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 2jj7_1_B DATA FIRST_RESID 1 DATA SEQUENCE HMASREQTME NILKAAKKKF GERGYEGTSI QEIAKEAKVN VAMASYYFNG DATA SEQUENCE KENLYYEVFK KYGLANELPN FLEKNQFNPI NALREYLTVF TTHIKENPEI DATA SEQUENCE GTLAYEEIIK ESARLEKIKP YFIGSFEQLK EILQEGEKQG VFHFFSINHT DATA SEQUENCE IHWITSIVLF PKFKKFIDSA DLVSRIISAL TDK 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.336 175.328 0.013 0.000 0.993 1 H CA 0.000 56.054 56.048 0.009 0.000 1.023 1 H CB 0.000 29.767 29.762 0.009 0.000 1.292 2 M N 1.838 121.463 119.600 0.042 0.000 2.245 2 M HA 0.423 4.912 4.480 0.016 0.000 0.344 2 M C 0.730 176.982 176.300 -0.081 0.000 1.170 2 M CA 0.165 55.474 55.300 0.014 0.000 1.135 2 M CB 0.958 33.617 32.600 0.100 0.000 1.574 2 M HN 0.619 nan 8.290 nan 0.000 0.452 3 A N 2.650 125.453 122.820 -0.029 0.000 2.520 3 A HA 0.239 4.569 4.320 0.016 0.000 0.235 3 A C 0.471 178.052 177.584 -0.005 0.000 1.065 3 A CA -0.230 51.792 52.037 -0.024 0.000 0.764 3 A CB -0.033 18.973 19.000 0.011 0.000 1.002 3 A HN 0.886 nan 8.150 nan 0.000 0.502 4 S N 1.539 117.229 115.700 -0.018 0.000 2.603 4 S HA 0.236 4.716 4.470 0.016 0.000 0.268 4 S C 1.245 175.851 174.600 0.010 0.000 1.317 4 S CA 0.098 58.298 58.200 -0.001 0.000 1.012 4 S CB 0.889 64.077 63.200 -0.019 0.000 0.926 4 S HN 0.869 nan 8.310 nan 0.000 0.539 5 R N 0.824 121.335 120.500 0.017 0.000 2.103 5 R HA -0.186 4.163 4.340 0.016 0.000 0.242 5 R C 1.461 177.656 176.300 -0.174 0.000 1.142 5 R CA 2.172 58.248 56.100 -0.042 0.000 0.960 5 R CB -0.547 29.742 30.300 -0.018 0.000 0.858 5 R HN 0.804 nan 8.270 nan 0.000 0.439 6 E N 0.451 120.585 120.200 -0.110 0.000 2.051 6 E HA -0.229 4.131 4.350 0.016 0.000 0.192 6 E C 1.888 178.447 176.600 -0.068 0.000 0.991 6 E CA 1.482 57.821 56.400 -0.103 0.000 0.799 6 E CB -0.269 29.393 29.700 -0.063 0.000 0.748 6 E HN 0.329 nan 8.360 nan 0.000 0.449 7 Q N 0.258 120.035 119.800 -0.039 0.000 2.096 7 Q HA -0.122 4.228 4.340 0.016 0.000 0.204 7 Q C 1.960 177.964 176.000 0.007 0.000 0.982 7 Q CA 2.264 58.059 55.803 -0.014 0.000 0.850 7 Q CB -0.638 28.093 28.738 -0.011 0.000 0.901 7 Q HN 0.286 nan 8.270 nan 0.000 0.422 8 T N 0.277 114.838 114.554 0.012 0.000 2.777 8 T HA -0.103 4.257 4.350 0.016 0.000 0.266 8 T C 1.751 176.503 174.700 0.086 0.000 1.040 8 T CA 1.597 63.740 62.100 0.072 0.000 1.141 8 T CB -0.200 68.762 68.868 0.156 0.000 0.868 8 T HN 0.293 nan 8.240 nan 0.000 0.444 9 M N 0.719 120.306 119.600 -0.022 0.000 2.159 9 M HA -0.097 4.393 4.480 0.016 0.000 0.263 9 M C 2.457 178.852 176.300 0.159 0.000 1.063 9 M CA 1.486 56.839 55.300 0.089 0.000 1.110 9 M CB -0.291 32.219 32.600 -0.150 0.000 1.374 9 M HN 0.299 nan 8.290 nan 0.000 0.411 10 E N 0.729 120.967 120.200 0.062 0.000 2.051 10 E HA -0.219 4.141 4.350 0.016 0.000 0.192 10 E C 1.653 178.297 176.600 0.073 0.000 0.991 10 E CA 1.547 57.980 56.400 0.057 0.000 0.799 10 E CB 0.070 29.784 29.700 0.023 0.000 0.748 10 E HN 0.385 nan 8.360 nan 0.000 0.449 11 N N 0.565 119.302 118.700 0.063 0.000 2.094 11 N HA -0.193 4.557 4.740 0.016 0.000 0.191 11 N C 1.889 177.435 175.510 0.059 0.000 1.023 11 N CA 1.502 54.585 53.050 0.056 0.000 0.857 11 N CB -0.293 38.224 38.487 0.052 0.000 1.013 11 N HN 0.325 nan 8.380 nan 0.000 0.426 12 I N 0.459 121.084 120.570 0.092 0.000 2.315 12 I HA -0.191 3.989 4.170 0.016 0.000 0.248 12 I C 2.009 178.109 176.117 -0.028 0.000 1.117 12 I CA 0.682 62.020 61.300 0.063 0.000 1.404 12 I CB -0.133 37.977 38.000 0.183 0.000 1.071 12 I HN 0.068 nan 8.210 nan 0.000 0.419 13 L N 0.309 121.532 121.223 -0.001 0.000 2.072 13 L HA -0.174 4.176 4.340 0.016 0.000 0.205 13 L C 2.549 179.516 176.870 0.163 0.000 1.079 13 L CA 1.331 56.188 54.840 0.028 0.000 0.752 13 L CB -0.494 41.586 42.059 0.036 0.000 0.906 13 L HN 0.143 nan 8.230 nan 0.000 0.436 14 K N 0.156 120.642 120.400 0.144 0.000 2.032 14 K HA -0.206 4.124 4.320 0.016 0.000 0.209 14 K C 2.223 178.794 176.600 -0.047 0.000 1.048 14 K CA 1.577 57.891 56.287 0.045 0.000 0.927 14 K CB -0.297 32.222 32.500 0.032 0.000 0.712 14 K HN 0.297 nan 8.250 nan 0.000 0.441 15 A N 1.359 124.159 122.820 -0.034 0.000 1.877 15 A HA -0.141 4.189 4.320 0.016 0.000 0.216 15 A C 2.363 179.882 177.584 -0.108 0.000 1.186 15 A CA 1.958 53.952 52.037 -0.071 0.000 0.620 15 A CB -0.746 18.219 19.000 -0.058 0.000 0.822 15 A HN 0.360 nan 8.150 nan 0.000 0.443 16 A N -0.278 122.486 122.820 -0.093 0.000 1.873 16 A HA -0.151 4.179 4.320 0.016 0.000 0.215 16 A C 2.139 179.752 177.584 0.048 0.000 1.186 16 A CA 1.971 53.935 52.037 -0.123 0.000 0.616 16 A CB -0.520 18.466 19.000 -0.024 0.000 0.823 16 A HN 0.554 nan 8.150 nan 0.000 0.442 17 K N 0.035 120.467 120.400 0.053 0.000 2.034 17 K HA -0.268 4.062 4.320 0.016 0.000 0.214 17 K C 2.211 178.756 176.600 -0.091 0.000 1.051 17 K CA 2.136 58.387 56.287 -0.059 0.000 0.931 17 K CB -0.253 31.997 32.500 -0.417 0.000 0.715 17 K HN 0.452 nan 8.250 nan 0.000 0.446 18 K N 0.364 120.684 120.400 -0.135 0.000 2.009 18 K HA -0.170 4.160 4.320 0.016 0.000 0.210 18 K C 2.098 178.643 176.600 -0.092 0.000 1.049 18 K CA 1.520 57.731 56.287 -0.127 0.000 0.929 18 K CB 0.051 32.476 32.500 -0.125 0.000 0.714 18 K HN 0.024 nan 8.250 nan 0.000 0.440 19 K N 0.035 120.364 120.400 -0.119 0.000 2.031 19 K HA -0.081 4.249 4.320 0.016 0.000 0.205 19 K C 2.148 178.692 176.600 -0.094 0.000 1.049 19 K CA 1.105 57.301 56.287 -0.151 0.000 0.939 19 K CB -0.438 31.912 32.500 -0.251 0.000 0.717 19 K HN 0.113 nan 8.250 nan 0.000 0.438 20 F N 1.217 121.161 119.950 -0.010 0.000 2.120 20 F HA -0.160 4.375 4.527 0.013 0.000 0.300 20 F C 2.495 178.310 175.800 0.025 0.000 1.095 20 F CA 1.642 59.672 58.000 0.051 0.000 1.249 20 F CB -1.273 37.820 39.000 0.154 0.000 0.995 20 F HN 0.173 nan 8.300 nan 0.000 0.480 21 G N -0.970 107.922 108.800 0.153 0.000 2.432 21 G HA2 -0.205 3.765 3.960 0.016 0.000 0.219 21 G HA3 -0.205 3.765 3.960 0.016 0.000 0.219 21 G C 1.598 176.502 174.900 0.006 0.000 1.135 21 G CA 0.756 45.874 45.100 0.030 0.000 0.767 21 G HN 0.371 nan 8.290 nan 0.000 0.550 22 E N -0.498 119.699 120.200 -0.004 0.000 2.107 22 E HA 0.063 4.423 4.350 0.016 0.000 0.191 22 E C 2.306 178.910 176.600 0.007 0.000 0.982 22 E CA 0.484 56.871 56.400 -0.020 0.000 0.809 22 E CB 0.075 29.750 29.700 -0.042 0.000 0.756 22 E HN 0.253 nan 8.360 nan 0.000 0.459 23 R N -0.805 119.715 120.500 0.034 0.000 2.531 23 R HA 0.199 4.549 4.340 0.016 