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 3kv3_1_P DATA FIRST_RESID 1 DATA SEQUENCE MAVKVAINGF GRIGRLAFRR IQEVEGLEVV AVNDLTDDDM LAHLLKYDTM DATA SEQUENCE QGRFTGEVEV VDGGFRVNGK EVKSFSEPDA SKLPWKDLNI DVVLECTGFY DATA SEQUENCE TDKDKAQAHI EAGAKKVLIS APATGDLKTI VFNTNHQELD GSETVVSGAS DATA SEQUENCE STTNSLAPVA KVLNDDFGLV EGLMTTIHAY TGDQNTQDAP HRKGDKRRAR DATA SEQUENCE AAAENIIPNS TGAAKAIGKV IPEIDGKLDG GAQRVPVATG SLTELTVVLE DATA SEQUENCE KQDVTVEQVN EAMKNASNES FGYTEDEIVS SDVVGMTYGS LFDATQTRVM DATA SEQUENCE SVGDRQLVKV AAWYDNEMSY TAQLVRTLAY LAEL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.018 0.000 1.302 2 A N 2.344 125.148 122.820 -0.027 0.000 2.632 2 A HA 0.253 4.576 4.320 0.005 0.000 0.231 2 A C 0.244 177.804 177.584 -0.040 0.000 1.027 2 A CA 0.246 52.263 52.037 -0.035 0.000 0.759 2 A CB -0.437 18.542 19.000 -0.036 0.000 0.939 2 A HN 0.420 nan 8.150 nan 0.000 0.505 3 V N 4.201 124.087 119.914 -0.047 0.000 2.485 3 V HA 0.022 4.145 4.120 0.005 0.000 0.287 3 V C 0.799 176.855 176.094 -0.063 0.000 1.022 3 V CA 0.452 62.720 62.300 -0.054 0.000 1.067 3 V CB 0.303 32.091 31.823 -0.058 0.000 0.967 3 V HN 0.799 nan 8.190 nan 0.000 0.479 4 K N 4.415 124.775 120.400 -0.067 0.000 2.316 4 K HA 0.451 4.773 4.320 0.005 0.000 0.289 4 K C -0.711 175.817 176.600 -0.120 0.000 1.070 4 K CA -0.274 55.965 56.287 -0.080 0.000 0.928 4 K CB 1.178 33.636 32.500 -0.069 0.000 1.039 4 K HN 0.466 nan 8.250 nan 0.000 0.480 5 V N 2.400 122.243 119.914 -0.119 0.000 2.513 5 V HA 0.518 4.640 4.120 0.005 0.000 0.299 5 V C -0.194 175.788 176.094 -0.187 0.000 1.035 5 V CA -0.914 61.296 62.300 -0.150 0.000 0.889 5 V CB 1.594 33.359 31.823 -0.097 0.000 0.988 5 V HN 0.861 nan 8.190 nan 0.000 0.440 6 A N 5.530 128.149 122.820 -0.334 0.000 2.330 6 A HA 0.858 5.181 4.320 0.005 0.000 0.327 6 A C -0.689 176.771 177.584 -0.207 0.000 1.155 6 A CA -0.558 51.248 52.037 -0.386 0.000 0.803 6 A CB 0.665 19.026 19.000 -1.064 0.000 1.208 6 A HN 0.774 nan 8.150 nan 0.000 0.477 7 I N 2.325 122.901 120.570 0.009 0.000 2.312 7 I HA 0.173 4.346 4.170 0.005 0.000 0.290 7 I C -0.147 176.092 176.117 0.203 0.000 1.008 7 I CA -0.444 60.934 61.300 0.130 0.000 1.226 7 I CB 1.386 39.567 38.000 0.301 0.000 1.371 7 I HN 0.647 nan 8.210 nan 0.000 0.468 8 N N 5.099 123.900 118.700 0.167 0.000 2.462 8 N HA 0.521 5.264 4.740 0.005 0.000 0.242 8 N C -0.155 175.519 175.510 0.273 0.000 1.010 8 N CA 0.265 53.473 53.050 0.263 0.000 0.939 8 N CB 0.962 39.600 38.487 0.253 0.000 1.127 8 N HN 0.829 nan 8.380 nan 0.000 0.509 9 G N 3.056 112.040 108.800 0.308 0.000 2.860 9 G HA2 -0.207 3.756 3.960 0.005 0.000 0.547 9 G HA3 -0.207 3.756 3.960 0.005 0.000 0.547 9 G C -0.586 174.514 174.900 0.334 0.000 1.103 9 G CA -0.807 44.474 45.100 0.302 0.000 1.126 9 G HN 0.500 nan 8.290 nan 0.000 0.490 10 F N 3.455 123.488 119.950 0.138 0.000 2.833 10 F HA 0.499 5.029 4.527 0.005 0.000 0.327 10 F C 1.253 177.102 175.800 0.081 0.000 1.184 10 F CA 0.090 58.151 58.000 0.103 0.000 1.328 10 F CB -0.175 38.876 39.000 0.085 0.000 1.440 10 F HN 0.592 nan 8.300 nan 0.000 0.569 11 G N 0.943 109.773 108.800 0.050 0.000 2.630 11 G HA2 0.148 4.111 3.960 0.005 0.000 0.223 11 G HA3 0.148 4.111 3.960 0.005 0.000 0.223 11 G C 1.107 175.966 174.900 -0.069 0.000 1.434 11 G CA -0.411 44.696 45.100 0.011 0.000 1.057 11 G HN 0.131 nan 8.290 nan 0.000 0.570 12 R N -0.705 119.788 120.500 -0.011 0.000 2.082 12 R HA -0.080 4.263 4.340 0.005 0.000 0.234 12 R C 2.437 178.730 176.300 -0.011 0.000 1.136 12 R CA 0.991 57.079 56.100 -0.020 0.000 0.935 12 R CB -0.982 29.326 30.300 0.014 0.000 0.842 12 R HN 0.399 nan 8.270 nan 0.000 0.430 13 I N 0.195 120.791 120.570 0.043 0.000 2.252 13 I HA -0.108 4.065 4.170 0.005 0.000 0.245 13 I C 2.469 178.624 176.117 0.063 0.000 1.102 13 I CA 1.465 62.822 61.300 0.095 0.000 1.385 13 I CB -1.875 36.225 38.000 0.166 0.000 1.064 13 I HN 0.232 nan 8.210 nan 0.000 0.414 14 G N 1.168 109.989 108.800 0.036 0.000 2.446 14 G HA2 -0.237 3.726 3.960 0.005 0.000 0.217 14 G HA3 -0.237 3.726 3.960 0.005 0.000 0.217 14 G C 1.880 176.697 174.900 -0.138 0.000 1.168 14 G CA 0.396 45.517 45.100 0.036 0.000 0.771 14 G HN 0.331 nan 8.290 nan 0.000 0.551 15 R N -0.148 120.078 120.500 -0.457 0.000 2.090 15 R HA 0.144 4.487 4.340 0.005 0.000 0.228 15 R C 2.620 178.825 176.300 -0.158 0.000 1.110 15 R CA 0.702 56.400 56.100 -0.670 0.000 0.973 15 R CB -0.475 29.344 30.300 -0.802 0.000 0.869 15 R HN 0.325 nan 8.270 nan 0.000 0.440 16 L N 0.361 121.541 121.223 -0.072 0.000 2.093 16 L HA -0.080 4.263 4.340 0.005 0.000 0.208 16 L C 2.702 179.608 176.870 0.061 0.000 1.085 16 L CA 0.995 55.847 54.840 0.020 0.000 0.755 16 L CB -0.652 41.422 42.059 0.026 0.000 0.904 16 L HN 0.220 nan 8.230 nan 0.000 0.435 17 A N 0.206 123.066 122.820 0.067 0.000 1.902 17 A HA -0.271 4.052 4.320 0.005 0.000 0.217 17 A C 2.178 179.823 177.584 0.103 0.000 1.181 17 A CA 1.442 53.521 52.037 0.071 0.000 0.623 17 A CB -0.842 18.206 19.000 0.080 0.000 0.818 17 A HN 0.363 nan 8.150 nan 0.000 0.443 18 F N 0.748 120.725 119.950 0.046 0.000 2.065 18 F HA -0.273 4.256 4.527 0.004 0.000 0.298 18 F C 2.504 178.354 175.800 0.083 0.000 1.112 18 F CA 2.325 60.386 58.000 0.102 0.000 1.212 18 F CB -0.254 38.872 39.000 0.209 0.000 0.975 18 F HN 0.135 nan 8.300 nan 0.000 0.476 19 R N -0.329 120.331 120.500 0.267 0.000 2.096 19 R HA -0.202 4.141 4.340 0.005 0.000 0.240 19 R C 2.341 178.696 176.300 0.092 0.000 1.139 19 R CA 1.553 57.803 56.100 0.251 0.000 0.952 19 R CB -0.468 29.985 30.300 0.256 0.000 0.854 19 R HN 0.172 nan 8.270 nan 0.000 0.436 20 R N 0.820 121.340 120.500 0.033 0.000 2.096 20 R HA -0.054 4.288 4.340 0.005 0.000 0.235 20 R C 2.197 178.458 176.300 -0.064 0.000 1.127 20 R CA 1.262 57.349 56.100 -0.021 0.000 0.968 20 R CB -0.588 29.691 30.300 -0.036 0.000 0.861 20 R HN 0.311 nan 8.270 nan 0.000 0.440 21 I N 1.243 121.751 120.570 -0.102 0.000 2.394 21 I HA -0.258 3.915 4.170 0.005 0.000 0.251 21 I C 2.100 178.118 176.117 -0.164 0.000 1.136 21 I CA 0.913 62.124 61.300 -0.148 0.000 1.425 21 I CB -0.176 37.713 38.000 -0.185 0.000 1.079 21 I HN 0.051 nan 8.210 nan 0.000 0.425 22 Q N 0.756 120.451 119.800 -0.174 0.000 2.234 22 Q HA -0.220 4.123 4.340 0.005 0.000 0.206 22 Q C 1.332 177.294 176.000 -0.062 0.000 0.980 22 Q CA 1.402 57.144 55.803 -0.102 0.000 0.869 22 Q CB -0.404 28.343 28.738 0.014 0.000 0.912 22 Q HN 0.599 nan 8.270 nan 0.000 0.436 23 E N -0.195 119.970 120.200 -0.059 0.000 2.419 23 E HA 0.144 4.497 4.350 0.005 0.000 0.190 23 E C -0.730 175.833 176.600 -0.062 0.000 1.040 23 E CA -0.133 56.234 56.400 -0.054 0.000 0.900 23 E CB 0.810 30.480 29.700 -0.050 0.000 1.054 23 E HN -0.110 nan 8.360 nan 0.000 0.462 24 V N 1.713 121.584 119.914 -0.071 0.000 2.498 24 V HA 0.077 4.200 4.120 0.005 0.000 0.283 24 V C -0.132 175.922 176.094 -0.067 0.000 1.015 24 V CA -0.865 61.391 62.300 -0.072 0.000 0.867 24 V CB 1.582 33.352 31.823 -0.088 0.000 1.025 24 V HN 0.156 nan 8.190 nan 0.000 0.441 25 E N 2.613 122.781 120.200 -0.053 0.000 2.418 25 E HA 0.367 4.719 4.350 0.005 0.000 0.261 25 E C 1.303 177.875 176.600 -0.046 0.000 1.070 25 E CA 1.201 57.574 56.400 -0.046 0.000 0.931 25 E CB 1.056 30.735 29.700 -0.035 0.000 0.954 25 E HN 1.044 nan 8.360 nan 0.000 0.439 26 G N 2.978 111.752 108.800 -0.044 0.000 2.217 26 G HA2 -0.241 3.722 3.960 0.005 0.000 0.246 26 G HA3 -0.241 3.722 3.960 0.005 0.000 0.246 26 G C -0.004 174.865 174.900 -0.052 0.000 0.990 26 G CA 0.292 45.366 45.100 -0.043 0.000 0.627 26 G HN 0.417 nan 8.290 nan 0.000 0.522 27 L N 0.205 121.391 121.223 -0.062 0.000 2.362 27 L HA 0.827 5.170 4.340 0.005 0.000 0.271 27 L C -0.217 176.604 176.870 -0.082 0.000 1.002 27 L CA -0.779 54.017 54.840 -0.073 0.000 0.818 27 L CB 2.233 44.242 42.059 -0.084 0.000 1.298 27 L HN 0.197 nan 8.230 nan 0.000 0.420 28 E N 1.714 121.865 120.200 -0.080 0.000 2.291 28 E HA 0.350 4.703 4.350 0.005 0.000 0.276 28 E C -1.655 174.902 176.600 -0.072 0.000 0.896 28 E CA -0.601 55.750 56.400 -0.080 0.000 0.774 28 E CB 2.799 32.466 29.700 -0.055 0.000 1.227 28 E HN 0.275 nan 8.360 nan 0.000 0.413 29 V N 5.135 125.005 119.914 -0.074 0.000 2.408 29 V HA 0.058 4.180 4.120 0.005 0.000 0.267 29 V C 1.174 177.288 176.094 0.033 0.000 1.047 29 V CA -0.004 62.302 62.300 0.010 0.000 0.937 29 V CB 0.877 32.784 31.823 0.140 0.000 0.999 29 V HN 0.665 nan 8.190 nan 0.000 0.472 30 V N 2.111 122.024 119.914 -0.002 0.000 3.661 30 V HA 0.742 4.865 4.120 0.005 0.000 0.271 30 V C 0.613 176.712 176.094 0.008 0.000 1.315 30 V CA 0.770 63.069 62.300 -0.003 0.000 1.072 30 V CB 0.223 32.043 31.823 -0.005 0.000 0.830 30 V HN 0.852 nan 8.190 nan 0.000 0.443 31 A N -0.682 122.155 122.820 0.028 0.000 2.587 31 A HA 0.866 5.189 4.320 0.005 0.000 0.293 31 A C -1.320 176.325 177.584 0.101 0.000 1.087 31 A CA -0.463 51.644 52.037 0.117 0.000 0.692 31 A CB 2.357 21.587 19.000 0.384 0.000 1.291 31 A HN 0.530 nan 8.150 nan 0.000 0.407 32 V N 1.191 121.182 119.914 0.128 0.000 2.851 32 V HA 0.576 4.699 4.120 0.005 0.000 0.307 32 V C -1.073 175.160 176.094 0.232 0.000 1.129 32 V CA -0.577 61.769 62.300 0.076 0.000 0.932 32 V CB 2.347 33.988 31.823 -0.303 0.000 1.024 32 V HN 1.041 nan 8.190 nan 0.000 0.426 33 N N 3.104 121.987 118.700 0.305 0.000 2.295 33 N HA 0.603 5.345 4.740 0.005 0.000 0.293 33 N C -1.232 174.428 175.510 0.250 0.000 1.040 33 N CA -0.401 52.838 53.050 0.315 0.000 0.840 33 N CB 2.243 40.956 38.487 0.375 0.000 1.468 33 N HN 0.814 nan 8.380 nan 0.000 0.478 34 D N 1.925 122.442 120.400 0.196 0.000 3.158 34 D HA 0.340 4.983 4.640 0.005 0.000 0.314 34 D C -0.676 175.700 176.300 0.126 0.000 1.308 34 D CA -0.296 53.814 54.000 0.183 0.000 1.001 34 D CB 0.949 41.874 40.800 0.207 0.000 1.389 34 D HN 0.459 nan 8.370 nan 0.000 0.595 35 L N 1.010 122.296 121.223 0.104 0.000 3.141 35 L HA 0.304 4.647 4.340 0.005 0.000 0.267 35 L C 0.460 177.364 176.870 0.057 0.000 1.281 35 L CA 0.022 54.900 54.840 0.063 0.000 1.037 35 L CB 1.056 43.138 42.059 0.038 0.000 1.407 35 L HN 0.165 nan 8.230 nan 0.000 0.566 36 T N -1.378 113.216 114.554 0.067 0.000 2.778 36 T HA 0.369 4.722 4.350 0.005 0.000 0.293 36 T C -1.531 173.195 174.700 0.043 0.000 1.144 36 T CA -0.602 61.530 62.100 0.053 0.000 1.010 36 T CB 1.734 70.642 68.868 0.066 0.000 1.325 36 T HN 0.305 nan 8.240 nan 0.000 0.515 37 D N 0.554 120.973 120.400 0.031 0.000 2.383 37 D HA 0.299 4.941 4.640 0.005 0.000 0.248 37 D C 0.671 176.986 176.300 0.025 0.000 1.170 37 D CA -0.374 53.638 54.000 0.020 0.000 0.977 37 D CB 0.344 41.150 40.800 0.010 0.000 1.120 37 D HN 0.373 nan 8.370 nan 0.000 0.481 38 D N -0.326 120.088 120.400 0.023 0.000 2.123 38 D HA -0.162 4.481 4.640 0.005 0.000 0.196 38 D C 1.234 177.541 176.300 0.012 0.000 0.992 38 D CA 1.198 55.226 54.000 0.047 0.000 0.833 38 D CB -0.312 40.525 40.800 0.061 0.000 0.954 38 D HN 0.559 nan 8.370 nan 0.000 0.455 39 D N -0.543 119.864 120.400 0.012 0.000 2.104 39 D HA -0.170 4.473 4.640 0.005 0.000 0.194 39 D C 1.928 178.240 176.300 0.021 0.000 0.994 39 D CA 1.021 55.027 54.000 0.011 0.000 0.830 39 D CB 0.004 40.805 40.800 0.002 0.000 0.959 39 D HN -0.021 nan 8.370 nan 0.000 0.452 40 M N -0.242 119.369 119.600 0.020 0.000 2.086 40 M HA -0.056 4.427 4.480 0.005 0.000 0.261 40 M C 1.698 178.036 176.300 0.063 0.000 1.067 40 M CA 1.403 56.731 55.300 0.047 0.000 1.116 40 M CB -0.292 32.333 32.600 0.041 0.000 1.348 40 M HN 0.090 nan 8.290 nan 0.000 0.407 41 L N -0.529 120.703 121.223 0.015 0.000 1.994 41 L HA -0.186 4.157 4.340 0.005 0.000 0.208 41 L C 2.578 179.299 176.870 -0.249 0.000 1.071 41 L CA 1.355 56.181 54.840 -0.023 0.000 0.745 41 L CB -1.323 40.687 42.059 -0.081 0.000 0.892 41 L HN 0.437 nan 8.230 nan 0.000 0.431 42 A N -0.500 122.067 122.820 -0.422 0.000 1.917 42 A HA -0.330 3.992 4.320 0.005 0.000 0.219 42 A C 2.106 179.550 177.584 -0.233 0.000 1.182 42 A CA 2.260 53.989 52.037 -0.512 0.000 0.633 42 A CB -0.973 17.845 19.000 -0.302 0.000 0.819 42 A HN 0.560 nan 8.150 nan 0.000 0.448 43 H N -0.507 118.488 119.070 -0.125 0.000 2.389 43 H HA 0.075 4.634 4.556 0.005 0.000 0.299 43 H C 1.636 176.983 175.328 0.033 0.000 1.081 43 H CA 1.759 57.814 56.048 0.012 0.000 1.345 43 H CB -0.149 29.652 29.762 0.065 0.000 1.393 43 H HN 0.379 nan 8.280 nan 0.000 0.520 44 L N -0.267 120.987 121.223 0.051 0.000 2.395 44 L HA -0.031 4.312 4.340 0.005 0.000 0.218 44 L C 2.035 178.830 176.870 -0.125 0.000 1.130 44 L CA 0.199 55.041 54.840 0.004 0.000 0.826 44 L CB -0.069 42.016 42.059 0.044 0.000 0.941 44 L HN 0.313 nan 8.230 nan 0.000 0.451 45 L N -0.187 120.911 121.223 -0.209 0.000 2.068 45 L HA -0.091 4.252 4.340 0.005 0.000 0.204 45 L C 2.413 179.101 176.870 -0.303 0.000 1.076 45 L CA 1.685 56.330 54.840 -0.325 0.000 0.753 45 L CB -0.330 41.443 42.059 -0.476 0.000 0.910 45 L HN -0.003 nan 8.230 nan 0.000 0.439 46 K N -1.064 119.125 120.400 -0.353 0.000 2.032 46 K HA -0.140 4.183 4.320 0.005 0.000 0.209 46 K C -0.287 176.010 176.600 -0.505 0.000 1.048 46 K CA 1.519 57.530 56.287 -0.460 0.000 0.927 46 K CB -0.280 31.717 32.500 -0.839 0.000 0.712 46 K HN 0.196 nan 8.250 nan 0.000 0.441 47 Y N 0.121 120.310 120.300 -0.186 0.000 2.352 47 Y HA 0.327 4.879 4.550 0.004 0.000 0.339 47 Y C -0.533 175.311 175.900 -0.093 0.000 0.992 47 Y CA -1.400 56.606 58.100 -0.156 0.000 1.100 47 Y CB 1.548 39.845 38.460 -0.271 0.000 1.192 47 Y HN -0.084 nan 8.280 nan 0.000 0.458 48 D N 1.286 121.751 120.400 0.109 0.000 2.764 48 D HA 0.160 4.803 4.640 0.005 0.000 0.227 48 D C 0.203 176.535 176.300 0.053 0.000 1.347 48 D CA -0.153 53.879 54.000 0.055 0.000 0.953 48 D CB 2.060 42.876 40.800 0.027 0.000 1.476 48 D HN 0.591 nan 8.370 nan 0.000 0.585 49 T N 2.840 117.420 114.554 0.042 0.000 2.652 49 T HA -0.126 4.226 4.350 0.005 0.000 0.267 49 T C 1.837 176.548 174.700 0.018 0.000 1.039 49 T CA 1.189 63.309 62.100 0.034 0.000 1.153 49 T CB 0.102 68.990 68.868 0.034 0.000 0.863 49 T HN 0.448 nan 8.240 nan 0.000 0.428 50 M N 0.461 120.063 119.600 0.004 0.000 2.466 50 M HA 0.180 4.662 4.480 0.005 0.000 0.265 50 M C 2.020 178.316 176.300 -0.008 0.000 1.122 50 M CA 0.956 56.248 55.300 -0.013 0.000 1.157 50 M CB -0.735 31.843 32.600 -0.038 0.000 1.352 50 M HN 0.132 nan 8.290 nan 0.000 0.464 51 Q N 0.468 120.269 119.800 0.002 0.000 2.424 51 Q HA 0.308 4.651 4.340 0.005 0.000 0.204 51 Q C 0.860 176.872 176.000 0.019 0.000 0.933 51 Q CA 0.619 56.427 55.803 0.008 0.000 0.929 51 Q CB 0.220 28.967 28.738 0.014 0.000 1.037 51 Q HN 0.587 nan 8.270 nan 0.000 0.511 52 G N 1.465 110.282 108.800 0.027 0.000 2.756 52 G HA2 -0.245 3.718 3.960 0.005 0.000 0.678 52 G HA3 -0.245 3.718 3.960 0.005 0.000 0.678 52 G C -0.974 173.955 174.900 0.049 0.000 1.349 52 G CA -0.789 44.332 45.100 0.034 0.000 0.847 52 G HN 0.231 nan 8.290 nan 0.000 0.548 53 R N -0.708 119.819 120.500 0.046 0.000 2.522 53 R HA 0.316 4.659 4.340 0.005 0.000 0.284 53 R C 0.668 176.983 176.300 0.026 0.000 1.032 53 R CA -0.252 55.863 56.100 0.025 0.000 1.049 53 R CB 0.213 30.523 30.300 0.017 0.000 0.956 53 R HN 0.519 nan 8.270 nan 0.000 0.422 54 F N 2.195 122.071 119.950 -0.124 0.000 2.608 54 F HA -0.111 4.419 4.527 0.004 0.000 0.380 54 F C 1.655 177.414 175.800 -0.069 0.000 1.083 54 F CA 0.801 58.751 58.000 -0.084 0.000 1.266 54 F CB 0.890 39.832 39.000 -0.097 0.000 1.076 54 F HN 0.574 nan 8.300 nan 0.000 0.574 55 T N 3.799 117.886 114.554 -0.779 0.000 2.737 55 T HA 0.090 4.443 4.350 0.005 0.000 0.265 55 T C 1.364 175.712 174.700 -0.586 0.000 1.038 55 T CA 1.206 62.971 62.100 -0.559 0.000 1.144 55 T CB -0.852 67.772 68.868 -0.407 0.000 0.866 55 T HN 0.739 nan 8.240 nan 0.000 0.434 56 G N 0.214 108.406 108.800 -1.013 0.000 2.467 56 G HA2 0.314 4.276 3.960 0.005 0.000 0.243 56 G HA3 0.314 4.276 3.960 0.005 0.000 0.243 56 G C -0.476 174.410 174.900 -0.024 0.000 1.521 56 G CA -0.396 44.477 45.100 -0.379 0.000 1.055 56 G HN 0.513 nan 8.290 nan 0.000 0.553 57 E N -1.299 119.010 120.200 0.181 0.000 2.234 57 E HA 0.486 4.839 4.350 0.005 0.000 0.266 57 E C -1.573 175.157 176.600 0.217 0.000 0.877 57 E CA -0.487 56.010 56.400 0.161 0.000 0.758 57 E CB 2.279 32.031 29.700 0.085 0.000 1.170 57 E HN 0.113 nan 8.360 nan 0.000 0.415 58 V N 4.090 124.087 119.914 0.139 0.000 2.483 58 V HA 0.354 4.477 4.120 0.005 0.000 0.297 58 V C -0.788 175.334 176.094 0.047 0.000 1.027 58 V CA -0.764 61.582 62.300 0.077 0.000 0.855 58 V CB 1.574 33.357 31.823 -0.067 0.000 0.995 58 V HN 0.681 nan 8.190 nan 0.000 0.424 59 E N 3.654 123.902 120.200 0.081 0.000 2.272 59 E HA 0.674 5.027 4.350 0.005 0.000 0.269 59 E C -1.268 175.391 176.600 0.098 0.000 0.877 59 E CA -1.037 55.404 56.400 0.069 0.000 0.755 59 E CB 2.240 31.977 29.700 0.062 0.000 1.192 59 E HN 0.265 nan 8.360 nan 0.000 0.422 60 V N 3.096 123.055 119.914 0.074 0.000 2.485 60 V HA 0.134 4.257 4.120 0.005 0.000 0.287 60 V C 0.668 176.799 176.094 0.061 0.000 1.022 60 V CA -0.009 62.343 62.300 0.086 0.000 1.067 60 V CB -0.053 31.802 31.823 0.053 0.000 0.967 60 V HN 0.627 nan 8.190 nan 0.000 0.479 61 V N 1.856 121.803 119.914 0.053 0.000 3.285 61 V HA 0.622 4.744 4.120 0.005 0.000 0.302 61 V C 1.013 177.100 176.094 -0.012 0.000 1.247 61 V CA -0.434 61.875 62.300 0.015 0.000 1.035 61 V CB 1.339 33.164 31.823 0.003 0.000 1.223 61 V HN 0.517 nan 8.190 nan 0.000 0.475 62 D N 1.361 121.745 120.400 -0.027 0.000 2.106 62 D HA -0.057 4.586 4.640 0.005 0.000 0.194 62 D C 1.949 178.204 176.300 -0.076 0.000 0.988 62 D CA 2.618 56.594 54.000 -0.040 0.000 0.845 62 D CB -0.761 40.019 40.800 -0.033 0.000 0.990 62 D HN 0.876 nan 8.370 nan 0.000 0.448 63 G N -1.385 107.353 108.800 -0.104 0.000 2.559 63 G HA2 0.245 4.207 3.960 0.005 0.000 0.216 63 G HA3 0.245 4.207 3.960 0.005 0.000 0.216 63 G C 0.821 175.562 174.900 -0.265 0.000 1.126 63 G CA 1.253 46.248 45.100 -0.175 0.000 0.778 63 G HN 0.634 nan 8.290 nan 0.000 0.543 64 G N -0.587 108.089 108.800 -0.207 0.000 2.401 64 G HA2 0.409 4.372 3.960 0.005 0.000 0.068 64 G HA3 0.409 4.372 3.960 0.005 0.000 0.068 64 G C -0.871 173.984 174.900 -0.075 0.000 0.911 64 G CA -0.148 44.804 45.100 -0.247 0.000 1.242 64 G HN 0.744 nan 8.290 nan 0.000 0.504 65 F N -0.448 119.415 119.950 -0.146 0.000 2.631 65 F HA 0.883 5.412 4.527 0.005 0.000 0.308 65 F C -0.589 175.168 175.800 -0.071 0.000 1.097 65 F CA -1.379 56.555 58.000 -0.111 0.000 0.952 65 F CB 1.863 40.777 39.000 -0.144 0.000 1.307 65 F HN 0.440 nan 8.300 nan 0.000 0.450 66 R N 2.063 122.668 120.500 0.174 0.000 2.255 66 R HA 0.718 5.061 4.340 0.005 0.000 0.326 66 R C -1.868 174.560 176.300 0.213 0.000 0.986 66 R CA -0.661 55.515 56.100 0.126 0.000 0.847 66 R CB 1.737 32.086 30.300 0.081 0.000 1.111 66 R HN 0.747 nan 8.270 nan 0.000 0.452 67 V N 5.173 125.233 119.914 0.243 0.000 2.409 67 V HA 0.171 4.294 4.120 0.005 0.000 0.291 67 V C 0.082 176.327 176.094 0.252 0.000 1.020 67 V CA -0.846 61.642 62.300 0.312 0.000 0.848 67 V CB 1.304 33.415 31.823 0.480 0.000 0.990 67 V HN 1.007 nan 8.190 nan 0.000 0.430 68 N N 4.365 123.201 118.700 0.226 0.000 2.699 68 N HA -0.255 4.487 4.740 0.005 0.000 0.256 68 N C 1.225 176.796 175.510 0.102 0.000 0.993 68 N CA 0.618 53.756 53.050 0.148 0.000 0.759 68 N CB -0.717 37.857 38.487 0.145 0.000 0.906 68 N HN 1.347 nan 8.380 nan 0.000 0.541 69 G N -0.900 107.954 108.800 0.090 0.000 2.396 69 G HA2 -0.402 3.561 3.960 0.005 0.000 0.242 69 G HA3 -0.402 3.561 3.960 0.005 0.000 0.242 69 G C 0.176 175.109 174.900 0.055 0.000 1.069 69 G CA 0.848 45.984 45.100 0.061 0.000 0.633 69 G HN 0.467 nan 8.290 nan 0.000 0.517 70 K N 1.316 121.759 120.400 0.070 0.000 2.249 70 K HA 0.498 4.820 4.320 0.005 0.000 0.280 70 K C 0.074 176.700 176.600 0.043 0.000 1.033 70 K CA -0.295 56.023 56.287 0.052 0.000 0.946 70 K CB 1.359 33.894 32.500 0.058 0.000 1.005 70 K HN 0.365 nan 8.250 nan 0.000 0.469 71 E N 2.261 122.461 120.200 -0.000 0.000 2.227 71 E HA 0.179 4.532 4.350 0.005 0.000 0.282 71 E C -1.229 175.305 176.600 -0.111 0.000 1.015 71 E CA -0.652 55.715 56.400 -0.055 0.000 0.823 71 E CB 0.970 30.636 29.700 -0.056 0.000 1.081 71 E HN 0.176 nan 8.360 nan 0.000 0.396 72 V N 5.681 125.434 119.914 -0.268 0.000 2.384 72 V HA 0.251 4.374 4.120 0.005 0.000 0.287 72 V C -0.047 175.731 176.094 -0.526 0.000 1.020 72 V CA -0.854 61.196 62.300 -0.416 0.000 0.850 72 V CB 1.440 32.833 31.823 -0.717 0.000 0.987 72 V HN 0.641 nan 8.190 nan 0.000 0.436 73 K N 3.037 123.240 120.400 -0.328 0.000 2.218 73 K HA 0.551 4.874 4.320 0.005 0.000 0.276 73 K C 0.161 176.452 176.600 -0.515 0.000 1.022 73 K CA -0.123 55.932 56.287 -0.386 0.000 0.946 73 K CB 1.472 33.852 32.500 -0.198 0.000 1.000 73 K HN 0.817 nan 8.250 nan 0.000 0.468 74 S N 1.977 117.243 115.700 -0.722 0.000 2.568 74 S HA 0.749 5.221 4.470 0.005 0.000 0.293 74 S C -0.849 173.257 174.600 -0.824 0.000 1.089 74 S CA -0.855 57.011 58.200 -0.556 0.000 0.945 74 S CB 0.778 63.795 63.200 -0.304 0.000 1.077 74 S HN 0.426 nan 8.310 nan 0.000 0.485 75 F N 0.173 120.117 119.950 -0.010 0.000 2.613 75 F HA 0.679 5.209 4.527 0.004 0.000 0.314 75 F C 0.666 176.466 175.800 -0.000 0.000 1.075 75 F CA -0.879 57.112 58.000 -0.015 0.000 0.945 75 F CB 2.572 41.548 39.000 -0.040 0.000 1.310 75 F HN 0.603 nan 8.300 nan 0.000 0.467 76 S N 1.109 116.920 115.700 0.185 0.000 2.272 76 S HA 0.229 4.702 4.470 0.005 0.000 0.207 76 S C -1.080 173.562 174.600 0.070 0.000 1.336 76 S CA -0.196 58.065 58.200 0.101 0.000 1.259 76 S CB -0.395 62.840 63.200 0.059 0.000 1.130 76 S HN 0.532 nan 8.310 nan 0.000 0.444 77 E N 2.595 122.833 120.200 0.062 0.000 2.149 77 E HA 0.430 4.783 4.350 0.005 0.000 0.255 77 E C -1.875 174.721 176.600 -0.006 0.000 0.888 77 E CA -2.188 54.209 56.400 -0.005 0.000 0.742 77 E CB 1.248 30.899 29.700 -0.082 0.000 1.164 77 E HN 0.141 nan 8.360 nan 0.000 0.422 78 P HA -0.016 nan 4.420 nan 0.000 0.229 78 P C -0.262 177.060 177.300 0.037 0.000 1.160 78 P CA 0.459 63.561 63.100 0.003 0.000 0.777 78 P CB 0.353 32.027 31.700 -0.044 0.000 0.814 79 D N -0.012 120.388 120.400 -0.000 0.000 2.467 79 D HA 0.366 5.009 4.640 0.005 0.000 0.220 79 D C 1.265 177.524 176.300 -0.068 0.000 1.103 79 D CA -0.611 53.395 54.000 0.011 0.000 0.886 79 D CB 0.963 41.747 40.800 -0.028 0.000 1.025 79 D HN -0.135 nan 8.370 nan 0.000 0.514 80 A N 2.978 125.754 122.820 -0.072 0.000 1.958 80 A HA -0.227 4.096 4.320 0.005 0.000 0.221 80 A C 2.089 179.456 177.584 -0.362 0.000 1.178 80 A CA 2.143 53.962 52.037 -0.363 0.000 0.642 80 A CB -0.711 17.730 19.000 -0.933 0.000 0.816 80 A HN 0.635 nan 8.150 nan 0.000 0.453 81 S N -0.710 114.859 115.700 -0.219 0.000 2.500 81 S HA -0.096 4.377 4.470 0.005 0.000 0.239 81 S C 1.347 175.825 174.600 -0.204 0.000 0.989 81 S CA 1.482 59.578 58.200 -0.173 0.000 0.951 81 S CB -0.260 62.890 63.200 -0.084 0.000 0.759 81 S HN 0.646 nan 8.310 nan 0.000 0.523 82 K N 0.192 120.444 120.400 -0.247 0.000 2.358 82 K HA 0.365 4.688 4.320 0.005 0.000 0.200 82 K C -0.290 176.068 176.600 -0.404 0.000 1.030 82 K CA -0.229 55.907 56.287 -0.252 0.000 1.097 82 K CB 0.178 32.571 32.500 -0.179 0.000 0.862 82 K HN 0.367 nan 8.250 nan 0.000 0.534 83 L N 2.970 123.813 121.223 -0.633 0.000 2.426 83 L HA 0.116 4.459 4.340 0.005 0.000 0.271 83 L C -1.732 174.561 176.870 -0.961 0.000 1.169 83 L CA -1.620 52.566 54.840 -1.089 0.000 0.836 83 L CB 0.364 41.315 42.059 -1.847 0.000 1.112 83 L HN -0.096 nan 8.230 nan 0.000 0.465 84 P HA -0.026 nan 4.420 nan 0.000 0.228 84 P C 0.431 177.699 177.300 -0.053 0.000 1.748 84 P CA 0.202 63.059 63.100 -0.405 0.000 0.909 84 P CB -0.262 31.212 