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 2g8y_1_B DATA FIRST_RESID 4 DATA SEQUENCE GHRFDAQTLH SFIQAVFRQX GSEEQEAKLV ADHLIAANLA GHDSHGIGXF DATA SEQUENCE PSYVRSWSQG HLQINHHAKT VKEAGAAVTL DGDRAFGQVA AHEAXALGIE DATA SEQUENCE KAHQHGIAAV ALHNSHHIGR IGYWAEQCAA AGFVSIHFVS VVGIPXVAPF DATA SEQUENCE HGRDSRFGTN PFCVVFPRKD NFPLLLDYAT SAIAFGKTRV AWHKGVPVPP DATA SEQUENCE GCLIDVNGVP TTNPAVXQES PLGSLLTFAE HKGYALAAXC EILGGALSGG DATA SEQUENCE KTTHQETLQT SPDAILNCXT TIIINPELFG APDCNAQTEA FAEWVKASPH DATA SEQUENCE DDDKPILLPG EWEVNTRRER QKQGIPLDAG SWQAICDAAR QIGXPEETLQ DATA SEQUENCE AFCQQLAS 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.935 174.900 0.059 0.000 0.946 4 G CA 0.000 45.131 45.100 0.052 0.000 0.502 5 H N -1.094 117.874 119.070 -0.170 0.000 2.950 5 H HA 0.665 5.221 4.556 0.000 0.000 0.307 5 H C -1.017 174.042 175.328 -0.449 0.000 1.403 5 H CA -0.686 55.130 56.048 -0.387 0.000 1.145 5 H CB 1.662 31.038 29.762 -0.644 0.000 1.844 5 H HN 0.420 nan 8.280 nan 0.000 0.515 6 R N 2.072 122.246 120.500 -0.544 0.000 2.393 6 R HA 0.353 4.693 4.340 0.000 0.000 0.315 6 R C -1.340 174.717 176.300 -0.406 0.000 0.952 6 R CA -0.593 55.298 56.100 -0.348 0.000 0.842 6 R CB 1.006 31.152 30.300 -0.256 0.000 1.163 6 R HN 0.269 nan 8.270 nan 0.000 0.450 7 F N 0.654 120.546 119.950 -0.098 0.000 2.469 7 F HA 0.150 4.677 4.527 -0.000 0.000 0.332 7 F C 0.752 176.518 175.800 -0.057 0.000 1.103 7 F CA -0.989 56.948 58.000 -0.104 0.000 0.979 7 F CB 1.310 40.204 39.000 -0.177 0.000 1.137 7 F HN 0.422 nan 8.300 nan 0.000 0.463 8 D N 2.168 122.647 120.400 0.131 0.000 2.434 8 D HA 0.209 4.849 4.640 0.000 0.000 0.252 8 D C 0.997 177.365 176.300 0.114 0.000 1.185 8 D CA 0.345 54.400 54.000 0.091 0.000 0.886 8 D CB 1.337 42.178 40.800 0.070 0.000 1.148 8 D HN 0.631 nan 8.370 nan 0.000 0.483 9 A N 3.853 126.725 122.820 0.086 0.000 1.908 9 A HA -0.270 4.050 4.320 0.000 0.000 0.218 9 A C 1.995 179.648 177.584 0.115 0.000 1.181 9 A CA 1.839 53.931 52.037 0.092 0.000 0.627 9 A CB -0.707 18.330 19.000 0.062 0.000 0.818 9 A HN 0.812 nan 8.150 nan 0.000 0.445 10 Q N -0.965 118.887 119.800 0.088 0.000 2.079 10 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 10 Q C 2.021 178.110 176.000 0.148 0.000 0.974 10 Q CA 2.030 57.885 55.803 0.087 0.000 0.840 10 Q CB -0.219 28.544 28.738 0.043 0.000 0.898 10 Q HN 0.649 nan 8.270 nan 0.000 0.430 11 T N 1.215 115.857 114.554 0.147 0.000 2.777 11 T HA -0.139 4.211 4.350 0.000 0.000 0.266 11 T C 1.675 176.501 174.700 0.210 0.000 1.040 11 T CA 0.999 63.213 62.100 0.190 0.000 1.141 11 T CB -0.231 68.741 68.868 0.173 0.000 0.868 11 T HN 0.185 nan 8.240 nan 0.000 0.444 12 L N 0.900 122.223 121.223 0.166 0.000 2.083 12 L HA -0.104 4.236 4.340 0.000 0.000 0.209 12 L C 2.400 179.357 176.870 0.145 0.000 1.083 12 L CA 1.743 56.660 54.840 0.128 0.000 0.752 12 L CB -0.735 41.357 42.059 0.054 0.000 0.899 12 L HN 0.363 nan 8.230 nan 0.000 0.433 13 H N -1.025 118.084 119.070 0.064 0.000 2.319 13 H HA -0.133 4.423 4.556 0.000 0.000 0.299 13 H C 2.108 177.447 175.328 0.017 0.000 1.092 13 H CA 1.843 57.912 56.048 0.035 0.000 1.302 13 H CB 0.162 29.946 29.762 0.036 0.000 1.373 13 H HN 0.393 nan 8.280 nan 0.000 0.497 14 S N 0.441 116.283 115.700 0.237 0.000 2.370 14 S HA -0.159 4.311 4.470 0.000 0.000 0.226 14 S C 1.955 176.525 174.600 -0.050 0.000 1.033 14 S CA 1.261 59.574 58.200 0.189 0.000 1.011 14 S CB -0.641 62.753 63.200 0.323 0.000 0.852 14 S HN 0.430 nan 8.310 nan 0.000 0.457 15 F N 2.476 122.215 119.950 -0.351 0.000 2.075 15 F HA -0.088 4.439 4.527 -0.000 0.000 0.297 15 F C 1.907 177.328 175.800 -0.631 0.000 1.113 15 F CA 1.129 58.590 58.000 -0.899 0.000 1.218 15 F CB -0.596 38.044 39.000 -0.600 0.000 0.984 15 F HN 0.101 nan 8.300 nan 0.000 0.472 16 I N 0.184 120.418 120.570 -0.559 0.000 2.163 16 I HA -0.365 3.805 4.170 0.000 0.000 0.243 16 I C 2.581 178.418 176.117 -0.467 0.000 1.085 16 I CA 1.932 62.876 61.300 -0.594 0.000 1.347 16 I CB -0.787 37.052 38.000 -0.268 0.000 1.044 16 I HN 0.328 nan 8.210 nan 0.000 0.408 17 Q N 0.987 120.574 119.800 -0.355 0.000 2.096 17 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 17 Q C 2.278 178.146 176.000 -0.220 0.000 0.982 17 Q CA 2.093 57.763 55.803 -0.222 0.000 0.850 17 Q CB -0.114 28.531 28.738 -0.155 0.000 0.901 17 Q HN 0.551 nan 8.270 nan 0.000 0.422 18 A N -0.417 122.215 122.820 -0.313 0.000 1.969 18 A HA -0.089 4.231 4.320 0.000 0.000 0.218 18 A C 2.155 179.504 177.584 -0.392 0.000 1.169 18 A CA 1.199 53.086 52.037 -0.250 0.000 0.635 18 A CB -0.463 18.447 19.000 -0.151 0.000 0.810 18 A HN 0.319 nan 8.150 nan 0.000 0.445 19 V N -1.351 118.123 119.914 -0.732 0.000 2.379 19 V HA -0.177 3.943 4.120 0.000 0.000 0.245 19 V C 2.225 177.871 176.094 -0.747 0.000 1.044 19 V CA 1.815 63.563 62.300 -0.920 0.000 1.036 19 V CB -0.763 30.094 31.823 -1.609 0.000 0.664 19 V HN 0.590 nan 8.190 nan 0.000 0.453 20 F N 0.027 119.700 119.950 -0.461 0.000 2.206 20 F HA -0.046 4.481 4.527 0.000 0.000 0.298 20 F C 2.511 178.177 175.800 -0.223 0.000 1.090 20 F CA 0.950 58.767 58.000 -0.306 0.000 1.323 20 F CB -0.494 38.286 39.000 -0.367 0.000 1.028 20 F HN 0.021 nan 8.300 nan 0.000 0.492 21 R N 0.464 120.925 120.500 -0.065 0.000 2.091 21 R HA -0.131 4.209 4.340 0.000 0.000 0.238 21 R C 1.373 177.630 176.300 -0.071 0.000 1.136 21 R CA 0.759 56.826 56.100 -0.054 0.000 0.959 21 R CB -1.063 29.212 30.300 -0.043 0.000 0.856 21 R HN 0.307 nan 8.270 nan 0.000 0.437 25 S N 1.668 117.370 115.700 0.002 0.000 2.558 25 S HA 0.243 4.713 4.470 0.000 0.000 0.288 25 S C 0.506 175.103 174.600 -0.005 0.000 1.318 25 S CA 0.103 58.307 58.200 0.007 0.000 1.056 25 S CB 1.054 64.231 63.200 -0.037 0.000 0.853 25 S HN 0.453 nan 8.310 nan 0.000 0.505 26 E N 1.312 121.515 120.200 0.005 0.000 2.391 26 E HA 0.011 4.361 4.350 0.000 0.000 0.255 26 E C 1.300 177.896 176.600 -0.007 0.000 1.187 26 E CA -0.352 56.055 56.400 0.012 0.000 0.941 26 E CB 0.404 30.128 29.700 0.040 0.000 1.010 26 E HN 0.781 nan 8.360 nan 0.000 0.458 27 E N 0.922 121.124 120.200 0.004 0.000 2.058 27 E HA -0.328 4.022 4.350 0.000 0.000 0.194 27 E C 1.915 178.507 176.600 -0.014 0.000 0.997 27 E CA 1.584 57.983 56.400 -0.002 0.000 0.801 27 E CB 0.126 29.835 29.700 0.014 0.000 0.746 27 E HN 0.390 nan 8.360 nan 0.000 0.450 28 Q N 1.072 120.872 119.800 0.000 0.000 2.079 28 Q HA -0.206 4.134 4.340 0.000 0.000 0.200 28 Q C 1.870 177.838 176.000 -0.054 0.000 0.974 28 Q CA 2.186 57.986 55.803 -0.005 0.000 0.840 28 Q CB -0.204 28.554 28.738 0.034 0.000 0.898 28 Q HN 0.411 nan 8.270 nan 0.000 0.430 29 E N -0.687 119.472 120.200 -0.068 0.000 2.058 29 E HA -0.229 4.121 4.350 0.000 0.000 0.194 29 E C 1.777 178.198 176.600 -0.298 0.000 0.997 29 E CA 1.360 57.659 56.400 -0.168 0.000 0.801 29 E CB -0.366 29.246 29.700 -0.147 0.000 0.746 29 E HN 0.441 nan 8.360 nan 0.000 0.450 30 A N 1.433 124.116 122.820 -0.229 0.000 1.902 30 A HA -0.241 4.079 4.320 0.000 0.000 0.217 30 A C 2.160 179.612 177.584 -0.220 0.000 1.181 30 A CA 1.858 53.750 52.037 -0.241 0.000 0.623 30 A CB -0.614 18.325 19.000 -0.102 0.000 0.818 30 A HN 0.285 nan 8.150 nan 0.000 0.443 31 K N -0.278 120.049 120.400 -0.122 0.000 2.026 31 K HA -0.105 4.215 4.320 0.000 0.000 0.208 31 K C 1.931 178.482 176.600 -0.082 0.000 1.048 31 K CA 1.565 57.823 56.287 -0.049 0.000 0.929 31 K CB -0.344 32.164 32.500 0.014 0.000 0.713 31 K HN 0.472 nan 8.250 nan 0.000 0.439 32 L N 0.742 121.882 121.223 -0.137 0.000 2.046 32 L HA -0.191 4.149 4.340 0.000 0.000 0.208 32 L C 2.429 179.196 176.870 -0.172 0.000 1.077 32 L CA 0.895 55.651 54.840 -0.140 0.000 0.747 32 L CB -0.347 41.611 42.059 -0.169 0.000 0.896 32 L HN 0.066 nan 8.230 nan 0.000 0.432 33 V N -0.028 119.662 119.914 -0.373 0.000 2.295 33 V HA -0.285 3.835 4.120 0.000 0.000 0.246 33 V C 2.763 178.664 176.094 -0.322 0.000 1.049 33 V CA 1.819 63.807 62.300 -0.520 0.000 1.024 33 V CB -0.992 30.082 31.823 -1.249 0.000 0.648 33 V HN 0.480 nan 8.190 nan 0.000 0.447 34 A N 0.031 122.655 122.820 -0.328 0.000 1.908 34 A HA -0.277 4.043 4.320 0.000 0.000 0.218 34 A C 1.981 179.453 177.584 -0.186 0.000 1.181 34 A CA 2.159 53.981 52.037 -0.359 0.000 0.627 34 A CB -0.710 17.858 19.000 -0.720 0.000 0.818 34 A HN 0.547 nan 8.150 nan 0.000 0.445 35 D N -1.333 119.083 120.400 0.026 0.000 2.104 35 D HA -0.175 4.465 4.640 0.000 0.000 0.194 35 D C 1.857 178.152 176.300 -0.009 0.000 0.994 35 D CA 1.588 55.697 54.000 0.183 0.000 0.830 35 D CB -0.557 40.364 40.800 0.202 0.000 0.959 35 D HN 0.645 nan 8.370 nan 0.000 0.452 36 H N 0.768 119.664 119.070 -0.289 0.000 2.326 36 H HA -0.010 4.546 4.556 -0.000 0.000 0.301 36 H C 2.340 177.462 175.328 -0.343 0.000 1.081 36 H CA 0.919 56.550 56.048 -0.696 0.000 1.334 36 H CB -0.225 29.136 29.762 -0.669 0.000 1.385 36 H HN 0.104 nan 8.280 nan 0.000 0.504 37 L N 0.352 121.580 121.223 0.009 0.000 2.017 37 L HA -0.196 4.144 4.340 0.000 0.000 0.208 37 L C 2.818 179.703 176.870 0.026 0.000 1.073 37 L CA 0.811 55.700 54.840 0.081 0.000 0.745 37 L CB -0.402 41.737 42.059 0.133 0.000 0.894 37 L HN 0.253 nan 8.230 nan 0.000 0.432 38 I N 0.457 121.041 120.570 0.024 0.000 2.226 38 I HA -0.239 3.931 4.170 0.000 0.000 0.245 38 I C 2.886 179.026 176.117 0.039 0.000 1.100 38 I CA 1.496 62.836 61.300 0.066 0.000 1.374 38 I CB -1.292 36.807 38.000 0.164 0.000 1.057 38 I HN 0.193 nan 8.210 nan 0.000 0.413 39 A N 1.041 123.858 122.820 -0.006 0.000 1.940 39 A HA -0.146 4.174 4.320 0.000 0.000 0.219 39 A C 2.577 180.141 177.584 -0.032 0.000 1.176 39 A CA 2.011 54.043 52.037 -0.008 0.000 0.631 39 A CB -0.646 18.382 19.000 0.046 0.000 0.814 39 A HN 0.435 nan 8.150 nan 0.000 0.446 40 A N 0.170 122.935 122.820 -0.092 0.000 1.898 40 A HA -0.181 4.139 4.320 0.000 0.000 0.216 40 A C 1.880 179.531 177.584 0.112 0.000 1.181 40 A CA 1.721 53.774 52.037 0.025 0.000 0.620 40 A CB -0.758 18.278 19.000 0.060 0.000 0.819 40 A HN 0.675 nan 8.150 nan 0.000 0.442 41 N N -0.050 118.700 118.700 0.084 0.000 2.120 41 N HA -0.077 4.663 4.740 0.000 0.000 0.188 41 N C 1.601 177.136 175.510 0.042 0.000 1.024 41 N CA 1.376 54.474 53.050 0.080 0.000 0.852 41 N CB -0.314 38.218 38.487 0.076 0.000 1.003 41 N HN 0.430 nan 8.380 nan 0.000 0.424 42 L N 0.443 121.682 121.223 0.027 0.000 2.046 42 L HA -0.124 4.216 4.340 0.000 0.000 0.208 42 L C 2.253 179.097 176.870 -0.044 0.000 1.077 42 L CA 0.971 55.806 54.840 -0.008 0.000 0.747 42 L CB -0.479 41.580 42.059 0.000 0.000 0.896 42 L HN 0.237 nan 8.230 nan 0.000 0.432 43 A N -0.572 122.248 122.820 0.001 0.000 2.216 43 A HA 0.128 4.448 4.320 0.000 0.000 0.214 43 A C 1.771 179.318 177.584 -0.062 0.000 1.160 43 A CA 0.976 53.018 52.037 0.009 0.000 0.725 43 A CB -0.654 18.442 19.000 0.159 0.000 0.784 43 A HN 0.606 nan 8.150 nan 0.000 0.472 44 G N -1.776 106.991 108.800 -0.054 0.000 2.141 44 G HA2 -0.216 3.744 3.960 0.000 0.000 0.242 44 G HA3 -0.216 3.744 3.960 0.000 0.000 0.242 44 G C 0.069 174.991 174.900 0.036 0.000 0.982 44 G CA 0.294 45.369 45.100 -0.041 0.000 0.662 44 G HN 0.676 nan 8.290 nan 0.000 0.527 45 H N 1.274 120.508 119.070 0.273 0.000 2.508 45 H HA 0.219 4.775 4.556 -0.000 0.000 0.224 45 H C 0.753 176.222 175.328 0.235 0.000 1.723 45 H CA -0.189 56.025 56.048 0.277 0.000 1.251 45 H CB 0.415 30.343 29.762 0.276 0.000 1.627 45 H HN 0.277 nan 8.280 nan 0.000 0.543 46 D N 0.332 120.880 120.400 0.245 0.000 2.218 46 D HA -0.115 4.525 4.640 0.000 0.000 0.204 46 D C 1.659 178.043 176.300 0.141 0.000 0.976 46 D CA 0.708 54.813 54.000 0.175 0.000 0.853 46 D CB 0.318 41.201 40.800 0.138 0.000 0.939 46 D HN 0.281 nan 8.370 nan 0.000 0.481 47 S N -0.047 115.719 115.700 0.110 0.000 2.419 47 S HA -0.139 4.331 4.470 