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 2ivx_1_A DATA FIRST_RESID 7 DATA SEQUENCE ASSRWFFTRE QLENTPSRRC GVEADKELSC RQQAANLIQE MGQRLNVSQL DATA SEQUENCE TINTAIVYMH RFYMHHSFTK FNKNIISSTA LFLAAKVEEQ ARKLEHVIKV DATA SEQUENCE AHACLHPLEP LLDTKCDAYL QQTRELVILE TIMLQTLGFE ITIEHPHTDV DATA SEQUENCE VKCTQLVRAS KDLAQTSYFM ATNSLHLTTF CLQYKPTVIA CVCIHLACKW DATA SEQUENCE SNWEIPVSTD GKHWWEYVDP TVTLELLDEL THEFLQILEK TPNRLKKIRN DATA SEQUENCE WRANQA 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.707 177.584 0.205 0.000 1.274 7 A CA 0.000 52.127 52.037 0.150 0.000 0.836 7 A CB 0.000 18.955 19.000 -0.076 0.000 0.831 8 S N 0.721 116.534 115.700 0.188 0.000 2.573 8 S HA 0.306 4.776 4.470 -0.001 0.000 0.277 8 S C 1.786 176.431 174.600 0.074 0.000 1.346 8 S CA 0.245 58.529 58.200 0.139 0.000 1.034 8 S CB 1.112 64.394 63.200 0.136 0.000 0.879 8 S HN 1.735 nan 8.310 nan 0.000 0.528 9 S N 2.533 118.259 115.700 0.043 0.000 2.442 9 S HA -0.214 4.256 4.470 -0.001 0.000 0.236 9 S C 1.665 176.157 174.600 -0.180 0.000 1.007 9 S CA 0.996 59.221 58.200 0.043 0.000 0.965 9 S CB -0.461 62.744 63.200 0.008 0.000 0.773 9 S HN 0.812 nan 8.310 nan 0.000 0.504 10 R N -0.363 119.914 120.500 -0.372 0.000 2.285 10 R HA 0.031 4.371 4.340 -0.001 0.000 0.213 10 R C 0.983 176.635 176.300 -1.081 0.000 1.068 10 R CA 1.023 56.698 56.100 -0.708 0.000 1.004 10 R CB -0.678 29.163 30.300 -0.764 0.000 0.873 10 R HN 0.610 nan 8.270 nan 0.000 0.467 11 W N 0.025 121.048 121.300 -0.462 0.000 3.239 11 W HA 0.359 5.018 4.660 -0.001 0.000 0.368 11 W C -0.656 175.400 176.519 -0.772 0.000 1.154 11 W CA -1.081 55.959 57.345 -0.508 0.000 1.860 11 W CB 0.446 29.692 29.460 -0.357 0.000 1.094 11 W HN -0.138 nan 8.180 nan 0.000 0.643 12 F N 0.197 120.007 119.950 -0.233 0.000 2.469 12 F HA 0.506 5.033 4.527 -0.001 0.000 0.332 12 F C -0.353 175.188 175.800 -0.431 0.000 1.103 12 F CA -1.548 56.362 58.000 -0.149 0.000 0.979 12 F CB 0.626 39.572 39.000 -0.089 0.000 1.137 12 F HN -0.372 nan 8.300 nan 0.000 0.463 13 F N 0.145 120.164 119.950 0.116 0.000 2.546 13 F HA 0.547 5.073 4.527 -0.001 0.000 0.320 13 F C 0.521 176.312 175.800 -0.014 0.000 1.076 13 F CA -1.047 56.965 58.000 0.020 0.000 0.928 13 F CB 1.969 40.971 39.000 0.003 0.000 1.189 13 F HN 0.479 nan 8.300 nan 0.000 0.465 14 T N -1.586 113.047 114.554 0.132 0.000 2.788 14 T HA 0.390 4.740 4.350 -0.001 0.000 0.287 14 T C 1.412 176.151 174.700 0.066 0.000 1.007 14 T CA -0.095 62.039 62.100 0.057 0.000 1.005 14 T CB 1.102 69.987 68.868 0.028 0.000 1.012 14 T HN 0.838 nan 8.240 nan 0.000 0.530 15 R N 0.536 121.056 120.500 0.034 0.000 2.096 15 R HA -0.024 4.315 4.340 -0.001 0.000 0.240 15 R C 2.799 179.120 176.300 0.035 0.000 1.139 15 R CA 2.863 58.985 56.100 0.036 0.000 0.952 15 R CB -2.224 28.095 30.300 0.031 0.000 0.854 15 R HN 1.029 nan 8.270 nan 0.000 0.436 16 E N 0.883 121.101 120.200 0.030 0.000 2.085 16 E HA -0.271 4.079 4.350 -0.001 0.000 0.194 16 E C 2.100 178.717 176.600 0.029 0.000 0.994 16 E CA 1.557 57.971 56.400 0.024 0.000 0.801 16 E CB -0.590 29.120 29.700 0.017 0.000 0.743 16 E HN 0.867 nan 8.360 nan 0.000 0.453 17 Q N -0.784 119.047 119.800 0.053 0.000 2.119 17 Q HA 0.079 4.419 4.340 -0.001 0.000 0.201 17 Q C 2.459 178.472 176.000 0.022 0.000 0.972 17 Q CA 1.193 57.039 55.803 0.071 0.000 0.847 17 Q CB -0.083 28.774 28.738 0.197 0.000 0.903 17 Q HN 0.544 nan 8.270 nan 0.000 0.433 18 L N 0.078 121.317 121.223 0.027 0.000 2.291 18 L HA -0.135 4.204 4.340 -0.001 0.000 0.214 18 L C 2.224 179.092 176.870 -0.005 0.000 1.120 18 L CA 0.636 55.469 54.840 -0.013 0.000 0.799 18 L CB -0.021 42.045 42.059 0.013 0.000 0.925 18 L HN 0.099 nan 8.230 nan 0.000 0.446 19 E N -0.959 119.245 120.200 0.008 0.000 2.042 19 E HA -0.092 4.258 4.350 -0.001 0.000 0.189 19 E C 0.960 177.563 176.600 0.004 0.000 0.974 19 E CA 0.498 56.903 56.400 0.009 0.000 0.806 19 E CB -0.327 29.381 29.700 0.013 0.000 0.769 19 E HN 0.376 nan 8.360 nan 0.000 0.451 20 N N 2.034 120.735 118.700 0.001 0.000 3.188 20 N HA 0.023 4.763 4.740 -0.001 0.000 0.279 20 N C -0.631 174.870 175.510 -0.016 0.000 1.213 20 N CA 0.066 53.114 53.050 -0.002 0.000 1.138 20 N CB -0.172 38.315 38.487 0.000 0.000 1.417 20 N HN 0.359 nan 8.380 nan 0.000 0.526 21 T N -1.101 113.445 114.554 -0.015 0.000 2.881 21 T HA 0.407 4.756 4.350 -0.001 0.000 0.278 21 T C -1.602 173.093 174.700 -0.009 0.000 0.982 21 T CA -1.707 60.373 62.100 -0.032 0.000 0.989 21 T CB 1.434 70.296 68.868 -0.010 0.000 1.058 21 T HN -0.026 nan 8.240 nan 0.000 0.529 22 P HA -0.071 nan 4.420 nan 0.000 0.215 22 P C 1.766 179.105 177.300 0.066 0.000 1.153 22 P CA 1.065 64.174 63.100 0.015 0.000 0.853 22 P CB -0.099 31.603 31.700 0.003 0.000 0.788 23 S N -0.821 114.941 115.700 0.102 0.000 2.368 23 S HA -0.164 4.306 4.470 -0.001 0.000 0.225 23 S C 2.026 176.681 174.600 0.091 0.000 1.030 23 S CA 1.182 59.468 58.200 0.143 0.000 0.999 23 S CB -0.615 62.733 63.200 0.248 0.000 0.844 23 S HN 0.034 nan 8.310 nan 0.000 0.459 24 R N 1.694 122.232 120.500 0.063 0.000 2.083 24 R HA 0.054 4.394 4.340 -0.001 0.000 0.237 24 R C 2.175 178.495 176.300 0.033 0.000 1.137 24 R CA 1.435 57.558 56.100 0.039 0.000 0.951 24 R CB -0.252 30.063 30.300 0.024 0.000 0.851 24 R HN 0.276 nan 8.270 nan 0.000 0.434 25 R N -1.316 119.203 120.500 0.031 0.000 2.285 25 R HA -0.031 4.309 4.340 -0.001 0.000 0.213 25 R C 1.171 177.490 176.300 0.032 0.000 1.068 25 R CA 0.995 57.110 56.100 0.025 0.000 1.004 25 R CB -0.104 30.207 30.300 0.019 0.000 0.873 25 R HN 0.269 nan 8.270 nan 0.000 0.467 26 C N -0.223 119.104 119.300 0.045 0.000 2.693 26 C HA 0.307 4.766 4.460 -0.001 0.000 0.286 26 C C 1.425 176.440 174.990 0.042 0.000 1.277 26 C CA 0.225 59.272 59.018 0.048 0.000 1.705 26 C CB -0.322 27.460 27.740 0.070 0.000 1.879 26 C HN 0.772 nan 8.230 nan 0.000 0.607 27 G N 0.522 109.343 108.800 0.034 0.000 2.157 27 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.239 27 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.239 27 G C 0.042 174.955 174.900 0.023 0.000 0.982 27 G CA 0.189 45.304 45.100 0.025 0.000 0.650 27 G HN 0.376 nan 8.290 nan 0.000 0.527 28 V N 2.355 122.290 119.914 0.034 0.000 2.455 28 V HA 0.311 4.431 4.120 -0.001 0.000 0.273 28 V C 0.868 176.969 176.094 0.012 0.000 1.045 28 V CA -0.694 61.621 62.300 0.024 0.000 0.976 28 V CB 1.273 33.126 31.823 0.050 0.000 0.993 28 V HN 0.336 nan 8.190 nan 0.000 0.475 29 E N 3.099 123.296 120.200 -0.005 0.000 2.418 29 E HA 0.130 4.480 4.350 -0.001 0.000 0.261 29 E C 1.283 177.875 176.600 -0.014 0.000 1.070 29 E CA 0.448 56.842 56.400 -0.009 0.000 0.931 29 E CB 1.049 30.740 29.700 -0.015 0.000 0.954 29 E HN 0.717 nan 8.360 nan 0.000 0.439 30 A N 3.569 126.383 122.820 -0.009 0.000 1.883 30 A HA -0.262 4.057 4.320 -0.001 0.000 0.217 30 A C 1.611 179.179 177.584 -0.027 0.000 1.186 30 A CA 2.235 54.267 52.037 -0.009 0.000 0.624 30 A CB -0.527 18.472 19.000 -0.002 0.000 0.822 30 A HN 0.709 nan 8.150 nan 0.000 0.444 31 D N -0.019 120.363 120.400 -0.031 0.000 2.144 31 D HA -0.203 4.437 4.640 -0.001 0.000 0.199 31 D C 1.684 177.942 176.300 -0.069 0.000 0.984 31 D CA 1.777 55.752 54.000 -0.043 0.000 0.834 31 D CB -0.484 40.295 40.800 -0.035 0.000 0.955 31 D HN 0.396 nan 8.370 nan 0.000 0.465 32 K N 0.919 121.275 120.400 -0.073 0.000 2.057 32 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 32 K C 2.117 178.607 176.600 -0.183 0.000 1.050 32 K CA 1.518 57.738 56.287 -0.111 0.000 0.935 32 K CB -0.363 32.084 32.500 -0.088 0.000 0.715 32 K HN 0.293 nan 8.250 nan 0.000 0.439 33 E N -0.270 119.842 120.200 -0.147 0.000 2.077 33 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 33 E C 1.859 178.327 176.600 -0.220 0.000 0.989 33 E CA 1.201 57.482 56.400 -0.198 0.000 0.800 33 E CB -0.173 29.522 29.700 -0.010 0.000 0.746 33 E HN 0.247 nan 8.360 nan 0.000 0.452 34 L N 0.760 121.915 121.223 -0.114 0.000 2.012 34 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 34 L C 2.441 179.232 176.870 -0.131 0.000 1.073 34 L CA 2.297 57.087 54.840 -0.083 0.000 0.748 34 L CB -1.056 40.970 42.059 -0.054 0.000 0.891 34 L HN 0.087 nan 8.230 nan 0.000 0.431 35 S N -1.618 113.989 115.700 -0.156 0.000 2.370 35 S HA -0.237 4.233 4.470 -0.001 0.000 0.226 35 S C 2.201 176.652 174.600 -0.249 0.000 1.033 35 S CA 1.567 59.669 58.200 -0.163 0.000 1.011 35 S CB -0.729 62.387 63.200 -0.140 0.000 0.852 35 S HN 0.693 nan 8.310 nan 0.000 0.457 36 C N 1.463 120.503 119.300 -0.433 0.000 2.413 36 C HA -0.010 4.449 4.460 -0.001 0.000 0.276 36 C C 2.797 177.456 174.990 -0.552 0.000 1.236 36 C CA 0.917 59.513 59.018 -0.703 0.000 1.735 36 C CB -1.489 25.320 27.740 -1.550 0.000 2.031 36 C HN 0.627 nan 8.230 nan 0.000 0.474 37 R N 0.410 120.666 120.500 -0.407 0.000 2.091 37 R HA -0.177 4.162 4.340 -0.001 0.000 0.238 37 R C 2.332 178.559 176.300 -0.121 0.000 1.136 37 R CA 1.548 57.581 56.100 -0.112 0.000 0.959 37 R CB -0.381 29.968 30.300 0.081 0.000 0.856 37 R HN 0.683 nan 8.270 nan 0.000 0.437 38 Q N 0.369 120.110 119.800 -0.099 0.000 2.084 38 Q HA -0.193 4.147 4.340 -0.001 0.000 0.202 38 Q C 2.182 178.136 176.000 -0.077 0.000 0.978 38 Q CA 1.379 57.146 55.803 -0.059 0.000 0.844 38 Q CB -0.012 28.705 28.738 -0.036 0.000 0.898 38 Q HN 0.453 nan 8.270 nan 0.000 0.426 39 Q N 0.073 119.810 119.800 -0.105 0.000 2.084 39 Q HA -0.141 4.198 4.340 -0.001 0.000 0.202 39 Q C 2.130 178.079 176.000 -0.086 0.000 0.978 39 Q CA 1.262 57.010 55.803 -0.091 0.000 0.844 39 Q CB -0.177 28.492 28.738 -0.114 0.000 0.898 39 Q HN 0.375 nan 8.270 nan 0.000 0.426 40 A N 1.159 123.923 122.820 -0.093 0.000 1.877 40 A HA -0.122 4.197 4.320 -0.001 0.000 0.216 40 A C 2.323 179.832 177.584 -0.124 0.000 1.186 40 A CA 1.565 53.566 52.037 -0.060 0.000 0.620 40 A CB -0.873 18.141 19.000 0.023 0.000 0.822 40 A HN 0.396 nan 8.150 nan 0.000 0.443 41 A N 0.299 122.996 122.820 -0.206 0.000 1.883 41 A HA -0.270 4.049 4.320 -0.001 0.000 0.217 41 A C 1.969 179.318 177.584 -0.391 0.000 1.186 41 A CA 2.298 54.106 52.037 -0.381 0.000 0.624 41 A CB -0.889 17.804 19.000 -0.511 0.000 0.822 41 A HN 0.641 nan 8.150 nan 0.000 0.444 42 N N -0.539 118.051 118.700 -0.183 0.000 2.104 42 N HA -0.162 4.578 4.740 -0.001 0.000 0.190 42 N C 1.552 177.051 175.510 -0.018 0.000 1.024 42 N CA 1.639 54.685 53.050 -0.007 0.000 0.853 42 N CB -0.301 38.210 38.487 0.040 0.000 1.008 42 N HN 0.360 nan 8.380 nan 0.000 0.424 43 L N 0.407 121.600 121.223 -0.051 0.000 2.027 43 L HA 0.073 4.413 4.340 -0.001 0.000 0.206 43 L C 1.871 178.716 176.870 -0.042 0.000 1.074 43 L CA 1.426 56.242 54.840 -0.040 0.000 0.745 43 L CB -0.598 41.436 42.059 -0.042 0.000 0.898 43 L HN 0.280 nan 8.230 nan 0.000 0.433 44 I N -0.652 119.875 120.570 -0.072 0.000 2.208 44 I HA -0.321 3.848 4.170 -0.001 0.000 0.245 44 I C 2.564 178.650 176.117 -0.052 0.000 1.097 44 I CA 1.455 62.712 61.300 -0.073 0.000 1.363 44 I CB -0.304 37.629 38.000 -0.111 0.000 1.051 44 I HN 0.410 nan 8.210 nan 0.000 0.413 45 Q N 0.988 120.763 119.800 -0.042 0.000 2.050 45 Q HA -0.231 4.109 4.340 -0.001 0.000 0.202 45 Q C 2.094 178.119 176.000 0.043 0.000 0.980 45 Q CA 1.737 57.568 55.803 0.047 0.000 0.840 45 Q CB -0.071 28.793 28.738 0.210 0.000 0.898 45 Q HN 0.359 nan 8.270 nan 0.000 0.424 46 E N -0.322 119.899 120.200 0.034 0.000 2.077 46 E HA -0.166 4.183 4.350 -0.001 0.000 0.193 46 E C 2.070 178.675 176.600 0.008 0.000 0.989 46 E CA 1.380 57.795 56.400 0.025 0.000 0.800 46 E CB -0.286 29.424 29.700 0.017 0.000 0.746 46 E HN 0.518 nan 8.360 nan 0.000 0.452 47 M N 0.026 119.621 119.600 -0.007 0.000 2.086 47 M HA -0.091 4.388 4.480 -0.001 0.000 0.261 47 M C 2.434 178.715 176.300 -0.031 0.000 1.067 47 M CA 1.750 57.038 55.300 -0.020 0.000 1.116 47 M CB -0.685 31.901 32.600 -0.024 0.000 1.348 47 M HN 0.141 nan 8.290 nan 0.000 0.407 48 G N -0.214 108.571 108.800 -0.025 0.000 2.446 48 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.217 48 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.217 48 G C 1.383 176.275 174.900 -0.013 0.000 1.168 48 G CA 0.791 45.875 45.100 -0.027 0.000 0.771 48 G HN 0.485 nan 8.290 nan 0.000 0.551 49 Q N -0.263 119.541 119.800 0.006 0.000 2.061 49 Q HA -0.090 4.250 4.340 -0.001 0.000 0.204 49 Q C 2.846 178.856 176.000 0.017 0.000 0.984 49 Q CA 1.337 57.151 55.803 0.019 0.000 0.846 49 Q CB -0.154 28.604 28.738 0.032 0.000 0.902 49 Q HN 0.407 nan 8.270 nan 0.000 0.421 50 R N 0.102 120.607 120.500 0.010 0.000 2.120 50 R HA -0.075 4.265 4.340 -0.001 0.000 0.234 50 R C 1.996 178.300 176.300 0.007 0.000 1.123 50 R CA 0.873 56.985 56.100 0.019 0.000 0.975 50 R CB -0.144 30.167 30.300 0.018 0.000 0.866 50 R HN 0.239 nan 8.270 nan 0.000 0.446 51 L N 0.475 121.660 121.223 -0.064 0.000 2.610 51 L HA 0.017 4.357 4.340 -0.001 0.000 0.232 51 L C 0.275 177.142 176.870 -0.005 0.000 1.149 51 L CA 0.002 54.759 54.840 -0.138 0.000 0.872 51 L CB -0.375 41.557 42.059 -0.212 0.000 0.992 51 L HN 0.281 nan 8.230 nan 0.000 0.447 52 N N 0.065 118.775 118.700 0.018 0.000 2.735 52 N HA -0.169 4.571 4.740 -0.001 0.000 0.248 52 N C -0.253 175.270 175.510 0.022 0.000 1.083 52 N CA 0.783 53.852 53.050 0.032 0.000 0.703 52 N CB -0.996 37.524 38.487 0.055 0.000 1.005 52 N HN 0.258 nan 8.380 nan 0.000 0.550 53 V N -2.217 117.699 119.914 0.004 0.000 2.997 53 V HA 0.759 4.879 4.120 -0.001 0.000 0.311 53 V C 1.072 177.166 176.094 -0.001 0.000 1.066 53 V CA -0.312 61.987 62.300 -0.001 0.000 1.039 53 V CB 1.536 33.349 31.823 -0.017 0.000 1.081 53 V HN 0.441 nan 8.190 nan 0.000 0.467 54 S N 1.155 116.853 115.700 -0.004 0.000 2.584 54 S HA 0.101 4.571 4.470 -0.001 0.000 0.270 54 S C 0.879 175.468 174.600 -0.018 0.000 1.346 54 S CA 0.563 58.762 58.200 -0.002 0.000 1.018 54 S CB 0.984 64.184 63.200 0.001 0.000 0.899 54 S HN 0.957 nan 8.310 nan 0.000 0.542 55 Q N 0.420 120.218 119.800 -0.003 0.000 2.135 55 Q HA -0.106 4.234 4.340 -0.001 0.000 0.204 55 Q C 1.743 177.659 176.000 -0.140 0.000 0.981 55 Q CA 1.700 57.485 55.803 -0.030 0.000 0.856 55 Q CB -0.710 28.061 28.738 0.054 0.000 0.902 55 Q HN 0.801 nan 8.270 nan 0.000 0.425 56 L N -0.124 121.026 121.223 -0.121 0.000 1.990 56 L HA -0.211 4.129 4.340 -0.001 0.000 0.213 56 L C 1.969 178.740 176.870 -0.164 0.000 1.072 56 L CA 2.654 57.393 54.840 -0.168 0.000 0.755 56 L CB -1.337 40.697 42.059 -0.042 0.000 0.889 56 L HN 0.252 nan 8.230 nan 0.000 0.432 57 T N 0.206 114.701 114.554 -0.098 0.000 2.684 57 T HA -0.203 4.146 4.350 -0.001 0.000 0.267 57 T C 1.985 176.603 174.700 -0.137 0.000 1.036 57 T CA 2.175 64.217 62.100 -0.096 0.000 1.148 57 T CB -0.410 68.423 68.868 -0.058 0.000 0.863 57 T HN 0.381 nan 8.240 nan 0.000 0.436 58 I N 1.474 121.969 120.570 -0.126 0.000 2.163 58 I HA -0.228 3.941 4.170 -0.001 0.000 0.243 58 I C 2.433 178.438 176.117 -0.187 0.000 1.085 58 I CA 1.086 62.310 61.300 -0.125 0.000 1.347 58 I CB -0.435 37.523 38.000 -0.070 0.000 1.044 58 I HN 0.186 nan 8.210 nan 0.000 0.408 59 N N 0.442 118.970 118.700 -0.287 0.000 2.069 59 N HA -0.151 4.588 4.740 -0.001 0.000 0.191 59 N C 1.859 177.213 175.510 -0.260 0.000 1.031 59 N CA 1.891 54.689 53.050 -0.421 0.000 0.852 59 N CB -0.846 37.057 38.487 -0.973 0.000 1.018 59 N HN 0.304 nan 8.380 nan 0.000 0.423 60 T N 1.068 115.495 114.554 -0.212 0.000 2.684 60 T HA -0.099 4.250 4.350 -0.001 0.000 0.267 60 T C 1.953 176.282 174.700 -0.619 0.000 1.036 60 T CA 1.540 63.505 62.100 -0.226 0.000 1.148 60 T CB -0.426 68.295 68.868 -0.245 0.000 0.863 60 T HN 0.374 nan 8.240 nan 0.000 0.436 61 A N 0.938 123.492 122.820 -0.443 0.000 1.933 61 A HA -0.028 4.292 4.320 -0.001 0.000 0.218 61 A C 2.284 179.763 177.584 -0.175 0.000 1.175 61 A CA 1.226 53.077 52.037 -0.311 0.000 0.628 61 A CB -0.766 18.144 19.000 -0.150 0.000 0.814 61 A HN 0.543 nan 8.150 nan 0.000 0.444 62 I N -0.469 120.009 120.570 -0.154 0.000 2.226 62 I HA -0.206 3.963 4.170 -0.001 0.000 0.245 62 I C 2.307 178.425 176.117 0.003 0.000 1.100 62 I CA 1.070 62.303 61.300 -0.111 0.000 1.374 62 I CB -0.292 37.638 38.000 -0.116 0.000 1.057 62 I HN 0.156 nan 8.210 nan 0.000 0.413 63 V N 0.233 120.177 119.914 0.051 0.000 2.343 63 V HA -0.294 3.825 4.120 -0.001 0.000 0.247 63 V C 2.347 178.523 176.094 0.136 0.000 1.051 63 V CA 1.754 64.135 62.300 0.135 0.000 1.036 63 V CB -0.855 31.020 31.823 0.087 0.000 0.654 63 V HN 0.284 nan 8.190 nan 0.000 0.451 64 Y N -0.934 119.343 120.300 -0.038 0.000 2.165 64 Y HA -0.261 4.289 4.550 -0.001 0.000 0.286 64 Y C 2.552 178.424 175.900 -0.047 0.000 1.155 64 Y CA 1.341 59.383 58.100 -0.097 0.000 1.164 64 Y CB -0.990 37.400 38.460 -0.117 0.000 0.978 64 Y HN 0.184 nan 8.280 nan 0.000 0.513 65 M N -0.407 119.264 119.600 0.118 0.000 2.067 65 M HA -0.241 4.239 4.480 -0.001 0.000 0.260 65 M C 2.025 178.444 176.300 0.199 0.000 1.069 65 M CA 1.990 57.339 55.300 0.081 0.000 1.117 65 M CB -0.884 31.721 32.600 0.009 0.000 1.334 65 M HN 0.315 nan 8.290 nan 0.000 0.407 66 H N 0.222 119.400 119.070 0.180 0.000 2.319 66 H HA -0.104 4.451 4.556 -0.001 0.000 0.299 66 H C 2.257 177.667 175.328 0.135 0.000 1.092 66 H CA 1.888 58.038 56.048 0.170 0.000 1.302 66 H CB -0.306 29.520 29.762 0.105 0.000 1.373 66 H HN 0.470 nan 8.280 nan 0.000 0.497 67 R N -0.436 120.201 120.500 0.228 0.000 2.075 67 R HA -0.114 4.226 4.340 -0.001 0.000 0.232 67 R C 2.333 178.775 176.300 0.237 0.000 1.126 67 R CA 1.089 57.303 56.100 0.189 0.000 0.963 67 R CB -0.505 29.693 30.300 -0.169 0.000 0.858 67 R HN 0.182 nan 8.270 nan 0.000 0.435 68 F N 0.513 120.448 119.950 -0.026 0.000 2.091 68 F HA -0.273 4.253 4.527 -0.001 0.000 0.299 68 F C 1.398 177.093 175.800 -0.175 0.000 1.103 68 F CA 1.587 59.496 58.000 -0.153 0.000 1.228 68 F CB -0.155 38.576 39.000 -0.447 0.000 0.984 68 F HN -0.012 nan 8.300 nan 0.000 0.477 69 Y N -0.621 119.737 120.300 0.096 0.000 2.529 69 Y HA -0.024 4.525 4.550 -0.001 0.000 0.290 69 Y C 1.752 177.553 175.900 -0.165 0.000 1.177 69 Y CA 0.143 58.172 58.100 -0.118 0.000 1.305 69 Y CB -0.565 37.714 38.460 -0.302 0.000 1.047 69 Y HN 0.088 nan 8.280 nan 0.000 0.522 70 M N -1.327 118.214 119.600 -0.098 0.000 2.595 70 M HA -0.031 4.448 4.480 -0.001 0.000 0.248 70 M C 0.815 176.746 176.300 -0.616 0.000 1.119 70 M CA 1.185 56.242 55.300 -0.406 0.000 1.079 70 M CB -0.473 31.692 32.600 -0.724 0.000 1.472 70 M HN 0.374 nan 8.290 nan 0.000 0.501 71 H N -2.139 116.771 119.070 -0.266 0.000 3.440 71 H HA 0.310 4.865 4.556 -0.001 0.000 0.259 71 H C -0.007 174.855 175.328 -0.776 0.000 1.120 71 H CA 0.170 55.927 56.048 -0.485 0.000 1.191 71 H CB 1.090 30.520 29.762 -0.554 0.000 1.537 71 H HN 0.274 nan 8.280 nan 0.000 0.547 72 H N -0.230 118.688 119.070 -0.254 0.000 2.961 72 H HA 0.238 4.793 4.556 -0.001 0.000 0.371 72 H C -0.492 174.898 175.328 0.102 0.000 1.190 72 H CA -0.467 55.503 56.048 -0.129 0.000 1.138 72 H CB 2.472 31.956 29.762 -0.463 0.000 1.816 72 H HN -0.049 nan 8.280 nan 0.000 0.551 73 S N 0.535 116.447 115.700 0.354 0.000 2.562 73 S HA 0.165 4.634 4.470 -0.001 0.000 0.275 73 S C 0.816 175.642 174.600 0.376 0.000 1.281 73 S CA -0.552 57.825 58.200 0.294 0.000 1.045 73 S CB 0.155 63.483 63.200 0.213 0.000 0.962 73 S HN 0.413 nan 8.310 nan 0.000 0.503 74 F N 2.300 122.403 119.950 0.255 0.000 2.307 74 F HA -0.077 4.449 4.527 -0.001 0.000 0.301 74 F C 2.796 178.670 175.800 0.124 0.000 1.076 74 F CA 1.600 59.655 58.000 0.090 0.000 1.383 74 F CB -0.756 38.143 39.000 -0.169 0.000 1.055 74 F HN 0.778 nan 8.300 nan 0.000 0.526 75 T N -2.750 111.962 114.554 0.263 0.000 3.023 75 T HA -0.118 4.231 4.350 -0.001 0.000 0.266 75 T C 1.840 176.601 174.700 0.101 0.000 1.093 75 T CA 1.176 63.367 62.100 0.152 0.000 1.129 75 T CB -0.112 68.819 68.868 0.105 0.000 0.899 75 T HN 0.269 nan 8.240 nan 0.000 0.491 76 K N -0.363 120.105 120.400 0.115 0.000 2.214 76 K HA 0.307 4.627 4.320 -0.001 0.000 0.201 76 K C -0.516 175.938 176.600 -0.244 0.000 1.049 76 K CA 0.073 56.308 56.287 -0.087 0.000 0.978 76 K CB 0.356 32.788 32.500 -0.114 0.000 0.842 76 K HN 0.341 nan 8.250 nan 0.000 0.474 77 F N 1.961 122.030 119.950 0.198 0.000 2.427 77 F HA 0.312 4.838 4.527 -0.001 0.000 0.348 77 F C -0.040 175.906 175.800 0.244 0.000 1.125 77 F CA -1.297 56.812 58.000 0.182 0.000 0.989 77 F CB 1.106 40.219 39.000 0.188 0.000 1.165 77 F HN -0.045 nan 8.300 nan 0.000 0.442 78 N N 3.850 122.724 118.700 0.291 0.000 2.447 78 N HA -0.054 4.685 4.740 -0.001 0.000 0.263 78 N C 1.182 176.865 175.510 0.288 0.000 1.226 78 N CA 0.172 53.368 53.050 0.242 0.000 0.906 78 N CB 0.929 39.500 38.487 0.140 0.000 1.060 78 N HN 0.782 nan 8.380 nan 0.000 0.468 79 K N 3.197 123.793 120.400 0.327 0.000 2.211 79 K HA -0.163 4.157 4.320 -0.001 0.000 0.204 79 K C 0.824 177.522 176.600 0.164 0.000 1.047 79 K CA 1.156 57.638 56.287 0.325 0.000 0.935 79 K CB 0.029 32.699 32.500 0.283 0.000 0.728 79 K HN 0.374 nan 8.250 nan 0.000 0.452 80 N N 1.775 120.540 118.700 0.108 0.000 2.142 80 N HA -0.124 4.615 4.740 -0.001 0.000 0.186 80 N C 2.072 177.606 175.510 0.040 0.000 1.023 80 N CA 1.749 54.832 53.050 0.055 0.000 0.852 80 N CB -0.302 38.214 38.487 0.047 0.000 0.998 80 N HN 0.569 nan 8.380 nan 0.000 0.424 81 I N -1.990 118.609 120.570 0.048 0.000 2.353 81 I HA -0.053 4.116 4.170 -0.001 0.000 0.248 81 I C 1.573 177.657 176.117 -0.056 0.000 1.119 81 I CA 0.902 62.204 61.300 0.004 0.000 1.417 81 I CB -0.202 37.808 38.000 0.016 0.000 1.078 81 I HN -0.160 nan 8.210 nan 0.000 0.421 82 I N 1.747 122.275 120.570 -0.070 0.000 2.315 82 I HA -0.179 3.991 4.170 -0.001 0.000 0.248 82 I C 2.708 178.737 176.117 -0.148 0.000 1.117 82 I CA 1.190 62.340 61.300 -0.250 0.000 1.404 82 I CB -1.465 36.289 38.000 -0.410 0.000 1.071 82 I HN 0.280 nan 8.210 nan 0.000 0.419 83 S N 0.854 116.533 115.700 -0.035 0.000 2.359 83 S HA -0.162 4.308 4.470 -0.001 0.000 0.224 83 S C 2.260 176.843 174.600 -0.029 0.000 1.035 83 S CA 1.748 59.932 58.200 -0.026 0.000 1.018 83 S CB -0.227 62.968 63.200 -0.009 0.000 0.876 83 S HN 0.426 nan 8.310 nan 0.000 0.448 84 S N 1.084 116.769 115.700 -0.026 0.000 2.368 84 S HA -0.108 4.362 4.470 -0.001 0.000 0.225 84 S C 2.137 176.742 174.600 0.008 0.000 1.030 84 S CA 1.573 59.766 58.200 -0.013 0.000 0.999 84 S CB -0.674 62.508 63.200 -0.031 0.000 0.844 84 S HN 0.590 nan 8.310 nan 0.000 0.459 85 T N 2.341 116.870 114.554 -0.043 0.000 2.708 85 T HA -0.032 4.317 4.350 -0.001 0.000 0.266 85 T C 2.179 176.899 174.700 0.033 0.000 1.037 85 T CA 1.249 63.332 62.100 -0.028 0.000 1.146 85 T CB -0.554 68.208 68.868 -0.175 0.000 0.865 85 T HN 0.459 nan 8.240 nan 0.000 0.435 86 A N 1.124 123.933 122.820 -0.019 0.000 1.908 86 A HA -0.036 4.284 4.320 -0.001 0.000 0.218 86 A C 2.241 179.893 177.584 0.113 0.000 1.181 86 A CA 1.288 53.372 52.037 0.077 0.000 0.627 86 A CB -0.830 18.187 19.000 0.028 0.000 0.818 86 A HN 0.369 nan 8.150 nan 0.000 0.445 87 L N -1.824 119.434 121.223 0.058 0.000 2.056 87 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 87 L C 2.183 179.112 176.870 0.097 0.000 1.078 87 L CA 1.827 56.694 54.840 0.045 0.000 0.749 87 L CB -0.860 41.211 42.059 0.020 0.000 0.901 87 L HN 0.456 nan 8.230 nan 0.000 0.433 88 F N -0.644 119.296 119.950 -0.017 0.000 2.095 88 F HA -0.262 4.264 4.527 -0.001 0.000 0.298 88 F C 2.196 178.005 175.800 0.015 0.000 1.104 88 F CA 1.892 59.888 58.000 -0.008 0.000 1.232 88 F CB -0.476 38.512 39.000 -0.021 0.000 0.987 88 F HN 0.160 nan 8.300 nan 0.000 0.475 89 L N 0.747 121.958 121.223 -0.021 0.000 2.027 89 L HA 0.031 4.371 4.340 -0.001 0.000 0.206 89 L C 2.512 179.399 176.870 0.029 0.000 1.074 89 L CA 2.133 56.927 54.840 -0.078 0.000 0.745 89 L CB -1.550 40.509 42.059 0.001 0.000 0.898 89 L HN 0.147 nan 8.230 nan 0.000 0.433 90 A N -0.303 122.608 122.820 0.151 0.000 1.908 90 A HA -0.189 4.131 4.320 -0.001 0.000 0.218 90 A C 2.452 180.025 177.584 -0.019 0.000 1.181 90 A CA 2.151 54.227 52.037 0.065 0.000 0.627 90 A CB -1.287 17.651 19.000 -0.103 0.000 0.818 90 A HN 0.606 nan 8.150 nan 0.000 0.445 91 A N -0.459 122.331 122.820 -0.050 0.000 1.933 91 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 91 A C 2.125 179.661 177.584 -0.080 0.000 1.175 91 A CA 1.811 53.812 52.037 -0.059 0.000 0.628 91 A CB -0.397 18.575 19.000 -0.048 0.000 0.814 91 A HN 0.567 nan 8.150 nan 0.000 0.444 92 K N -0.497 119.814 120.400 -0.148 0.000 2.025 92 K HA -0.051 4.268 4.320 -0.001 0.000 0.207 92 K C 1.891 178.454 176.600 -0.062 0.000 1.049 92 K CA 1.371 57.575 56.287 -0.139 0.000 0.933 92 K CB -0.390 31.966 32.500 -0.239 0.000 0.714 92 K HN 0.292 nan 8.250 nan 0.000 0.438 93 V N 2.098 121.995 119.914 -0.028 0.000 2.332 93 V HA -0.189 3.930 4.120 -0.001 0.000 0.248 93 V C 1.553 177.656 176.094 0.016 0.000 1.055 93 V CA 1.672 63.984 62.300 0.019 0.000 1.038 93 V CB -0.305 31.575 31.823 0.096 0.000 0.651 93 V HN 0.294 nan 8.190 nan 0.000 0.450 94 E N 0.113 120.315 120.200 0.004 0.000 2.403 94 E HA 0.220 4.569 4.350 -0.001 0.000 0.187 94 E C 1.056 177.657 176.600 0.001 0.000 1.073 94 E CA 0.753 57.155 56.400 0.004 0.000 0.888 94 E CB -0.553 29.143 29.700 -0.006 0.000 1.035 94 E HN 0.801 nan 8.360 nan 0.000 0.471 95 E N 1.004 121.201 120.200 -0.005 0.000 2.476 95 E HA -0.253 4.096 4.350 -0.001 0.000 0.251 95 E C 0.204 176.804 176.600 -0.001 0.000 1.130 95 E CA 1.471 57.869 56.400 -0.003 0.000 0.736 95 E CB -2.938 26.765 29.700 0.006 0.000 1.298 95 E HN 0.578 nan 8.360 nan 0.000 0.400 96 Q N -2.001 117.795 119.800 -0.007 0.000 3.180 96 Q HA 0.703 5.042 4.340 -0.001 0.000 0.317 96 Q C 0.305 176.304 176.000 -0.001 0.000 0.824 96 Q CA -0.105 55.699 55.803 0.003 0.000 0.926 96 Q CB 0.696 29.439 28.738 0.008 0.000 1.487 96 Q HN 1.350 nan 8.270 nan 0.000 0.389 97 A N 1.973 124.786 122.820 -0.011 0.000 2.531 97 A HA 0.385 4.705 4.320 -0.001 0.000 0.236 97 A C -0.181 177.425 177.584 0.036 0.000 1.062 97 A CA 0.083 52.104 52.037 -0.027 0.000 0.760 97 A CB 0.340 19.317 19.000 -0.039 0.000 0.995 97 A HN 0.476 nan 8.150 nan 0.000 0.501 98 R N 1.507 122.045 120.500 0.064 0.000 2.670 98 R HA 0.341 4.681 4.340 -0.001 0.000 0.289 98 R C -0.666 175.799 176.300 0.276 0.000 0.965 98 R CA -0.768 55.435 56.100 0.172 0.000 0.899 98 R CB 1.623 32.002 30.300 0.132 0.000 1.173 98 R HN 0.805 nan 8.270 nan 0.000 0.456 99 K N 1.397 121.969 120.400 0.287 0.000 2.355 99 K HA -0.008 4.312 4.320 -0.001 0.000 0.270 99 K C 1.414 178.188 176.600 0.292 0.000 1.003 99 K CA -0.278 56.181 56.287 0.287 0.000 0.957 99 K CB 0.571 33.186 32.500 0.192 0.000 0.939 99 K HN 0.229 nan 8.250 nan 0.000 0.482 100 L N 3.034 124.362 121.223 0.175 0.000 2.079 100 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 100 L C 2.195 179.049 176.870 -0.026 0.000 1.081 100 L CA 1.866 56.592 54.840 -0.191 0.000 0.752 100 L CB -0.450 41.333 42.059 -0.460 0.000 0.896 100 L HN 0.801 nan 8.230 nan 0.000 0.433 101 E N -1.627 118.633 120.200 0.100 0.000 2.077 101 E HA -0.311 4.038 4.350 -0.001 0.000 0.193 101 E C 2.193 178.922 176.600 0.215 0.000 0.989 101 E CA 1.443 57.963 56.400 0.200 0.000 0.800 101 E CB -0.301 29.512 29.700 0.188 0.000 0.746 101 E HN 0.770 nan 8.360 nan 0.000 0.452 102 H N -0.600 118.522 119.070 0.087 0.000 2.321 102 H HA -0.104 4.451 4.556 -0.001 0.000 0.300 102 H C 2.136 177.513 175.328 0.082 0.000 1.087 102 H CA 1.403 57.500 56.048 0.082 0.000 