0.000 0.316 23 R C 0.003 176.356 176.300 0.089 0.000 0.955 23 R CA 0.335 56.458 56.100 0.039 0.000 1.120 23 R CB 1.702 32.003 30.300 0.001 0.000 1.361 23 R HN 0.163 nan 8.270 nan 0.000 0.534 24 G N 0.543 109.436 108.800 0.156 0.000 2.795 24 G HA2 -0.378 3.592 3.960 0.016 0.000 0.664 24 G HA3 -0.378 3.592 3.960 0.016 0.000 0.664 24 G C -0.042 175.041 174.900 0.305 0.000 1.381 24 G CA -0.024 45.204 45.100 0.213 0.000 0.853 24 G HN 0.212 nan 8.290 nan 0.000 0.545 25 Y N 0.772 121.150 120.300 0.130 0.000 2.128 25 Y HA -0.108 4.447 4.550 0.008 0.000 0.284 25 Y C 2.867 178.827 175.900 0.100 0.000 1.154 25 Y CA 2.830 60.944 58.100 0.022 0.000 1.149 25 Y CB 0.052 38.252 38.460 -0.433 0.000 0.976 25 Y HN 0.600 nan 8.280 nan 0.000 0.505 26 E N -0.649 119.585 120.200 0.057 0.000 2.107 26 E HA -0.084 4.275 4.350 0.016 0.000 0.191 26 E C 2.268 178.840 176.600 -0.046 0.000 0.982 26 E CA 1.103 57.493 56.400 -0.016 0.000 0.809 26 E CB -0.799 28.942 29.700 0.069 0.000 0.756 26 E HN 0.560 nan 8.360 nan 0.000 0.459 27 G N 1.088 109.889 108.800 0.002 0.000 2.848 27 G HA2 -0.045 3.924 3.960 0.016 0.000 0.208 27 G HA3 -0.045 3.924 3.960 0.016 0.000 0.208 27 G C 0.323 175.193 174.900 -0.049 0.000 1.152 27 G CA 0.251 45.343 45.100 -0.012 0.000 0.789 27 G HN 0.063 nan 8.290 nan 0.000 0.531 28 T N 0.283 114.786 114.554 -0.085 0.000 2.856 28 T HA 0.571 4.931 4.350 0.016 0.000 0.283 28 T C -0.067 174.507 174.700 -0.210 0.000 1.008 28 T CA -0.449 61.546 62.100 -0.176 0.000 0.997 28 T CB 1.927 70.616 68.868 -0.298 0.000 0.992 28 T HN 0.228 nan 8.240 nan 0.000 0.454 29 S N 1.556 117.137 115.700 -0.198 0.000 2.638 29 S HA 0.559 5.039 4.470 0.016 0.000 0.302 29 S C 1.090 175.591 174.600 -0.164 0.000 1.096 29 S CA -0.950 57.158 58.200 -0.153 0.000 0.953 29 S CB 1.092 64.234 63.200 -0.096 0.000 1.107 29 S HN 0.665 nan 8.310 nan 0.000 0.503 30 I N 0.888 121.400 120.570 -0.098 0.000 2.454 30 I HA -0.178 4.001 4.170 0.016 0.000 0.254 30 I C 2.175 178.258 176.117 -0.056 0.000 1.156 30 I CA 1.520 62.780 61.300 -0.066 0.000 1.433 30 I CB -0.157 37.847 38.000 0.007 0.000 1.082 30 I HN 0.729 nan 8.210 nan 0.000 0.432 31 Q N 0.800 120.569 119.800 -0.051 0.000 2.050 31 Q HA -0.243 4.107 4.340 0.016 0.000 0.202 31 Q C 2.023 177.989 176.000 -0.056 0.000 0.980 31 Q CA 2.137 57.916 55.803 -0.040 0.000 0.840 31 Q CB -0.263 28.455 28.738 -0.033 0.000 0.898 31 Q HN 0.569 nan 8.270 nan 0.000 0.424 32 E N -0.066 120.084 120.200 -0.084 0.000 2.106 32 E HA -0.129 4.231 4.350 0.016 0.000 0.192 32 E C 1.924 178.457 176.600 -0.111 0.000 0.984 32 E CA 0.906 57.249 56.400 -0.095 0.000 0.806 32 E CB -0.145 29.486 29.700 -0.115 0.000 0.750 32 E HN 0.339 nan 8.360 nan 0.000 0.458 33 I N 1.277 121.759 120.570 -0.147 0.000 2.179 33 I HA -0.273 3.906 4.170 0.016 0.000 0.242 33 I C 2.581 178.654 176.117 -0.073 0.000 1.088 33 I CA 0.960 62.169 61.300 -0.151 0.000 1.357 33 I CB -0.360 37.509 38.000 -0.218 0.000 1.051 33 I HN 0.098 nan 8.210 nan 0.000 0.409 34 A N 0.814 123.609 122.820 -0.040 0.000 1.883 34 A HA -0.287 4.043 4.320 0.016 0.000 0.217 34 A C 2.394 179.974 177.584 -0.007 0.000 1.186 34 A CA 2.116 54.154 52.037 0.001 0.000 0.624 34 A CB -0.605 18.405 19.000 0.017 0.000 0.822 34 A HN 0.362 nan 8.150 nan 0.000 0.444 35 K N -0.475 119.911 120.400 -0.024 0.000 2.063 35 K HA -0.246 4.083 4.320 0.016 0.000 0.208 35 K C 2.057 178.641 176.600 -0.027 0.000 1.048 35 K CA 1.890 58.162 56.287 -0.024 0.000 0.928 35 K CB -0.141 32.340 32.500 -0.032 0.000 0.713 35 K HN 0.429 nan 8.250 nan 0.000 0.442 36 E N 0.495 120.669 120.200 -0.043 0.000 2.077 36 E HA -0.110 4.250 4.350 0.016 0.000 0.193 36 E C 1.470 178.052 176.600 -0.030 0.000 0.989 36 E CA 1.564 57.936 56.400 -0.046 0.000 0.800 36 E CB -0.234 29.424 29.700 -0.070 0.000 0.746 36 E HN 0.382 nan 8.360 nan 0.000 0.452 37 A N 0.429 123.237 122.820 -0.019 0.000 2.209 37 A HA -0.012 4.318 4.320 0.016 0.000 0.212 37 A C 0.447 178.042 177.584 0.017 0.000 1.158 37 A CA 0.817 52.857 52.037 0.005 0.000 0.742 37 A CB -0.400 18.617 19.000 0.027 0.000 0.790 37 A HN 0.281 nan 8.150 nan 0.000 0.472 38 K N -1.276 119.129 120.400 0.009 0.000 3.096 38 K HA -0.144 4.185 4.320 0.016 0.000 0.266 38 K C -0.193 176.424 176.600 0.028 0.000 1.043 38 K CA 0.793 57.087 56.287 0.013 0.000 0.758 38 K CB -2.565 29.940 32.500 0.008 0.000 1.260 38 K HN 0.948 nan 8.250 nan 0.000 0.481 39 V N -2.607 117.330 119.914 0.039 0.000 2.914 39 V HA 0.499 4.629 4.120 0.016 0.000 0.314 39 V C 0.322 176.443 176.094 0.045 0.000 1.084 39 V CA -1.278 61.056 62.300 0.056 0.000 0.963 39 V CB 2.072 33.955 31.823 0.101 0.000 1.025 39 V HN 0.247 nan 8.190 nan 0.000 0.432 40 N N 1.780 120.505 118.700 0.041 0.000 2.412 40 N HA 0.024 4.774 4.740 0.016 0.000 0.258 40 N C 1.140 176.673 175.510 0.038 0.000 1.236 40 N CA 0.574 53.640 53.050 0.027 0.000 0.882 40 N CB 1.693 40.187 38.487 0.013 0.000 1.066 40 N HN 0.676 nan 8.380 nan 0.000 0.465 41 V N 4.572 124.503 119.914 0.029 0.000 2.324 41 V HA -0.323 3.806 4.120 0.016 0.000 0.250 41 V C 2.397 178.520 176.094 0.048 0.000 1.060 41 V CA 2.395 64.718 62.300 0.037 0.000 1.042 41 V CB -1.087 30.749 31.823 0.022 0.000 0.650 41 V HN 0.856 nan 8.190 nan 0.000 0.450 42 A N -0.699 122.138 122.820 0.027 0.000 1.903 42 A HA -0.354 3.976 4.320 0.016 0.000 0.219 42 A C 2.174 179.774 177.584 0.026 0.000 1.191 42 A CA 2.801 54.850 52.037 0.019 0.000 0.638 42 A CB -0.588 18.404 19.000 -0.013 0.000 0.823 42 A HN 0.493 nan 8.150 nan 0.000 0.451 43 M N -0.180 119.427 119.600 0.012 0.000 2.132 43 M HA 0.033 4.523 4.480 0.016 0.000 0.263 43 M C 2.170 178.513 176.300 0.072 0.000 1.065 43 M CA 1.624 56.911 55.300 -0.022 0.000 1.122 43 M CB -0.613 31.989 32.600 0.003 0.000 1.365 43 M HN 0.392 nan 8.290 nan 0.000 0.411 44 A N -0.852 122.067 122.820 0.165 0.000 1.933 44 A HA -0.156 4.173 4.320 0.016 0.000 0.218 44 A C 2.269 180.023 177.584 0.283 0.000 1.175 44 A CA 2.250 54.457 52.037 0.284 0.000 0.628 44 A CB -1.211 17.911 19.000 0.204 0.000 0.814 44 A HN 0.680 nan 8.150 nan 0.000 0.444 45 S N -1.969 113.835 115.700 0.173 0.000 2.414 45 S HA -0.132 4.348 4.470 0.016 0.000 0.227 45 S C 1.894 176.566 174.600 0.120 0.000 1.022 45 S CA 1.045 59.335 58.200 0.151 0.000 0.958 45 S CB -0.769 62.495 63.200 0.106 0.000 0.797 45 S HN 0.588 nan 8.310 nan 0.000 0.493 46 Y N 1.797 122.065 120.300 -0.055 0.000 2.128 46 Y HA -0.168 4.392 4.550 