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 3lrj_1_C DATA FIRST_RESID 9 DATA SEQUENCE FGTPFERVEL ALDALREGRG VMVLDXXXXX XEGDMIFPAE TMTVEQMALT DATA SEQUENCE IRHGSGIVCL CITEDRRKQL DLPMMVENNT SAYGTGFTVT IEAAEGVTTG DATA SEQUENCE VSAADRVTTV RAAIKDGAKP SDLNRPGHVF PLRAQAGGVL TRGGHTEATI DATA SEQUENCE DLMTLAGFKP AGVLCELTND DGTMARAPEC IAFAGQHNMA VVTIEDLVAY DATA SEQUENCE RQAH 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.808 175.800 0.013 0.000 0.967 9 F CA 0.000 58.005 58.000 0.009 0.000 1.383 9 F CB 0.000 39.004 39.000 0.007 0.000 1.145 10 G N 0.787 109.741 108.800 0.257 0.000 2.527 10 G HA2 -0.025 3.936 3.960 0.002 0.000 0.268 10 G HA3 -0.025 3.936 3.960 0.002 0.000 0.268 10 G C -0.055 174.913 174.900 0.113 0.000 1.175 10 G CA 0.653 45.846 45.100 0.154 0.000 0.962 10 G HN 1.146 nan 8.290 nan 0.000 0.560 11 T N -2.223 112.397 114.554 0.111 0.000 2.916 11 T HA 0.729 5.081 4.350 0.002 0.000 0.292 11 T C -1.513 173.212 174.700 0.042 0.000 1.055 11 T CA -0.589 61.558 62.100 0.078 0.000 1.009 11 T CB 2.591 71.554 68.868 0.159 0.000 1.118 11 T HN 0.347 nan 8.240 nan 0.000 0.497 12 P HA -0.104 nan 4.420 nan 0.000 0.216 12 P C 1.153 178.386 177.300 -0.112 0.000 1.167 12 P CA 1.455 64.430 63.100 -0.208 0.000 0.914 12 P CB -0.199 31.189 31.700 -0.520 0.000 0.793 13 F N -0.195 119.872 119.950 0.195 0.000 2.134 13 F HA -0.127 4.401 4.527 0.002 0.000 0.299 13 F C 2.378 178.314 175.800 0.227 0.000 1.097 13 F CA 1.284 59.476 58.000 0.321 0.000 1.264 13 F CB -1.404 37.738 39.000 0.237 0.000 1.001 13 F HN 0.008 nan 8.300 nan 0.000 0.479 14 E N 0.195 120.582 120.200 0.311 0.000 2.031 14 E HA -0.205 4.146 4.350 0.002 0.000 0.193 14 E C 2.359 179.033 176.600 0.124 0.000 0.994 14 E CA 1.199 57.715 56.400 0.193 0.000 0.800 14 E CB -0.236 29.555 29.700 0.151 0.000 0.752 14 E HN 0.373 nan 8.360 nan 0.000 0.447 15 R N 0.435 120.994 120.500 0.098 0.000 2.091 15 R HA -0.133 4.208 4.340 0.002 0.000 0.238 15 R C 2.479 178.780 176.300 0.002 0.000 1.136 15 R CA 1.229 57.360 56.100 0.052 0.000 0.959 15 R CB -0.420 29.914 30.300 0.057 0.000 0.856 15 R HN 0.071 nan 8.270 nan 0.000 0.437 16 V N 0.974 120.877 119.914 -0.018 0.000 2.261 16 V HA -0.253 3.868 4.120 0.002 0.000 0.246 16 V C 2.007 177.996 176.094 -0.174 0.000 1.047 16 V CA 1.994 64.195 62.300 -0.165 0.000 1.015 16 V CB -0.438 31.159 31.823 -0.375 0.000 0.642 16 V HN 0.294 nan 8.190 nan 0.000 0.446 17 E N -0.433 119.728 120.200 -0.065 0.000 2.110 17 E HA -0.196 4.155 4.350 0.002 0.000 0.193 17 E C 2.001 178.593 176.600 -0.013 0.000 0.988 17 E CA 0.831 57.216 56.400 -0.025 0.000 0.804 17 E CB -0.213 29.547 29.700 0.100 0.000 0.745 17 E HN 0.296 nan 8.360 nan 0.000 0.458 18 L N 0.145 121.371 121.223 0.005 0.000 2.083 18 L HA -0.074 4.267 4.340 0.002 0.000 0.209 18 L C 2.030 178.890 176.870 -0.017 0.000 1.083 18 L CA 1.842 56.685 54.840 0.004 0.000 0.752 18 L CB -1.030 41.038 42.059 0.015 0.000 0.899 18 L HN 0.128 nan 8.230 nan 0.000 0.433 19 A N -1.030 121.767 122.820 -0.037 0.000 1.873 19 A HA -0.172 4.149 4.320 0.002 0.000 0.215 19 A C 2.091 179.650 177.584 -0.042 0.000 1.186 19 A CA 1.507 53.514 52.037 -0.051 0.000 0.616 19 A CB -0.754 18.203 19.000 -0.072 0.000 0.823 19 A HN 0.330 nan 8.150 nan 0.000 0.442 20 L N 0.425 121.615 121.223 -0.054 0.000 2.129 20 L HA -0.223 4.118 4.340 0.002 0.000 0.212 20 L C 1.857 178.734 176.870 0.011 0.000 1.087 20 L CA 2.021 56.846 54.840 -0.026 0.000 0.757 20 L CB -0.983 41.039 42.059 -0.062 0.000 0.896 20 L HN 0.348 nan 8.230 nan 0.000 0.434 21 D N -0.634 119.767 120.400 0.002 0.000 2.077 21 D HA -0.119 4.522 4.640 0.002 0.000 0.196 21 D C 2.278 178.594 176.300 0.026 0.000 0.986 21 D CA 1.475 55.484 54.000 0.014 0.000 0.829 21 D CB -0.365 40.440 40.800 0.008 0.000 0.983 21 D HN 0.248 nan 8.370 nan 0.000 0.453 22 A N 1.055 123.879 122.820 0.008 0.000 1.896 22 A HA -0.252 4.069 4.320 0.002 0.000 0.220 22 A C 2.399 179.998 177.584 0.024 0.000 1.206 22 A CA 1.700 53.736 52.037 -0.001 0.000 0.647 22 A CB -1.152 17.827 19.000 -0.036 0.000 0.828 22 A HN 0.278 nan 8.150 nan 0.000 0.455 23 L N -1.484 119.763 121.223 0.039 0.000 2.013 23 L HA -0.257 4.084 4.340 0.002 0.000 0.212 23 L C 2.931 179.962 176.870 0.268 0.000 1.073 23 L CA 1.955 56.860 54.840 0.108 0.000 0.753 23 L CB -0.591 41.560 42.059 0.153 0.000 0.890 23 L HN 0.410 nan 8.230 nan 0.000 0.432 24 R N 0.222 120.862 120.500 0.234 0.000 2.092 24 R HA -0.138 4.203 4.340 0.002 0.000 0.231 24 R C 1.779 178.165 176.300 0.144 0.000 1.119 24 R CA 1.123 57.338 56.100 0.192 0.000 0.970 24 R CB -0.218 30.108 30.300 0.043 0.000 0.864 24 R HN 0.469 nan 8.270 nan 0.000 0.440 25 E N -0.167 120.092 120.200 0.098 0.000 2.512 25 E HA 0.026 4.377 4.350 0.002 0.000 0.195 25 E C 0.621 177.275 176.600 0.090 0.000 1.083 25 E CA 0.325 56.769 56.400 0.074 0.000 0.873 25 E CB 0.226 29.953 29.700 0.046 0.000 0.897 25 E HN 0.488 nan 8.360 nan 0.000 0.514 26 G N 1.914 110.789 108.800 0.126 0.000 2.221 26 G HA2 -0.343 3.618 3.960 0.002 0.000 0.265 26 G HA3 -0.343 3.618 3.960 0.002 0.000 0.265 26 G C 0.064 175.032 174.900 0.115 0.000 1.041 26 G CA 0.312 45.487 45.100 0.125 0.000 0.807 26 G HN 0.182 nan 8.290 nan 0.000 0.502 27 R N -0.683 119.857 120.500 0.066 0.000 2.705 27 R HA 0.663 5.004 4.340 0.002 0.000 0.246 27 R C 0.953 177.183 176.300 -0.116 0.000 1.142 27 R CA -0.212 55.908 56.100 0.033 0.000 1.114 27 R CB 0.748 31.049 30.300 0.001 0.000 1.256 27 R HN 0.273 nan 8.270 nan 0.000 0.536 28 G N -0.198 108.437 108.800 -0.275 0.000 2.462 28 G HA2 0.485 4.446 3.960 0.002 0.000 0.319 28 G HA3 0.485 4.446 3.960 0.002 0.000 0.319 28 G C -1.062 173.589 174.900 -0.414 0.000 1.171 28 G CA -0.425 44.214 45.100 -0.768 0.000 0.920 28 G HN 0.226 nan 8.290 nan 0.000 0.499 29 V N 1.342 120.999 119.914 -0.429 0.000 2.604 29 V HA 0.410 4.531 4.120 0.002 0.000 0.305 29 V C -0.299 175.703 176.094 -0.152 0.000 1.043 29 V CA -0.745 61.426 62.300 -0.215 0.000 0.888 29 V CB 1.838 33.566 31.823 -0.158 0.000 0.995 29 V HN 0.773 nan 8.190 nan 0.000 0.429 30 M N 6.509 126.070 119.600 -0.066 0.000 2.151 30 M HA 0.449 4.930 4.480 0.002 0.000 0.349 30 M C -0.963 175.343 176.300 0.010 0.000 1.284 30 M CA 0.017 55.316 55.300 -0.001 0.000 1.173 30 M CB 0.717 33.343 32.600 0.044 0.000 1.469 30 M HN 0.355 nan 8.290 nan 0.000 0.439 31 V N 7.436 127.371 119.914 0.036 0.000 2.406 31 V HA 0.428 4.549 4.120 0.002 0.000 0.272 31 V C 0.017 176.186 176.094 0.125 0.000 1.043 31 V CA -0.422 61.914 62.300 0.061 0.000 0.915 31 V CB 0.552 32.426 31.823 0.085 0.000 0.988 31 V HN 0.801 nan 8.190 nan 0.000 0.466 32 L N 5.122 126.379 121.223 0.057 0.000 2.303 32 L HA 0.868 5.209 4.340 0.002 0.000 0.266 32 L C -0.681 176.178 176.870 -0.019 0.000 1.011 32 L CA -0.749 54.137 54.840 0.076 0.000 0.818 32 L CB 2.205 44.299 42.059 0.058 0.000 1.326 32 L HN 0.741 nan 8.230 