31.700 -0.378 0.000 1.882 85 W N 0.642 121.858 121.300 -0.139 0.000 2.381 85 W HA -0.062 4.601 4.660 0.005 0.000 0.301 85 W C 2.431 178.922 176.519 -0.046 0.000 1.205 85 W CA 0.124 57.422 57.345 -0.077 0.000 1.285 85 W CB -0.312 29.124 29.460 -0.040 0.000 1.133 85 W HN 0.087 nan 8.180 nan 0.000 0.521 86 K N 0.924 121.441 120.400 0.194 0.000 2.032 86 K HA -0.253 4.070 4.320 0.005 0.000 0.209 86 K C 1.534 178.183 176.600 0.081 0.000 1.048 86 K CA 2.265 58.615 56.287 0.105 0.000 0.927 86 K CB -0.395 32.141 32.500 0.060 0.000 0.712 86 K HN -0.087 nan 8.250 nan 0.000 0.441 87 D N 0.315 120.755 120.400 0.068 0.000 2.123 87 D HA -0.141 4.502 4.640 0.005 0.000 0.196 87 D C 1.551 177.900 176.300 0.081 0.000 0.992 87 D CA 1.111 55.145 54.000 0.058 0.000 0.833 87 D CB 0.108 40.930 40.800 0.036 0.000 0.954 87 D HN 0.229 nan 8.370 nan 0.000 0.455 88 L N -0.277 121.021 121.223 0.125 0.000 2.592 88 L HA 0.129 4.472 4.340 0.005 0.000 0.227 88 L C 0.037 176.950 176.870 0.072 0.000 1.127 88 L CA -0.029 54.885 54.840 0.123 0.000 0.884 88 L CB -0.139 42.042 42.059 0.202 0.000 1.065 88 L HN 0.018 nan 8.230 nan 0.000 0.457 89 N N 0.881 119.620 118.700 0.064 0.000 2.756 89 N HA -0.155 4.587 4.740 0.005 0.000 0.248 89 N C -0.263 175.239 175.510 -0.014 0.000 1.062 89 N CA 0.547 53.613 53.050 0.027 0.000 0.696 89 N CB -1.104 37.393 38.487 0.015 0.000 0.946 89 N HN 0.131 nan 8.380 nan 0.000 0.548 90 I N 0.951 121.500 120.570 -0.036 0.000 2.533 90 I HA 0.005 4.177 4.170 0.005 0.000 0.284 90 I C 1.669 177.707 176.117 -0.132 0.000 1.109 90 I CA 0.240 61.446 61.300 -0.157 0.000 1.412 90 I CB 0.505 38.267 38.000 -0.396 0.000 1.396 90 I HN 0.094 nan 8.210 nan 0.000 0.543 91 D N 5.201 125.524 120.400 -0.129 0.000 2.149 91 D HA 0.032 4.675 4.640 0.005 0.000 0.206 91 D C 0.319 176.549 176.300 -0.117 0.000 0.967 91 D CA 1.354 55.296 54.000 -0.097 0.000 0.848 91 D CB 0.643 41.398 40.800 -0.075 0.000 0.998 91 D HN 0.270 nan 8.370 nan 0.000 0.474 92 V N 1.499 121.316 119.914 -0.161 0.000 2.686 92 V HA 0.253 4.376 4.120 0.005 0.000 0.306 92 V C -0.124 175.812 176.094 -0.263 0.000 1.065 92 V CA -0.880 61.321 62.300 -0.165 0.000 0.894 92 V CB 2.766 34.525 31.823 -0.106 0.000 1.004 92 V HN -0.242 nan 8.190 nan 0.000 0.424 93 V N 5.479 125.207 119.914 -0.311 0.000 2.432 93 V HA 0.351 4.474 4.120 0.005 0.000 0.275 93 V C 0.107 176.049 176.094 -0.253 0.000 1.043 93 V CA -0.385 61.663 62.300 -0.420 0.000 0.925 93 V CB 1.606 33.038 31.823 -0.650 0.000 0.985 93 V HN 0.653 nan 8.190 nan 0.000 0.466 94 L N 4.451 125.568 121.223 -0.176 0.000 2.295 94 L HA 0.348 4.691 4.340 0.005 0.000 0.288 94 L C 0.329 177.181 176.870 -0.030 0.000 1.079 94 L CA -0.340 54.464 54.840 -0.061 0.000 0.830 94 L CB 1.025 43.085 42.059 0.001 0.000 1.200 94 L HN 0.662 nan 8.230 nan 0.000 0.438 95 E N 3.179 123.376 120.200 -0.005 0.000 1.996 95 E HA 0.126 4.479 4.350 0.005 0.000 0.280 95 E C -0.470 176.230 176.600 0.167 0.000 1.092 95 E CA -0.243 56.200 56.400 0.072 0.000 0.862 95 E CB 0.292 30.055 29.700 0.105 0.000 1.066 95 E HN 0.515 nan 8.360 nan 0.000 0.396 96 C N 3.214 122.631 119.300 0.195 0.000 2.849 96 C HA 0.175 4.637 4.460 0.005 0.000 0.271 96 C C 1.591 176.724 174.990 0.237 0.000 1.519 96 C CA 0.211 59.351 59.018 0.203 0.000 1.783 96 C CB -1.179 26.671 27.740 0.182 0.000 2.869 96 C HN 0.801 nan 8.230 nan 0.000 0.527 97 T N -2.926 111.818 114.554 0.316 0.000 3.051 97 T HA 0.310 4.663 4.350 0.005 0.000 0.255 97 T C 1.783 176.718 174.700 0.392 0.000 1.085 97 T CA 1.361 63.702 62.100 0.401 0.000 1.109 97 T CB -0.012 69.186 68.868 0.550 0.000 0.921 97 T HN 0.998 nan 8.240 nan 0.000 0.488 98 G N 0.649 109.605 108.800 0.259 0.000 2.176 98 G HA2 -0.232 3.731 3.960 0.005 0.000 0.253 98 G HA3 -0.232 3.731 3.960 0.005 0.000 0.253 98 G C 0.363 175.184 174.900 -0.133 0.000 0.979 98 G CA 0.221 45.342 45.100 0.034 0.000 0.641 98 G HN 0.551 nan 8.290 nan 0.000 0.530 99 F N -0.802 119.226 119.950 0.131 0.000 2.682 99 F HA 0.483 5.013 4.527 0.005 0.000 0.308 99 F C 1.019 176.673 175.800 -0.243 0.000 1.093 99 F CA -0.220 57.750 58.000 -0.049 0.000 1.244 99 F CB 0.634 39.567 39.000 -0.113 0.000 1.052 99 F HN 0.193 nan 8.300 nan 0.000 0.573 100 Y N -0.610 119.825 120.300 0.226 0.000 2.666 100 Y HA 0.125 4.678 4.550 0.004 0.000 0.264 100 Y C 1.082 177.066 175.900 0.139 0.000 1.054 100 Y CA -0.717 57.494 58.100 0.185 0.000 1.121 100 Y CB -0.055 38.545 38.460 0.233 0.000 1.190 100 Y HN -0.107 nan 8.280 nan 0.000 0.587 101 T N -2.428 112.230 114.554 0.173 0.000 3.820 101 T HA 0.263 4.616 4.350 0.005 0.000 0.224 101 T C -0.414 174.347 174.700 0.101 0.000 0.869 101 T CA -0.047 62.129 62.100 0.126 0.000 0.932 101 T CB -0.424 68.481 68.868 0.061 0.000 1.259 101 T HN 0.346 nan 8.240 nan 0.000 0.676 102 D N -0.703 119.775 120.400 0.130 0.000 2.769 102 D HA 0.240 4.883 4.640 0.005 0.000 0.219 102 D C 0.704 177.078 176.300 0.124 0.000 1.245 102 D CA -0.855 53.206 54.000 0.102 0.000 0.801 102 D CB 1.609 42.454 40.800 0.075 0.000 1.598 102 D HN -0.014 nan 8.370 nan 0.000 0.485 103 K N 1.565 122.025 120.400 0.099 0.000 2.002 103 K HA -0.164 4.159 4.320 0.005 0.000 0.209 103 K C 0.753 177.417 176.600 0.107 0.000 1.048 103 K CA 1.646 57.994 56.287 0.101 0.000 0.930 103 K CB -0.023 32.524 32.500 0.078 0.000 0.714 103 K HN 0.468 nan 8.250 nan 0.000 0.438 104 D N 0.616 121.069 120.400 0.088 0.000 2.149 104 D HA -0.152 4.490 4.640 0.005 0.000 0.198 104 D C 1.834 178.199 176.300 0.109 0.000 0.990 104 D CA 1.233 55.283 54.000 0.083 0.000 0.839 104 D CB 0.047 40.883 40.800 0.061 0.000 0.948 104 D HN 0.269 nan 8.370 nan 0.000 0.460 105 K N 0.406 120.886 120.400 0.133 0.000 2.025 105 K HA -0.002 4.320 4.320 0.005 0.000 0.207 105 K C 2.071 178.868 176.600 0.328 0.000 1.049 105 K CA 1.005 57.408 56.287 0.193 0.000 0.933 105 K CB -0.065 32.522 32.500 0.145 0.000 0.714 105 K HN -0.016 nan 8.250 nan 0.000 0.438 106 A N 0.912 123.922 122.820 0.316 0.000 2.125 106 A HA -0.209 4.114 4.320 0.005 0.000 0.219 106 A C 1.922 179.633 177.584 0.211 0.000 1.156 106 A CA 1.327 53.548 52.037 0.307 0.000 0.671 106 A CB -0.411 18.756 19.000 0.277 0.000 0.794 106 A HN 0.270 nan 8.150 nan 0.000 0.459 107 Q N 0.051 119.947 119.800 0.159 0.000 2.297 107 Q HA -0.062 4.281 4.340 0.005 0.000 0.208 107 Q C 1.864 177.919 176.000 0.091 0.000 0.981 107 Q CA 1.589 57.462 55.803 0.117 0.000 0.876 107 Q CB -0.643 28.150 28.738 0.092 0.000 0.921 107 Q HN 0.609 nan 8.270 nan 0.000 0.446 108 A N -0.442 122.412 122.820 0.056 0.000 1.972 108 A HA -0.216 4.107 4.320 0.005 0.000 0.219 108 A C 1.710 179.251 177.584 -0.071 0.000 1.169 108 A CA 1.578 53.595 52.037 -0.034 0.000 0.635 108 A CB -0.810 18.155 19.000 -0.058 0.000 0.810 108 A HN 0.540 nan 8.150 nan 0.000 0.446 109 H N -0.156 118.958 119.070 0.074 0.000 2.389 109 H HA -0.072 4.487 4.556 0.005 0.000 0.299 109 H C 2.119 177.570 175.328 0.205 0.000 1.081 109 H CA 1.541 57.709 56.048 0.199 0.000 1.345 109 H CB -0.183 29.686 29.762 0.178 0.000 1.393 109 H HN 0.406 nan 8.280 nan 0.000 0.520 110 I N 1.006 121.711 120.570 0.226 0.000 2.163 110 I HA -0.194 3.979 4.170 0.005 0.000 0.240 110 I C 2.174 178.358 176.117 0.113 0.000 1.081 110 I CA 1.028 62.417 61.300 0.148 0.000 1.353 110 I CB -1.065 36.998 38.000 0.105 0.000 1.054 110 I HN 0.182 nan 8.210 nan 0.000 0.407 111 E N 1.389 121.636 120.200 0.078 0.000 2.070 111 E HA -0.213 4.140 4.350 0.005 0.000 0.197 111 E C 2.247 178.868 176.600 0.035 0.000 1.004 111 E CA 1.767 58.193 56.400 0.042 0.000 0.805 111 E CB -0.277 29.433 29.700 0.018 0.000 0.744 111 E HN 0.523 nan 8.360 nan 0.000 0.451 112 A N -0.384 122.456 122.820 0.033 0.000 2.178 112 A HA 0.038 4.361 4.320 0.005 0.000 0.218 112 A C 1.844 179.490 177.584 0.103 0.000 1.157 112 A CA 1.448 53.477 52.037 -0.013 0.000 0.689 112 A CB -0.352 18.549 19.000 -0.165 0.000 0.787 112 A HN 0.426 nan 8.150 nan 0.000 0.465 113 G N -3.219 105.686 108.800 0.175 0.000 2.227 113 G HA2 0.246 4.208 3.960 0.005 0.000 0.168 113 G HA3 0.246 4.208 3.960 0.005 0.000 0.168 113 G C 0.300 175.303 174.900 0.172 0.000 1.006 113 G CA 0.057 45.254 45.100 0.162 0.000 0.684 113 G HN 1.423 nan 8.290 nan 0.000 0.489 114 A N 0.397 123.346 122.820 0.216 0.000 2.371 114 A HA 0.719 5.041 4.320 0.005 0.000 0.257 114 A C 1.262 178.869 177.584 0.039 0.000 1.089 114 A CA 0.824 52.897 52.037 0.059 0.000 0.794 114 A CB 0.477 19.446 19.000 -0.052 0.000 1.029 114 A HN 0.300 nan 8.150 nan 0.000 0.488 115 K N 0.445 120.842 120.400 -0.006 0.000 2.103 115 K HA -0.020 4.303 4.320 0.005 0.000 0.204 115 K C 0.179 176.782 176.600 0.005 0.000 1.052 115 K CA 1.242 57.531 56.287 0.002 0.000 0.945 115 K CB -0.013 32.479 32.500 -0.013 0.000 0.722 115 K HN 0.632 nan 8.250 nan 0.000 0.443 116 K N 0.109 120.499 120.400 -0.017 0.000 2.508 116 K HA 0.408 4.731 4.320 0.005 0.000 0.260 116 K C -1.642 174.939 176.600 -0.032 0.000 0.949 116 K CA -0.653 55.628 56.287 -0.009 0.000 0.834 116 K CB 3.158 35.650 32.500 -0.013 0.000 1.365 116 K HN -0.274 nan 8.250 nan 0.000 0.437 117 V N 2.687 122.600 119.914 -0.001 0.000 2.531 117 V HA 0.386 4.508 4.120 0.005 0.000 0.301 117 V C -1.331 174.770 176.094 0.012 0.000 1.034 117 V CA -0.888 61.401 62.300 -0.018 0.000 0.865 117 V CB 1.622 33.474 31.823 0.048 0.000 0.995 117 V HN 0.519 nan 8.190 nan 0.000 0.424 118 L N 6.817 128.036 121.223 -0.007 0.000 2.305 118 L HA 0.652 4.995 4.340 0.005 0.000 0.284 118 L C -0.491 176.416 176.870 0.062 0.000 1.013 118 L CA 0.127 54.987 54.840 0.034 0.000 0.819 118 L CB 1.086 43.158 42.059 0.022 0.000 1.227 118 L HN 0.534 nan 8.230 nan 0.000 0.417 119 I N 3.706 124.339 120.570 0.104 0.000 2.385 119 I HA 0.252 4.425 4.170 0.005 0.000 0.294 119 I C 0.864 177.091 176.117 0.184 0.000 0.988 119 I CA -0.298 61.087 61.300 0.141 0.000 1.265 119 I CB 1.765 39.856 38.000 0.152 0.000 1.388 119 I HN 0.790 nan 8.210 nan 0.000 0.480 120 S N 4.664 120.491 115.700 0.211 0.000 2.768 120 S HA 0.614 5.087 4.470 0.005 0.000 0.246 120 S C 0.071 174.805 174.600 0.223 0.000 1.006 120 S CA -0.266 58.130 58.200 0.326 0.000 1.075 120 S CB -0.275 63.116 63.200 0.318 0.000 0.786 120 S HN 0.750 nan 8.310 nan 0.000 0.468 121 A N 0.895 123.819 122.820 0.173 0.000 2.564 121 A HA 0.799 5.121 4.320 0.005 0.000 0.291 121 A C -3.316 174.325 177.584 0.094 0.000 1.102 121 A CA -1.695 50.381 52.037 0.065 0.000 0.660 121 A CB 0.144 19.162 19.000 0.030 0.000 1.283 121 A HN 0.287 nan 8.150 nan 0.000 0.430 122 P HA 0.449 nan 4.420 nan 0.000 0.269 122 P C -0.602 176.734 177.300 0.061 0.000 1.209 122 P CA 0.347 63.484 63.100 0.061 0.000 0.776 122 P CB 0.944 32.666 31.700 0.036 0.000 0.876 123 A N 1.439 124.299 122.820 0.067 0.000 2.422 123 A HA 0.655 4.978 4.320 0.005 0.000 0.302 123 A C -0.024 177.594 177.584 0.057 0.000 1.041 123 A CA -0.444 51.635 52.037 0.070 0.000 0.708 123 A CB 0.776 19.832 19.000 0.093 0.000 1.257 123 A HN 0.538 nan 8.150 nan 0.000 0.414 124 T N -0.206 114.378 114.554 0.051 0.000 2.828 124 T HA 0.730 5.082 4.350 0.005 0.000 0.290 124 T C 0.769 175.499 174.700 0.049 0.000 1.019 124 T CA 0.396 62.521 62.100 0.042 0.000 1.031 124 T CB 1.120 70.007 68.868 0.033 0.000 1.001 124 T HN 2.663 nan 8.240 nan 0.000 0.531 125 G N 0.649 109.474 108.800 0.042 0.000 2.566 125 G HA2 -0.022 3.940 3.960 0.005 0.000 0.599 125 G HA3 -0.022 3.940 3.960 0.005 0.000 0.599 125 G C -0.866 174.059 174.900 0.042 0.000 1.292 125 G CA -0.290 44.836 45.100 0.043 0.000 0.922 125 G HN 0.994 nan 8.290 nan 0.000 0.514 126 D N 0.660 121.085 120.400 0.042 0.000 2.558 126 D HA 0.494 5.137 4.640 0.005 0.000 0.221 126 D C 0.299 176.626 176.300 0.044 0.000 1.143 126 D CA 0.072 54.095 54.000 0.038 0.000 1.010 126 D CB -0.660 40.160 40.800 0.034 0.000 1.068 126 D HN 0.901 nan 8.370 nan 