0.016 0.000 0.284 46 Y C 2.018 177.842 175.900 -0.128 0.000 1.154 46 Y CA 1.473 59.483 58.100 -0.150 0.000 1.149 46 Y CB -0.730 37.545 38.460 -0.308 0.000 0.976 46 Y HN 0.208 nan 8.280 nan 0.000 0.505 47 Y N -1.810 118.387 120.300 -0.171 0.000 2.263 47 Y HA -0.085 4.474 4.550 0.016 0.000 0.292 47 Y C 1.740 177.245 175.900 -0.659 0.000 1.130 47 Y CA 1.436 59.244 58.100 -0.487 0.000 1.179 47 Y CB -0.654 37.546 38.460 -0.433 0.000 0.998 47 Y HN 0.163 nan 8.280 nan 0.000 0.532 48 F N -1.778 118.252 119.950 0.133 0.000 2.752 48 F HA 0.206 4.744 4.527 0.018 0.000 0.310 48 F C 0.308 176.157 175.800 0.082 0.000 1.097 48 F CA -0.408 57.658 58.000 0.111 0.000 1.238 48 F CB -0.278 38.811 39.000 0.148 0.000 1.061 48 F HN -0.246 nan 8.300 nan 0.000 0.591 49 N N 1.362 120.176 118.700 0.189 0.000 2.667 49 N HA -0.004 4.745 4.740 0.016 0.000 0.263 49 N C -0.033 175.574 175.510 0.163 0.000 1.038 49 N CA 0.791 53.920 53.050 0.130 0.000 0.749 49 N CB -0.991 37.537 38.487 0.068 0.000 0.892 49 N HN 0.668 nan 8.380 nan 0.000 0.546 50 G N -0.505 108.405 108.800 0.184 0.000 2.587 50 G HA2 -0.162 3.808 3.960 0.016 0.000 0.686 50 G HA3 -0.162 3.808 3.960 0.016 0.000 0.686 50 G C 0.473 175.501 174.900 0.213 0.000 1.236 50 G CA -0.120 45.079 45.100 0.165 0.000 0.820 50 G HN 0.454 nan 8.290 nan 0.000 0.645 51 K N -0.028 120.489 120.400 0.195 0.000 2.217 51 K HA 0.047 4.377 4.320 0.016 0.000 0.202 51 K C 1.858 178.724 176.600 0.443 0.000 1.051 51 K CA 1.881 58.341 56.287 0.289 0.000 0.952 51 K CB 0.026 32.629 32.500 0.171 0.000 0.736 51 K HN 0.496 nan 8.250 nan 0.000 0.453 52 E N 1.853 122.277 120.200 0.374 0.000 2.058 52 E HA -0.264 4.096 4.350 0.016 0.000 0.194 52 E C 1.886 178.708 176.600 0.370 0.000 0.997 52 E CA 1.910 58.546 56.400 0.394 0.000 0.801 52 E CB -0.315 29.537 29.700 0.253 0.000 0.746 52 E HN 0.478 nan 8.360 nan 0.000 0.450 53 N N -0.768 118.115 118.700 0.304 0.000 2.216 53 N HA -0.120 4.630 4.740 0.016 0.000 0.183 53 N C 1.633 177.376 175.510 0.389 0.000 1.017 53 N CA 0.947 54.182 53.050 0.310 0.000 0.861 53 N CB -0.284 38.354 38.487 0.252 0.000 0.986 53 N HN 0.251 nan 8.380 nan 0.000 0.428 54 L N -0.079 121.351 121.223 0.346 0.000 2.046 54 L HA -0.104 4.246 4.340 0.016 0.000 0.208 54 L C 1.920 178.974 176.870 0.306 0.000 1.077 54 L CA 1.649 56.597 54.840 0.180 0.000 0.747 54 L CB -1.279 40.868 42.059 0.147 0.000 0.896 54 L HN 0.320 nan 8.230 nan 0.000 0.432 55 Y N -1.535 118.928 120.300 0.272 0.000 2.128 55 Y HA -0.394 4.169 4.550 0.022 0.000 0.284 55 Y C 2.626 178.617 175.900 0.151 0.000 1.154 55 Y CA 2.209 60.325 58.100 0.027 0.000 1.149 55 Y CB -0.486 37.934 38.460 -0.065 0.000 0.976 55 Y HN 0.357 nan 8.280 nan 0.000 0.505 56 Y N 1.336 121.735 120.300 0.165 0.000 2.114 56 Y HA -0.310 4.249 4.550 0.015 0.000 0.282 56 Y C 2.289 178.177 175.900 -0.021 0.000 1.165 56 Y CA 2.275 60.417 58.100 0.071 0.000 1.148 56 Y CB -0.389 38.145 38.460 0.123 0.000 0.972 56 Y HN 0.148 nan 8.280 nan 0.000 0.504 57 E N -0.379 119.893 120.200 0.120 0.000 2.204 57 E HA -0.143 4.217 4.350 0.016 0.000 0.195 57 E C 2.444 178.941 176.600 -0.172 0.000 0.990 57 E CA 1.154 57.539 56.400 -0.025 0.000 0.821 57 E CB -0.497 29.311 29.700 0.180 0.000 0.750 57 E HN 0.451 nan 8.360 nan 0.000 0.477 58 V N 0.583 120.433 119.914 -0.105 0.000 2.307 58 V HA -0.223 3.907 4.120 0.016 0.000 0.245 58 V C 2.065 178.032 176.094 -0.212 0.000 1.045 58 V CA 1.517 63.771 62.300 -0.077 0.000 1.024 58 V CB -0.566 31.247 31.823 -0.016 0.000 0.651 58 V HN 0.125 nan 8.190 nan 0.000 0.449 59 F N 0.504 120.224 119.950 -0.382 0.000 2.134 59 F HA -0.176 4.360 4.527 0.014 0.000 0.299 59 F C 2.456 177.956 175.800 -0.500 0.000 1.097 59 F CA 2.170 59.951 58.000 -0.366 0.000 1.264 59 F CB -0.289 38.489 39.000 -0.369 0.000 1.001 59 F HN 0.027 nan 8.300 nan 0.000 0.479 60 K N 0.528 120.480 120.400 -0.746 0.000 2.026 60 K HA -0.236 4.094 4.320 0.016 0.000 0.208 60 K C 2.259 178.568 176.600 -0.485 0.000 1.048 60 K CA 1.620 57.281 56.287 -1.043 0.000 0.929 60 K CB -0.153 31.707 32.500 -1.067 0.000 0.713 60 K HN 0.130 nan 8.250 nan 0.000 0.439 61 K N -0.755 119.372 120.400 -0.454 0.000 2.062 61 K HA -0.128 4.202 4.320 0.016 0.000 0.205 61 K C 1.165 177.429 176.600 -0.559 0.000 1.051 61 K CA 1.382 57.330 56.287 -0.566 0.000 0.941 61 K CB 0.077 32.058 32.500 -0.866 0.000 0.719 61 K HN 0.176 nan 8.250 nan 0.000 0.440 62 Y N -0.575 119.657 120.300 -0.112 0.000 2.467 62 Y HA 0.308 4.868 4.550 0.016 0.000 0.250 62 Y C 1.127 177.095 175.900 0.114 0.000 1.155 62 Y CA -0.242 57.822 58.100 -0.060 0.000 1.249 62 Y CB 0.507 38.873 38.460 -0.157 0.000 1.146 62 Y HN 0.048 nan 8.280 nan 0.000 0.524 63 G N 0.233 109.152 108.800 0.198 0.000 2.531 63 G HA2 0.386 4.356 3.960 0.016 0.000 0.253 63 G HA3 0.386 4.356 3.960 0.016 0.000 0.253 63 G C -0.378 174.660 174.900 0.230 0.000 1.439 63 G CA -0.796 44.504 45.100 0.334 0.000 1.056 63 G HN 0.065 nan 8.290 nan 0.000 0.555 64 L N 0.720 122.010 121.223 0.113 0.000 2.453 64 L HA 0.228 4.578 4.340 0.016 0.000 0.272 64 L C 1.981 178.911 176.870 0.101 0.000 1.182 64 L CA -0.145 54.696 54.840 0.002 0.000 0.858 64 L CB 0.966 42.988 42.059 -0.062 0.000 1.120 64 L HN 0.600 nan 8.230 nan 0.000 0.474 65 A N 3.703 126.565 122.820 0.070 0.000 1.972 65 A HA -0.056 4.274 4.320 0.016 0.000 0.219 65 A C 0.711 178.330 177.584 0.059 0.000 1.169 65 A CA 1.181 53.256 52.037 0.064 0.000 0.635 65 A CB -0.284 18.741 19.000 0.042 0.000 0.810 65 A HN 0.867 nan 8.150 nan 0.000 0.446 66 N N -0.642 118.074 118.700 0.026 0.000 2.484 66 N HA 0.196 4.946 4.740 0.016 0.000 0.269 66 N C -1.537 173.953 175.510 -0.033 0.000 1.237 66 N CA -0.594 52.456 53.050 0.000 0.000 0.838 66 N CB 0.883 39.360 38.487 -0.018 0.000 1.593 66 N HN 0.296 nan 8.380 nan 0.000 0.485 67 E N 1.125 121.295 120.200 -0.050 0.000 2.502 67 E HA 0.020 4.380 4.350 0.016 0.000 0.261 67 E C 0.002 176.538 176.600 -0.108 0.000 0.974 67 E CA 0.363 56.719 56.400 -0.073 0.000 0.936 67 E CB 0.758 30.412 29.700 -0.076 0.000 0.926 67 E HN 0.267 nan 8.360 nan 0.000 0.459 68 L N 4.854 125.994 121.223 -0.138 0.000 2.436 68 L HA 0.225 4.575 4.340 0.016 0.000 0.265 68 L C -1.577 175.085 176.870 -0.348 0.000 1.168 68 L CA -1.912 52.778 54.840 -0.249 0.000 0.815 68 L CB -0.103 41.793 42.059 -0.270 0.000 1.109 68 L HN 0.381 nan 8.230 nan 0.000 0.462 69 P HA -0.050 nan 4.420 nan 0.000 0.270 69 P C -0.795 176.149 