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 2j1m_1_A DATA FIRST_RESID 2 DATA SEQUENCE IKEMPQPKTF GELKNLPLLN TDKPVQALMK IADELGEIFK FEAPGRVTRY DATA SEQUENCE LSSQRLIKEA CDESRFDKNL SQALKFVRDF AGDGLFTSWT HEKNWKKAHN DATA SEQUENCE ILLPSFSQQA MKGYHAMMVD IAVQLVQKWE RLNADEHIEV PEDMTRLTLD DATA SEQUENCE TIGLCGFNYR FNSFYRDQPH PFITSMVRAL DEAMNKLQRA NPDDPAYDEN DATA SEQUENCE KRQFQEDIKV MNDLVDKIIA DRKASGEQSD DLLTHMLNGK DPETGEPLDD DATA SEQUENCE ENIRYQIITF LIAGHETTSG LLSFALYFLV KNPHVLQKAA EEAARVLVDP DATA SEQUENCE VPSYKQVKQL KYVGMVLNEA LRLWPTAPAF SLYAKEDTVL GGEYPLEKGD DATA SEQUENCE ELMVLIPQLH RDKTIWGDDV EEFRPERFEN PSAIPQHAFK PFGNGQRACI DATA SEQUENCE GQQFALHEAT LVLGMMLKHF DFEDHTNYEL DIKETLTLKP EGFVVKAKSK DATA SEQUENCE KIPL 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.070 176.117 -0.079 0.000 1.063 2 I CA 0.000 61.256 61.300 -0.074 0.000 1.566 2 I CB 0.000 37.988 38.000 -0.020 0.000 1.214 3 K N 5.517 125.823 120.400 -0.156 0.000 2.156 3 K HA 0.411 4.734 4.320 0.005 0.000 0.271 3 K C -0.354 176.309 176.600 0.104 0.000 0.995 3 K CA -0.617 55.626 56.287 -0.073 0.000 0.890 3 K CB 1.396 33.791 32.500 -0.176 0.000 1.073 3 K HN 0.453 nan 8.250 nan 0.000 0.454 4 E N 4.269 124.539 120.200 0.117 0.000 2.338 4 E HA 0.087 4.440 4.350 0.005 0.000 0.272 4 E C 0.079 176.800 176.600 0.202 0.000 1.029 4 E CA -0.063 56.422 56.400 0.143 0.000 0.872 4 E CB 0.966 30.717 29.700 0.085 0.000 1.015 4 E HN 0.494 nan 8.360 nan 0.000 0.417 5 M N 2.119 121.826 119.600 0.179 0.000 2.314 5 M HA 0.453 4.936 4.480 0.005 0.000 0.342 5 M C -2.248 174.117 176.300 0.109 0.000 1.171 5 M CA -2.076 53.303 55.300 0.131 0.000 1.098 5 M CB 0.269 32.885 32.600 0.025 0.000 1.559 5 M HN 0.016 nan 8.290 nan 0.000 0.459 6 P HA 0.176 nan 4.420 nan 0.000 0.272 6 P C -1.550 175.825 177.300 0.125 0.000 1.240 6 P CA -0.176 62.980 63.100 0.094 0.000 0.791 6 P CB 0.727 32.476 31.700 0.082 0.000 0.978 7 Q N 1.058 120.899 119.800 0.068 0.000 2.284 7 Q HA 0.404 4.747 4.340 0.005 0.000 0.269 7 Q C -2.624 173.363 176.000 -0.021 0.000 1.026 7 Q CA -1.859 53.985 55.803 0.068 0.000 0.831 7 Q CB 2.174 30.935 28.738 0.039 0.000 1.322 7 Q HN 0.283 nan 8.270 nan 0.000 0.419 8 P HA 0.100 nan 4.420 nan 0.000 0.275 8 P C -1.021 176.211 177.300 -0.113 0.000 1.266 8 P CA -0.424 62.613 63.100 -0.104 0.000 0.793 8 P CB 0.655 32.283 31.700 -0.120 0.000 1.074 9 K N 0.215 120.538 120.400 -0.128 0.000 2.489 9 K HA 0.139 4.462 4.320 0.005 0.000 0.278 9 K C 0.185 176.540 176.600 -0.409 0.000 1.000 9 K CA 0.039 56.150 56.287 -0.294 0.000 1.012 9 K CB -0.006 32.276 32.500 -0.364 0.000 0.903 9 K HN 0.582 nan 8.250 nan 0.000 0.485 10 T N 0.499 114.758 114.554 -0.492 0.000 2.943 10 T HA 0.462 4.815 4.350 0.005 0.000 0.284 10 T C -0.158 174.140 174.700 -0.670 0.000 1.015 10 T CA -0.715 61.151 62.100 -0.390 0.000 1.042 10 T CB 0.568 69.311 68.868 -0.208 0.000 1.055 10 T HN 0.409 nan 8.240 nan 0.000 0.500 11 F N 1.108 121.024 119.950 -0.057 0.000 2.577 11 F HA 0.591 5.121 4.527 0.005 0.000 0.342 11 F C 1.258 177.042 175.800 -0.025 0.000 1.479 11 F CA -0.061 57.918 58.000 -0.035 0.000 1.110 11 F CB 0.616 39.599 39.000 -0.027 0.000 1.306 11 F HN 1.335 nan 8.300 nan 0.000 0.554 12 G N 1.365 110.198 108.800 0.054 0.000 2.508 12 G HA2 -0.268 3.695 3.960 0.005 0.000 0.220 12 G HA3 -0.268 3.695 3.960 0.005 0.000 0.220 12 G C 0.980 175.899 174.900 0.030 0.000 1.287 12 G CA 0.043 45.168 45.100 0.041 0.000 0.916 12 G HN 0.497 nan 8.290 nan 0.000 0.574 13 E N 0.325 120.545 120.200 0.033 0.000 2.268 13 E HA 0.053 4.406 4.350 0.005 0.000 0.195 13 E C 2.343 178.962 176.600 0.032 0.000 0.995 13 E CA 1.254 57.669 56.400 0.025 0.000 0.836 13 E CB -0.123 29.593 29.700 0.025 0.000 0.763 13 E HN 0.519 nan 8.360 nan 0.000 0.491 14 L N 0.290 121.542 121.223 0.049 0.000 2.610 14 L HA 0.002 4.345 4.340 0.005 0.000 0.232 14 L C 0.750 177.645 176.870 0.041 0.000 1.149 14 L CA -0.008 54.865 54.840 0.056 0.000 0.872 14 L CB -0.295 41.807 42.059 0.071 0.000 0.992 14 L HN 0.010 nan 8.230 nan 0.000 0.447 15 K N -0.000 120.413 120.400 0.022 0.000 1.751 15 K HA -0.358 3.965 4.320 0.005 0.000 0.134 15 K C 0.891 177.463 176.600 -0.047 0.000 1.167 15 K CA 2.302 58.566 56.287 -0.037 0.000 0.330 15 K CB -1.282 31.175 32.500 -0.071 0.000 0.663 15 K HN 0.249 nan 8.250 nan 0.000 0.817 16 N N 1.062 119.616 118.700 -0.243 0.000 2.422 16 N HA 0.023 4.766 4.740 0.005 0.000 0.181 16 N C 1.538 176.938 175.510 -0.184 0.000 1.080 16 N CA 0.262 53.058 53.050 -0.423 0.000 0.893 16 N CB -0.001 37.701 38.487 -1.310 0.000 0.973 16 N HN 0.191 nan 8.380 nan 0.000 0.456 17 L N 1.630 122.856 121.223 0.005 0.000 2.051 17 L HA -0.124 4.219 4.340 0.005 0.000 0.214 17 L C -0.934 176.050 176.870 0.190 0.000 1.076 17 L CA 2.014 56.996 54.840 0.237 0.000 0.758 17 L CB -1.033 41.130 42.059 0.173 0.000 0.890 17 L HN 0.098 nan 8.230 nan 0.000 0.433 18 P HA -0.142 nan 4.420 nan 0.000 0.223 18 P C 1.910 179.167 177.300 -0.072 0.000 1.144 18 P CA 1.094 64.172 63.100 -0.037 0.000 0.783 18 P CB -0.032 31.559 31.700 -0.182 0.000 0.771 19 L N -1.722 119.523 121.223 0.036 0.000 2.275 19 L HA -0.094 4.249 4.340 0.005 0.000 0.215 19 L C 1.827 178.752 176.870 0.092 0.000 1.119 19 L CA 1.075 55.955 54.840 0.067 0.000 0.790 19 L CB -0.583 41.602 42.059 0.210 0.000 0.919 19 L HN 0.019 nan 8.230 nan 0.000 0.443 20 L N -0.969 120.342 121.223 0.148 0.000 2.667 20 L HA 0.126 4.469 4.340 0.005 0.000 0.232 20 L C 0.233 177.132 176.870 0.049 0.000 1.138 20 L CA -0.183 54.708 54.840 0.085 0.000 0.921 20 L CB -0.149 41.963 42.059 0.088 0.000 1.180 20 L HN 0.134 nan 8.230 nan 0.000 0.487 21 N N 1.438 120.156 118.700 0.030 0.000 3.245 21 N HA 0.111 4.854 4.740 0.005 0.000 0.296 21 N C -0.044 175.458 175.510 -0.013 0.000 1.254 21 N CA 0.286 53.340 53.050 0.007 0.000 1.190 21 N CB 0.471 38.956 38.487 -0.003 0.000 1.460 21 N HN 0.092 nan 8.380 nan 0.000 0.538 22 T N -1.594 112.956 114.554 -0.007 0.000 2.816 22 T HA 0.117 4.471 4.350 0.005 0.000 0.299 22 T C 0.154 174.849 174.700 -0.007 0.000 1.230 22 T CA -0.711 61.380 62.100 -0.014 0.000 1.007 22 T CB 0.986 69.843 68.868 -0.018 0.000 1.289 22 T HN 0.244 nan 8.240 nan 0.000 0.508 23 D N 0.822 121.216 120.400 -0.011 0.000 2.347 23 D HA 0.021 4.664 4.640 0.005 0.000 0.215 23 D C 0.282 176.580 176.300 -0.003 0.000 0.976 23 D CA 0.465 54.461 54.000 -0.007 0.000 0.884 23 D CB 0.213 41.006 40.800 -0.012 0.000 0.915 23 D HN 0.509 nan 8.370 nan 0.000 0.526 24 K N 1.029 121.427 120.400 -0.004 0.000 3.084 24 K HA 0.205 4.528 4.320 0.005 0.000 0.172 24 K C -2.067 174.538 176.600 0.008 0.000 1.078 24 K CA -1.303 54.985 56.287 0.001 0.000 0.875 24 K CB 2.163 34.656 32.500 -0.011 0.000 1.064 24 K HN -0.060 nan 8.250 nan 0.000 0.597 25 P HA -0.120 nan 4.420 nan 0.000 0.219 25 P C 1.345 178.644 177.300 -0.002 0.000 1.150 25 P CA 0.792 63.893 63.100 0.002 0.000 0.814 25 P CB 0.327 32.030 31.700 0.004 0.000 0.787 26 V N 0.646 120.574 119.914 0.024 0.000 2.358 26 V HA -0.215 3.908 4.120 0.005 0.000 0.246 26 V C 2.833 178.963 176.094 0.060 0.000 1.047 26 V CA 1.796 64.120 62.300 0.041 0.000 1.035 26 V CB -1.367 30.502 31.823 0.077 0.000 0.658 26 V HN 0.115 nan 8.190 nan 0.000 0.452 27 Q N -0.215 119.630 119.800 0.076 0.000 2.170 27 Q HA -0.152 4.191 4.340 0.005 0.000 0.203 27 Q C 2.409 178.437 176.000 0.047 0.000 0.976 27 Q CA 1.646 57.506 55.803 0.094 0.000 0.858 27 Q CB -0.388 28.396 28.738 0.077 0.000 0.907 27 Q HN 0.687 nan 8.270 nan 0.000 0.433 28 A N 0.823 123.652 122.820 0.015 0.000 1.877 28 A HA -0.167 4.156 4.320 0.005 0.000 0.216 28 A C 2.040 179.606 177.584 -0.031 0.000 1.186 28 A CA 1.131 53.163 52.037 -0.007 0.000 0.620 28 A CB -0.665 18.330 19.000 -0.008 0.000 0.822 28 A HN 0.297 nan 8.150 nan 0.000 0.443 29 L N -1.152 120.044 121.223 -0.046 0.000 2.083 29 L HA -0.199 4.144 4.340 0.005 0.000 0.209 29 L C 2.840 179.713 176.870 0.004 0.000 1.083 29 L CA 1.365 56.165 54.840 -0.067 0.000 0.752 29 L CB -0.433 41.531 42.059 -0.160 0.000 0.899 29 L HN 0.423 nan 8.230 nan 0.000 0.433 30 M N -0.561 119.053 119.600 0.024 0.000 2.108 30 M HA -0.261 4.222 4.480 0.005 0.000 0.261 30 M C 2.391 178.699 176.300 0.014 0.000 1.066 30 M CA 1.743 57.066 55.300 0.038 0.000 1.107 30 M CB -0.370 32.267 32.600 0.062 0.000 1.356 30 M HN 0.124 nan 8.290 nan 0.000 0.406 31 K N 1.144 121.542 120.400 -0.002 0.000 2.057 31 K HA -0.143 4.180 4.320 0.005 0.000 0.207 31 K C 1.688 178.239 176.600 -0.081 0.000 1.049 31 K CA 1.366 57.639 56.287 -0.023 0.000 0.931 31 K CB -0.148 32.343 32.500 -0.016 0.000 0.714 31 K HN 0.287 nan 8.250 nan 0.000 0.440 32 I N 1.090 121.567 120.570 -0.155 0.000 2.226 32 I HA -0.270 3.903 4.170 0.005 0.000 0.245 32 I C 2.510 178.410 176.117 -0.362 0.000 1.100 32 I CA 1.249 62.333 61.300 -0.360 0.000 1.374 32 I CB -0.396 37.223 38.000 -0.635 0.000 1.057 32 I HN 0.244 nan 8.210 nan 0.000 0.413 33 A N 0.372 123.117 122.820 -0.125 0.000 1.933 33 A HA -0.246 4.077 4.320 0.005 0.000 0.218 33 A C 1.961 179.566 177.584 0.034 0.000 1.175 33 A CA 2.063 54.165 52.037 0.108 0.000 0.628 33 A CB -0.572 18.562 19.000 0.223 0.000 0.814 33 A HN 0.349 nan 8.150 nan 0.000 0.444 34 D N -0.435 119.965 120.400 -0.001 0.000 2.178 34 D HA -0.102 4.541 4.640 0.005 0.000 0.202 34 D C 1.920 178.213 176.300 -0.012 0.000 0.974 34 D CA 1.333 55.335 54.000 0.002 0.000 0.841 34 D CB -0.217 40.583 40.800 0.001 0.000 0.953 34 D HN 0.676 nan 8.370 nan 0.000 0.478 35 E N -0.356 119.816 120.200 -0.048 0.000 2.076 35 E HA 0.034 4.387 4.350 0.005 0.000 0.190 35 E C 1.954 178.527 176.600 -0.045 0.000 0.979 35 E CA 0.472 56.840 56.400 -0.054 0.000 0.807 35 E CB 0.255 29.902 29.700 -0.088 0.000 0.761 35 E HN 0.241 nan 8.360 nan 0.000 0.454 36 L N -1.028 120.159 121.223 -0.060 0.000 2.609 36 L HA 0.319 4.662 4.340 0.005 0.000 0.230 36 L C 1.083 177.993 176.870 0.067 0.000 1.087 36 L CA 0.159 54.991 54.840 -0.014 0.000 0.874 36 L CB 0.425 42.443 42.059 -0.069 0.000 1.114 36 L HN 0.213 nan 8.230 nan 0.000 0.488 37 G N 1.616 110.468 108.800 0.086 0.000 2.428 37 G HA2 -0.233 3.730 3.960 0.005 0.000 0.202 37 G HA3 -0.233 3.730 3.960 0.005 0.000 0.202 37 G C 0.392 175.370 174.900 0.130 0.000 1.247 37 G CA 0.059 45.218 45.100 0.097 0.000 1.020 37 G HN 0.358 nan 8.290 nan 0.000 0.529 38 E N -0.550 119.704 120.200 0.090 0.000 2.347 38 E HA 0.234 4.588 4.350 0.005 0.000 0.196 38 E C 1.166 177.769 176.600 0.006 0.000 1.008 38 E CA 1.174 57.607 56.400 0.055 0.000 0.852 38 E CB 0.743 30.471 29.700 0.047 0.000 0.783 38 E HN 0.865 nan 8.360 nan 0.000 0.505 39 I N 0.436 121.016 120.570 0.018 0.000 2.644 39 I HA 0.397 4.570 4.170 0.005 0.000 0.291 39 I C -1.776 174.379 176.117 0.063 0.000 1.180 39 I CA -1.315 59.922 61.300 -0.106 0.000 1.040 39 I CB 1.463 39.251 38.000 -0.353 0.000 1.255 39 I HN 0.062 nan 8.210 nan 0.000 0.422 40 F N 5.275 125.214 119.950 -0.019 0.000 2.613 40 F HA 0.599 5.129 4.527 0.005 0.000 0.310 40 F C -1.216 174.639 175.800 0.092 0.000 1.085 40 F CA -1.016 57.001 58.000 0.028 0.000 0.945 40 F CB 1.128 40.159 39.000 0.052 0.000 1.298 40 F HN 0.358 nan 8.300 nan 0.000 0.455 41 K N 2.104 122.677 120.400 0.289 0.000 2.174 41 K HA 0.530 4.853 4.320 0.005 0.000 0.275 41 K C -2.144 174.708 176.600 0.419 0.000 1.015 41 K CA -0.424 56.000 56.287 0.228 0.000 0.933 41 K CB 1.049 33.628 32.500 0.131 0.000 1.025 41 K HN 0.772 nan 8.250 nan 0.000 0.463 42 F N 3.206 123.295 119.950 0.231 0.000 2.539 42 F HA 0.306 4.836 4.527 0.005 0.000 0.328 42 F C -1.029 174.872 175.800 0.169 0.000 1.148 42 F CA -0.506 57.659 58.000 0.275 0.000 0.940 42 F CB 1.597 40.867 39.000 0.450 0.000 1.194 42 F HN 0.588 nan 8.300 nan 0.000 0.438 43 E N 4.211 124.315 120.200 -0.159 0.000 2.204 43 E HA 0.768 5.121 4.350 0.005 0.000 0.276 43 E C -1.010 175.540 176.600 -0.083 0.000 0.974 43 E CA -0.960 55.411 56.400 -0.050 0.000 0.815 43 E CB 1.943 31.601 29.700 -0.070 0.000 1.119 43 E HN 0.682 nan 8.360 nan 0.000 0.393 44 A N 3.335 126.195 122.820 0.067 0.000 2.485 44 A HA 0.633 4.956 4.320 0.005 0.000 0.292 44 A C -2.613 175.005 177.584 0.057 0.000 1.147 44 A CA -1.819 50.270 52.037 0.086 0.000 0.750 44 A CB 0.947 20.054 19.000 0.179 0.000 1.331 44 A HN 0.361 nan 8.150 nan 0.000 0.419 45 P HA 0.213 nan 4.420 nan 0.000 0.256 45 P C 0.847 178.171 177.300 0.040 0.000 1.173 45 P CA 2.311 65.435 63.100 0.040 0.000 0.768 45 P CB 0.199 31.925 31.700 0.043 0.000 0.758 46 G N 2.854 111.672 108.800 0.030 0.000 2.283 46 G HA2 -0.285 3.679 3.960 0.005 0.000 0.280 46 G HA3 -0.285 3.679 3.960 0.005 0.000 0.280 46 G C 0.046 174.965 174.900 0.032 0.000 1.029 46 G CA -0.161 44.955 45.100 0.026 0.000 0.840 46 G HN 0.616 nan 8.290 nan 0.000 0.505 47 R N -1.584 118.943 120.500 0.045 0.000 2.566 47 R HA 0.525 4.868 4.340 0.005 0.000 0.271 47 R C -1.227 175.119 176.300 0.077 0.000 1.071 47 R CA -0.755 55.379 56.100 0.057 0.000 0.915 47 R CB 2.445 32.789 30.300 0.072 0.000 1.228 47 R HN 0.162 nan 8.270 nan 0.000 0.449 48 V N 1.830 121.786 119.914 0.069 0.000 2.531 48 V HA 0.484 4.607 4.120 0.005 0.000 0.301 48 V C -0.314 175.821 176.094 0.068 0.000 1.034 48 V CA -0.623 61.728 62.300 0.086 0.000 0.865 48 V CB 2.234 34.092 31.823 0.059 0.000 0.995 48 V HN 0.748 nan 8.190 nan 0.000 0.424 49 T N 4.799 119.416 114.554 0.105 0.000 2.856 49 T HA 0.598 4.951 4.350 0.005 0.000 0.283 49 T C -0.367 174.280 174.700 -0.088 0.000 1.008 49 T CA -0.691 61.383 62.100 -0.043 0.000 0.997 49 T CB 1.461 70.264 68.868 -0.107 0.000 0.992 49 T HN 0.564 nan 8.240 nan 0.000 0.454 50 R N 1.630 121.983 120.500 -0.245 0.000 2.343 50 R HA 0.435 4.779 4.340 0.005 0.000 0.320 50 R C -1.268 174.731 176.300 -0.502 0.000 0.956 50 R CA -0.648 55.287 56.100 -0.276 0.000 0.836 50 R CB 1.124 31.287 30.300 -0.229 0.000 1.151 50 R HN 0.570 nan 8.270 nan 0.000 0.450 51 Y N 3.318 123.232 120.300 -0.644 0.000 2.326 51 Y HA 0.324 4.877 4.550 0.005 0.000 0.337 51 Y C 0.080 175.609 175.900 -0.619 0.000 1.023 51 Y CA -0.467 57.178 58.100 -0.758 0.000 1.143 51 Y CB 1.051 38.725 38.460 -1.310 0.000 1.183 51 Y HN 0.261 nan 8.280 nan 0.000 0.485 52 L N 2.504 123.541 121.223 -0.311 0.000 2.329 52 L HA 0.451 4.794 4.340 0.005 0.000 0.279 52 L C 0.394 177.171 176.870 -0.156 0.000 1.014 52 L CA -0.295 54.400 54.840 -0.241 0.000 0.814 52 L CB 1.866 43.756 42.059 -0.282 0.000 1.257 52 L HN 0.638 nan 8.230 nan 0.000 0.424 53 S N -0.622 115.028 115.700 -0.083 0.000 2.628 53 S HA 0.067 4.540 4.470 0.005 0.000 0.246 53 S C 0.428 175.026 174.600 -0.003 0.000 1.062 53 S CA -0.305 57.877 58.200 -0.030 0.000 1.028 53 S CB 0.759 63.977 63.200 0.031 0.000 0.985 53 S HN 0.764 nan 8.310 nan 0.000 0.551 54 S N 1.232 116.931 115.700 -0.003 0.000 2.617 54 S HA 0.391 4.864 4.470 0.005 0.000 0.283 54 S C 0.719 175.336 174.600 0.028 0.000 1.189 54 S CA -0.552 57.665 58.200 0.029 0.000 1.036 54 S CB 1.355 64.576 63.200 0.034 0.000 1.014 54 S HN 0.114 nan 8.310 nan 0.000 0.522 55 Q N 1.335 121.172 119.800 0.062 0.000 2.170 55 Q HA -0.171 4.172 4.340 0.005 0.000 0.203 55 Q C 2.103 178.130 176.000 0.045 0.000 0.976 55 Q CA 1.315 57.160 55.803 0.070 0.000 0.858 55 Q CB -0.253 28.533 28.738 0.079 0.000 0.907 55 Q HN 0.891 nan 8.270 nan 0.000 0.433 56 R N -0.042 120.479 120.500 0.035 0.000 2.083 56 R HA -0.130 4.213 4.340 0.005 0.000 0.237 56 R C 2.332 178.645 176.300 0.022 0.000 1.137 56 R CA 1.413 57.533 56.100 0.033 0.000 0.951 56 R CB -0.230 30.094 30.300 0.039 0.000 0.851 56 R HN 0.312 nan 8.270 nan 0.000 0.434 57 L N 0.042 121.266 121.223 0.002 0.000 2.162 57 L HA -0.014 4.329 4.340 0.005 0.000 0.205 57 L C 2.450 179.258 176.870 -0.104 0.000 1.086 57 L CA 0.548 55.366 54.840 -0.036 0.000 0.778 57 L CB -0.175 41.851 42.059 -0.056 0.000 0.928 57 L HN 0.192 nan 8.230 nan 0.000 0.446 58 I N 0.686 121.197 120.570 -0.098 0.000 2.394 58 I HA -0.297 3.876 4.170 0.005 0.000 0.251 58 I C 2.646 178.682 176.117 -0.136 0.000 