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_A DATA FIRST_RESID 9 DATA SEQUENCE FGTPFERVEL ALDALREGRG VMVLDXXXXX NEGDMIFPAE 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 0.000 175.807 175.800 0.012 0.000 0.967 9 F CA 0.000 58.005 58.000 0.008 0.000 1.383 9 F CB 0.000 39.004 39.000 0.006 0.000 1.145 10 G N 0.774 109.729 108.800 0.258 0.000 2.528 10 G HA2 -0.017 3.942 3.960 -0.002 0.000 0.262 10 G HA3 -0.017 3.942 3.960 -0.002 0.000 0.262 10 G C -0.069 174.900 174.900 0.115 0.000 1.200 10 G CA 0.616 45.809 45.100 0.155 0.000 0.951 10 G HN 1.137 nan 8.290 nan 0.000 0.566 11 T N -2.255 112.366 114.554 0.111 0.000 2.916 11 T HA 0.730 5.079 4.350 -0.002 0.000 0.292 11 T C -1.546 173.178 174.700 0.041 0.000 1.055 11 T CA -0.600 61.546 62.100 0.077 0.000 1.009 11 T CB 2.601 71.561 68.868 0.154 0.000 1.118 11 T HN 0.348 nan 8.240 nan 0.000 0.497 12 P HA -0.089 nan 4.420 nan 0.000 0.215 12 P C 1.147 178.379 177.300 -0.113 0.000 1.163 12 P CA 1.399 64.377 63.100 -0.204 0.000 0.894 12 P CB -0.198 31.202 31.700 -0.500 0.000 0.791 13 F N -0.119 119.948 119.950 0.196 0.000 2.134 13 F HA -0.124 4.402 4.527 -0.002 0.000 0.299 13 F C 2.365 178.299 175.800 0.223 0.000 1.097 13 F CA 1.272 59.465 58.000 0.323 0.000 1.264 13 F CB -1.423 37.725 39.000 0.247 0.000 1.001 13 F HN 0.004 nan 8.300 nan 0.000 0.479 14 E N 0.180 120.564 120.200 0.306 0.000 2.051 14 E HA -0.204 4.145 4.350 -0.002 0.000 0.192 14 E C 2.355 179.026 176.600 0.119 0.000 0.991 14 E CA 1.187 57.700 56.400 0.189 0.000 0.799 14 E CB -0.236 29.553 29.700 0.149 0.000 0.748 14 E HN 0.378 nan 8.360 nan 0.000 0.449 15 R N 0.430 120.987 120.500 0.094 0.000 2.081 15 R HA -0.125 4.214 4.340 -0.002 0.000 0.235 15 R C 2.479 178.777 176.300 -0.002 0.000 1.131 15 R CA 1.188 57.317 56.100 0.048 0.000 0.960 15 R CB -0.390 29.942 30.300 0.053 0.000 0.856 15 R HN 0.068 nan 8.270 nan 0.000 0.436 16 V N 0.971 120.870 119.914 -0.025 0.000 2.261 16 V HA -0.250 3.869 4.120 -0.002 0.000 0.246 16 V C 1.992 177.976 176.094 -0.184 0.000 1.047 16 V CA 1.974 64.170 62.300 -0.173 0.000 1.015 16 V CB -0.427 31.162 31.823 -0.389 0.000 0.642 16 V HN 0.291 nan 8.190 nan 0.000 0.446 17 E N -0.428 119.726 120.200 -0.076 0.000 2.110 17 E HA -0.191 4.158 4.350 -0.002 0.000 0.193 17 E C 1.992 178.582 176.600 -0.016 0.000 0.988 17 E CA 0.793 57.174 56.400 -0.031 0.000 0.804 17 E CB -0.203 29.553 29.700 0.093 0.000 0.745 17 E HN 0.293 nan 8.360 nan 0.000 0.458 18 L N 0.082 121.306 121.223 0.002 0.000 2.141 18 L HA -0.059 4.280 4.340 -0.002 0.000 0.209 18 L C 2.004 178.864 176.870 -0.017 0.000 1.094 18 L CA 1.790 56.632 54.840 0.003 0.000 0.763 18 L CB -0.993 41.074 42.059 0.013 0.000 0.908 18 L HN 0.125 nan 8.230 nan 0.000 0.437 19 A N -1.095 121.702 122.820 -0.039 0.000 1.873 19 A HA -0.152 4.167 4.320 -0.002 0.000 0.215 19 A C 2.072 179.631 177.584 -0.041 0.000 1.186 19 A CA 1.366 53.372 52.037 -0.051 0.000 0.616 19 A CB -0.712 18.244 19.000 -0.073 0.000 0.823 19 A HN 0.320 nan 8.150 nan 0.000 0.442 20 L N 0.495 121.685 121.223 -0.054 0.000 2.129 20 L HA -0.220 4.118 4.340 -0.002 0.000 0.212 20 L C 1.833 178.712 176.870 0.015 0.000 1.087 20 L CA 1.983 56.809 54.840 -0.024 0.000 0.757 20 L CB -0.998 41.025 42.059 -0.060 0.000 0.896 20 L HN 0.345 nan 8.230 nan 0.000 0.434 21 D N -0.595 119.807 120.400 0.005 0.000 2.077 21 D HA -0.119 4.520 4.640 -0.002 0.000 0.196 21 D C 2.282 178.599 176.300 0.029 0.000 0.986 21 D CA 1.481 55.491 54.000 0.017 0.000 0.829 21 D CB -0.366 40.440 40.800 0.010 0.000 0.983 21 D HN 0.246 nan 8.370 nan 0.000 0.453 22 A N 1.076 123.902 122.820 0.010 0.000 1.896 22 A HA -0.251 4.068 4.320 -0.002 0.000 0.220 22 A C 2.398 179.998 177.584 0.027 0.000 1.206 22 A CA 1.661 53.699 52.037 0.002 0.000 0.647 22 A CB -1.142 17.838 19.000 -0.034 0.000 0.828 22 A HN 0.277 nan 8.150 nan 0.000 0.455 23 L N -1.507 119.740 121.223 0.041 0.000 2.013 23 L HA -0.255 4.083 4.340 -0.002 0.000 0.212 23 L C 2.929 179.959 176.870 0.267 0.000 1.073 23 L CA 1.962 56.864 54.840 0.104 0.000 0.753 23 L CB -0.570 41.576 42.059 0.144 0.000 0.890 23 L HN 0.415 nan 8.230 nan 0.000 0.432 24 R N 0.156 120.801 120.500 0.241 0.000 2.115 24 R HA -0.126 4.213 4.340 -0.002 0.000 0.230 24 R C 1.736 178.128 176.300 0.153 0.000 1.111 24 R CA 1.014 57.241 56.100 0.211 0.000 0.976 24 R CB -0.170 30.164 30.300 0.057 0.000 0.870 24 R HN 0.461 nan 8.270 nan 0.000 0.445 25 E N -0.140 120.122 120.200 0.103 0.000 2.512 25 E HA 0.037 4.385 4.350 -0.002 0.000 0.195 25 E C 0.615 177.270 176.600 0.092 0.000 1.083 25 E CA 0.317 56.763 56.400 0.077 0.000 0.873 25 E CB 0.275 30.003 29.700 0.048 0.000 0.897 25 E HN 0.475 nan 8.360 nan 0.000 0.514 26 G N 1.937 110.813 108.800 0.127 0.000 2.221 26 G HA2 -0.345 3.613 3.960 -0.002 0.000 0.265 26 G HA3 -0.345 3.613 3.960 -0.002 0.000 0.265 26 G C 0.093 175.064 174.900 0.118 0.000 1.041 26 G CA 0.317 45.492 45.100 0.125 0.000 0.807 26 G HN 0.185 nan 8.290 nan 0.000 0.502 27 R N -0.640 119.904 120.500 0.073 0.000 2.606 27 R HA 0.651 4.990 4.340 -0.002 0.000 0.249 27 R C 0.987 177.230 176.300 -0.094 0.000 1.127 27 R CA -0.195 55.932 56.100 0.045 0.000 1.133 27 R CB 0.649 30.955 30.300 0.009 0.000 1.243 27 R HN 0.272 nan 8.270 nan 0.000 0.558 28 G N -0.225 108.428 108.800 -0.244 0.000 2.462 28 G HA2 0.480 4.439 3.960 -0.002 0.000 0.319 28 G HA3 0.480 4.439 3.960 -0.002 0.000 0.319 28 G C -1.054 173.605 174.900 -0.401 0.000 1.171 28 G CA -0.432 44.228 45.100 -0.733 0.000 0.920 28 G HN 0.223 nan 8.290 nan 0.000 0.499 29 V N 1.429 121.091 119.914 -0.420 0.000 2.604 29 V HA 0.403 4.522 4.120 -0.002 0.000 0.305 29 V C -0.283 175.717 176.094 -0.155 0.000 1.043 29 V CA -0.754 61.418 62.300 -0.214 0.000 0.888 29 V CB 1.827 33.555 31.823 -0.157 0.000 0.995 29 V HN 0.767 nan 8.190 nan 0.000 0.429 30 M N 6.499 126.057 119.600 -0.070 0.000 2.094 30 M HA 0.444 4.922 4.480 -0.002 0.000 0.348 30 M C -0.964 175.340 176.300 0.006 0.000 1.267 30 M CA -0.009 55.287 55.300 -0.006 0.000 1.125 30 M CB 0.698 33.322 32.600 0.040 0.000 1.527 30 M HN 0.357 nan 8.290 nan 0.000 0.447 31 V N 7.478 127.411 119.914 0.032 0.000 2.406 31 V HA 0.443 4.562 4.120 -0.002 0.000 0.272 31 V C -0.018 176.150 176.094 0.123 0.000 1.043 31 V CA -0.461 61.873 62.300 0.058 0.000 0.915 31 V CB 0.628 32.502 31.823 0.084 0.000 0.988 31 V HN 0.795 nan 8.190 nan 0.000 0.466 32 L N 5.138 126.396 121.223 0.057 0.000 2.303 32 L HA 0.861 5.200 4.340 -0.002 0.000 0.266 32 L C -0.664 176.194 176.870 -0.020 0.000 1.011 32 L CA -0.741 54.145 54.840 0.076 0.000 0.818 32 L CB 2.187 44.280 42.059 0.057 0.000 1.326 32 L HN 0.732 nan 8.230 nan 0.000 0.435 40 E N 0.469 120.688 120.200 0.033 0.000 2.324 40 E HA 0.340 4.689 4.350 -0.002 0.000 0.271 40 E C -0.411 176.205 176.600 0.027 0.000 1.028 40 E CA -0.125 56.271 56.400 -0.008 0.000 0.890 40 E CB 0.411 30.071 29.700 -0.066 0.000 1.004 