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 1tnz_1_G DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHS 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.806 175.800 0.010 0.000 0.967 55 F CA 0.000 58.001 58.000 0.001 0.000 1.383 55 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 56 L N 2.423 123.799 121.223 0.255 0.000 2.515 56 L HA 0.373 4.713 4.340 -0.000 0.000 0.281 56 L C 0.559 177.542 176.870 0.189 0.000 1.131 56 L CA 0.250 55.183 54.840 0.156 0.000 0.905 56 L CB -0.138 41.957 42.059 0.060 0.000 1.246 56 L HN 0.318 nan 8.230 nan 0.000 0.463 57 S N 3.499 119.290 115.700 0.151 0.000 2.573 57 S HA 0.084 4.554 4.470 -0.000 0.000 0.277 57 S C 1.386 176.036 174.600 0.084 0.000 1.346 57 S CA -0.329 57.931 58.200 0.099 0.000 1.034 57 S CB 0.481 63.711 63.200 0.050 0.000 0.879 57 S HN 0.715 nan 8.310 nan 0.000 0.528 58 L N 2.358 123.515 121.223 -0.109 0.000 2.465 58 L HA 0.047 4.387 4.340 -0.000 0.000 0.224 58 L C 2.155 178.757 176.870 -0.446 0.000 1.145 58 L CA 1.644 56.180 54.840 -0.507 0.000 0.834 58 L CB -0.676 41.151 42.059 -0.387 0.000 0.944 58 L HN 0.951 nan 8.230 nan 0.000 0.451 59 D N -1.841 118.455 120.400 -0.173 0.000 2.433 59 D HA 0.099 4.739 4.640 -0.000 0.000 0.211 59 D C 1.066 177.355 176.300 -0.018 0.000 1.114 59 D CA 0.449 54.391 54.000 -0.097 0.000 0.837 59 D CB 0.323 41.089 40.800 -0.056 0.000 0.984 59 D HN 0.162 nan 8.370 nan 0.000 0.505 60 S N 0.685 116.402 115.700 0.030 0.000 2.558 60 S HA 0.180 4.650 4.470 -0.000 0.000 0.288 60 S C -1.353 173.298 174.600 0.086 0.000 1.318 60 S CA -0.495 57.748 58.200 0.071 0.000 1.056 60 S CB 1.504 64.769 63.200 0.109 0.000 0.853 60 S HN 0.068 nan 8.310 nan 0.000 0.505 61 P HA -0.069 nan 4.420 nan 0.000 0.215 61 P C 1.156 178.492 177.300 0.061 0.000 1.153 61 P CA 1.438 64.568 63.100 0.050 0.000 0.853 61 P CB -0.196 31.523 31.700 0.030 0.000 0.788 62 T N -5.180 109.407 114.554 0.054 0.000 3.317 62 T HA -0.006 4.344 4.350 -0.000 0.000 0.250 62 T C 0.305 175.022 174.700 0.028 0.000 1.106 62 T CA -0.451 61.666 62.100 0.028 0.000 0.986 62 T CB -1.398 67.471 68.868 0.001 0.000 1.010 62 T HN 0.001 nan 8.240 nan 0.000 0.560 63 Y N 1.863 122.143 120.300 -0.034 0.000 2.511 63 Y HA 0.413 4.963 4.550 -0.000 0.000 0.332 63 Y C -0.513 175.348 175.900 -0.065 0.000 1.177 63 Y CA -0.433 57.636 58.100 -0.051 0.000 1.422 63 Y CB 0.536 38.975 38.460 -0.034 0.000 1.271 63 Y HN 0.041 nan 8.280 nan 0.000 0.550 64 V N 7.424 126.834 119.914 -0.840 0.000 2.656 64 V HA 0.255 4.375 4.120 -0.000 0.000 0.307 64 V C -0.182 175.428 176.094 -0.807 0.000 1.051 64 V CA -1.326 60.623 62.300 -0.585 0.000 0.893 64 V CB 1.636 33.229 31.823 -0.384 0.000 0.999 64 V HN 0.714 nan 8.190 nan 0.000 0.426 65 L N 2.991 123.988 121.223 -0.377 0.000 2.499 65 L HA 0.098 4.438 4.340 -0.000 0.000 0.281 65 L C 1.138 177.794 176.870 -0.356 0.000 1.234 65 L CA 0.242 54.950 54.840 -0.220 0.000 0.839 65 L CB 0.126 42.172 42.059 -0.023 0.000 1.104 65 L HN 0.712 nan 8.230 nan 0.000 0.500 66 Y N 0.939 120.962 120.300 -0.461 0.000 2.352 66 Y HA -0.169 4.381 4.550 -0.000 0.000 0.292 66 Y C 2.415 177.898 175.900 -0.696 0.000 1.136 66 Y CA 1.025 58.653 58.100 -0.787 0.000 1.227 66 Y CB -0.155 37.492 38.460 -1.356 0.000 0.991 66 Y HN 0.540 nan 8.280 nan 0.000 0.545 67 R N -0.504 119.855 120.500 -0.235 0.000 2.276 67 R HA -0.036 4.304 4.340 -0.000 0.000 0.203 67 R C -0.106 176.199 176.300 0.008 0.000 1.017 67 R CA 1.330 57.438 56.100 0.014 0.000 1.010 67 R CB -0.143 30.264 30.300 0.178 0.000 0.900 67 R HN 0.187 nan 8.270 nan 0.000 0.469 68 D N 0.916 121.273 120.400 -0.072 0.000 2.462 68 D HA 0.121 4.761 4.640 -0.000 0.000 0.221 68 D C -0.301 175.950 176.300 -0.081 0.000 1.173 68 D CA 0.002 53.967 54.000 -0.059 0.000 0.831 68 D CB 0.462 41.217 40.800 -0.075 0.000 1.001 68 D HN 0.167 nan 8.370 nan 0.000 0.499 69 R N 0.369 120.824 120.500 -0.075 0.000 2.393 69 R HA 0.575 4.915 4.340 -0.000 0.000 0.310 69 R C 0.934 177.262 176.300 0.046 0.000 0.968 69 R CA -0.415 55.665 56.100 -0.034 0.000 0.867 69 R CB 1.854 32.144 30.300 -0.018 0.000 1.124 69 R HN -0.120 nan 8.270 nan 0.000 0.450 70 A N 3.394 126.214 122.820 0.000 0.000 1.865 70 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 70 A C 1.536 179.107 177.584 -0.022 0.000 1.191 70 A CA 1.683 53.716 52.037 -0.007 0.000 0.623 70 A CB -0.317 18.663 19.000 -0.033 0.000 0.826 70 A HN 0.834 nan 8.150 nan 0.000 0.444 71 E N -1.319 118.835 120.200 -0.077 0.000 2.273 71 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 71 E C 0.930 177.298 176.600 -0.385 0.000 1.002 71 E CA 1.415 57.668 56.400 -0.245 0.000 0.828 71 E CB -0.349 29.151 29.700 -0.334 0.000 0.747 71 E HN 0.905 nan 8.360 nan 0.000 0.491 72 W N -0.320 120.979 121.300 -0.002 0.000 3.123 72 W HA 0.539 5.199 4.660 -0.000 0.000 0.383 72 W C 1.714 178.305 176.519 0.120 0.000 1.102 72 W CA -0.066 57.322 57.345 0.072 0.000 1.865 72 W CB 0.143 29.602 29.460 -0.002 0.000 1.111 72 W HN 0.065 nan 8.180 nan 0.000 0.621 73 A N 1.211 124.140 122.820 0.181 0.000 1.902 73 A HA -0.261 4.059 4.320 -0.000 0.000 0.217 73 A C 1.932 179.600 177.584 0.140 0.000 1.181 73 A CA 2.295 54.420 52.037 0.148 0.000 0.623 73 A CB -0.662 18.380 19.000 0.070 0.000 0.818 73 A HN 0.346 nan 8.150 nan 0.000 0.443 74 D N -0.394 120.066 120.400 0.099 0.000 2.264 74 D HA -0.057 4.583 4.640 -0.000 0.000 0.208 74 D C 0.637 177.002 176.300 0.109 0.000 0.966 74 D CA 0.405 54.451 54.000 0.075 0.000 0.864 74 D CB -0.385 40.432 40.800 0.029 0.000 0.933 74 D HN 0.292 nan 8.370 nan 0.000 0.499 75 I N 1.953 122.644 120.570 0.201 0.000 2.428 75 I HA 0.133 4.302 4.170 -0.000 0.000 0.289 75 I C 0.069 176.273 176.117 0.144 0.000 1.019 75 I CA -0.505 60.923 61.300 0.213 0.000 1.351 75 I CB 1.072 39.321 38.000 0.415 0.000 1.412 75 I HN -0.153 nan 8.210 nan 0.000 0.513 76 D N 8.216 128.618 120.400 0.004 0.000 2.274 76 D HA 0.277 4.917 4.640 -0.000 0.000 0.239 76 D C -2.098 174.040 176.300 -0.269 0.000 1.104 76 D CA -1.005 52.945 54.000 -0.083 0.000 0.840 76 D CB 1.550 42.321 40.800 -0.048 0.000 1.100 76 D HN 0.273 nan 8.370 nan 0.000 0.477 77 P HA 0.009 nan 4.420 nan 0.000 0.268 77 P C -0.377 176.743 177.300 -0.299 0.000 1.205 77 P CA -0.256 62.454 63.100 -0.650 0.000 0.771 77 P CB 0.992 32.300 31.700 -0.653 0.000 0.858 78 V N 5.839 125.599 119.914 -0.257 0.000 2.347 78 V HA 0.301 4.421 4.120 -0.000 0.000 0.280 78 V C -1.703 174.334 176.094 -0.095 0.000 1.021 78 V CA -1.854 60.359 62.300 -0.145 0.000 0.847 78 V CB 1.261 33.002 31.823 -0.136 0.000 0.990 78 V HN 0.601 nan 8.190 nan 0.000 0.444 79 P HA 0.248 nan 4.420 nan 0.000 0.279 79 P C -1.110 176.190 177.300 0.000 0.000 1.252 79 P CA -0.647 62.444 63.100 -0.015 0.000 0.811 79 P CB 1.295 32.993 31.700 -0.004 0.000 1.035 80 Q N 2.325 122.140 119.800 0.024 0.000 2.256 80 Q HA 0.248 4.588 4.340 -0.000 0.000 0.254 80 Q C -0.588 175.431 176.000 0.031 0.000 0.916 80 Q CA -0.534 55.288 55.803 0.031 0.000 0.932 80 Q CB 0.402 29.170 28.738 0.050 0.000 1.207 80 Q HN 0.398 nan 8.270 nan 0.000 0.426 81 N N 2.823 121.536 118.700 0.022 0.000 2.540 81 N HA 0.151 4.891 4.740 -0.000 0.000 0.275 81 N C -1.452 174.068 175.510 0.018 0.000 1.053 81 N CA -0.528 52.533 53.050 0.019 0.000 0.876 81 N CB 1.543 40.037 38.487 0.011 0.000 1.284 81 N HN 0.553 nan 8.380 nan 0.000 0.518 82 D N 1.339 121.750 120.400 0.019 0.000 2.352 82 D HA 0.260 4.900 4.640 -0.000 0.000 0.236 82 D C 1.142 177.448 176.300 0.009 0.000 1.148 82 D CA 0.692 54.701 54.000 0.015 0.000 0.844 82 D CB -0.039 40.769 40.800 0.014 0.000 0.933 82 D HN 0.890 nan 8.370 nan 0.000 0.507 83 G N 1.624 110.429 108.800 0.009 0.000 2.752 83 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.234 83 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.234 83 G C -1.141 173.762 174.900 0.004 0.000 1.367 83 G CA -0.452 44.652 45.100 0.006 0.000 0.879 83 G HN 0.105 nan 8.290 nan 0.000 0.563 84 P HA -0.046 nan 4.420 nan 0.000 0.214 84 P C 0.861 178.161 177.300 -0.000 0.000 1.169 84 P CA 1.898 64.999 63.100 0.002 0.000 0.908 84 P CB -0.121 31.580 31.700 0.001 0.000 0.791 85 S N 1.744 117.444 115.700 -0.001 0.000 2.505 85 S HA 0.344 4.814 4.470 -0.000 0.000 0.280 85 S C -2.204 172.394 174.600 -0.004 0.000 1.197 85 S CA -0.943 57.255 58.200 -0.003 0.000 1.138 85 S CB 0.791 63.989 63.200 -0.004 0.000 1.010 85 S HN 0.198 nan 8.310 nan 0.000 0.480 86 P HA 0.295 nan 4.420 nan 0.000 0.276 86 P C -0.837 176.456 177.300 -0.013 0.000 1.230 86 P CA -0.348 62.748 63.100 -0.007 0.000 0.776 86 P CB 0.875 32.570 31.700 -0.008 0.000 0.888 87 V N 3.129 123.036 119.914 -0.011 0.000 2.513 87 V HA 0.107 4.227 4.120 -0.000 0.000 0.299 87 V C 0.631 176.713 176.094 -0.020 0.000 1.035 87 V CA -0.803 61.488 62.300 -0.014 0.000 0.889 87 V CB 1.504 33.322 31.823 -0.008 0.000 0.988 87 V HN 0.475 nan 8.190 nan 0.000 0.440 88 V N 2.909 122.806 119.914 -0.028 0.000 5.830 88 V HA -0.229 3.891 4.120 -0.000 0.000 0.274 88 V C 0.506 176.567 176.094 -0.054 0.000 0.632 88 V CA 0.901 63.178 62.300 -0.038 0.000 0.594 88 V CB -1.779 30.028 31.823 -0.026 0.000 0.249 88 V HN 1.058 nan 8.190 nan 0.000 0.697 89 Q N 0.737 120.497 119.800 -0.067 0.000 2.286 89 Q HA 0.592 4.932 4.340 -0.000 0.000 0.257 89 Q C -0.084 175.814 176.000 -0.171 0.000 0.941 89 Q CA -0.466 55.282 55.803 -0.093 0.000 0.912 89 Q CB 1.116 29.812 28.738 -0.071 0.000 1.192 89 Q HN 0.754 nan 8.270 nan 0.000 0.410 90 I N 5.022 125.426 120.570 -0.276 0.000 2.353 90 I HA 0.200 4.370 4.170 -0.000 0.000 0.293 90 I C -0.049 175.632 176.117 -0.727 0.000 0.992 90 I CA -1.023 59.972 61.300 -0.509 0.000 1.268 90 I CB 0.977 38.576 38.000 -0.668 0.000 1.387 90 I HN 0.543 nan 8.210 nan 0.000 0.478 91 I N 4.492 124.729 120.570 -0.555 0.000 2.416 91 I HA 0.318 4.488 4.170 -0.000 0.000 0.288 91 I C -1.016 174.768 176.117 -0.556 0.000 1.051 91 I CA 0.047 61.094 61.300 -0.422 0.000 1.375 91 I CB -0.147 37.724 38.000 -0.215 0.000 1.407 91 I HN 0.282 nan 8.210 nan 0.000 0.516 92 Y N 3.609 123.825 120.300 -0.141 0.000 2.409 92 Y HA 0.561 5.111 4.550 -0.000 0.000 0.339 92 Y C 0.969 176.853 175.900 -0.026 0.000 1.033 92 Y CA -0.894 57.105 58.100 -0.169 0.000 1.094 92 Y CB 1.939 40.310 38.460 -0.149 0.000 1.210 92 Y HN 0.830 nan 8.280 nan 0.000 0.456 93 S N 0.830 116.653 115.700 0.205 0.000 2.596 93 S HA 0.042 4.512 4.470 -0.000 0.000 0.260 93 S C 0.970 175.698 174.600 0.214 0.000 1.336 93 S CA -0.649 57.656 58.200 0.175 0.000 0.993 93 S CB 0.953 64.254 63.200 0.169 0.000 0.923 93 S HN 0.744 nan 8.310 nan 0.000 0.567 94 E N 1.488 121.783 120.200 0.159 0.000 2.058 94 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 94 E C 1.966 178.676 176.600 0.182 0.000 0.997 94 E CA 1.570 58.063 56.400 0.154 0.000 0.801 94 E CB -0.391 29.380 29.700 0.119 0.000 0.746 94 E HN 0.731 nan 8.360 nan 0.000 0.450 95 K N -0.191 120.320 120.400 0.184 0.000 2.009 95 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 95 K C 2.203 178.910 176.600 0.178 0.000 1.049 95 K CA 1.356 57.755 56.287 0.187 0.000 0.929 95 K CB -0.446 32.122 32.500 0.113 0.000 0.714 95 K HN 0.038 nan 8.250 nan 0.000 0.440 96 F N 2.063 122.059 119.950 0.075 0.000 2.026 96 F HA -0.260 4.267 4.527 -0.000 0.000 0.296 96 F C 2.788 178.611 175.800 0.038 0.000 1.133 96 F CA 1.593 59.627 58.000 0.057 0.000 1.188 96 F CB -0.100 38.943 39.000 0.073 0.000 0.968 96 F HN -0.090 nan 8.300 nan 0.000 0.476 97 R N 0.306 121.026 120.500 0.367 0.000 2.117 97 R HA -0.254 4.086 4.340 -0.000 0.000 0.243 97 R C 1.906 178.303 176.300 0.160 0.000 1.143 97 R CA 2.238 58.474 56.100 0.227 0.000 0.968 97 R CB -0.785 29.640 30.300 0.207 0.000 0.863 97 R HN 0.468 nan 8.270 nan 0.000 0.444 98 D N -0.628 119.865 120.400 0.154 0.000 2.078 98 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 98 D C 1.921 178.249 176.300 0.047 0.000 0.990 98 D CA 1.869 55.958 54.000 0.149 0.000 0.827 98 D CB 0.060 40.958 40.800 0.163 0.000 0.975 98 D HN 0.063 nan 8.370 nan 0.000 0.451 99 V N -0.178 119.675 119.914 -0.102 0.000 2.282 99 V HA -0.297 3.823 4.120 -0.000 0.000 0.249 99 V C 2.122 177.929 176.094 -0.479 0.000 1.057 99 V CA 1.872 63.900 62.300 -0.453 0.000 1.032 99 V CB -0.845 30.676 31.823 -0.503 0.000 0.645 99 V HN 0.351 nan 8.190 nan 0.000 0.447 100 Y N 0.107 120.260 120.300 -0.246 0.000 2.373 100 Y HA -0.134 4.416 4.550 -0.000 0.000 0.293 100 Y C 2.457 178.324 175.900 -0.055 0.000 1.129 100 Y CA 1.391 59.407 58.100 -0.140 0.000 1.226 100 Y CB -0.266 38.090 38.460 -0.173 0.000 1.000 100 Y HN 0.316 nan 8.280 nan 0.000 0.549 101 D N -1.328 119.101 120.400 0.049 0.000 2.219 101 D HA -0.178 4.462 4.640 -0.000 0.000 0.205 101 D C 1.492 177.665 176.300 -0.213 0.000 0.970 101 D CA 1.343 55.317 54.000 -0.043 0.000 0.851 101 D CB -0.182 40.602 40.800 -0.028 0.000 0.943 101 D HN 0.377 nan 8.370 nan 0.000 0.488 102 Y N -0.598 119.564 120.300 -0.230 0.000 2.365 102 Y HA -0.035 4.515 4.550 -0.000 0.000 0.293 102 Y C 1.977 177.698 175.900 -0.300 0.000 1.119 102 Y CA 0.146 58.058 58.100 -0.313 0.000 1.203 102 Y CB -0.305 37.783 38.460 -0.620 0.000 1.026 102 Y HN -0.107 nan 8.280 nan 0.000 0.549 103 F N 1.191 120.932 119.950 -0.349 0.000 2.102 103 F HA -0.201 4.326 4.527 -0.000 0.000 0.298 103 F C 2.207 177.851 175.800 -0.260 0.000 1.105 103 F CA 1.583 59.366 58.000 -0.361 0.000 1.239 103 F CB -0.384 38.305 39.000 -0.519 0.000 0.991 103 F HN -0.168 nan 8.300 nan 0.000 0.474 104 R N 0.383 120.712 120.500 -0.286 0.000 2.103 104 R HA -0.187 4.153 4.340 -0.000 0.000 0.242 104 R C 2.460 178.550 176.300 -0.350 0.000 1.142 104 R CA 1.389 57.295 56.100 -0.324 0.000 0.960 104 R CB -1.124 29.102 30.300 -0.123 0.000 0.858 104 R HN 0.428 nan 8.270 nan 0.000 0.439 105 A N 0.922 123.573 122.820 -0.282 0.000 1.851 105 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 105 A C 2.439 179.904 177.584 -0.199 0.000 1.195 105 A CA 1.813 53.719 52.037 -0.219 0.000 0.622 105 A CB -0.762 18.102 19.000 -0.226 0.000 0.831 105 A HN 0.129 nan 8.150 nan 0.000 0.444 106 V N 0.117 119.910 119.914 -0.202 0.000 2.332 106 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 106 V C 2.535 178.389 176.094 -0.400 0.000 1.055 106 V CA 1.840 64.046 62.300 -0.157 0.000 1.038 106 V CB -0.823 30.986 31.823 -0.023 0.000 0.651 106 V HN 0.547 nan 8.190 nan 0.000 0.450 107 L N -0.347 120.416 121.223 -0.768 0.000 1.970 107 L HA -0.286 4.054 4.340 -0.000 0.000 0.212 107 L C 2.745 179.362 176.870 -0.421 0.000 1.071 107 L CA 2.410 56.720 54.840 -0.883 0.000 0.751 107 L CB -0.640 40.812 42.059 -1.011 0.000 0.889 107 L HN 0.433 nan 8.230 nan 0.000 0.432 108 Q N 0.110 119.719 119.800 -0.317 0.000 2.217 108 Q HA -0.263 4.077 4.340 -0.000 0.000 0.209 108 Q C 1.844 177.778 176.000 -0.110 0.000 0.988 108 Q CA 1.861 57.560 55.803 -0.174 0.000 0.878 108 Q CB 0.072 28.722 28.738 -0.147 0.000 0.909 108 Q HN 0.406 nan 8.270 nan 0.000 0.424 109 R N 0.016 120.452 120.500 -0.107 0.000 2.334 109 R HA 0.029 4.369 4.340 -0.000 0.000 0.216 109 R C -0.076 176.225 176.300 0.001 0.000 0.905 109 R CA 0.471 56.548 56.100 -0.039 0.000 1.064 109 R CB 0.372 30.660 30.300 -0.019 0.000 1.046 109 R HN 0.196 nan 8.270 nan 0.000 0.508 110 D N 2.444 122.836 120.400 -0.014 0.000 2.702 110 D HA -0.228 4.412 4.640 -0.000 0.000 0.233 110 D C -0.609 175.804 176.300 0.188 0.000 1.164 110 D CA 0.772 54.842 54.000 0.116 0.000 0.638 110 D CB -0.736 40.130 40.800 0.110 0.000 1.041 110 D HN 0.456 nan 8.370 nan 0.000 0.422 111 E N 0.532 120.843 120.200 0.184 0.000 2.220 111 E HA -0.011 4.339 4.350 -0.000 0.000 0.272 111 E C 0.283 177.038 176.600 0.257 0.000 1.099 111 E CA -0.356 56.154 56.400 0.184 0.000 0.907 111 E CB 0.412 30.203 29.700 0.151 0.000 1.022 111 E HN 0.058 nan 8.360 nan 0.000 0.428 112 R N 3.144 123.724 120.500 0.132 0.000 4.263 112 R HA 0.084 4.424 4.340 -0.000 0.000 0.248 112 R C 0.037 176.355 176.300 0.031 0.000 1.796 112 R CA -0.064 56.064 56.100 0.047 0.000 1.518 112 R CB -0.821 29.475 30.300 -0.006 0.000 1.342 112 R HN 0.451 nan 8.270 nan 0.000 0.706 113 S N -1.091 114.660 115.700 0.084 0.000 2.669 113 S HA 0.230 4.700 4.470 -0.000 0.000 0.270 113 S C 0.997 175.645 174.600 0.079 0.000 1.225 113 S CA -0.746 57.486 58.200 0.054 0.000 0.991 113 S CB 2.038 65.260 63.200 0.037 0.000 0.987 113 S HN 0.131 nan 8.310 nan 0.000 0.552 114 E N 0.745 120.975 120.200 0.050 0.000 2.216 114 E HA -0.069 4.281 4.350 -0.000 0.000 0.192 114 E C 2.203 178.911 176.600 0.179 0.000 0.988 114 E CA 0.625 57.081 56.400 0.093 0.000 0.834 114 E CB -0.116 29.608 29.700 0.039 0.000 0.772 114 E HN 0.825 nan 8.360 nan 0.000 0.479 115 R N -0.050 120.519 120.500 0.114 0.000 2.115 115 R HA 0.134 4.474 4.340 -0.000 0.000 0.226 115 R C 2.200 178.780 176.300 0.467 0.000 1.100 115 R CA 1.128 57.337 56.100 0.182 0.000 0.980 115 R CB -0.408 29.737 30.300 -0.257 0.000 0.875 115 R HN -0.020 nan 8.270 nan 0.000 0.445 116 A N 1.437 124.505 122.820 0.412 0.000 1.873 116 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 116 A C 1.998 179.818 177.584 0.394 0.000 1.186 116 A CA 1.080 53.421 52.037 0.507 0.000 0.616 116 A CB -0.742 18.550 19.000 0.486 0.000 0.823 116 A HN 0.432 nan 8.150 nan 0.000 0.442 117 F N 1.102 121.137 119.950 0.141 0.000 2.120 117 F HA -0.218 4.309 4.527 -0.000 0.000 0.300 117 F C 2.070 177.887 175.800 0.028 0.000 1.095 117 F CA 2.247 60.269 58.000 0.037 0.000 1.249 117 F CB -0.201 38.786 39.000 -0.020 0.000 0.995 117 F HN 0.182 nan 8.300 nan 0.000 0.480 118 K N -0.385 120.061 120.400 0.076 0.000 2.103 118 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 118 K C 1.913 178.499 176.600 -0.024 0.000 1.052 118 K CA 1.253 57.516 56.287 -0.041 0.000 0.945 118 K CB -0.548 32.043 32.500 0.153 0.000 0.722 118 K HN 0.261 nan 8.250 nan 0.000 0.443 119 L N 1.866 123.159 121.223 0.117 0.000 2.079 119 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 119 L C 2.319 179.061 176.870 -0.213 0.000 1.081 119 L CA 2.240 57.055 54.840 -0.042 0.000 0.752 119 L CB -1.132 40.892 42.059 -0.058 0.000 0.896 119 L HN 0.354 nan 8.230 nan 0.000 0.433 120 T N -2.945 111.502 114.554 -0.178 0.000 2.788 120 T HA -0.275 4.074 4.350 -0.000 0.000 0.268 120 T C 2.111 176.537 174.700 -0.456 0.000 1.044 120 T CA 1.363 63.267 62.100 -0.327 0.000 1.139 120 T CB -0.609 68.113 68.868 -0.244 0.000 0.867 120 T HN 0.439 nan 8.240 nan 0.000 0.454 121 R N 0.997 121.231 120.500 -0.443 0.000 2.127 121 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 121 R C 1.736 177.869 176.300 -0.278 0.000 1.134 121 R CA 1.904 57.767 56.100 -0.395 0.000 0.975 121 R CB -0.338 29.709 30.300 -0.421 0.000 0.865 121 R HN 0.410 nan 8.270 nan 0.000 0.447 122 D N -0.250 119.991 120.400 -0.264 0.000 2.162 122 D HA -0.027 4.613 4.640 -0.000 0.000 0.203 122 D C 1.651 177.717 176.300 -0.389 0.000 0.967 122 D CA 1.257 55.115 54.000 -0.236 0.000 0.840 122 D CB -0.127 40.602 40.800 -0.118 0.000 0.972 122 D HN 0.313 nan 8.370 nan 0.000 0.482 123 A N 0.665 123.142 122.820 -0.572 0.000 1.930 123 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 123 A C 2.302 179.605 177.584 -0.468 0.000 1.175 123 A CA 0.787 52.346 52.037 -0.797 0.000 0.627 123 A CB -0.627 17.643 19.000 -1.217 0.000 0.815 123 A HN 0.190 nan 8.150 nan 0.000 0.443 124 I N -0.800 119.488 120.570 -0.471 0.000 2.315 124 I HA -0.203 3.967 4.170 -0.000 0.000 0.248 124 I C 2.538 178.542 176.117 -0.189 0.000 1.117 124 I CA 1.521 62.580 61.300 -0.403 0.000 1.404 124 I CB -0.264 37.373 38.000 -0.605 0.000 1.071 124 I HN 0.512 nan 8.210 nan 0.000 0.419 125 E N 1.321 121.417 120.200 -0.172 0.000 2.106 125 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 125 E C 2.351 178.908 176.600 -0.071 0.000 0.984 125 E CA 0.918 57.263 56.400 -0.092 0.000 0.806 125 E CB 0.103 29.748 29.700 -0.091 0.000 0.750 125 E HN 0.475 nan 8.360 nan 0.000 0.458 126 L N 0.079 121.215 121.223 -0.145 0.000 2.217 126 L HA -0.063 4.277 4.340 -0.000 0.000 0.211 126 L C 0.758 177.691 176.870 0.106 0.000 1.107 126 L CA 0.617 55.385 54.840 -0.121 0.000 0.783 126 L CB -0.021 41.671 42.059 -0.611 0.000 0.919 126 L HN 0.113 nan 8.230 nan 0.000 0.442 127 N N -0.940 117.794 118.700 0.056 0.000 3.151 127 N HA 0.162 4.902 4.740 -0.000 0.000 0.219 127 N C 0.009 175.574 175.510 0.090 0.000 1.434 127 N CA 0.222 53.348 53.050 0.127 0.000 0.767 127 N CB 0.839 39.434 38.487 0.181 0.000 1.564 127 N HN 0.006 nan 8.380 nan 0.000 0.612 128 A N 1.770 124.669 122.820 0.132 0.000 2.248 128 A HA 0.300 4.620 4.320 -0.000 0.000 0.210 128 A C 1.650 179.485 177.584 0.417 0.000 1.174 128 A CA 1.181 53.390 52.037 0.287 0.000 0.750 128 A CB -0.301 18.869 19.000 0.282 0.000 0.780 128 A HN 0.695 nan 8.150 nan 0.000 0.478 129 A N -0.430 122.548 122.820 0.263 0.000 2.308 129 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 129 A C 0.982 178.736 177.584 0.283 0.000 1.216 129 A CA -0.174 52.022 52.037 0.264 0.000 0.864 129 A CB -0.241 18.874 19.000 0.192 0.000 0.902 129 A HN 0.404 nan 8.150 nan 0.000 0.499 130 N N 1.052 119.880 118.700 0.214 0.000 2.421 130 N HA 0.057 4.797 4.740 -0.000 0.000 0.260 130 N C 0.783 176.418 175.510 0.207 0.000 1.173 130 N CA -0.162 52.939 53.050 0.086 0.000 0.960 130 N CB 0.175 38.639 38.487 -0.038 0.000 1.273 130 N HN 0.530 nan 8.380 nan 0.000 0.497 131 Y N 2.146 122.621 120.300 0.291 0.000 2.256 131 Y HA -0.104 4.445 4.550 -0.000 0.000 0.288 131 Y C 1.790 177.913 175.900 0.371 0.000 1.155 131 Y CA 1.003 59.308 58.100 0.343 0.000 1.203 131 Y CB -0.871 37.709 38.460 0.201 0.000 0.980 131 Y HN 0.225 nan 8.280 nan 0.000 0.530 132 T N 0.548 115.031 114.554 -0.118 0.000 2.777 132 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 132 T C 2.068 176.980 174.700 0.354 0.000 1.040 132 T CA 1.632 63.832 62.100 0.165 0.000 1.141 132 T CB -0.668 68.215 68.868 0.026 0.000 0.868 132 T HN 0.287 nan 8.240 nan 0.000 0.444 133 V N 0.006 120.009 119.914 0.148 0.000 2.287 133 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 133 V C 2.103 178.244 176.094 0.078 0.000 1.053 133 V CA 1.588 63.866 62.300 -0.037 0.000 1.027 133 V CB -0.763 30.741 31.823 -0.532 0.000 0.646 133 V HN 0.608 nan 8.190 nan 0.000 0.447 134 W N -0.623 120.762 121.300 0.141 0.000 2.363 134 W HA -0.182 4.478 4.660 -0.000 0.000 0.296 134 W C 2.643 179.339 176.519 0.295 0.000 1.212 134 W CA 1.664 59.088 57.345 0.132 0.000 1.260 134 W CB -0.532 28.995 29.460 0.112 0.000 1.131 134 W HN 0.397 nan 8.180 nan 0.000 