1.136 58 I CA 1.293 62.507 61.300 -0.144 0.000 1.425 58 I CB -0.272 37.667 38.000 -0.101 0.000 1.079 58 I HN 0.323 nan 8.210 nan 0.000 0.425 59 K N 1.084 121.456 120.400 -0.047 0.000 2.103 59 K HA -0.240 4.083 4.320 0.005 0.000 0.207 59 K C 1.862 178.406 176.600 -0.092 0.000 1.048 59 K CA 1.713 57.983 56.287 -0.030 0.000 0.930 59 K CB -0.360 32.222 32.500 0.137 0.000 0.716 59 K HN 0.347 nan 8.250 nan 0.000 0.444 60 E N 0.641 120.808 120.200 -0.055 0.000 2.072 60 E HA -0.100 4.254 4.350 0.005 0.000 0.190 60 E C 2.065 178.611 176.600 -0.090 0.000 0.982 60 E CA 0.858 57.254 56.400 -0.007 0.000 0.803 60 E CB -0.109 29.608 29.700 0.028 0.000 0.755 60 E HN 0.500 nan 8.360 nan 0.000 0.453 61 A N 0.168 122.773 122.820 -0.359 0.000 2.024 61 A HA -0.192 4.131 4.320 0.005 0.000 0.220 61 A C 2.140 179.543 177.584 -0.301 0.000 1.164 61 A CA 1.147 52.762 52.037 -0.704 0.000 0.643 61 A CB -0.568 18.053 19.000 -0.630 0.000 0.806 61 A HN 0.419 nan 8.150 nan 0.000 0.451 62 C N 0.307 119.467 119.300 -0.234 0.000 2.626 62 C HA 0.103 4.566 4.460 0.005 0.000 0.266 62 C C 0.817 175.741 174.990 -0.109 0.000 1.317 62 C CA -0.502 58.372 59.018 -0.240 0.000 1.716 62 C CB -1.350 25.984 27.740 -0.677 0.000 1.819 62 C HN 0.542 nan 8.230 nan 0.000 0.578 63 D N 1.575 121.997 120.400 0.036 0.000 2.359 63 D HA 0.010 4.653 4.640 0.005 0.000 0.250 63 D C 0.993 177.359 176.300 0.111 0.000 1.264 63 D CA 0.331 54.395 54.000 0.108 0.000 0.911 63 D CB 0.339 41.229 40.800 0.150 0.000 1.056 63 D HN 0.480 nan 8.370 nan 0.000 0.499 64 E N 1.194 121.429 120.200 0.060 0.000 2.409 64 E HA -0.138 4.215 4.350 0.005 0.000 0.198 64 E C 1.715 178.302 176.600 -0.022 0.000 1.024 64 E CA 0.565 56.975 56.400 0.018 0.000 0.861 64 E CB 0.167 29.874 29.700 0.011 0.000 0.788 64 E HN 0.493 nan 8.360 nan 0.000 0.521 65 S N 0.261 115.951 115.700 -0.017 0.000 2.489 65 S HA -0.005 4.468 4.470 0.005 0.000 0.228 65 S C 1.736 176.256 174.600 -0.133 0.000 0.995 65 S CA 0.278 58.446 58.200 -0.053 0.000 0.934 65 S CB 0.174 63.358 63.200 -0.027 0.000 0.771 65 S HN 0.174 nan 8.310 nan 0.000 0.522 66 R N -1.123 119.262 120.500 -0.192 0.000 2.342 66 R HA 0.415 4.758 4.340 0.005 0.000 0.204 66 R C -0.853 174.928 176.300 -0.865 0.000 0.882 66 R CA 0.200 55.996 56.100 -0.506 0.000 1.041 66 R CB 0.476 30.439 30.300 -0.562 0.000 1.188 66 R HN 0.380 nan 8.270 nan 0.000 0.598 67 F N 0.246 120.100 119.950 -0.160 0.000 2.578 67 F HA 0.358 4.888 4.527 0.005 0.000 0.311 67 F C -0.421 175.189 175.800 -0.316 0.000 1.094 67 F CA -1.342 56.506 58.000 -0.254 0.000 0.923 67 F CB 1.960 40.853 39.000 -0.178 0.000 1.230 67 F HN -0.238 nan 8.300 nan 0.000 0.450 68 D N 1.126 121.285 120.400 -0.402 0.000 2.423 68 D HA 0.259 4.902 4.640 0.005 0.000 0.235 68 D C -1.008 175.153 176.300 -0.231 0.000 1.011 68 D CA -0.852 52.929 54.000 -0.366 0.000 0.963 68 D CB 1.796 42.337 40.800 -0.431 0.000 1.349 68 D HN 0.492 nan 8.370 nan 0.000 0.508 69 K N 1.635 121.985 120.400 -0.082 0.000 2.484 69 K HA 0.045 4.368 4.320 0.005 0.000 0.280 69 K C -0.469 176.243 176.600 0.187 0.000 1.013 69 K CA -0.061 56.222 56.287 -0.007 0.000 1.029 69 K CB 0.239 32.655 32.500 -0.140 0.000 0.902 69 K HN 0.360 nan 8.250 nan 0.000 0.481 70 N N 3.588 122.383 118.700 0.158 0.000 2.466 70 N HA 0.260 5.003 4.740 0.005 0.000 0.294 70 N C -1.297 174.041 175.510 -0.288 0.000 1.129 70 N CA -0.658 52.490 53.050 0.163 0.000 0.931 70 N CB 0.861 39.487 38.487 0.233 0.000 1.193 70 N HN 0.500 nan 8.380 nan 0.000 0.500 71 L N 2.400 123.223 121.223 -0.668 0.000 2.268 71 L HA 0.315 4.658 4.340 0.005 0.000 0.289 71 L C 0.610 177.269 176.870 -0.352 0.000 1.064 71 L CA -0.695 53.736 54.840 -0.680 0.000 0.824 71 L CB 0.457 41.891 42.059 -1.041 0.000 1.202 71 L HN 0.646 nan 8.230 nan 0.000 0.433 72 S N 1.385 116.917 115.700 -0.279 0.000 2.596 72 S HA -0.013 4.460 4.470 0.005 0.000 0.260 72 S C 0.873 175.330 174.600 -0.239 0.000 1.336 72 S CA -0.393 57.687 58.200 -0.200 0.000 0.993 72 S CB 1.296 64.397 63.200 -0.165 0.000 0.923 72 S HN 0.641 nan 8.310 nan 0.000 0.567 73 Q N 1.354 121.022 119.800 -0.220 0.000 2.135 73 Q HA -0.088 4.255 4.340 0.005 0.000 0.204 73 Q C 2.249 178.011 176.000 -0.396 0.000 0.981 73 Q CA 2.270 57.855 55.803 -0.363 0.000 0.856 73 Q CB -1.160 27.400 28.738 -0.296 0.000 0.902 73 Q HN 0.926 nan 8.270 nan 0.000 0.425 74 A N 0.164 122.882 122.820 -0.170 0.000 1.892 74 A HA -0.206 4.117 4.320 0.005 0.000 0.218 74 A C 2.085 179.606 177.584 -0.105 0.000 1.188 74 A CA 1.703 53.714 52.037 -0.044 0.000 0.631 74 A CB -0.912 18.088 19.000 0.000 0.000 0.822 74 A HN 0.472 nan 8.150 nan 0.000 0.447 75 L N -1.099 119.991 121.223 -0.222 0.000 2.093 75 L HA -0.176 4.167 4.340 0.005 0.000 0.208 75 L C 2.566 179.237 176.870 -0.331 0.000 1.085 75 L CA 1.615 56.257 54.840 -0.330 0.000 0.755 75 L CB -0.509 41.256 42.059 -0.491 0.000 0.904 75 L HN 0.433 nan 8.230 nan 0.000 0.435 76 K N -0.388 119.804 120.400 -0.348 0.000 2.057 76 K HA -0.161 4.162 4.320 0.005 0.000 0.207 76 K C 2.018 178.500 176.600 -0.197 0.000 1.049 76 K CA 1.327 57.420 56.287 -0.322 0.000 0.931 76 K CB -0.156 32.115 32.500 -0.382 0.000 0.714 76 K HN 0.083 nan 8.250 nan 0.000 0.440 77 F N 0.599 120.495 119.950 -0.091 0.000 2.186 77 F HA -0.129 4.401 4.527 0.005 0.000 0.299 77 F C 2.250 178.001 175.800 -0.082 0.000 1.090 77 F CA 0.493 58.474 58.000 -0.031 0.000 1.307 77 F CB -0.902 38.098 39.000 -0.000 0.000 1.019 77 F HN -0.247 nan 8.300 nan 0.000 0.489 78 V N 0.168 120.061 119.914 -0.035 0.000 2.490 78 V HA -0.267 3.856 4.120 0.005 0.000 0.250 78 V C 2.505 178.184 176.094 -0.691 0.000 1.061 78 V CA 1.806 63.832 62.300 -0.457 0.000 1.064 78 V CB -0.733 30.939 31.823 -0.252 0.000 0.670 78 V HN 0.230 nan 8.190 nan 0.000 0.461 79 R N 0.311 120.586 120.500 -0.373 0.000 2.193 79 R HA -0.182 4.161 4.340 0.005 0.000 0.229 79 R C 1.778 177.914 176.300 -0.274 0.000 1.110 79 R CA 1.549 57.441 56.100 -0.346 0.000 0.988 79 R CB -0.334 29.798 30.300 -0.280 0.000 0.871 79 R HN 0.474 nan 8.270 nan 0.000 0.458 80 D N -0.190 120.132 120.400 -0.131 0.000 2.221 80 D HA -0.178 4.465 4.640 0.005 0.000 0.204 80 D C 1.180 177.522 176.300 0.069 0.000 0.982 80 D CA 1.387 55.414 54.000 0.044 0.000 0.857 80 D CB 0.000 40.967 40.800 0.277 0.000 0.934 80 D HN 0.522 nan 8.370 nan 0.000 0.475 81 F N -2.175 117.769 119.950 -0.010 0.000 2.752 81 F HA 0.557 5.088 4.527 0.006 0.000 0.310 81 F C 1.731 177.566 175.800 0.059 0.000 1.097 81 F CA -0.342 57.658 58.000 0.000 0.000 1.238 81 F CB -0.238 38.724 39.000 -0.064 0.000 1.061 81 F HN -0.114 nan 8.300 nan 0.000 0.591 82 A N 0.925 123.557 122.820 -0.314 0.000 2.275 82 A HA 0.573 4.897 4.320 0.005 0.000 0.212 82 A C 1.872 179.187 177.584 -0.448 0.000 1.201 82 A CA 0.509 52.440 52.037 -0.177 0.000 0.843 82 A CB -1.302 17.588 19.000 -0.183 0.000 0.873 82 A HN 0.703 nan 8.150 nan 0.000 0.492 83 G N 1.383 109.723 108.800 -0.765 0.000 2.602 83 G HA2 -0.392 3.571 3.960 0.005 0.000 0.306 83 G HA3 -0.392 3.571 3.960 0.005 0.000 0.306 83 G C 0.226 174.714 174.900 -0.687 0.000 1.301 83 G CA 0.622 44.976 45.100 -1.244 0.000 0.974 83 G HN 0.916 nan 8.290 nan 0.000 0.547 84 D N 1.400 121.467 120.400 -0.556 0.000 2.706 84 D HA 0.436 5.079 4.640 0.005 0.000 0.236 84 D C 1.167 177.450 176.300 -0.028 0.000 1.231 84 D CA 0.690 54.591 54.000 -0.164 0.000 0.828 84 D CB -0.582 40.206 40.800 -0.020 0.000 1.015 84 D HN 0.828 nan 8.370 nan 0.000 0.484 85 G N 0.120 108.885 108.800 -0.058 0.000 2.732 85 G HA2 0.084 4.047 3.960 0.005 0.000 0.244 85 G HA3 0.084 4.047 3.960 0.005 0.000 0.244 85 G C 1.124 176.065 174.900 0.069 0.000 1.226 85 G CA -0.605 44.512 45.100 0.028 0.000 0.860 85 G HN 0.294 nan 8.290 nan 0.000 0.583 86 L N -0.274 121.012 121.223 0.104 0.000 2.081 86 L HA -0.142 4.201 4.340 0.005 0.000 0.212 86 L C 2.455 179.501 176.870 0.294 0.000 1.080 86 L CA 1.269 56.255 54.840 0.244 0.000 0.754 86 L CB -0.324 41.870 42.059 0.224 0.000 0.893 86 L HN 0.589 nan 8.230 nan 0.000 0.433 87 F N 0.454 120.418 119.950 0.023 0.000 2.416 87 F HA -0.083 4.448 4.527 0.005 0.000 0.296 87 F C 2.084 177.819 175.800 -0.109 0.000 1.099 87 F CA 1.374 59.361 58.000 -0.023 0.000 1.427 87 F CB -0.118 38.866 39.000 -0.027 0.000 1.079 87 F HN 0.023 nan 8.300 nan 0.000 0.536 88 T N -1.701 112.724 114.554 -0.215 0.000 3.228 88 T HA 0.304 4.657 4.350 0.005 0.000 0.278 88 T C 0.296 174.765 174.700 -0.386 0.000 1.014 88 T CA 0.116 61.958 62.100 -0.430 0.000 0.904 88 T CB -0.830 67.811 68.868 -0.379 0.000 1.110 88 T HN 0.166 nan 8.240 nan 0.000 0.541 89 S N 0.095 115.643 115.700 -0.253 0.000 2.565 89 S HA 0.671 5.144 4.470 0.005 0.000 0.290 89 S C -0.548 173.856 174.600 -0.327 0.000 1.150 89 S CA -1.164 56.925 58.200 -0.185 0.000 1.058 89 S CB 0.715 63.970 63.200 0.091 0.000 1.032 89 S HN 0.492 nan 8.310 nan 0.000 0.510 90 W N 1.216 122.365 121.300 -0.252 0.000 2.170 90 W HA 0.277 4.940 4.660 0.005 0.000 0.336 90 W C 1.675 177.886 176.519 -0.514 0.000 1.283 90 W CA -0.340 56.737 57.345 -0.446 0.000 1.224 90 W CB 0.048 29.079 29.460 -0.715 0.000 1.132 90 W HN 0.724 nan 8.180 nan 0.000 0.571 91 T N 0.822 115.174 114.554 -0.337 0.000 2.803 91 T HA -0.277 4.076 4.350 0.005 0.000 0.269 91 T C 1.223 175.874 174.700 -0.082 0.000 1.052 91 T CA 2.139 63.938 62.100 -0.501 0.000 1.136 91 T CB -0.374 68.227 68.868 -0.444 0.000 0.864 91 T HN 0.549 nan 8.240 nan 0.000 0.467 92 H N 0.037 119.184 119.070 0.128 0.000 2.553 92 H HA 0.435 4.994 4.556 0.005 0.000 0.265 92 H C 0.640 176.066 175.328 0.163 0.000 0.964 92 H CA -0.286 55.841 56.048 0.132 0.000 1.156 92 H CB -0.273 29.528 29.762 0.065 0.000 1.411 92 H HN 0.272 nan 8.280 nan 0.000 0.558 93 E N 1.764 122.018 120.200 0.090 0.000 2.360 93 E HA -0.021 4.332 4.350 0.005 0.000 0.269 93 E C 0.875 177.599 176.600 0.207 0.000 1.022 93 E CA -0.261 56.243 56.400 0.174 0.000 0.887 93 E CB 1.177 30.974 29.700 0.162 0.000 0.990 93 E HN 0.403 nan 8.360 nan 0.000 0.426 94 K N 3.177 123.676 120.400 0.166 0.000 2.059 94 K HA -0.248 4.075 4.320 0.005 0.000 0.212 94 K C 1.178 177.862 176.600 0.140 0.000 1.050 94 K CA 1.664 58.036 56.287 0.142 0.000 0.927 94 K CB 0.079 32.643 32.500 0.106 0.000 0.714 94 K HN 0.372 nan 8.250 nan 0.000 0.447 95 N N -0.339 118.443 118.700 0.137 0.000 2.512 95 N HA -0.128 4.615 4.740 0.005 0.000 0.183 95 N C 1.083 176.658 175.510 0.107 0.000 1.073 95 N CA 0.709 53.825 53.050 0.110 0.000 0.911 95 N CB -0.149 38.403 38.487 0.108 0.000 0.964 95 N HN 0.380 nan 8.380 nan 0.000 0.447 96 W N 2.275 123.610 121.300 0.058 0.000 2.381 96 W HA -0.142 4.521 4.660 0.005 0.000 0.321 96 W C 2.368 178.945 176.519 0.097 0.000 1.196 96 W CA 1.514 58.893 57.345 0.056 0.000 1.304 96 W CB -0.319 29.148 29.460 0.011 0.000 1.166 96 W HN -0.149 nan 8.180 nan 0.000 0.473 97 K N 1.069 121.483 120.400 0.023 0.000 2.097 97 K HA -0.210 4.113 4.320 0.005 0.000 0.206 97 K C 2.099 178.598 176.600 -0.169 0.000 1.049 97 K CA 2.053 58.228 56.287 -0.187 0.000 0.933 97 K CB -0.574 32.009 32.500 0.139 0.000 0.717 97 K HN 0.156 nan 8.250 nan 0.000 0.442 98 K N -0.606 119.757 120.400 -0.062 0.000 2.025 98 K HA -0.065 4.258 4.320 0.005 0.000 0.207 98 K C 1.907 178.471 176.600 -0.060 0.000 1.049 98 K CA 1.320 57.590 56.287 -0.029 0.000 0.933 98 K CB -0.260 32.251 32.500 0.017 0.000 0.714 98 K HN 0.173 nan 8.250 nan 0.000 0.438 99 A N 0.245 123.011 122.820 -0.090 0.000 1.929 99 A HA -0.184 4.139 4.320 0.005 0.000 0.216 99 A C 1.925 179.438 177.584 -0.118 0.000 1.176 99 A CA 1.769 53.768 52.037 -0.063 0.000 0.628 99 A CB -0.884 18.100 19.000 -0.027 0.000 0.816 99 A HN 0.630 nan 8.150 nan 0.000 0.444 100 H N 0.727 119.532 119.070 -0.442 0.000 2.289 100 H HA -0.154 4.405 4.556 0.005 0.000 0.296 100 H C 1.963 177.155 175.328 -0.226 0.000 1.091 100 H CA 2.342 58.103 56.048 -0.477 0.000 1.274 100 H CB -0.118 28.987 29.762 -1.096 0.000 1.364 100 H HN 0.408 nan 8.280 nan 0.000 0.490 101 N N 0.235 118.816 118.700 -0.198 0.000 2.104 101 N HA -0.132 4.611 4.740 0.005 0.000 0.190 101 N C 2.118 177.565 175.510 -0.105 0.000 1.024 101 N CA 1.577 54.544 53.050 -0.138 0.000 0.853 101 N CB -0.255 38.214 38.487 -0.031 0.000 1.008 101 N HN 0.479 nan 8.380 nan 0.000 0.424 102 I N 0.239 120.773 120.570 -0.060 0.000 2.315 102 I HA -0.166 4.007 4.170 0.005 0.000 0.248 102 I C 1.783 177.909 176.117 0.014 0.000 1.117 102 I CA 0.854 62.153 61.300 -0.002 0.000 1.404 102 I CB -0.002 38.015 38.000 0.029 0.000 1.071 102 I HN 0.050 nan 8.210 nan 0.000 0.419 103 L N -0.730 120.502 121.223 0.014 0.000 2.416 103 L HA -0.028 4.315 4.340 0.005 0.000 0.216 103 L C 2.234 179.164 176.870 0.100 0.000 1.098 103 L CA 0.021 54.927 54.840 0.110 0.000 0.840 103 L CB -0.041 42.179 42.059 0.267 0.000 0.981 103 L HN 0.184 nan 8.230 nan 0.000 0.462 104 L N 1.302 122.489 121.223 -0.059 0.000 2.021 104 L HA -0.167 4.176 4.340 0.005 0.000 0.215 104 L C -0.481 176.392 176.870 0.004 0.000 1.074 104 L CA 2.355 57.153 54.840 -0.071 0.000 0.760 104 L CB -1.295 40.596 42.059 -0.280 0.000 0.889 104 L HN 0.109 nan 8.230 nan 0.000 0.433 105 P HA -0.094 nan 4.420 nan 0.000 0.219 105 P C 1.591 178.805 177.300 -0.143 0.000 1.146 105 P CA 1.420 64.474 63.100 -0.077 0.000 0.808 105 P CB -0.019 31.629 31.700 -0.087 0.000 0.779 106 S N -2.133 113.445 115.700 -0.204 0.000 2.561 106 S HA 0.063 4.536 4.470 0.005 0.000 0.225 106 S C 0.801 175.203 174.600 -0.330 0.000 0.977 106 S CA 0.651 58.628 58.200 -0.373 0.000 0.926 106 S CB -0.677 62.236 63.200 -0.478 0.000 0.769 106 S HN 0.127 nan 8.310 nan 0.000 0.533 107 F N 1.414 121.361 119.950 -0.005 0.000 2.706 107 F HA 0.274 4.804 4.527 0.005 0.000 0.313 107 F C 1.284 177.115 175.800 0.052 0.000 1.096 107 F CA -0.633 57.400 58.000 0.055 0.000 1.219 107 F CB 0.048 39.038 39.000 -0.017 0.000 1.051 107 F HN 0.022 nan 8.300 nan 0.000 0.568 108 S N -0.601 115.180 115.700 0.134 0.000 2.608 108 S HA 0.043 4.516 4.470 0.005 0.000 0.261 108 S C 1.354 175.998 174.600 0.074 0.000 1.314 108 S CA -0.397 57.852 58.200 0.081 0.000 0.992 108 S CB 0.997 64.206 63.200 0.016 0.000 0.935 108 S HN 0.233 nan 8.310 nan 0.000 0.564 109 Q N 0.542 120.380 119.800 0.064 0.000 2.096 109 Q HA -0.188 4.155 4.340 0.005 0.000 0.204 109 Q C 2.231 178.240 176.000 0.014 0.000 0.982 109 Q CA 2.316 58.164 55.803 0.075 0.000 0.850 109 Q CB -0.746 28.047 28.738 0.091 0.000 0.901 109 Q HN 0.894 nan 8.270 nan 0.000 0.422 110 Q N -0.199 119.576 119.800 -0.040 0.000 2.112 110 Q HA -0.144 4.199 4.340 0.005 0.000 0.206 110 Q C 1.815 177.685 176.000 -0.216 0.000 0.987 110 Q CA 2.361 58.082 55.803 -0.137 0.000 0.858 110 Q CB -0.864 27.809 28.738 -0.108 0.000 0.905 110 Q HN 0.440 nan 8.270 nan 0.000 0.420 111 A N -0.029 122.683 122.820 -0.179 0.000 2.024 111 A HA -0.167 4.156 4.320 0.005 0.000 0.220 111 A C 1.897 179.276 177.584 -0.341 0.000 1.164 111 A CA 1.722 53.577 52.037 -0.302 0.000 0.643 111 A CB -0.544 18.307 19.000 -0.248 0.000 0.806 111 A HN 0.474 nan 8.150 nan 0.000 0.451 112 M N -0.265 119.251 119.600 -0.141 0.000 2.374 112 M HA -0.096 4.387 4.480 0.005 0.000 0.264 112 M C 1.715 177.864 176.300 -0.252 0.000 1.067 112 M CA 1.260 56.504 55.300 -0.094 0.000 1.103 112 M CB -1.095 31.438 32.600 -0.112 0.000 1.402 112 M HN 0.430 nan 8.290 nan 0.000 0.444 113 K N -0.122 119.983 120.400 -0.492 0.000 2.097 113 K HA -0.088 4.235 4.320 0.005 0.000 0.206 113 K C 2.124 178.555 176.600 -0.281 0.000 1.049 113 K CA 1.406 57.337 56.287 -0.594 0.000 0.933 113 K CB -0.453 31.625 32.500 -0.704 0.000 0.717 113 K HN 0.468 nan 8.250 nan 0.000 0.442 114 G N -0.136 108.468 108.800 -0.328 0.000 2.430 114 G HA2 -0.187 3.776 3.960 0.005 0.000 0.216 114 G HA3 -0.187 3.776 3.960 0.005 0.000 0.216 114 G C 0.987 175.764 174.900 -0.204 0.000 1.146 114 G CA 0.371 45.297 45.100 -0.289 0.000 0.793 114 G HN 0.195 nan 8.290 nan 0.000 0.537 115 Y N -0.153 120.122 120.300 -0.042 0.000 2.457 115 Y HA 