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 1n4r_1_K 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 0.000 175.809 175.800 0.015 0.000 0.967 55 F CA 0.000 58.006 58.000 0.009 0.000 1.383 55 F CB 0.000 39.006 39.000 0.009 0.000 1.145 56 L N 2.359 123.732 121.223 0.250 0.000 2.385 56 L HA 0.416 4.756 4.340 0.001 0.000 0.285 56 L C 0.518 177.504 176.870 0.193 0.000 1.125 56 L CA 0.045 54.967 54.840 0.138 0.000 0.890 56 L CB -0.212 41.864 42.059 0.028 0.000 1.251 56 L HN 0.318 nan 8.230 nan 0.000 0.445 57 S N 3.505 119.295 115.700 0.151 0.000 2.558 57 S HA -0.009 4.462 4.470 0.001 0.000 0.291 57 S C 1.518 176.177 174.600 0.097 0.000 1.306 57 S CA -0.154 58.109 58.200 0.106 0.000 1.056 57 S CB 0.344 63.581 63.200 0.062 0.000 0.836 57 S HN 0.710 nan 8.310 nan 0.000 0.504 58 L N 3.172 124.352 121.223 -0.072 0.000 2.275 58 L HA -0.042 4.299 4.340 0.001 0.000 0.215 58 L C 1.196 177.842 176.870 -0.373 0.000 1.119 58 L CA 1.153 55.738 54.840 -0.425 0.000 0.790 58 L CB -0.184 41.677 42.059 -0.330 0.000 0.919 58 L HN 0.649 nan 8.230 nan 0.000 0.443 59 D N -1.828 118.488 120.400 -0.140 0.000 2.369 59 D HA 0.015 4.655 4.640 0.001 0.000 0.211 59 D C 0.784 177.076 176.300 -0.014 0.000 1.077 59 D CA 0.054 54.006 54.000 -0.079 0.000 0.842 59 D CB 0.377 41.150 40.800 -0.045 0.000 0.947 59 D HN -0.039 nan 8.370 nan 0.000 0.509 60 S N 1.359 117.078 115.700 0.032 0.000 2.560 60 S HA 0.035 4.506 4.470 0.001 0.000 0.284 60 S C -1.081 173.565 174.600 0.076 0.000 1.327 60 S CA -1.106 57.135 58.200 0.068 0.000 1.055 60 S CB 0.930 64.193 63.200 0.105 0.000 0.868 60 S HN 0.011 nan 8.310 nan 0.000 0.506 61 P HA -0.057 nan 4.420 nan 0.000 0.220 61 P C 0.814 178.143 177.300 0.048 0.000 1.148 61 P CA 1.233 64.358 63.100 0.041 0.000 0.803 61 P CB -0.379 31.335 31.700 0.023 0.000 0.782 62 T N -5.278 109.303 114.554 0.046 0.000 3.223 62 T HA 0.099 4.450 4.350 0.001 0.000 0.259 62 T C 0.379 175.093 174.700 0.023 0.000 1.015 62 T CA -0.819 61.293 62.100 0.019 0.000 0.908 62 T CB -1.268 67.591 68.868 -0.015 0.000 1.054 62 T HN -0.031 nan 8.240 nan 0.000 0.567 63 Y N 1.808 122.082 120.300 -0.042 0.000 2.683 63 Y HA 0.382 4.933 4.550 0.001 0.000 0.340 63 Y C -0.510 175.346 175.900 -0.072 0.000 1.245 63 Y CA -0.090 57.975 58.100 -0.059 0.000 1.485 63 Y CB 0.503 38.937 38.460 -0.042 0.000 1.328 63 Y HN 0.072 nan 8.280 nan 0.000 0.603 64 V N 7.313 126.644 119.914 -0.970 0.000 2.638 64 V HA 0.231 4.352 4.120 0.001 0.000 0.306 64 V C -0.292 175.277 176.094 -0.876 0.000 1.052 64 V CA -1.291 60.620 62.300 -0.647 0.000 0.885 64 V CB 1.663 33.236 31.823 -0.417 0.000 0.999 64 V HN 0.728 nan 8.190 nan 0.000 0.424 65 L N 3.196 124.205 121.223 -0.357 0.000 2.492 65 L HA 0.071 4.412 4.340 0.001 0.000 0.280 65 L C 1.114 177.779 176.870 -0.341 0.000 1.240 65 L CA 0.392 55.132 54.840 -0.167 0.000 0.831 65 L CB 0.162 42.232 42.059 0.019 0.000 1.100 65 L HN 0.703 nan 8.230 nan 0.000 0.505 66 Y N 0.824 120.865 120.300 -0.433 0.000 2.293 66 Y HA -0.194 4.356 4.550 0.001 0.000 0.291 66 Y C 2.506 177.998 175.900 -0.680 0.000 1.137 66 Y CA 1.308 58.933 58.100 -0.793 0.000 1.202 66 Y CB -0.178 37.430 38.460 -1.420 0.000 0.990 66 Y HN 0.561 nan 8.280 nan 0.000 0.537 67 R N 0.033 120.412 120.500 -0.203 0.000 2.193 67 R HA -0.117 4.224 4.340 0.001 0.000 0.229 67 R C 0.358 176.674 176.300 0.026 0.000 1.110 67 R CA 1.955 58.098 56.100 0.071 0.000 0.988 67 R CB -0.283 30.139 30.300 0.203 0.000 0.871 67 R HN 0.141 nan 8.270 nan 0.000 0.458 68 D N 0.500 120.867 120.400 -0.055 0.000 2.368 68 D HA 0.097 4.738 4.640 0.001 0.000 0.218 68 D C -0.300 175.953 176.300 -0.079 0.000 1.112 68 D CA 0.089 54.059 54.000 -0.049 0.000 0.834 68 D CB 0.332 41.096 40.800 -0.060 0.000 0.953 68 D HN 0.223 nan 8.370 nan 0.000 0.505 69 R N 0.330 120.777 120.500 -0.088 0.000 2.265 69 R HA 0.515 4.856 4.340 0.001 0.000 0.319 69 R C 1.010 177.336 176.300 0.044 0.000 1.006 69 R CA -0.347 55.721 56.100 -0.053 0.000 0.880 69 R CB 1.687 31.950 30.300 -0.063 0.000 1.077 69 R HN -0.121 nan 8.270 nan 0.000 0.454 70 A N 3.402 126.227 122.820 0.008 0.000 1.883 70 A HA -0.222 4.099 4.320 0.001 0.000 0.217 70 A C 1.469 179.058 177.584 0.008 0.000 1.186 70 A CA 1.537 53.580 52.037 0.010 0.000 0.624 70 A CB -0.236 18.753 19.000 -0.018 0.000 0.822 70 A HN 0.803 nan 8.150 nan 0.000 0.444 71 E N -1.406 118.778 120.200 -0.027 0.000 2.331 71 E HA -0.198 4.153 4.350 0.001 0.000 0.199 71 E C 0.974 177.420 176.600 -0.256 0.000 1.008 71 E CA 1.126 57.433 56.400 -0.155 0.000 0.843 71 E CB -0.350 29.209 29.700 -0.236 0.000 0.761 71 E HN 0.905 nan 8.360 nan 0.000 0.507 72 W N -0.231 121.067 121.300 -0.003 0.000 3.127 72 W HA 0.512 5.173 4.660 0.001 0.000 0.344 72 W C 1.869 178.453 176.519 0.108 0.000 1.151 72 W CA 0.009 57.390 57.345 0.061 0.000 1.765 72 W CB 0.172 29.634 29.460 0.003 0.000 1.085 72 W HN 0.065 nan 8.180 nan 0.000 0.596 73 A N 1.165 124.113 122.820 0.213 0.000 1.986 73 A HA -0.278 4.042 4.320 0.001 0.000 0.220 73 A C 1.837 179.510 177.584 0.150 0.000 1.171 73 A CA 2.253 54.389 52.037 0.165 0.000 0.640 73 A CB -0.717 18.335 19.000 0.087 0.000 0.811 73 A HN 0.432 nan 8.150 nan 0.000 0.451 74 D N -1.240 119.232 120.400 0.119 0.000 2.363 74 D HA 0.003 4.644 4.640 0.001 0.000 0.226 74 D C 0.354 176.725 176.300 0.120 0.000 1.020 74 D CA 0.196 54.248 54.000 0.087 0.000 0.892 74 D CB -0.096 40.725 40.800 0.035 0.000 0.900 74 D HN 0.278 nan 8.370 nan 0.000 0.531 75 I N 1.788 122.489 120.570 0.219 0.000 2.412 75 I HA 0.189 4.359 4.170 0.001 0.000 0.296 75 I C -0.236 175.969 176.117 0.148 0.000 0.987 75 I CA -0.675 60.759 61.300 0.223 0.000 1.180 75 I CB 1.706 39.959 38.000 0.422 0.000 1.340 75 I HN -0.202 nan 8.210 nan 0.000 0.455 76 D N 8.063 128.479 120.400 0.026 0.000 2.359 76 D HA 0.278 4.918 4.640 0.001 0.000 0.230 76 D C -2.067 174.112 176.300 -0.203 0.000 1.118 