177.300 -0.594 0.000 1.223 69 P CA -0.387 62.468 63.100 -0.408 0.000 0.785 69 P CB 0.420 31.920 31.700 -0.334 0.000 0.923 70 N N 1.118 119.603 118.700 -0.358 0.000 2.427 70 N HA -0.011 4.739 4.740 0.016 0.000 0.269 70 N C 0.651 175.981 175.510 -0.301 0.000 1.235 70 N CA -0.081 52.794 53.050 -0.292 0.000 0.934 70 N CB -0.001 38.389 38.487 -0.162 0.000 1.121 70 N HN 0.172 nan 8.380 nan 0.000 0.480 71 F N 3.015 122.935 119.950 -0.050 0.000 2.216 71 F HA -0.098 4.438 4.527 0.016 0.000 0.300 71 F C 2.110 177.821 175.800 -0.148 0.000 1.085 71 F CA 0.556 58.521 58.000 -0.058 0.000 1.326 71 F CB -0.100 38.917 39.000 0.029 0.000 1.027 71 F HN 0.510 nan 8.300 nan 0.000 0.497 72 L N -0.309 120.866 121.223 -0.081 0.000 2.027 72 L HA -0.203 4.147 4.340 0.016 0.000 0.206 72 L C 2.369 178.767 176.870 -0.786 0.000 1.074 72 L CA 1.533 56.145 54.840 -0.379 0.000 0.745 72 L CB -0.556 41.265 42.059 -0.396 0.000 0.898 72 L HN 0.153 nan 8.230 nan 0.000 0.433 73 E N -0.065 119.725 120.200 -0.683 0.000 2.047 73 E HA -0.276 4.084 4.350 0.016 0.000 0.191 73 E C 2.116 178.568 176.600 -0.248 0.000 0.987 73 E CA 1.069 57.150 56.400 -0.532 0.000 0.799 73 E CB -0.062 29.503 29.700 -0.226 0.000 0.752 73 E HN 0.298 nan 8.360 nan 0.000 0.449 74 K N 0.804 121.108 120.400 -0.160 0.000 2.152 74 K HA -0.124 4.206 4.320 0.016 0.000 0.206 74 K C 1.129 177.709 176.600 -0.032 0.000 1.048 74 K CA 1.079 57.328 56.287 -0.063 0.000 0.933 74 K CB 0.097 32.586 32.500 -0.018 0.000 0.721 74 K HN 0.030 nan 8.250 nan 0.000 0.447 75 N N 1.232 119.898 118.700 -0.058 0.000 2.251 75 N HA 0.000 4.750 4.740 0.016 0.000 0.217 75 N C -0.754 174.733 175.510 -0.038 0.000 1.124 75 N CA 0.130 53.166 53.050 -0.024 0.000 0.843 75 N CB 0.815 39.307 38.487 0.009 0.000 1.024 75 N HN 0.203 nan 8.380 nan 0.000 0.501 76 Q N -0.190 119.568 119.800 -0.069 0.000 2.434 76 Q HA -0.211 4.139 4.340 0.016 0.000 0.299 76 Q C -0.753 175.366 176.000 0.198 0.000 1.286 76 Q CA 0.214 56.058 55.803 0.069 0.000 0.872 76 Q CB -1.883 26.913 28.738 0.097 0.000 1.193 76 Q HN 0.420 nan 8.270 nan 0.000 0.466 77 F N -2.582 117.379 119.950 0.018 0.000 3.074 77 F HA -0.261 4.276 4.527 0.016 0.000 0.289 77 F C 0.690 176.483 175.800 -0.012 0.000 0.863 77 F CA 0.827 58.830 58.000 0.005 0.000 1.121 77 F CB -1.284 37.712 39.000 -0.005 0.000 1.169 77 F HN 0.376 nan 8.300 nan 0.000 0.570 78 N N 1.547 120.292 118.700 0.074 0.000 2.415 78 N HA 0.189 4.939 4.740 0.016 0.000 0.250 78 N C -1.538 173.979 175.510 0.011 0.000 1.127 78 N CA -1.857 51.212 53.050 0.032 0.000 0.945 78 N CB 1.119 39.623 38.487 0.029 0.000 1.196 78 N HN -0.064 nan 8.380 nan 0.000 0.499 79 P HA -0.008 nan 4.420 nan 0.000 0.217 79 P C 1.466 178.818 177.300 0.088 0.000 1.151 79 P CA 0.853 63.926 63.100 -0.045 0.000 0.828 79 P CB 0.498 32.004 31.700 -0.323 0.000 0.788 80 I N -0.655 119.938 120.570 0.038 0.000 2.179 80 I HA -0.260 3.919 4.170 0.016 0.000 0.242 80 I C 1.938 178.141 176.117 0.143 0.000 1.088 80 I CA 1.476 62.898 61.300 0.203 0.000 1.357 80 I CB -0.679 37.402 38.000 0.135 0.000 1.051 80 I HN -0.080 nan 8.210 nan 0.000 0.409 81 N N 1.086 119.832 118.700 0.077 0.000 2.120 81 N HA -0.123 4.627 4.740 0.016 0.000 0.188 81 N C 1.877 177.413 175.510 0.044 0.000 1.024 81 N CA 1.561 54.643 53.050 0.052 0.000 0.852 81 N CB -0.493 38.017 38.487 0.038 0.000 1.003 81 N HN 0.354 nan 8.380 nan 0.000 0.424 82 A N 0.815 123.669 122.820 0.057 0.000 1.883 82 A HA -0.123 4.207 4.320 0.016 0.000 0.217 82 A C 2.209 179.807 177.584 0.024 0.000 1.186 82 A CA 1.209 53.285 52.037 0.065 0.000 0.624 82 A CB -0.869 18.175 19.000 0.073 0.000 0.822 82 A HN 0.258 nan 8.150 nan 0.000 0.444 83 L N -0.222 121.049 121.223 0.079 0.000 2.046 83 L HA -0.102 4.248 4.340 0.016 0.000 0.208 83 L C 2.481 179.361 176.870 0.016 0.000 1.077 83 L CA 2.348 57.213 54.840 0.041 0.000 0.747 83 L CB -0.596 41.522 42.059 0.099 0.000 0.896 83 L HN 0.496 nan 8.230 nan 0.000 0.432 84 R N -0.499 120.014 120.500 0.022 0.000 2.091 84 R HA -0.250 4.100 4.340 0.016 0.000 0.238 84 R C 2.318 178.569 176.300 -0.081 0.000 1.136 84 R CA 2.070 58.165 56.100 -0.008 0.000 0.959 84 R CB -0.301 30.008 30.300 0.015 0.000 0.856 84 R HN 0.596 nan 8.270 nan 0.000 0.437 85 E N -0.836 119.274 120.200 -0.151 0.000 2.047 85 E HA -0.243 4.117 4.350 0.016 0.000 0.191 85 E C 1.817 178.044 176.600 -0.621 0.000 0.987 85 E CA 1.230 57.443 56.400 -0.312 0.000 0.799 85 E CB -0.306 29.231 29.700 -0.272 0.000 0.752 85 E HN 0.454 nan 8.360 nan 0.000 0.449 86 Y N 1.291 121.031 120.300 -0.934 0.000 2.081 86 Y HA -0.266 4.293 4.550 0.015 0.000 0.280 86 Y C 1.906 177.650 175.900 -0.260 0.000 1.163 86 Y CA 2.005 59.601 58.100 -0.840 0.000 1.135 86 Y CB -0.340 37.858 38.460 -0.436 0.000 0.970 86 Y HN 0.042 nan 8.280 nan 0.000 0.498 87 L N -0.806 120.427 121.223 0.016 0.000 2.083 87 L HA -0.220 4.130 4.340 0.016 0.000 0.209 87 L C 2.330 179.167 176.870 -0.055 0.000 1.083 87 L CA 1.730 56.580 54.840 0.016 0.000 0.752 87 L CB -0.886 41.191 42.059 0.031 0.000 0.899 87 L HN 0.274 nan 8.230 nan 0.000 0.433 88 T N -0.558 113.938 114.554 -0.097 0.000 2.737 88 T HA -0.143 4.217 4.350 0.016 0.000 0.265 88 T C 2.033 176.683 174.700 -0.083 0.000 1.038 88 T CA 1.295 63.354 62.100 -0.069 0.000 1.144 88 T CB -0.237 68.590 68.868 -0.069 0.000 0.866 88 T HN 0.042 nan 8.240 nan 0.000 0.434 89 V N 0.716 120.507 119.914 -0.204 0.000 2.287 89 V HA -0.151 3.979 4.120 0.016 0.000 0.248 89 V C 2.109 178.054 176.094 -0.248 0.000 1.053 89 V CA 1.759 63.901 62.300 -0.262 0.000 1.027 89 V CB -0.770 30.803 31.823 -0.417 0.000 0.646 89 V HN 0.428 nan 8.190 nan 0.000 0.447 90 F N 0.908 120.781 119.950 -0.129 0.000 2.163 90 F HA -0.161 4.377 4.527 0.018 0.000 0.297 90 F C 2.813 178.717 175.800 0.173 0.000 1.094 90 F CA 1.691 59.699 58.000 0.014 0.000 1.290 90 F CB -0.864 38.083 39.000 -0.088 0.000 1.017 90 F HN 0.273 nan 8.300 nan 0.000 0.483 91 T N -3.354 111.356 114.554 0.260 0.000 2.788 91 T HA -0.173 4.187 4.350 0.016 0.000 0.268 91 T C 1.853 176.776 174.700 0.372 0.000 1.044 91 T CA 1.813 64.092 62.100 0.299 0.000 1.139 91 T CB -1.032 67.880 68.868 0.073 0.000 0.867 91 T HN 0.150 nan 8.240 nan 0.000 0.454 92 T N 0.718 115.400 114.554 0.215 0.000 2.746 92 T HA -0.094 4.265 4.350 0.016 0.000 0.267 92 T C 1.758 176.546 174.700 0.147 0.000 1.039 92 T CA 1.686 63.875 62.100 0.150 0.000 1.142 92 T CB -0.550 68.365 68.868 0.077 