0.051 4.604 4.550 0.005 0.000 0.292 115 Y C 2.384 178.287 175.900 0.004 0.000 1.125 115 Y CA 0.232 58.322 58.100 -0.017 0.000 1.254 115 Y CB -0.871 37.562 38.460 -0.045 0.000 1.012 115 Y HN 0.422 nan 8.280 nan 0.000 0.555 116 H N 0.273 119.393 119.070 0.085 0.000 2.319 116 H HA -0.228 4.332 4.556 0.006 0.000 0.297 116 H C 2.280 177.676 175.328 0.114 0.000 1.097 116 H CA 2.033 58.168 56.048 0.145 0.000 1.285 116 H CB -0.179 29.699 29.762 0.193 0.000 1.368 116 H HN 0.228 nan 8.280 nan 0.000 0.495 117 A N 0.427 123.310 122.820 0.106 0.000 1.908 117 A HA -0.217 4.106 4.320 0.005 0.000 0.218 117 A C 2.544 180.118 177.584 -0.016 0.000 1.181 117 A CA 2.024 54.079 52.037 0.030 0.000 0.627 117 A CB -0.733 18.307 19.000 0.066 0.000 0.818 117 A HN 0.571 nan 8.150 nan 0.000 0.445 118 M N -1.275 118.340 119.600 0.025 0.000 2.175 118 M HA -0.114 4.370 4.480 0.005 0.000 0.264 118 M C 2.371 178.670 176.300 -0.002 0.000 1.063 118 M CA 1.458 56.775 55.300 0.029 0.000 1.119 118 M CB -0.409 32.239 32.600 0.080 0.000 1.377 118 M HN 0.427 nan 8.290 nan 0.000 0.415 119 M N -0.607 118.972 119.600 -0.036 0.000 2.117 119 M HA -0.174 4.309 4.480 0.005 0.000 0.262 119 M C 2.158 178.389 176.300 -0.116 0.000 1.065 119 M CA 1.282 56.535 55.300 -0.080 0.000 1.114 119 M CB -0.511 32.020 32.600 -0.114 0.000 1.361 119 M HN 0.130 nan 8.290 nan 0.000 0.408 120 V N 0.523 120.320 119.914 -0.195 0.000 2.343 120 V HA -0.279 3.844 4.120 0.005 0.000 0.247 120 V C 2.180 178.224 176.094 -0.084 0.000 1.051 120 V CA 1.949 64.149 62.300 -0.167 0.000 1.036 120 V CB -0.796 30.911 31.823 -0.193 0.000 0.654 120 V HN 0.517 nan 8.190 nan 0.000 0.451 121 D N 0.493 120.861 120.400 -0.052 0.000 2.126 121 D HA -0.208 4.436 4.640 0.005 0.000 0.190 121 D C 2.043 178.336 176.300 -0.011 0.000 1.001 121 D CA 1.800 55.788 54.000 -0.020 0.000 0.841 121 D CB 0.006 40.807 40.800 0.001 0.000 0.949 121 D HN 0.316 nan 8.370 nan 0.000 0.446 122 I N 1.320 121.897 120.570 0.011 0.000 2.315 122 I HA -0.149 4.024 4.170 0.005 0.000 0.248 122 I C 2.739 178.849 176.117 -0.011 0.000 1.117 122 I CA 0.793 62.129 61.300 0.060 0.000 1.404 122 I CB -1.715 36.353 38.000 0.113 0.000 1.071 122 I HN -0.026 nan 8.210 nan 0.000 0.419 123 A N 0.824 123.610 122.820 -0.057 0.000 1.902 123 A HA -0.135 4.188 4.320 0.005 0.000 0.217 123 A C 2.568 180.043 177.584 -0.181 0.000 1.181 123 A CA 1.704 53.672 52.037 -0.115 0.000 0.623 123 A CB -0.955 17.989 19.000 -0.093 0.000 0.818 123 A HN 0.245 nan 8.150 nan 0.000 0.443 124 V N -0.005 119.821 119.914 -0.147 0.000 2.407 124 V HA -0.301 3.822 4.120 0.005 0.000 0.248 124 V C 2.615 178.563 176.094 -0.243 0.000 1.055 124 V CA 2.172 64.368 62.300 -0.174 0.000 1.049 124 V CB -0.817 30.939 31.823 -0.113 0.000 0.662 124 V HN 0.639 nan 8.190 nan 0.000 0.455 125 Q N -0.820 118.831 119.800 -0.248 0.000 2.124 125 Q HA -0.221 4.122 4.340 0.005 0.000 0.202 125 Q C 2.272 177.801 176.000 -0.785 0.000 0.977 125 Q CA 1.719 57.288 55.803 -0.389 0.000 0.850 125 Q CB -0.264 28.341 28.738 -0.221 0.000 0.901 125 Q HN 0.565 nan 8.270 nan 0.000 0.429 126 L N 0.105 120.829 121.223 -0.832 0.000 1.994 126 L HA -0.153 4.190 4.340 0.005 0.000 0.208 126 L C 2.160 178.486 176.870 -0.908 0.000 1.071 126 L CA 1.412 55.599 54.840 -1.088 0.000 0.745 126 L CB -0.534 41.068 42.059 -0.761 0.000 0.892 126 L HN -0.048 nan 8.230 nan 0.000 0.431 127 V N -0.046 119.541 119.914 -0.545 0.000 2.287 127 V HA -0.365 3.758 4.120 0.005 0.000 0.248 127 V C 2.625 178.654 176.094 -0.109 0.000 1.053 127 V CA 2.268 64.436 62.300 -0.221 0.000 1.027 127 V CB -0.794 30.888 31.823 -0.235 0.000 0.646 127 V HN 0.593 nan 8.190 nan 0.000 0.447 128 Q N -0.334 119.328 119.800 -0.230 0.000 2.124 128 Q HA -0.269 4.074 4.340 0.005 0.000 0.202 128 Q C 2.375 178.294 176.000 -0.135 0.000 0.977 128 Q CA 1.768 57.476 55.803 -0.158 0.000 0.850 128 Q CB -0.270 28.361 28.738 -0.178 0.000 0.901 128 Q HN 0.624 nan 8.270 nan 0.000 0.429 129 K N 0.225 120.462 120.400 -0.272 0.000 2.020 129 K HA -0.201 4.122 4.320 0.005 0.000 0.212 129 K C 1.706 178.346 176.600 0.067 0.000 1.050 129 K CA 1.641 57.821 56.287 -0.179 0.000 0.929 129 K CB -0.064 32.230 32.500 -0.343 0.000 0.714 129 K HN 0.216 nan 8.250 nan 0.000 0.443 130 W N 1.764 122.957 121.300 -0.178 0.000 2.402 130 W HA -0.050 4.612 4.660 0.003 0.000 0.286 130 W C 1.942 178.447 176.519 -0.023 0.000 1.221 130 W CA 0.374 57.584 57.345 -0.225 0.000 1.257 130 W CB -0.654 28.444 29.460 -0.602 0.000 1.120 130 W HN 0.221 nan 8.180 nan 0.000 0.551 131 E N 0.124 120.553 120.200 0.381 0.000 2.209 131 E HA -0.166 4.187 4.350 0.005 0.000 0.196 131 E C 1.768 178.440 176.600 0.119 0.000 0.993 131 E CA 1.076 57.643 56.400 0.278 0.000 0.819 131 E CB -0.277 29.502 29.700 0.132 0.000 0.745 131 E HN 0.393 nan 8.360 nan 0.000 0.477 132 R N -0.074 120.469 120.500 0.071 0.000 2.334 132 R HA 0.219 4.562 4.340 0.005 0.000 0.216 132 R C 0.646 176.949 176.300 0.006 0.000 0.905 132 R CA -0.195 55.917 56.100 0.020 0.000 1.064 132 R CB 0.309 30.603 30.300 -0.010 0.000 1.046 132 R HN 0.026 nan 8.270 nan 0.000 0.508 133 L N 1.721 122.949 121.223 0.007 0.000 2.439 133 L HA 0.073 4.417 4.340 0.005 0.000 0.269 133 L C 0.480 177.326 176.870 -0.038 0.000 1.179 133 L CA -0.218 54.600 54.840 -0.037 0.000 0.828 133 L CB 0.283 42.291 42.059 -0.086 0.000 1.106 133 L HN 0.130 nan 8.230 nan 0.000 0.467 134 N N 0.909 119.580 118.700 -0.049 0.000 2.424 134 N HA 0.119 4.863 4.740 0.005 0.000 0.257 134 N C 0.755 176.233 175.510 -0.054 0.000 1.250 134 N CA 0.175 53.200 53.050 -0.042 0.000 0.946 134 N CB 1.266 39.731 38.487 -0.037 0.000 1.175 134 N HN 0.728 nan 8.380 nan 0.000 0.477 135 A N 0.721 123.515 122.820 -0.042 0.000 1.978 135 A HA -0.202 4.121 4.320 0.005 0.000 0.220 135 A C 1.160 178.708 177.584 -0.061 0.000 1.170 135 A CA 1.822 53.830 52.037 -0.049 0.000 0.636 135 A CB -0.397 18.582 19.000 -0.033 0.000 0.810 135 A HN 0.778 nan 8.150 nan 0.000 0.448 136 D N -0.341 120.029 120.400 -0.049 0.000 2.349 136 D HA 0.074 4.717 4.640 0.005 0.000 0.224 136 D C 0.422 176.695 176.300 -0.045 0.000 1.029 136 D CA 0.154 54.130 54.000 -0.040 0.000 0.879 136 D CB -0.250 40.538 40.800 -0.019 0.000 0.906 136 D HN 0.573 nan 8.370 nan 0.000 0.528 137 E N 0.110 120.258 120.200 -0.086 0.000 2.254 137 E HA 0.309 4.662 4.350 0.005 0.000 0.261 137 E C 0.202 176.703 176.600 -0.165 0.000 1.051 137 E CA -0.787 55.533 56.400 -0.133 0.000 0.902 137 E CB 1.034 30.638 29.700 -0.160 0.000 1.168 137 E HN 0.365 nan 8.360 nan 0.000 0.423 138 H N -0.694 118.254 119.070 -0.204 0.000 2.908 138 H HA 0.518 5.078 4.556 0.006 0.000 0.350 138 H C -0.863 174.292 175.328 -0.288 0.000 1.217 138 H CA -1.025 54.848 56.048 -0.293 0.000 1.168 138 H CB 0.654 30.277 29.762 -0.232 0.000 1.891 138 H HN 0.311 nan 8.280 nan 0.000 0.566 139 I N 1.214 121.622 120.570 -0.271 0.000 2.359 139 I HA 0.114 4.287 4.170 0.005 0.000 0.294 139 I C -0.063 175.946 176.117 -0.181 0.000 0.987 139 I CA -0.381 60.680 61.300 -0.397 0.000 1.225 139 I CB 1.486 38.966 38.000 -0.866 0.000 1.366 139 I HN 0.450 nan 8.210 nan 0.000 0.466 140 E N 5.315 125.450 120.200 -0.109 0.000 2.046 140 E HA 0.150 4.503 4.350 0.005 0.000 0.279 140 E C 0.562 177.094 176.600 -0.112 0.000 0.989 140 E CA -0.307 56.048 56.400 -0.076 0.000 0.798 140 E CB 1.616 31.309 29.700 -0.011 0.000 1.086 140 E HN 0.448 nan 8.360 nan 0.000 0.399 141 V N 5.803 125.558 119.914 -0.265 0.000 2.229 141 V HA -0.151 3.972 4.120 0.005 0.000 0.243 141 V C -0.845 175.211 176.094 -0.063 0.000 1.042 141 V CA 1.578 63.736 62.300 -0.236 0.000 1.000 141 V CB -1.079 30.387 31.823 -0.594 0.000 0.637 141 V HN 0.626 nan 8.190 nan 0.000 0.446 142 P HA -0.151 nan 4.420 nan 0.000 0.218 142 P C 1.277 178.549 177.300 -0.047 0.000 1.148 142 P CA 1.423 64.486 63.100 -0.061 0.000 0.822 142 P CB 0.099 31.742 31.700 -0.095 0.000 0.784 143 E N 0.226 120.406 120.200 -0.032 0.000 2.038 143 E HA -0.171 4.182 4.350 0.005 0.000 0.195 143 E C 1.904 178.508 176.600 0.008 0.000 1.000 143 E CA 1.470 57.858 56.400 -0.019 0.000 0.803 143 E CB -0.842 28.858 29.700 -0.000 0.000 0.750 143 E HN 0.223 nan 8.360 nan 0.000 0.448 144 D N -0.715 119.745 120.400 0.100 0.000 2.183 144 D HA -0.079 4.564 4.640 0.005 0.000 0.203 144 D C 1.716 178.109 176.300 0.155 0.000 0.969 144 D CA 0.717 54.849 54.000 0.220 0.000 0.842 144 D CB -0.014 41.057 40.800 0.453 0.000 0.957 144 D HN 0.116 nan 8.370 nan 0.000 0.484 145 M N 0.242 119.902 119.600 0.100 0.000 2.175 145 M HA -0.072 4.411 4.480 0.005 0.000 0.264 145 M C 2.050 178.344 176.300 -0.010 0.000 1.063 145 M CA 1.072 56.407 55.300 0.059 0.000 1.119 145 M CB -1.216 31.413 32.600 0.050 0.000 1.377 145 M HN -0.068 nan 8.290 nan 0.000 0.415 146 T N 0.185 114.692 114.554 -0.079 0.000 2.777 146 T HA -0.068 4.285 4.350 0.005 0.000 0.266 146 T C 1.998 176.585 174.700 -0.189 0.000 1.040 146 T CA 1.001 62.986 62.100 -0.193 0.000 1.141 146 T CB -0.124 68.552 68.868 -0.320 0.000 0.868 146 T HN 0.366 nan 8.240 nan 0.000 0.444 147 R N 0.517 120.892 120.500 -0.208 0.000 2.083 147 R HA -0.033 4.310 4.340 0.005 0.000 0.237 147 R C 2.489 178.594 176.300 -0.325 0.000 1.137 147 R CA 1.253 57.114 56.100 -0.397 0.000 0.951 147 R CB -0.670 29.148 30.300 -0.802 0.000 0.851 147 R HN 0.321 nan 8.270 nan 0.000 0.434 148 L N 0.830 121.992 121.223 -0.103 0.000 2.017 148 L HA -0.180 4.163 4.340 0.005 0.000 0.208 148 L C 2.502 179.402 176.870 0.049 0.000 1.073 148 L CA 2.136 57.028 54.840 0.086 0.000 0.745 148 L CB -0.479 41.678 42.059 0.164 0.000 0.894 148 L HN 0.318 nan 8.230 nan 0.000 0.432 149 T N -2.205 112.364 114.554 0.025 0.000 2.857 149 T HA -0.186 4.167 4.350 0.005 0.000 0.266 149 T C 1.834 176.572 174.700 0.063 0.000 1.048 149 T CA 1.130 63.271 62.100 0.068 0.000 1.139 149 T CB -0.649 68.260 68.868 0.069 0.000 0.874 149 T HN 0.302 nan 8.240 nan 0.000 0.455 150 L N 1.970 123.189 121.223 -0.007 0.000 2.017 150 L HA -0.001 4.343 4.340 0.005 0.000 0.208 150 L C 1.863 178.737 176.870 0.005 0.000 1.073 150 L CA 2.056 56.878 54.840 -0.030 0.000 0.745 150 L CB -0.927 41.062 42.059 -0.116 0.000 0.894 150 L HN 0.065 nan 8.230 nan 0.000 0.432 151 D N -1.064 119.347 120.400 0.020 0.000 2.144 151 D HA -0.158 4.485 4.640 0.005 0.000 0.199 151 D C 2.089 178.470 176.300 0.135 0.000 0.984 151 D CA 1.686 55.768 54.000 0.137 0.000 0.834 151 D CB -0.234 40.625 40.800 0.097 0.000 0.955 151 D HN 0.395 nan 8.370 nan 0.000 0.465 152 T N 0.443 115.068 114.554 0.118 0.000 2.737 152 T HA -0.127 4.226 4.350 0.005 0.000 0.265 152 T C 1.918 176.716 174.700 0.163 0.000 1.038 152 T CA 0.480 62.663 62.100 0.138 0.000 1.144 152 T CB -0.228 68.730 68.868 0.150 0.000 0.866 152 T HN 0.072 nan 8.240 nan 0.000 0.434 153 I N 1.614 122.277 120.570 0.154 0.000 2.394 153 I HA 0.042 4.215 4.170 0.005 0.000 0.251 153 I C 2.391 178.512 176.117 0.006 0.000 1.136 153 I CA 0.843 62.178 61.300 0.059 0.000 1.425 153 I CB -0.795 37.215 38.000 0.017 0.000 1.079 153 I HN 0.244 nan 8.210 nan 0.000 0.425 154 G N 0.282 109.119 108.800 0.061 0.000 2.418 154 G HA2 -0.245 3.718 3.960 0.005 0.000 0.217 154 G HA3 -0.245 3.718 3.960 0.005 0.000 0.217 154 G C 1.571 176.216 174.900 -0.426 0.000 1.158 154 G CA 0.980 45.976 45.100 -0.173 0.000 0.771 154 G HN 0.389 nan 8.290 nan 0.000 0.545 155 L N 0.649 121.786 121.223 -0.143 0.000 2.023 155 L HA 0.068 4.411 4.340 0.005 0.000 0.205 155 L C 2.847 179.682 176.870 -0.057 0.000 1.073 155 L CA 1.353 56.127 54.840 -0.110 0.000 0.745 155 L CB -0.826 41.219 42.059 -0.024 0.000 0.900 155 L HN 0.280 nan 8.230 nan 0.000 0.435 156 C N -0.305 119.000 119.300 0.009 0.000 2.419 156 C HA 0.001 4.464 4.460 0.005 0.000 0.281 156 C C 2.676 177.658 174.990 -0.014 0.000 1.336 156 C CA 0.488 59.533 59.018 0.046 0.000 1.770 156 C CB -1.915 25.807 27.740 -0.029 0.000 1.929 156 C HN 0.726 nan 8.230 nan 0.000 0.509 157 G N 0.256 109.017 108.800 -0.065 0.000 2.396 157 G HA2 0.067 4.030 3.960 0.005 0.000 0.214 157 G HA3 0.067 4.030 3.960 0.005 0.000 0.214 157 G C 0.802 175.892 174.900 0.317 0.000 1.166 157 G CA 1.143 46.319 45.100 0.127 0.000 0.793 157 G HN 0.642 nan 8.290 nan 0.000 0.533 158 F N -2.557 117.438 119.950 0.074 0.000 2.779 158 F HA 0.414 4.944 4.527 0.005 0.000 0.345 158 F C 0.040 175.876 175.800 0.060 0.000 1.270 158 F CA -1.175 56.858 58.000 0.054 0.000 1.074 158 F CB -0.969 38.039 39.000 0.013 0.000 1.268 158 F HN 0.028 nan 8.300 nan 0.000 0.508 159 N N 1.457 120.104 118.700 -0.088 0.000 2.740 159 N HA -0.304 4.439 4.740 0.005 0.000 0.248 159 N C -1.185 174.281 175.510 -0.074 0.000 1.062 159 N CA 0.870 53.887 53.050 -0.054 0.000 0.704 159 N CB -1.466 37.036 38.487 0.025 0.000 0.968 159 N HN 0.772 nan 8.380 nan 0.000 0.547 160 Y N 0.261 120.314 120.300 -0.411 0.000 2.393 160 Y HA 0.570 5.123 4.550 0.005 0.000 0.341 160 Y C 0.022 175.670 175.900 -0.420 0.000 0.988 160 Y CA -1.016 56.834 58.100 -0.417 0.000 1.078 160 Y CB 1.050 39.175 38.460 -0.559 0.000 1.203 160 Y HN 0.040 nan 8.280 nan 0.000 0.453 161 R N 6.109 125.990 120.500 -1.032 0.000 2.215 161 R HA 0.190 4.533 4.340 0.005 0.000 0.337 161 R C -0.103 175.738 176.300 -0.764 0.000 1.010 161 R CA -0.290 55.432 56.100 -0.631 0.000 0.871 161 R CB 0.331 30.402 30.300 -0.381 0.000 1.134 161 R HN 0.796 nan 8.270 nan 0.000 0.477 162 F N 1.340 121.146 119.950 -0.241 0.000 2.365 162 F HA -0.096 4.434 4.527 0.004 0.000 0.300 162 F C 0.877 176.699 175.800 0.036 0.000 1.090 162 F CA 0.447 58.439 58.000 -0.012 0.000 1.408 162 F CB 0.022 39.051 39.000 0.048 0.000 1.060 162 F HN 0.530 nan 8.300 nan 0.000 0.534 163 N N 0.085 118.886 118.700 0.169 0.000 2.740 163 N HA -0.200 4.543 4.740 0.005 0.000 0.248 163 N C 1.024 176.699 175.510 0.275 0.000 1.062 163 N CA 0.836 54.026 53.050 0.232 0.000 0.704 163 N CB -1.415 37.117 38.487 0.075 0.000 0.968 163 N HN 0.160 nan 8.380 nan 0.000 0.547 164 S N -0.915 114.858 115.700 0.123 0.000 2.419 164 S HA -0.025 4.448 4.470 0.005 0.000 0.233 164 S C 1.226 175.732 174.600 -0.157 0.000 1.016 164 S CA 0.615 58.778 58.200 -0.062 0.000 0.974 164 S CB -0.094 62.953 63.200 -0.255 0.000 0.786 164 S HN 0.426 nan 8.310 nan 0.000 0.492 165 F N -0.163 119.837 119.950 0.084 0.000 2.816 165 F HA 0.192 4.721 4.527 0.003 0.000 0.302 165 F C 0.888 176.562 175.800 -0.210 0.000 1.178 165 F CA -0.006 57.946 58.000 -0.081 0.000 1.421 165 F CB -0.476 38.418 39.000 -0.175 0.000 1.114 165 F HN 0.234 nan 8.300 nan 0.000 0.573 166 Y N -0.531 119.855 120.300 0.144 0.000 2.453 166 Y HA 0.224 4.775 4.550 0.002 0.000 0.247 166 Y C 0.808 176.752 175.900 0.074 0.000 1.124 166 Y CA -0.604 57.556 58.100 0.100 0.000 1.243 166 Y CB 0.349 38.856 38.460 0.078 0.000 1.213 166 Y HN -0.160 nan 8.280 nan 0.000 0.523 167 R N -1.066 119.547 120.500 0.188 0.000 2.740 167 R HA 0.408 4.751 4.340 0.005 0.000 0.282 167 R C -0.629 175.723 176.300 0.087 0.000 0.969 167 R CA -0.624 55.557 56.100 0.136 0.000 0.918 167 R CB 1.438 31.824 30.300 0.143 0.000 1.175 167 R HN -0.166 nan 8.270 nan 0.000 0.464 168 D N 0.636 121.080 120.400 0.072 0.000 2.084 168 D HA -0.076 4.567 4.640 0.005 0.000 0.199 168 D C 0.041 176.370 176.300 0.048 0.000 0.981 168 D CA 1.518 55.548 54.000 0.051 0.000 0.841 168 D CB 0.191 41.017 40.800 0.043 0.000 0.997 168 D HN 0.388 nan 8.370 nan 0.000 0.454 169 Q N 0.892 120.723 119.800 0.052 0.000 2.256 169 Q HA 0.343 4.686 4.340 0.005 0.000 0.257 169 Q C -2.273 173.771 176.000 0.074 0.000 0.936 169 Q CA -2.242 53.591 55.803 0.051 0.000 0.903 169 Q CB 0.935 29.697 28.738 0.039 0.000 1.263 169 Q HN 0.057 nan 8.270 nan 0.000 0.440 170 P HA -0.167 nan 4.420 nan 0.000 0.263 170 P C 0.098 177.507 177.300 0.180 0.000 1.162 170 P CA 0.430 63.601 63.100 0.118 0.000 0.758 170 P CB 0.271 32.025 31.700 0.090 0.000 0.773 171 H N 5.551 124.721 119.070 0.166 0.000 3.134 171 H HA -0.095 4.465 4.556 0.006 0.000 0.326 171 H C -1.354 174.102 175.328 0.213 