76 D CA -1.005 52.963 54.000 -0.053 0.000 0.844 76 D CB 1.324 42.105 40.800 -0.032 0.000 1.059 76 D HN 0.244 nan 8.370 nan 0.000 0.493 77 P HA -0.002 nan 4.420 nan 0.000 0.267 77 P C -0.367 176.759 177.300 -0.289 0.000 1.200 77 P CA -0.261 62.478 63.100 -0.602 0.000 0.772 77 P CB 0.995 32.225 31.700 -0.783 0.000 0.855 78 V N 5.012 124.777 119.914 -0.249 0.000 2.357 78 V HA 0.317 4.437 4.120 0.001 0.000 0.284 78 V C -1.673 174.362 176.094 -0.097 0.000 1.018 78 V CA -1.821 60.395 62.300 -0.141 0.000 0.841 78 V CB 1.312 33.060 31.823 -0.125 0.000 0.991 78 V HN 0.611 nan 8.190 nan 0.000 0.437 79 P HA 0.279 nan 4.420 nan 0.000 0.278 79 P C -1.273 176.022 177.300 -0.009 0.000 1.266 79 P CA -0.678 62.408 63.100 -0.024 0.000 0.807 79 P CB 1.334 33.026 31.700 -0.013 0.000 1.094 80 Q N 1.801 121.608 119.800 0.011 0.000 2.271 80 Q HA 0.336 4.676 4.340 0.001 0.000 0.258 80 Q C -0.972 175.040 176.000 0.021 0.000 0.936 80 Q CA -0.675 55.138 55.803 0.018 0.000 0.909 80 Q CB 0.631 29.386 28.738 0.028 0.000 1.253 80 Q HN 0.372 nan 8.270 nan 0.000 0.440 81 N N 2.925 121.635 118.700 0.015 0.000 2.410 81 N HA 0.189 4.929 4.740 0.001 0.000 0.287 81 N C -1.220 174.298 175.510 0.014 0.000 1.044 81 N CA -0.666 52.392 53.050 0.014 0.000 0.881 81 N CB 1.614 40.105 38.487 0.008 0.000 1.405 81 N HN 0.537 nan 8.380 nan 0.000 0.490 82 D N 1.170 121.579 120.400 0.014 0.000 2.336 82 D HA 0.217 4.857 4.640 0.001 0.000 0.228 82 D C 1.098 177.402 176.300 0.007 0.000 1.120 82 D CA 0.640 54.647 54.000 0.011 0.000 0.839 82 D CB -0.237 40.569 40.800 0.009 0.000 0.932 82 D HN 0.919 nan 8.370 nan 0.000 0.509 83 G N 2.352 111.156 108.800 0.006 0.000 2.796 83 G HA2 -0.244 3.717 3.960 0.001 0.000 0.226 83 G HA3 -0.244 3.717 3.960 0.001 0.000 0.226 83 G C -1.201 173.701 174.900 0.003 0.000 1.381 83 G CA -0.271 44.832 45.100 0.004 0.000 0.867 83 G HN 0.060 nan 8.290 nan 0.000 0.552 84 P HA -0.026 nan 4.420 nan 0.000 0.216 84 P C 0.768 178.068 177.300 -0.001 0.000 1.157 84 P CA 1.894 64.994 63.100 0.000 0.000 0.880 84 P CB -0.053 31.647 31.700 0.000 0.000 0.791 85 S N 1.513 117.212 115.700 -0.002 0.000 2.622 85 S HA 0.369 4.840 4.470 0.001 0.000 0.283 85 S C -2.300 172.297 174.600 -0.005 0.000 1.197 85 S CA -0.923 57.275 58.200 -0.004 0.000 1.146 85 S CB 1.299 64.497 63.200 -0.005 0.000 1.007 85 S HN 0.184 nan 8.310 nan 0.000 0.478 86 P HA 0.375 nan 4.420 nan 0.000 0.279 86 P C -0.867 176.424 177.300 -0.014 0.000 1.239 86 P CA -0.392 62.703 63.100 -0.009 0.000 0.789 86 P CB 0.928 32.622 31.700 -0.010 0.000 0.933 87 V N 3.082 122.989 119.914 -0.012 0.000 2.581 87 V HA 0.155 4.275 4.120 0.001 0.000 0.303 87 V C 0.870 176.952 176.094 -0.021 0.000 1.041 87 V CA -0.727 61.564 62.300 -0.015 0.000 0.907 87 V CB 1.414 33.232 31.823 -0.009 0.000 0.994 87 V HN 0.616 nan 8.190 nan 0.000 0.442 88 V N 1.200 121.097 119.914 -0.028 0.000 5.482 88 V HA -0.244 3.876 4.120 0.001 0.000 0.262 88 V C 0.169 176.231 176.094 -0.054 0.000 0.664 88 V CA 1.369 63.646 62.300 -0.038 0.000 0.609 88 V CB -2.032 29.774 31.823 -0.028 0.000 0.306 88 V HN 1.177 nan 8.190 nan 0.000 0.731 89 Q N 1.190 120.952 119.800 -0.063 0.000 2.288 89 Q HA 0.645 4.986 4.340 0.001 0.000 0.258 89 Q C -0.057 175.849 176.000 -0.156 0.000 0.957 89 Q CA -0.772 54.981 55.803 -0.084 0.000 0.919 89 Q CB 1.117 29.817 28.738 -0.063 0.000 1.185 89 Q HN 0.840 nan 8.270 nan 0.000 0.408 90 I N 5.474 125.899 120.570 -0.242 0.000 2.365 90 I HA 0.184 4.355 4.170 0.001 0.000 0.291 90 I C 0.032 175.750 176.117 -0.665 0.000 1.004 90 I CA -1.044 59.977 61.300 -0.465 0.000 1.311 90 I CB 0.835 38.468 38.000 -0.612 0.000 1.401 90 I HN 0.616 nan 8.210 nan 0.000 0.491 91 I N 4.607 124.853 120.570 -0.539 0.000 2.395 91 I HA 0.344 4.514 4.170 0.001 0.000 0.289 91 I C -1.007 174.754 176.117 -0.593 0.000 1.023 91 I CA 0.029 61.076 61.300 -0.422 0.000 1.350 91 I CB -0.002 37.868 38.000 -0.217 0.000 1.409 91 I HN 0.273 nan 8.210 nan 0.000 0.507 92 Y N 3.410 123.609 120.300 -0.170 0.000 2.409 92 Y HA 0.580 5.131 4.550 0.001 0.000 0.339 92 Y C 0.904 176.768 175.900 -0.061 0.000 1.033 92 Y CA -0.816 57.153 58.100 -0.218 0.000 1.094 92 Y CB 1.963 40.280 38.460 -0.239 0.000 1.210 92 Y HN 0.824 nan 8.280 nan 0.000 0.456 93 S N 0.805 116.606 115.700 0.168 0.000 2.600 93 S HA 0.061 4.531 4.470 0.001 0.000 0.265 93 S C 0.970 175.686 174.600 0.194 0.000 1.325 93 S CA -0.649 57.643 58.200 0.153 0.000 1.002 93 S CB 1.004 64.295 63.200 0.152 0.000 0.921 93 S HN 0.778 nan 8.310 nan 0.000 0.554 94 E N 1.068 121.354 120.200 0.142 0.000 2.070 94 E HA -0.200 4.150 4.350 0.001 0.000 0.197 94 E C 1.888 178.590 176.600 0.170 0.000 1.004 94 E CA 1.463 57.947 56.400 0.141 0.000 0.805 94 E CB -0.314 29.452 29.700 0.110 0.000 0.744 94 E HN 0.769 nan 8.360 nan 0.000 0.451 95 K N -0.340 120.158 120.400 0.163 0.000 2.026 95 K HA -0.145 4.176 4.320 0.001 0.000 0.208 95 K C 2.209 178.911 176.600 0.171 0.000 1.048 95 K CA 1.049 57.425 56.287 0.150 0.000 0.929 95 K CB -0.275 32.255 32.500 0.052 0.000 0.713 95 K HN 0.026 nan 8.250 nan 0.000 0.439 96 F N 1.450 121.441 119.950 0.068 0.000 2.075 96 F HA -0.217 4.311 4.527 0.001 0.000 0.297 96 F C 2.649 178.476 175.800 0.046 0.000 1.113 96 F CA 1.600 59.641 58.000 0.068 0.000 1.218 96 F CB -0.084 38.984 39.000 0.113 0.000 0.984 96 F HN -0.028 nan 8.300 nan 0.000 0.472 97 R N 0.314 121.037 120.500 0.372 0.000 2.127 97 R HA -0.230 4.111 4.340 0.001 0.000 0.238 97 R C 1.902 178.303 176.300 0.169 0.000 1.134 97 R CA 2.131 58.365 56.100 0.223 0.000 0.975 97 R CB -0.681 29.730 30.300 0.185 0.000 0.865 97 R HN 0.421 nan 8.270 nan 0.000 0.447 98 D N -0.547 119.954 120.400 0.169 0.000 2.084 98 D HA -0.140 4.501 4.640 0.001 0.000 0.194 98 D C 1.868 178.217 176.300 0.081 0.000 0.990 98 D CA 1.594 55.698 54.000 0.173 0.000 0.826 98 D CB 0.095 41.015 40.800 0.200 0.000 0.971 98 D HN 0.070 