0.000 0.998 15 E CA 1.527 57.922 56.400 -0.008 0.000 0.806 15 E CB -0.312 29.378 29.700 -0.016 0.000 0.738 15 E HN 0.742 nan 8.360 nan 0.000 0.459 16 S N 0.078 115.790 115.700 0.020 0.000 2.500 16 S HA -0.120 4.349 4.470 -0.003 0.000 0.239 16 S C 1.580 176.193 174.600 0.021 0.000 0.989 16 S CA 0.419 58.617 58.200 -0.003 0.000 0.951 16 S CB -0.405 62.744 63.200 -0.085 0.000 0.759 16 S HN 0.148 nan 8.310 nan 0.000 0.523 17 F N 2.321 122.234 119.950 -0.062 0.000 2.408 17 F HA 0.103 4.629 4.527 -0.002 0.000 0.300 17 F C 2.319 178.265 175.800 0.245 0.000 1.090 17 F CA 0.846 58.859 58.000 0.021 0.000 1.427 17 F CB -0.266 38.676 39.000 -0.096 0.000 1.070 17 F HN 0.230 nan 8.300 nan 0.000 0.549 18 K N -0.258 120.382 120.400 0.399 0.000 2.148 18 K HA -0.126 4.192 4.320 -0.003 0.000 0.204 18 K C 1.111 177.842 176.600 0.218 0.000 1.050 18 K CA 1.331 57.803 56.287 0.309 0.000 0.942 18 K CB -0.183 32.423 32.500 0.176 0.000 0.724 18 K HN 0.150 nan 8.250 nan 0.000 0.446 19 D N 0.714 121.192 120.400 0.130 0.000 2.363 19 D HA 0.000 4.639 4.640 -0.003 0.000 0.220 19 D C 0.174 176.510 176.300 0.060 0.000 0.994 19 D CA 0.586 54.627 54.000 0.068 0.000 0.890 19 D CB 0.049 40.856 40.800 0.012 0.000 0.906 19 D HN 0.126 nan 8.370 nan 0.000 0.530 20 L N 1.174 122.447 121.223 0.083 0.000 2.265 20 L HA 0.199 4.537 4.340 -0.003 0.000 0.288 20 L C 1.772 178.704 176.870 0.103 0.000 1.058 20 L CA -0.439 54.409 54.840 0.014 0.000 0.809 20 L CB 1.683 43.670 42.059 -0.119 0.000 1.179 20 L HN -0.226 nan 8.230 nan 0.000 0.429 21 K N 1.716 122.161 120.400 0.075 0.000 2.074 21 K HA -0.216 4.102 4.320 -0.003 0.000 0.209 21 K C 1.930 178.586 176.600 0.092 0.000 1.048 21 K CA 2.112 58.469 56.287 0.117 0.000 0.926 21 K CB 0.111 32.649 32.500 0.063 0.000 0.713 21 K HN 0.779 nan 8.250 nan 0.000 0.444 22 S N -1.189 114.501 115.700 -0.016 0.000 2.461 22 S HA 0.076 4.544 4.470 -0.003 0.000 0.228 22 S C 1.463 175.927 174.600 -0.226 0.000 1.005 22 S CA 0.663 58.841 58.200 -0.036 0.000 0.942 22 S CB -0.008 63.194 63.200 0.004 0.000 0.776 22 S HN 0.597 nan 8.310 nan 0.000 0.514 23 G N 0.789 109.275 108.800 -0.524 0.000 2.148 23 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.254 23 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.254 23 G C -0.076 174.852 174.900 0.045 0.000 0.981 23 G CA 0.532 45.252 45.100 -0.634 0.000 0.670 23 G HN 0.627 nan 8.290 nan 0.000 0.528 24 I N 0.109 120.692 120.570 0.022 0.000 2.569 24 I HA 0.642 4.810 4.170 -0.003 0.000 0.290 24 I C -0.288 175.838 176.117 0.015 0.000 1.088 24 I CA -0.805 60.588 61.300 0.155 0.000 1.047 24 I CB 2.501 40.604 38.000 0.171 0.000 1.237 24 I HN 0.146 nan 8.210 nan 0.000 0.421 25 S N 2.921 118.644 115.700 0.039 0.000 2.668 25 S HA 0.494 4.963 4.470 -0.003 0.000 0.277 25 S C 0.659 175.280 174.600 0.035 0.000 1.170 25 S CA -0.136 58.025 58.200 -0.064 0.000 0.994 25 S CB 1.531 64.562 63.200 -0.282 0.000 1.051 25 S HN 0.871 nan 8.310 nan 0.000 0.484 26 G N 2.879 111.688 108.800 0.014 0.000 2.421 26 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.216 26 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.216 26 G C 1.662 176.575 174.900 0.022 0.000 1.171 26 G CA 1.327 46.437 45.100 0.016 0.000 0.775 26 G HN 1.134 nan 8.290 nan 0.000 0.543 27 S N 0.248 115.946 115.700 -0.004 0.000 2.368 27 S HA -0.054 4.415 4.470 -0.003 0.000 0.224 27 S C 2.220 176.825 174.600 0.008 0.000 1.029 27 S CA 1.243 59.441 58.200 -0.003 0.000 0.988 27 S CB -0.311 62.876 63.200 -0.022 0.000 0.838 27 S HN 0.383 nan 8.310 nan 0.000 0.462 28 R N 0.699 121.183 120.500 -0.026 0.000 2.092 28 R HA 0.181 4.520 4.340 -0.003 0.000 0.231 28 R C 2.249 178.663 176.300 0.190 0.000 1.119 28 R CA 1.331 57.427 56.100 -0.006 0.000 0.970 28 R CB -0.375 29.752 30.300 -0.287 0.000 0.864 28 R HN 0.497 nan 8.270 nan 0.000 0.440 29 I N 0.617 121.344 120.570 0.261 0.000 2.252 29 I HA -0.287 3.882 4.170 -0.003 0.000 0.245 29 I C 2.506 178.701 176.117 0.130 0.000 1.102 29 I CA 1.201 62.639 61.300 0.231 0.000 1.385 29 I CB -0.297 37.827 38.000 0.206 0.000 1.064 29 I HN 0.175 nan 8.210 nan 0.000 0.414 30 K N 1.486 121.944 120.400 0.097 0.000 2.074 30 K HA -0.270 4.049 4.320 -0.003 0.000 0.209 30 K C 2.251 178.914 176.600 0.105 0.000 1.048 30 K CA 1.664 57.998 56.287 0.080 0.000 0.926 30 K CB -0.065 32.467 32.500 0.054 0.000 0.713 30 K HN 0.139 nan 8.250 nan 0.000 0.444 31 K N 0.707 121.169 120.400 0.104 0.000 2.032 31 K HA -0.140 4.179 4.320 -0.003 0.000 0.209 31 K C 2.196 178.914 176.600 0.196 0.000 1.048 31 K CA 1.532 57.894 56.287 0.124 0.000 0.927 31 K CB -0.149 32.397 32.500 0.077 0.000 0.712 31 K HN 0.195 nan 8.250 nan 0.000 0.441 32 L N 0.270 121.594 121.223 0.169 