0.000 0.000 0.235 47 S C 1.308 175.782 174.600 -0.210 0.000 1.019 47 S CA 0.831 58.988 58.200 -0.071 0.000 0.982 47 S CB -0.187 62.914 63.200 -0.165 0.000 0.789 47 S HN 0.465 nan 8.310 nan 0.000 0.490 48 H N -0.118 119.106 119.070 0.257 0.000 2.520 48 H HA 0.357 4.913 4.556 0.000 0.000 0.284 48 H C 1.188 176.663 175.328 0.245 0.000 1.037 48 H CA 0.160 56.391 56.048 0.305 0.000 1.168 48 H CB -0.063 29.879 29.762 0.301 0.000 1.497 48 H HN 0.344 nan 8.280 nan 0.000 0.547 49 G N 0.396 109.333 108.800 0.228 0.000 2.695 49 G HA2 0.185 4.145 3.960 0.000 0.000 0.213 49 G HA3 0.185 4.145 3.960 0.000 0.000 0.213 49 G C 1.131 176.129 174.900 0.162 0.000 1.406 49 G CA -0.586 44.622 45.100 0.179 0.000 1.049 49 G HN 0.264 nan 8.290 nan 0.000 0.573 50 I N 0.563 121.219 120.570 0.143 0.000 2.399 50 I HA -0.071 4.099 4.170 0.000 0.000 0.254 50 I C 1.708 177.929 176.117 0.175 0.000 1.146 50 I CA 0.947 62.342 61.300 0.158 0.000 1.412 50 I CB -0.509 37.570 38.000 0.132 0.000 1.076 50 I HN 0.401 nan 8.210 nan 0.000 0.432 54 P HA -0.134 nan 4.420 nan 0.000 0.215 54 P C 1.876 179.072 177.300 -0.175 0.000 1.153 54 P CA 2.787 65.646 63.100 -0.402 0.000 0.853 54 P CB -0.095 31.484 31.700 -0.202 0.000 0.788 55 S N -1.994 113.663 115.700 -0.072 0.000 2.368 55 S HA -0.198 4.272 4.470 0.000 0.000 0.225 55 S C 1.870 176.612 174.600 0.236 0.000 1.030 55 S CA 1.090 59.319 58.200 0.050 0.000 0.999 55 S CB -0.968 62.249 63.200 0.028 0.000 0.844 55 S HN -0.016 nan 8.310 nan 0.000 0.459 56 Y N 1.560 121.958 120.300 0.165 0.000 2.181 56 Y HA -0.041 4.509 4.550 -0.000 0.000 0.288 56 Y C 2.625 178.612 175.900 0.145 0.000 1.146 56 Y CA 0.299 58.527 58.100 0.213 0.000 1.164 56 Y CB -1.341 37.385 38.460 0.443 0.000 0.982 56 Y HN 0.111 nan 8.280 nan 0.000 0.515 57 V N 0.179 120.207 119.914 0.190 0.000 2.343 57 V HA -0.288 3.832 4.120 0.000 0.000 0.247 57 V C 2.411 178.637 176.094 0.221 0.000 1.051 57 V CA 1.830 64.222 62.300 0.153 0.000 1.036 57 V CB -0.548 31.183 31.823 -0.154 0.000 0.654 57 V HN 0.312 nan 8.190 nan 0.000 0.451 58 R N -0.124 120.446 120.500 0.116 0.000 2.073 58 R HA -0.157 4.183 4.340 0.000 0.000 0.234 58 R C 2.706 179.081 176.300 0.126 0.000 1.134 58 R CA 1.686 57.844 56.100 0.096 0.000 0.952 58 R CB -0.656 29.685 30.300 0.068 0.000 0.850 58 R HN 0.504 nan 8.270 nan 0.000 0.433 59 S N 0.335 116.151 115.700 0.193 0.000 2.353 59 S HA -0.213 4.257 4.470 0.000 0.000 0.222 59 S C 1.667 176.331 174.600 0.107 0.000 1.035 59 S CA 1.458 59.798 58.200 0.233 0.000 1.025 59 S CB -0.351 63.030 63.200 0.302 0.000 0.902 59 S HN 0.560 nan 8.310 nan 0.000 0.440 60 W N 2.537 123.785 121.300 -0.087 0.000 2.335 60 W HA -0.189 4.471 4.660 0.000 0.000 0.311 60 W C 2.607 179.061 176.519 -0.108 0.000 1.213 60 W CA 2.529 59.786 57.345 -0.147 0.000 1.274 60 W CB -0.987 28.388 29.460 -0.141 0.000 1.148 60 W HN 0.459 nan 8.180 nan 0.000 0.498 61 S N -0.092 115.353 115.700 -0.426 0.000 2.419 61 S HA -0.248 4.222 4.470 0.000 0.000 0.233 61 S C 1.529 175.822 174.600 -0.511 0.000 1.016 61 S CA 1.593 59.380 58.200 -0.688 0.000 0.974 61 S CB -0.591 62.468 63.200 -0.235 0.000 0.786 61 S HN 0.619 nan 8.310 nan 0.000 0.492 62 Q N 0.360 119.951 119.800 -0.350 0.000 2.319 62 Q HA 0.383 4.723 4.340 0.000 0.000 0.202 62 Q C 1.131 176.771 176.000 -0.600 0.000 0.896 62 Q CA 0.257 55.861 55.803 -0.332 0.000 0.942 62 Q CB 0.377 29.055 28.738 -0.100 0.000 1.083 62 Q HN 0.758 nan 8.270 nan 0.000 0.510 63 G N 0.321 108.769 108.800 -0.587 0.000 2.136 63 G HA2 -0.266 3.694 3.960 0.000 0.000 0.242 63 G HA3 -0.266 3.694 3.960 0.000 0.000 0.242 63 G C 0.341 174.952 174.900 -0.482 0.000 0.989 63 G CA 0.380 45.164 45.100 -0.526 0.000 0.682 63 G HN 0.406 nan 8.290 nan 0.000 0.522 64 H N -1.022 117.976 119.070 -0.121 0.000 2.276 64 H HA 0.256 4.812 4.556 0.000 0.000 0.324 64 H C 1.610 176.880 175.328 -0.097 0.000 1.093 64 H CA 0.707 56.728 56.048 -0.045 0.000 1.539 64 H CB -0.762 29.025 29.762 0.042 0.000 1.479 64 H HN 0.441 nan 8.280 nan 0.000 0.582 65 L N 3.424 124.585 121.223 -0.104 0.000 2.578 65 L HA -0.010 4.330 4.340 0.000 0.000 0.279 65 L C -0.229 176.464 176.870 -0.294 0.000 1.227 65 L CA 0.230 54.759 54.840 -0.518 0.000 0.900 65 L CB 0.288 41.735 42.059 -1.019 0.000 1.144 65 L HN 0.208 nan 8.230 nan 0.000 0.496 66 Q N 6.407 125.969 119.800 -0.397 0.000 2.322 66 Q HA 0.423 4.763 4.340 0.000 0.000 0.265 66 Q C -0.361 175.367 176.000 -0.452 0.000 0.985 66 Q CA -0.604 54.932 55.803 -0.444 0.000 0.849 66 Q CB 2.007 30.185 28.738 -0.934 0.000 1.274 66 Q HN 0.813 nan 8.270 nan 0.000 0.449 67 I N -0.461 119.978 120.570 -0.219 0.000 2.581 67 I HA 0.251 4.421 4.170 0.000 0.000 0.288 67 I C -0.216 175.911 176.117 0.018 0.000 1.047 67 I CA -0.290 60.978 61.300 -0.053 0.000 1.374 67 I CB 0.374 38.367 38.000 -0.012 0.000 1.423 67 I HN 0.716 nan 8.210 nan 0.000 0.549 68 N N 2.223 120.976 118.700 0.088 0.000 2.740 68 N HA -0.200 4.540 4.740 0.000 0.000 0.248 68 N C -0.601 175.003 175.510 0.157 0.000 1.062 68 N CA 0.570 53.669 53.050 0.083 0.000 0.704 68 N CB -1.496 37.062 38.487 0.118 0.000 0.968 68 N HN 0.714 nan 8.380 nan 0.000 0.547 69 H N -0.712 118.259 119.070 -0.166 0.000 2.630 69 H HA 0.503 5.059 4.556 0.000 0.000 0.343 69 H C -0.030 175.032 175.328 -0.443 0.000 1.232 69 H CA -0.686 55.264 56.048 -0.164 0.000 1.294 69 H CB 1.244 30.969 29.762 -0.061 0.000 1.746 69 H HN 0.126 nan 8.280 nan 0.000 0.593 70 H N -0.853 118.274 119.070 0.095 0.000 3.016 70 H HA 0.304 4.860 4.556 0.000 0.000 0.362 70 H C -0.809 174.522 175.328 0.004 0.000 1.233 70 H CA -0.712 55.361 56.048 0.041 0.000 1.124 70 H CB 1.927 31.697 29.762 0.013 0.000 1.850 70 H HN 0.734 nan 8.280 nan 0.000 0.549 71 A N 1.822 124.708 122.820 0.111 0.000 2.440 71 A HA 0.281 4.601 4.320 0.000 0.000 0.251 71 A C 0.280 177.871 177.584 0.012 0.000 1.089 71 A CA -0.047 52.001 52.037 0.017 0.000 0.779 71 A CB 0.131 19.114 19.000 -0.027 0.000 1.022 71 A HN 0.584 nan 8.150 nan 0.000 0.492 72 K N 1.819 122.203 120.400 -0.026 0.000 2.221 72 K HA 0.396 4.716 4.320 0.000 0.000 0.258 72 K C -0.764 175.809 176.600 -0.044 0.000 0.944 72 K CA -0.353 55.918 56.287 -0.027 0.000 0.823 72 K CB 1.116 33.603 32.500 -0.021 0.000 1.113 72 K HN 0.609 nan 8.250 nan 0.000 0.431 73 T N 3.436 117.970 114.554 -0.032 0.000 2.738 73 T HA 0.053 4.403 4.350 0.000 0.000 0.293 73 T C 1.150 175.840 174.700 -0.016 0.000 0.913 73 T CA -0.410 61.672 62.100 -0.030 0.000 1.103 73 T CB 0.552 69.406 68.868 -0.024 0.000 0.880 73 T HN 0.530 nan 8.240 nan 0.000 0.526 74 V N 0.982 120.891 119.914 -0.010 0.000 3.431 74 V HA 0.484 4.604 4.120 0.000 0.000 0.253 74 V C 0.552 176.658 176.094 0.020 0.000 1.184 74 V CA 0.428 62.739 62.300 0.018 0.000 1.104 74 V CB -0.215 31.643 31.823 0.059 0.000 0.799 74 V HN 0.657 nan 8.190 nan 0.000 0.462 75 K N 0.375 120.782 120.400 0.011 0.000 2.542 75 K HA 0.540 4.860 4.320 0.000 0.000 0.259 75 K C -1.691 174.905 176.600 -0.008 0.000 0.932 75 K CA -0.410 55.880 56.287 0.005 0.000 0.820 75 K CB 2.693 35.200 32.500 0.012 0.000 1.345 75 K HN 0.316 nan 8.250 nan 0.000 0.432 76 E N 2.214 122.408 120.200 -0.011 0.000 2.343 76 E HA 0.544 4.894 4.350 0.000 0.000 0.260 76 E C -2.110 174.477 176.600 -0.021 0.000 0.908 76 E CA -0.584 55.805 56.400 -0.020 0.000 0.814 76 E CB 1.751 31.444 29.700 -0.012 0.000 1.302 76 E HN 0.609 nan 8.360 nan 0.000 0.408 77 A N 3.866 126.663 122.820 -0.038 0.000 2.411 77 A HA 0.748 5.068 4.320 0.000 0.000 0.285 77 A C 0.609 178.148 177.584 -0.074 0.000 1.129 77 A CA 0.130 52.144 52.037 -0.038 0.000 0.736 77 A CB 0.844 19.826 19.000 -0.030 0.000 1.186 77 A HN 0.998 nan 8.150 nan 0.000 0.445 78 G N 1.749 110.509 108.800 -0.068 0.000 2.561 78 G HA2 0.068 4.028 3.960 0.000 0.000 0.289 78 G HA3 0.068 4.028 3.960 0.000 0.000 0.289 78 G C 1.249 175.901 174.900 -0.412 0.000 1.169 78 G CA 0.845 45.869 45.100 -0.126 0.000 0.980 78 G HN 2.220 nan 8.290 nan 0.000 0.550 79 A N 0.442 122.964 122.820 -0.498 0.000 2.278 79 A HA 0.723 5.043 4.320 0.000 0.000 0.212 79 A C 1.177 178.571 177.584 -0.316 0.000 1.213 79 A CA 1.810 53.446 52.037 -0.669 0.000 0.840 79 A CB -0.513 18.225 19.000 -0.437 0.000 0.866 79 A HN 2.313 nan 8.150 nan 0.000 0.489 80 A N -0.277 122.419 122.820 -0.205 0.000 2.318 80 A HA 0.617 4.937 4.320 0.000 0.000 0.317 80 A C -0.678 176.853 177.584 -0.088 0.000 1.159 80 A CA -0.431 51.534 52.037 -0.120 0.000 0.799 80 A CB 1.199 20.149 19.000 -0.082 0.000 1.194 80 A HN 0.783 nan 8.150 nan 0.000 0.479 81 V N 2.673 122.543 119.914 -0.073 0.000 2.555 81 V HA 0.769 4.889 4.120 0.000 0.000 0.302 81 V C -0.363 175.707 176.094 -0.040 0.000 1.038 81 V CA -0.029 62.240 62.300 -0.052 0.000 0.887 81 V CB 2.078 33.870 31.823 -0.051 0.000 0.991 81 V HN 0.932 nan 8.190 nan 0.000 0.434 82 T N 8.153 122.693 114.554 -0.025 0.000 2.807 82 T HA 0.688 5.038 4.350 0.000 0.000 0.279 82 T C -0.679 173.993 174.700 -0.047 0.000 0.993 82 T CA -0.248 61.846 62.100 -0.010 0.000 0.970 82 T CB 1.144 70.037 68.868 0.043 0.000 0.950 82 T HN 0.558 nan 8.240 nan 0.000 0.441 83 L N 2.341 123.492 121.223 -0.119 0.000 2.354 83 L HA 0.618 4.958 4.340 0.000 0.000 0.269 83 L C -0.492 176.100 176.870 -0.463 0.000 1.005 83 L CA -1.098 53.626 54.840 -0.192 0.000 0.819 83 L CB 1.845 43.816 42.059 -0.147 0.000 1.311 83 L HN 0.484 nan 8.230 nan 0.000 0.423 84 D N 0.895 121.060 120.400 -0.392 0.000 2.280 84 D HA 0.284 4.924 4.640 0.000 0.000 0.236 84 D C 0.909 177.091 176.300 -0.197 0.000 1.082 84 D CA -0.347 53.376 54.000 -0.462 0.000 0.834 84 D CB 2.201 42.905 40.800 -0.160 0.000 1.100 84 D HN 0.621 nan 8.370 nan 0.000 0.486 85 G N 2.725 111.428 108.800 -0.162 0.000 2.598 85 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 85 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 85 G C 0.771 175.683 174.900 0.021 0.000 1.131 85 G CA 0.397 45.462 45.100 -0.059 0.000 0.785 85 G HN 0.722 nan 8.290 nan 0.000 0.539 86 D N -0.123 120.304 120.400 0.045 0.000 2.911 86 D HA -0.223 4.417 4.640 0.000 0.000 0.227 86 D C 1.056 177.473 176.300 0.196 0.000 1.164 86 D CA 1.021 55.094 54.000 0.121 0.000 0.782 86 D CB -1.158 39.694 40.800 0.087 0.000 1.094 86 D HN 0.522 nan 8.370 nan 0.000 0.425 87 R N -3.629 116.936 120.500 0.109 0.000 3.758 87 R HA -0.212 4.128 4.340 0.000 0.000 0.299 87 R C 0.590 176.883 176.300 -0.012 0.000 1.182 87 R CA 0.990 57.134 56.100 0.074 0.000 0.809 87 R CB -2.468 27.873 30.300 0.070 0.000 1.249 87 R HN 0.461 nan 8.270 nan 0.000 0.497 88 A N 0.650 123.486 122.820 0.026 0.000 2.406 88 A HA 0.369 4.689 4.320 0.000 0.000 0.243 88 A C 0.409 177.950 177.584 -0.071 0.000 1.082 88 A CA -0.232 51.791 52.037 -0.023 0.000 0.786 88 A CB 0.058 19.081 19.000 0.039 0.000 1.029 88 A HN 0.225 nan 8.150 nan 0.000 0.495 89 F N 0.897 120.752 119.950 -0.159 0.000 2.579 89 F HA 0.024 4.551 4.527 -0.000 0.000 0.397 89 F C 1.849 177.568 175.800 -0.135 0.000 1.027 89 F CA 1.386 59.264 58.000 -0.203 0.000 1.217 89 F CB 0.398 39.232 39.000 -0.276 0.000 0.986 89 F HN 0.730 nan 8.300 nan 0.000 0.551 90 G N 2.359 111.199 108.800 0.067 0.000 2.462 90 G HA2 -0.271 3.689 3.960 0.000 0.000 0.220 90 G HA3 -0.271 3.689 3.960 0.000 0.000 0.220 90 G C 1.311 176.180 174.900 -0.052 0.000 1.121 90 G CA 0.464 45.545 45.100 -0.031 0.000 0.758 90 G HN 0.608 nan 8.290 nan 0.000 0.559 91 Q N -0.280 119.540 119.800 0.034 0.000 2.291 91 Q HA 0.049 4.389 4.340 0.000 0.000 0.206 91 Q C 2.596 178.684 176.000 0.146 0.000 0.976 91 Q CA 0.747 56.627 55.803 0.130 0.000 0.875 91 Q CB -0.096 28.614 28.738 -0.046 0.000 0.927 91 Q HN 0.438 nan 8.270 nan 0.000 0.450 92 V N -0.512 119.430 119.914 0.046 0.000 2.403 92 V HA -0.015 4.105 4.120 0.000 0.000 0.239 92 V C 1.993 