0.530 135 H N -0.843 118.537 119.070 0.517 0.000 2.293 135 H HA -0.257 4.299 4.556 -0.000 0.000 0.300 135 H C 1.969 177.560 175.328 0.437 0.000 1.082 135 H CA 2.110 58.435 56.048 0.461 0.000 1.308 135 H CB -1.087 28.931 29.762 0.426 0.000 1.375 135 H HN 0.090 nan 8.280 nan 0.000 0.495 136 F N 1.500 121.503 119.950 0.089 0.000 2.126 136 F HA -0.159 4.368 4.527 -0.000 0.000 0.299 136 F C 2.840 178.710 175.800 0.116 0.000 1.096 136 F CA 1.973 59.984 58.000 0.020 0.000 1.255 136 F CB -0.461 38.649 39.000 0.183 0.000 0.997 136 F HN 0.136 nan 8.300 nan 0.000 0.479 137 R N 0.188 120.792 120.500 0.174 0.000 2.105 137 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 137 R C 2.448 178.898 176.300 0.249 0.000 1.135 137 R CA 1.522 57.708 56.100 0.143 0.000 0.967 137 R CB -0.230 30.123 30.300 0.088 0.000 0.861 137 R HN 0.269 nan 8.270 nan 0.000 0.442 138 R N -0.317 120.379 120.500 0.326 0.000 2.092 138 R HA -0.065 4.275 4.340 -0.000 0.000 0.231 138 R C 2.272 178.746 176.300 0.290 0.000 1.119 138 R CA 1.306 57.670 56.100 0.440 0.000 0.970 138 R CB -0.158 30.432 30.300 0.482 0.000 0.864 138 R HN 0.100 nan 8.270 nan 0.000 0.440 139 V N 1.632 121.566 119.914 0.034 0.000 2.287 139 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 139 V C 2.294 178.308 176.094 -0.134 0.000 1.053 139 V CA 1.733 63.982 62.300 -0.085 0.000 1.027 139 V CB -0.414 31.267 31.823 -0.237 0.000 0.646 139 V HN 0.300 nan 8.190 nan 0.000 0.447 140 L N -0.916 120.168 121.223 -0.231 0.000 2.093 140 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 140 L C 2.428 179.206 176.870 -0.154 0.000 1.085 140 L CA 1.281 55.997 54.840 -0.206 0.000 0.755 140 L CB -0.584 41.390 42.059 -0.143 0.000 0.904 140 L HN 0.297 nan 8.230 nan 0.000 0.435 141 L N -0.360 120.863 121.223 0.001 0.000 2.081 141 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 141 L C 2.892 179.712 176.870 -0.083 0.000 1.080 141 L CA 1.474 56.316 54.840 0.004 0.000 0.754 141 L CB -0.403 41.855 42.059 0.333 0.000 0.893 141 L HN 0.283 nan 8.230 nan 0.000 0.433 142 R N -0.984 119.459 120.500 -0.094 0.000 2.052 142 R HA -0.049 4.291 4.340 -0.000 0.000 0.226 142 R C 2.465 178.668 176.300 -0.163 0.000 1.145 142 R CA 1.337 57.317 56.100 -0.199 0.000 0.952 142 R CB -0.620 29.544 30.300 -0.226 0.000 0.847 142 R HN 0.161 nan 8.270 nan 0.000 0.431 143 S N 1.827 117.445 115.700 -0.136 0.000 2.380 143 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 143 S C 1.855 176.375 174.600 -0.133 0.000 1.050 143 S CA 1.476 59.605 58.200 -0.119 0.000 1.100 143 S CB -0.379 62.755 63.200 -0.110 0.000 0.984 143 S HN 0.238 nan 8.310 nan 0.000 0.434 144 L N 1.174 122.291 121.223 -0.175 0.000 2.610 144 L HA 0.095 4.435 4.340 -0.000 0.000 0.232 144 L C 0.385 177.140 176.870 -0.191 0.000 1.149 144 L CA 0.208 54.931 54.840 -0.195 0.000 0.872 144 L CB -0.834 41.053 42.059 -0.286 0.000 0.992 144 L HN 0.365 nan 8.230 nan 0.000 0.447 145 Q N 0.922 120.618 119.800 -0.172 0.000 2.423 145 Q HA -0.175 4.165 4.340 -0.000 0.000 0.332 145 Q C -0.245 175.666 176.000 -0.148 0.000 1.355 145 Q CA 0.590 56.305 55.803 -0.147 0.000 0.947 145 Q CB -0.772 27.897 28.738 -0.115 0.000 1.189 145 Q HN 0.385 nan 8.270 nan 0.000 0.418 146 K N 0.957 121.242 120.400 -0.191 0.000 2.219 146 K HA 0.076 4.396 4.320 -0.000 0.000 0.258 146 K C 0.110 176.665 176.600 -0.075 0.000 1.008 146 K CA -0.374 55.798 56.287 -0.191 0.000 0.928 146 K CB 0.390 32.686 32.500 -0.340 0.000 0.983 146 K HN 0.145 nan 8.250 nan 0.000 0.484 147 D N 2.086 122.458 120.400 -0.046 0.000 2.363 147 D HA -0.012 4.628 4.640 -0.000 0.000 0.263 147 D C 0.974 177.301 176.300 0.045 0.000 1.258 147 D CA 0.147 54.147 54.000 -0.001 0.000 0.907 147 D CB 0.270 41.069 40.800 -0.001 0.000 1.107 147 D HN 0.349 nan 8.370 nan 0.000 0.495 148 L N 2.821 124.085 121.223 0.068 0.000 2.201 148 L HA -0.135 4.205 4.340 -0.000 0.000 0.212 148 L C 2.025 178.946 176.870 0.084 0.000 1.105 148 L CA 0.649 55.560 54.840 0.119 0.000 0.775 148 L CB -0.225 41.935 42.059 0.167 0.000 0.913 148 L HN 0.462 nan 8.230 nan 0.000 0.440 149 Q N 0.003 119.835 119.800 0.053 0.000 2.224 149 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 149 Q C 2.072 178.093 176.000 0.034 0.000 0.970 149 Q CA 1.192 57.013 55.803 0.030 0.000 0.865 149 Q CB 0.093 28.841 28.738 0.017 0.000 0.922 149 Q HN 0.254 nan 8.270 nan 0.000 0.445 150 E N -0.049 120.181 120.200 0.049 0.000 2.046 150 E HA -0.167 4.183 4.350 -0.000 0.000 0.190 150 E C 1.743 178.406 176.600 0.105 0.000 0.982 150 E CA 1.037 57.472 56.400 0.058 0.000 0.800 150 E CB -0.083 29.647 29.700 0.050 0.000 0.756 150 E HN 0.342 nan 8.360 nan 0.000 0.449 151 E N 0.145 120.433 120.200 0.146 0.000 2.160 151 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 151 E C 1.873 178.579 176.600 0.176 0.000 0.991 151 E CA 0.952 57.496 56.400 0.241 0.000 0.810 151 E CB -0.092 29.775 29.700 0.278 0.000 0.742 151 E HN 0.077 nan 8.360 nan 0.000 0.466 152 M N 0.588 120.225 119.600 0.062 0.000 2.159 152 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 152 M C 1.529 177.784 176.300 -0.074 0.000 1.063 152 M CA 1.190 56.463 55.300 -0.045 0.000 1.110 152 M CB -0.971 31.588 32.600 -0.068 0.000 1.374 152 M HN 0.178 nan 8.290 nan 0.000 0.411 153 N N -0.455 118.243 118.700 -0.002 0.000 2.135 153 N HA -0.176 4.564 4.740 -0.000 0.000 0.186 153 N C 1.730 177.261 175.510 0.036 0.000 1.027 153 N CA 1.091 54.137 53.050 -0.006 0.000 0.849 153 N CB -0.756 37.748 38.487 0.028 0.000 1.002 153 N HN 0.336 nan 8.380 nan 0.000 0.425 154 Y N 1.813 122.099 120.300 -0.024 0.000 2.053 154 Y HA -0.186 4.364 4.550 -0.000 0.000 0.277 154 Y C 2.331 178.225 175.900 -0.009 0.000 1.159 154 Y CA 1.207 59.306 58.100 -0.003 0.000 1.125 154 Y CB -0.756 37.729 38.460 0.042 0.000 0.969 154 Y HN -0.058 nan 8.280 nan 0.000 0.492 155 I N 0.274 120.759 120.570 -0.143 0.000 2.361 155 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 155 I C 2.260 178.153 176.117 -0.373 0.000 1.133 155 I CA 1.169 62.291 61.300 -0.295 0.000 1.413 155 I CB -0.614 37.305 38.000 -0.136 0.000 1.073 155 I HN 0.364 nan 8.210 nan 0.000 0.424 156 I N 0.053 120.408 120.570 -0.358 0.000 2.286 156 I HA -0.295 3.875 4.170 -0.000 0.000 0.248 156 I C 2.523 178.540 176.117 -0.168 0.000 1.115 156 I CA 1.273 62.321 61.300 -0.420 0.000 1.392 156 I CB -0.630 37.132 38.000 -0.398 0.000 1.065 156 I HN 0.268 nan 8.210 nan 0.000 0.418 157 A N 1.234 123.965 122.820 -0.148 0.000 1.873 157 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 157 A C 2.236 179.736 177.584 -0.140 0.000 1.186 157 A CA 1.143 53.123 52.037 -0.095 0.000 0.616 157 A CB -0.541 18.425 19.000 -0.057 0.000 0.823 157 A HN 0.256 nan 8.150 nan 0.000 0.442 158 I N 0.174 120.593 120.570 -0.251 0.000 2.163 158 I HA -0.267 3.903 4.170 -0.000 0.000 0.243 158 I C 2.453 178.440 176.117 -0.217 0.000 1.085 158 I CA 1.583 62.734 61.300 -0.248 0.000 1.347 158 I CB -1.159 36.636 38.000 -0.342 0.000 1.044 158 I HN 0.313 nan 8.210 nan 0.000 0.408 159 I N 0.570 120.967 120.570 -0.288 0.000 2.286 159 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 159 I C 2.400 178.398 176.117 -0.198 0.000 1.115 159 I CA 1.204 62.291 61.300 -0.354 0.000 1.392 159 I CB -0.325 37.346 38.000 -0.548 0.000 1.065 159 I HN 0.274 nan 8.210 nan 0.000 0.418 160 E N 0.438 120.581 120.200 -0.094 0.000 2.110 160 E HA -0.286 4.064 4.350 -0.000 0.000 0.193 160 E C 2.043 178.609 176.600 -0.057 0.000 0.988 160 E CA 1.290 57.656 56.400 -0.056 0.000 0.804 160 E CB -0.050 29.643 29.700 -0.011 0.000 0.745 160 E HN 0.477 nan 8.360 nan 0.000 0.458 161 E N 0.482 120.644 120.200 -0.064 0.000 2.216 161 E HA -0.121 4.229 4.350 -0.000 0.000 0.192 161 E C 0.252 176.828 176.600 -0.041 0.000 0.988 161 E CA 0.592 56.966 56.400 -0.044 0.000 0.834 161 E CB 0.361 30.036 29.700 -0.041 0.000 0.772 161 E HN 0.175 nan 8.360 nan 0.000 0.479 162 Q N 0.453 120.211 119.800 -0.070 0.000 3.230 162 Q HA 0.182 4.522 4.340 -0.000 0.000 0.303 162 Q C -2.220 173.728 176.000 -0.086 0.000 0.884 162 Q CA -1.414 54.354 55.803 -0.058 0.000 0.859 162 Q CB 1.694 30.403 28.738 -0.049 0.000 1.432 162 Q HN 0.190 nan 8.270 nan 0.000 0.403 163 P HA -0.121 nan 4.420 nan 0.000 0.239 163 P C 0.227 177.632 177.300 0.175 0.000 1.184 163 P CA 0.808 63.957 63.100 0.082 0.000 0.760 163 P CB 0.394 32.151 31.700 0.095 0.000 0.884 164 K N -0.358 120.039 120.400 -0.004 0.000 2.478 164 K HA 0.149 4.469 4.320 -0.000 0.000 0.205 164 K C 0.370 176.762 176.600 -0.346 0.000 1.033 164 K CA -0.325 55.874 56.287 -0.146 0.000 1.091 164 K CB 0.066 32.586 32.500 0.035 0.000 0.844 164 K HN 0.089 nan 8.250 nan 0.000 0.507 165 N N 0.784 119.330 118.700 -0.258 0.000 2.419 165 N HA 0.057 4.797 4.740 -0.000 0.000 0.264 165 N C 0.526 175.938 175.510 -0.163 0.000 1.031 165 N CA 0.000 52.964 53.050 -0.144 0.000 0.951 165 N CB 0.547 38.993 38.487 -0.069 0.000 1.101 165 N HN -0.054 nan 8.380 nan 0.000 0.488 166 Y N 2.735 123.018 120.300 -0.029 0.000 2.128 166 Y HA -0.220 4.330 4.550 -0.000 0.000 0.284 166 Y C 2.116 178.046 175.900 0.050 0.000 1.154 166 Y CA 1.577 59.725 58.100 0.080 0.000 1.149 166 Y CB 0.045 38.575 38.460 0.115 0.000 0.976 166 Y HN 0.573 nan 8.280 nan 0.000 0.505 167 Q N -0.294 119.590 119.800 0.139 0.000 2.135 167 Q HA -0.164 4.176 4.340 -0.000 0.000 0.204 167 Q C 2.522 178.281 176.000 -0.402 0.000 0.981 167 Q CA 2.019 57.786 55.803 -0.060 0.000 0.856 167 Q CB -0.991 27.724 28.738 -0.038 0.000 0.902 167 Q HN 0.574 nan 8.270 nan 0.000 0.425 168 V N -3.608 116.020 119.914 -0.476 0.000 2.453 168 V HA -0.135 3.985 4.120 -0.000 0.000 0.247 168 V C 1.595 177.408 176.094 -0.468 0.000 1.048 168 V CA 1.282 63.155 62.300 -0.711 0.000 1.049 168 V CB -0.964 30.491 31.823 -0.613 0.000 0.672 168 V HN 0.352 nan 8.190 nan 0.000 0.457 169 W N 0.231 121.375 121.300 -0.259 0.000 2.467 169 W HA 0.041 4.701 4.660 -0.000 0.000 0.275 169 W C 2.629 179.064 176.519 -0.140 0.000 1.239 169 W CA 1.369 58.595 57.345 -0.199 0.000 1.266 169 W CB -0.395 28.999 29.460 -0.109 0.000 1.112 169 W HN 0.458 nan 8.180 nan 0.000 0.576 170 H N -1.523 117.568 119.070 0.035 0.000 2.357 170 H HA -0.203 4.353 4.556 -0.000 0.000 0.301 170 H C 2.108 177.358 175.328 -0.130 0.000 1.082 170 H CA 2.457 58.486 56.048 -0.033 0.000 1.342 170 H CB -0.540 29.218 29.762 -0.007 0.000 1.389 170 H HN 0.137 nan 8.280 nan 0.000 0.511 171 H N 0.378 119.224 119.070 -0.374 0.000 2.319 171 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 171 H C 2.608 177.682 175.328 -0.425 0.000 1.092 171 H CA 2.096 57.872 56.048 -0.453 0.000 1.302 171 H CB -0.105 29.303 29.762 -0.590 0.000 1.373 171 H HN 0.243 nan 8.280 nan 0.000 0.497 172 R N 0.271 120.556 120.500 -0.359 0.000 2.081 172 R HA -0.148 4.192 4.340 -0.000 0.000 0.235 172 R C 2.542 178.693 176.300 -0.248 0.000 1.131 172 R CA 1.619 57.514 56.100 -0.343 0.000 0.960 172 R CB -0.183 29.892 30.300 -0.376 0.000 0.856 172 R HN 0.331 nan 8.270 nan 0.000 0.436 173 R N 0.067 120.437 120.500 -0.218 0.000 2.081 173 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 173 R C 2.071 178.102 176.300 -0.450 0.000 1.131 173 R CA 1.612 57.511 56.100 -0.336 0.000 0.960 173 R CB -0.192 29.786 30.300 -0.537 0.000 0.856 