0.000 2.079 32 L HA -0.190 4.148 4.340 -0.003 0.000 0.210 32 L C 2.363 179.451 176.870 0.362 0.000 1.081 32 L CA 1.463 56.466 54.840 0.270 0.000 0.752 32 L CB -0.619 41.474 42.059 0.057 0.000 0.896 32 L HN 0.255 nan 8.230 nan 0.000 0.433 33 T N -1.606 113.072 114.554 0.208 0.000 2.851 33 T HA -0.118 4.230 4.350 -0.003 0.000 0.262 33 T C 1.931 176.726 174.700 0.159 0.000 1.043 33 T CA 1.614 63.798 62.100 0.139 0.000 1.140 33 T CB -0.138 68.776 68.868 0.078 0.000 0.872 33 T HN 0.308 nan 8.240 nan 0.000 0.446 34 T N 1.073 115.732 114.554 0.175 0.000 2.746 34 T HA -0.098 4.250 4.350 -0.003 0.000 0.267 34 T C 1.598 176.425 174.700 0.211 0.000 1.039 34 T CA 1.094 63.291 62.100 0.161 0.000 1.142 34 T CB -0.476 68.474 68.868 0.137 0.000 0.866 34 T HN 0.466 nan 8.240 nan 0.000 0.444 35 Y N 1.974 122.402 120.300 0.214 0.000 2.181 35 Y HA -0.073 4.475 4.550 -0.003 0.000 0.288 35 Y C 2.533 178.589 175.900 0.260 0.000 1.146 35 Y CA 1.091 59.367 58.100 0.293 0.000 1.164 35 Y CB -0.598 38.073 38.460 0.351 0.000 0.982 35 Y HN 0.185 nan 8.280 nan 0.000 0.515 36 A N 0.267 123.282 122.820 0.324 0.000 1.908 36 A HA -0.189 4.129 4.320 -0.003 0.000 0.218 36 A C 2.228 179.983 177.584 0.285 0.000 1.181 36 A CA 1.973 54.145 52.037 0.224 0.000 0.627 36 A CB -1.160 17.862 19.000 0.036 0.000 0.818 36 A HN 0.565 nan 8.150 nan 0.000 0.445 37 L N -0.746 120.614 121.223 0.229 0.000 2.217 37 L HA -0.122 4.217 4.340 -0.003 0.000 0.211 37 L C 1.499 178.370 176.870 0.002 0.000 1.107 37 L CA 1.012 55.969 54.840 0.197 0.000 0.783 37 L CB -0.405 41.741 42.059 0.144 0.000 0.919 37 L HN 0.255 nan 8.230 nan 0.000 0.442 38 D N -1.532 118.803 120.400 -0.109 0.000 2.317 38 D HA -0.041 4.597 4.640 -0.003 0.000 0.211 38 D C 0.799 176.697 176.300 -0.670 0.000 0.966 38 D CA 0.981 54.760 54.000 -0.369 0.000 0.876 38 D CB 0.170 40.711 40.800 -0.431 0.000 0.927 38 D HN 0.337 nan 8.370 nan 0.000 0.519 39 H N -0.369 118.556 119.070 -0.243 0.000 2.716 39 H HA 0.243 4.797 4.556 -0.003 0.000 0.230 39 H C 1.223 176.487 175.328 -0.107 0.000 1.401 39 H CA -0.131 55.770 56.048 -0.246 0.000 1.168 39 H CB 0.317 29.780 29.762 -0.497 0.000 1.935 39 H HN 0.043 nan 8.280 nan 0.000 0.538 40 I N 1.064 121.613 120.570 -0.035 0.000 2.335 40 I HA -0.290 3.879 4.170 -0.003 0.000 0.251 40 I C 2.504 178.586 176.117 -0.059 0.000 1.129 40 I CA 1.444 62.697 61.300 -0.079 0.000 1.402 40 I CB 0.069 37.937 38.000 -0.220 0.000 1.069 40 I HN 0.374 nan 8.210 nan 0.000 0.424 41 D N 2.106 122.476 120.400 -0.050 0.000 2.149 41 D HA -0.236 4.402 4.640 -0.003 0.000 0.198 41 D C 1.628 177.911 176.300 -0.029 0.000 0.990 41 D CA 1.572 55.545 54.000 -0.044 0.000 0.839 41 D CB -0.549 40.227 40.800 -0.041 0.000 0.948 41 D HN 0.599 nan 8.370 nan 0.000 0.460 42 I N -1.443 119.123 120.570 -0.008 0.000 3.874 42 I HA 0.227 4.395 4.170 -0.003 0.000 0.331 42 I C 1.283 177.407 176.117 0.012 0.000 1.489 42 I CA -0.444 60.836 61.300 -0.033 0.000 1.187 42 I CB 0.037 37.978 38.000 -0.098 0.000 1.150 42 I HN -0.245 nan 8.210 nan 0.000 0.412 43 E N 1.017 121.256 120.200 0.065 0.000 2.219 43 E HA -0.268 4.080 4.350 -0.003 0.000 0.198 43 E C 2.022 178.708 176.600 0.142 0.000 0.998 43 E CA 1.662 58.154 56.400 0.154 0.000 0.818 43 E CB -0.648 29.162 29.700 0.183 0.000 0.741 43 E HN 0.563 nan 8.360 nan 0.000 0.477 44 S N 1.171 116.936 115.700 0.108 0.000 2.382 44 S HA -0.227 4.242 4.470 -0.003 0.000 0.228 44 S C 1.878 176.529 174.600 0.086 0.000 1.027 44 S CA 1.567 59.844 58.200 0.129 0.000 0.991 44 S CB -0.286 62.983 63.200 0.115 0.000 0.823 44 S HN 0.579 nan 8.310 nan 0.000 0.469 45 K N -0.054 120.362 120.400 0.027 0.000 2.361 45 K HA 0.202 4.520 4.320 -0.003 0.000 0.196 45 K C 1.908 178.601 176.600 0.156 0.000 1.039 45 K CA 0.630 56.939 56.287 0.036 0.000 1.001 45 K CB -0.303 32.127 32.500 -0.118 0.000 0.795 45 K HN 0.413 nan 8.250 nan 0.000 0.495 46 I N 1.438 122.081 120.570 0.121 0.000 2.202 46 I HA -0.224 3.944 4.170 -0.003 0.000 0.242 46 I C 2.176 178.398 176.117 0.176 0.000 1.091 46 I CA 0.796 62.156 61.300 0.100 0.000 1.368 46 I CB -0.096 37.886 38.000 -0.030 0.000 1.058 46 I HN 0.128 nan 8.210 nan 0.000 0.410 47 I N 0.532 121.192 120.570 0.150 0.000 2.202 47 I HA -0.238 3.930 4.170 -0.003 0.000 0.242 47 I C 2.883 179.073 176.117 0.123 0.000 1.091 47 I CA 1.872 63.251 61.300 0.132 0.000 1.368 47 I CB -1.282 36.790 38.000 0.120 0.000 1.058 47 I HN 0.341 nan 8.210 nan 0.000 0.410 48 S N 1.591 117.364 115.700 0.121 0.000 2.370 48 S HA -0.220 4.249 4.470 -0.003 0.000 0.226 48 S C 2.115 176.799 174.600 0.140 0.000 1.033 48 S CA 1.159 59.425 58.200 0.111 0.000 1.011 48 S CB -1.041 62.218 63.200 0.099 0.000 0.852 48 S HN 0.332 nan 8.310 nan 0.000 