40 E HN 0.509 nan 8.360 nan 0.000 0.431 41 G N 3.768 112.555 108.800 -0.022 0.000 2.372 41 G HA2 0.290 4.249 3.960 -0.002 0.000 0.323 41 G HA3 0.290 4.249 3.960 -0.002 0.000 0.323 41 G C -1.128 173.726 174.900 -0.077 0.000 1.152 41 G CA -0.606 44.497 45.100 0.006 0.000 0.906 41 G HN 0.513 nan 8.290 nan 0.000 0.460 42 D N 2.054 122.424 120.400 -0.051 0.000 2.381 42 D HA 0.332 4.970 4.640 -0.002 0.000 0.235 42 D C 0.506 176.801 176.300 -0.008 0.000 1.068 42 D CA -0.162 53.786 54.000 -0.087 0.000 0.832 42 D CB 1.582 42.291 40.800 -0.152 0.000 1.101 42 D HN 0.240 nan 8.370 nan 0.000 0.515 43 M N 2.614 122.222 119.600 0.014 0.000 2.248 43 M HA 0.272 4.751 4.480 -0.002 0.000 0.345 43 M C 0.359 176.678 176.300 0.032 0.000 1.243 43 M CA 0.302 55.628 55.300 0.043 0.000 1.090 43 M CB 0.329 33.051 32.600 0.204 0.000 1.683 43 M HN 0.399 nan 8.290 nan 0.000 0.450 44 I N -0.758 119.720 120.570 -0.153 0.000 2.894 44 I HA 0.797 4.966 4.170 -0.002 0.000 0.302 44 I C -1.811 174.079 176.117 -0.380 0.000 1.188 44 I CA -0.843 60.410 61.300 -0.078 0.000 1.014 44 I CB 2.255 40.223 38.000 -0.054 0.000 1.242 44 I HN 0.518 nan 8.210 nan 0.000 0.430 45 F N 2.149 122.065 119.950 -0.057 0.000 2.613 45 F HA 0.614 5.140 4.527 -0.002 0.000 0.310 45 F C -2.567 173.130 175.800 -0.171 0.000 1.085 45 F CA -2.316 55.626 58.000 -0.096 0.000 0.945 45 F CB 1.873 40.830 39.000 -0.071 0.000 1.298 45 F HN 0.235 nan 8.300 nan 0.000 0.455 46 P HA 0.069 nan 4.420 nan 0.000 0.263 46 P C 0.114 177.311 177.300 -0.171 0.000 1.195 46 P CA 0.395 63.258 63.100 -0.395 0.000 0.762 46 P CB 0.780 31.945 31.700 -0.891 0.000 0.799 47 A N 4.740 127.483 122.820 -0.129 0.000 1.940 47 A HA -0.243 4.076 4.320 -0.002 0.000 0.219 47 A C 1.758 179.309 177.584 -0.054 0.000 1.176 47 A CA 1.604 53.607 52.037 -0.055 0.000 0.631 47 A CB -0.865 18.117 19.000 -0.029 0.000 0.814 47 A HN 0.615 nan 8.150 nan 0.000 0.446 48 E N -0.694 119.459 120.200 -0.078 0.000 2.150 48 E HA -0.117 4.231 4.350 -0.002 0.000 0.193 48 E C 1.857 178.464 176.600 0.011 0.000 0.985 48 E CA 1.522 57.923 56.400 0.001 0.000 0.814 48 E CB -0.326 29.433 29.700 0.098 0.000 0.752 48 E HN 0.832 nan 8.360 nan 0.000 0.466 49 T N -1.902 112.634 114.554 -0.031 0.000 3.001 49 T HA 0.172 4.521 4.350 -0.002 0.000 0.251 49 T C 0.887 175.592 174.700 0.008 0.000 1.040 49 T CA -0.373 61.739 62.100 0.020 0.000 0.985 49 T CB 0.081 68.977 68.868 0.046 0.000 1.011 49 T HN -0.064 nan 8.240 nan 0.000 0.509 50 M N 4.149 123.735 119.600 -0.023 0.000 2.248 50 M HA 0.220 4.699 4.480 -0.002 0.000 0.345 50 M C 0.240 176.482 176.300 -0.096 0.000 1.243 50 M CA 0.241 55.491 55.300 -0.083 0.000 1.090 50 M CB 0.675 33.190 32.600 -0.143 0.000 1.683 50 M HN 0.446 nan 8.290 nan 0.000 0.450 51 T N 1.103 115.581 114.554 -0.127 0.000 2.945 51 T HA 0.378 4.727 4.350 -0.002 0.000 0.286 51 T C 0.974 175.602 174.700 -0.119 0.000 1.025 51 T CA -1.171 60.874 62.100 -0.091 0.000 1.039 51 T CB 1.384 70.218 68.868 -0.056 0.000 1.068 51 T HN 0.508 nan 8.240 nan 0.000 0.497 52 V N 1.320 121.187 119.914 -0.079 0.000 2.332 52 V HA -0.164 3.955 4.120 -0.002 0.000 0.248 52 V C 2.805 178.852 176.094 -0.078 0.000 1.055 52 V CA 2.427 64.683 62.300 -0.075 0.000 1.038 52 V CB -1.108 30.686 31.823 -0.048 0.000 0.651 52 V HN 1.094 nan 8.190 nan 0.000 0.450 53 E N 0.021 120.184 120.200 -0.061 0.000 2.097 53 E HA -0.310 4.038 4.350 -0.002 0.000 0.196 53 E C 2.242 178.798 176.600 -0.074 0.000 1.000 53 E CA 1.846 58.220 56.400 -0.043 0.000 0.804 53 E CB -0.109 29.581 29.700 -0.017 0.000 0.740 53 E HN 0.732 nan 8.360 nan 0.000 0.454 54 Q N -0.389 119.320 119.800 -0.152 0.000 2.083 54 Q HA -0.159 4.180 4.340 -0.002 0.000 0.198 54 Q C 2.159 177.955 176.000 -0.340 0.000 0.969 54 Q CA 1.474 57.092 55.803 -0.310 0.000 0.838 54 Q CB -0.162 28.215 28.738 -0.602 0.000 0.900 54 Q HN 0.299 nan 8.270 nan 0.000 0.436 55 M N 1.025 120.466 119.600 -0.265 0.000 2.117 55 M HA -0.098 4.381 4.480 -0.002 0.000 0.262 55 M C 1.977 178.217 176.300 -0.101 0.000 1.065 55 M CA 1.822 57.011 55.300 -0.185 0.000 1.114 55 M CB -0.531 31.991 32.600 -0.130 0.000 1.361 55 M HN 0.147 nan 8.290 nan 0.000 0.408 56 A N 0.182 122.956 122.820 -0.076 0.000 1.865 56 A HA -0.167 4.151 4.320 -0.002 0.000 0.217 56 A C 2.165 179.742 177.584 -0.011 0.000 1.191 56 A CA 1.989 54.004 52.037 -0.037 0.000 0.623 56 A CB -1.422 17.563 19.000 -0.026 0.000 0.826 56 A HN 0.604 nan 8.150 nan 0.000 0.444 57 L N -0.004 121.222 121.223 0.004 0.000 2.021 57 L HA -0.181 4.157 4.340 -0.002 0.000 0.215 57 L C 2.647 179.586 176.870 0.114 0.000 1.074 57 L CA 3.122 58.014 54.840 0.086 0.000 0.760 57 L CB -1.072 41.026 42.059 0.065 0.000 0.889 57 L HN 0.514 nan 8.230 nan 0.000 0.433 58 T N -1.853 112.726 114.554 0.041 0.000 2.904 58 T HA -0.088 4.261 4.350 -0.002 0.000 0.267 58 T C 1.941 176.658 174.700 0.028 0.000 1.059 58 T CA 1.433 63.570 62.100 0.062 0.000 1.137 58 T CB -0.409 68.493 68.868 0.057 0.000 0.879 58 T HN 0.419 nan 8.240 nan 0.000 0.467 59 I N 0.700 121.272 120.570 0.003 0.000 2.439 59 I HA 0.023 4.192 4.170 -0.002 0.000 0.251 59 I C 2.799 178.893 176.117 -0.039 0.000 1.139 59 I CA 0.994 62.290 61.300 -0.007 0.000 1.438 59 I CB -0.326 37.668 38.000 -0.010 0.000 1.085 59 I HN 0.191 nan 8.210 nan 0.000 0.427 60 R N 0.736 121.204 120.500 -0.053 0.000 2.148 60 R HA -0.128 4.211 4.340 -0.002 0.000 0.223 60 R C 1.290 177.393 176.300 -0.330 0.000 1.088 60 R CA 1.895 57.896 56.100 -0.166 0.000 0.985 60 R CB -0.391 29.819 30.300 -0.150 0.000 0.880 60 R HN 0.436 nan 8.270 nan 0.000 0.451 61 H N -1.934 117.101 119.070 -0.059 0.000 3.233 61 H HA 0.417 4.972 4.556 -0.002 0.000 0.263 61 H C 0.316 175.533 175.328 -0.184 0.000 1.168 61 H CA 0.123 56.081 56.048 -0.149 0.000 1.159 61 H CB 1.108 30.699 29.762 -0.284 0.000 1.593 61 H HN 0.294 nan 8.280 nan 0.000 0.580 62 G N -0.259 108.527 108.800 -0.023 0.000 2.568 62 G HA2 0.198 4.157 3.960 -0.002 0.000 0.293 62 G HA3 0.198 4.157 3.960 -0.002 0.000 0.293 62 G C 1.067 175.938 174.900 -0.048 0.000 1.347 62 G CA -0.024 45.051 45.100 -0.042 0.000 1.039 62 G HN 0.281 nan 8.290 nan 0.000 0.523 63 S N -1.809 113.861 115.700 -0.050 0.000 2.547 63 S HA 0.196 4.665 4.470 -0.002 0.000 0.235 63 S C 2.025 176.603 174.600 -0.037 0.000 0.980 63 S CA 1.106 59.275 58.200 -0.053 0.000 0.941 63 S CB -0.265 62.895 63.200 -0.068 0.000 0.763 63 S HN 2.340 nan 8.310 nan 0.000 0.532 64 G N 1.360 110.153 108.800 -0.013 0.000 2.245 64 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.264 64 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.264 64 G C 0.154 175.090 174.900 0.060 0.000 0.985 64 G CA 0.357 45.471 45.100 0.022 0.000 0.625 64 G HN 0.662 nan 8.290 nan 0.000 0.536 65 I N 2.100 122.662 120.570 -0.013 0.000 2.243 65 I HA 0.325 4.494 4.170 -0.002 0.000 0.297 65 I C 0.256 176.403 176.117 0.050 0.000 1.161 65 I CA -0.483 60.753 61.300 -0.106 0.000 