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 1ti7_1_A DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXPGGV ISQRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.981 176.000 -0.031 0.000 1.003 3 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 3 Q CB 0.000 28.735 28.738 -0.005 0.000 1.108 4 Q N 2.663 122.444 119.800 -0.031 0.000 2.313 4 Q HA 0.163 4.503 4.340 0.000 0.000 0.266 4 Q C -0.287 175.679 176.000 -0.058 0.000 0.989 4 Q CA -0.144 55.638 55.803 -0.035 0.000 0.890 4 Q CB 0.758 29.489 28.738 -0.012 0.000 1.200 4 Q HN 0.032 nan 8.270 nan 0.000 0.396 5 K N 3.614 123.942 120.400 -0.120 0.000 2.447 5 K HA 0.042 4.363 4.320 0.000 0.000 0.281 5 K C -0.447 176.126 176.600 -0.046 0.000 1.031 5 K CA 0.425 56.556 56.287 -0.261 0.000 1.019 5 K CB 0.345 32.480 32.500 -0.609 0.000 0.918 5 K HN 0.535 nan 8.250 nan 0.000 0.476 6 K N 1.246 121.696 120.400 0.083 0.000 2.202 6 K HA 0.130 4.450 4.320 0.000 0.000 0.264 6 K C 0.084 176.870 176.600 0.310 0.000 1.010 6 K CA -0.198 56.218 56.287 0.214 0.000 0.940 6 K CB 0.569 33.165 32.500 0.159 0.000 0.983 6 K HN 0.373 nan 8.250 nan 0.000 0.475 7 T N 2.839 117.568 114.554 0.292 0.000 2.834 7 T HA 0.213 4.563 4.350 0.000 0.000 0.298 7 T C 0.316 175.063 174.700 0.078 0.000 0.966 7 T CA -0.131 62.087 62.100 0.197 0.000 1.141 7 T CB -0.004 68.946 68.868 0.137 0.000 0.905 7 T HN 0.287 nan 8.240 nan 0.000 0.535 8 I N 2.602 123.186 120.570 0.024 0.000 2.377 8 I HA 0.567 4.738 4.170 0.000 0.000 0.293 8 I C 0.402 176.525 176.117 0.010 0.000 0.987 8 I CA -1.030 60.228 61.300 -0.070 0.000 1.185 8 I CB 1.449 39.339 38.000 -0.183 0.000 1.341 8 I HN 0.583 nan 8.210 nan 0.000 0.455 9 A N 6.083 128.924 122.820 0.036 0.000 2.305 9 A HA 0.787 5.107 4.320 0.000 0.000 0.322 9 A C -0.784 176.802 177.584 0.004 0.000 1.187 9 A CA -0.514 51.515 52.037 -0.013 0.000 0.825 9 A CB 1.539 20.496 19.000 -0.073 0.000 1.164 9 A HN 0.538 nan 8.150 nan 0.000 0.498 10 V N 3.379 123.276 119.914 -0.029 0.000 2.971 10 V HA 0.727 4.848 4.120 0.000 0.000 0.309 10 V C -0.578 175.492 176.094 -0.040 0.000 1.130 10 V CA -0.160 62.143 62.300 0.005 0.000 0.964 10 V CB 2.310 34.196 31.823 0.105 0.000 1.029 10 V HN 1.461 nan 8.190 nan 0.000 0.427 11 V N 2.420 122.302 119.914 -0.054 0.000 3.166 11 V HA 0.631 4.751 4.120 0.000 0.000 0.317 11 V C 0.628 176.725 176.094 0.005 0.000 1.136 11 V CA -0.164 62.120 62.300 -0.027 0.000 1.035 11 V CB 1.440 33.249 31.823 -0.025 0.000 1.110 11 V HN 1.265 nan 8.190 nan 0.000 0.450 12 N N -0.287 118.434 118.700 0.035 0.000 2.714 12 N HA -0.267 4.474 4.740 0.000 0.000 0.252 12 N C 1.177 176.728 175.510 0.068 0.000 1.014 12 N CA 0.500 53.586 53.050 0.060 0.000 0.735 12 N CB -0.530 37.985 38.487 0.047 0.000 0.924 12 N HN 1.320 nan 8.380 nan 0.000 0.540 13 A N -0.025 122.832 122.820 0.061 0.000 2.024 13 A HA -0.173 4.147 4.320 0.000 0.000 0.220 13 A C 2.126 179.745 177.584 0.057 0.000 1.164 13 A CA 2.092 54.166 52.037 0.061 0.000 0.643 13 A CB -0.616 18.411 19.000 0.045 0.000 0.806 13 A HN 0.790 nan 8.150 nan 0.000 0.451 14 T N -2.911 111.678 114.554 0.059 0.000 3.129 14 T HA 0.362 4.713 4.350 0.000 0.000 0.251 14 T C 0.917 175.660 174.700 0.073 0.000 1.117 14 T CA 0.344 62.477 62.100 0.055 0.000 1.034 14 T CB -0.234 68.663 68.868 0.049 0.000 0.968 14 T HN 0.439 nan 8.240 nan 0.000 0.526 15 G N 0.647 109.499 108.800 0.087 0.000 2.503 15 G HA2 0.358 4.318 3.960 0.000 0.000 0.257 15 G HA3 0.358 4.318 3.960 0.000 0.000 0.257 15 G C 0.660 175.618 174.900 0.095 0.000 1.214 15 G CA -0.885 44.276 45.100 0.103 0.000 0.839 15 G HN 0.262 nan 8.290 nan 0.000 0.559 16 R N -0.026 120.535 120.500 0.102 0.000 2.103 16 R HA -0.154 4.186 4.340 0.000 0.000 0.242 16 R C 2.760 179.053 176.300 -0.013 0.000 1.142 16 R CA 2.071 58.188 56.100 0.028 0.000 0.960 16 R CB -0.130 30.160 30.300 -0.017 0.000 0.858 16 R HN 0.701 nan 8.270 nan 0.000 0.439 17 Q N -0.385 119.448 119.800 0.056 0.000 2.016 17 Q HA -0.114 4.226 4.340 0.000 0.000 0.200 17 Q C 2.274 178.340 176.000 0.110 0.000 0.978 17 Q CA 1.597 57.444 55.803 0.072 0.000 0.833 17 Q CB -0.172 28.722 28.738 0.260 0.000 0.895 17 Q HN 0.376 nan 8.270 nan 0.000 0.427 18 A N 1.110 124.078 122.820 0.247 0.000 1.902 18 A HA -0.111 4.209 4.320 0.000 0.000 0.217 18 A C 2.309 179.945 177.584 0.087 0.000 1.181 18 A CA 1.592 53.780 52.037 0.251 0.000 0.623 18 A CB -0.842 18.288 19.000 0.217 0.000 0.818 18 A HN 0.404 nan 8.150 nan 0.000 0.443 19 A N -0.735 122.117 122.820 0.053 0.000 1.940 19 A HA -0.126 4.194 4.320 0.000 0.000 0.219 19 A C 2.473 180.040 177.584 -0.029 0.000 1.176 19 A CA 2.211 54.256 52.037 0.014 0.000 0.631 19 A CB -0.950 18.061 19.000 0.018 0.000 0.814 19 A HN 0.579 nan 8.150 nan 0.000 0.446 20 S N -0.735 114.930 115.700 -0.058 0.000 2.368 20 S HA -0.156 4.314 4.470 0.000 0.000 0.225 20 S C 1.949 176.459 174.600 -0.149 0.000 1.030 20 S CA 1.605 59.739 58.200 -0.111 0.000 0.999 20 S CB -0.451 62.663 63.200 -0.143 0.000 0.844 20 S HN 0.562 nan 8.310 nan 0.000 0.459 21 L N 1.586 122.711 121.223 -0.163 0.000 2.027 21 L HA 0.112 4.452 4.340 0.000 0.000 0.206 21 L C 2.058 178.863 176.870 -0.108 0.000 1.074 21 L CA 1.704 56.432 54.840 -0.186 0.000 0.745 21 L CB -0.682 41.238 42.059 -0.233 0.000 0.898 21 L HN 0.419 nan 8.230 nan 0.000 0.433 22 I N -0.599 119.939 120.570 -0.053 0.000 2.208 22 I HA -0.313 3.857 4.170 0.000 0.000 0.245 22 I C 2.666 178.757 176.117 -0.044 0.000 1.097 22 I CA 1.351 62.634 61.300 -0.029 0.000 1.363 22 I CB -0.373 37.627 38.000 0.000 0.000 1.051 22 I HN 0.275 nan 8.210 nan 0.000 0.413 23 R N -0.009 120.458 120.500 -0.056 0.000 2.073 23 R HA -0.154 4.186 4.340 0.000 0.000 0.234 23 R C 2.357 178.612 176.300 -0.074 0.000 1.134 23 R CA 1.536 57.600 56.100 -0.059 0.000 0.952 23 R CB -0.698 29.565 30.300 -0.061 0.000 0.850 23 R HN 0.257 nan 8.270 nan 0.000 0.433 24 V N 0.785 120.634 119.914 -0.109 0.000 2.591 24 V HA -0.079 4.041 4.120 0.000 0.000 0.249 24 V C 2.132 178.187 176.094 -0.066 0.000 1.053 24 V CA 1.674 63.901 62.300 -0.122 0.000 1.068 24 V CB -0.111 31.583 31.823 -0.215 0.000 0.689 24 V HN 0.391 nan 8.190 nan 0.000 0.462 25 A N 0.112 122.900 122.820 -0.053 0.000 1.877 25 A HA -0.055 4.266 4.320 0.000 0.000 0.216 25 A C 2.423 180.060 177.584 0.088 0.000 1.186 25 A CA 2.087 54.144 52.037 0.033 0.000 0.620 25 A CB -1.011 17.929 19.000 -0.099 0.000 0.822 25 A HN 0.781 nan 8.150 nan 0.000 0.443 26 A N -0.213 122.612 122.820 0.009 0.000 1.933 26 A HA 0.185 4.505 4.320 0.000 0.000 0.218 26 A C 2.458 180.017 177.584 -0.042 0.000 1.175 26 A CA 1.948 53.972 52.037 -0.023 0.000 0.628 26 A CB -0.930 18.049 19.000 -0.035 0.000 0.814 26 A HN 1.072 nan 8.150 nan 0.000 0.444 27 A N -0.135 122.662 122.820 -0.037 0.000 1.972 27 A HA 0.022 4.342 4.320 0.000 0.000 0.219 27 A C 1.962 179.520 177.584 -0.044 0.000 1.169 27 A CA 1.838 53.848 52.037 -0.044 0.000 0.635 27 A CB -0.882 18.089 19.000 -0.049 0.000 0.810 27 A HN 1.191 nan 8.150 nan 0.000 0.446 28 V N -4.402 115.495 119.914 -0.028 0.000 3.514 28 V HA 0.587 4.707 4.120 0.000 0.000 0.301 28 V C 1.148 177.178 176.094 -0.107 0.000 1.346 28 V CA 0.744 63.018 62.300 -0.043 0.000 1.156 28 V CB -0.646 31.171 31.823 -0.009 0.000 1.029 28 V HN 1.350 nan 8.190 nan 0.000 0.428 29 G N -0.422 108.305 108.800 -0.122 0.000 2.201 29 G HA2 -0.184 3.777 3.960 0.000 0.000 0.212 29 G HA3 -0.184 3.777 3.960 0.000 0.000 0.212 29 G C 0.059 174.800 174.900 -0.265 0.000 0.994 29 G CA 0.105 45.085 45.100 -0.200 0.000 0.644 29 G HN 0.658 nan 8.290 nan 0.000 0.508 30 H N 0.837 119.831 119.070 -0.127 0.000 2.732 30 H HA 0.377 4.934 4.556 0.000 0.000 0.351 30 H C 0.415 175.644 175.328 -0.165 0.000 1.090 30 H CA 0.328 56.319 56.048 -0.094 0.000 1.431 30 H CB 0.498 30.224 29.762 -0.060 0.000 1.447 30 H HN 0.449 nan 8.280 nan 0.000 0.582 31 H N 0.463 119.604 119.070 0.119 0.000 2.482 31 H HA 0.331 4.887 4.556 0.000 0.000 0.344 31 H C -0.215 175.161 175.328 0.080 0.000 1.151 31 H CA -0.383 55.711 56.048 0.077 0.000 1.300 31 H CB 1.055 30.855 29.762 0.063 0.000 1.494 31 H HN 0.190 nan 8.280 nan 0.000 0.542 32 V N 3.022 123.034 119.914 0.163 0.000 2.656 32 V HA 0.418 4.538 4.120 0.000 0.000 0.307 32 V C -0.293 175.877 176.094 0.128 0.000 1.051 32 V CA -0.932 61.432 62.300 0.108 0.000 0.893 32 V CB 1.855 33.713 31.823 0.059 0.000 0.999 32 V HN 0.721 nan 8.190 nan 0.000 0.426 33 R N 2.796 123.376 120.500 0.134 0.000 2.288 33 R HA 0.790 5.131 4.340 0.000 0.000 0.326 33 R C -0.546 175.855 176.300 0.169 0.000 0.959 33 R CA -0.304 55.941 56.100 0.241 0.000 0.834 33 R CB 1.863 32.274 30.300 0.185 0.000 1.157 33 R HN 0.830 nan 8.270 nan 0.000 0.470 34 A N 2.804 125.747 122.820 0.206 0.000 2.343 34 A HA 0.279 4.600 4.320 0.000 0.000 0.316 34 A C -0.888 176.790 177.584 0.156 0.000 1.104 34 A CA -0.687 51.423 52.037 0.121 0.000 0.768 34 A CB 1.662 20.701 19.000 0.064 0.000 1.213 34 A HN 0.527 nan 8.150 nan 0.000 0.456 35 Q N 1.652 121.509 119.800 0.094 0.000 2.235 35 Q HA 0.585 4.925 4.340 0.000 0.000 0.250 35 Q C -0.895 175.144 176.000 0.065 0.000 0.909 35 Q CA -0.217 55.642 55.803 0.093 0.000 0.910 35 Q CB 1.476 30.233 28.738 0.032 0.000 1.223 35 Q HN 1.115 nan 8.270 nan 0.000 0.432 36 V N 1.477 121.426 119.914 0.059 0.000 2.925 36 V HA 0.312 4.432 4.120 0.000 0.000 0.311 36 V C 0.624 176.748 176.094 0.049 0.000 1.104 36 V CA -0.364 61.957 62.300 0.035 0.000 0.954 36 V CB 1.288 33.096 31.823 -0.025 0.000 1.022 36 V HN 1.032 nan 8.190 nan 0.000 0.427 37 H N 1.768 120.853 119.070 0.025 0.000 2.462 37 H HA 0.339 4.895 4.556 0.000 0.000 0.292 37 H C 0.687 176.027 175.328 0.021 0.000 1.049 37 H CA 1.057 57.119 56.048 0.023 0.000 1.334 37 H CB 0.102 29.876 29.762 0.021 0.000 1.404 37 H HN 1.102 nan 8.280 nan 0.000 0.544 38 S N -1.107 114.281 115.700 -0.519 0.000 2.547 38 S HA 0.271 4.741 4.470 0.000 0.000 0.270 38 S C 0.036 174.488 174.600 -0.247 0.000 1.150 38 S CA -0.824 57.154 58.200 -0.369 0.000 0.850 38 S CB 0.951 63.875 63.200 -0.460 0.000 1.118 38 S HN 0.199 nan 8.310 nan 0.000 0.461 39 L N 1.076 122.215 121.223 -0.140 0.000 2.552 39 L HA 0.152 4.492 4.340 0.000 0.000 0.227 39 L C 1.182 178.001 176.870 -0.086 0.000 1.146 39 L CA 0.260 55.040 54.840 -0.100 0.000 0.858 39 L CB -0.485 41.530 42.059 -0.074 0.000 0.969 39 L HN 0.700 nan 8.230 nan 0.000 0.451 40 K N 0.208 120.551 120.400 -0.094 0.000 2.102 40 K HA 0.635 4.955 4.320 0.000 0.000 0.244 40 K C 0.208 176.776 176.600 -0.053 0.000 1.021 40 K CA -0.028 56.222 56.287 -0.060 0.000 0.913 40 K CB 0.895 33.368 32.500 -0.045 0.000 1.062 40 K HN -0.054 nan 8.250 nan 0.000 0.485 41 G N -0.123 108.662 108.800 -0.025 0.000 2.650 41 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 41 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 41 G C 0.134 175.031 174.900 -0.006 0.000 1.205 41 G CA -0.390 44.705 45.100 -0.009 0.000 0.781 41 G HN 0.541 nan 8.290 nan 0.000 0.648 42 L N 1.104 122.331 121.223 0.006 0.000 2.012 42 L HA -0.139 4.201 4.340 0.000 0.000 0.210 42 L C 3.004 179.875 176.870 0.003 0.000 1.073 42 L CA 1.424 56.267 54.840 0.006 0.000 0.748 42 L CB -0.510 41.558 