0.457 49 L N 2.643 123.982 121.223 0.195 0.000 2.046 49 L HA 0.068 4.407 4.340 -0.003 0.000 0.208 49 L C 2.377 179.368 176.870 0.202 0.000 1.077 49 L CA 1.995 56.967 54.840 0.220 0.000 0.747 49 L CB -0.754 41.489 42.059 0.307 0.000 0.896 49 L HN 0.688 nan 8.230 nan 0.000 0.432 50 I N -3.482 117.208 120.570 0.200 0.000 2.439 50 I HA -0.179 3.990 4.170 -0.003 0.000 0.251 50 I C 2.321 178.534 176.117 0.160 0.000 1.139 50 I CA 1.256 62.657 61.300 0.168 0.000 1.438 50 I CB -0.494 37.588 38.000 0.137 0.000 1.085 50 I HN 0.169 nan 8.210 nan 0.000 0.427 51 I N 2.025 122.667 120.570 0.121 0.000 2.163 51 I HA -0.273 3.896 4.170 -0.003 0.000 0.243 51 I C 2.115 178.275 176.117 0.073 0.000 1.085 51 I CA 1.689 63.037 61.300 0.079 0.000 1.347 51 I CB -0.571 37.461 38.000 0.053 0.000 1.044 51 I HN 0.271 nan 8.210 nan 0.000 0.408 52 D N -0.304 120.152 120.400 0.094 0.000 2.183 52 D HA -0.198 4.440 4.640 -0.003 0.000 0.203 52 D C 1.889 178.233 176.300 0.072 0.000 0.969 52 D CA 1.047 55.092 54.000 0.074 0.000 0.842 52 D CB -0.310 40.542 40.800 0.088 0.000 0.957 52 D HN 0.341 nan 8.370 nan 0.000 0.484 53 Y N 1.537 121.842 120.300 0.009 0.000 2.128 53 Y HA -0.242 4.307 4.550 -0.003 0.000 0.284 53 Y C 2.548 178.444 175.900 -0.007 0.000 1.154 53 Y CA 1.713 59.806 58.100 -0.012 0.000 1.149 53 Y CB -0.529 37.896 38.460 -0.058 0.000 0.976 53 Y HN -0.141 nan 8.280 nan 0.000 0.505 54 S N -0.022 115.633 115.700 -0.075 0.000 2.365 54 S HA -0.257 4.211 4.470 -0.003 0.000 0.225 54 S C 2.129 176.647 174.600 -0.137 0.000 1.039 54 S CA 1.803 59.931 58.200 -0.119 0.000 1.033 54 S CB -0.303 62.904 63.200 0.012 0.000 0.887 54 S HN 0.580 nan 8.310 nan 0.000 0.447 55 R N -0.104 120.347 120.500 -0.081 0.000 2.120 55 R HA 0.034 4.372 4.340 -0.003 0.000 0.234 55 R C 1.788 178.032 176.300 -0.092 0.000 1.123 55 R CA 1.384 57.445 56.100 -0.064 0.000 0.975 55 R CB -0.193 30.090 30.300 -0.027 0.000 0.866 55 R HN 0.412 nan 8.270 nan 0.000 0.446 56 L N -0.174 120.966 121.223 -0.139 0.000 2.731 56 L HA 0.184 4.523 4.340 -0.003 0.000 0.240 56 L C 0.838 177.595 176.870 -0.188 0.000 1.120 56 L CA -0.589 54.176 54.840 -0.124 0.000 0.913 56 L CB 0.491 42.509 42.059 -0.069 0.000 1.213 56 L HN 0.234 nan 8.230 nan 0.000 0.515 57 C N -0.795 118.301 119.300 -0.340 0.000 2.649 57 C HA 0.440 4.899 4.460 -0.003 0.000 0.377 57 C C -1.867 172.998 174.990 -0.207 0.000 1.321 57 C CA -1.833 56.959 59.018 -0.375 0.000 2.368 57 C CB -0.107 27.183 27.740 -0.750 0.000 2.597 57 C HN 0.014 nan 8.230 nan 0.000 0.678 58 P HA 0.081 nan 4.420 nan 0.000 0.267 58 P C 0.354 177.613 177.300 -0.068 0.000 1.195 58 P CA 0.514 63.501 63.100 -0.189 0.000 0.773 58 P CB 0.463 31.912 31.700 -0.419 0.000 0.837 59 D N 0.617 120.991 120.400 -0.045 0.000 2.106 59 D HA -0.183 4.455 4.640 -0.003 0.000 0.191 59 D C 1.878 178.216 176.300 0.062 0.000 0.997 59 D CA 2.244 56.242 54.000 -0.004 0.000 0.834 59 D CB -0.851 39.937 40.800 -0.021 0.000 0.956 59 D HN 0.446 nan 8.370 nan 0.000 0.448 60 S N -0.404 115.353 115.700 0.094 0.000 2.442 60 S HA -0.178 4.290 4.470 -0.003 0.000 0.236 60 S C 1.530 176.344 174.600 0.356 0.000 1.007 60 S CA 0.885 59.186 58.200 0.169 0.000 0.965 60 S CB -0.425 62.859 63.200 0.140 0.000 0.773 60 S HN 0.273 nan 8.310 nan 0.000 0.504 61 H N 1.261 120.377 119.070 0.076 0.000 2.548 61 H HA 0.351 4.905 4.556 -0.003 0.000 0.265 61 H C 1.896 177.231 175.328 0.011 0.000 0.969 61 H CA 0.383 56.479 56.048 0.080 0.000 1.155 61 H CB 0.073 29.881 29.762 0.078 0.000 1.394 61 H HN 0.329 nan 8.280 nan 0.000 0.570 62 K N 0.287 120.739 120.400 0.087 0.000 2.097 62 K HA -0.105 4.213 4.320 -0.003 0.000 0.206 62 K C 1.980 178.536 176.600 -0.073 0.000 1.049 62 K CA 0.535 56.818 56.287 -0.007 0.000 0.933 62 K CB -0.474 32.025 32.500 -0.002 0.000 0.717 62 K HN 0.217 nan 8.250 nan 0.000 0.442 63 L N 1.295 122.431 121.223 -0.146 0.000 1.989 63 L HA -0.117 4.222 4.340 -0.003 0.000 0.211 63 L C 2.239 178.773 176.870 -0.560 0.000 1.071 63 L CA 2.391 56.959 54.840 -0.453 0.000 0.749 63 L CB -1.302 40.301 42.059 -0.760 0.000 0.890 63 L HN 0.241 nan 8.230 nan 0.000 0.431 64 G N -1.232 107.381 108.800 -0.311 0.000 2.505 64 G HA2 -0.395 3.564 3.960 -0.003 0.000 0.220 64 G HA3 -0.395 3.564 3.960 -0.003 0.000 0.220 64 G C 1.663 176.593 174.900 0.049 0.000 1.145 64 G CA 1.531 46.599 45.100 -0.054 0.000 0.761 64 G HN 0.645 nan 8.290 nan 0.000 0.571 65 S N 0.361 116.119 115.700 0.096 0.000 2.399 65 S HA 0.020 4.489 4.470 -0.003 0.000 0.231 65 S C 2.346 177.021 174.600 0.124 0.000 1.022 65 S CA 1.221 59.525 58.200 0.173 0.000 0.983 65 S CB -0.328 62.931 63.200 0.098 0.000 0.803 65 S HN 0.314 nan 8.310 nan 0.000 0.480 66 L N -0.727 120.533 121.223 