0.000 0.511 127 L N -0.520 120.731 121.223 0.047 0.000 2.479 127 L HA 0.641 4.984 4.340 0.005 0.000 0.255 127 L C -0.463 176.438 176.870 0.052 0.000 1.026 127 L CA -1.166 53.706 54.840 0.053 0.000 0.842 127 L CB 0.970 43.068 42.059 0.065 0.000 1.444 127 L HN -0.252 nan 8.230 nan 0.000 0.409 128 K N -0.068 120.365 120.400 0.056 0.000 2.143 128 K HA 0.683 5.005 4.320 0.005 0.000 0.272 128 K C -0.770 175.869 176.600 0.065 0.000 1.001 128 K CA -0.495 55.825 56.287 0.055 0.000 0.915 128 K CB 1.331 33.865 32.500 0.057 0.000 1.047 128 K HN 0.702 nan 8.250 nan 0.000 0.458 129 T N 3.567 118.156 114.554 0.058 0.000 2.758 129 T HA 0.397 4.750 4.350 0.005 0.000 0.285 129 T C -0.381 174.359 174.700 0.067 0.000 0.981 129 T CA -0.616 61.525 62.100 0.069 0.000 0.965 129 T CB 0.424 69.328 68.868 0.060 0.000 0.927 129 T HN 0.243 nan 8.240 nan 0.000 0.448 130 I N 4.006 124.628 120.570 0.087 0.000 2.418 130 I HA 0.394 4.567 4.170 0.005 0.000 0.287 130 I C -0.296 175.880 176.117 0.098 0.000 1.008 130 I CA -1.001 60.352 61.300 0.089 0.000 1.104 130 I CB 1.682 39.753 38.000 0.119 0.000 1.264 130 I HN 0.314 nan 8.210 nan 0.000 0.438 131 V N 7.019 126.980 119.914 0.077 0.000 2.357 131 V HA 0.294 4.417 4.120 0.005 0.000 0.284 131 V C -0.077 176.082 176.094 0.107 0.000 1.018 131 V CA -0.786 61.565 62.300 0.085 0.000 0.841 131 V CB 1.526 33.375 31.823 0.043 0.000 0.991 131 V HN 0.488 nan 8.190 nan 0.000 0.437 132 F N 6.010 125.959 119.950 -0.003 0.000 2.538 132 F HA 0.212 4.741 4.527 0.004 0.000 0.371 132 F C 1.375 177.215 175.800 0.067 0.000 1.087 132 F CA 0.730 58.722 58.000 -0.015 0.000 1.250 132 F CB 0.196 39.102 39.000 -0.156 0.000 1.110 132 F HN 0.731 nan 8.300 nan 0.000 0.570 133 N N 2.323 120.848 118.700 -0.292 0.000 2.909 133 N HA -0.210 4.533 4.740 0.005 0.000 0.242 133 N C 0.603 176.053 175.510 -0.101 0.000 0.975 133 N CA 1.532 54.489 53.050 -0.155 0.000 0.921 133 N CB -1.166 37.320 38.487 -0.002 0.000 1.112 133 N HN 0.725 nan 8.380 nan 0.000 0.581 134 T N -0.870 113.625 114.554 -0.099 0.000 3.114 134 T HA 0.098 4.451 4.350 0.005 0.000 0.240 134 T C 1.059 175.662 174.700 -0.163 0.000 0.983 134 T CA 0.877 62.904 62.100 -0.121 0.000 1.151 134 T CB 0.208 69.020 68.868 -0.093 0.000 0.974 134 T HN 0.426 nan 8.240 nan 0.000 0.442 135 N N 1.202 119.812 118.700 -0.151 0.000 2.390 135 N HA 0.063 4.805 4.740 0.005 0.000 0.259 135 N C 0.564 175.955 175.510 -0.198 0.000 1.395 135 N CA -0.104 52.839 53.050 -0.179 0.000 0.852 135 N CB -0.878 37.554 38.487 -0.091 0.000 1.371 135 N HN 0.571 nan 8.380 nan 0.000 0.491 136 H N -1.271 117.631 119.070 -0.280 0.000 2.491 136 H HA 0.088 4.646 4.556 0.004 0.000 0.290 136 H C 1.608 176.771 175.328 -0.275 0.000 1.050 136 H CA 1.236 57.099 56.048 -0.308 0.000 1.309 136 H CB 0.011 29.426 29.762 -0.578 0.000 1.392 136 H HN 0.173 nan 8.280 nan 0.000 0.554 137 Q N 0.749 120.095 119.800 -0.757 0.000 2.368 137 Q HA -0.127 4.216 4.340 0.005 0.000 0.210 137 Q C 1.498 177.441 176.000 -0.096 0.000 0.982 137 Q CA 1.363 56.941 55.803 -0.375 0.000 0.884 137 Q CB -0.045 28.447 28.738 -0.410 0.000 0.933 137 Q HN 0.734 nan 8.270 nan 0.000 0.460 138 E N -1.006 119.147 120.200 -0.079 0.000 2.481 138 E HA 0.025 4.378 4.350 0.005 0.000 0.195 138 E C -0.491 176.142 176.600 0.055 0.000 1.047 138 E CA -0.154 56.239 56.400 -0.010 0.000 0.867 138 E CB 0.236 29.923 29.700 -0.022 0.000 0.858 138 E HN 0.310 nan 8.360 nan 0.000 0.513 139 L N 1.529 122.829 121.223 0.128 0.000 2.331 139 L HA 0.072 4.415 4.340 0.005 0.000 0.278 139 L C 0.569 177.527 176.870 0.146 0.000 1.106 139 L CA -0.265 54.678 54.840 0.171 0.000 0.824 139 L CB 0.782 43.017 42.059 0.293 0.000 1.142 139 L HN 0.078 nan 8.230 nan 0.000 0.443 140 D N -0.029 120.420 120.400 0.082 0.000 2.441 140 D HA 0.171 4.813 4.640 0.005 0.000 0.210 140 D C 1.192 177.503 176.300 0.018 0.000 1.102 140 D CA 0.471 54.498 54.000 0.046 0.000 0.840 140 D CB 0.929 41.748 40.800 0.032 0.000 0.990 140 D HN 0.659 nan 8.370 nan 0.000 0.505 141 G N 0.478 109.291 108.800 0.021 0.000 2.234 141 G HA2 -0.344 3.619 3.960 0.005 0.000 0.235 141 G HA3 -0.344 3.619 3.960 0.005 0.000 0.235 141 G C 1.195 176.100 174.900 0.008 0.000 0.997 141 G CA 0.549 45.648 45.100 -0.001 0.000 0.623 141 G HN 0.759 nan 8.290 nan 0.000 0.514 142 S N 0.320 116.030 115.700 0.017 0.000 2.603 142 S HA 0.378 4.851 4.470 0.005 0.000 0.220 142 S C 0.538 175.154 174.600 0.026 0.000 0.967 142 S CA 0.885 59.096 58.200 0.018 0.000 0.920 142 S CB 0.246 63.456 63.200 0.017 0.000 0.773 142 S HN 0.530 nan 8.310 nan 0.000 0.529 143 E N 1.921 122.141 120.200 0.034 0.000 2.354 143 E HA 0.310 4.663 4.350 0.005 0.000 0.269 143 E C 1.205 177.828 176.600 0.039 0.000 1.036 143 E CA 0.424 56.849 56.400 0.042 0.000 0.876 143 E CB 1.093 30.826 29.700 0.055 0.000 1.009 143 E HN 0.459 nan 8.360 nan 0.000 0.416 144 T N -1.831 112.748 114.554 0.043 0.000 3.018 144 T HA 0.198 4.551 4.350 0.005 0.000 0.246 144 T C 0.442 175.174 174.700 0.054 0.000 1.026 144 T CA -0.198 61.928 62.100 0.044 0.000 1.081 144 T CB 0.350 69.245 68.868 0.045 0.000 0.970 144 T HN 0.151 nan 8.240 nan 0.000 0.475 145 V N 2.123 122.074 119.914 0.063 0.000 2.531 145 V HA 0.720 4.843 4.120 0.005 0.000 0.301 145 V C -0.888 175.251 176.094 0.075 0.000 1.034 145 V CA -0.867 61.478 62.300 0.076 0.000 0.865 145 V CB 1.896 33.774 31.823 0.092 0.000 0.995 145 V HN 0.261 nan 8.190 nan 0.000 0.424 146 V N 2.742 122.703 119.914 0.079 0.000 2.876 146 V HA 0.671 4.794 4.120 0.005 0.000 0.312 146 V C -0.093 176.059 176.094 0.095 0.000 1.085 146 V CA -0.546 61.805 62.300 0.084 0.000 0.945 146 V CB 2.409 34.283 31.823 0.086 0.000 1.017 146 V HN 0.876 nan 8.190 nan 0.000 0.428 147 S N 1.726 117.486 115.700 0.101 0.000 2.509 147 S HA 0.600 5.073 4.470 0.005 0.000 0.297 147 S C 0.901 175.580 174.600 0.131 0.000 1.118 147 S CA 0.194 58.465 58.200 0.119 0.000 1.074 147 S CB 1.560 64.826 63.200 0.110 0.000 1.038 147 S HN 1.151 nan 8.310 nan 0.000 0.498 148 G N 2.161 111.065 108.800 0.173 0.000 3.233 148 G HA2 0.517 4.480 3.960 0.005 0.000 0.227 148 G HA3 0.517 4.480 3.960 0.005 0.000 0.227 148 G C 0.795 175.860 174.900 0.276 0.000 1.175 148 G CA 0.376 45.581 45.100 0.174 0.000 0.781 148 G HN 1.632 nan 8.290 nan 0.000 0.542 149 A N -0.366 122.596 122.820 0.236 0.000 6.088 149 A HA 0.087 4.409 4.320 0.005 0.000 0.261 149 A C 0.799 178.539 177.584 0.261 0.000 2.138 149 A CA 0.823 52.987 52.037 0.213 0.000 0.708 149 A CB -1.611 17.490 19.000 0.169 0.000 1.068 149 A HN 1.984 nan 8.150 nan 0.000 0.364 150 S N -1.245 114.549 115.700 0.156 0.000 2.648 150 S HA 0.690 5.163 4.470 0.005 0.000 0.305 150 S C 1.197 175.828 174.600 0.051 0.000 1.094 150 S CA 0.607 58.785 58.200 -0.035 0.000 0.983 150 S CB 1.641 64.827 63.200 -0.023 0.000 1.101 150 S HN 2.410 nan 8.310 nan 0.000 0.514 151 S N 1.183 116.832 115.700 -0.085 0.000 2.374 151 S HA -0.178 4.295 4.470 0.005 0.000 0.227 151 S C 1.640 176.269 174.600 0.050 0.000 1.037 151 S CA 1.927 60.253 58.200 0.210 0.000 1.024 151 S CB -1.725 61.663 63.200 0.313 0.000 0.861 151 S HN 0.809 nan 8.310 nan 0.000 0.456 152 T N 2.058 116.631 114.554 0.032 0.000 2.777 152 T HA -0.056 4.297 4.350 0.005 0.000 0.266 152 T C 2.036 176.635 174.700 -0.169 0.000 1.040 152 T CA 1.793 63.791 62.100 -0.170 0.000 1.141 152 T CB -1.026 67.885 68.868 0.071 0.000 0.868 152 T HN 0.596 nan 8.240 nan 0.000 0.444 153 T N 2.647 117.177 114.554 -0.040 0.000 2.720 153 T HA -0.127 4.225 4.350 0.005 0.000 0.268 153 T C 1.982 176.665 174.700 -0.029 0.000 1.037 153 T CA 1.000 63.090 62.100 -0.018 0.000 1.144 153 T CB -0.384 68.505 68.868 0.035 0.000 0.864 153 T HN 0.402 nan 8.240 nan 0.000 0.444 154 N N 1.146 119.855 118.700 0.016 0.000 2.166 154 N HA -0.106 4.637 4.740 0.005 0.000 0.186 154 N C 2.298 177.773 175.510 -0.058 0.000 1.019 154 N CA 1.614 54.681 53.050 0.028 0.000 0.856 154 N CB -0.237 38.333 38.487 0.139 0.000 0.993 154 N HN 0.540 nan 8.380 nan 0.000 0.426 155 S N 0.861 116.419 115.700 -0.237 0.000 2.382 155 S HA -0.104 4.368 4.470 0.005 0.000 0.228 155 S C 1.967 176.477 174.600 -0.151 0.000 1.027 155 S CA 0.649 58.673 58.200 -0.293 0.000 0.991 155 S CB -0.320 62.341 63.200 -0.898 0.000 0.823 155 S HN 0.217 nan 8.310 nan 0.000 0.469 156 L N 1.559 122.688 121.223 -0.155 0.000 2.168 156 L HA 0.473 4.816 4.340 0.005 0.000 0.203 156 L C 2.641 179.446 176.870 -0.108 0.000 1.078 156 L CA 1.316 56.096 54.840 -0.099 0.000 0.780 156 L CB -1.225 40.786 42.059 -0.081 0.000 0.939 156 L HN 0.288 nan 8.230 nan 0.000 0.451 157 A N 1.171 123.925 122.820 -0.111 0.000 1.873 157 A HA -0.115 4.208 4.320 0.005 0.000 0.218 157 A C -0.085 177.379 177.584 -0.199 0.000 1.193 157 A CA 2.130 54.097 52.037 -0.116 0.000 0.629 157 A CB -2.253 16.698 19.000 -0.080 0.000 0.826 157 A HN 0.501 nan 8.150 nan 0.000 0.447 158 P HA -0.057 nan 4.420 nan 0.000 0.220 158 P C 1.531 178.436 177.300 -0.659 0.000 1.148 158 P CA 1.236 63.979 63.100 -0.594 0.000 0.803 158 P CB -0.176 30.933 31.700 -0.985 0.000 0.782 159 V N 0.933 120.581 119.914 -0.444 0.000 2.323 159 V HA -0.148 3.975 4.120 0.005 0.000 0.244 159 V C 2.818 178.874 176.094 -0.063 0.000 1.041 159 V CA 2.091 64.304 62.300 -0.146 0.000 1.025 159 V CB -1.688 30.188 31.823 0.088 0.000 0.656 159 V HN 0.083 nan 8.190 nan 0.000 0.451 160 A N -0.195 122.583 122.820 -0.070 0.000 1.972 160 A HA -0.255 4.067 4.320 0.005 0.000 0.219 160 A C 2.309 179.870 177.584 -0.039 0.000 1.169 160 A CA 2.171 54.188 52.037 -0.034 0.000 0.635 160 A CB -0.440 18.539 19.000 -0.036 0.000 0.810 160 A HN 0.535 nan 8.150 nan 0.000 0.446 161 K N -0.389 119.960 120.400 -0.086 0.000 2.025 161 K HA -0.073 4.250 4.320 0.005 0.000 0.207 161 K C 1.826 178.398 176.600 -0.047 0.000 1.049 161 K CA 1.538 57.780 56.287 -0.076 0.000 0.933 161 K CB -0.276 32.156 32.500 -0.113 0.000 0.714 161 K HN 0.194 nan 8.250 nan 0.000 0.438 162 V N 1.807 121.692 119.914 -0.049 0.000 2.287 162 V HA -0.276 3.847 4.120 0.005 0.000 0.248 162 V C 2.342 178.491 176.094 0.092 0.000 1.053 162 V CA 1.726 64.029 62.300 0.005 0.000 1.027 162 V CB -0.381 31.458 31.823 0.026 0.000 0.646 162 V HN 0.335 nan 8.190 nan 0.000 0.447 163 L N 0.110 121.409 121.223 0.126 0.000 2.012 163 L HA -0.245 4.098 4.340 0.005 0.000 0.210 163 L C 2.461 179.456 176.870 0.208 0.000 1.073 163 L CA 2.306 57.287 54.840 0.235 0.000 0.748 163 L CB -0.742 41.388 42.059 0.118 0.000 0.891 163 L HN 0.435 nan 8.230 nan 0.000 0.431 164 N N -0.155 118.598 118.700 0.088 0.000 2.106 164 N HA -0.197 4.545 4.740 0.005 0.000 0.188 164 N C 1.500 177.020 175.510 0.017 0.000 1.029 164 N CA 1.569 54.650 53.050 0.051 0.000 0.848 164 N CB -0.040 38.456 38.487 0.015 0.000 1.007 164 N HN 0.182 nan 8.380 nan 0.000 0.423 165 D N -0.044 120.346 120.400 -0.017 0.000 2.117 165 D HA -0.110 4.532 4.640 0.005 0.000 0.197 165 D C 0.902 177.128 176.300 -0.124 0.000 0.987 165 D CA 1.124 55.086 54.000 -0.062 0.000 0.829 165 D CB -0.330 40.427 40.800 -0.071 0.000 0.961 165 D HN 0.379 nan 8.370 nan 0.000 0.460 166 D N -1.641 118.642 120.400 -0.195 0.000 2.346 166 D HA 0.051 4.694 4.640 0.005 0.000 0.206 166 D C 0.982 176.813 176.300 -0.781 0.000 1.001 166 D CA 0.362 54.042 54.000 -0.534 0.000 0.871 166 D CB 0.167 40.524 40.800 -0.738 0.000 0.943 166 D HN 0.233 nan 8.370 nan 0.000 0.518 167 F N -0.728 119.213 119.950 -0.015 0.000 2.876 167 F HA 0.331 4.861 4.527 0.006 0.000 0.344 167 F C 0.886 176.682 175.800 -0.008 0.000 1.029 167 F CA 0.053 58.048 58.000 -0.008 0.000 1.154 167 F CB 0.729 39.727 39.000 -0.003 0.000 1.040 167 F HN -0.128 nan 8.300 nan 0.000 0.576 168 G N 2.630 111.506 108.800 0.128 0.000 3.316 168 G HA2 -0.150 3.812 3.960 0.005 0.000 0.445 168 G HA3 -0.150 3.812 3.960 0.005 0.000 0.445 168 G C -0.959 173.991 