nan 0.000 0.435 41 G N 2.683 111.471 108.800 -0.021 0.000 2.416 41 G HA2 0.521 4.482 3.960 0.002 0.000 0.324 41 G HA3 0.521 4.482 3.960 0.002 0.000 0.324 41 G C -1.069 173.787 174.900 -0.073 0.000 1.194 41 G CA -0.463 44.643 45.100 0.009 0.000 0.922 41 G HN 0.373 nan 8.290 nan 0.000 0.467 42 D N 2.167 122.539 120.400 -0.046 0.000 2.414 42 D HA 0.321 4.962 4.640 0.002 0.000 0.232 42 D C 0.587 176.888 176.300 0.001 0.000 1.070 42 D CA -0.163 53.789 54.000 -0.080 0.000 0.839 42 D CB 1.527 42.242 40.800 -0.142 0.000 1.079 42 D HN 0.250 nan 8.370 nan 0.000 0.521 43 M N 2.527 122.142 119.600 0.025 0.000 2.251 43 M HA 0.216 4.697 4.480 0.002 0.000 0.343 43 M C 0.387 176.722 176.300 0.057 0.000 1.245 43 M CA 0.472 55.811 55.300 0.065 0.000 1.061 43 M CB 0.244 32.981 32.600 0.228 0.000 1.723 43 M HN 0.408 nan 8.290 nan 0.000 0.449 44 I N -0.681 119.816 120.570 -0.121 0.000 2.894 44 I HA 0.777 4.949 4.170 0.002 0.000 0.302 44 I C -1.845 174.072 176.117 -0.333 0.000 1.188 44 I CA -0.844 60.429 61.300 -0.046 0.000 1.014 44 I CB 2.198 40.175 38.000 -0.039 0.000 1.242 44 I HN 0.513 nan 8.210 nan 0.000 0.430 45 F N 2.465 122.381 119.950 -0.056 0.000 2.613 45 F HA 0.633 5.161 4.527 0.001 0.000 0.310 45 F C -2.553 173.144 175.800 -0.172 0.000 1.085 45 F CA -2.365 55.578 58.000 -0.095 0.000 0.945 45 F CB 1.848 40.805 39.000 -0.071 0.000 1.298 45 F HN 0.236 nan 8.300 nan 0.000 0.455 46 P HA 0.069 nan 4.420 nan 0.000 0.263 46 P C 0.122 177.318 177.300 -0.174 0.000 1.195 46 P CA 0.399 63.262 63.100 -0.396 0.000 0.762 46 P CB 0.773 31.936 31.700 -0.895 0.000 0.799 47 A N 4.788 127.527 122.820 -0.135 0.000 1.948 47 A HA -0.254 4.067 4.320 0.002 0.000 0.220 47 A C 1.776 179.323 177.584 -0.062 0.000 1.177 47 A CA 1.671 53.671 52.037 -0.062 0.000 0.636 47 A CB -0.904 18.075 19.000 -0.036 0.000 0.815 47 A HN 0.620 nan 8.150 nan 0.000 0.449 48 E N -0.742 119.404 120.200 -0.090 0.000 2.150 48 E HA -0.126 4.225 4.350 0.002 0.000 0.193 48 E C 1.901 178.504 176.600 0.004 0.000 0.985 48 E CA 1.560 57.954 56.400 -0.010 0.000 0.814 48 E CB -0.358 29.391 29.700 0.083 0.000 0.752 48 E HN 0.836 nan 8.360 nan 0.000 0.466 49 T N -1.856 112.677 114.554 -0.035 0.000 3.022 49 T HA 0.167 4.518 4.350 0.002 0.000 0.250 49 T C 0.890 175.596 174.700 0.010 0.000 1.060 49 T CA -0.362 61.749 62.100 0.019 0.000 1.013 49 T CB 0.073 68.967 68.868 0.044 0.000 0.982 49 T HN -0.060 nan 8.240 nan 0.000 0.508 50 M N 4.094 123.683 119.600 -0.019 0.000 2.248 50 M HA 0.233 4.714 4.480 0.002 0.000 0.345 50 M C 0.229 176.477 176.300 -0.086 0.000 1.243 50 M CA 0.205 55.463 55.300 -0.071 0.000 1.090 50 M CB 0.707 33.226 32.600 -0.134 0.000 1.683 50 M HN 0.435 nan 8.290 nan 0.000 0.450 51 T N 1.100 115.585 114.554 -0.115 0.000 2.945 51 T HA 0.381 4.732 4.350 0.002 0.000 0.286 51 T C 0.988 175.619 174.700 -0.115 0.000 1.025 51 T CA -1.163 60.887 62.100 -0.084 0.000 1.039 51 T CB 1.373 70.212 68.868 -0.049 0.000 1.068 51 T HN 0.515 nan 8.240 nan 0.000 0.497 52 V N 1.382 121.251 119.914 -0.076 0.000 2.282 52 V HA -0.184 3.938 4.120 0.002 0.000 0.249 52 V C 2.806 178.855 176.094 -0.075 0.000 1.057 52 V CA 2.473 64.730 62.300 -0.072 0.000 1.032 52 V CB -1.120 30.675 31.823 -0.046 0.000 0.645 52 V HN 1.100 nan 8.190 nan 0.000 0.447 53 E N -0.086 120.080 120.200 -0.057 0.000 2.097 53 E HA -0.315 4.037 4.350 0.002 0.000 0.196 53 E C 2.248 178.805 176.600 -0.070 0.000 1.000 53 E CA 1.905 58.281 56.400 -0.040 0.000 0.804 53 E CB -0.106 29.585 29.700 -0.014 0.000 0.740 53 E HN 0.735 nan 8.360 nan 0.000 0.454 54 Q N -0.390 119.323 119.800 -0.145 0.000 2.083 54 Q HA -0.159 4.182 4.340 0.002 0.000 0.198 54 Q C 2.190 177.985 176.000 -0.342 0.000 0.969 54 Q CA 1.484 57.108 55.803 -0.298 0.000 0.838 54 Q CB -0.174 28.231 28.738 -0.554 0.000 0.900 54 Q HN 0.299 nan 8.270 nan 0.000 0.436 55 M N 1.102 120.537 119.600 -0.275 0.000 2.108 55 M HA -0.133 4.348 4.480 0.002 0.000 0.261 55 M C 1.985 178.223 176.300 -0.104 0.000 1.066 55 M CA 1.911 57.096 55.300 -0.192 0.000 1.107 55 M CB -0.539 31.981 32.600 -0.134 0.000 1.356 55 M HN 0.153 nan 8.290 nan 0.000 0.406 56 A N 0.118 122.892 122.820 -0.077 0.000 1.865 56 A HA -0.164 4.158 4.320 0.002 0.000 0.217 56 A C 2.168 179.745 177.584 -0.012 0.000 1.191 56 A CA 1.976 53.990 52.037 -0.038 0.000 0.623 56 A CB -1.414 17.571 19.000 -0.025 0.000 0.826 56 A HN 0.616 nan 8.150 nan 0.000 0.444 57 L N -0.023 121.200 121.223 0.002 0.000 2.051 57 L HA -0.179 4.162 4.340 0.002 0.000 0.214 57 L C 2.625 179.559 176.870 0.107 0.000 1.076 57 L CA 3.106 57.995 54.840 0.082 0.000 0.758 57 L CB -1.062 41.033 42.059 0.060 0.000 0.890 57 L HN 0.505 nan 8.230 nan 0.000 0.433 58 T N -1.814 112.758 114.554 0.030 0.000 2.904 58 T HA -0.082 4.269 4.350 0.002 0.000 0.267 58 T C 1.946 176.660 174.700 0.023 0.000 1.059 58 T CA 1.409 63.539 62.100 0.051 0.000 1.137 58 T CB -0.392 68.499 68.868 0.038 0.000 0.879 58 T HN 0.418 nan 8.240 nan 0.000 0.467 59 I N 0.701 121.271 120.570 -0.000 0.000 2.439 59 I HA 0.009 4.181 4.170 0.002 0.000 0.251 59 I C 2.808 178.903 176.117 -0.037 0.000 1.139 59 I CA 0.994 62.289 61.300 -0.009 0.000 1.438 59 I CB -0.330 37.663 38.000 -0.010 0.000 1.085 59 I HN 0.193 nan 8.210 nan 0.000 0.427 60 R N 0.786 121.257 120.500 -0.049 0.000 2.115 60 R HA -0.131 4.210 4.340 0.002 0.000 0.226 60 R C 1.328 177.439 176.300 -0.316 0.000 1.100 60 R CA 1.907 57.913 56.100 -0.157 0.000 0.980 60 R CB -0.394 29.825 30.300 -0.135 0.000 0.875 60 R HN 0.432 nan 8.270 nan 0.000 0.445 61 H N -1.879 117.157 119.070 -0.057 0.000 3.233 61 H HA 0.418 4.975 4.556 0.002 0.000 0.263 61 H C 0.337 175.557 175.328 -0.180 0.000 1.168 61 H CA 0.136 56.097 56.048 -0.145 0.000 1.159 61 H CB 1.066 30.663 29.762 -0.274 0.000 1.593 61 H HN 0.296 nan 8.280 nan 0.000 0.580 62 G N -0.232 108.555 108.800 -0.022 0.000 2.532 62 G HA2 0.189 4.150 3.960 0.002 0.000 0.291 62 G HA3 0.189 4.150 3.960 0.002 0.000 0.291 62 G C 1.085 175.956 174.900 -0.049 0.000 1.349 62 G CA -0.005 45.070 45.100 -0.041 0.000 1.038 62 G HN 0.294 nan 8.290 nan 0.000 0.518 63 S N -1.846 113.824 115.700 -0.051 0.000 2.555 63 S HA 0.201 4.672 4.470 0.002 0.000 0.230 63 S C 2.019 176.596 174.600 -0.039 0.000 0.978 63 S CA 1.093 59.261 58.200 -0.055 0.000 0.934 63 S CB -0.235 62.923 63.200 -0.070 0.000 0.766 63 S HN 2.332 nan 8.310 nan 0.000 0.533 64 G N 1.366 110.157 108.800 -0.015 0.000 2.245 64 G HA2 -0.276 3.685 3.960 0.002 0.000 0.264 64 G HA3 -0.276 3.685 3.960 0.002 0.000 0.264 64 G C 0.157 175.090 174.900 0.055 0.000 0.985 64 G CA 0.361 45.473 45.100 0.020 0.000 0.625 64 G HN 0.661 nan 8.290 nan 0.000 0.536 65 I N 2.085 122.644 120.570 -0.019 0.000 2.227 65 I HA 0.303 4.475 4.170 0.002 0.000 0.297 65 I C 0.306 176.446 176.117 0.038 0.000 1.173 65 I CA -0.465 60.765 61.300 -0.116 0.000 1.356 65 I CB 0.821 38.642 