1.298 65 I CB 0.921 38.740 38.000 -0.302 0.000 1.475 65 I HN -0.108 nan 8.210 nan 0.000 0.561 66 V N 5.487 125.577 119.914 0.293 0.000 2.348 66 V HA 0.202 4.321 4.120 -0.002 0.000 0.270 66 V C 0.258 176.568 176.094 0.361 0.000 1.037 66 V CA -0.417 62.036 62.300 0.255 0.000 0.872 66 V CB 0.825 32.754 31.823 0.176 0.000 1.002 66 V HN 0.738 nan 8.190 nan 0.000 0.464 67 C N 5.578 125.023 119.300 0.241 0.000 2.365 67 C HA 0.645 5.104 4.460 -0.002 0.000 0.349 67 C C 0.158 175.224 174.990 0.126 0.000 1.191 67 C CA -0.739 58.420 59.018 0.235 0.000 2.114 67 C CB 1.161 28.983 27.740 0.138 0.000 2.367 67 C HN 0.763 nan 8.230 nan 0.000 0.530 68 L N 2.952 124.237 121.223 0.103 0.000 2.335 68 L HA 0.446 4.784 4.340 -0.002 0.000 0.268 68 L C -0.245 176.643 176.870 0.029 0.000 1.037 68 L CA 0.034 54.907 54.840 0.054 0.000 0.895 68 L CB -0.192 41.891 42.059 0.040 0.000 1.266 68 L HN 0.849 nan 8.230 nan 0.000 0.439 69 C N 6.049 125.357 119.300 0.013 0.000 2.634 69 C HA 0.431 4.890 4.460 -0.002 0.000 0.418 69 C C 0.709 175.701 174.990 0.004 0.000 1.373 69 C CA -0.433 58.582 59.018 -0.004 0.000 1.756 69 C CB -1.688 26.047 27.740 -0.008 0.000 2.589 69 C HN 0.814 nan 8.230 nan 0.000 0.602 70 I N 0.913 121.484 120.570 0.002 0.000 3.354 70 I HA 0.755 4.923 4.170 -0.002 0.000 0.316 70 I C -0.014 176.108 176.117 0.009 0.000 1.182 70 I CA -0.525 60.781 61.300 0.010 0.000 0.942 70 I CB 1.976 39.985 38.000 0.015 0.000 1.299 70 I HN 0.527 nan 8.210 nan 0.000 0.473 71 T N -1.913 112.650 114.554 0.015 0.000 2.934 71 T HA 0.285 4.634 4.350 -0.002 0.000 0.283 71 T C 0.714 175.423 174.700 0.015 0.000 1.005 71 T CA -0.101 62.008 62.100 0.015 0.000 1.041 71 T CB 1.819 70.699 68.868 0.019 0.000 1.042 71 T HN 0.862 nan 8.240 nan 0.000 0.505 72 E N 0.568 120.777 120.200 0.014 0.000 2.219 72 E HA -0.207 4.142 4.350 -0.002 0.000 0.198 72 E C 1.323 177.932 176.600 0.016 0.000 0.998 72 E CA 1.815 58.224 56.400 0.015 0.000 0.818 72 E CB -0.369 29.340 29.700 0.015 0.000 0.741 72 E HN 0.705 nan 8.360 nan 0.000 0.477 73 D N -0.792 119.618 120.400 0.017 0.000 2.183 73 D HA -0.077 4.562 4.640 -0.002 0.000 0.205 73 D C 1.924 178.235 176.300 0.017 0.000 0.962 73 D CA 0.726 54.736 54.000 0.017 0.000 0.849 73 D CB -0.132 40.678 40.800 0.017 0.000 0.978 73 D HN 0.062 nan 8.370 nan 0.000 0.488 74 R N 1.795 122.306 120.500 0.018 0.000 2.120 74 R HA -0.055 4.284 4.340 -0.002 0.000 0.234 74 R C 2.061 178.372 176.300 0.017 0.000 1.123 74 R CA 1.079 57.190 56.100 0.018 0.000 0.975 74 R CB -0.372 29.940 30.300 0.020 0.000 0.866 74 R HN 0.018 nan 8.270 nan 0.000 0.446 75 R N 0.507 121.017 120.500 0.018 0.000 2.073 75 R HA -0.095 4.244 4.340 -0.002 0.000 0.234 75 R C 1.787 178.097 176.300 0.018 0.000 1.134 75 R CA 1.837 57.949 56.100 0.019 0.000 0.952 75 R CB -0.126 30.187 30.300 0.021 0.000 0.850 75 R HN 0.188 nan 8.270 nan 0.000 0.433 76 K N 0.276 120.686 120.400 0.017 0.000 2.097 76 K HA -0.210 4.108 4.320 -0.002 0.000 0.206 76 K C 2.225 178.833 176.600 0.014 0.000 1.049 76 K CA 1.562 57.858 56.287 0.015 0.000 0.933 76 K CB -0.123 32.386 32.500 0.014 0.000 0.717 76 K HN 0.315 nan 8.250 nan 0.000 0.442 77 Q N 0.897 120.705 119.800 0.014 0.000 2.084 77 Q HA -0.143 4.196 4.340 -0.002 0.000 0.202 77 Q C 1.846 177.854 176.000 0.012 0.000 0.978 77 Q CA 1.308 57.119 55.803 0.013 0.000 0.844 77 Q CB 0.063 28.809 28.738 0.014 0.000 0.898 77 Q HN 0.296 nan 8.270 nan 0.000 0.426 78 L N 0.032 121.263 121.223 0.013 0.000 2.492 78 L HA 0.034 4.373 4.340 -0.002 0.000 0.223 78 L C 0.129 177.005 176.870 0.011 0.000 1.132 78 L CA 0.176 55.023 54.840 0.011 0.000 0.850 78 L CB 0.114 42.180 42.059 0.011 0.000 0.966 78 L HN 0.285 nan 8.230 nan 0.000 0.454 79 D N 0.990 121.398 120.400 0.013 0.000 2.778 79 D HA -0.183 4.455 4.640 -0.002 0.000 0.246 79 D C -0.765 175.544 176.300 0.015 0.000 1.107 79 D CA 0.490 54.498 54.000 0.013 0.000 0.732 79 D CB -1.058 39.748 40.800 0.010 0.000 1.055 79 D HN 0.133 nan 8.370 nan 0.000 0.429 80 L N 1.171 122.405 121.223 0.019 0.000 2.294 80 L HA 0.549 4.888 4.340 -0.002 0.000 0.283 80 L C -1.870 175.017 176.870 0.029 0.000 1.015 80 L CA -1.876 52.978 54.840 0.024 0.000 0.831 80 L CB 1.526 43.602 42.059 0.028 0.000 1.217 80 L HN -0.032 nan 8.230 nan 0.000 0.420 81 P HA 0.133 nan 4.420 nan 0.000 0.272 81 P C -0.353 176.974 177.300 0.044 0.000 1.223 81 P CA -0.461 62.657 63.100 0.031 0.000 0.784 81 P CB 0.455 32.171 31.700 0.026 0.000 0.923 82 M N 2.721 122.348 119.600 0.046 0.000 2.252 82 M HA 0.057 4.535 4.480 -0.002 0.000 0.348 82 M C 1.724 178.063 176.300 0.065 0.000 1.334 82 M CA 0.403 55.740 55.300 0.062 0.000 1.071 82 M CB -0.328 32.305 32.600 0.055 0.000 1.763 82 M HN 0.576 nan 8.290 nan 0.000 0.452 83 M N 3.942 123.595 119.600 0.089 0.000 2.088 83 M HA -0.141 4.338 4.480 -0.002 0.000 0.256 83 M C 0.382 176.713 176.300 0.052 0.000 1.071 83 M CA 1.746 57.091 55.300 0.074 0.000 1.097 83 M CB 0.233 32.891 32.600 0.096 0.000 1.315 83 M HN 0.529 nan 8.290 nan 0.000 0.406 84 V N -1.041 118.910 119.914 0.061 0.000 2.581 84 V HA 0.290 4.408 4.120 -0.002 0.000 0.303 84 V C 0.662 176.780 176.094 0.041 0.000 1.041 84 V CA -0.522 61.805 62.300 0.044 0.000 0.907 84 V CB 1.476 33.327 31.823 0.046 0.000 0.994 84 V HN 0.608 nan 8.190 nan 0.000 0.442 85 E N 3.000 123.218 120.200 0.030 0.000 2.076 85 E HA -0.110 4.239 4.350 -0.002 0.000 0.190 85 E C 0.618 177.233 176.600 0.026 0.000 0.979 85 E CA 1.116 57.531 56.400 0.026 0.000 0.807 85 E CB -0.000 29.711 29.700 0.019 0.000 0.761 85 E HN 0.735 nan 8.360 nan 0.000 0.454 86 N N 1.534 120.249 118.700 0.024 0.000 2.626 86 N HA 0.036 4.774 4.740 -0.002 0.000 0.242 86 N C -1.351 174.176 175.510 0.029 0.000 1.005 86 N CA -0.566 52.498 53.050 0.023 0.000 0.905 86 N CB 0.758 39.255 38.487 0.016 0.000 1.128 86 N HN 0.022 nan 8.380 nan 0.000 0.512 87 N N 1.879 120.602 118.700 0.037 0.000 2.452 87 N HA -0.015 4.724 4.740 -0.002 0.000 0.266 87 N C 0.341 175.874 175.510 0.038 0.000 1.209 87 N CA 0.498 53.578 53.050 0.050 0.000 0.929 87 N CB 0.750 39.275 38.487 0.063 0.000 1.063 87 N HN 0.701 nan 8.380 nan 0.000 0.472 88 T N -1.203 113.373 114.554 0.036 0.000 3.040 88 T HA 0.080 4.429 4.350 -0.002 0.000 0.266 88 T C 0.775 175.488 174.700 0.022 0.000 1.005 88 T CA -0.334 61.778 62.100 0.021 0.000 0.906 88 T CB -0.316 68.559 68.868 0.011 0.000 1.082 88 T HN 0.411 nan 8.240 nan 0.000 0.531 89 S N 1.133 116.864 115.700 0.051 0.000 2.566 89 S HA 0.461 4.930 4.470 -0.002 0.000 0.280 89 S C 1.734 176.352 174.600 0.030 0.000 1.343 89 S CA -0.157 58.086 58.200 0.072 0.000 1.036 89 S CB 0.678 63.966 63.200 0.147 0.000 0.866 89 S HN 0.553 nan 8.310 nan 0.000 0.526 90 A N 1.468 124.282 122.820 -0.009 0.000 2.178 90 A HA 0.049 4.368 4.320 -0.002 0.000 0.218 90 A C 0.976 178.274 177.584 -0.477 0.000 1.157 90 A CA 0.946 52.832 52.037 -0.252 0.000 0.689 90 A CB -0.813 17.973 19.000 -0.357 0.000 