173 R HN 0.106 nan 8.270 nan 0.000 0.436 174 V N 1.383 120.928 119.914 -0.614 0.000 2.343 174 V HA -0.258 3.862 4.120 -0.000 0.000 0.247 174 V C 2.368 177.940 176.094 -0.870 0.000 1.051 174 V CA 1.738 63.587 62.300 -0.751 0.000 1.036 174 V CB -0.417 30.842 31.823 -0.940 0.000 0.654 174 V HN 0.348 nan 8.190 nan 0.000 0.451 175 L N -0.501 120.277 121.223 -0.741 0.000 2.017 175 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 175 L C 2.492 179.304 176.870 -0.097 0.000 1.073 175 L CA 1.189 55.752 54.840 -0.461 0.000 0.745 175 L CB -0.674 41.172 42.059 -0.354 0.000 0.894 175 L HN 0.196 nan 8.230 nan 0.000 0.432 176 V N -0.097 119.806 119.914 -0.017 0.000 2.407 176 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 176 V C 2.350 178.654 176.094 0.349 0.000 1.055 176 V CA 1.738 64.145 62.300 0.178 0.000 1.049 176 V CB -0.498 31.526 31.823 0.334 0.000 0.662 176 V HN 0.465 nan 8.190 nan 0.000 0.455 177 E N -1.040 119.369 120.200 0.348 0.000 2.047 177 E HA -0.219 4.130 4.350 -0.000 0.000 0.191 177 E C 2.130 178.979 176.600 0.415 0.000 0.987 177 E CA 1.577 58.230 56.400 0.422 0.000 0.799 177 E CB -0.198 29.683 29.700 0.302 0.000 0.752 177 E HN 0.635 nan 8.360 nan 0.000 0.449 178 W N 1.008 122.383 121.300 0.125 0.000 2.333 178 W HA -0.133 4.527 4.660 -0.000 0.000 0.316 178 W C 2.075 178.643 176.519 0.082 0.000 1.215 178 W CA 0.796 58.188 57.345 0.079 0.000 1.278 178 W CB -1.067 28.415 29.460 0.036 0.000 1.154 178 W HN 0.094 nan 8.180 nan 0.000 0.486 179 L N 0.443 121.863 121.223 0.328 0.000 2.376 179 L HA -0.087 4.253 4.340 -0.000 0.000 0.219 179 L C 1.229 178.209 176.870 0.183 0.000 1.133 179 L CA 0.816 55.775 54.840 0.198 0.000 0.816 179 L CB -0.742 41.394 42.059 0.129 0.000 0.933 179 L HN -0.076 nan 8.230 nan 0.000 0.449 180 K N 0.676 121.237 120.400 0.268 0.000 3.016 180 K HA -0.228 4.092 4.320 -0.000 0.000 0.262 180 K C -0.194 176.545 176.600 0.232 0.000 1.043 180 K CA 0.859 57.363 56.287 0.361 0.000 0.761 180 K CB -1.641 31.014 32.500 0.258 0.000 1.230 180 K HN 0.376 nan 8.250 nan 0.000 0.485 181 D N 0.226 120.649 120.400 0.038 0.000 2.462 181 D HA 0.253 4.893 4.640 -0.000 0.000 0.245 181 D C -1.737 174.359 176.300 -0.339 0.000 1.122 181 D CA -1.994 51.936 54.000 -0.118 0.000 0.864 181 D CB 1.295 42.072 40.800 -0.040 0.000 1.098 181 D HN -0.069 nan 8.370 nan 0.000 0.541 182 P HA 0.052 nan 4.420 nan 0.000 0.275 182 P C 1.013 178.125 177.300 -0.314 0.000 1.310 182 P CA -0.002 62.713 63.100 -0.642 0.000 0.904 182 P CB 0.342 31.305 31.700 -1.229 0.000 1.381 183 S N 1.720 117.290 115.700 -0.217 0.000 2.413 183 S HA -0.268 4.202 4.470 -0.000 0.000 0.237 183 S C 1.743 176.287 174.600 -0.093 0.000 1.044 183 S CA 1.772 59.895 58.200 -0.128 0.000 1.024 183 S CB -1.269 61.879 63.200 -0.087 0.000 0.829 183 S HN 0.482 nan 8.310 nan 0.000 0.475 184 Q N -0.797 118.953 119.800 -0.084 0.000 2.194 184 Q HA 0.339 4.679 4.340 -0.000 0.000 0.214 184 Q C 1.127 177.134 176.000 0.011 0.000 0.838 184 Q CA -0.317 55.462 55.803 -0.040 0.000 0.972 184 Q CB 0.178 28.889 28.738 -0.044 0.000 1.131 184 Q HN 0.293 nan 8.270 nan 0.000 0.498 185 E N 2.013 122.212 120.200 -0.001 0.000 2.017 185 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 185 E C 2.043 178.708 176.600 0.108 0.000 0.997 185 E CA 1.000 57.468 56.400 0.114 0.000 0.804 185 E CB -0.289 29.458 29.700 0.078 0.000 0.757 185 E HN 0.389 nan 8.360 nan 0.000 0.448 186 L N 0.843 122.051 121.223 -0.024 0.000 2.081 186 L HA -0.217 4.123 4.340 -0.000 0.000 0.212 186 L C 2.653 179.447 176.870 -0.127 0.000 1.080 186 L CA 1.555 56.328 54.840 -0.112 0.000 0.754 186 L CB -0.444 41.510 42.059 -0.174 0.000 0.893 186 L HN 0.225 nan 8.230 nan 0.000 0.433 187 E N 0.052 120.219 120.200 -0.055 0.000 2.072 187 E HA -0.251 4.099 4.350 -0.000 0.000 0.191 187 E C 2.168 178.776 176.600 0.012 0.000 0.985 187 E CA 1.023 57.401 56.400 -0.038 0.000 0.801 187 E CB -0.099 29.598 29.700 -0.006 0.000 0.750 187 E HN 0.353 nan 8.360 nan 0.000 0.452 188 F N 1.588 121.500 119.950 -0.064 0.000 2.095 188 F HA -0.180 4.347 4.527 -0.000 0.000 0.298 188 F C 1.919 177.698 175.800 -0.034 0.000 1.104 188 F CA 1.571 59.541 58.000 -0.051 0.000 1.232 188 F CB -0.343 38.626 39.000 -0.051 0.000 0.987 188 F HN 0.005 nan 8.300 nan 0.000 0.475 189 I N 0.436 120.894 120.570 -0.186 0.000 2.226 189 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 189 I C 2.699 178.629 176.117 -0.311 0.000 1.100 189 I CA 1.238 62.372 61.300 -0.278 0.000 1.374 189 I CB -1.007 36.936 38.000 -0.095 0.000 1.057 189 I HN 0.276 nan 8.210 nan 0.000 0.413 190 A N 0.547 123.222 122.820 -0.241 0.000 1.940 190 A HA -0.242 4.078 4.320 -0.000 0.000 0.219 190 A C 1.919 179.435 177.584 -0.114 0.000 1.176 190 A CA 2.092 54.043 52.037 -0.143 0.000 0.631 190 A CB -0.532 18.394 19.000 -0.123 0.000 0.814 190 A HN 0.378 nan 8.150 nan 0.000 0.446 191 D N 0.088 120.388 120.400 -0.166 0.000 2.097 191 D HA -0.099 4.541 4.640 -0.000 0.000 0.197 191 D C 1.930 178.117 176.300 -0.188 0.000 0.984 191 D CA 0.917 54.831 54.000 -0.144 0.000 0.826 191 D CB -0.317 40.407 40.800 -0.127 0.000 0.973 191 D HN 0.337 nan 8.370 nan 0.000 0.460 192 I N 1.061 121.435 120.570 -0.328 0.000 2.226 192 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 192 I C 2.335 178.358 176.117 -0.155 0.000 1.100 192 I CA 0.734 61.877 61.300 -0.261 0.000 1.374 192 I CB -0.859 36.951 38.000 -0.317 0.000 1.057 192 I HN 0.055 nan 8.210 nan 0.000 0.413 193 L N 0.556 121.663 121.223 -0.193 0.000 2.633 193 L HA -0.141 4.199 4.340 -0.000 0.000 0.235 193 L C 1.968 178.803 176.870 -0.059 0.000 1.163 193 L CA 0.445 55.188 54.840 -0.161 0.000 0.859 193 L CB -0.567 41.334 42.059 -0.264 0.000 0.973 193 L HN 0.335 nan 8.230 nan 0.000 0.451 194 N N 0.383 119.050 118.700 -0.056 0.000 2.395 194 N HA -0.103 4.637 4.740 -0.000 0.000 0.175 194 N C 1.640 177.144 175.510 -0.010 0.000 1.029 194 N CA 0.637 53.675 53.050 -0.021 0.000 0.897 194 N CB 0.333 38.807 38.487 -0.021 0.000 0.991 194 N HN 0.579 nan 8.380 nan 0.000 0.441 195 Q N -0.640 119.148 119.800 -0.020 0.000 2.360 195 Q HA 0.128 4.468 4.340 -0.000 0.000 0.202 195 Q C -0.829 175.180 176.000 0.015 0.000 0.915 195 Q CA 0.341 56.142 55.803 -0.003 0.000 0.943 195 Q CB 0.581 29.312 28.738 -0.010 0.000 1.064 195 Q HN -0.128 nan 8.270 nan 0.000 0.511 196 D N -0.397 120.014 120.400 0.018 0.000 2.229 196 D HA 0.150 4.790 4.640 -0.000 0.000 0.209 196 D C -0.541 175.797 176.300 0.064 0.000 1.295 196 D CA 0.054 54.083 54.000 0.048 0.000 0.913 196 D CB 0.695 41.530 40.800 0.058 0.000 1.581 196 D HN 0.082 nan 8.370 nan 0.000 0.502 197 A N 3.203 126.082 122.820 0.099 0.000 2.239 197 A HA 0.002 4.322 4.320 -0.000 0.000 0.209 197 A C 1.284 179.092 177.584 0.373 0.000 1.171 197 A CA 0.713 52.857 52.037 0.179 0.000 0.768 197 A CB 0.054 19.150 19.000 0.159 0.000 0.790 197 A HN 0.396 nan 8.150 nan 0.000 0.478 198 K N -0.182 120.386 120.400 0.281 0.000 2.469 198 K HA 0.084 4.404 4.320 -0.000 0.000 0.204 198 K C 0.039 176.818 176.600 0.298 0.000 1.047 198 K CA -0.436 56.043 56.287 0.321 0.000 1.072 198 K CB 0.281 32.888 32.500 0.177 0.000 0.863 198 K HN 0.272 nan 8.250 nan 0.000 0.530 199 N N 1.560 120.390 118.700 0.216 0.000 2.418 199 N HA -0.129 4.611 4.740 -0.000 0.000 0.277 199 N C 0.495 176.092 175.510 0.144 0.000 1.317 199 N CA 0.491 53.625 53.050 0.139 0.000 0.922 199 N CB 0.187 38.705 38.487 0.052 0.000 1.194 199 N HN 0.194 nan 8.380 nan 0.000 0.485 200 Y N 4.649 124.935 120.300 -0.022 0.000 2.165 200 Y HA -0.250 4.300 4.550 -0.000 0.000 0.286 200 Y C 2.089 177.810 175.900 -0.298 0.000 1.155 200 Y CA 1.715 59.745 58.100 -0.117 0.000 1.164 200 Y CB 0.028 38.347 38.460 -0.235 0.000 0.978 200 Y HN 0.713 nan 8.280 nan 0.000 0.513 201 H N -1.160 117.776 119.070 -0.223 0.000 2.352 201 H HA -0.169 4.387 4.556 -0.000 0.000 0.299 201 H C 2.325 176.976 175.328 -1.128 0.000 1.097 201 H CA 1.286 56.885 56.048 -0.749 0.000 1.311 201 H CB -0.665 28.403 29.762 -1.156 0.000 1.377 201 H HN 0.496 nan 8.280 nan 0.000 0.504 202 A N 0.887 123.224 122.820 -0.805 0.000 1.858 202 A HA -0.173 4.146 4.320 -0.000 0.000 0.216 202 A C 2.308 179.607 177.584 -0.476 0.000 1.190 202 A CA 1.342 52.926 52.037 -0.755 0.000 0.617 202 A CB -1.237 17.485 19.000 -0.463 0.000 0.827 202 A HN 0.444 nan 8.150 nan 0.000 0.443 203 W N -0.310 120.808 121.300 -0.304 0.000 2.374 203 W HA -0.127 4.533 4.660 -0.000 0.000 0.288 203 W C 2.639 178.971 176.519 -0.312 0.000 1.218 203 W CA 1.383 58.562 57.345 -0.277 0.000 1.245 203 W CB -0.121 29.138 29.460 -0.336 0.000 1.126 203 W HN 0.499 nan 8.180 nan 0.000 0.545 204 Q N -0.469 119.241 119.800 -0.151 0.000 2.046 204 Q HA -0.283 4.057 4.340 -0.000 0.000 0.200 204 Q C 2.091 178.086 176.000 -0.008 0.000 0.975 204 Q CA 1.985 57.715 55.803 -0.121 0.000 0.836 204 Q CB -0.372 28.307 28.738 -0.099 0.000 0.896 204 Q HN 0.381 nan 8.270 nan 0.000 0.428 205 H N 0.024 119.010 119.070 -0.139 0.000 2.387 205 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 205 H C 2.101 177.526 175.328 0.162 0.000 1.090 205 H CA 1.887 57.969 56.048 0.056 0.000 1.332 205 H CB 0.137 29.926 29.762 0.045 0.000 1.386 205 H HN 0.094 nan 8.280 nan 0.000 0.516 206 R N 0.113 120.655 120.500 0.071 0.000 2.073 206 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 206 R C 2.252 178.549 176.300 -0.004 0.000 1.134 206 R CA 1.896 58.007 56.100 0.019 0.000 0.952 206 R CB -0.036 30.240 30.300 -0.040 0.000 0.850 206 R HN 0.525 nan 8.270 nan 0.000 0.433 207 Q N -1.034 118.732 119.800 -0.057 0.000 2.170 207 Q HA -0.228 4.112 4.340 -0.000 0.000 0.203 207 Q C 1.699 177.715 176.000 0.026 0.000 0.976 207 Q CA 1.666 57.350 55.803 -0.199 0.000 0.858 207 Q CB -0.211 28.165 28.738 -0.603 0.000 0.907 207 Q HN 0.477 nan 8.270 nan 0.000 0.433 208 W N 0.691 121.928 121.300 -0.105 0.000 2.378 208 W HA -0.189 4.471 4.660 -0.000 0.000 0.313 208 W C 1.843 178.340 176.519 -0.036 0.000 1.197 208 W CA 1.249 58.560 57.345 -0.056 0.000 1.304 208 W CB -0.434 28.970 29.460 -0.093 0.000 1.148 208 W HN -0.195 nan 8.180 nan 0.000 0.494 209 V N 1.649 121.444 119.914 -0.199 0.000 2.255 209 V HA -0.364 3.756 4.120 -0.000 0.000 0.247 209 V C 2.341 178.259 176.094 -0.293 0.000 1.051 209 V CA 2.373 64.446 62.300 -0.378 0.000 1.018 209 V CB -1.086 30.631 31.823 -0.176 0.000 0.641 209 V HN 0.249 nan 8.190 nan 0.000 0.445 210 I N -0.484 119.926 120.570 -0.266 0.000 2.151 210 I HA -0.371 3.799 4.170 -0.000 0.000 0.243 210 I C 2.656 178.371 176.117 -0.670 0.000 1.080 210 I CA 2.155 63.178 61.300 -0.463 0.000 1.339 210 I CB -0.337 37.410 38.000 -0.421 0.000 1.039 210 I HN 0.394 nan 8.210 nan 0.000 0.409 211 Q N 0.663 120.225 119.800 -0.397 0.000 2.049 211 Q HA -0.262 4.078 4.340 -0.000 0.000 0.198 211 Q C 2.088 177.955 176.000 -0.221 0.000 0.971 211 Q CA 1.661 57.356 55.803 -0.179 0.000 0.833 211 Q CB 0.018 28.835 28.738 0.132 0.000 0.896 211 Q HN 0.259 nan 8.270 nan 0.000 0.434 212 E N -0.511 119.422 120.200 -0.446 0.000 2.110 212 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 212 E C 0.357 176.500 176.600 -0.761 0.000 0.988 212 E CA 1.264 57.261 56.400 -0.672 0.000 0.804 212 E CB 0.005 28.980 29.700 -1.210 0.000 0.745 212 E HN 0.422 