42.059 0.014 0.000 0.891 42 L HN 0.654 nan 8.230 nan 0.000 0.431 43 I N 0.127 120.702 120.570 0.009 0.000 2.202 43 I HA -0.224 3.946 4.170 0.000 0.000 0.242 43 I C 2.881 178.995 176.117 -0.004 0.000 1.091 43 I CA 1.604 62.909 61.300 0.008 0.000 1.368 43 I CB -1.654 36.359 38.000 0.022 0.000 1.058 43 I HN 0.184 nan 8.210 nan 0.000 0.410 44 A N 0.677 123.489 122.820 -0.014 0.000 1.908 44 A HA -0.189 4.131 4.320 0.000 0.000 0.218 44 A C 2.209 179.774 177.584 -0.032 0.000 1.181 44 A CA 1.461 53.480 52.037 -0.030 0.000 0.627 44 A CB -0.472 18.497 19.000 -0.053 0.000 0.818 44 A HN 0.391 nan 8.150 nan 0.000 0.445 45 E N -0.389 119.795 120.200 -0.027 0.000 2.077 45 E HA -0.211 4.139 4.350 0.000 0.000 0.193 45 E C 1.998 178.584 176.600 -0.023 0.000 0.989 45 E CA 1.301 57.685 56.400 -0.026 0.000 0.800 45 E CB -0.368 29.320 29.700 -0.020 0.000 0.746 45 E HN 0.883 nan 8.360 nan 0.000 0.452 46 E N 0.936 121.126 120.200 -0.016 0.000 2.051 46 E HA -0.170 4.181 4.350 0.000 0.000 0.192 46 E C 2.282 178.871 176.600 -0.019 0.000 0.991 46 E CA 0.789 57.180 56.400 -0.014 0.000 0.799 46 E CB -0.066 29.630 29.700 -0.008 0.000 0.748 46 E HN 0.183 nan 8.360 nan 0.000 0.449 47 L N 0.538 121.750 121.223 -0.019 0.000 2.141 47 L HA -0.154 4.186 4.340 0.000 0.000 0.209 47 L C 2.903 179.753 176.870 -0.032 0.000 1.094 47 L CA 1.213 56.040 54.840 -0.022 0.000 0.763 47 L CB -0.483 41.566 42.059 -0.016 0.000 0.908 47 L HN 0.293 nan 8.230 nan 0.000 0.437 48 Q N 0.468 120.244 119.800 -0.039 0.000 2.170 48 Q HA -0.186 4.154 4.340 0.000 0.000 0.203 48 Q C 2.106 178.080 176.000 -0.042 0.000 0.976 48 Q CA 1.526 57.298 55.803 -0.051 0.000 0.858 48 Q CB -0.001 28.704 28.738 -0.055 0.000 0.907 48 Q HN 0.519 nan 8.270 nan 0.000 0.433 49 A N 0.121 122.921 122.820 -0.032 0.000 2.206 49 A HA 0.116 4.436 4.320 0.000 0.000 0.211 49 A C 0.729 178.298 177.584 -0.025 0.000 1.158 49 A CA -0.017 52.004 52.037 -0.027 0.000 0.761 49 A CB -0.101 18.886 19.000 -0.023 0.000 0.801 49 A HN 0.342 nan 8.150 nan 0.000 0.473 50 I N 0.649 121.204 120.570 -0.026 0.000 2.379 50 I HA 0.117 4.288 4.170 0.000 0.000 0.290 50 I C -1.565 174.538 176.117 -0.023 0.000 1.063 50 I CA -1.789 59.495 61.300 -0.026 0.000 1.351 50 I CB 1.380 39.364 38.000 -0.026 0.000 1.410 50 I HN 0.043 nan 8.210 nan 0.000 0.505 51 P HA -0.194 nan 4.420 nan 0.000 0.216 51 P C 0.844 178.146 177.300 0.003 0.000 1.157 51 P CA 1.660 64.753 63.100 -0.011 0.000 0.880 51 P CB 0.047 31.739 31.700 -0.013 0.000 0.791 52 N N -1.278 117.406 118.700 -0.027 0.000 2.550 52 N HA 0.009 4.749 4.740 0.000 0.000 0.186 52 N C -0.264 175.266 175.510 0.034 0.000 1.110 52 N CA -0.169 52.856 53.050 -0.040 0.000 0.912 52 N CB 0.038 38.423 38.487 -0.169 0.000 0.968 52 N HN 0.014 nan 8.380 nan 0.000 0.448 53 V N 0.766 120.689 119.914 0.014 0.000 2.472 53 V HA 0.260 4.380 4.120 0.000 0.000 0.290 53 V C 0.081 176.163 176.094 -0.020 0.000 1.037 53 V CA -0.356 61.950 62.300 0.011 0.000 0.908 53 V CB 1.795 33.611 31.823 -0.012 0.000 0.985 53 V HN -0.057 nan 8.190 nan 0.000 0.454 54 T N 6.016 120.546 114.554 -0.039 0.000 2.840 54 T HA 0.576 4.926 4.350 0.000 0.000 0.287 54 T C -0.463 174.041 174.700 -0.327 0.000 0.991 54 T CA -0.344 61.639 62.100 -0.194 0.000 0.964 54 T CB 0.884 69.641 68.868 -0.186 0.000 0.954 54 T HN 0.335 nan 8.240 nan 0.000 0.438 55 L N 3.154 124.143 121.223 -0.390 0.000 2.357 55 L HA 0.616 4.956 4.340 0.000 0.000 0.273 55 L C -0.893 175.621 176.870 -0.593 0.000 1.080 55 L CA -0.797 53.850 54.840 -0.320 0.000 0.803 55 L CB 0.815 42.773 42.059 -0.168 0.000 1.174 55 L HN 0.589 nan 8.230 nan 0.000 0.443 56 F N 1.792 121.722 119.950 -0.033 0.000 2.513 56 F HA 0.234 4.761 4.527 0.000 0.000 0.358 56 F C 0.102 175.884 175.800 -0.029 0.000 1.118 56 F CA -0.913 57.067 58.000 -0.033 0.000 1.037 56 F CB 1.365 40.338 39.000 -0.046 0.000 1.276 56 F HN 0.406 nan 8.300 nan 0.000 0.446 57 Q N 2.309 122.155 119.800 0.077 0.000 2.293 57 Q HA 0.778 5.118 4.340 0.000 0.000 0.251 57 Q C -0.116 175.924 176.000 0.068 0.000 0.930 57 Q CA -0.419 55.410 55.803 0.043 0.000 0.893 57 Q CB 2.032 30.765 28.738 -0.008 0.000 1.215 57 Q HN 0.845 nan 8.270 nan 0.000 0.425 58 G N 2.240 111.080 108.800 0.067 0.000 2.350 58 G HA2 0.205 4.165 3.960 0.000 0.000 0.305 58 G HA3 0.205 4.165 3.960 0.000 0.000 0.305 58 G C -3.222 171.728 174.900 0.083 0.000 1.479 58 G CA -0.807 44.335 45.100 0.071 0.000 0.949 58 G HN 0.593 nan 8.290 nan 0.000 0.651 59 P HA 0.392 nan 4.420 nan 0.000 0.281 59 P C 0.708 178.039 177.300 0.052 0.000 1.249 59 P CA -0.562 62.579 63.100 0.069 0.000 0.810 59 P CB 1.827 33.560 31.700 0.054 0.000 1.008 60 L N 0.748 122.000 121.223 0.048 0.000 2.249 60 L HA 0.065 4.405 4.340 0.000 0.000 0.207 60 L C 1.380 178.271 176.870 0.036 0.000 1.090 60 L CA 0.031 54.896 54.840 0.042 0.000 0.802 60 L CB -0.315 41.773 42.059 0.047 0.000 0.947 60 L HN 0.301 nan 8.230 nan 0.000 0.453 61 L N 2.286 123.527 121.223 0.030 0.000 2.584 61 L HA -0.042 4.298 4.340 0.000 0.000 0.272 61 L C 0.381 177.263 176.870 0.020 0.000 1.195 61 L CA 0.452 55.306 54.840 0.022 0.000 0.920 61 L CB -0.509 41.560 42.059 0.016 0.000 1.173 61 L HN 0.294 nan 8.230 nan 0.000 0.489 62 N N 3.104 121.814 118.700 0.017 0.000 2.714 62 N HA -0.276 4.464 4.740 0.000 0.000 0.252 62 N C -0.387 175.134 175.510 0.018 0.000 1.014 62 N CA 0.963 54.022 53.050 0.015 0.000 0.735 62 N CB -1.167 37.326 38.487 0.011 0.000 0.924 62 N HN 0.720 nan 8.380 nan 0.000 0.540 63 N N -0.044 118.670 118.700 0.023 0.000 2.687 63 N HA 0.222 4.963 4.740 0.000 0.000 0.275 63 N C 0.807 176.332 175.510 0.025 0.000 1.789 63 N CA -0.323 52.740 53.050 0.023 0.000 0.806 63 N CB 0.242 38.745 38.487 0.026 0.000 1.256 63 N HN -0.071 nan 8.380 nan 0.000 0.500 64 V N 1.264 121.194 119.914 0.027 0.000 2.392 64 V HA -0.100 4.020 4.120 0.000 0.000 0.249 64 V C -0.791 175.320 176.094 0.029 0.000 1.059 64 V CA 1.627 63.949 62.300 0.036 0.000 1.051 64 V CB -0.894 30.948 31.823 0.033 0.000 0.658 64 V HN 0.386 nan 8.190 nan 0.000 0.455 65 P HA -0.164 nan 4.420 nan 0.000 0.216 65 P C 1.886 179.175 177.300 -0.018 0.000 1.150 65 P CA 1.177 64.279 63.100 0.004 0.000 0.837 65 P CB -0.050 31.654 31.700 0.006 0.000 0.786 66 L N -1.670 119.542 121.223 -0.018 0.000 2.141 66 L HA -0.055 4.285 4.340 0.000 0.000 0.209 66 L C 2.127 178.931 176.870 -0.109 0.000 1.094 66 L CA 1.804 56.612 54.840 -0.054 0.000 0.763 66 L CB -1.017 41.034 42.059 -0.015 0.000 0.908 66 L HN -0.088 nan 8.230 nan 0.000 0.437 67 M N -1.060 118.515 119.600 -0.041 0.000 2.132 67 M HA -0.154 4.326 4.480 0.000 0.000 0.263 67 M C 1.714 178.042 176.300 0.046 0.000 1.065 67 M CA 1.505 56.796 55.300 -0.014 0.000 1.122 67 M CB -0.552 32.134 32.600 0.143 0.000 1.365 67 M HN 0.172 nan 8.290 nan 0.000 0.411 68 D N 0.057 120.490 120.400 0.056 0.000 2.144 68 D HA -0.109 4.531 4.640 0.000 0.000 0.199 68 D C 1.984 178.263 176.300 -0.035 0.000 0.984 68 D CA 1.491 55.531 54.000 0.067 0.000 0.834 68 D CB -0.377 40.443 40.800 0.032 0.000 0.955 68 D HN 0.295 nan 8.370 nan 0.000 0.465 69 T N 1.323 115.791 114.554 -0.144 0.000 2.777 69 T HA -0.126 4.224 4.350 0.000 0.000 0.266 69 T C 1.956 176.357 174.700 -0.499 0.000 1.040 69 T CA 0.434 62.359 62.100 -0.292 0.000 1.141 69 T CB -0.328 68.334 68.868 -0.344 0.000 0.868 69 T HN 0.025 nan 8.240 nan 0.000 0.444 70 L N 0.595 121.482 121.223 -0.560 0.000 2.012 70 L HA -0.039 4.301 4.340 0.000 0.000 0.210 70 L C 1.712 178.288 176.870 -0.491 0.000 1.073 70 L CA 1.874 56.309 54.840 -0.675 0.000 0.748 70 L CB -0.718 40.921 42.059 -0.700 0.000 0.891 70 L HN 0.202 nan 8.230 nan 0.000 0.431 71 F N -0.160 119.708 119.950 -0.136 0.000 2.748 71 F HA 0.089 4.616 4.527 0.000 0.000 0.299 71 F C 1.252 176.989 175.800 -0.105 0.000 1.154 71 F CA -0.061 57.890 58.000 -0.081 0.000 1.446 71 F CB -0.744 38.241 39.000 -0.025 0.000 1.112 71 F HN 0.160 nan 8.300 nan 0.000 0.584 72 E N 0.658 120.860 120.200 0.003 0.000 2.491 72 E HA 0.207 4.557 4.350 0.000 0.000 0.250 72 E C 1.286 177.853 176.600 -0.055 0.000 1.061 72 E CA 0.736 57.118 56.400 -0.029 0.000 0.942 72 E CB -0.193 29.468 29.700 -0.066 0.000 0.957 72 E HN 0.519 nan 8.360 nan 0.000 0.480 73 G N 2.715 111.467 108.800 -0.080 0.000 2.179 73 G HA2 -0.316 3.644 3.960 0.000 0.000 0.260 73 G HA3 -0.316 3.644 3.960 0.000 0.000 0.260 73 G C 0.227 174.950 174.900 -0.295 0.000 0.977 73 G CA 0.094 45.105 45.100 -0.150 0.000 0.641 73 G HN 0.845 nan 8.290 nan 0.000 0.533 74 A N -0.832 121.864 122.820 -0.207 0.000 2.316 74 A HA 0.779 5.099 4.320 0.000 0.000 0.284 74 A C 0.500 177.885 177.584 -0.331 0.000 1.115 74 A CA 0.561 52.492 52.037 -0.175 0.000 0.812 74 A CB 0.509 19.537 19.000 0.047 0.000 1.064 74 A HN 0.572 nan 8.150 nan 0.000 0.489 75 H N 0.217 119.329 119.070 0.070 0.000 3.046 75 H HA 0.425 4.981 4.556 0.001 0.000 0.262 75 H C -0.442 174.914 175.328 0.047 0.000 1.044 75 H CA 0.061 56.145 56.048 0.060 0.000 1.209 75 H CB 0.409 30.198 29.762 0.046 0.000 1.507 75 H HN 0.430 nan 8.280 nan 0.000 0.507 76 L N 0.121 121.381 121.223 0.062 0.000 2.376 76 L HA 0.842 5.182 4.340 0.000 0.000 0.258 76 L C -0.978 175.897 176.870 0.007 0.000 1.013 76 L CA -1.321 53.466 54.840 -0.088 0.000 0.822 76 L CB 2.420 44.078 42.059 -0.668 0.000 1.388 76 L HN 0.008 nan 8.230 nan 0.000 0.413 77 A N 1.410 124.315 122.820 0.141 0.000 2.520 77 A HA 0.753 5.073 4.320 0.000 0.000 0.298 77 A C -1.900 175.838 177.584 0.256 0.000 1.051 77 A CA -0.339 51.810 52.037 0.186 0.000 0.690 77 A CB 1.639 20.773 19.000 0.223 0.000 1.281 77 A HN 0.610 nan 8.150 nan 0.000 0.402 78 F N 3.939 123.921 119.950 0.054 0.000 2.553 78 F HA 0.678 5.205 4.527 0.000 0.000 0.335 78 F C -1.409 174.348 175.800 -0.071 0.000 1.148 78 F CA -0.827 57.163 58.000 -0.017 0.000 0.963 78 F CB 0.909 39.933 39.000 0.040 0.000 1.217 78 F HN 0.377 nan 8.300 nan 0.000 0.441 79 I N 5.233 125.296 120.570 -0.845 0.000 2.389 79 I HA 0.288 4.459 4.170 0.000 0.000 0.288 79 I C -1.059 174.628 176.117 -0.717 0.000 0.999 79 I CA -0.608 60.340 61.300 -0.588 0.000 1.129 79 I CB 1.430 39.336 38.000 -0.156 0.000 1.288 79 I HN 0.620 nan 8.210 nan 0.000 0.444 80 N N 4.643 122.973 118.700 -0.616 0.000 2.540 80 N HA 0.364 5.104 4.740 0.000 0.000 0.275 80 N C -0.347 175.083 175.510 -0.134 0.000 1.053 80 N CA -0.326 52.474 53.050 -0.417 0.000 0.876 80 N CB 1.312 39.596 38.487 -0.339 0.000 1.284 80 N HN 0.664 nan 8.380 nan 0.000 0.518 81 T N -0.079 114.461 114.554 -0.022 0.000 2.824 81 T HA 0.729 5.079 4.350 0.000 0.000 0.277 81 T C 0.318 175.050 174.700 0.053 0.000 0.975 81 T CA -0.503 61.633 62.100 0.059 0.000 0.966 81 T CB 1.167 70.123 68.868 0.147 0.000 1.054 81 T HN 0.525 nan 8.240 nan 0.000 0.533 82 T N -2.832 111.757 114.554 0.060 0.000 2.883 82 T HA 0.480 4.831 4.350 0.000 0.000 0.301 82 T C 1.077 175.807 174.700 0.049 0.000 1.158 82 T CA -0.256 61.877 62.100 0.054 0.000 1.007 82 T CB 1.509 70.399 68.868 0.037 0.000 1.186 82 T HN 0.736 nan 8.240 nan 0.000 0.499 83 S N 0.600 116.327 115.700 0.046 0.000 2.481 83 S HA -0.112 4.358 4.470 0.000 0.000 0.231 83 S C 1.663 176.268 174.600 0.009 0.000 0.996 83 S CA 