178.104 176.094 0.028 0.000 1.041 92 V CA 1.308 63.636 62.300 0.048 0.000 1.051 92 V CB -0.941 30.885 31.823 0.004 0.000 0.704 92 V HN 0.343 nan 8.190 nan 0.000 0.472 93 A N 0.277 123.072 122.820 -0.042 0.000 1.908 93 A HA -0.134 4.186 4.320 0.000 0.000 0.218 93 A C 2.322 179.775 177.584 -0.218 0.000 1.181 93 A CA 2.311 54.296 52.037 -0.087 0.000 0.627 93 A CB -0.813 18.137 19.000 -0.083 0.000 0.818 93 A HN 0.579 nan 8.150 nan 0.000 0.445 94 A N -1.375 121.172 122.820 -0.456 0.000 1.968 94 A HA -0.069 4.251 4.320 0.000 0.000 0.217 94 A C 1.938 179.052 177.584 -0.783 0.000 1.169 94 A CA 1.841 53.354 52.037 -0.874 0.000 0.638 94 A CB -0.778 17.184 19.000 -1.730 0.000 0.812 94 A HN 0.781 nan 8.150 nan 0.000 0.446 95 H N 0.145 118.889 119.070 -0.543 0.000 2.321 95 H HA -0.102 4.454 4.556 0.000 0.000 0.300 95 H C 1.914 177.254 175.328 0.019 0.000 1.087 95 H CA 2.159 58.225 56.048 0.032 0.000 1.319 95 H CB -0.052 29.880 29.762 0.283 0.000 1.379 95 H HN 0.597 nan 8.280 nan 0.000 0.501 96 E N 0.529 120.739 120.200 0.017 0.000 2.077 96 E HA -0.048 4.302 4.350 0.000 0.000 0.193 96 E C 1.274 177.823 176.600 -0.085 0.000 0.989 96 E CA 0.413 56.806 56.400 -0.011 0.000 0.800 96 E CB -0.104 29.633 29.700 0.062 0.000 0.746 96 E HN 0.547 nan 8.360 nan 0.000 0.452 100 L N 0.833 122.018 121.223 -0.062 0.000 2.056 100 L HA -0.011 4.329 4.340 0.000 0.000 0.207 100 L C 2.712 179.542 176.870 -0.066 0.000 1.078 100 L CA 1.607 56.418 54.840 -0.048 0.000 0.749 100 L CB -0.511 41.519 42.059 -0.048 0.000 0.901 100 L HN 0.557 nan 8.230 nan 0.000 0.433 101 G N 0.287 109.029 108.800 -0.096 0.000 2.402 101 G HA2 -0.199 3.761 3.960 0.000 0.000 0.216 101 G HA3 -0.199 3.761 3.960 0.000 0.000 0.216 101 G C 1.599 176.366 174.900 -0.221 0.000 1.162 101 G CA 0.599 45.616 45.100 -0.139 0.000 0.777 101 G HN 0.260 nan 8.290 nan 0.000 0.539 102 I N 0.411 120.848 120.570 -0.221 0.000 2.226 102 I HA -0.121 4.049 4.170 0.000 0.000 0.245 102 I C 2.686 178.687 176.117 -0.193 0.000 1.100 102 I CA 1.324 62.416 61.300 -0.347 0.000 1.374 102 I CB -0.107 37.808 38.000 -0.142 0.000 1.057 102 I HN 0.141 nan 8.210 nan 0.000 0.413 103 E N 1.616 121.816 120.200 0.000 0.000 2.058 103 E HA -0.287 4.063 4.350 0.000 0.000 0.194 103 E C 2.049 178.692 176.600 0.071 0.000 0.997 103 E CA 1.721 58.186 56.400 0.108 0.000 0.801 103 E CB -0.163 29.577 29.700 0.065 0.000 0.746 103 E HN 0.236 nan 8.360 nan 0.000 0.450 104 K N -0.683 119.719 120.400 0.004 0.000 2.097 104 K HA -0.041 4.279 4.320 0.000 0.000 0.206 104 K C 1.926 178.561 176.600 0.058 0.000 1.049 104 K CA 1.247 57.571 56.287 0.063 0.000 0.933 104 K CB -0.275 32.221 32.500 -0.006 0.000 0.717 104 K HN 0.192 nan 8.250 nan 0.000 0.442 105 A N 0.115 122.839 122.820 -0.160 0.000 1.968 105 A HA -0.138 4.182 4.320 0.000 0.000 0.217 105 A C 1.713 179.258 177.584 -0.064 0.000 1.169 105 A CA 1.136 53.019 52.037 -0.256 0.000 0.638 105 A CB -0.648 17.876 19.000 -0.794 0.000 0.812 105 A HN 0.329 nan 8.150 nan 0.000 0.446 106 H N -0.119 118.986 119.070 0.059 0.000 2.352 106 H HA -0.114 4.442 4.556 -0.000 0.000 0.299 106 H C 2.135 177.510 175.328 0.078 0.000 1.097 106 H CA 1.880 58.037 56.048 0.182 0.000 1.311 106 H CB -0.038 29.810 29.762 0.144 0.000 1.377 106 H HN 0.465 nan 8.280 nan 0.000 0.504 107 Q N -0.207 119.679 119.800 0.143 0.000 2.083 107 Q HA -0.058 4.282 4.340 0.000 0.000 0.198 107 Q C 1.877 177.779 176.000 -0.164 0.000 0.969 107 Q CA 1.058 56.842 55.803 -0.032 0.000 0.838 107 Q CB -0.043 28.639 28.738 -0.092 0.000 0.900 107 Q HN 0.702 nan 8.270 nan 0.000 0.436 108 H N -1.859 117.225 119.070 0.023 0.000 2.648 108 H HA 0.221 4.777 4.556 0.000 0.000 0.265 108 H C 1.236 176.568 175.328 0.007 0.000 0.961 108 H CA 0.722 56.773 56.048 0.005 0.000 1.185 108 H CB 1.345 31.098 29.762 -0.015 0.000 1.449 108 H HN 0.389 nan 8.280 nan 0.000 0.523 109 G N 1.788 110.663 108.800 0.125 0.000 2.640 109 G HA2 -0.290 3.670 3.960 0.000 0.000 0.226 109 G HA3 -0.290 3.670 3.960 0.000 0.000 0.226 109 G C 0.310 175.266 174.900 0.093 0.000 1.222 109 G CA 0.378 45.540 45.100 0.103 0.000 0.729 109 G HN 0.307 nan 8.290 nan 0.000 0.516 110 I N 1.199 121.807 120.570 0.063 0.000 2.499 110 I HA 0.708 4.878 4.170 0.000 0.000 0.288 110 I C 0.161 176.272 176.117 -0.010 0.000 1.048 110 I CA -0.352 60.963 61.300 0.026 0.000 1.062 110 I CB 1.979 39.996 38.000 0.027 0.000 1.238 110 I HN 0.607 nan 8.210 nan 0.000 0.426 111 A N 4.538 127.317 122.820 -0.069 0.000 2.532 111 A HA 1.014 5.334 4.320 0.000 0.000 0.290 111 A C -1.376 176.143 177.584 -0.109 0.000 1.143 111 A CA -0.657 51.312 52.037 -0.112 0.000 0.728 111 A CB 2.009 20.931 19.000 -0.130 0.000 1.317 111 A HN 0.810 nan 8.150 nan 0.000 0.414 112 A N -0.565 122.189 122.820 -0.110 0.000 2.475 112 A HA 0.743 5.063 4.320 0.000 0.000 0.301 112 A C -1.316 176.216 177.584 -0.086 0.000 1.059 112 A CA -0.422 51.565 52.037 -0.085 0.000 0.710 112 A CB 1.603 20.572 19.000 -0.052 0.000 1.288 112 A HN 2.110 nan 8.150 nan 0.000 0.408 113 V N 1.638 121.507 119.914 -0.076 0.000 2.483 113 V HA 0.778 4.898 4.120 0.000 0.000 0.297 113 V C -0.070 176.002 176.094 -0.038 0.000 1.027 113 V CA 0.062 62.323 62.300 -0.065 0.000 0.855 113 V CB 1.229 33.004 31.823 -0.081 0.000 0.995 113 V HN 1.738 nan 8.190 nan 0.000 0.424 114 A N 6.661 129.467 122.820 -0.023 0.000 2.317 114 A HA 0.868 5.188 4.320 0.000 0.000 0.327 114 A C -1.110 176.462 177.584 -0.021 0.000 1.178 114 A CA -0.575 51.467 52.037 0.008 0.000 0.817 114 A CB 1.351 20.375 19.000 0.040 0.000 1.189 114 A HN 1.292 nan 8.150 nan 0.000 0.489 115 L N 4.671 125.883 121.223 -0.018 0.000 2.372 115 L HA 0.497 4.837 4.340 0.000 0.000 0.274 115 L C -0.315 176.545 176.870 -0.016 0.000 0.988 115 L CA -0.201 54.587 54.840 -0.085 0.000 0.833 115 L CB 1.059 43.053 42.059 -0.109 0.000 1.236 115 L HN 0.863 nan 8.230 nan 0.000 0.410 116 H N 2.305 121.371 119.070 -0.006 0.000 2.651 116 H HA 0.446 5.002 4.556 -0.000 0.000 0.353 116 H C -0.095 175.237 175.328 0.006 0.000 1.178 116 H CA -0.640 55.411 56.048 0.004 0.000 1.224 116 H CB 1.237 31.005 29.762 0.009 0.000 1.702 116 H HN 0.711 nan 8.280 nan 0.000 0.550 117 N N 0.050 118.861 118.700 0.185 0.000 2.754 117 N HA -0.220 4.520 4.740 0.000 0.000 0.248 117 N C -1.243 174.302 175.510 0.058 0.000 1.093 117 N CA 0.989 54.119 53.050 0.133 0.000 0.699 117 N CB -1.040 37.579 38.487 0.220 0.000 1.016 117 N HN 0.715 nan 8.380 nan 0.000 0.552 118 S N -0.488 115.228 115.700 0.026 0.000 2.578 118 S HA 0.241 4.711 4.470 0.000 0.000 0.283 118 S C -0.229 174.392 174.600 0.036 0.000 1.195 118 S CA -0.673 57.532 58.200 0.009 0.000 1.050 118 S CB 0.740 63.914 63.200 -0.044 0.000 1.012 118 S HN 0.353 nan 8.310 nan 0.000 0.511 119 H N 2.666 121.708 119.070 -0.048 0.000 2.757 119 H HA 0.018 4.574 4.556 0.000 0.000 0.370 119 H C 0.446 175.785 175.328 0.018 0.000 1.172 119 H CA 0.305 56.324 56.048 -0.049 0.000 1.426 119 H CB 0.146 29.802 29.762 -0.178 0.000 1.438 119 H HN 0.838 nan 8.280 nan 0.000 0.612 120 H N 3.736 122.560 119.070 -0.410 0.000 3.167 120 H HA -0.133 4.423 4.556 0.000 0.000 0.263 120 H C 1.328 176.700 175.328 0.074 0.000 0.830 120 H CA 0.670 56.668 56.048 -0.083 0.000 1.436 120 H CB 0.159 29.975 29.762 0.090 0.000 1.325 120 H HN 0.610 nan 8.280 nan 0.000 0.520 121 I N 2.655 123.135 120.570 -0.151 0.000 3.793 121 I HA 0.231 4.401 4.170 0.000 0.000 0.315 121 I C 1.299 177.352 176.117 -0.105 0.000 1.275 121 I CA 0.228 61.473 61.300 -0.091 0.000 1.214 121 I CB 0.120 38.094 38.000 -0.043 0.000 1.018 121 I HN 0.844 nan 8.210 nan 0.000 0.439 122 G N 2.575 110.988 108.800 -0.645 0.000 2.550 122 G HA2 -0.373 3.587 3.960 0.000 0.000 0.277 122 G HA3 -0.373 3.587 3.960 0.000 0.000 0.277 122 G C 0.130 174.953 174.900 -0.127 0.000 1.190 122 G CA 0.396 45.327 45.100 -0.282 0.000 0.971 122 G HN 0.718 nan 8.290 nan 0.000 0.559 123 R N 1.003 121.538 120.500 0.058 0.000 2.343 123 R HA 0.301 4.641 4.340 0.000 0.000 0.326 123 R C 1.803 178.043 176.300 -0.101 0.000 1.055 123 R CA -0.456 55.536 56.100 -0.180 0.000 0.961 123 R CB -0.063 30.139 30.300 -0.163 0.000 0.978 123 R HN 0.405 nan 8.270 nan 0.000 0.443 124 I N 4.501 125.002 120.570 -0.115 0.000 2.361 124 I HA -0.125 4.045 4.170 0.000 0.000 0.251 124 I C 2.091 178.092 176.117 -0.193 0.000 1.133 124 I CA 1.330 62.606 61.300 -0.040 0.000 1.413 124 I CB -1.453 36.497 38.000 -0.084 0.000 1.073 124 I HN 0.856 nan 8.210 nan 0.000 0.424 125 G N -0.247 108.426 108.800 -0.211 0.000 2.470 125 G HA2 -0.320 3.640 3.960 0.000 0.000 0.220 125 G HA3 -0.320 3.640 3.960 0.000 0.000 0.220 125 G C 1.721 176.508 174.900 -0.188 0.000 1.121 125 G CA 0.379 45.366 45.100 -0.189 0.000 0.766 125 G HN 0.374 nan 8.290 nan 0.000 0.553 126 Y N 0.344 120.382 120.300 -0.436 0.000 2.181 126 Y HA -0.183 4.367 4.550 0.000 0.000 0.288 126 Y C 2.469 178.059 175.900 -0.517 0.000 1.146 126 Y CA 1.792 59.544 58.100 -0.579 0.000 1.164 126 Y CB -0.208 37.688 38.460 -0.940 0.000 0.982 126 Y HN 0.349 nan 8.280 nan 0.000 0.515 127 W N -0.453 120.908 121.300 0.102 0.000 2.388 127 W HA -0.069 4.591 4.660 -0.000 0.000 0.294 127 W C 2.624 179.118 176.519 -0.042 0.000 1.212 127 W CA 0.873 58.233 57.345 0.026 0.000 1.271 127 W CB -0.732 28.756 29.460 0.047 0.000 1.126 127 W HN 0.064 nan 8.180 nan 0.000 0.535 128 A N 0.928 123.725 122.820 -0.039 0.000 1.933 128 A HA -0.215 4.105 4.320 0.000 0.000 0.218 128 A C 1.760 179.360 177.584 0.026 0.000 1.175 128 A CA 1.772 53.835 52.037 0.043 0.000 0.628 128 A CB -0.734 18.212 19.000 -0.091 0.000 0.814 128 A HN 0.383 nan 8.150 nan 0.000 0.444 129 E N -0.282 119.870 120.200 -0.080 0.000 2.110 129 E HA -0.222 4.128 4.350 0.000 0.000 0.193 129 E C 2.276 178.824 176.600 -0.087 0.000 0.988 129 E CA 1.349 57.688 56.400 -0.103 0.000 0.804 129 E CB -0.165 29.419 29.700 -0.194 0.000 0.745 129 E HN 0.729 nan 8.360 nan 0.000 0.458 130 Q N -0.134 119.610 119.800 -0.092 0.000 2.079 130 Q HA -0.162 4.178 4.340 0.000 0.000 0.200 130 Q C 2.476 178.516 176.000 0.067 0.000 0.974 130 Q CA 1.369 57.165 55.803 -0.013 0.000 0.840 130 Q CB -0.213 28.556 28.738 0.051 0.000 0.898 130 Q HN 0.382 nan 8.270 nan 0.000 0.430 131 C N 0.531 119.895 119.300 0.107 0.000 2.432 131 C HA -0.124 4.336 4.460 0.000 0.000 0.277 131 C C 2.922 178.016 174.990 0.172 0.000 1.249 131 C CA 0.863 59.971 59.018 0.150 0.000 1.725 131 C CB -1.203 26.625 27.740 0.146 0.000 2.028 131 C HN 0.623 nan 8.230 nan 0.000 0.477 132 A N 0.463 123.338 122.820 0.092 0.000 1.930 132 A HA 0.112 4.432 4.320 0.000 0.000 0.217 132 A C 2.345 179.931 177.584 0.003 0.000 1.175 132 A CA 1.914 53.969 52.037 0.031 0.000 0.627 132 A CB -0.817 18.188 19.000 0.008 0.000 0.815 132 A HN 0.582 nan 8.150 nan 0.000 0.443 133 A N -0.274 122.556 122.820 0.016 0.000 1.972 133 A HA 0.210 4.530 4.320 0.000 0.000 0.219 133 A C 2.245 179.845 177.584 0.027 0.000 1.169 133 A CA 1.740 53.782 52.037 0.007 0.000 0.635 133 A CB -0.693 18.308 19.000 0.002 0.000 0.810 133 A HN 1.068 nan 8.150 nan 0.000 0.446 134 A N -1.980 120.893 122.820 0.089 0.000 2.238 134 A HA 0.419 4.739 4.320 0.000 0.000 0.208 134 A C 1.671 179.221 177.584 -0.055 0.000 1.177 134 A CA 1.185 53.309 52.037 0.145 0.000 0.804 134 A CB -0.777 18.424 19.000 0.334 0.000 0.823 134 A HN 1.838 nan 8.150 nan 0.000 0.482 135 G N -2.355 106.356 108.800 -0.150 0.000 2.159 135 G HA2 -0.195 3.765 3.960 0.000 0.000 0.227 135 G HA3 -0.195 3.765 3.960 0.000 0.000 0.227 135 G C -0.135 174.453 174.900 -0.519 0.000 0.986 135 G CA 0.001 44.878 45.100 -0.371 0.000 0.651 135 G HN 0.310 nan 8.290 nan 0.000 0.523 136 F N -0.107 119.784 119.950 -0.097 0.000 2.507 136 F HA 0.686 5.213 4.527 0.000 0.000 0.327 136 F C 0.797 176.557 175.800 -0.067 0.000 1.068 136 F CA -1.153 56.797 58.000 -0.083 0.000 0.965 136 F CB 1.888 40.837 39.000 -0.085 0.000 1.192 136 F HN -0.037 nan 8.300 nan 0.000 0.476 137 V N 2.052 122.075 119.914 0.181 0.000 2.614 137 V HA 0.436 4.556 4.120 0.000 0.000 0.291 137 V C -0.104 176.069 176.094 0.131 0.000 1.049 137 V CA -0.253 62.137 62.300 0.149 0.000 1.038 137 V CB 1.094 33.034 31.823 0.196 0.000 0.980 137 V HN 0.840 nan 8.190 nan 0.000 0.481 138 S N 5.304 121.054 115.700 0.084 0.000 2.570 138 S HA 0.844 5.314 4.470 0.000 0.000 0.286 138 S C -1.101 173.439 174.600 -0.100 0.000 1.099 138 S CA -0.821 57.361 58.200 -0.030 0.000 0.913 138 S CB 1.979 65.164 63.200 -0.025 0.000 1.085 138 S HN 0.431 nan 8.310 nan 0.000 0.480 139 I N 2.343 122.742 120.570 -0.285 0.000 2.533 139 I HA 0.447 4.617 4.170 0.000 0.000 0.290 139 I C -0.814 174.997 176.117 -0.510 0.000 1.056 139 I CA -0.567 60.546 61.300 -0.311 0.000 1.057 139 I CB 1.980 39.906 38.000 -0.122 0.000 1.240 139 I HN 0.688 nan 8.210 nan 0.000 0.423 140 H N 6.101 124.899 119.070 -0.453 0.000 2.609 140 H HA 0.435 4.992 4.556 0.000 0.000 0.344 140 H C -1.484 173.626 175.328 -0.363 0.000 1.040 140 H CA -0.565 55.325 56.048 -0.262 0.000 1.216 140 H CB 2.095 31.767 29.762 -0.151 0.000 1.529 140 H HN 0.326 nan 8.280 nan 0.000 0.519 141 F N 2.070 122.143 119.950 0.206 0.000 2.402 141 F HA 0.338 4.865 4.527 -0.000 0.000 0.355 141 F C 0.064 175.960 175.800 0.160 0.000 1.123 141 F CA -0.751 57.384 58.000 0.224 0.000 1.021 141 F CB 1.636 40.735 39.000 0.165 0.000 1.160 141 F HN 0.141 nan 8.300 nan 0.000 0.451 142 V N 2.674 122.770 119.914 0.303 0.000 2.540 142 V HA 0.641 4.761 4.120 0.000 0.000 0.302 142 V C -0.468 175.739 176.094 0.189 0.000 1.035 142 V CA -0.758 61.669 62.300 0.210 0.000 0.873 142 V CB 2.044 33.968 31.823 0.167 0.000 0.992 142 V HN 0.781 nan 8.190 nan 0.000 0.428 143 S N 3.590 119.381 115.700 0.152 0.000 2.566 143 S HA 0.814 5.284 4.470 0.000 0.000 0.298 143 S C -0.908 173.762 174.600 0.117 0.000 1.083 143 S CA -0.753 57.528 58.200 0.134 0.000 0.978 143 S CB 2.012 65.278 63.200 0.111 0.000 1.073 143 S HN 0.433 nan 8.310 nan 0.000 0.491 144 V N 2.635 122.617 119.914 0.115 0.000 2.350 144 V HA 0.352 4.472 4.120 0.000 0.000 0.276 144 V C -0.224 175.899 176.094 0.048 0.000 1.028 144 V CA -0.796 61.551 62.300 0.079 0.000 0.860 144 V CB 1.184 33.052 31.823 0.075 0.000 0.990 144 V HN 0.805 nan 8.190 nan 0.000 0.453 145 V N 4.692 124.617 119.914 0.019 0.000 2.427 145 V HA 0.479 4.599 4.120 0.000 0.000 0.268 145 V C 1.384 177.454 176.094 -0.039 0.000 1.046 145 V CA 0.815 63.113 62.300 -0.002 0.000 0.970 145 V CB 0.288 32.107 31.823 -0.006 0.000 1.001 145 V HN 1.249 nan 8.190 nan 0.000 0.476 146 G N 5.080 113.854 108.800 -0.043 0.000 2.179 146 G HA2 -0.259 3.701 3.960 0.000 0.000 0.257 146 G HA3 -0.259 3.701 3.960 0.000 0.000 0.257 146 G C -0.026 174.826 174.900 -0.080 0.000 1.010 146 G CA 0.238 45.293 45.100 -0.075 0.000 0.736 146 G HN 0.673 nan 8.290 nan 0.000 0.513 147 I N 2.066 122.594 120.570 -0.071 0.000 2.503 147 I HA 0.252 4.422 4.170 0.000 0.000 0.277 147 I C -1.673 174.387 176.117 -0.096 0.000 1.078 147 I CA -2.142 59.097 61.300 -0.101 0.000 1.184 147 I CB 1.473 39.393 38.000 -0.134 0.000 1.353 147 I HN -0.051 nan 8.210 nan 0.000 0.490 151 A N 5.427 128.006 122.820 -0.402 0.000 2.327 151 A HA 0.920 5.240 4.320 0.000 0.000 0.283 151 A C -2.344 175.149 177.584 -0.153 0.000 1.127 151 A CA -1.540 50.316 52.037 -0.300 0.000 0.810 151 A CB 0.556 19.472 19.000 -0.139 0.000 1.066 151 A HN 0.591 nan 8.150 nan 0.000 0.492 152 P HA 0.108 nan 4.420 nan 0.000 0.272 152 P C -0.365 176.721 177.300 -0.357 0.000 1.223 152 P CA -0.188 62.721 63.100 -0.318 0.000 0.784 152 P CB 0.320 31.777 31.700 -0.404 0.000 0.923 153 F N 3.302 122.823 119.950 -0.715 0.000 2.608 153 F HA 0.005 4.532 4.527 0.000 0.000 0.380 153 F C 1.434 177.001 175.800 -0.389 0.000 1.083 153 F CA 0.953 58.712 58.000 -0.401 0.000 1.266 153 F CB -0.731 38.103 39.000 -0.277 0.000 1.076 153 F HN 0.662 nan 8.300 nan 0.000 0.574 154 H N 0.384 119.064 119.070 -0.650 0.000 3.844 154 H HA -0.153 4.403 4.556 0.000 0.000 0.156 154 H C 0.796 175.963 175.328 -0.268 0.000 0.843 154 H CA 0.221 55.957 56.048 -0.521 0.000 1.249 154 H CB -1.403 28.063 29.762 -0.493 0.000 0.886 154 H HN 0.818 nan 8.280 nan 0.000 0.444 155 G N 0.100 108.834 108.800 -0.110 0.000 2.477 155 G HA2 0.515 4.475 3.960 0.000 0.000 0.304 155 G HA3 0.515 4.475 3.960 0.000 0.000 0.304 155 G C 0.563 175.423 174.900 -0.068 0.000 1.175 155 G CA -0.643 44.407 45.100 -0.083 0.000 0.907 155 G HN 0.273 nan 8.290 nan 0.000 0.509 156 R N -0.033 120.431 120.500 -0.059 0.000 2.565 156 R HA 0.202 4.542 4.340 0.000 0.000 0.347 156 R C -0.641 175.625 176.300 -0.056 0.000 1.010 156 R CA -0.194 55.876 56.100 -0.050 0.000 1.126 156 R CB 0.658 30.933 30.300 -0.042 0.000 1.331 156 R HN 0.747 nan 8.270 nan 0.000 0.552 157 D N -1.113 119.244 120.400 -0.071 0.000 2.664 157 D HA 0.163 4.803 4.640 0.000 0.000 0.292 157 D C -0.755 175.469 176.300 -0.127 0.000 1.214 157 D CA -0.690 53.260 54.000 -0.083 0.000 0.932 157 D CB 0.625 41.386 40.800 -0.065 0.000 1.420 157 D HN -0.277 nan 8.370 nan 0.000 0.471 158 S N -0.512 115.102 115.700 -0.144 0.000 2.545 158 S HA 0.406 4.876 4.470 0.000 0.000 0.275 158 S C 0.656 175.131 174.600 -0.210 0.000 1.299 158 S CA -0.644 57.421 58.200 -0.225 0.000 1.048 158 S CB 1.185 64.267 63.200 -0.197 0.000 0.938 158 S HN 0.362 nan 8.310 nan 0.000 0.496 159 R N 0.577 120.873 120.500 -0.339 0.000 2.556 159 R HA 0.267 4.607 4.340 0.000 0.000 0.276 159 R C -0.619 175.684 176.300 0.005 0.000 0.931 159 R CA 0.373 56.403 56.100 -0.117 0.000 1.061 159 R CB 0.298 30.640 30.300 0.071 0.000 1.432 159 R HN 0.690 nan 8.270 nan 0.000 0.547 160 F N -2.434 117.534 119.950 0.030 0.000 2.779 160 F HA 0.730 5.257 4.527 0.000 0.000 0.316 160 F C 0.273 176.088 175.800 0.025 0.000 1.164 160 F CA -1.670 56.353 58.000 0.039 0.000 0.924 160 F CB 0.165 39.210 39.000 0.076 0.000 1.348 160 F HN -0.129 nan 8.300 nan 0.000 0.467 161 G N -0.615 108.351 108.800 0.276 0.000 2.563 161 G HA2 0.422 4.382 3.960 0.000 0.000 0.283 161 G HA3 0.422 4.382 3.960 0.000 0.000 0.283 161 G C 0.545 175.592 174.900 0.245 0.000 1.309 161 G CA -0.137 45.056 45.100 0.155 0.000 1.022 161 G HN 1.106 nan 8.290 nan 0.000 0.501 162 T N -1.989 112.669 114.554 0.174 0.000 3.160 162 T HA -0.044 4.306 4.350 0.000 0.000 0.257 162 T C 0.792 175.642 174.700 0.250 0.000 1.147 162 T CA 0.307 62.537 62.100 0.217 0.000 1.064 162 T CB -0.393 68.596 68.868 0.202 0.000 0.949 162 T HN 0.462 nan 8.240 nan 0.000 0.526 163 N N 2.558 121.399 118.700 0.234 0.000 2.724 163 N HA -0.097 4.643 4.740 0.000 0.000 0.293 163 N C -2.675 172.980 175.510 0.241 0.000 1.090 163 N CA 0.635 53.818 53.050 0.222 0.000 0.793 163 N CB -0.457 38.153 38.487 0.204 0.000 0.958 163 N HN 0.451 nan 8.380 nan 0.000 0.575 164 P HA 0.255 nan 4.420 nan 0.000 0.276 164 P C -0.531 176.909 177.300 0.233 0.000 1.244 164 P CA -0.341 62.894 63.100 0.225 0.000 0.801 164 P CB 0.708 32.489 31.700 0.135 0.000 1.006 165 F N 1.902 121.851 119.950 -0.002 0.000 2.532 165 F HA 0.585 5.112 4.527 -0.000 0.000 0.321 165 F C -1.345 174.302 175.800 -0.256 0.000 1.089 165 F CA -0.825 57.095 58.000 -0.132 0.000 0.926 165 F CB 1.374 40.316 39.000 -0.097 0.000 1.168 165 F HN 0.490 nan 8.300 nan 0.000 0.459 166 C N 6.425 125.081 119.300 -1.073 0.000 2.782 166 C HA 0.909 5.369 4.460 0.000 0.000 0.328 166 C C -1.790 172.721 174.990 -0.798 0.000 1.145 166 C CA -0.352 58.201 59.018 -0.775 0.000 1.358 166 C CB 0.672 28.153 27.740 -0.431 0.000 1.841 166 C HN 0.770 nan 8.230 nan 0.000 0.477 167 V N 5.209 124.802 119.914 -0.535 0.000 2.888 167 V HA 0.802 4.922 4.120 0.000 0.000 0.309 167 V C -0.626 175.419 176.094 -0.082 0.000 1.114 167 V CA -0.607 61.527 62.300 -0.277 0.000 0.940 167 V CB 1.570 33.259 31.823 -0.224 0.000 1.021 167 V HN 0.833 nan 8.190 nan 0.000 0.426 168 V N 4.273 124.203 119.914 0.027 0.000 2.876 168 V HA 0.752 4.872 4.120 0.000 0.000 0.312 168 V C -1.893 174.303 176.094 0.171 0.000 1.085 168 V CA -0.629 61.724 62.300 0.089 0.000 0.945 168 V CB 2.113 33.981 31.823 0.074 0.000 1.017 168 V HN 0.796 nan 8.190 nan 0.000 0.428 169 F N 8.891 128.858 119.950 0.027 0.000 2.507 169 F HA 0.800 5.327 4.527 -0.000 0.000 0.328 169 F C -2.477 173.334 175.800 0.019 0.000 1.136 169 F CA -2.334 55.680 58.000 0.023 0.000 0.930 169 F CB 2.369 41.375 39.000 0.011 0.000 1.166 169 F HN 0.372 nan 8.300 nan 0.000 0.436 170 P HA 0.296 nan 4.420 nan 0.000 0.278 170 P C -1.399 175.598 177.300 -0.504 0.000 1.238 170 P CA -0.342 62.524 63.100 -0.389 0.000 0.794 170 P CB 1.256 32.759 31.700 -0.329 0.000 0.955 171 R N 1.104 121.465 120.500 -0.231 0.000 2.575 171 R HA 0.336 4.676 4.340 0.000 0.000 0.293 171 R C -0.046 176.184 176.300 -0.118 0.000 0.983 171 R CA -1.055 54.953 56.100 -0.154 0.000 0.887 171 R CB 2.290 32.542 30.300 -0.081 0.000 1.184 171 R HN 0.421 nan 8.270 nan 0.000 0.445 172 K N 2.637 122.980 120.400 -0.095 0.000 2.447 172 K HA -0.087 4.233 4.320 0.000 0.000 0.281 172 K C -0.451 176.117 176.600 -0.054 0.000 1.031 172 K CA 0.411 56.655 56.287 -0.071 0.000 1.019 172 K CB 0.302 32.770 32.500 -0.055 0.000 0.918 172 K HN 0.565 nan 8.250 nan 0.000 0.476 173 D N 1.365 121.739 120.400 -0.043 0.000 2.911 173 D HA -0.244 4.396 4.640 0.000 0.000 0.227 173 D C -0.783 175.498 176.300 -0.031 0.000 1.164 173 D CA 0.988 54.972 54.000 -0.027 0.000 0.782 173 D CB -0.751 40.037 40.800 -0.020 0.000 1.094 173 D HN 0.620 nan 8.370 nan 0.000 0.425 174 N N -0.773 117.894 118.700 -0.055 0.000 2.647 174 N HA 0.428 5.168 4.740 0.000 0.000 0.266 174 N C -0.654 174.820 175.510 -0.059 0.000 1.373 174 N CA -0.823 52.169 53.050 -0.097 0.000 0.807 174 N CB 1.067 39.422 38.487 -0.220 0.000 1.513 174 N HN -0.061 nan 8.380 nan 0.000 0.505 175 F N 0.596 120.556 119.950 0.017 0.000 2.506 175 F HA 0.550 5.077 4.527 0.000 0.000 0.351 175 F C -2.067 173.754 175.800 0.034 0.000 1.136 175 F CA -1.579 56.431 58.000 0.018 0.000 1.298 175 F CB -0.591 38.422 39.000 0.022 0.000 1.145 175 F HN 0.185 nan 8.300 nan 0.000 0.593 176 P HA 0.141 nan 4.420 nan 0.000 0.275 176 P C -0.685 176.773 177.300 0.264 0.000 1.228 176 P CA -0.308 62.875 63.100 0.138 0.000 0.786 176 P CB 1.086 32.844 31.700 0.096 0.000 0.927 177 L N 3.222 124.584 121.223 0.232 0.000 2.456 177 L HA 0.210 4.550 4.340 0.000 0.000 0.277 177 L C 0.540 177.532 176.870 0.203 0.000 1.124 177 L CA -0.273 54.722 54.840 0.259 0.000 0.880 177 L CB -0.255 41.951 42.059 0.245 0.000 1.192 177 L HN 0.285 nan 8.230 nan 0.000 0.463 178 L N 6.051 127.382 121.223 0.180 0.000 2.372 178 L HA 0.475 4.815 4.340 0.000 0.000 0.273 178 L C -0.899 176.002 176.870 0.053 0.000 0.989 178 L CA -0.195 54.702 54.840 0.095 0.000 0.841 178 L CB 1.637 43.750 42.059 0.091 0.000 1.225 178 L HN 0.489 nan 8.230 nan 0.000 0.414 179 L N 4.741 125.945 121.223 -0.031 0.000 2.275 179 L HA 0.643 4.983 4.340 0.000 0.000 0.288 179 L C -1.361 175.345 176.870 -0.274 0.000 1.046 179 L CA -0.008 54.763 54.840 -0.116 0.000 0.805 179 L CB 1.032 43.002 42.059 -0.148 0.000 1.193 179 L HN 0.778 nan 8.230 nan 0.000 0.426 180 D N 4.609 124.858 120.400 -0.252 0.000 2.452 180 D HA 0.345 4.985 4.640 0.000 0.000 0.226 180 D C -1.777 174.454 176.300 -0.115 0.000 1.366 180 D CA -0.072 53.770 54.000 -0.263 0.000 0.986 180 D CB 0.763 41.455 40.800 -0.181 0.000 1.420 180 D HN 0.381 nan 8.370 nan 0.000 0.583 181 Y N 0.673 120.974 120.300 0.001 0.000 2.624 181 Y HA 0.815 5.365 4.550 0.000 0.000 0.334 181 Y C -0.693 175.293 175.900 0.143 0.000 1.155 181 Y CA -1.663 56.463 58.100 0.044 0.000 1.046 181 Y CB 0.223 