38.000 -0.298 0.000 1.485 65 I HN -0.110 nan 8.210 nan 0.000 0.604 66 V N 5.260 125.336 119.914 0.270 0.000 2.348 66 V HA 0.187 4.308 4.120 0.002 0.000 0.270 66 V C 0.291 176.596 176.094 0.352 0.000 1.037 66 V CA -0.416 62.029 62.300 0.242 0.000 0.872 66 V CB 0.784 32.708 31.823 0.168 0.000 1.002 66 V HN 0.724 nan 8.190 nan 0.000 0.464 67 C N 5.623 125.062 119.300 0.232 0.000 2.365 67 C HA 0.622 5.083 4.460 0.002 0.000 0.349 67 C C 0.199 175.261 174.990 0.121 0.000 1.191 67 C CA -0.736 58.417 59.018 0.225 0.000 2.114 67 C CB 1.122 28.936 27.740 0.124 0.000 2.367 67 C HN 0.762 nan 8.230 nan 0.000 0.530 68 L N 3.114 124.396 121.223 0.099 0.000 2.335 68 L HA 0.430 4.771 4.340 0.002 0.000 0.268 68 L C -0.176 176.709 176.870 0.025 0.000 1.037 68 L CA 0.008 54.878 54.840 0.050 0.000 0.895 68 L CB -0.313 41.769 42.059 0.037 0.000 1.266 68 L HN 0.859 nan 8.230 nan 0.000 0.439 69 C N 5.916 125.221 119.300 0.010 0.000 2.596 69 C HA 0.356 4.817 4.460 0.002 0.000 0.414 69 C C 0.778 175.768 174.990 0.001 0.000 1.396 69 C CA -0.409 58.605 59.018 -0.007 0.000 1.698 69 C CB -1.865 25.870 27.740 -0.009 0.000 2.572 69 C HN 0.811 nan 8.230 nan 0.000 0.604 70 I N 0.961 121.531 120.570 -0.000 0.000 3.343 70 I HA 0.772 4.944 4.170 0.002 0.000 0.315 70 I C 0.013 176.135 176.117 0.008 0.000 1.153 70 I CA -0.551 60.754 61.300 0.008 0.000 0.952 70 I CB 1.932 39.939 38.000 0.013 0.000 1.287 70 I HN 0.525 nan 8.210 nan 0.000 0.472 71 T N -2.058 112.504 114.554 0.013 0.000 2.934 71 T HA 0.293 4.644 4.350 0.002 0.000 0.283 71 T C 0.682 175.391 174.700 0.014 0.000 1.005 71 T CA -0.143 61.966 62.100 0.014 0.000 1.041 71 T CB 1.856 70.735 68.868 0.018 0.000 1.042 71 T HN 0.850 nan 8.240 nan 0.000 0.505 72 E N 0.478 120.687 120.200 0.014 0.000 2.219 72 E HA -0.202 4.150 4.350 0.002 0.000 0.198 72 E C 1.307 177.917 176.600 0.016 0.000 0.998 72 E CA 1.773 58.182 56.400 0.015 0.000 0.818 72 E CB -0.365 29.344 29.700 0.015 0.000 0.741 72 E HN 0.697 nan 8.360 nan 0.000 0.477 73 D N -0.821 119.588 120.400 0.016 0.000 2.183 73 D HA -0.068 4.573 4.640 0.002 0.000 0.205 73 D C 1.909 178.219 176.300 0.017 0.000 0.962 73 D CA 0.653 54.663 54.000 0.016 0.000 0.849 73 D CB -0.107 40.703 40.800 0.017 0.000 0.978 73 D HN 0.057 nan 8.370 nan 0.000 0.488 74 R N 1.796 122.307 120.500 0.018 0.000 2.096 74 R HA -0.052 4.289 4.340 0.002 0.000 0.235 74 R C 2.069 178.379 176.300 0.016 0.000 1.127 74 R CA 1.076 57.186 56.100 0.017 0.000 0.968 74 R CB -0.361 29.950 30.300 0.019 0.000 0.861 74 R HN 0.014 nan 8.270 nan 0.000 0.440 75 R N 0.521 121.031 120.500 0.017 0.000 2.073 75 R HA -0.097 4.244 4.340 0.002 0.000 0.234 75 R C 1.771 178.082 176.300 0.017 0.000 1.134 75 R CA 1.835 57.946 56.100 0.018 0.000 0.952 75 R CB -0.122 30.189 30.300 0.020 0.000 0.850 75 R HN 0.187 nan 8.270 nan 0.000 0.433 76 K N 0.273 120.682 120.400 0.016 0.000 2.097 76 K HA -0.209 4.112 4.320 0.002 0.000 0.206 76 K C 2.223 178.831 176.600 0.013 0.000 1.049 76 K CA 1.555 57.850 56.287 0.015 0.000 0.933 76 K CB -0.121 32.387 32.500 0.014 0.000 0.717 76 K HN 0.316 nan 8.250 nan 0.000 0.442 77 Q N 0.894 120.702 119.800 0.014 0.000 2.084 77 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 77 Q C 1.843 177.850 176.000 0.011 0.000 0.978 77 Q CA 1.282 57.093 55.803 0.012 0.000 0.844 77 Q CB 0.073 28.819 28.738 0.013 0.000 0.898 77 Q HN 0.293 nan 8.270 nan 0.000 0.426 78 L N 0.047 121.277 121.223 0.012 0.000 2.492 78 L HA 0.037 4.378 4.340 0.002 0.000 0.223 78 L C 0.123 176.999 176.870 0.011 0.000 1.132 78 L CA 0.165 55.012 54.840 0.011 0.000 0.850 78 L CB 0.123 42.188 42.059 0.011 0.000 0.966 78 L HN 0.277 nan 8.230 nan 0.000 0.454 79 D N 1.010 121.418 120.400 0.012 0.000 2.872 79 D HA -0.186 4.455 4.640 0.002 0.000 0.248 79 D C -0.766 175.543 176.300 0.014 0.000 1.104 79 D CA 0.494 54.501 54.000 0.013 0.000 0.784 79 D CB -1.052 39.755 40.800 0.010 0.000 1.036 79 D HN 0.130 nan 8.370 nan 0.000 0.426 80 L N 1.340 122.574 121.223 0.018 0.000 2.295 80 L HA 0.537 4.878 4.340 0.002 0.000 0.281 80 L C -1.855 175.032 176.870 0.028 0.000 1.018 80 L CA -1.853 53.001 54.840 0.023 0.000 0.841 80 L CB 1.532 43.607 42.059 0.027 0.000 1.218 80 L HN -0.021 nan 8.230 nan 0.000 0.424 81 P HA 0.131 nan 4.420 nan 0.000 0.272 81 P C -0.374 176.951 177.300 0.043 0.000 1.230 81 P CA -0.461 62.658 63.100 0.031 0.000 0.788 81 P CB 0.460 32.176 31.700 0.026 0.000 0.949 82 M N 2.520 122.147 119.600 0.045 0.000 2.238 82 M HA 0.079 4.560 4.480 0.002 0.000 0.350 82 M C 1.720 178.058 176.300 0.064 0.000 1.321 82 M CA 0.318 55.654 55.300 0.061 0.000 1.097 82 M CB -0.226 32.407 32.600 0.055 0.000 1.713 82 M HN 0.571 nan 8.290 nan 0.000 0.455 83 M N 3.876 123.528 119.600 0.088 0.000 2.113 83 M HA -0.153 4.328 4.480 0.002 0.000 0.255 83 M C 0.405 176.736 176.300 0.052 0.000 1.073 83 M CA 1.809 57.154 55.300 0.074 0.000 1.091 83 M CB 0.209 32.867 32.600 0.097 0.000 1.309 83 M HN 0.535 nan 8.290 nan 0.000 0.407 84 V N -1.092 118.858 119.914 0.060 0.000 2.630 84 V HA 0.275 4.396 4.120 0.002 0.000 0.305 84 V C 0.681 176.799 176.094 0.040 0.000 1.046 84 V CA -0.491 61.835 62.300 0.043 0.000 0.934 84 V CB 1.457 33.307 31.823 0.045 0.000 1.003 84 V HN 0.620 nan 8.190 nan 0.000 0.451 85 E N 2.901 123.118 120.200 0.029 0.000 2.076 85 E HA -0.104 4.247 4.350 0.002 0.000 0.190 85 E C 0.610 177.226 176.600 0.025 0.000 0.979 85 E CA 1.082 57.497 56.400 0.025 0.000 0.807 85 E CB -0.002 29.709 29.700 0.019 0.000 0.761 85 E HN 0.737 nan 8.360 nan 0.000 0.454 86 N N 1.545 120.260 118.700 0.024 0.000 2.626 86 N HA 0.034 4.775 4.740 0.002 0.000 0.242 86 N C -1.338 174.189 175.510 0.028 0.000 1.005 86 N CA -0.567 52.496 53.050 0.023 0.000 0.905 86 N CB 0.765 39.262 38.487 0.016 0.000 1.128 86 N HN 0.019 nan 8.380 nan 0.000 0.512 87 N N 1.909 120.631 118.700 0.037 0.000 2.452 87 N HA -0.021 4.720 4.740 0.002 0.000 0.266 87 N C 0.324 175.856 175.510 0.037 0.000 1.209 87 N CA 0.522 53.601 53.050 0.049 0.000 0.929 87 N CB 0.735 39.260 38.487 0.063 0.000 1.063 87 N HN 0.707 nan 8.380 nan 0.000 0.472 88 T N -1.169 113.406 114.554 0.035 0.000 3.040 88 T HA 0.079 4.430 4.350 0.002 0.000 0.266 88 T C 0.777 175.490 174.700 0.021 0.000 1.005 88 T CA -0.342 61.770 62.100 0.020 0.000 0.906 88 T CB -0.308 68.567 68.868 0.011 0.000 1.082 88 T HN 0.408 nan 8.240 nan 0.000 0.531 89 S N 1.101 116.831 115.700 0.050 0.000 2.566 89 S HA 0.463 4.934 4.470 0.002 0.000 0.280 89 S C 1.742 176.360 174.600 0.031 0.000 1.343 89 S CA -0.150 58.092 58.200 0.071 0.000 1.036 89 S CB 0.690 63.977 63.200 0.145 0.000 0.866 89 S HN 0.557 nan 8.310 nan 0.000 0.526 90 A N 1.554 124.369 122.820 -0.008 0.000 2.178 90 A HA 0.048 4.369 4.320 0.002 0.000 0.218 90 A C 0.987 178.288 177.584 -0.472 0.000 1.157 90 A CA 0.965 52.851 52.037 -0.251 0.000 0.689 90 A CB -0.809 17.978 19.000 -0.355 