0.506 58.728 58.200 0.037 0.000 0.942 83 S CB -0.629 62.597 63.200 0.044 0.000 0.768 83 S HN 0.758 nan 8.310 nan 0.000 0.520 84 Q N 1.449 121.242 119.800 -0.011 0.000 2.170 84 Q HA 0.149 4.489 4.340 0.000 0.000 0.203 84 Q C 2.330 178.298 176.000 -0.053 0.000 0.976 84 Q CA 1.452 57.228 55.803 -0.044 0.000 0.858 84 Q CB -0.518 28.178 28.738 -0.070 0.000 0.907 84 Q HN 0.782 nan 8.270 nan 0.000 0.433 85 A N 0.049 122.852 122.820 -0.028 0.000 2.167 85 A HA 0.365 4.685 4.320 0.000 0.000 0.214 85 A C 1.097 178.679 177.584 -0.004 0.000 1.151 85 A CA 1.012 53.037 52.037 -0.019 0.000 0.735 85 A CB -0.347 18.660 19.000 0.011 0.000 0.802 85 A HN 0.422 nan 8.150 nan 0.000 0.467 86 G N -0.713 108.089 108.800 0.003 0.000 2.384 86 G HA2 -0.093 3.867 3.960 0.000 0.000 0.204 86 G HA3 -0.093 3.867 3.960 0.000 0.000 0.204 86 G C -0.676 174.237 174.900 0.021 0.000 1.237 86 G CA -0.159 44.946 45.100 0.009 0.000 1.060 86 G HN 0.231 nan 8.290 nan 0.000 0.514 87 D N 0.959 121.370 120.400 0.018 0.000 2.668 87 D HA -0.005 4.636 4.640 0.000 0.000 0.285 87 D C 1.491 177.808 176.300 0.029 0.000 1.492 87 D CA 1.014 55.026 54.000 0.019 0.000 1.237 87 D CB 0.249 41.054 40.800 0.008 0.000 1.153 87 D HN 0.608 nan 8.370 nan 0.000 0.571 88 E N 2.586 122.815 120.200 0.047 0.000 2.118 88 E HA -0.194 4.157 4.350 0.000 0.000 0.195 88 E C 1.965 178.604 176.600 0.065 0.000 0.992 88 E CA 0.966 57.410 56.400 0.074 0.000 0.804 88 E CB 0.146 29.907 29.700 0.101 0.000 0.741 88 E HN 0.622 nan 8.360 nan 0.000 0.458 89 I N 0.469 121.062 120.570 0.039 0.000 2.202 89 I HA -0.233 3.937 4.170 0.000 0.000 0.242 89 I C 2.545 178.629 176.117 -0.054 0.000 1.091 89 I CA 0.927 62.225 61.300 -0.003 0.000 1.368 89 I CB -0.403 37.591 38.000 -0.010 0.000 1.058 89 I HN 0.191 nan 8.210 nan 0.000 0.410 90 A N 1.124 123.918 122.820 -0.043 0.000 1.908 90 A HA -0.191 4.129 4.320 0.000 0.000 0.218 90 A C 2.298 179.857 177.584 -0.042 0.000 1.181 90 A CA 1.636 53.636 52.037 -0.062 0.000 0.627 90 A CB -0.862 18.116 19.000 -0.036 0.000 0.818 90 A HN 0.387 nan 8.150 nan 0.000 0.445 91 I N -0.504 120.066 120.570 0.001 0.000 2.252 91 I HA -0.171 3.999 4.170 0.000 0.000 0.245 91 I C 2.717 178.865 176.117 0.051 0.000 1.102 91 I CA 1.067 62.387 61.300 0.033 0.000 1.385 91 I CB -0.622 37.411 38.000 0.054 0.000 1.064 91 I HN 0.398 nan 8.210 nan 0.000 0.414 92 G N 0.912 109.739 108.800 0.045 0.000 2.440 92 G HA2 -0.234 3.726 3.960 0.000 0.000 0.218 92 G HA3 -0.234 3.726 3.960 0.000 0.000 0.218 92 G C 1.743 176.630 174.900 -0.022 0.000 1.154 92 G CA 0.658 45.781 45.100 0.038 0.000 0.767 92 G HN 0.321 nan 8.290 nan 0.000 0.552 93 K N 0.138 120.466 120.400 -0.121 0.000 2.057 93 K HA -0.034 4.286 4.320 0.000 0.000 0.206 93 K C 2.143 178.699 176.600 -0.074 0.000 1.050 93 K CA 1.153 57.290 56.287 -0.249 0.000 0.935 93 K CB -0.101 32.017 32.500 -0.636 0.000 0.715 93 K HN 0.090 nan 8.250 nan 0.000 0.439 94 D N 1.181 121.557 120.400 -0.039 0.000 2.117 94 D HA -0.132 4.508 4.640 0.000 0.000 0.197 94 D C 1.917 178.277 176.300 0.100 0.000 0.987 94 D CA 0.993 55.007 54.000 0.025 0.000 0.829 94 D CB -0.129 40.688 40.800 0.029 0.000 0.961 94 D HN 0.094 nan 8.370 nan 0.000 0.460 95 L N 0.498 121.815 121.223 0.157 0.000 2.027 95 L HA -0.137 4.203 4.340 0.000 0.000 0.206 95 L C 2.532 179.531 176.870 0.214 0.000 1.074 95 L CA 1.175 56.206 54.840 0.318 0.000 0.745 95 L CB -0.402 41.888 42.059 0.385 0.000 0.898 95 L HN -0.028 nan 8.230 nan 0.000 0.433 96 A N -0.171 122.709 122.820 0.099 0.000 1.908 96 A HA -0.248 4.072 4.320 0.000 0.000 0.218 96 A C 1.934 179.404 177.584 -0.189 0.000 1.181 96 A CA 2.091 54.010 52.037 -0.196 0.000 0.627 96 A CB -0.567 18.361 19.000 -0.120 0.000 0.818 96 A HN 0.364 nan 8.150 nan 0.000 0.445 97 D N -0.020 120.372 120.400 -0.013 0.000 2.117 97 D HA -0.042 4.598 4.640 0.000 0.000 0.197 97 D C 2.214 178.470 176.300 -0.073 0.000 0.987 97 D CA 1.520 55.510 54.000 -0.017 0.000 0.829 97 D CB -0.422 40.409 40.800 0.052 0.000 0.961 97 D HN 0.429 nan 8.370 nan 0.000 0.460 98 A N 0.859 123.657 122.820 -0.038 0.000 1.930 98 A HA 0.007 4.327 4.320 0.000 0.000 0.217 98 A C 2.282 179.695 177.584 -0.285 0.000 1.175 98 A CA 1.945 53.976 52.037 -0.010 0.000 0.627 98 A CB -0.548 18.601 19.000 0.248 0.000 0.815 98 A HN 0.228 nan 8.150 nan 0.000 0.443 99 A N 0.011 122.401 122.820 -0.717 0.000 1.898 99 A HA -0.115 4.205 4.320 0.000 0.000 0.216 99 A C 2.065 179.391 177.584 -0.430 0.000 1.181 99 A CA 2.249 53.674 52.037 -1.021 0.000 0.620 99 A CB -0.365 18.074 19.000 -0.935 0.000 0.819 99 A HN 0.448 nan 8.150 nan 0.000 0.442 100 K N 0.130 120.341 120.400 -0.315 0.000 2.057 100 K HA -0.072 4.248 4.320 0.000 0.000 0.206 100 K C 2.089 178.613 176.600 -0.127 0.000 1.050 100 K CA 1.731 57.901 56.287 -0.194 0.000 0.935 100 K CB -0.373 32.022 32.500 -0.175 0.000 0.715 100 K HN 0.356 nan 8.250 nan 0.000 0.439 101 R N -0.370 120.064 120.500 -0.110 0.000 2.120 101 R HA -0.039 4.301 4.340 0.000 0.000 0.234 101 R C 2.035 178.309 176.300 -0.043 0.000 1.123 101 R CA 1.307 57.372 56.100 -0.058 0.000 0.975 101 R CB -0.398 29.882 30.300 -0.033 0.000 0.866 101 R HN 0.331 nan 8.270 nan 0.000 0.446 102 A N -0.538 122.247 122.820 -0.058 0.000 1.972 102 A HA 0.005 4.325 4.320 0.000 0.000 0.219 102 A C 1.851 179.424 177.584 -0.019 0.000 1.169 102 A CA 1.513 53.538 52.037 -0.020 0.000 0.635 102 A CB -0.696 18.306 19.000 0.003 0.000 0.810 102 A HN 0.557 nan 8.150 nan 0.000 0.446 103 G N -1.980 106.799 108.800 -0.035 0.000 2.220 103 G HA2 -0.375 3.585 3.960 0.000 0.000 0.269 103 G HA3 -0.375 3.585 3.960 0.000 0.000 0.269 103 G C 1.068 175.979 174.900 0.017 0.000 0.977 103 G CA 1.753 46.846 45.100 -0.013 0.000 0.634 103 G HN 1.458 nan 8.290 nan 0.000 0.539 104 T N -1.558 113.009 114.554 0.022 0.000 3.069 104 T HA 0.535 4.885 4.350 0.000 0.000 0.252 104 T C 0.883 175.648 174.700 0.108 0.000 1.053 104 T CA -0.033 62.112 62.100 0.074 0.000 0.964 104 T CB 0.421 69.287 68.868 -0.004 0.000 1.005 104 T HN 0.270 nan 8.240 nan 0.000 0.532 105 I N 3.089 123.697 120.570 0.064 0.000 2.421 105 I HA 0.229 4.399 4.170 0.000 0.000 0.291 105 I C 1.136 177.339 176.117 0.143 0.000 1.089 105 I CA 0.083 61.451 61.300 0.113 0.000 1.354 105 I CB 0.554 38.601 38.000 0.078 0.000 1.413 105 I HN 0.338 nan 8.210 nan 0.000 0.513 106 Q N 3.714 123.629 119.800 0.193 0.000 2.354 106 Q HA 0.010 4.351 4.340 0.000 0.000 0.203 106 Q C -0.048 176.104 176.000 0.254 0.000 0.933 106 Q CA 0.938 56.850 55.803 0.183 0.000 0.901 106 Q CB 0.391 29.233 28.738 0.174 0.000 1.007 106 Q HN 0.510 nan 8.270 nan 0.000 0.495 107 H N -0.882 118.319 119.070 0.218 0.000 3.179 107 H HA 0.196 4.752 4.556 0.000 0.000 0.331 107 H C -2.245 173.312 175.328 0.382 0.000 1.013 107 H CA -1.185 55.038 56.048 0.291 0.000 1.430 107 H CB 0.419 30.406 29.762 0.376 0.000 1.895 107 H HN 0.035 nan 8.280 nan 0.000 0.468 108 Y N 6.467 126.991 120.300 0.373 0.000 2.356 108 Y HA 0.465 5.015 4.550 0.000 0.000 0.334 108 Y C -0.725 175.242 175.900 0.112 0.000 0.958 108 Y CA -0.684 57.545 58.100 0.217 0.000 1.196 108 Y CB 0.480 39.006 38.460 0.111 0.000 1.137 108 Y HN 0.549 nan 8.280 nan 0.000 0.485 109 I N 7.444 128.001 120.570 -0.022 0.000 2.315 109 I HA 0.153 4.323 4.170 0.000 0.000 0.291 109 I C -1.116 174.962 176.117 -0.064 0.000 1.006 109 I CA -0.821 60.422 61.300 -0.094 0.000 1.265 109 I CB 0.781 38.674 38.000 -0.179 0.000 1.387 109 I HN 0.551 nan 8.210 nan 0.000 0.475 110 Y N 5.842 126.080 120.300 -0.103 0.000 2.377 110 Y HA 0.358 4.908 4.550 0.000 0.000 0.339 110 Y C 0.103 176.066 175.900 0.106 0.000 1.011 110 Y CA -0.747 57.362 58.100 0.015 0.000 1.093 110 Y CB 1.886 40.555 38.460 0.349 0.000 1.201 110 Y HN 0.469 nan 8.280 nan 0.000 0.455 111 S N 4.625 119.909 115.700 -0.694 0.000 2.400 111 S HA 0.407 4.877 4.470 0.000 0.000 0.295 111 S C -0.315 173.850 174.600 -0.725 0.000 1.113 111 S CA -0.196 57.739 58.200 -0.442 0.000 1.064 111 S CB -0.218 62.841 63.200 -0.235 0.000 0.990 111 S HN 0.739 nan 8.310 nan 0.000 0.502 112 S N 4.431 119.849 115.700 -0.468 0.000 2.747 112 S HA 0.847 5.318 4.470 0.000 0.000 0.300 112 S C -0.811 173.391 174.600 -0.662 0.000 1.121 112 S CA -0.691 57.246 58.200 -0.438 0.000 0.995 112 S CB 0.637 63.698 63.200 -0.232 0.000 1.113 112 S HN 0.722 nan 8.310 nan 0.000 0.547 113 M N 1.473 120.856 119.600 -0.361 0.000 2.622 113 M HA 0.495 4.975 4.480 0.000 0.000 0.276 113 M C -2.819 173.598 176.300 0.195 0.000 1.265 113 M CA -2.096 53.092 55.300 -0.186 0.000 0.850 113 M CB 1.294 33.811 32.600 -0.138 0.000 1.720 113 M HN 0.332 nan 8.290 nan 0.000 0.465 114 P HA 0.201 nan 4.420 nan 0.000 0.276 114 P C -0.924 176.511 177.300 0.225 0.000 1.244 114 P CA -0.080 63.145 63.100 0.208 0.000 0.801 114 P CB 0.547 32.279 31.700 0.053 0.000 1.006 115 D N 0.405 120.821 120.400 0.027 0.000 2.472 115 D HA 0.076 4.716 4.640 0.000 0.000 0.234 115 D C 0.842 177.222 176.300 0.133 0.000 1.088 115 D CA -0.265 53.804 54.000 0.115 0.000 0.882 115 D CB -0.069 40.742 40.800 0.018 0.000 1.037 115 D HN 0.381 nan 8.370 nan 0.000 0.520 116 H N 1.421 120.647 119.070 0.259 0.000 2.489 116 H HA -0.120 4.436 4.556 0.000 0.000 0.295 116 H C 1.775 177.275 175.328 0.287 0.000 1.082 116 H CA 1.462 57.742 56.048 0.387 0.000 1.295 116 H CB 0.372 30.317 29.762 0.304 0.000 1.380 116 H HN 0.418 nan 8.280 nan 0.000 0.548 117 S N 0.639 116.450 115.700 0.185 0.000 2.547 117 S HA -0.027 4.443 4.470 0.000 0.000 0.235 117 S C 1.872 176.369 174.600 -0.172 0.000 0.980 117 S CA 0.344 58.556 58.200 0.020 0.000 0.941 117 S CB -0.474 62.733 63.200 0.012 0.000 0.763 117 S HN 0.318 nan 8.310 nan 0.000 0.532 118 L N -1.203 119.797 121.223 -0.371 0.000 2.529 118 L HA 0.279 4.619 4.340 0.000 0.000 0.223 118 L C 1.001 177.356 176.870 -0.859 0.000 1.113 118 L CA 0.390 54.822 54.840 -0.680 0.000 0.861 118 L CB -0.218 41.250 42.059 -0.985 0.000 1.012 118 L HN 0.309 nan 8.230 nan 0.000 0.461 119 Y N -0.454 119.771 120.300 -0.125 0.000 2.500 119 Y HA 0.544 5.095 4.550 0.000 0.000 0.246 119 Y C 1.066 176.629 175.900 -0.561 0.000 1.146 119 Y CA -0.407 57.584 58.100 -0.181 0.000 1.230 119 Y CB 0.876 39.351 38.460 0.026 0.000 1.214 119 Y HN -0.008 nan 8.280 nan 0.000 0.526 120 G N 0.031 108.341 108.800 -0.815 0.000 2.430 120 G HA2 0.275 4.235 3.960 0.000 0.000 0.300 120 G HA3 0.275 4.235 3.960 0.000 0.000 0.300 120 G C -2.855 171.338 174.900 -1.179 0.000 1.330 120 G CA -1.082 43.133 45.100 -1.475 0.000 0.813 120 G HN -0.314 nan 8.290 nan 0.000 0.487 121 P HA 0.213 nan 4.420 nan 0.000 0.228 121 P C -0.974 176.027 177.300 -0.497 0.000 1.748 121 P CA 0.059 62.818 63.100 -0.568 0.000 0.909 121 P CB -0.288 31.220 31.700 -0.320 0.000 1.882 122 W N 1.493 122.656 121.300 -0.229 0.000 2.781 122 W HA 0.417 5.077 4.660 0.000 0.000 0.345 122 W C -2.224 174.217 176.519 -0.129 0.000 1.085 122 W CA -2.818 54.368 57.345 -0.265 0.000 1.198 122 W CB 0.651 29.987 29.460 -0.207 0.000 1.423 122 W HN -0.028 nan 8.180 nan 0.000 0.532 123 P HA 0.379 nan 4.420 nan 0.000 0.279 123 P C -0.536 176.820 177.300 0.095 0.000 1.252 123 P CA -0.264 62.875 63.100 0.064 0.000 0.811 123 P CB 