0.000 1.017 171 H CA -0.519 55.683 56.048 0.255 0.000 1.359 171 H CB 0.134 30.188 29.762 0.488 0.000 1.300 171 H HN 0.235 nan 8.280 nan 0.000 0.596 172 P HA -0.150 nan 4.420 nan 0.000 0.221 172 P C 1.427 178.898 177.300 0.284 0.000 1.145 172 P CA 0.988 64.173 63.100 0.142 0.000 0.795 172 P CB -0.203 31.503 31.700 0.010 0.000 0.775 173 F N 0.245 120.493 119.950 0.498 0.000 2.146 173 F HA -0.132 4.397 4.527 0.004 0.000 0.298 173 F C 1.980 177.847 175.800 0.112 0.000 1.096 173 F CA 1.374 59.548 58.000 0.289 0.000 1.275 173 F CB -0.596 38.602 39.000 0.330 0.000 1.008 173 F HN -0.247 nan 8.300 nan 0.000 0.480 174 I N -0.308 120.416 120.570 0.257 0.000 2.113 174 I HA -0.339 3.834 4.170 0.005 0.000 0.238 174 I C 2.285 178.326 176.117 -0.126 0.000 1.070 174 I CA 1.829 63.123 61.300 -0.010 0.000 1.332 174 I CB -1.197 36.825 38.000 0.037 0.000 1.044 174 I HN 0.092 nan 8.210 nan 0.000 0.402 175 T N 0.173 114.713 114.554 -0.024 0.000 2.653 175 T HA -0.226 4.127 4.350 0.005 0.000 0.268 175 T C 2.121 176.741 174.700 -0.133 0.000 1.035 175 T CA 2.103 64.169 62.100 -0.056 0.000 1.154 175 T CB -0.292 68.573 68.868 -0.006 0.000 0.862 175 T HN 0.271 nan 8.240 nan 0.000 0.441 176 S N 0.384 115.972 115.700 -0.187 0.000 2.387 176 S HA 0.084 4.557 4.470 0.005 0.000 0.226 176 S C 1.978 176.334 174.600 -0.406 0.000 1.026 176 S CA 0.891 58.929 58.200 -0.269 0.000 0.972 176 S CB -0.295 62.732 63.200 -0.288 0.000 0.814 176 S HN 0.468 nan 8.310 nan 0.000 0.477 177 M N 0.986 120.266 119.600 -0.533 0.000 2.132 177 M HA -0.080 4.403 4.480 0.005 0.000 0.263 177 M C 1.848 177.922 176.300 -0.376 0.000 1.065 177 M CA 1.434 56.403 55.300 -0.552 0.000 1.122 177 M CB -0.228 32.042 32.600 -0.551 0.000 1.365 177 M HN 0.138 nan 8.290 nan 0.000 0.411 178 V N 0.609 120.332 119.914 -0.318 0.000 2.295 178 V HA -0.277 3.846 4.120 0.005 0.000 0.246 178 V C 2.513 178.530 176.094 -0.129 0.000 1.049 178 V CA 2.212 64.384 62.300 -0.213 0.000 1.024 178 V CB -0.942 30.772 31.823 -0.182 0.000 0.648 178 V HN 0.548 nan 8.190 nan 0.000 0.447 179 R N 0.014 120.434 120.500 -0.133 0.000 2.120 179 R HA -0.146 4.197 4.340 0.005 0.000 0.234 179 R C 2.252 178.522 176.300 -0.049 0.000 1.123 179 R CA 1.528 57.582 56.100 -0.077 0.000 0.975 179 R CB -0.349 29.911 30.300 -0.067 0.000 0.866 179 R HN 0.505 nan 8.270 nan 0.000 0.446 180 A N 0.977 123.708 122.820 -0.148 0.000 1.898 180 A HA -0.114 4.209 4.320 0.005 0.000 0.216 180 A C 2.155 179.761 177.584 0.035 0.000 1.181 180 A CA 1.016 52.976 52.037 -0.129 0.000 0.620 180 A CB -0.456 18.021 19.000 -0.870 0.000 0.819 180 A HN 0.324 nan 8.150 nan 0.000 0.442 181 L N -0.507 120.711 121.223 -0.009 0.000 2.083 181 L HA -0.188 4.155 4.340 0.005 0.000 0.209 181 L C 2.100 179.052 176.870 0.137 0.000 1.083 181 L CA 1.363 56.334 54.840 0.219 0.000 0.752 181 L CB -0.525 41.628 42.059 0.157 0.000 0.899 181 L HN 0.307 nan 8.230 nan 0.000 0.433 182 D N -0.360 120.068 120.400 0.046 0.000 2.097 182 D HA -0.217 4.426 4.640 0.005 0.000 0.195 182 D C 2.039 178.316 176.300 -0.039 0.000 0.989 182 D CA 1.196 55.202 54.000 0.009 0.000 0.827 182 D CB 0.008 40.800 40.800 -0.013 0.000 0.966 182 D HN 0.243 nan 8.370 nan 0.000 0.456 183 E N 1.107 121.259 120.200 -0.080 0.000 2.058 183 E HA -0.142 4.211 4.350 0.005 0.000 0.194 183 E C 1.888 178.298 176.600 -0.317 0.000 0.997 183 E CA 1.634 57.869 56.400 -0.275 0.000 0.801 183 E CB -0.387 29.010 29.700 -0.504 0.000 0.746 183 E HN 0.145 nan 8.360 nan 0.000 0.450 184 A N 0.490 123.252 122.820 -0.096 0.000 1.917 184 A HA -0.222 4.102 4.320 0.005 0.000 0.219 184 A C 2.196 179.796 177.584 0.026 0.000 1.182 184 A CA 2.280 54.332 52.037 0.025 0.000 0.633 184 A CB -0.539 18.679 19.000 0.362 0.000 0.819 184 A HN 0.332 nan 8.150 nan 0.000 0.448 185 M N -0.249 119.380 119.600 0.048 0.000 2.200 185 M HA -0.044 4.439 4.480 0.005 0.000 0.265 185 M C 1.607 177.896 176.300 -0.019 0.000 1.066 185 M CA 1.039 56.371 55.300 0.054 0.000 1.127 185 M CB -1.667 30.970 32.600 0.061 0.000 1.379 185 M HN 0.379 nan 8.290 nan 0.000 0.420 186 N N 1.034 119.679 118.700 -0.092 0.000 2.188 186 N HA -0.108 4.635 4.740 0.005 0.000 0.184 186 N C 1.567 176.946 175.510 -0.218 0.000 1.018 186 N CA 1.035 54.001 53.050 -0.139 0.000 0.858 186 N CB -0.284 38.107 38.487 -0.160 0.000 0.989 186 N HN 0.393 nan 8.380 nan 0.000 0.426 187 K N 0.691 120.887 120.400 -0.340 0.000 2.160 187 K HA -0.067 4.256 4.320 0.005 0.000 0.206 187 K C 1.823 178.290 176.600 -0.222 0.000 1.047 187 K CA 0.707 56.709 56.287 -0.475 0.000 0.930 187 K CB -0.194 31.722 32.500 -0.973 0.000 0.720 187 K HN 0.187 nan 8.250 nan 0.000 0.450 188 L N 0.669 121.883 121.223 -0.015 0.000 2.353 188 L HA -0.194 4.149 4.340 0.005 0.000 0.220 188 L C 1.813 178.719 176.870 0.059 0.000 1.133 188 L CA 1.137 56.068 54.840 0.151 0.000 0.798 188 L CB -0.187 41.966 42.059 0.157 0.000 0.922 188 L HN 0.249 nan 8.230 nan 0.000 0.445 189 Q N -0.642 119.145 119.800 -0.021 0.000 2.247 189 Q HA 0.147 4.490 4.340 0.005 0.000 0.211 189 Q C 0.141 176.118 176.000 -0.038 0.000 0.861 189 Q CA -0.128 55.667 55.803 -0.015 0.000 0.949 189 Q CB 0.660 29.383 28.738 -0.025 0.000 1.115 189 Q HN 0.376 nan 8.270 nan 0.000 0.507 190 R N 0.453 120.893 120.500 -0.099 0.000 2.216 190 R HA 0.309 4.653 4.340 0.005 0.000 0.332 190 R C 0.719 177.014 176.300 -0.007 0.000 1.056 190 R CA -0.093 55.936 56.100 -0.119 0.000 0.901 190 R CB 0.895 30.953 30.300 -0.402 0.000 1.039 190 R HN 0.114 nan 8.270 nan 0.000 0.456 191 A N 3.940 126.794 122.820 0.056 0.000 1.898 191 A HA -0.117 4.206 4.320 0.005 0.000 0.216 191 A C 0.315 177.949 177.584 0.082 0.000 1.181 191 A CA 1.041 53.119 52.037 0.068 0.000 0.620 191 A CB -0.093 18.947 19.000 0.068 0.000 0.819 191 A HN 0.776 nan 8.150 nan 0.000 0.442 192 N N -0.373 118.406 118.700 0.131 0.000 2.776 192 N HA 0.358 5.101 4.740 0.005 0.000 0.245 192 N C -2.550 173.093 175.510 0.221 0.000 1.121 192 N CA -1.373 51.762 53.050 0.141 0.000 0.852 192 N CB 1.608 40.165 38.487 0.116 0.000 1.142 192 N HN 0.034 nan 8.380 nan 0.000 0.514 193 P HA -0.146 nan 4.420 nan 0.000 0.218 193 P C 0.073 177.480 177.300 0.179 0.000 1.148 193 P CA 1.228 64.358 63.100 0.050 0.000 0.822 193 P CB 0.286 31.981 31.700 -0.009 0.000 0.784 194 D N -1.187 119.301 120.400 0.146 0.000 2.358 194 D HA 0.010 4.653 4.640 0.005 0.000 0.224 194 D C 0.205 176.561 176.300 0.094 0.000 1.123 194 D CA 0.153 54.220 54.000 0.113 0.000 0.833 194 D CB -0.305 40.537 40.800 0.069 0.000 0.946 194 D HN 0.229 nan 8.370 nan 0.000 0.505 195 D N 1.329 121.798 120.400 0.116 0.000 2.389 195 D HA 0.007 4.650 4.640 0.005 0.000 0.247 195 D C -1.484 174.755 176.300 -0.102 0.000 1.128 195 D CA -1.653 52.328 54.000 -0.031 0.000 0.884 195 D CB 2.238 42.958 40.800 -0.132 0.000 1.194 195 D HN -0.138 nan 8.370 nan 0.000 0.441 196 P HA -0.174 nan 4.420 nan 0.000 0.218 196 P C 0.809 178.028 177.300 -0.136 0.000 1.147 196 P CA 1.280 64.329 63.100 -0.084 0.000 0.827 196 P CB 0.134 31.792 31.700 -0.070 0.000 0.778 197 A N -2.049 120.599 122.820 -0.288 0.000 2.121 197 A HA -0.165 4.158 4.320 0.005 0.000 0.218 197 A C 1.209 178.636 177.584 -0.261 0.000 1.154 197 A CA 1.144 52.981 52.037 -0.333 0.000 0.679 197 A CB -1.370 17.341 19.000 -0.481 0.000 0.795 197 A HN 0.187 nan 8.150 nan 0.000 0.458 198 Y N 0.027 120.307 120.300 -0.032 0.000 2.457 198 Y HA 0.095 4.648 4.550 0.005 0.000 0.263 198 Y C 1.363 177.239 175.900 -0.039 0.000 1.164 198 Y CA -0.709 57.363 58.100 -0.047 0.000 1.274 198 Y CB -0.301 38.121 38.460 -0.063 0.000 1.097 198 Y HN 0.259 nan 8.280 nan 0.000 0.523 199 D N 0.528 120.975 120.400 0.077 0.000 2.097 199 D HA -0.194 4.449 4.640 0.005 0.000 0.195 199 D C 2.036 178.365 176.300 0.047 0.000 0.989 199 D CA 1.512 55.543 54.000 0.051 0.000 0.827 199 D CB 0.007 40.820 40.800 0.022 0.000 0.966 199 D HN 0.315 nan 8.370 nan 0.000 0.456 200 E N 0.991 121.214 120.200 0.038 0.000 2.204 200 E HA -0.111 4.242 4.350 0.005 0.000 0.194 200 E C 1.562 178.186 176.600 0.040 0.000 0.989 200 E CA 0.837 57.257 56.400 0.033 0.000 0.824 200 E CB -0.189 29.524 29.700 0.021 0.000 0.756 200 E HN 0.183 nan 8.360 nan 0.000 0.477 201 N N 0.656 119.384 118.700 0.047 0.000 2.084 201 N HA -0.154 4.589 4.740 0.005 0.000 0.190 201 N C 1.561 177.085 175.510 0.024 0.000 1.030 201 N CA 1.551 54.609 53.050 0.013 0.000 0.849 201 N CB -0.181 38.295 38.487 -0.018 0.000 1.012 201 N HN 0.257 nan 8.380 nan 0.000 0.423 202 K N 0.810 121.235 120.400 0.042 0.000 2.148 202 K HA -0.025 4.298 4.320 0.005 0.000 0.204 202 K C 2.179 178.857 176.600 0.130 0.000 1.050 202 K CA 0.468 56.812 56.287 0.095 0.000 0.942 202 K CB 0.040 32.584 32.500 0.073 0.000 0.724 202 K HN 0.120 nan 8.250 nan 0.000 0.446 203 R N 1.182 121.732 120.500 0.083 0.000 2.062 203 R HA -0.155 4.188 4.340 0.005 0.000 0.229 203 R C 2.271 178.611 176.300 0.067 0.000 1.128 203 R CA 1.485 57.624 56.100 0.064 0.000 0.960 203 R CB 0.001 30.325 30.300 0.041 0.000 0.855 203 R HN 0.050 nan 8.270 nan 0.000 0.432 204 Q N -0.015 119.827 119.800 0.070 0.000 2.170 204 Q HA -0.163 4.180 4.340 0.005 0.000 0.203 204 Q C 1.649 177.714 176.000 0.108 0.000 0.976 204 Q CA 1.540 57.380 55.803 0.063 0.000 0.858 204 Q CB -0.473 28.294 28.738 0.049 0.000 0.907 204 Q HN 0.299 nan 8.270 nan 0.000 0.433 205 F N 0.391 120.310 119.950 -0.052 0.000 2.102 205 F HA -0.176 4.354 4.527 0.005 0.000 0.298 205 F C 1.964 177.730 175.800 -0.057 0.000 1.105 205 F CA 1.464 59.424 58.000 -0.067 0.000 1.239 205 F CB -0.290 38.681 39.000 -0.048 0.000 0.991 205 F HN 0.136 nan 8.300 nan 0.000 0.474 206 Q N 0.334 120.147 119.800 0.022 0.000 2.016 206 Q HA -0.236 4.107 4.340 0.005 0.000 0.200 206 Q C 2.259 178.211 176.000 -0.080 0.000 0.978 206 Q CA 1.741 57.503 55.803 -0.068 0.000 0.833 206 Q CB -1.064 27.674 28.738 0.001 0.000 0.895 206 Q HN 0.583 nan 8.270 nan 0.000 0.427 207 E N 0.728 120.905 120.200 -0.038 0.000 2.086 207 E HA -0.247 4.106 4.350 0.005 0.000 0.200 207 E C 1.202 177.752 176.600 -0.084 0.000 1.012 207 E CA 1.609 57.983 56.400 -0.043 0.000 0.812 207 E CB 0.120 29.808 29.700 -0.020 0.000 0.743 207 E HN 0.270 nan 8.360 nan 0.000 0.453 208 D N 0.287 120.616 120.400 -0.120 0.000 2.097 208 D HA -0.126 4.517 4.640 0.005 0.000 0.197 208 D C 2.138 178.275 176.300 -0.271 0.000 0.984 208 D CA 0.913 54.796 54.000 -0.195 0.000 0.826 208 D CB -0.271 40.404 40.800 -0.209 0.000 0.973 208 D HN 0.329 nan 8.370 nan 0.000 0.460 209 I N 1.025 121.403 120.570 -0.320 0.000 2.226 209 I HA -0.235 3.938 4.170 0.005 0.000 0.245 209 I C 2.248 178.278 176.117 -0.145 0.000 1.100 209 I CA 0.982 62.105 61.300 -0.294 0.000 1.374 209 I CB -0.073 37.726 38.000 -0.336 0.000 1.057 209 I HN -0.071 nan 8.210 nan 0.000 0.413 210 K N 0.431 120.765 120.400 -0.110 0.000 2.097 210 K HA -0.083 4.240 4.320 0.005 0.000 0.205 210 K C 2.109 178.692 176.600 -0.028 0.000 1.050 210 K CA 0.999 57.254 56.287 -0.053 0.000 0.938 210 K CB -0.599 31.878 32.500 -0.039 0.000 0.718 210 K HN 0.222 nan 8.250 nan 0.000 0.442 211 V N 1.889 121.774 119.914 -0.048 0.000 2.392 211 V HA -0.255 3.868 4.120 0.005 0.000 0.249 211 V C 2.436 178.582 176.094 0.087 0.000 1.059 211 V CA 1.581 63.882 62.300 0.003 0.000 1.051 211 V CB -0.409 31.395 31.823 -0.032 0.000 0.658 211 V HN 0.288 nan 8.190 nan 0.000 0.455 212 M N -0.030 119.559 119.600 -0.018 0.000 2.062 212 M HA -0.149 4.334 4.480 0.005 0.000 0.259 212 M C 2.168 178.627 176.300 0.266 0.000 1.076 212 M CA 1.900 57.291 55.300 0.153 0.000 1.122 212 M CB -0.742 31.777 32.600 -0.135 0.000 1.312 212 M HN 0.329 nan 8.290 nan 0.000 0.412 213 N N 0.781 119.535 118.700 0.090 0.000 2.272 213 N HA -0.150 4.593 4.740 0.005 0.000 0.185 213 N C 1.104 176.618 175.510 0.007 0.000 1.014 213 N CA 1.270 54.339 53.050 0.032 0.000 0.870 213 N CB -0.527 37.958 38.487 -0.003 0.000 0.975 213 N HN 0.322 nan 8.380 nan 0.000 0.433 214 D N 0.038 120.456 120.400 0.031 0.000 2.137 214 D HA -0.027 4.616 4.640 0.005 0.000 0.202 214 D C 1.993 178.289 176.300 -0.005 0.000 0.970 214 D CA 0.171 54.177 54.000 0.009 0.000 0.837 214 D CB -0.348 40.465 40.800 0.022 0.000 0.981 214 D HN 0.080 nan 8.370 nan 0.000 0.475 215 L N 0.529 121.776 121.223 0.040 0.000 1.989 215 L HA -0.168 4.175 4.340 0.005 0.000 0.211 215 L C 2.150 178.899 176.870 -0.201 0.000 1.071 215 L CA 1.506 56.303 54.840 -0.072 0.000 0.749 215 L CB -0.406 41.614 42.059 -0.066 0.000 0.890 215 L HN -0.093 nan 8.230 nan 0.000 0.431 216 V N -0.581 119.229 119.914 -0.174 0.000 2.323 216 V HA -0.220 3.903 4.120 0.005 0.000 0.244 216 V C 2.221 178.189 176.094 -0.210 0.000 1.041 216 V CA 1.789 63.924 62.300 -0.274 0.000 1.025 216 V CB -0.799 30.896 31.823 -0.213 0.000 0.656 216 V HN 0.401 nan 8.190 nan 0.000 0.451 217 D N -0.066 120.252 120.400 -0.136 0.000 2.144 217 D HA -0.167 4.476 4.640 0.005 0.000 0.199 217 D C 2.149 178.386 176.300 -0.105 0.000 0.984 217 D CA 1.196 55.125 54.000 -0.118 0.000 0.834 217 D CB -0.161 40.585 40.800 -0.090 0.000 0.955 217 D HN 0.249 nan 8.370 nan 0.000 0.465 218 K N 0.574 120.914 120.400 -0.100 0.000 2.062 218 K HA 0.051 4.374 4.320 0.005 0.000 0.205 218 K C 2.034 178.575 176.600 -0.099 0.000 1.051 218 K CA 0.572 56.810 56.287 -0.082 0.000 0.941 218 K CB -0.422 32.039 32.500 -0.063 0.000 0.719 218 K HN 0.117 nan 8.250 nan 0.000 0.440 219 I N 0.295 120.771 120.570 -0.157 0.000 2.286 219 I HA -0.275 3.898 4.170 0.005 0.000 0.248 219 I C 1.969 178.013 176.117 -0.123 0.000 1.115 219 I CA 1.167 62.368 61.300 -0.166 0.000 1.392 219 I CB -0.161 37.645 38.000 -0.324 0.000 1.065 219 I HN 0.144 nan 8.210 nan 0.000 0.418 220 I N 0.473 120.959 120.570 -0.140 0.000 2.202 220 I HA -0.251 3.922 4.170 0.005 0.000 0.242 220 I C 2.780 178.860 176.117 -0.062 0.000 1.091 220 I CA 1.301 62.542 61.300 -0.098 0.000 1.368 220 I CB -0.476 37.458 38.000 -0.110 0.000 1.058 220 I HN 0.151 nan 8.210 nan 0.000 0.410 221 A N 0.568 123.351 122.820 -0.063 0.000 1.877 221 A HA -0.231 4.092 4.320 0.005 0.000 0.216 221 A C 1.937 179.502 177.584 -0.031 0.000 1.186 221 A CA 2.025 54.036 52.037 -0.043 0.000 0.620 221 A CB -0.640 18.335 19.000 -0.042 0.000 0.822 221 A HN 0.325 nan 8.150 nan 0.000 0.443 222 D N -0.653 119.728 120.400 -0.032 0.000 2.116 222 D HA -0.183 4.460 4.640 0.005 0.000 0.193 222 D C 2.088 178.383 176.300 -0.009 0.000 0.998 222 D CA 1.688 55.677 54.000 -0.017 0.000 0.836 222 D CB -0.265 40.528 40.800 -0.013 0.000 0.951 222 D HN 0.368 nan 8.370 nan 0.000 0.449 223 R N 1.174 121.668 120.500 -0.010 0.000 2.075 223 R HA -0.007 4.337 4.340 0.005 0.000 0.232 223 R C 1.902 178.199 176.300 -0.006 0.000 1.126 223 R CA 1.301 57.402 56.100 0.001 0.000 0.963 223 R CB -0.105 30.201 30.300 0.011 0.000 0.858 223 R HN 0.064 nan 8.270 nan 0.000 0.435 224 K N -0.548 119.844 120.400 -0.013 0.000 2.103 224 K HA -0.077 4.246 4.320 0.005 0.000 0.207 224 K C 1.924 178.517 176.600 -0.012 0.000 1.048 224 K CA 1.467 57.746 56.287 -0.014 0.000 0.930 224 K CB -0.147 32.342 32.500 -0.019 0.000 0.716 224 K HN 0.267 nan 8.250 nan 0.000 0.444 225 A N 0.983 123.796 122.820 -0.012 0.000 2.016 225 A HA -0.108 4.215 4.320 0.005 0.000 0.217 225 A C 2.131 179.710 177.584 -0.007 0.000 1.162 225 A CA 1.693 53.724 52.037 -0.010 0.000 0.662 225 A CB -0.325 18.669 19.000 -0.010 0.000 0.812 225 A HN 0.371 nan 8.150 nan 0.000 0.450 226 S N -1.759 113.938 115.700 -0.005 0.000 2.406 226 S HA 0.321 4.794 4.470 0.005 0.000 0.224 226 S C 1.650 176.247 174.600 -0.005 0.000 1.030 226 S CA 1.273 59.471 58.200 -0.003 0.000 0.958 226 S CB -0.585 62.616 63.200 0.002 0.000 0.811 226 S HN 1.869 nan 8.310 nan 0.000 0.489 227 G N 1.287 110.083 108.800 -0.007 0.000 2.155 227 G HA2 -0.298 3.665 3.960 0.005 0.000 0.257 227 G HA3 -0.298 3.665 3.960 0.005 0.000 0.257 227 G C -0.173 174.720 174.900 -0.011 0.000 0.983 227 G CA 0.407 45.500 45.100 -0.011 0.000 0.676 227 G HN 0.733 nan 8.290 nan 0.000 0.528 228 