1.319 102 H CB 0.271 30.084 29.762 0.084 0.000 1.379 102 H HN 0.086 nan 8.280 nan 0.000 0.501 103 V N 1.225 121.205 119.914 0.110 0.000 2.332 103 V HA -0.288 3.831 4.120 -0.001 0.000 0.248 103 V C 2.582 178.698 176.094 0.037 0.000 1.055 103 V CA 1.891 64.204 62.300 0.023 0.000 1.038 103 V CB -0.459 31.397 31.823 0.054 0.000 0.651 103 V HN 0.435 nan 8.190 nan 0.000 0.450 104 I N -0.551 120.048 120.570 0.048 0.000 2.226 104 I HA -0.247 3.923 4.170 -0.001 0.000 0.245 104 I C 2.573 178.776 176.117 0.143 0.000 1.100 104 I CA 1.652 62.989 61.300 0.062 0.000 1.374 104 I CB -0.364 37.656 38.000 0.033 0.000 1.057 104 I HN 0.271 nan 8.210 nan 0.000 0.413 105 K N 0.166 120.670 120.400 0.173 0.000 2.097 105 K HA -0.093 4.227 4.320 -0.001 0.000 0.205 105 K C 2.079 178.794 176.600 0.193 0.000 1.050 105 K CA 1.002 57.402 56.287 0.189 0.000 0.938 105 K CB -0.112 32.490 32.500 0.171 0.000 0.718 105 K HN 0.126 nan 8.250 nan 0.000 0.442 106 V N 1.488 121.488 119.914 0.143 0.000 2.343 106 V HA -0.268 3.852 4.120 -0.001 0.000 0.247 106 V C 2.340 178.479 176.094 0.075 0.000 1.051 106 V CA 2.056 64.407 62.300 0.085 0.000 1.036 106 V CB -0.607 31.210 31.823 -0.010 0.000 0.654 106 V HN 0.356 nan 8.190 nan 0.000 0.451 107 A N -0.578 122.288 122.820 0.078 0.000 1.908 107 A HA -0.326 3.994 4.320 -0.001 0.000 0.218 107 A C 2.091 179.738 177.584 0.105 0.000 1.181 107 A CA 2.423 54.499 52.037 0.066 0.000 0.627 107 A CB -0.894 18.143 19.000 0.062 0.000 0.818 107 A HN 0.743 nan 8.150 nan 0.000 0.445 108 H N -0.097 119.026 119.070 0.089 0.000 2.352 108 H HA 0.007 4.563 4.556 -0.001 0.000 0.299 108 H C 2.164 177.554 175.328 0.104 0.000 1.097 108 H CA 1.957 58.094 56.048 0.149 0.000 1.311 108 H CB -0.238 29.613 29.762 0.148 0.000 1.377 108 H HN 0.401 nan 8.280 nan 0.000 0.504 109 A N -0.546 122.338 122.820 0.108 0.000 1.933 109 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 109 A C 2.671 180.237 177.584 -0.030 0.000 1.175 109 A CA 1.474 53.531 52.037 0.034 0.000 0.628 109 A CB -1.100 17.948 19.000 0.079 0.000 0.814 109 A HN 0.640 nan 8.150 nan 0.000 0.444 110 C N -1.327 117.953 119.300 -0.034 0.000 2.486 110 C HA 0.140 4.599 4.460 -0.001 0.000 0.279 110 C C 2.552 177.461 174.990 -0.135 0.000 1.302 110 C CA 0.871 59.852 59.018 -0.061 0.000 1.720 110 C CB -1.200 26.516 27.740 -0.040 0.000 2.030 110 C HN 0.612 nan 8.230 nan 0.000 0.490 111 L N -1.227 119.857 121.223 -0.233 0.000 2.298 111 L HA 0.090 4.430 4.340 -0.001 0.000 0.209 111 L C 0.890 177.346 176.870 -0.689 0.000 1.084 111 L CA 1.062 55.614 54.840 -0.480 0.000 0.816 111 L CB -0.231 41.451 42.059 -0.629 0.000 0.967 111 L HN 0.453 nan 8.230 nan 0.000 0.460 112 H N -0.628 118.313 119.070 -0.215 0.000 2.624 112 H HA 0.208 4.763 4.556 -0.001 0.000 0.233 112 H C -1.759 173.383 175.328 -0.310 0.000 1.376 112 H CA -1.420 54.452 56.048 -0.294 0.000 1.137 112 H CB 0.308 29.799 29.762 -0.453 0.000 1.867 112 H HN 0.071 nan 8.280 nan 0.000 0.547 113 P HA -0.116 nan 4.420 nan 0.000 0.218 113 P C 1.253 178.541 177.300 -0.021 0.000 1.148 113 P CA 0.869 63.935 63.100 -0.057 0.000 0.822 113 P CB 0.490 32.168 31.700 -0.036 0.000 0.784 114 L N -1.561 119.657 121.223 -0.008 0.000 2.592 114 L HA 0.154 4.493 4.340 -0.001 0.000 0.227 114 L C 1.190 178.076 176.870 0.028 0.000 1.127 114 L CA 0.066 54.914 54.840 0.014 0.000 0.884 114 L CB -0.391 41.677 42.059 0.015 0.000 1.065 114 L HN -0.071 nan 8.230 nan 0.000 0.457 115 E N 1.050 121.267 120.200 0.029 0.000 2.345 115 E HA 0.278 4.628 4.350 -0.001 0.000 0.259 115 E C -2.014 174.666 176.600 0.133 0.000 1.117 115 E CA -1.802 54.640 56.400 0.071 0.000 0.913 115 E CB 0.247 29.992 29.700 0.075 0.000 1.057 115 E HN -0.057 nan 8.360 nan 0.000 0.432 116 P HA 0.109 nan 4.420 nan 0.000 0.272 116 P C -0.107 177.305 177.300 0.186 0.000 1.240 116 P CA -0.222 62.946 63.100 0.114 0.000 0.791 116 P CB 0.435 32.170 31.700 0.058 0.000 0.978 117 L N 0.689 121.979 121.223 0.111 0.000 2.483 117 L HA 0.073 4.413 4.340 -0.001 0.000 0.275 117 L C 0.718 177.547 176.870 -0.069 0.000 1.220 117 L CA -0.231 54.649 54.840 0.068 0.000 0.833 117 L CB -0.253 41.828 42.059 0.036 0.000 1.102 117 L HN 0.217 nan 8.230 nan 0.000 0.490 118 L N 1.875 122.973 121.223 -0.208 0.000 2.416 118 L HA 0.057 4.397 4.340 -0.001 0.000 0.272 118 L C 0.208 176.956 176.870 -0.203 0.000 1.161 118 L CA -0.056 54.630 54.840 -0.256 0.000 0.845 118 L CB 0.340 42.239 42.059 -0.267 0.000 1.119 118 L HN 0.540 nan 8.230 nan 0.000 0.464 119 D N 1.897 122.195 120.400 -0.169 0.000 2.365 119 D HA 0.055 4.694 4.640 -0.001 0.000 0.237 119 D C 0.949 177.064 176.300 -0.307 0.000 1.190 119 D CA -0.094 53.800 54.000 -0.177 0.000 0.867 119 D CB 1.467 42.212 40.800 -0.093 0.000 1.050 119 D HN 0.468 nan 8.370 nan 0.000 0.491 120 T N 2.986 117.246 114.554 -0.489 0.000 2.929 120 T HA -0.113 4.236 4.350 -0.001 0.000 0.271 120 T C 1.330 175.826 174.700 -0.341 0.000 1.085 120 T CA 1.083 62.673 62.100 -0.850 0.000 1.125 120 T CB 0.213 68.696 68.868 -0.642 0.000 0.874 120 T HN 0.249 nan 8.240 nan 0.000 0.494 121 K N 0.773 121.075 120.400 -0.164 0.000 2.426 121 K HA 0.151 4.470 4.320 -0.001 0.000 0.193 121 K C 0.850 177.450 176.600 -0.000 0.000 1.028 121 K CA -0.124 56.132 56.287 -0.052 0.000 1.047 121 K CB -0.360 32.108 32.500 -0.052 0.000 0.821 121 K HN 0.550 nan 8.250 nan 0.000 0.513 122 C N -1.409 117.898 119.300 0.010 0.000 2.459 122 C HA 0.559 5.019 4.460 -0.001 0.000 0.374 122 C C 1.674 176.706 174.990 0.070 0.000 1.241 122 C CA -0.213 58.824 59.018 0.032 0.000 2.352 122 C CB 0.878 28.628 27.740 0.017 0.000 2.490 122 C HN 0.577 nan 8.230 nan 0.000 0.583 123 D N 1.236 121.660 120.400 0.041 0.000 2.149 123 D HA 0.008 4.647 4.640 -0.001 0.000 0.198 123 D C 2.057 178.374 176.300 0.029 0.000 0.990 123 D CA 1.983 56.002 54.000 0.032 0.000 0.839 123 D CB -0.336 40.472 40.800 0.014 0.000 0.948 123 D HN 1.207 nan 8.370 nan 0.000 0.460 124 A N -1.031 121.809 122.820 0.033 0.000 1.898 124 A HA 0.069 4.389 4.320 -0.001 0.000 0.216 124 A C 2.176 179.773 177.584 0.021 0.000 1.181 124 A CA 1.765 53.813 52.037 0.018 0.000 0.620 124 A CB -0.742 18.267 19.000 0.015 0.000 0.819 124 A HN 0.672 nan 8.150 nan 0.000 0.442 125 Y N 0.551 120.822 120.300 -0.049 0.000 2.163 125 Y HA -0.126 4.424 4.550 -0.001 0.000 0.288 125 Y C 1.943 177.815 175.900 -0.047 0.000 1.136 125 Y CA 1.762 59.828 58.100 -0.056 0.000 1.147 125 Y CB -0.262 38.159 38.460 -0.065 0.000 0.987 125 Y HN 0.202 nan 8.280 nan 0.000 0.509 126 L N 0.073 121.332 121.223 0.060 0.000 2.042 126 L HA -0.310 4.030 4.340 -0.001 0.000 0.210 126 L C 2.985 179.784 176.870 -0.119 0.000 1.076 126 L CA 1.824 56.651 54.840 -0.021 0.000 0.749 126 L CB -1.399 40.689 42.059 0.049 0.000 0.893 126 L HN 0.453 nan 8.230 nan 0.000 0.432 127 Q N 0.658 120.405 119.800 -0.089 0.000 2.119 127 Q HA -0.257 4.082 4.340 -0.001 0.000 0.201 127 Q C 2.058 177.979 176.000 -0.131 0.000 0.972 127 Q CA 1.658 57.409 55.803 -0.087 0.000 0.847 127 Q CB -0.920 27.787 28.738 -0.051 0.000 0.903 127 Q HN 0.782 nan 8.270 nan 0.000 0.433 128 Q N 0.397 120.086 119.800 -0.185 0.000 2.224 128 Q HA -0.138 4.202 4.340 -0.001 0.000 0.203 128 Q C 2.113 177.948 176.000 -0.275 0.000 0.970 128 Q CA 2.100 57.780 55.803 -0.204 0.000 0.865 128 Q CB -0.709 27.918 28.738 -0.186 0.000 0.922 128 Q HN 0.673 nan 8.270 nan 0.000 0.445 129 T N -0.793 113.531 114.554 -0.384 0.000 2.777 129 T HA -0.085 4.265 4.350 -0.001 0.000 0.266 129 T C 1.922 176.497 174.700 -0.209 0.000 1.040 129 T CA 1.052 62.945 62.100 -0.345 0.000 1.141 129 T CB -0.219 68.427 68.868 -0.369 0.000 0.868 129 T HN 0.320 nan 8.240 nan 0.000 0.444 130 R N 0.910 121.318 120.500 -0.153 0.000 2.081 130 R HA -0.014 4.326 4.340 -0.001 0.000 0.235 130 R C 2.737 178.987 176.300 -0.083 0.000 1.131 130 R CA 1.614 57.657 56.100 -0.094 0.000 0.960 130 R CB -0.363 29.898 30.300 -0.065 0.000 0.856 130 R HN 0.653 nan 8.270 nan 0.000 0.436 131 E N 1.146 121.292 120.200 -0.090 0.000 2.077 131 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 131 E C 2.005 178.559 176.600 -0.076 0.000 0.989 131 E CA 0.966 57.326 56.400 -0.065 0.000 0.800 131 E CB 0.002 29.666 29.700 -0.060 0.000 0.746 131 E HN 0.274 nan 8.360 nan 0.000 0.452 132 L N 0.243 121.390 121.223 -0.126 0.000 2.083 132 L HA -0.168 4.172 4.340 -0.001 0.000 0.209 132 L C 2.494 179.288 176.870 -0.127 0.000 1.083 132 L CA 0.583 55.332 54.840 -0.153 0.000 0.752 132 L CB -0.186 41.725 42.059 -0.247 0.000 0.899 132 L HN 0.120 nan 8.230 nan 0.000 0.433 133 V N -0.527 119.320 119.914 -0.112 0.000 2.358 133 V HA -0.264 3.856 4.120 -0.001 0.000 0.246 133 V C 2.573 178.659 176.094 -0.014 0.000 1.047 133 V CA 1.481 63.752 62.300 -0.048 0.000 1.035 133 V CB -0.083 31.717 31.823 -0.039 0.000 0.658 133 V HN 0.244 nan 8.190 nan 0.000 0.452 134 I N -0.461 120.096 120.570 -0.022 0.000 2.226 134 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 134 I C 2.271 178.383 176.117 -0.008 0.000 1.100 134 I CA 1.219 62.518 61.300 -0.003 0.000 1.374 134 I CB -0.926 37.078 38.000 0.006 0.000 1.057 134 I