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 3nwp_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXIKETVFKS FDTPSALEQQ LASKIASQLQ EAVDARGKAS LVVSGGSTPL DATA SEQUENCE KLFQLLSXKS IDWSDVYITL ADERWVEADA DASNERLVRE HLLQNRASNA DATA SEQUENCE KFRGLKNXFS TAEAGADXAA ESLSNFPRPF DVVVLGXGND GHTCSWFPCS DATA SEQUENCE AELENALTTQ ALCVATNPTT APHGRITLSK SAILNSRQIY LHLVGEQKLS DATA SEQUENCE VYRQALESDD VHAXPIRAVL AQRKTPVDVF WSA 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.965 3.960 0.008 0.000 0.244 0 G C 0.000 174.891 174.900 -0.014 0.000 0.946 0 G CA 0.000 45.095 45.100 -0.008 0.000 0.502 3 K N 2.475 122.861 120.400 -0.023 0.000 2.348 3 K HA 0.163 4.487 4.320 0.008 0.000 0.194 3 K C 0.527 177.124 176.600 -0.004 0.000 1.052 3 K CA 0.217 56.490 56.287 -0.022 0.000 1.004 3 K CB 0.808 33.297 32.500 -0.018 0.000 0.873 3 K HN 0.475 nan 8.250 nan 0.000 0.523 4 E N 2.286 122.493 120.200 0.011 0.000 2.115 4 E HA 0.070 4.425 4.350 0.008 0.000 0.282 4 E C -0.969 175.664 176.600 0.054 0.000 0.987 4 E CA -0.252 56.166 56.400 0.030 0.000 0.797 4 E CB 0.868 30.585 29.700 0.030 0.000 1.086 4 E HN 0.064 nan 8.360 nan 0.000 0.397 5 T N -0.146 114.453 114.554 0.075 0.000 2.896 5 T HA 0.544 4.899 4.350 0.008 0.000 0.297 5 T C -0.887 173.894 174.700 0.135 0.000 1.108 5 T CA -0.810 61.370 62.100 0.132 0.000 1.004 5 T CB 1.601 70.573 68.868 0.174 0.000 1.159 5 T HN 0.107 nan 8.240 nan 0.000 0.499 6 V N 2.552 122.569 119.914 0.171 0.000 2.409 6 V HA 0.642 4.767 4.120 0.008 0.000 0.290 6 V C -1.336 174.877 176.094 0.199 0.000 1.017 6 V CA -0.739 61.650 62.300 0.149 0.000 0.841 6 V CB 0.869 32.756 31.823 0.107 0.000 1.003 6 V HN 0.915 nan 8.190 nan 0.000 0.426 7 F N 5.124 125.077 119.950 0.004 0.000 2.507 7 F HA 0.643 5.175 4.527 0.008 0.000 0.328 7 F C -0.187 175.543 175.800 -0.116 0.000 1.136 7 F CA -0.552 57.426 58.000 -0.036 0.000 0.930 7 F CB 1.600 40.596 39.000 -0.007 0.000 1.166 7 F HN 0.306 nan 8.300 nan 0.000 0.436 8 K N 4.922 124.845 120.400 -0.795 0.000 2.450 8 K HA 0.457 4.782 4.320 0.008 0.000 0.257 8 K C -0.855 175.170 176.600 -0.958 0.000 0.953 8 K CA -0.735 55.061 56.287 -0.818 0.000 0.844 8 K CB 1.826 33.785 32.500 -0.902 0.000 1.103 8 K HN 0.659 nan 8.250 nan 0.000 0.429 9 S N 2.109 117.333 115.700 -0.793 0.000 2.638 9 S HA 0.721 5.196 4.470 0.008 0.000 0.298 9 S C -0.515 173.616 174.600 -0.781 0.000 1.111 9 S CA -0.670 57.292 58.200 -0.396 0.000 1.027 9 S CB 0.699 63.996 63.200 0.161 0.000 1.064 9 S HN 0.357 nan 8.310 nan 0.000 0.525 10 F N 0.267 120.169 119.950 -0.080 0.000 2.613 10 F HA 0.351 4.883 4.527 0.008 0.000 0.314 10 F C 0.880 176.619 175.800 -0.102 0.000 1.075 10 F CA -1.018 56.924 58.000 -0.096 0.000 0.945 10 F CB 1.612 40.542 39.000 -0.116 0.000 1.310 10 F HN 0.703 nan 8.300 nan 0.000 0.467 11 D N -0.951 119.513 120.400 0.106 0.000 2.347 11 D HA 0.020 4.665 4.640 0.008 0.000 0.215 11 D C 0.276 176.571 176.300 -0.009 0.000 0.976 11 D CA 0.844 54.862 54.000 0.029 0.000 0.884 11 D CB -0.168 40.649 40.800 0.029 0.000 0.915 11 D HN 0.546 nan 8.370 nan 0.000 0.526 12 T N -5.431 109.122 114.554 -0.002 0.000 2.821 12 T HA 0.398 4.753 4.350 0.008 0.000 0.306 12 T C -2.589 172.057 174.700 -0.090 0.000 1.313 12 T CA -1.472 60.592 62.100 -0.061 0.000 1.012 12 T CB 2.021 70.861 68.868 -0.046 0.000 1.298 12 T HN -0.425 nan 8.240 nan 0.000 0.502 13 P HA -0.066 nan 4.420 nan 0.000 0.216 13 P C 1.616 178.834 177.300 -0.138 0.000 1.150 13 P CA 1.175 64.200 63.100 -0.125 0.000 0.837 13 P CB -0.054 31.582 31.700 -0.106 0.000 0.786 14 S N -0.474 115.159 115.700 -0.111 0.000 2.383 14 S HA -0.091 4.384 4.470 0.008 0.000 0.227 14 S C 2.062 176.576 174.600 -0.143 0.000 1.026 14 S CA 1.233 59.365 58.200 -0.113 0.000 0.981 14 S CB -1.018 62.136 63.200 -0.076 0.000 0.818 14 S HN 0.149 nan 8.310 nan 0.000 0.472 15 A N 1.754 124.501 122.820 -0.122 0.000 1.898 15 A HA 0.020 4.344 4.320 0.008 0.000 0.216 15 A C 2.096 179.412 177.584 -0.447 0.000 1.181 15 A CA 1.155 53.116 52.037 -0.126 0.000 0.620 15 A CB -0.771 18.261 19.000 0.054 0.000 0.819 15 A HN 0.466 nan 8.150 nan 0.000 0.442 16 L N -0.324 120.519 121.223 -0.633 0.000 1.989 16 L HA -0.259 4.086 4.340 0.008 0.000 0.211 16 L C 2.438 178.894 176.870 -0.691 0.000 1.071 16 L CA 2.444 56.596 54.840 -1.146 0.000 0.749 16 L CB -0.433 41.291 42.059 -0.559 0.000 0.890 16 L HN 0.502 nan 8.230 nan 0.000 0.431 17 E N -0.651 119.289 120.200 -0.434 0.000 2.153 17 E HA -0.271 4.084 4.350 0.008 0.000 0.194 17 E C 2.212 178.644 176.600 -0.281 0.000 0.988 17 E CA 1.450 57.642 56.400 -0.347 0.000 0.811 17 E CB -0.061 29.508 29.700 -0.219 0.000 0.746 17 E HN 0.644 nan 8.360 nan 0.000 0.466 18 Q N 0.190 119.848 119.800 -0.237 0.000 2.079 18 Q HA -0.230 4.115 4.340 0.008 0.000 0.200 18 Q C 2.210 178.125 176.000 -0.141 0.000 0.974 18 Q CA 1.317 57.027 55.803 -0.155 0.000 0.840 18 Q CB -0.107 28.568 28.738 -0.105 0.000 0.898 18 Q HN 0.140 nan 8.270 nan 0.000 0.430 19 Q N 0.838 120.531 119.800 -0.178 0.000 2.079 19 Q HA -0.137 4.208 4.340 0.008 0.000 0.200 19 Q C 1.835 177.783 176.000 -0.086 0.000 0.974 19 Q CA 0.966 56.746 55.803 -0.037 0.000 0.840 19 Q CB -0.181 28.625 28.738 0.114 0.000 0.898 19 Q HN 0.289 nan 8.270 nan 0.000 0.430 20 L N 0.029 121.075 121.223 -0.296 0.000 2.056 20 L HA 0.079 4.424 4.340 0.008 0.000 0.207 20 L C 2.059 178.643 176.870 -0.477 0.000 1.078 20 L CA 2.121 56.557 54.840 -0.673 0.000 0.749 20 L CB -1.136 40.326 42.059 -0.996 0.000 0.901 20 L HN 0.241 nan 8.230 nan 0.000 0.433 21 A N -1.628 121.013 122.820 -0.298 0.000 1.933 21 A HA -0.231 4.094 4.320 0.008 0.000 0.218 21 A C 2.533 180.051 177.584 -0.110 0.000 1.175 21 A CA 1.949 53.889 52.037 -0.162 0.000 0.628 21 A CB -1.096 17.853 19.000 -0.085 0.000 0.814 21 A HN 0.526 nan 8.150 nan 0.000 0.444 22 S N -0.679 114.962 115.700 -0.099 0.000 2.356 22 S HA -0.165 4.309 4.470 0.008 0.000 0.223 22 S C 2.120 176.687 174.600 -0.054 0.000 1.032 22 S CA 1.580 59.749 58.200 -0.053 0.000 1.005 22 S CB -0.259 62.926 63.200 -0.024 0.000 0.867 22 S HN 0.479 nan 8.310 nan 0.000 0.449 23 K N 1.070 121.422 120.400 -0.081 0.000 2.026 23 K HA 0.009 4.334 4.320 0.008 0.000 0.208 23 K C 2.073 178.642 176.600 -0.053 0.000 1.048 23 K CA 1.307 57.571 56.287 -0.038 0.000 0.929 23 K CB -0.824 31.663 32.500 -0.023 0.000 0.713 23 K HN 0.492 nan 8.250 nan 0.000 0.439 24 I N 1.044 121.507 120.570 -0.178 0.000 2.179 24 I HA -0.273 3.902 4.170 0.008 0.000 0.242 24 I C 2.493 178.583 176.117 -0.045 0.000 1.088 24 I CA 1.288 62.538 61.300 -0.084 0.000 1.357 24 I CB -0.426 37.497 38.000 -0.129 0.000 1.051 24 I HN 0.058 nan 8.210 nan 0.000 0.409 25 A N -0.258 122.521 122.820 -0.067 0.000 1.902 25 A HA -0.242 4.083 4.320 0.008 0.000 0.217 25 A C 2.489 180.000 177.584 -0.121 0.000 1.181 25 A CA 2.180 54.142 52.037 -0.124 0.000 0.623 25 A CB -0.836 18.116 19.000 -0.081 0.000 0.818 25 A HN 0.410 nan 8.150 nan 0.000 0.443 26 S N -0.718 114.945 115.700 -0.061 0.000 2.359 26 S HA -0.259 4.216 4.470 0.008 0.000 0.224 26 S C 2.167 176.751 174.600 -0.027 0.000 1.035 26 S CA 1.890 60.067 58.200 -0.038 0.000 1.018 26 S CB -0.377 62.821 63.200 -0.003 0.000 0.876 26 S HN 0.684 nan 8.310 nan 0.000 0.448 27 Q N 0.073 119.875 119.800 0.004 0.000 2.119 27 Q HA 0.036 4.381 4.340 0.008 0.000 0.201 27 Q C 2.314 178.310 176.000 -0.006 0.000 0.972 27 Q CA 1.331 57.151 55.803 0.028 0.000 0.847 27 Q CB -0.233 28.559 28.738 0.091 0.000 0.903 27 Q HN 0.528 nan 8.270 nan 0.000 0.433 28 L N 0.206 121.398 121.223 -0.051 0.000 2.017 28 L HA -0.236 4.109 4.340 0.008 