0.000 0.787 90 A HN 0.943 nan 8.150 nan 0.000 0.465 91 Y N -1.839 118.484 120.300 0.037 0.000 2.626 91 Y HA 0.388 4.937 4.550 -0.000 0.000 0.248 91 Y C 1.479 177.397 175.900 0.030 0.000 1.147 91 Y CA -0.322 57.798 58.100 0.033 0.000 1.219 91 Y CB 0.142 38.625 38.460 0.039 0.000 1.279 91 Y HN 0.310 nan 8.280 nan 0.000 0.541 92 G N 0.983 109.866 108.800 0.138 0.000 2.366 92 G HA2 -0.345 3.616 3.960 0.002 0.000 0.299 92 G HA3 -0.345 3.616 3.960 0.002 0.000 0.299 92 G C 0.915 175.880 174.900 0.108 0.000 1.020 92 G CA 0.924 46.086 45.100 0.103 0.000 1.026 92 G HN 0.392 nan 8.290 nan 0.000 0.512 93 T N -0.404 114.239 114.554 0.147 0.000 2.699 93 T HA 0.162 4.513 4.350 0.002 0.000 0.268 93 T C 2.270 176.922 174.700 -0.080 0.000 1.036 93 T CA 2.027 64.160 62.100 0.054 0.000 1.147 93 T CB -0.271 68.666 68.868 0.115 0.000 0.862 93 T HN 2.230 nan 8.240 nan 0.000 0.446 94 G N 1.131 109.941 108.800 0.017 0.000 2.270 94 G HA2 -0.164 3.797 3.960 0.002 0.000 0.224 94 G HA3 -0.164 3.797 3.960 0.002 0.000 0.224 94 G C -0.132 174.734 174.900 -0.056 0.000 1.079 94 G CA -0.740 44.356 45.100 -0.006 0.000 0.807 94 G HN 0.423 nan 8.290 nan 0.000 0.492 95 F N 1.436 121.412 119.950 0.043 0.000 2.471 95 F HA 0.507 5.036 4.527 0.003 0.000 0.353 95 F C 1.699 177.528 175.800 0.049 0.000 1.113 95 F CA 0.723 58.756 58.000 0.054 0.000 1.262 95 F CB 0.870 39.905 39.000 0.058 0.000 1.146 95 F HN 0.303 nan 8.300 nan 0.000 0.578 96 T N -0.887 113.802 114.554 0.224 0.000 2.920 96 T HA 0.527 4.878 4.350 0.002 0.000 0.292 96 T C -0.142 174.650 174.700 0.153 0.000 1.093 96 T CA -0.916 61.271 62.100 0.146 0.000 0.944 96 T CB 0.564 69.486 68.868 0.091 0.000 1.605 96 T HN 0.244 nan 8.240 nan 0.000 0.590 97 V N 2.569 122.539 119.914 0.093 0.000 2.572 97 V HA 0.310 4.431 4.120 0.002 0.000 0.291 97 V C 1.438 177.567 176.094 0.059 0.000 1.039 97 V CA -0.162 62.178 62.300 0.066 0.000 1.055 97 V CB 0.567 32.411 31.823 0.035 0.000 0.969 97 V HN 1.222 nan 8.190 nan 0.000 0.482 98 T N 4.452 119.031 114.554 0.042 0.000 2.748 98 T HA 0.563 4.914 4.350 0.002 0.000 0.304 98 T C -0.290 174.367 174.700 -0.072 0.000 1.041 98 T CA -0.280 61.806 62.100 -0.023 0.000 1.033 98 T CB 0.674 69.483 68.868 -0.098 0.000 0.995 98 T HN 0.643 nan 8.240 nan 0.000 0.536 99 I N -2.661 117.830 120.570 -0.133 0.000 2.969 99 I HA 0.889 5.060 4.170 0.002 0.000 0.307 99 I C -1.077 174.983 176.117 -0.094 0.000 1.149 99 I CA -1.403 59.844 61.300 -0.089 0.000 1.008 99 I CB 2.464 40.432 38.000 -0.054 0.000 1.232 99 I HN 0.557 nan 8.210 nan 0.000 0.435 100 E N 2.424 122.595 120.200 -0.048 0.000 2.292 100 E HA 0.696 5.047 4.350 0.002 0.000 0.272 100 E C -0.797 175.792 176.600 -0.019 0.000 0.881 100 E CA -0.726 55.660 56.400 -0.023 0.000 0.754 100 E CB 2.267 31.971 29.700 0.007 0.000 1.201 100 E HN 0.894 nan 8.360 nan 0.000 0.425 101 A N 2.945 125.754 122.820 -0.019 0.000 2.561 101 A HA 0.299 4.621 4.320 0.002 0.000 0.251 101 A C 1.151 178.728 177.584 -0.011 0.000 1.062 101 A CA 0.855 52.883 52.037 -0.015 0.000 0.761 101 A CB -0.081 18.909 19.000 -0.017 0.000 0.986 101 A HN 0.767 nan 8.150 nan 0.000 0.510 102 A N 2.634 125.449 122.820 -0.008 0.000 2.225 102 A HA 0.178 4.499 4.320 0.002 0.000 0.215 102 A C 0.775 178.355 177.584 -0.006 0.000 1.164 102 A CA 1.412 53.446 52.037 -0.006 0.000 0.710 102 A CB -0.455 18.542 19.000 -0.005 0.000 0.780 102 A HN 0.960 nan 8.150 nan 0.000 0.473 103 E N -4.774 115.421 120.200 -0.008 0.000 2.416 103 E HA 0.477 4.828 4.350 0.002 0.000 0.280 103 E C 0.291 176.884 176.600 -0.011 0.000 1.055 103 E CA -0.739 55.656 56.400 -0.009 0.000 0.825 103 E CB 0.470 30.166 29.700 -0.006 0.000 1.312 103 E HN 0.886 nan 8.360 nan 0.000 0.452 104 G N -0.354 108.438 108.800 -0.012 0.000 2.195 104 G HA2 -0.275 3.687 3.960 0.002 0.000 0.246 104 G HA3 -0.275 3.687 3.960 0.002 0.000 0.246 104 G C 0.263 175.152 174.900 -0.019 0.000 0.984 104 G CA 0.247 45.339 45.100 -0.014 0.000 0.633 104 G HN 1.200 nan 8.290 nan 0.000 0.525 105 V N -2.041 117.860 119.914 -0.021 0.000 3.103 105 V HA 0.966 5.087 4.120 0.002 0.000 0.318 105 V C 0.876 176.953 176.094 -0.029 0.000 1.114 105 V CA 0.848 63.131 62.300 -0.028 0.000 1.020 105 V CB 1.378 33.182 31.823 -0.031 0.000 1.085 105 V HN 1.040 nan 8.190 nan 0.000 0.446 106 T N -1.828 112.703 114.554 -0.039 0.000 3.518 106 T HA 0.077 4.428 4.350 0.002 0.000 0.211 106 T C 1.574 176.244 174.700 -0.050 0.000 0.940 106 T CA 1.212 63.289 62.100 -0.038 0.000 1.307 106 T CB -0.326 68.519 68.868 -0.039 0.000 1.392 106 T HN 1.181 nan 8.240 nan 0.000 0.382 107 T N -1.482 113.024 114.554 -0.079 0.000 3.057 107 T HA 0.421 4.772 4.350 0.002 0.000 0.254 107 T C 1.867 176.433 174.700 -0.224 0.000 1.094 107 T CA 1.107 63.134 62.100 -0.121 0.000 1.088 107 T CB -0.516 68.273 68.868 -0.131 0.000 0.934 107 T HN 1.615 nan 8.240 nan 0.000 0.497 108 G N 0.139 108.832 108.800 -0.179 0.000 2.143 108 G HA2 -0.245 3.716 3.960 0.002 0.000 0.249 108 G HA3 -0.245 3.716 3.960 0.002 0.000 0.249 108 G C 0.684 175.426 174.900 -0.263 0.000 0.981 108 G CA 0.270 45.264 45.100 -0.175 0.000 0.665 108 G HN 0.607 nan 8.290 nan 0.000 0.528 109 V N 0.901 120.642 119.914 -0.289 0.000 3.212 109 V HA 0.195 4.316 4.120 0.002 0.000 0.244 109 V C 1.975 178.004 176.094 -0.109 0.000 1.151 109 V CA 1.279 63.437 62.300 -0.237 0.000 1.119 109 V CB 0.393 32.047 31.823 -0.282 0.000 0.838 109 V HN 1.015 nan 8.190 nan 0.000 0.470 110 S N 1.396 117.037 115.700 -0.099 0.000 2.563 110 S HA 0.271 4.742 4.470 0.002 0.000 0.284 110 S C 1.528 176.096 174.600 -0.053 0.000 1.331 110 S CA 0.259 58.420 58.200 -0.065 0.000 1.047 110 S CB 1.291 64.457 63.200 -0.058 0.000 0.859 110 S HN 0.514 nan 8.310 nan 0.000 0.514 111 A N 3.487 126.280 122.820 -0.044 0.000 1.903 111 A HA -0.025 4.296 4.320 0.002 0.000 0.219 111 A C 2.503 180.058 177.584 -0.049 0.000 1.191 111 A CA 2.317 54.327 52.037 -0.046 0.000 0.638 111 A CB -1.792 17.180 19.000 -0.048 0.000 0.823 111 A HN 1.522 nan 8.150 nan 0.000 0.451 112 A N -0.241 122.552 122.820 -0.045 0.000 1.892 112 A HA -0.264 4.057 4.320 0.002 0.000 0.218 112 A C 1.825 179.384 177.584 -0.042 0.000 1.188 112 A CA 2.250 54.263 52.037 -0.041 0.000 0.631 112 A CB -0.718 18.261 19.000 -0.036 0.000 0.822 112 A HN 0.494 nan 8.150 nan 0.000 0.447 113 D N -0.877 119.494 120.400 -0.048 0.000 2.123 113 D HA -0.088 4.553 4.640 0.002 0.000 0.200 113 D C 2.327 178.598 176.300 -0.047 0.000 0.976 113 D CA 0.942 54.911 54.000 -0.051 0.000 0.831 113 D CB -0.294 40.465 40.800 -0.068 0.000 0.974 113 D HN 0.367 nan 8.370 nan 0.000 0.469 114 R N 0.662 121.134 120.500 -0.047 0.000 2.083 114 R HA -0.081 4.260 4.340 0.002 0.000 0.237 114 R C 2.393 178.669 176.300 -0.039 0.000 1.137 114 R CA 0.643 56.719 56.100 -0.040 0.000 0.951 114 R CB -1.143 29.141 30.300 -0.027 0.000 0.851 114 R HN 0.166 nan 8.270 nan 0.000 0.434 