1.204 32.915 31.700 0.019 0.000 1.035 124 A N 1.869 124.738 122.820 0.081 0.000 2.425 124 A HA 0.295 4.616 4.320 0.000 0.000 0.249 124 A C 0.171 177.782 177.584 0.045 0.000 1.084 124 A CA -0.434 51.675 52.037 0.120 0.000 0.781 124 A CB -0.172 18.891 19.000 0.105 0.000 1.019 124 A HN 0.368 nan 8.150 nan 0.000 0.490 125 V N 5.877 125.819 119.914 0.046 0.000 2.405 125 V HA 0.134 4.254 4.120 0.000 0.000 0.264 125 V C -0.934 175.090 176.094 -0.115 0.000 1.048 125 V CA -0.647 61.535 62.300 -0.196 0.000 0.966 125 V CB 0.971 32.471 31.823 -0.539 0.000 1.015 125 V HN 0.934 nan 8.190 nan 0.000 0.477 126 P HA -0.206 nan 4.420 nan 0.000 0.217 126 P C 1.136 178.440 177.300 0.006 0.000 1.148 126 P CA 1.673 64.754 63.100 -0.033 0.000 0.834 126 P CB 0.271 31.947 31.700 -0.040 0.000 0.783 127 M N -3.802 115.762 119.600 -0.060 0.000 2.428 127 M HA 0.095 4.575 4.480 0.000 0.000 0.239 127 M C 1.232 177.715 176.300 0.304 0.000 1.121 127 M CA 0.460 55.806 55.300 0.078 0.000 1.019 127 M CB -0.033 32.606 32.600 0.065 0.000 1.485 127 M HN -0.026 nan 8.290 nan 0.000 0.484 128 W N -0.060 121.307 121.300 0.112 0.000 2.922 128 W HA 0.384 5.045 4.660 0.000 0.000 0.260 128 W C 2.496 179.111 176.519 0.160 0.000 1.088 128 W CA 0.360 57.781 57.345 0.126 0.000 1.694 128 W CB -1.327 28.215 29.460 0.136 0.000 1.064 128 W HN 0.116 nan 8.180 nan 0.000 0.611 129 A N 1.482 124.543 122.820 0.401 0.000 1.927 129 A HA -0.200 4.120 4.320 0.000 0.000 0.220 129 A C -0.165 177.597 177.584 0.296 0.000 1.185 129 A CA 2.335 54.563 52.037 0.320 0.000 0.639 129 A CB -2.013 17.123 19.000 0.228 0.000 0.820 129 A HN 0.137 nan 8.150 nan 0.000 0.451 130 P HA -0.154 nan 4.420 nan 0.000 0.218 130 P C 1.119 178.560 177.300 0.236 0.000 1.148 130 P CA 1.492 64.709 63.100 0.196 0.000 0.822 130 P CB -0.064 31.729 31.700 0.154 0.000 0.784 131 K N -1.829 118.748 120.400 0.295 0.000 2.148 131 K HA -0.127 4.193 4.320 0.000 0.000 0.204 131 K C 1.932 178.762 176.600 0.384 0.000 1.050 131 K CA 1.066 57.575 56.287 0.370 0.000 0.942 131 K CB -0.649 32.016 32.500 0.275 0.000 0.724 131 K HN 0.108 nan 8.250 nan 0.000 0.446 132 F N 2.188 122.250 119.950 0.186 0.000 2.234 132 F HA -0.181 4.347 4.527 0.000 0.000 0.299 132 F C 2.117 177.974 175.800 0.095 0.000 1.087 132 F CA 1.337 59.424 58.000 0.146 0.000 1.340 132 F CB -0.328 38.776 39.000 0.174 0.000 1.031 132 F HN -0.082 nan 8.300 nan 0.000 0.500 133 T N -0.313 114.325 114.554 0.140 0.000 2.746 133 T HA -0.150 4.200 4.350 0.000 0.000 0.267 133 T C 2.225 176.895 174.700 -0.049 0.000 1.039 133 T CA 1.597 63.709 62.100 0.020 0.000 1.142 133 T CB -0.576 68.333 68.868 0.069 0.000 0.866 133 T HN 0.090 nan 8.240 nan 0.000 0.444 134 V N 1.467 121.370 119.914 -0.018 0.000 2.343 134 V HA -0.172 3.948 4.120 0.000 0.000 0.247 134 V C 2.518 178.491 176.094 -0.201 0.000 1.051 134 V CA 1.925 64.151 62.300 -0.122 0.000 1.036 134 V CB -0.592 31.095 31.823 -0.227 0.000 0.654 134 V HN 0.581 nan 8.190 nan 0.000 0.451 135 E N 0.691 120.772 120.200 -0.198 0.000 2.058 135 E HA -0.288 4.062 4.350 0.000 0.000 0.194 135 E C 1.985 178.292 176.600 -0.489 0.000 0.997 135 E CA 2.064 58.232 56.400 -0.386 0.000 0.801 135 E CB -0.271 29.088 29.700 -0.570 0.000 0.746 135 E HN 0.759 nan 8.360 nan 0.000 0.450 136 N N -1.045 117.375 118.700 -0.467 0.000 2.166 136 N HA -0.199 4.541 4.740 0.000 0.000 0.186 136 N C 1.753 177.166 175.510 -0.161 0.000 1.019 136 N CA 1.169 54.010 53.050 -0.347 0.000 0.856 136 N CB -0.207 38.096 38.487 -0.306 0.000 0.993 136 N HN 0.252 nan 8.380 nan 0.000 0.426 137 Y N 1.449 121.628 120.300 -0.202 0.000 2.200 137 Y HA -0.155 4.395 4.550 0.000 0.000 0.290 137 Y C 2.155 177.980 175.900 -0.124 0.000 1.137 137 Y CA 0.989 59.003 58.100 -0.144 0.000 1.163 137 Y CB -0.225 38.154 38.460 -0.136 0.000 0.988 137 Y HN -0.186 nan 8.280 nan 0.000 0.518 138 V N 0.947 120.814 119.914 -0.079 0.000 2.392 138 V HA -0.331 3.789 4.120 0.000 0.000 0.249 138 V C 2.330 178.405 176.094 -0.032 0.000 1.059 138 V CA 2.218 64.473 62.300 -0.075 0.000 1.051 138 V CB -0.633 31.294 31.823 0.174 0.000 0.658 138 V HN 0.368 nan 8.190 nan 0.000 0.455 139 R N 0.495 121.011 120.500 0.026 0.000 2.127 139 R HA -0.203 4.137 4.340 0.000 0.000 0.238 139 R C 2.174 178.440 176.300 -0.057 0.000 1.134 139 R CA 1.713 57.845 56.100 0.053 0.000 0.975 139 R CB -0.256 30.022 30.300 -0.037 0.000 0.865 139 R HN 0.780 nan 8.270 nan 0.000 0.447 140 Q N 0.190 119.887 119.800 -0.172 0.000 2.365 140 Q HA 0.133 4.473 4.340 0.000 0.000 0.203 140 Q C 0.191 176.047 176.000 -0.240 0.000 0.929 140 Q CA 0.117 55.806 55.803 -0.191 0.000 0.948 140 Q CB 0.262 28.877 28.738 -0.205 0.000 1.043 140 Q HN 0.267 nan 8.270 nan 0.000 0.505 141 L N 1.182 122.243 121.223 -0.269 0.000 2.375 141 L HA 0.356 4.696 4.340 0.000 0.000 0.271 141 L C 0.835 177.612 176.870 -0.155 0.000 1.107 141 L CA -0.552 54.132 54.840 -0.261 0.000 0.806 141 L CB 1.037 42.901 42.059 -0.325 0.000 1.146 141 L HN 0.223 nan 8.230 nan 0.000 0.447 142 G N 4.565 113.287 108.800 -0.131 0.000 3.284 142 G HA2 0.388 4.348 3.960 0.000 0.000 0.251 142 G HA3 0.388 4.348 3.960 0.000 0.000 0.251 142 G C -0.250 174.609 174.900 -0.068 0.000 0.913 142 G CA -0.052 44.998 45.100 -0.084 0.000 1.947 142 G HN 0.484 nan 8.290 nan 0.000 0.635 143 L N -2.992 118.192 121.223 -0.065 0.000 2.506 143 L HA 0.689 5.030 4.340 0.000 0.000 0.257 143 L C -3.068 173.806 176.870 0.007 0.000 0.964 143 L CA -2.570 52.251 54.840 -0.031 0.000 0.836 143 L CB 1.871 43.896 42.059 -0.057 0.000 1.384 143 L HN -0.220 nan 8.230 nan 0.000 0.410 144 P HA 0.250 nan 4.420 nan 0.000 0.267 144 P C -0.968 176.420 177.300 0.147 0.000 1.205 144 P CA 0.088 63.221 63.100 0.055 0.000 0.765 144 P CB 1.108 32.797 31.700 -0.019 0.000 0.828 145 S N 1.044 116.823 115.700 0.132 0.000 2.569 145 S HA 0.809 5.279 4.470 0.000 0.000 0.280 145 S C -0.815 173.725 174.600 -0.099 0.000 1.111 145 S CA -0.650 57.599 58.200 0.081 0.000 0.887 145 S CB 1.610 64.828 63.200 0.030 0.000 1.095 145 S HN 0.264 nan 8.310 nan 0.000 0.476 146 T N 1.884 116.242 114.554 -0.328 0.000 2.909 146 T HA 0.657 5.007 4.350 0.000 0.000 0.299 146 T C -1.661 172.622 174.700 -0.694 0.000 1.073 146 T CA -0.406 61.514 62.100 -0.299 0.000 0.999 146 T CB 0.697 69.597 68.868 0.053 0.000 1.098 146 T HN 0.517 nan 8.240 nan 0.000 0.477 147 F N 1.965 122.076 119.950 0.268 0.000 2.477 147 F HA 0.586 5.113 4.527 0.000 0.000 0.335 147 F C 0.198 176.159 175.800 0.269 0.000 1.130 147 F CA -1.158 57.012 58.000 0.283 0.000 0.948 147 F CB 1.468 40.708 39.000 0.399 0.000 1.154 147 F HN 0.333 nan 8.300 nan 0.000 0.439 148 V N 0.519 120.582 119.914 0.248 0.000 2.483 148 V HA 0.555 4.675 4.120 0.000 0.000 0.295 148 V C -1.316 174.877 176.094 0.166 0.000 1.035 148 V CA -1.050 61.356 62.300 0.177 0.000 0.896 148 V CB 1.368 33.192 31.823 0.001 0.000 0.986 148 V HN 0.676 nan 8.190 nan 0.000 0.447 149 Y N 2.919 123.180 120.300 -0.064 0.000 2.356 149 Y HA 0.719 5.270 4.550 0.000 0.000 0.334 149 Y C 0.789 176.693 175.900 0.007 0.000 0.958 149 Y CA -0.554 57.504 58.100 -0.070 0.000 1.196 149 Y CB 1.738 39.981 38.460 -0.361 0.000 1.137 149 Y HN 1.004 nan 8.280 nan 0.000 0.485 150 A N 2.988 125.927 122.820 0.197 0.000 2.409 150 A HA 0.541 4.862 4.320 0.000 0.000 0.262 150 A C 0.805 178.576 177.584 0.312 0.000 1.113 150 A CA 0.178 52.353 52.037 0.231 0.000 0.790 150 A CB -0.036 19.118 19.000 0.256 0.000 1.046 150 A HN 0.868 nan 8.150 nan 0.000 0.496 151 G N 0.861 109.782 108.800 0.202 0.000 2.588 151 G HA2 0.458 4.418 3.960 0.000 0.000 0.278 151 G HA3 0.458 4.418 3.960 0.000 0.000 0.278 151 G C 0.101 174.854 174.900 -0.244 0.000 1.307 151 G CA -0.871 44.146 45.100 -0.138 0.000 1.016 151 G HN 0.770 nan 8.290 nan 0.000 0.503 152 I N 0.349 120.492 120.570 -0.711 0.000 2.556 152 I HA 0.018 4.189 4.170 0.000 0.000 0.284 152 I C -0.315 175.716 176.117 -0.143 0.000 1.114 152 I CA -0.442 60.484 61.300 -0.624 0.000 1.418 152 I CB 0.372 37.620 38.000 -1.254 0.000 1.394 152 I HN 0.209 nan 8.210 nan 0.000 0.552 153 Y N 5.712 125.844 120.300 -0.280 0.000 2.442 153 Y HA 0.026 4.576 4.550 0.000 0.000 0.330 153 Y C 1.437 177.228 175.900 -0.182 0.000 1.129 153 Y CA -0.581 57.414 58.100 -0.176 0.000 1.365 153 Y CB -0.194 38.159 38.460 -0.178 0.000 1.233 153 Y HN 0.529 nan 8.280 nan 0.000 0.529 154 N N 2.187 120.892 118.700 0.008 0.000 2.104 154 N HA -0.203 4.537 4.740 0.000 0.000 0.190 154 N C 1.227 176.434 175.510 -0.506 0.000 1.024 154 N CA 1.449 54.347 53.050 -0.254 0.000 0.853 154 N CB -0.246 37.912 38.487 -0.548 0.000 1.008 154 N HN 0.647 nan 8.380 nan 0.000 0.424 155 N N 0.667 119.103 118.700 -0.440 0.000 2.421 155 N HA -0.005 4.735 4.740 0.000 0.000 0.201 155 N C 0.297 175.852 175.510 0.074 0.000 1.198 155 N CA 0.112 53.067 53.050 -0.158 0.000 0.838 155 N CB -0.313 38.188 38.487 0.024 0.000 1.011 155 N HN 0.040 nan 8.380 nan 0.000 0.463 156 N N 0.260 118.889 118.700 -0.119 0.000 2.331 156 N HA -0.013 4.728 4.740 0.000 0.000 0.180 156 N C -0.396 175.095 175.510 -0.031 0.000 1.019 156 N CA 0.292 53.232 53.050 -0.182 0.000 0.881 156 N CB -0.235 37.787 38.487 -0.775 0.000 0.972 156 N HN 0.191 nan 8.380 nan 0.000 0.435 157 F N 0.651 120.670 119.950 0.115 0.000 2.529 157 F HA 0.170 4.697 4.527 0.000 0.000 0.365 157 F C 1.269 177.340 175.800 0.452 0.000 1.102 157 F CA 0.306 58.424 58.000 0.196 0.000 1.271 157 F CB 0.674 39.687 39.000 0.021 0.000 1.120 157 F HN -0.282 nan 8.300 nan 0.000 0.579 158 T N 0.302 115.223 114.554 0.613 0.000 2.840 158 T HA 0.322 4.672 4.350 0.000 0.000 0.317 158 T C 0.307 175.231 174.700 0.373 0.000 1.401 158 T CA -0.149 62.245 62.100 0.491 0.000 1.028 158 T CB 1.125 70.149 68.868 0.261 0.000 1.317 158 T HN 0.554 nan 8.240 nan 0.000 0.495 159 S N 2.492 118.374 115.700 0.303 0.000 2.575 159 S HA 0.337 4.807 4.470 0.000 0.000 0.215 159 S C 0.810 175.470 174.600 0.100 0.000 0.966 159 S CA -0.393 57.968 58.200 0.267 0.000 0.911 159 S CB -0.557 62.873 63.200 0.383 0.000 0.780 159 S HN 0.605 nan 8.310 nan 0.000 0.514 160 L N 2.548 123.740 121.223 -0.052 0.000 2.467 160 L HA 0.257 4.597 4.340 0.000 0.000 0.270 160 L C -1.686 175.045 176.870 -0.232 0.000 1.205 160 L CA -1.761 52.907 54.840 -0.286 0.000 0.828 160 L CB 0.140 41.725 42.059 -0.788 0.000 1.101 160 L HN 0.054 nan 8.230 nan 0.000 0.479 161 P HA -0.006 nan 4.420 nan 0.000 0.249 161 P C -1.010 176.455 177.300 0.275 0.000 1.686 161 P CA 0.087 63.228 63.100 0.069 0.000 0.873 161 P CB -0.298 31.454 31.700 0.087 0.000 1.828 162 Y N 0.696 121.091 120.300 0.157 0.000 2.320 162 Y HA 0.389 4.939 4.550 0.000 0.000 0.324 162 Y C -1.627 174.384 175.900 0.186 0.000 1.190 162 Y CA -3.889 54.319 58.100 0.178 0.000 1.215 162 Y CB -0.607 37.973 38.460 0.200 0.000 1.221 162 Y HN 0.059 nan 8.280 nan 0.000 0.486 163 P HA 0.043 nan 4.420 nan 0.000 0.269 163 P C 0.531 177.938 177.300 0.178 0.000 1.209 163 P CA 0.118 63.337 63.100 0.198 0.000 0.776 163 P CB 0.659 32.413 31.700 0.091 0.000 0.876 164 L N 1.652 122.899 121.223 0.040 0.000 4.252 164 L HA -0.271 4.069 4.340 0.000 0.000 0.370 164 L C 0.224 176.997 176.870 -0.161 0.000 0.743 164 L