0.000 0.208 28 L C 2.559 179.350 176.870 -0.131 0.000 1.073 28 L CA 1.135 55.913 54.840 -0.103 0.000 0.745 28 L CB -0.338 41.597 42.059 -0.207 0.000 0.894 28 L HN 0.228 nan 8.230 nan 0.000 0.432 29 Q N 0.535 120.240 119.800 -0.157 0.000 2.119 29 Q HA -0.208 4.137 4.340 0.008 0.000 0.201 29 Q C 1.957 177.912 176.000 -0.075 0.000 0.972 29 Q CA 1.605 57.325 55.803 -0.137 0.000 0.847 29 Q CB -0.014 28.640 28.738 -0.139 0.000 0.903 29 Q HN 0.432 nan 8.270 nan 0.000 0.433 30 E N -0.581 119.589 120.200 -0.049 0.000 2.110 30 E HA -0.166 4.188 4.350 0.008 0.000 0.193 30 E C 1.826 178.416 176.600 -0.018 0.000 0.988 30 E CA 0.951 57.336 56.400 -0.024 0.000 0.804 30 E CB -0.203 29.493 29.700 -0.007 0.000 0.745 30 E HN 0.488 nan 8.360 nan 0.000 0.458 31 A N 0.757 123.567 122.820 -0.016 0.000 1.902 31 A HA -0.150 4.175 4.320 0.008 0.000 0.217 31 A C 2.482 180.059 177.584 -0.013 0.000 1.181 31 A CA 1.170 53.203 52.037 -0.006 0.000 0.623 31 A CB -0.661 18.345 19.000 0.010 0.000 0.818 31 A HN 0.123 nan 8.150 nan 0.000 0.443 32 V N 0.789 120.685 119.914 -0.029 0.000 2.332 32 V HA -0.265 3.860 4.120 0.008 0.000 0.248 32 V C 2.159 178.240 176.094 -0.022 0.000 1.055 32 V CA 2.353 64.636 62.300 -0.028 0.000 1.038 32 V CB -0.845 30.947 31.823 -0.053 0.000 0.651 32 V HN 0.504 nan 8.190 nan 0.000 0.450 33 D N 0.352 120.736 120.400 -0.027 0.000 2.117 33 D HA -0.102 4.543 4.640 0.008 0.000 0.197 33 D C 2.181 178.474 176.300 -0.012 0.000 0.987 33 D CA 1.671 55.659 54.000 -0.020 0.000 0.829 33 D CB -0.267 40.521 40.800 -0.021 0.000 0.961 33 D HN 0.466 nan 8.370 nan 0.000 0.460 34 A N 0.210 123.024 122.820 -0.010 0.000 1.930 34 A HA -0.013 4.312 4.320 0.008 0.000 0.215 34 A C 1.982 179.562 177.584 -0.006 0.000 1.176 34 A CA 0.977 53.011 52.037 -0.006 0.000 0.632 34 A CB 0.030 19.028 19.000 -0.003 0.000 0.819 34 A HN 0.100 nan 8.150 nan 0.000 0.445 35 R N -2.851 117.645 120.500 -0.007 0.000 2.531 35 R HA 0.282 4.626 4.340 0.008 0.000 0.316 35 R C 1.106 177.402 176.300 -0.007 0.000 0.955 35 R CA 0.559 56.653 56.100 -0.009 0.000 1.120 35 R CB 0.728 31.021 30.300 -0.012 0.000 1.361 35 R HN 0.631 nan 8.270 nan 0.000 0.534 36 G N 2.281 111.080 108.800 -0.002 0.000 2.225 36 G HA2 -0.338 3.627 3.960 0.008 0.000 0.254 36 G HA3 -0.338 3.627 3.960 0.008 0.000 0.254 36 G C 0.000 174.916 174.900 0.026 0.000 0.988 36 G CA 0.880 45.984 45.100 0.007 0.000 0.625 36 G HN 0.373 nan 8.290 nan 0.000 0.527 37 K N -1.160 119.255 120.400 0.025 0.000 2.555 37 K HA 0.854 5.179 4.320 0.008 0.000 0.279 37 K C -0.794 175.831 176.600 0.042 0.000 0.986 37 K CA -0.487 55.842 56.287 0.068 0.000 0.880 37 K CB 1.696 34.251 32.500 0.092 0.000 1.474 37 K HN 1.353 nan 8.250 nan 0.000 0.433 38 A N 0.532 123.402 122.820 0.083 0.000 2.515 38 A HA 0.749 5.074 4.320 0.008 0.000 0.296 38 A C -1.184 176.457 177.584 0.095 0.000 1.094 38 A CA -0.658 51.414 52.037 0.058 0.000 0.718 38 A CB 1.812 20.823 19.000 0.018 0.000 1.307 38 A HN 0.873 nan 8.150 nan 0.000 0.408 39 S N 0.110 115.877 115.700 0.111 0.000 2.526 39 S HA 0.770 5.245 4.470 0.008 0.000 0.293 39 S C -1.141 173.608 174.600 0.248 0.000 1.092 39 S CA -0.617 57.687 58.200 0.173 0.000 0.980 39 S CB 1.486 64.830 63.200 0.239 0.000 1.048 39 S HN 1.632 nan 8.310 nan 0.000 0.483 40 L N 2.420 123.805 121.223 0.269 0.000 2.385 40 L HA 0.788 5.133 4.340 0.008 0.000 0.273 40 L C -1.503 175.449 176.870 0.137 0.000 0.990 40 L CA -0.563 54.399 54.840 0.203 0.000 0.821 40 L CB 1.958 44.151 42.059 0.223 0.000 1.279 40 L HN 0.674 nan 8.230 nan 0.000 0.412 41 V N 5.437 125.340 119.914 -0.019 0.000 2.459 41 V HA 0.714 4.838 4.120 0.008 0.000 0.295 41 V C -0.285 175.810 176.094 0.001 0.000 1.029 41 V CA -0.470 61.751 62.300 -0.132 0.000 0.874 41 V CB 1.786 33.354 31.823 -0.425 0.000 0.985 41 V HN 0.688 nan 8.190 nan 0.000 0.438 42 V N 1.980 121.923 119.914 0.049 0.000 2.960 42 V HA 0.846 4.971 4.120 0.008 0.000 0.315 42 V C -0.141 176.037 176.094 0.139 0.000 1.087 42 V CA -0.412 61.974 62.300 0.144 0.000 0.982 42 V CB 2.095 34.039 31.823 0.202 0.000 1.039 42 V HN 0.702 nan 8.190 nan 0.000 0.437 43 S N 1.070 116.872 115.700 0.169 0.000 2.681 43 S HA 0.868 5.343 4.470 0.008 0.000 0.299 43 S C 0.419 175.113 174.600 0.156 0.000 1.113 43 S CA 0.049 58.313 58.200 0.106 0.000 1.013 43 S CB 1.632 64.839 63.200 0.012 0.000 1.076 43 S HN 1.385 nan 8.310 nan 0.000 0.534 44 G N -0.444 108.414 108.800 0.097 0.000 2.641 44 G HA2 0.709 4.674 3.960 0.008 0.000 0.239 44 G HA3 0.709 4.674 3.960 0.008 0.000 0.239 44 G C 0.334 175.231 174.900 -0.004 0.000 1.402 44 G CA -0.200 44.953 45.100 0.088 0.000 1.046 44 G HN 1.362 nan 8.290 nan 0.000 0.565 45 G N -1.914 106.888 108.800 0.002 0.000 2.728 45 G HA2 0.011 3.976 3.960 0.008 0.000 0.294 45 G HA3 0.011 3.976 3.960 0.008 0.000 0.294 45 G C 0.869 175.700 174.900 -0.114 0.000 1.342 45 G CA 0.421 45.498 45.100 -0.038 0.000 0.866 45 G HN 1.265 nan 8.290 nan 0.000 0.534 46 S N -0.678 114.948 115.700 -0.124 0.000 2.470 46 S HA 0.038 4.513 4.470 0.008 0.000 0.225 46 S C 2.446 176.898 174.600 -0.247 0.000 1.006 46 S CA 1.721 59.818 58.200 -0.172 0.000 0.934 46 S CB -0.097 63.032 63.200 -0.119 0.000 0.778 46 S HN 0.868 nan 8.310 nan 0.000 0.517 47 T N 3.176 117.568 114.554 -0.271 0.000 2.684 47 T HA -0.060 4.295 4.350 0.008 0.000 0.267 47 T C -0.802 173.624 174.700 -0.457 0.000 1.036 47 T CA 1.345 63.218 62.100 -0.380 0.000 1.148 47 T CB -1.093 67.494 68.868 -0.469 0.000 0.863 47 T HN 0.409 nan 8.240 nan 0.000 0.436 48 P HA 0.227 nan 4.420 nan 0.000 0.255 48 P C 1.338 178.128 177.300 -0.849 0.000 1.248 48 P CA 0.277 62.987 63.100 -0.650 0.000 0.807 48 P CB -0.276 30.853 31.700 -0.952 0.000 1.150 49 L N -0.280 120.573 121.223 -0.617 0.000 2.046 49 L HA -0.159 4.186 4.340 0.008 0.000 0.208 49 L C 2.483 179.160 176.870 -0.321 0.000 1.077 49 L CA 1.534 56.040 54.840 -0.557 0.000 0.747 49 L CB -0.871 40.827 42.059 -0.602 0.000 0.896 49 L HN -0.035 nan 8.230 nan 0.000 0.432 50 K N 0.035 120.292 120.400 -0.238 0.000 2.097 50 K HA -0.131 4.194 4.320 0.008 0.000 0.205 50 K C 2.054 178.599 176.600 -0.092 0.000 1.050 50 K CA 0.954 57.164 56.287 -0.127 0.000 0.938 50 K CB -0.531 31.902 32.500 -0.112 0.000 0.718 50 K HN 0.143 nan 8.250 nan 0.000 0.442 51 L N 0.799 121.943 121.223 -0.132 0.000 2.012 51 L HA -0.163 4.182 4.340 0.008 0.000 0.210 51 L C 2.100 179.010 176.870 0.066 0.000 1.073 51 L CA 1.689 56.475 54.840 -0.090 0.000 0.748 51 L CB -0.603 41.375 42.059 -0.136 0.000 0.891 51 L HN -0.057 nan 8.230 nan 0.000 0.431 52 F N 0.188 120.102 119.950 -0.059 0.000 2.126 52 F HA -0.250 4.282 4.527 0.009 0.000 0.299 52 F C 2.756 178.522 175.800 -0.057 0.000 1.096 52 F CA 1.599 59.566 58.000 -0.055 0.000 1.255 52 F CB -1.401 37.576 39.000 -0.039 0.000 0.997 52 F HN 0.373 nan 8.300 nan 0.000 0.479 53 Q N 0.461 120.353 119.800 0.154 0.000 2.030 53 Q HA -0.201 4.144 4.340 0.008 0.000 0.204 53 Q C 2.273 178.291 176.000 0.031 0.000 0.986 53 Q CA 1.774 57.620 55.803 0.071 0.000 0.843 53 Q CB -0.281 28.488 28.738 0.052 0.000 0.904 53 Q HN 0.422 nan 8.270 nan 0.000 0.420 54 L N 0.190 121.427 121.223 0.024 0.000 2.046 54 L HA -0.201 4.144 4.340 0.008 0.000 0.208 54 L C 2.533 179.431 176.870 0.048 0.000 1.077 54 L CA 0.544 55.392 54.840 0.014 0.000 0.747 54 L CB -0.487 41.560 42.059 -0.020 0.000 0.896 54 L HN 0.335 nan 8.230 nan 0.000 0.432 55 L N 0.137 121.406 121.223 0.077 0.000 2.083 55 L HA -0.095 4.250 4.340 0.008 0.000 0.209 55 L C 2.051 179.000 176.870 0.131 0.000 1.083 55 L CA 1.064 56.002 54.840 0.162 0.000 0.752 55 L