174.900 0.083 0.000 1.002 168 G CA -0.651 44.494 45.100 0.076 0.000 0.818 168 G HN 0.231 nan 8.290 nan 0.000 0.404 169 L N 4.055 125.313 121.223 0.060 0.000 2.313 169 L HA 0.597 4.940 4.340 0.005 0.000 0.282 169 L C 1.208 178.094 176.870 0.027 0.000 1.092 169 L CA 0.109 54.976 54.840 0.044 0.000 0.831 169 L CB 1.455 43.535 42.059 0.034 0.000 1.159 169 L HN 0.396 nan 8.230 nan 0.000 0.442 170 V N 3.988 123.916 119.914 0.023 0.000 2.341 170 V HA 0.151 4.273 4.120 0.005 0.000 0.240 170 V C 0.492 176.591 176.094 0.009 0.000 1.035 170 V CA 1.219 63.528 62.300 0.015 0.000 1.033 170 V CB -0.512 31.319 31.823 0.013 0.000 0.678 170 V HN 0.943 nan 8.190 nan 0.000 0.464 171 E N -1.213 118.991 120.200 0.007 0.000 2.396 171 E HA 0.590 4.943 4.350 0.005 0.000 0.280 171 E C -0.692 175.909 176.600 0.002 0.000 1.065 171 E CA -0.448 55.954 56.400 0.004 0.000 0.831 171 E CB 1.788 31.489 29.700 0.002 0.000 1.272 171 E HN 0.223 nan 8.360 nan 0.000 0.443 172 G N 0.582 109.382 108.800 0.000 0.000 2.660 172 G HA2 0.597 4.559 3.960 0.005 0.000 0.290 172 G HA3 0.597 4.559 3.960 0.005 0.000 0.290 172 G C -1.600 173.298 174.900 -0.003 0.000 1.432 172 G CA -0.892 44.207 45.100 -0.002 0.000 0.807 172 G HN 0.365 nan 8.290 nan 0.000 0.485 173 L N 0.477 121.697 121.223 -0.005 0.000 2.354 173 L HA 0.740 5.083 4.340 0.005 0.000 0.264 173 L C -0.273 176.594 176.870 -0.006 0.000 1.008 173 L CA -0.871 53.966 54.840 -0.005 0.000 0.819 173 L CB 2.561 44.616 42.059 -0.006 0.000 1.339 173 L HN 0.574 nan 8.230 nan 0.000 0.420 174 M N 1.231 120.829 119.600 -0.004 0.000 2.530 174 M HA 0.581 5.064 4.480 0.005 0.000 0.307 174 M C -1.585 174.716 176.300 0.001 0.000 1.161 174 M CA -0.094 55.205 55.300 -0.003 0.000 0.903 174 M CB 2.432 35.032 32.600 0.000 0.000 1.711 174 M HN 0.537 nan 8.290 nan 0.000 0.451 175 T N 2.005 116.559 114.554 0.001 0.000 2.879 175 T HA 0.325 4.678 4.350 0.005 0.000 0.290 175 T C -0.914 173.803 174.700 0.029 0.000 0.993 175 T CA -0.404 61.702 62.100 0.011 0.000 0.975 175 T CB 1.600 70.467 68.868 -0.001 0.000 0.981 175 T HN 0.701 nan 8.240 nan 0.000 0.439 176 T N 3.528 118.126 114.554 0.072 0.000 2.733 176 T HA 0.502 4.854 4.350 0.005 0.000 0.294 176 T C -0.105 174.665 174.700 0.117 0.000 0.956 176 T CA -0.648 61.532 62.100 0.133 0.000 0.987 176 T CB -0.397 68.636 68.868 0.275 0.000 0.920 176 T HN 0.333 nan 8.240 nan 0.000 0.470 177 I N 7.040 127.642 120.570 0.054 0.000 2.347 177 I HA 0.264 4.437 4.170 0.005 0.000 0.294 177 I C 0.641 176.795 176.117 0.062 0.000 1.090 177 I CA -0.108 61.219 61.300 0.045 0.000 1.314 177 I CB -0.048 37.945 38.000 -0.011 0.000 1.423 177 I HN 0.565 nan 8.210 nan 0.000 0.503 178 H N 5.807 124.875 119.070 -0.004 0.000 2.495 178 H HA 0.695 5.254 4.556 0.005 0.000 0.348 178 H C -0.504 174.809 175.328 -0.025 0.000 1.113 178 H CA -0.918 55.114 56.048 -0.027 0.000 1.195 178 H CB 1.904 31.679 29.762 0.022 0.000 1.521 178 H HN 0.636 nan 8.280 nan 0.000 0.509 179 A N 4.222 127.038 122.820 -0.006 0.000 2.466 179 A HA 0.173 4.495 4.320 0.005 0.000 0.238 179 A C -0.488 177.203 177.584 0.178 0.000 1.074 179 A CA -0.225 51.813 52.037 0.002 0.000 0.774 179 A CB -0.427 18.459 19.000 -0.190 0.000 1.015 179 A HN 0.677 nan 8.150 nan 0.000 0.498 180 Y N 0.417 120.785 120.300 0.114 0.000 2.379 180 Y HA 0.519 5.072 4.550 0.004 0.000 0.337 180 Y C 0.662 176.614 175.900 0.088 0.000 1.238 180 Y CA -0.289 57.863 58.100 0.085 0.000 1.405 180 Y CB 0.050 38.537 38.460 0.045 0.000 1.310 180 Y HN 0.733 nan 8.280 nan 0.000 0.569 181 T N -1.372 113.325 114.554 0.238 0.000 2.910 181 T HA 0.511 4.864 4.350 0.005 0.000 0.287 181 T C 1.109 175.920 174.700 0.185 0.000 1.050 181 T CA -0.570 61.623 62.100 0.155 0.000 1.011 181 T CB 1.241 70.173 68.868 0.106 0.000 1.195 181 T HN 0.903 nan 8.240 nan 0.000 0.540 182 G N 0.328 109.209 108.800 0.135 0.000 2.498 182 G HA2 -0.110 3.852 3.960 0.005 0.000 0.219 182 G HA3 -0.110 3.852 3.960 0.005 0.000 0.219 182 G C 0.939 175.913 174.900 0.122 0.000 1.119 182 G CA 0.851 46.028 45.100 0.130 0.000 0.766 182 G HN 0.955 nan 8.290 nan 0.000 0.552 183 D N -0.326 120.145 120.400 0.119 0.000 2.325 183 D HA 0.029 4.672 4.640 0.005 0.000 0.225 183 D C 0.591 177.016 176.300 0.210 0.000 1.096 183 D CA -0.052 54.037 54.000 0.149 0.000 0.844 183 D CB 0.086 40.961 40.800 0.126 0.000 0.925 183 D HN 0.288 nan 8.370 nan 0.000 0.513 184 Q N 0.309 120.197 119.800 0.146 0.000 2.214 184 Q HA 0.293 4.636 4.340 0.005 0.000 0.251 184 Q C -0.378 175.681 176.000 0.099 0.000 0.936 184 Q CA -0.822 55.044 55.803 0.105 0.000 0.894 184 Q CB 1.290 30.068 28.738 0.066 0.000 1.252 184 Q HN 0.005 nan 8.270 nan 0.000 0.448 185 N N 0.217 118.965 118.700 0.080 0.000 2.530 185 N HA 0.097 4.839 4.740 0.005 0.000 0.277 185 N C 0.444 175.948 175.510 -0.011 0.000 1.168 185 N CA 0.068 53.150 53.050 0.053 0.000 0.979 185 N CB 1.155 39.681 38.487 0.065 0.000 1.141 185 N HN 0.522 nan 8.380 nan 0.000 0.459 186 T N 0.446 114.992 114.554 -0.012 0.000 2.737 186 T HA -0.051 4.302 4.350 0.005 0.000 0.265 186 T C 0.576 175.245 174.700 -0.052 0.000 1.038 186 T CA 1.230 63.303 62.100 -0.045 0.000 1.144 186 T CB 0.084 68.941 68.868 -0.018 0.000 0.866 186 T HN 0.397 nan 8.240 nan 0.000 0.434 187 Q N 1.126 120.911 119.800 -0.025 0.000 2.399 187 Q HA 0.300 4.642 4.340 0.005 0.000 0.276 187 Q C -1.197 174.796 176.000 -0.011 0.000 1.098 187 Q CA -0.723 55.067 55.803 -0.022 0.000 0.827 187 Q CB 1.158 29.888 28.738 -0.013 0.000 1.386 187 Q HN 0.219 nan 8.270 nan 0.000 0.443 188 D N 1.364 121.756 120.400 -0.013 0.000 2.570 188 D HA 0.265 4.907 4.640 0.005 0.000 0.243 188 D C -0.544 175.761 176.300 0.008 0.000 1.171 188 D CA 0.768 54.766 54.000 -0.003 0.000 0.879 188 D CB 0.272 41.068 40.800 -0.006 0.000 1.143 188 D HN 0.557 nan 8.370 nan 0.000 0.511 189 A N 3.607 126.440 122.820 0.022 0.000 2.601 189 A HA 0.586 4.909 4.320 0.005 0.000 0.291 189 A C -2.817 174.796 177.584 0.048 0.000 1.075 189 A CA -1.419 50.635 52.037 0.029 0.000 0.671 189 A CB 1.025 20.041 19.000 0.026 0.000 1.277 189 A HN 0.230 nan 8.150 nan 0.000 0.417 190 P HA 0.041 nan 4.420 nan 0.000 0.263 190 P C -0.779 176.571 177.300 0.083 0.000 1.175 190 P CA 0.653 63.785 63.100 0.053 0.000 0.761 190 P CB 0.097 31.813 31.700 0.027 0.000 0.794 191 H N 3.463 122.535 119.070 0.002 0.000 2.458 191 H HA 0.231 4.790 4.556 0.005 0.000 0.330 191 H C 1.260 176.592 175.328 0.007 0.000 1.111 191 H CA -0.585 55.465 56.048 0.003 0.000 1.245 191 H CB 1.043 30.804 29.762 -0.003 0.000 1.456 191 H HN 0.352 nan 8.280 nan 0.000 0.488 192 R N 2.480 122.692 120.500 -0.481 0.000 2.103 192 R HA -0.110 4.232 4.340 0.005 0.000 0.242 192 R C 1.480 177.702 176.300 -0.130 0.000 1.142 192 R CA 1.378 57.321 56.100 -0.262 0.000 0.960 192 R CB 0.213 30.356 30.300 -0.262 0.000 0.858 192 R HN 0.549 nan 8.270 nan 0.000 0.439 193 K N -0.928 119.414 120.400 -0.097 0.000 2.487 193 K HA 0.024 4.346 4.320 0.005 0.000 0.192 193 K C 0.619 177.307 176.600 0.147 0.000 1.027 193 K CA 0.743 57.084 56.287 0.090 0.000 1.054 193 K CB 0.731 33.322 32.500 0.151 0.000 0.824 193 K HN 0.504 nan 8.250 nan 0.000 0.510 194 G N 2.593 111.502 108.800 0.182 0.000 2.143 194 G HA2 -0.226 3.736 3.960 0.005 0.000 0.248 194 G HA3 -0.226 3.736 3.960 0.005 0.000 0.248 194 G C -0.286 174.666 174.900 0.087 0.000 0.991 194 G CA 0.285 45.453 45.100 0.112 0.000 0.689 194 G HN 0.396 nan 8.290 nan 0.000 0.522 195 D N 0.400 120.860 120.400 0.101 0.000 2.339 195 D HA 0.310 4.952 4.640 0.005 0.000 0.241 195 D C 1.430 177.674 176.300 -0.093 0.000 1.183 195 D CA -0.367 53.597 54.000 -0.059 0.000 0.859 195 D CB 0.496 41.181 40.800 -0.192 0.000 1.067 195 D HN 0.316 nan 8.370 nan 0.000 0.484 196 K N 2.693 123.062 120.400 -0.051 0.000 2.504 196 K HA 0.002 4.324 4.320 0.005 0.000 0.195 196 K C 1.542 178.107 176.600 -0.058 0.000 1.036 196 K CA 0.481 56.746 56.287 -0.036 0.000 0.984 196 K CB 0.711 33.200 32.500 -0.019 0.000 0.788 196 K HN 0.337 nan 8.250 nan 0.000 0.488 197 R N -0.004 120.440 120.500 -0.094 0.000 2.103 197 R HA 0.138 4.481 4.340 0.005 0.000 0.212 197 R C 2.043 178.263 176.300 -0.134 0.000 1.107 197 R CA 0.148 56.193 56.100 -0.093 0.000 1.025 197 R CB 0.069 30.323 30.300 -0.078 0.000 0.929 197 R HN -0.001 nan 8.270 nan 0.000 0.456 198 R N 0.817 121.172 120.500 -0.241 0.000 2.249 198 R HA -0.051 4.292 4.340 0.005 0.000 0.230 198 R C 1.979 178.131 176.300 -0.247 0.000 1.121 198 R CA 1.081 56.974 56.100 -0.345 0.000 0.997 198 R CB -0.216 29.670 30.300 -0.689 0.000 0.867 198 R HN 0.182 nan 8.270 nan 0.000 0.465 199 A N 1.163 123.889 122.820 -0.158 0.000 2.125 199 A HA -0.079 4.244 4.320 0.005 0.000 0.219 199 A C 0.732 178.316 177.584 0.000 0.000 1.156 199 A CA 0.831 52.871 52.037 0.005 0.000 0.671 199 A CB -0.040 18.976 19.000 0.027 0.000 0.794 199 A HN 0.031 nan 8.150 nan 0.000 0.459 200 R N -0.538 119.942 120.500 -0.035 0.000 2.500 200 R HA 0.529 4.871 4.340 0.005 0.000 0.277 200 R C 0.209 176.482 176.300 -0.045 0.000 1.026 200 R CA 0.022 56.102 56.100 -0.033 0.000 1.058 200 R CB 0.155 30.432 30.300 -0.038 0.000 1.078 200 R HN 0.197 nan 8.270 nan 0.000 0.509 201 A N 1.609 124.400 122.820 -0.049 0.000 2.563 201 A HA 0.158 4.481 4.320 0.005 0.000 0.256 201 A C 1.364 178.876 177.584 -0.120 0.000 1.056 201 A CA 0.796 52.786 52.037 -0.077 0.000 0.775 201 A CB -0.158 18.802 19.000 -0.067 0.000 0.973 201 A HN 0.852 nan 8.150 nan 0.000 0.516 202 A N 3.241 125.945 122.820 -0.193 0.000 1.898 202 A HA 0.209 4.532 4.320 0.005 0.000 0.216 202 A C 2.041 179.381 177.584 -0.406 0.000 1.181 202 A CA 1.789 53.651 52.037 -0.292 0.000 0.620 202 A CB -0.418 18.337 19.000 -0.410 0.000 0.819 202 A HN 1.783 nan 8.150 nan 0.000 0.442 203 A N -1.215 121.325 122.820 -0.468 0.000 2.337 203 A HA 0.300 4.623 4.320 0.005 0.000 0.227 203 A C 1.036 178.544 177.584 -0.128 0.000 1.259 203 A CA 0.258 52.075 52.037 -0.365 0.000 0.870 203 A CB 0.016 18.808 19.000 -0.346 0.000 0.927 203 A HN 0.315 nan 8.150 nan 0.000 0.497 204 E N -0.283 119.854 120.200 -0.105 0.000 2.676 204 E HA 0.162 4.515 4.350 0.005 0.000 0.222 204 E C -1.031 175.550 176.600 -0.031 0.000 0.968 204 E CA 0.030 56.399 56.400 -0.052 0.000 1.090 204 E CB 0.238 29.907 29.700 -0.051 0.000 1.066 204 E HN 0.669 nan 8.360 nan 0.000 0.496 205 N N -0.010 118.673 118.700 -0.028 0.000 2.308 205 N HA 0.367 5.110 4.740 0.005 0.000 0.283 205 N C -0.968 174.544 175.510 0.005 0.000 1.105 205 N CA -0.524 52.517 53.050 -0.015 0.000 0.840 205 N CB 2.311 40.782 38.487 -0.026 0.000 1.633 205 N HN -0.137 nan 8.380 nan 0.000 0.476 206 I N 2.344 122.919 120.570 0.008 0.000 2.379 206 I HA 0.267 4.439 4.170 0.005 0.000 0.290 206 I C -0.402 175.717 176.117 0.004 0.000 1.063 206 I CA 0.085 61.394 61.300 0.015 0.000 1.351 206 I CB 0.225 38.233 38.000 0.013 0.000 1.410 206 I HN 0.340 nan 8.210 nan 0.000 0.505 207 I N 8.862 129.435 120.570 0.006 0.000 2.437 207 I HA 0.304 4.477 4.170 0.005 0.000 0.279 207 I C -2.355 173.753 176.117 -0.015 0.000 1.028 207 I CA -2.094 59.199 61.300 -0.012 0.000 1.142 207 I CB 1.332 39.319 38.000 -0.023 0.000 1.266 207 I HN 0.225 nan 8.210 nan 0.000 0.461 208 P HA 0.091 nan 4.420 nan 0.000 0.266 208 P C -0.836 176.443 177.300 -0.035 0.000 1.195 208 P CA 0.197 63.285 63.100 -0.020 0.000 0.768 208 P CB 0.493 32.182 31.700 -0.018 0.000 0.838 209 N N -0.246 118.431 118.700 -0.038 0.000 2.710 209 N HA 0.343 5.086 4.740 0.005 0.000 0.257 209 N C -1.210 174.272 175.510 -0.048 0.000 1.327 209 N CA -0.497 52.520 53.050 -0.055 0.000 0.861 209 N CB 1.172 39.611 38.487 -0.080 0.000 1.532 209 N HN 0.301 nan 8.380 nan 0.000 0.499 210 S N -0.111 115.559 115.700 -0.050 0.000 2.632 210 S HA 0.724 5.197 4.470 0.005 0.000 0.267 210 S C -0.170 174.406 174.600 -0.042 0.000 1.276 210 S CA -0.272 