0.787 90 A HN 0.939 nan 8.150 nan 0.000 0.465 91 Y N -1.831 118.491 120.300 0.037 0.000 2.626 91 Y HA 0.388 4.936 4.550 -0.003 0.000 0.248 91 Y C 1.484 177.400 175.900 0.028 0.000 1.147 91 Y CA -0.322 57.797 58.100 0.032 0.000 1.219 91 Y CB 0.132 38.614 38.460 0.037 0.000 1.279 91 Y HN 0.308 nan 8.280 nan 0.000 0.541 92 G N 0.986 109.867 108.800 0.136 0.000 2.366 92 G HA2 -0.346 3.613 3.960 -0.002 0.000 0.299 92 G HA3 -0.346 3.613 3.960 -0.002 0.000 0.299 92 G C 0.916 175.879 174.900 0.104 0.000 1.020 92 G CA 0.922 46.083 45.100 0.101 0.000 1.026 92 G HN 0.393 nan 8.290 nan 0.000 0.512 93 T N -0.380 114.258 114.554 0.141 0.000 2.699 93 T HA 0.153 4.502 4.350 -0.002 0.000 0.268 93 T C 2.276 176.917 174.700 -0.097 0.000 1.036 93 T CA 2.031 64.156 62.100 0.041 0.000 1.147 93 T CB -0.286 68.641 68.868 0.097 0.000 0.862 93 T HN 2.236 nan 8.240 nan 0.000 0.446 94 G N 1.181 109.984 108.800 0.004 0.000 2.255 94 G HA2 -0.168 3.791 3.960 -0.002 0.000 0.239 94 G HA3 -0.168 3.791 3.960 -0.002 0.000 0.239 94 G C -0.136 174.728 174.900 -0.059 0.000 1.083 94 G CA -0.722 44.370 45.100 -0.012 0.000 0.826 94 G HN 0.430 nan 8.290 nan 0.000 0.493 95 F N 1.397 121.373 119.950 0.043 0.000 2.471 95 F HA 0.508 5.035 4.527 0.001 0.000 0.353 95 F C 1.693 177.522 175.800 0.049 0.000 1.113 95 F CA 0.677 58.710 58.000 0.054 0.000 1.262 95 F CB 0.871 39.906 39.000 0.058 0.000 1.146 95 F HN 0.305 nan 8.300 nan 0.000 0.578 96 T N -0.832 113.860 114.554 0.228 0.000 2.920 96 T HA 0.522 4.871 4.350 -0.002 0.000 0.292 96 T C -0.134 174.658 174.700 0.153 0.000 1.093 96 T CA -0.908 61.280 62.100 0.147 0.000 0.944 96 T CB 0.580 69.503 68.868 0.093 0.000 1.605 96 T HN 0.248 nan 8.240 nan 0.000 0.590 97 V N 2.537 122.507 119.914 0.093 0.000 2.572 97 V HA 0.317 4.436 4.120 -0.002 0.000 0.291 97 V C 1.441 177.572 176.094 0.061 0.000 1.039 97 V CA -0.155 62.185 62.300 0.067 0.000 1.055 97 V CB 0.620 32.465 31.823 0.036 0.000 0.969 97 V HN 1.230 nan 8.190 nan 0.000 0.482 98 T N 4.488 119.069 114.554 0.045 0.000 2.701 98 T HA 0.561 4.910 4.350 -0.002 0.000 0.303 98 T C -0.282 174.377 174.700 -0.067 0.000 1.030 98 T CA -0.245 61.845 62.100 -0.017 0.000 1.010 98 T CB 0.679 69.498 68.868 -0.082 0.000 1.007 98 T HN 0.661 nan 8.240 nan 0.000 0.532 99 I N -2.845 117.648 120.570 -0.129 0.000 2.994 99 I HA 0.892 5.060 4.170 -0.002 0.000 0.306 99 I C -1.168 174.893 176.117 -0.094 0.000 1.195 99 I CA -1.392 59.856 61.300 -0.087 0.000 1.001 99 I CB 2.485 40.453 38.000 -0.053 0.000 1.244 99 I HN 0.574 nan 8.210 nan 0.000 0.437 100 E N 2.380 122.551 120.200 -0.048 0.000 2.292 100 E HA 0.702 5.051 4.350 -0.002 0.000 0.272 100 E C -0.826 175.763 176.600 -0.018 0.000 0.881 100 E CA -0.712 55.674 56.400 -0.024 0.000 0.754 100 E CB 2.290 31.995 29.700 0.007 0.000 1.201 100 E HN 0.907 nan 8.360 nan 0.000 0.425 101 A N 2.900 125.709 122.820 -0.018 0.000 2.561 101 A HA 0.313 4.631 4.320 -0.002 0.000 0.251 101 A C 1.140 178.718 177.584 -0.010 0.000 1.062 101 A CA 0.853 52.882 52.037 -0.014 0.000 0.761 101 A CB -0.060 18.930 19.000 -0.016 0.000 0.986 101 A HN 0.763 nan 8.150 nan 0.000 0.510 102 A N 2.618 125.433 122.820 -0.008 0.000 2.225 102 A HA 0.183 4.501 4.320 -0.002 0.000 0.215 102 A C 0.777 178.357 177.584 -0.006 0.000 1.164 102 A CA 1.399 53.432 52.037 -0.006 0.000 0.710 102 A CB -0.438 18.559 19.000 -0.004 0.000 0.780 102 A HN 0.956 nan 8.150 nan 0.000 0.473 103 E N -4.761 115.434 120.200 -0.007 0.000 2.423 103 E HA 0.480 4.828 4.350 -0.002 0.000 0.280 103 E C 0.313 176.907 176.600 -0.011 0.000 1.030 103 E CA -0.756 55.639 56.400 -0.008 0.000 0.812 103 E CB 0.471 30.167 29.700 -0.006 0.000 1.313 103 E HN 0.875 nan 8.360 nan 0.000 0.456 104 G N -0.405 108.389 108.800 -0.011 0.000 2.199 104 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.254 104 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.254 104 G C 0.273 175.162 174.900 -0.019 0.000 0.982 104 G CA 0.296 45.388 45.100 -0.014 0.000 0.632 104 G HN 1.191 nan 8.290 nan 0.000 0.529 105 V N -2.182 117.720 119.914 -0.020 0.000 3.103 105 V HA 0.968 5.087 4.120 -0.002 0.000 0.318 105 V C 0.864 176.942 176.094 -0.028 0.000 1.114 105 V CA 0.839 63.123 62.300 -0.027 0.000 1.020 105 V CB 1.371 33.177 31.823 -0.029 0.000 1.085 105 V HN 1.035 nan 8.190 nan 0.000 0.446 106 T N -1.968 112.563 114.554 -0.038 0.000 3.518 106 T HA 0.078 4.427 4.350 -0.002 0.000 0.211 106 T C 1.570 176.242 174.700 -0.047 0.000 0.940 106 T CA 1.199 63.277 62.100 -0.037 0.000 1.307 106 T CB -0.318 68.528 68.868 -0.038 0.000 1.392 106 T HN 1.180 nan 8.240 nan 0.000 0.382 107 T N -1.446 113.063 114.554 -0.076 0.000 3.057 107 T HA 0.424 4.773 4.350 -0.002 0.000 0.254 107 T C 1.878 176.450 174.700 -0.212 0.000 1.094 107 T CA 1.120 63.151 62.100 -0.115 0.000 1.088 107 T CB -0.502 68.289 68.868 -0.128 0.000 0.934 107 T HN 1.607 nan 8.240 nan 0.000 0.497 108 G N 0.159 108.856 108.800 -0.172 0.000 2.143 108 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.249 108 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.249 108 G C 0.708 175.450 174.900 -0.262 0.000 0.981 108 G CA 0.281 45.280 45.100 -0.168 0.000 0.665 108 G HN 0.604 nan 8.290 nan 0.000 0.528 109 V N 1.008 120.744 119.914 -0.297 0.000 3.212 109 V HA 0.188 4.307 4.120 -0.002 0.000 0.244 109 V C 1.972 177.998 176.094 -0.113 0.000 1.151 109 V CA 1.304 63.457 62.300 -0.245 0.000 1.119 109 V CB 0.372 32.022 31.823 -0.290 0.000 0.838 109 V HN 0.971 nan 8.190 nan 0.000 0.470 110 S N 1.270 116.909 115.700 -0.101 0.000 2.566 110 S HA 0.310 4.779 4.470 -0.002 0.000 0.280 110 S C 1.519 176.086 174.600 -0.055 0.000 1.343 110 S CA 0.229 58.389 58.200 -0.066 0.000 1.036 110 S CB 1.339 64.504 63.200 -0.059 0.000 0.866 110 S HN 0.479 nan 8.310 nan 0.000 0.526 111 A N 3.191 125.983 122.820 -0.046 0.000 1.892 111 A HA -0.012 4.307 4.320 -0.002 0.000 0.218 111 A C 2.489 180.043 177.584 -0.050 0.000 1.188 111 A CA 2.248 54.257 52.037 -0.047 0.000 0.631 111 A CB -1.783 17.188 19.000 -0.048 0.000 0.822 111 A HN 1.486 nan 8.150 nan 0.000 0.447 112 A N -0.206 122.586 122.820 -0.046 0.000 1.892 112 A HA -0.263 4.055 4.320 -0.002 0.000 0.218 112 A C 1.821 179.379 177.584 -0.043 0.000 1.188 112 A CA 2.264 54.276 52.037 -0.042 0.000 0.631 112 A CB -0.725 18.254 19.000 -0.036 0.000 0.822 112 A HN 0.493 nan 8.150 nan 0.000 0.447 113 D N -0.847 119.524 120.400 -0.049 0.000 2.097 113 D HA -0.094 4.544 4.640 -0.002 0.000 0.197 113 D C 2.331 178.602 176.300 -0.048 0.000 0.984 113 D CA 0.995 54.964 54.000 -0.051 0.000 0.826 113 D CB -0.298 40.461 40.800 -0.069 0.000 0.973 113 D HN 0.365 nan 8.370 nan 0.000 0.460 114 R N 0.703 121.174 120.500 -0.049 0.000 2.094 114 R HA -0.104 4.235 4.340 -0.002 0.000 0.239 114 R C 2.393 178.669 176.300 -0.040 0.000 1.137 114 R CA 0.751 56.826 56.100 -0.041 0.000 0.943 114 R CB -1.248 29.035 30.300 -0.028 0.000 0.850 114 R HN 