HN 0.363 nan 8.210 nan 0.000 0.413 135 L N -0.228 120.977 121.223 -0.030 0.000 2.141 135 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 135 L C 2.647 179.452 176.870 -0.109 0.000 1.094 135 L CA 1.659 56.456 54.840 -0.073 0.000 0.763 135 L CB -0.661 41.335 42.059 -0.105 0.000 0.908 135 L HN 0.412 nan 8.230 nan 0.000 0.437 136 E N -0.190 119.975 120.200 -0.058 0.000 2.077 136 E HA -0.207 4.142 4.350 -0.001 0.000 0.193 136 E C 1.951 178.510 176.600 -0.068 0.000 0.989 136 E CA 1.757 58.136 56.400 -0.036 0.000 0.800 136 E CB 0.126 29.879 29.700 0.088 0.000 0.746 136 E HN 0.398 nan 8.360 nan 0.000 0.452 137 T N 1.260 115.794 114.554 -0.032 0.000 2.708 137 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 137 T C 1.923 176.579 174.700 -0.072 0.000 1.037 137 T CA 1.353 63.437 62.100 -0.026 0.000 1.146 137 T CB -0.186 68.694 68.868 0.020 0.000 0.865 137 T HN 0.180 nan 8.240 nan 0.000 0.435 138 I N 0.869 121.406 120.570 -0.055 0.000 2.163 138 I HA -0.213 3.956 4.170 -0.001 0.000 0.243 138 I C 2.584 178.655 176.117 -0.075 0.000 1.085 138 I CA 1.392 62.660 61.300 -0.053 0.000 1.347 138 I CB -0.380 37.594 38.000 -0.044 0.000 1.044 138 I HN 0.267 nan 8.210 nan 0.000 0.408 139 M N 0.733 120.276 119.600 -0.095 0.000 2.086 139 M HA -0.236 4.243 4.480 -0.001 0.000 0.261 139 M C 2.324 178.465 176.300 -0.266 0.000 1.067 139 M CA 1.956 57.200 55.300 -0.092 0.000 1.116 139 M CB -0.076 32.389 32.600 -0.225 0.000 1.348 139 M HN 0.157 nan 8.290 nan 0.000 0.407 140 L N 0.045 121.039 121.223 -0.381 0.000 2.042 140 L HA -0.270 4.069 4.340 -0.001 0.000 0.210 140 L C 2.563 178.827 176.870 -1.010 0.000 1.076 140 L CA 1.661 56.083 54.840 -0.697 0.000 0.749 140 L CB -0.733 40.933 42.059 -0.655 0.000 0.893 140 L HN 0.439 nan 8.230 nan 0.000 0.432 141 Q N -0.881 118.523 119.800 -0.661 0.000 2.050 141 Q HA -0.186 4.154 4.340 -0.001 0.000 0.202 141 Q C 2.208 178.059 176.000 -0.247 0.000 0.980 141 Q CA 2.119 57.681 55.803 -0.402 0.000 0.840 141 Q CB -0.273 28.397 28.738 -0.113 0.000 0.898 141 Q HN 0.462 nan 8.270 nan 0.000 0.424 142 T N 1.393 115.833 114.554 -0.191 0.000 2.746 142 T HA -0.101 4.248 4.350 -0.001 0.000 0.267 142 T C 1.661 176.322 174.700 -0.066 0.000 1.039 142 T CA 0.921 62.932 62.100 -0.148 0.000 1.142 142 T CB -0.159 68.654 68.868 -0.091 0.000 0.866 142 T HN 0.192 nan 8.240 nan 0.000 0.444 143 L N 0.562 121.694 121.223 -0.152 0.000 2.622 143 L HA 0.152 4.491 4.340 -0.001 0.000 0.233 143 L C 1.947 178.851 176.870 0.057 0.000 1.156 143 L CA 0.432 55.167 54.840 -0.175 0.000 0.866 143 L CB -0.785 41.003 42.059 -0.452 0.000 0.980 143 L HN 0.511 nan 8.230 nan 0.000 0.448 144 G N -0.378 108.434 108.800 0.021 0.000 2.179 144 G HA2 -0.359 3.600 3.960 -0.001 0.000 0.257 144 G HA3 -0.359 3.600 3.960 -0.001 0.000 0.257 144 G C 0.419 175.474 174.900 0.258 0.000 1.010 144 G CA 0.140 45.341 45.100 0.169 0.000 0.736 144 G HN 0.370 nan 8.290 nan 0.000 0.513 145 F N -1.408 118.528 119.950 -0.023 0.000 3.006 145 F HA -0.191 4.335 4.527 -0.001 0.000 0.289 145 F C 0.986 176.754 175.800 -0.053 0.000 0.772 145 F CA 1.497 59.464 58.000 -0.055 0.000 1.162 145 F CB -1.518 37.463 39.000 -0.031 0.000 1.382 145 F HN 0.563 nan 8.300 nan 0.000 0.406 146 E N 2.123 122.344 120.200 0.036 0.000 1.856 146 E HA 0.280 4.629 4.350 -0.001 0.000 0.263 146 E C 1.362 177.909 176.600 -0.090 0.000 1.137 146 E CA 0.015 56.420 56.400 0.008 0.000 1.007 146 E CB -0.108 29.627 29.700 0.058 0.000 1.117 146 E HN 0.611 nan 8.360 nan 0.000 0.438 147 I N -0.036 120.518 120.570 -0.026 0.000 3.226 147 I HA 0.105 4.275 4.170 -0.001 0.000 0.277 147 I C 0.383 176.581 176.117 0.135 0.000 1.243 147 I CA -0.176 61.135 61.300 0.018 0.000 1.459 147 I CB 0.242 38.246 38.000 0.007 0.000 1.093 147 I HN 0.059 nan 8.210 nan 0.000 0.453 148 T N 5.356 119.946 114.554 0.060 0.000 2.738 148 T HA 0.395 4.745 4.350 -0.001 0.000 0.293 148 T C 0.054 174.750 174.700 -0.006 0.000 0.913 148 T CA 0.092 62.214 62.100 0.037 0.000 1.103 148 T CB 0.817 69.703 68.868 0.031 0.000 0.880 148 T HN 0.075 nan 8.240 nan 0.000 0.526 149 I N 3.347 123.884 120.570 -0.055 0.000 2.433 149 I HA 0.349 4.518 4.170 -0.001 0.000 0.292 149 I C 0.461 176.389 176.117 -0.315 0.000 1.001 149 I CA -0.915 60.267 61.300 -0.197 0.000 1.119 149 I CB 1.657 39.481 38.000 -0.293 0.000 1.289 149 I HN 0.598 nan 8.210 nan 0.000 0.438 150 E N 5.563 125.605 120.200 -0.263 0.000 2.197 150 E HA 0.378 4.728 4.350 -0.001 0.000 0.281 150 E C -0.773 175.657 176.600 -0.283 0.000 0.995 150 E CA -0.565 55.724 56.400 -0.185 0.000 0.808 150 E CB 1.501 31.192 29.700 -0.015 0.000 1.093 150 E HN 0.430 nan 8.360 nan 0.000 0.394 151 H N 2.215 121.342 119.070 0.094 0.000 2.621 151 H HA 0.160 4.715 4.556 -0.001 0.000 0.360 151 H C -1.670 173.753 175.328 0.159 0.000 1.163 151 H CA -2.352 53.777 56.048 0.136 0.000 1.194 151 H CB 1.491 31.332 29.762 0.132 0.000 1.649 151 H HN 0.356 nan 8.280 nan 0.000 0.532 152 P HA -0.154 nan 4.420 nan 0.000 0.220 152 P C 0.777 178.122 177.300 0.075 0.000 1.148 152 P CA 1.377 64.553 63.100 0.126 0.000 0.803 152 P CB 0.311 32.030 31.700 0.031 0.000 0.782 153 H N 0.472 119.545 119.070 0.004 0.000 2.353 153 H HA -0.119 4.436 4.556 -0.001 0.000 0.298 153 H C 2.174 177.528 175.328 0.043 0.000 1.103 153 H CA 2.576 58.561 56.048 -0.105 0.000 1.293 153 H CB -1.595 27.981 29.762 -0.310 0.000 1.372 153 H HN 0.261 nan 8.280 nan 0.000 0.501 154 T N -1.451 113.232 114.554 0.214 0.000 2.788 154 T HA -0.150 4.199 4.350 -0.001 0.000 0.268 154 T C 1.530 176.318 174.700 0.147 0.000 1.044 154 T CA 1.424 63.629 62.100 0.176 0.000 1.139 154 T CB -0.155 68.806 68.868 0.154 0.000 0.867 154 T HN 0.327 nan 8.240 nan 0.000 0.454 155 D N 1.188 121.671 120.400 0.137 0.000 2.144 155 D HA -0.021 4.619 4.640 -0.001 0.000 0.200 155 D C 2.365 178.747 176.300 0.136 0.000 0.978 155 D CA 0.721 54.801 54.000 0.134 0.000 0.833 155 D CB -0.317 40.562 40.800 0.132 0.000 0.961 155 D HN 0.300 nan 8.370 nan 0.000 0.470 156 V N 1.283 121.265 119.914 0.114 0.000 2.255 156 V HA -0.223 3.896 4.120 -0.001 0.000 0.247 156 V C 2.769 178.935 176.094 0.119 0.000 1.051 156 V CA 1.180 63.541 62.300 0.102 0.000 1.018 156 V CB -0.512 31.332 31.823 0.036 0.000 0.641 156 V HN 0.041 nan 8.190 nan 0.000 0.445 157 V N -0.384 119.623 119.914 0.156 0.000 2.295 157 V HA -0.303 3.817 4.120 -0.001 0.000 0.246 157 V C 2.422 178.579 176.094 0.105 0.000 1.049 157 V CA 2.172 64.563 62.300 0.152 0.000 1.024 157 V CB -0.762 31.178 31.823 0.195 0.000 0.648 157 V HN 0.533 nan 8.190 nan 0.000 0.447 158 K N -0.748 119.718 120.400 0.110 0.000 2.044 158 K HA -0.261 4.059 4.320 -0.001 0.000 0.210 158 K C 2.327 178.979 176.600 0.087 0.000 1.049 158 K CA 1.956 58.299 56.287 0.094 0.000 0.927 158 K CB -0.643 31.919 32.500 0.104 0.000 0.713 158 K HN 0.575 nan 8.250 nan 0.000 0.443 159 C N 1.154 120.518 119.300 0.108 0.000 2.453 159 C HA -0.110 4.349 4.460 -0.001 0.000 0.277 159 C C 3.019 178.034 174.990 0.042 0.000 1.262 159 C CA 1.780 60.866 59.018 0.113 0.000 1.718 159 C CB -1.129 26.724 27.740 0.189 0.000 2.031 159 C HN 0.684 nan 8.230 nan 0.000 0.480 160 T N -1.166 113.395 114.554 0.012 0.000 2.788 160 T HA -0.224 4.126 4.350 -0.001 0.000 0.268 160 T C 1.706 176.385 174.700 -0.035 0.000 1.044 160 T CA 1.821 63.888 62.100 -0.055 0.000 1.139 160 T CB -0.617 68.210 68.868 -0.068 0.000 0.867 160 T HN 0.761 nan 8.240 nan 0.000 0.454 161 Q N 0.692 120.494 119.800 0.004 0.000 2.046 161 Q HA 0.100 4.439 4.340 -0.001 0.000 0.200 161 Q C 2.487 178.493 176.000 0.011 0.000 0.975 161 Q CA 1.380 57.189 55.803 0.010 0.000 0.836 161 Q CB -0.412 28.341 28.738 0.025 0.000 0.896 161 Q HN 0.504 nan 8.270 nan 0.000 0.428 162 L N 0.379 121.611 121.223 0.016 0.000 2.093 162 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 162 L C 2.194 179.067 176.870 0.005 0.000 1.085 162 L CA 0.708 55.551 54.840 0.005 0.000 0.755 162 L CB -0.375 41.683 42.059 -0.002 0.000 0.904 162 L HN 0.218 nan 8.230 nan 0.000 0.435 163 V N -2.969 116.954 119.914 0.015 0.000 3.630 163 V HA 0.120 4.240 4.120 -0.001 0.000 0.273 163 V C 0.981 177.131 176.094 0.092 0.000 1.248 163 V CA -0.201 62.127 62.300 0.045 0.000 1.170 163 V CB -0.883 30.961 31.823 0.035 0.000 0.899 163 V HN 0.508 nan 8.190 nan 0.000 0.457 164 R N -0.285 120.251 120.500 0.059 0.000 3.336 164 R HA -0.146 4.193 4.340 -0.001 0.000 0.260 164 R C 0.612 176.987 176.300 0.125 0.000 1.032 164 R CA 0.482 56.636 56.100 0.090 0.000 0.693 164 R CB -2.063 28.306 30.300 0.115 0.000 1.134 164 R HN 0.940 nan 8.270 nan 0.000 0.433 165 A N 1.243 124.027 122.820 -0.059 0.000 2.483 165 A HA 0.328 4.648 4.320 -0.001 0.000 0.238 165 A C 1.039 178.475 177.584 -0.248 0.000 1.070 165 A CA 0.392 52.206 52.037 -0.373 0.000 0.770 165 A CB 0.377 19.117 19.000 -0.433 0.000 1.008 165 A HN 0.551 nan 8.150 nan 0.000 0.497 166 S N 1.511 116.975 115.700 -0.393 0.000 2.580 166 S HA 0.094 4.563 4.470 -0.001 0.000 0.266 166 S C 1.142 175.645 174.600 -0.162 0.000 1.354 166 S CA 0.248 58.373 58.200 -0.124 0.000 1.008 166 S CB 0.600 63.796 63.200 -0.006 0.000 0.898 166 S HN 0.857 nan 8.310 nan 0.000 0.555 167 K N 0.385 120.732 120.400 -0.088 0.000 2.097 167 K HA -0.218 4.101 4.320 -0.001 0.000 0.206 167 K C 1.425 177.962 176.600 -0.105 0.000 1.049 167 K CA 1.843 58.078 56.287 -0.087 0.000 0.933 167 K CB -0.654 31.806 32.500 -0.066 0.000 0.717 167 K HN 0.672 nan 8.250 nan 0.000 0.442 168 D N 1.353 121.680 120.400 -0.123 0.000 2.097 168 D HA -0.203 4.437 4.640 -0.001 0.000 0.195 168 D C 1.971 178.186 176.300 -0.140 0.000 0.989 168 D CA 1.013 54.927 54.000 -0.144 0.000 0.827 168 D CB -0.063 40.642 40.800 -0.159 0.000 0.966 168 D HN 0.240 nan 8.370 nan 0.000 0.456 169 L N 0.343 121.425 121.223 -0.235 0.000 2.056 169 L HA 0.089 4.429 4.340 -0.001 0.000 0.207 169 L C 2.234 178.988 176.870 -0.193 0.000 1.078 169 L CA 2.114 56.767 54.840 -0.311 0.000 0.749 169 L CB -1.066 40.553 42.059 -0.734 0.000 0.901 169 L HN 0.091 nan 8.230 nan 0.000 0.433 170 A N -0.991 121.726 122.820 -0.172 0.000 1.877 170 A HA -0.267 4.052 4.320 -0.001 0.000 0.216 170 A C 2.218 179.831 177.584 0.049 0.000 1.186 170 A CA 1.938 53.936 52.037 -0.066 0.000 0.620 170 A CB -0.623 18.340 19.000 -0.063 0.000 0.822 170 A HN 0.650 nan 8.150 nan 0.000 0.443 171 Q N -1.062 118.768 119.800 0.049 0.000 2.079 171 Q HA -0.114 4.226 4.340 -0.001 0.000 0.200 171 Q C 2.206 178.386 176.000 0.300 0.000 0.974 171 Q CA 1.910 57.802 55.803 0.147 0.000 0.840 171 Q CB -0.346 28.454 28.738 0.103 0.000 0.898 171 Q HN 0.674 nan 8.270 nan 0.000 0.430 172 T N 0.272 114.994 114.554 0.279 0.000 2.746 172 T HA -0.122 4.228 4.350 -0.001 0.000 0.267 172 T C 2.067 176.937 174.700 0.284 0.000 1.039 172 T CA 1.417 63.743 62.100 0.376 0.000 1.142 172 T CB -0.171 68.847 68.868 0.250 0.000 0.866 172 T HN 0.180 nan 8.240 nan 0.000 0.444 173 S N 0.261 116.069 115.700 0.180 0.000 2.356 173 S HA -0.080 4.390 4.470 -0.001 0.000 0.223 173 S C 1.706 176.401 174.600 0.159 0.000 1.032 173 S CA 0.958 59.240 58.200 0.136 0.000 1.005 173 S CB -0.503 62.730 63.200 0.056 0.000 0.867 173 S HN 0.607 nan 8.310 nan 0.000 0.449 174 Y N 0.846 121.196 120.300 0.084 0.000 2.181 174 Y HA -0.181 4.369 4.550 -0.001 0.000 0.288 174 Y C 2.126 178.101 175.900 0.126 0.000 1.146 174 Y CA 1.486 59.640 58.100 0.090 0.000 1.164 174 Y CB -0.335 38.214 38.460 0.147 0.000 0.982 174 Y HN 0.232 nan 8.280 nan 0.000 0.515 175 F N 0.270 120.339 119.950 0.199 0.000 2.126 175 F HA -0.312 4.214 4.527 -0.001 0.000 0.299 175 F C 1.993 177.748 175.800 -0.075 0.000 1.096 175 F CA 1.608 59.587 58.000 -0.035 0.000 1.255 175 F CB -0.464 38.292 39.000 -0.407 0.000 0.997 175 F HN 0.076 nan 8.300 nan 0.000 0.479 176 M N -0.017 119.569 119.600 -0.024 0.000 2.229 176 M HA -0.046 4.434 4.480 -0.001 0.000 0.264 176 M C 2.496 178.835 176.300 0.066 0.000 1.063 176 M CA 1.374 56.656 55.300 -0.030 0.000 1.114 176 M CB -2.069 30.587 32.600 0.093 0.000 1.387 176 M HN 0.259 nan 8.290 nan 0.000 0.420 177 A N 0.026 122.797 122.820 -0.082 0.000 1.877 177 A HA -0.142 4.178 4.320 -0.001 0.000 0.216 177 A C 2.352 179.839 177.584 -0.162 0.000 1.186 177 A CA 2.310 54.170 52.037 -0.296 0.000 0.620 177 A CB -1.123 17.340 19.000 -0.894 0.000 0.822 177 A HN 0.464 nan 8.150 nan 0.000 0.443 178 T N 0.735 115.281 114.554 -0.013 0.000 2.708 178 T HA -0.143 4.207 4.350 -0.001 0.000 0.266 178 T C 1.854 176.557 174.700 0.006 0.000 1.037 178 T CA 1.357 63.551 62.100 0.157 0.000 1.146 178 T CB -0.458 68.493 68.868 0.140 0.000 0.865 178 T HN 0.490 nan 8.240 nan 0.000 0.435 179 N N 1.468 120.061 118.700 -0.178 0.000 2.137 179 N HA -0.124 4.615 4.740 -0.001 0.000 0.190 179 N C 2.252 177.818 175.510 0.094 0.000 1.017 179 N CA 1.665 54.635 53.050 -0.135 0.000 0.859 179 N CB -0.399 37.916 38.487 -0.286 0.000 1.002 179 N HN 0.568 nan 8.380 nan 0.000 0.428 180 S N 0.748 116.494 115.700 0.077 0.000 2.382 180 S HA -0.037 4.433 4.470 -0.001 0.000 0.228 180 S C 2.170 176.703 174.600 -0.111 0.000 1.027 180 S CA 0.567 58.614 58.200 -0.254 0.000 0.991 180 S CB -0.563 62.483 63.200 -0.257 0.000 0.823 180 S HN 0.233 nan 8.310 nan 0.000 0.469 181 L N 0.514 121.782 121.223 0.073 0.000 2.072 181 L HA -0.040 4.300 4.340 -0.001 0.000 0.205 181 L C 3.018 180.020 176.870 0.220 0.000 1.079 181 L CA 1.541 56.477 54.840 0.161 0.000 0.752 181 L CB -0.664 41.517 42.059 0.202 0.000 0.906 181 L HN 0.458 nan 8.230 nan 0.000 0.436 182 H N -0.349 118.747 119.070 0.044 0.000 2.353 182 H HA -0.089 4.466 4.556 -0.001 0.000 0.300 182 H C 1.946 177.290 175.328 0.027 0.000 1.090 182 H CA 1.369 57.434 56.048 0.028 0.000 1.327 182 H CB 0.350 30.101 29.762 -0.019 0.000 1.383 182 H HN 0.320 nan 8.280 nan 0.000 0.508 183 L N 0.088 121.379 121.223 0.114 0.000 2.701 183 L HA 0.103 4.443 4.340 -0.001 0.000 0.238 183 L C 0.861 177.673 176.870 -0.097 0.000 1.106 183 L CA 0.069 54.925 54.840 0.026 0.000 0.898 183 L CB 0.720 42.810 42.059 0.052 0.000 1.188 183 L HN 0.164 nan 8.230 nan 0.000 0.508 184 T N -4.252 110.165 114.554 -0.227 0.000 2.888 184 T HA 0.292 4.641 4.350 -0.001 0.000 0.288 184 T C 0.584 175.070 174.700 -0.357 0.000 1.063 184 T CA -0.062 61.770 62.100 -0.446 0.000 1.010 184 T CB 1.887 70.069 68.868 -1.144 0.000 1.214 184 T HN 0.020 nan 8.240 nan 0.000 0.533 185 T N -0.587 113.767 114.554 -0.333 0.000 3.251 185 T HA 0.265 4.615 4.350 -0.001 0.000 0.259 185 T C 0.777 175.453 174.700 -0.039 0.000 0.998 185 T CA -0.529 61.394 62.100 -0.296 0.000 0.905 185 T CB -0.821 67.954 68.868 -0.154 0.000 1.067 185 T HN 0.417 nan 8.240 nan 0.000 0.569 186 F N 1.939 121.835 119.950 -0.090 0.000 2.192 186 F HA -0.058 4.468 4.527 -0.001 0.000 0.301 186 F C 2.859 178.721 175.800 0.103 0.000 1.079 186 F CA -0.374 57.666 58.000 0.065 0.000 1.303 186 F CB -1.430 37.582 39.000 0.019 0.000 1.024 186 F HN 0.591 nan 8.300 nan 0.000 0.494 187 C N -0.712 118.706 119.300 0.196 0.000 2.437 187 C HA -0.011 4.449 4.460 -0.001 0.000 0.283 187 C C 2.282 177.405 174.990 0.221 0.000 1.424 187 C CA 0.179 59.314 59.018 0.195 0.000 1.782 187 C CB -1.874 25.941 27.740 0.124 0.000 1.833 187 C HN 0.422 nan 8.230 nan 0.000 0.532 188 L N -0.058 121.276 121.223 0.185 0.000 2.607 188 L HA 0.155 4.495 4.340 -0.001 0.000 0.228 188 L C 2.485 179.596 176.870 0.402 0.000 1.123 188 L CA 0.592 55.610 54.840 0.297 0.000 0.890 188 L CB -0.445 41.709 42.059 0.158 0.000 1.103 188 L HN 0.444 nan 8.230 nan 0.000 0.468 189 Q N -1.704 118.250 119.800 0.256 0.000 2.459 189 Q HA 0.201 4.541 4.340 -0.001 0.000 0.260 189 Q C -0.594 175.131 176.000 -0.458 0.000 0.828 189 Q CA 0.210 55.930 55.803 -0.140 0.000 0.987 189 Q CB 0.960 29.416 28.738 -0.471 0.000 1.216 189 Q HN 0.235 nan 8.270 nan 0.000 0.558 190 Y N 0.623 121.004 120.300 0.134 0.000 2.536 190 Y HA 0.372 4.921 4.550 -0.001 0.000 0.347 190 Y C -0.012 175.862 175.900 -0.043 0.000 1.000 190 Y CA -1.385 56.657 58.100 -0.097 0.000 1.051 190 Y CB 0.981 39.342 38.460 -0.165 0.000 1.259 190 Y HN -0.320 nan 8.280 nan 0.000 0.468 191 K N 2.611 122.970 120.400 -0.067 0.000 2.355 191 K HA 0.101 4.420 4.320 -0.001 0.000 0.270 191 K C -1.877 174.793 176.600 0.117 0.000 1.003 191 K CA -1.357 54.938 56.287 0.013 0.000 0.957 191 K CB 0.611 33.064 32.500 -0.079 0.000 0.939 191 K HN 0.353 nan 8.250 nan 0.000 0.482 192 P HA -0.167 nan 4.420 nan 0.000 0.218 192 P C 1.156 178.516 177.300 0.100 0.000 1.148 192 P CA 1.559 64.742 63.100 0.139 0.000 0.822 192 P CB -0.055 31.728 31.700 0.138 0.000 0.784 193 T N -3.046 111.558 114.554 0.083 0.000 2.788 193 T HA -0.091 4.259 4.350 -0.001 0.000 0.268 193 T C 1.855 176.583 174.700 0.046 0.000 1.044 193 T CA 1.137 63.283 62.100 0.076 0.000 1.139 193 T CB -1.494 67.416 68.868 0.070 0.000 0.867 193 T HN -0.096 nan 8.240 nan 0.000 0.454 194 V N 1.857 121.770 119.914 -0.002 0.000 2.307 194 V HA -0.098 4.021 4.120 -0.001 0.000 0.245 194 V C 2.740 178.773 176.094 -0.102 0.000 1.045 194 V CA 1.215 63.463 62.300 -0.087 0.000 1.024 194 V CB -0.647 31.090 31.823 -0.144 0.000 0.651 194 V HN 0.406 nan 8.190 nan 0.000 0.449 195 I N 0.807 121.343 120.570 -0.057 0.000 2.286 195 I HA -0.195 3.975 4.170 -0.001 0.000 0.248 195 I C 2.738 178.873 176.117 0.031 0.000 1.115 195 I CA 1.766 63.039 61.300 -0.044 0.000 1.392 195 I CB -1.825 36.201 38.000 0.043 0.000 1.065 195 I HN 0.296 nan 8.210 nan 0.000 0.418 196 A N 0.397 123.255 122.820 0.062 0.000 1.892 196 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 196 A C 2.614 180.316 177.584 0.197 0.000 1.188 196 A CA 2.222 54.321 52.037 0.104 0.000 0.631 196 A CB -1.252 17.822 19.000 0.123 0.000 0.822 196 A HN 0.515 nan 8.150 nan 0.000 0.447 197 C N -1.401 118.026 119.300 0.213 0.000 2.429 197 C HA -0.042 4.417 4.460 -0.001 0.000 0.277 197 C C 2.735 177.928 174.990 0.337 0.000 1.262 197 C CA 0.906 60.143 59.018 0.365 0.000 1.733 197 C CB -1.304 26.496 27.740 0.101 0.000 2.010 197 C HN 0.471 nan 8.230 nan 0.000 0.483 198 V N 0.058 120.043 119.914 0.119 0.000 2.332 198 V HA -0.302 3.817 4.120 -0.001 0.000 0.248 198 V C 2.486 178.744 176.094 0.275 0.000 1.055 198 V CA 2.333 64.710 62.300 0.129 0.000 1.038 198 V CB -0.874 30.934 31.823 -0.024 0.000 0.651 198 V HN 0.689 nan 8.190 nan 0.000 0.450 199 C N -0.427 119.019 119.300 0.243 0.000 2.446 199 C HA -0.061 4.398 4.460 -0.001 0.000 0.277 199 C C 2.576 177.689 174.990 0.206 0.000 1.275 199 C CA 0.729 59.890 59.018 0.239 0.000 1.727 199 C CB -0.861 26.970 27.740 0.152 0.000 2.010 199 C HN 0.522 nan 8.230 nan 0.000 0.486 200 I N -0.020 120.671 120.570 0.202 0.000 2.226 200 I HA -0.218 3.951 4.170 -0.001 0.000 0.245 200 I C 2.548 178.744 176.117 0.132 0.000 1.100 200 I CA 1.797 63.142 61.300 0.074 0.000 1.374 200 I CB -0.673 37.281 38.000 -0.077 0.000 1.057 200 I HN 0.436 nan 8.210 nan 0.000 0.413 201 H N 1.211 120.460 119.070 0.298 0.000 2.290 201 H HA -0.223 4.332 4.556 -0.001 0.000 0.298 201 H C 2.141 177.603 175.328 0.224 0.000 1.087 201 H CA 1.974 58.240 56.048 0.365 0.000 1.291 201 H CB -0.239 29.750 29.762 0.380 0.000 1.369 201 H HN 0.223 nan 8.280 nan 0.000 0.492 202 L N -0.435 120.911 121.223 0.205 0.000 2.012 202 L HA -0.198 4.142 4.340 -0.001 0.000 0.210 202 L C 2.513 179.478 176.870 0.157 0.000 1.073 202 L CA 1.538 56.443 54.840 0.108 0.000 0.748 202 L CB -0.632 41.490 42.059 0.104 0.000 0.891 202 L HN 0.465 nan 8.230 nan 0.000 0.431 203 A N -1.098 121.838 122.820 0.193 0.000 1.902 203 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 203 A C 2.333 180.011 177.584 0.156 0.000 1.181 203 A CA 1.787 53.964 52.037 0.233 0.000 0.623 203 A CB -1.368 17.710 19.000 0.130 0.000 0.818 203 A HN 0.656 nan 8.150 nan 0.000 0.443 204 C N -0.472 118.868 119.300 0.067 0.000 2.432 204 C HA -0.088 4.372 4.460 -0.001 0.000 0.277 204 C C 2.752 177.835 174.990 0.155 0.000 1.249 204 C CA 1.274 60.351 59.018 0.097 0.000 1.725 204 C CB -0.954 26.835 27.740 0.082 0.000 2.028 204 C HN 0.584 nan 8.230 nan 0.000 0.477 205 K N -0.809 119.640 120.400 0.081 0.000 2.057 205 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 205 K C 1.981 178.706 176.600 0.208 0.000 1.049 205 K CA 1.557 57.892 56.287 0.079 0.000 0.931 205 K CB -0.377 32.101 32.500 -0.036 0.000 0.714 205 K HN 0.604 nan 8.250 nan 0.000 0.440 206 W N 2.023 123.337 121.300 0.023 0.000 2.363 206 W HA -0.088 4.572 4.660 -0.001 0.000 0.296 206 W C 1.536 178.094 176.519 0.064 0.000 1.212 206 W CA 1.225 58.597 57.345 0.044 0.000 1.260 206 W CB -0.352 29.140 29.460 0.054 0.000 1.131 206 W HN -0.092 nan 8.180 nan 0.000 0.530 207 S N -0.202 115.643 115.700 0.242 0.000 2.575 207 S HA -0.069 4.400 4.470 -0.001 0.000 0.215 207 S C 0.471 175.182 174.600 0.186 0.000 0.966 207 S CA 0.518 58.799 58.200 0.135 0.000 0.911 207 S CB -0.659 62.605 63.200 0.108 0.000 0.780 207 S HN 0.239 nan 8.310 nan 0.000 0.514 208 N N 1.127 119.942 118.700 0.192 0.000 2.714 208 N HA -0.149 4.590 4.740 -0.001 0.000 0.252 208 N C -0.704 174.913 175.510 0.178 0.000 1.014 208 N CA 1.007 54.151 53.050 0.156 0.000 0.735 208 N CB -1.837 36.713 38.487 0.105 0.000 0.924 208 N HN 0.752 nan 8.380 nan 0.000 0.540 209 W N 0.591 121.909 121.300 0.029 0.000 2.433 209 W HA 0.529 5.188 4.660 -0.001 0.000 0.315 209 W C -0.535 176.001 176.519 0.028 0.000 1.087 209 W CA -0.522 56.830 57.345 0.011 0.000 1.205 209 W CB 1.434 30.886 29.460 -0.014 0.000 1.288 209 W HN 0.126 nan 8.180 nan 0.000 0.504 210 E N 6.033 126.228 120.200 -0.008 0.000 2.176 210 E HA 0.437 4.787 4.350 -0.001 0.000 0.267 210 E C -0.501 176.165 176.600 0.110 0.000 0.893 210 E CA -0.624 55.849 56.400 0.120 0.000 0.761 210 E CB 1.371 31.101 29.700 0.049 0.000 1.133 210 E HN 0.441 nan 8.360 nan 0.000 0.409 211 I N 5.656 126.394 120.570 0.279 0.000 2.312 211 I HA 0.320 4.489 4.170 -0.001 0.000 0.291 211 I C -1.880 174.372 176.117 0.226 0.000 1.031 211 I CA -2.074 59.375 61.300 0.248 0.000 1.293 211 I CB 1.343 39.410 38.000 0.112 0.000 1.403 211 I HN 0.454 nan 8.210 nan 0.000 0.484 212 P HA 0.017 nan 4.420 nan 0.000 0.268 212 P C -0.345 177.000 177.300 0.075 0.000 1.208 212 P CA -0.340 62.807 63.100 0.079 0.000 0.777 212 P CB 0.342 32.061 31.700 0.031 0.000 0.875 213 V N -0.147 119.761 119.914 -0.010 0.000 3.185 213 V HA 0.397 4.516 4.120 -0.001 0.000 0.305 213 V C 0.526 176.598 176.094 -0.037 0.000 1.090 213 V CA -0.371 61.863 62.300 -0.109 0.000 1.107 213 V CB 0.582 32.233 31.823 -0.286 0.000 1.061 213 V HN 0.712 nan 8.190 nan 0.000 0.480 214 S N 1.574 117.268 115.700 -0.009 0.000 2.661 214 S HA 0.215 4.684 4.470 -0.001 0.000 0.265 214 S C 1.356 175.958 174.600 0.003 0.000 1.225 214 S CA 0.172 58.392 58.200 0.034 0.000 0.986 214 S CB 0.695 63.989 63.200 0.158 0.000 1.008 214 S HN 1.420 nan 8.310 nan 0.000 0.565 215 T N -1.814 112.749 114.554 0.015 0.000 2.929 215 T HA -0.100 4.250 4.350 -0.001 0.000 0.271 215 T C 0.767 175.466 174.700 -0.001 0.000 1.085 215 T CA 1.280 63.382 62.100 0.004 0.000 1.125 215 T CB -0.838 68.035 68.868 0.008 0.000 0.874 215 T HN 0.802 nan 8.240 nan 0.000 0.494 216 D N 0.247 120.650 120.400 0.005 0.000 2.368 216 D HA 0.303 4.943 4.640 -0.001 0.000 0.218 216 D C 1.553 177.827 176.300 -0.044 0.000 1.112 216 D CA 0.200 54.193 54.000 -0.012 0.000 0.834 216 D CB -0.557 40.241 40.800 -0.003 0.000 0.953 216 D HN 0.507 nan 8.370 nan 0.000 0.505 217 G N 0.464 109.224 108.800 -0.067 0.000 2.179 217 G HA2 -0.338 3.621 3.960 -0.001 0.000 0.260 217 G HA3 -0.338 3.621 3.960 -0.001 0.000 0.260 217 G C 0.214 174.967 174.900 -0.245 0.000 0.977 217 G CA 0.111 45.130 45.100 -0.136 0.000 0.641 217 G HN 0.446 nan 8.290 nan 0.000 0.533 218 K N 1.462 121.752 120.400 -0.184 0.000 2.451 218 K HA 0.218 4.537 4.320 -0.001 0.000 0.280 218 K C 0.528 176.909 176.600 -0.364 0.000 1.020 218 K CA -0.196 55.932 56.287 -0.265 0.000 1.008 218 K CB 0.215 32.519 32.500 -0.326 0.000 0.917 218 K HN 0.481 nan 8.250 nan 0.000 0.478 219 H N 2.971 121.727 119.070 -0.523 0.000 2.615 219 H HA -0.052 4.503 4.556 -0.001 0.000 0.363 219 H C 1.238 176.110 175.328 -0.759 0.000 1.148 219 H CA -0.110 55.428 56.048 -0.851 0.000 1.401 219 H CB 0.586 29.233 29.762 -1.858 0.000 1.461 219 H HN 0.864 nan 8.280 nan 0.000 0.588 220 W N 2.413 123.565 121.300 -0.246 0.000 2.325 220 W HA -0.211 4.448 4.660 -0.001 0.000 0.299 220 W C 1.410 178.017 176.519 0.147 0.000 1.215 220 W CA 0.954 58.351 57.345 0.087 0.000 1.244 220 W CB -1.371 28.183 29.460 0.157 0.000 1.140 220 W HN 0.744 nan 8.180 nan 0.000 0.523 221 W N 1.940 122.755 121.300 -0.809 0.000 2.465 221 W HA 0.020 4.679 4.660 -0.001 0.000 0.268 221 W C 1.627 177.994 176.519 -0.254 0.000 1.242 221 W CA 1.471 58.371 57.345 -0.742 0.000 1.248 221 W CB -1.448 27.319 29.460 -1.155 0.000 1.118 221 W HN -0.043 nan 8.180 nan 0.000 0.587 222 E N -0.135 119.846 120.200 -0.366 0.000 2.338 222 E HA -0.183 4.167 4.350 -0.001 0.000 0.197 222 E C 1.331 177.779 176.600 -0.252 0.000 1.007 222 E CA 1.091 57.329 56.400 -0.269 0.000 0.849 222 E CB -0.493 28.935 29.700 -0.452 0.000 0.774 222 E HN 0.488 nan 8.360 nan 0.000 0.506 223 Y N -0.552 119.740 120.300 -0.013 0.000 2.519 223 Y HA -0.062 4.488 4.550 -0.001 0.000 0.287 223 Y C 1.983 177.934 175.900 0.085 0.000 1.128 223 Y CA 0.216 58.343 58.100 0.045 0.000 1.282 223 Y CB 0.488 38.990 38.460 0.071 0.000 1.027 223 Y HN -0.092 nan 8.280 nan 0.000 0.551 224 V N -1.506 118.547 119.914 0.232 0.000 2.788 224 V HA 0.016 4.135 4.120 -0.001 0.000 0.241 224 V C 0.203 176.374 176.094 0.128 0.000 1.083 224 V CA 0.771 63.194 62.300 0.206 0.000 1.103 224 V CB 0.369 32.358 31.823 0.277 0.000 0.800 224 V HN 0.163 nan 8.190 nan 0.000 0.476 225 D N 0.136 120.592 120.400 0.094 0.000 2.936 225 D HA 0.242 4.881 4.640 -0.001 0.000 0.238 225 D C -2.397 173.918 176.300 0.026 0.000 1.248 225 D CA -1.315 52.713 54.000 0.046 0.000 0.903 225 D CB 2.996 43.809 40.800 0.021 0.000 1.544 225 D HN 0.042 nan 8.370 nan 0.000 0.543 226 P HA 0.007 nan 4.420 nan 0.000 0.241 226 P C 1.092 178.382 177.300 -0.016 0.000 1.191 226 P CA 0.566 63.657 63.100 -0.016 0.000 0.771 226 P CB 0.261 31.948 31.700 -0.021 0.000 0.929 227 T N -3.925 110.614 114.554 -0.024 0.000 3.015 227 T HA 0.115 4.464 4.350 -0.001 0.000 0.250 227 T C 0.843 175.503 174.700 -0.066 0.000 1.057 227 T CA -0.011 62.063 62.100 -0.043 0.000 1.066 227 T CB -0.806 68.029 68.868 -0.055 0.000 0.959 227 T HN -0.223 nan 8.240 nan 0.000 0.488 228 V N 3.990 123.858 119.914 -0.077 0.000 2.694 228 V HA 0.330 4.450 4.120 -0.001 0.000 0.306 228 V C 1.041 176.996 176.094 -0.232 0.000 1.054 228 V CA 0.522 62.706 62.300 -0.194 0.000 1.161 228 V CB 0.353 32.039 31.823 -0.228 0.000 0.916 228 V HN 0.822 nan 8.190 nan 0.000 0.490 229 T N 2.496 116.821 114.554 -0.381 0.000 2.942 229 T HA 0.486 4.836 4.350 -0.001 0.000 0.289 229 T C 0.620 174.853 174.700 -0.779 0.000 1.044 229 T CA -0.696 61.158 62.100 -0.410 0.000 1.023 229 T CB 1.581 70.312 68.868 -0.227 0.000 1.123 229 T HN 0.319 nan 8.240 nan 0.000 0.512 230 L N 0.898 121.649 121.223 -0.787 0.000 2.079 230 L HA 0.023 4.362 4.340 -0.001 0.000 0.210 230 L C 2.286 178.844 176.870 -0.521 0.000 1.081 230 L CA 2.007 56.324 54.840 -0.871 0.000 0.752 230 L CB -1.151 40.617 42.059 -0.486 0.000 0.896 230 L HN 0.815 nan 8.230 nan 0.000 0.433 231 E N -0.435 119.563 120.200 -0.336 0.000 2.085 231 E HA -0.231 4.118 4.350 -0.001 0.000 0.194 231 E C 2.032 178.482 176.600 -0.250 0.000 0.994 231 E CA 1.570 57.834 56.400 -0.226 0.000 0.801 231 E CB -0.599 29.007 29.700 -0.157 0.000 0.743 231 E HN 0.431 nan 8.360 nan 0.000 0.453 232 L N 0.199 121.237 121.223 -0.310 0.000 2.046 232 L HA -0.106 4.234 4.340 -0.001 0.000 0.208 232 L C 1.915 178.561 176.870 -0.373 0.000 1.077 232 L CA 1.490 56.139 54.840 -0.317 0.000 0.747 232 L CB -0.325 41.533 42.059 -0.334 0.000 0.896 232 L HN 0.159 nan 8.230 nan 0.000 0.432 233 L N -0.910 120.010 121.223 -0.506 0.000 2.046 233 L HA -0.218 4.121 4.340 -0.001 0.000 0.208 233 L C 2.244 178.959 176.870 -0.258 0.000 1.077 233 L CA 1.334 55.864 54.840 -0.517 0.000 0.747 233 L CB -0.850 40.612 42.059 -0.994 0.000 0.896 233 L HN 0.283 nan 8.230 nan 0.000 0.432 234 D N -0.257 120.010 120.400 -0.222 0.000 2.097 234 D HA -0.204 4.436 4.640 -0.001 0.000 0.197 234 D C 2.036 178.343 176.300 0.011 0.000 0.984 234 D CA 1.038 55.032 54.000 -0.010 0.000 0.826 234 D CB -0.054 40.734 40.800 -0.019 0.000 0.973 234 D HN 0.327 nan 8.370 nan 0.000 0.460 235 E N 0.408 120.573 120.200 -0.059 0.000 2.049 235 E HA -0.171 4.178 4.350 -0.001 0.000 0.198 235 E C 2.298 178.919 176.600 0.035 0.000 1.007 235 E CA 0.809 57.199 56.400 -0.016 0.000 0.809 235 E CB -0.088 29.570 29.700 -0.069 0.000 0.749 235 E HN 0.232 nan 8.360 nan 0.000 0.450 236 L N 0.103 121.278 121.223 -0.081 0.000 2.109 236 L HA -0.108 4.231 4.340 -0.001 0.000 0.207 236 L C 2.655 179.606 176.870 0.134 0.000 1.086 236 L CA 1.174 55.949 54.840 -0.110 0.000 0.760 236 L CB -0.447 41.307 42.059 -0.508 0.000 0.910 236 L HN 0.188 nan 8.230 nan 0.000 0.437 237 T N -1.780 112.863 114.554 0.149 0.000 2.684 237 T HA -0.278 4.072 4.350 -0.001 0.000 0.267 237 T C 1.825 176.661 174.700 0.227 0.000 1.036 237 T CA 1.842 64.089 62.100 0.246 0.000 1.148 237 T CB -0.311 68.703 68.868 0.243 0.000 0.863 237 T HN 0.417 nan 8.240 nan 0.000 0.436 238 H N 0.944 120.077 119.070 0.105 0.000 2.353 238 H HA -0.007 4.549 4.556 -0.001 0.000 0.300 238 H C 2.347 177.742 175.328 0.112 0.000 1.090 238 H CA 2.060 58.153 56.048 0.075 0.000 1.327 238 H CB -0.114 29.675 29.762 0.046 0.000 1.383 238 H HN 0.472 nan 8.280 nan 0.000 0.508 239 E N -0.463 119.846 120.200 0.182 0.000 2.077 239 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 239 E C 2.121 178.842 176.600 0.201 0.000 0.989 239 E CA 1.103 57.604 56.400 0.168 0.000 0.800 239 E CB -0.384 29.489 29.700 0.288 0.000 0.746 239 E HN 0.622 nan 8.360 nan 0.000 0.452 240 F N 0.881 120.906 119.950 0.125 0.000 2.095 240 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 240 F C 2.058 177.807 175.800 -0.086 0.000 1.104 240 F CA 0.805 58.824 58.000 0.031 0.000 1.232 240 F CB 0.042 39.131 39.000 0.147 0.000 0.987 240 F HN 0.053 nan 8.300 nan 0.000 0.475 241 L N 0.147 121.380 121.223 0.018 0.000 2.042 241 L HA -0.286 4.053 4.340 -0.001 0.000 0.210 241 L C 2.487 179.264 176.870 -0.155 0.000 1.076 241 L CA 1.416 56.152 54.840 -0.174 0.000 0.749 241 L CB -0.848 41.092 42.059 -0.197 0.000 0.893 241 L HN 0.266 nan 8.230 nan 0.000 0.432 242 Q N -0.068 119.628 119.800 -0.174 0.000 2.096 242 Q HA -0.218 4.122 4.340 -0.001 0.000 0.204 242 Q C 2.333 178.288 176.000 -0.074 0.000 0.982 242 Q CA 1.589 57.300 55.803 -0.153 0.000 0.850 242 Q CB -0.184 28.448 28.738 -0.175 0.000 0.901 242 Q HN 0.533 nan 8.270 nan 0.000 0.422 243 I N 0.624 121.177 120.570 -0.030 0.000 2.226 243 I HA -0.311 3.859 4.170 -0.001 0.000 0.245 243 I C 2.177 178.279 176.117 -0.025 0.000 1.100 243 I CA 1.094 62.383 61.300 -0.019 0.000 1.374 243 I CB -0.271 37.718 38.000 -0.019 0.000 1.057 243 I HN 0.211 nan 8.210 nan 0.000 0.413 244 L N 0.165 121.368 121.223 -0.034 0.000 2.046 244 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 244 L C 2.531 179.353 176.870 -0.079 0.000 1.077 244 L CA 1.533 56.325 54.840 -0.081 0.000 0.747 244 L CB -0.730 41.219 42.059 -0.183 0.000 0.896 244 L HN 0.294 nan 8.230 nan 0.000 0.432 245 E N 0.133 120.281 120.200 -0.086 0.000 2.118 245 E HA -0.209 4.141 4.350 -0.001 0.000 0.195 245 E C 2.098 178.669 176.600 -0.049 0.000 0.992 245 E CA 1.712 58.069 56.400 -0.070 0.000 0.804 245 E CB 0.008 29.662 29.700 -0.076 0.000 0.741 245 E HN 0.413 nan 8.360 nan 0.000 0.458 246 K N -0.031 120.341 120.400 -0.046 0.000 2.444 246 K HA 0.080 4.399 4.320 -0.001 0.000 0.193 246 K C 0.703 177.283 176.600 -0.034 0.000 1.024 246 K CA 0.411 56.676 56.287 -0.036 0.000 1.077 246 K CB -0.209 32.271 32.500 -0.034 0.000 0.833 246 K HN -0.046 nan 8.250 nan 0.000 0.517 247 T N 3.441 117.974 114.554 -0.035 0.000 3.368 247 T HA 0.248 4.597 4.350 -0.001 0.000 0.321 247 T C -2.016 172.668 174.700 -0.026 0.000 1.830 247 T CA -1.452 60.630 62.100 -0.030 0.000 1.494 247 T CB 1.141 69.993 68.868 -0.028 0.000 1.045 247 T HN 0.224 nan 8.240 nan 0.000 0.729 248 P HA -0.121 nan 4.420 nan 0.000 0.216 248 P C 1.282 178.578 177.300 -0.006 0.000 1.150 248 P CA 1.092 64.183 63.100 -0.016 0.000 0.837 248 P CB 0.365 32.057 31.700 -0.013 0.000 0.786 249 N N -0.394 118.304 118.700 -0.003 0.000 2.171 249 N HA -0.114 4.626 4.740 -0.001 0.000 0.184 249 N C 1.921 177.440 175.510 0.015 0.000 1.021 249 N CA 0.815 53.870 53.050 0.008 0.000 0.854 249 N CB -0.734 37.757 38.487 0.007 0.000 0.994 249 N HN -0.058 nan 8.380 nan 0.000 0.426 250 R N 0.880 121.382 120.500 0.004 0.000 2.105 250 R HA -0.022 4.317 4.340 -0.001 0.000 0.239 250 R C 1.974 178.273 176.300 -0.001 0.000 1.135 250 R CA 0.721 56.821 56.100 0.000 0.000 0.967 250 R CB -0.863 29.425 30.300 -0.019 0.000 0.861 250 R HN 0.205 nan 8.270 nan 0.000 0.442 251 L N 0.873 122.089 121.223 -0.012 0.000 2.046 251 L HA -0.112 4.227 4.340 -0.001 0.000 0.208 251 L C 2.117 179.007 176.870 0.033 0.000 1.077 251 L CA 1.992 56.823 54.840 -0.014 0.000 0.747 251 L CB -0.561 41.477 42.059 -0.034 0.000 0.896 251 L HN 0.199 nan 8.230 nan 0.000 0.432 252 K N -0.560 119.863 120.400 0.039 0.000 2.097 252 K HA -0.215 4.105 4.320 -0.001 0.000 0.206 252 K C 2.114 178.775 176.600 0.102 0.000 1.049 252 K CA 1.548 57.872 56.287 0.062 0.000 0.933 252 K CB -0.021 32.505 32.500 0.045 0.000 0.717 252 K HN 0.323 nan 8.250 nan 0.000 0.442 253 K N 0.364 120.826 120.400 0.104 0.000 2.057 253 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 253 K C 2.091 178.845 176.600 0.258 0.000 1.049 253 K CA 1.569 57.947 56.287 0.151 0.000 0.931 253 K CB -0.116 32.455 32.500 0.119 0.000 0.714 253 K HN 0.165 nan 8.250 nan 0.000 0.440 254 I N 0.597 121.313 120.570 0.245 0.000 2.252 254 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 254 I C 2.334 178.746 176.117 0.493 0.000 1.102 254 I CA 1.189 62.727 61.300 0.398 0.000 1.385 254 I CB -0.091 38.026 38.000 0.194 0.000 1.064 254 I HN 0.082 nan 8.210 nan 0.000 0.414 255 R N 0.565 121.252 120.500 0.311 0.000 2.092 255 R HA -0.118 4.221 4.340 -0.001 0.000 0.231 255 R C 2.090 178.539 176.300 0.248 0.000 1.119 255 R CA 1.330 57.606 56.100 0.293 0.000 0.970 255 R CB -0.279 30.127 30.300 0.175 0.000 0.864 255 R HN 0.338 nan 8.270 nan 0.000 0.440 256 N N -0.342 118.483 118.700 0.209 0.000 2.188 256 N HA -0.199 4.540 4.740 -0.001 0.000 0.184 256 N C 1.204 176.806 175.510 0.152 0.000 1.018 256 N CA 1.046 54.184 53.050 0.146 0.000 0.858 256 N CB -0.381 38.181 38.487 0.125 0.000 0.989 256 N HN 0.330 nan 8.380 nan 0.000 0.426 257 W N 2.313 123.640 121.300 0.045 0.000 2.335 257 W HA -0.165 4.495 4.660 -0.001 0.000 0.311 257 W C 2.642 179.111 176.519 -0.084 0.000 1.213 257 W CA 1.855 59.172 57.345 -0.047 0.000 1.274 257 W CB -0.188 29.222 29.460 -0.083 0.000 1.148 257 W HN -0.013 nan 8.180 nan 0.000 0.498 258 R N 0.583 121.153 120.500 0.115 0.000 2.090 258 R HA -0.063 4.276 4.340 -0.001 0.000 0.228 258 R C 2.298 178.439 176.300 -0.265 0.000 1.110 258 R CA 1.912 57.850 56.100 -0.270 0.000 0.973 258 R CB -0.906 29.424 30.300 0.050 0.000 0.869 258 R HN 0.143 nan 8.270 nan 0.000 0.440 259 A N 1.625 124.398 122.820 -0.079 0.000 1.917 259 A HA -0.276 4.044 4.320 -0.001 0.000 0.219 259 A C 2.100 179.588 177.584 -0.159 0.000 1.182 259 A CA 1.877 53.866 52.037 -0.080 0.000 0.633 259 A CB -1.057 17.939 19.000 -0.008 0.000 0.819 259 A HN 0.629 nan 8.150 nan 0.000 0.448 260 N N -0.673 117.904 118.700 -0.206 0.000 2.142 260 N HA -0.188 4.551 4.740 -0.001 0.000 0.186 260 N C 1.676 176.979 175.510 -0.344 0.000 1.023 260 N CA 1.743 54.648 53.050 -0.242 0.000 0.852 260 N CB -0.300 38.051 38.487 -0.227 0.000 0.998 260 N HN 0.436 nan 8.380 nan 0.000 0.424 261 Q N 1.027 120.496 119.800 -0.552 0.000 2.050 261 Q HA 0.094 4.433 4.340 -0.001 0.000 0.202 261 Q C 1.203 176.977 176.000 -0.378 0.000 0.980 261 Q CA 0.944 56.396 55.803 -0.585 0.000 0.840 261 Q CB -1.128 27.049 28.738 -0.934 0.000 0.898 261 Q HN 0.455 nan 8.270 nan 0.000 0.424 262 A N 0.000 122.620 122.820 -0.333 0.000 2.254 262 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 262 A CA 0.000 51.904 52.037 -0.221 0.000 0.836 262 A CB 0.000 18.894 19.000 -0.177 0.000 0.831 262 A HN 0.000 nan 8.150 nan 0.000 0.486