CA 2.051 56.795 54.840 -0.160 0.000 2.767 164 L CB -1.682 40.146 42.059 -0.385 0.000 0.809 164 L HN 0.393 nan 8.230 nan 0.000 0.696 165 F N 0.952 121.094 119.950 0.320 0.000 2.893 165 F HA 0.462 4.990 4.527 0.000 0.000 0.340 165 F C 0.893 176.793 175.800 0.167 0.000 1.300 165 F CA -0.135 57.904 58.000 0.064 0.000 1.227 165 F CB 0.152 38.920 39.000 -0.387 0.000 1.044 165 F HN 0.187 nan 8.300 nan 0.000 0.512 166 Q N 1.598 121.638 119.800 0.400 0.000 2.303 166 Q HA 0.333 4.673 4.340 0.000 0.000 0.257 166 Q C -0.290 175.888 176.000 0.295 0.000 0.941 166 Q CA -0.581 55.418 55.803 0.327 0.000 0.931 166 Q CB 0.973 29.852 28.738 0.235 0.000 1.215 166 Q HN 0.126 nan 8.270 nan 0.000 0.437 167 M N 4.091 123.817 119.600 0.210 0.000 2.664 167 M HA 0.160 4.640 4.480 0.000 0.000 0.332 167 M C -0.478 175.985 176.300 0.272 0.000 1.354 167 M CA 0.075 55.402 55.300 0.044 0.000 1.399 167 M CB 0.258 32.660 32.600 -0.330 0.000 1.224 167 M HN 0.669 nan 8.290 nan 0.000 0.479 168 E N 2.726 123.052 120.200 0.209 0.000 2.324 168 E HA 0.114 4.464 4.350 0.000 0.000 0.271 168 E C -1.048 175.622 176.600 0.117 0.000 1.028 168 E CA -0.465 56.015 56.400 0.134 0.000 0.890 168 E CB 0.877 30.553 29.700 -0.040 0.000 1.004 168 E HN 0.461 nan 8.360 nan 0.000 0.431 169 L N 5.882 127.100 121.223 -0.009 0.000 2.319 169 L HA 0.211 4.551 4.340 0.000 0.000 0.280 169 L C -0.622 176.106 176.870 -0.238 0.000 1.099 169 L CA -0.026 54.574 54.840 -0.400 0.000 0.828 169 L CB 0.788 42.639 42.059 -0.348 0.000 1.150 169 L HN 0.615 nan 8.230 nan 0.000 0.442 170 M N 6.143 125.578 119.600 -0.274 0.000 2.368 170 M HA 0.393 4.873 4.480 0.000 0.000 0.311 170 M C -1.326 174.897 176.300 -0.129 0.000 1.168 170 M CA -2.546 52.668 55.300 -0.143 0.000 1.044 170 M CB -0.036 32.504 32.600 -0.100 0.000 1.506 170 M HN 0.310 nan 8.290 nan 0.000 0.475 171 P HA -0.178 nan 4.420 nan 0.000 0.217 171 P C 0.421 177.688 177.300 -0.055 0.000 1.148 171 P CA 1.421 64.490 63.100 -0.052 0.000 0.828 171 P CB 0.007 31.689 31.700 -0.030 0.000 0.783 172 D N -2.241 118.122 120.400 -0.063 0.000 2.328 172 D HA 0.092 4.732 4.640 0.000 0.000 0.226 172 D C 1.372 177.626 176.300 -0.076 0.000 1.066 172 D CA 0.546 54.514 54.000 -0.054 0.000 0.861 172 D CB -0.833 39.944 40.800 -0.038 0.000 0.912 172 D HN 0.238 nan 8.370 nan 0.000 0.521 173 G N 0.177 108.897 108.800 -0.133 0.000 2.175 173 G HA2 -0.274 3.686 3.960 0.000 0.000 0.244 173 G HA3 -0.274 3.686 3.960 0.000 0.000 0.244 173 G C 0.525 175.254 174.900 -0.285 0.000 0.982 173 G CA 0.532 45.521 45.100 -0.184 0.000 0.641 173 G HN 0.786 nan 8.290 nan 0.000 0.527 174 T N -1.451 112.963 114.554 -0.232 0.000 2.847 174 T HA 0.732 5.082 4.350 0.000 0.000 0.279 174 T C -0.131 174.374 174.700 -0.326 0.000 0.984 174 T CA -0.567 61.427 62.100 -0.178 0.000 0.988 174 T CB 1.847 70.681 68.868 -0.055 0.000 1.040 174 T HN 0.334 nan 8.240 nan 0.000 0.528 175 F N 0.046 119.950 119.950 -0.078 0.000 2.522 175 F HA 0.583 5.110 4.527 0.000 0.000 0.324 175 F C 0.575 176.356 175.800 -0.032 0.000 1.077 175 F CA -0.840 57.103 58.000 -0.096 0.000 0.944 175 F CB 2.230 41.128 39.000 -0.171 0.000 1.175 175 F HN 0.660 nan 8.300 nan 0.000 0.468 176 E N 1.398 121.723 120.200 0.208 0.000 2.292 176 E HA 0.178 4.528 4.350 0.000 0.000 0.272 176 E C -1.980 174.774 176.600 0.257 0.000 0.881 176 E CA -0.846 55.685 56.400 0.218 0.000 0.754 176 E CB 2.576 32.429 29.700 0.256 0.000 1.201 176 E HN 0.519 nan 8.360 nan 0.000 0.425 177 W N 4.273 125.657 121.300 0.141 0.000 2.411 177 W HA 0.339 4.999 4.660 0.000 0.000 0.317 177 W C -1.394 175.288 176.519 0.272 0.000 1.030 177 W CA -0.731 56.718 57.345 0.174 0.000 1.239 177 W CB 0.492 30.069 29.460 0.196 0.000 1.304 177 W HN 0.514 nan 8.180 nan 0.000 0.437 178 H N 4.587 123.635 119.070 -0.038 0.000 2.488 178 H HA 0.819 5.375 4.556 0.000 0.000 0.322 178 H C -0.154 174.935 175.328 -0.399 0.000 1.078 178 H CA -0.530 55.306 56.048 -0.354 0.000 1.260 178 H CB 1.245 30.911 29.762 -0.160 0.000 1.425 178 H HN 0.498 nan 8.280 nan 0.000 0.471 179 A N 3.926 126.454 122.820 -0.486 0.000 2.599 179 A HA 0.511 4.831 4.320 0.000 0.000 0.290 179 A C -2.328 175.069 177.584 -0.312 0.000 1.101 179 A CA -1.468 50.377 52.037 -0.320 0.000 0.674 179 A CB 1.139 20.018 19.000 -0.201 0.000 1.277 179 A HN 0.424 nan 8.150 nan 0.000 0.419 180 P HA 0.127 nan 4.420 nan 0.000 0.231 180 P C -0.038 177.147 177.300 -0.191 0.000 1.168 180 P CA 0.390 63.299 63.100 -0.319 0.000 0.779 180 P CB -0.100 31.380 31.700 -0.368 0.000 0.844 181 F N 1.068 121.043 119.950 0.042 0.000 2.602 181 F HA -0.031 4.496 4.527 0.000 0.000 0.367 181 F C 1.449 177.311 175.800 0.103 0.000 1.126 181 F CA -0.224 57.819 58.000 0.072 0.000 1.321 181 F CB -0.506 38.492 39.000 -0.003 0.000 1.094 181 F HN -0.076 nan 8.300 nan 0.000 0.594 182 D N 4.212 124.777 120.400 0.275 0.000 2.455 182 D HA -0.001 4.639 4.640 0.000 0.000 0.241 182 D C -1.701 174.682 176.300 0.138 0.000 1.138 182 D CA -1.136 52.971 54.000 0.179 0.000 0.877 182 D CB 1.454 42.334 40.800 0.133 0.000 1.187 182 D HN 0.201 nan 8.370 nan 0.000 0.451 183 P HA -0.091 nan 4.420 nan 0.000 0.218 183 P C 0.261 177.547 177.300 -0.025 0.000 1.148 183 P CA 1.076 64.207 63.100 0.052 0.000 0.822 183 P CB 0.317 32.131 31.700 0.190 0.000 0.784 184 D N -1.807 118.612 120.400 0.031 0.000 2.398 184 D HA 0.138 4.778 4.640 0.000 0.000 0.210 184 D C 0.703 177.028 176.300 0.041 0.000 1.094 184 D CA 0.073 54.091 54.000 0.031 0.000 0.839 184 D CB 0.523 41.348 40.800 0.042 0.000 0.963 184 D HN 0.229 nan 8.370 nan 0.000 0.506 185 I N 2.891 123.493 120.570 0.053 0.000 2.396 185 I HA 0.132 4.302 4.170 0.000 0.000 0.289 185 I C -2.245 173.902 176.117 0.050 0.000 1.056 185 I CA -1.750 59.589 61.300 0.064 0.000 1.365 185 I CB 0.966 39.024 38.000 0.096 0.000 1.407 185 I HN -0.416 nan 8.210 nan 0.000 0.509 186 P HA 0.190 nan 4.420 nan 0.000 0.268 186 P C -0.842 176.452 177.300 -0.011 0.000 1.204 186 P CA 0.090 63.220 63.100 0.050 0.000 0.768 186 P CB 0.576 32.308 31.700 0.054 0.000 0.842 187 L N 5.371 126.562 121.223 -0.053 0.000 2.330 187 L HA 0.575 4.915 4.340 0.000 0.000 0.271 187 L C -2.227 174.328 176.870 -0.525 0.000 1.013 187 L CA -2.478 52.133 54.840 -0.381 0.000 0.816 187 L CB 2.388 44.054 42.059 -0.656 0.000 1.287 187 L HN 0.210 nan 8.230 nan 0.000 0.435 188 P HA 0.170 nan 4.420 nan 0.000 0.293 188 P C -1.626 175.158 177.300 -0.861 0.000 1.300 188 P CA -0.379 62.365 63.100 -0.594 0.000 0.792 188 P CB 0.622 32.025 31.700 -0.494 0.000 0.925 189 W N 3.659 124.828 121.300 -0.219 0.000 2.671 189 W HA 0.672 5.332 4.660 0.000 0.000 0.360 189 W C -0.483 176.002 176.519 -0.056 0.000 1.128 189 W CA -0.679 56.568 57.345 -0.163 0.000 1.184 189 W CB 1.327 30.731 29.460 -0.094 0.000 1.415 189 W HN 0.154 nan 8.180 nan 0.000 0.604 190 L N 1.863 123.241 121.223 0.257 0.000 2.588 190 L HA 0.315 4.655 4.340 0.000 0.000 0.263 190 L C -1.258 175.696 176.870 0.140 0.000 0.935 190 L CA -0.422 54.554 54.840 0.227 0.000 0.891 190 L CB 1.742 43.907 42.059 0.176 0.000 1.318 190 L HN 0.362 nan 8.230 nan 0.000 0.409 191 D N 3.932 124.412 120.400 0.133 0.000 2.453 191 D HA 0.350 4.990 4.640 0.000 0.000 0.223 191 D C 0.959 177.248 176.300 -0.019 0.000 1.183 191 D CA 0.659 54.675 54.000 0.028 0.000 0.933 191 D CB 1.748 42.590 40.800 0.070 0.000 1.038 191 D HN 0.785 nan 8.370 nan 0.000 0.513 192 A N 4.482 127.174 122.820 -0.214 0.000 1.865 192 A HA -0.218 4.103 4.320 0.000 0.000 0.217 192 A C 1.904 179.370 177.584 -0.196 0.000 1.191 192 A CA 1.307 53.116 52.037 -0.379 0.000 0.623 192 A CB -0.276 18.090 19.000 -1.058 0.000 0.826 192 A HN 0.651 nan 8.150 nan 0.000 0.444 193 E N -1.563 118.565 120.200 -0.120 0.000 2.085 193 E HA -0.232 4.118 4.350 0.000 0.000 0.194 193 E C 2.071 178.681 176.600 0.016 0.000 0.994 193 E CA 1.310 57.688 56.400 -0.037 0.000 0.801 193 E CB -0.336 29.379 29.700 0.025 0.000 0.743 193 E HN 0.831 nan 8.360 nan 0.000 0.453 194 H N 0.345 119.397 119.070 -0.030 0.000 2.465 194 H HA -0.012 4.544 4.556 0.000 0.000 0.289 194 H C 0.792 176.123 175.328 0.004 0.000 1.022 194 H CA 1.002 57.053 56.048 0.005 0.000 1.340 194 H CB 0.596 30.394 29.762 0.060 0.000 1.437 194 H HN 0.075 nan 8.280 nan 0.000 0.539 195 D N -0.226 120.257 120.400 0.138 0.000 2.423 195 D HA 0.028 4.668 4.640 0.000 0.000 0.208 195 D C 2.226 178.531 176.300 0.008 0.000 1.068 195 D CA 0.077 54.138 54.000 0.100 0.000 0.860 195 D CB 0.626 41.477 40.800 0.086 0.000 0.992 195 D HN 0.153 nan 8.370 nan 0.000 0.504 196 V N 1.395 121.277 119.914 -0.054 0.000 2.270 196 V HA -0.138 3.982 4.120 0.000 0.000 0.245 196 V C 2.594 178.523 176.094 -0.276 0.000 1.043 196 V CA 2.274 64.495 62.300 -0.131 0.000 1.014 196 V CB -0.906 30.807 31.823 -0.183 0.000 0.645 196 V HN 0.232 nan 8.190 nan 0.000 0.447 197 G N 0.541 109.156 108.800 -0.308 0.000 2.514 197 G HA2 -0.231 3.730 3.960 0.000 0.000 0.217 197 G HA3 -0.231 3.730 3.960 0.000 0.000 0.217 197 G C -0.227 174.425 174.900 -0.414 0.000 1.198 197 G CA 1.331 46.219 45.100 -0.353 0.000 0.780 197 G HN 0.494 nan 8.290 nan 0.000 0.565 198 P HA -0.045 nan 4.420 nan 0.000 0.215 198 P C 2.209 179.220 177.300 -0.481 0.000 1.153 198 P CA 2.046 64.657 63.100 -0.814 0.000 0.853 198 P CB -0.148 30.398 31.700 -1.923 0.000 0.788 199 A N -0.700 121.936 122.820 -0.306 0.000 1.877 199 A HA -0.160 4.160 4.320 0.000 0.000 0.216 199 A C 2.209 179.643 177.584 -0.249 0.000 1.186 199 A CA 1.409 53.398 52.037 -0.081 0.000 0.620 199 A CB -1.646 17.415 19.000 0.102 0.000 0.822 199 A HN 0.097 nan 8.150 nan 0.000 0.443 200 L N -0.606 120.397 121.223 -0.366 0.000 2.046 200 L HA -0.181 4.159 4.340 0.000 0.000 0.208 200 L C 2.570 179.181 176.870 -0.433 0.000 1.077 200 L CA 1.031 55.550 54.840 -0.535 0.000 0.747 200 L CB -0.551 41.109 42.059 -0.665 0.000 0.896 200 L HN 0.376 nan 8.230 nan 0.000 0.432 201 L N -0.608 120.478 121.223 -0.229 0.000 2.083 201 L HA -0.245 4.095 4.340 0.000 0.000 0.209 201 L C 2.674 179.550 176.870 0.009 0.000 1.083 201 L CA 1.054 55.875 54.840 -0.032 0.000 0.752 201 L CB -0.363 41.660 42.059 -0.060 0.000 0.899 201 L HN 0.322 nan 8.230 nan 0.000 0.433 202 Q N 0.518 120.285 119.800 -0.055 0.000 2.119 202 Q HA -0.144 4.196 4.340 0.000 0.000 0.201 202 Q C 2.016 178.040 176.000 0.039 0.000 0.972 202 Q CA 1.542 57.368 55.803 0.038 0.000 0.847 202 Q CB -0.155 28.627 28.738 0.074 0.000 0.903 202 Q HN 0.481 nan 8.270 nan 0.000 0.433 203 I N -0.627 119.836 120.570 -0.179 0.000 2.179 203 I HA -0.258 3.912 4.170 0.000 0.000 0.242 203 I C 1.718 177.837 176.117 0.004 0.000 1.088 203 I CA 1.185 62.307 61.300 -0.297 0.000 1.357 203 I CB -0.340 37.225 38.000 -0.725 0.000 1.051 203 I HN 0.188 nan 8.210 nan 0.000 0.409 204 F N 1.077 121.001 119.950 -0.044 0.000 2.171 204 F HA -0.203 4.324 4.527 0.000 0.000 0.300 204 F C 2.576 178.479 175.800 0.171 0.000 1.090 204 F CA 1.077 59.106 58.000 0.048 0.000 1.293 204 F CB -0.242 38.730 39.000 -0.047 0.000 1.013 204 F HN -0.081 nan 8.300 nan 0.000 0.486 205 K N 0.117 120.712 120.400 0.325 0.000 2.057 205 K HA -0.173 4.147 4.320 0.000 0.000 0.207 205 K C 1.537 178.284 176.600 0.244 