nan 8.370 nan 0.000 0.453 99 V N -0.207 119.678 119.914 -0.049 0.000 2.287 99 V HA -0.270 3.850 4.120 0.001 0.000 0.248 99 V C 2.042 177.891 176.094 -0.409 0.000 1.053 99 V CA 1.744 63.822 62.300 -0.370 0.000 1.027 99 V CB -0.805 30.764 31.823 -0.422 0.000 0.646 99 V HN 0.335 nan 8.190 nan 0.000 0.447 100 Y N 0.050 120.239 120.300 -0.185 0.000 2.373 100 Y HA -0.120 4.431 4.550 0.001 0.000 0.293 100 Y C 2.428 178.300 175.900 -0.046 0.000 1.129 100 Y CA 1.286 59.321 58.100 -0.109 0.000 1.226 100 Y CB -0.206 38.171 38.460 -0.137 0.000 1.000 100 Y HN 0.303 nan 8.280 nan 0.000 0.549 101 D N -1.275 119.150 120.400 0.041 0.000 2.178 101 D HA -0.177 4.464 4.640 0.001 0.000 0.202 101 D C 1.502 177.658 176.300 -0.240 0.000 0.974 101 D CA 1.370 55.331 54.000 -0.064 0.000 0.841 101 D CB -0.187 40.575 40.800 -0.063 0.000 0.953 101 D HN 0.371 nan 8.370 nan 0.000 0.478 102 Y N -0.644 119.515 120.300 -0.236 0.000 2.365 102 Y HA -0.031 4.520 4.550 0.001 0.000 0.293 102 Y C 1.986 177.702 175.900 -0.308 0.000 1.119 102 Y CA 0.162 58.064 58.100 -0.330 0.000 1.203 102 Y CB -0.302 37.762 38.460 -0.660 0.000 1.026 102 Y HN -0.102 nan 8.280 nan 0.000 0.549 103 F N 1.160 120.906 119.950 -0.340 0.000 2.102 103 F HA -0.204 4.324 4.527 0.001 0.000 0.298 103 F C 2.195 177.845 175.800 -0.250 0.000 1.105 103 F CA 1.581 59.373 58.000 -0.346 0.000 1.239 103 F CB -0.329 38.367 39.000 -0.506 0.000 0.991 103 F HN -0.171 nan 8.300 nan 0.000 0.474 104 R N 0.300 120.663 120.500 -0.229 0.000 2.091 104 R HA -0.165 4.176 4.340 0.001 0.000 0.238 104 R C 2.484 178.591 176.300 -0.323 0.000 1.136 104 R CA 1.327 57.261 56.100 -0.278 0.000 0.959 104 R CB -1.007 29.234 30.300 -0.098 0.000 0.856 104 R HN 0.420 nan 8.270 nan 0.000 0.437 105 A N 0.805 123.467 122.820 -0.263 0.000 1.865 105 A HA -0.143 4.177 4.320 0.001 0.000 0.217 105 A C 2.397 179.873 177.584 -0.180 0.000 1.191 105 A CA 1.696 53.613 52.037 -0.200 0.000 0.623 105 A CB -0.713 18.168 19.000 -0.198 0.000 0.826 105 A HN 0.128 nan 8.150 nan 0.000 0.444 106 V N 0.029 119.831 119.914 -0.187 0.000 2.407 106 V HA -0.242 3.878 4.120 0.001 0.000 0.248 106 V C 2.517 178.372 176.094 -0.399 0.000 1.055 106 V CA 1.776 63.988 62.300 -0.147 0.000 1.049 106 V CB -0.723 31.093 31.823 -0.011 0.000 0.662 106 V HN 0.550 nan 8.190 nan 0.000 0.455 107 L N -0.504 120.266 121.223 -0.756 0.000 2.005 107 L HA -0.243 4.097 4.340 0.001 0.000 0.207 107 L C 2.687 179.306 176.870 -0.418 0.000 1.072 107 L CA 2.029 56.338 54.840 -0.885 0.000 0.744 107 L CB -0.490 40.973 42.059 -0.994 0.000 0.895 107 L HN 0.390 nan 8.230 nan 0.000 0.433 108 Q N -0.151 119.466 119.800 -0.306 0.000 2.248 108 Q HA -0.221 4.120 4.340 0.001 0.000 0.208 108 Q C 1.722 177.660 176.000 -0.104 0.000 0.984 108 Q CA 1.488 57.192 55.803 -0.165 0.000 0.875 108 Q CB 0.165 28.821 28.738 -0.136 0.000 0.910 108 Q HN 0.419 nan 8.270 nan 0.000 0.433 109 R N -0.186 120.253 120.500 -0.102 0.000 2.362 109 R HA 0.024 4.365 4.340 0.001 0.000 0.227 109 R C -0.139 176.163 176.300 0.003 0.000 0.905 109 R CA 0.371 56.450 56.100 -0.036 0.000 1.067 109 R CB 0.408 30.698 30.300 -0.016 0.000 1.078 109 R HN 0.150 nan 8.270 nan 0.000 0.516 110 D N 2.836 123.230 120.400 -0.009 0.000 2.701 110 D HA -0.207 4.433 4.640 0.001 0.000 0.235 110 D C -0.410 176.003 176.300 0.188 0.000 1.155 110 D CA 0.820 54.894 54.000 0.123 0.000 0.649 110 D CB -0.831 40.034 40.800 0.109 0.000 1.050 110 D HN 0.406 nan 8.370 nan 0.000 0.425 111 E N 0.627 120.938 120.200 0.185 0.000 2.159 111 E HA -0.012 4.339 4.350 0.001 0.000 0.272 111 E C 0.203 176.939 176.600 0.227 0.000 1.138 111 E CA -0.370 56.133 56.400 0.172 0.000 0.915 111 E CB 0.382 30.165 29.700 0.139 0.000 1.028 111 E HN 0.067 nan 8.360 nan 0.000 0.423 112 R N 3.243 123.808 120.500 0.109 0.000 4.496 112 R HA 0.095 4.436 4.340 0.001 0.000 0.211 112 R C -0.144 176.161 176.300 0.009 0.000 1.738 112 R CA -0.103 56.012 56.100 0.024 0.000 1.528 112 R CB -0.704 29.584 30.300 -0.021 0.000 1.414 112 R HN 0.399 nan 8.270 nan 0.000 0.812 113 S N -1.355 114.378 115.700 0.055 0.000 2.718 113 S HA 0.326 4.796 4.470 0.001 0.000 0.300 113 S C 0.912 175.548 174.600 0.059 0.000 1.117 113 S CA -0.864 57.353 58.200 0.028 0.000 1.002 113 S CB 2.353 65.556 63.200 0.006 0.000 1.092 113 S HN 0.141 nan 8.310 nan 0.000 0.542 114 E N 1.006 121.225 120.200 0.031 0.000 2.152 114 E HA -0.118 4.232 4.350 0.001 0.000 0.192 114 E C 2.238 178.937 176.600 0.164 0.000 0.983 114 E CA 0.968 57.416 56.400 0.078 0.000 0.818 114 E CB -0.200 29.516 29.700 0.027 0.000 0.758 114 E HN 0.812 nan 8.360 nan 0.000 0.467 115 R N 0.208 120.766 120.500 0.097 0.000 2.115 115 R HA 0.057 4.398 4.340 0.001 0.000 0.230 115 R C 2.207 178.779 176.300 0.453 0.000 1.111 115 R CA 1.291 57.501 56.100 0.183 0.000 0.976 115 R CB -0.452 29.694 30.300 -0.257 0.000 0.870 115 R HN 0.002 nan 8.270 nan 0.000 0.445 116 A N 1.306 124.354 122.820 0.379 0.000 1.898 116 A HA -0.127 4.193 4.320 0.001 0.000 0.216 116 A C 1.997 179.797 177.584 0.360 0.000 1.181 116 A CA 1.036 53.355 52.037 0.471 0.000 0.620 116 A CB -0.706 18.561 19.000 0.445 0.000 0.819 116 A HN 0.438 nan 8.150 nan 0.000 0.442 117 F N 1.014 121.033 119.950 0.114 0.000 2.095 117 F HA -0.183 4.345 4.527 0.001 0.000 0.298 117 F C 2.116 177.921 175.800 0.008 0.000 1.104 117 F CA 2.186 60.194 58.000 0.013 0.000 1.232 117 F CB -0.195 38.775 39.000 -0.051 0.000 0.987 117 F HN 0.141 nan 8.300 nan 0.000 0.475 118 K N -0.298 120.120 120.400 0.031 0.000 2.148 118 K HA -0.153 4.168 4.320 0.001 0.000 0.204 118 K C 1.947 178.526 176.600 -0.034 0.000 1.050 118 K CA 1.300 57.543 56.287 -0.072 0.000 0.942 118 K CB -0.532 32.036 32.500 0.113 0.000 0.724 118 K HN 0.283 nan 8.250 nan 0.000 0.446 119 L N 1.642 122.926 121.223 0.102 0.000 2.083 119 L HA -0.163 4.178 4.340 0.001 0.000 0.209 119 L C 2.313 179.079 176.870 -0.172 0.000 