E N 0.270 120.467 120.200 -0.005 0.000 2.366 228 E HA 0.182 4.535 4.350 0.005 0.000 0.266 228 E C 0.492 177.088 176.600 -0.007 0.000 1.015 228 E CA -0.236 56.162 56.400 -0.004 0.000 0.906 228 E CB 0.273 29.976 29.700 0.005 0.000 0.979 228 E HN 0.248 nan 8.360 nan 0.000 0.443 229 Q N 2.335 122.125 119.800 -0.015 0.000 2.297 229 Q HA 0.049 4.392 4.340 0.005 0.000 0.265 229 Q C -0.114 175.874 176.000 -0.020 0.000 0.904 229 Q CA -0.096 55.691 55.803 -0.028 0.000 0.969 229 Q CB 0.042 28.756 28.738 -0.040 0.000 1.115 229 Q HN 0.466 nan 8.270 nan 0.000 0.433 230 S N 0.031 115.731 115.700 -0.000 0.000 2.575 230 S HA -0.046 4.427 4.470 0.005 0.000 0.295 230 S C 0.323 174.935 174.600 0.019 0.000 1.267 230 S CA -0.369 57.839 58.200 0.014 0.000 1.074 230 S CB 0.823 64.041 63.200 0.031 0.000 0.829 230 S HN 0.239 nan 8.310 nan 0.000 0.497 231 D N 3.211 123.622 120.400 0.019 0.000 2.600 231 D HA 0.103 4.746 4.640 0.005 0.000 0.226 231 D C -0.330 176.026 176.300 0.095 0.000 1.119 231 D CA -0.124 53.893 54.000 0.028 0.000 1.051 231 D CB -0.390 40.410 40.800 0.000 0.000 1.106 231 D HN 0.809 nan 8.370 nan 0.000 0.491 232 D N -0.308 120.177 120.400 0.142 0.000 2.781 232 D HA 0.128 4.771 4.640 0.005 0.000 0.295 232 D C 1.456 177.908 176.300 0.254 0.000 1.143 232 D CA -0.735 53.394 54.000 0.214 0.000 1.076 232 D CB 0.564 41.468 40.800 0.173 0.000 1.444 232 D HN 0.017 nan 8.370 nan 0.000 0.567 233 L N -0.640 120.705 121.223 0.203 0.000 2.046 233 L HA -0.080 4.263 4.340 0.005 0.000 0.208 233 L C 2.271 179.271 176.870 0.217 0.000 1.077 233 L CA 0.826 55.758 54.840 0.153 0.000 0.747 233 L CB -0.473 41.600 42.059 0.023 0.000 0.896 233 L HN 0.369 nan 8.230 nan 0.000 0.432 234 L N -0.411 120.942 121.223 0.218 0.000 2.042 234 L HA -0.215 4.128 4.340 0.005 0.000 0.210 234 L C 2.461 179.398 176.870 0.110 0.000 1.076 234 L CA 2.140 57.081 54.840 0.168 0.000 0.749 234 L CB -0.889 41.270 42.059 0.167 0.000 0.893 234 L HN 0.169 nan 8.230 nan 0.000 0.432 235 T N -1.232 113.376 114.554 0.089 0.000 2.684 235 T HA -0.215 4.138 4.350 0.005 0.000 0.267 235 T C 1.803 176.471 174.700 -0.054 0.000 1.036 235 T CA 1.698 63.794 62.100 -0.007 0.000 1.148 235 T CB -0.467 68.365 68.868 -0.059 0.000 0.863 235 T HN 0.488 nan 8.240 nan 0.000 0.436 236 H N 0.378 119.466 119.070 0.030 0.000 2.387 236 H HA 0.096 4.655 4.556 0.005 0.000 0.299 236 H C 2.317 177.667 175.328 0.037 0.000 1.090 236 H CA 1.169 57.229 56.048 0.021 0.000 1.332 236 H CB -0.171 29.594 29.762 0.006 0.000 1.386 236 H HN 0.373 nan 8.280 nan 0.000 0.516 237 M N 0.017 119.717 119.600 0.166 0.000 2.254 237 M HA -0.093 4.390 4.480 0.005 0.000 0.265 237 M C 2.318 178.656 176.300 0.064 0.000 1.066 237 M CA 0.941 56.313 55.300 0.121 0.000 1.123 237 M CB -0.005 32.677 32.600 0.138 0.000 1.388 237 M HN 0.141 nan 8.290 nan 0.000 0.425 238 L N -0.079 121.169 121.223 0.041 0.000 2.156 238 L HA -0.168 4.175 4.340 0.005 0.000 0.208 238 L C 1.718 178.587 176.870 -0.001 0.000 1.095 238 L CA 0.798 55.645 54.840 0.012 0.000 0.770 238 L CB -0.504 41.555 42.059 0.001 0.000 0.914 238 L HN 0.339 nan 8.230 nan 0.000 0.439 239 N N -0.334 118.357 118.700 -0.015 0.000 2.388 239 N HA 0.046 4.789 4.740 0.005 0.000 0.176 239 N C 0.862 176.368 175.510 -0.007 0.000 1.062 239 N CA 0.421 53.453 53.050 -0.031 0.000 0.895 239 N CB 0.051 38.488 38.487 -0.085 0.000 1.018 239 N HN 0.141 nan 8.380 nan 0.000 0.456 240 G N 0.546 109.360 108.800 0.022 0.000 2.483 240 G HA2 0.358 4.321 3.960 0.005 0.000 0.248 240 G HA3 0.358 4.321 3.960 0.005 0.000 0.248 240 G C -0.406 174.512 174.900 0.031 0.000 1.248 240 G CA -0.190 44.936 45.100 0.044 0.000 0.838 240 G HN 0.041 nan 8.290 nan 0.000 0.566 241 K N 0.818 121.234 120.400 0.027 0.000 2.378 241 K HA 0.203 4.526 4.320 0.005 0.000 0.252 241 K C -1.273 175.340 176.600 0.021 0.000 0.931 241 K CA -0.884 55.415 56.287 0.021 0.000 0.794 241 K CB 2.399 34.908 32.500 0.016 0.000 1.181 241 K HN 0.528 nan 8.250 nan 0.000 0.425 242 D N 3.926 124.338 120.400 0.020 0.000 2.371 242 D HA 0.045 4.688 4.640 0.005 0.000 0.256 242 D C -1.401 174.911 176.300 0.020 0.000 1.193 242 D CA -2.035 51.975 54.000 0.017 0.000 0.881 242 D CB 1.103 41.914 40.800 0.018 0.000 1.143 242 D HN 0.185 nan 8.370 nan 0.000 0.473 243 P HA -0.127 nan 4.420 nan 0.000 0.220 243 P C 0.800 178.115 177.300 0.025 0.000 1.148 243 P CA 0.950 64.062 63.100 0.021 0.000 0.803 243 P CB 0.340 32.052 31.700 0.020 0.000 0.782 244 E N -0.513 119.705 120.200 0.030 0.000 2.204 244 E HA -0.082 4.271 4.350 0.005 0.000 0.194 244 E C 1.388 178.008 176.600 0.034 0.000 0.989 244 E CA 1.821 58.243 56.400 0.036 0.000 0.824 244 E CB -0.104 29.624 29.700 0.046 0.000 0.756 244 E HN 0.422 nan 8.360 nan 0.000 0.477 245 T N -5.404 109.168 114.554 0.031 0.000 2.986 245 T HA 0.306 4.660 4.350 0.005 0.000 0.264 245 T C 1.490 176.204 174.700 0.025 0.000 0.964 245 T CA 0.302 62.420 62.100 0.030 0.000 0.895 245 T CB 1.037 69.925 68.868 0.034 0.000 1.163 245 T HN 0.197 nan 8.240 nan 0.000 0.517 246 G N 1.749 110.562 108.800 0.022 0.000 2.189 246 G HA2 -0.258 3.705 3.960 0.005 0.000 0.267 246 G HA3 -0.258 3.705 3.960 0.005 0.000 0.267 246 G C -0.195 174.715 174.900 0.018 0.000 0.975 246 G CA 0.406 45.517 45.100 0.019 0.000 0.644 246 G HN 0.688 nan 8.290 nan 0.000 0.537 247 E N 1.457 121.670 120.200 0.021 0.000 2.277 247 E HA 0.493 4.846 4.350 0.005 0.000 0.274 247 E C -2.296 174.317 176.600 0.021 0.000 1.022 247 E CA -1.817 54.596 56.400 0.021 0.000 0.853 247 E CB 1.805 31.520 29.700 0.025 0.000 1.086 247 E HN 0.261 nan 8.360 nan 0.000 0.397 248 P HA 0.196 nan 4.420 nan 0.000 0.283 248 P C -0.491 176.823 177.300 0.025 0.000 1.271 248 P CA -0.589 62.524 63.100 0.022 0.000 0.841 248 P CB 0.871 32.581 31.700 0.016 0.000 1.122 249 L N 1.379 122.620 121.223 0.030 0.000 2.485 249 L HA 0.063 4.406 4.340 0.005 0.000 0.275 249 L C 1.023 177.904 176.870 0.019 0.000 1.207 249 L CA 0.053 54.911 54.840 0.031 0.000 0.855 249 L CB -0.441 41.642 42.059 0.040 0.000 1.114 249 L HN 0.484 nan 8.230 nan 0.000 0.485 250 D N 0.181 120.591 120.400 0.018 0.000 2.358 250 D HA 0.044 4.688 4.640 0.005 0.000 0.244 250 D C 0.380 176.668 176.300 -0.021 0.000 1.163 250 D CA -0.593 53.408 54.000 0.002 0.000 0.945 250 D CB 0.740 41.545 40.800 0.008 0.000 1.152 250 D HN 0.363 nan 8.370 nan 0.000 0.451 251 D N -0.199 120.178 120.400 -0.037 0.000 2.149 251 D HA -0.200 4.443 4.640 0.005 0.000 0.198 251 D C 1.505 177.731 176.300 -0.123 0.000 0.990 251 D CA 1.171 55.130 54.000 -0.067 0.000 0.839 251 D CB -0.130 40.632 40.800 -0.063 0.000 0.948 251 D HN 0.746 nan 8.370 nan 0.000 0.460 252 E N 0.324 120.446 120.200 -0.130 0.000 2.051 252 E HA -0.186 4.167 4.350 0.005 0.000 0.192 252 E C 1.954 178.347 176.600 -0.344 0.000 0.991 252 E CA 0.769 57.015 56.400 -0.256 0.000 0.799 252 E CB 0.007 29.618 29.700 -0.147 0.000 0.748 252 E HN 0.151 nan 8.360 nan 0.000 0.449 253 N N 0.580 119.229 118.700 -0.085 0.000 2.188 253 N HA -0.152 4.591 4.740 0.005 0.000 0.184 253 N C 2.061 177.565 175.510 -0.010 0.000 1.018 253 N CA 1.015 54.096 53.050 0.051 0.000 0.858 253 N CB -0.075 38.473 38.487 0.101 0.000 0.989 253 N HN 0.232 nan 8.380 nan 0.000 0.426 254 I N 1.179 121.718 120.570 -0.050 0.000 2.208 254 I HA -0.269 3.904 4.170 0.005 0.000 0.245 254 I C 2.809 178.864 176.117 -0.104 0.000 1.097 254 I CA 0.823 62.096 61.300 -0.045 0.000 1.363 254 I CB -0.381 37.600 38.000 -0.032 0.000 1.051 254 I HN 0.203 nan 8.210 nan 0.000 0.413 255 R N 0.850 121.233 120.500 -0.195 0.000 2.094 255 R HA -0.241 4.102 4.340 0.005 0.000 0.239 255 R C 2.480 178.686 176.300 -0.156 0.000 1.137 255 R CA 2.138 58.096 56.100 -0.238 0.000 0.943 255 R CB -0.566 29.521 30.300 -0.356 0.000 0.850 255 R HN 0.239 nan 8.270 nan 0.000 0.433 256 Y N 1.337 121.607 120.300 -0.050 0.000 2.165 256 Y HA -0.226 4.327 4.550 0.005 0.000 0.286 256 Y C 2.724 178.538 175.900 -0.143 0.000 1.155 256 Y CA 1.218 59.284 58.100 -0.058 0.000 1.164 256 Y CB -0.617 37.818 38.460 -0.042 0.000 0.978 256 Y HN 0.179 nan 8.280 nan 0.000 0.513 257 Q N -0.118 119.646 119.800 -0.061 0.000 2.079 257 Q HA -0.122 4.221 4.340 0.005 0.000 0.200 257 Q C 2.545 178.163 176.000 -0.636 0.000 0.974 257 Q CA 1.316 56.867 55.803 -0.421 0.000 0.840 257 Q CB -0.659 27.897 28.738 -0.305 0.000 0.898 257 Q HN 0.539 nan 8.270 nan 0.000 0.430 258 I N 0.473 120.906 120.570 -0.228 0.000 2.179 258 I HA -0.273 3.900 4.170 0.005 0.000 0.242 258 I C 2.304 178.428 176.117 0.011 0.000 1.088 258 I CA 0.981 62.246 61.300 -0.058 0.000 1.357 258 I CB -0.297 37.614 38.000 -0.148 0.000 1.051 258 I HN 0.117 nan 8.210 nan 0.000 0.409 259 I N 0.358 120.951 120.570 0.038 0.000 2.208 259 I HA -0.313 3.860 4.170 0.005 0.000 0.245 259 I C 2.540 178.754 176.117 0.162 0.000 1.097 259 I CA 1.649 63.068 61.300 0.198 0.000 1.363 259 I CB -0.540 37.623 38.000 0.271 0.000 1.051 259 I HN 0.252 nan 8.210 nan 0.000 0.413 260 T N 0.932 115.492 114.554 0.010 0.000 2.684 260 T HA -0.166 4.187 4.350 0.005 0.000 0.267 260 T C 1.612 176.337 174.700 0.042 0.000 1.036 260 T CA 1.528 63.613 62.100 -0.026 0.000 1.148 260 T CB -0.352 68.425 68.868 -0.150 0.000 0.863 260 T HN 0.113 nan 8.240 nan 0.000 0.436 261 F N 1.118 121.137 119.950 0.115 0.000 2.216 261 F HA 0.109 4.638 4.527 0.005 0.000 0.300 261 F C 2.111 177.971 175.800 0.100 0.000 1.085 261 F CA 0.008 58.056 58.000 0.079 0.000 1.326 261 F CB -1.169 37.897 39.000 0.111 0.000 1.027 261 F HN 0.122 nan 8.300 nan 0.000 0.497 262 L N -0.669 120.758 121.223 0.340 0.000 2.056 262 L HA -0.183 4.160 4.340 0.005 0.000 0.207 262 L C 2.414 179.431 176.870 0.245 0.000 1.078 262 L CA 1.012 56.038 54.840 0.311 0.000 0.749 262 L CB -0.603 41.695 42.059 0.399 0.000 0.901 262 L HN 0.066 nan 8.230 nan 0.000 0.433 263 I N -0.035 120.666 120.570 0.219 0.000 2.163 263 I HA -0.326 3.847 4.170 0.005 0.000 0.243 263 I C 2.784 178.981 176.117 0.134 0.000 1.085 263 I CA 1.411 62.813 61.300 0.171 0.000 1.347 263 I CB -0.422 37.680 38.000 0.170 0.000 1.044 263 I HN 0.211 nan 8.210 nan 0.000 0.408 264 A N 0.688 123.561 122.820 0.087 0.000 1.898 264 A HA -0.103 4.220 4.320 0.005 0.000 0.216 264 A C 2.434 180.073 177.584 0.093 0.000 1.181 264 A CA 1.784 53.842 52.037 0.035 0.000 0.620 264 A CB -1.439 17.561 19.000 0.000 0.000 0.819 264 A HN 0.470 nan 8.150 nan 0.000 0.442 265 G N -1.516 107.358 108.800 0.124 0.000 2.440 265 G HA2 -0.315 3.648 3.960 0.005 0.000 0.218 265 G HA3 -0.315 3.648 3.960 0.005 0.000 0.218 265 G C 1.651 176.623 174.900 0.120 0.000 1.154 265 G CA 1.230 46.402 45.100 0.120 0.000 0.767 265 G HN 0.705 nan 8.290 nan 0.000 0.552 266 H N 0.348 119.444 119.070 0.044 0.000 2.395 266 H HA 0.057 4.616 4.556 0.005 0.000 0.299 266 H C 2.093 177.440 175.328 0.033 0.000 1.070 266 H CA 1.434 57.493 56.048 0.018 0.000 1.356 266 H CB 0.361 30.130 29.762 0.012 0.000 1.401 266 H HN 0.280 nan 8.280 nan 0.000 0.524 267 E N -0.605 119.692 120.200 0.161 0.000 2.251 267 E HA 0.020 4.373 4.350 0.005 0.000 0.194 267 E C 1.835 178.481 176.600 0.078 0.000 0.964 267 E CA 0.892 57.369 56.400 0.129 0.000 0.868 267 E CB 0.384 30.172 29.700 0.147 0.000 0.828 267 E HN 0.488 nan 8.360 nan 0.000 0.481 268 T N -0.051 114.550 114.554 0.078 0.000 3.053 268 T HA 0.015 4.368 4.350 0.005 0.000 0.236 268 T C 1.992 176.764 174.700 0.120 0.000 0.996 268 T CA 0.939 63.093 62.100 0.091 0.000 1.185 268 T CB -0.494 68.416 68.868 0.070 0.000 0.892 268 T HN -0.013 nan 8.240 nan 0.000 0.432 269 T N 3.170 117.805 114.554 0.135 0.000 2.915 269 T HA -0.099 4.254 4.350 0.005 0.000 0.269 269 T C 2.443 177.220 174.700 0.127 0.000 1.071 269 T CA 1.454 63.650 62.100 0.161 0.000 1.132 269 T CB -0.484 68.499 68.868 0.191 0.000 0.878 269 T HN 0.567 nan 8.240 nan 0.000 0.479 270 S N 1.553 117.300 115.700 0.078 0.000 2.382 270 S HA -0.032 4.441 4.470 0.005 0.000 0.228 270 S C 2.422 177.053 174.600 0.052 0.000 1.027 270 S CA 1.066 59.288 58.200 0.037 0.000 0.991 270 S CB -1.183 61.988 63.200 -0.048 0.000 0.823 270 S HN 0.520 nan 8.310 nan 0.000 0.469 271 G N 2.259 111.108 108.800 0.081 0.000 2.421 271 G HA2 -0.141 3.822 3.960 0.005 0.000 0.216 271 G HA3 -0.141 3.822 3.960 0.005 0.000 0.216 271 G C 1.369 176.443 174.900 0.290 0.000 1.171 271 G CA 1.037 46.222 45.100 0.142 0.000 0.775 271 G HN 0.463 nan 8.290 nan 0.000 0.543 272 L N 0.594 121.985 121.223 0.279 0.000 1.989 272 L HA 0.006 4.349 4.340 0.005 0.000 0.211 272 L C 2.727 179.763 176.870 0.277 0.000 1.071 272 L CA 1.560 56.586 54.840 0.309 0.000 0.749 272 L CB -0.690 41.506 42.059 0.228 0.000 0.890 272 L HN 0.228 nan 8.230 nan 0.000 0.431 273 L N -1.047 120.290 121.223 0.191 0.000 2.079 273 L HA -0.229 4.114 4.340 0.005 0.000 0.210 273 L C 2.479 179.442 176.870 0.155 0.000 1.081 273 L CA 1.482 56.418 54.840 0.159 0.000 0.752 273 L CB -0.599 41.530 42.059 0.117 0.000 0.896 273 L HN 0.289 nan 8.230 nan 0.000 0.433 274 S N -0.620 115.145 115.700 0.108 0.000 2.355 274 S HA -0.113 4.360 4.470 0.005 0.000 0.222 274 S C 1.763 176.383 174.600 0.032 0.000 1.031 274 S CA 1.159 59.392 58.200 0.056 0.000 0.993 274 S CB -0.351 62.789 63.200 -0.100 0.000 0.859 274 S HN 0.212 nan 8.310 nan 0.000 0.453 275 F N 2.112 122.114 119.950 0.087 0.000 2.126 275 F HA -0.100 4.431 4.527 0.006 0.000 0.299 275 F C 2.559 178.471 175.800 0.187 0.000 1.096 275 F CA 0.741 58.777 58.000 0.061 0.000 1.255 275 F CB -0.944 38.167 39.000 0.186 0.000 0.997 275 F HN 0.173 nan 8.300 nan 0.000 0.479 276 A N -0.172 122.898 122.820 0.417 0.000 1.877 276 A HA -0.187 4.136 4.320 0.005 0.000 0.216 276 A C 2.138 179.843 177.584 0.202 0.000 1.186 276 A CA 1.698 53.941 52.037 0.342 0.000 0.620 276 A CB -1.164 17.995 19.000 0.266 0.000 0.822 276 A HN 0.337 nan 8.150 nan 0.000 0.443 277 L N -1.563 119.759 121.223 0.165 0.000 2.083 277 L HA -0.141 4.203 4.340 0.005 0.000 0.209 277 L C 2.294 179.247 176.870 0.138 0.000 1.083 277 L CA 2.350 57.247 54.840 0.095 0.000 0.752 277 L CB -0.895 41.188 42.059 0.039 0.000 0.899 277 L HN 0.548 nan 8.230 nan 0.000 0.433 278 Y N -0.507 119.759 120.300 -0.057 0.000 2.053 278 Y HA -0.344 4.209 4.550 0.005 0.000 0.277 278 Y C 2.190 177.872 175.900 -0.363 0.000 1.159 278 Y CA 2.226 59.999 58.100 -0.546 0.000 1.125 278 Y CB -0.753 37.137 38.460 -0.950 0.000 0.969 278 Y HN 0.192 nan 8.280 nan 0.000 0.492 279 F N -0.013 119.720 119.950 -0.362 0.000 2.171 279 F HA -0.206 4.324 4.527 0.005 0.000 0.300 279 F C 2.291 177.730 175.800 -0.601 0.000 1.090 279 F CA 1.373 58.924 58.000 -0.749 0.000 1.293 279 F CB -0.912 37.261 39.000 -1.379 0.000 1.013 279 F HN 0.093 nan 8.300 nan 0.000 0.486 280 L N -0.198 120.936 121.223 -0.148 0.000 2.017 280 L HA -0.195 4.149 4.340 0.005 0.000 0.208 280 L C 2.579 179.442 176.870 -0.013 0.000 1.073 280 L CA 1.475 56.307 54.840 -0.014 0.000 0.745 280 L CB -1.061 41.033 42.059 0.058 0.000 0.894 280 L HN 0.149 nan 8.230 nan 0.000 0.432 281 V N -3.009 116.877 119.914 -0.047 0.000 2.594 281 V HA -0.174 3.949 4.120 0.005 0.000 0.253 281 V C 2.241 178.302 176.094 -0.055 0.000 1.069 281 V CA 1.370 63.673 62.300 0.005 0.000 1.082 281 V CB -0.667 31.207 31.823 0.085 0.000 0.680 281 V HN 0.340 nan 8.190 nan 0.000 0.469 282 K N 1.056 121.336 120.400 -0.201 0.000 2.418 282 K HA 0.149 4.472 4.320 0.005 0.000 0.195 282 K C 0.413 176.996 176.600 -0.030 0.000 1.035 282 K CA 0.388 56.568 56.287 -0.178 0.000 1.003 282 K CB -0.263 32.006 32.500 -0.384 0.000 0.793 282 K HN 0.601 nan 8.250 nan 0.000 0.494 283 N N 1.378 120.089 118.700 0.019 0.000 2.791 283 N HA 0.128 4.871 4.740 0.005 0.000 0.265 283 N C -2.320 173.283 175.510 0.155 0.000 1.580 283 N CA -1.077 52.048 53.050 0.125 0.000 0.809 283 N CB 1.645 40.261 38.487 0.215 0.000 1.178 283 N HN -0.129 nan 8.380 nan 0.000 0.499 284 P HA -0.168 nan 4.420 nan 0.000 0.218 284 P C 1.271 178.669 177.300 0.163 0.000 1.148 284 P CA 1.368 64.551 63.100 0.139 0.000 0.822 