nan 8.360 nan 0.000 0.458 213 F N -0.440 119.283 119.950 -0.379 0.000 2.668 213 F HA 0.389 4.915 4.527 -0.000 0.000 0.301 213 F C 0.264 175.941 175.800 -0.206 0.000 1.106 213 F CA -0.324 57.524 58.000 -0.252 0.000 1.289 213 F CB 0.043 38.889 39.000 -0.256 0.000 1.006 213 F HN -0.197 nan 8.300 nan 0.000 0.535 214 R N 1.835 122.265 120.500 -0.117 0.000 3.022 214 R HA -0.196 4.144 4.340 -0.000 0.000 0.248 214 R C -1.197 175.003 176.300 -0.168 0.000 0.874 214 R CA 0.195 56.245 56.100 -0.083 0.000 0.626 214 R CB -1.469 28.913 30.300 0.137 0.000 1.255 214 R HN 0.462 nan 8.270 nan 0.000 0.496 215 L N 1.907 122.864 121.223 -0.443 0.000 2.959 215 L HA 0.211 4.551 4.340 -0.000 0.000 0.236 215 L C 0.640 177.320 176.870 -0.317 0.000 1.296 215 L CA -0.607 54.067 54.840 -0.276 0.000 1.047 215 L CB 0.052 41.976 42.059 -0.224 0.000 1.395 215 L HN 0.428 nan 8.230 nan 0.000 0.492 216 W N -0.502 120.781 121.300 -0.027 0.000 2.523 216 W HA -0.029 4.631 4.660 0.000 0.000 0.278 216 W C 1.883 178.382 176.519 -0.034 0.000 1.236 216 W CA -0.066 57.254 57.345 -0.043 0.000 1.306 216 W CB -0.128 29.278 29.460 -0.089 0.000 1.101 216 W HN 0.324 nan 8.180 nan 0.000 0.577 217 D N 0.988 121.492 120.400 0.173 0.000 2.339 217 D HA -0.272 4.368 4.640 -0.000 0.000 0.189 217 D C 0.944 177.281 176.300 0.062 0.000 1.022 217 D CA 2.040 56.094 54.000 0.090 0.000 0.884 217 D CB -0.719 40.112 40.800 0.051 0.000 0.916 217 D HN 0.318 nan 8.370 nan 0.000 0.453 218 N N -0.767 117.963 118.700 0.051 0.000 2.184 218 N HA 0.018 4.758 4.740 -0.000 0.000 0.206 218 N C 1.165 176.724 175.510 0.083 0.000 1.151 218 N CA -0.026 53.053 53.050 0.047 0.000 0.878 218 N CB 0.633 39.132 38.487 0.021 0.000 1.014 218 N HN 0.042 nan 8.380 nan 0.000 0.512 219 E N 0.898 121.163 120.200 0.108 0.000 2.051 219 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 219 E C 1.560 178.268 176.600 0.181 0.000 0.991 219 E CA 0.726 57.232 56.400 0.176 0.000 0.799 219 E CB -0.189 29.639 29.700 0.213 0.000 0.748 219 E HN 0.186 nan 8.360 nan 0.000 0.449 220 L N 0.943 122.231 121.223 0.108 0.000 2.187 220 L HA -0.185 4.155 4.340 -0.000 0.000 0.213 220 L C 2.263 179.131 176.870 -0.004 0.000 1.100 220 L CA 1.896 56.751 54.840 0.025 0.000 0.765 220 L CB -0.476 41.563 42.059 -0.034 0.000 0.904 220 L HN 0.281 nan 8.230 nan 0.000 0.437 221 Q N -2.219 117.605 119.800 0.040 0.000 2.137 221 Q HA -0.242 4.098 4.340 -0.000 0.000 0.198 221 Q C 2.197 178.241 176.000 0.074 0.000 0.960 221 Q CA 1.352 57.172 55.803 0.030 0.000 0.847 221 Q CB -0.286 28.477 28.738 0.042 0.000 0.915 221 Q HN 0.614 nan 8.270 nan 0.000 0.448 222 Y N 0.585 120.887 120.300 0.003 0.000 2.181 222 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 222 Y C 1.964 177.879 175.900 0.025 0.000 1.146 222 Y CA 1.372 59.485 58.100 0.021 0.000 1.164 222 Y CB -0.395 38.092 38.460 0.046 0.000 0.982 222 Y HN -0.074 nan 8.280 nan 0.000 0.515 223 V N 0.546 120.466 119.914 0.010 0.000 2.255 223 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 223 V C 2.273 178.244 176.094 -0.205 0.000 1.051 223 V CA 2.333 64.560 62.300 -0.123 0.000 1.018 223 V CB -0.691 31.082 31.823 -0.083 0.000 0.641 223 V HN 0.408 nan 8.190 nan 0.000 0.445 224 D N -0.786 119.517 120.400 -0.162 0.000 2.158 224 D HA -0.241 4.399 4.640 -0.000 0.000 0.197 224 D C 2.217 178.454 176.300 -0.104 0.000 0.995 224 D CA 1.781 55.699 54.000 -0.136 0.000 0.846 224 D CB -0.015 40.715 40.800 -0.115 0.000 0.941 224 D HN 0.580 nan 8.370 nan 0.000 0.456 225 Q N 0.310 120.039 119.800 -0.118 0.000 2.046 225 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 225 Q C 2.534 178.442 176.000 -0.153 0.000 0.975 225 Q CA 0.670 56.407 55.803 -0.109 0.000 0.836 225 Q CB -0.055 28.629 28.738 -0.090 0.000 0.896 225 Q HN 0.306 nan 8.270 nan 0.000 0.428 226 L N 0.571 121.641 121.223 -0.255 0.000 2.141 226 L HA -0.131 4.209 4.340 -0.000 0.000 0.209 226 L C 2.406 179.184 176.870 -0.154 0.000 1.094 226 L CA 0.544 55.251 54.840 -0.221 0.000 0.763 226 L CB -0.246 41.642 42.059 -0.286 0.000 0.908 226 L HN 0.313 nan 8.230 nan 0.000 0.437 227 L N -0.406 120.702 121.223 -0.192 0.000 2.362 227 L HA -0.173 4.167 4.340 -0.000 0.000 0.219 227 L C 2.409 179.224 176.870 -0.091 0.000 1.134 227 L CA 0.996 55.720 54.840 -0.194 0.000 0.807 227 L CB -0.239 41.628 42.059 -0.319 0.000 0.927 227 L HN 0.261 nan 8.230 nan 0.000 0.447 228 K N -0.183 120.175 120.400 -0.071 0.000 2.186 228 K HA -0.079 4.241 4.320 -0.000 0.000 0.202 228 K C 1.752 178.339 176.600 -0.022 0.000 1.052 228 K CA 0.775 57.041 56.287 -0.034 0.000 0.965 228 K CB 0.138 32.623 32.500 -0.026 0.000 0.746 228 K HN 0.356 nan 8.250 nan 0.000 0.457 229 E N 0.529 120.710 120.200 -0.033 0.000 2.208 229 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 229 E C -0.143 176.458 176.600 0.003 0.000 0.988 229 E CA 0.676 57.067 56.400 -0.015 0.000 0.828 229 E CB 0.211 29.897 29.700 -0.024 0.000 0.763 229 E HN 0.095 nan 8.360 nan 0.000 0.478 230 D N -0.497 119.904 120.400 0.003 0.000 2.491 230 D HA -0.043 4.597 4.640 -0.000 0.000 0.232 230 D C -0.023 176.306 176.300 0.049 0.000 1.334 230 D CA -0.165 53.854 54.000 0.032 0.000 0.909 230 D CB 0.752 41.577 40.800 0.041 0.000 1.513 230 D HN -0.118 nan 8.370 nan 0.000 0.514 231 V N 4.200 124.157 119.914 0.072 0.000 3.026 231 V HA -0.040 4.080 4.120 -0.000 0.000 0.265 231 V C 1.620 177.885 176.094 0.285 0.000 1.121 231 V CA 1.583 63.977 62.300 0.156 0.000 1.142 231 V CB -0.337 31.570 31.823 0.140 0.000 0.730 231 V HN 0.439 nan 8.190 nan 0.000 0.503 232 R N 0.303 120.906 120.500 0.172 0.000 2.317 232 R HA 0.127 4.467 4.340 -0.000 0.000 0.208 232 R C 0.698 177.086 176.300 0.147 0.000 0.914 232 R CA -0.162 56.026 56.100 0.147 0.000 1.060 232 R CB -0.149 30.209 30.300 0.097 0.000 1.015 232 R HN 0.386 nan 8.270 nan 0.000 0.498 233 N N 1.684 120.477 118.700 0.155 0.000 2.402 233 N HA -0.063 4.677 4.740 -0.000 0.000 0.259 233 N C 0.448 176.042 175.510 0.140 0.000 1.167 233 N CA 0.248 53.361 53.050 0.105 0.000 0.949 233 N CB 0.589 39.111 38.487 0.058 0.000 1.212 233 N HN 0.039 nan 8.380 nan 0.000 0.493 234 N N 1.891 120.647 118.700 0.094 0.000 2.205 234 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 234 N C 1.104 176.586 175.510 -0.047 0.000 1.015 234 N CA 1.431 54.525 53.050 0.072 0.000 0.862 234 N CB 0.239 38.731 38.487 0.009 0.000 0.986 234 N HN 0.393 nan 8.380 nan 0.000 0.429 235 S N -0.981 114.594 115.700 -0.209 0.000 2.382 235 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 235 S C 1.981 176.077 174.600 -0.839 0.000 1.027 235 S CA 0.986 58.818 58.200 -0.614 0.000 0.991 235 S CB -0.236 62.445 63.200 -0.865 0.000 0.823 235 S HN 0.181 nan 8.310 nan 0.000 0.469 236 V N -0.102 119.479 119.914 -0.554 0.000 2.379 236 V HA -0.125 3.995 4.120 -0.000 0.000 0.245 236 V C 1.873 177.741 176.094 -0.376 0.000 1.044 236 V CA 1.260 63.261 62.300 -0.498 0.000 1.036 236 V CB -0.795 30.840 31.823 -0.313 0.000 0.664 236 V HN 0.562 nan 8.190 nan 0.000 0.453 237 W N 0.627 121.778 121.300 -0.247 0.000 2.363 237 W HA -0.175 4.485 4.660 -0.000 0.000 0.296 237 W C 2.518 178.954 176.519 -0.138 0.000 1.212 237 W CA 1.775 58.985 57.345 -0.225 0.000 1.260 237 W CB -0.502 28.849 29.460 -0.182 0.000 1.131 237 W HN 0.319 nan 8.180 nan 0.000 0.530 238 N N 0.102 118.828 118.700 0.044 0.000 2.142 238 N HA -0.230 4.510 4.740 -0.000 0.000 0.186 238 N C 1.720 177.278 175.510 0.081 0.000 1.023 238 N CA 1.645 54.725 53.050 0.050 0.000 0.852 238 N CB -0.375 38.054 38.487 -0.097 0.000 0.998 238 N HN 0.009 nan 8.380 nan 0.000 0.424 239 Q N 0.762 120.496 119.800 -0.110 0.000 2.124 239 Q HA -0.071 4.269 4.340 -0.000 0.000 0.202 239 Q C 2.091 178.224 176.000 0.222 0.000 0.977 239 Q CA 1.401 57.236 55.803 0.055 0.000 0.850 239 Q CB -0.236 28.449 28.738 -0.088 0.000 0.901 239 Q HN 0.358 nan 8.270 nan 0.000 0.429 240 R N -1.038 119.501 120.500 0.065 0.000 2.073 240 R HA -0.207 4.133 4.340 -0.000 0.000 0.234 240 R C 2.375 178.830 176.300 0.258 0.000 1.134 240 R CA 1.657 57.785 56.100 0.046 0.000 0.952 240 R CB -0.521 29.645 30.300 -0.224 0.000 0.850 240 R HN 0.500 nan 8.270 nan 0.000 0.433 241 H N -0.190 119.087 119.070 0.346 0.000 2.387 241 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 241 H C 1.845 177.407 175.328 0.390 0.000 1.090 241 H CA 1.909 58.269 56.048 0.519 0.000 1.332 241 H CB -0.298 29.772 29.762 0.513 0.000 1.386 241 H HN 0.250 nan 8.280 nan 0.000 0.516 242 F N 1.269 121.437 119.950 0.363 0.000 2.069 242 F HA -0.228 4.299 4.527 -0.000 0.000 0.298 242 F C 2.422 178.375 175.800 0.255 0.000 1.113 242 F CA 1.717 59.903 58.000 0.309 0.000 1.214 242 F CB -0.927 38.238 39.000 0.275 0.000 0.978 242 F HN -0.032 nan 8.300 nan 0.000 0.474 243 V N 1.250 121.240 119.914 0.126 0.000 2.233 243 V HA -0.339 3.781 4.120 -0.000 0.000 0.247 243 V C 2.555 178.514 176.094 -0.225 0.000 1.050 243 V CA 2.367 64.665 62.300 -0.003 0.000 1.010 243 V CB -0.752 31.162 31.823 0.153 0.000 0.637 243 V HN 0.416 nan 8.190 nan 0.000 0.444 244 I N 1.204 121.671 120.570 -0.173 0.000 2.127 244 I HA -0.266 3.904 4.170 -0.000 0.000 0.241 244 I C 2.618 178.471 176.117 -0.440 0.000 1.075 244 I CA 2.111 63.197 61.300 -0.356 0.000 1.334 244 I CB -0.656 37.065 38.000 -0.465 0.000 1.040 244 I HN 0.505 nan 8.210 nan 0.000 0.405 245 S N 0.235 115.748 115.700 -0.312 0.000 2.507 245 S HA -0.081 4.389 4.470 -0.000 0.000 0.235 245 S C 1.421 175.845 174.600 -0.295 0.000 0.988 245 S CA 0.838 58.908 58.200 -0.216 0.000 0.944 245 S CB -0.399 62.746 63.200 -0.092 0.000 0.762 245 S HN 0.442 nan 8.310 nan 0.000 0.526 246 N N 1.198 119.594 118.700 -0.507 0.000 2.230 246 N HA 0.141 4.881 4.740 -0.000 0.000 0.202 246 N C 0.936 175.856 175.510 -0.984 0.000 1.119 246 N CA 0.998 53.572 53.050 -0.793 0.000 0.851 246 N CB 0.919 38.628 38.487 -1.297 0.000 0.990 246 N HN 0.819 nan 8.380 nan 0.000 0.497 247 T N -3.590 110.554 114.554 -0.684 0.000 2.977 247 T HA -0.012 4.338 4.350 -0.000 0.000 0.152 247 T C 1.841 176.322 174.700 -0.365 0.000 0.867 247 T CA 0.730 62.492 62.100 -0.564 0.000 0.917 247 T CB -0.541 68.034 68.868 -0.488 0.000 2.051 247 T HN -0.019 nan 8.240 nan 0.000 0.350 248 T N -0.029 114.334 114.554 -0.319 0.000 2.867 248 T HA 0.388 4.738 4.350 -0.000 0.000 0.268 248 T C 1.549 176.096 174.700 -0.255 0.000 1.057 248 T CA 1.243 63.189 62.100 -0.256 0.000 1.136 248 T CB -1.438 67.283 68.868 -0.244 0.000 0.874 248 T HN 1.864 nan 8.240 nan 0.000 0.466 249 G N 0.326 108.928 108.800 -0.330 0.000 2.796 249 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.571 249 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.571 249 G C -0.252 174.454 174.900 -0.324 0.000 1.370 249 G CA -0.137 44.814 45.100 -0.248 0.000 0.856 249 G HN 0.389 nan 8.290 nan 0.000 0.538 250 Y N 0.143 120.385 120.300 -0.097 0.000 2.507 250 Y HA 0.361 4.911 4.550 -0.000 0.000 0.254 250 Y C 2.624 178.502 175.900 -0.037 0.000 1.171 250 Y CA 0.825 58.883 58.100 -0.070 0.000 1.238 250 Y CB 0.939 39.354 38.460 -0.075 0.000 1.148 250 Y HN 0.418 nan 8.280 nan 0.000 0.525 251 S N -0.605 115.137 115.700 0.071 0.000 2.428 251 S HA -0.124 4.346 4.470 -0.000 0.000 0.230 251 S C 0.520 175.138 174.600 0.029 0.000 1.014 251 S CA 