38.700 38.460 0.028 0.000 1.316 181 Y HN 0.297 nan 8.280 nan 0.000 0.457 182 A N 0.535 123.608 122.820 0.420 0.000 2.406 182 A HA 0.443 4.763 4.320 0.000 0.000 0.243 182 A C 1.019 178.933 177.584 0.550 0.000 1.082 182 A CA 0.207 52.480 52.037 0.392 0.000 0.786 182 A CB -0.242 18.941 19.000 0.305 0.000 1.029 182 A HN 1.171 nan 8.150 nan 0.000 0.495 183 T N -0.926 113.895 114.554 0.445 0.000 3.107 183 T HA 0.167 4.517 4.350 0.000 0.000 0.249 183 T C 0.824 175.648 174.700 0.207 0.000 1.096 183 T CA 0.418 62.725 62.100 0.345 0.000 1.012 183 T CB -0.775 68.170 68.868 0.127 0.000 0.977 183 T HN 0.909 nan 8.240 nan 0.000 0.527 184 S N 0.702 116.570 115.700 0.281 0.000 2.614 184 S HA 0.675 5.145 4.470 0.000 0.000 0.265 184 S C 1.669 176.416 174.600 0.246 0.000 1.303 184 S CA -0.391 57.941 58.200 0.221 0.000 1.000 184 S CB 1.118 64.437 63.200 0.198 0.000 0.935 184 S HN 0.314 nan 8.310 nan 0.000 0.551 185 A N 0.953 123.881 122.820 0.179 0.000 2.014 185 A HA 0.350 4.670 4.320 0.000 0.000 0.218 185 A C 0.838 178.490 177.584 0.115 0.000 1.163 185 A CA 0.670 52.803 52.037 0.160 0.000 0.652 185 A CB -0.556 18.512 19.000 0.113 0.000 0.808 185 A HN 0.869 nan 8.150 nan 0.000 0.449 186 I N -2.361 118.279 120.570 0.117 0.000 2.918 186 I HA 0.546 4.716 4.170 0.000 0.000 0.301 186 I C -0.560 175.637 176.117 0.133 0.000 1.312 186 I CA -1.185 60.172 61.300 0.095 0.000 1.007 186 I CB 1.926 39.967 38.000 0.067 0.000 1.281 186 I HN 0.108 nan 8.210 nan 0.000 0.440 187 A N 4.342 127.241 122.820 0.131 0.000 2.462 187 A HA 0.150 4.470 4.320 0.000 0.000 0.243 187 A C 0.395 178.088 177.584 0.183 0.000 1.076 187 A CA 0.011 52.158 52.037 0.183 0.000 0.773 187 A CB 0.006 19.115 19.000 0.181 0.000 1.010 187 A HN 0.789 nan 8.150 nan 0.000 0.493 188 F N 2.898 122.899 119.950 0.085 0.000 2.091 188 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 188 F C 2.111 177.937 175.800 0.044 0.000 1.103 188 F CA 2.499 60.527 58.000 0.047 0.000 1.228 188 F CB -0.665 38.357 39.000 0.037 0.000 0.984 188 F HN 0.567 nan 8.300 nan 0.000 0.477 189 G N 0.586 109.374 108.800 -0.020 0.000 2.475 189 G HA2 -0.281 3.679 3.960 0.000 0.000 0.220 189 G HA3 -0.281 3.679 3.960 0.000 0.000 0.220 189 G C 1.748 176.599 174.900 -0.081 0.000 1.125 189 G CA 0.911 45.955 45.100 -0.092 0.000 0.755 189 G HN 0.288 nan 8.290 nan 0.000 0.565 190 K N 0.494 120.879 120.400 -0.024 0.000 2.217 190 K HA -0.056 4.264 4.320 0.000 0.000 0.202 190 K C 2.819 179.397 176.600 -0.036 0.000 1.051 190 K CA 1.549 57.835 56.287 -0.001 0.000 0.952 190 K CB -0.623 31.894 32.500 0.028 0.000 0.736 190 K HN 0.556 nan 8.250 nan 0.000 0.453 191 T N -0.990 113.499 114.554 -0.108 0.000 2.857 191 T HA -0.090 4.260 4.350 0.000 0.000 0.266 191 T C 2.106 176.723 174.700 -0.138 0.000 1.048 191 T CA 0.670 62.698 62.100 -0.121 0.000 1.139 191 T CB -0.030 68.741 68.868 -0.162 0.000 0.874 191 T HN 0.158 nan 8.240 nan 0.000 0.455 192 R N 0.734 121.077 120.500 -0.262 0.000 2.081 192 R HA -0.039 4.301 4.340 0.000 0.000 0.235 192 R C 2.294 178.600 176.300 0.011 0.000 1.131 192 R CA 1.458 57.459 56.100 -0.165 0.000 0.960 192 R CB -0.664 29.490 30.300 -0.242 0.000 0.856 192 R HN 0.346 nan 8.270 nan 0.000 0.436 193 V N 0.958 120.900 119.914 0.046 0.000 2.295 193 V HA -0.205 3.915 4.120 0.000 0.000 0.246 193 V C 2.437 178.590 176.094 0.098 0.000 1.049 193 V CA 1.975 64.341 62.300 0.110 0.000 1.024 193 V CB -0.761 31.112 31.823 0.084 0.000 0.648 193 V HN 0.568 nan 8.190 nan 0.000 0.447 194 A N -1.310 121.552 122.820 0.070 0.000 2.067 194 A HA -0.233 4.087 4.320 0.000 0.000 0.219 194 A C 1.885 179.542 177.584 0.120 0.000 1.158 194 A CA 1.588 53.670 52.037 0.076 0.000 0.661 194 A CB -0.697 18.336 19.000 0.055 0.000 0.801 194 A HN 0.747 nan 8.150 nan 0.000 0.452 195 W N 0.420 121.657 121.300 -0.105 0.000 2.413 195 W HA -0.104 4.556 4.660 -0.000 0.000 0.315 195 W C 2.192 178.658 176.519 -0.088 0.000 1.186 195 W CA 1.938 59.201 57.345 -0.137 0.000 1.326 195 W CB -0.707 28.604 29.460 -0.247 0.000 1.153 195 W HN 0.487 nan 8.180 nan 0.000 0.489 196 H N 0.478 119.478 119.070 -0.116 0.000 2.353 196 H HA -0.135 4.421 4.556 -0.000 0.000 0.298 196 H C 1.799 177.031 175.328 -0.160 0.000 1.103 196 H CA 2.120 58.011 56.048 -0.262 0.000 1.293 196 H CB -0.531 29.152 29.762 -0.132 0.000 1.372 196 H HN 0.253 nan 8.280 nan 0.000 0.501 197 K N -0.215 120.218 120.400 0.054 0.000 2.487 197 K HA 0.097 4.417 4.320 0.000 0.000 0.192 197 K C 0.835 177.439 176.600 0.006 0.000 1.027 197 K CA 0.410 56.712 56.287 0.025 0.000 1.054 197 K CB 0.504 33.029 32.500 0.041 0.000 0.824 197 K HN 0.347 nan 8.250 nan 0.000 0.510 198 G N 2.048 110.846 108.800 -0.004 0.000 2.338 198 G HA2 -0.235 3.725 3.960 0.000 0.000 0.296 198 G HA3 -0.235 3.725 3.960 0.000 0.000 0.296 198 G C -0.003 174.916 174.900 0.032 0.000 1.040 198 G CA 0.494 45.601 45.100 0.011 0.000 1.004 198 G HN 0.222 nan 8.290 nan 0.000 0.509 199 V N -3.367 116.574 119.914 0.046 0.000 3.001 199 V HA 0.929 5.049 4.120 0.000 0.000 0.314 199 V C -2.061 174.062 176.094 0.048 0.000 1.099 199 V CA -3.036 59.289 62.300 0.041 0.000 0.989 199 V CB 2.090 33.934 31.823 0.034 0.000 1.040 199 V HN 0.079 nan 8.190 nan 0.000 0.434 200 P HA 0.298 nan 4.420 nan 0.000 0.269 200 P C -0.153 177.167 177.300 0.033 0.000 1.215 200 P CA -0.043 63.079 63.100 0.036 0.000 0.780 200 P CB 0.660 32.377 31.700 0.029 0.000 0.898 201 V N -0.324 119.607 119.914 0.029 0.000 3.036 201 V HA 0.549 4.669 4.120 0.000 0.000 0.308 201 V C -2.359 173.749 176.094 0.023 0.000 1.070 201 V CA -2.443 59.872 62.300 0.025 0.000 1.056 201 V CB -0.193 31.644 31.823 0.022 0.000 1.084 201 V HN 0.372 nan 8.190 nan 0.000 0.471 202 P HA 0.292 nan 4.420 nan 0.000 0.271 202 P C -2.631 174.683 177.300 0.023 0.000 1.233 202 P CA -0.974 62.138 63.100 0.020 0.000 0.789 202 P CB -0.522 31.188 31.700 0.016 0.000 0.951 203 P HA 0.110 nan 4.420 nan 0.000 0.274 203 P C 0.534 177.854 177.300 0.033 0.000 1.237 203 P CA 0.270 63.387 63.100 0.027 0.000 0.793 203 P CB 0.258 31.974 31.700 0.026 0.000 0.977 204 G N 0.097 108.920 108.800 0.039 0.000 2.147 204 G HA2 -0.266 3.694 3.960 0.000 0.000 0.244 204 G HA3 -0.266 3.694 3.960 0.000 0.000 0.244 204 G C 0.603 175.535 174.900 0.053 0.000 1.005 204 G CA 0.151 45.281 45.100 0.049 0.000 0.713 204 G HN 0.572 nan 8.290 nan 0.000 0.515 205 C N -0.826 118.502 119.300 0.047 0.000 3.123 205 C HA 0.626 5.086 4.460 0.000 0.000 0.399 205 C C 0.927 175.944 174.990 0.046 0.000 1.320 205 C CA 0.313 59.362 59.018 0.051 0.000 1.949 205 C CB -0.242 27.526 27.740 0.046 0.000 2.692 205 C HN 0.472 nan 8.230 nan 0.000 0.623 206 L N 1.376 122.619 121.223 0.034 0.000 2.371 206 L HA 0.709 5.049 4.340 0.000 0.000 0.262 206 L C -0.768 176.112 176.870 0.016 0.000 1.006 206 L CA -0.579 54.274 54.840 0.022 0.000 0.818 206 L CB 1.714 43.781 42.059 0.013 0.000 1.354 206 L HN 0.169 nan 8.230 nan 0.000 0.415 207 I N -2.043 118.529 120.570 0.003 0.000 2.785 207 I HA 0.621 4.791 4.170 0.000 0.000 0.302 207 I C -0.918 175.190 176.117 -0.015 0.000 1.069 207 I CA -0.834 60.464 61.300 -0.003 0.000 1.045 207 I CB 2.030 40.026 38.000 -0.006 0.000 1.236 207 I HN 0.558 nan 8.210 nan 0.000 0.429 208 D N 2.987 123.378 120.400 -0.015 0.000 2.478 208 D HA 0.061 4.701 4.640 0.000 0.000 0.274 208 D C 1.029 177.312 176.300 -0.028 0.000 1.234 208 D CA -0.593 53.393 54.000 -0.022 0.000 1.069 208 D CB 0.819 41.609 40.800 -0.017 0.000 1.113 208 D HN 0.351 nan 8.370 nan 0.000 0.571 209 V N -0.066 119.830 119.914 -0.030 0.000 2.568 209 V HA -0.244 3.876 4.120 0.000 0.000 0.253 209 V C 0.862 176.939 176.094 -0.029 0.000 1.072 209 V CA 2.108 64.388 62.300 -0.032 0.000 1.084 209 V CB -0.999 30.805 31.823 -0.031 0.000 0.676 209 V HN 0.516 nan 8.190 nan 0.000 0.469 210 N N -0.274 118.412 118.700 -0.023 0.000 2.235 210 N HA 0.345 5.085 4.740 0.000 0.000 0.209 210 N C 1.038 176.535 175.510 -0.022 0.000 1.122 210 N CA 0.592 53.629 53.050 -0.022 0.000 0.845 210 N CB 0.773 39.250 38.487 -0.017 0.000 1.004 210 N HN 0.533 nan 8.380 nan 0.000 0.499 211 G N 0.204 108.990 108.800 -0.023 0.000 2.148 211 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 211 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 211 G C -0.047 174.847 174.900 -0.011 0.000 0.981 211 G CA 0.007 45.094 45.100 -0.021 0.000 0.670 211 G HN 0.179 nan 8.290 nan 0.000 0.528 212 V N 1.448 121.357 119.914 -0.008 0.000 2.498 212 V HA 0.391 4.511 4.120 0.000 0.000 0.279 212 V C -1.412 174.685 176.094 0.004 0.000 1.048 212 V CA -1.617 60.683 62.300 -0.001 0.000 0.967 212 V CB 1.367 33.189 31.823 -0.002 0.000 0.988 212 V HN 0.095 nan 8.190 nan 0.000 0.473 213 P HA 0.104 nan 4.420 nan 0.000 0.262 213 P C -0.212 177.097 177.300 0.015 0.000 1.182 213 P CA 0.679 63.790 63.100 0.019 0.000 0.761 213 P CB 0.390 32.106 31.700 0.027 0.000 0.795 214 T N 0.543 115.105 114.554 0.014 0.000 2.900 214 T HA 0.464 4.814 4.350 0.000 0.000 0.303 214 T C 0.656 175.366 174.700 0.016 0.000 1.142 214 T CA -0.329 61.779 62.100 0.013 0.000 1.007 214 T CB 0.884 69.755 68.868 0.005 0.000 1.156 214 T HN 0.369 nan 8.240 nan 0.000 0.490 215 T N 0.137 114.702 114.554 0.018 0.000 3.092 215 T HA 0.284 4.634 4.350 0.000 0.000 0.258 215 T C 0.516 175.229 174.700 0.022 0.000 1.031 215 T CA -0.361 61.751 62.100 0.020 0.000 0.925 215 T CB -0.191 68.690 68.868 0.022 0.000 1.036 215 T HN 0.405 nan 8.240 nan 0.000 0.544 216 N N 3.427 122.138 118.700 0.018 0.000 2.406 216 N HA 0.226 4.966 4.740 0.000 0.000 0.251 216 N C -1.741 173.771 175.510 0.003 0.000 1.069 216 N CA -2.202 50.861 53.050 0.023 0.000 0.947 216 N CB 1.797 40.297 38.487 0.022 0.000 1.111 216 N HN 0.087 nan 8.380 nan 0.000 0.497 217 P HA -0.022 nan 4.420 nan 0.000 0.237 217 P C 0.813 178.016 177.300 -0.162 0.000 1.178 217 P CA 0.340 63.417 63.100 -0.038 0.000 0.766 217 P CB 0.196 31.905 31.700 0.015 0.000 0.876 218 A N 0.809 123.559 122.820 -0.117 0.000 1.948 218 A HA -0.105 4.215 4.320 0.000 0.000 0.220 218 A C 1.567 178.978 177.584 -0.288 0.000 1.177 218 A CA 1.598 53.477 52.037 -0.263 0.000 0.636 218 A CB -1.655 17.329 19.000 -0.026 0.000 0.815 218 A HN 0.255 nan 8.150 nan 0.000 0.449 222 E N 0.901 120.776 120.200 -0.543 0.000 2.239 222 E HA 0.606 4.956 4.350 0.000 0.000 0.261 222 E C -0.585 175.931 176.600 -0.139 0.000 1.016 222 E CA -0.466 55.793 56.400 -0.235 0.000 0.882 222 E CB 1.268 30.901 29.700 -0.111 0.000 1.190 222 E HN -0.119 nan 8.360 nan 0.000 0.415 223 S N 2.033 117.690 115.700 -0.072 0.000 2.576 223 S HA 0.192 4.662 4.470 0.000 0.000 0.276 223 S C -1.986 172.591 174.600 -0.038 0.000 1.339 223 S CA -1.037 57.133 58.200 -0.049 0.000 1.039 223 S CB 0.078 63.261 63.200 -0.028 0.000 0.902 223 S HN 0.365 nan 8.310 nan 0.000 0.516 224 P HA 0.237 nan 4.420 nan 0.000 0.282 224 P C -0.773 176.495 177.300 -0.053 0.000 1.262 224 P CA -0.354 62.722 63.100 -0.039 0.000 0.773 224 P CB 0.291 31.974 31.700 -0.029 0.000 0.879 225 L N 2.269 123.456 121.223 -0.059 0.000 2.499 225 L HA 0.196 4.536 4.340 0.000 0.000 0.273 225 L C 1.589 178.425 176.870 -0.058 0.000 1.195 225 L CA 0.216 55.016 54.840 -0.067 0.000 0.882 225 L CB 0.131 42.150 42.059 -0.067 0.000 1.133 225 L HN 0.592 nan 8.230 nan 0.000 0.483 226 G N 1.692 110.458 108.800 -0.057 0.000 2.882 226 G HA2 0.448 4.408 3.960 0.000 0.000 0.164 226 G HA3 0.448 4.408 3.960 0.000 0.000 0.164 226 G C -0.781 174.088 174.900 -0.051 0.000 1.429 226 G CA -0.201 44.870 45.100 -0.048 0.000 1.059 226 G HN 0.520 nan 8.290 nan 0.000 0.581 227 S N -1.659 114.015 115.700 -0.042 0.000 2.533 227 S HA 0.499 4.969 4.470 0.000 0.000 0.271 227 S C -0.690 173.894 174.600 -0.027 0.000 1.143 227 S CA -0.717 57.451 58.200 -0.054 0.000 0.891 