0.171 nan 8.270 nan 0.000 0.433 115 V N 1.487 121.374 119.914 -0.045 0.000 2.219 115 V HA -0.290 3.828 4.120 -0.002 0.000 0.248 115 V C 2.467 178.541 176.094 -0.034 0.000 1.053 115 V CA 2.543 64.816 62.300 -0.045 0.000 1.009 115 V CB -0.956 30.835 31.823 -0.053 0.000 0.636 115 V HN 0.414 nan 8.190 nan 0.000 0.445 116 T N -0.329 114.206 114.554 -0.032 0.000 2.649 116 T HA -0.302 4.047 4.350 -0.002 0.000 0.268 116 T C 1.849 176.535 174.700 -0.023 0.000 1.036 116 T CA 2.381 64.466 62.100 -0.025 0.000 1.157 116 T CB -0.596 68.257 68.868 -0.026 0.000 0.861 116 T HN 0.617 nan 8.240 nan 0.000 0.445 117 T N 1.453 115.990 114.554 -0.028 0.000 2.746 117 T HA -0.075 4.274 4.350 -0.002 0.000 0.267 117 T C 2.152 176.838 174.700 -0.023 0.000 1.039 117 T CA 0.992 63.076 62.100 -0.028 0.000 1.142 117 T CB -0.517 68.328 68.868 -0.039 0.000 0.866 117 T HN 0.183 nan 8.240 nan 0.000 0.444 118 V N 1.447 121.347 119.914 -0.024 0.000 2.358 118 V HA -0.142 3.977 4.120 -0.002 0.000 0.246 118 V C 2.605 178.693 176.094 -0.010 0.000 1.047 118 V CA 1.569 63.859 62.300 -0.016 0.000 1.035 118 V CB -0.496 31.316 31.823 -0.018 0.000 0.658 118 V HN 0.400 nan 8.190 nan 0.000 0.452 119 R N 0.101 120.594 120.500 -0.011 0.000 2.115 119 R HA -0.069 4.270 4.340 -0.002 0.000 0.230 119 R C 2.348 178.648 176.300 -0.000 0.000 1.111 119 R CA 1.305 57.403 56.100 -0.004 0.000 0.976 119 R CB -0.495 29.802 30.300 -0.006 0.000 0.870 119 R HN 0.533 nan 8.270 nan 0.000 0.445 120 A N 1.237 124.054 122.820 -0.004 0.000 1.969 120 A HA -0.024 4.295 4.320 -0.002 0.000 0.218 120 A C 2.325 179.910 177.584 0.001 0.000 1.169 120 A CA 1.455 53.491 52.037 -0.002 0.000 0.635 120 A CB -0.361 18.635 19.000 -0.006 0.000 0.810 120 A HN 0.363 nan 8.150 nan 0.000 0.445 121 A N 0.557 123.377 122.820 -0.001 0.000 1.897 121 A HA 0.009 4.328 4.320 -0.002 0.000 0.215 121 A C 2.131 179.720 177.584 0.009 0.000 1.181 121 A CA 1.416 53.455 52.037 0.003 0.000 0.620 121 A CB -0.645 18.356 19.000 0.001 0.000 0.821 121 A HN 0.872 nan 8.150 nan 0.000 0.443 122 I N -3.421 117.156 120.570 0.011 0.000 2.480 122 I HA 0.083 4.252 4.170 -0.002 0.000 0.251 122 I C 1.041 177.171 176.117 0.022 0.000 1.124 122 I CA 0.206 61.517 61.300 0.019 0.000 1.444 122 I CB -0.434 37.579 38.000 0.022 0.000 1.098 122 I HN 0.001 nan 8.210 nan 0.000 0.428 123 K N 3.782 124.192 120.400 0.018 0.000 2.502 123 K HA -0.237 4.082 4.320 -0.002 0.000 0.268 123 K C -0.373 176.239 176.600 0.019 0.000 1.025 123 K CA 0.862 57.160 56.287 0.018 0.000 1.139 123 K CB -0.146 32.362 32.500 0.012 0.000 0.810 123 K HN 0.474 nan 8.250 nan 0.000 0.483 124 D N 2.992 123.405 120.400 0.022 0.000 2.586 124 D HA 0.019 4.658 4.640 -0.002 0.000 0.234 124 D C 0.782 177.091 176.300 0.016 0.000 1.132 124 D CA 1.960 55.973 54.000 0.020 0.000 0.860 124 D CB 0.013 40.825 40.800 0.020 0.000 1.159 124 D HN 0.724 nan 8.370 nan 0.000 0.490 125 G N 2.796 111.605 108.800 0.015 0.000 2.273 125 G HA2 -0.115 3.843 3.960 -0.002 0.000 0.280 125 G HA3 -0.115 3.843 3.960 -0.002 0.000 0.280 125 G C 0.380 175.287 174.900 0.011 0.000 1.047 125 G CA 0.154 45.261 45.100 0.012 0.000 0.869 125 G HN 0.929 nan 8.290 nan 0.000 0.502 126 A N -0.389 122.438 122.820 0.012 0.000 2.488 126 A HA 0.622 4.940 4.320 -0.002 0.000 0.249 126 A C 0.686 178.275 177.584 0.009 0.000 1.083 126 A CA 0.959 53.001 52.037 0.009 0.000 0.768 126 A CB 0.307 19.312 19.000 0.010 0.000 1.017 126 A HN 1.187 nan 8.150 nan 0.000 0.496 127 K N 2.666 123.070 120.400 0.007 0.000 2.238 127 K HA 0.672 4.991 4.320 -0.002 0.000 0.239 127 K C -2.716 173.887 176.600 0.005 0.000 0.987 127 K CA -1.900 54.390 56.287 0.006 0.000 0.857 127 K CB 0.454 32.958 32.500 0.006 0.000 1.154 127 K HN 0.166 nan 8.250 nan 0.000 0.439 128 P HA -0.180 nan 4.420 nan 0.000 0.216 128 P C 0.348 177.649 177.300 0.002 0.000 1.150 128 P CA 1.335 64.438 63.100 0.004 0.000 0.837 128 P CB -0.031 31.672 31.700 0.005 0.000 0.786 129 S N -0.743 114.958 115.700 0.002 0.000 2.528 129 S HA -0.140 4.329 4.470 -0.002 0.000 0.244 129 S C 1.253 175.853 174.600 0.000 0.000 0.982 129 S CA 1.129 59.330 58.200 0.001 0.000 0.953 129 S CB -0.981 62.220 63.200 0.002 0.000 0.754 129 S HN 0.180 nan 8.310 nan 0.000 0.529 130 D N 0.922 121.322 120.400 0.001 0.000 2.363 130 D HA 0.231 4.870 4.640 -0.002 0.000 0.220 130 D C 0.216 176.514 176.300 -0.003 0.000 0.994 130 D CA 0.443 54.443 54.000 -0.001 0.000 0.890 130 D CB 0.096 40.897 40.800 0.001 0.000 0.906 130 D HN 0.383 nan 8.370 nan 0.000 0.530 131 L N 0.035 121.256 121.223 -0.003 0.000 2.388 131 L HA 0.405 4.743 4.340 -0.002 0.000 0.264 131 L C -0.351 176.514 176.870 -0.007 0.000 0.998 131 L CA -0.774 54.062 54.840 -0.007 0.000 0.817 131 L CB 2.388 44.443 42.059 -0.007 0.000 1.338 131 L HN -0.327 nan 8.230 nan 0.000 0.414 132 N N 0.834 119.527 118.700 -0.011 0.000 2.321 132 N HA 0.644 5.383 4.740 -0.002 0.000 0.299 132 N C -1.375 174.124 175.510 -0.018 0.000 1.048 132 N CA -0.932 52.111 53.050 -0.010 0.000 0.836 132 N CB 1.746 40.229 38.487 -0.006 0.000 1.269 132 N HN 0.395 nan 8.380 nan 0.000 0.486 133 R N 1.386 121.876 120.500 -0.017 0.000 2.561 133 R HA 0.521 4.859 4.340 -0.002 0.000 0.297 133 R C -2.359 173.926 176.300 -0.024 0.000 0.969 133 R CA -1.264 54.822 56.100 -0.024 0.000 0.879 133 R CB 0.490 30.782 30.300 -0.014 0.000 1.178 133 R HN 0.419 nan 8.270 nan 0.000 0.445 134 P HA 0.756 nan 4.420 nan 0.000 0.293 134 P C -0.411 176.827 177.300 -0.103 0.000 1.304 134 P CA -0.722 62.336 63.100 -0.071 0.000 0.767 134 P CB 1.025 32.677 31.700 -0.079 0.000 1.247 135 G N -1.829 106.856 108.800 -0.192 0.000 2.494 135 G HA2 0.269 4.228 3.960 -0.002 0.000 0.308 135 G HA3 0.269 4.228 3.960 -0.002 0.000 0.308 135 G C -1.049 173.561 174.900 -0.483 0.000 1.263 135 G CA -0.389 44.577 45.100 -0.223 0.000 0.840 135 G HN 0.513 nan 8.290 nan 0.000 0.479 136 H N -1.673 117.204 119.070 -0.321 0.000 2.672 136 H HA 0.519 5.074 4.556 -0.002 0.000 0.277 136 H C 0.219 175.065 175.328 -0.805 0.000 1.074 136 H CA -0.054 55.715 56.048 -0.465 0.000 1.173 136 H CB 1.049 30.702 29.762 -0.182 0.000 1.558 136 H HN 0.220 nan 8.280 nan 0.000 0.539 137 V N 1.331 120.857 119.914 -0.646 0.000 2.513 137 V HA 0.252 4.371 4.120 -0.002 0.000 0.299 137 V C -0.851 174.859 176.094 -0.641 0.000 1.035 137 V CA -0.789 61.175 62.300 -0.561 0.000 0.889 137 V CB 1.212 32.923 31.823 -0.186 0.000 0.988 137 V HN 0.132 nan 8.190 nan 0.000 0.440 138 F N 4.932 124.937 119.950 0.092 0.000 2.359 138 F HA 0.509 5.033 4.527 -0.004 0.000 0.369 138 F C -2.431 173.457 175.800 0.147 0.000 1.084 138 F CA -2.963 55.131 58.000 0.157 0.000 1.096 138 F CB 0.865 40.018 39.000 0.255 0.000 1.335 138 F HN 0.272 nan 8.300 nan 0.000 0.457 139 P HA 0.196 nan 4.420 nan 0.000 0.271 139 P C -0.662 176.687 177.300 0.081 0.000 1.216 139 P CA 0.049 63.220 63.100 0.119 0.000 0.771 139 P CB 0.858 32.605 31.700 0.080 0.000 0.864 140 