CB -0.536 41.639 42.059 0.193 0.000 0.899 55 L HN 0.381 nan 8.230 nan 0.000 0.433 59 S N 3.626 119.390 115.700 0.107 0.000 3.483 59 S HA 0.424 4.899 4.470 0.008 0.000 0.274 59 S C 0.252 174.829 174.600 -0.039 0.000 1.289 59 S CA -0.597 57.642 58.200 0.064 0.000 0.938 59 S CB -1.092 62.131 63.200 0.037 0.000 1.453 59 S HN 0.435 nan 8.310 nan 0.000 0.494 60 I N -0.464 120.016 120.570 -0.150 0.000 3.239 60 I HA 0.625 4.800 4.170 0.008 0.000 0.314 60 I C -0.798 175.131 176.117 -0.312 0.000 1.126 60 I CA -1.209 59.897 61.300 -0.322 0.000 0.973 60 I CB 1.382 39.040 38.000 -0.570 0.000 1.252 60 I HN -0.060 nan 8.210 nan 0.000 0.463 61 D N 2.581 122.822 120.400 -0.265 0.000 2.671 61 D HA 0.087 4.732 4.640 0.008 0.000 0.228 61 D C 0.437 176.668 176.300 -0.115 0.000 1.102 61 D CA 0.379 54.300 54.000 -0.131 0.000 1.044 61 D CB -0.276 40.470 40.800 -0.090 0.000 1.113 61 D HN 0.594 nan 8.370 nan 0.000 0.480 62 W N 1.027 122.306 121.300 -0.035 0.000 2.350 62 W HA -0.237 4.428 4.660 0.007 0.000 0.289 62 W C 2.586 179.055 176.519 -0.082 0.000 1.215 62 W CA 0.975 58.289 57.345 -0.052 0.000 1.236 62 W CB -0.201 29.228 29.460 -0.051 0.000 1.130 62 W HN 0.245 nan 8.180 nan 0.000 0.541 63 S N -0.866 114.918 115.700 0.140 0.000 2.442 63 S HA -0.180 4.295 4.470 0.008 0.000 0.236 63 S C 1.075 175.647 174.600 -0.047 0.000 1.007 63 S CA 1.520 59.737 58.200 0.028 0.000 0.965 63 S CB -0.385 62.828 63.200 0.021 0.000 0.773 63 S HN 0.226 nan 8.310 nan 0.000 0.504 64 D N 1.009 121.398 120.400 -0.019 0.000 2.342 64 D HA 0.257 4.901 4.640 0.008 0.000 0.221 64 D C -0.438 175.868 176.300 0.011 0.000 1.101 64 D CA 0.108 54.106 54.000 -0.003 0.000 0.837 64 D CB 0.803 41.614 40.800 0.018 0.000 0.938 64 D HN 0.280 nan 8.370 nan 0.000 0.508 65 V N 1.697 121.588 119.914 -0.038 0.000 2.398 65 V HA 0.204 4.329 4.120 0.008 0.000 0.286 65 V C -0.552 175.478 176.094 -0.106 0.000 1.026 65 V CA -0.792 61.531 62.300 0.038 0.000 0.868 65 V CB 0.859 32.766 31.823 0.141 0.000 0.982 65 V HN -0.028 nan 8.190 nan 0.000 0.443 66 Y N 5.020 125.288 120.300 -0.053 0.000 2.313 66 Y HA 0.637 5.191 4.550 0.008 0.000 0.332 66 Y C 0.299 176.260 175.900 0.102 0.000 1.071 66 Y CA -0.555 57.456 58.100 -0.149 0.000 1.169 66 Y CB 1.145 39.154 38.460 -0.752 0.000 1.192 66 Y HN 0.433 nan 8.280 nan 0.000 0.487 67 I N 2.554 123.379 120.570 0.426 0.000 2.498 67 I HA 0.473 4.648 4.170 0.008 0.000 0.290 67 I C -0.048 176.308 176.117 0.399 0.000 1.032 67 I CA -0.472 61.101 61.300 0.455 0.000 1.073 67 I CB 2.400 40.626 38.000 0.375 0.000 1.251 67 I HN 0.574 nan 8.210 nan 0.000 0.426 68 T N 5.510 120.193 114.554 0.216 0.000 2.669 68 T HA 0.689 5.044 4.350 0.008 0.000 0.283 68 T C -1.227 173.462 174.700 -0.017 0.000 1.019 68 T CA -0.504 61.524 62.100 -0.119 0.000 1.039 68 T CB 1.346 69.915 68.868 -0.499 0.000 1.374 68 T HN 0.338 nan 8.240 nan 0.000 0.523 69 L N 1.524 122.715 121.223 -0.054 0.000 2.331 69 L HA 0.641 4.986 4.340 0.008 0.000 0.275 69 L C 1.508 178.350 176.870 -0.047 0.000 1.022 69 L CA -0.935 53.916 54.840 0.019 0.000 0.812 69 L CB 1.550 43.660 42.059 0.084 0.000 1.257 69 L HN 0.868 nan 8.230 nan 0.000 0.435 70 A N 1.307 124.109 122.820 -0.029 0.000 1.969 70 A HA -0.042 4.283 4.320 0.008 0.000 0.218 70 A C 0.393 177.973 177.584 -0.006 0.000 1.169 70 A CA 1.511 53.515 52.037 -0.054 0.000 0.635 70 A CB -0.370 18.577 19.000 -0.089 0.000 0.810 70 A HN 0.896 nan 8.150 nan 0.000 0.445 71 D N -2.938 117.483 120.400 0.035 0.000 2.710 71 D HA 0.506 5.151 4.640 0.008 0.000 0.276 71 D C -1.155 175.216 176.300 0.118 0.000 1.267 71 D CA -0.489 53.564 54.000 0.090 0.000 0.772 71 D CB 0.913 41.766 40.800 0.088 0.000 1.299 71 D HN -0.039 nan 8.370 nan 0.000 0.421 72 E N -0.511 119.785 120.200 0.161 0.000 2.372 72 E HA 0.537 4.892 4.350 0.008 0.000 0.279 72 E C -1.567 175.153 176.600 0.199 0.000 0.946 72 E CA -0.535 55.958 56.400 0.155 0.000 0.769 72 E CB 1.706 31.488 29.700 0.136 0.000 1.230 72 E HN 0.332 nan 8.360 nan 0.000 0.442 73 R N 1.842 122.424 120.500 0.137 0.000 2.390 73 R HA 0.254 4.599 4.340 0.008 0.000 0.291 73 R C -0.531 175.845 176.300 0.127 0.000 1.070 73 R CA -0.236 55.946 56.100 0.137 0.000 1.014 73 R CB 0.535 30.828 30.300 -0.011 0.000 1.007 73 R HN 0.511 nan 8.270 nan 0.000 0.466 74 W N 6.122 127.439 121.300 0.028 0.000 1.606 74 W HA 0.281 4.944 4.660 0.006 0.000 0.455 74 W C -0.833 175.684 176.519 -0.004 0.000 0.711 74 W CA -0.194 57.170 57.345 0.031 0.000 1.876 74 W CB 0.138 29.635 29.460 0.062 0.000 1.776 74 W HN 0.340 nan 8.180 nan 0.000 0.229 75 V N 0.131 119.906 119.914 -0.231 0.000 3.160 75 V HA 0.489 4.613 4.120 0.008 0.000 0.310 75 V C 0.073 176.008 176.094 -0.264 0.000 1.181 75 V CA -1.272 60.896 62.300 -0.219 0.000 1.047 75 V CB 1.782 33.447 31.823 -0.264 0.000 1.068 75 V HN 0.033 nan 8.190 nan 0.000 0.441 76 E N 1.076 121.165 120.200 -0.185 0.000 2.413 76 E HA 0.234 4.589 4.350 0.008 0.000 0.263 76 E C 1.224 177.737 176.600 -0.146 0.000 1.015 76 E CA 0.601 56.901 56.400 -0.165 0.000 0.916 76 E CB 1.440 31.077 29.700 -0.105 0.000 0.947 76 E HN 1.014 nan 8.360 nan 0.000 0.440 77 A N 2.979 125.719 122.820 -0.134 0.000 2.216 77 A HA -0.163 4.162 4.320 0.008 0.000 0.214 77 A C 1.069 178.612 177.584 -0.069 0.000 1.160 77 A CA 1.449 53.429 52.037 -0.094 0.000 0.725 77 A CB -0.178 18.782 19.000 -0.066 0.000 0.784 77 A HN 0.527 nan 8.150 nan 0.000 0.472 78 D N -1.009 119.349 120.400 -0.070 0.000 2.431 78 D HA 0.403 5.047 4.640 0.008 0.000 0.213 78 D C 0.505 176.774 176.300 -0.053 0.000 1.130 78 D CA 0.428 54.393 54.000 -0.057 0.000 0.834 78 D CB -0.459 40.310 40.800 -0.051 0.000 0.985 78 D HN 0.268 nan 8.370 nan 0.000 0.504 79 A N 0.626 123.408 122.820 -0.064 0.000 2.332 79 A HA 0.207 4.532 4.320 0.008 0.000 0.258 79 A C 0.960 178.517 177.584 -0.046 0.000 1.087 79 A CA -0.298 51.704 52.037 -0.059 0.000 0.802 79 A CB 0.502 19.449 19.000 -0.087 0.000 1.042 79 A HN -0.084 nan 8.150 nan 0.000 0.489 80 D N 1.041 121.424 120.400 -0.028 0.000 2.182 80 D HA -0.115 4.530 4.640 0.008 0.000 0.201 80 D C 1.784 178.078 176.300 -0.009 0.000 0.986 80 D CA 1.995 55.990 54.000 -0.007 0.000 0.847 80 D CB -0.139 40.667 40.800 0.011 0.000 0.942 80 D HN 0.612 nan 8.370 nan 0.000 0.467 81 A N -0.009 122.784 122.820 -0.045 0.000 2.251 81 A HA 0.076 4.401 4.320 0.008 0.000 0.209 81 A C 1.139 178.677 177.584 -0.076 0.000 1.187 81 A CA -0.034 51.965 52.037 -0.064 0.000 0.823 81 A CB 0.034 18.916 19.000 -0.197 0.000 0.846 81 A HN 0.077 nan 8.150 nan 0.000 0.486 82 S N 0.471 116.132 115.700 -0.065 0.000 2.499 82 S HA 0.153 4.628 4.470 0.008 0.000 0.275 82 S C 0.963 175.566 174.600 0.006 0.000 1.257 82 S CA -0.669 57.502 58.200 -0.048 0.000 1.050 82 S CB 0.111 63.275 63.200 -0.060 0.000 0.937 82 S HN 0.485 nan 8.310 nan 0.000 0.490 83 N N 3.939 122.660 118.700 0.036 0.000 2.188 83 N HA -0.117 4.628 4.740 0.008 0.000 0.184 83 N C 1.628 177.177 175.510 0.065 0.000 1.018 83 N CA 1.217 54.312 53.050 0.075 0.000 0.858 83 N CB -0.389 38.159 38.487 0.103 0.000 0.989 83 N HN 0.893 nan 8.380 nan 0.000 0.426 84 E N 1.270 121.508 120.200 0.064 0.000 2.097 84 E HA -0.221 4.134 4.350 0.008 0.000 0.196 84 E C 2.086 178.644 176.600 -0.070 0.000 1.000 84 E CA 0.948 57.378 56.400 0.050 0.000 0.804 84 E CB 0.052 29.830 29.700 0.130 0.000 0.740 84 E HN 0.239 nan 8.360 nan 0.000 0.454 85 R N 0.282 120.759 120.500 -0.039 0.000 2.083 85 R HA -0.157 4.188 4.340 0.008 0.000 0.237 85 R C 2.508 178.784 176.300 -0.039 0.000 1.137 85 R CA 1.561 57.629 56.100 -0.054 0.000 0.951 85 R CB -0.272 30.009 30.300 -0.032 0.000 0.851 85 R HN 0.283 nan 8.270 nan 0.000 0.434 86 L N 0.112 121.356 121.223 0.035 0.000 2.046 86 L HA -0.161 4.184 4.340 0.008 0.000 0.208 86 L C 2.489 179.441 176.870 0.137 0.000 1.077 86 L CA 1.013 55.951 54.840 0.164 0.000 0.747 86 L CB -0.380 41.796 42.059 0.196 0.000 0.896 86 L HN 0.109 nan 8.230 nan 0.000 0.432 87 V N -0.108 119.774 119.914 -0.053 0.000 2.343 87 V HA -0.284 3.841 4.120 0.008 0.000 0.247 87 V C 2.612 178.448 176.094 -0.431 0.000 1.051 87 V CA 1.750 63.837 62.300 -0.355 0.000 1.036 87 V CB -0.631 30.866 31.823 -0.545 0.000 0.654 87 V HN 0.419 nan 8.190 nan 0.000 0.451 88 R N -0.323 119.928 120.500 -0.414 0.000 2.096 88 R HA -0.189 4.156 4.340 0.008 0.000 0.235 88 R C 2.382 178.512 176.300 -0.284 0.000 1.127 88 R CA 1.686 57.558 56.100 -0.380 0.000 0.968 88 R CB -0.253 29.869 30.300 -0.297 0.000 0.861 88 R HN 0.659 nan 8.270 nan 0.000 0.440 89 E N -0.226 119.824 120.200 -0.249 0.000 2.072 89 E HA -0.169 4.186 4.350 0.008 0.000 0.190 89 E C 1.520 177.855 176.600 -0.442 0.000 0.982 89 E CA 1.037 57.224 56.400 -0.355 0.000 0.803 89 E CB 0.214 29.645 29.700 -0.447 0.000 0.755 89 E HN 0.469 nan 8.360 nan 0.000 0.453 90 H N -1.116 117.904 119.070 -0.082 0.000 2.506 90 H HA 0.041 4.601 4.556 0.008 0.000 0.289 90 H C 1.862 177.141 175.328 -0.080 0.000 1.009 90 H CA 0.482 56.521 56.048 -0.016 0.000 1.303 90 H CB 0.506 30.354 29.762 0.144 0.000 1.453 90 H HN 0.196 nan 8.280 nan 0.000 0.526 91 L N 0.752 121.883 121.223 -0.154 0.000 2.221 91 L HA 0.158 4.503 4.340 0.008 0.000 0.202 91 L C 0.914 177.532 176.870 -0.421 0.000 1.074 91 L CA 1.054 55.673 54.840 -0.368 0.000 0.795 91 L CB -0.137 41.463 42.059 -0.766 0.000 0.960 91 L HN 0.014 nan 8.230 nan 0.000 0.458 92 L N 2.372 123.352 121.223 -0.405 0.000 2.583 92 L HA 0.252 4.597 4.340 0.008 0.000 0.239 92 L C -0.401 176.293 176.870 -0.292 0.000 1.347 92 L CA -0.117 54.498 54.840 -0.376 0.000 1.246 92 L CB -0.657 41.185 42.059 -0.362 0.000 1.496 92 L HN 0.331 nan 8.230 nan 0.000 0.413 93 Q N 0.294 119.918 119.800 -0.294 0.000 2.553 93 Q HA 0.461 4.806 4.340 0.008 0.000 0.293 93 Q C -0.074 175.796 176.000 -0.217 0.000 1.038 93 Q CA -0.866 54.807 55.803 -0.217 0.000 0.777 93 Q CB 1.969 30.600 28.738 -0.177 0.000 1.487 93 Q HN 0.330 nan 8.270 nan 0.000 0.426 94 N N 0.287 118.898 118.700 -0.148 0.000 1.170 94 N HA -0.294 4.450 4.740 0.008 0.000 0.121 94 N C 0.923 176.356 175.510 -0.128 0.000 0.786 94 N CA 1.634 54.615 53.050 -0.115 0.000 0.876 94 N CB -0.715 37.715 38.487 -0.095 0.000 1.094 94 N HN 0.599 nan 8.380 nan 0.000 0.586 95 R N 1.020 121.457 120.500 -0.105 0.000 2.189 95 R HA 0.137 4.482 4.340 0.008 0.000 0.223 95 R C 1.771 177.942 176.300 -0.216 0.000 1.092 95 R CA 1.297 57.377 56.100 -0.034 0.000 0.989 95 R CB -0.240 30.149 30.300 0.148 0.000 0.876 95 R HN 0.560 nan 8.270 nan 0.000 0.457 96 A N 0.901 123.332 122.820 -0.648 0.000 2.251 96 A HA -0.013 4.311 4.320 0.008 0.000 0.209 96 A C 1.950 179.240 177.584 -0.490 0.000 1.187 96 A CA 0.538 51.937 52.037 -1.063 0.000 0.823 96 A CB -0.196 17.781 19.000 -1.706 0.000 0.846 96 A HN 0.333 nan 8.150 nan 0.000 0.486 97 S N 0.468 115.992 115.700 -0.293 0.000 2.419 97 S HA -0.186 4.289 4.470 0.008 0.000 0.235 97 S C 0.939 175.460 174.600 -0.132 0.000 1.019 97 S CA 1.591 59.673 58.200 -0.196 0.000 0.982 97 S CB -0.627 62.491 63.200 -0.138 0.000 0.789 97 S HN 0.693 nan 8.310 nan 0.000 0.490 98 N N 1.564 120.211 118.700 -0.088 0.000 2.273 98 N HA 0.523 5.268 4.740 0.008 0.000 0.231 98 N C -0.038 175.457 175.510 -0.025 0.000 1.134 98 N CA 0.130 53.154 53.050 -0.043 0.000 0.856 98 N CB 0.618 39.094 38.487 -0.017 0.000 1.068 98 N HN 0.523 nan 8.380 nan 0.000 0.510 99 A N 0.966 123.765 122.820 -0.036 0.000 2.466 99 A HA 0.139 4.463 4.320 0.008 0.000 0.238 99 A C 0.296 177.858 177.584 -0.037 0.000 1.074 99 A CA 0.075 52.117 52.037 0.009 0.000 0.774 99 A CB 0.376 19.396 19.000 0.034 0.000 1.015 99 A HN 0.057 nan 8.150 nan 0.000 0.498 100 K N 2.153 122.469 120.400 -0.140 0.000 2.184 100 K HA 0.203 4.528 4.320 0.008 0.000 0.259 100 K C -0.962 175.667 176.600 0.048 0.000 1.119 100 K CA 0.151 56.331 56.287 -0.180 0.000 0.991 100 K CB -0.428 31.662 32.500 -0.683 0.000 1.522 100 K HN 0.520 nan 8.250 nan 0.000 0.405 101 F N 1.896 121.843 119.950 -0.006 0.000 2.396 101 F HA 0.347 4.879 4.527 0.009 0.000 0.343 101 F C 0.222 176.083 175.800 0.101 0.000 1.104 101 F CA -0.814 57.218 58.000 0.054 0.000 1.161 101 F CB 0.840 39.825 39.000 -0.025 0.000 1.146 101 F HN 0.311 nan 8.300 nan 0.000 0.522 102 R N 3.989 123.963 120.500 -0.878 0.000 2.513 102 R HA 0.590 4.935 4.340 0.008 0.000 0.301 102 R C -0.164 175.431 176.300 -1.175 0.000 0.968 102 R CA -0.620 55.038 56.100 -0.737 0.000 0.872 102 R CB 1.368 31.545 30.300 -0.206 0.000 1.177 102 R HN 0.913 nan 8.270 nan 0.000 0.444 103 G N 2.153 110.520 108.800 -0.721 0.000 2.543 103 G HA2 0.269 4.233 3.960 0.008 0.000 0.290 103 G HA3 0.269 4.233 3.960 0.008 0.000 0.290 103 G C 0.316 175.128 174.900 -0.147 0.000 1.310 103 G CA -0.610 44.309 45.100 -0.303 0.000 1.025 103 G HN 0.565 nan 8.290 nan 0.000 0.502 104 L N -1.426 119.778 121.223 -0.031 0.000 2.609 104 L HA 0.264 4.609 4.340 0.008 0.000 0.230 104 L C 1.100 178.016 176.870 0.076 0.000 1.064 104 L CA -0.163 54.706 54.840 0.047 0.000 0.873 104 L CB 0.011 42.132 42.059 0.103 0.000 1.139 104 L HN 0.258 nan 8.230 nan 0.000 0.490 105 K N 2.753 123.103 120.400 -0.084 0.000 2.401 105 K HA 0.080 4.405 4.320 0.008 0.000 0.278 105 K C -0.297 176.177 176.600 -0.210 0.000 1.018 105 K CA 0.256 56.302 56.287 -0.402 0.000 0.981 105 K CB 0.381 32.597 32.500 -0.473 0.000 0.933 105 K HN 0.262 nan 8.250 nan 0.000 0.477 109 S N -1.032 114.948 115.700 0.468 0.000 2.489 109 S HA 0.136 4.611 4.470 0.008 0.000 0.228 109 S C 0.490 175.326 174.600 0.393 0.000 0.995 109 S CA 0.992 59.423 58.200 0.385 0.000 0.934 109 S CB -0.334 62.994 63.200 0.214 0.000 0.771 109 S HN 0.842 nan 8.310 nan 0.000 0.522 110 T N -3.211 111.412 114.554 0.115 0.000 2.906 110 T HA 0.817 5.172 4.350 0.008 0.000 0.295 110 T C 1.035 174.991 174.700 -1.240 0.000 1.075 110 T CA -0.391 61.465 62.100 -0.405 0.000 1.005 110 T CB 1.408 70.145 68.868 -0.217 0.000 1.136 110 T HN 0.112 nan 8.240 nan 0.000 0.498 111 A N 0.762 122.595 122.820 -1.645 0.000 1.940 111 A HA -0.084 4.241 4.320 0.008 0.000 0.219 111 A C 2.021 179.162 177.584 -0.738 0.000 1.176 111 A CA 2.055 53.210 52.037 -1.470 0.000 0.631 111 A CB -1.119 17.466 19.000 -0.691 0.000 0.814 111 A HN 0.928 nan 8.150 nan 0.000 0.446 112 E N -0.045 119.877 120.200 -0.464 0.000 2.051 112 E HA -0.060 4.295 4.350 0.008 0.000 0.192 112 E C 2.237 178.639 176.600 -0.329 0.000 0.991 112 E CA 1.478 57.698 56.400 -0.299 0.000 0.799 112 E CB -0.456 29.125 29.700 -0.197 0.000 0.748 112 E HN 0.596 nan 8.360 nan 0.000 0.449 113 A N 0.191 122.802 122.820 -0.347 0.000 1.969 113 A HA 0.009 4.334 4.320 0.008 0.000 0.218 113 A C 2.285 179.408 177.584 -0.769 0.000 1.169 113 A CA 1.527 53.315 52.037 -0.417 0.000 0.635 113 A CB -0.699 18.218 19.000 -0.138 0.000 0.810 113 A HN 0.331 nan 8.150 nan 0.000 0.445 114 G N -1.409 107.097 108.800 -0.490 0.000 2.939 114 G HA2 0.283 4.248 3.960 0.008 0.000 0.210 114 G HA3 0.283 4.248 3.960 0.008 0.000 0.210 114 G C 1.437 176.243 174.900 -0.156 0.000 1.160 114 G CA 0.927 45.901 45.100 -0.211 0.000 0.770 114 G HN 0.639 nan 8.290 nan 0.000 0.543 115 A N 0.667 123.334 122.820 -0.254 0.000 1.902 115 A HA 0.046 4.371 4.320 0.008 0.000 0.217 115 A C 1.332 178.872 177.584 -0.074 0.000 1.181 115 