0.062 0.000 2.240 66 L HA 0.044 4.382 4.340 -0.003 0.000 0.211 66 L C 2.503 179.568 176.870 0.325 0.000 1.106 66 L CA 0.823 55.772 54.840 0.182 0.000 0.793 66 L CB -0.577 41.518 42.059 0.059 0.000 0.927 66 L HN 0.247 nan 8.230 nan 0.000 0.446 67 Y N 0.162 120.528 120.300 0.110 0.000 2.224 67 Y HA -0.196 4.353 4.550 -0.003 0.000 0.289 67 Y C 2.443 178.401 175.900 0.097 0.000 1.146 67 Y CA 0.673 58.831 58.100 0.098 0.000 1.182 67 Y CB -0.675 37.816 38.460 0.052 0.000 0.983 67 Y HN 0.093 nan 8.280 nan 0.000 0.524 68 I N -0.569 120.122 120.570 0.202 0.000 2.179 68 I HA -0.311 3.857 4.170 -0.003 0.000 0.242 68 I C 2.185 178.365 176.117 0.105 0.000 1.088 68 I CA 1.343 62.680 61.300 0.061 0.000 1.357 68 I CB -0.435 37.483 38.000 -0.135 0.000 1.051 68 I HN 0.082 nan 8.210 nan 0.000 0.409 69 I N 0.615 121.287 120.570 0.169 0.000 2.226 69 I HA -0.326 3.843 4.170 -0.003 0.000 0.245 69 I C 2.217 178.456 176.117 0.203 0.000 1.100 69 I CA 1.657 63.065 61.300 0.181 0.000 1.374 69 I CB -0.443 37.693 38.000 0.228 0.000 1.057 69 I HN 0.285 nan 8.210 nan 0.000 0.413 70 D N 0.165 120.810 120.400 0.408 0.000 2.104 70 D HA -0.235 4.403 4.640 -0.003 0.000 0.194 70 D C 2.289 178.698 176.300 0.182 0.000 0.994 70 D CA 1.860 56.129 54.000 0.448 0.000 0.830 70 D CB 0.004 41.166 40.800 0.602 0.000 0.959 70 D HN 0.143 nan 8.370 nan 0.000 0.452 71 S N -1.233 114.550 115.700 0.137 0.000 2.345 71 S HA -0.060 4.409 4.470 -0.003 0.000 0.220 71 S C 2.134 176.725 174.600 -0.015 0.000 1.031 71 S CA 1.017 59.252 58.200 0.058 0.000 0.996 71 S CB -0.398 62.839 63.200 0.060 0.000 0.882 71 S HN 0.343 nan 8.310 nan 0.000 0.445 72 I N 1.059 121.593 120.570 -0.061 0.000 2.286 72 I HA -0.036 4.133 4.170 -0.003 0.000 0.245 72 I C 2.689 178.630 176.117 -0.294 0.000 1.104 72 I CA 1.014 62.172 61.300 -0.236 0.000 1.397 72 I CB -0.836 37.016 38.000 -0.246 0.000 1.072 72 I HN 0.447 nan 8.210 nan 0.000 0.417 73 G N 0.708 109.410 108.800 -0.164 0.000 2.440 73 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.218 73 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.218 73 G C 1.833 176.632 174.900 -0.169 0.000 1.154 73 G CA 0.571 45.565 45.100 -0.176 0.000 0.767 73 G HN 0.299 nan 8.290 nan 0.000 0.552 74 R N 0.176 120.599 120.500 -0.128 0.000 2.161 74 R HA 0.225 4.563 4.340 -0.003 0.000 0.213 74 R C 2.979 179.268 176.300 -0.019 0.000 1.055 74 R CA 0.697 56.746 56.100 -0.086 0.000 0.996 74 R CB -0.169 30.111 30.300 -0.032 0.000 0.901 74 R HN 0.349 nan 8.270 nan 0.000 0.456 75 A N 0.556 123.374 122.820 -0.005 0.000 1.902 75 A HA -0.178 4.140 4.320 -0.003 0.000 0.217 75 A C 1.605 179.293 177.584 0.174 0.000 1.181 75 A CA 1.136 53.206 52.037 0.055 0.000 0.623 75 A CB -0.530 18.491 19.000 0.035 0.000 0.818 75 A HN 0.223 nan 8.150 nan 0.000 0.443 76 Y N -0.911 119.373 120.300 -0.028 0.000 2.200 76 Y HA -0.096 4.452 4.550 -0.002 0.000 0.290 76 Y C 2.239 178.108 175.900 -0.051 0.000 1.137 76 Y CA 0.770 58.851 58.100 -0.032 0.000 1.163 76 Y CB -0.946 37.498 38.460 -0.027 0.000 0.988 76 Y HN 0.307 nan 8.280 nan 0.000 0.518 77 L N 0.416 121.692 121.223 0.087 0.000 2.079 77 L HA -0.210 4.128 4.340 -0.003 0.000 0.210 77 L C 1.761 178.628 176.870 -0.004 0.000 1.081 77 L CA 1.933 56.766 54.840 -0.012 0.000 0.752 77 L CB -0.765 41.236 42.059 -0.096 0.000 0.896 77 L HN 0.043 nan 8.230 nan 0.000 0.433 78 D N -0.670 119.740 120.400 0.016 0.000 2.144 78 D HA -0.144 4.495 4.640 -0.003 0.000 0.200 78 D C 2.090 178.396 176.300 0.010 0.000 0.978 78 D CA 0.895 54.902 54.000 0.012 0.000 0.833 78 D CB 0.054 40.865 40.800 0.019 0.000 0.961 78 D HN 0.394 nan 8.370 nan 0.000 0.470 79 E N 0.269 120.483 120.200 0.023 0.000 2.077 79 E HA -0.109 4.239 4.350 -0.003 0.000 0.193 79 E C 2.111 178.692 176.600 -0.031 0.000 0.989 79 E CA 0.741 57.136 56.400 -0.007 0.000 0.800 79 E CB -0.510 29.176 29.700 -0.023 0.000 0.746 79 E HN 0.197 nan 8.360 nan 0.000 0.452 80 T N 0.882 115.417 114.554 -0.032 0.000 2.699 80 T HA -0.186 4.162 4.350 -0.003 0.000 0.268 80 T C 1.931 176.616 174.700 -0.026 0.000 1.036 80 T CA 1.598 63.677 62.100 -0.035 0.000 1.147 80 T CB -0.066 68.784 68.868 -0.030 0.000 0.862 80 T HN 0.104 nan 8.240 nan 0.000 0.446 81 R N 0.767 121.255 120.500 -0.019 0.000 2.200 81 R HA 0.051 4.389 4.340 -0.003 0.000 0.208 81 R C 2.775 179.066 176.300 -0.014 0.000 1.033 81 R CA 1.002 57.092 56.100 -0.016 0.000 1.000 81 R CB -0.115 30.176 30.300 -0.014 0.000 0.906 81 R HN 0.430 nan 8.270 nan 0.000 0.462 82 S N 0.712 116.404 115.700 -0.015 0.000 2.440 82 S HA -0.090 4.379 4.470 -0.003 0.000 0.238 82 S C 0.840 175.430 174.600 -0.016 0.000 1.010 82 S CA 0.377 58.569 58.200 -0.014 0.000 0.972 82 S CB -0.411 62.781 63.200 -0.014 