0.000 0.866 92 T HN 0.663 nan 8.240 nan 0.000 0.444 93 H N 0.646 119.788 119.070 0.120 0.000 2.353 93 H HA -0.021 4.544 4.556 0.016 0.000 0.300 93 H C 1.920 177.347 175.328 0.164 0.000 1.090 93 H CA 1.322 57.458 56.048 0.147 0.000 1.327 93 H CB -0.200 29.691 29.762 0.215 0.000 1.383 93 H HN 0.144 nan 8.280 nan 0.000 0.508 94 I N 0.827 121.584 120.570 0.312 0.000 2.315 94 I HA -0.181 3.999 4.170 0.016 0.000 0.248 94 I C 2.369 178.481 176.117 -0.009 0.000 1.117 94 I CA 1.135 62.551 61.300 0.194 0.000 1.404 94 I CB -1.037 37.185 38.000 0.369 0.000 1.071 94 I HN 0.288 nan 8.210 nan 0.000 0.419 95 K N 0.889 121.290 120.400 0.003 0.000 2.063 95 K HA -0.209 4.121 4.320 0.016 0.000 0.208 95 K C 1.907 178.414 176.600 -0.154 0.000 1.048 95 K CA 1.697 57.894 56.287 -0.151 0.000 0.928 95 K CB 0.070 32.538 32.500 -0.053 0.000 0.713 95 K HN 0.387 nan 8.250 nan 0.000 0.442 96 E N -0.325 119.794 120.200 -0.136 0.000 2.216 96 E HA -0.025 4.335 4.350 0.016 0.000 0.192 96 E C 0.051 176.518 176.600 -0.222 0.000 0.988 96 E CA 0.468 56.766 56.400 -0.170 0.000 0.834 96 E CB 0.246 29.842 29.700 -0.173 0.000 0.772 96 E HN 0.240 nan 8.360 nan 0.000 0.479 97 N N 0.909 119.456 118.700 -0.255 0.000 2.765 97 N HA 0.101 4.851 4.740 0.016 0.000 0.277 97 N C -2.297 173.079 175.510 -0.223 0.000 1.750 97 N CA -0.866 52.024 53.050 -0.267 0.000 0.827 97 N CB 1.376 39.679 38.487 -0.307 0.000 1.200 97 N HN 0.012 nan 8.380 nan 0.000 0.494 98 P HA -0.133 nan 4.420 nan 0.000 0.216 98 P C 0.888 178.052 177.300 -0.225 0.000 1.150 98 P CA 1.386 64.351 63.100 -0.226 0.000 0.837 98 P CB 0.604 32.152 31.700 -0.253 0.000 0.786 99 E N -0.445 119.611 120.200 -0.241 0.000 2.110 99 E HA -0.123 4.237 4.350 0.016 0.000 0.193 99 E C 2.081 178.521 176.600 -0.266 0.000 0.988 99 E CA 0.814 57.080 56.400 -0.223 0.000 0.804 99 E CB -0.757 28.807 29.700 -0.226 0.000 0.745 99 E HN 0.181 nan 8.360 nan 0.000 0.458 100 I N 0.561 120.927 120.570 -0.339 0.000 2.394 100 I HA -0.127 4.053 4.170 0.016 0.000 0.251 100 I C 2.248 178.086 176.117 -0.465 0.000 1.136 100 I CA 1.408 62.408 61.300 -0.500 0.000 1.425 100 I CB -1.601 36.142 38.000 -0.428 0.000 1.079 100 I HN 0.167 nan 8.210 nan 0.000 0.425 101 G N 0.589 109.211 108.800 -0.298 0.000 2.480 101 G HA2 -0.265 3.705 3.960 0.016 0.000 0.216 101 G HA3 -0.265 3.705 3.960 0.016 0.000 0.216 101 G C 1.688 176.514 174.900 -0.122 0.000 1.200 101 G CA 1.511 46.490 45.100 -0.200 0.000 0.782 101 G HN 0.298 nan 8.290 nan 0.000 0.554 102 T N 1.315 115.804 114.554 -0.109 0.000 2.684 102 T HA -0.060 4.300 4.350 0.016 0.000 0.267 102 T C 2.462 177.200 174.700 0.063 0.000 1.036 102 T CA 1.196 63.283 62.100 -0.021 0.000 1.148 102 T CB -0.239 68.597 68.868 -0.053 0.000 0.863 102 T HN 0.148 nan 8.240 nan 0.000 0.436 103 L N 0.540 121.768 121.223 0.009 0.000 2.056 103 L HA -0.001 4.349 4.340 0.016 0.000 0.207 103 L C 3.055 180.060 176.870 0.226 0.000 1.078 103 L CA 1.143 56.068 54.840 0.141 0.000 0.749 103 L CB -0.675 41.425 42.059 0.068 0.000 0.901 103 L HN 0.225 nan 8.230 nan 0.000 0.433 104 A N -0.665 122.210 122.820 0.092 0.000 1.930 104 A HA -0.271 4.059 4.320 0.016 0.000 0.217 104 A C 2.202 179.795 177.584 0.016 0.000 1.175 104 A CA 1.339 53.406 52.037 0.050 0.000 0.627 104 A CB -0.847 17.958 19.000 -0.325 0.000 0.815 104 A HN 0.461 nan 8.150 nan 0.000 0.443 105 Y N 0.810 121.059 120.300 -0.086 0.000 2.128 105 Y HA -0.238 4.321 4.550 0.014 0.000 0.284 105 Y C 2.382 178.296 175.900 0.024 0.000 1.154 105 Y CA 2.283 60.359 58.100 -0.039 0.000 1.149 105 Y CB -0.070 38.381 38.460 -0.015 0.000 0.976 105 Y HN 0.300 nan 8.280 nan 0.000 0.505 106 E N 0.439 120.728 120.200 0.148 0.000 2.085 106 E HA -0.202 4.158 4.350 0.016 0.000 0.194 106 E C 2.037 178.629 176.600 -0.014 0.000 0.994 106 E CA 1.557 58.006 56.400 0.081 0.000 0.801 106 E CB -0.263 29.529 29.700 0.155 0.000 0.743 106 E HN 0.638 nan 8.360 nan 0.000 0.453 107 E N 0.205 120.411 120.200 0.011 0.000 2.150 107 E HA -0.074 4.286 4.350 0.016 0.000 0.193 107 E C 2.339 178.899 176.600 -0.067 0.000 0.985 107 E CA 0.366 56.750 56.400 -0.027 0.000 0.814 107 E CB -0.104 29.579 29.700 -0.030 0.000 0.752 107 E HN 0.355 nan 8.360 nan 0.000 0.466 108 I N 1.197 121.708 120.570 -0.099 0.000 2.286 108 I HA -0.219 3.961 4.170 0.016 0.000 0.245 108 I C 2.549 178.578 176.117 -0.146 0.000 1.104 108 I CA 0.945 62.179 61.300 -0.109 0.000 1.397 108 I CB -0.302 37.627 38.000 -0.117 0.000 1.072 108 I HN 0.084 nan 8.210 nan 0.000 0.417 109 I N -1.531 118.887 120.570 -0.252 0.000 2.716 109 I HA -0.017 4.162 4.170 0.016 0.000 0.259 109 I C 1.201 177.252 176.117 -0.110 0.000 1.172 109 I CA 0.827 61.999 61.300 -0.214 0.000 1.478 109 I CB -0.040 37.763 38.000 -0.329 0.000 1.104 109 I HN -0.036 nan 8.210 nan 0.000 0.439 110 K N 2.670 123.017 120.400 -0.087 0.000 2.621 110 K HA 0.236 4.566 4.320 0.016 0.000 0.233 110 K C -0.574 175.997 176.600 -0.047 0.000 0.972 110 K CA -0.442 55.816 56.287 -0.049 0.000 0.988 110 K CB 0.873 33.360 32.500 -0.022 0.000 1.187 110 K HN 0.181 nan 8.250 nan 0.000 0.471 111 E N 2.586 122.758 120.200 -0.047 0.000 2.493 111 E HA -0.039 4.321 4.350 0.016 0.000 0.255 111 E C -0.545 176.026 176.600 -0.049 0.000 0.999 111 E CA 0.259 56.630 56.400 -0.047 0.000 0.934 111 E CB 0.547 30.223 29.700 -0.039 0.000 0.940 111 E HN 0.617 nan 8.360 nan 0.000 0.473 112 S N 2.918 118.579 115.700 -0.065 0.000 2.739 112 S HA 0.578 5.058 4.470 0.016 0.000 0.306 112 S C 0.855 175.408 174.600 -0.077 0.000 1.115 112 S CA -0.291 57.861 58.200 -0.079 0.000 0.985 112 S CB 1.661 64.784 63.200 -0.127 0.000 1.133 112 S HN 0.542 nan 8.310 nan 0.000 0.541 113 A N 0.453 123.226 122.820 -0.079 0.000 2.125 113 A HA 0.028 4.358 4.320 0.016 0.000 0.219 113 A C 2.070 179.612 177.584 -0.071 0.000 1.156 113 A CA 0.795 52.794 52.037 -0.063 0.000 0.671 113 A CB -0.673 18.297 19.000 -0.049 0.000 0.794 113 A HN 0.837 nan 8.150 nan 0.000 0.459 114 R N -1.124 119.310 120.500 -0.111 0.000 2.276 114 R HA 0.071 4.421 4.340 0.016 0.000 0.203 114 R C 1.789 178.049 176.300 -0.067 0.000 1.017 114 R CA 0.501 56.546 56.100 -0.092 0.000 1.010 114 R CB -0.363 29.841 30.300 -0.160 0.000 0.900 114 R HN 0.457 nan 8.270 nan 0.000 0.469 115 L N 1.882 123.057 121.223 -0.079 0.000 1.989 115 L HA -0.234 4.115 4.340 0.016 0.000 0.211 115 L C 2.264 179.096 176.870 -0.063 0.000 1.071 115 L CA 1.991 56.780 54.840 -0.085 0.000 0.749 115 