57.906 58.200 -0.037 0.000 0.998 210 S CB 1.447 64.628 63.200 -0.031 0.000 0.953 210 S HN 0.588 nan 8.310 nan 0.000 0.547 211 T N -0.545 113.993 114.554 -0.025 0.000 3.159 211 T HA 0.520 4.872 4.350 0.005 0.000 0.343 211 T C 0.696 175.392 174.700 -0.007 0.000 1.364 211 T CA -0.111 61.977 62.100 -0.019 0.000 1.102 211 T CB 0.808 69.671 68.868 -0.010 0.000 1.263 211 T HN 0.926 nan 8.240 nan 0.000 0.477 212 G N 1.586 110.383 108.800 -0.005 0.000 2.813 212 G HA2 0.330 4.293 3.960 0.005 0.000 0.209 212 G HA3 0.330 4.293 3.960 0.005 0.000 0.209 212 G C 1.633 176.535 174.900 0.003 0.000 1.150 212 G CA 0.845 45.945 45.100 -0.001 0.000 0.785 212 G HN 1.058 nan 8.290 nan 0.000 0.535 213 A N 1.571 124.394 122.820 0.006 0.000 1.884 213 A HA 0.036 4.359 4.320 0.005 0.000 0.219 213 A C 2.789 180.373 177.584 -0.001 0.000 1.197 213 A CA 2.592 54.633 52.037 0.005 0.000 0.637 213 A CB -0.908 18.095 19.000 0.006 0.000 0.827 213 A HN 0.796 nan 8.150 nan 0.000 0.450 214 A N -1.257 121.563 122.820 -0.001 0.000 1.929 214 A HA -0.070 4.253 4.320 0.005 0.000 0.216 214 A C 2.130 179.712 177.584 -0.003 0.000 1.176 214 A CA 1.902 53.936 52.037 -0.004 0.000 0.628 214 A CB -0.345 18.654 19.000 -0.003 0.000 0.816 214 A HN 0.547 nan 8.150 nan 0.000 0.444 215 K N -0.443 119.956 120.400 -0.001 0.000 2.062 215 K HA 0.096 4.419 4.320 0.005 0.000 0.205 215 K C 1.147 177.748 176.600 0.002 0.000 1.051 215 K CA 0.971 57.258 56.287 0.000 0.000 0.941 215 K CB -0.137 32.363 32.500 0.000 0.000 0.719 215 K HN 0.343 nan 8.250 nan 0.000 0.440 216 A N 0.800 123.623 122.820 0.004 0.000 3.163 216 A HA 0.161 4.484 4.320 0.005 0.000 0.283 216 A C 0.874 178.462 177.584 0.007 0.000 1.412 216 A CA -0.125 51.916 52.037 0.008 0.000 1.053 216 A CB -0.304 18.704 19.000 0.013 0.000 1.082 216 A HN 0.350 nan 8.150 nan 0.000 0.639 217 I N -1.062 119.508 120.570 0.001 0.000 3.265 217 I HA 0.180 4.352 4.170 0.005 0.000 0.282 217 I C 2.011 178.124 176.117 -0.006 0.000 1.207 217 I CA 1.304 62.601 61.300 -0.005 0.000 1.449 217 I CB 0.044 38.037 38.000 -0.012 0.000 1.121 217 I HN 0.304 nan 8.210 nan 0.000 0.442 218 G N 0.375 109.173 108.800 -0.003 0.000 2.559 218 G HA2 -0.193 3.770 3.960 0.005 0.000 0.216 218 G HA3 -0.193 3.770 3.960 0.005 0.000 0.216 218 G C 1.642 176.542 174.900 -0.001 0.000 1.126 218 G CA 0.462 45.559 45.100 -0.004 0.000 0.778 218 G HN 0.342 nan 8.290 nan 0.000 0.543 219 K N -0.353 120.050 120.400 0.004 0.000 2.167 219 K HA 0.089 4.412 4.320 0.005 0.000 0.203 219 K C 2.379 178.982 176.600 0.006 0.000 1.052 219 K CA 0.570 56.863 56.287 0.009 0.000 0.956 219 K CB 0.142 32.654 32.500 0.019 0.000 0.735 219 K HN 0.234 nan 8.250 nan 0.000 0.451 220 V N 1.136 121.051 119.914 0.002 0.000 2.500 220 V HA 0.007 4.130 4.120 0.005 0.000 0.243 220 V C 1.044 177.123 176.094 -0.025 0.000 1.039 220 V CA 0.943 63.238 62.300 -0.008 0.000 1.053 220 V CB -0.032 31.787 31.823 -0.008 0.000 0.695 220 V HN 0.165 nan 8.190 nan 0.000 0.463 221 I N 0.638 121.194 120.570 -0.024 0.000 2.595 221 I HA 0.261 4.434 4.170 0.005 0.000 0.275 221 I C -2.059 174.045 176.117 -0.022 0.000 1.092 221 I CA -1.603 59.678 61.300 -0.031 0.000 1.145 221 I CB 1.748 39.726 38.000 -0.038 0.000 1.276 221 I HN 0.072 nan 8.210 nan 0.000 0.497 222 P HA -0.217 nan 4.420 nan 0.000 0.216 222 P C 1.399 178.691 177.300 -0.013 0.000 1.150 222 P CA 1.238 64.330 63.100 -0.013 0.000 0.837 222 P CB 0.120 31.812 31.700 -0.013 0.000 0.786 223 E N 0.749 120.939 120.200 -0.017 0.000 2.409 223 E HA -0.140 4.213 4.350 0.005 0.000 0.198 223 E C 1.441 178.034 176.600 -0.011 0.000 1.024 223 E CA 0.974 57.365 56.400 -0.015 0.000 0.861 223 E CB -0.876 28.813 29.700 -0.019 0.000 0.788 223 E HN 0.431 nan 8.360 nan 0.000 0.521 224 I N -1.210 119.353 120.570 -0.011 0.000 3.927 224 I HA 0.306 4.479 4.170 0.005 0.000 0.332 224 I C -0.097 176.017 176.117 -0.006 0.000 1.485 224 I CA -0.829 60.467 61.300 -0.007 0.000 1.131 224 I CB 0.111 38.107 38.000 -0.008 0.000 1.092 224 I HN -0.324 nan 8.210 nan 0.000 0.410 225 D N 2.485 122.882 120.400 -0.006 0.000 2.531 225 D HA 0.245 4.888 4.640 0.005 0.000 0.239 225 D C 1.524 177.823 176.300 -0.002 0.000 1.144 225 D CA 2.069 56.067 54.000 -0.004 0.000 0.869 225 D CB 0.730 41.529 40.800 -0.003 0.000 1.160 225 D HN 0.601 nan 8.370 nan 0.000 0.484 226 G N 3.728 112.527 108.800 -0.001 0.000 2.179 226 G HA2 -0.341 3.622 3.960 0.005 0.000 0.260 226 G HA3 -0.341 3.622 3.960 0.005 0.000 0.260 226 G C 1.086 175.986 174.900 -0.001 0.000 0.977 226 G CA 0.593 45.693 45.100 -0.001 0.000 0.641 226 G HN 0.585 nan 8.290 nan 0.000 0.533 227 K N -0.591 119.808 120.400 -0.001 0.000 2.379 227 K HA 0.428 4.751 4.320 0.005 0.000 0.194 227 K C 0.799 177.398 176.600 -0.000 0.000 1.031 227 K CA 0.273 56.560 56.287 0.000 0.000 1.037 227 K CB 0.376 32.877 32.500 0.001 0.000 0.824 227 K HN 0.398 nan 8.250 nan 0.000 0.516 228 L N 0.409 121.631 121.223 -0.002 0.000 2.341 228 L HA 0.440 4.783 4.340 0.005 0.000 0.267 228 L C -0.791 176.077 176.870 -0.002 0.000 1.009 228 L CA -0.933 53.905 54.840 -0.002 0.000 0.819 228 L CB 1.757 43.814 42.059 -0.004 0.000 1.323 228 L HN -0.109 nan 8.230 nan 0.000 0.425 229 D N -0.323 120.075 120.400 -0.002 0.000 2.665 229 D HA 0.808 5.450 4.640 0.005 0.000 0.287 229 D C -0.737 175.562 176.300 -0.002 0.000 1.266 229 D CA 0.388 54.387 54.000 -0.002 0.000 0.830 229 D CB 2.578 43.376 40.800 -0.002 0.000 1.356 229 D HN 0.753 nan 8.370 nan 0.000 0.437 230 G N -1.497 107.302 108.800 -0.001 0.000 2.345 230 G HA2 0.554 4.517 3.960 0.005 0.000 0.285 230 G HA3 0.554 4.517 3.960 0.005 0.000 0.285 230 G C -0.673 174.228 174.900 0.000 0.000 1.297 230 G CA 0.135 45.234 45.100 -0.000 0.000 0.875 230 G HN 0.832 nan 8.290 nan 0.000 0.506 231 G N -1.504 107.298 108.800 0.003 0.000 3.058 231 G HA2 1.020 4.982 3.960 0.005 0.000 0.282 231 G HA3 1.020 4.982 3.960 0.005 0.000 0.282 231 G C -0.784 174.124 174.900 0.014 0.000 1.248 231 G CA 0.491 45.592 45.100 0.002 0.000 0.822 231 G HN 2.099 nan 8.290 nan 0.000 0.579 232 A N -0.934 121.889 122.820 0.005 0.000 2.498 232 A HA 0.773 5.096 4.320 0.005 0.000 0.298 232 A C -1.358 176.234 177.584 0.012 0.000 1.075 232 A CA -0.535 51.515 52.037 0.020 0.000 0.714 232 A CB 2.058 21.051 19.000 -0.012 0.000 1.299 232 A HN 0.336 nan 8.150 nan 0.000 0.407 233 Q N 1.899 121.720 119.800 0.036 0.000 2.357 233 Q HA 0.331 4.674 4.340 0.005 0.000 0.266 233 Q C -0.858 175.180 176.000 0.062 0.000 1.021 233 Q CA -0.576 55.246 55.803 0.032 0.000 0.784 233 Q CB 1.740 30.495 28.738 0.028 0.000 1.243 233 Q HN 0.617 nan 8.270 nan 0.000 0.465 234 R N 1.388 121.916 120.500 0.046 0.000 2.340 234 R HA 0.416 4.759 4.340 0.005 0.000 0.300 234 R C 0.327 176.689 176.300 0.104 0.000 1.069 234 R CA -0.180 55.973 56.100 0.087 0.000 0.984 234 R CB 0.589 30.918 30.300 0.049 0.000 1.003 234 R HN 0.470 nan 8.270 nan 0.000 0.459 235 V N 0.425 120.427 119.914 0.146 0.000 3.102 235 V HA 0.572 4.694 4.120 0.005 0.000 0.312 235 V C -2.507 173.722 176.094 0.225 0.000 1.135 235 V CA -2.680 59.700 62.300 0.134 0.000 1.022 235 V CB 2.531 34.410 31.823 0.093 0.000 1.056 235 V HN 0.438 nan 8.190 nan 0.000 0.436 236 P HA 0.266 nan 4.420 nan 0.000 0.226 236 P C -0.399 177.064 177.300 0.273 0.000 1.783 236 P CA 0.238 63.516 63.100 0.297 0.000 0.980 236 P CB -0.241 31.539 31.700 0.134 0.000 1.967 237 V N -2.585 117.441 119.914 0.188 0.000 2.769 237 V HA 0.786 4.909 4.120 0.005 0.000 0.312 237 V C 1.046 176.966 176.094 -0.291 0.000 1.061 237 V CA -0.776 61.539 62.300 0.024 0.000 0.931 237 V CB 1.706 33.525 31.823 -0.006 0.000 1.010 237 V HN 0.042 nan 8.190 nan 0.000 0.433 238 A N 2.505 125.110 122.820 -0.360 0.000 2.016 238 A HA 0.390 4.713 4.320 0.005 0.000 0.217 238 A C 1.180 178.499 177.584 -0.442 0.000 1.162 238 A CA 1.496 53.134 52.037 -0.666 0.000 0.662 238 A CB -0.146 18.682 19.000 -0.286 0.000 0.812 238 A HN 1.189 nan 8.150 nan 0.000 0.450 239 T N -2.516 111.881 114.554 -0.262 0.000 2.840 239 T HA 0.539 4.891 4.350 0.005 0.000 0.317 239 T C -0.751 173.849 174.700 -0.166 0.000 1.401 239 T CA 0.642 62.622 62.100 -0.200 0.000 1.028 239 T CB 1.288 70.074 68.868 -0.137 0.000 1.317 239 T HN 1.914 nan 8.240 nan 0.000 0.495 240 G N 1.776 110.457 108.800 -0.199 0.000 3.067 240 G HA2 0.323 4.286 3.960 0.005 0.000 0.686 240 G HA3 0.323 4.286 3.960 0.005 0.000 0.686 240 G C -0.730 174.031 174.900 -0.231 0.000 1.119 240 G CA -0.139 44.855 45.100 -0.175 0.000 0.790 240 G HN 0.966 nan 8.290 nan 0.000 0.605 241 S N -0.224 115.278 115.700 -0.330 0.000 2.625 241 S HA 0.852 5.325 4.470 0.005 0.000 0.271 241 S C -1.250 173.182 174.600 -0.280 0.000 1.161 241 S CA -0.686 57.211 58.200 -0.504 0.000 0.820 241 S CB 2.081 64.531 63.200 -1.250 0.000 1.137 241 S HN 1.809 nan 8.310 nan 0.000 0.470 242 L N 1.530 122.648 121.223 -0.175 0.000 2.505 242 L HA 0.619 4.962 4.340 0.005 0.000 0.266 242 L C -1.050 175.810 176.870 -0.017 0.000 0.954 242 L CA 0.208 54.919 54.840 -0.215 0.000 0.852 242 L CB 1.968 43.623 42.059 -0.673 0.000 1.282 242 L HN 0.669 nan 8.230 nan 0.000 0.403 243 T N 3.917 118.503 114.554 0.054 0.000 2.767 243 T HA 0.453 4.806 4.350 0.005 0.000 0.288 243 T C -0.603 174.050 174.700 -0.078 0.000 0.963 243 T CA -0.349 61.771 62.100 0.033 0.000 1.019 243 T CB 0.729 69.612 68.868 0.025 0.000 0.923 243 T HN 0.545 nan 8.240 nan 0.000 0.468 244 E N 2.226 122.385 120.200 -0.067 0.000 2.166 244 E HA 0.484 4.836 4.350 0.005 0.000 0.275 244 E C -1.090 175.488 176.600 -0.037 0.000 0.941 244 E CA -0.881 55.473 56.400 -0.078 0.000 0.784 244 E CB 1.896 31.546 29.700 -0.083 0.000 1.115 244 E HN 0.224 nan 8.360 nan 0.000 0.399 245 L N 2.407 123.615 121.223 -0.026 0.000 2.349 245 L HA 0.401 4.744 4.340 0.005 0.000 0.278 245 L C -1.026 175.839 176.870 -0.008 0.000 0.996 245 L CA -0.109 54.727 54.840 -0.007 0.000 0.825 245 L CB 2.050 44.117 42.059 0.013 0.000 1.243 245 L HN 0.354 nan 8.230 nan 0.000 0.412 246 T N 5.152 119.699 114.554 -0.011 0.000 2.779 246 T HA 0.721 5.073 4.350 0.005 0.000 0.280 246 T C -0.661 174.032 174.700 -0.011 0.000 0.987 246 T CA -0.376 61.716 62.100 -0.014 0.000 0.966 246 T CB 1.260 70.118 68.868 -0.017 0.000 0.933 246 T HN 0.605 nan 8.240 nan 0.000 0.442 247 V N 0.845 120.750 119.914 -0.015 0.000 3.078 247 V HA 0.888 5.011 4.120 0.005 0.000 0.311 247 V C -0.824 175.259 176.094 -0.018 0.000 1.138 247 V CA -0.984 61.309 62.300 -0.012 0.000 1.007 247 V CB 1.934 33.752 31.823 -0.008 0.000 1.045 247 V HN 0.549 nan 8.190 nan 0.000 0.432 248 V N 3.949 123.858 119.914 -0.009 0.000 2.435 248 V HA 0.590 4.713 4.120 0.005 0.000 0.290 248 V C -0.021 176.074 176.094 0.002 0.000 1.030 248 V CA -0.351 61.944 62.300 -0.007 0.000 0.881 248 V CB 1.258 33.079 31.823 -0.002 0.000 0.983 248 V HN 0.819 nan 8.190 nan 0.000 0.445 249 L N 2.711 123.936 121.223 0.003 0.000 2.286 249 L HA 0.594 4.937 4.340 0.005 0.000 0.265 249 L C 1.117 178.014 176.870 0.045 0.000 1.012 249 L CA -0.713 54.147 54.840 0.034 0.000 0.818 249 L CB 1.766 43.841 42.059 0.027 0.000 1.337 249 L HN 0.532 nan 8.230 nan 0.000 0.438 250 E N 0.255 120.496 120.200 0.069 0.000 2.060 250 E HA -0.004 4.349 4.350 0.005 0.000 0.189 250 E C 0.337 176.977 176.600 0.067 0.000 0.974 250 E CA 0.458 56.892 56.400 0.056 0.000 0.808 250 E CB 0.200 29.929 29.700 0.049 0.000 0.768 250 E HN 0.375 nan 8.360 nan 0.000 0.453 251 K N 1.281 121.747 120.400 0.110 0.000 2.469 251 K HA -0.078 4.245 4.320 0.005 0.000 0.274 251 K C 1.104 177.763 176.600 0.098 0.000 0.983 251 K CA 0.261 56.624 56.287 0.127 0.000 0.974 251 K CB 0.611 33.257 32.500 0.243 0.000 0.913 251 K HN -0.059 nan 8.250 nan 0.000 0.493 252 Q N 0.969 120.814 119.800 0.075 0.000 2.387 252 Q HA 0.034 4.377 4.340 0.005 0.000 0.212 252 Q C -0.244 175.778 176.000 0.038 