227 S CB 0.873 64.023 63.200 -0.082 0.000 1.105 227 S HN 0.486 nan 8.310 nan 0.000 0.468 228 L N 3.956 125.168 121.223 -0.018 0.000 2.467 228 L HA 0.371 4.711 4.340 0.000 0.000 0.270 228 L C 0.035 176.904 176.870 -0.002 0.000 1.205 228 L CA -0.300 54.550 54.840 0.016 0.000 0.828 228 L CB 0.187 42.277 42.059 0.052 0.000 1.101 228 L HN 0.537 nan 8.230 nan 0.000 0.479 229 L N 0.771 122.016 121.223 0.037 0.000 2.400 229 L HA 0.440 4.780 4.340 0.000 0.000 0.264 229 L C 0.594 177.515 176.870 0.085 0.000 1.061 229 L CA -0.720 54.152 54.840 0.054 0.000 0.799 229 L CB 1.630 43.732 42.059 0.071 0.000 1.240 229 L HN 0.674 nan 8.230 nan 0.000 0.461 230 T N -1.957 112.656 114.554 0.099 0.000 2.882 230 T HA 0.365 4.715 4.350 0.000 0.000 0.287 230 T C -0.161 174.561 174.700 0.036 0.000 1.014 230 T CA -0.673 61.466 62.100 0.064 0.000 1.049 230 T CB 0.698 69.601 68.868 0.058 0.000 1.001 230 T HN 0.276 nan 8.240 nan 0.000 0.525 231 F N 0.303 120.280 119.950 0.045 0.000 2.518 231 F HA 0.482 5.009 4.527 0.000 0.000 0.359 231 F C 0.978 176.735 175.800 -0.072 0.000 1.118 231 F CA -1.060 56.924 58.000 -0.026 0.000 1.287 231 F CB -0.918 38.038 39.000 -0.074 0.000 1.132 231 F HN 1.134 nan 8.300 nan 0.000 0.587 232 A N 1.922 124.866 122.820 0.207 0.000 2.640 232 A HA -0.283 4.037 4.320 0.000 0.000 0.300 232 A C 0.814 178.294 177.584 -0.172 0.000 1.499 232 A CA 1.429 53.499 52.037 0.056 0.000 0.759 232 A CB -2.510 16.575 19.000 0.143 0.000 1.048 232 A HN 1.072 nan 8.150 nan 0.000 0.450 233 E N -1.864 118.219 120.200 -0.196 0.000 3.296 233 E HA -0.401 3.949 4.350 0.000 0.000 0.422 233 E C 1.132 177.390 176.600 -0.569 0.000 1.557 233 E CA 1.798 57.907 56.400 -0.486 0.000 1.302 233 E CB -1.179 28.079 29.700 -0.737 0.000 1.497 233 E HN 1.402 nan 8.360 nan 0.000 0.467 234 H N 1.953 120.509 119.070 -0.857 0.000 2.491 234 H HA 0.110 4.666 4.556 -0.000 0.000 0.290 234 H C 1.630 176.853 175.328 -0.174 0.000 1.050 234 H CA 1.639 57.479 56.048 -0.345 0.000 1.309 234 H CB -0.158 29.454 29.762 -0.250 0.000 1.392 234 H HN 0.213 nan 8.280 nan 0.000 0.554 235 K N 0.703 120.651 120.400 -0.754 0.000 2.001 235 K HA -0.035 4.285 4.320 0.000 0.000 0.208 235 K C 2.609 178.936 176.600 -0.455 0.000 1.048 235 K CA 1.175 57.181 56.287 -0.469 0.000 0.932 235 K CB -0.247 32.077 32.500 -0.294 0.000 0.715 235 K HN 0.400 nan 8.250 nan 0.000 0.437 236 G N 0.424 108.730 108.800 -0.824 0.000 2.422 236 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 236 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 236 G C 1.405 175.971 174.900 -0.556 0.000 1.140 236 G CA 0.552 44.756 45.100 -1.492 0.000 0.775 236 G HN 0.292 nan 8.290 nan 0.000 0.545 237 Y N 2.120 122.199 120.300 -0.369 0.000 2.163 237 Y HA 0.079 4.629 4.550 0.000 0.000 0.288 237 Y C 2.800 178.565 175.900 -0.223 0.000 1.136 237 Y CA 1.077 59.069 58.100 -0.181 0.000 1.147 237 Y CB -0.659 37.806 38.460 0.008 0.000 0.987 237 Y HN 0.224 nan 8.280 nan 0.000 0.509 238 A N 0.392 122.899 122.820 -0.522 0.000 1.908 238 A HA -0.197 4.123 4.320 0.000 0.000 0.218 238 A C 2.226 179.575 177.584 -0.391 0.000 1.181 238 A CA 1.881 53.606 52.037 -0.520 0.000 0.627 238 A CB -1.287 17.549 19.000 -0.273 0.000 0.818 238 A HN 0.537 nan 8.150 nan 0.000 0.445 239 L N -0.364 120.673 121.223 -0.310 0.000 2.093 239 L HA -0.016 4.324 4.340 0.000 0.000 0.208 239 L C 2.683 179.451 176.870 -0.171 0.000 1.085 239 L CA 2.019 56.734 54.840 -0.209 0.000 0.755 239 L CB -0.852 41.126 42.059 -0.134 0.000 0.904 239 L HN 0.352 nan 8.230 nan 0.000 0.435 240 A N -0.107 122.569 122.820 -0.241 0.000 1.902 240 A HA 0.087 4.407 4.320 0.000 0.000 0.217 240 A C 1.692 179.057 177.584 -0.365 0.000 1.181 240 A CA 1.146 53.039 52.037 -0.239 0.000 0.623 240 A CB -1.216 17.607 19.000 -0.294 0.000 0.818 240 A HN 0.535 nan 8.150 nan 0.000 0.443 244 E N 1.975 122.172 120.200 -0.005 0.000 2.085 244 E HA -0.117 4.233 4.350 0.000 0.000 0.194 244 E C 1.723 178.317 176.600 -0.010 0.000 0.994 244 E CA 1.888 58.288 56.400 -0.000 0.000 0.801 244 E CB -0.087 29.587 29.700 -0.043 0.000 0.743 244 E HN 0.557 nan 8.360 nan 0.000 0.453 245 I N -0.089 120.445 120.570 -0.060 0.000 2.385 245 I HA -0.103 4.067 4.170 0.000 0.000 0.244 245 I C 2.310 178.373 176.117 -0.091 0.000 1.089 245 I CA 0.778 62.032 61.300 -0.075 0.000 1.410 245 I CB -1.122 36.814 38.000 -0.107 0.000 1.117 245 I HN 0.186 nan 8.210 nan 0.000 0.429 246 L N 0.349 121.477 121.223 -0.159 0.000 2.156 246 L HA -0.045 4.295 4.340 0.000 0.000 0.208 246 L C 2.491 179.333 176.870 -0.045 0.000 1.095 246 L CA 1.300 56.013 54.840 -0.211 0.000 0.770 246 L CB -0.937 40.763 42.059 -0.599 0.000 0.914 246 L HN 0.278 nan 8.230 nan 0.000 0.439 247 G N -0.346 108.484 108.800 0.051 0.000 2.518 247 G HA2 -0.033 3.927 3.960 0.000 0.000 0.213 247 G HA3 -0.033 3.927 3.960 0.000 0.000 0.213 247 G C 1.508 176.456 174.900 0.079 0.000 1.226 247 G CA 0.604 45.778 45.100 0.122 0.000 0.822 247 G HN 0.381 nan 8.290 nan 0.000 0.546 248 G N 1.079 109.918 108.800 0.064 0.000 2.484 248 G HA2 0.054 4.014 3.960 0.000 0.000 0.215 248 G HA3 0.054 4.014 3.960 0.000 0.000 0.215 248 G C 2.088 177.004 174.900 0.027 0.000 1.219 248 G CA 2.024 47.157 45.100 0.054 0.000 0.791 248 G HN 0.682 nan 8.290 nan 0.000 0.550 249 A N 0.056 122.881 122.820 0.008 0.000 1.855 249 A HA 0.135 4.455 4.320 0.000 0.000 0.215 249 A C 2.350 179.921 177.584 -0.023 0.000 1.191 249 A CA 1.692 53.722 52.037 -0.011 0.000 0.613 249 A CB -0.515 18.473 19.000 -0.020 0.000 0.829 249 A HN 0.463 nan 8.150 nan 0.000 0.442 250 L N 0.791 122.000 121.223 -0.024 0.000 2.313 250 L HA -0.010 4.330 4.340 0.000 0.000 0.214 250 L C 2.416 179.290 176.870 0.006 0.000 1.119 250 L CA 2.127 56.951 54.840 -0.025 0.000 0.809 250 L CB -0.407 41.622 42.059 -0.051 0.000 0.933 250 L HN 0.464 nan 8.230 nan 0.000 0.449 251 S N -1.099 114.623 115.700 0.036 0.000 2.555 251 S HA 0.178 4.648 4.470 0.000 0.000 0.230 251 S C 1.564 176.259 174.600 0.157 0.000 0.978 251 S CA 0.376 58.636 58.200 0.101 0.000 0.934 251 S CB -0.516 62.763 63.200 0.133 0.000 0.766 251 S HN 0.757 nan 8.310 nan 0.000 0.533 252 G N -0.094 108.699 108.800 -0.011 0.000 2.141 252 G HA2 -0.061 3.899 3.960 0.000 0.000 0.242 252 G HA3 -0.061 3.899 3.960 0.000 0.000 0.242 252 G C 0.398 174.965 174.900 -0.556 0.000 0.982 252 G CA -0.054 44.912 45.100 -0.224 0.000 0.662 252 G HN 1.036 nan 8.290 nan 0.000 0.527 253 G N -0.825 107.831 108.800 -0.240 0.000 2.641 253 G HA2 0.620 4.580 3.960 0.000 0.000 0.239 253 G HA3 0.620 4.580 3.960 0.000 0.000 0.239 253 G C -0.279 174.577 174.900 -0.073 0.000 1.402 253 G CA -0.577 44.431 45.100 -0.152 0.000 1.046 253 G HN 0.233 nan 8.290 nan 0.000 0.565 254 K N 0.554 120.945 120.400 -0.014 0.000 2.164 254 K HA 0.436 4.756 4.320 0.000 0.000 0.258 254 K C 0.269 176.893 176.600 0.040 0.000 0.951 254 K CA -0.378 55.917 56.287 0.013 0.000 0.844 254 K CB 1.587 34.076 32.500 -0.019 0.000 1.099 254 K HN 0.706 nan 8.250 nan 0.000 0.435 255 T N -1.616 113.001 114.554 0.105 0.000 2.902 255 T HA 0.276 4.626 4.350 0.000 0.000 0.280 255 T C 0.284 175.028 174.700 0.072 0.000 0.992 255 T CA -0.543 61.633 62.100 0.128 0.000 1.015 255 T CB 0.669 69.645 68.868 0.181 0.000 1.044 255 T HN 0.315 nan 8.240 nan 0.000 0.520 256 T N 3.411 118.017 114.554 0.088 0.000 2.814 256 T HA 0.411 4.761 4.350 0.000 0.000 0.297 256 T C -0.086 174.680 174.700 0.111 0.000 0.956 256 T CA -0.164 61.948 62.100 0.020 0.000 1.123 256 T CB -0.461 68.457 68.868 0.083 0.000 0.902 256 T HN 0.930 nan 8.240 nan 0.000 0.528 257 H N 1.195 120.284 119.070 0.031 0.000 2.887 257 H HA 0.232 4.788 4.556 -0.000 0.000 0.290 257 H C 0.701 176.036 175.328 0.012 0.000 1.429 257 H CA -0.800 55.263 56.048 0.026 0.000 1.137 257 H CB 0.541 30.318 29.762 0.024 0.000 1.824 257 H HN 0.328 nan 8.280 nan 0.000 0.520 258 Q N 0.582 120.462 119.800 0.134 0.000 2.077 258 Q HA -0.180 4.160 4.340 0.000 0.000 0.206 258 Q C 1.130 177.129 176.000 -0.001 0.000 0.989 258 Q CA 2.815 58.648 55.803 0.049 0.000 0.853 258 Q CB -0.170 28.606 28.738 0.064 0.000 0.907 258 Q HN 0.671 nan 8.270 nan 0.000 0.418 259 E N -1.145 119.074 120.200 0.033 0.000 2.418 259 E HA -0.036 4.314 4.350 0.000 0.000 0.197 259 E C 1.190 177.725 176.600 -0.109 0.000 1.026 259 E CA 1.323 57.723 56.400 -0.001 0.000 0.862 259 E CB 0.087 29.845 29.700 0.097 0.000 0.799 259 E HN 0.606 nan 8.360 nan 0.000 0.518 260 T N -2.327 112.068 114.554 -0.264 0.000 3.085 260 T HA 0.273 4.623 4.350 0.000 0.000 0.264 260 T C 0.513 175.115 174.700 -0.164 0.000 1.019 260 T CA -0.435 61.515 62.100 -0.251 0.000 0.910 260 T CB -0.138 68.480 68.868 -0.417 0.000 1.059 260 T HN -0.076 nan 8.240 nan 0.000 0.542 261 L N 2.788 123.934 121.223 -0.127 0.000 2.540 261 L HA 0.158 4.498 4.340 0.000 0.000 0.276 261 L C 0.661 177.482 176.870 -0.082 0.000 1.212 261 L CA -0.354 54.430 54.840 -0.092 0.000 0.893 261 L CB 0.308 42.327 42.059 -0.068 0.000 1.138 261 L HN 0.233 nan 8.230 nan 0.000 0.491 262 Q N 1.438 121.180 119.800 -0.097 0.000 2.454 262 Q HA 0.054 4.394 4.340 0.000 0.000 0.247 262 Q C 1.062 177.009 176.000 -0.089 0.000 1.028 262 Q CA 0.230 55.963 55.803 -0.117 0.000 0.910 262 Q CB 0.604 29.230 28.738 -0.187 0.000 1.276 262 Q HN 0.738 nan 8.270 nan 0.000 0.489 263 T N -3.269 111.245 114.554 -0.065 0.000 3.163 263 T HA 0.220 4.570 4.350 0.000 0.000 0.252 263 T C 0.453 175.142 174.700 -0.018 0.000 1.056 263 T CA -0.054 62.036 62.100 -0.017 0.000 0.947 263 T CB 0.205 69.096 68.868 0.038 0.000 1.016 263 T HN 0.341 nan 8.240 nan 0.000 0.554 264 S N 1.290 116.941 115.700 -0.082 0.000 2.543 264 S HA 0.490 4.960 4.470 0.000 0.000 0.271 264 S C -2.519 172.018 174.600 -0.104 0.000 1.148 264 S CA -1.168 56.998 58.200 -0.058 0.000 0.914 264 S CB 2.151 65.354 63.200 0.005 0.000 1.096 264 S HN -0.069 nan 8.310 nan 0.000 0.471 265 P HA 0.072 nan 4.420 nan 0.000 0.230 265 P C 0.257 177.512 177.300 -0.074 0.000 1.158 265 P CA 0.805 63.851 63.100 -0.090 0.000 0.769 265 P CB 0.063 31.726 31.700 -0.062 0.000 0.807 266 D N -0.065 120.319 120.400 -0.027 0.000 2.350 266 D HA 0.084 4.724 4.640 0.000 0.000 0.213 266 D C 0.817 177.145 176.300 0.046 0.000 1.031 266 D CA 0.166 54.190 54.000 0.040 0.000 0.861 266 D CB 0.182 41.045 40.800 0.105 0.000 0.926 266 D HN 0.100 nan 8.370 nan 0.000 0.520 267 A N 1.538 124.278 122.820 -0.134 0.000 2.981 267 A HA 0.247 4.567 4.320 0.000 0.000 0.280 267 A C 0.355 177.820 177.584 -0.199 0.000 1.743 267 A CA -0.149 51.715 52.037 -0.288 0.000 1.430 267 A CB -1.112 17.366 19.000 -0.870 0.000 1.085 267 A HN 0.100 nan 8.150 nan 0.000 0.597 268 I N 2.641 123.088 120.570 -0.204 0.000 2.287 268 I HA 0.236 4.406 4.170 0.000 0.000 0.290 268 I C -0.774 175.100 176.117 -0.404 0.000 1.069 268 I CA -0.280 60.852 61.300 -0.279 0.000 1.237 268 I CB 0.773 38.618 38.000 -0.258 0.000 1.418 268 I HN 0.313 nan 8.210 nan 0.000 0.481 269 L N 7.067 128.180 121.223 -0.185 0.000 2.334 269 L HA 0.512 4.852 4.340 0.000 0.000 0.276 269 L C -0.103 176.755 176.870 -0.019 0.000 1.014 269 L CA -0.302 54.475 54.840 -0.105 0.000 0.815 269 L CB 1.314 43.352 42.059 -0.036 0.000 1.268 269 L HN 0.459 nan 8.230 nan 0.000 0.428 270 N N 0.431 119.137 118.700 0.010 0.000 2.272 270 N HA 0.595 5.335 4.740 0.000 0.000 0.305 270 N C -1.188 174.352 175.510 0.051 0.000 1.103 270 N CA -0.360 52.718 53.050 0.048 0.000 0.791 270 N CB 2.150 40.672 38.487 0.059 0.000 1.356 270 N HN 0.501 nan 8.380 nan 0.000 0.486 274 T N 4.266 118.832 114.554 0.020 0.000 2.792 274 T HA 0.617 4.967 4.350 0.000 0.000 0.280 274 T C -0.115 174.515 174.700 -0.117 0.000 0.990 274 T CA -0.781 61.228 62.100 -0.152 0.000 0.960 274 T CB 0.671 69.405 68.868 -0.225 0.000 0.939 274 T HN 