L N 3.306 124.520 121.223 -0.014 0.000 2.343 140 L HA 0.432 4.771 4.340 -0.002 0.000 0.278 140 L C 0.602 177.435 176.870 -0.062 0.000 0.996 140 L CA -0.793 53.973 54.840 -0.122 0.000 0.831 140 L CB 1.602 43.531 42.059 -0.217 0.000 1.232 140 L HN 0.249 nan 8.230 nan 0.000 0.413 141 R N 3.163 123.636 120.500 -0.045 0.000 2.248 141 R HA 0.479 4.818 4.340 -0.002 0.000 0.328 141 R C -0.326 175.960 176.300 -0.024 0.000 1.067 141 R CA -0.178 55.911 56.100 -0.018 0.000 0.924 141 R CB 1.251 31.552 30.300 0.003 0.000 1.013 141 R HN 0.700 nan 8.270 nan 0.000 0.454 142 A N 4.125 126.936 122.820 -0.015 0.000 2.425 142 A HA 0.064 4.383 4.320 -0.002 0.000 0.249 142 A C 0.062 177.645 177.584 -0.001 0.000 1.084 142 A CA -0.294 51.737 52.037 -0.011 0.000 0.781 142 A CB 0.417 19.414 19.000 -0.004 0.000 1.019 142 A HN 0.733 nan 8.150 nan 0.000 0.490 143 Q N 1.329 121.129 119.800 0.000 0.000 2.297 143 Q HA 0.467 4.806 4.340 -0.002 0.000 0.267 143 Q C 0.254 176.261 176.000 0.010 0.000 1.006 143 Q CA 0.622 56.430 55.803 0.007 0.000 0.896 143 Q CB 0.783 29.526 28.738 0.009 0.000 1.186 143 Q HN 0.946 nan 8.270 nan 0.000 0.392 144 A N 3.265 126.093 122.820 0.013 0.000 2.545 144 A HA 0.427 4.746 4.320 -0.002 0.000 0.253 144 A C 1.148 178.742 177.584 0.016 0.000 1.074 144 A CA 0.754 52.800 52.037 0.015 0.000 0.760 144 A CB -0.713 18.296 19.000 0.015 0.000 1.005 144 A HN 1.281 nan 8.150 nan 0.000 0.506 145 G N 1.421 110.232 108.800 0.019 0.000 2.231 145 G HA2 0.252 4.211 3.960 -0.002 0.000 0.206 145 G HA3 0.252 4.211 3.960 -0.002 0.000 0.206 145 G C 1.667 176.580 174.900 0.022 0.000 0.996 145 G CA 0.627 45.740 45.100 0.021 0.000 0.645 145 G HN 2.922 nan 8.290 nan 0.000 0.498 146 G N -0.810 108.001 108.800 0.018 0.000 2.575 146 G HA2 -0.027 3.931 3.960 -0.002 0.000 0.267 146 G HA3 -0.027 3.931 3.960 -0.002 0.000 0.267 146 G C 1.661 176.567 174.900 0.011 0.000 1.264 146 G CA 2.447 47.556 45.100 0.015 0.000 0.935 146 G HN 1.894 nan 8.290 nan 0.000 0.568 147 V N -1.103 118.815 119.914 0.007 0.000 2.982 147 V HA 0.016 4.134 4.120 -0.002 0.000 0.265 147 V C 2.561 178.660 176.094 0.008 0.000 1.122 147 V CA 2.734 65.033 62.300 -0.002 0.000 1.143 147 V CB -0.683 31.134 31.823 -0.010 0.000 0.726 147 V HN 0.642 nan 8.190 nan 0.000 0.507 148 L N -0.165 121.070 121.223 0.019 0.000 2.307 148 L HA 0.024 4.362 4.340 -0.002 0.000 0.211 148 L C 2.627 179.508 176.870 0.018 0.000 1.099 148 L CA 1.401 56.254 54.840 0.022 0.000 0.816 148 L CB -0.592 41.487 42.059 0.032 0.000 0.952 148 L HN 0.302 nan 8.230 nan 0.000 0.455 149 T N -1.286 113.277 114.554 0.016 0.000 2.939 149 T HA 0.001 4.350 4.350 -0.002 0.000 0.254 149 T C 0.881 175.589 174.700 0.013 0.000 1.041 149 T CA 0.613 62.721 62.100 0.015 0.000 1.142 149 T CB 0.144 69.020 68.868 0.015 0.000 0.874 149 T HN 0.089 nan 8.240 nan 0.000 0.452 150 R N 0.598 121.105 120.500 0.011 0.000 2.515 150 R HA 0.441 4.780 4.340 -0.002 0.000 0.291 150 R C -0.420 175.880 176.300 0.000 0.000 1.046 150 R CA -0.405 55.702 56.100 0.011 0.000 0.914 150 R CB 1.363 31.672 30.300 0.014 0.000 1.191 150 R HN 0.274 nan 8.270 nan 0.000 0.435 151 G N 2.419 111.218 108.800 -0.002 0.000 3.455 151 G HA2 0.281 4.239 3.960 -0.002 0.000 0.250 151 G HA3 0.281 4.239 3.960 -0.002 0.000 0.250 151 G C 0.026 174.891 174.900 -0.058 0.000 1.071 151 G CA -0.075 45.008 45.100 -0.028 0.000 1.812 151 G HN 0.592 nan 8.290 nan 0.000 0.643 152 G N -1.027 107.742 108.800 -0.052 0.000 2.454 152 G HA2 0.430 4.388 3.960 -0.002 0.000 0.329 152 G HA3 0.430 4.388 3.960 -0.002 0.000 0.329 152 G C 0.347 175.193 174.900 -0.090 0.000 1.177 152 G CA -0.627 44.437 45.100 -0.061 0.000 0.951 152 G HN 0.372 nan 8.290 nan 0.000 0.485 153 H N -0.091 118.940 119.070 -0.065 0.000 2.426 153 H HA -0.104 4.451 4.556 -0.002 0.000 0.298 153 H C 2.711 178.002 175.328 -0.062 0.000 1.107 153 H CA 2.237 58.246 56.048 -0.065 0.000 1.298 153 H CB 0.109 29.823 29.762 -0.079 0.000 1.377 153 H HN 0.468 nan 8.280 nan 0.000 0.519 154 T N 0.454 115.035 114.554 0.045 0.000 2.622 154 T HA -0.169 4.180 4.350 -0.002 0.000 0.266 154 T C 1.792 176.488 174.700 -0.008 0.000 1.047 154 T CA 1.817 63.911 62.100 -0.008 0.000 1.159 154 T CB -0.163 68.676 68.868 -0.049 0.000 0.863 154 T HN 0.406 nan 8.240 nan 0.000 0.422 155 E N 1.195 121.388 120.200 -0.012 0.000 2.106 155 E HA 0.114 4.463 4.350 -0.002 0.000 0.192 155 E C 2.380 178.971 176.600 -0.014 0.000 0.984 155 E CA 0.934 57.328 56.400 -0.010 0.000 0.806 155 E CB -0.585 29.110 29.700 -0.009 0.000 0.750 155 E HN 0.465 nan 8.360 nan 0.000 0.458 156 A N 0.444 123.246 122.820 -0.030 0.000 1.892 156 A HA -0.274 4.044 4.320 -0.002 0.000 0.218 156 A C 2.394 179.964 177.584 -0.024 0.000 1.188 156 A CA 2.314 54.326 52.037 -0.041 0.000 0.631 156 A CB -1.233 17.718 19.000 -0.082 0.000 0.822 156 A HN 0.283 nan 8.150 nan 0.000 0.447 157 T N 0.414 114.964 114.554 -0.007 0.000 2.720 157 T HA -0.129 4.220 4.350 -0.002 0.000 0.268 157 T C 1.813 176.509 174.700 -0.006 0.000 1.037 157 T CA 1.525 63.621 62.100 -0.007 0.000 1.144 157 T CB -0.324 68.547 68.868 0.005 0.000 0.864 157 T HN 0.354 nan 8.240 nan 0.000 0.444 158 I N 1.732 122.302 120.570 -0.000 0.000 2.142 158 I HA -0.130 4.039 4.170 -0.002 0.000 0.240 158 I C 2.232 178.359 176.117 0.017 0.000 1.078 158 I CA 1.450 62.755 61.300 0.010 0.000 1.343 158 I CB -1.217 36.789 38.000 0.010 0.000 1.046 158 I HN 0.206 nan 8.210 nan 0.000 0.405 159 D N 1.211 121.617 120.400 0.010 0.000 2.116 159 D HA -0.169 4.470 4.640 -0.002 0.000 0.193 159 D C 2.452 178.754 176.300 0.003 0.000 0.998 159 D CA 1.130 55.138 54.000 0.012 0.000 0.836 159 D CB -0.375 40.431 40.800 0.010 0.000 0.951 159 D HN 0.296 nan 8.370 nan 0.000 0.449 160 L N 0.069 121.283 121.223 -0.015 0.000 2.042 160 L HA -0.191 4.147 4.340 -0.002 0.000 0.210 160 L C 2.523 179.414 176.870 0.035 0.000 1.076 160 L CA 0.798 55.624 54.840 -0.023 0.000 0.749 160 L CB -0.406 41.628 42.059 -0.042 0.000 0.893 160 L HN 0.071 nan 8.230 nan 0.000 0.432 161 M N -0.343 119.288 119.600 0.052 0.000 2.099 161 M HA -0.127 4.351 4.480 -0.002 0.000 0.262 161 M C 2.638 179.044 176.300 0.176 0.000 1.067 161 M CA 2.358 57.739 55.300 0.135 0.000 1.124 161 M CB -1.666 30.976 32.600 0.071 0.000 1.353 161 M HN 0.456 nan 8.290 nan 0.000 0.410 162 T N -0.829 113.783 114.554 0.097 0.000 2.821 162 T HA -0.058 4.291 4.350 -0.002 0.000 0.267 162 T C 2.067 176.799 174.700 0.053 0.000 1.046 162 T CA 0.962 63.108 62.100 0.076 0.000 1.139 162 T CB -0.661 68.239 68.868 0.053 0.000 0.871 162 T HN 0.310 nan 8.240 nan 0.000 0.454 163 L N 1.183 122.429 121.223 0.038 0.000 1.994 163 L HA 0.015 4.354 4.340 -0.002 0.000 0.208 163 L C 3.380 180.254 176.870 0.008 0.000 1.071 163 L CA 1.446 56.293 54.840 0.010 0.000 0.745 163 L CB -0.917 41.118 42.059 -0.039 0.000 0.892 163 L HN 0.407 nan 8.230 nan 0.000 0.431 164 A N -0.436 122.413 122.820 0.047 0.000 2.131 