115 V N 1.433 121.320 119.914 -0.044 0.000 2.231 115 V HA -0.284 3.837 4.120 0.002 0.000 0.248 115 V C 2.430 178.503 176.094 -0.034 0.000 1.054 115 V CA 2.500 64.773 62.300 -0.045 0.000 1.015 115 V CB -0.916 30.875 31.823 -0.053 0.000 0.638 115 V HN 0.398 nan 8.190 nan 0.000 0.444 116 T N -0.324 114.211 114.554 -0.032 0.000 2.649 116 T HA -0.303 4.048 4.350 0.002 0.000 0.268 116 T C 1.852 176.539 174.700 -0.023 0.000 1.036 116 T CA 2.393 64.478 62.100 -0.025 0.000 1.157 116 T CB -0.599 68.253 68.868 -0.026 0.000 0.861 116 T HN 0.608 nan 8.240 nan 0.000 0.445 117 T N 1.400 115.937 114.554 -0.028 0.000 2.759 117 T HA -0.075 4.276 4.350 0.002 0.000 0.269 117 T C 2.133 176.819 174.700 -0.023 0.000 1.042 117 T CA 0.962 63.045 62.100 -0.028 0.000 1.140 117 T CB -0.487 68.358 68.868 -0.038 0.000 0.864 117 T HN 0.180 nan 8.240 nan 0.000 0.455 118 V N 1.302 121.202 119.914 -0.024 0.000 2.379 118 V HA -0.114 4.008 4.120 0.002 0.000 0.245 118 V C 2.603 178.691 176.094 -0.011 0.000 1.044 118 V CA 1.517 63.806 62.300 -0.017 0.000 1.036 118 V CB -0.460 31.351 31.823 -0.019 0.000 0.664 118 V HN 0.385 nan 8.190 nan 0.000 0.453 119 R N 0.079 120.572 120.500 -0.012 0.000 2.115 119 R HA -0.067 4.274 4.340 0.002 0.000 0.230 119 R C 2.356 178.655 176.300 -0.001 0.000 1.111 119 R CA 1.299 57.395 56.100 -0.005 0.000 0.976 119 R CB -0.494 29.803 30.300 -0.006 0.000 0.870 119 R HN 0.529 nan 8.270 nan 0.000 0.445 120 A N 1.239 124.056 122.820 -0.005 0.000 1.969 120 A HA -0.051 4.270 4.320 0.002 0.000 0.218 120 A C 2.326 179.909 177.584 -0.000 0.000 1.169 120 A CA 1.530 53.565 52.037 -0.003 0.000 0.635 120 A CB -0.386 18.610 19.000 -0.007 0.000 0.810 120 A HN 0.370 nan 8.150 nan 0.000 0.445 121 A N 0.527 123.346 122.820 -0.001 0.000 1.897 121 A HA 0.009 4.330 4.320 0.002 0.000 0.215 121 A C 2.137 179.725 177.584 0.008 0.000 1.181 121 A CA 1.415 53.453 52.037 0.002 0.000 0.620 121 A CB -0.643 18.357 19.000 -0.000 0.000 0.821 121 A HN 0.880 nan 8.150 nan 0.000 0.443 122 I N -3.377 117.198 120.570 0.010 0.000 2.480 122 I HA 0.079 4.250 4.170 0.002 0.000 0.251 122 I C 1.043 177.172 176.117 0.020 0.000 1.124 122 I CA 0.233 61.543 61.300 0.017 0.000 1.444 122 I CB -0.447 37.564 38.000 0.019 0.000 1.098 122 I HN 0.009 nan 8.210 nan 0.000 0.428 123 K N 3.763 124.174 120.400 0.017 0.000 2.502 123 K HA -0.238 4.084 4.320 0.002 0.000 0.268 123 K C -0.366 176.245 176.600 0.019 0.000 1.025 123 K CA 0.864 57.161 56.287 0.018 0.000 1.139 123 K CB -0.144 32.363 32.500 0.012 0.000 0.810 123 K HN 0.476 nan 8.250 nan 0.000 0.483 124 D N 3.001 123.414 120.400 0.022 0.000 2.586 124 D HA 0.014 4.655 4.640 0.002 0.000 0.234 124 D C 0.785 177.094 176.300 0.015 0.000 1.132 124 D CA 1.980 55.992 54.000 0.020 0.000 0.860 124 D CB 0.007 40.819 40.800 0.020 0.000 1.159 124 D HN 0.727 nan 8.370 nan 0.000 0.490 125 G N 2.776 111.585 108.800 0.015 0.000 2.246 125 G HA2 -0.114 3.848 3.960 0.002 0.000 0.273 125 G HA3 -0.114 3.848 3.960 0.002 0.000 0.273 125 G C 0.377 175.283 174.900 0.011 0.000 1.055 125 G CA 0.153 45.260 45.100 0.012 0.000 0.851 125 G HN 0.935 nan 8.290 nan 0.000 0.500 126 A N -0.367 122.459 122.820 0.011 0.000 2.488 126 A HA 0.622 4.943 4.320 0.002 0.000 0.249 126 A C 0.673 178.262 177.584 0.008 0.000 1.083 126 A CA 0.963 53.005 52.037 0.009 0.000 0.768 126 A CB 0.303 19.308 19.000 0.009 0.000 1.017 126 A HN 1.218 nan 8.150 nan 0.000 0.496 127 K N 2.669 123.073 120.400 0.006 0.000 2.221 127 K HA 0.676 4.997 4.320 0.002 0.000 0.243 127 K C -2.758 173.845 176.600 0.005 0.000 0.968 127 K CA -1.924 54.367 56.287 0.006 0.000 0.846 127 K CB 0.553 33.056 32.500 0.005 0.000 1.141 127 K HN 0.159 nan 8.250 nan 0.000 0.434 128 P HA -0.177 nan 4.420 nan 0.000 0.216 128 P C 0.294 177.595 177.300 0.002 0.000 1.150 128 P CA 1.311 64.413 63.100 0.004 0.000 0.837 128 P CB -0.016 31.687 31.700 0.005 0.000 0.786 129 S N -0.831 114.870 115.700 0.002 0.000 2.537 129 S HA -0.124 4.347 4.470 0.002 0.000 0.240 129 S C 1.211 175.811 174.600 -0.000 0.000 0.981 129 S CA 1.034 59.235 58.200 0.001 0.000 0.948 129 S CB -0.931 62.270 63.200 0.001 0.000 0.759 129 S HN 0.178 nan 8.310 nan 0.000 0.531 130 D N 0.965 121.366 120.400 0.000 0.000 2.355 130 D HA 0.243 4.884 4.640 0.002 0.000 0.218 130 D C 0.189 176.487 176.300 -0.003 0.000 1.004 130 D CA 0.424 54.424 54.000 -0.001 0.000 0.880 130 D CB 0.117 40.917 40.800 0.001 0.000 0.911 130 D HN 0.383 nan 8.370 nan 0.000 0.528 131 L N 0.056 121.277 121.223 -0.004 0.000 2.388 131 L HA 0.399 4.740 4.340 0.002 0.000 0.264 131 L C -0.350 176.516 176.870 -0.007 0.000 0.998 131 L CA -0.769 54.066 54.840 -0.007 0.000 0.817 131 L CB 2.453 44.507 42.059 -0.007 0.000 1.338 131 L HN -0.332 nan 8.230 nan 0.000 0.414 132 N N 0.914 119.607 118.700 -0.011 0.000 2.362 132 N HA 0.640 5.381 4.740 0.002 0.000 0.298 132 N C -1.350 174.149 175.510 -0.018 0.000 1.048 132 N CA -0.935 52.109 53.050 -0.011 0.000 0.858 132 N CB 1.674 40.157 38.487 -0.006 0.000 1.218 132 N HN 0.394 nan 8.380 nan 0.000 0.488 133 R N 1.481 121.971 120.500 -0.017 0.000 2.561 133 R HA 0.514 4.855 4.340 0.002 0.000 0.297 133 R C -2.352 173.934 176.300 -0.024 0.000 0.969 133 R CA -1.253 54.833 56.100 -0.024 0.000 0.879 133 R CB 0.508 30.799 30.300 -0.014 0.000 1.178 133 R HN 0.419 nan 8.270 nan 0.000 0.445 134 P HA 0.764 nan 4.420 nan 0.000 0.297 134 P C -0.430 176.810 177.300 -0.100 0.000 1.307 134 P CA -0.739 62.319 63.100 -0.070 0.000 0.773 134 P CB 1.041 32.694 31.700 -0.080 0.000 1.265 135 G N -1.889 106.798 108.800 -0.189 0.000 2.490 135 G HA2 0.269 4.230 3.960 0.002 0.000 0.308 135 G HA3 0.269 4.230 3.960 0.002 0.000 0.308 135 G C -1.009 173.606 174.900 -0.475 0.000 1.286 135 G CA -0.394 44.580 45.100 -0.210 0.000 0.825 135 G HN 0.507 nan 8.290 nan 0.000 0.479 136 H N -1.671 117.208 119.070 -0.319 0.000 2.594 136 H HA 0.498 5.058 4.556 0.008 0.000 0.279 136 H C 0.363 175.209 175.328 -0.803 0.000 1.042 136 H CA -0.042 55.727 56.048 -0.465 0.000 1.177 136 H CB 0.966 30.620 29.762 -0.181 0.000 1.524 136 H HN 0.210 nan 8.280 nan 0.000 0.537 137 V N 1.408 120.949 119.914 -0.621 0.000 2.483 137 V HA 0.229 4.350 4.120 0.002 0.000 0.295 137 V C -0.808 174.908 176.094 -0.630 0.000 1.035 137 V CA -0.752 61.227 62.300 -0.535 0.000 0.896 137 V CB 1.073 32.789 31.823 -0.179 0.000 0.986 137 V HN 0.133 nan 8.190 nan 0.000 0.447 138 F N 5.028 125.032 119.950 0.091 0.000 2.359 138 F HA 0.498 5.022 4.527 -0.005 0.000 0.369 138 F C -2.411 173.473 175.800 0.139 0.000 1.084 138 F CA -3.035 55.059 58.000 0.156 0.000 1.096 138 F CB 0.783 39.940 39.000 0.261 0.000 1.335 138 F HN 0.274 nan 8.300 nan 0.000 0.457 139 P HA 0.158 nan 4.420 nan 0.000 0.268 139 P C -0.635 176.705 177.300 0.067 0.000 1.204 139 P CA 0.139 63.306 63.100 0.111 0.000 0.768 139 P CB 0.784 32.529 31.700 0.076 0.000 0.842 140 L N 