0.000 1.049 205 K CA 1.611 58.047 56.287 0.249 0.000 0.931 205 K CB -0.252 32.361 32.500 0.188 0.000 0.714 205 K HN 0.120 nan 8.250 nan 0.000 0.440 206 D N -0.265 120.311 120.400 0.293 0.000 2.144 206 D HA -0.044 4.596 4.640 0.000 0.000 0.199 206 D C 0.935 177.386 176.300 0.251 0.000 0.984 206 D CA 1.428 55.602 54.000 0.290 0.000 0.834 206 D CB -0.137 40.959 40.800 0.493 0.000 0.955 206 D HN 0.382 nan 8.370 nan 0.000 0.465 207 G N -0.490 108.533 108.800 0.371 0.000 2.619 207 G HA2 -0.134 3.826 3.960 0.000 0.000 0.686 207 G HA3 -0.134 3.826 3.960 0.000 0.000 0.686 207 G C -2.091 172.863 174.900 0.090 0.000 1.256 207 G CA -0.261 44.996 45.100 0.263 0.000 0.826 207 G HN -0.077 nan 8.290 nan 0.000 0.619 208 P HA -0.110 nan 4.420 nan 0.000 0.219 208 P C 1.500 178.704 177.300 -0.160 0.000 1.150 208 P CA 1.535 64.362 63.100 -0.455 0.000 0.814 208 P CB 0.104 31.587 31.700 -0.360 0.000 0.787 209 Q N 0.231 119.976 119.800 -0.092 0.000 2.124 209 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 209 Q C 2.420 178.349 176.000 -0.118 0.000 0.977 209 Q CA 1.460 57.219 55.803 -0.074 0.000 0.850 209 Q CB -0.343 28.361 28.738 -0.056 0.000 0.901 209 Q HN 0.284 nan 8.270 nan 0.000 0.429 210 K N -0.215 120.066 120.400 -0.200 0.000 2.103 210 K HA -0.134 4.186 4.320 0.000 0.000 0.204 210 K C 0.959 177.163 176.600 -0.660 0.000 1.052 210 K CA 1.045 57.055 56.287 -0.462 0.000 0.945 210 K CB 0.084 32.217 32.500 -0.611 0.000 0.722 210 K HN 0.231 nan 8.250 nan 0.000 0.443 211 W N 1.162 122.378 121.300 -0.141 0.000 3.127 211 W HA 0.212 4.872 4.660 0.000 0.000 0.344 211 W C 0.140 176.706 176.519 0.077 0.000 1.151 211 W CA -1.106 56.157 57.345 -0.138 0.000 1.765 211 W CB 0.143 29.612 29.460 0.015 0.000 1.085 211 W HN 0.002 nan 8.180 nan 0.000 0.596 212 N N 0.870 119.705 118.700 0.225 0.000 2.458 212 N HA 0.173 4.914 4.740 0.000 0.000 0.258 212 N C 1.228 176.938 175.510 0.334 0.000 1.219 212 N CA 1.953 55.130 53.050 0.211 0.000 0.902 212 N CB 0.804 39.344 38.487 0.088 0.000 1.076 212 N HN 0.263 nan 8.380 nan 0.000 0.455 213 G N 1.707 110.699 108.800 0.320 0.000 2.212 213 G HA2 -0.262 3.698 3.960 0.000 0.000 0.266 213 G HA3 -0.262 3.698 3.960 0.000 0.000 0.266 213 G C 0.067 175.184 174.900 0.362 0.000 0.978 213 G CA 0.347 45.649 45.100 0.337 0.000 0.632 213 G HN 0.790 nan 8.290 nan 0.000 0.537 214 H N 0.423 119.695 119.070 0.336 0.000 2.551 214 H HA 0.459 5.015 4.556 0.000 0.000 0.358 214 H C 0.560 176.127 175.328 0.398 0.000 1.151 214 H CA -0.100 56.162 56.048 0.356 0.000 1.374 214 H CB 0.695 30.763 29.762 0.511 0.000 1.473 214 H HN 0.213 nan 8.280 nan 0.000 0.574 215 R N 2.391 123.132 120.500 0.401 0.000 2.445 215 R HA 0.465 4.805 4.340 0.000 0.000 0.308 215 R C -0.564 175.935 176.300 0.332 0.000 0.961 215 R CA -0.579 55.754 56.100 0.389 0.000 0.862 215 R CB 1.380 31.748 30.300 0.113 0.000 1.144 215 R HN 0.448 nan 8.270 nan 0.000 0.447 216 I N 1.824 122.559 120.570 0.276 0.000 2.466 216 I HA 0.339 4.509 4.170 0.000 0.000 0.289 216 I C -0.142 175.927 176.117 -0.080 0.000 1.026 216 I CA -0.875 60.468 61.300 0.073 0.000 1.078 216 I CB 2.159 40.049 38.000 -0.183 0.000 1.249 216 I HN 0.618 nan 8.210 nan 0.000 0.429 217 A N 7.560 130.173 122.820 -0.345 0.000 2.302 217 A HA 0.509 4.829 4.320 0.000 0.000 0.295 217 A C -0.143 177.178 177.584 -0.438 0.000 1.235 217 A CA -0.298 51.290 52.037 -0.748 0.000 0.876 217 A CB 0.057 18.278 19.000 -1.298 0.000 1.133 217 A HN 0.747 nan 8.150 nan 0.000 0.533 218 L N 3.593 124.647 121.223 -0.282 0.000 2.387 218 L HA 0.283 4.623 4.340 0.000 0.000 0.267 218 L C 0.490 177.227 176.870 -0.223 0.000 1.197 218 L CA 0.112 54.789 54.840 -0.272 0.000 1.070 218 L CB -0.153 41.845 42.059 -0.102 0.000 1.349 218 L HN 0.774 nan 8.230 nan 0.000 0.422 219 T N -0.012 114.280 114.554 -0.437 0.000 2.993 219 T HA 0.440 4.791 4.350 0.000 0.000 0.312 219 T C -0.036 174.328 174.700 -0.559 0.000 1.115 219 T CA -0.286 61.649 62.100 -0.275 0.000 1.027 219 T CB 0.921 69.724 68.868 -0.109 0.000 1.116 219 T HN 0.228 nan 8.240 nan 0.000 0.464 220 F N 1.920 121.690 119.950 -0.300 0.000 2.706 220 F HA 0.511 5.038 4.527 0.000 0.000 0.313 220 F C 0.959 176.271 175.800 -0.813 0.000 1.096 220 F CA -0.514 57.053 58.000 -0.723 0.000 1.219 220 F CB 0.866 39.273 39.000 -0.988 0.000 1.051 220 F HN 0.498 nan 8.300 nan 0.000 0.568 221 E N 0.380 120.468 120.200 -0.186 0.000 2.352 221 E HA 0.327 4.677 4.350 0.000 0.000 0.280 221 E C -1.193 175.461 176.600 0.090 0.000 0.930 221 E CA -0.547 55.822 56.400 -0.051 0.000 0.765 221 E CB 1.908 31.666 29.700 0.097 0.000 1.219 221 E HN 0.025 nan 8.360 nan 0.000 0.434 222 T N 1.432 116.043 114.554 0.093 0.000 2.829 222 T HA 0.752 5.103 4.350 0.000 0.000 0.280 222 T C -0.335 174.484 174.700 0.198 0.000 0.999 222 T CA -0.730 61.451 62.100 0.135 0.000 0.983 222 T CB 0.793 69.689 68.868 0.046 0.000 0.968 222 T HN 0.322 nan 8.240 nan 0.000 0.446 223 L N 2.259 123.677 121.223 0.325 0.000 2.482 223 L HA 0.534 4.874 4.340 0.000 0.000 0.263 223 L C 0.354 177.395 176.870 0.284 0.000 0.957 223 L CA -1.115 53.867 54.840 0.236 0.000 0.836 223 L CB 2.679 44.793 42.059 0.091 0.000 1.324 223 L HN 0.972 nan 8.230 nan 0.000 0.406 224 S N 1.037 116.820 115.700 0.138 0.000 2.614 224 S HA 0.381 4.851 4.470 0.000 0.000 0.265 224 S C -2.090 172.551 174.600 0.068 0.000 1.303 224 S CA -1.008 57.243 58.200 0.085 0.000 1.000 224 S CB 1.213 64.430 63.200 0.028 0.000 0.935 224 S HN 0.416 nan 8.310 nan 0.000 0.551 225 P HA -0.083 nan 4.420 nan 0.000 0.216 225 P C 1.502 178.686 177.300 -0.193 0.000 1.150 225 P CA 0.701 63.647 63.100 -0.256 0.000 0.837 225 P CB -0.108 30.753 31.700 -1.398 0.000 0.786 226 V N -0.399 119.410 119.914 -0.174 0.000 2.407 226 V HA -0.266 3.854 4.120 0.000 0.000 0.248 226 V C 2.384 178.489 176.094 0.018 0.000 1.055 226 V CA 1.820 64.110 62.300 -0.017 0.000 1.049 226 V CB -1.216 30.616 31.823 0.015 0.000 0.662 226 V HN 0.203 nan 8.190 nan 0.000 0.455 227 Q N -0.777 119.030 119.800 0.012 0.000 2.172 227 Q HA -0.114 4.227 4.340 0.000 0.000 0.200 227 Q C 2.333 178.325 176.000 -0.014 0.000 0.964 227 Q CA 1.303 57.113 55.803 0.011 0.000 0.855 227 Q CB -0.167 28.584 28.738 0.023 0.000 0.918 227 Q HN 0.538 nan 8.270 nan 0.000 0.444 228 V N 0.097 119.996 119.914 -0.025 0.000 2.307 228 V HA -0.303 3.817 4.120 0.000 0.000 0.245 228 V C 2.253 178.321 176.094 -0.043 0.000 1.045 228 V CA 1.504 63.734 62.300 -0.118 0.000 1.024 228 V CB -0.431 31.282 31.823 -0.183 0.000 0.651 228 V HN 0.507 nan 8.190 nan 0.000 0.449 229 C N 0.217 119.523 119.300 0.010 0.000 2.422 229 C HA -0.045 4.415 4.460 0.000 0.000 0.279 229 C C 3.047 178.059 174.990 0.036 0.000 1.305 229 C CA 0.653 59.675 59.018 0.007 0.000 1.757 229 C CB -1.340 26.467 27.740 0.113 0.000 1.962 229 C HN 0.630 nan 8.230 nan 0.000 0.499 230 A N 0.412 123.251 122.820 0.031 0.000 1.969 230 A HA 0.131 4.451 4.320 0.000 0.000 0.218 230 A C 2.332 179.917 177.584 0.002 0.000 1.169 230 A CA 1.840 53.889 52.037 0.021 0.000 0.635 230 A CB -0.665 18.345 19.000 0.016 0.000 0.810 230 A HN 0.552 nan 8.150 nan 0.000 0.445 231 A N -1.104 121.709 122.820 -0.011 0.000 1.898 231 A HA 0.051 4.371 4.320 0.000 0.000 0.216 231 A C 1.910 179.428 177.584 -0.110 0.000 1.181 231 A CA 1.369 53.365 52.037 -0.069 0.000 0.620 231 A CB -0.697 18.237 19.000 -0.110 0.000 0.819 231 A HN 0.428 nan 8.150 nan 0.000 0.442 232 F N 0.234 120.022 119.950 -0.270 0.000 2.171 232 F HA -0.136 4.391 4.527 0.000 0.000 0.300 232 F C 2.981 178.652 175.800 -0.215 0.000 1.090 232 F CA 1.538 59.336 58.000 -0.337 0.000 1.293 232 F CB -0.450 38.238 39.000 -0.520 0.000 1.013 232 F HN 0.272 nan 8.300 nan 0.000 0.486 233 S N 0.028 115.755 115.700 0.044 0.000 2.356 233 S HA -0.185 4.285 4.470 0.000 0.000 0.223 233 S C 2.288 176.889 174.600 0.002 0.000 1.032 233 S CA 1.306 59.524 58.200 0.030 0.000 1.005 233 S CB -0.157 63.066 63.200 0.037 0.000 0.867 233 S HN 0.315 nan 8.310 nan 0.000 0.449 234 R N 0.535 121.022 120.500 -0.022 0.000 2.092 234 R HA 0.041 4.381 4.340 0.000 0.000 0.231 234 R C 2.651 178.920 176.300 -0.053 0.000 1.119 234 R CA 1.200 57.281 56.100 -0.033 0.000 0.970 234 R CB -0.569 29.705 30.300 -0.043 0.000 0.864 234 R HN 0.510 nan 8.270 nan 0.000 0.440 235 A N 1.056 123.816 122.820 -0.100 0.000 1.898 235 A HA -0.074 4.246 4.320 0.000 0.000 0.216 235 A C 1.970 179.517 177.584 -0.062 0.000 1.181 235 A CA 1.122 53.082 52.037 -0.128 0.000 0.620 235 A CB -0.243 18.598 19.000 -0.266 0.000 0.819 235 A HN 0.186 nan 8.150 nan 0.000 0.442 236 L N -1.304 119.901 121.223 -0.029 0.000 2.607 236 L HA 0.119 4.459 4.340 0.000 0.000 0.228 236 L C -0.153 176.768 176.870 0.086 0.000 1.123 236 L CA -0.146 54.732 54.840 0.063 0.000 0.890 236 L CB -0.280 41.826 42.059 0.078 0.000 1.103 236 L HN 0.343 nan 8.230 nan 0.000 0.468 237 N N 2.133 120.862 118.700 0.048 0.000 2.738 237 N HA -0.176 4.564 4.740 0.000 0.000 0.249 237 N C -0.285 175.269 175.510 0.072 0.000 1.047 237 N CA 0.918 53.998 53.050 0.051 0.000 0.707 237 N CB -0.682 37.834 38.487 0.049 0.000 0.937 237 N HN 0.494 nan 8.380 nan 0.000 0.545 238 R N -0.156 120.393 120.500 0.082 0.000 2.774 238 R HA 0.397 4.737 4.340 0.000 0.000 0.272 238 R C 0.063 176.417 176.300 0.090 0.000 1.000 238 R CA -0.882 55.277 56.100 0.099 0.000 0.906 238 R CB 2.201 32.601 30.300 0.167 0.000 1.227 238 R HN 0.103 nan 8.270 nan 0.000 0.468 239 R N 1.561 122.107 120.500 0.076 0.000 2.347 239 R HA 0.293 4.633 4.340 0.000 0.000 0.304 239 R C -1.135 175.228 176.300 0.106 0.000 1.072 239 R CA -0.012 56.130 56.100 0.069 0.000 0.980 239 R CB 0.606 30.932 30.300 0.044 0.000 0.986 239 R HN 0.292 nan 8.270 nan 0.000 0.448 240 V N 4.269 124.241 119.914 0.096 0.000 2.524 240 V HA 0.315 4.435 4.120 0.000 0.000 0.297 240 V C -0.371 175.783 176.094 0.100 0.000 1.035 240 V CA -0.758 61.605 62.300 0.106 0.000 0.867 240 V CB 1.830 33.678 31.823 0.043 0.000 1.004 240 V HN 0.985 nan 8.190 nan 0.000 0.426 241 T N 1.497 116.128 114.554 0.128 0.000 2.876 241 T HA 0.663 5.013 4.350 0.000 0.000 0.289 241 T C -1.026 173.796 174.700 0.204 0.000 1.014 241 T CA -0.650 61.534 62.100 0.140 0.000 0.986 241 T CB 1.733 70.656 68.868 0.092 0.000 1.021 241 T HN 0.485 nan 8.240 nan 0.000 0.458 242 Y N 2.427 122.761 120.300 0.057 0.000 2.299 242 Y HA 0.597 5.147 4.550 0.000 0.000 0.326 242 Y C -0.956 174.908 175.900 -0.061 0.000 1.164 242 Y CA -0.543 57.564 58.100 0.013 0.000 1.234 242 Y CB 1.047 39.492 38.460 -0.026 0.000 1.219 242 Y HN 0.628 nan 8.280 nan 0.000 0.497 243 V N 6.616 126.010 119.914 -0.867 0.000 2.482 243 V HA 0.163 4.283 4.120 0.000 0.000 0.295 243 V C -0.620 174.841 176.094 -1.056 0.000 1.026 243 V CA -1.013 60.820 62.300 -0.779 0.000 0.856 243 V CB 1.379 32.721 31.823 -0.801 0.000 1.001 243 V HN 0.695 nan 8.190 nan 0.000 0.424 244 Q N 3.928 123.297 119.800 -0.717 0.000 2.296 244 Q HA 0.451 4.791 4.340 0.000 0.000 0.262 244 Q C -0.735 175.057 176.000 -0.346 0.000 0.981 244 Q CA -0.013 55.509 55.803 -0.469 0.000 0.905 244 Q CB 1.652 30.308 28.738 -0.137 0.000 1.186 244 Q HN 0.803 nan 8.270 nan 0.000 0.399 245 V N 2.524 122.256 119.914 -0.304 0.000 2.680 245 V HA 0.447 4.567 4.120 0.000 0.000 0.309 245 V C -2.375 173.617 176.094 -0.169 0.000 1.052 245 V CA -1.995 60.173 62.300 -0.220 0.000 0.908 245 V CB 1.564 33.270 31.823 -0.196 0.000 1.001 245 V HN 0.531 nan 8.190 nan 0.000 0.431 246 P HA -0.003 nan 4.420 nan 0.000 0.216 246 P C 0.075 177.305 177.300 -0.117 0.000 1.153 246 P CA 1.444 64.477 63.100 -0.111 0.000 0.848 246 P CB 0.188 31.834 31.700 -0.089 0.000 0.787 247 K N -0.775 119.559 120.400 -0.111 0.000 2.259 247 K HA 0.410 4.730 4.320 0.000 0.000 0.249 247 K C -0.802 175.727 176.600 -0.118 0.000 0.942 247 K CA -1.093 55.128 56.287 -0.110 0.000 0.816 247 K CB 2.372 34.822 32.500 -0.084 0.000 1.155 247 K HN -0.331 nan 8.250 nan 0.000 0.428 248 V N 2.541 122.374 119.914 -0.136 0.000 2.585 248 V HA -0.037 4.083 4.120 0.000 0.000 0.296 248 V C 0.248 176.295 176.094 -0.078 0.000 1.035 248 V CA 0.123 62.344 62.300 -0.131 0.000 1.084 248 V CB 0.301 32.021 31.823 -0.172 0.000 0.953 248 V HN 0.679 nan 8.190 nan 0.000 0.483 249 E N 5.134 125.312 120.200 -0.037 0.000 2.166 249 E HA 0.282 4.632 4.350 0.000 0.000 0.279 249 E C -0.602 176.003 176.600 0.007 0.000 1.095 249 E CA 0.019 56.418 56.400 -0.002 0.000 0.888 249 E CB 0.587 30.308 29.700 0.034 0.000 1.041 249 E HN 0.527 nan 8.360 nan 0.000 0.414 250 I N 4.260 124.828 120.570 -0.003 0.000 2.310 250 I HA 0.085 4.256 4.170 0.000 0.000 0.287 250 I C 0.801 176.941 176.117 0.039 0.000 1.073 250 I CA -0.205 61.102 61.300 0.011 0.000 1.216 250 I CB 0.592 38.577 38.000 -0.025 0.000 1.415 250 I HN 0.371 nan 8.210 nan 0.000 0.480 251 K N 4.344 124.788 120.400 0.073 0.000 2.367 251 K HA 0.170 4.491 4.320 0.000 0.000 0.194 251 K C 0.179 176.837 176.600 0.097 0.000 1.027 251 K CA 0.241 56.575 56.287 0.078 0.000 1.075 251 K CB 0.515 33.066 32.500 0.085 0.000 0.845 251 K HN 0.549 nan 8.250 nan 0.000 0.529 252 V N -2.017 117.966 119.914 0.116 0.000 3.102 252 V HA 0.433 4.554 4.120 0.000 0.000 0.312 252 V C -0.875 175.271 176.094 0.086 0.000 1.135 252 V CA -1.547 60.825 62.300 0.120 0.000 1.022 252 V CB 1.619 33.554 31.823 0.187 0.000 1.056 252 V HN -0.098 nan 8.190 nan 0.000 0.436 253 N N 2.044 120.786 118.700 0.071 0.000 2.508 253 N HA 0.649 5.389 4.740 0.000 0.000 0.264 253 N C -0.355 175.190 175.510 0.058 0.000 1.216 253 N CA 0.077 53.158 53.050 0.053 0.000 0.943 253 N CB 0.839 39.351 38.487 0.042 0.000 1.113 253 N HN 0.949 nan 8.380 nan 0.000 0.447 254 I N -2.109 118.499 120.570 0.063 0.000 2.994 254 I HA 0.615 4.785 4.170 0.000 0.000 0.306 254 I C -2.504 173.661 176.117 0.081 0.000 1.195 254 I CA -2.137 59.223 61.300 0.100 0.000 1.001 254 I CB 2.091 40.209 38.000 0.198 0.000 1.244 254 I HN 0.257 nan 8.210 nan 0.000 0.437 255 P HA 0.034 nan 4.420 nan 0.000 0.272 255 P C 0.750 178.094 177.300 0.074 0.000 1.223 255 P CA -0.278 62.860 63.100 0.063 0.000 0.784 255 P CB 2.073 33.800 31.700 0.046 0.000 0.923 256 V N 2.855 122.794 119.914 0.042 0.000 2.392 256 V HA -0.181 3.939 4.120 0.000 0.000 0.249 256 V C 2.335 178.449 176.094 0.033 0.000 1.059 256 V CA 2.810 65.126 62.300 0.026 0.000 1.051 256 V CB -1.330 30.501 31.823 0.013 0.000 0.658 256 V HN 0.839 nan 8.190 nan 0.000 0.455 257 G N -2.013 106.817 108.800 0.050 0.000 2.442 257 G HA2 -0.331 3.629 3.960 0.000 0.000 0.219 257 G HA3 -0.331 3.629 3.960 0.000 0.000 0.219 257 G C 1.579 176.542 174.900 0.105 0.000 1.141 257 G CA 1.229 46.363 45.100 0.056 0.000 0.763 257 G HN 0.662 nan 8.290 nan 0.000 0.554 258 Y N 0.724 121.005 120.300 -0.032 0.000 2.263 258 Y HA 0.000 4.551 4.550 0.000 0.000 0.292 258 Y C 3.022 178.896 175.900 -0.044 0.000 1.130 258 Y CA 1.187 59.265 58.100 -0.036 0.000 1.179 258 Y CB 0.044 38.488 38.460 -0.027 0.000 0.998 258 Y HN 0.155 nan 8.280 nan 0.000 0.532 259 R N 0.839 121.301 120.500 -0.063 0.000 2.081 259 R HA -0.194 4.147 4.340 0.000 0.000 0.235 259 R C 1.782 177.996 176.300 -0.144 0.000 1.131 259 R CA 2.147 58.156 56.100 -0.151 0.000 0.960 259 R CB -0.212 30.046 30.300 -0.071 0.000 0.856 259 R HN 0.470 nan 8.270 nan 0.000 0.436 260 E N -0.143 120.007 120.200 -0.083 0.000 2.150 260 E HA -0.243 4.108 4.350 0.000 0.000 0.193 260 E C 1.980 178.509 176.600 -0.117 0.000 0.985 260 E CA 1.081 57.433 56.400 -0.081 0.000 0.814 260 E CB -0.006 29.668 29.700 -0.044 0.000 0.752 260 E HN 0.338 nan 8.360 nan 0.000 0.466 261 Q N 1.303 121.029 119.800 -0.124 0.000 2.050 261 Q HA -0.131 4.210 4.340 0.000 0.000 0.202 261 Q C 2.016 177.868 176.000 -0.246 0.000 0.980 261 Q CA 1.351 57.049 55.803 -0.175 0.000 0.840 261 Q CB -0.165 28.538 28.738 -0.058 0.000 0.898 261 Q HN 0.277 nan 8.270 nan 0.000 0.424 262 L N 0.205 121.240 121.223 -0.313 0.000 2.093 262 L HA -0.139 4.201 4.340 0.000 0.000 0.208 262 L C 2.280 179.019 176.870 -0.219 0.000 1.085 262 L CA 1.445 56.097 54.840 -0.314 0.000 0.755 262 L CB -0.478 41.332 42.059 -0.416 0.000 0.904 262 L HN 0.328 nan 8.230 nan 0.000 0.435 263 E N 0.368 120.460 120.200 -0.180 0.000 2.150 263 E HA -0.171 4.179 4.350 0.000 0.000 0.193 263 E C 2.316 178.845 176.600 -0.118 0.000 0.985 263 E CA 1.049 57.370 56.400 -0.131 0.000 0.814 263 E CB -0.130 29.509 29.700 -0.101 0.000 0.752 263 E HN 0.505 nan 8.360 nan 0.000 0.466 264 A N 1.390 124.127 122.820 -0.138 0.000 1.930 264 A HA -0.118 4.202 4.320 0.000 0.000 0.217 264 A C 2.175 179.672 177.584 -0.146 0.000 1.175 264 A CA 0.799 52.753 52.037 -0.139 0.000 0.627 264 A CB -0.470 18.426 19.000 -0.173 0.000 0.815 264 A HN 0.112 nan 8.150 nan 0.000 0.443 265 I N -0.197 120.286 120.570 -0.145 0.000 2.226 265 I HA -0.271 3.899 4.170 0.000 0.000 0.245 265 I C 2.441 178.550 176.117 -0.014 0.000 1.100 265 I CA 1.569 62.864 61.300 -0.008 0.000 1.374 265 I CB -0.433 37.516 38.000 -0.085 0.000 1.057 265 I HN 0.453 nan 8.210 nan 0.000 0.413 266 E N 0.202 120.336 120.200 -0.110 0.000 2.085 266 E HA -0.195 4.155 4.350 0.000 0.000 0.194 266 E C 2.288 178.848 176.600 -0.066 0.000 0.994 266 E CA 1.409 57.741 56.400 -0.114 0.000 0.801 266 E CB -0.109 29.520 29.700 -0.119 0.000 0.743 266 E HN 0.316 nan 8.360 nan 0.000 0.453 267 V N 0.809 120.694 119.914 -0.049 0.000 2.283 267 V HA -0.204 3.916 4.120 0.000 0.000 0.243 267 V C 2.336 178.450 176.094 0.032 0.000 1.039 267 V CA 1.236 63.548 62.300 0.020 0.000 1.016 267 V CB -0.297 31.550 31.823 0.040 0.000 0.650 267 V HN 0.119 nan 8.190 nan 0.000 0.449 268 V N -0.591 119.226 119.914 -0.160 0.000 2.295 268 V HA -0.229 3.891 4.120 0.000 0.000 0.246 268 V C 2.085 177.807 176.094 -0.619 0.000 1.049 268 V CA 2.391 64.386 62.300 -0.507 0.000 1.024 268 V CB -0.625 30.696 31.823 -0.835 0.000 0.648 268 V HN 0.491 nan 8.190 nan 0.000 0.447 269 F N 0.073 119.930 119.950 -0.155 0.000 2.437 269 F HA 0.289 4.817 4.527 0.000 0.000 0.288 269 F C 2.310 178.056 175.800 -0.090 0.000 1.085 269 F CA 0.844 58.796 58.000 -0.080 0.000 1.430 269 F CB -1.001 38.002 39.000 0.005 0.000 1.120 269 F HN 0.137 nan 8.300 nan 0.000 0.556 270 G N 0.082 108.895 108.800 0.022 0.000 2.434 270 G HA2 -0.149 3.811 3.960 0.000 0.000 0.214 270 G HA3 -0.149 3.811 3.960 0.000 0.000 0.214 270 G C 1.490 176.360 174.900 -0.050 0.000 1.202 270 G CA 0.721 45.795 45.100 -0.044 0.000 0.788 270 G HN 0.302 nan 8.290 nan 0.000 0.539 271 E N -0.331 119.825 120.200 -0.074 0.000 2.051 271 E HA -0.036 4.314 4.350 0.000 0.000 0.189 271 E C 2.190 178.642 176.600 -0.248 0.000 0.979 271 E CA 0.870 57.169 56.400 -0.169 0.000 0.803 271 E CB -0.044 29.527 29.700 -0.216 0.000 0.761 271 E HN 0.592 nan 8.360 nan 0.000 0.451 272 H N -0.003 119.029 119.070 -0.063 0.000 2.592 272 H HA 0.211 4.767 4.556 0.000 0.000 0.265 272 H C -0.168 175.101 175.328 -0.099 0.000 0.955 272 H CA 0.123 56.142 56.048 -0.049 0.000 1.175 272 H CB 0.364 30.086 29.762 -0.066 0.000 1.433 272 H HN -0.050 nan 8.280 nan 0.000 0.537 273 K N 0.007 120.395 120.400 -0.019 0.000 3.077 273 K HA -0.191 4.129 4.320 0.000 0.000 0.264 273 K C -0.077 176.470 176.600 -0.089 0.000 1.008 273 K CA 0.138 56.434 56.287 0.014 0.000 0.740 273 K CB -1.439 31.101 32.500 0.066 0.000 1.273 273 K HN 0.401 nan 8.250 nan 0.000 0.477 274 A N 0.911 123.482 122.820 -0.415 0.000 2.366 274 A HA 0.437 4.758 4.320 0.000 0.000 0.249 274 A C -1.961 175.417 177.584 -0.342 0.000 1.084 274 A CA -1.020 50.590 52.037 -0.711 0.000 0.794 274 A CB 0.150 18.067 19.000 -1.804 0.000 1.034 274 A HN 0.016 nan 8.150 nan 0.000 0.491 275 P HA 0.135 nan 4.420 nan 0.000 0.272 275 P C 0.101 177.554 177.300 0.255 0.000 1.223 275 P CA -0.036 63.122 63.100 0.096 0.000 0.784 275 P CB 0.296 32.066 31.700 0.118 0.000 0.923 276 Y N 1.591 122.021 120.300 0.216 0.000 2.200 276 Y HA 0.042 4.592 4.550 0.000 0.000 0.290 276 Y C 0.336 176.251 175.900 0.024 0.000 1.137 276 Y CA 1.362 59.593 58.100 0.219 0.000 1.163 276 Y CB 0.034 38.326 38.460 -0.280 0.000 0.988 276 Y HN 0.125 nan 8.280 nan 0.000 0.518 277 F N 2.700 122.772 119.950 0.204 0.000 2.307 277 F HA 0.354 4.882 4.527 0.000 0.000 0.369 277 F C -1.704 174.091 175.800 -0.008 0.000 1.076 277 F CA -3.689 54.333 58.000 0.036 0.000 1.149 277 F CB 0.783 39.762 39.000 -0.036 0.000 1.410 277 F HN -0.003 nan 8.300 nan 0.000 0.481 278 P HA -0.019 nan 4.420 nan 0.000 0.241 278 P C 0.173 177.128 177.300 -0.575 0.000 1.191 278 P CA 0.446 63.439 63.100 -0.178 0.000 0.771 278 P CB 0.486 32.104 31.700 -0.135 0.000 0.929 279 L N 1.356 122.207 121.223 -0.620 0.000 2.453 279 L HA 0.117 4.457 4.340 0.000 0.000 0.272 279 L C -0.918 175.700 176.870 -0.421 0.000 1.182 279 L CA -1.089 53.283 54.840 -0.779 0.000 0.858 279 L CB -0.811 40.860 42.059 -0.647 0.000 1.120 279 L HN -0.166 nan 8.230 nan 0.000 0.474 280 P HA -0.236 nan 4.420 nan 0.000 0.216 280 P C 1.168 178.359 177.300 -0.182 0.000 1.157 280 P CA 1.498 64.498 63.100 -0.167 0.000 0.880 280 P CB 0.070 31.708 31.700 -0.103 0.000 0.791 281 E N -1.552 118.455 120.200 -0.322 0.000 2.333 281 E HA -0.120 4.230 4.350 0.000 0.000 0.198 281 E C 0.525 176.959 176.600 -0.277 0.000 1.007 281 E CA 0.486 56.676 56.400 -0.350 0.000 0.845 281 E CB -0.573 28.818 29.700 -0.516 0.000 0.766 281 E HN 0.260 nan 8.360 nan 0.000 0.507 310 G N -0.170 108.637 108.800 0.012 0.000 2.398 310 G HA2 0.408 4.369 3.960 0.000 0.000 0.246 310 G HA3 0.408 4.369 3.960 0.000 0.000 0.246 310 G C 0.965 175.873 174.900 0.012 0.000 1.289 310 G CA 0.733 45.840 45.100 0.012 0.000 0.869 310 G HN 1.262 nan 8.290 nan 0.000 0.543 311 G N 0.341 109.150 108.800 0.014 0.000 2.284 311 G HA2 -0.267 3.694 3.960 0.000 0.000 0.247 311 G HA3 -0.267 3.694 3.960 0.000 0.000 0.247 311 G C 0.551 175.461 174.900 0.015 0.000 1.012 311 G CA 0.329 45.438 45.100 0.014 0.000 0.618 311 G HN 1.322 nan 8.290 nan 0.000 0.521 312 V N 2.104 122.027 119.914 0.015 0.000 2.485 312 V HA 0.428 4.548 4.120 0.000 0.000 0.287 312 V C 0.672 176.777 176.094 0.019 0.000 1.022 312 V CA 0.672 62.981 62.300 0.016 0.000 1.067 312 V CB 0.938 32.770 31.823 0.015 0.000 0.967 312 V HN 0.345 nan 8.190 nan 0.000 0.479 313 I N 4.408 124.990 120.570 0.020 0.000 2.439 313 I HA 0.309 4.479 4.170 0.000 0.000 0.285 313 I C 0.152 176.283 176.117 0.025 0.000 1.021 313 I CA -0.106 61.208 61.300 0.023 0.000 1.091 313 I CB 