164 A HA -0.018 4.301 4.320 -0.002 0.000 0.220 164 A C 1.742 179.283 177.584 -0.071 0.000 1.158 164 A CA 1.354 53.424 52.037 0.055 0.000 0.665 164 A CB -0.706 18.443 19.000 0.250 0.000 0.795 164 A HN 0.670 nan 8.150 nan 0.000 0.460 165 G N -3.325 105.452 108.800 -0.039 0.000 2.134 165 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.209 165 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.209 165 G C -0.071 174.726 174.900 -0.172 0.000 0.993 165 G CA 0.005 45.034 45.100 -0.119 0.000 0.669 165 G HN 0.280 nan 8.290 nan 0.000 0.519 166 F N 0.649 120.600 119.950 0.003 0.000 2.380 166 F HA 0.630 5.156 4.527 -0.002 0.000 0.319 166 F C 1.311 177.117 175.800 0.009 0.000 1.113 166 F CA -0.608 57.396 58.000 0.008 0.000 1.056 166 F CB 0.688 39.694 39.000 0.010 0.000 1.289 166 F HN -0.060 nan 8.300 nan 0.000 0.515 167 K N 1.670 122.235 120.400 0.275 0.000 2.559 167 K HA -0.021 4.298 4.320 -0.002 0.000 0.279 167 K C -2.117 174.560 176.600 0.127 0.000 0.967 167 K CA -0.679 55.700 56.287 0.152 0.000 1.000 167 K CB -0.033 32.542 32.500 0.124 0.000 0.890 167 K HN 0.176 nan 8.250 nan 0.000 0.501 168 P HA 0.078 nan 4.420 nan 0.000 0.246 168 P C -1.452 175.871 177.300 0.038 0.000 1.686 168 P CA 0.092 63.227 63.100 0.058 0.000 0.867 168 P CB 0.415 32.142 31.700 0.044 0.000 1.733 169 A N 0.379 123.219 122.820 0.034 0.000 2.353 169 A HA 0.753 5.072 4.320 -0.002 0.000 0.299 169 A C -0.046 177.528 177.584 -0.017 0.000 1.089 169 A CA -0.629 51.415 52.037 0.012 0.000 0.736 169 A CB 1.466 20.477 19.000 0.018 0.000 1.195 169 A HN 0.231 nan 8.150 nan 0.000 0.447 170 G N 0.328 109.121 108.800 -0.012 0.000 2.706 170 G HA2 0.567 4.526 3.960 -0.002 0.000 0.297 170 G HA3 0.567 4.526 3.960 -0.002 0.000 0.297 170 G C -1.340 173.571 174.900 0.019 0.000 1.403 170 G CA -0.480 44.609 45.100 -0.019 0.000 0.954 170 G HN 0.849 nan 8.290 nan 0.000 0.500 171 V N 1.442 121.388 119.914 0.054 0.000 2.567 171 V HA 0.708 4.827 4.120 -0.002 0.000 0.289 171 V C 0.003 176.173 176.094 0.127 0.000 1.049 171 V CA -0.412 61.941 62.300 0.089 0.000 0.969 171 V CB 0.981 32.860 31.823 0.093 0.000 0.995 171 V HN 0.922 nan 8.190 nan 0.000 0.471 172 L N 4.048 125.332 121.223 0.100 0.000 2.415 172 L HA 0.996 5.335 4.340 -0.002 0.000 0.256 172 L C -0.959 175.949 176.870 0.064 0.000 1.010 172 L CA -0.949 53.940 54.840 0.081 0.000 0.826 172 L CB 1.508 43.584 42.059 0.029 0.000 1.405 172 L HN 0.734 nan 8.230 nan 0.000 0.410 173 C N 0.976 120.296 119.300 0.034 0.000 3.247 173 C HA 0.621 5.079 4.460 -0.002 0.000 0.375 173 C C -0.793 174.163 174.990 -0.058 0.000 1.102 173 C CA -0.258 58.760 59.018 -0.000 0.000 1.227 173 C CB 1.659 29.423 27.740 0.039 0.000 1.586 173 C HN 1.032 nan 8.230 nan 0.000 0.544 174 E N 2.098 122.238 120.200 -0.099 0.000 2.373 174 E HA 0.366 4.715 4.350 -0.002 0.000 0.267 174 E C -0.509 176.021 176.600 -0.117 0.000 1.032 174 E CA -0.017 56.300 56.400 -0.138 0.000 0.889 174 E CB 0.585 30.198 29.700 -0.145 0.000 0.984 174 E HN 0.516 nan 8.360 nan 0.000 0.425 175 L N 2.840 123.980 121.223 -0.139 0.000 2.281 175 L HA 0.271 4.610 4.340 -0.002 0.000 0.285 175 L C -0.709 176.070 176.870 -0.152 0.000 1.074 175 L CA 0.318 55.043 54.840 -0.191 0.000 0.817 175 L CB 0.824 42.725 42.059 -0.263 0.000 1.168 175 L HN 0.450 nan 8.230 nan 0.000 0.434 176 T N 4.124 118.597 114.554 -0.134 0.000 2.797 176 T HA 0.425 4.774 4.350 -0.002 0.000 0.279 176 T C -0.112 174.548 174.700 -0.066 0.000 0.991 176 T CA -0.789 61.259 62.100 -0.086 0.000 0.979 176 T CB 0.753 69.582 68.868 -0.065 0.000 0.943 176 T HN 0.517 nan 8.240 nan 0.000 0.444 177 N N 2.308 120.981 118.700 -0.046 0.000 2.381 177 N HA 0.022 4.761 4.740 -0.002 0.000 0.241 177 N C 0.628 176.135 175.510 -0.006 0.000 1.279 177 N CA -0.160 52.881 53.050 -0.015 0.000 0.896 177 N CB 0.646 39.127 38.487 -0.010 0.000 1.118 177 N HN 0.557 nan 8.380 nan 0.000 0.438 178 D N 0.128 120.535 120.400 0.013 0.000 2.224 178 D HA -0.135 4.504 4.640 -0.002 0.000 0.205 178 D C 1.168 177.464 176.300 -0.007 0.000 0.965 178 D CA 0.916 54.916 54.000 -0.000 0.000 0.852 178 D CB -0.136 40.671 40.800 0.012 0.000 0.947 178 D HN 0.624 nan 8.370 nan 0.000 0.494 179 D N -0.386 120.013 120.400 -0.002 0.000 2.350 179 D HA -0.047 4.592 4.640 -0.002 0.000 0.216 179 D C 1.528 177.822 176.300 -0.010 0.000 0.968 179 D CA 1.235 55.233 54.000 -0.004 0.000 0.894 179 D CB -0.153 40.647 40.800 0.000 0.000 0.909 179 D HN 0.285 nan 8.370 nan 0.000 0.520 180 G N -0.174 108.617 108.800 -0.015 0.000 2.184 180 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.206 180 G HA3 -0.213 3.745 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 0.240 45.328 45.100 -0.021 0.000 0.651 180 G HN 0.726 nan 8.290 nan 0.000 0.511 181 T N -0.647 113.896 114.554 -0.018 0.000 2.904 181 T HA 0.705 5.054 4.350 -0.002 0.000 0.290 181 T C 0.641 175.324 174.700 -0.027 0.000 1.018 181 T CA -0.517 61.572 62.100 -0.018 0.000 1.075 181 T CB 1.720 70.582 68.868 -0.011 0.000 0.986 181 T HN 0.094 nan 8.240 nan 0.000 0.523 182 M N 2.114 121.696 119.600 -0.029 0.000 2.245 182 M HA 0.432 4.911 4.480 -0.002 0.000 0.344 182 M C 0.613 176.890 176.300 -0.038 0.000 1.170 182 M CA -1.228 54.048 55.300 -0.041 0.000 1.135 182 M CB -0.062 32.513 32.600 -0.041 0.000 1.574 182 M HN 0.955 nan 8.290 nan 0.000 0.452 183 A N 5.155 127.943 122.820 -0.054 0.000 2.477 183 A HA 0.397 4.716 4.320 -0.002 0.000 0.246 183 A C 0.322 177.892 177.584 -0.024 0.000 1.078 183 A CA -0.195 51.814 52.037 -0.046 0.000 0.770 183 A CB 0.153 19.105 19.000 -0.079 0.000 1.011 183 A HN 0.822 nan 8.150 nan 0.000 0.494 184 R N 1.412 121.907 120.500 -0.008 0.000 2.607 184 R HA 0.517 4.856 4.340 -0.002 0.000 0.261 184 R C 1.556 177.864 176.300 0.014 0.000 1.051 184 R CA -0.051 56.053 56.100 0.006 0.000 1.110 184 R CB 0.886 31.192 30.300 0.011 0.000 1.158 184 R HN 0.810 nan 8.270 nan 0.000 0.543 185 A N 2.372 125.206 122.820 0.023 0.000 1.869 185 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 185 A C -0.690 176.911 177.584 0.027 0.000 1.203 185 A CA 1.704 53.759 52.037 0.030 0.000 0.638 185 A CB -1.617 17.406 19.000 0.038 0.000 0.831 185 A HN 0.585 nan 8.150 nan 0.000 0.450 186 P HA -0.164 nan 4.420 nan 0.000 0.216 186 P C 1.048 178.365 177.300 0.028 0.000 1.150 186 P CA 1.777 64.888 63.100 0.018 0.000 0.843 186 P CB -0.094 31.616 31.700 0.016 0.000 0.787 187 E N -1.176 119.043 120.200 0.031 0.000 2.028 187 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 187 E C 2.120 178.768 176.600 0.080 0.000 0.988 187 E CA 1.338 57.766 56.400 0.045 0.000 0.799 187 E CB -1.078 28.633 29.700 0.019 0.000 0.755 187 E HN 0.188 nan 8.360 nan 0.000 0.447 188 C N 0.639 119.972 119.300 0.056 0.000 2.403 188 C HA -0.153 4.306 4.460 -0.002 0.000 0.277 188 C C 2.530 177.596 174.990 0.127 0.000 1.248 188 C CA 0.470 59.542 59.018 0.090 0.000 1.762 188 C CB -0.926 26.844 27.740 0.049 0.000 