0.621 58.851 58.200 0.051 0.000 0.957 251 S CB -0.232 62.982 63.200 0.024 0.000 0.784 251 S HN 0.387 nan 8.310 nan 0.000 0.499 252 D N 1.617 122.014 120.400 -0.005 0.000 2.348 252 D HA 0.088 4.728 4.640 -0.000 0.000 0.259 252 D C 1.009 177.315 176.300 0.010 0.000 1.296 252 D CA 0.013 54.004 54.000 -0.014 0.000 0.931 252 D CB 0.259 41.029 40.800 -0.051 0.000 1.067 252 D HN 0.052 nan 8.370 nan 0.000 0.503 253 R N 2.902 123.420 120.500 0.030 0.000 2.185 253 R HA -0.230 4.110 4.340 -0.000 0.000 0.247 253 R C 1.859 178.180 176.300 0.035 0.000 1.159 253 R CA 1.433 57.563 56.100 0.050 0.000 0.988 253 R CB -0.109 30.223 30.300 0.054 0.000 0.871 253 R HN 0.529 nan 8.270 nan 0.000 0.458 254 A N 0.281 123.108 122.820 0.012 0.000 1.898 254 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 254 A C 2.285 179.866 177.584 -0.006 0.000 1.181 254 A CA 1.266 53.304 52.037 0.002 0.000 0.620 254 A CB -0.248 18.744 19.000 -0.013 0.000 0.819 254 A HN 0.121 nan 8.150 nan 0.000 0.442 255 V N -0.289 119.610 119.914 -0.025 0.000 2.323 255 V HA -0.176 3.944 4.120 -0.000 0.000 0.244 255 V C 2.440 178.539 176.094 0.008 0.000 1.041 255 V CA 1.664 63.932 62.300 -0.052 0.000 1.025 255 V CB -0.887 30.852 31.823 -0.139 0.000 0.656 255 V HN 0.544 nan 8.190 nan 0.000 0.451 256 L N 0.643 121.899 121.223 0.056 0.000 2.013 256 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 256 L C 2.472 179.384 176.870 0.071 0.000 1.073 256 L CA 2.455 57.367 54.840 0.120 0.000 0.753 256 L CB -0.785 41.339 42.059 0.109 0.000 0.890 256 L HN 0.493 nan 8.230 nan 0.000 0.432 257 E N -0.602 119.627 120.200 0.049 0.000 2.051 257 E HA -0.310 4.040 4.350 -0.000 0.000 0.192 257 E C 2.451 179.080 176.600 0.047 0.000 0.991 257 E CA 1.314 57.736 56.400 0.038 0.000 0.799 257 E CB -0.249 29.473 29.700 0.036 0.000 0.748 257 E HN 0.505 nan 8.360 nan 0.000 0.449 258 R N 0.300 120.826 120.500 0.044 0.000 2.103 258 R HA -0.189 4.151 4.340 -0.000 0.000 0.242 258 R C 2.098 178.466 176.300 0.114 0.000 1.142 258 R CA 1.833 57.964 56.100 0.052 0.000 0.960 258 R CB -0.057 30.248 30.300 0.010 0.000 0.858 258 R HN 0.149 nan 8.270 nan 0.000 0.439 259 E N 0.086 120.370 120.200 0.141 0.000 2.072 259 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 259 E C 2.126 178.893 176.600 0.279 0.000 0.985 259 E CA 1.126 57.692 56.400 0.277 0.000 0.801 259 E CB -0.276 29.645 29.700 0.367 0.000 0.750 259 E HN 0.210 nan 8.360 nan 0.000 0.452 260 V N 1.280 121.272 119.914 0.129 0.000 2.343 260 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 260 V C 2.536 178.646 176.094 0.027 0.000 1.051 260 V CA 1.893 64.212 62.300 0.031 0.000 1.036 260 V CB -0.440 31.343 31.823 -0.068 0.000 0.654 260 V HN 0.197 nan 8.190 nan 0.000 0.451 261 Q N -0.875 118.958 119.800 0.055 0.000 2.046 261 Q HA -0.221 4.119 4.340 -0.000 0.000 0.200 261 Q C 2.085 178.128 176.000 0.071 0.000 0.975 261 Q CA 2.019 57.844 55.803 0.036 0.000 0.836 261 Q CB -0.546 28.220 28.738 0.046 0.000 0.896 261 Q HN 0.733 nan 8.270 nan 0.000 0.428 262 Y N 0.290 120.609 120.300 0.030 0.000 2.128 262 Y HA -0.267 4.283 4.550 -0.000 0.000 0.284 262 Y C 2.080 178.025 175.900 0.075 0.000 1.154 262 Y CA 2.243 60.369 58.100 0.043 0.000 1.149 262 Y CB -0.596 37.900 38.460 0.061 0.000 0.976 262 Y HN 0.125 nan 8.280 nan 0.000 0.505 263 T N 1.219 115.840 114.554 0.112 0.000 2.737 263 T HA -0.176 4.174 4.350 -0.000 0.000 0.265 263 T C 2.074 176.649 174.700 -0.209 0.000 1.038 263 T CA 1.730 63.851 62.100 0.035 0.000 1.144 263 T CB -0.631 68.342 68.868 0.176 0.000 0.866 263 T HN 0.321 nan 8.240 nan 0.000 0.434 264 L N 0.866 121.959 121.223 -0.216 0.000 2.127 264 L HA -0.121 4.219 4.340 -0.000 0.000 0.211 264 L C 2.875 179.596 176.870 -0.249 0.000 1.089 264 L CA 1.072 55.737 54.840 -0.293 0.000 0.757 264 L CB -0.481 41.441 42.059 -0.230 0.000 0.899 264 L HN 0.169 nan 8.230 nan 0.000 0.434 265 E N -0.407 119.673 120.200 -0.200 0.000 2.072 265 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 265 E C 2.252 178.739 176.600 -0.188 0.000 0.985 265 E CA 1.090 57.385 56.400 -0.175 0.000 0.801 265 E CB -0.106 29.504 29.700 -0.149 0.000 0.750 265 E HN 0.374 nan 8.360 nan 0.000 0.452 266 M N 0.014 119.466 119.600 -0.247 0.000 2.175 266 M HA -0.027 4.453 4.480 -0.000 0.000 0.264 266 M C 2.420 178.642 176.300 -0.130 0.000 1.063 266 M CA 0.869 56.068 55.300 -0.168 0.000 1.119 266 M CB -0.788 31.755 32.600 -0.094 0.000 1.377 266 M HN 0.074 nan 8.290 nan 0.000 0.415 267 I N 0.093 120.519 120.570 -0.240 0.000 2.226 267 I HA -0.314 3.856 4.170 -0.000 0.000 0.245 267 I C 2.214 178.283 176.117 -0.081 0.000 1.100 267 I CA 1.275 62.415 61.300 -0.267 0.000 1.374 267 I CB -0.351 37.293 38.000 -0.594 0.000 1.057 267 I HN 0.322 nan 8.210 nan 0.000 0.413 268 K N 0.260 120.581 120.400 -0.132 0.000 2.209 268 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 268 K C 1.921 178.598 176.600 0.129 0.000 1.048 268 K CA 1.090 57.337 56.287 -0.068 0.000 0.940 268 K CB -0.051 32.338 32.500 -0.185 0.000 0.729 268 K HN 0.128 nan 8.250 nan 0.000 0.451 269 L N -0.189 121.063 121.223 0.048 0.000 2.109 269 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 269 L C 0.530 177.454 176.870 0.090 0.000 1.086 269 L CA 1.193 56.070 54.840 0.062 0.000 0.760 269 L CB 0.361 42.431 42.059 0.019 0.000 0.910 269 L HN -0.158 nan 8.230 nan 0.000 0.437 270 V N 0.737 120.710 119.914 0.098 0.000 2.558 270 V HA 0.196 4.316 4.120 -0.000 0.000 0.261 270 V C -1.569 174.632 176.094 0.179 0.000 0.958 270 V CA -0.763 61.614 62.300 0.130 0.000 0.852 270 V CB 1.304 33.191 31.823 0.107 0.000 1.067 270 V HN 0.031 nan 8.190 nan 0.000 0.468 271 P HA -0.188 nan 4.420 nan 0.000 0.218 271 P C 0.519 178.115 177.300 0.494 0.000 1.146 271 P CA 1.284 64.616 63.100 0.386 0.000 0.813 271 P CB 0.295 32.230 31.700 0.392 0.000 0.778 272 H N 0.195 119.448 119.070 0.306 0.000 2.726 272 H HA 0.410 4.966 4.556 -0.000 0.000 0.244 272 H C -0.635 174.869 175.328 0.294 0.000 1.669 272 H CA -0.494 55.776 56.048 0.370 0.000 1.293 272 H CB -1.029 28.879 29.762 0.243 0.000 1.640 272 H HN -0.113 nan 8.280 nan 0.000 0.553 273 N N 2.508 121.246 118.700 0.063 0.000 2.621 273 N HA 0.019 4.759 4.740 -0.000 0.000 0.271 273 N C 0.567 175.813 175.510 -0.440 0.000 1.181 273 N CA -0.392 52.573 53.050 -0.142 0.000 0.805 273 N CB 0.904 39.352 38.487 -0.066 0.000 1.351 273 N HN 0.628 nan 8.380 nan 0.000 0.539 274 E N 1.224 120.931 120.200 -0.822 0.000 2.097 274 E HA -0.174 4.176 4.350 -0.000 0.000 0.196 274 E C 0.763 177.083 176.600 -0.467 0.000 1.000 274 E CA 1.376 57.210 56.400 -0.942 0.000 0.804 274 E CB 0.327 29.646 29.700 -0.635 0.000 0.740 274 E HN 0.610 nan 8.360 nan 0.000 0.454 275 S N 0.361 115.807 115.700 -0.423 0.000 2.359 275 S HA -0.248 4.222 4.470 -0.000 0.000 0.222 275 S C 2.065 176.117 174.600 -0.913 0.000 1.038 275 S CA 1.306 59.191 58.200 -0.526 0.000 1.051 275 S CB -0.420 62.494 63.200 -0.477 0.000 0.944 275 S HN 0.495 nan 8.310 nan 0.000 0.433 276 A N 0.499 122.621 122.820 -1.163 0.000 1.883 276 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 276 A C 1.898 179.029 177.584 -0.755 0.000 1.186 276 A CA 1.663 52.858 52.037 -1.404 0.000 0.624 276 A CB -1.177 17.258 19.000 -0.942 0.000 0.822 276 A HN 0.686 nan 8.150 nan 0.000 0.444 277 W N 0.331 121.360 121.300 -0.451 0.000 2.363 277 W HA -0.108 4.552 4.660 -0.000 0.000 0.296 277 W C 2.201 178.658 176.519 -0.104 0.000 1.212 277 W CA 1.077 58.295 57.345 -0.210 0.000 1.260 277 W CB -0.266 29.096 29.460 -0.163 0.000 1.131 277 W HN 0.330 nan 8.180 nan 0.000 0.530 278 N N -0.816 117.889 118.700 0.008 0.000 2.244 278 N HA -0.216 4.524 4.740 -0.000 0.000 0.183 278 N C 1.409 176.932 175.510 0.022 0.000 1.016 278 N CA 1.352 54.409 53.050 0.012 0.000 0.866 278 N CB -0.922 37.534 38.487 -0.052 0.000 0.980 278 N HN 0.233 nan 8.380 nan 0.000 0.430 279 Y N 1.597 121.796 120.300 -0.168 0.000 2.133 279 Y HA -0.125 4.425 4.550 -0.000 0.000 0.287 279 Y C 2.317 178.210 175.900 -0.013 0.000 1.134 279 Y CA 0.961 59.029 58.100 -0.054 0.000 1.133 279 Y CB -0.652 37.801 38.460 -0.013 0.000 0.987 279 Y HN -0.056 nan 8.280 nan 0.000 0.502 280 L N 1.283 122.494 121.223 -0.020 0.000 1.990 280 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 280 L C 2.489 179.404 176.870 0.074 0.000 1.072 280 L CA 2.503 57.315 54.840 -0.046 0.000 0.755 280 L CB -1.021 40.973 42.059 -0.109 0.000 0.889 280 L HN 0.290 nan 8.230 nan 0.000 0.432 281 K N -1.067 119.492 120.400 0.266 0.000 2.097 281 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 281 K C 1.977 178.546 176.600 -0.051 0.000 1.049 281 K CA 1.238 57.604 56.287 0.132 0.000 0.933 281 K CB -0.578 31.924 32.500 0.004 0.000 0.717 281 K HN 0.534 nan 8.250 nan 0.000 0.442 282 G N 2.291 111.038 108.800 -0.089 0.000 2.459 282 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.217 282 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.217 282 G C 1.461 176.229 174.900 -0.221 0.000 1.183 282 G CA 1.217 46.226 45.100 -0.152 0.000 0.776 282 G HN 0.543 nan 8.290 nan 0.000 0.552 283 I N -2.010 118.340 120.570 -0.366 0.000 3.334 283 I HA 0.265 4.435 4.170 -0.000 0.000 0.282 283 I C 1.774 177.719 176.117 -0.287 0.000 1.313 283 I CA 0.760 61.767 61.300 -0.487 0.000 1.396 283 I CB -0.035 37.477 38.000 -0.813 0.000 1.054 283 I HN 0.132 nan 8.210 nan 0.000 0.495 284 L N 0.434 121.551 121.223 -0.177 0.000 2.685 284 L HA 0.085 4.425 4.340 -0.000 0.000 0.235 284 L C 2.605 179.468 176.870 -0.011 0.000 1.070 284 L CA 0.308 55.087 54.840 -0.101 0.000 0.888 284 L CB -0.219 41.761 42.059 -0.133 0.000 1.203 284 L HN 0.238 nan 8.230 nan 0.000 0.499 285 Q N 0.193 119.962 119.800 -0.051 0.000 2.197 285 Q HA -0.251 4.089 4.340 -0.000 0.000 0.207 285 Q C 0.882 176.877 176.000 -0.009 0.000 0.984 285 Q CA 2.074 57.850 55.803 -0.045 0.000 0.869 285 Q CB -0.276 28.415 28.738 -0.077 0.000 0.906 285 Q HN 0.353 nan 8.270 nan 0.000 0.426 286 D N 0.597 120.994 120.400 -0.006 0.000 2.249 286 D HA -0.055 4.585 4.640 -0.000 0.000 0.205 286 D C 1.856 178.179 176.300 0.038 0.000 0.962 286 D CA 0.739 54.745 54.000 0.011 0.000 0.860 286 D CB 0.045 40.848 40.800 0.005 0.000 0.955 286 D HN 0.413 nan 8.370 nan 0.000 0.505 287 R N 0.389 120.933 120.500 0.073 0.000 2.240 287 R HA 0.212 4.552 4.340 -0.000 0.000 0.203 287 R C 0.788 177.149 176.300 0.101 0.000 1.011 287 R CA 0.662 56.826 56.100 0.106 0.000 1.007 287 R CB -0.154 30.261 30.300 0.192 0.000 0.911 287 R HN 0.019 nan 8.270 nan 0.000 0.468 288 G N 1.648 110.518 108.800 0.116 0.000 3.199 288 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.680 288 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.680 288 G C 0.226 175.225 174.900 0.166 0.000 1.197 288 G CA -0.513 44.638 45.100 0.085 0.000 1.143 288 G HN 0.109 nan 8.290 nan 0.000 0.492 289 L N 1.401 122.702 121.223 0.130 0.000 2.127 289 L HA -0.163 4.177 4.340 -0.000 0.000 0.211 289 L C 3.047 180.034 176.870 0.196 0.000 1.089 289 L CA 2.242 57.192 54.840 0.184 0.000 0.757 289 L CB -0.386 41.683 42.059 0.016 0.000 0.899 289 L HN 0.848 nan 8.230 nan 0.000 0.434 290 S N -0.709 115.044 115.700 0.088 0.000 2.515 290 S HA -0.116 4.354 4.470 -0.000 0.000 0.231 290 S C 1.816 176.420 174.600 