0.411 nan 8.240 nan 0.000 0.439 275 I N 4.073 124.571 120.570 -0.119 0.000 2.359 275 I HA 0.492 4.662 4.170 0.000 0.000 0.294 275 I C -0.092 175.958 176.117 -0.111 0.000 0.987 275 I CA -0.968 60.294 61.300 -0.063 0.000 1.225 275 I CB 1.134 39.155 38.000 0.035 0.000 1.366 275 I HN 0.605 nan 8.210 nan 0.000 0.466 276 I N 6.993 127.497 120.570 -0.110 0.000 2.436 276 I HA 0.468 4.638 4.170 0.000 0.000 0.289 276 I C -0.537 175.550 176.117 -0.051 0.000 1.010 276 I CA -0.424 60.794 61.300 -0.137 0.000 1.098 276 I CB 2.055 39.864 38.000 -0.318 0.000 1.266 276 I HN 0.352 nan 8.210 nan 0.000 0.434 277 I N 5.497 126.136 120.570 0.114 0.000 2.447 277 I HA 0.257 4.427 4.170 0.000 0.000 0.287 277 I C -0.157 176.187 176.117 0.379 0.000 1.023 277 I CA -0.605 60.823 61.300 0.214 0.000 1.083 277 I CB 1.791 39.931 38.000 0.233 0.000 1.245 277 I HN 0.457 nan 8.210 nan 0.000 0.434 278 N N 8.813 127.726 118.700 0.355 0.000 2.406 278 N HA 0.162 4.902 4.740 0.000 0.000 0.265 278 N C -1.571 174.007 175.510 0.113 0.000 1.203 278 N CA -1.978 51.191 53.050 0.197 0.000 0.945 278 N CB 1.007 39.575 38.487 0.136 0.000 1.165 278 N HN 0.322 nan 8.380 nan 0.000 0.485 279 P HA -0.092 nan 4.420 nan 0.000 0.223 279 P C 0.256 177.699 177.300 0.239 0.000 1.151 279 P CA 1.045 64.314 63.100 0.280 0.000 0.787 279 P CB 0.399 32.181 31.700 0.136 0.000 0.788 280 E N -0.151 120.082 120.200 0.055 0.000 2.409 280 E HA -0.037 4.313 4.350 0.000 0.000 0.198 280 E C 1.968 178.567 176.600 -0.002 0.000 1.024 280 E CA 0.331 56.746 56.400 0.027 0.000 0.861 280 E CB -0.457 29.223 29.700 -0.033 0.000 0.788 280 E HN 0.333 nan 8.360 nan 0.000 0.521 281 L N 0.216 121.384 121.223 -0.092 0.000 2.201 281 L HA -0.064 4.276 4.340 0.000 0.000 0.212 281 L C 0.666 177.378 176.870 -0.263 0.000 1.105 281 L CA 0.378 55.080 54.840 -0.230 0.000 0.775 281 L CB -0.189 41.638 42.059 -0.387 0.000 0.913 281 L HN 0.028 nan 8.230 nan 0.000 0.440 282 F N -0.140 119.829 119.950 0.032 0.000 2.410 282 F HA 0.288 4.815 4.527 -0.000 0.000 0.334 282 F C 1.315 177.129 175.800 0.023 0.000 1.134 282 F CA -0.603 57.416 58.000 0.031 0.000 1.227 282 F CB 0.297 39.321 39.000 0.041 0.000 1.194 282 F HN -0.234 nan 8.300 nan 0.000 0.571 283 G N 0.982 109.911 108.800 0.215 0.000 2.807 283 G HA2 0.488 4.448 3.960 0.000 0.000 0.316 283 G HA3 0.488 4.448 3.960 0.000 0.000 0.316 283 G C -0.491 174.475 174.900 0.110 0.000 0.900 283 G CA -0.244 44.926 45.100 0.118 0.000 1.499 283 G HN 0.861 nan 8.290 nan 0.000 0.484 284 A N 4.293 127.177 122.820 0.107 0.000 3.370 284 A HA 0.602 4.922 4.320 0.000 0.000 0.295 284 A C -0.989 176.631 177.584 0.060 0.000 1.030 284 A CA -0.824 51.259 52.037 0.077 0.000 0.883 284 A CB 1.070 20.125 19.000 0.091 0.000 1.191 284 A HN 0.398 nan 8.150 nan 0.000 0.507 285 P HA -0.074 nan 4.420 nan 0.000 0.222 285 P C -0.097 177.220 177.300 0.028 0.000 1.147 285 P CA 1.127 64.247 63.100 0.033 0.000 0.790 285 P CB 0.327 32.041 31.700 0.024 0.000 0.780 286 D N -1.353 119.060 120.400 0.023 0.000 2.424 286 D HA 0.020 4.660 4.640 0.000 0.000 0.220 286 D C 1.536 177.848 176.300 0.020 0.000 1.150 286 D CA -0.193 53.817 54.000 0.016 0.000 0.831 286 D CB -0.669 40.133 40.800 0.004 0.000 0.981 286 D HN 0.112 nan 8.370 nan 0.000 0.500 287 C N 1.159 120.481 119.300 0.036 0.000 2.393 287 C HA -0.205 4.255 4.460 0.000 0.000 0.276 287 C C 2.396 177.426 174.990 0.067 0.000 1.215 287 C CA 1.085 60.132 59.018 0.049 0.000 1.743 287 C CB -0.729 27.074 27.740 0.105 0.000 2.044 287 C HN 0.304 nan 8.230 nan 0.000 0.464 288 N N 1.149 119.898 118.700 0.082 0.000 2.036 288 N HA -0.108 4.632 4.740 0.000 0.000 0.195 288 N C 1.950 177.492 175.510 0.053 0.000 1.037 288 N CA 2.122 55.219 53.050 0.080 0.000 0.855 288 N CB -0.864 37.654 38.487 0.053 0.000 1.033 288 N HN 0.677 nan 8.380 nan 0.000 0.423 289 A N 1.015 123.856 122.820 0.035 0.000 1.933 289 A HA -0.134 4.186 4.320 0.000 0.000 0.218 289 A C 2.121 179.721 177.584 0.027 0.000 1.175 289 A CA 1.155 53.208 52.037 0.026 0.000 0.628 289 A CB -0.348 18.661 19.000 0.016 0.000 0.814 289 A HN 0.200 nan 8.150 nan 0.000 0.444 290 Q N -0.534 119.276 119.800 0.016 0.000 2.119 290 Q HA -0.101 4.239 4.340 0.000 0.000 0.201 290 Q C 2.190 178.212 176.000 0.037 0.000 0.972 290 Q CA 1.921 57.727 55.803 0.005 0.000 0.847 290 Q CB -0.918 27.801 28.738 -0.033 0.000 0.903 290 Q HN 0.670 nan 8.270 nan 0.000 0.433 291 T N 1.238 115.810 114.554 0.029 0.000 2.708 291 T HA -0.165 4.185 4.350 0.000 0.000 0.266 291 T C 1.780 176.547 174.700 0.112 0.000 1.037 291 T CA 1.648 63.779 62.100 0.053 0.000 1.146 291 T CB -0.110 68.777 68.868 0.032 0.000 0.865 291 T HN 0.233 nan 8.240 nan 0.000 0.435 292 E N 1.496 121.742 120.200 0.076 0.000 2.072 292 E HA 0.015 4.365 4.350 0.000 0.000 0.191 292 E C 2.209 178.855 176.600 0.076 0.000 0.985 292 E CA 1.297 57.733 56.400 0.061 0.000 0.801 292 E CB -0.599 29.123 29.700 0.037 0.000 0.750 292 E HN 0.414 nan 8.360 nan 0.000 0.452 293 A N -0.056 122.814 122.820 0.084 0.000 1.902 293 A HA -0.148 4.172 4.320 0.000 0.000 0.217 293 A C 2.202 179.880 177.584 0.157 0.000 1.181 293 A CA 1.491 53.583 52.037 0.092 0.000 0.623 293 A CB -0.973 18.057 19.000 0.050 0.000 0.818 293 A HN 0.460 nan 8.150 nan 0.000 0.443 294 F N 1.005 120.979 119.950 0.040 0.000 2.146 294 F HA -0.009 4.518 4.527 -0.000 0.000 0.298 294 F C 2.491 178.387 175.800 0.160 0.000 1.096 294 F CA 0.982 59.041 58.000 0.099 0.000 1.275 294 F CB -0.550 38.469 39.000 0.033 0.000 1.008 294 F HN 0.243 nan 8.300 nan 0.000 0.480 295 A N 0.073 122.893 122.820 -0.001 0.000 1.908 295 A HA -0.217 4.103 4.320 0.000 0.000 0.218 295 A C 2.155 179.677 177.584 -0.103 0.000 1.181 295 A CA 2.022 54.004 52.037 -0.092 0.000 0.627 295 A CB -0.861 18.148 19.000 0.015 0.000 0.818 295 A HN 0.568 nan 8.150 nan 0.000 0.445 296 E N -1.341 118.851 120.200 -0.014 0.000 2.072 296 E HA -0.154 4.196 4.350 0.000 0.000 0.190 296 E C 1.878 178.491 176.600 0.021 0.000 0.982 296 E CA 0.841 57.246 56.400 0.010 0.000 0.803 296 E CB -0.291 29.440 29.700 0.051 0.000 0.755 296 E HN 0.892 nan 8.360 nan 0.000 0.453 297 W N 1.316 122.525 121.300 -0.152 0.000 2.358 297 W HA -0.173 4.487 4.660 0.000 0.000 0.303 297 W C 1.900 178.295 176.519 -0.208 0.000 1.208 297 W CA 0.973 58.233 57.345 -0.141 0.000 1.274 297 W CB -0.442 28.964 29.460 -0.090 0.000 1.138 297 W HN -0.041 nan 8.180 nan 0.000 0.515 298 V N 2.281 121.963 119.914 -0.386 0.000 2.427 298 V HA -0.255 3.865 4.120 0.000 0.000 0.248 298 V C 2.366 178.256 176.094 -0.340 0.000 1.051 298 V CA 2.152 64.154 62.300 -0.497 0.000 1.048 298 V CB -0.439 30.972 31.823 -0.686 0.000 0.666 298 V HN 0.095 nan 8.190 nan 0.000 0.456 299 K N 0.019 120.267 120.400 -0.254 0.000 2.365 299 K HA 0.061 4.381 4.320 0.000 0.000 0.199 299 K C 1.901 178.408 176.600 -0.155 0.000 1.045 299 K CA 0.995 57.160 56.287 -0.203 0.000 0.962 299 K CB -0.200 32.213 32.500 -0.145 0.000 0.759 299 K HN 0.531 nan 8.250 nan 0.000 0.469 300 A N 1.098 123.816 122.820 -0.171 0.000 2.208 300 A HA -0.001 4.319 4.320 0.000 0.000 0.209 300 A C 0.992 178.495 177.584 -0.135 0.000 1.161 300 A CA 0.084 52.050 52.037 -0.118 0.000 0.782 300 A CB 0.000 18.912 19.000 -0.147 0.000 0.816 300 A HN 0.145 nan 8.150 nan 0.000 0.477 301 S N 1.356 116.942 115.700 -0.189 0.000 2.546 301 S HA 0.266 4.736 4.470 0.000 0.000 0.290 301 S C -2.547 172.079 174.600 0.044 0.000 1.290 301 S CA -1.179 56.936 58.200 -0.142 0.000 1.069 301 S CB 0.069 63.175 63.200 -0.157 0.000 0.846 301 S HN 0.200 nan 8.310 nan 0.000 0.495 302 P HA 0.121 nan 4.420 nan 0.000 0.264 302 P C -0.661 176.636 177.300 -0.005 0.000 1.183 302 P CA 0.489 63.547 63.100 -0.072 0.000 0.763 302 P CB 0.225 31.872 31.700 -0.088 0.000 0.807 303 H N -0.478 118.561 119.070 -0.053 0.000 3.017 303 H HA 0.392 4.948 4.556 -0.000 0.000 0.346 303 H C -1.128 174.183 175.328 -0.029 0.000 1.286 303 H CA -0.972 55.052 56.048 -0.040 0.000 1.120 303 H CB 0.645 30.382 29.762 -0.041 0.000 1.860 303 H HN 0.177 nan 8.280 nan 0.000 0.542 304 D N 1.231 121.666 120.400 0.057 0.000 2.414 304 D HA 0.008 4.648 4.640 0.000 0.000 0.242 304 D C 0.768 177.134 176.300 0.110 0.000 1.129 304 D CA -0.074 53.941 54.000 0.025 0.000 0.885 304 D CB 0.864 41.687 40.800 0.039 0.000 1.198 304 D HN 0.429 nan 8.370 nan 0.000 0.437 305 D N 0.732 121.155 120.400 0.039 0.000 2.158 305 D HA -0.177 4.463 4.640 0.000 0.000 0.197 305 D C 1.334 177.689 176.300 0.090 0.000 0.995 305 D CA 1.121 55.167 54.000 0.078 0.000 0.846 305 D CB 0.056 40.869 40.800 0.020 0.000 0.941 305 D HN 0.589 nan 8.370 nan 0.000 0.456 306 D N -0.017 120.420 120.400 0.062 0.000 2.349 306 D HA -0.073 4.567 4.640 0.000 0.000 0.215 306 D C 0.219 176.551 176.300 0.054 0.000 1.016 306 D CA 0.267 54.295 54.000 0.046 0.000 0.870 306 D CB 0.016 40.834 40.800 0.029 0.000 0.917 306 D HN 0.061 nan 8.370 nan 0.000 0.524 307 K N 1.683 122.129 120.400 0.077 0.000 2.877 307 K HA 0.283 4.603 4.320 0.000 0.000 0.176 307 K C -2.570 174.063 176.600 0.056 0.000 1.075 307 K CA -1.404 54.921 56.287 0.064 0.000 0.939 307 K CB 1.986 34.520 32.500 0.057 0.000 1.237 307 K HN 0.123 nan 8.250 nan 0.000 0.607 308 P HA 0.127 nan 4.420 nan 0.000 0.274 308 P C -0.091 177.091 177.300 -0.197 0.000 1.246 308 P CA -0.409 62.568 63.100 -0.205 0.000 0.795 308 P CB 0.903 32.505 31.700 -0.164 0.000 1.006 309 I N 0.746 121.117 120.570 -0.333 0.000 2.556 309 I HA 0.064 4.234 4.170 0.000 0.000 0.284 309 I C 0.692 176.752 176.117 -0.094 0.000 1.114 309 I CA 0.278 61.472 61.300 -0.178 0.000 1.418 309 I CB -0.131 37.746 38.000 -0.206 0.000 1.394 309 I HN 0.094 nan 8.210 nan 0.000 0.552 310 L N 6.398 127.611 121.223 -0.016 0.000 2.330 310 L HA 0.549 4.889 4.340 0.000 0.000 0.271 310 L C -0.323 176.596 176.870 0.082 0.000 1.013 310 L CA -0.957 53.912 54.840 0.048 0.000 0.816 310 L CB 1.309 43.422 42.059 0.091 0.000 1.287 310 L HN 0.387 nan 8.230 nan 0.000 0.435 311 L N 2.031 123.346 121.223 0.155 0.000 2.453 311 L HA 0.322 4.662 4.340 0.000 0.000 0.261 311 L C -2.022 174.981 176.870 0.221 0.000 1.179 311 L CA -1.851 53.113 54.840 0.207 0.000 0.813 311 L CB 0.254 42.496 42.059 0.305 0.000 1.110 311 L HN 0.301 nan 8.230 nan 0.000 0.466 312 P HA 0.023 nan 4.420 nan 0.000 0.264 312 P C 0.729 178.173 177.300 0.240 0.000 1.193 312 P CA 0.750 63.967 63.100 0.194 0.000 0.763 312 P CB 0.722 32.522 31.700 0.166 0.000 0.810 313 G N 2.690 111.606 108.800 0.195 0.000 2.241 313 G HA2 -0.312 3.648 3.960 0.000 0.000 0.244 313 G HA3 -0.312 3.648 3.960 0.000 0.000 0.244 313 G C 1.048 175.931 174.900 -0.028 0.000 0.998 313 G CA 0.431 45.628 45.100 0.161 0.000 0.621 313 G HN 0.547 nan 8.290 nan 0.000 0.519 314 E N -0.726 119.440 120.200 -0.057 0.000 2.107 314 E HA -0.033 4.317 4.350 0.000 0.000 0.191 314 E C 1.963 178.446 176.600 -0.195 0.000 0.982 314 E CA 1.014 57.174 56.400 -0.400 0.000 0.809 314 E CB -0.190 29.441 29.700 -0.115 0.000 0.756 314 E HN 0.666 nan 8.360 nan 0.000 0.459 315 W N 1.742 122.953 121.300 -0.148 0.000 2.318 315 W HA -0.253 4.407 4.660 -0.000 0.000 0.313 315 W C 1.828 178.270 176.519 -0.129 0.000 1.221 315 W CA 2.266 59.546 57.345 -0.108 0.000 1.266 315 W CB -0.010 29.422 29.460 -0.046 0.000 1.150 315 W HN 0.113 nan 8.180 nan 0.000 0.496 316 E N -0.472 119.804 120.200 0.127 0.000 2.106 316 E HA -0.185 4.165 4.350 0.000 0.000 0.192 316 E C 2.154 178.643 176.600 -0.185 0.000 0.984 316 E CA 1.839 58.236 56.400 -0.005 0.000 0.806 316 E CB -0.813 28.989 29.700 0.171 0.000 0.750 316 E HN 0.133 nan 8.360 nan 0.000 0.458 317 V N 1.795 121.560 119.914 -0.248 0.000 2.287 317 V HA -0.291 3.829 4.120 0.000 0.000 0.248 317 V C 1.694 177.615 176.094 -0.288 0.000 1.053 317 V CA 1.906 64.021 62.300 -0.308 0.000 1.027 317 V CB -0.524 30.941 31.823 -0.597 0.000 0.646 317 V HN 0.301 nan 8.190 nan 0.000 0.447 318 N N -0.005 118.492 118.700 -0.337 0.000 2.142 318 N HA -0.123 4.617 4.740 0.000 0.000 0.186 318 N C 1.910 177.216 175.510 -0.342 0.000 1.023 318 N CA 1.898 54.765 53.050 -0.305 0.000 0.852 318 N CB -0.713 37.592 38.487 -0.304 0.000 0.998 318 N HN 0.464 nan 8.380 nan 0.000 0.424 319 T N 0.943 115.202 114.554 -0.491 0.000 2.746 319 T HA -0.077 4.273 4.350 0.000 0.000 0.267 319 T C 1.999 176.528 174.700 -0.285 0.000 1.039 319 T CA 0.825 62.629 62.100 -0.494 0.000 1.142 319 T CB 0.016 68.412 68.868 -0.788 0.000 0.866 319 T HN 0.224 nan 8.240 nan 0.000 0.444 320 R N 0.661 121.025 120.500 -0.228 0.000 2.094 320 R HA -0.076 4.264 4.340 0.000 0.000 0.239 320 R C 2.739 178.970 176.300 -0.114 0.000 1.137 320 R CA 1.530 57.549 56.100 -0.135 0.000 0.943 320 R CB -0.186 30.050 30.300 -0.107 0.000 0.850 320 R HN 0.235 nan 8.270 nan 0.000 0.433 321 R N 0.332 120.756 120.500 -0.126 0.000 2.083 321 R HA -0.222 4.118 4.340 0.000 0.000 0.237 321 R C 2.111 178.353 176.300 -0.097 0.000 1.137 321 R CA 2.143 58.184 56.100 -0.098 0.000 0.951 321 R CB -0.187 30.054 30.300 -0.099 0.000 0.851 321 R HN 0.147 nan 8.270 nan 0.000 0.434 322 E N 0.367 120.491 120.200 -0.127 0.000 2.077 322 E HA -0.163 4.187 4.350 0.000 0.000 0.193 322 E C 1.915 178.458 176.600 -0.095 0.000 0.989 322 E CA 1.563 57.894 56.400 -0.116 0.000 0.800 322 E CB 0.038 29.648 29.700 -0.150 0.000 0.746 322 E HN 0.293 nan 8.360 nan 0.000 0.452 323 R N -0.418 120.023 120.500 -0.099 0.000 2.153 323 R HA 0.043 4.383 4.340 0.000 0.000 0.218 323 R C 2.388 178.663 176.300 -0.041 0.000 1.072 323 R CA 0.869 56.929 56.100 -0.066 0.000 0.990 323 R CB -0.045 30.217 30.300 -0.064 0.000 0.889 323 R HN 0.232 nan 8.270 nan 0.000 0.452 324 Q N 0.801 120.575 119.800 -0.044 0.000 2.124 324 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 324 Q C 1.832 177.815 176.000 -0.029 0.000 0.977 324 Q CA 1.410 57.196 55.803 -0.029 0.000 0.850 324 Q CB -0.017 28.703 28.738 -0.031 0.000 0.901 324 Q HN 0.292 nan 8.270 nan 0.000 0.429 325 K N -0.013 120.363 120.400 -0.040 0.000 2.067 325 K HA -0.065 4.255 4.320 0.000 0.000 0.203 325 K C 1.760 178.335 176.600 -0.042 0.000 1.048 325 K CA 0.660 56.924 56.287 -0.039 0.000 0.954 325 K CB 0.385 32.859 32.500 -0.044 0.000 0.737 325 K HN 0.014 nan 8.250 nan 0.000 0.444 326 Q N -0.115 119.654 119.800 -0.051 0.000 2.408 326 Q HA 0.164 4.504 4.340 0.000 0.000 0.205 326 Q C 0.466 176.433 176.000 -0.055 0.000 0.919 326 Q CA 0.743 56.511 55.803 -0.058 0.000 0.932 326 Q CB 1.047 29.744 28.738 -0.069 0.000 1.058 326 Q HN 0.504 nan 8.270 nan 0.000 0.517 327 G N 1.079 109.859 108.800 -0.034 0.000 2.699 327 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 327 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 327 G C -0.753 174.150 174.900 0.005 0.000 1.301 327 G CA -0.825 44.270 45.100 -0.009 0.000 0.816 327 G HN 0.147 nan 8.290 nan 0.000 0.595 328 I N 3.138 123.745 120.570 0.061 0.000 2.371 328 I HA 0.316 4.486 4.170 0.000 0.000 0.290 328 I C -1.548 174.644 176.117 0.125 0.000 1.028 328 I CA -1.829 59.519 61.300 0.081 0.000 1.345 328 I CB 1.667 39.727 38.000 0.101 0.000 1.407 328 I HN 0.306 nan 8.210 nan 0.000 0.501 329 P HA 0.341 nan 4.420 nan 0.000 0.285 329 P C -1.096 176.297 177.300 0.155 0.000 1.259 329 P CA -0.277 62.872 63.100 0.082 0.000 0.794 329 P CB 1.250 32.965 31.700 0.025 0.000 0.940 330 L N 3.103 124.465 121.223 0.232 0.000 2.385 330 L HA 0.356 4.696 4.340 0.000 0.000 0.273 330 L C 0.752 177.747 176.870 0.209 0.000 0.990 330 L CA -0.944 54.039 54.840 0.238 0.000 0.821 330 L CB 2.070 44.300 42.059 0.284 0.000 1.279 330 L HN 0.437 nan 8.230 nan 0.000 0.412 331 D N 2.421 122.918 120.400 0.160 0.000 2.362 331 D HA 0.079 4.719 4.640 0.000 0.000 0.242 331 D C 0.840 177.242 176.300 0.171 0.000 1.132 331 D CA -0.099 53.976 54.000 0.126 0.000 0.907 331 D CB 2.147 42.990 40.800 0.072 0.000 1.195 331 D HN 0.593 nan 8.370 nan 0.000 0.429 332 A N 2.811 125.713 122.820 0.136 0.000 1.908 332 A HA -0.103 4.217 4.320 0.000 0.000 0.218 332 A C 2.136 179.810 177.584 0.149 0.000 1.181 332 A CA 2.060 54.200 52.037 0.173 0.000 0.627 332 A CB -1.230 17.832 19.000 0.104 0.000 0.818 332 A HN 0.773 nan 8.150 nan 0.000 0.445 333 G N -1.255 107.570 108.800 0.041 0.000 2.402 333 G HA2 -0.155 3.805 3.960 0.000 0.000 0.216 333 G HA3 -0.155 3.805 3.960 0.000 0.000 0.216 333 G C 1.919 176.829 174.900 0.015 0.000 1.162 333 G CA 1.408 46.489 45.100 -0.032 0.000 0.777 333 G HN 0.550 nan 8.290 nan 0.000 0.539 334 S N -0.869 114.872 115.700 0.068 0.000 2.356 334 S HA -0.121 4.349 4.470 0.000 0.000 0.223 334 S C 1.899 176.606 174.600 0.178 0.000 1.032 334 S CA 1.402 59.670 58.200 0.113 0.000 1.005 334 S CB -0.489 62.795 63.200 0.140 0.000 0.867 334 S HN 0.596 nan 8.310 nan 0.000 0.449 335 W N 1.610 122.935 121.300 0.042 0.000 2.338 335 W HA -0.226 4.434 4.660 0.000 0.000 0.304 335 W C 2.220 178.765 176.519 0.043 0.000 1.212 335 W CA 1.894 59.265 57.345 0.044 0.000 1.264 335 W CB -0.492 29.033 29.460 0.108 0.000 1.142 335 W HN 0.440 nan 8.180 nan 0.000 0.512 336 Q N 1.096 120.884 119.800 -0.019 0.000 2.084 336 Q HA -0.151 4.189 4.340 0.000 0.000 0.202 336 Q C 2.272 178.188 176.000 -0.140 0.000 0.978 336 Q CA 2.896 58.626 55.803 -0.122 0.000 0.844 336 Q CB -0.906 27.817 28.738 -0.024 0.000 0.898 336 Q HN 0.203 nan 8.270 nan 0.000 0.426 337 A N -0.021 122.754 122.820 -0.076 0.000 1.902 337 A HA -0.133 4.187 4.320 0.000 0.000 0.217 337 A C 2.141 179.667 177.584 -0.096 0.000 1.181 337 A CA 1.474 53.470 52.037 -0.068 0.000 0.623 337 A CB -0.714 18.271 19.000 -0.023 0.000 0.818 337 A HN 0.472 nan 8.150 nan 0.000 0.443 338 I N -0.646 119.871 120.570 -0.090 0.000 2.179 338 I HA -0.326 3.844 4.170 0.000 0.000 0.242 338 I C 2.470 178.532 176.117 -0.093 0.000 1.088 338 I CA 1.217 62.511 61.300 -0.010 0.000 1.357 338 I CB -0.401 37.607 38.000 0.013 0.000 1.051 338 I HN 0.379 nan 8.210 nan 0.000 0.409 339 C N 0.361 119.434 119.300 -0.380 0.000 2.440 339 C HA -0.145 4.315 4.460 0.000 0.000 0.278 339 C C 2.448 177.367 174.990 -0.119 0.000 1.295 339 C CA 0.585 59.420 59.018 -0.306 0.000 1.738 339 C CB -0.990 26.466 27.740 -0.472 0.000 1.987 339 C HN 0.518 nan 8.230 nan 0.000 0.492 340 D N 1.024 121.353 120.400 -0.118 0.000 2.117 340 D HA -0.077 4.563 4.640 0.000 0.000 0.197 340 D C 2.324 178.585 176.300 -0.066 0.000 0.987 340 D CA 1.678 55.634 54.000 -0.074 0.000 0.829 340 D CB -0.484 40.273 40.800 -0.071 0.000 0.961 340 D HN 0.486 nan 8.370 nan 0.000 0.460 341 A N 1.138 123.890 122.820 -0.113 0.000 1.933 341 A HA -0.073 4.247 4.320 0.000 0.000 0.218 341 A C 2.320 179.883 177.584 -0.036 0.000 1.175 341 A CA 2.147 54.046 52.037 -0.230 0.000 0.628 341 A CB -0.602 17.979 19.000 -0.697 0.000 0.814 341 A HN 0.239 nan 8.150 nan 0.000 0.444 342 A N -0.056 122.873 122.820 0.181 0.000 1.902 342 A HA -0.168 4.152 4.320 0.000 0.000 0.217 342 A C 2.239 179.861 177.584 0.064 0.000 1.181 342 A CA 1.510 53.649 52.037 0.170 0.000 0.623 342 A CB -0.451 18.612 19.000 0.105 0.000 0.818 342 A HN 0.567 nan 8.150 nan 0.000 0.443 343 R N -0.811 119.710 120.500 0.034 0.000 2.092 343 R HA -0.147 4.193 4.340 0.000 0.000 0.231 343 R C 2.492 178.804 176.300 0.019 0.000 1.119 343 R CA 1.383 57.496 56.100 0.022 0.000 0.970 343 R CB -0.342 29.963 30.300 0.008 0.000 0.864 343 R HN 0.781 nan 8.270 nan 0.000 0.440 344 Q N 1.488 121.293 119.800 0.009 0.000 2.124 344 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 344 Q C 1.777 177.803 176.000 0.044 0.000 0.977 344 Q CA 1.474 57.287 55.803 0.016 0.000 0.850 344 Q CB -0.000 28.733 28.738 -0.008 0.000 0.901 344 Q HN 0.544 nan 8.270 nan 0.000 0.429 345 I N -3.089 117.502 120.570 0.034 0.000 3.810 345 I HA 0.418 4.588 4.170 0.000 0.000 0.322 345 I C 0.676 176.798 176.117 0.010 0.000 1.288 345 I CA 0.220 61.532 61.300 0.020 0.000 1.143 345 I CB -0.056 37.926 38.000 -0.030 0.000 1.012 345 I HN 0.187 nan 8.210 nan 0.000 0.423 349 E N 0.817 121.044 120.200 0.045 0.000 2.097 349 E HA -0.229 4.121 4.350 0.000 0.000 0.196 349 E C 1.199 177.831 176.600 0.052 0.000 1.000 349 E CA 2.118 58.546 56.400 0.046 0.000 0.804 349 E CB 0.120 29.838 29.700 0.031 0.000 0.740 349 E HN 0.586 nan 8.360 nan 0.000 0.454 350 E N -1.147 119.077 120.200 0.040 0.000 2.150 350 E HA -0.121 4.229 4.350 0.000 0.000 0.193 350 E C 1.925 178.546 176.600 0.034 0.000 0.985 350 E CA 1.440 57.858 56.400 0.030 0.000 0.814 350 E CB -0.014 29.695 29.700 0.015 0.000 0.752 350 E HN 0.260 nan 8.360 nan 0.000 0.466 351 T N 1.333 115.923 114.554 0.060 0.000 2.812 351 T HA -0.120 4.230 4.350 0.000 0.000 0.264 351 T C 1.793 176.620 174.700 0.212 0.000 1.042 351 T CA 0.685 62.838 62.100 0.088 0.000 1.140 351 T CB -0.165 68.782 68.868 0.132 0.000 0.870 351 T HN 0.050 nan 8.240 nan 0.000 0.445 352 L N 1.251 122.613 121.223 0.231 0.000 2.017 352 L HA -0.060 4.280 4.340 0.000 0.000 0.208 352 L C 2.411 179.409 176.870 0.213 0.000 1.073 352 L CA 1.747 56.763 54.840 0.293 0.000 0.745 352 L CB -0.759 41.408 42.059 0.181 0.000 0.894 352 L HN 0.047 nan 8.230 nan 0.000 0.432 353 Q N 0.034 119.906 119.800 0.120 0.000 2.061 353 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 353 Q C 2.368 178.406 176.000 0.063 0.000 0.984 353 Q CA 1.883 57.734 55.803 0.081 0.000 0.846 353 Q CB -0.953 27.814 28.738 0.047 0.000 0.902 353 Q HN 0.665 nan 8.270 nan 0.000 0.421 354 A N 0.131 122.961 122.820 0.017 0.000 1.903 354 A HA -0.211 4.109 4.320 0.000 0.000 0.219 354 A C 2.078 179.623 177.584 -0.065 0.000 1.191 354 A CA 1.643 53.638 52.037 -0.070 0.000 0.638 354 A CB -1.083 17.812 19.000 -0.176 0.000 0.823 354 A HN 0.356 nan 8.150 nan 0.000 0.451 355 F N -0.510 119.482 119.950 0.071 0.000 2.134 355 F HA -0.250 4.277 4.527 -0.000 0.000 0.299 355 F C 2.759 178.557 175.800 -0.003 0.000 1.097 355 F CA 1.261 59.296 58.000 0.058 0.000 1.264 355 F CB -0.491 38.590 39.000 0.135 0.000 1.001 355 F HN 0.266 nan 8.300 nan 0.000 0.479 356 C N -0.227 119.192 119.300 0.198 0.000 2.425 356 C HA -0.195 4.265 4.460 0.000 0.000 0.277 356 C C 2.697 177.743 174.990 0.094 0.000 1.280 356 C CA 0.991 60.112 59.018 0.172 0.000 1.744 356 C CB -1.170 26.683 27.740 0.188 0.000 1.989 356 C HN 0.510 nan 8.230 nan 0.000 0.491 357 Q N -0.103 119.735 119.800 0.063 0.000 2.079 357 Q HA -0.235 4.105 4.340 0.000 0.000 0.200 357 Q C 2.281 178.293 176.000 0.020 0.000 0.974 357 Q CA 1.246 57.062 55.803 0.022 0.000 0.840 357 Q CB -0.336 28.407 28.738 0.008 0.000 0.898 357 Q HN 0.715 nan 8.270 nan 0.000 0.430 358 Q N 0.709 120.534 119.800 0.041 0.000 2.170 358 Q HA -0.140 4.200 4.340 0.000 0.000 0.203 358 Q C 1.946 177.989 176.000 0.072 0.000 0.976 358 Q CA 0.875 56.710 55.803 0.053 0.000 0.858 358 Q CB 0.094 28.875 28.738 0.071 0.000 0.907 358 Q HN 0.386 nan 8.270 nan 0.000 0.433 359 L N -0.324 120.956 121.223 0.094 0.000 2.240 359 L HA -0.031 4.309 4.340 0.000 0.000 0.211 359 L C 2.401 179.254 176.870 -0.028 0.000 1.106 359 L CA 0.676 55.576 54.840 0.100 0.000 0.793 359 L CB -0.331 41.836 42.059 0.181 0.000 0.927 359 L HN 0.227 nan 8.230 nan 0.000 0.446 360 A N -0.234 122.545 122.820 -0.069 0.000 1.968 360 A HA -0.062 4.258 4.320 0.000 0.000 0.217 360 A C 1.644 179.179 177.584 -0.082 0.000 1.169 360 A CA 1.076 53.017 52.037 -0.161 0.000 0.638 360 A CB -0.421 18.491 19.000 -0.146 0.000 0.812 360 A HN 0.464 nan 8.150 nan 0.000 0.446 361 S N 0.000 115.678 115.700 -0.037 0.000 2.498 361 S HA 0.000 4.470 4.470 0.000 0.000 0.327 361 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 361 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517