284 P CB 0.350 32.122 31.700 0.120 0.000 0.784 285 H N -0.108 119.026 119.070 0.106 0.000 2.353 285 H HA -0.080 4.479 4.556 0.005 0.000 0.300 285 H C 1.713 177.121 175.328 0.133 0.000 1.090 285 H CA 1.437 57.545 56.048 0.099 0.000 1.327 285 H CB -0.668 29.144 29.762 0.083 0.000 1.383 285 H HN -0.203 nan 8.280 nan 0.000 0.508 286 V N 0.523 120.577 119.914 0.233 0.000 2.358 286 V HA -0.226 3.897 4.120 0.005 0.000 0.246 286 V C 2.673 178.923 176.094 0.260 0.000 1.047 286 V CA 1.712 64.190 62.300 0.297 0.000 1.035 286 V CB -0.739 31.338 31.823 0.424 0.000 0.658 286 V HN 0.439 nan 8.190 nan 0.000 0.452 287 L N -0.121 121.224 121.223 0.203 0.000 2.012 287 L HA -0.287 4.056 4.340 0.005 0.000 0.210 287 L C 2.694 179.641 176.870 0.130 0.000 1.073 287 L CA 2.273 57.222 54.840 0.181 0.000 0.748 287 L CB -0.293 41.867 42.059 0.167 0.000 0.891 287 L HN 0.388 nan 8.230 nan 0.000 0.431 288 Q N 0.366 120.194 119.800 0.047 0.000 2.084 288 Q HA -0.295 4.048 4.340 0.005 0.000 0.202 288 Q C 2.145 178.104 176.000 -0.069 0.000 0.978 288 Q CA 2.135 57.927 55.803 -0.019 0.000 0.844 288 Q CB -0.196 28.498 28.738 -0.073 0.000 0.898 288 Q HN 0.386 nan 8.270 nan 0.000 0.426 289 K N -0.903 119.410 120.400 -0.144 0.000 2.057 289 K HA -0.117 4.206 4.320 0.005 0.000 0.207 289 K C 1.886 178.439 176.600 -0.078 0.000 1.049 289 K CA 1.310 57.462 56.287 -0.225 0.000 0.931 289 K CB -0.335 31.913 32.500 -0.420 0.000 0.714 289 K HN 0.294 nan 8.250 nan 0.000 0.440 290 A N 0.648 123.570 122.820 0.169 0.000 1.930 290 A HA -0.046 4.277 4.320 0.005 0.000 0.217 290 A C 2.240 179.919 177.584 0.159 0.000 1.175 290 A CA 1.678 53.893 52.037 0.298 0.000 0.627 290 A CB -0.632 18.580 19.000 0.354 0.000 0.815 290 A HN 0.441 nan 8.150 nan 0.000 0.443 291 A N -0.266 122.626 122.820 0.120 0.000 1.969 291 A HA -0.109 4.215 4.320 0.005 0.000 0.218 291 A C 1.887 179.496 177.584 0.041 0.000 1.169 291 A CA 1.516 53.610 52.037 0.096 0.000 0.635 291 A CB -0.411 18.651 19.000 0.103 0.000 0.810 291 A HN 0.622 nan 8.150 nan 0.000 0.445 292 E N -0.545 119.661 120.200 0.011 0.000 2.072 292 E HA -0.207 4.146 4.350 0.005 0.000 0.191 292 E C 2.050 178.645 176.600 -0.009 0.000 0.985 292 E CA 1.198 57.587 56.400 -0.017 0.000 0.801 292 E CB -0.120 29.549 29.700 -0.052 0.000 0.750 292 E HN 0.804 nan 8.360 nan 0.000 0.452 293 E N 0.678 120.882 120.200 0.007 0.000 2.038 293 E HA -0.240 4.113 4.350 0.005 0.000 0.195 293 E C 2.082 178.702 176.600 0.033 0.000 1.000 293 E CA 1.092 57.508 56.400 0.028 0.000 0.803 293 E CB -0.106 29.640 29.700 0.076 0.000 0.750 293 E HN 0.214 nan 8.360 nan 0.000 0.448 294 A N 1.241 124.091 122.820 0.049 0.000 1.917 294 A HA -0.207 4.116 4.320 0.005 0.000 0.219 294 A C 2.410 179.992 177.584 -0.003 0.000 1.182 294 A CA 2.259 54.317 52.037 0.035 0.000 0.633 294 A CB -0.919 18.117 19.000 0.060 0.000 0.819 294 A HN 0.453 nan 8.150 nan 0.000 0.448 295 A N -0.718 122.094 122.820 -0.014 0.000 1.930 295 A HA -0.126 4.197 4.320 0.005 0.000 0.217 295 A C 2.244 179.808 177.584 -0.032 0.000 1.175 295 A CA 1.699 53.711 52.037 -0.041 0.000 0.627 295 A CB -0.437 18.538 19.000 -0.041 0.000 0.815 295 A HN 0.565 nan 8.150 nan 0.000 0.443 296 R N -0.751 119.738 120.500 -0.018 0.000 2.092 296 R HA -0.039 4.304 4.340 0.005 0.000 0.231 296 R C 1.702 177.996 176.300 -0.010 0.000 1.119 296 R CA 1.673 57.764 56.100 -0.015 0.000 0.970 296 R CB -0.141 30.152 30.300 -0.011 0.000 0.864 296 R HN 0.318 nan 8.270 nan 0.000 0.440 297 V N 0.563 120.474 119.914 -0.005 0.000 2.575 297 V HA 0.015 4.138 4.120 0.005 0.000 0.242 297 V C 1.158 177.251 176.094 -0.002 0.000 1.045 297 V CA 0.712 63.012 62.300 -0.000 0.000 1.065 297 V CB 0.083 31.910 31.823 0.007 0.000 0.717 297 V HN 0.207 nan 8.190 nan 0.000 0.467 298 L N 2.280 123.500 121.223 -0.005 0.000 2.480 298 L HA 0.142 4.485 4.340 0.005 0.000 0.243 298 L C 1.018 177.878 176.870 -0.017 0.000 1.315 298 L CA -0.106 54.733 54.840 -0.003 0.000 1.231 298 L CB 0.396 42.454 42.059 -0.002 0.000 1.444 298 L HN 0.287 nan 8.230 nan 0.000 0.409 299 V N -3.794 116.115 119.914 -0.009 0.000 3.649 299 V HA 0.175 4.298 4.120 0.005 0.000 0.275 299 V C 0.530 176.622 176.094 -0.003 0.000 1.281 299 V CA 0.063 62.354 62.300 -0.014 0.000 1.143 299 V CB -0.125 31.691 31.823 -0.012 0.000 0.892 299 V HN 0.441 nan 8.190 nan 0.000 0.441 300 D N 1.203 121.610 120.400 0.012 0.000 2.256 300 D HA 0.370 5.013 4.640 0.005 0.000 0.246 300 D C -1.715 174.608 176.300 0.038 0.000 1.042 300 D CA -2.063 51.952 54.000 0.024 0.000 0.841 300 D CB 2.863 43.684 40.800 0.035 0.000 1.223 300 D HN 0.023 nan 8.370 nan 0.000 0.470 301 P HA -0.079 nan 4.420 nan 0.000 0.219 301 P C 0.394 177.732 177.300 0.063 0.000 1.146 301 P CA 0.506 63.643 63.100 0.061 0.000 0.808 301 P CB 0.377 32.102 31.700 0.041 0.000 0.779 302 V N 2.389 122.336 119.914 0.055 0.000 2.277 302 V HA 0.260 4.383 4.120 0.005 0.000 0.269 302 V C -2.314 173.839 176.094 0.099 0.000 1.036 302 V CA -2.018 60.321 62.300 0.064 0.000 0.821 302 V CB 0.733 32.591 31.823 0.058 0.000 1.052 302 V HN -0.041 nan 8.190 nan 0.000 0.462 303 P HA 0.147 nan 4.420 nan 0.000 0.269 303 P C 0.045 177.519 177.300 0.289 0.000 1.209 303 P CA 0.266 63.457 63.100 0.152 0.000 0.776 303 P CB 0.570 32.351 31.700 0.134 0.000 0.876 304 S N 2.023 117.823 115.700 0.166 0.000 2.687 304 S HA 0.227 4.700 4.470 0.005 0.000 0.283 304 S C 0.905 175.377 174.600 -0.214 0.000 1.170 304 S CA -0.427 57.803 58.200 0.050 0.000 1.008 304 S CB 0.359 63.569 63.200 0.017 0.000 1.026 304 S HN 0.491 nan 8.310 nan 0.000 0.541 305 Y N 1.691 121.524 120.300 -0.779 0.000 2.114 305 Y HA -0.204 4.349 4.550 0.005 0.000 0.282 305 Y C 2.468 178.291 175.900 -0.128 0.000 1.165 305 Y CA 2.399 60.162 58.100 -0.561 0.000 1.148 305 Y CB -0.278 37.908 38.460 -0.458 0.000 0.972 305 Y HN 0.833 nan 8.280 nan 0.000 0.504 306 K N -0.070 120.305 120.400 -0.042 0.000 2.097 306 K HA -0.233 4.090 4.320 0.005 0.000 0.206 306 K C 2.114 178.653 176.600 -0.102 0.000 1.049 306 K CA 1.756 57.997 56.287 -0.077 0.000 0.933 306 K CB -0.166 32.355 32.500 0.035 0.000 0.717 306 K HN 0.529 nan 8.250 nan 0.000 0.442 307 Q N -0.013 119.751 119.800 -0.060 0.000 2.084 307 Q HA -0.146 4.197 4.340 0.005 0.000 0.202 307 Q C 2.053 178.019 176.000 -0.057 0.000 0.978 307 Q CA 1.669 57.451 55.803 -0.035 0.000 0.844 307 Q CB 0.025 28.764 28.738 0.002 0.000 0.898 307 Q HN 0.140 nan 8.270 nan 0.000 0.426 308 V N 1.306 121.167 119.914 -0.089 0.000 2.343 308 V HA -0.256 3.867 4.120 0.005 0.000 0.247 308 V C 2.024 178.031 176.094 -0.145 0.000 1.051 308 V CA 1.532 63.756 62.300 -0.127 0.000 1.036 308 V CB -0.444 31.249 31.823 -0.216 0.000 0.654 308 V HN 0.265 nan 8.190 nan 0.000 0.451 309 K N 0.202 120.478 120.400 -0.206 0.000 2.209 309 K HA -0.156 4.167 4.320 0.005 0.000 0.204 309 K C 1.947 178.504 176.600 -0.072 0.000 1.048 309 K CA 1.172 57.364 56.287 -0.160 0.000 0.940 309 K CB -0.384 31.987 32.500 -0.216 0.000 0.729 309 K HN 0.604 nan 8.250 nan 0.000 0.451 310 Q N 0.207 119.974 119.800 -0.056 0.000 2.444 310 Q HA 0.089 4.432 4.340 0.005 0.000 0.206 310 Q C 0.309 176.311 176.000 0.004 0.000 0.948 310 Q CA 0.077 55.869 55.803 -0.017 0.000 0.946 310 Q CB 0.091 28.822 28.738 -0.012 0.000 1.027 310 Q HN 0.199 nan 8.270 nan 0.000 0.513 311 L N 1.735 122.957 121.223 -0.002 0.000 2.480 311 L HA 0.082 4.425 4.340 0.005 0.000 0.243 311 L C 1.018 177.914 176.870 0.044 0.000 1.315 311 L CA -0.407 54.449 54.840 0.027 0.000 1.231 311 L CB 0.018 42.086 42.059 0.015 0.000 1.444 311 L HN -0.041 nan 8.230 nan 0.000 0.409 312 K N 0.326 120.764 120.400 0.063 0.000 2.057 312 K HA -0.201 4.122 4.320 0.005 0.000 0.207 312 K C 1.734 178.395 176.600 0.103 0.000 1.049 312 K CA 1.558 57.888 56.287 0.073 0.000 0.931 312 K CB -0.255 32.294 32.500 0.081 0.000 0.714 312 K HN 0.399 nan 8.250 nan 0.000 0.440 313 Y N 1.610 121.923 120.300 0.021 0.000 2.263 313 Y HA -0.135 4.418 4.550 0.005 0.000 0.292 313 Y C 2.114 178.036 175.900 0.037 0.000 1.130 313 Y CA 0.598 58.715 58.100 0.029 0.000 1.179 313 Y CB -0.090 38.388 38.460 0.030 0.000 0.998 313 Y HN -0.253 nan 8.280 nan 0.000 0.532 314 V N -0.199 119.764 119.914 0.081 0.000 2.332 314 V HA -0.297 3.826 4.120 0.005 0.000 0.248 314 V C 2.584 178.653 176.094 -0.042 0.000 1.055 314 V CA 1.975 64.288 62.300 0.022 0.000 1.038 314 V CB -1.523 30.340 31.823 0.066 0.000 0.651 314 V HN 0.604 nan 8.190 nan 0.000 0.450 315 G N -0.692 108.088 108.800 -0.034 0.000 2.440 315 G HA2 -0.288 3.675 3.960 0.005 0.000 0.218 315 G HA3 -0.288 3.675 3.960 0.005 0.000 0.218 315 G C 1.616 176.432 174.900 -0.140 0.000 1.154 315 G CA 1.189 46.259 45.100 -0.050 0.000 0.767 315 G HN 0.452 nan 8.290 nan 0.000 0.552 316 M N -0.089 119.392 119.600 -0.198 0.000 2.117 316 M HA -0.036 4.447 4.480 0.005 0.000 0.262 316 M C 2.663 178.734 176.300 -0.381 0.000 1.065 316 M CA 0.816 55.938 55.300 -0.297 0.000 1.114 316 M CB -0.300 32.142 32.600 -0.262 0.000 1.361 316 M HN 0.093 nan 8.290 nan 0.000 0.408 317 V N 0.765 120.462 119.914 -0.361 0.000 2.343 317 V HA -0.263 3.860 4.120 0.005 0.000 0.247 317 V C 2.273 178.368 176.094 0.002 0.000 1.051 317 V CA 1.714 63.922 62.300 -0.153 0.000 1.036 317 V CB -0.597 31.212 31.823 -0.024 0.000 0.654 317 V HN 0.453 nan 8.190 nan 0.000 0.451 318 L N -0.194 121.017 121.223 -0.020 0.000 2.046 318 L HA -0.204 4.139 4.340 0.005 0.000 0.208 318 L C 2.230 179.081 176.870 -0.031 0.000 1.077 318 L CA 2.065 56.934 54.840 0.049 0.000 0.747 318 L CB -0.761 41.337 42.059 0.066 0.000 0.896 318 L HN 0.418 nan 8.230 nan 0.000 0.432 319 N N -0.540 118.006 118.700 -0.257 0.000 2.166 319 N HA -0.232 4.511 4.740 0.005 0.000 0.186 319 N C 1.781 176.918 175.510 -0.621 0.000 1.019 319 N CA 0.905 53.639 53.050 -0.527 0.000 0.856 319 N CB 0.042 37.773 38.487 -1.261 0.000 0.993 319 N HN 0.239 nan 8.380 nan 0.000 0.426 320 E N 0.997 120.875 120.200 -0.538 0.000 2.152 320 E HA 0.008 4.361 4.350 0.005 0.000 0.192 320 E C 1.770 178.309 176.600 -0.101 0.000 0.983 320 E CA 0.957 57.155 56.400 -0.337 0.000 0.818 320 E CB -0.124 29.205 29.700 -0.618 0.000 0.758 320 E HN 0.341 nan 8.360 nan 0.000 0.467 321 A N 0.475 123.396 122.820 0.168 0.000 1.902 321 A HA -0.104 4.219 4.320 0.005 0.000 0.217 321 A C 2.216 179.934 177.584 0.224 0.000 1.181 321 A CA 1.265 53.529 52.037 0.379 0.000 0.623 321 A CB -0.681 18.629 19.000 0.517 0.000 0.818 321 A HN 0.346 nan 8.150 nan 0.000 0.443 322 L N -1.125 120.182 121.223 0.140 0.000 2.201 322 L HA -0.144 4.199 4.340 0.005 0.000 0.212 322 L C 2.738 179.696 176.870 0.147 0.000 1.105 322 L CA 1.370 56.274 54.840 0.106 0.000 0.775 322 L CB -0.411 41.694 42.059 0.076 0.000 0.913 322 L HN 0.470 nan 8.230 nan 0.000 0.440 323 R N 0.626 121.193 120.500 0.111 0.000 2.061 323 R HA -0.154 4.189 4.340 0.005 0.000 0.230 323 R C 2.327 178.576 176.300 -0.085 0.000 1.140 323 R CA 1.503 57.552 56.100 -0.084 0.000 0.940 323 R CB -0.209 29.900 30.300 -0.319 0.000 0.839 323 R HN 0.261 nan 8.270 nan 0.000 0.429 324 L N -1.293 119.813 121.223 -0.195 0.000 2.056 324 L HA -0.084 4.259 4.340 0.005 0.000 0.207 324 L C 0.506 176.936 176.870 -0.732 0.000 1.078 324 L CA 1.007 55.598 54.840 -0.415 0.000 0.749 324 L CB -0.043 41.850 42.059 -0.277 0.000 0.901 324 L HN 0.281 nan 8.230 nan 0.000 0.433 325 W N 0.186 121.424 121.300 -0.102 0.000 2.104 325 W HA 0.278 4.942 4.660 0.006 0.000 0.291 325 W C -2.240 174.091 176.519 -0.313 0.000 0.936 325 W CA -1.813 55.296 57.345 -0.393 0.000 1.856 325 W CB 0.530 29.283 29.460 -1.179 0.000 2.036 325 W HN -0.202 nan 8.180 nan 0.000 0.393 326 P HA -0.057 nan 4.420 nan 0.000 0.266 326 P C 0.935 178.248 177.300 0.022 0.000 1.215 326 P CA 0.737 63.835 63.100 -0.004 0.000 0.763 326 P CB 1.845 33.519 31.700 -0.043 0.000 0.806 327 T N 1.886 116.458 114.554 0.031 0.000 2.995 327 T HA 0.010 4.363 4.350 0.005 0.000 0.269 327 T C 0.890 175.646 174.700 0.093 0.000 1.091 327 T CA 0.863 63.033 62.100 0.118 0.000 1.128 327 T CB -0.205 68.772 68.868 0.182 0.000 0.891 327 T HN 0.473 nan 8.240 nan 0.000 0.492 328 A N 2.380 125.222 122.820 0.038 0.000 2.801 328 A HA 0.548 4.871 4.320 0.005 0.000 0.344 328 A C -1.555 176.072 177.584 0.072 0.000 1.322 328 A CA -1.243 50.833 52.037 0.064 0.000 0.913 328 A CB 0.793 19.820 19.000 0.045 0.000 1.140 328 A HN 0.316 nan 8.150 nan 0.000 0.487 329 P HA 0.191 nan 4.420 nan 0.000 0.245 329 P C 0.273 177.596 177.300 0.037 0.000 1.206 329 P CA 0.850 63.980 63.100 0.049 0.000 0.781 329 P CB 0.447 32.196 31.700 0.080 0.000 0.994 330 A N 0.203 123.072 122.820 0.082 0.000 2.486 330 A HA 0.698 5.021 4.320 0.005 0.000 0.300 330 A C -1.119 176.545 177.584 0.134 0.000 1.048 330 A CA -0.614 51.438 52.037 0.025 0.000 0.696 330 A CB 1.092 20.100 19.000 0.012 0.000 1.278 330 A HN 0.078 nan 8.150 nan 0.000 0.405 331 F N -0.158 119.749 119.950 -0.071 0.000 2.613 331 F HA 0.876 5.406 4.527 0.005 0.000 0.314 331 F C -0.201 175.519 175.800 -0.135 0.000 1.075 331 F CA -0.970 56.980 58.000 -0.084 0.000 0.945 331 F CB 1.594 40.559 39.000 -0.059 0.000 1.310 331 F HN 0.497 nan 8.300 nan 0.000 0.467 332 S N 1.889 117.619 115.700 0.050 0.000 2.503 332 S HA 0.881 5.354 4.470 0.005 0.000 0.301 332 S C -1.180 173.422 174.600 0.004 0.000 1.087 332 S CA -0.521 57.625 58.200 -0.089 0.000 1.042 332 S CB 0.919 64.053 63.200 -0.110 0.000 1.043 332 S HN 0.702 nan 8.310 nan 0.000 0.489 333 L N 3.569 124.771 121.223 -0.036 0.000 2.350 333 L HA 0.671 5.014 4.340 0.005 0.000 0.260 333 L C -1.362 175.586 176.870 0.130 0.000 1.015 333 L CA -1.158 53.699 54.840 0.028 0.000 0.821 333 L CB 2.061 44.084 42.059 -0.060 0.000 1.370 333 L HN 0.833 nan 8.230 nan 0.000 0.416 334 Y N -0.092 120.290 120.300 0.137 0.000 2.499 334 Y HA 0.852 5.405 4.550 0.005 0.000 0.347 334 Y C -0.279 175.763 175.900 0.236 0.000 0.987 334 Y CA -1.415 56.776 58.100 0.153 0.000 1.044 334 Y CB 1.423 39.957 38.460 0.123 0.000 1.245 334 Y HN 0.575 nan 8.280 nan 0.000 0.461 335 A N 3.765 126.775 122.820 0.316 0.000 2.491 335 A HA 0.225 4.548 4.320 0.005 0.000 0.261 335 A C 0.698 178.284 177.584 0.004 0.000 1.101 335 A CA -0.504 51.572 52.037 0.066 0.000 0.772 335 A CB 0.181 19.245 19.000 0.107 0.000 1.043 335 A HN 0.986 nan 8.150 nan 0.000 0.501 336 K N 0.546 120.799 120.400 -0.245 0.000 2.283 336 K HA -0.018 4.305 4.320 0.005 0.000 0.202 336 K C 0.201 176.767 176.600 -0.058 0.000 1.048 336 K CA 0.977 57.200 56.287 -0.108 0.000 0.948 336 K CB 0.137 32.512 32.500 -0.208 0.000 0.742 336 K HN 0.709 nan 8.250 nan 0.000 0.458 337 E N 0.060 120.190 120.200 -0.116 0.000 2.423 337 E HA 0.115 4.468 4.350 0.005 0.000 0.280 337 E C -1.752 174.802 176.600 -0.077 0.000 1.030 337 E CA -0.776 55.575 56.400 -0.080 0.000 0.812 337 E CB 1.422 31.067 29.700 -0.093 0.000 1.313 337 E HN -0.083 nan 8.360 nan 0.000 0.456 338 D N 0.732 121.107 120.400 -0.043 0.000 2.533 338 D HA 0.256 4.899 4.640 0.005 0.000 0.236 338 D C 0.093 176.368 176.300 -0.040 0.000 1.137 338 D CA 1.069 55.054 54.000 -0.025 0.000 0.867 338 D CB 0.559 41.350 40.800 -0.015 0.000 1.170 338 D HN 0.242 nan 8.370 nan 0.000 0.474 339 T N 0.108 114.652 114.554 -0.017 0.000 2.693 339 T HA 0.473 4.826 4.350 0.005 0.000 0.304 339 T C -1.776 172.951 174.700 0.045 0.000 1.471 339 T CA -0.646 61.444 62.100 -0.016 0.000 0.993 339 T CB 0.938 69.753 68.868 -0.089 0.000 1.554 339 T HN -0.000 nan 8.240 nan 0.000 0.496 340 V N 2.644 122.594 119.914 0.061 0.000 2.487 340 V HA 0.656 4.779 4.120 0.005 0.000 0.298 340 V C -0.524 175.650 176.094 0.135 0.000 1.028 340 V CA -0.788 61.563 62.300 0.086 0.000 0.860 340 V CB 1.403 33.251 31.823 0.041 0.000 0.991 340 V HN 0.802 nan 8.190 nan 0.000 0.427 341 L N 4.408 125.743 121.223 0.188 0.000 2.307 341 L HA 0.796 5.139 4.340 0.005 0.000 0.282 341 L C 1.075 178.060 176.870 0.193 0.000 1.051 341 L CA 1.375 56.340 54.840 0.209 0.000 0.804 341 L CB 1.281 43.460 42.059 0.201 0.000 1.197 