A CA 1.304 53.266 52.037 -0.126 0.000 0.623 115 A CB -0.381 18.536 19.000 -0.140 0.000 0.818 115 A HN 0.386 nan 8.150 nan 0.000 0.443 119 A N 0.635 123.478 122.820 0.039 0.000 1.883 119 A HA -0.057 4.268 4.320 0.008 0.000 0.217 119 A C 1.814 179.415 177.584 0.028 0.000 1.186 119 A CA 2.496 54.549 52.037 0.028 0.000 0.624 119 A CB -0.814 18.196 19.000 0.016 0.000 0.822 119 A HN 0.584 nan 8.150 nan 0.000 0.444 120 E N -0.117 120.102 120.200 0.032 0.000 2.118 120 E HA -0.171 4.184 4.350 0.008 0.000 0.195 120 E C 2.507 179.135 176.600 0.046 0.000 0.992 120 E CA 1.389 57.811 56.400 0.037 0.000 0.804 120 E CB -0.791 28.934 29.700 0.041 0.000 0.741 120 E HN 1.014 nan 8.360 nan 0.000 0.458 121 S N 0.314 116.044 115.700 0.049 0.000 2.474 121 S HA -0.027 4.448 4.470 0.008 0.000 0.235 121 S C 1.753 176.385 174.600 0.053 0.000 0.997 121 S CA 0.885 59.116 58.200 0.053 0.000 0.949 121 S CB -0.326 62.901 63.200 0.045 0.000 0.766 121 S HN 0.433 nan 8.310 nan 0.000 0.517 122 L N 1.023 122.263 121.223 0.029 0.000 2.607 122 L HA 0.265 4.610 4.340 0.008 0.000 0.228 122 L C 2.228 179.157 176.870 0.098 0.000 1.123 122 L CA -0.041 54.817 54.840 0.030 0.000 0.890 122 L CB -0.285 41.735 42.059 -0.065 0.000 1.103 122 L HN 0.245 nan 8.230 nan 0.000 0.468 123 S N 0.792 116.534 115.700 0.071 0.000 2.359 123 S HA -0.101 4.374 4.470 0.008 0.000 0.224 123 S C 1.113 175.754 174.600 0.068 0.000 1.035 123 S CA 1.350 59.584 58.200 0.056 0.000 1.018 123 S CB -0.137 63.086 63.200 0.038 0.000 0.876 123 S HN 0.489 nan 8.310 nan 0.000 0.448 124 N N 0.427 119.174 118.700 0.079 0.000 2.671 124 N HA 0.305 5.050 4.740 0.008 0.000 0.303 124 N C -1.052 174.498 175.510 0.066 0.000 1.351 124 N CA -0.039 53.038 53.050 0.045 0.000 0.991 124 N CB 0.075 38.576 38.487 0.023 0.000 1.307 124 N HN 0.273 nan 8.380 nan 0.000 0.512 125 F N 1.461 121.372 119.950 -0.066 0.000 2.492 125 F HA 0.494 5.025 4.527 0.007 0.000 0.327 125 F C -2.201 173.540 175.800 -0.099 0.000 1.079 125 F CA -2.377 55.572 58.000 -0.084 0.000 0.967 125 F CB 1.747 40.784 39.000 0.061 0.000 1.169 125 F HN -0.069 nan 8.300 nan 0.000 0.472 126 P HA 0.180 nan 4.420 nan 0.000 0.265 126 P C -1.469 175.851 177.300 0.033 0.000 1.222 126 P CA 0.298 63.282 63.100 -0.192 0.000 0.767 126 P CB 0.330 31.852 31.700 -0.296 0.000 0.801 127 R N 3.844 124.319 120.500 -0.041 0.000 2.673 127 R HA 0.491 4.836 4.340 0.008 0.000 0.281 127 R C -2.293 173.939 176.300 -0.112 0.000 0.991 127 R CA -1.958 54.050 56.100 -0.153 0.000 0.896 127 R CB 1.217 31.360 30.300 -0.261 0.000 1.201 127 R HN 0.346 nan 8.270 nan 0.000 0.457 128 P HA 0.052 nan 4.420 nan 0.000 0.269 128 P C -0.690 176.582 177.300 -0.047 0.000 1.215 128 P CA -0.080 62.927 63.100 -0.155 0.000 0.780 128 P CB 0.382 32.049 31.700 -0.056 0.000 0.898 129 F N 0.903 120.917 119.950 0.107 0.000 2.529 129 F HA 0.005 4.536 4.527 0.008 0.000 0.365 129 F C 1.822 177.679 175.800 0.095 0.000 1.102 129 F CA 0.332 58.414 58.000 0.136 0.000 1.271 129 F CB -0.265 38.831 39.000 0.160 0.000 1.120 129 F HN 0.301 nan 8.300 nan 0.000 0.579 130 D N 1.313 121.886 120.400 0.288 0.000 2.123 130 D HA -0.024 4.621 4.640 0.008 0.000 0.200 130 D C 0.145 176.546 176.300 0.168 0.000 0.976 130 D CA 1.456 55.559 54.000 0.172 0.000 0.831 130 D CB 0.296 41.168 40.800 0.121 0.000 0.974 130 D HN 0.118 nan 8.370 nan 0.000 0.469 131 V N 1.234 121.264 119.914 0.193 0.000 2.686 131 V HA 0.296 4.420 4.120 0.008 0.000 0.306 131 V C -0.352 175.838 176.094 0.160 0.000 1.065 131 V CA -0.768 61.641 62.300 0.181 0.000 0.894 131 V CB 2.862 34.810 31.823 0.209 0.000 1.004 131 V HN -0.245 nan 8.190 nan 0.000 0.424 132 V N 5.080 125.075 119.914 0.135 0.000 2.487 132 V HA 0.536 4.661 4.120 0.008 0.000 0.298 132 V C -0.416 175.753 176.094 0.125 0.000 1.028 132 V CA -0.625 61.724 62.300 0.081 0.000 0.860 132 V CB 2.107 33.974 31.823 0.073 0.000 0.991 132 V HN 0.618 nan 8.190 nan 0.000 0.427 133 V N 6.628 126.612 119.914 0.116 0.000 2.357 133 V HA 0.521 4.646 4.120 0.008 0.000 0.284 133 V C -0.150 175.987 176.094 0.072 0.000 1.018 133 V CA -0.398 61.984 62.300 0.137 0.000 0.841 133 V CB 1.370 33.282 31.823 0.148 0.000 0.991 133 V HN 0.619 nan 8.190 nan 0.000 0.437 134 L N 3.597 124.852 121.223 0.053 0.000 2.322 134 L HA 0.904 5.249 4.340 0.008 0.000 0.269 134 L C 0.765 177.623 176.870 -0.019 0.000 1.012 134 L CA -0.420 54.406 54.840 -0.024 0.000 0.815 134 L CB 2.081 44.103 42.059 -0.062 0.000 1.295 134 L HN 0.739 nan 8.230 nan 0.000 0.438 138 N N 0.320 119.075 118.700 0.092 0.000 2.453 138 N HA -0.064 4.680 4.740 0.008 0.000 0.183 138 N C 1.296 176.870 175.510 0.108 0.000 1.041 138 N CA 1.528 54.634 53.050 0.094 0.000 0.900 138 N CB 0.136 38.680 38.487 0.096 0.000 0.961 138 N HN 0.699 nan 8.380 nan 0.000 0.443 139 D N -1.230 119.264 120.400 0.157 0.000 2.339 139 D HA 0.125 4.770 4.640 0.008 0.000 0.217 139 D C 1.171 177.552 176.300 0.135 0.000 1.050 139 D CA 0.338 54.435 54.000 0.162 0.000 0.856 139 D CB -0.313 40.625 40.800 0.230 0.000 0.922 139 D HN 0.146 nan 8.370 nan 0.000 0.518 140 G N 1.120 109.971 108.800 0.085 0.000 2.159 140 G HA2 -0.300 3.665 3.960 0.008 0.000 0.256 140 G HA3 -0.300 3.665 3.960 0.008 0.000 0.256 140 G C 0.318 175.236 174.900 0.030 0.000 0.977 140 G CA 0.345 45.474 45.100 0.048 0.000 0.652 140 G HN 0.849 nan 8.290 nan 0.000 0.531 141 H N -0.077 118.962 119.070 -0.053 0.000 2.679 141 H HA 0.699 5.260 4.556 0.008 0.000 0.369 141 H C -0.242 174.952 175.328 -0.224 0.000 1.178 141 H CA 0.874 56.806 56.048 -0.193 0.000 1.419 141 H CB 1.607 31.045 29.762 -0.540 0.000 1.458 141 H HN 0.264 nan 8.280 nan 0.000 0.605 142 T N 0.793 115.156 114.554 -0.317 0.000 2.864 142 T HA 0.402 4.757 4.350 0.008 0.000 0.299 142 T C -0.037 174.300 174.700 -0.604 0.000 1.166 142 T CA 0.456 62.266 62.100 -0.483 0.000 1.007 142 T CB 0.290 68.904 68.868 -0.424 0.000 1.219 142 T HN 1.065 nan 8.240 nan 0.000 0.506 143 C N 1.179 120.135 119.300 -0.572 0.000 0.168 143 C HA -0.174 4.291 4.460 0.008 0.000 0.017 143 C C 1.593 176.449 174.990 -0.224 0.000 0.171 143 C CA 0.761 59.483 59.018 -0.495 0.000 0.499 143 C CB -1.777 25.403 27.740 -0.933 0.000 3.212 143 C HN 0.928 nan 8.230 nan 0.000 1.118 144 S N 0.168 115.807 115.700 -0.101 0.000 2.525 144 S HA 0.247 4.722 4.470 0.008 0.000 0.242 144 S C -0.706 174.059 174.600 0.275 0.000 1.164 144 S CA -0.196 58.072 58.200 0.114 0.000 1.154 144 S CB -0.094 63.331 63.200 0.376 0.000 0.875 144 S HN 0.491 nan 8.310 nan 0.000 0.482 145 W N 1.842 123.111 121.300 -0.051 0.000 2.247 145 W HA 0.422 5.087 4.660 0.007 0.000 0.394 145 W C -0.609 175.863 176.519 -0.078 0.000 0.939 145 W CA -2.082 55.258 57.345 -0.008 0.000 1.548 145 W CB -1.581 27.873 29.460 -0.010 0.000 1.610 145 W HN 0.166 nan 8.180 nan 0.000 0.336 146 F N 4.841 124.932 119.950 0.235 0.000 2.408 146 F HA 0.260 4.791 4.527 0.008 0.000 0.344 146 F C -0.731 175.147 175.800 0.130 0.000 1.112 146 F CA -2.443 55.635 58.000 0.129 0.000 1.096 146 F CB 1.172 40.177 39.000 0.007 0.000 1.129 146 F HN 0.008 nan 8.300 nan 0.000 0.486 147 P HA -0.115 nan 4.420 nan 0.000 0.226 147 P C 1.052 178.462 177.300 0.185 0.000 1.153 147 P CA 1.015 64.243 63.100 0.214 0.000 0.777 147 P CB -0.327 31.481 31.700 0.179 0.000 0.794 148 C N -1.295 118.123 119.300 0.196 0.000 2.559 148 C HA 0.443 4.908 4.460 0.008 0.000 0.300 148 C C 1.029 176.065 174.990 0.076 0.000 1.288 148 C CA -0.525 58.557 59.018 0.107 0.000 1.699 148 C CB -2.160 25.619 27.740 0.064 0.000 1.819 148 C HN 0.209 nan 8.230 nan 0.000 0.600 149 S N -0.502 115.272 115.700 