0.000 0.774 82 S HN 0.175 nan 8.310 nan 0.000 0.501 89 N N 0.245 118.945 118.700 -0.001 0.000 2.377 89 N HA 0.245 4.983 4.740 -0.003 0.000 0.259 89 N C -0.928 174.587 175.510 0.008 0.000 1.332 89 N CA -0.553 52.518 53.050 0.036 0.000 0.877 89 N CB 0.712 39.235 38.487 0.060 0.000 1.299 89 N HN 0.446 nan 8.380 nan 0.000 0.501 90 K N 0.919 121.275 120.400 -0.073 0.000 2.219 90 K HA 0.293 4.611 4.320 -0.003 0.000 0.258 90 K C -2.492 173.900 176.600 -0.346 0.000 1.008 90 K CA -1.636 54.542 56.287 -0.182 0.000 0.928 90 K CB -0.080 32.343 32.500 -0.128 0.000 0.983 90 K HN -0.082 nan 8.250 nan 0.000 0.484 91 P HA -0.098 nan 4.420 nan 0.000 0.264 91 P C 0.545 177.718 177.300 -0.210 0.000 1.179 91 P CA 1.159 63.925 63.100 -0.557 0.000 0.763 91 P CB 0.206 31.678 31.700 -0.380 0.000 0.806 92 G N 0.805 109.549 108.800 -0.093 0.000 2.132 92 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.234 92 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.234 92 G C 0.142 174.991 174.900 -0.086 0.000 0.989 92 G CA 0.212 45.270 45.100 -0.069 0.000 0.676 92 G HN 0.857 nan 8.290 nan 0.000 0.522 93 T N -3.581 110.933 114.554 -0.068 0.000 2.924 93 T HA 0.549 4.898 4.350 -0.003 0.000 0.291 93 T C 1.473 176.084 174.700 -0.147 0.000 1.045 93 T CA 0.151 62.190 62.100 -0.102 0.000 1.015 93 T CB 1.756 70.586 68.868 -0.062 0.000 1.103 93 T HN 0.433 nan 8.240 nan 0.000 0.496 94 C N 1.207 120.335 119.300 -0.287 0.000 2.413 94 C HA 0.071 4.529 4.460 -0.003 0.000 0.277 94 C C 3.201 178.134 174.990 -0.095 0.000 1.265 94 C CA 1.050 59.848 59.018 -0.367 0.000 1.752 94 C CB -1.840 25.677 27.740 -0.372 0.000 1.998 94 C HN 1.034 nan 8.230 nan 0.000 0.489 95 A N -0.287 122.506 122.820 -0.045 0.000 1.902 95 A HA -0.243 4.075 4.320 -0.003 0.000 0.217 95 A C 2.152 179.768 177.584 0.055 0.000 1.181 95 A CA 1.886 53.928 52.037 0.008 0.000 0.623 95 A CB -1.067 17.938 19.000 0.007 0.000 0.818 95 A HN 0.809 nan 8.150 nan 0.000 0.443 96 H N -0.061 118.997 119.070 -0.020 0.000 2.321 96 H HA -0.075 4.480 4.556 -0.002 0.000 0.300 96 H C 2.334 177.686 175.328 0.041 0.000 1.087 96 H CA 1.630 57.680 56.048 0.004 0.000 1.319 96 H CB -0.186 29.570 29.762 -0.011 0.000 1.379 96 H HN 0.404 nan 8.280 nan 0.000 0.501 97 A N 1.398 124.240 122.820 0.037 0.000 1.892 97 A HA -0.180 4.138 4.320 -0.003 0.000 0.218 97 A C 2.680 180.309 177.584 0.076 0.000 1.188 97 A CA 1.901 53.992 52.037 0.089 0.000 0.631 97 A CB -0.950 18.246 19.000 0.328 0.000 0.822 97 A HN 0.482 nan 8.150 nan 0.000 0.447 98 I N -0.219 120.408 120.570 0.095 0.000 2.394 98 I HA -0.216 3.953 4.170 -0.003 0.000 0.251 98 I C 2.104 178.272 176.117 0.086 0.000 1.136 98 I CA 0.919 62.277 61.300 0.097 0.000 1.425 98 I CB -0.383 37.638 38.000 0.035 0.000 1.079 98 I HN 0.294 nan 8.210 nan 0.000 0.425 99 N N 0.373 119.077 118.700 0.006 0.000 2.142 99 N HA -0.121 4.618 4.740 -0.003 0.000 0.186 99 N C 1.876 177.348 175.510 -0.064 0.000 1.023 99 N CA 1.682 54.721 53.050 -0.019 0.000 0.852 99 N CB -0.502 37.966 38.487 -0.032 0.000 0.998 99 N HN 0.264 nan 8.380 nan 0.000 0.424 100 T N 1.960 116.420 114.554 -0.157 0.000 2.708 100 T HA -0.037 4.312 4.350 -0.003 0.000 0.266 100 T C 2.160 176.817 174.700 -0.072 0.000 1.037 100 T CA 0.766 62.777 62.100 -0.149 0.000 1.146 100 T CB -0.292 68.447 68.868 -0.215 0.000 0.865 100 T HN 0.124 nan 8.240 nan 0.000 0.435 101 L N 0.650 121.860 121.223 -0.021 0.000 1.994 101 L HA -0.013 4.326 4.340 -0.003 0.000 0.208 101 L C 3.087 179.826 176.870 -0.218 0.000 1.071 101 L CA 1.469 56.285 54.840 -0.041 0.000 0.745 101 L CB -1.106 41.036 42.059 0.138 0.000 0.892 101 L HN 0.365 nan 8.230 nan 0.000 0.431 102 G N -0.288 108.463 108.800 -0.082 0.000 2.469 102 G HA2 -0.263 3.695 3.960 -0.003 0.000 0.220 102 G HA3 -0.263 3.695 3.960 -0.003 0.000 0.220 102 G C 1.354 176.157 174.900 -0.162 0.000 1.136 102 G CA 0.796 45.797 45.100 -0.166 0.000 0.759 102 G HN 0.486 nan 8.290 nan 0.000 0.562 103 E N -0.012 120.132 120.200 -0.095 0.000 2.160 103 E HA -0.112 4.236 4.350 -0.003 0.000 0.195 103 E C 2.481 179.030 176.600 -0.085 0.000 0.991 103 E CA 1.520 57.878 56.400 -0.071 0.000 0.810 103 E CB -0.160 29.511 29.700 -0.049 0.000 0.742 103 E HN 0.596 nan 8.360 nan 0.000 0.466 104 V N -2.180 117.661 119.914 -0.121 0.000 3.605 104 V HA 0.113 4.231 4.120 -0.003 0.000 0.284 104 V C 1.815 177.822 176.094 -0.146 0.000 1.386 104 V CA -0.155 62.084 62.300 -0.102 0.000 1.053 104 V CB 0.116 31.899 31.823 -0.066 0.000 0.857 104 V HN -0.013 nan 8.190 nan 0.000 0.436 105 I N 1.714 122.116 120.570 -0.280 0.000 2.264 105 I HA -0.209 3.959 4.170 -0.003 0.000 0.248 105 I C 2.523 178.547 176.117 -0.156 0.000 1.111 105 I CA 1.954 63.048 61.300 -0.344 