0.000 0.925 252 Q CA 1.087 56.918 55.803 0.046 0.000 0.901 252 Q CB 0.550 29.308 28.738 0.033 0.000 1.020 252 Q HN 0.553 nan 8.270 nan 0.000 0.545 253 D N 1.083 121.512 120.400 0.047 0.000 3.088 253 D HA 0.176 4.819 4.640 0.005 0.000 0.310 253 D C -0.550 175.775 176.300 0.041 0.000 1.351 253 D CA -0.107 53.914 54.000 0.034 0.000 0.921 253 D CB 0.880 41.699 40.800 0.031 0.000 1.045 253 D HN -0.136 nan 8.370 nan 0.000 0.504 254 V N 1.265 121.194 119.914 0.026 0.000 2.740 254 V HA 0.215 4.337 4.120 0.005 0.000 0.303 254 V C 1.144 177.227 176.094 -0.019 0.000 1.054 254 V CA 0.089 62.387 62.300 -0.002 0.000 1.106 254 V CB 1.146 32.891 31.823 -0.129 0.000 0.957 254 V HN 0.412 nan 8.190 nan 0.000 0.486 255 T N 0.585 115.137 114.554 -0.003 0.000 2.924 255 T HA 0.503 4.855 4.350 0.005 0.000 0.291 255 T C 0.858 175.557 174.700 -0.001 0.000 1.045 255 T CA -0.560 61.544 62.100 0.006 0.000 1.015 255 T CB 1.665 70.553 68.868 0.034 0.000 1.103 255 T HN 0.117 nan 8.240 nan 0.000 0.496 256 V N 1.588 121.509 119.914 0.013 0.000 2.250 256 V HA -0.211 3.912 4.120 0.005 0.000 0.250 256 V C 2.695 178.834 176.094 0.075 0.000 1.060 256 V CA 2.425 64.748 62.300 0.039 0.000 1.030 256 V CB -1.099 30.748 31.823 0.041 0.000 0.643 256 V HN 0.946 nan 8.190 nan 0.000 0.445 257 E N -0.111 120.133 120.200 0.072 0.000 2.097 257 E HA -0.259 4.094 4.350 0.005 0.000 0.196 257 E C 2.251 178.912 176.600 0.103 0.000 1.000 257 E CA 1.538 57.990 56.400 0.087 0.000 0.804 257 E CB -0.361 29.379 29.700 0.067 0.000 0.740 257 E HN 0.693 nan 8.360 nan 0.000 0.454 258 Q N -0.181 119.687 119.800 0.114 0.000 2.079 258 Q HA -0.093 4.250 4.340 0.005 0.000 0.200 258 Q C 2.274 178.440 176.000 0.275 0.000 0.974 258 Q CA 1.364 57.282 55.803 0.192 0.000 0.840 258 Q CB -0.039 28.856 28.738 0.261 0.000 0.898 258 Q HN 0.160 nan 8.270 nan 0.000 0.430 259 V N 1.702 121.706 119.914 0.149 0.000 2.295 259 V HA -0.269 3.854 4.120 0.005 0.000 0.246 259 V C 1.757 177.929 176.094 0.131 0.000 1.049 259 V CA 1.829 64.192 62.300 0.105 0.000 1.024 259 V CB -0.603 31.189 31.823 -0.051 0.000 0.648 259 V HN 0.388 nan 8.190 nan 0.000 0.447 260 N N -0.109 118.700 118.700 0.181 0.000 2.120 260 N HA -0.182 4.561 4.740 0.005 0.000 0.188 260 N C 1.914 177.494 175.510 0.117 0.000 1.024 260 N CA 1.435 54.648 53.050 0.270 0.000 0.852 260 N CB -0.311 38.388 38.487 0.355 0.000 1.003 260 N HN 0.566 nan 8.380 nan 0.000 0.424 261 E N 0.504 120.741 120.200 0.063 0.000 2.072 261 E HA -0.070 4.282 4.350 0.005 0.000 0.191 261 E C 1.742 178.292 176.600 -0.083 0.000 0.985 261 E CA 0.863 57.241 56.400 -0.038 0.000 0.801 261 E CB 0.012 29.712 29.700 0.001 0.000 0.750 261 E HN 0.310 nan 8.360 nan 0.000 0.452 262 A N 1.058 123.876 122.820 -0.004 0.000 1.940 262 A HA -0.195 4.128 4.320 0.005 0.000 0.219 262 A C 2.141 179.682 177.584 -0.071 0.000 1.176 262 A CA 1.512 53.540 52.037 -0.015 0.000 0.631 262 A CB -0.358 18.702 19.000 0.100 0.000 0.814 262 A HN 0.224 nan 8.150 nan 0.000 0.446 263 M N -0.549 118.957 119.600 -0.157 0.000 2.132 263 M HA -0.092 4.391 4.480 0.005 0.000 0.263 263 M C 2.122 178.236 176.300 -0.309 0.000 1.065 263 M CA 1.806 56.949 55.300 -0.261 0.000 1.122 263 M CB -1.114 30.949 32.600 -0.895 0.000 1.365 263 M HN 0.549 nan 8.290 nan 0.000 0.411 264 K N 0.960 121.058 120.400 -0.504 0.000 2.032 264 K HA -0.166 4.157 4.320 0.005 0.000 0.209 264 K C 1.559 177.943 176.600 -0.360 0.000 1.048 264 K CA 1.755 57.580 56.287 -0.770 0.000 0.927 264 K CB -0.151 31.729 32.500 -1.033 0.000 0.712 264 K HN 0.446 nan 8.250 nan 0.000 0.441 265 N N -0.251 118.311 118.700 -0.230 0.000 2.348 265 N HA -0.143 4.600 4.740 0.005 0.000 0.185 265 N C 1.201 176.672 175.510 -0.065 0.000 1.019 265 N CA 0.674 53.647 53.050 -0.128 0.000 0.880 265 N CB -0.031 38.398 38.487 -0.097 0.000 0.965 265 N HN 0.233 nan 8.380 nan 0.000 0.437 266 A N 0.870 123.677 122.820 -0.021 0.000 2.307 266 A HA 0.099 4.422 4.320 0.005 0.000 0.218 266 A C 0.843 178.530 177.584 0.172 0.000 1.228 266 A CA -0.355 51.738 52.037 0.094 0.000 0.857 266 A CB -0.040 19.067 19.000 0.178 0.000 0.897 266 A HN 0.259 nan 8.150 nan 0.000 0.495 267 S N 1.174 116.881 115.700 0.011 0.000 2.576 267 S HA 0.492 4.965 4.470 0.005 0.000 0.276 267 S C -0.080 174.564 174.600 0.073 0.000 1.339 267 S CA 0.078 58.263 58.200 -0.025 0.000 1.039 267 S CB 0.692 63.783 63.200 -0.181 0.000 0.902 267 S HN 0.713 nan 8.310 nan 0.000 0.516 268 N N 0.189 118.976 118.700 0.145 0.000 3.526 268 N HA 0.186 4.929 4.740 0.005 0.000 0.328 268 N C 0.223 175.903 175.510 0.283 0.000 1.601 268 N CA -0.464 52.694 53.050 0.180 0.000 0.834 268 N CB -0.247 38.343 38.487 0.171 0.000 1.983 268 N HN 0.562 nan 8.380 nan 0.000 0.579 269 E N -0.311 120.043 120.200 0.257 0.000 2.171 269 E HA -0.154 4.199 4.350 0.005 0.000 0.197 269 E C 0.659 177.474 176.600 0.360 0.000 0.997 269 E CA 2.011 58.567 56.400 0.260 0.000 0.810 269 E CB -0.306 29.492 29.700 0.163 0.000 0.738 269 E HN 0.450 nan 8.360 nan 0.000 0.467 270 S N -0.521 115.402 115.700 0.373 0.000 2.483 270 S HA 0.115 4.588 4.470 0.005 0.000 0.221 270 S C -0.111 174.774 174.600 0.475 0.000 1.030 270 S CA -0.258 58.174 58.200 0.386 0.000 0.925 270 S CB 0.228 63.622 63.200 0.322 0.000 0.795 270 S HN 0.221 nan 8.310 nan 0.000 0.511 271 F N 2.921 122.996 119.950 0.208 0.000 2.434 271 F HA 0.665 5.196 4.527 0.006 0.000 0.367 271 F C 0.361 176.116 175.800 -0.074 0.000 1.093 271 F CA -1.761 56.292 58.000 0.088 0.000 1.085 271 F CB 0.142 39.184 39.000 0.070 0.000 1.322 271 F HN 0.022 nan 8.300 nan 0.000 0.452 272 G N 3.658 112.124 108.800 -0.558 0.000 2.562 272 G HA2 0.311 4.274 3.960 0.005 0.000 0.275 272 G HA3 0.311 4.274 3.960 0.005 0.000 0.275 272 G C -2.183 172.379 174.900 -0.562 0.000 1.196 272 G CA -0.312 44.137 45.100 -1.085 0.000 0.908 272 G HN 0.608 nan 8.290 nan 0.000 0.524 273 Y N -0.569 119.443 120.300 -0.480 0.000 2.457 273 Y HA 0.618 5.172 4.550 0.006 0.000 0.343 273 Y C -0.281 175.554 175.900 -0.107 0.000 0.994 273 Y CA -0.716 57.243 58.100 -0.234 0.000 1.031 273 Y CB 2.582 40.915 38.460 -0.211 0.000 1.246 273 Y HN 0.754 nan 8.280 nan 0.000 0.449 274 T N 3.828 118.054 114.554 -0.547 0.000 2.900 274 T HA 0.354 4.707 4.350 0.005 0.000 0.303 274 T C -0.594 173.827 174.700 -0.465 0.000 1.142 274 T CA -0.465 61.423 62.100 -0.353 0.000 1.007 274 T CB 1.627 70.399 68.868 -0.161 0.000 1.156 274 T HN 0.862 nan 8.240 nan 0.000 0.490 275 E N 1.363 121.426 120.200 -0.228 0.000 2.603 275 E HA 0.186 4.538 4.350 0.005 0.000 0.211 275 E C -0.750 175.807 176.600 -0.071 0.000 0.995 275 E CA -0.353 55.964 56.400 -0.140 0.000 0.990 275 E CB 0.539 30.217 29.700 -0.036 0.000 1.036 275 E HN 0.519 nan 8.360 nan 0.000 0.475 276 D N 1.429 121.785 120.400 -0.072 0.000 2.283 276 D HA 0.069 4.712 4.640 0.005 0.000 0.248 276 D C -0.037 176.236 176.300 -0.045 0.000 1.072 276 D CA -0.006 53.964 54.000 -0.051 0.000 0.929 276 D CB 0.958 41.724 40.800 -0.056 0.000 1.182 276 D HN -0.021 nan 8.370 nan 0.000 0.433 277 E N 1.323 121.504 120.200 -0.032 0.000 2.110 277 E HA 0.165 4.518 4.350 0.005 0.000 0.300 277 E C 0.269 176.846 176.600 -0.039 0.000 1.278 277 E CA -0.201 56.192 56.400 -0.012 0.000 1.365 277 E CB -0.169 29.529 29.700 -0.003 0.000 1.283 277 E HN 0.408 nan 8.360 nan 0.000 0.490 278 I N -1.505 119.012 120.570 -0.088 0.000 3.156 278 I HA 0.450 4.623 4.170 0.005 0.000 0.306 278 I C 0.341 176.295 176.117 -0.272 0.000 1.048 278 I CA -0.947 60.217 61.300 -0.227 0.000 1.207 278 I CB 0.750 38.514 38.000 -0.392 0.000 1.456 278 I HN -0.060 nan 8.210 nan 0.000 0.616 279 V N -0.732 118.917 119.914 -0.441 0.000 3.167 279 V HA 0.439 4.562 4.120 0.005 0.000 0.310 279 V C 1.022 176.698 176.094 -0.697 0.000 1.207 279 V CA -0.012 62.034 62.300 -0.424 0.000 1.059 279 V CB 0.906 32.654 31.823 -0.125 0.000 1.079 279 V HN 1.016 nan 8.190 nan 0.000 0.446 280 S N 0.811 116.265 115.700 -0.411 0.000 2.359 280 S HA -0.224 4.249 4.470 0.005 0.000 0.224 280 S C 1.989 176.442 174.600 -0.246 0.000 1.035 280 S CA 2.153 60.187 58.200 -0.277 0.000 1.018 280 S CB -1.200 62.064 63.200 0.107 0.000 0.876 280 S HN 1.993 nan 8.310 nan 0.000 0.448 281 S N 2.183 117.779 115.700 -0.174 0.000 2.440 281 S HA -0.170 4.303 4.470 0.005 0.000 0.238 281 S C 1.305 175.806 174.600 -0.164 0.000 1.010 281 S CA 1.281 59.400 58.200 -0.136 0.000 0.972 281 S CB -0.796 62.349 63.200 -0.092 0.000 0.774 281 S HN 0.554 nan 8.310 nan 0.000 0.501 282 D N 1.460 121.713 120.400 -0.244 0.000 2.310 282 D HA -0.016 4.627 4.640 0.005 0.000 0.212 282 D C 1.885 178.063 176.300 -0.203 0.000 0.965 282 D CA 1.249 55.113 54.000 -0.227 0.000 0.879 282 D CB 0.051 40.680 40.800 -0.286 0.000 0.921 282 D HN 0.643 nan 8.370 nan 0.000 0.510 283 V N -2.189 117.592 119.914 -0.222 0.000 3.621 283 V HA 0.148 4.271 4.120 0.005 0.000 0.285 283 V C 0.799 176.859 176.094 -0.057 0.000 1.346 283 V CA -0.330 61.898 62.300 -0.120 0.000 1.104 283 V CB -0.034 31.729 31.823 -0.100 0.000 0.913 283 V HN -0.236 nan 8.190 nan 0.000 0.432 284 V N 3.153 123.021 119.914 -0.078 0.000 2.557 284 V HA 0.472 4.595 4.120 0.005 0.000 0.301 284 V C 1.741 177.814 176.094 -0.034 0.000 1.026 284 V CA 1.541 63.809 62.300 -0.054 0.000 1.137 284 V CB -0.362 31.424 31.823 -0.061 0.000 0.917 284 V HN 0.990 nan 8.190 nan 0.000 0.484 285 G N 3.923 112.713 108.800 -0.017 0.000 2.176 285 G HA2 -0.268 3.694 3.960 0.005 0.000 0.253 285 G HA3 -0.268 3.694 3.960 0.005 0.000 0.253 285 G C 0.154 175.046 174.900 -0.013 0.000 0.979 285 G CA 0.304 45.397 45.100 -0.012 0.000 0.641 285 G HN 0.935 nan 8.290 nan 0.000 0.530 286 M N 0.085 119.686 119.600 0.002 0.000 2.228 286 M HA 0.676 5.159 4.480 0.005 0.000 0.326 286 M C 1.269 177.569 176.300 -0.000 0.000 1.122 286 M CA 0.764 56.063 55.300 -0.000 0.000 1.161 286 M CB 1.153 33.791 32.600 0.064 0.000 1.437 286 M HN 0.425 nan 8.290 nan 0.000 0.465 287 T N -2.256 112.243 114.554 -0.092 0.000 3.040 287 T HA 0.303 4.655 4.350 0.005 0.000 0.266 287 T C -0.129 174.531 174.700 -0.067 0.000 1.005 287 T CA -0.386 61.658 62.100 -0.092 0.000 0.906 287 T CB -0.570 68.210 68.868 -0.145 0.000 1.082 287 T HN 0.658 nan 8.240 nan 0.000 0.531 288 Y N 1.137 121.491 120.300 0.090 0.000 2.397 288 Y HA 0.473 5.026 4.550 0.006 0.000 0.335 288 Y C 1.975 177.971 175.900 0.162 0.000 1.213 288 Y CA -0.360 57.820 58.100 0.133 0.000 1.391 288 Y CB 0.763 39.318 38.460 0.157 0.000 1.293 288 Y HN 0.177 nan 8.280 nan 0.000 0.557 289 G N 0.605 109.615 108.800 0.350 0.000 2.484 289 G HA2 -0.018 3.944 3.960 0.005 0.000 0.218 289 G HA3 -0.018 3.944 3.960 0.005 0.000 0.218 289 G C 0.111 175.193 174.900 0.304 0.000 1.130 289 G CA 0.733 45.995 45.100 0.271 0.000 0.784 289 G HN 0.441 nan 8.290 nan 0.000 0.543 290 S N -1.272 114.660 115.700 0.388 0.000 2.563 290 S HA 0.474 4.947 4.470 0.005 0.000 0.279 290 S C -2.124 172.721 174.600 0.407 0.000 1.155 290 S CA -0.684 57.756 58.200 0.400 0.000 0.928 290 S CB 1.414 64.838 63.200 0.375 0.000 1.107 290 S HN 0.273 nan 8.310 nan 0.000 0.462 291 L N 5.546 126.976 121.223 0.345 0.000 2.353 291 L HA 0.649 4.992 4.340 0.005 0.000 0.270 291 L C -0.988 176.014 176.870 0.219 0.000 1.003 291 L CA -0.466 54.476 54.840 0.170 0.000 0.862 291 L CB 0.662 42.839 42.059 0.197 0.000 1.221 291 L HN 0.708 nan 8.230 nan 0.000 0.430 292 F N 4.213 124.138 119.950 -0.042 0.000 2.495 292 F HA 0.285 4.815 4.527 0.005 0.000 0.365 292 F C 0.331 176.077 175.800 -0.090 0.000 1.090 292 F CA 0.144 58.145 58.000 0.001 0.000 1.235 292 F CB 0.548 39.513 39.000 -0.058 0.000 1.119 292 F HN 0.566 nan 8.300 nan 0.000 0.562 293 D N 5.333 125.300 120.400 -0.721 0.000 2.472 293 D HA 0.321 4.964 4.640 0.005 0.000 0.234 293 D C 0.661 176.573 176.300 -0.647 0.000 1.088 293 D CA -0.022 53.702 54.000 -0.459 0.000 0.882 