0.124 0.000 2.503 149 S HA 0.739 5.214 4.470 0.008 0.000 0.301 149 S C 0.686 175.337 174.600 0.085 0.000 1.087 149 S CA 0.205 58.460 58.200 0.091 0.000 1.042 149 S CB 1.795 65.075 63.200 0.133 0.000 1.043 149 S HN 0.681 nan 8.310 nan 0.000 0.489 150 A N 1.500 124.350 122.820 0.050 0.000 2.067 150 A HA 0.077 4.401 4.320 0.008 0.000 0.219 150 A C 1.443 179.053 177.584 0.044 0.000 1.158 150 A CA 1.092 53.152 52.037 0.039 0.000 0.661 150 A CB -0.674 18.336 19.000 0.016 0.000 0.801 150 A HN 0.855 nan 8.150 nan 0.000 0.452 151 E N -0.696 119.537 120.200 0.055 0.000 2.489 151 E HA 0.108 4.463 4.350 0.008 0.000 0.193 151 E C 1.424 178.058 176.600 0.056 0.000 1.057 151 E CA -0.158 56.270 56.400 0.048 0.000 0.866 151 E CB -0.079 29.649 29.700 0.048 0.000 0.916 151 E HN 0.488 nan 8.360 nan 0.000 0.500 152 L N 1.177 122.451 121.223 0.086 0.000 1.989 152 L HA -0.223 4.121 4.340 0.008 0.000 0.211 152 L C 2.139 179.012 176.870 0.004 0.000 1.071 152 L CA 1.974 56.857 54.840 0.073 0.000 0.749 152 L CB -0.331 41.806 42.059 0.131 0.000 0.890 152 L HN 0.030 nan 8.230 nan 0.000 0.431 153 E N -0.292 119.949 120.200 0.067 0.000 2.085 153 E HA -0.273 4.081 4.350 0.008 0.000 0.194 153 E C 2.077 178.662 176.600 -0.025 0.000 0.994 153 E CA 1.540 57.977 56.400 0.062 0.000 0.801 153 E CB -0.410 29.356 29.700 0.111 0.000 0.743 153 E HN 0.595 nan 8.360 nan 0.000 0.453 154 N N -0.111 118.576 118.700 -0.021 0.000 2.069 154 N HA -0.160 4.585 4.740 0.008 0.000 0.191 154 N C 1.566 177.026 175.510 -0.083 0.000 1.031 154 N CA 1.897 54.923 53.050 -0.040 0.000 0.852 154 N CB -0.534 37.940 38.487 -0.020 0.000 1.018 154 N HN 0.250 nan 8.380 nan 0.000 0.423 155 A N 0.287 123.043 122.820 -0.108 0.000 1.940 155 A HA -0.065 4.260 4.320 0.008 0.000 0.219 155 A C 2.218 179.550 177.584 -0.421 0.000 1.176 155 A CA 1.087 52.998 52.037 -0.209 0.000 0.631 155 A CB -0.690 18.191 19.000 -0.197 0.000 0.814 155 A HN 0.390 nan 8.150 nan 0.000 0.446 156 L N -0.643 120.334 121.223 -0.411 0.000 2.492 156 L HA -0.019 4.325 4.340 0.008 0.000 0.223 156 L C 2.183 178.898 176.870 -0.258 0.000 1.132 156 L CA 1.463 56.027 54.840 -0.460 0.000 0.850 156 L CB -0.128 41.697 42.059 -0.391 0.000 0.966 156 L HN 0.674 nan 8.230 nan 0.000 0.454 157 T N -7.277 107.180 114.554 -0.162 0.000 3.009 157 T HA 0.029 4.384 4.350 0.008 0.000 0.267 157 T C 0.869 175.529 174.700 -0.068 0.000 0.942 157 T CA -0.115 61.928 62.100 -0.095 0.000 0.883 157 T CB 0.056 68.889 68.868 -0.057 0.000 1.192 157 T HN -0.040 nan 8.240 nan 0.000 0.524 158 T N 2.062 116.575 114.554 -0.068 0.000 2.932 158 T HA 0.093 4.448 4.350 0.008 0.000 0.312 158 T C 0.987 175.668 174.700 -0.033 0.000 1.071 158 T CA -0.043 62.032 62.100 -0.042 0.000 1.128 158 T CB 0.699 69.548 68.868 -0.033 0.000 0.984 158 T HN 0.167 nan 8.240 nan 0.000 0.549 159 Q N 1.588 121.374 119.800 -0.022 0.000 2.392 159 Q HA 0.258 4.603 4.340 0.008 0.000 0.203 159 Q C 0.907 176.903 176.000 -0.006 0.000 0.917 159 Q CA 0.025 55.819 55.803 -0.015 0.000 0.939 159 Q CB -0.078 28.650 28.738 -0.016 0.000 1.063 159 Q HN 0.767 nan 8.270 nan 0.000 0.516 160 A N 0.709 123.526 122.820 -0.004 0.000 2.445 160 A HA 0.143 4.468 4.320 0.008 0.000 0.242 160 A C 1.209 178.809 177.584 0.026 0.000 1.075 160 A CA -0.121 51.919 52.037 0.005 0.000 0.777 160 A CB 0.239 19.239 19.000 -0.000 0.000 1.013 160 A HN 0.315 nan 8.150 nan 0.000 0.493 161 L N 0.553 121.797 121.223 0.035 0.000 2.217 161 L HA -0.031 4.314 4.340 0.008 0.000 0.211 161 L C 0.786 177.714 176.870 0.096 0.000 1.107 161 L CA 1.004 55.884 54.840 0.067 0.000 0.783 161 L CB -0.619 41.476 42.059 0.060 0.000 0.919 161 L HN 0.940 nan 8.230 nan 0.000 0.442 162 C N -2.273 117.070 119.300 0.072 0.000 3.239 162 C HA 0.803 5.268 4.460 0.008 0.000 0.317 162 C C -0.383 174.641 174.990 0.056 0.000 1.310 162 C CA -1.078 57.993 59.018 0.089 0.000 1.371 162 C CB 1.159 28.955 27.740 0.093 0.000 1.714 162 C HN 0.017 nan 8.230 nan 0.000 0.473 163 V N -1.453 118.502 119.914 0.069 0.000 3.147 163 V HA 0.977 5.102 4.120 0.008 0.000 0.306 163 V C -0.075 176.042 176.094 0.038 0.000 1.209 163 V CA -0.126 62.191 62.300 0.029 0.000 1.023 163 V CB 1.062 32.898 31.823 0.022 0.000 1.059 163 V HN 2.245 nan 8.190 nan 0.000 0.435 164 A N 1.837 124.647 122.820 -0.017 0.000 2.340 164 A HA 0.899 5.224 4.320 0.008 0.000 0.268 164 A C 0.413 178.015 177.584 0.030 0.000 1.100 164 A CA 0.302 52.322 52.037 -0.029 0.000 0.803 164 A CB 0.527 19.450 19.000 -0.129 0.000 1.043 164 A HN 2.104 nan 8.150 nan 0.000 0.488 165 T N -0.476 114.121 114.554 0.072 0.000 2.903 165 T HA 0.597 4.952 4.350 0.008 0.000 0.299 165 T C -0.990 173.749 174.700 0.065 0.000 1.093 165 T CA -1.006 61.155 62.100 0.102 0.000 1.002 165 T CB 1.523 70.517 68.868 0.211 0.000 1.127 165 T HN 0.464 nan 8.240 nan 0.000 0.488 166 N N 3.093 121.811 118.700 0.031 0.000 2.762 166 N HA 0.307 5.052 4.740 0.008 0.000 0.252 166 N C -2.899 172.561 175.510 -0.083 0.000 1.269 166 N CA -0.999 52.036 53.050 -0.025 0.000 0.799 166 N CB 1.851 40.324 38.487 -0.025 0.000 1.173 166 N HN 0.538 nan 8.380 nan 0.000 0.516 167 P HA 0.022 nan 4.420 nan 0.000 0.266 167 P C 0.988 178.137 177.300 -0.252 0.000 1.195 167 P CA 0.099 62.970 63.100 -0.381 0.000 0.768 167 P CB 0.857 31.901 31.700 -1.093 0.000 0.838 168 T N -2.836 111.615 114.554 -0.171 0.000 3.044 168 T HA -0.005 4.350 4.350 0.008 0.000 0.250 168 T C 1.137 175.765 174.700 -0.121 0.000 1.081 168 T CA 0.981 63.011 62.100 -0.115 0.000 1.040 168 T CB -0.834 68.000 68.868 -0.057 0.000 0.962 168 T HN 0.487 nan 8.240 nan 0.000 0.506 169 T N -1.153 113.307 114.554 -0.156 0.000 3.085 169 T HA 0.726 5.081 4.350 0.008 0.000 0.264 169 T C 0.318 174.928 174.700 -0.151 0.000 1.019 169 T CA -0.046 61.990 62.100 -0.107 0.000 0.910 169 T CB 0.182 69.033 68.868 -0.029 0.000 1.059 169 T HN 0.573 nan 8.240 nan 0.000 0.542 170 A N 2.105 124.755 122.820 -0.283 0.000 2.572 170 A HA 0.817 5.142 4.320 0.008 0.000 0.295 170 A C -3.055 174.357 177.584 -0.287 0.000 1.072 170 A CA -1.809 50.060 52.037 -0.280 0.000 0.691 170 A CB 1.289 20.026 19.000 -0.439 0.000 1.291 170 A HN 0.168 nan 8.150 nan 0.000 0.404 171 P HA 0.466 nan 4.420 nan 0.000 0.277 171 P C -0.912 176.209 177.300 -0.298 0.000 1.240 171 P CA 0.639 63.510 63.100 -0.380 0.000 0.798 171 P CB 0.305 31.671 31.700 -0.558 0.000 0.979 172 H N -2.011 117.044 119.070 -0.025 0.000 4.778 172 H HA -0.092 4.469 4.556 0.008 0.000 0.279 172 H C 0.631 175.978 175.328 0.031 0.000 0.581 172 H CA 0.635 56.702 56.048 0.031 0.000 0.739 172 H CB -1.437 28.367 29.762 0.069 0.000 0.956 172 H HN 0.841 nan 8.280 nan 0.000 0.315 173 G N 2.332 111.251 108.800 0.198 0.000 2.559 173 G HA2 0.336 4.301 3.960 0.008 0.000 0.235 173 G HA3 0.336 4.301 3.960 0.008 0.000 0.235 173 G C 0.125 175.159 174.900 0.223 0.000 1.266 173 G CA -0.446 44.739 45.100 0.143 0.000 0.847 173 G HN 0.459 nan 8.290 nan 0.000 0.583 174 R N 0.133 120.735 120.500 0.169 0.000 2.807 174 R HA 0.492 4.837 4.340 0.008 0.000 0.276 174 R C -1.037 175.378 176.300 0.191 0.000 0.979 174 R CA -1.024 55.214 56.100 0.229 0.000 0.928 174 R CB 2.141 32.587 30.300 0.244 0.000 1.191 174 R HN 0.539 nan 8.270 nan 0.000 0.471 175 I N 0.126 120.854 120.570 0.263 0.000 2.406 175 I HA 0.357 4.532 4.170 0.008 0.000 0.290 175 I C -0.753 175.486 176.117 0.204 0.000 0.999 175 I CA -0.093 61.333 61.300 0.210 0.000 1.124 175 I CB 1.911 40.093 38.000 0.303 0.000 1.289 175 I HN 0.484 nan 8.210 nan 0.000 0.441 176 T N 7.275 121.945 114.554 0.193 0.000 2.887 176 T HA 0.519 4.873 4.350 0.008 0.000 