0.000 1.382 105 I CB -0.338 37.136 38.000 -0.877 0.000 1.060 105 I HN 0.416 nan 8.210 nan 0.000 0.418 106 Q N -0.398 119.329 119.800 -0.121 0.000 2.079 106 Q HA -0.253 4.086 4.340 -0.003 0.000 0.200 106 Q C 2.194 178.191 176.000 -0.005 0.000 0.974 106 Q CA 1.707 57.476 55.803 -0.056 0.000 0.840 106 Q CB -0.347 28.366 28.738 -0.041 0.000 0.898 106 Q HN 0.617 nan 8.270 nan 0.000 0.430 107 E N 1.054 121.248 120.200 -0.010 0.000 2.049 107 E HA -0.230 4.118 4.350 -0.003 0.000 0.198 107 E C 1.959 178.571 176.600 0.019 0.000 1.007 107 E CA 1.085 57.492 56.400 0.012 0.000 0.809 107 E CB -0.077 29.621 29.700 -0.004 0.000 0.749 107 E HN 0.337 nan 8.360 nan 0.000 0.450 108 L N 0.412 121.634 121.223 -0.001 0.000 2.056 108 L HA -0.169 4.170 4.340 -0.003 0.000 0.207 108 L C 2.767 179.661 176.870 0.040 0.000 1.078 108 L CA 0.699 55.547 54.840 0.012 0.000 0.749 108 L CB -0.424 41.639 42.059 0.006 0.000 0.901 108 L HN 0.231 nan 8.230 nan 0.000 0.433 109 L N -0.703 120.550 121.223 0.049 0.000 2.017 109 L HA -0.207 4.132 4.340 -0.003 0.000 0.208 109 L C 2.781 179.726 176.870 0.125 0.000 1.073 109 L CA 1.281 56.162 54.840 0.069 0.000 0.745 109 L CB -0.506 41.577 42.059 0.040 0.000 0.894 109 L HN 0.186 nan 8.230 nan 0.000 0.432 110 S N -0.525 115.280 115.700 0.175 0.000 2.359 110 S HA -0.255 4.213 4.470 -0.003 0.000 0.224 110 S C 1.626 176.325 174.600 0.164 0.000 1.035 110 S CA 1.766 60.169 58.200 0.340 0.000 1.018 110 S CB -0.374 63.049 63.200 0.372 0.000 0.876 110 S HN 0.462 nan 8.310 nan 0.000 0.448 111 D N 1.266 121.718 120.400 0.086 0.000 2.097 111 D HA 0.010 4.649 4.640 -0.003 0.000 0.197 111 D C 2.029 178.345 176.300 0.027 0.000 0.984 111 D CA 1.224 55.244 54.000 0.034 0.000 0.826 111 D CB -0.361 40.446 40.800 0.012 0.000 0.973 111 D HN 0.297 nan 8.370 nan 0.000 0.460 112 A N 0.162 123.003 122.820 0.035 0.000 1.908 112 A HA -0.147 4.171 4.320 -0.003 0.000 0.218 112 A C 2.440 180.045 177.584 0.035 0.000 1.181 112 A CA 1.286 53.336 52.037 0.022 0.000 0.627 112 A CB -0.833 18.172 19.000 0.010 0.000 0.818 112 A HN 0.366 nan 8.150 nan 0.000 0.445 113 I N -0.348 120.265 120.570 0.072 0.000 2.179 113 I HA -0.271 3.897 4.170 -0.003 0.000 0.242 113 I C 2.952 179.087 176.117 0.031 0.000 1.088 113 I CA 1.087 62.438 61.300 0.085 0.000 1.357 113 I CB -0.296 37.827 38.000 0.205 0.000 1.051 113 I HN 0.352 nan 8.210 nan 0.000 0.409 114 A N 0.445 123.265 122.820 0.000 0.000 1.972 114 A HA -0.197 4.121 4.320 -0.003 0.000 0.219 114 A C 2.176 179.740 177.584 -0.033 0.000 1.169 114 A CA 1.582 53.587 52.037 -0.053 0.000 0.635 114 A CB -0.351 18.606 19.000 -0.072 0.000 0.810 114 A HN 0.372 nan 8.150 nan 0.000 0.446 115 K N -0.174 120.217 120.400 -0.014 0.000 2.374 115 K HA 0.190 4.509 4.320 -0.003 0.000 0.196 115 K C -0.036 176.561 176.600 -0.006 0.000 1.023 115 K CA -0.035 56.242 56.287 -0.015 0.000 1.103 115 K CB 0.397 32.888 32.500 -0.015 0.000 0.848 115 K HN 0.289 nan 8.250 nan 0.000 0.528 116 S N 2.077 117.783 115.700 0.011 0.000 2.616 116 S HA 0.131 4.599 4.470 -0.003 0.000 0.277 116 S C -0.033 174.562 174.600 -0.008 0.000 1.234 116 S CA -1.011 57.207 58.200 0.029 0.000 1.028 116 S CB 0.849 64.103 63.200 0.088 0.000 0.988 116 S HN 0.339 nan 8.310 nan 0.000 0.522 117 N N 1.806 120.473 118.700 -0.055 0.000 2.327 117 N HA 0.088 4.826 4.740 -0.003 0.000 0.257 117 N C 0.665 176.171 175.510 -0.007 0.000 1.281 117 N CA -0.250 52.764 53.050 -0.059 0.000 0.942 117 N CB 0.015 38.430 38.487 -0.119 0.000 1.199 117 N HN 0.378 nan 8.380 nan 0.000 0.532 118 Q N -0.583 119.213 119.800 -0.007 0.000 2.096 118 Q HA -0.157 4.181 4.340 -0.003 0.000 0.204 118 Q C 1.252 177.274 176.000 0.037 0.000 0.982 118 Q CA 1.999 57.809 55.803 0.013 0.000 0.850 118 Q CB -0.710 28.030 28.738 0.004 0.000 0.901 118 Q HN 0.861 nan 8.270 nan 0.000 0.422 119 D N -0.340 120.086 120.400 0.043 0.000 2.104 119 D HA -0.205 4.433 4.640 -0.003 0.000 0.194 119 D C 1.614 178.012 176.300 0.165 0.000 0.994 119 D CA 1.519 55.573 54.000 0.089 0.000 0.830 119 D CB -0.082 40.771 40.800 0.089 0.000 0.959 119 D HN 0.490 nan 8.370 nan 0.000 0.452 120 H N -0.648 118.411 119.070 -0.018 0.000 2.395 120 H HA 0.036 4.590 4.556 -0.003 0.000 0.299 120 H C 2.103 177.404 175.328 -0.044 0.000 1.070 120 H CA 0.662 56.686 56.048 -0.039 0.000 1.356 120 H CB 0.302 30.037 29.762 -0.046 0.000 1.401 120 H HN 0.117 nan 8.280 nan 0.000 0.524 121 K N 0.851 121.310 120.400 0.099 0.000 2.074 121 K HA -0.218 4.101 4.320 -0.003 0.000 0.209 121 K C 2.018 178.629 176.600 0.018 0.000 1.048 121 K CA 1.428 57.742 56.287 0.045 0.000 0.926 121 K CB -0.054 32.472 32.500 0.043 0.000 0.713 121 K HN 0.380 nan 8.250 nan 0.000 0.444 122 E N 0.861 121.076 120.200 