3.556 124.766 121.223 -0.022 0.000 2.343 140 L HA 0.428 4.769 4.340 0.002 0.000 0.278 140 L C 0.690 177.522 176.870 -0.063 0.000 0.996 140 L CA -0.806 53.959 54.840 -0.126 0.000 0.831 140 L CB 1.498 43.424 42.059 -0.223 0.000 1.232 140 L HN 0.252 nan 8.230 nan 0.000 0.413 141 R N 3.138 123.611 120.500 -0.045 0.000 2.248 141 R HA 0.458 4.799 4.340 0.002 0.000 0.328 141 R C -0.318 175.968 176.300 -0.024 0.000 1.067 141 R CA -0.169 55.920 56.100 -0.018 0.000 0.924 141 R CB 1.216 31.517 30.300 0.002 0.000 1.013 141 R HN 0.702 nan 8.270 nan 0.000 0.454 142 A N 4.119 126.930 122.820 -0.015 0.000 2.425 142 A HA 0.069 4.390 4.320 0.002 0.000 0.249 142 A C 0.050 177.633 177.584 -0.001 0.000 1.084 142 A CA -0.306 51.724 52.037 -0.011 0.000 0.781 142 A CB 0.441 19.438 19.000 -0.004 0.000 1.019 142 A HN 0.731 nan 8.150 nan 0.000 0.490 143 Q N 1.353 121.153 119.800 0.001 0.000 2.297 143 Q HA 0.471 4.812 4.340 0.002 0.000 0.267 143 Q C 0.250 176.256 176.000 0.011 0.000 1.006 143 Q CA 0.582 56.389 55.803 0.007 0.000 0.896 143 Q CB 0.799 29.543 28.738 0.009 0.000 1.186 143 Q HN 0.952 nan 8.270 nan 0.000 0.392 144 A N 3.338 126.165 122.820 0.013 0.000 2.545 144 A HA 0.415 4.736 4.320 0.002 0.000 0.253 144 A C 1.142 178.736 177.584 0.016 0.000 1.074 144 A CA 0.802 52.848 52.037 0.015 0.000 0.760 144 A CB -0.796 18.213 19.000 0.015 0.000 1.005 144 A HN 1.274 nan 8.150 nan 0.000 0.506 145 G N 1.455 110.266 108.800 0.019 0.000 2.255 145 G HA2 0.254 4.215 3.960 0.002 0.000 0.196 145 G HA3 0.254 4.215 3.960 0.002 0.000 0.196 145 G C 1.654 176.567 174.900 0.022 0.000 0.998 145 G CA 0.634 45.747 45.100 0.021 0.000 0.656 145 G HN 2.876 nan 8.290 nan 0.000 0.490 146 G N -0.708 108.103 108.800 0.018 0.000 2.578 146 G HA2 -0.050 3.911 3.960 0.002 0.000 0.275 146 G HA3 -0.050 3.911 3.960 0.002 0.000 0.275 146 G C 1.674 176.580 174.900 0.010 0.000 1.271 146 G CA 2.507 47.615 45.100 0.014 0.000 0.941 146 G HN 1.889 nan 8.290 nan 0.000 0.564 147 V N -1.038 118.880 119.914 0.006 0.000 2.982 147 V HA 0.060 4.181 4.120 0.002 0.000 0.265 147 V C 2.568 178.666 176.094 0.008 0.000 1.122 147 V CA 2.687 64.986 62.300 -0.002 0.000 1.143 147 V CB -0.645 31.171 31.823 -0.011 0.000 0.726 147 V HN 0.627 nan 8.190 nan 0.000 0.507 148 L N -0.138 121.097 121.223 0.019 0.000 2.307 148 L HA 0.026 4.367 4.340 0.002 0.000 0.211 148 L C 2.626 179.506 176.870 0.018 0.000 1.099 148 L CA 1.381 56.235 54.840 0.022 0.000 0.816 148 L CB -0.592 41.486 42.059 0.032 0.000 0.952 148 L HN 0.299 nan 8.230 nan 0.000 0.455 149 T N -1.251 113.313 114.554 0.016 0.000 2.894 149 T HA -0.005 4.346 4.350 0.002 0.000 0.258 149 T C 0.890 175.598 174.700 0.014 0.000 1.043 149 T CA 0.632 62.741 62.100 0.015 0.000 1.141 149 T CB 0.133 69.010 68.868 0.015 0.000 0.873 149 T HN 0.091 nan 8.240 nan 0.000 0.449 150 R N 0.624 121.131 120.500 0.011 0.000 2.510 150 R HA 0.438 4.779 4.340 0.002 0.000 0.294 150 R C -0.442 175.858 176.300 0.001 0.000 1.056 150 R CA -0.403 55.705 56.100 0.012 0.000 0.918 150 R CB 1.339 31.648 30.300 0.015 0.000 1.187 150 R HN 0.274 nan 8.270 nan 0.000 0.437 151 G N 2.433 111.232 108.800 -0.001 0.000 3.455 151 G HA2 0.293 4.255 3.960 0.002 0.000 0.250 151 G HA3 0.293 4.255 3.960 0.002 0.000 0.250 151 G C 0.009 174.875 174.900 -0.057 0.000 1.071 151 G CA -0.064 45.019 45.100 -0.027 0.000 1.812 151 G HN 0.595 nan 8.290 nan 0.000 0.643 152 G N -0.998 107.771 108.800 -0.052 0.000 2.489 152 G HA2 0.431 4.392 3.960 0.002 0.000 0.327 152 G HA3 0.431 4.392 3.960 0.002 0.000 0.327 152 G C 0.336 175.179 174.900 -0.095 0.000 1.189 152 G CA -0.642 44.420 45.100 -0.064 0.000 0.962 152 G HN 0.367 nan 8.290 nan 0.000 0.486 153 H N -0.176 118.855 119.070 -0.064 0.000 2.426 153 H HA -0.100 4.457 4.556 0.001 0.000 0.298 153 H C 2.694 177.986 175.328 -0.060 0.000 1.107 153 H CA 2.220 58.230 56.048 -0.063 0.000 1.298 153 H CB 0.110 29.826 29.762 -0.077 0.000 1.377 153 H HN 0.461 nan 8.280 nan 0.000 0.519 154 T N 0.444 115.025 114.554 0.045 0.000 2.595 154 T HA -0.165 4.186 4.350 0.002 0.000 0.264 154 T C 1.806 176.502 174.700 -0.008 0.000 1.058 154 T CA 1.778 63.874 62.100 -0.007 0.000 1.166 154 T CB -0.173 68.667 68.868 -0.047 0.000 0.863 154 T HN 0.398 nan 8.240 nan 0.000 0.415 155 E N 1.241 121.433 120.200 -0.012 0.000 2.106 155 E HA 0.068 4.419 4.350 0.002 0.000 0.192 155 E C 2.371 178.962 176.600 -0.015 0.000 0.984 155 E CA 0.991 57.385 56.400 -0.011 0.000 0.806 155 E CB -0.578 29.117 29.700 -0.009 0.000 0.750 155 E HN 0.470 nan 8.360 nan 0.000 0.458 156 A N 0.394 123.195 122.820 -0.031 0.000 1.892 156 A HA -0.270 4.051 4.320 0.002 0.000 0.218 156 A C 2.402 179.971 177.584 -0.024 0.000 1.188 156 A CA 2.297 54.308 52.037 -0.042 0.000 0.631 156 A CB -1.219 17.731 19.000 -0.084 0.000 0.822 156 A HN 0.283 nan 8.150 nan 0.000 0.447 157 T N 0.397 114.946 114.554 -0.007 0.000 2.720 157 T HA -0.121 4.230 4.350 0.002 0.000 0.268 157 T C 1.793 176.490 174.700 -0.006 0.000 1.037 157 T CA 1.497 63.593 62.100 -0.006 0.000 1.144 157 T CB -0.312 68.559 68.868 0.006 0.000 0.864 157 T HN 0.359 nan 8.240 nan 0.000 0.444 158 I N 1.602 122.172 120.570 -0.001 0.000 2.202 158 I HA -0.109 4.062 4.170 0.002 0.000 0.242 158 I C 2.200 178.326 176.117 0.016 0.000 1.091 158 I CA 1.378 62.684 61.300 0.009 0.000 1.368 158 I CB -1.142 36.863 38.000 0.009 0.000 1.058 158 I HN 0.191 nan 8.210 nan 0.000 0.410 159 D N 1.221 121.626 120.400 0.008 0.000 2.104 159 D HA -0.147 4.494 4.640 0.002 0.000 0.194 159 D C 2.463 178.763 176.300 -0.000 0.000 0.994 159 D CA 1.068 55.074 54.000 0.010 0.000 0.830 159 D CB -0.314 40.490 40.800 0.007 0.000 0.959 159 D HN 0.283 nan 8.370 nan 0.000 0.452 160 L N 0.059 121.271 121.223 -0.018 0.000 2.079 160 L HA -0.188 4.153 4.340 0.002 0.000 0.210 160 L C 2.478 179.369 176.870 0.035 0.000 1.081 160 L CA 0.782 55.607 54.840 -0.025 0.000 0.752 160 L CB -0.386 41.649 42.059 -0.041 0.000 0.896 160 L HN 0.073 nan 8.230 nan 0.000 0.433 161 M N -0.413 119.219 119.600 0.054 0.000 2.099 161 M HA -0.116 4.365 4.480 0.002 0.000 0.262 161 M C 2.626 179.031 176.300 0.174 0.000 1.067 161 M CA 2.298 57.680 55.300 0.137 0.000 1.124 161 M CB -1.610 31.034 32.600 0.073 0.000 1.353 161 M HN 0.445 nan 8.290 nan 0.000 0.410 162 T N -0.976 113.635 114.554 0.095 0.000 2.821 162 T HA -0.035 4.316 4.350 0.002 0.000 0.267 162 T C 2.064 176.793 174.700 0.049 0.000 1.046 162 T CA 0.851 62.995 62.100 0.073 0.000 1.139 162 T CB -0.618 68.281 68.868 0.051 0.000 0.871 162 T HN 0.294 nan 8.240 nan 0.000 0.454 163 L N 1.259 122.502 121.223 0.033 0.000 1.994 163 L HA -0.008 4.333 4.340 0.002 0.000 0.208 163 L C 3.380 180.250 176.870 0.001 0.000 1.071 163 L CA 1.524 56.367 54.840 0.005 0.000 0.745 163 L CB -0.974 41.057 42.059 -0.047 0.000 0.892 163 L HN 0.405 nan 8.230 nan 0.000 0.431 164 A N -0.427 122.416 122.820 