L CB -0.575 41.444 42.059 -0.066 0.000 0.890 115 L HN 0.180 nan 8.230 nan 0.000 0.431 116 E N -0.937 119.240 120.200 -0.037 0.000 2.097 116 E HA -0.267 4.093 4.350 0.016 0.000 0.196 116 E C 1.958 178.558 176.600 -0.001 0.000 1.000 116 E CA 1.377 57.763 56.400 -0.023 0.000 0.804 116 E CB 0.037 29.727 29.700 -0.017 0.000 0.740 116 E HN 0.342 nan 8.360 nan 0.000 0.454 117 K N 0.437 120.862 120.400 0.041 0.000 2.103 117 K HA -0.081 4.249 4.320 0.016 0.000 0.204 117 K C 2.274 179.014 176.600 0.234 0.000 1.052 117 K CA 1.217 57.602 56.287 0.164 0.000 0.945 117 K CB -0.272 32.350 32.500 0.203 0.000 0.722 117 K HN 0.489 nan 8.250 nan 0.000 0.443 118 I N -2.182 118.428 120.570 0.066 0.000 3.226 118 I HA 0.014 4.194 4.170 0.016 0.000 0.277 118 I C 2.183 178.233 176.117 -0.112 0.000 1.243 118 I CA 0.548 61.809 61.300 -0.066 0.000 1.459 118 I CB -0.085 37.558 38.000 -0.596 0.000 1.093 118 I HN -0.110 nan 8.210 nan 0.000 0.453 119 K N 1.945 122.278 120.400 -0.111 0.000 2.059 119 K HA -0.141 4.189 4.320 0.016 0.000 0.212 119 K C -0.458 176.083 176.600 -0.098 0.000 1.050 119 K CA 2.219 58.456 56.287 -0.083 0.000 0.927 119 K CB -1.015 31.448 32.500 -0.062 0.000 0.714 119 K HN 0.308 nan 8.250 nan 0.000 0.447 120 P HA -0.143 nan 4.420 nan 0.000 0.221 120 P C 0.207 177.316 177.300 -0.317 0.000 1.145 120 P CA 1.259 64.148 63.100 -0.351 0.000 0.795 120 P CB -0.045 31.310 31.700 -0.575 0.000 0.775 121 Y N -4.307 116.026 120.300 0.055 0.000 2.490 121 Y HA 0.200 4.759 4.550 0.015 0.000 0.281 121 Y C 1.718 177.802 175.900 0.307 0.000 1.174 121 Y CA 0.018 58.195 58.100 0.128 0.000 1.295 121 Y CB 0.077 38.602 38.460 0.108 0.000 1.062 121 Y HN -0.070 nan 8.280 nan 0.000 0.522 122 F N -2.414 117.662 119.950 0.210 0.000 1.721 122 F HA 0.043 4.581 4.527 0.017 0.000 0.252 122 F C 1.234 177.162 175.800 0.213 0.000 1.228 122 F CA -0.174 57.975 58.000 0.249 0.000 1.311 122 F CB -0.677 38.519 39.000 0.327 0.000 1.923 122 F HN -0.258 nan 8.300 nan 0.000 0.231 123 I N 1.380 122.167 120.570 0.362 0.000 2.286 123 I HA -0.145 4.035 4.170 0.016 0.000 0.248 123 I C 2.537 178.741 176.117 0.146 0.000 1.115 123 I CA 1.758 63.205 61.300 0.245 0.000 1.392 123 I CB -0.916 37.175 38.000 0.151 0.000 1.065 123 I HN 0.467 nan 8.210 nan 0.000 0.418 124 G N -0.024 108.827 108.800 0.084 0.000 2.476 124 G HA2 -0.260 3.710 3.960 0.016 0.000 0.218 124 G HA3 -0.260 3.710 3.960 0.016 0.000 0.218 124 G C 1.766 176.712 174.900 0.076 0.000 1.164 124 G CA 1.177 46.305 45.100 0.048 0.000 0.768 124 G HN 0.381 nan 8.290 nan 0.000 0.560 125 S N -0.099 115.664 115.700 0.105 0.000 2.406 125 S HA 0.025 4.505 4.470 0.016 0.000 0.228 125 S C 1.848 176.636 174.600 0.314 0.000 1.020 125 S CA 0.479 58.792 58.200 0.189 0.000 0.965 125 S CB -0.303 63.011 63.200 0.191 0.000 0.798 125 S HN 0.380 nan 8.310 nan 0.000 0.488 126 F N 2.441 122.352 119.950 -0.065 0.000 2.202 126 F HA -0.102 4.436 4.527 0.018 0.000 0.301 126 F C 2.061 177.862 175.800 0.002 0.000 1.082 126 F CA 1.254 59.013 58.000 -0.401 0.000 1.313 126 F CB -0.098 38.502 39.000 -0.667 0.000 1.024 126 F HN 0.199 nan 8.300 nan 0.000 0.495 127 E N -0.330 119.937 120.200 0.112 0.000 2.515 127 E HA -0.205 4.155 4.350 0.016 0.000 0.201 127 E C 1.851 178.443 176.600 -0.014 0.000 1.071 127 E CA 0.267 56.690 56.400 0.039 0.000 0.880 127 E CB -0.145 29.590 29.700 0.057 0.000 0.828 127 E HN 0.621 nan 8.360 nan 0.000 0.540 128 Q N 0.077 119.901 119.800 0.040 0.000 2.364 128 Q HA -0.153 4.196 4.340 0.016 0.000 0.207 128 Q C 2.067 177.955 176.000 -0.187 0.000 0.970 128 Q CA 0.361 56.173 55.803 0.015 0.000 0.888 128 Q CB 0.008 28.865 28.738 0.197 0.000 0.951 128 Q HN 0.249 nan 8.270 nan 0.000 0.469 129 L N 1.626 122.592 121.223 -0.429 0.000 2.013 129 L HA -0.282 4.068 4.340 0.016 0.000 0.212 129 L C 2.215 178.876 176.870 -0.349 0.000 1.073 129 L CA 2.017 56.448 54.840 -0.681 0.000 0.753 129 L CB -0.542 41.068 42.059 -0.749 0.000 0.890 129 L HN 0.052 nan 8.230 nan 0.000 0.432 130 K N -0.269 120.001 120.400 -0.218 0.000 2.034 130 K HA -0.299 4.031 4.320 0.016 0.000 0.214 130 K C 1.998 178.561 176.600 -0.061 0.000 1.051 130 K CA 2.342 58.553 56.287 -0.125 0.000 0.931 130 K CB -0.325 32.129 32.500 -0.076 0.000 0.715 130 K HN 0.749 nan 8.250 nan 0.000 0.446 131 E N 0.364 120.539 120.200 -0.041 0.000 2.110 131 E HA -0.194 4.166 4.350 0.016 0.000 0.193 131 E C 2.052 178.677 176.600 0.042 0.000 0.988 131 E CA 1.403 57.813 56.400 0.016 0.000 0.804 131 E CB -0.399 29.319 29.700 0.030 0.000 0.745 131 E HN 0.415 nan 8.360 nan 0.000 0.458 132 I N 1.069 121.636 120.570 -0.005 0.000 2.226 132 I HA -0.268 3.911 4.170 0.016 0.000 0.245 132 I C 2.520 178.760 176.117 0.205 0.000 1.100 132 I CA 1.123 62.456 61.300 0.055 0.000 1.374 132 I CB -0.242 37.722 38.000 -0.060 0.000 1.057 132 I HN 0.171 nan 8.210 nan 0.000 0.413 133 L N -0.135 121.171 121.223 0.139 0.000 2.056 133 L HA -0.212 4.137 4.340 0.016 0.000 0.207 133 L C 2.655 179.781 176.870 0.426 0.000 1.078 133 L CA 1.363 56.387 54.840 0.306 0.000 0.749 133 L CB -0.597 41.426 42.059 -0.060 0.000 0.901 133 L HN 0.293 nan 8.230 nan 0.000 0.433 134 Q N -0.314 119.629 119.800 0.239 0.000 2.084 134 Q HA -0.262 4.088 4.340 0.016 0.000 0.202 134 Q C 2.105 178.187 176.000 0.136 0.000 0.978 134 Q CA 1.609 57.533 55.803 0.202 0.000 0.844 134 Q CB -0.073 28.737 28.738 0.120 0.000 0.898 134 Q HN 0.310 nan 8.270 nan 0.000 0.426 135 E N 0.370 120.641 120.200 0.118 0.000 2.058 135 E HA -0.156 4.204 4.350 0.016 0.000 0.194 135 E C 1.938 178.515 176.600 -0.038 0.000 0.997 135 E CA 1.698 58.138 56.400 0.066 0.000 0.801 135 E CB -0.653 29.116 29.700 0.114 0.000 0.746 135 E HN 0.381 nan 8.360 nan 0.000 0.450 136 G N 0.248 108.993 108.800 -0.091 0.000 2.422 136 G HA2 -0.330 3.640 3.960 0.016 0.000 0.218 136 G HA3 -0.330 3.640 3.960 0.016 0.000 0.218 136 G C 1.567 176.261 174.900 -0.344 0.000 1.146 136 G CA 0.881 45.632 45.100 -0.581 0.000 0.769 136 G HN 0.447 nan 8.290 nan 0.000 0.547 137 E N 0.361 120.534 120.200 -0.045 0.000 2.047 137 E HA -0.156 4.204 4.350 0.016 0.000 0.191 137 E C 2.323 178.829 176.600 -0.156 0.000 0.987 137 E CA 1.271 57.569 56.400 -0.169 0.000 0.799 137 E CB -0.191 29.421 29.700 -0.147 0.000 0.752 137 E HN 0.453 nan 8.360 nan 0.000 0.449 138 K N 0.243 120.597 120.400 -0.078 0.000 2.063 138 K HA -0.208 4.122 4.320 0.016 0.000 0.208 138 K C 2.012 178.560 176.600 -0.087 0.000 