341 L HN 0.960 nan 8.230 nan 0.000 0.431 342 G N 2.997 111.879 108.800 0.138 0.000 2.187 342 G HA2 -0.166 3.797 3.960 0.005 0.000 0.261 342 G HA3 -0.166 3.797 3.960 0.005 0.000 0.261 342 G C 1.026 175.934 174.900 0.015 0.000 1.000 342 G CA 0.589 45.751 45.100 0.104 0.000 0.718 342 G HN 2.007 nan 8.290 nan 0.000 0.519 343 G N -1.171 107.632 108.800 0.005 0.000 2.175 343 G HA2 -0.297 3.666 3.960 0.005 0.000 0.265 343 G HA3 -0.297 3.666 3.960 0.005 0.000 0.265 343 G C 0.603 175.434 174.900 -0.115 0.000 0.979 343 G CA 1.563 46.640 45.100 -0.039 0.000 0.663 343 G HN 0.990 nan 8.290 nan 0.000 0.533 344 E N -2.239 117.833 120.200 -0.214 0.000 2.617 344 E HA 0.194 4.547 4.350 0.005 0.000 0.208 344 E C -0.634 175.654 176.600 -0.521 0.000 0.888 344 E CA -0.140 55.985 56.400 -0.459 0.000 1.485 344 E CB 0.770 29.982 29.700 -0.814 0.000 1.482 344 E HN 0.439 nan 8.360 nan 0.000 0.813 345 Y N 2.348 122.662 120.300 0.023 0.000 2.575 345 Y HA 0.320 4.873 4.550 0.005 0.000 0.326 345 Y C -2.411 173.509 175.900 0.033 0.000 0.979 345 Y CA -3.311 54.804 58.100 0.024 0.000 1.286 345 Y CB 0.667 39.138 38.460 0.017 0.000 1.093 345 Y HN -0.086 nan 8.280 nan 0.000 0.501 346 P HA 0.176 nan 4.420 nan 0.000 0.271 346 P C -0.664 176.701 177.300 0.109 0.000 1.216 346 P CA 0.148 63.306 63.100 0.096 0.000 0.771 346 P CB 1.405 33.140 31.700 0.058 0.000 0.864 347 L N 1.390 122.673 121.223 0.099 0.000 2.362 347 L HA 0.497 4.840 4.340 0.005 0.000 0.271 347 L C 0.534 177.441 176.870 0.062 0.000 1.002 347 L CA -1.076 53.822 54.840 0.096 0.000 0.818 347 L CB 1.954 44.102 42.059 0.149 0.000 1.298 347 L HN 0.277 nan 8.230 nan 0.000 0.420 348 E N 2.517 122.749 120.200 0.054 0.000 2.313 348 E HA 0.147 4.500 4.350 0.005 0.000 0.272 348 E C -0.415 176.210 176.600 0.042 0.000 1.038 348 E CA -0.534 55.887 56.400 0.034 0.000 0.863 348 E CB 1.094 30.809 29.700 0.026 0.000 1.060 348 E HN 0.347 nan 8.360 nan 0.000 0.402 349 K N 2.572 122.985 120.400 0.022 0.000 2.511 349 K HA -0.016 4.307 4.320 0.005 0.000 0.277 349 K C 0.614 177.245 176.600 0.052 0.000 1.025 349 K CA 1.402 57.709 56.287 0.033 0.000 1.112 349 K CB -0.396 32.105 32.500 0.001 0.000 0.859 349 K HN 0.805 nan 8.250 nan 0.000 0.485 350 G N 3.177 112.056 108.800 0.132 0.000 2.217 350 G HA2 -0.219 3.744 3.960 0.005 0.000 0.246 350 G HA3 -0.219 3.744 3.960 0.005 0.000 0.246 350 G C -0.335 174.639 174.900 0.123 0.000 0.990 350 G CA 0.168 45.325 45.100 0.095 0.000 0.627 350 G HN 0.737 nan 8.290 nan 0.000 0.522 351 D N 1.276 121.749 120.400 0.122 0.000 2.455 351 D HA 0.384 5.027 4.640 0.005 0.000 0.241 351 D C 0.589 176.960 176.300 0.118 0.000 1.138 351 D CA 0.334 54.391 54.000 0.095 0.000 0.877 351 D CB 0.911 41.761 40.800 0.083 0.000 1.187 351 D HN 0.569 nan 8.370 nan 0.000 0.451 352 E N 2.254 122.483 120.200 0.049 0.000 2.249 352 E HA 0.342 4.695 4.350 0.005 0.000 0.280 352 E C -0.866 175.665 176.600 -0.115 0.000 1.016 352 E CA -0.562 55.838 56.400 0.000 0.000 0.830 352 E CB 0.644 30.318 29.700 -0.044 0.000 1.081 352 E HN 0.340 nan 8.360 nan 0.000 0.395 353 L N 4.452 125.574 121.223 -0.169 0.000 2.346 353 L HA 0.497 4.840 4.340 0.005 0.000 0.276 353 L C -0.384 176.238 176.870 -0.415 0.000 1.006 353 L CA -1.096 53.553 54.840 -0.319 0.000 0.817 353 L CB 1.688 43.534 42.059 -0.356 0.000 1.272 353 L HN 0.612 nan 8.230 nan 0.000 0.421 354 M N 3.150 122.395 119.600 -0.590 0.000 2.243 354 M HA 0.455 4.938 4.480 0.005 0.000 0.324 354 M C -1.277 174.696 176.300 -0.544 0.000 1.031 354 M CA -0.352 54.575 55.300 -0.621 0.000 0.949 354 M CB 1.773 33.788 32.600 -0.976 0.000 1.615 354 M HN 0.208 nan 8.290 nan 0.000 0.430 355 V N 6.836 126.375 119.914 -0.624 0.000 2.406 355 V HA 0.333 4.456 4.120 0.005 0.000 0.272 355 V C -0.252 175.582 176.094 -0.434 0.000 1.043 355 V CA -0.516 61.401 62.300 -0.639 0.000 0.915 355 V CB 0.975 32.086 31.823 -1.186 0.000 0.988 355 V HN 0.747 nan 8.190 nan 0.000 0.466 356 L N 6.611 127.688 121.223 -0.244 0.000 2.302 356 L HA 0.358 4.701 4.340 0.005 0.000 0.285 356 L C 1.256 178.019 176.870 -0.179 0.000 1.090 356 L CA -0.114 54.646 54.840 -0.133 0.000 0.866 356 L CB 0.626 42.667 42.059 -0.030 0.000 1.244 356 L HN 0.644 nan 8.230 nan 0.000 0.435 357 I N 3.225 123.668 120.570 -0.212 0.000 2.208 357 I HA -0.169 4.004 4.170 0.005 0.000 0.245 357 I C -0.446 175.408 176.117 -0.437 0.000 1.097 357 I CA 1.107 62.199 61.300 -0.346 0.000 1.363 357 I CB -0.983 36.834 38.000 -0.305 0.000 1.051 357 I HN 0.509 nan 8.210 nan 0.000 0.413 358 P HA -0.167 nan 4.420 nan 0.000 0.218 358 P C 1.520 178.705 177.300 -0.191 0.000 1.148 358 P CA 1.223 64.166 63.100 -0.262 0.000 0.822 358 P CB -0.024 31.530 31.700 -0.243 0.000 0.784 359 Q N -0.961 118.763 119.800 -0.126 0.000 2.096 359 Q HA -0.063 4.280 4.340 0.005 0.000 0.197 359 Q C 2.162 178.158 176.000 -0.006 0.000 0.964 359 Q CA 0.847 56.617 55.803 -0.055 0.000 0.838 359 Q CB -1.400 27.328 28.738 -0.016 0.000 0.906 359 Q HN 0.224 nan 8.270 nan 0.000 0.444 360 L N 1.111 122.317 121.223 -0.029 0.000 2.051 360 L HA -0.209 4.134 4.340 0.005 0.000 0.214 360 L C 1.831 178.876 176.870 0.292 0.000 1.076 360 L CA 1.954 56.845 54.840 0.084 0.000 0.758 360 L CB -0.656 41.412 42.059 0.014 0.000 0.890 360 L HN 0.227 nan 8.230 nan 0.000 0.433 361 H N -0.429 118.689 119.070 0.080 0.000 2.556 361 H HA 0.158 4.716 4.556 0.005 0.000 0.268 361 H C 1.364 176.537 175.328 -0.257 0.000 0.996 361 H CA 0.536 56.564 56.048 -0.032 0.000 1.157 361 H CB -0.099 29.576 29.762 -0.145 0.000 1.355 361 H HN 0.407 nan 8.280 nan 0.000 0.597 362 R N 0.324 120.842 120.500 0.029 0.000 2.577 362 R HA 0.046 4.390 4.340 0.005 0.000 0.344 362 R C -0.217 176.158 176.300 0.125 0.000 1.037 362 R CA -0.196 55.897 56.100 -0.012 0.000 1.102 362 R CB 0.751 31.014 30.300 -0.062 0.000 1.313 362 R HN 0.030 nan 8.270 nan 0.000 0.561 363 D N 1.637 122.202 120.400 0.275 0.000 2.342 363 D HA -0.005 4.638 4.640 0.005 0.000 0.260 363 D C 0.502 176.953 176.300 0.252 0.000 1.278 363 D CA 0.381 54.522 54.000 0.235 0.000 0.910 363 D CB 0.897 41.830 40.800 0.221 0.000 1.079 363 D HN 0.017 nan 8.370 nan 0.000 0.496 364 K N 1.433 121.922 120.400 0.149 0.000 2.280 364 K HA -0.113 4.210 4.320 0.005 0.000 0.202 364 K C 1.874 178.519 176.600 0.076 0.000 1.047 364 K CA 1.302 57.661 56.287 0.120 0.000 0.942 364 K CB 0.024 32.568 32.500 0.074 0.000 0.739 364 K HN 0.531 nan 8.250 nan 0.000 0.457 365 T N -0.733 113.854 114.554 0.054 0.000 2.962 365 T HA -0.034 4.319 4.350 0.005 0.000 0.270 365 T C 1.732 176.405 174.700 -0.046 0.000 1.088 365 T CA 0.629 62.734 62.100 0.008 0.000 1.127 365 T CB 0.002 68.876 68.868 0.009 0.000 0.883 365 T HN -0.039 nan 8.240 nan 0.000 0.493 366 I N -1.285 119.238 120.570 -0.078 0.000 2.729 366 I HA 0.238 4.411 4.170 0.005 0.000 0.256 366 I C 1.701 177.585 176.117 -0.388 0.000 1.115 366 I CA 0.488 61.607 61.300 -0.302 0.000 1.446 366 I CB -0.888 36.823 38.000 -0.481 0.000 1.176 366 I HN 0.336 nan 8.210 nan 0.000 0.446 367 W N 1.447 122.715 121.300 -0.053 0.000 2.996 367 W HA 0.432 5.095 4.660 0.005 0.000 0.270 367 W C 1.311 177.782 176.519 -0.080 0.000 1.280 367 W CA 0.882 58.173 57.345 -0.090 0.000 1.549 367 W CB 0.134 29.541 29.460 -0.090 0.000 1.079 367 W HN 0.242 nan 8.180 nan 0.000 0.629 368 G N 1.040 109.911 108.800 0.118 0.000 2.685 368 G HA2 -0.357 3.606 3.960 0.005 0.000 0.387 368 G HA3 -0.357 3.606 3.960 0.005 0.000 0.387 368 G C -0.051 174.892 174.900 0.072 0.000 1.324 368 G CA -0.048 45.090 45.100 0.064 0.000 0.878 368 G HN 0.130 nan 8.290 nan 0.000 0.527 369 D N -0.493 119.933 120.400 0.042 0.000 2.269 369 D HA -0.028 4.615 4.640 0.005 0.000 0.208 369 D C 1.751 178.070 176.300 0.031 0.000 0.963 369 D CA 1.597 55.619 54.000 0.035 0.000 0.864 369 D CB 0.016 40.831 40.800 0.024 0.000 0.936 369 D HN 0.547 nan 8.370 nan 0.000 0.505 370 D N 0.099 120.516 120.400 0.028 0.000 2.413 370 D HA -0.081 4.562 4.640 0.005 0.000 0.237 370 D C 1.881 178.179 176.300 -0.003 0.000 1.171 370 D CA 0.146 54.155 54.000 0.015 0.000 0.839 370 D CB -0.423 40.383 40.800 0.009 0.000 0.950 370 D HN 0.268 nan 8.370 nan 0.000 0.499 371 V N -1.734 118.182 119.914 0.003 0.000 2.453 371 V HA -0.233 3.890 4.120 0.005 0.000 0.252 371 V C 1.813 177.849 176.094 -0.098 0.000 1.068 371 V CA 1.417 63.685 62.300 -0.053 0.000 1.070 371 V CB -0.583 31.223 31.823 -0.028 0.000 0.664 371 V HN 0.082 nan 8.190 nan 0.000 0.461 372 E N 0.564 120.740 120.200 -0.041 0.000 2.482 372 E HA 0.074 4.427 4.350 0.005 0.000 0.196 372 E C 0.704 177.314 176.600 0.017 0.000 1.047 372 E CA 0.207 56.597 56.400 -0.018 0.000 0.869 372 E CB 0.069 29.785 29.700 0.026 0.000 0.836 372 E HN 0.821 nan 8.360 nan 0.000 0.520 373 E N 0.032 120.231 120.200 -0.001 0.000 2.283 373 E HA 0.184 4.537 4.350 0.005 0.000 0.271 373 E C -0.729 175.867 176.600 -0.008 0.000 1.031 373 E CA -0.650 55.773 56.400 0.039 0.000 0.868 373 E CB 0.984 30.706 29.700 0.037 0.000 1.094 373 E HN -0.106 nan 8.360 nan 0.000 0.401 374 F N 2.720 122.597 119.950 -0.122 0.000 2.404 374 F HA 0.211 4.742 4.527 0.005 0.000 0.359 374 F C 0.075 175.814 175.800 -0.102 0.000 1.134 374 F CA -0.148 57.711 58.000 -0.235 0.000 1.160 374 F CB 0.237 39.069 39.000 -0.281 0.000 1.186 374 F HN 0.214 nan 8.300 nan 0.000 0.526 375 R N 7.889 128.085 120.500 -0.506 0.000 2.607 375 R HA 0.334 4.677 4.340 0.005 0.000 0.278 375 R C -2.372 173.712 176.300 -0.360 0.000 1.637 375 R CA -1.542 54.377 56.100 -0.302 0.000 1.325 375 R CB 0.922 31.143 30.300 -0.132 0.000 1.211 375 R HN 0.284 nan 8.270 nan 0.000 0.565 376 P HA -0.156 nan 4.420 nan 0.000 0.218 376 P C 0.165 177.432 177.300 -0.055 0.000 1.146 376 P CA 1.109 64.018 63.100 -0.319 0.000 0.813 376 P CB 0.379 31.783 31.700 -0.492 0.000 0.778 377 E N -0.822 119.386 120.200 0.013 0.000 2.401 377 E HA -0.132 4.221 4.350 0.005 0.000 0.199 377 E C 1.870 178.468 176.600 -0.004 0.000 1.023 377 E CA 0.537 56.979 56.400 0.071 0.000 0.859 377 E CB -0.592 29.165 29.700 0.096 0.000 0.780 377 E HN 0.238 nan 8.360 nan 0.000 0.523 378 R N -0.579 119.874 120.500 -0.079 0.000 2.139 378 R HA -0.147 4.196 4.340 0.005 0.000 0.243 378 R C 0.835 176.921 176.300 -0.356 0.000 1.145 378 R CA 1.144 57.108 56.100 -0.227 0.000 0.976 378 R CB -0.230 29.837 30.300 -0.389 0.000 0.866 378 R HN 0.228 nan 8.270 nan 0.000 0.449 379 F N -0.209 119.680 119.950 -0.102 0.000 2.660 379 F HA 0.087 4.618 4.527 0.005 0.000 0.302 379 F C 1.852 177.617 175.800 -0.059 0.000 1.103 379 F CA -0.140 57.795 58.000 -0.109 0.000 1.340 379 F CB 0.285 39.175 39.000 -0.182 0.000 1.048 379 F HN -0.081 nan 8.300 nan 0.000 0.551 380 E N 1.212 121.454 120.200 0.070 0.000 2.110 380 E HA -0.211 4.142 4.350 0.005 0.000 0.193 380 E C 0.495 177.122 176.600 0.045 0.000 0.988 380 E CA 1.042 57.483 56.400 0.069 0.000 0.804 380 E CB -0.105 29.628 29.700 0.055 0.000 0.745 380 E HN 0.126 nan 8.360 nan 0.000 0.458 381 N N -0.444 118.260 118.700 0.008 0.000 2.569 381 N HA 0.219 4.962 4.740 0.005 0.000 0.254 381 N C -2.368 173.135 175.510 -0.012 0.000 1.004 381 N CA -2.214 50.835 53.050 -0.002 0.000 0.904 381 N CB 1.472 39.946 38.487 -0.021 0.000 1.165 381 N HN -0.172 nan 8.380 nan 0.000 0.513 382 P HA -0.058 nan 4.420 nan 0.000 0.219 382 P C 0.759 178.061 177.300 0.003 0.000 1.146 382 P CA 1.007 64.133 63.100 0.043 0.000 0.808 382 P CB 0.384 32.130 31.700 0.078 0.000 0.779 383 S N -0.309 115.385 115.700 -0.009 0.000 2.447 383 S HA -0.052 4.421 4.470 0.005 0.000 0.233 383 S C 1.945 176.511 174.600 -0.058 0.000 1.006 383 S CA 1.052 59.238 58.200 -0.024 0.000 0.957 383 S CB -0.766 62.423 63.200 -0.017 0.000 0.773 383 S HN 0.188 nan 8.310 nan 0.000 0.507 384 A N 0.962 123.732 122.820 -0.083 0.000 2.206 384 A HA 0.196 4.519 4.320 0.005 0.000 0.211 384 A C 0.595 178.059 177.584 -0.200 0.000 1.158 384 A CA 0.316 52.275 52.037 -0.129 0.000 0.761 384 A CB -0.240 18.680 19.000 -0.133 0.000 0.801 384 A HN 0.336 nan 8.150 nan 0.000 0.473 385 I N 1.412 121.870 120.570 -0.187 0.000 2.312 385 I HA 0.284 4.457 4.170 0.005 0.000 0.291 385 I C -2.463 173.556 176.117 -0.165 0.000 1.031 385 I CA -3.143 58.004 61.300 -0.255 0.000 1.293 385 I CB 0.006 37.901 38.000 -0.174 0.000 1.403 385 I HN -0.034 nan 8.210 nan 0.000 0.484 386 P HA 0.058 nan 4.420 nan 0.000 0.268 386 P C -0.008 177.250 177.300 -0.071 0.000 1.208 386 P CA -0.355 62.669 63.100 -0.127 0.000 0.777 386 P CB 0.532 32.145 31.700 -0.145 0.000 0.875 387 Q N 1.766 121.518 119.800 -0.081 0.000 2.304 387 Q HA -0.123 4.220 4.340 0.005 0.000 0.301 387 Q C 0.108 176.051 176.000 -0.095 0.000 1.063 387 Q CA 0.429 56.131 55.803 -0.169 0.000 0.947 387 Q CB -0.046 28.540 28.738 -0.253 0.000 1.201 387 Q HN 0.538 nan 8.270 nan 0.000 0.389 388 H N 0.276 119.415 119.070 0.114 0.000 3.047 388 H HA -0.255 4.304 4.556 0.005 0.000 0.263 388 H C 0.536 175.969 175.328 0.174 0.000 1.168 388 H CA 0.939 57.071 56.048 0.139 0.000 1.152 388 H CB -1.747 28.076 29.762 0.103 0.000 1.278 388 H HN 0.654 nan 8.280 nan 0.000 0.339 389 A N -0.119 122.851 122.820 0.251 0.000 2.021 389 A HA 0.194 4.517 4.320 0.005 0.000 0.216 389 A C 0.677 178.629 177.584 0.612 0.000 1.163 389 A CA 0.715 52.921 52.037 0.281 0.000 0.676 389 A CB 0.299 19.291 19.000 -0.014 0.000 0.818 389 A HN 0.169 nan 8.150 nan 0.000 0.453 390 F N 0.511 120.700 119.950 0.399 0.000 2.496 390 F HA 0.515 5.045 4.527 0.005 0.000 0.341 390 F C -0.236 175.843 175.800 0.464 0.000 1.134 390 F CA -1.038 57.252 58.000 0.484 0.000 0.968 390 F CB 1.350 40.618 39.000 0.446 0.000 1.205 390 F HN -0.096 nan 8.300 nan 0.000 0.436 391 K N 7.287 127.831 120.400 0.239 0.000 3.278 391 K HA 0.199 4.522 4.320 0.005 0.000 0.200 391 K C -2.271 174.285 176.600 -0.074 0.000 1.107 391 K CA -1.100 55.240 56.287 0.088 0.000 0.923 391 K CB 0.903 33.555 32.500 0.253 0.000 0.787 391 K HN 0.338 nan 8.250 nan 0.000 0.481 392 P HA -0.073 nan 4.420 nan 0.000 0.230 392 P C 0.312 177.256 177.300 -0.594 0.000 1.158 392 P CA 0.767 63.604 63.100 -0.440 0.000 0.769 392 P CB 0.037 31.337 31.700 -0.667 0.000 0.807 393 F N -0.102 119.785 119.950 -0.104 0.000 2.684 393 F HA 0.449 4.979 4.527 0.005 0.000 0.298 393 F C 1.735 177.443 175.800 -0.153 0.000 1.120 393 F CA 0.419 58.371 58.000 -0.081 0.000 1.332 393 F CB -0.135 38.840 39.000 -0.042 0.000 0.986 393 F HN 0.038 nan 8.300 nan 0.000 0.524 394 G N 1.231 109.930 108.800 -0.168 0.000 2.584 394 G HA2 -0.267 3.696 3.960 0.005 0.000 0.229 394 G HA3 -0.267 3.696 3.960 0.005 0.000 0.229 394 G C -0.796 173.875 174.900 -0.383 0.000 1.320 394 G CA -0.422 44.304 45.100 -0.625 0.000 0.891 394 G HN 0.424 nan 8.290 nan 0.000 0.573 395 N N 0.391 118.825 118.700 -0.444 0.000 2.249 395 N HA 0.534 5.277 4.740 0.005 0.000 0.296 395 N C 0.769 176.246 175.510 -0.055 0.000 1.051 395 N CA 0.960 53.927 53.050 -0.139 0.000 0.815 395 N CB 1.608 40.044 38.487 -0.086 0.000 1.487 395 N HN 2.388 nan 8.380 nan 0.000 0.475 396 G N 2.723 111.552 108.800 0.047 0.000 2.566 396 G HA2 -0.387 3.576 3.960 0.005 0.000 0.280 396 G HA3 -0.387 3.576 3.960 0.005 0.000 0.280 396 G C 0.641 175.574 174.900 0.055 0.000 1.225 396 G CA 0.776 45.911 45.100 0.059 0.000 0.966 396 G HN 0.785 nan 8.290 nan 0.000 0.560 397 Q N -0.287 119.537 119.800 0.040 0.000 2.369 397 Q HA 0.109 4.452 4.340 0.005 0.000 0.206 397 Q C 1.813 177.873 176.000 0.100 0.000 0.963 397 Q CA 1.204 57.063 55.803 0.092 0.000 0.894 397 Q CB 0.105 28.888 28.738 0.076 0.000 0.965 397 Q HN 0.410 nan 8.270 nan 0.000 0.475 398 R N 0.774 121.252 120.500 -0.037 0.000 2.426 398 R HA 0.402 4.745 4.340 0.005 0.000 0.263 398 R C 0.099 176.383 176.300 -0.028 0.000 0.961 398 R CA 0.303 56.367 56.100 -0.061 0.000 1.086 398 R CB -0.017 30.152 30.300 -0.218 0.000 1.186 398 R HN 0.321 nan 8.270 nan 0.000 0.537 399 A N 0.393 123.221 122.820 0.012 0.000 2.327 399 A HA 0.066 4.389 4.320 0.005 0.000 0.255 399 A C 0.266 177.894 177.584 0.073 0.000 1.099 