0.038 0.000 2.131 164 A HA -0.052 4.269 4.320 0.002 0.000 0.220 164 A C 1.747 179.278 177.584 -0.088 0.000 1.158 164 A CA 1.400 53.461 52.037 0.041 0.000 0.665 164 A CB -0.783 18.358 19.000 0.236 0.000 0.795 164 A HN 0.705 nan 8.150 nan 0.000 0.460 165 G N -3.424 105.345 108.800 -0.051 0.000 2.134 165 G HA2 -0.193 3.768 3.960 0.002 0.000 0.209 165 G HA3 -0.193 3.768 3.960 0.002 0.000 0.209 165 G C -0.059 174.742 174.900 -0.165 0.000 0.993 165 G CA 0.039 45.066 45.100 -0.121 0.000 0.669 165 G HN 0.295 nan 8.290 nan 0.000 0.519 166 F N 0.637 120.588 119.950 0.002 0.000 2.380 166 F HA 0.629 5.158 4.527 0.002 0.000 0.319 166 F C 1.301 177.106 175.800 0.008 0.000 1.113 166 F CA -0.612 57.392 58.000 0.007 0.000 1.056 166 F CB 0.689 39.694 39.000 0.009 0.000 1.289 166 F HN -0.060 nan 8.300 nan 0.000 0.515 167 K N 1.733 122.298 120.400 0.275 0.000 2.559 167 K HA -0.017 4.304 4.320 0.002 0.000 0.279 167 K C -2.116 174.559 176.600 0.125 0.000 0.967 167 K CA -0.684 55.693 56.287 0.150 0.000 1.000 167 K CB -0.030 32.542 32.500 0.120 0.000 0.890 167 K HN 0.177 nan 8.250 nan 0.000 0.501 168 P HA 0.071 nan 4.420 nan 0.000 0.246 168 P C -1.448 175.874 177.300 0.036 0.000 1.686 168 P CA 0.104 63.238 63.100 0.056 0.000 0.867 168 P CB 0.399 32.125 31.700 0.043 0.000 1.733 169 A N 0.388 123.227 122.820 0.031 0.000 2.353 169 A HA 0.754 5.075 4.320 0.002 0.000 0.299 169 A C -0.031 177.541 177.584 -0.020 0.000 1.089 169 A CA -0.622 51.420 52.037 0.009 0.000 0.736 169 A CB 1.466 20.474 19.000 0.014 0.000 1.195 169 A HN 0.234 nan 8.150 nan 0.000 0.447 170 G N 0.320 109.112 108.800 -0.014 0.000 2.696 170 G HA2 0.567 4.528 3.960 0.002 0.000 0.295 170 G HA3 0.567 4.528 3.960 0.002 0.000 0.295 170 G C -1.328 173.583 174.900 0.018 0.000 1.398 170 G CA -0.481 44.607 45.100 -0.020 0.000 0.920 170 G HN 0.848 nan 8.290 nan 0.000 0.492 171 V N 1.309 121.254 119.914 0.052 0.000 2.567 171 V HA 0.709 4.830 4.120 0.002 0.000 0.289 171 V C 0.032 176.201 176.094 0.125 0.000 1.049 171 V CA -0.398 61.953 62.300 0.084 0.000 0.969 171 V CB 0.993 32.867 31.823 0.085 0.000 0.995 171 V HN 0.927 nan 8.190 nan 0.000 0.471 172 L N 3.941 125.223 121.223 0.098 0.000 2.415 172 L HA 1.000 5.341 4.340 0.002 0.000 0.256 172 L C -0.951 175.957 176.870 0.062 0.000 1.010 172 L CA -0.912 53.978 54.840 0.083 0.000 0.826 172 L CB 1.542 43.620 42.059 0.032 0.000 1.405 172 L HN 0.742 nan 8.230 nan 0.000 0.410 173 C N 0.947 120.267 119.300 0.033 0.000 3.247 173 C HA 0.620 5.081 4.460 0.002 0.000 0.375 173 C C -0.842 174.112 174.990 -0.059 0.000 1.102 173 C CA -0.264 58.752 59.018 -0.002 0.000 1.227 173 C CB 1.643 29.404 27.740 0.034 0.000 1.586 173 C HN 1.030 nan 8.230 nan 0.000 0.544 174 E N 2.165 122.304 120.200 -0.102 0.000 2.373 174 E HA 0.368 4.719 4.350 0.002 0.000 0.267 174 E C -0.491 176.039 176.600 -0.117 0.000 1.032 174 E CA -0.002 56.314 56.400 -0.139 0.000 0.889 174 E CB 0.575 30.186 29.700 -0.148 0.000 0.984 174 E HN 0.520 nan 8.360 nan 0.000 0.425 175 L N 2.873 124.014 121.223 -0.137 0.000 2.290 175 L HA 0.280 4.621 4.340 0.002 0.000 0.284 175 L C -0.697 176.083 176.870 -0.150 0.000 1.078 175 L CA 0.302 55.029 54.840 -0.188 0.000 0.815 175 L CB 0.857 42.759 42.059 -0.262 0.000 1.162 175 L HN 0.457 nan 8.230 nan 0.000 0.435 176 T N 4.081 118.556 114.554 -0.133 0.000 2.797 176 T HA 0.430 4.781 4.350 0.002 0.000 0.279 176 T C -0.119 174.542 174.700 -0.065 0.000 0.991 176 T CA -0.800 61.249 62.100 -0.085 0.000 0.979 176 T CB 0.774 69.603 68.868 -0.065 0.000 0.943 176 T HN 0.522 nan 8.240 nan 0.000 0.444 177 N N 2.271 120.944 118.700 -0.045 0.000 2.381 177 N HA 0.022 4.764 4.740 0.002 0.000 0.241 177 N C 0.624 176.131 175.510 -0.007 0.000 1.279 177 N CA -0.166 52.875 53.050 -0.014 0.000 0.896 177 N CB 0.635 39.116 38.487 -0.010 0.000 1.118 177 N HN 0.559 nan 8.380 nan 0.000 0.438 178 D N 0.112 120.520 120.400 0.012 0.000 2.183 178 D HA -0.137 4.504 4.640 0.002 0.000 0.203 178 D C 1.191 177.486 176.300 -0.008 0.000 0.969 178 D CA 0.930 54.928 54.000 -0.002 0.000 0.842 178 D CB -0.168 40.638 40.800 0.010 0.000 0.957 178 D HN 0.627 nan 8.370 nan 0.000 0.484 179 D N -0.298 120.101 120.400 -0.002 0.000 2.350 179 D HA -0.057 4.584 4.640 0.002 0.000 0.216 179 D C 1.518 177.812 176.300 -0.010 0.000 0.968 179 D CA 1.276 55.274 54.000 -0.004 0.000 0.894 179 D CB -0.158 40.642 40.800 -0.000 0.000 0.909 179 D HN 0.295 nan 8.370 nan 0.000 0.520 180 G N -0.198 108.592 108.800 -0.015 0.000 2.184 180 G HA2 -0.213 3.748 3.960 0.002 0.000 0.206 180 G HA3 -0.213 3.748 3.960 0.002 0.000 0.206 180 G C 0.406 175.293 174.900 -0.022 0.000 0.995 180 G CA 0.257 45.344 45.100 -0.021 0.000 0.651 180 G HN 0.737 nan 8.290 nan 0.000 0.511 181 T N -0.748 113.795 114.554 -0.018 0.000 2.904 181 T HA 0.711 5.062 4.350 0.002 0.000 0.290 181 T C 0.627 175.311 174.700 -0.028 0.000 1.018 181 T CA -0.534 61.556 62.100 -0.018 0.000 1.075 181 T CB 1.746 70.608 68.868 -0.011 0.000 0.986 181 T HN 0.097 nan 8.240 nan 0.000 0.523 182 M N 2.143 121.725 119.600 -0.030 0.000 2.245 182 M HA 0.439 4.920 4.480 0.002 0.000 0.344 182 M C 0.595 176.872 176.300 -0.038 0.000 1.170 182 M CA -1.205 54.070 55.300 -0.042 0.000 1.135 182 M CB -0.037 32.539 32.600 -0.041 0.000 1.574 182 M HN 0.958 nan 8.290 nan 0.000 0.452 183 A N 5.171 127.958 122.820 -0.054 0.000 2.440 183 A HA 0.412 4.733 4.320 0.002 0.000 0.251 183 A C 0.303 177.873 177.584 -0.024 0.000 1.089 183 A CA -0.227 51.783 52.037 -0.046 0.000 0.779 183 A CB 0.181 19.133 19.000 -0.080 0.000 1.022 183 A HN 0.823 nan 8.150 nan 0.000 0.492 184 R N 1.371 121.866 120.500 -0.008 0.000 2.607 184 R HA 0.510 4.851 4.340 0.002 0.000 0.261 184 R C 1.551 177.859 176.300 0.014 0.000 1.051 184 R CA -0.035 56.069 56.100 0.006 0.000 1.110 184 R CB 0.907 31.214 30.300 0.011 0.000 1.158 184 R HN 0.819 nan 8.270 nan 0.000 0.543 185 A N 2.519 125.353 122.820 0.023 0.000 1.869 185 A HA -0.159 4.162 4.320 0.002 0.000 0.218 185 A C -0.684 176.916 177.584 0.027 0.000 1.203 185 A CA 1.727 53.782 52.037 0.030 0.000 0.638 185 A CB -1.610 17.413 19.000 0.038 0.000 0.831 185 A HN 0.589 nan 8.150 nan 0.000 0.450 186 P HA -0.159 nan 4.420 nan 0.000 0.216 186 P C 1.043 178.360 177.300 0.028 0.000 1.150 186 P CA 1.762 64.873 63.100 0.018 0.000 0.843 186 P CB -0.091 31.619 31.700 0.017 0.000 0.787 187 E N -1.257 118.961 120.200 0.031 0.000 2.047 187 E HA -0.136 4.215 4.350 0.002 0.000 0.191 187 E C 2.086 178.734 176.600 0.079 0.000 0.987 187 E CA 1.264 57.691 56.400 0.045 0.000 0.799 187 E CB -1.038 28.674 29.700 0.019 0.000 0.752 187 E HN 0.197 nan 8.360 nan 0.000 0.449 188 C N 0.590 119.924 119.300 0.056 0.000 2.411 188 C HA -0.125 4.336 4.460 0.002 0.000 0.279 188 C C 2.513 177.581 174.990 0.129 0.000 1.288 188 C CA 0.418 59.490 59.018 0.090 0.000 1.764 188 C CB -0.872 26.898 27.740 0.049 0.000 