0.288 176 T C -0.338 174.495 174.700 0.223 0.000 1.021 176 T CA -0.642 61.588 62.100 0.217 0.000 1.000 176 T CB 0.965 70.023 68.868 0.317 0.000 1.034 176 T HN 0.452 nan 8.240 nan 0.000 0.467 177 L N 3.776 125.124 121.223 0.208 0.000 2.461 177 L HA 0.288 4.633 4.340 0.008 0.000 0.272 177 L C 1.263 178.389 176.870 0.426 0.000 1.197 177 L CA -0.459 54.529 54.840 0.247 0.000 0.836 177 L CB 0.694 42.876 42.059 0.204 0.000 1.105 177 L HN 0.797 nan 8.230 nan 0.000 0.477 178 S N 1.587 117.479 115.700 0.319 0.000 2.632 178 S HA 0.137 4.612 4.470 0.008 0.000 0.267 178 S C 0.833 175.606 174.600 0.290 0.000 1.276 178 S CA -0.707 57.633 58.200 0.234 0.000 0.998 178 S CB 1.604 64.854 63.200 0.084 0.000 0.953 178 S HN 0.705 nan 8.310 nan 0.000 0.547 179 K N 0.924 121.276 120.400 -0.080 0.000 2.009 179 K HA -0.184 4.141 4.320 0.008 0.000 0.210 179 K C 2.305 178.952 176.600 0.079 0.000 1.049 179 K CA 2.000 58.223 56.287 -0.106 0.000 0.929 179 K CB -0.759 31.453 32.500 -0.480 0.000 0.714 179 K HN 0.802 nan 8.250 nan 0.000 0.440 180 S N 0.370 116.079 115.700 0.015 0.000 2.383 180 S HA -0.167 4.307 4.470 0.008 0.000 0.229 180 S C 2.193 176.838 174.600 0.075 0.000 1.030 180 S CA 1.097 59.315 58.200 0.030 0.000 1.002 180 S CB -0.551 62.648 63.200 -0.003 0.000 0.829 180 S HN 0.441 nan 8.310 nan 0.000 0.467 181 A N 2.288 125.185 122.820 0.128 0.000 1.855 181 A HA 0.087 4.412 4.320 0.008 0.000 0.215 181 A C 2.283 180.057 177.584 0.316 0.000 1.191 181 A CA 1.441 53.580 52.037 0.171 0.000 0.613 181 A CB -0.737 18.422 19.000 0.264 0.000 0.829 181 A HN 0.494 nan 8.150 nan 0.000 0.442 182 I N 0.047 120.852 120.570 0.392 0.000 2.286 182 I HA -0.188 3.987 4.170 0.008 0.000 0.248 182 I C 2.216 178.520 176.117 0.312 0.000 1.115 182 I CA 1.309 62.855 61.300 0.409 0.000 1.392 182 I CB -1.065 37.183 38.000 0.414 0.000 1.065 182 I HN 0.295 nan 8.210 nan 0.000 0.418 183 L N 0.085 121.447 121.223 0.231 0.000 2.492 183 L HA -0.048 4.297 4.340 0.008 0.000 0.223 183 L C 0.805 177.736 176.870 0.102 0.000 1.132 183 L CA 0.191 55.123 54.840 0.153 0.000 0.850 183 L CB -0.530 41.599 42.059 0.117 0.000 0.966 183 L HN 0.185 nan 8.230 nan 0.000 0.454 184 N N 1.327 120.072 118.700 0.075 0.000 3.050 184 N HA 0.040 4.785 4.740 0.008 0.000 0.289 184 N C -0.664 174.844 175.510 -0.004 0.000 1.209 184 N CA -0.016 53.029 53.050 -0.007 0.000 1.154 184 N CB 0.050 38.481 38.487 -0.094 0.000 1.444 184 N HN 0.205 nan 8.380 nan 0.000 0.529 185 S N 0.302 116.050 115.700 0.080 0.000 2.596 185 S HA 0.490 4.965 4.470 0.008 0.000 0.270 185 S C 0.562 175.217 174.600 0.093 0.000 1.155 185 S CA -0.948 57.341 58.200 0.148 0.000 0.827 185 S CB 1.821 65.179 63.200 0.264 0.000 1.130 185 S HN 0.342 nan 8.310 nan 0.000 0.467 186 R N -0.209 120.347 120.500 0.093 0.000 2.189 186 R HA 0.290 4.635 4.340 0.008 0.000 0.203 186 R C -0.014 176.302 176.300 0.027 0.000 1.012 186 R CA 0.478 56.611 56.100 0.055 0.000 1.015 186 R CB 0.077 30.410 30.300 0.055 0.000 0.938 186 R HN 0.688 nan 8.270 nan 0.000 0.472 187 Q N 0.433 120.243 119.800 0.017 0.000 2.327 187 Q HA 0.388 4.733 4.340 0.008 0.000 0.265 187 Q C -1.857 174.069 176.000 -0.124 0.000 0.993 187 Q CA -0.231 55.514 55.803 -0.096 0.000 0.885 187 Q CB 1.596 30.251 28.738 -0.138 0.000 1.379 187 Q HN 0.049 nan 8.270 nan 0.000 0.408 188 I N 3.802 124.255 120.570 -0.195 0.000 2.530 188 I HA 0.473 4.647 4.170 0.008 0.000 0.297 188 I C -1.041 174.876 176.117 -0.332 0.000 1.011 188 I CA -1.006 60.209 61.300 -0.142 0.000 1.107 188 I CB 1.417 39.411 38.000 -0.010 0.000 1.285 188 I HN 0.635 nan 8.210 nan 0.000 0.436 189 Y N 5.583 125.908 120.300 0.042 0.000 2.364 189 Y HA 0.530 5.085 4.550 0.008 0.000 0.340 189 Y C -0.513 175.412 175.900 0.043 0.000 0.975 189 Y CA -0.839 57.274 58.100 0.021 0.000 1.089 189 Y CB 1.814 40.196 38.460 -0.129 0.000 1.192 189 Y HN 0.306 nan 8.280 nan 0.000 0.454 190 L N 4.467 125.834 121.223 0.241 0.000 2.298 190 L HA 0.399 4.744 4.340 0.008 0.000 0.284 190 L C -0.989 176.024 176.870 0.239 0.000 1.013 190 L CA -0.426 54.523 54.840 0.182 0.000 0.824 190 L CB 0.548 42.693 42.059 0.143 0.000 1.221 190 L HN 0.747 nan 8.230 nan 0.000 0.418 191 H N 6.198 125.302 119.070 0.057 0.000 2.581 191 H HA 0.570 5.131 4.556 0.008 0.000 0.308 191 H C -1.454 173.896 175.328 0.036 0.000 1.040 191 H CA -0.831 55.238 56.048 0.034 0.000 1.231 191 H CB 0.801 30.522 29.762 -0.067 0.000 1.396 191 H HN 0.607 nan 8.280 nan 0.000 0.467 192 L N 5.515 126.919 121.223 0.302 0.000 2.354 192 L HA 0.551 4.896 4.340 0.008 0.000 0.269 192 L C -0.915 176.071 176.870 0.194 0.000 1.005 192 L CA -1.199 53.775 54.840 0.223 0.000 0.819 192 L CB 2.281 44.561 42.059 0.369 0.000 1.311 192 L HN 0.375 nan 8.230 nan 0.000 0.423 193 V N 0.903 120.864 119.914 0.078 0.000 2.686 193 V HA 0.916 5.041 4.120 0.008 0.000 0.306 193 V C 0.108 176.239 176.094 0.061 0.000 1.065 193 V CA -0.338 61.918 62.300 -0.073 0.000 0.894 193 V CB 1.567 33.312 31.823 -0.131 0.000 1.004 193 V HN 1.026 nan 8.190 nan 0.000 0.424 194 G N 3.033 111.857 108.800 0.041 0.000 2.629 194 G HA2 -0.091 3.874 3.960 0.008 0.000 0.686 194 G HA3 -0.091 3.874 3.960 0.008 0.000 0.686 194 G C 0.268 175.463 174.900 0.490 0.000 1.232 194 G CA 0.250 45.465 45.100 0.191 0.000 0.803 194 G HN 0.921 nan 8.290 nan 0.000 0.638 195 E N -0.176 120.244 120.200 0.367 0.000 2.070 195 E HA -0.282 4.073 4.350 0.008 0.000 0.197 195 E C 2.274 179.006 176.600 0.221 0.000 1.004 195 E CA 2.000 58.596 56.400 0.328 0.000 0.805 195 E CB -0.058 29.763 29.700 0.202 0.000 0.744 195 E HN 0.630 nan 8.360 nan 0.000 0.451 196 Q N 0.013 119.916 119.800 0.173 0.000 2.050 196 Q HA -0.198 4.147 4.340 0.008 0.000 0.202 196 Q C 2.036 178.117 176.000 0.135 0.000 0.980 196 Q CA 1.511 57.388 55.803 0.123 0.000 0.840 196 Q CB 0.097 28.893 28.738 0.097 0.000 0.898 196 Q HN 0.038 nan 8.270 nan 0.000 0.424 197 K N 0.426 120.937 120.400 0.184 0.000 2.097 197 K HA -0.157 4.168 4.320 0.008 0.000 0.206 197 K C 2.080 178.786 176.600 0.176 0.000 1.049 197 K CA 0.712 57.113 56.287 0.190 0.000 0.933 197 K CB -0.506 32.134 32.500 0.232 0.000 0.717 197 K HN 0.248 nan 8.250 nan 0.000 0.442 198 L N 1.428 122.738 121.223 0.145 0.000 2.046 198 L HA -0.121 4.224 4.340 0.008 0.000 0.208 198 L C 2.046 178.905 176.870 -0.018 0.000 1.077 198 L CA 1.669 56.437 54.840 -0.120 0.000 0.747 198 L CB -0.632 41.125 42.059 -0.503 0.000 0.896 198 L HN 0.014 nan 8.230 nan 0.000 0.432 199 S N -1.149 114.558 115.700 0.012 0.000 2.370 199 S HA -0.166 4.309 4.470 0.008 0.000 0.226 199 S C 1.950 176.559 174.600 0.014 0.000 1.033 199 S CA 1.479 59.680 58.200 0.001 0.000 1.011 199 S CB -0.460 62.752 63.200 0.021 0.000 0.852 199 S HN 0.349 nan 8.310 nan 0.000 0.457 200 V N 0.669 120.616 119.914 0.055 0.000 2.427 200 V HA -0.154 3.971 4.120 0.008 0.000 0.248 200 V C 1.954 178.087 176.094 0.064 0.000 1.051 200 V CA 1.706 64.040 62.300 0.057 0.000 1.048 200 V CB -0.783 31.086 31.823 0.076 0.000 0.666 200 V HN 0.572 nan 8.190 nan 0.000 0.456 201 Y N 1.544 121.832 120.300 -0.020 0.000 2.145 201 Y HA -0.223 4.331 4.550 0.008 0.000 0.286 201 Y C 2.727 178.591 175.900 -0.060 0.000 1.145 201 Y CA 1.669 59.754 58.100 -0.025 0.000 1.148 201 Y CB -0.256 38.195 38.460 -0.015 0.000 0.981 201 Y HN 0.032 nan 8.280 nan 0.000 0.507 202 R N 0.674 121.052 120.500 -0.204 0.000 2.091 202 R HA -0.206 4.139 4.340 0.008 0.000 0.238 202 R C 2.201 178.368 176.300 -0.222 0.000 1.136 202 R CA 1.946 57.873 56.100 -0.289 0.000 0.959 202 R CB -0.993 29.204 30.300 -0.172 0.000 0.856 202 R HN 0.603 nan 8.270 nan 