0.026 0.000 2.152 122 E HA -0.135 4.214 4.350 -0.003 0.000 0.192 122 E C 1.635 178.230 176.600 -0.009 0.000 0.983 122 E CA 0.995 57.400 56.400 0.010 0.000 0.818 122 E CB 0.268 29.981 29.700 0.022 0.000 0.758 122 E HN 0.169 nan 8.360 nan 0.000 0.467 123 K N 0.071 120.466 120.400 -0.009 0.000 2.103 123 K HA -0.066 4.252 4.320 -0.003 0.000 0.204 123 K C 2.022 178.577 176.600 -0.075 0.000 1.052 123 K CA 0.997 57.271 56.287 -0.022 0.000 0.945 123 K CB 0.019 32.502 32.500 -0.029 0.000 0.722 123 K HN 0.165 nan 8.250 nan 0.000 0.443 124 I N 0.802 121.305 120.570 -0.111 0.000 2.179 124 I HA -0.273 3.895 4.170 -0.003 0.000 0.242 124 I C 2.120 178.132 176.117 -0.174 0.000 1.088 124 I CA 0.951 62.151 61.300 -0.167 0.000 1.357 124 I CB -0.163 37.763 38.000 -0.123 0.000 1.051 124 I HN 0.035 nan 8.210 nan 0.000 0.409 125 R N 0.282 120.720 120.500 -0.103 0.000 2.113 125 R HA -0.230 4.108 4.340 -0.003 0.000 0.244 125 R C 2.121 178.354 176.300 -0.112 0.000 1.142 125 R CA 1.725 57.770 56.100 -0.093 0.000 0.953 125 R CB -1.071 29.203 30.300 -0.045 0.000 0.860 125 R HN 0.317 nan 8.270 nan 0.000 0.438 126 M N -0.151 119.393 119.600 -0.095 0.000 2.175 126 M HA -0.033 4.446 4.480 -0.003 0.000 0.264 126 M C 1.766 177.974 176.300 -0.152 0.000 1.063 126 M CA 1.365 56.611 55.300 -0.091 0.000 1.119 126 M CB -0.404 32.165 32.600 -0.052 0.000 1.377 126 M HN 0.132 nan 8.290 nan 0.000 0.415 127 L N -0.042 121.042 121.223 -0.231 0.000 2.042 127 L HA -0.150 4.189 4.340 -0.003 0.000 0.210 127 L C 2.119 178.562 176.870 -0.711 0.000 1.076 127 L CA 1.831 56.393 54.840 -0.463 0.000 0.749 127 L CB -0.821 40.933 42.059 -0.508 0.000 0.893 127 L HN 0.414 nan 8.230 nan 0.000 0.432 128 L N -0.796 120.121 121.223 -0.510 0.000 2.081 128 L HA -0.279 4.060 4.340 -0.003 0.000 0.212 128 L C 2.166 178.991 176.870 -0.075 0.000 1.080 128 L CA 1.406 56.097 54.840 -0.248 0.000 0.754 128 L CB -0.800 41.172 42.059 -0.145 0.000 0.893 128 L HN 0.320 nan 8.230 nan 0.000 0.433 129 D N 0.006 120.349 120.400 -0.095 0.000 2.117 129 D HA -0.115 4.524 4.640 -0.003 0.000 0.198 129 D C 2.269 178.576 176.300 0.011 0.000 0.982 129 D CA 1.146 55.130 54.000 -0.027 0.000 0.828 129 D CB -0.063 40.716 40.800 -0.035 0.000 0.967 129 D HN 0.290 nan 8.370 nan 0.000 0.464 130 I N 0.080 120.641 120.570 -0.016 0.000 2.226 130 I HA -0.253 3.915 4.170 -0.003 0.000 0.245 130 I C 2.167 178.413 176.117 0.216 0.000 1.100 130 I CA 0.785 62.120 61.300 0.058 0.000 1.374 130 I CB -0.153 37.860 38.000 0.021 0.000 1.057 130 I HN 0.068 nan 8.210 nan 0.000 0.413 131 W N 1.174 122.478 121.300 0.007 0.000 2.338 131 W HA -0.229 4.430 4.660 -0.001 0.000 0.304 131 W C 2.380 178.890 176.519 -0.015 0.000 1.212 131 W CA 1.419 58.758 57.345 -0.010 0.000 1.264 131 W CB -1.417 28.083 29.460 0.067 0.000 1.142 131 W HN 0.266 nan 8.180 nan 0.000 0.512 132 D N -0.365 120.177 120.400 0.237 0.000 2.092 132 D HA -0.196 4.443 4.640 -0.003 0.000 0.193 132 D C 2.157 178.508 176.300 0.085 0.000 0.994 132 D CA 1.878 55.955 54.000 0.128 0.000 0.828 132 D CB -0.009 40.840 40.800 0.082 0.000 0.963 132 D HN -0.142 nan 8.370 nan 0.000 0.450 133 R N -0.427 120.119 120.500 0.077 0.000 2.148 133 R HA 0.080 4.418 4.340 -0.003 0.000 0.227 133 R C 2.293 178.619 176.300 0.043 0.000 1.103 133 R CA 1.041 57.171 56.100 0.050 0.000 0.983 133 R CB -0.018 30.305 30.300 0.039 0.000 0.874 133 R HN 0.069 nan 8.270 nan 0.000 0.451 134 S N -1.361 114.371 115.700 0.054 0.000 2.436 134 S HA 0.101 4.569 4.470 -0.003 0.000 0.228 134 S C 1.294 175.884 174.600 -0.018 0.000 1.014 134 S CA 0.877 59.088 58.200 0.019 0.000 0.950 134 S CB 0.516 63.728 63.200 0.020 0.000 0.784 134 S HN 0.627 nan 8.310 nan 0.000 0.504 135 G N 0.893 109.687 108.800 -0.011 0.000 2.141 135 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.242 135 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.242 135 G C -0.080 174.746 174.900 -0.124 0.000 0.982 135 G CA 0.089 45.167 45.100 -0.036 0.000 0.662 135 G HN 0.430 nan 8.290 nan 0.000 0.527 136 L N 0.645 121.732 121.223 -0.227 0.000 2.369 136 L HA 0.647 4.985 4.340 -0.003 0.000 0.279 136 L C 0.948 177.486 176.870 -0.554 0.000 1.108 136 L CA 0.401 54.869 54.840 -0.619 0.000 0.852 136 L CB -0.810 40.659 42.059 -0.983 0.000 1.169 136 L HN 0.619 nan 8.230 nan 0.000 0.452 137 F N 2.456 122.324 119.950 -0.137 0.000 3.023 137 F HA -0.312 4.213 4.527 -0.003 0.000 0.297 137 F C 1.304 177.093 175.800 -0.020 0.000 0.858 137 F CA 0.594 58.538 58.000 -0.093 0.000 1.222 137 F CB -1.563 37.359 39.000 -0.129 0.000 1.263 137 F HN 0.665 nan 8.300 nan 0.000 0.565 138 Q N 0.783 120.637 119.800 0.090 0.000 2.291 138 Q HA -0.105 4.233 4.340 -0.003 0.000 0.205 138 Q C 1.456 177.513 