1.974 188 C HN 0.373 nan 8.230 nan 0.000 0.498 189 I N 1.243 121.856 120.570 0.072 0.000 2.193 189 I HA -0.137 4.035 4.170 0.002 0.000 0.240 189 I C 2.849 178.990 176.117 0.040 0.000 1.084 189 I CA 1.393 62.715 61.300 0.036 0.000 1.365 189 I CB -0.779 37.217 38.000 -0.006 0.000 1.064 189 I HN 0.233 nan 8.210 nan 0.000 0.410 190 A N 0.964 123.814 122.820 0.049 0.000 1.915 190 A HA -0.324 3.997 4.320 0.002 0.000 0.220 190 A C 2.267 179.894 177.584 0.071 0.000 1.198 190 A CA 2.159 54.223 52.037 0.045 0.000 0.647 190 A CB -1.212 17.823 19.000 0.058 0.000 0.825 190 A HN 0.490 nan 8.150 nan 0.000 0.456 191 F N 0.567 120.515 119.950 -0.004 0.000 2.113 191 F HA 0.052 4.581 4.527 0.002 0.000 0.297 191 F C 2.558 178.411 175.800 0.088 0.000 1.103 191 F CA 1.197 59.215 58.000 0.031 0.000 1.248 191 F CB -0.507 38.481 39.000 -0.020 0.000 0.999 191 F HN 0.253 nan 8.300 nan 0.000 0.475 192 A N 0.431 123.298 122.820 0.078 0.000 1.908 192 A HA -0.097 4.224 4.320 0.002 0.000 0.218 192 A C 2.488 180.014 177.584 -0.096 0.000 1.181 192 A CA 1.769 53.793 52.037 -0.021 0.000 0.627 192 A CB -1.870 17.149 19.000 0.031 0.000 0.818 192 A HN 0.522 nan 8.150 nan 0.000 0.445 193 G N -0.903 107.849 108.800 -0.079 0.000 2.442 193 G HA2 -0.236 3.725 3.960 0.002 0.000 0.219 193 G HA3 -0.236 3.725 3.960 0.002 0.000 0.219 193 G C 1.473 176.275 174.900 -0.163 0.000 1.141 193 G CA 1.010 46.051 45.100 -0.099 0.000 0.763 193 G HN 0.660 nan 8.290 nan 0.000 0.554 194 Q N -0.373 119.281 119.800 -0.243 0.000 2.444 194 Q HA 0.091 4.432 4.340 0.002 0.000 0.206 194 Q C 0.440 176.002 176.000 -0.730 0.000 0.948 194 Q CA 0.338 55.888 55.803 -0.422 0.000 0.946 194 Q CB 0.239 28.720 28.738 -0.427 0.000 1.027 194 Q HN 0.610 nan 8.270 nan 0.000 0.513 195 H N -0.807 118.069 119.070 -0.323 0.000 2.750 195 H HA 0.150 4.707 4.556 0.003 0.000 0.239 195 H C -0.427 174.809 175.328 -0.153 0.000 1.210 195 H CA -0.283 55.607 56.048 -0.264 0.000 0.936 195 H CB 0.140 29.662 29.762 -0.401 0.000 2.074 195 H HN 0.332 nan 8.280 nan 0.000 0.622 196 N N 1.412 120.071 118.700 -0.070 0.000 2.710 196 N HA -0.176 4.565 4.740 0.002 0.000 0.249 196 N C -0.614 174.872 175.510 -0.040 0.000 1.059 196 N CA 0.110 53.132 53.050 -0.047 0.000 0.720 196 N CB -0.414 38.057 38.487 -0.026 0.000 0.983 196 N HN 0.369 nan 8.380 nan 0.000 0.544 197 M N 0.991 120.558 119.600 -0.055 0.000 2.157 197 M HA 0.373 4.854 4.480 0.002 0.000 0.354 197 M C 0.473 176.734 176.300 -0.065 0.000 1.170 197 M CA -0.376 54.880 55.300 -0.074 0.000 1.060 197 M CB 1.581 34.134 32.600 -0.079 0.000 1.615 197 M HN 0.157 nan 8.290 nan 0.000 0.460 198 A N 3.837 126.614 122.820 -0.072 0.000 2.454 198 A HA 0.468 4.789 4.320 0.002 0.000 0.260 198 A C -0.215 177.339 177.584 -0.049 0.000 1.106 198 A CA -0.468 51.536 52.037 -0.055 0.000 0.780 198 A CB 0.043 19.011 19.000 -0.053 0.000 1.044 198 A HN 0.655 nan 8.150 nan 0.000 0.498 199 V N 3.769 123.664 119.914 -0.032 0.000 2.439 199 V HA 0.545 4.666 4.120 0.002 0.000 0.282 199 V C 0.268 176.357 176.094 -0.008 0.000 1.039 199 V CA -0.234 62.056 62.300 -0.017 0.000 0.913 199 V CB 0.997 32.812 31.823 -0.012 0.000 0.983 199 V HN 0.777 nan 8.190 nan 0.000 0.460 200 V N 3.973 123.883 119.914 -0.008 0.000 3.181 200 V HA 0.861 4.982 4.120 0.002 0.000 0.308 200 V C -0.302 175.788 176.094 -0.008 0.000 1.214 200 V CA -0.033 62.261 62.300 -0.010 0.000 1.053 200 V CB 3.146 34.945 31.823 -0.040 0.000 1.069 200 V HN 1.060 nan 8.190 nan 0.000 0.441 201 T N 0.765 115.309 114.554 -0.017 0.000 2.907 201 T HA 0.526 4.877 4.350 0.002 0.000 0.292 201 T C 0.980 175.644 174.700 -0.060 0.000 1.043 201 T CA -0.531 61.550 62.100 -0.030 0.000 1.003 201 T CB 1.477 70.340 68.868 -0.008 0.000 1.084 201 T HN 0.486 nan 8.240 nan 0.000 0.483 202 I N 0.812 121.328 120.570 -0.090 0.000 2.361 202 I HA -0.129 4.042 4.170 0.002 0.000 0.251 202 I C 2.622 178.700 176.117 -0.065 0.000 1.133 202 I CA 1.252 62.493 61.300 -0.099 0.000 1.413 202 I CB -0.342 37.567 38.000 -0.152 0.000 1.073 202 I HN 0.796 nan 8.210 nan 0.000 0.424 203 E N 0.973 121.138 120.200 -0.058 0.000 2.051 203 E HA -0.227 4.124 4.350 0.002 0.000 0.192 203 E C 1.698 178.261 176.600 -0.062 0.000 0.991 203 E CA 1.337 57.706 56.400 -0.051 0.000 0.799 203 E CB -0.122 29.549 29.700 -0.049 0.000 0.748 203 E HN 0.474 nan 8.360 nan 0.000 0.449 204 D N 0.805 121.164 120.400 -0.068 0.000 2.123 204 D HA -0.160 4.481 4.640 0.002 0.000 0.196 204 D C 1.984 178.249 176.300 -0.059 0.000 0.992 204 D CA 0.723 54.668 54.000 -0.091 0.000 0.833 204 D CB -0.192 40.568 40.800 -0.067 0.000 0.954 204 D HN 0.073 nan 8.370 nan 0.000 0.455 205 L N 0.272 121.473 121.223 -0.037 0.000 2.109 205 L HA -0.074 4.267 4.340 0.002 0.000 0.207 205 L C 2.247 179.153 176.870 0.061 0.000 1.086 205 L CA 0.992 55.831 54.840 -0.001 0.000 0.760 205 L CB -0.262 41.772 42.059 -0.042 0.000 0.910 205 L HN -0.152 nan 8.230 nan 0.000 0.437 206 V N -0.066 119.858 119.914 0.018 0.000 2.295 206 V HA -0.321 3.800 4.120 0.002 0.000 0.246 206 V C 2.759 178.884 176.094 0.051 0.000 1.049 206 V CA 1.731 64.050 62.300 0.032 0.000 1.024 206 V CB -1.036 30.788 31.823 0.002 0.000 0.648 206 V HN 0.603 nan 8.190 nan 0.000 0.447 207 A N -1.045 121.773 122.820 -0.002 0.000 1.883 207 A HA -0.319 4.002 4.320 0.002 0.000 0.217 207 A C 2.151 179.762 177.584 0.044 0.000 1.186 207 A CA 2.361 54.373 52.037 -0.042 0.000 0.624 207 A CB -0.961 17.918 19.000 -0.201 0.000 0.822 207 A HN 0.657 nan 8.150 nan 0.000 0.444 208 Y N 0.436 120.685 120.300 -0.085 0.000 2.114 208 Y HA -0.277 4.274 4.550 0.002 0.000 0.282 208 Y C 2.614 178.749 175.900 0.392 0.000 1.165 208 Y CA 2.380 60.612 58.100 0.220 0.000 1.148 208 Y CB -0.237 38.287 38.460 0.107 0.000 0.972 208 Y HN 0.249 nan 8.280 nan 0.000 0.504 209 R N -0.287 120.451 120.500 0.396 0.000 2.066 209 R HA -0.173 4.168 4.340 0.002 0.000 0.232 209 R C 2.357 178.766 176.300 0.183 0.000 1.131 209 R CA 1.694 57.965 56.100 0.286 0.000 0.955 209 R CB -0.418 30.002 30.300 0.199 0.000 0.851 209 R HN 0.517 nan 8.270 nan 0.000 0.432 210 Q N 0.272 120.155 119.800 0.138 0.000 2.029 210 Q HA -0.257 4.085 4.340 0.002 0.000 0.209 210 Q C 2.223 178.263 176.000 0.067 0.000 0.999 210 Q CA 2.005 57.860 55.803 0.087 0.000 0.857 210 Q CB -0.377 28.402 28.738 0.069 0.000 0.926 210 Q HN 0.360 nan 8.270 nan 0.000 0.415 211 A N 1.771 124.642 122.820 0.085 0.000 1.848 211 A HA -0.189 4.132 4.320 0.002 0.000 0.217 211 A C 1.127 178.609 177.584 -0.170 0.000 1.220 211 A CA 1.376 53.371 52.037 -0.069 0.000 0.645 211 A CB -1.247 17.677 19.000 -0.126 0.000 0.842 211 A HN 0.387 nan 8.150 nan 0.000 0.451 212 H N 0.000 119.007 119.070 -0.105 0.000 2.539 212 H HA 0.000 4.557 4.556 0.002 0.000 0.296 212 H CA 0.000 55.991 56.048 -0.096 0.000 1.023 212 H CB 0.000 29.683 29.762 -0.132 0.000 1.292 212 H HN 0.000 nan 8.280 nan 0.000 0.496