1.083 119 L CA 2.081 56.917 54.840 -0.007 0.000 0.752 119 L CB -0.960 41.100 42.059 0.002 0.000 0.899 119 L HN 0.280 nan 8.230 nan 0.000 0.433 120 T N -2.874 111.586 114.554 -0.157 0.000 2.833 120 T HA -0.253 4.097 4.350 0.001 0.000 0.269 120 T C 2.086 176.528 174.700 -0.429 0.000 1.054 120 T CA 1.253 63.180 62.100 -0.289 0.000 1.135 120 T CB -0.607 68.132 68.868 -0.215 0.000 0.869 120 T HN 0.467 nan 8.240 nan 0.000 0.466 121 R N 1.236 121.481 120.500 -0.425 0.000 2.105 121 R HA -0.146 4.194 4.340 0.001 0.000 0.239 121 R C 1.630 177.779 176.300 -0.251 0.000 1.135 121 R CA 1.993 57.876 56.100 -0.362 0.000 0.967 121 R CB -0.424 29.650 30.300 -0.377 0.000 0.861 121 R HN 0.362 nan 8.270 nan 0.000 0.442 122 D N 0.192 120.448 120.400 -0.241 0.000 2.123 122 D HA -0.048 4.592 4.640 0.001 0.000 0.200 122 D C 1.747 177.826 176.300 -0.369 0.000 0.976 122 D CA 1.403 55.269 54.000 -0.223 0.000 0.831 122 D CB -0.238 40.484 40.800 -0.130 0.000 0.974 122 D HN 0.362 nan 8.370 nan 0.000 0.469 123 A N 0.721 123.218 122.820 -0.537 0.000 1.933 123 A HA -0.127 4.194 4.320 0.001 0.000 0.218 123 A C 2.324 179.643 177.584 -0.442 0.000 1.175 123 A CA 0.868 52.451 52.037 -0.757 0.000 0.628 123 A CB -0.690 17.618 19.000 -1.154 0.000 0.814 123 A HN 0.197 nan 8.150 nan 0.000 0.444 124 I N -0.788 119.516 120.570 -0.442 0.000 2.315 124 I HA -0.214 3.956 4.170 0.001 0.000 0.248 124 I C 2.535 178.549 176.117 -0.173 0.000 1.117 124 I CA 1.584 62.662 61.300 -0.370 0.000 1.404 124 I CB -0.255 37.410 38.000 -0.560 0.000 1.071 124 I HN 0.538 nan 8.210 nan 0.000 0.419 125 E N 1.358 121.459 120.200 -0.165 0.000 2.106 125 E HA -0.196 4.154 4.350 0.001 0.000 0.192 125 E C 2.337 178.885 176.600 -0.087 0.000 0.984 125 E CA 0.992 57.334 56.400 -0.095 0.000 0.806 125 E CB 0.075 29.720 29.700 -0.093 0.000 0.750 125 E HN 0.470 nan 8.360 nan 0.000 0.458 126 L N -0.004 121.113 121.223 -0.175 0.000 2.156 126 L HA -0.041 4.299 4.340 0.001 0.000 0.208 126 L C 0.792 177.683 176.870 0.035 0.000 1.095 126 L CA 0.566 55.281 54.840 -0.208 0.000 0.770 126 L CB -0.003 41.586 42.059 -0.784 0.000 0.914 126 L HN 0.113 nan 8.230 nan 0.000 0.439 127 N N -0.880 117.837 118.700 0.028 0.000 2.932 127 N HA 0.201 4.941 4.740 0.001 0.000 0.242 127 N C -0.025 175.540 175.510 0.092 0.000 1.351 127 N CA 0.163 53.283 53.050 0.116 0.000 0.785 127 N CB 1.088 39.673 38.487 0.164 0.000 1.501 127 N HN 0.008 nan 8.380 nan 0.000 0.584 128 A N 1.923 124.827 122.820 0.140 0.000 2.239 128 A HA 0.324 4.645 4.320 0.001 0.000 0.209 128 A C 1.577 179.407 177.584 0.411 0.000 1.171 128 A CA 1.089 53.306 52.037 0.299 0.000 0.768 128 A CB -0.213 18.958 19.000 0.286 0.000 0.790 128 A HN 0.667 nan 8.150 nan 0.000 0.478 129 A N -0.378 122.597 122.820 0.259 0.000 2.308 129 A HA 0.127 4.448 4.320 0.001 0.000 0.217 129 A C 0.905 178.650 177.584 0.270 0.000 1.216 129 A CA -0.209 51.982 52.037 0.257 0.000 0.864 129 A CB -0.275 18.838 19.000 0.189 0.000 0.902 129 A HN 0.376 nan 8.150 nan 0.000 0.499 130 N N 1.055 119.882 118.700 0.212 0.000 2.448 130 N HA 0.070 4.810 4.740 0.001 0.000 0.250 130 N C 0.792 176.419 175.510 0.196 0.000 1.136 130 N CA -0.229 52.868 53.050 0.079 0.000 0.953 130 N CB 0.130 38.592 38.487 -0.041 0.000 1.251 130 N HN 0.530 nan 8.380 nan 0.000 0.502 131 Y N 1.990 122.459 120.300 0.283 0.000 2.256 131 Y HA -0.118 4.432 4.550 0.001 0.000 0.288 131 Y C 1.775 177.894 175.900 0.365 0.000 1.155 131 Y CA 1.052 59.354 58.100 0.338 0.000 1.203 131 Y CB -0.913 37.669 38.460 0.204 0.000 0.980 131 Y HN 0.213 nan 8.280 nan 0.000 0.530 132 T N 0.535 115.003 114.554 -0.144 0.000 2.821 132 T HA -0.142 4.208 4.350 0.001 0.000 0.267 132 T C 2.055 176.958 174.700 0.338 0.000 1.046 132 T CA 1.644 63.828 62.100 0.140 0.000 1.139 132 T CB -0.651 68.212 68.868 -0.007 0.000 0.871 132 T HN 0.295 nan 8.240 nan 0.000 0.454 133 V N -0.090 119.912 119.914 0.146 0.000 2.287 133 V HA -0.190 3.931 4.120 0.001 0.000 0.248 133 V C 2.082 178.228 176.094 0.086 0.000 1.053 133 V CA 1.506 63.806 62.300 0.001 0.000 1.027 133 V CB -0.731 30.789 31.823 -0.504 0.000 0.646 133 V HN 0.608 nan 8.190 nan 0.000 0.447 134 W N -0.579 120.815 121.300 0.156 0.000 2.363 134 W HA -0.176 4.485 4.660 0.001 0.000 0.296 134 W C 2.653 179.346 176.519 0.291 0.000 1.212 134 W CA 1.657 59.084 57.345 0.136 0.000 1.260 134 W CB -0.513 29.012 29.460 0.108 0.000 1.131 134 W HN 0.389 nan 8.180 nan 0.000 0.530 135 H N -0.963 118.412 119.070 0.509 0.000 2.293 135 H HA -0.248 4.309 4.556 0.001 0.000 0.300 135 H C 1.963 177.547 175.328 0.426 0.000 1.082 135 H CA 2.088 58.406 56.048 0.450 0.000 1.308 135 H CB -0.994 29.019 29.762 0.420 0.000 1.375 135 H HN 0.089 nan 8.280 nan 0.000 0.495 136 F N 1.476 121.487 119.950 0.103 0.000 2.126 136 F HA -0.143 4.385 4.527 0.001 0.000 0.299 136 F C 2.827 178.691 175.800 0.106 0.000 1.096 136 F CA 1.946 59.962 58.000 0.027 0.000 1.255 136 F CB -0.483 38.617 39.000 0.168 0.000 0.997 136 F HN 0.146 nan 8.300 nan 0.000 0.479 137 R N 0.177 120.778 120.500 0.168 0.000 2.105 137 R HA -0.161 4.179 4.340 0.001 0.000 0.239 137 R C 2.437 178.875 176.300 0.229 0.000 1.135 137 R CA 1.560 57.738 56.100 0.131 0.000 0.967 137 R CB -0.224 30.125 30.300 0.082 0.000 0.861 137 R HN 0.255 nan 8.270 nan 0.000 0.442 138 R N -0.310 120.372 120.500 0.304 0.000 2.075 138 R HA -0.064 4.277 4.340 0.001 0.000 0.232 138 R C 2.290 178.744 176.300 0.256 0.000 1.126 138 R CA 1.390 57.734 56.100 0.405 0.000 0.963 138 R CB -0.233 30.328 30.300 0.435 0.000 0.858 138 R HN 0.101 nan 8.270 nan 0.000 0.435 139 V N 1.748 121.668 119.914 0.011 0.000 2.287 139 V HA -0.268 3.852 4.120 0.001 0.000 0.248 139 V C 2.325 178.334 176.094 -0.142 0.000 1.053 139 V CA 1.774 64.017 62.300 -0.096 0.000 1.027 139 V CB -0.417 31.266 31.823 -0.233 0.000 0.646 139 V HN 0.301 nan 8.190 nan 0.000 0.447 140 L N -0.972 120.104 121.223 -0.245 0.000 2.056 140 L HA -0.174 4.167 4.340 0.001 0.000 0.207 140 L C 2.428 179.204 176.870 -0.158 0.000 1.078 140 L CA 1.348 56.057 54.840 -0.219 0.000 0.749 140 L CB -0.577 41.375 42.059 -0.177 0.000 0.901 140 L HN 0.300 nan 8.230 nan 0.000 0.433 141 L N -0.669 120.544 121.223 -0.018 0.000 2.081 141 L HA -0.239 4.101 4.340 0.001 0.000 0.212 141 L C 2.948 179.750 176.870 -0.112 0.000 1.080 141 L CA 1.014 55.836 54.840 -0.029 0.000 0.754 141 L CB -0.478 41.750 42.059 0.282 0.000 0.893 141 L HN 0.277 nan 8.230 nan 0.000 0.433 142 R N -0.081 120.350 120.500 -0.114 0.000 2.055 142 R HA -0.048 4.293 4.340 0.001 0.000 0.228 142 R C 2.468 178.662 176.300 -0.177 0.000 1.143 142 R CA 1.585 57.553 56.100 -0.220 0.000 0.945 142 R CB -0.809 29.353 30.300 -0.230 0.000 0.841 142 R HN 0.194 nan 8.270 nan 0.000 0.429 143 S N 1.394 117.007 115.700 -0.146 0.000 2.369 143 S HA -0.139 4.332 4.470 0.001 0.000 0.225 143 S C 1.816 176.329 174.600 -0.144 0.000 1.043 143 S CA 1.600 59.722 58.200 -0.129 0.000 1.074 143 S CB -0.342 62.787 63.200 -0.118 0.000 0.962 143 S HN 0.319 nan 8.310 nan 0.000 0.433 144 L N 0.938 122.049 121.223 -0.187 0.000 2.610 144 L HA 0.123 4.464 4.340 0.001 0.000 0.232 144 L C 0.426 177.174 176.870 -0.203 0.000 1.149 144 L CA 0.166 54.883 54.840 -0.205 0.000 0.872 144 L CB -0.771 41.112 42.059 -0.294 0.000 0.992 144 L HN 0.339 nan 8.230 nan 0.000 0.447 145 Q N 1.134 120.820 119.800 -0.189 0.000 2.431 145 Q HA -0.169 4.171 4.340 0.001 0.000 0.344 145 Q C -0.313 175.586 176.000 -0.169 0.000 1.384 145 Q CA 0.554 56.256 55.803 -0.168 0.000 0.984 145 Q CB -0.607 28.051 28.738 -0.133 0.000 1.204 145 Q HN 0.344 nan 8.270 nan 0.000 0.392 146 K N 0.779 121.053 120.400 -0.211 0.000 2.219 146 K HA 0.086 4.406 4.320 0.001 0.000 0.258 146 K C 0.098 176.638 176.600 -0.101 0.000 1.008 146 K CA -0.456 55.703 56.287 -0.214 0.000 0.928 146 K CB 0.416 32.700 32.500 -0.360 0.000 0.983 146 K HN 0.148 nan 8.250 nan 0.000 0.484 147 D N 2.259 122.615 120.400 -0.072 0.000 2.349 147 D HA -0.015 4.625 4.640 0.001 0.000 0.266 147 D C 0.986 177.299 176.300 0.023 0.000 1.293 147 D CA 0.142 54.128 54.000 -0.023 0.000 0.926 147 D CB 0.291 41.080 40.800 -0.019 0.000 1.090 147 D HN 0.358 nan 8.370 nan 0.000 0.502 148 L N 2.850 124.102 121.223 0.048 0.000 2.201 148 L HA -0.152 4.189 4.340 0.001 0.000 0.212 148 L C 2.181 179.096 176.870 0.074 0.000 1.105 148 L CA 0.605 55.505 54.840 0.101 0.000 0.775 148 L CB -0.243 41.906 42.059 0.150 0.000 0.913 148 L HN 0.434 nan 8.230 nan 0.000 0.440 149 Q N -0.096 119.730 119.800 0.044 0.000 2.226 149 Q HA -0.225 4.115 4.340 0.001 0.000 0.204 149 Q C 2.002 178.021 176.000 0.031 0.000 0.975 149 Q CA 1.286 57.105 55.803 0.027 0.000 0.866 149 Q CB -0.037 28.709 28.738 0.014 0.000 0.915 149 Q HN 0.435 nan 8.270 nan 0.000 0.440 150 E N 1.111 121.337 120.200 0.043 0.000 2.072 150 E HA -0.170 4.181 4.350 0.001 0.000 0.190 150 E C 1.716 178.377 176.600 0.101 0.000 0.982 150 E CA 1.222 57.655 56.400 0.054 0.000 0.803 150 E CB -0.024 29.699 29.700 0.040 0.000 0.755 150 E HN 0.185 nan 8.360 nan 0.000 0.453 151 E N -0.474 119.805 120.200 0.132 0.000 2.153 151 E HA -0.144 4.206 4.350 0.001 0.000 0.194 151 E C 1.788 178.498 176.600 0.183 0.000 0.988 151 E CA 1.242 57.777 56.400 0.225 0.000 0.811 151 E CB -0.155 29.697 29.700 0.252 0.000 0.746 151 E HN 0.249 nan 8.360 nan 0.000 0.466 152 M N 0.588 120.229 119.600 0.068 0.000 2.159 152 M HA -0.124 4.356 4.480 0.001 0.000 0.263 152 M C 1.542 177.809 176.300 -0.054 0.000 1.063 152 M CA 1.195 56.475 55.300 -0.033 0.000 1.110 152 M CB -0.995 31.569 32.600 -0.060 0.000 1.374 152 M HN 0.165 nan 8.290 nan 0.000 0.411 153 N N -0.330 118.376 118.700 0.010 0.000 2.142 153 N HA -0.182 4.558 4.740 0.001 0.000 0.186 153 N C 1.679 177.216 175.510 0.045 0.000 1.023 153 N CA 1.097 54.150 53.050 0.005 0.000 0.852 153 N CB -0.764 37.743 38.487 0.034 0.000 0.998 153 N HN 0.370 nan 8.380 nan 0.000 0.424 154 Y N 1.630 121.919 120.300 -0.018 0.000 2.070 154 Y HA -0.158 4.392 4.550 0.001 0.000 0.280 154 Y C 2.316 178.211 175.900 -0.009 0.000 1.148 154 Y CA 1.189 59.291 58.100 0.005 0.000 1.125 154 Y CB -0.748 37.744 38.460 0.054 0.000 0.975 154 Y HN -0.067 nan 8.280 nan 0.000 0.492 155 I N 0.413 120.930 120.570 -0.087 0.000 2.361 155 I HA -0.278 3.893 4.170 0.001 0.000 0.251 155 I C 2.227 178.119 176.117 -0.374 0.000 1.133 155 I CA 1.210 62.355 61.300 -0.259 0.000 1.413 155 I CB -0.616 37.319 38.000 -0.108 0.000 1.073 155 I HN 0.391 nan 8.210 nan 0.000 0.424 156 I N 0.018 120.376 120.570 -0.354 0.000 2.286 156 I HA -0.287 3.884 4.170 0.001 0.000 0.248 156 I C 2.484 178.486 176.117 -0.193 0.000 1.115 156 I CA 1.295 62.335 61.300 -0.434 0.000 1.392 156 I CB -0.653 37.120 38.000 -0.378 0.000 1.065 156 I HN 0.280 nan 8.210 nan 0.000 0.418 157 A N 1.132 123.853 122.820 -0.165 0.000 1.872 157 A HA -0.116 4.205 4.320 0.001 0.000 0.214 157 A C 2.211 179.700 177.584 -0.157 0.000 1.187 157 A CA 0.935 52.904 52.037 -0.112 0.000 0.614 157 A CB -0.451 18.501 19.000 -0.080 0.000 0.826 157 A HN 0.234 nan 8.150 nan 0.000 0.442 158 I N 0.308 120.716 120.570 -0.271 0.000 2.163 158 I HA -0.261 3.909 4.170 0.001 0.000 0.243 158 I C 2.423 178.406 176.117 -0.223 0.000 1.085 158 I CA 1.527 62.671 61.300 -0.260 0.000 1.347 158 I CB -1.164 36.630 38.000 -0.343 0.000 1.044 158 I HN 0.309 nan 8.210 nan 0.000 0.408 159 I N 0.567 120.961 120.570 -0.293 0.000 2.286 159 I HA -0.270 3.901 4.170 0.001 0.000 0.248 159 I C 2.389 178.403 176.117 -0.171 0.000 1.115 159 I CA 1.203 62.298 61.300 -0.342 0.000 1.392 159 I CB -0.347 37.334 38.000 -0.533 0.000 1.065 159 I HN 0.270 nan 8.210 nan 0.000 0.418 160 E N 0.631 120.784 120.200 -0.078 0.000 2.153 160 E HA -0.237 4.114 4.350 0.001 0.000 0.194 160 E C 1.844 178.419 176.600 -0.043 0.000 0.988 160 E CA 1.137 57.516 56.400 -0.036 0.000 