1.048 138 K CA 1.707 57.956 56.287 -0.064 0.000 0.928 138 K CB -0.006 32.477 32.500 -0.028 0.000 0.713 138 K HN 0.205 nan 8.250 nan 0.000 0.442 139 Q N -0.963 118.765 119.800 -0.119 0.000 2.472 139 Q HA 0.028 4.378 4.340 0.016 0.000 0.208 139 Q C 0.576 176.497 176.000 -0.132 0.000 0.958 139 Q CA 0.616 56.346 55.803 -0.120 0.000 0.932 139 Q CB 0.512 29.169 28.738 -0.136 0.000 1.007 139 Q HN 0.683 nan 8.270 nan 0.000 0.508 140 G N 0.212 108.909 108.800 -0.171 0.000 2.132 140 G HA2 -0.234 3.736 3.960 0.016 0.000 0.228 140 G HA3 -0.234 3.736 3.960 0.016 0.000 0.228 140 G C 0.479 175.273 174.900 -0.178 0.000 1.000 140 G CA 0.293 45.310 45.100 -0.138 0.000 0.693 140 G HN 0.331 nan 8.290 nan 0.000 0.515 141 V N -0.737 118.981 119.914 -0.328 0.000 3.212 141 V HA 0.517 4.646 4.120 0.016 0.000 0.244 141 V C 0.514 176.465 176.094 -0.239 0.000 1.151 141 V CA 0.705 62.835 62.300 -0.284 0.000 1.119 141 V CB -0.038 31.558 31.823 -0.380 0.000 0.838 141 V HN 0.223 nan 8.190 nan 0.000 0.470 142 F N 0.964 120.699 119.950 -0.359 0.000 2.450 142 F HA 0.641 5.179 4.527 0.017 0.000 0.332 142 F C 0.118 175.461 175.800 -0.762 0.000 1.093 142 F CA -1.495 56.336 58.000 -0.282 0.000 1.003 142 F CB 0.838 39.884 39.000 0.077 0.000 1.151 142 F HN 0.077 nan 8.300 nan 0.000 0.474 143 H N 4.074 123.203 119.070 0.098 0.000 2.840 143 H HA 0.507 5.073 4.556 0.016 0.000 0.340 143 H C -1.236 174.083 175.328 -0.015 0.000 1.004 143 H CA -0.625 55.346 56.048 -0.129 0.000 1.288 143 H CB 1.947 31.694 29.762 -0.024 0.000 1.607 143 H HN 0.598 nan 8.280 nan 0.000 0.522 144 F N -0.085 119.954 119.950 0.149 0.000 2.678 144 F HA 0.242 4.780 4.527 0.018 0.000 0.308 144 F C 0.271 176.126 175.800 0.092 0.000 1.118 144 F CA -1.321 56.732 58.000 0.089 0.000 0.959 144 F CB 0.562 39.558 39.000 -0.006 0.000 1.305 144 F HN 0.269 nan 8.300 nan 0.000 0.443 145 F N 0.014 120.107 119.950 0.238 0.000 2.325 145 F HA 0.342 4.878 4.527 0.015 0.000 0.299 145 F C 0.543 176.464 175.800 0.202 0.000 1.090 145 F CA 0.684 58.761 58.000 0.129 0.000 1.392 145 F CB -0.476 38.533 39.000 0.015 0.000 1.053 145 F HN 0.556 nan 8.300 nan 0.000 0.521 146 S N -0.521 114.958 115.700 -0.368 0.000 2.562 146 S HA 0.368 4.848 4.470 0.016 0.000 0.274 146 S C 0.187 174.691 174.600 -0.160 0.000 1.160 146 S CA -0.740 57.325 58.200 -0.225 0.000 0.933 146 S CB 0.827 63.803 63.200 -0.374 0.000 1.100 146 S HN 0.274 nan 8.310 nan 0.000 0.468 147 I N 4.647 125.205 120.570 -0.020 0.000 2.226 147 I HA -0.059 4.121 4.170 0.016 0.000 0.245 147 I C 1.679 177.652 176.117 -0.240 0.000 1.100 147 I CA 1.908 63.067 61.300 -0.234 0.000 1.374 147 I CB -0.271 37.714 38.000 -0.024 0.000 1.057 147 I HN 0.755 nan 8.210 nan 0.000 0.413 148 N N -0.095 118.523 118.700 -0.136 0.000 2.244 148 N HA -0.158 4.592 4.740 0.016 0.000 0.183 148 N C 1.859 177.274 175.510 -0.159 0.000 1.016 148 N CA 1.272 54.235 53.050 -0.144 0.000 0.866 148 N CB -0.555 37.839 38.487 -0.155 0.000 0.980 148 N HN 0.563 nan 8.380 nan 0.000 0.430 149 H N 0.192 119.153 119.070 -0.181 0.000 2.395 149 H HA 0.039 4.606 4.556 0.018 0.000 0.299 149 H C 1.471 176.780 175.328 -0.031 0.000 1.070 149 H CA 1.321 57.302 56.048 -0.112 0.000 1.356 149 H CB 0.037 29.596 29.762 -0.339 0.000 1.401 149 H HN 0.209 nan 8.280 nan 0.000 0.524 150 T N 1.349 115.851 114.554 -0.086 0.000 2.777 150 T HA -0.065 4.295 4.350 0.016 0.000 0.266 150 T C 2.349 177.062 174.700 0.022 0.000 1.040 150 T CA 0.745 62.813 62.100 -0.053 0.000 1.141 150 T CB -0.209 68.372 68.868 -0.477 0.000 0.868 150 T HN 0.196 nan 8.240 nan 0.000 0.444 151 I N 0.617 121.128 120.570 -0.098 0.000 2.118 151 I HA -0.266 3.914 4.170 0.016 0.000 0.241 151 I C 2.538 178.691 176.117 0.060 0.000 1.070 151 I CA 1.832 63.096 61.300 -0.059 0.000 1.327 151 I CB -0.404 37.547 38.000 -0.081 0.000 1.034 151 I HN 0.305 nan 8.210 nan 0.000 0.405 152 H N -0.291 118.804 119.070 0.041 0.000 2.353 152 H HA -0.283 4.283 4.556 0.016 0.000 0.300 152 H C 1.910 177.358 175.328 0.199 0.000 1.090 152 H CA 2.109 58.220 56.048 0.105 0.000 1.327 152 H CB -0.327 29.473 29.762 0.064 0.000 1.383 152 H HN 0.460 nan 8.280 nan 0.000 0.508 153 W N 1.112 122.417 121.300 0.007 0.000 2.317 153 W HA -0.222 4.447 4.660 0.014 0.000 0.318 153 W C 1.962 178.448 176.519 -0.056 0.000 1.227 153 W CA 2.364 59.699 57.345 -0.017 0.000 1.269 153 W CB -0.724 28.760 29.460 0.039 0.000 1.155 153 W HN 0.279 nan 8.180 nan 0.000 0.484 154 I N -0.009 120.402 120.570 -0.264 0.000 2.252 154 I HA -0.318 3.862 4.170 0.016 0.000 0.245 154 I C 2.342 178.365 176.117 -0.157 0.000 1.102 154 I CA 1.803 62.833 61.300 -0.450 0.000 1.385 154 I CB -1.071 36.751 38.000 -0.297 0.000 1.064 154 I HN -0.052 nan 8.210 nan 0.000 0.414 155 T N 0.377 114.945 114.554 0.023 0.000 2.720 155 T HA -0.202 4.158 4.350 0.016 0.000 0.268 155 T C 2.103 176.872 174.700 0.115 0.000 1.037 155 T CA 1.994 64.231 62.100 0.229 0.000 1.144 155 T CB -0.355 68.653 68.868 0.234 0.000 0.864 155 T HN 0.558 nan 8.240 nan 0.000 0.444 156 S N 2.152 117.813 115.700 -0.064 0.000 2.368 156 S HA -0.068 4.412 4.470 0.016 0.000 0.224 156 S C 2.238 176.744 174.600 -0.158 0.000 1.029 156 S CA 1.192 59.320 58.200 -0.121 0.000 0.988 156 S CB -0.808 62.264 63.200 -0.214 0.000 0.838 156 S HN 0.750 nan 8.310 nan 0.000 0.462 157 I N -0.632 119.802 120.570 -0.227 0.000 2.480 157 I HA 0.099 4.279 4.170 0.016 0.000 0.251 157 I C 2.136 178.179 176.117 -0.124 0.000 1.124 157 I CA 0.676 61.845 61.300 -0.218 0.000 1.444 157 I CB -0.591 37.175 38.000 -0.390 0.000 1.098 157 I HN 0.151 nan 8.210 nan 0.000 0.428 158 V N 2.014 121.857 119.914 -0.118 0.000 2.548 158 V HA -0.111 4.019 4.120 0.016 0.000 0.249 158 V C 2.375 178.561 176.094 0.154 0.000 1.055 158 V CA 1.494 63.753 62.300 -0.069 0.000 1.065 158 V CB -0.302 31.566 31.823 0.075 0.000 0.681 158 V HN 0.438 nan 8.190 nan 0.000 0.462 159 L N -1.532 119.787 121.223 0.159 0.000 2.567 159 L HA 0.181 4.531 4.340 0.016 0.000 0.225 159 L C 0.852 177.819 176.870 0.161 0.000 1.119 159 L CA 0.024 54.950 54.840 0.144 0.000 0.871 159 L CB -0.176 41.909 42.059 0.044 0.000 1.036 159 L HN 0.268 nan 8.230 nan 0.000 0.459 160 F N 4.056 124.045 119.950 0.065 0.000 2.533 160 F HA 0.125 4.660 4.527 0.013 0.000 0.378 160 F C -1.011 174.843 175.800 0.090 0.000 1.070 160 F CA -1.796 56.212 58.000 0.014 0.000 1.172 160 F CB 0.808 39.803 39.000 -0.008 0.000 1.085 160 F HN -0.126 nan 8.300 