0.007 0.000 0.987 290 S CA 0.316 58.547 58.200 0.053 0.000 0.936 290 S CB -0.293 62.923 63.200 0.026 0.000 0.766 290 S HN 0.391 nan 8.310 nan 0.000 0.528 291 R N -0.048 120.408 120.500 -0.073 0.000 2.328 291 R HA 0.154 4.494 4.340 -0.000 0.000 0.200 291 R C -0.644 175.331 176.300 -0.541 0.000 0.983 291 R CA 0.361 56.274 56.100 -0.311 0.000 1.062 291 R CB -0.076 29.959 30.300 -0.442 0.000 0.956 291 R HN 0.520 nan 8.270 nan 0.000 0.479 292 Y N 0.090 120.408 120.300 0.030 0.000 2.747 292 Y HA 0.226 4.776 4.550 -0.000 0.000 0.362 292 Y C -1.543 174.374 175.900 0.028 0.000 1.026 292 Y CA -2.636 55.483 58.100 0.031 0.000 1.135 292 Y CB 0.963 39.448 38.460 0.041 0.000 1.175 292 Y HN -0.026 nan 8.280 nan 0.000 0.643 293 P HA -0.226 nan 4.420 nan 0.000 0.216 293 P C 0.690 178.035 177.300 0.075 0.000 1.154 293 P CA 1.659 64.800 63.100 0.069 0.000 0.865 293 P CB 0.609 32.330 31.700 0.036 0.000 0.789 294 N N -0.561 118.188 118.700 0.083 0.000 2.381 294 N HA -0.083 4.657 4.740 -0.000 0.000 0.182 294 N C 1.717 177.258 175.510 0.050 0.000 1.025 294 N CA 0.413 53.499 53.050 0.060 0.000 0.888 294 N CB -1.029 37.492 38.487 0.057 0.000 0.965 294 N HN 0.119 nan 8.380 nan 0.000 0.438 295 L N 0.271 121.541 121.223 0.078 0.000 2.072 295 L HA 0.050 4.390 4.340 -0.000 0.000 0.205 295 L C 1.861 178.743 176.870 0.020 0.000 1.079 295 L CA 1.078 55.936 54.840 0.031 0.000 0.752 295 L CB -0.831 41.260 42.059 0.054 0.000 0.906 295 L HN 0.085 nan 8.230 nan 0.000 0.436 296 L N 0.035 121.290 121.223 0.055 0.000 2.012 296 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 296 L C 2.102 178.985 176.870 0.023 0.000 1.073 296 L CA 2.135 56.994 54.840 0.031 0.000 0.748 296 L CB -1.216 40.863 42.059 0.034 0.000 0.891 296 L HN 0.469 nan 8.230 nan 0.000 0.431 297 N N -1.285 117.434 118.700 0.032 0.000 2.084 297 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 297 N C 1.738 177.257 175.510 0.015 0.000 1.030 297 N CA 1.244 54.311 53.050 0.029 0.000 0.849 297 N CB -0.175 38.330 38.487 0.030 0.000 1.012 297 N HN 0.536 nan 8.380 nan 0.000 0.423 298 Q N 0.677 120.477 119.800 0.001 0.000 2.135 298 Q HA -0.126 4.214 4.340 -0.000 0.000 0.204 298 Q C 2.111 178.099 176.000 -0.021 0.000 0.981 298 Q CA 0.983 56.775 55.803 -0.019 0.000 0.856 298 Q CB -0.071 28.641 28.738 -0.042 0.000 0.902 298 Q HN 0.468 nan 8.270 nan 0.000 0.425 299 L N 0.010 121.222 121.223 -0.018 0.000 2.044 299 L HA -0.158 4.182 4.340 -0.000 0.000 0.205 299 L C 2.286 179.174 176.870 0.029 0.000 1.075 299 L CA 0.708 55.552 54.840 0.006 0.000 0.747 299 L CB -0.388 41.668 42.059 -0.005 0.000 0.903 299 L HN 0.256 nan 8.230 nan 0.000 0.435 300 L N -0.219 121.020 121.223 0.027 0.000 2.129 300 L HA -0.264 4.076 4.340 -0.000 0.000 0.212 300 L C 2.113 179.007 176.870 0.039 0.000 1.087 300 L CA 1.087 55.951 54.840 0.039 0.000 0.757 300 L CB -0.570 41.519 42.059 0.050 0.000 0.896 300 L HN 0.338 nan 8.230 nan 0.000 0.434 301 D N -0.232 120.188 120.400 0.032 0.000 2.162 301 D HA -0.087 4.553 4.640 -0.000 0.000 0.203 301 D C 2.404 178.735 176.300 0.051 0.000 0.967 301 D CA 0.878 54.898 54.000 0.034 0.000 0.840 301 D CB 0.015 40.828 40.800 0.022 0.000 0.972 301 D HN 0.269 nan 8.370 nan 0.000 0.482 302 L N 0.645 121.897 121.223 0.050 0.000 2.083 302 L HA -0.200 4.140 4.340 -0.000 0.000 0.209 302 L C 2.574 179.529 176.870 0.141 0.000 1.083 302 L CA 0.846 55.741 54.840 0.091 0.000 0.752 302 L CB -0.304 41.785 42.059 0.049 0.000 0.899 302 L HN 0.053 nan 8.230 nan 0.000 0.433 303 Q N 0.304 120.160 119.800 0.093 0.000 2.084 303 Q HA -0.275 4.065 4.340 -0.000 0.000 0.215 303 Q C -0.481 175.558 176.000 0.065 0.000 1.020 303 Q CA 2.952 58.796 55.803 0.069 0.000 0.887 303 Q CB -0.930 27.832 28.738 0.039 0.000 0.975 303 Q HN 0.283 nan 8.270 nan 0.000 0.413 304 P HA -0.201 nan 4.420 nan 0.000 0.216 304 P C 1.284 178.608 177.300 0.040 0.000 1.157 304 P CA 2.484 65.609 63.100 0.042 0.000 0.880 304 P CB -0.098 31.627 31.700 0.041 0.000 0.791 305 S N -2.943 112.801 115.700 0.074 0.000 2.460 305 S HA -0.011 4.459 4.470 -0.000 0.000 0.226 305 S C 1.191 175.754 174.600 -0.061 0.000 1.057 305 S CA 0.312 58.516 58.200 0.006 0.000 0.948 305 S CB -1.135 62.071 63.200 0.010 0.000 0.822 305 S HN 0.187 nan 8.310 nan 0.000 0.512 306 H N 1.715 120.819 119.070 0.057 0.000 2.550 306 H HA 0.569 5.125 4.556 -0.000 0.000 0.304 306 H C 0.237 175.629 175.328 0.107 0.000 1.086 306 H CA -0.252 55.851 56.048 0.092 0.000 1.089 306 H CB -0.081 29.750 29.762 0.115 0.000 1.528 306 H HN 0.311 nan 8.280 nan 0.000 0.539 307 S N 1.342 117.122 115.700 0.133 0.000 2.579 307 S HA 0.437 4.907 4.470 -0.000 0.000 0.275 307 S C 0.289 174.921 174.600 0.054 0.000 1.345 307 S CA 0.144 58.383 58.200 0.066 0.000 1.031 307 S CB 0.288 63.496 63.200 0.013 0.000 0.892 307 S HN 0.620 nan 8.310 nan 0.000 0.529 308 S N 2.502 118.184 115.700 -0.030 0.000 2.633 308 S HA 0.424 4.894 4.470 -0.000 0.000 0.271 308 S C -2.703 171.743 174.600 -0.256 0.000 1.112 308 S CA -0.860 57.306 58.200 -0.056 0.000 0.828 308 S CB 1.143 64.400 63.200 0.095 0.000 1.086 308 S HN 0.453 nan 8.310 nan 0.000 0.461 309 P HA -0.104 nan 4.420 nan 0.000 0.219 309 P C 1.019 178.017 177.300 -0.503 0.000 1.146 309 P CA 1.315 64.151 63.100 -0.440 0.000 0.808 309 P CB -0.318 31.123 31.700 -0.432 0.000 0.779 310 Y N -0.327 119.715 120.300 -0.430 0.000 2.242 310 Y HA -0.091 4.458 4.550 -0.000 0.000 0.291 310 Y C 2.826 178.104 175.900 -1.037 0.000 1.137 310 Y CA 0.274 57.952 58.100 -0.704 0.000 1.181 310 Y CB -0.931 36.905 38.460 -1.039 0.000 0.989 310 Y HN -0.129 nan 8.280 nan 0.000 0.527 311 L N -0.200 120.407 121.223 -1.027 0.000 2.044 311 L HA -0.191 4.149 4.340 -0.000 0.000 0.205 311 L C 2.069 178.728 176.870 -0.351 0.000 1.075 311 L CA 1.052 55.350 54.840 -0.903 0.000 0.747 311 L CB -0.295 41.483 42.059 -0.468 0.000 0.903 311 L HN 0.184 nan 8.230 nan 0.000 0.435 312 I N 0.649 121.041 120.570 -0.296 0.000 2.264 312 I HA -0.265 3.905 4.170 -0.000 0.000 0.248 312 I C 2.855 178.835 176.117 -0.228 0.000 1.111 312 I CA 1.533 62.697 61.300 -0.226 0.000 1.382 312 I CB -1.943 35.893 38.000 -0.274 0.000 1.060 312 I HN 0.327 nan 8.210 nan 0.000 0.418 313 A N 0.441 123.108 122.820 -0.255 0.000 1.930 313 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 313 A C 2.334 179.897 177.584 -0.034 0.000 1.175 313 A CA 1.155 53.097 52.037 -0.159 0.000 0.627 313 A CB -1.025 17.975 19.000 0.000 0.000 0.815 313 A HN 0.347 nan 8.150 nan 0.000 0.443 314 F N 0.498 120.358 119.950 -0.151 0.000 2.102 314 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 314 F C 2.031 177.769 175.800 -0.103 0.000 1.105 314 F CA 1.767 59.733 58.000 -0.057 0.000 1.239 314 F CB -0.172 38.840 39.000 0.019 0.000 0.991 314 F HN 0.142 nan 8.300 nan 0.000 0.474 315 L N -0.724 120.558 121.223 0.098 0.000 2.013 315 L HA -0.285 4.055 4.340 -0.000 0.000 0.212 315 L C 2.331 179.063 176.870 -0.230 0.000 1.073 315 L CA 1.213 55.972 54.840 -0.134 0.000 0.753 315 L CB -1.075 40.916 42.059 -0.114 0.000 0.890 315 L HN 0.007 nan 8.230 nan 0.000 0.432 316 V N -0.187 119.690 119.914 -0.062 0.000 2.282 316 V HA -0.330 3.790 4.120 -0.000 0.000 0.249 316 V C 2.137 178.234 176.094 0.005 0.000 1.057 316 V CA 2.077 64.397 62.300 0.034 0.000 1.032 316 V CB -0.584 31.233 31.823 -0.008 0.000 0.645 316 V HN 0.469 nan 8.190 nan 0.000 0.447 317 D N -0.306 120.053 120.400 -0.068 0.000 2.178 317 D HA -0.087 4.553 4.640 -0.000 0.000 0.201 317 D C 2.075 178.296 176.300 -0.132 0.000 0.980 317 D CA 1.185 55.120 54.000 -0.108 0.000 0.842 317 D CB -0.061 40.608 40.800 -0.217 0.000 0.948 317 D HN 0.424 nan 8.370 nan 0.000 0.472 318 I N -0.043 120.420 120.570 -0.179 0.000 2.163 318 I HA -0.277 3.893 4.170 -0.000 0.000 0.240 318 I C 2.237 178.299 176.117 -0.092 0.000 1.081 318 I CA 0.955 62.166 61.300 -0.148 0.000 1.353 318 I CB -0.400 37.484 38.000 -0.192 0.000 1.054 318 I HN 0.018 nan 8.210 nan 0.000 0.407 319 Y N 0.811 121.105 120.300 -0.011 0.000 2.165 319 Y HA -0.324 4.226 4.550 -0.000 0.000 0.286 319 Y C 2.731 178.582 175.900 -0.082 0.000 1.155 319 Y CA 1.415 59.491 58.100 -0.041 0.000 1.164 319 Y CB -0.248 38.184 38.460 -0.046 0.000 0.978 319 Y HN 0.245 nan 8.280 nan 0.000 0.513 320 E N 0.410 120.652 120.200 0.070 0.000 2.110 320 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 320 E C 1.652 178.235 176.600 -0.028 0.000 0.988 320 E CA 1.410 57.801 56.400 -0.014 0.000 0.804 320 E CB -0.120 29.588 29.700 0.013 0.000 0.745 320 E HN 0.350 nan 8.360 nan 0.000 0.458 321 D N -0.256 120.139 120.400 -0.009 0.000 2.178 321 D HA -0.137 4.503 4.640 -0.000 0.000 0.202 321 D C 1.949 178.249 176.300 -0.000 0.000 0.974 321 D CA 0.992 54.990 54.000 -0.003 0.000 0.841 321 D CB 0.045 40.843 40.800 -0.004 0.000 0.953 321 D HN 0.239 nan 8.370 nan 0.000 0.478 322 M N -0.554 119.051 119.600 0.009 0.000 2.077 322 M HA -0.101 4.379 4.480 -0.000 0.000 0.261 322 M C 2.338 178.619 176.300 -0.033 0.000 1.070 322 M CA 0.978 56.286 55.300 0.012 0.000 1.125 322 M CB -0.311 32.328 32.600 0.066 0.000 1.339 322 M HN 0.055 nan 8.290 nan 0.000 0.409 323 L N -0.189 120.968 121.223 -0.111 0.000 2.081 323 L HA -0.242 4.098 4.340 -0.000 0.000 0.212 323 L C 2.354 179.164 176.870 -0.099 0.000 1.080 323 L CA 1.207 55.898 54.840 -0.247 0.000 0.754 323 L CB -0.728 40.881 42.059 -0.750 0.000 0.893 323 L HN 0.306 nan 8.230 nan 0.000 0.433 324 E N 0.542 120.724 120.200 -0.031 0.000 2.153 324 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 324 E C 0.623 177.251 176.600 0.046 0.000 0.988 324 E CA 0.843 57.284 56.400 0.067 0.000 0.811 324 E CB 0.107 29.838 29.700 0.052 0.000 0.746 324 E HN 0.386 nan 8.360 nan 0.000 0.466 325 N N 0.871 119.583 118.700 0.020 0.000 3.025 325 N HA 0.066 4.806 4.740 -0.000 0.000 0.315 325 N C -0.736 174.781 175.510 0.012 0.000 1.511 325 N CA 0.665 53.724 53.050 0.015 0.000 1.097 325 N CB 0.430 38.920 38.487 0.006 0.000 1.395 325 N HN 0.217 nan 8.380 nan 0.000 0.511 326 Q N -0.392 119.421 119.800 0.022 0.000 2.348 326 Q HA -0.208 4.132 4.340 -0.000 0.000 0.370 326 Q C 1.016 177.021 176.000 0.008 0.000 1.260 326 Q CA 1.058 56.873 55.803 0.019 0.000 1.207 326 Q CB -2.688 26.062 28.738 0.021 0.000 1.397 326 Q HN 0.743 nan 8.270 nan 0.000 0.315 327 C N -1.256 118.044 119.300 0.001 0.000 2.641 327 C HA 0.807 5.267 4.460 -0.000 0.000 0.318 327 C C 0.851 175.840 174.990 -0.001 0.000 1.490 327 C CA -0.163 58.856 59.018 0.001 0.000 2.260 327 C CB 0.516 28.259 27.740 0.004 0.000 2.103 327 C HN 1.282 nan 8.230 nan 0.000 0.641 328 D N 0.807 121.207 120.400 -0.000 0.000 2.264 328 D HA 0.410 5.050 4.640 -0.000 0.000 0.250 328 D C 0.221 176.515 176.300 -0.009 0.000 1.113 328 D CA -0.169 53.830 54.000 -0.003 0.000 0.871 328 D CB -0.090 40.709 40.800 -0.000 0.000 1.167 328 D HN 0.820 nan 8.370 nan 0.000 0.447 329 N N 1.021 119.712 118.700 -0.014 0.000 2.862 329 N HA -0.166 4.574 4.740 -0.000 0.000 0.246 329 N C 1.173 176.662 175.510 -0.034 0.000 1.111 329 N CA 0.829 53.864 53.050 -0.024 0.000 0.688 329 N CB -1.082 37.387 38.487 -0.029 0.000 1.018 329 N HN 0.790 nan 8.380 nan 0.000 0.556 330 K N 0.914 121.299 120.400 -0.025 0.000 2.052 330 K HA -0.301 4.019 4.320 -0.000 0.000 0.215 