0.811 160 E CB 0.028 29.728 29.700 0.001 0.000 0.746 160 E HN 0.524 nan 8.360 nan 0.000 0.466 161 E N -0.139 120.027 120.200 -0.056 0.000 2.385 161 E HA -0.015 4.335 4.350 0.001 0.000 0.194 161 E C 0.149 176.728 176.600 -0.034 0.000 1.013 161 E CA 0.368 56.745 56.400 -0.037 0.000 0.866 161 E CB 0.441 30.119 29.700 -0.037 0.000 0.832 161 E HN 0.150 nan 8.360 nan 0.000 0.500 162 Q N 0.227 119.991 119.800 -0.060 0.000 3.180 162 Q HA 0.113 4.454 4.340 0.001 0.000 0.317 162 Q C -2.214 173.745 176.000 -0.069 0.000 0.824 162 Q CA -1.039 54.735 55.803 -0.049 0.000 0.926 162 Q CB 1.262 29.973 28.738 -0.045 0.000 1.487 162 Q HN 0.076 nan 8.270 nan 0.000 0.389 163 P HA -0.129 nan 4.420 nan 0.000 0.234 163 P C 0.350 177.755 177.300 0.174 0.000 1.167 163 P CA 0.859 64.026 63.100 0.112 0.000 0.763 163 P CB 0.410 32.181 31.700 0.118 0.000 0.835 164 K N -0.440 119.961 120.400 0.002 0.000 2.399 164 K HA 0.132 4.452 4.320 0.001 0.000 0.204 164 K C 0.547 176.943 176.600 -0.340 0.000 1.023 164 K CA -0.302 55.904 56.287 -0.134 0.000 1.127 164 K CB -0.018 32.510 32.500 0.047 0.000 0.856 164 K HN 0.112 nan 8.250 nan 0.000 0.514 165 N N 0.700 119.257 118.700 -0.239 0.000 2.422 165 N HA 0.035 4.776 4.740 0.001 0.000 0.264 165 N C 0.517 175.938 175.510 -0.149 0.000 1.063 165 N CA 0.037 53.010 53.050 -0.128 0.000 0.959 165 N CB 0.563 39.017 38.487 -0.056 0.000 1.087 165 N HN -0.059 nan 8.380 nan 0.000 0.483 166 Y N 2.630 122.924 120.300 -0.011 0.000 2.181 166 Y HA -0.181 4.369 4.550 0.001 0.000 0.288 166 Y C 2.100 178.031 175.900 0.051 0.000 1.146 166 Y CA 1.403 59.553 58.100 0.084 0.000 1.164 166 Y CB 0.129 38.658 38.460 0.115 0.000 0.982 166 Y HN 0.577 nan 8.280 nan 0.000 0.515 167 Q N -0.292 119.586 119.800 0.131 0.000 2.124 167 Q HA -0.150 4.191 4.340 0.001 0.000 0.202 167 Q C 2.512 178.248 176.000 -0.439 0.000 0.977 167 Q CA 1.966 57.720 55.803 -0.082 0.000 0.850 167 Q CB -0.901 27.785 28.738 -0.086 0.000 0.901 167 Q HN 0.554 nan 8.270 nan 0.000 0.429 168 V N -3.476 116.137 119.914 -0.502 0.000 2.515 168 V HA -0.145 3.976 4.120 0.001 0.000 0.250 168 V C 1.560 177.351 176.094 -0.504 0.000 1.058 168 V CA 1.303 63.172 62.300 -0.719 0.000 1.064 168 V CB -0.955 30.497 31.823 -0.618 0.000 0.675 168 V HN 0.340 nan 8.190 nan 0.000 0.461 169 W N 0.189 121.328 121.300 -0.267 0.000 2.418 169 W HA 0.052 4.713 4.660 0.001 0.000 0.292 169 W C 2.666 179.090 176.519 -0.159 0.000 1.213 169 W CA 1.335 58.552 57.345 -0.213 0.000 1.283 169 W CB -0.447 28.938 29.460 -0.125 0.000 1.119 169 W HN 0.426 nan 8.180 nan 0.000 0.542 170 H N -1.364 117.729 119.070 0.039 0.000 2.357 170 H HA -0.222 4.334 4.556 0.001 0.000 0.301 170 H C 2.091 177.348 175.328 -0.118 0.000 1.082 170 H CA 2.494 58.526 56.048 -0.027 0.000 1.342 170 H CB -0.569 29.195 29.762 0.003 0.000 1.389 170 H HN 0.149 nan 8.280 nan 0.000 0.511 171 H N 0.344 119.168 119.070 -0.410 0.000 2.319 171 H HA -0.079 4.478 4.556 0.001 0.000 0.299 171 H C 2.617 177.688 175.328 -0.428 0.000 1.092 171 H CA 2.118 57.886 56.048 -0.467 0.000 1.302 171 H CB -0.128 29.294 29.762 -0.565 0.000 1.373 171 H HN 0.251 nan 8.280 nan 0.000 0.497 172 R N 0.244 120.532 120.500 -0.353 0.000 2.096 172 R HA -0.148 4.193 4.340 0.001 0.000 0.235 172 R C 2.540 178.686 176.300 -0.256 0.000 1.127 172 R CA 1.616 57.505 56.100 -0.351 0.000 0.968 172 R CB -0.167 29.885 30.300 -0.413 0.000 0.861 172 R HN 0.328 nan 8.270 nan 0.000 0.440 173 R N 0.023 120.380 120.500 -0.238 0.000 2.075 173 R HA -0.086 4.255 4.340 0.001 0.000 0.232 173 R C 2.040 178.085 176.300 -0.425 0.000 1.126 173 R CA 1.480 57.394 56.100 -0.311 0.000 0.963 173 R CB -0.119 29.878 30.300 -0.506 0.000 0.858 173 R HN 0.104 nan 8.270 nan 0.000 0.435 174 V N 1.462 121.022 119.914 -0.589 0.000 2.343 174 V HA -0.256 3.865 4.120 0.001 0.000 0.247 174 V C 2.386 177.975 176.094 -0.841 0.000 1.051 174 V CA 1.662 63.520 62.300 -0.736 0.000 1.036 174 V CB -0.410 30.855 31.823 -0.929 0.000 0.654 174 V HN 0.347 nan 8.190 nan 0.000 0.451 175 L N -0.447 120.352 121.223 -0.705 0.000 2.017 175 L HA -0.163 4.177 4.340 0.001 0.000 0.208 175 L C 2.514 179.339 176.870 -0.075 0.000 1.073 175 L CA 1.332 55.922 54.840 -0.418 0.000 0.745 175 L CB -0.725 41.142 42.059 -0.319 0.000 0.894 175 L HN 0.206 nan 8.230 nan 0.000 0.432 176 V N -0.103 119.810 119.914 -0.001 0.000 2.392 176 V HA -0.285 3.836 4.120 0.001 0.000 0.249 176 V C 2.360 178.662 176.094 0.347 0.000 1.059 176 V CA 1.789 64.201 62.300 0.186 0.000 1.051 176 V CB -0.508 31.521 31.823 0.343 0.000 0.658 176 V HN 0.455 nan 8.190 nan 0.000 0.455 177 E N -1.016 119.393 120.200 0.348 0.000 2.051 177 E HA -0.227 4.123 4.350 0.001 0.000 0.192 177 E C 2.123 178.967 176.600 0.407 0.000 0.991 177 E CA 1.653 58.301 56.400 0.414 0.000 0.799 177 E CB -0.188 29.680 29.700 0.281 0.000 0.748 177 E HN 0.643 nan 8.360 nan 0.000 0.449 178 W N 0.808 122.182 121.300 0.124 0.000 2.333 178 W HA -0.122 4.538 4.660 0.001 0.000 0.316 178 W C 2.007 178.573 176.519 0.078 0.000 1.215 178 W CA 0.794 58.185 57.345 0.077 0.000 1.278 178 W CB -0.981 28.498 29.460 0.032 0.000 1.154 178 W HN 0.112 nan 8.180 nan 0.000 0.486 179 L N 0.470 121.890 121.223 0.328 0.000 2.395 179 L HA -0.062 4.279 4.340 0.001 0.000 0.218 179 L C 1.156 178.133 176.870 0.178 0.000 1.130 179 L CA 0.703 55.661 54.840 0.196 0.000 0.826 179 L CB -0.731 41.405 42.059 0.129 0.000 0.941 179 L HN -0.119 nan 8.230 nan 0.000 0.451 180 K N 1.025 121.583 120.400 0.263 0.000 3.012 180 K HA -0.229 4.091 4.320 0.001 0.000 0.259 180 K C -0.229 176.492 176.600 0.202 0.000 0.989 180 K CA 0.851 57.347 56.287 0.348 0.000 0.728 180 K CB -1.632 31.023 32.500 0.260 0.000 1.260 180 K HN 0.392 nan 8.250 nan 0.000 0.480 181 D N 0.081 120.489 120.400 0.014 0.000 2.469 181 D HA 0.254 4.894 4.640 0.001 0.000 0.251 181 D C -1.845 174.249 176.300 -0.343 0.000 1.173 181 D CA -1.924 