399 A CA -0.391 51.652 52.037 0.010 0.000 0.801 399 A CB 0.325 19.351 19.000 0.044 0.000 1.062 399 A HN 0.454 nan 8.150 nan 0.000 0.496 400 C N 1.916 121.273 119.300 0.094 0.000 2.601 400 C HA 0.082 4.545 4.460 0.005 0.000 0.405 400 C C 1.766 176.746 174.990 -0.017 0.000 1.441 400 C CA 0.227 59.298 59.018 0.088 0.000 1.555 400 C CB -2.170 25.721 27.740 0.252 0.000 2.450 400 C HN 0.748 nan 8.230 nan 0.000 0.614 401 I N 4.612 125.131 120.570 -0.084 0.000 2.614 401 I HA 0.022 4.195 4.170 0.005 0.000 0.258 401 I C 2.035 177.871 176.117 -0.468 0.000 1.189 401 I CA 1.676 62.823 61.300 -0.255 0.000 1.462 401 I CB -0.033 37.753 38.000 -0.357 0.000 1.092 401 I HN 0.922 nan 8.210 nan 0.000 0.442 402 G N -0.254 108.318 108.800 -0.382 0.000 3.233 402 G HA2 -0.104 3.860 3.960 0.005 0.000 0.227 402 G HA3 -0.104 3.860 3.960 0.005 0.000 0.227 402 G C 1.236 176.124 174.900 -0.020 0.000 1.175 402 G CA -0.074 44.895 45.100 -0.218 0.000 0.781 402 G HN 0.443 nan 8.290 nan 0.000 0.542 403 Q N 0.040 119.723 119.800 -0.195 0.000 2.061 403 Q HA -0.201 4.142 4.340 0.005 0.000 0.204 403 Q C 2.332 178.170 176.000 -0.270 0.000 0.984 403 Q CA 1.520 56.974 55.803 -0.583 0.000 0.846 403 Q CB -0.001 28.206 28.738 -0.885 0.000 0.902 403 Q HN 0.390 nan 8.270 nan 0.000 0.421 404 Q N -0.444 119.328 119.800 -0.047 0.000 2.119 404 Q HA -0.144 4.199 4.340 0.005 0.000 0.201 404 Q C 1.879 177.992 176.000 0.190 0.000 0.972 404 Q CA 1.031 56.878 55.803 0.073 0.000 0.847 404 Q CB -0.531 28.280 28.738 0.122 0.000 0.903 404 Q HN 0.399 nan 8.270 nan 0.000 0.433 405 F N 1.682 121.707 119.950 0.126 0.000 2.069 405 F HA -0.199 4.331 4.527 0.005 0.000 0.298 405 F C 2.289 178.172 175.800 0.139 0.000 1.113 405 F CA 1.522 59.610 58.000 0.147 0.000 1.214 405 F CB -0.366 38.720 39.000 0.143 0.000 0.978 405 F HN 0.077 nan 8.300 nan 0.000 0.474 406 A N 0.337 123.393 122.820 0.394 0.000 1.883 406 A HA -0.160 4.163 4.320 0.005 0.000 0.217 406 A C 2.280 179.996 177.584 0.220 0.000 1.186 406 A CA 1.926 54.157 52.037 0.324 0.000 0.624 406 A CB -1.193 18.029 19.000 0.370 0.000 0.822 406 A HN 0.485 nan 8.150 nan 0.000 0.444 407 L N -1.978 119.349 121.223 0.174 0.000 2.109 407 L HA -0.132 4.211 4.340 0.005 0.000 0.207 407 L C 2.601 179.533 176.870 0.103 0.000 1.086 407 L CA 1.540 56.468 54.840 0.145 0.000 0.760 407 L CB -0.585 41.537 42.059 0.106 0.000 0.910 407 L HN 0.609 nan 8.230 nan 0.000 0.437 408 H N 0.182 119.264 119.070 0.020 0.000 2.326 408 H HA -0.218 4.341 4.556 0.005 0.000 0.301 408 H C 2.150 177.460 175.328 -0.030 0.000 1.081 408 H CA 1.996 58.039 56.048 -0.008 0.000 1.334 408 H CB 0.212 29.974 29.762 0.001 0.000 1.385 408 H HN 0.210 nan 8.280 nan 0.000 0.504 409 E N 0.538 120.720 120.200 -0.031 0.000 2.048 409 E HA -0.241 4.112 4.350 0.005 0.000 0.202 409 E C 2.278 178.861 176.600 -0.030 0.000 1.021 409 E CA 1.974 58.333 56.400 -0.067 0.000 0.825 409 E CB -0.808 28.880 29.700 -0.020 0.000 0.756 409 E HN 0.537 nan 8.360 nan 0.000 0.454 410 A N -0.661 122.180 122.820 0.034 0.000 1.902 410 A HA -0.154 4.169 4.320 0.005 0.000 0.217 410 A C 2.496 180.093 177.584 0.022 0.000 1.181 410 A CA 2.183 54.255 52.037 0.058 0.000 0.623 410 A CB -1.032 18.039 19.000 0.118 0.000 0.818 410 A HN 0.415 nan 8.150 nan 0.000 0.443 411 T N 0.143 114.685 114.554 -0.019 0.000 2.737 411 T HA -0.115 4.238 4.350 0.005 0.000 0.265 411 T C 1.861 176.520 174.700 -0.069 0.000 1.038 411 T CA 1.423 63.499 62.100 -0.040 0.000 1.144 411 T CB -0.412 68.412 68.868 -0.073 0.000 0.866 411 T HN 0.358 nan 8.240 nan 0.000 0.434 412 L N 1.491 122.620 121.223 -0.157 0.000 1.990 412 L HA -0.087 4.256 4.340 0.005 0.000 0.213 412 L C 2.386 179.232 176.870 -0.040 0.000 1.072 412 L CA 1.747 56.511 54.840 -0.128 0.000 0.755 412 L CB -0.801 41.138 42.059 -0.200 0.000 0.889 412 L HN 0.079 nan 8.230 nan 0.000 0.432 413 V N -0.665 119.231 119.914 -0.029 0.000 2.323 413 V HA -0.223 3.900 4.120 0.005 0.000 0.244 413 V C 2.465 178.591 176.094 0.054 0.000 1.041 413 V CA 1.619 63.920 62.300 0.001 0.000 1.025 413 V CB -0.652 31.169 31.823 -0.003 0.000 0.656 413 V HN 0.518 nan 8.190 nan 0.000 0.451 414 L N 1.365 122.627 121.223 0.066 0.000 2.083 414 L HA 0.009 4.352 4.340 0.005 0.000 0.209 414 L C 2.325 179.273 176.870 0.130 0.000 1.083 414 L CA 2.309 57.213 54.840 0.107 0.000 0.752 414 L CB -1.274 40.844 42.059 0.100 0.000 0.899 414 L HN 0.273 nan 8.230 nan 0.000 0.433 415 G N -0.606 108.249 108.800 0.091 0.000 2.446 415 G HA2 -0.316 3.647 3.960 0.005 0.000 0.217 415 G HA3 -0.316 3.647 3.960 0.005 0.000 0.217 415 G C 1.550 176.525 174.900 0.125 0.000 1.168 415 G CA 1.193 46.349 45.100 0.094 0.000 0.771 415 G HN 0.419 nan 8.290 nan 0.000 0.551 416 M N -0.288 119.390 119.600 0.131 0.000 2.175 416 M HA 0.053 4.536 4.480 0.005 0.000 0.264 416 M C 2.749 179.248 176.300 0.331 0.000 1.063 416 M CA 1.233 56.659 55.300 0.210 0.000 1.119 416 M CB -0.321 32.372 32.600 0.156 0.000 1.377 416 M HN 0.211 nan 8.290 nan 0.000 0.415 417 M N 0.088 119.892 119.600 0.340 0.000 2.080 417 M HA -0.227 4.256 4.480 0.005 0.000 0.260 417 M C 2.060 178.764 176.300 0.673 0.000 1.068 417 M CA 1.700 57.370 55.300 0.616 0.000 1.109 417 M CB -0.501 32.418 32.600 0.531 0.000 1.342 417 M HN 0.267 nan 8.290 nan 0.000 0.405 418 L N -0.337 121.149 121.223 0.438 0.000 2.156 418 L HA -0.175 4.168 4.340 0.005 0.000 0.208 418 L C 2.542 179.525 176.870 0.189 0.000 1.095 418 L CA 0.998 56.055 54.840 0.362 0.000 0.770 418 L CB -0.612 41.596 42.059 0.249 0.000 0.914 418 L HN 0.323 nan 8.230 nan 0.000 0.439 419 K N -0.633 119.824 120.400 0.096 0.000 2.057 419 K HA -0.181 4.142 4.320 0.005 0.000 0.207 419 K C 1.976 178.405 176.600 -0.284 0.000 1.049 419 K CA 1.296 57.510 56.287 -0.122 0.000 0.931 419 K CB 0.033 32.401 32.500 -0.220 0.000 0.714 419 K HN 0.400 nan 8.250 nan 0.000 0.440 420 H N -1.724 117.267 119.070 -0.132 0.000 2.582 420 H HA 0.142 4.701 4.556 0.006 0.000 0.269 420 H C -0.270 174.507 175.328 -0.918 0.000 0.962 420 H CA 0.434 56.158 56.048 -0.540 0.000 1.230 420 H CB 0.468 29.813 29.762 -0.696 0.000 1.445 420 H HN 0.010 nan 8.280 nan 0.000 0.528 421 F N 0.576 120.535 119.950 0.015 0.000 2.588 421 F HA 0.269 4.799 4.527 0.004 0.000 0.310 421 F C -0.098 175.470 175.800 -0.386 0.000 1.082 421 F CA -1.254 56.584 58.000 -0.269 0.000 0.929 421 F CB 1.565 40.211 39.000 -0.591 0.000 1.254 421 F HN -0.232 nan 8.300 nan 0.000 0.455 422 D N 1.189 121.483 120.400 -0.176 0.000 2.283 422 D HA 0.401 5.045 4.640 0.005 0.000 0.248 422 D C -0.988 175.062 176.300 -0.416 0.000 1.072 422 D CA 0.174 54.077 54.000 -0.161 0.000 0.929 422 D CB 1.377 42.147 40.800 -0.049 0.000 1.182 422 D HN 0.151 nan 8.370 nan 0.000 0.433 423 F N 0.345 120.342 119.950 0.079 0.000 2.532 423 F HA 0.266 4.796 4.527 0.005 0.000 0.321 423 F C 0.601 176.413 175.800 0.020 0.000 1.089 423 F CA -0.835 57.177 58.000 0.019 0.000 0.926 423 F CB 1.946 40.959 39.000 0.022 0.000 1.168 423 F HN 0.104 nan 8.300 nan 0.000 0.459 424 E N 1.716 122.018 120.200 0.169 0.000 2.199 424 E HA 0.140 4.493 4.350 0.005 0.000 0.265 424 E C -1.448 175.263 176.600 0.184 0.000 0.882 424 E CA -0.658 55.822 56.400 0.134 0.000 0.759 424 E CB 1.322 31.061 29.700 0.066 0.000 1.148 424 E HN 0.555 nan 8.360 nan 0.000 0.412 425 D N 3.452 123.957 120.400 0.174 0.000 2.608 425 D HA 0.006 4.649 4.640 0.005 0.000 0.224 425 D C 0.977 177.362 176.300 0.141 0.000 1.123 425 D CA 0.043 54.150 54.000 0.179 0.000 1.030 425 D CB -0.254 40.631 40.800 0.140 0.000 1.093 425 D HN 0.636 nan 8.370 nan 0.000 0.497 426 H N -0.913 118.173 119.070 0.026 0.000 2.491 426 H HA -0.072 4.487 4.556 0.005 0.000 0.290 426 H C 1.530 176.862 175.328 0.007 0.000 1.050 426 H CA 1.463 57.514 56.048 0.005 0.000 1.309 426 H CB -0.007 29.741 29.762 -0.023 0.000 1.392 426 H HN 0.215 nan 8.280 nan 0.000 0.554 427 T N -2.948 111.320 114.554 -0.477 0.000 3.086 427 T HA 0.008 4.361 4.350 0.005 0.000 0.250 427 T C 0.733 175.379 174.700 -0.090 0.000 1.074 427 T CA 0.085 61.997 62.100 -0.314 0.000 0.988 427 T CB -0.354 68.279 68.868 -0.391 0.000 0.988 427 T HN 0.460 nan 8.240 nan 0.000 0.530 428 N N 1.175 119.863 118.700 -0.019 0.000 2.671 428 N HA -0.223 4.520 4.740 0.005 0.000 0.261 428 N C -0.625 174.918 175.510 0.055 0.000 1.053 428 N CA 0.171 53.237 53.050 0.028 0.000 0.732 428 N CB -2.279 36.209 38.487 0.002 0.000 0.887 428 N HN 0.779 nan 8.380 nan 0.000 0.546 429 Y N 0.852 121.147 120.300 -0.007 0.000 2.717 429 Y HA 0.117 4.670 4.550 0.006 0.000 0.330 429 Y C 0.497 176.402 175.900 0.009 0.000 1.217 429 Y CA 0.245 58.352 58.100 0.012 0.000 1.506 429 Y CB 0.499 39.036 38.460 0.128 0.000 1.268 429 Y HN 0.263 nan 8.280 nan 0.000 0.561 430 E N 6.898 126.660 120.200 -0.730 0.000 2.081 430 E HA 0.167 4.520 4.350 0.005 0.000 0.281 430 E C -0.984 174.941 176.600 -1.125 0.000 0.986 430 E CA -1.054 54.955 56.400 -0.652 0.000 0.796 430 E CB 1.093 30.579 29.700 -0.356 0.000 1.085 430 E HN 0.575 nan 8.360 nan 0.000 0.398 431 L N 3.805 124.504 121.223 -0.873 0.000 2.640 431 L HA -0.060 4.283 4.340 0.005 0.000 0.280 431 L C -0.438 176.103 176.870 -0.547 0.000 1.229 431 L CA 1.084 55.423 54.840 -0.834 0.000 0.919 431 L CB 0.067 41.692 42.059 -0.724 0.000 1.168 431 L HN 0.449 nan 8.230 nan 0.000 0.496 432 D N 5.658 125.818 120.400 -0.401 0.000 2.476 432 D HA 0.297 4.940 4.640 0.005 0.000 0.251 432 D C -0.860 175.313 176.300 -0.211 0.000 1.291 432 D CA -0.247 53.609 54.000 -0.240 0.000 0.939 432 D CB 0.646 41.360 40.800 -0.144 0.000 1.221 432 D HN 0.447 nan 8.370 nan 0.000 0.567 433 I N 3.368 123.790 120.570 -0.246 0.000 2.304 433 I HA 0.229 4.402 4.170 0.005 0.000 0.291 433 I C 0.665 176.705 176.117 -0.127 0.000 1.018 433 I CA -0.691 60.469 61.300 -0.233 0.000 1.260 433 I CB 1.188 38.974 38.000 -0.356 0.000 1.390 433 I HN 0.089 nan 8.210 nan 0.000 0.475 434 K N 6.794 127.140 120.400 -0.091 0.000 2.174 434 K HA 0.359 4.683 4.320 0.005 0.000 0.275 434 K C -0.600 175.997 176.600 -0.006 0.000 1.015 434 K CA -0.431 55.831 56.287 -0.043 0.000 0.933 434 K CB 0.959 33.438 32.500 -0.035 0.000 1.025 434 K HN 0.531 nan 8.250 nan 0.000 0.463 435 E N 2.732 122.939 120.200 0.011 0.000 2.165 435 E HA 0.154 4.507 4.350 0.005 0.000 0.266 435 E C -0.373 176.257 176.600 0.050 0.000 0.889 435 E CA -0.568 55.856 56.400 0.040 0.000 0.756 435 E CB 1.988 31.712 29.700 0.040 0.000 1.131 435 E HN 0.844 nan 8.360 nan 0.000 0.411 436 T N -0.390 114.207 114.554 0.072 0.000 1.594 436 T HA 0.105 4.458 4.350 0.005 0.000 0.179 436 T C 1.135 175.899 174.700 0.107 0.000 0.686 436 T CA -0.549 61.602 62.100 0.085 0.000 1.183 436 T CB -0.242 68.684 68.868 0.096 0.000 3.378 436 T HN 0.253 nan 8.240 nan 0.000 0.412 437 L N 2.479 123.781 121.223 0.131 0.000 2.201 437 L HA 0.242 4.585 4.340 0.005 0.000 0.212 437 L C 0.912 177.861 176.870 0.131 0.000 1.105 437 L CA 1.706 56.635 54.840 0.148 0.000 0.775 437 L CB -0.833 41.327 42.059 0.168 0.000 0.913 437 L HN 1.005 nan 8.230 nan 0.000 0.440 438 T N -3.806 110.818 114.554 0.118 0.000 2.831 438 T HA 0.515 4.868 4.350 0.005 0.000 0.287 438 T C -0.459 174.315 174.700 0.123 0.000 1.070 438 T CA -0.918 61.253 62.100 0.119 0.000 1.010 438 T CB 1.032 69.968 68.868 0.113 0.000 1.264 438 T HN -0.037 nan 8.240 nan 0.000 0.532 439 L N 0.918 122.240 121.223 0.165 0.000 2.295 439 L HA 0.661 5.005 4.340 0.005 0.000 0.285 439 L C -0.012 177.026 176.870 0.279 0.000 1.035 439 L CA -0.790 54.176 54.840 0.210 0.000 0.806 439 L CB 1.228 43.445 42.059 0.262 0.000 1.214 439 L HN 0.627 nan 8.230 nan 0.000 0.426 440 K N 3.222 123.672 120.400 0.085 0.000 2.527 440 K HA 0.409 4.732 4.320 0.005 0.000 0.260 440 K C -2.733 173.632 176.600 -0.392 0.000 0.937 440 K CA -1.819 54.361 56.287 -0.179 0.000 0.826 440 K CB 2.572 35.004 32.500 -0.114 0.000 1.359 440 K HN 0.178 nan 8.250 nan 0.000 0.434 441 P HA 0.051 nan 4.420 nan 0.000 0.268 441 P C -0.856 176.315 177.300 -0.215 0.000 1.541 441 P CA -0.105 62.670 63.100 -0.541 0.000 1.093 441 P CB 0.177 31.425 31.700 -0.753 0.000 1.551 442 E N 2.692 122.826 120.200 -0.109 0.000 2.384 442 E HA 0.277 4.630 4.350 0.005 0.000 0.266 442 E C 1.168 177.801 176.600 0.055 0.000 1.012 442 E CA 0.384 56.763 56.400 -0.035 0.000 0.901 442 E CB -0.260 29.423 29.700 -0.028 0.000 0.967 442 E HN 0.661 nan 8.360 nan 0.000 0.435 443 G N 3.924 112.729 108.800 0.009 0.000 2.162 443 G HA2 -0.311 3.652 3.960 0.005 0.000 0.260 443 G HA3 -0.311 3.652 3.960 0.005 0.000 0.260 443 G C -0.125 174.719 174.900 -0.094 0.000 0.976 443 G CA 0.156 45.277 45.100 0.034 0.000 0.655 443 G HN 0.530 nan 8.290 nan 0.000 0.533 444 F N 2.378 121.969 119.950 -0.598 0.000 2.506 444 F HA 0.534 5.064 4.527 0.006 0.000 0.371 444 F C 0.509 175.991 175.800 -0.530 0.000 1.078 444 F CA -1.093 56.219 58.000 -1.146 0.000 1.195 444 F CB 0.807 39.159 39.000 -1.080 0.000 1.099 444 F HN 0.568 nan 8.300 nan 0.000 0.548 445 V N 6.130 125.750 119.914 -0.490 0.000 2.823 445 V HA 0.911 5.035 4.120 0.005 0.000 0.312 445 V C -0.784 175.116 176.094 -0.324 0.000 1.072 445 V CA -0.603 61.472 62.300 -0.374 0.000 0.937 445 V CB 0.971 32.700 31.823 -0.157 0.000 1.013 445 V HN 0.877 nan 8.190 nan 0.000 0.430 446 V N 0.349 120.106 119.914 -0.261 0.000 3.181 446 V HA 0.739 4.862 4.120 0.005 0.000 0.308 446 V C -0.781 175.211 176.094 -0.169 0.000 1.214 446 V CA -1.056 61.198 62.300 -0.077 0.000 1.053 446 V CB 2.187 33.885 31.823 -0.208 0.000 1.069 446 V HN 0.998 nan 8.190 nan 0.000 0.441 447 K N 0.977 121.263 120.400 -0.189 0.000 2.207 447 K HA 0.853 5.176 4.320 0.005 0.000 0.255 447 K C -0.725 175.723 176.600 -0.253 0.000 0.941 447 K CA -0.396 55.697 56.287 -0.323 0.000 0.825 447 K CB 2.176 34.450 32.500 -0.375 0.000 1.119 447 K HN 1.146 nan 8.250 nan 0.000 0.430 448 A N 2.963 125.556 122.820 -0.379 0.000 2.304 448 A HA 0.296 4.619 4.320 0.005 0.000 0.314 448 A C -0.820 176.635 177.584 -0.215 0.000 1.187 448 A CA -0.652 51.098 52.037 -0.479 0.000 0.810 448 A CB 0.663 19.127 19.000 -0.894 0.000 1.183 448 A HN 0.682 nan 8.150 nan 0.000 0.487 449 K N 2.574 122.900 120.400 -0.124 0.000 2.234 449 K HA 0.372 4.695 4.320 0.005 0.000 0.277 449 K C 0.089 176.739 176.600 0.083 0.000 1.038 449 K CA -0.176 56.105 56.287 -0.011 0.000 0.888 449 K CB 0.854 33.328 32.500 -0.044 0.000 1.091 449 K HN 0.642 nan 8.250 nan 0.000 0.467 450 S N 3.322 119.096 115.700 0.123 0.000 2.549 450 S HA 0.040 4.513 4.470 0.005 0.000 0.286 450 S C 0.658 175.209 174.600 -0.082 0.000 1.314 450 S CA 0.097 58.302 58.200 0.009 0.000 1.062 450 S CB 0.502 63.709 63.200 0.013 0.000 0.865 450 S HN 0.684 nan 8.310 nan 0.000 0.498 451 K N 2.344 122.638 120.400 -0.177 0.000 2.444 451 K HA 0.099 4.422 4.320 0.005 0.000 0.193 451 K C -0.064 176.468 176.600 -0.113 0.000 1.024 451 K CA -0.087 56.119 56.287 -0.134 0.000 1.077 451 K CB 0.064 32.467 32.500 -0.162 0.000 0.833 451 K HN 0.522 nan 8.250 nan 0.000 0.517 452 K N 0.585 120.920 120.400 -0.108 0.000 3.096 452 K HA -0.190 4.133 4.320 0.005 0.000 0.266 452 K C -0.634 175.933 176.600 -0.055 0.000 1.043 452 K CA 0.821 57.069 56.287 -0.066 0.000 0.758 452 K CB -2.194 30.279 32.500 -0.045 0.000 1.260 452 K HN 0.302 nan 8.250 nan 0.000 0.481 453 I N 2.526 123.065 120.570 -0.053 0.000 2.312 453 I HA 0.171 4.344 4.170 0.005 0.000 0.290 453 I C -1.447 174.714 176.117 0.072 0.000 1.008 453 I CA -2.042 59.237 61.300 -0.034 0.000 1.226 453 I CB 1.161 39.057 38.000 -0.173 0.000 1.371 453 I HN -0.083 nan 8.210 nan 0.000 0.468 454 P HA 0.285 nan 4.420 nan 0.000 0.274 454 P C -1.091 176.255 177.300 0.077 0.000 1.231 454 P CA -0.281 62.839 63.100 0.033 0.000 0.790 454 P CB 1.183 32.886 31.700 0.006 0.000 0.951 455 L N 0.000 121.236 121.223 0.021 0.000 2.949 455 L HA 0.000 4.343 4.340 0.005 0.000 0.249 455 L CA 0.000 54.848 54.840 0.013 0.000 0.813 455 L CB 0.000 42.043 42.059 -0.027 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502