2.014 188 C HN 0.371 nan 8.230 nan 0.000 0.486 189 I N 1.263 121.875 120.570 0.070 0.000 2.193 189 I HA -0.150 4.018 4.170 -0.002 0.000 0.240 189 I C 2.845 178.985 176.117 0.038 0.000 1.084 189 I CA 1.447 62.767 61.300 0.035 0.000 1.365 189 I CB -0.759 37.236 38.000 -0.007 0.000 1.064 189 I HN 0.243 nan 8.210 nan 0.000 0.410 190 A N 0.894 123.743 122.820 0.048 0.000 1.903 190 A HA -0.318 4.000 4.320 -0.002 0.000 0.219 190 A C 2.270 179.894 177.584 0.068 0.000 1.191 190 A CA 2.083 54.146 52.037 0.042 0.000 0.638 190 A CB -1.196 17.837 19.000 0.055 0.000 0.823 190 A HN 0.489 nan 8.150 nan 0.000 0.451 191 F N 0.647 120.593 119.950 -0.007 0.000 2.113 191 F HA 0.022 4.548 4.527 -0.002 0.000 0.297 191 F C 2.544 178.397 175.800 0.089 0.000 1.103 191 F CA 1.237 59.254 58.000 0.028 0.000 1.248 191 F CB -0.473 38.514 39.000 -0.023 0.000 0.999 191 F HN 0.249 nan 8.300 nan 0.000 0.475 192 A N 0.358 123.216 122.820 0.062 0.000 1.902 192 A HA -0.072 4.247 4.320 -0.002 0.000 0.217 192 A C 2.480 180.002 177.584 -0.102 0.000 1.181 192 A CA 1.682 53.702 52.037 -0.029 0.000 0.623 192 A CB -1.847 17.170 19.000 0.028 0.000 0.818 192 A HN 0.517 nan 8.150 nan 0.000 0.443 193 G N -0.890 107.858 108.800 -0.086 0.000 2.442 193 G HA2 -0.226 3.732 3.960 -0.002 0.000 0.219 193 G HA3 -0.226 3.732 3.960 -0.002 0.000 0.219 193 G C 1.484 176.281 174.900 -0.171 0.000 1.141 193 G CA 0.981 46.018 45.100 -0.105 0.000 0.763 193 G HN 0.652 nan 8.290 nan 0.000 0.554 194 Q N -0.396 119.251 119.800 -0.255 0.000 2.444 194 Q HA 0.082 4.421 4.340 -0.002 0.000 0.206 194 Q C 0.457 175.995 176.000 -0.769 0.000 0.948 194 Q CA 0.353 55.893 55.803 -0.438 0.000 0.946 194 Q CB 0.238 28.714 28.738 -0.436 0.000 1.027 194 Q HN 0.605 nan 8.270 nan 0.000 0.513 195 H N -0.773 118.097 119.070 -0.333 0.000 2.750 195 H HA 0.151 4.706 4.556 -0.002 0.000 0.239 195 H C -0.430 174.805 175.328 -0.154 0.000 1.210 195 H CA -0.290 55.598 56.048 -0.266 0.000 0.936 195 H CB 0.109 29.630 29.762 -0.401 0.000 2.074 195 H HN 0.327 nan 8.280 nan 0.000 0.622 196 N N 1.441 120.096 118.700 -0.076 0.000 2.710 196 N HA -0.177 4.562 4.740 -0.002 0.000 0.249 196 N C -0.621 174.866 175.510 -0.039 0.000 1.059 196 N CA 0.106 53.127 53.050 -0.049 0.000 0.720 196 N CB -0.415 38.056 38.487 -0.027 0.000 0.983 196 N HN 0.375 nan 8.380 nan 0.000 0.544 197 M N 0.960 120.527 119.600 -0.055 0.000 2.209 197 M HA 0.379 4.857 4.480 -0.002 0.000 0.355 197 M C 0.461 176.723 176.300 -0.064 0.000 1.171 197 M CA -0.389 54.868 55.300 -0.072 0.000 1.069 197 M CB 1.609 34.163 32.600 -0.077 0.000 1.622 197 M HN 0.154 nan 8.290 nan 0.000 0.459 198 A N 3.766 126.543 122.820 -0.071 0.000 2.454 198 A HA 0.487 4.806 4.320 -0.002 0.000 0.260 198 A C -0.235 177.320 177.584 -0.050 0.000 1.106 198 A CA -0.494 51.511 52.037 -0.055 0.000 0.780 198 A CB 0.070 19.039 19.000 -0.052 0.000 1.044 198 A HN 0.654 nan 8.150 nan 0.000 0.498 199 V N 3.716 123.610 119.914 -0.034 0.000 2.439 199 V HA 0.550 4.669 4.120 -0.002 0.000 0.282 199 V C 0.256 176.344 176.094 -0.010 0.000 1.039 199 V CA -0.236 62.053 62.300 -0.018 0.000 0.913 199 V CB 1.007 32.821 31.823 -0.014 0.000 0.983 199 V HN 0.776 nan 8.190 nan 0.000 0.460 200 V N 3.930 123.839 119.914 -0.009 0.000 3.181 200 V HA 0.858 4.977 4.120 -0.002 0.000 0.308 200 V C -0.310 175.779 176.094 -0.009 0.000 1.214 200 V CA -0.029 62.265 62.300 -0.011 0.000 1.053 200 V CB 3.144 34.942 31.823 -0.041 0.000 1.069 200 V HN 1.062 nan 8.190 nan 0.000 0.441 201 T N 0.766 115.310 114.554 -0.017 0.000 2.907 201 T HA 0.525 4.874 4.350 -0.002 0.000 0.292 201 T C 0.978 175.642 174.700 -0.060 0.000 1.043 201 T CA -0.525 61.556 62.100 -0.031 0.000 1.003 201 T CB 1.476 70.338 68.868 -0.010 0.000 1.084 201 T HN 0.485 nan 8.240 nan 0.000 0.483 202 I N 0.840 121.356 120.570 -0.091 0.000 2.361 202 I HA -0.130 4.039 4.170 -0.002 0.000 0.251 202 I C 2.623 178.701 176.117 -0.065 0.000 1.133 202 I CA 1.254 62.495 61.300 -0.099 0.000 1.413 202 I CB -0.328 37.580 38.000 -0.154 0.000 1.073 202 I HN 0.797 nan 8.210 nan 0.000 0.424 203 E N 0.964 121.129 120.200 -0.058 0.000 2.051 203 E HA -0.229 4.120 4.350 -0.002 0.000 0.192 203 E C 1.705 178.268 176.600 -0.061 0.000 0.991 203 E CA 1.359 57.728 56.400 -0.051 0.000 0.799 203 E CB -0.128 29.542 29.700 -0.049 0.000 0.748 203 E HN 0.469 nan 8.360 nan 0.000 0.449 204 D N 0.811 121.171 120.400 -0.068 0.000 2.123 204 D HA -0.165 4.474 4.640 -0.002 0.000 0.196 204 D C 1.978 178.244 176.300 -0.057 0.000 0.992 204 D CA 0.737 54.682 54.000 -0.090 0.000 0.833 204 D CB -0.199 40.561 40.800 -0.066 0.000 0.954 204 D HN 0.073 nan 8.370 nan 0.000 0.455 205 L N 0.197 121.399 121.223 -0.035 0.000 2.109 205 L HA -0.068 4.271 4.340 -0.002 0.000 0.207 205 L C 2.220 179.129 176.870 0.066 0.000 1.086 205 L CA 0.974 55.816 54.840 0.003 0.000 0.760 205 L CB -0.203 41.833 42.059 -0.039 0.000 0.910 205 L HN -0.150 nan 8.230 nan 0.000 0.437 206 V N -0.168 119.758 119.914 0.021 0.000 2.295 206 V HA -0.288 3.830 4.120 -0.002 0.000 0.246 206 V C 2.738 178.864 176.094 0.053 0.000 1.049 206 V CA 1.640 63.961 62.300 0.034 0.000 1.024 206 V CB -0.914 30.910 31.823 0.003 0.000 0.648 206 V HN 0.595 nan 8.190 nan 0.000 0.447 207 A N -0.965 121.855 122.820 0.001 0.000 1.865 207 A HA -0.317 4.002 4.320 -0.002 0.000 0.217 207 A C 2.149 179.765 177.584 0.053 0.000 1.191 207 A CA 2.341 54.355 52.037 -0.039 0.000 0.623 207 A CB -0.998 17.884 19.000 -0.196 0.000 0.826 207 A HN 0.645 nan 8.150 nan 0.000 0.444 208 Y N 0.471 120.722 120.300 -0.082 0.000 2.102 208 Y HA -0.300 4.248 4.550 -0.002 0.000 0.280 208 Y C 2.627 178.768 175.900 0.402 0.000 1.178 208 Y CA 2.458 60.703 58.100 0.242 0.000 1.146 208 Y CB -0.232 38.298 38.460 0.118 0.000 0.968 208 Y HN 0.251 nan 8.280 nan 0.000 0.504 209 R N -0.322 120.412 120.500 0.390 0.000 2.066 209 R HA -0.172 4.167 4.340 -0.002 0.000 0.232 209 R C 2.359 178.767 176.300 0.180 0.000 1.131 209 R CA 1.675 57.944 56.100 0.280 0.000 0.955 209 R CB -0.407 30.011 30.300 0.197 0.000 0.851 209 R HN 0.525 nan 8.270 nan 0.000 0.432 210 Q N 0.292 120.175 119.800 0.138 0.000 2.029 210 Q HA -0.253 4.086 4.340 -0.002 0.000 0.209 210 Q C 2.229 178.268 176.000 0.065 0.000 0.999 210 Q CA 1.974 57.829 55.803 0.087 0.000 0.857 210 Q CB -0.387 28.393 28.738 0.070 0.000 0.926 210 Q HN 0.354 nan 8.270 nan 0.000 0.415 211 A N 1.855 124.725 122.820 0.083 0.000 1.859 211 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 211 A C 1.136 178.614 177.584 -0.177 0.000 1.242 211 A CA 1.446 53.439 52.037 -0.073 0.000 0.661 211 A CB -1.311 17.609 19.000 -0.133 0.000 0.842 211 A HN 0.396 nan 8.150 nan 0.000 0.455 212 H N 0.000 119.002 119.070 -0.114 0.000 2.539 212 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 212 H CA 0.000 55.986 56.048 -0.103 0.000 1.023 212 H CB 0.000 29.674 29.762 -0.146 0.000 1.292 212 H HN 0.000 nan 8.280 nan 0.000 0.496