1.930 39.945 38.000 0.025 0.000 1.242 313 I HN 0.479 nan 8.210 nan 0.000 0.439 314 S N 4.686 120.402 115.700 0.026 0.000 2.565 314 S HA 0.191 4.661 4.470 0.000 0.000 0.274 314 S C -0.163 174.456 174.600 0.032 0.000 1.309 314 S CA -0.425 57.791 58.200 0.027 0.000 1.043 314 S CB 1.179 64.395 63.200 0.028 0.000 0.939 314 S HN 0.572 nan 8.310 nan 0.000 0.504 315 Q N 2.332 122.153 119.800 0.035 0.000 2.297 315 Q HA 0.142 4.482 4.340 0.000 0.000 0.267 315 Q C -0.231 175.794 176.000 0.043 0.000 1.006 315 Q CA -0.013 55.814 55.803 0.041 0.000 0.896 315 Q CB 0.483 29.250 28.738 0.048 0.000 1.186 315 Q HN 0.484 nan 8.270 nan 0.000 0.392 316 R N 2.187 122.708 120.500 0.035 0.000 2.560 316 R HA 0.072 4.413 4.340 0.000 0.000 0.270 316 R C 0.945 177.256 176.300 0.019 0.000 1.074 316 R CA -0.381 55.735 56.100 0.028 0.000 1.140 316 R CB 0.832 31.141 30.300 0.016 0.000 1.073 316 R HN 0.601 nan 8.270 nan 0.000 0.527 317 V N 1.600 121.524 119.914 0.016 0.000 2.720 317 V HA -0.198 3.922 4.120 0.000 0.000 0.256 317 V C 1.795 177.821 176.094 -0.113 0.000 1.082 317 V CA 2.554 64.844 62.300 -0.017 0.000 1.101 317 V CB -0.378 31.451 31.823 0.009 0.000 0.693 317 V HN 1.027 nan 8.190 nan 0.000 0.479 318 T N -4.426 110.058 114.554 -0.118 0.000 3.081 318 T HA -0.012 4.339 4.350 0.000 0.000 0.250 318 T C 1.351 175.942 174.700 -0.180 0.000 1.100 318 T CA 0.549 62.518 62.100 -0.217 0.000 1.038 318 T CB -0.201 68.534 68.868 -0.222 0.000 0.962 318 T HN 0.419 nan 8.240 nan 0.000 0.516 319 D N 2.440 122.794 120.400 -0.078 0.000 2.087 319 D HA -0.113 4.527 4.640 0.000 0.000 0.192 319 D C 2.103 178.399 176.300 -0.007 0.000 0.993 319 D CA 1.452 55.441 54.000 -0.019 0.000 0.828 319 D CB -0.204 40.611 40.800 0.025 0.000 0.968 319 D HN 0.581 nan 8.370 nan 0.000 0.448 320 E N 0.463 120.662 120.200 -0.002 0.000 2.077 320 E HA -0.116 4.234 4.350 0.000 0.000 0.193 320 E C 2.119 178.690 176.600 -0.047 0.000 0.989 320 E CA 0.951 57.380 56.400 0.047 0.000 0.800 320 E CB -0.075 29.688 29.700 0.105 0.000 0.746 320 E HN 0.199 nan 8.360 nan 0.000 0.452 321 A N 1.530 124.207 122.820 -0.237 0.000 1.883 321 A HA -0.216 4.105 4.320 0.000 0.000 0.217 321 A C 2.066 179.589 177.584 -0.101 0.000 1.186 321 A CA 1.452 53.224 52.037 -0.441 0.000 0.624 321 A CB -0.437 17.869 19.000 -1.157 0.000 0.822 321 A HN 0.086 nan 8.150 nan 0.000 0.444 322 R N -0.398 120.059 120.500 -0.072 0.000 2.115 322 R HA -0.075 4.265 4.340 0.000 0.000 0.230 322 R C 2.110 178.552 176.300 0.236 0.000 1.111 322 R CA 1.452 57.664 56.100 0.186 0.000 0.976 322 R CB -0.214 30.145 30.300 0.099 0.000 0.870 322 R HN 0.517 nan 8.270 nan 0.000 0.445 323 K N 0.493 120.991 120.400 0.163 0.000 2.103 323 K HA -0.057 4.263 4.320 0.000 0.000 0.204 323 K C 2.030 178.768 176.600 0.229 0.000 1.052 323 K CA 0.943 57.338 56.287 0.181 0.000 0.945 323 K CB -0.010 32.588 32.500 0.164 0.000 0.722 323 K HN 0.148 nan 8.250 nan 0.000 0.443 324 L N -0.873 120.493 121.223 0.238 0.000 2.093 324 L HA -0.063 4.277 4.340 0.000 0.000 0.208 324 L C 1.027 178.148 176.870 0.419 0.000 1.085 324 L CA 0.554 55.549 54.840 0.259 0.000 0.755 324 L CB 0.041 42.182 42.059 0.136 0.000 0.904 324 L HN 0.344 nan 8.230 nan 0.000 0.435 325 W N -0.790 120.666 121.300 0.261 0.000 2.835 325 W HA 0.196 4.856 4.660 0.000 0.000 0.326 325 W C -0.063 176.670 176.519 0.357 0.000 1.024 325 W CA -0.613 56.885 57.345 0.254 0.000 1.267 325 W CB 1.578 31.176 29.460 0.230 0.000 1.267 325 W HN -0.254 nan 8.180 nan 0.000 0.412 326 S N 2.627 118.303 115.700 -0.038 0.000 2.562 326 S HA 0.009 4.479 4.470 0.000 0.000 0.221 326 S C 1.471 175.633 174.600 -0.730 0.000 0.975 326 S CA 0.774 58.870 58.200 -0.173 0.000 0.918 326 S CB 0.499 63.649 63.200 -0.083 0.000 0.772 326 S HN 0.632 nan 8.310 nan 0.000 0.531 327 G N 2.260 109.987 108.800 -1.789 0.000 3.440 327 G HA2 0.137 4.098 3.960 0.000 0.000 0.263 327 G HA3 0.137 4.098 3.960 0.000 0.000 0.263 327 G C 0.310 174.521 174.900 -1.149 0.000 1.236 327 G CA -0.822 43.277 45.100 -1.669 0.000 0.927 327 G HN 0.502 nan 8.290 nan 0.000 0.530 328 W N 0.362 121.011 121.300 -1.085 0.000 2.137 328 W HA 0.562 5.222 4.660 0.000 0.000 0.344 328 W C -0.475 175.815 176.519 -0.381 0.000 1.286 328 W CA -1.087 55.864 57.345 -0.657 0.000 1.240 328 W CB 0.458 29.298 29.460 -1.034 0.000 1.141 328 W HN -0.119 nan 8.180 nan 0.000 0.579 329 R N 2.178 122.610 120.500 -0.113 0.000 2.460 329 R HA 0.171 4.511 4.340 0.000 0.000 0.303 329 R C -0.072 176.276 176.300 0.080 0.000 0.968 329 R CA -0.686 55.280 56.100 -0.223 0.000 0.889 329 R CB 1.367 31.434 30.300 -0.389 0.000 1.123 329 R HN 0.448 nan 8.270 nan 0.000 0.455 330 D N 1.853 122.262 120.400 0.015 0.000 2.451 330 D HA 0.018 4.658 4.640 0.000 0.000 0.259 330 D C 0.914 177.241 176.300 0.045 0.000 1.201 330 D CA -0.669 53.435 54.000 0.173 0.000 1.028 330 D CB 0.517 41.418 40.800 0.169 0.000 1.095 330 D HN 0.283 nan 8.370 nan 0.000 0.539 331 M N -0.463 119.140 119.600 0.006 0.000 2.117 331 M HA -0.131 4.349 4.480 0.000 0.000 0.262 331 M C 1.702 177.890 176.300 -0.187 0.000 1.065 331 M CA 1.598 56.839 55.300 -0.099 0.000 1.114 331 M CB -0.611 31.861 32.600 -0.213 0.000 1.361 331 M HN 0.568 nan 8.290 nan 0.000 0.408 332 E N 0.246 120.341 120.200 -0.174 0.000 2.110 332 E HA -0.223 4.127 4.350 0.000 0.000 0.193 332 E C 1.788 178.254 176.600 -0.223 0.000 0.988 332 E CA 1.572 57.836 56.400 -0.227 0.000 0.804 332 E CB -0.173 29.436 29.700 -0.152 0.000 0.745 332 E HN 0.687 nan 8.360 nan 0.000 0.458 333 E N -0.683 119.421 120.200 -0.159 0.000 2.072 333 E HA -0.192 4.159 4.350 0.000 0.000 0.191 333 E C 2.035 178.545 176.600 -0.150 0.000 0.985 333 E CA 1.049 57.357 56.400 -0.154 0.000 0.801 333 E CB -0.339 29.267 29.700 -0.156 0.000 0.750 333 E HN 0.355 nan 8.360 nan 0.000 0.452 334 Y N 1.384 121.554 120.300 -0.217 0.000 2.145 334 Y HA -0.242 4.308 4.550 0.000 0.000 0.286 334 Y C 2.293 178.047 175.900 -0.244 0.000 1.145 334 Y CA 1.668 59.658 58.100 -0.182 0.000 1.148 334 Y CB -0.297 38.074 38.460 -0.148 0.000 0.981 334 Y HN -0.017 nan 8.280 nan 0.000 0.507 335 A N 0.672 123.075 122.820 -0.696 0.000 1.933 335 A HA -0.210 4.110 4.320 0.000 0.000 0.218 335 A C 2.375 179.663 177.584 -0.492 0.000 1.175 335 A CA 1.930 53.360 52.037 -1.012 0.000 0.628 335 A CB -0.780 17.279 19.000 -1.569 0.000 0.814 335 A HN 0.595 nan 8.150 nan 0.000 0.444 336 R N -0.632 119.659 120.500 -0.348 0.000 2.100 336 R HA -0.020 4.320 4.340 0.000 0.000 0.220 336 R C 1.687 177.903 176.300 -0.139 0.000 1.091 336 R CA 1.425 57.415 56.100 -0.184 0.000 0.986 336 R CB -0.049 30.159 30.300 -0.155 0.000 0.888 336 R HN 0.646 nan 8.270 nan 0.000 0.444 337 E N -1.018 119.078 120.200 -0.174 0.000 2.340 337 E HA 0.014 4.364 4.350 0.000 0.000 0.198 337 E C 1.499 178.021 176.600 -0.131 0.000 0.961 337 E CA 0.368 56.691 56.400 -0.129 0.000 0.905 337 E CB 0.891 30.525 29.700 -0.109 0.000 0.884 337 E HN 0.091 nan 8.360 nan 0.000 0.491 338 V N 0.207 119.993 119.914 -0.213 0.000 2.911 338 V HA -0.048 4.072 4.120 0.000 0.000 0.237 338 V C 1.659 177.627 176.094 -0.210 0.000 1.156 338 V CA 0.329 62.525 62.300 -0.174 0.000 1.180 338 V CB -0.251 31.534 31.823 -0.063 0.000 0.932 338 V HN 0.154 nan 8.190 nan 0.000 0.483 339 F N 2.918 122.461 119.950 -0.680 0.000 2.087 339 F HA -0.154 4.373 4.527 0.000 0.000 0.299 339 F C -0.349 175.418 175.800 -0.055 0.000 1.100 339 F CA 2.397 60.152 58.000 -0.408 0.000 1.226 339 F CB -1.503 37.191 39.000 -0.511 0.000 0.983 339 F HN 0.235 nan 8.300 nan 0.000 0.479 340 P HA -0.170 nan 4.420 nan 0.000 0.218 340 P C 1.964 179.093 177.300 -0.286 0.000 1.149 340 P CA 1.466 64.440 63.100 -0.210 0.000 0.817 340 P CB -0.071 31.560 31.700 -0.115 0.000 0.785 341 I N -0.349 120.112 120.570 -0.181 0.000 2.333 341 I HA -0.103 4.067 4.170 0.000 0.000 0.246 341 I C 2.046 178.091 176.117 -0.119 0.000 1.106 341 I CA 1.381 62.596 61.300 -0.141 0.000 1.411 341 I CB -1.480 36.469 38.000 -0.085 0.000 1.082 341 I HN 0.089 nan 8.210 nan 0.000 0.420 342 E N 0.693 120.840 120.200 -0.088 0.000 2.110 342 E HA -0.199 4.151 4.350 0.000 0.000 0.193 342 E C 2.016 178.562 176.600 -0.090 0.000 0.988 342 E CA 0.856 57.238 56.400 -0.030 0.000 0.804 342 E CB 0.036 29.785 29.700 0.081 0.000 0.745 342 E HN 0.439 nan 8.360 nan 0.000 0.458 343 E N 0.799 120.865 120.200 -0.223 0.000 2.072 343 E HA -0.204 4.146 4.350 0.000 0.000 0.191 343 E C 2.008 178.484 176.600 -0.208 0.000 0.985 343 E CA 0.794 57.053 56.400 -0.234 0.000 0.801 343 E CB -0.075 29.417 29.700 -0.346 0.000 0.750 343 E HN 0.337 nan 8.360 nan 0.000 0.452 344 E N 0.530 120.572 120.200 -0.263 0.000 2.110 344 E HA -0.135 4.215 4.350 0.000 0.000 0.193 344 E C 1.939 178.463 176.600 -0.126 0.000 0.988 344 E CA 0.872 57.138 56.400 -0.223 0.000 0.804 344 E CB 0.005 29.566 29.700 -0.232 0.000 0.745 344 E HN 0.160 nan 8.360 nan 0.000 0.458 345 A N 0.949 123.712 122.820 -0.094 0.000 2.070 345 A HA -0.124 4.196 4.320 0.000 0.000 0.220 345 A C 1.716 179.286 177.584 -0.024 0.000 1.159 345 A CA 1.095 53.103 52.037 -0.047 0.000 0.656 345 A CB -0.258 18.727 19.000 -0.024 0.000 0.800 345 A HN 0.202 nan 8.150 nan 0.000 0.453 346 N N -0.932 117.751 118.700 -0.028 0.000 2.398 346 N HA 0.148 4.888 4.740 0.000 0.000 0.188 346 N C 1.120 176.623 175.510 -0.011 0.000 1.122 346 N CA 1.021 54.071 53.050 -0.000 0.000 0.866 346 N CB 0.492 38.987 38.487 0.013 0.000 0.970 346 N HN 0.619 nan 8.380 nan 0.000 0.462 347 G N -0.302 108.476 108.800 -0.037 0.000 2.175 347 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 347 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 347 G C -0.032 174.839 174.900 -0.047 0.000 0.982 347 G CA -0.296 44.782 45.100 -0.037 0.000 0.641 347 G HN 0.140 nan 8.290 nan 0.000 0.527 348 L N 1.607 122.792 121.223 -0.063 0.000 2.464 348 L HA 0.405 4.746 4.340 0.000 0.000 0.264 348 L C 1.002 177.773 176.870 -0.166 0.000 1.199 348 L CA 1.073 55.884 54.840 -0.049 0.000 0.818 348 L CB 0.608 42.691 42.059 0.041 0.000 1.102 348 L HN 0.467 nan 8.230 nan 0.000 0.473 349 D N -0.443 119.884 120.400 -0.122 0.000 2.582 349 D HA -0.057 4.583 4.640 0.000 0.000 0.246 349 D C 1.332 177.548 176.300 -0.139 0.000 1.334 349 D CA -0.084 53.808 54.000 -0.179 0.000 0.805 349 D CB -0.082 40.667 40.800 -0.084 0.000 1.087 349 D HN 0.752 nan 8.370 nan 0.000 0.499 350 W N 1.861 123.171 121.300 0.017 0.000 2.421 350 W HA -0.086 4.574 4.660 0.000 0.000 0.270 350 W C 1.323 177.870 176.519 0.046 0.000 1.233 350 W CA 0.403 57.767 57.345 0.031 0.000 1.226 350 W CB -0.698 28.804 29.460 0.071 0.000 1.121 350 W HN -0.053 nan 8.180 nan 0.000 0.579 351 M N 0.502 119.745 119.600 -0.594 0.000 2.495 351 M HA 0.278 4.758 4.480 0.000 0.000 0.237 351 M C 0.533 176.692 176.300 -0.236 0.000 1.131 351 M CA 0.315 55.313 55.300 -0.503 0.000 1.032 351 M CB -1.433 30.533 32.600 -1.057 0.000 1.513 351 M HN -0.075 nan 8.290 nan 0.000 0.488 352 L N 0.000 121.115 121.223 -0.181 0.000 2.949 352 L HA 0.000 4.340 4.340 0.000 0.000 0.249 352 L CA 0.000 54.774 54.840 -0.110 0.000 0.813 352 L CB 0.000 42.001 42.059 -0.096 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502