293 D CB 1.377 42.097 40.800 -0.135 0.000 1.037 293 D HN 0.681 nan 8.370 nan 0.000 0.520 294 A N 2.660 125.218 122.820 -0.437 0.000 2.019 294 A HA -0.161 4.161 4.320 0.005 0.000 0.219 294 A C 2.013 179.538 177.584 -0.099 0.000 1.164 294 A CA 2.001 53.961 52.037 -0.128 0.000 0.644 294 A CB -0.755 18.228 19.000 -0.027 0.000 0.805 294 A HN 0.623 nan 8.150 nan 0.000 0.449 295 T N -2.595 111.887 114.554 -0.119 0.000 3.025 295 T HA -0.123 4.230 4.350 0.005 0.000 0.270 295 T C 1.384 176.044 174.700 -0.067 0.000 1.126 295 T CA 1.525 63.589 62.100 -0.059 0.000 1.105 295 T CB -0.291 68.558 68.868 -0.033 0.000 0.884 295 T HN 0.633 nan 8.240 nan 0.000 0.522 296 Q N 0.688 120.409 119.800 -0.131 0.000 2.247 296 Q HA 0.166 4.509 4.340 0.005 0.000 0.211 296 Q C -0.108 175.824 176.000 -0.113 0.000 0.861 296 Q CA -0.100 55.624 55.803 -0.132 0.000 0.949 296 Q CB 0.652 29.271 28.738 -0.197 0.000 1.115 296 Q HN 0.437 nan 8.270 nan 0.000 0.507 297 T N 1.601 116.111 114.554 -0.073 0.000 2.907 297 T HA 0.303 4.656 4.350 0.005 0.000 0.298 297 T C -0.006 174.690 174.700 -0.007 0.000 1.017 297 T CA 0.124 62.220 62.100 -0.007 0.000 1.118 297 T CB 0.915 69.838 68.868 0.092 0.000 0.948 297 T HN 0.070 nan 8.240 nan 0.000 0.531 298 R N 1.378 121.872 120.500 -0.011 0.000 2.651 298 R HA 0.616 4.959 4.340 0.005 0.000 0.278 298 R C -1.772 174.516 176.300 -0.021 0.000 1.010 298 R CA -0.710 55.381 56.100 -0.016 0.000 0.896 298 R CB 2.317 32.603 30.300 -0.023 0.000 1.211 298 R HN 0.385 nan 8.270 nan 0.000 0.456 299 V N 3.877 123.779 119.914 -0.020 0.000 2.483 299 V HA 0.352 4.474 4.120 0.005 0.000 0.297 299 V C -0.538 175.544 176.094 -0.020 0.000 1.027 299 V CA -0.749 61.534 62.300 -0.028 0.000 0.855 299 V CB 1.727 33.529 31.823 -0.034 0.000 0.995 299 V HN 0.692 nan 8.190 nan 0.000 0.424 300 M N 5.204 124.791 119.600 -0.022 0.000 2.113 300 M HA 0.574 5.057 4.480 0.005 0.000 0.352 300 M C -0.382 175.909 176.300 -0.015 0.000 1.170 300 M CA 0.556 55.847 55.300 -0.016 0.000 1.053 300 M CB 1.232 33.823 32.600 -0.015 0.000 1.601 300 M HN 0.526 nan 8.290 nan 0.000 0.459 301 S N 4.281 119.975 115.700 -0.010 0.000 2.552 301 S HA 0.756 5.229 4.470 0.005 0.000 0.314 301 S C -1.108 173.489 174.600 -0.005 0.000 1.099 301 S CA -0.826 57.369 58.200 -0.008 0.000 1.070 301 S CB 1.354 64.551 63.200 -0.005 0.000 0.998 301 S HN 0.570 nan 8.310 nan 0.000 0.474 302 V N 3.158 123.070 119.914 -0.004 0.000 2.407 302 V HA 0.718 4.841 4.120 0.005 0.000 0.291 302 V C 1.026 177.119 176.094 -0.001 0.000 1.018 302 V CA 0.117 62.416 62.300 -0.002 0.000 0.842 302 V CB 0.525 32.346 31.823 -0.003 0.000 0.996 302 V HN 1.188 nan 8.190 nan 0.000 0.426 303 G N 4.956 113.756 108.800 0.000 0.000 2.651 303 G HA2 -0.297 3.666 3.960 0.005 0.000 0.315 303 G HA3 -0.297 3.666 3.960 0.005 0.000 0.315 303 G C 0.389 175.290 174.900 0.002 0.000 1.258 303 G CA 0.777 45.878 45.100 0.002 0.000 1.002 303 G HN 0.658 nan 8.290 nan 0.000 0.551 304 D N 2.006 122.408 120.400 0.003 0.000 2.328 304 D HA 0.154 4.796 4.640 0.005 0.000 0.221 304 D C 1.162 177.464 176.300 0.003 0.000 1.072 304 D CA 0.409 54.411 54.000 0.004 0.000 0.850 304 D CB 0.079 40.882 40.800 0.006 0.000 0.922 304 D HN 0.404 nan 8.370 nan 0.000 0.516 305 R N 0.804 121.305 120.500 0.001 0.000 2.387 305 R HA 0.453 4.795 4.340 0.005 0.000 0.314 305 R C -0.079 176.217 176.300 -0.006 0.000 0.958 305 R CA -0.459 55.640 56.100 -0.001 0.000 0.846 305 R CB 1.797 32.096 30.300 -0.001 0.000 1.147 305 R HN -0.052 nan 8.270 nan 0.000 0.447 306 Q N 2.828 122.623 119.800 -0.009 0.000 2.353 306 Q HA 0.444 4.787 4.340 0.005 0.000 0.268 306 Q C -0.916 175.071 176.000 -0.022 0.000 1.045 306 Q CA -0.725 55.068 55.803 -0.017 0.000 0.811 306 Q CB 2.779 31.503 28.738 -0.024 0.000 1.305 306 Q HN 0.364 nan 8.270 nan 0.000 0.447 307 L N 2.395 123.604 121.223 -0.024 0.000 2.307 307 L HA 0.591 4.934 4.340 0.005 0.000 0.284 307 L C -0.777 176.070 176.870 -0.038 0.000 1.023 307 L CA -0.973 53.851 54.840 -0.027 0.000 0.810 307 L CB 1.702 43.748 42.059 -0.021 0.000 1.231 307 L HN 0.314 nan 8.230 nan 0.000 0.423 308 V N 3.703 123.589 119.914 -0.048 0.000 2.448 308 V HA 0.416 4.539 4.120 0.005 0.000 0.295 308 V C -0.205 175.866 176.094 -0.037 0.000 1.025 308 V CA -0.746 61.518 62.300 -0.060 0.000 0.859 308 V CB 1.889 33.644 31.823 -0.113 0.000 0.988 308 V HN 0.627 nan 8.190 nan 0.000 0.431 309 K N 4.035 124.418 120.400 -0.027 0.000 2.324 309 K HA 0.842 5.165 4.320 0.005 0.000 0.253 309 K C -1.091 175.505 176.600 -0.006 0.000 0.932 309 K CA -0.486 55.789 56.287 -0.020 0.000 0.799 309 K CB 2.197 34.678 32.500 -0.032 0.000 1.154 309 K HN 0.623 nan 8.250 nan 0.000 0.425 310 V N -0.869 119.049 119.914 0.006 0.000 3.141 310 V HA 0.987 5.110 4.120 0.005 0.000 0.312 310 V C -1.330 174.707 176.094 -0.095 0.000 1.157 310 V CA -0.967 61.338 62.300 0.008 0.000 1.041 310 V CB 1.581 33.549 31.823 0.241 0.000 1.071 310 V HN 0.894 nan 8.190 nan 0.000 0.441 311 A N 0.656 123.320 122.820 -0.261 0.000 2.488 311 A HA 1.023 5.346 4.320 0.005 0.000 0.298 311 A C -0.497 176.851 177.584 -0.392 0.000 1.044 311 A CA -0.152 51.701 52.037 -0.307 0.000 0.693 311 A CB 1.542 20.316 19.000 -0.376 0.000 1.272 311 A HN 2.517 nan 8.150 nan 0.000 0.402 312 A N 1.152 123.841 122.820 -0.219 0.000 2.374 312 A HA 0.719 5.042 4.320 0.005 0.000 0.305 312 A C -1.190 176.398 177.584 0.007 0.000 1.053 312 A CA -0.459 51.550 52.037 -0.046 0.000 0.726 312 A CB 0.546 19.672 19.000 0.211 0.000 1.229 312 A HN 0.862 nan 8.150 nan 0.000 0.431 313 W N 1.008 122.387 121.300 0.132 0.000 2.215 313 W HA 0.579 5.237 4.660 -0.004 0.000 0.342 313 W C -0.288 176.435 176.519 0.339 0.000 1.237 313 W CA 0.586 58.033 57.345 0.170 0.000 1.283 313 W CB 0.816 30.307 29.460 0.052 0.000 1.131 313 W HN 0.683 nan 8.180 nan 0.000 0.606 314 Y N -0.666 119.818 120.300 0.306 0.000 2.424 314 Y HA 0.237 4.789 4.550 0.003 0.000 0.323 314 Y C -1.091 174.891 175.900 0.137 0.000 1.174 314 Y CA -2.511 55.711 58.100 0.204 0.000 1.060 314 Y CB 0.213 38.768 38.460 0.158 0.000 1.314 314 Y HN 0.329 nan 8.280 nan 0.000 0.439 315 D N 3.091 123.565 120.400 0.123 0.000 2.348 315 D HA 0.037 4.680 4.640 0.005 0.000 0.259 315 D C 0.779 177.105 176.300 0.044 0.000 1.296 315 D CA 0.456 54.456 54.000 0.000 0.000 0.931 315 D CB 0.238 41.056 40.800 0.031 0.000 1.067 315 D HN 0.830 nan 8.370 nan 0.000 0.503 316 N N 2.905 121.522 118.700 -0.138 0.000 2.247 316 N HA -0.257 4.486 4.740 0.005 0.000 0.189 316 N C 0.937 176.515 175.510 0.114 0.000 1.009 316 N CA 1.328 54.389 53.050 0.019 0.000 0.872 316 N CB 0.047 38.405 38.487 -0.214 0.000 0.980 316 N HN 0.528 nan 8.380 nan 0.000 0.436 317 E N -0.303 119.934 120.200 0.061 0.000 2.034 317 E HA -0.030 4.322 4.350 0.005 0.000 0.192 317 E C 1.767 178.449 176.600 0.136 0.000 0.963 317 E CA 0.880 57.336 56.400 0.094 0.000 0.831 317 E CB -0.173 29.548 29.700 0.035 0.000 0.801 317 E HN 0.214 nan 8.360 nan 0.000 0.463 318 M N 1.053 120.706 119.600 0.089 0.000 2.175 318 M HA -0.059 4.423 4.480 0.005 0.000 0.264 318 M C 2.127 178.486 176.300 0.098 0.000 1.063 318 M CA 1.442 56.788 55.300 0.076 0.000 1.119 318 M CB -0.054 32.569 32.600 0.039 0.000 1.377 318 M HN -0.090 nan 8.290 nan 0.000 0.415 319 S N -0.854 114.936 115.700 0.150 0.000 2.356 319 S HA -0.162 4.311 4.470 0.005 0.000 0.223 319 S C 1.774 176.488 174.600 0.190 0.000 1.032 319 S CA 1.355 59.668 58.200 0.188 0.000 1.005 319 S CB -0.659 62.713 63.200 0.287 0.000 0.867 319 S HN 0.654 nan 8.310 nan 0.000 0.449 320 Y N 2.624 123.005 120.300 0.135 0.000 2.145 320 Y HA -0.211 4.341 4.550 0.004 0.000 0.286 320 Y C 2.582 178.523 175.900 0.069 0.000 1.145 320 Y CA 1.957 60.123 58.100 0.110 0.000 1.148 320 Y CB -1.014 37.519 38.460 0.123 0.000 0.981 320 Y HN 0.191 nan 8.280 nan 0.000 0.507 321 T N 0.725 115.333 114.554 0.090 0.000 2.652 321 T HA -0.279 4.074 4.350 0.005 0.000 0.267 321 T C 2.126 176.764 174.700 -0.104 0.000 1.039 321 T CA 1.772 63.864 62.100 -0.013 0.000 1.153 321 T CB -0.975 67.928 68.868 0.058 0.000 0.863 321 T HN 0.502 nan 8.240 nan 0.000 0.428 322 A N 1.583 124.362 122.820 -0.068 0.000 1.908 322 A HA -0.200 4.122 4.320 0.005 0.000 0.218 322 A C 2.406 179.887 177.584 -0.172 0.000 1.181 322 A CA 1.450 53.425 52.037 -0.103 0.000 0.627 322 A CB -0.610 18.352 19.000 -0.063 0.000 0.818 322 A HN 0.404 nan 8.150 nan 0.000 0.445 323 Q N -1.036 118.666 119.800 -0.164 0.000 2.050 323 Q HA -0.171 4.172 4.340 0.005 0.000 0.202 323 Q C 2.166 177.991 176.000 -0.291 0.000 0.980 323 Q CA 1.485 57.173 55.803 -0.193 0.000 0.840 323 Q CB -0.645 28.021 28.738 -0.120 0.000 0.898 323 Q HN 0.594 nan 8.270 nan 0.000 0.424 324 L N 0.301 121.281 121.223 -0.405 0.000 2.012 324 L HA -0.157 4.186 4.340 0.005 0.000 0.210 324 L C 2.271 179.013 176.870 -0.212 0.000 1.073 324 L CA 1.407 56.041 54.840 -0.344 0.000 0.748 324 L CB -0.544 41.287 42.059 -0.381 0.000 0.891 324 L HN -0.041 nan 8.230 nan 0.000 0.431 325 V N -0.523 119.267 119.914 -0.207 0.000 2.548 325 V HA -0.218 3.904 4.120 0.005 0.000 0.249 325 V C 2.653 178.590 176.094 -0.261 0.000 1.055 325 V CA 1.676 63.868 62.300 -0.180 0.000 1.065 325 V CB -0.591 31.146 31.823 -0.143 0.000 0.681 325 V HN 0.440 nan 8.190 nan 0.000 0.462 326 R N -0.265 119.985 120.500 -0.416 0.000 2.073 326 R HA -0.144 4.199 4.340 0.005 0.000 0.234 326 R C 2.405 178.310 176.300 -0.660 0.000 1.134 326 R CA 1.999 57.638 56.100 -0.768 0.000 0.952 326 R CB -0.751 28.686 30.300 -1.439 0.000 0.850 326 R HN 0.459 nan 8.270 nan 0.000 0.433 327 T N 1.783 116.111 114.554 -0.377 0.000 2.746 327 T HA -0.119 4.234 4.350 0.005 0.000 0.267 327 T C 1.721 176.448 174.700 0.044 0.000 1.039 327 T CA 1.099 63.203 62.100 0.007 0.000 1.142 327 T CB -0.240 68.676 68.868 0.080 0.000 0.866 327 T HN 0.094 nan 8.240 nan 0.000 0.444 328 L N 1.772 122.970 121.223 -0.042 0.000 2.013 328 L HA -0.079 4.264 4.340 0.005 0.000 0.212 328 L C 2.590 179.449 176.870 -0.017 0.000 1.073 328 L CA 2.207 57.031 54.840 -0.027 0.000 0.753 328 L CB -1.138 40.884 42.059 -0.061 0.000 0.890 328 L HN 0.224 nan 8.230 nan 0.000 0.432 329 A N -1.532 121.256 122.820 -0.052 0.000 1.883 329 A HA -0.295 4.027 4.320 0.005 0.000 0.217 329 A C 2.332 179.939 177.584 0.038 0.000 1.186 329 A CA 1.950 53.966 52.037 -0.035 0.000 0.624 329 A CB -1.296 17.657 19.000 -0.078 0.000 0.822 329 A HN 0.672 nan 8.150 nan 0.000 0.444 330 Y N -0.354 119.934 120.300 -0.021 0.000 2.200 330 Y HA -0.125 4.428 4.550 0.005 0.000 0.290 330 Y C 2.073 178.015 175.900 0.070 0.000 1.137 330 Y CA 1.786 59.932 58.100 0.078 0.000 1.163 330 Y CB -0.260 38.335 38.460 0.224 0.000 0.988 330 Y HN 0.255 nan 8.280 nan 0.000 0.518 331 L N 0.484 121.814 121.223 0.179 0.000 2.046 331 L HA -0.128 4.215 4.340 0.005 0.000 0.208 331 L C 2.431 179.291 176.870 -0.016 0.000 1.077 331 L CA 2.190 57.081 54.840 0.085 0.000 0.747 331 L CB -1.169 40.952 42.059 0.103 0.000 0.896 331 L HN 0.253 nan 8.230 nan 0.000 0.432 332 A N -1.134 121.673 122.820 -0.022 0.000 1.969 332 A HA -0.181 4.141 4.320 0.005 0.000 0.218 332 A C 2.003 179.547 177.584 -0.067 0.000 1.169 332 A CA 1.521 53.531 52.037 -0.045 0.000 0.635 332 A CB -0.559 18.414 19.000 -0.045 0.000 0.810 332 A HN 0.568 nan 8.150 nan 0.000 0.445 333 E N -0.536 119.606 120.200 -0.097 0.000 2.416 333 E HA 0.269 4.622 4.350 0.005 0.000 0.189 333 E C -0.149 176.364 176.600 -0.144 0.000 1.091 333 E CA -0.240 56.092 56.400 -0.112 0.000 0.889 333 E CB -0.080 29.556 29.700 -0.107 0.000 1.015 333 E HN 0.575 nan 8.360 nan 0.000 0.479 334 L N 0.000 121.140 121.223 -0.138 0.000 2.949 334 L HA 0.000 4.343 4.340 0.005 0.000 0.249 334 L CA 0.000 54.764 54.840 -0.127 0.000 0.813 334 L CB 0.000 41.972 42.059 -0.145 0.000 0.961 334 L HN 0.000 nan 8.230 nan 0.000 0.502