330 K C 2.079 178.654 176.600 -0.042 0.000 1.053 330 K CA 2.684 58.952 56.287 -0.031 0.000 0.934 330 K CB 0.016 32.514 32.500 -0.004 0.000 0.717 330 K HN 0.545 nan 8.250 nan 0.000 0.450 331 E N 0.888 121.071 120.200 -0.029 0.000 2.153 331 E HA -0.233 4.117 4.350 -0.000 0.000 0.194 331 E C 1.557 178.123 176.600 -0.057 0.000 0.988 331 E CA 1.840 58.221 56.400 -0.032 0.000 0.811 331 E CB -0.759 28.929 29.700 -0.021 0.000 0.746 331 E HN 0.634 nan 8.360 nan 0.000 0.466 332 D N -0.700 119.661 120.400 -0.065 0.000 2.194 332 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 332 D C 1.792 178.004 176.300 -0.146 0.000 0.964 332 D CA 0.728 54.675 54.000 -0.088 0.000 0.846 332 D CB 0.026 40.783 40.800 -0.072 0.000 0.962 332 D HN 0.326 nan 8.370 nan 0.000 0.490 333 I N 0.631 121.110 120.570 -0.153 0.000 2.163 333 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 333 I C 2.372 178.329 176.117 -0.267 0.000 1.081 333 I CA 0.622 61.775 61.300 -0.244 0.000 1.353 333 I CB -1.203 36.711 38.000 -0.142 0.000 1.054 333 I HN 0.216 nan 8.210 nan 0.000 0.407 334 L N 1.756 122.881 121.223 -0.165 0.000 2.089 334 L HA -0.251 4.089 4.340 -0.000 0.000 0.213 334 L C 2.078 178.874 176.870 -0.125 0.000 1.079 334 L CA 1.951 56.717 54.840 -0.124 0.000 0.758 334 L CB -0.932 41.091 42.059 -0.060 0.000 0.891 334 L HN 0.282 nan 8.230 nan 0.000 0.433 335 N N -0.388 118.231 118.700 -0.135 0.000 2.216 335 N HA -0.141 4.599 4.740 -0.000 0.000 0.183 335 N C 1.759 177.170 175.510 -0.165 0.000 1.017 335 N CA 1.138 54.116 53.050 -0.121 0.000 0.861 335 N CB -0.152 38.276 38.487 -0.098 0.000 0.986 335 N HN 0.493 nan 8.380 nan 0.000 0.428 336 K N 1.016 121.247 120.400 -0.283 0.000 2.097 336 K HA 0.008 4.328 4.320 -0.000 0.000 0.206 336 K C 2.048 178.478 176.600 -0.284 0.000 1.049 336 K CA 0.950 57.010 56.287 -0.377 0.000 0.933 336 K CB -0.026 32.000 32.500 -0.790 0.000 0.717 336 K HN 0.093 nan 8.250 nan 0.000 0.442 337 A N 1.737 124.399 122.820 -0.264 0.000 1.835 337 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 337 A C 2.148 179.712 177.584 -0.033 0.000 1.199 337 A CA 1.268 53.285 52.037 -0.033 0.000 0.615 337 A CB -0.883 18.109 19.000 -0.014 0.000 0.838 337 A HN 0.159 nan 8.150 nan 0.000 0.444 338 L N -0.563 120.629 121.223 -0.053 0.000 2.051 338 L HA -0.271 4.069 4.340 -0.000 0.000 0.214 338 L C 3.152 179.994 176.870 -0.047 0.000 1.076 338 L CA 2.064 56.880 54.840 -0.039 0.000 0.758 338 L CB -1.159 40.876 42.059 -0.038 0.000 0.890 338 L HN 0.661 nan 8.230 nan 0.000 0.433 339 E N 0.652 120.815 120.200 -0.062 0.000 2.085 339 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 339 E C 2.046 178.609 176.600 -0.062 0.000 0.994 339 E CA 1.831 58.196 56.400 -0.058 0.000 0.801 339 E CB -0.893 28.767 29.700 -0.065 0.000 0.743 339 E HN 0.540 nan 8.360 nan 0.000 0.453 340 L N -0.378 120.808 121.223 -0.062 0.000 2.044 340 L HA -0.140 4.200 4.340 -0.000 0.000 0.205 340 L C 2.927 179.690 176.870 -0.179 0.000 1.075 340 L CA 1.198 55.980 54.840 -0.097 0.000 0.747 340 L CB -0.452 41.577 42.059 -0.050 0.000 0.903 340 L HN 0.465 nan 8.230 nan 0.000 0.435 341 C N -0.013 119.201 119.300 -0.144 0.000 2.398 341 C HA -0.217 4.243 4.460 -0.000 0.000 0.276 341 C C 2.800 177.724 174.990 -0.110 0.000 1.222 341 C CA 1.235 60.163 59.018 -0.150 0.000 1.746 341 C CB -0.673 27.071 27.740 0.007 0.000 2.039 341 C HN 0.512 nan 8.230 nan 0.000 0.470 342 E N 0.784 120.949 120.200 -0.057 0.000 2.110 342 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 342 E C 1.809 178.373 176.600 -0.061 0.000 0.988 342 E CA 1.135 57.517 56.400 -0.030 0.000 0.804 342 E CB -0.397 29.291 29.700 -0.021 0.000 0.745 342 E HN 0.634 nan 8.360 nan 0.000 0.458 343 I N -0.075 120.435 120.570 -0.101 0.000 2.286 343 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 343 I C 2.188 178.216 176.117 -0.149 0.000 1.115 343 I CA 0.724 61.960 61.300 -0.108 0.000 1.392 343 I CB -0.255 37.676 38.000 -0.115 0.000 1.065 343 I HN 0.141 nan 8.210 nan 0.000 0.418 344 L N 0.564 121.628 121.223 -0.265 0.000 1.976 344 L HA -0.198 4.142 4.340 -0.000 0.000 0.209 344 L C 2.932 179.731 176.870 -0.118 0.000 1.071 344 L CA 1.554 56.164 54.840 -0.383 0.000 0.746 344 L CB -0.757 40.657 42.059 -1.075 0.000 0.890 344 L HN 0.220 nan 8.230 nan 0.000 0.432 345 A N -0.042 122.779 122.820 0.003 0.000 1.892 345 A HA -0.247 4.072 4.320 -0.000 0.000 0.218 345 A C 2.474 180.107 177.584 0.081 0.000 1.188 345 A CA 2.404 54.536 52.037 0.159 0.000 0.631 345 A CB -0.566 18.538 19.000 0.173 0.000 0.822 345 A HN 0.275 nan 8.150 nan 0.000 0.447 346 K N -0.844 119.572 120.400 0.027 0.000 2.167 346 K HA -0.015 4.305 4.320 -0.000 0.000 0.203 346 K C 1.656 178.257 176.600 0.001 0.000 1.052 346 K CA 1.612 57.907 56.287 0.014 0.000 0.956 346 K CB -0.279 32.221 32.500 -0.001 0.000 0.735 346 K HN 0.990 nan 8.250 nan 0.000 0.451 347 E N -2.178 118.012 120.200 -0.017 0.000 2.661 347 E HA 0.181 4.531 4.350 -0.000 0.000 0.202 347 E C 1.632 178.210 176.600 -0.036 0.000 0.911 347 E CA -0.394 55.992 56.400 -0.023 0.000 1.581 347 E CB 0.119 29.801 29.700 -0.031 0.000 1.667 347 E HN -0.048 nan 8.360 nan 0.000 0.911 348 K N 0.720 121.082 120.400 -0.064 0.000 2.098 348 K HA 0.011 4.331 4.320 -0.000 0.000 0.203 348 K C 0.248 176.809 176.600 -0.064 0.000 1.051 348 K CA 1.249 57.483 56.287 -0.088 0.000 0.957 348 K CB 0.144 32.554 32.500 -0.149 0.000 0.738 348 K HN 0.037 nan 8.250 nan 0.000 0.447 349 D N 0.743 121.131 120.400 -0.021 0.000 2.861 349 D HA 0.037 4.677 4.640 -0.000 0.000 0.357 349 D C 0.787 177.197 176.300 0.183 0.000 1.250 349 D CA -0.037 54.020 54.000 0.096 0.000 0.802 349 D CB 0.386 41.319 40.800 0.221 0.000 1.141 349 D HN 0.095 nan 8.370 nan 0.000 0.489 350 T N -1.336 113.279 114.554 0.102 0.000 2.759 350 T HA -0.216 4.134 4.350 -0.000 0.000 0.269 350 T C 2.089 176.856 174.700 0.111 0.000 1.042 350 T CA 0.657 62.820 62.100 0.104 0.000 1.140 350 T CB -0.362 68.538 68.868 0.055 0.000 0.864 350 T HN 0.412 nan 8.240 nan 0.000 0.455 351 I N 0.379 121.002 120.570 0.089 0.000 2.657 351 I HA -0.069 4.101 4.170 -0.000 0.000 0.261 351 I C 2.216 178.373 176.117 0.066 0.000 1.212 351 I CA 1.106 62.445 61.300 0.064 0.000 1.453 351 I CB -0.036 37.992 38.000 0.045 0.000 1.092 351 I HN 0.147 nan 8.210 nan 0.000 0.452 352 R N 0.009 120.583 120.500 0.122 0.000 2.586 352 R HA 0.052 4.392 4.340 -0.000 0.000 0.336 352 R C 1.752 178.157 176.300 0.175 0.000 1.060 352 R CA -0.155 55.993 56.100 0.081 0.000 1.079 352 R CB 0.211 30.500 30.300 -0.020 0.000 1.317 352 R HN 0.214 nan 8.270 nan 0.000 0.568 353 K N 1.685 122.204 120.400 0.199 0.000 2.049 353 K HA -0.279 4.041 4.320 -0.000 0.000 0.219 353 K C 0.963 177.668 176.600 0.174 0.000 1.056 353 K CA 2.131 58.541 56.287 0.205 0.000 0.946 353 K CB 0.097 32.671 32.500 0.124 0.000 0.723 353 K HN 0.246 nan 8.250 nan 0.000 0.453 354 E N -0.947 119.320 120.200 0.112 0.000 2.150 354 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 354 E C 1.928 178.588 176.600 0.100 0.000 0.985 354 E CA 1.159 57.612 56.400 0.088 0.000 0.814 354 E CB -0.205 29.522 29.700 0.044 0.000 0.752 354 E HN 0.455 nan 8.360 nan 0.000 0.466 355 Y N -0.037 120.227 120.300 -0.059 0.000 2.163 355 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 355 Y C 1.654 177.529 175.900 -0.041 0.000 1.136 355 Y CA 1.498 59.518 58.100 -0.133 0.000 1.147 355 Y CB -0.507 37.716 38.460 -0.394 0.000 0.987 355 Y HN 0.040 nan 8.280 nan 0.000 0.509 356 W N 0.711 122.017 121.300 0.009 0.000 2.355 356 W HA -0.172 4.488 4.660 -0.000 0.000 0.309 356 W C 2.475 178.936 176.519 -0.097 0.000 1.206 356 W CA 0.903 58.191 57.345 -0.094 0.000 1.284 356 W CB -0.208 29.265 29.460 0.021 0.000 1.145 356 W HN -0.164 nan 8.180 nan 0.000 0.502 357 R N -0.214 120.404 120.500 0.196 0.000 2.105 357 R HA -0.228 4.111 4.340 -0.000 0.000 0.239 357 R C 1.944 178.285 176.300 0.068 0.000 1.135 357 R CA 1.772 57.940 56.100 0.114 0.000 0.967 357 R CB -1.614 28.748 30.300 0.104 0.000 0.861 357 R HN 0.422 nan 8.270 nan 0.000 0.442 358 Y N 1.339 121.587 120.300 -0.088 0.000 2.242 358 Y HA -0.147 4.403 4.550 -0.000 0.000 0.291 358 Y C 2.059 177.861 175.900 -0.162 0.000 1.137 358 Y CA 1.079 59.100 58.100 -0.130 0.000 1.181 358 Y CB -0.181 38.175 38.460 -0.173 0.000 0.989 358 Y HN -0.158 nan 8.280 nan 0.000 0.527 359 I N 0.711 121.028 120.570 -0.421 0.000 2.252 359 I HA -0.177 3.993 4.170 -0.000 0.000 0.245 359 I C 2.690 178.681 176.117 -0.210 0.000 1.102 359 I CA 1.471 62.510 61.300 -0.435 0.000 1.385 359 I CB -1.967 35.902 38.000 -0.219 0.000 1.064 359 I HN 0.427 nan 8.210 nan 0.000 0.414 360 G N 1.031 109.786 108.800 -0.076 0.000 2.514 360 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 360 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 360 G C 1.846 176.705 174.900 -0.068 0.000 1.198 360 G CA 0.525 45.604 45.100 -0.035 0.000 0.780 360 G HN 0.301 nan 8.290 nan 0.000 0.565 361 R N 0.367 120.818 120.500 -0.082 0.000 2.103 361 R HA -0.102 4.238 4.340 -0.000 0.000 0.242 361 R C 3.006 179.234 176.300 -0.120 0.000 1.142 361 R CA 1.597 57.651 56.100 -0.077 0.000 0.960 361 R CB -0.593 29.678 30.300 -0.048 0.000 0.858 361 R HN 0.352 nan 8.270 nan 0.000 0.439 362 S N 1.296 116.854 115.700 -0.237 0.000 2.359 362 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 362 S C 2.052 176.580 174.600 -0.120 0.000 1.035 362 S CA 1.152 59.203 58.200 -0.247 0.000 1.018 362 S CB -0.229 62.710 63.200 -0.435 0.000 0.876 362 S HN 0.218 nan 8.310 nan 0.000 0.448 363 L N 1.154 122.340 121.223 -0.062 0.000 2.005 363 L HA -0.160 4.180 4.340 -0.000 0.000 0.207 363 L C 3.050 179.974 176.870 0.090 0.000 1.072 363 L CA 1.224 56.111 54.840 0.079 0.000 0.744 363 L CB -0.969 41.131 42.059 0.067 0.000 0.895 363 L HN 0.256 nan 8.230 nan 0.000 0.433 364 Q N -0.110 119.702 119.800 0.019 0.000 2.077 364 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 364 Q C 2.453 178.447 176.000 -0.011 0.000 0.989 364 Q CA 1.855 57.664 55.803 0.011 0.000 0.853 364 Q CB -0.751 27.982 28.738 -0.009 0.000 0.907 364 Q HN 0.836 nan 8.270 nan 0.000 0.418 365 S N -0.817 114.857 115.700 -0.043 0.000 2.607 365 S HA 0.023 4.493 4.470 -0.000 0.000 0.224 365 S C 1.511 176.043 174.600 -0.113 0.000 0.969 365 S CA 1.190 59.352 58.200 -0.063 0.000 0.927 365 S CB 0.026 63.191 63.200 -0.059 0.000 0.772 365 S HN 0.309 nan 8.310 nan 0.000 0.533 366 K N 0.938 121.232 120.400 -0.176 0.000 2.391 366 K HA 0.225 4.545 4.320 -0.000 0.000 0.197 366 K C -0.455 175.766 176.600 -0.631 0.000 1.087 366 K CA 0.333 56.375 56.287 -0.409 0.000 1.012 366 K CB 0.232 32.419 32.500 -0.520 0.000 0.925 366 K HN 0.570 nan 8.250 nan 0.000 0.547 367 H N -0.844 118.210 119.070 -0.028 0.000 2.511 367 H HA 0.494 5.050 4.556 -0.000 0.000 0.228 367 H C -1.141 174.172 175.328 -0.024 0.000 1.424 367 H CA -0.477 55.557 56.048 -0.023 0.000 1.321 367 H CB 1.003 30.752 29.762 -0.021 0.000 1.720 367 H HN -0.081 nan 8.280 nan 0.000 0.512 368 S N 0.000 115.723 115.700 0.038 0.000 2.498 368 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 368 S CA 0.000 58.212 58.200 0.020 0.000 1.107 368 S CB 0.000 63.204 63.200 0.007 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517