176.000 0.094 0.000 0.970 138 Q CA 1.903 57.755 55.803 0.081 0.000 0.876 138 Q CB -0.196 28.566 28.738 0.040 0.000 0.935 138 Q HN 0.564 nan 8.270 nan 0.000 0.455 139 K N 0.399 120.856 120.400 0.095 0.000 2.296 139 K HA 0.141 4.460 4.320 -0.003 0.000 0.200 139 K C 0.015 176.673 176.600 0.097 0.000 1.048 139 K CA 0.411 56.747 56.287 0.082 0.000 0.966 139 K CB 0.255 32.795 32.500 0.067 0.000 0.754 139 K HN 0.078 nan 8.250 nan 0.000 0.466 140 S N 0.778 116.547 115.700 0.115 0.000 2.537 140 S HA 0.092 4.560 4.470 -0.003 0.000 0.275 140 S C -0.851 173.841 174.600 0.154 0.000 1.272 140 S CA -0.565 57.701 58.200 0.111 0.000 1.050 140 S CB 0.410 63.654 63.200 0.073 0.000 0.961 140 S HN 0.133 nan 8.310 nan 0.000 0.496 141 Y N 4.168 124.479 120.300 0.018 0.000 2.486 141 Y HA 0.309 4.857 4.550 -0.003 0.000 0.348 141 Y C 0.337 176.233 175.900 -0.007 0.000 1.000 141 Y CA -0.301 57.805 58.100 0.011 0.000 1.253 141 Y CB -0.005 38.455 38.460 0.001 0.000 1.140 141 Y HN 0.625 nan 8.280 nan 0.000 0.526 142 L N 5.536 126.528 121.223 -0.385 0.000 2.766 142 L HA 0.080 4.418 4.340 -0.003 0.000 0.242 142 L C 1.925 178.480 176.870 -0.525 0.000 1.136 142 L CA 0.099 54.736 54.840 -0.338 0.000 0.933 142 L CB 0.013 42.026 42.059 -0.077 0.000 1.241 142 L HN 0.689 nan 8.230 nan 0.000 0.522 143 N N 1.180 119.340 118.700 -0.899 0.000 2.309 143 N HA -0.137 4.602 4.740 -0.003 0.000 0.182 143 N C 1.728 176.965 175.510 -0.454 0.000 1.018 143 N CA 1.163 53.848 53.050 -0.608 0.000 0.876 143 N CB 0.421 38.621 38.487 -0.478 0.000 0.972 143 N HN 0.337 nan 8.380 nan 0.000 0.434 144 A N 1.222 123.711 122.820 -0.552 0.000 1.898 144 A HA 0.021 4.340 4.320 -0.003 0.000 0.214 144 A C 2.172 179.527 177.584 -0.382 0.000 1.183 144 A CA 0.484 52.392 52.037 -0.216 0.000 0.622 144 A CB -0.468 18.541 19.000 0.015 0.000 0.824 144 A HN 0.276 nan 8.150 nan 0.000 0.444 145 I N -0.674 119.504 120.570 -0.654 0.000 2.264 145 I HA -0.254 3.915 4.170 -0.003 0.000 0.248 145 I C 2.667 178.409 176.117 -0.626 0.000 1.111 145 I CA 1.364 61.969 61.300 -1.157 0.000 1.382 145 I CB -0.281 37.219 38.000 -0.833 0.000 1.060 145 I HN 0.323 nan 8.210 nan 0.000 0.418 146 R N 1.429 121.721 120.500 -0.347 0.000 2.152 146 R HA -0.100 4.238 4.340 -0.003 0.000 0.232 146 R C 1.070 177.323 176.300 -0.078 0.000 1.117 146 R CA 0.944 56.938 56.100 -0.177 0.000 0.981 146 R CB -0.156 30.052 30.300 -0.155 0.000 0.870 146 R HN 0.470 nan 8.270 nan 0.000 0.451 147 S N 0.218 115.885 115.700 -0.055 0.000 2.562 147 S HA 0.084 4.552 4.470 -0.003 0.000 0.281 147 S C 0.733 175.398 174.600 0.109 0.000 1.333 147 S CA -0.523 57.697 58.200 0.034 0.000 1.052 147 S CB 1.557 64.785 63.200 0.048 0.000 0.884 147 S HN 0.170 nan 8.310 nan 0.000 0.506 148 K N 0.966 121.411 120.400 0.075 0.000 2.211 148 K HA -0.089 4.229 4.320 -0.003 0.000 0.204 148 K C 1.927 178.574 176.600 0.078 0.000 1.047 148 K CA 1.432 57.762 56.287 0.071 0.000 0.935 148 K CB -0.514 32.011 32.500 0.041 0.000 0.728 148 K HN 0.753 nan 8.250 nan 0.000 0.452 149 C N 0.133 119.485 119.300 0.086 0.000 2.435 149 C HA -0.100 4.359 4.460 -0.003 0.000 0.279 149 C C 2.286 177.339 174.990 0.105 0.000 1.321 149 C CA 0.090 59.155 59.018 0.078 0.000 1.752 149 C CB -0.921 26.864 27.740 0.076 0.000 1.959 149 C HN 0.448 nan 8.230 nan 0.000 0.500 150 F N 2.623 122.573 119.950 -0.001 0.000 2.102 150 F HA -0.067 4.459 4.527 -0.003 0.000 0.298 150 F C 2.349 178.146 175.800 -0.005 0.000 1.105 150 F CA 1.587 59.586 58.000 -0.002 0.000 1.239 150 F CB -0.644 38.351 39.000 -0.008 0.000 0.991 150 F HN 0.144 nan 8.300 nan 0.000 0.474 151 A N 0.566 123.417 122.820 0.053 0.000 1.883 151 A HA -0.097 4.222 4.320 -0.003 0.000 0.217 151 A C 2.427 179.936 177.584 -0.125 0.000 1.186 151 A CA 2.074 54.076 52.037 -0.058 0.000 0.624 151 A CB -1.648 17.386 19.000 0.056 0.000 0.822 151 A HN 0.544 nan 8.150 nan 0.000 0.444 152 A N -0.297 122.483 122.820 -0.066 0.000 1.930 152 A HA 0.207 4.525 4.320 -0.003 0.000 0.217 152 A C 2.416 179.945 177.584 -0.091 0.000 1.175 152 A CA 1.873 53.873 52.037 -0.061 0.000 0.627 152 A CB -0.926 18.059 19.000 -0.023 0.000 0.815 152 A HN 1.135 nan 8.150 nan 0.000 0.443 153 A N -0.878 121.871 122.820 -0.119 0.000 2.172 153 A HA 0.280 4.598 4.320 -0.003 0.000 0.216 153 A C 1.154 178.623 177.584 -0.191 0.000 1.154 153 A CA 0.481 52.439 52.037 -0.131 0.000 0.701 153 A CB -0.437 18.500 19.000 -0.105 0.000 0.789 153 A HN 0.466 nan 8.150 nan 0.000 0.465 154 L N 0.000 121.065 121.223 -0.264 0.000 2.949 154 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 154 L CA 0.000 54.688 54.840 -0.253 0.000 0.813 154 L CB 0.000 41.843 42.059 -0.361 0.000 0.961 154 L HN 0.000 nan 8.230 nan 0.000 0.502