nan 0.000 0.552 161 P HA -0.164 nan 4.420 nan 0.000 0.225 161 P C 0.211 177.185 177.300 -0.544 0.000 1.148 161 P CA 1.432 64.252 63.100 -0.467 0.000 0.779 161 P CB 0.128 31.564 31.700 -0.441 0.000 0.780 162 K N -0.714 119.234 120.400 -0.753 0.000 2.399 162 K HA 0.116 4.446 4.320 0.016 0.000 0.204 162 K C 1.454 178.062 176.600 0.013 0.000 1.023 162 K CA -0.215 55.849 56.287 -0.373 0.000 1.127 162 K CB -0.238 32.080 32.500 -0.303 0.000 0.856 162 K HN 0.087 nan 8.250 nan 0.000 0.514 163 F N 2.134 122.196 119.950 0.186 0.000 2.192 163 F HA -0.217 4.319 4.527 0.015 0.000 0.301 163 F C 1.688 177.622 175.800 0.223 0.000 1.079 163 F CA 1.201 59.393 58.000 0.321 0.000 1.303 163 F CB -0.569 38.591 39.000 0.266 0.000 1.024 163 F HN -0.118 nan 8.300 nan 0.000 0.494 164 K N 0.919 121.164 120.400 -0.258 0.000 2.362 164 K HA -0.095 4.235 4.320 0.016 0.000 0.200 164 K C 1.628 178.249 176.600 0.034 0.000 1.046 164 K CA 1.357 57.584 56.287 -0.100 0.000 0.952 164 K CB -0.475 31.827 32.500 -0.330 0.000 0.753 164 K HN 0.353 nan 8.250 nan 0.000 0.466 165 K N -0.202 120.236 120.400 0.063 0.000 2.365 165 K HA -0.016 4.314 4.320 0.016 0.000 0.197 165 K C 1.491 178.208 176.600 0.195 0.000 1.042 165 K CA 0.666 57.011 56.287 0.097 0.000 0.987 165 K CB -0.031 32.515 32.500 0.076 0.000 0.779 165 K HN 0.139 nan 8.250 nan 0.000 0.484 166 F N 0.623 120.649 119.950 0.126 0.000 2.505 166 F HA 0.313 4.852 4.527 0.019 0.000 0.289 166 F C 0.392 176.265 175.800 0.122 0.000 1.101 166 F CA 0.114 58.189 58.000 0.124 0.000 1.446 166 F CB 0.731 39.818 39.000 0.145 0.000 1.123 166 F HN -0.237 nan 8.300 nan 0.000 0.564 167 I N 0.089 120.717 120.570 0.098 0.000 2.743 167 I HA 0.185 4.365 4.170 0.016 0.000 0.292 167 I C -1.369 174.849 176.117 0.168 0.000 1.343 167 I CA -0.951 60.351 61.300 0.003 0.000 1.038 167 I CB 1.064 39.068 38.000 0.005 0.000 1.311 167 I HN -0.267 nan 8.210 nan 0.000 0.426 168 D N 4.362 124.813 120.400 0.084 0.000 2.449 168 D HA 0.095 4.745 4.640 0.016 0.000 0.236 168 D C 1.049 177.454 176.300 0.174 0.000 1.149 168 D CA 0.297 54.368 54.000 0.119 0.000 0.878 168 D CB 1.472 42.305 40.800 0.055 0.000 1.198 168 D HN 0.467 nan 8.370 nan 0.000 0.446 169 S N 1.265 117.108 115.700 0.239 0.000 2.353 169 S HA -0.219 4.261 4.470 0.016 0.000 0.222 169 S C 1.933 176.579 174.600 0.076 0.000 1.035 169 S CA 1.392 59.727 58.200 0.224 0.000 1.025 169 S CB -0.148 63.214 63.200 0.270 0.000 0.902 169 S HN 0.645 nan 8.310 nan 0.000 0.440 170 A N 1.769 124.628 122.820 0.064 0.000 1.972 170 A HA -0.165 4.164 4.320 0.016 0.000 0.219 170 A C 1.761 179.359 177.584 0.023 0.000 1.169 170 A CA 1.746 53.803 52.037 0.034 0.000 0.635 170 A CB -0.580 18.439 19.000 0.031 0.000 0.810 170 A HN 0.385 nan 8.150 nan 0.000 0.446 171 D N -0.569 119.847 120.400 0.027 0.000 2.149 171 D HA -0.083 4.567 4.640 0.016 0.000 0.201 171 D C 1.834 178.140 176.300 0.011 0.000 0.972 171 D CA 0.947 54.958 54.000 0.019 0.000 0.835 171 D CB -0.379 40.428 40.800 0.012 0.000 0.966 171 D HN 0.343 nan 8.370 nan 0.000 0.476 172 L N 0.904 122.124 121.223 -0.005 0.000 2.017 172 L HA -0.149 4.201 4.340 0.016 0.000 0.208 172 L C 2.241 179.068 176.870 -0.072 0.000 1.073 172 L CA 1.359 56.164 54.840 -0.058 0.000 0.745 172 L CB -0.601 41.347 42.059 -0.185 0.000 0.894 172 L HN -0.139 nan 8.230 nan 0.000 0.432 173 V N -0.894 118.984 119.914 -0.060 0.000 2.255 173 V HA -0.319 3.811 4.120 0.016 0.000 0.247 173 V C 2.607 178.698 176.094 -0.006 0.000 1.051 173 V CA 2.029 64.304 62.300 -0.042 0.000 1.018 173 V CB -0.936 30.873 31.823 -0.024 0.000 0.641 173 V HN 0.514 nan 8.190 nan 0.000 0.445 174 S N -0.696 115.012 115.700 0.013 0.000 2.370 174 S HA -0.210 4.270 4.470 0.016 0.000 0.226 174 S C 2.086 176.718 174.600 0.054 0.000 1.033 174 S CA 1.605 59.827 58.200 0.036 0.000 1.011 174 S CB -0.330 62.891 63.200 0.035 0.000 0.852 174 S HN 0.519 nan 8.310 nan 0.000 0.457 175 R N 0.327 120.859 120.500 0.054 0.000 2.115 175 R HA 0.096 4.446 4.340 0.016 0.000 0.226 175 R C 2.206 178.592 176.300 0.144 0.000 1.100 175 R CA 0.969 57.126 56.100 0.094 0.000 0.980 175 R CB -0.433 29.925 30.300 0.096 0.000 0.875 175 R HN 0.406 nan 8.270 nan 0.000 0.445 176 I N 0.788 121.411 120.570 0.088 0.000 2.179 176 I HA -0.292 3.888 4.170 0.016 0.000 0.242 176 I C 2.273 178.473 176.117 0.138 0.000 1.088 176 I CA 1.445 62.813 61.300 0.114 0.000 1.357 176 I CB -0.210 37.715 38.000 -0.125 0.000 1.051 176 I HN 0.107 nan 8.210 nan 0.000 0.409 177 I N -0.096 120.510 120.570 0.060 0.000 2.226 177 I HA -0.276 3.903 4.170 0.016 0.000 0.245 177 I C 2.651 178.841 176.117 0.122 0.000 1.100 177 I CA 1.186 62.520 61.300 0.056 0.000 1.374 177 I CB -0.382 37.667 38.000 0.082 0.000 1.057 177 I HN 0.137 nan 8.210 nan 0.000 0.413 178 S N 0.785 116.561 115.700 0.125 0.000 2.370 178 S HA -0.221 4.259 4.470 0.016 0.000 0.226 178 S C 2.249 176.933 174.600 0.139 0.000 1.033 178 S CA 1.516 59.793 58.200 0.128 0.000 1.011 178 S CB -0.394 62.870 63.200 0.106 0.000 0.852 178 S HN 0.563 nan 8.310 nan 0.000 0.457 179 A N 0.862 123.777 122.820 0.159 0.000 1.972 179 A HA 0.004 4.334 4.320 0.016 0.000 0.219 179 A C 2.028 179.684 177.584 0.120 0.000 1.169 179 A CA 1.114 53.228 52.037 0.128 0.000 0.635 179 A CB -0.537 18.560 19.000 0.161 0.000 0.810 179 A HN 0.487 nan 8.150 nan 0.000 0.446 180 L N -0.621 120.694 121.223 0.153 0.000 2.209 180 L HA -0.049 4.301 4.340 0.016 0.000 0.207 180 L C 2.575 179.643 176.870 0.329 0.000 1.094 180 L CA 1.475 56.424 54.840 0.182 0.000 0.790 180 L CB -0.385 41.632 42.059 -0.070 0.000 0.932 180 L HN 0.563 nan 8.230 nan 0.000 0.447 181 T N -4.880 109.860 114.554 0.311 0.000 3.081 181 T HA -0.010 4.350 4.350 0.016 0.000 0.250 181 T C 0.621 175.485 174.700 0.274 0.000 1.100 181 T CA -0.301 62.013 62.100 0.357 0.000 1.038 181 T CB -0.271 68.769 68.868 0.287 0.000 0.962 181 T HN -0.015 nan 8.240 nan 0.000 0.516 182 D N 2.307 122.822 120.400 0.192 0.000 2.363 182 D HA 0.180 4.830 4.640 0.016 0.000 0.263 182 D C 0.321 176.628 176.300 0.012 0.000 1.258 182 D CA 0.057 54.112 54.000 0.092 0.000 0.907 182 D CB 0.612 41.452 40.800 0.065 0.000 1.107 182 D HN 0.271 nan 8.370 nan 0.000 0.495 183 K N 0.000 120.336 120.400 -0.106 0.000 2.780 183 K HA 0.000 4.330 4.320 0.016 0.000 0.191 183 K CA 0.000 56.063 56.287 -0.373 0.000 0.838 183 K CB 0.000 32.331 32.500 -0.281 0.000 1.064 183 K HN 0.000 nan 8.250 nan 0.000 0.543