0.000 0.437 203 Q N -0.071 119.653 119.800 -0.126 0.000 2.096 203 Q HA -0.112 4.233 4.340 0.008 0.000 0.204 203 Q C 2.155 178.096 176.000 -0.099 0.000 0.982 203 Q CA 1.804 57.556 55.803 -0.085 0.000 0.850 203 Q CB -0.255 28.462 28.738 -0.034 0.000 0.901 203 Q HN 0.387 nan 8.270 nan 0.000 0.422 204 A N 0.926 123.676 122.820 -0.115 0.000 1.940 204 A HA -0.174 4.151 4.320 0.008 0.000 0.219 204 A C 1.998 179.493 177.584 -0.148 0.000 1.176 204 A CA 1.214 53.190 52.037 -0.101 0.000 0.631 204 A CB -0.683 18.277 19.000 -0.068 0.000 0.814 204 A HN 0.324 nan 8.150 nan 0.000 0.446 205 L N -0.648 120.418 121.223 -0.261 0.000 2.465 205 L HA -0.117 4.228 4.340 0.008 0.000 0.224 205 L C 2.102 178.889 176.870 -0.139 0.000 1.145 205 L CA 0.803 55.503 54.840 -0.234 0.000 0.834 205 L CB -0.497 41.354 42.059 -0.346 0.000 0.944 205 L HN 0.483 nan 8.230 nan 0.000 0.451 206 E N -0.794 119.337 120.200 -0.116 0.000 2.347 206 E HA -0.050 4.305 4.350 0.008 0.000 0.196 206 E C 0.759 177.329 176.600 -0.050 0.000 1.008 206 E CA 0.286 56.640 56.400 -0.077 0.000 0.852 206 E CB 0.268 29.928 29.700 -0.065 0.000 0.783 206 E HN 0.240 nan 8.360 nan 0.000 0.505 207 S N -0.134 115.540 115.700 -0.043 0.000 2.615 207 S HA 0.134 4.609 4.470 0.008 0.000 0.269 207 S C -1.545 173.046 174.600 -0.015 0.000 1.161 207 S CA -0.749 57.438 58.200 -0.021 0.000 0.817 207 S CB 1.298 64.492 63.200 -0.009 0.000 1.131 207 S HN 0.107 nan 8.310 nan 0.000 0.467 208 D N 0.471 120.870 120.400 -0.002 0.000 2.501 208 D HA 0.176 4.821 4.640 0.008 0.000 0.226 208 D C -0.262 176.047 176.300 0.016 0.000 1.198 208 D CA -0.234 53.769 54.000 0.005 0.000 0.830 208 D CB -0.041 40.761 40.800 0.005 0.000 1.014 208 D HN 0.341 nan 8.370 nan 0.000 0.496 209 D N 1.011 121.426 120.400 0.024 0.000 2.455 209 D HA -0.012 4.633 4.640 0.008 0.000 0.234 209 D C 1.324 177.645 176.300 0.035 0.000 1.224 209 D CA -0.191 53.839 54.000 0.051 0.000 0.999 209 D CB 0.922 41.757 40.800 0.059 0.000 1.072 209 D HN -0.121 nan 8.370 nan 0.000 0.514 210 V N 3.608 123.514 119.914 -0.014 0.000 2.407 210 V HA -0.263 3.862 4.120 0.008 0.000 0.248 210 V C 1.724 177.732 176.094 -0.145 0.000 1.055 210 V CA 1.630 63.870 62.300 -0.100 0.000 1.049 210 V CB -0.793 30.910 31.823 -0.201 0.000 0.662 210 V HN 0.629 nan 8.190 nan 0.000 0.455 211 H N 0.228 119.318 119.070 0.034 0.000 2.421 211 H HA 0.170 4.731 4.556 0.008 0.000 0.298 211 H C 1.497 176.860 175.328 0.059 0.000 1.087 211 H CA 0.870 56.943 56.048 0.042 0.000 1.330 211 H CB -0.263 29.514 29.762 0.025 0.000 1.388 211 H HN 0.551 nan 8.280 nan 0.000 0.526 215 I N 1.178 121.835 120.570 0.145 0.000 2.423 215 I HA -0.165 4.010 4.170 0.008 0.000 0.254 215 I C 1.915 178.112 176.117 0.134 0.000 1.151 215 I CA 1.676 63.046 61.300 0.117 0.000 1.421 215 I CB -0.009 38.027 38.000 0.059 0.000 1.079 215 I HN 0.019 nan 8.210 nan 0.000 0.431 216 R N 0.289 120.848 120.500 0.098 0.000 2.159 216 R HA -0.130 4.214 4.340 0.008 0.000 0.237 216 R C 2.282 178.630 176.300 0.081 0.000 1.131 216 R CA 1.209 57.350 56.100 0.068 0.000 0.982 216 R CB -0.613 29.706 30.300 0.032 0.000 0.868 216 R HN 0.490 nan 8.270 nan 0.000 0.453 217 A N 0.449 123.336 122.820 0.112 0.000 1.972 217 A HA -0.108 4.217 4.320 0.008 0.000 0.219 217 A C 2.236 179.912 177.584 0.152 0.000 1.169 217 A CA 1.328 53.425 52.037 0.100 0.000 0.635 217 A CB -0.212 18.817 19.000 0.049 0.000 0.810 217 A HN 0.130 nan 8.150 nan 0.000 0.446 218 V N -0.303 119.739 119.914 0.213 0.000 2.379 218 V HA -0.117 4.008 4.120 0.008 0.000 0.243 218 V C 2.434 178.604 176.094 0.126 0.000 1.035 218 V CA 1.498 63.905 62.300 0.178 0.000 1.035 218 V CB -0.577 31.351 31.823 0.174 0.000 0.673 218 V HN 0.552 nan 8.190 nan 0.000 0.457 219 L N 0.286 121.581 121.223 0.121 0.000 2.156 219 L HA -0.032 4.313 4.340 0.008 0.000 0.208 219 L C 2.538 179.453 176.870 0.075 0.000 1.095 219 L CA 1.356 56.263 54.840 0.111 0.000 0.770 219 L CB -0.656 41.470 42.059 0.112 0.000 0.914 219 L HN 0.350 nan 8.230 nan 0.000 0.439 220 A N -0.204 122.652 122.820 0.059 0.000 2.072 220 A HA -0.036 4.289 4.320 0.008 0.000 0.216 220 A C 1.088 178.695 177.584 0.037 0.000 1.156 220 A CA 0.121 52.181 52.037 0.037 0.000 0.701 220 A CB -0.289 18.726 19.000 0.025 0.000 0.816 220 A HN 0.468 nan 8.150 nan 0.000 0.458 221 Q N -0.875 118.954 119.800 0.048 0.000 2.368 221 Q HA 0.456 4.801 4.340 0.008 0.000 0.237 221 Q C 0.112 176.137 176.000 0.042 0.000 0.987 221 Q CA -0.160 55.668 55.803 0.042 0.000 0.896 221 Q CB 0.590 29.356 28.738 0.047 0.000 1.241 221 Q HN 0.158 nan 8.270 nan 0.000 0.485 222 R N 1.037 121.557 120.500 0.033 0.000 2.476 222 R HA 0.220 4.565 4.340 0.008 0.000 0.276 222 R C 0.436 176.753 176.300 0.028 0.000 0.941 222 R CA 0.034 56.153 56.100 0.031 0.000 1.088 222 R CB 0.413 30.727 30.300 0.024 0.000 1.216 222 R HN 0.702 nan 8.270 nan 0.000 0.533 223 K N 0.267 120.685 120.400 0.029 0.000 2.242 223 K HA 0.115 4.440 4.320 0.008 0.000 0.200 223 K C 0.133 176.750 176.600 0.029 0.000 1.050 223 K CA 0.788 57.090 56.287 0.026 0.000 0.981 223 K CB 0.572 33.087 32.500 0.024 0.000 0.795 223 K HN -0.119 nan 8.250 nan 0.000 0.477 224 T N 3.292 117.867 114.554 0.036 0.000 2.779 224 T HA 0.289 4.644 4.350 0.008 0.000 0.280 224 T C -2.723 171.993 174.700 0.027 0.000 0.987 224 T CA -1.792 60.329 62.100 0.035 0.000 0.966 224 T CB 1.939 70.838 68.868 0.051 0.000 0.933 224 T HN -0.149 nan 8.240 nan 0.000 0.442 225 P HA 0.255 nan 4.420 nan 0.000 0.268 225 P C -1.044 176.243 177.300 -0.023 0.000 1.204 225 P CA -0.301 62.798 63.100 -0.000 0.000 0.768 225 P CB 0.495 32.186 31.700 -0.015 0.000 0.842 226 V N 3.743 123.662 119.914 0.009 0.000 2.483 226 V HA 0.297 4.422 4.120 0.008 0.000 0.297 226 V C -0.515 175.616 176.094 0.062 0.000 1.027 226 V CA -0.437 61.873 62.300 0.017 0.000 0.855 226 V CB 1.916 33.784 31.823 0.076 0.000 0.995 226 V HN 0.401 nan 8.190 nan 0.000 0.424 227 D N 3.113 123.553 120.400 0.065 0.000 2.344 227 D HA 0.520 5.165 4.640 0.008 0.000 0.239 227 D C -0.457 176.059 176.300 0.361 0.000 1.064 227 D CA -0.147 53.993 54.000 0.234 0.000 0.829 227 D CB 2.187 43.228 40.800 0.402 0.000 1.129 227 D HN 0.274 nan 8.370 nan 0.000 0.506 228 V N 3.356 123.423 119.914 0.254 0.000 2.383 228 V HA 0.357 4.481 4.120 0.008 0.000 0.275 228 V C -0.481 175.686 176.094 0.122 0.000 1.036 228 V CA -0.517 61.897 62.300 0.189 0.000 0.889 228 V CB 0.220 32.065 31.823 0.037 0.000 0.985 228 V HN 0.367 nan 8.190 nan 0.000 0.459 229 F N 4.297 124.257 119.950 0.017 0.000 2.426 229 F HA 0.609 5.141 4.527 0.009 0.000 0.348 229 F C -0.286 175.587 175.800 0.122 0.000 1.124 229 F CA -0.842 57.189 58.000 0.051 0.000 1.008 229 F CB 1.556 40.554 39.000 -0.003 0.000 1.139 229 F HN 0.612 nan 8.300 nan 0.000 0.452 230 W N 3.243 124.537 121.300 -0.011 0.000 3.032 230 W HA 0.676 5.341 4.660 0.008 0.000 0.335 230 W C -1.457 175.141 176.519 0.131 0.000 1.154 230 W CA -0.771 56.599 57.345 0.042 0.000 1.204 230 W CB 2.043 31.489 29.460 -0.023 0.000 1.416 230 W HN 0.410 nan 8.180 nan 0.000 0.521 231 S N 2.967 118.069 115.700 -0.997 0.000 2.546 231 S HA 0.795 5.270 4.470 0.008 0.000 0.274 231 S C -0.423 173.151 174.600 -1.709 0.000 1.121 231 S CA -0.216 57.303 58.200 -1.136 0.000 0.887 231 S CB 1.025 63.972 63.200 -0.421 0.000 1.094 231 S HN 1.006 nan 8.310 nan 0.000 0.474 232 A N 0.000 122.013 122.820 -1.345 0.000 2.254 232 A HA 0.000 4.325 4.320 0.008 0.000 0.244 232 A CA 0.000 51.708 52.037 -0.548 0.000 0.836 232 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 232 A HN 0.000 nan 8.150 nan 0.000 0.486