51.997 54.000 -0.133 0.000 0.882 181 D CB 1.325 42.098 40.800 -0.045 0.000 1.129 181 D HN -0.074 nan 8.370 nan 0.000 0.549 182 P HA 0.065 nan 4.420 nan 0.000 0.274 182 P C 0.932 178.049 177.300 -0.305 0.000 1.352 182 P CA -0.033 62.694 63.100 -0.622 0.000 0.947 182 P CB 0.336 31.332 31.700 -1.173 0.000 1.437 183 S N 1.520 117.094 115.700 -0.210 0.000 2.407 183 S HA -0.258 4.212 4.470 0.001 0.000 0.235 183 S C 1.767 176.315 174.600 -0.088 0.000 1.036 183 S CA 1.596 59.722 58.200 -0.124 0.000 1.013 183 S CB -1.195 61.955 63.200 -0.084 0.000 0.820 183 S HN 0.467 nan 8.310 nan 0.000 0.476 184 Q N -0.635 119.119 119.800 -0.077 0.000 2.247 184 Q HA 0.326 4.666 4.340 0.001 0.000 0.211 184 Q C 1.158 177.171 176.000 0.023 0.000 0.861 184 Q CA -0.269 55.516 55.803 -0.031 0.000 0.949 184 Q CB 0.119 28.837 28.738 -0.033 0.000 1.115 184 Q HN 0.283 nan 8.270 nan 0.000 0.507 185 E N 1.992 122.196 120.200 0.008 0.000 2.031 185 E HA -0.098 4.253 4.350 0.001 0.000 0.193 185 E C 2.042 178.705 176.600 0.105 0.000 0.994 185 E CA 0.986 57.458 56.400 0.119 0.000 0.800 185 E CB -0.258 29.488 29.700 0.077 0.000 0.752 185 E HN 0.397 nan 8.360 nan 0.000 0.447 186 L N 0.838 122.044 121.223 -0.027 0.000 2.079 186 L HA -0.196 4.145 4.340 0.001 0.000 0.210 186 L C 2.630 179.425 176.870 -0.125 0.000 1.081 186 L CA 1.422 56.193 54.840 -0.115 0.000 0.752 186 L CB -0.409 41.545 42.059 -0.174 0.000 0.896 186 L HN 0.207 nan 8.230 nan 0.000 0.433 187 E N 0.034 120.203 120.200 -0.052 0.000 2.072 187 E HA -0.238 4.112 4.350 0.001 0.000 0.190 187 E C 2.161 178.767 176.600 0.009 0.000 0.982 187 E CA 0.950 57.328 56.400 -0.037 0.000 0.803 187 E CB -0.056 29.641 29.700 -0.005 0.000 0.755 187 E HN 0.356 nan 8.360 nan 0.000 0.453 188 F N 1.660 121.576 119.950 -0.057 0.000 2.069 188 F HA -0.183 4.344 4.527 0.001 0.000 0.298 188 F C 1.942 177.727 175.800 -0.025 0.000 1.113 188 F CA 1.544 59.518 58.000 -0.043 0.000 1.214 188 F CB -0.395 38.581 39.000 -0.039 0.000 0.978 188 F HN -0.016 nan 8.300 nan 0.000 0.474 189 I N 0.521 120.963 120.570 -0.214 0.000 2.208 189 I HA -0.323 3.848 4.170 0.001 0.000 0.245 189 I C 2.702 178.622 176.117 -0.329 0.000 1.097 189 I CA 1.268 62.386 61.300 -0.303 0.000 1.363 189 I CB -1.014 36.928 38.000 -0.098 0.000 1.051 189 I HN 0.286 nan 8.210 nan 0.000 0.413 190 A N 0.439 123.106 122.820 -0.256 0.000 1.940 190 A HA -0.245 4.076 4.320 0.001 0.000 0.219 190 A C 1.926 179.433 177.584 -0.129 0.000 1.176 190 A CA 2.085 54.024 52.037 -0.164 0.000 0.631 190 A CB -0.537 18.378 19.000 -0.143 0.000 0.814 190 A HN 0.359 nan 8.150 nan 0.000 0.446 191 D N 0.005 120.298 120.400 -0.178 0.000 2.117 191 D HA -0.103 4.538 4.640 0.001 0.000 0.198 191 D C 1.910 178.096 176.300 -0.189 0.000 0.982 191 D CA 0.918 54.828 54.000 -0.151 0.000 0.828 191 D CB -0.242 40.481 40.800 -0.129 0.000 0.967 191 D HN 0.346 nan 8.370 nan 0.000 0.464 192 I N 0.832 121.208 120.570 -0.323 0.000 2.252 192 I HA -0.170 4.001 4.170 0.001 0.000 0.245 192 I C 2.395 178.417 176.117 -0.158 0.000 1.102 192 I CA 0.695 61.845 61.300 -0.250 0.000 1.385 192 I CB -0.929 36.893 38.000 -0.297 0.000 1.064 192 I HN 0.059 nan 8.210 nan 0.000 0.414 193 L N 0.430 121.530 121.223 -0.205 0.000 2.450 193 L HA -0.162 4.178 4.340 0.001 0.000 0.224 193 L C 2.128 178.958 176.870 -0.067 0.000 1.149 193 L CA 0.683 55.416 54.840 -0.179 0.000 0.816 193 L CB -0.608 41.275 42.059 -0.294 0.000 0.932 193 L HN 0.393 nan 8.230 nan 0.000 0.449 194 N N 0.010 118.674 118.700 -0.060 0.000 2.416 194 N HA -0.114 4.626 4.740 0.001 0.000 0.177 194 N C 1.552 177.054 175.510 -0.014 0.000 1.036 194 N CA 0.608 53.644 53.050 -0.022 0.000 0.901 194 N CB 0.347 38.822 38.487 -0.021 0.000 0.976 194 N HN 0.590 nan 8.380 nan 0.000 0.444 195 Q N -1.024 118.762 119.800 -0.023 0.000 2.376 195 Q HA 0.089 4.429 4.340 0.001 0.000 0.206 195 Q C -0.471 175.536 176.000 0.011 0.000 0.921 195 Q CA 0.493 56.292 55.803 -0.006 0.000 0.911 195 Q CB 0.627 29.358 28.738 -0.012 0.000 1.032 195 Q HN -0.011 nan 8.270 nan 0.000 0.510 196 D N -0.271 120.135 120.400 0.011 0.000 2.351 196 D HA 0.270 4.910 4.640 0.001 0.000 0.235 196 D C -0.366 175.967 176.300 0.055 0.000 1.331 196 D CA -0.230 53.794 54.000 0.041 0.000 0.959 196 D CB 1.117 41.948 40.800 0.051 0.000 1.432 196 D HN 0.066 nan 8.370 nan 0.000 0.544 197 A N 3.215 126.088 122.820 0.090 0.000 2.259 197 A HA -0.061 4.260 4.320 0.001 0.000 0.212 197 A C 1.336 179.136 177.584 0.360 0.000 1.178 197 A CA 0.901 53.041 52.037 0.171 0.000 0.734 197 A CB 0.031 19.124 19.000 0.155 0.000 0.774 197 A HN 0.421 nan 8.150 nan 0.000 0.481 198 K N -0.170 120.394 120.400 0.273 0.000 2.469 198 K HA 0.083 4.404 4.320 0.001 0.000 0.204 198 K C 0.020 176.802 176.600 0.303 0.000 1.047 198 K CA -0.404 56.080 56.287 0.328 0.000 1.072 198 K CB 0.279 32.892 32.500 0.188 0.000 0.863 198 K HN 0.297 nan 8.250 nan 0.000 0.530 199 N N 1.456 120.283 118.700 0.211 0.000 2.418 199 N HA -0.115 4.626 4.740 0.001 0.000 0.277 199 N C 0.527 176.124 175.510 0.146 0.000 1.317 199 N CA 0.475 53.606 53.050 0.135 0.000 0.922 199 N CB 0.245 38.758 38.487 0.043 0.000 1.194 199 N HN 0.190 nan 8.380 nan 0.000 0.485 200 Y N 4.736 125.028 120.300 -0.014 0.000 2.165 200 Y HA -0.261 4.289 4.550 0.001 0.000 0.286 200 Y C 2.108 177.839 175.900 -0.282 0.000 1.155 200 Y CA 1.784 59.820 58.100 -0.106 0.000 1.164 200 Y CB 0.009 38.327 38.460 -0.236 0.000 0.978 200 Y HN 0.711 nan 8.280 nan 0.000 0.513 201 H N -1.265 117.666 119.070 -0.232 0.000 2.352 201 H HA -0.159 4.398 4.556 0.001 0.000 0.299 201 H C 2.335 177.012 175.328 -1.086 0.000 1.097 201 H CA 1.290 56.894 56.048 -0.740 0.000 1.311 201 H CB -0.680 28.368 29.762 -1.189 0.000 1.377 201 H HN 0.486 nan 8.280 nan 0.000 0.504 202 A N 0.846 123.185 122.820 -0.801 0.000 1.877 202 A HA -0.169 4.152 4.320 0.001 0.000 0.216 202 A C 2.281 179.587 177.584 -0.463 0.000 1.186 202 A CA 1.273 52.862 52.037 -0.746 0.000 0.620 202 A CB -1.163 17.556 19.000 -0.468 0.000 0.822 202 A HN 0.441 nan 8.150 nan 0.000 0.443 203 W N -0.349 120.771 121.300 -0.300 0.000 2.388 203 W HA -0.110 4.550 4.660 0.001 0.000 0.294 203 W C 2.631 178.963 176.519 -0.311 0.000 1.212 203 W CA 1.328 58.509 57.345 -0.274 0.000 1.271 203 W CB -0.124 29.139 29.460 -0.328 0.000 1.126 203 W HN 0.525 nan 8.180 nan 0.000 0.535 204 Q N -0.350 119.360 119.800 -0.150 0.000 2.050 204 Q HA -0.296 4.045 4.340 0.001 0.000 0.202 204 Q C 2.103 178.107 176.000 0.007 0.000 0.980 204 Q CA 2.093 57.822 55.803 -0.123 0.000 0.840 204 Q CB -0.422 28.246 28.738 -0.116 0.000 0.898 204 Q HN 0.377 nan 8.270 nan 0.000 0.424 205 H N 0.033 119.035 119.070 -0.113 0.000 2.353 205 H HA -0.043 4.514 4.556 0.001 0.000 0.300 205 H C 2.089 177.526 175.328 0.181 0.000 1.090 205 H CA 1.942 58.046 56.048 0.094 0.000 1.327 205 H CB 0.096 29.919 29.762 0.101 0.000 1.383 205 H HN 0.136 nan 8.280 nan 0.000 0.508 206 R N 0.072 120.612 120.500 0.067 0.000 2.081 206 R HA -0.151 4.190 4.340 0.001 0.000 0.235 206 R C 2.256 178.542 176.300 -0.023 0.000 1.131 206 R CA 1.912 58.014 56.100 0.003 0.000 0.960 206 R CB -0.010 30.264 30.300 -0.043 0.000 0.856 206 R HN 0.536 nan 8.270 nan 0.000 0.436 207 Q N -1.080 118.682 119.800 -0.064 0.000 2.119 207 Q HA -0.219 4.121 4.340 0.001 0.000 0.201 207 Q C 1.727 177.739 176.000 0.020 0.000 0.972 207 Q CA 1.593 57.286 55.803 -0.184 0.000 0.847 207 Q CB -0.242 28.137 28.738 -0.598 0.000 0.903 207 Q HN 0.459 nan 8.270 nan 0.000 0.433 208 W N 1.013 122.254 121.300 -0.098 0.000 2.335 208 W HA -0.225 4.436 4.660 0.001 0.000 0.311 208 W C 1.847 178.342 176.519 -0.038 0.000 1.213 208 W CA 1.453 58.768 57.345 -0.051 0.000 1.274 208 W CB -0.484 28.930 29.460 -0.077 0.000 1.148 208 W HN -0.178 nan 8.180 nan 0.000 0.498 209 V N 1.525 121.275 119.914 -0.274 0.000 2.233 209 V HA -0.358 3.763 4.120 0.001 0.000 0.247 209 V C 2.358 178.259 176.094 -0.322 0.000 1.050 209 V CA 2.378 64.419 62.300 -0.432 0.000 1.010 209 V CB -1.107 30.580 31.823 -0.226 0.000 0.637 209 V HN 0.244 nan 8.190 nan 0.000 0.444 210 I N -0.439 119.950 120.570 -0.301 0.000 2.194 210 I HA -0.370 3.800 4.170 0.001 0.000 0.246 210 I C 2.643 178.335 176.117 -0.710 0.000 1.093 210 I CA 2.116 63.111 61.300 -0.509 0.000 1.355 210 I CB -0.302 37.392 38.000 -0.510 0.000 1.046 210 I HN 0.407 nan 8.210 nan 0.000 0.413 211 Q N 0.620 120.164 119.800 -0.425 0.000 2.020 211 Q HA -0.246 4.095 4.340 0.001 0.000 0.198 211 Q C 2.095 177.959 176.000 -0.226 0.000 0.974 211 Q CA 1.470 57.161 55.803 -0.185 0.000 0.829 211 Q CB 0.035 28.843 28.738 0.117 0.000 0.894 211 Q HN 0.230 nan 8.270 nan 0.000 0.433 212 E N -0.372 119.554 120.200 -0.455 0.000 2.118 212 E HA -0.159 4.192 4.350 0.001 0.000 0.195 212 E C 0.489 176.614 176.600 -0.792 0.000 0.992 212 E CA 1.342 57.331 56.400 -0.686 0.000 0.804 212 E CB -0.026 28.953 29.700 -1.202 0.000 0.741 212 E HN 0.428 nan 8.360 nan 0.000 0.458 213 F N -0.175 119.553 119.950 -0.368 0.000 2.654 213 F HA 0.371 4.898 4.527 0.001 0.000 0.303 213 F C 0.400 176.083 175.800 -0.194 0.000 1.099 213 F CA -0.205 57.648 58.000 -0.245 0.000 1.270 213 F CB 0.119 38.967 39.000 -0.254 0.000 1.024 213 F HN -0.169 nan 8.300 nan 0.000 0.548 214 R N 2.024 122.458 120.500 -0.110 0.000 3.059 214 R HA -0.198 4.142 4.340 0.001 0.000 0.251 214 R C -1.367 174.850 176.300 -0.138 0.000 0.886 214 R CA 0.255 56.321 56.100 -0.056 0.000 0.634 214 R CB -1.510 28.873 30.300 0.138 0.000 1.282 214 R HN 0.468 nan 8.270 nan 0.000 0.487 215 L N 2.226 123.197 121.223 -0.419 0.000 2.959 215 L HA 0.226 4.567 4.340 0.001 0.000 0.236 215 L C 0.699 177.394 176.870 -0.291 0.000 1.296 215 L CA -0.589 54.097 54.840 -0.256 0.000 1.047 215 L CB 0.085 42.017 42.059 -0.213 0.000 1.395 215 L HN 0.383 nan 8.230 nan 0.000 0.492 216 W N -0.852 120.433 121.300 -0.025 0.000 2.576 216 W HA 0.012 4.672 4.660 0.001 0.000 0.270 216 W C 1.750 178.250 176.519 -0.031 0.000 1.255 216 W CA -0.186 57.137 57.345 -0.038 0.000 1.314 216 W CB -0.121 29.288 29.460 -0.084 0.000 1.101 216 W HN 0.307 nan 8.180 nan 0.000 0.595 217 D N 0.671 121.175 120.400 0.173 0.000 2.263 217 D HA -0.250 4.390 4.640 0.001 0.000 0.193 217 D C 0.833 177.173 176.300 0.066 0.000 1.013 217 D CA 1.754 55.810 54.000 0.093 0.000 0.892 217 D CB -0.510 40.323 40.800 0.055 0.000 0.909 217 D HN 0.363 nan 8.370 nan 0.000 0.449 218 N N -1.309 117.426 118.700 0.058 0.000 2.170 218 N HA 0.057 4.798 4.740 0.001 0.000 0.222 218 N C 0.910 176.476 175.510 0.092 0.000 1.218 218 N CA -0.143 52.940 53.050 0.055 0.000 0.889 218 N CB 0.846 39.350 38.487 0.028 0.000 1.083 218 N HN -0.073 nan 8.380 nan 0.000 0.520 219 E N 1.164 121.435 120.200 0.119 0.000 2.072 219 E HA -0.060 4.290 4.350 0.001 0.000 0.191 219 E C 1.601 178.316 176.600 0.191 0.000 0.985 219 E CA 0.759 57.273 56.400 0.189 0.000 0.801 219 E CB -0.070 29.763 29.700 0.222 0.000 0.750 219 E HN 0.221 nan 8.360 nan 0.000 0.452 220 L N 0.962 122.253 121.223 0.113 0.000 2.187 220 L HA -0.163 4.178 4.340 0.001 0.000 0.213 220 L C 2.268 179.139 176.870 0.002 0.000 1.100 220 L CA 1.923 56.782 54.840 0.030 0.000 0.765 220 L CB -0.534 41.509 42.059 -0.027 0.000 0.904 220 L HN 0.282 nan 8.230 nan 0.000 0.437 221 Q N -2.153 117.673 119.800 0.043 0.000 2.123 221 Q HA -0.249 4.091 4.340 0.001 0.000 0.199 221 Q C 2.208 178.253 176.000 0.075 0.000 0.966 221 Q CA 1.438 57.261 55.803 0.033 0.000 0.845 221 Q CB -0.309 28.456 28.738 0.046 0.000 0.907 221 Q HN 0.616 nan 8.270 nan 0.000 0.439 222 Y N 0.540 120.844 120.300 0.006 0.000 2.181 222 Y HA -0.208 4.343 4.550 0.001 0.000 0.288 222 Y C 1.984 177.901 175.900 0.028 0.000 1.146 222 Y CA 1.367 59.481 58.100 0.024 0.000 1.164 222 Y CB -0.406 38.084 38.460 0.050 0.000 0.982 222 Y HN -0.070 nan 8.280 nan 0.000 0.515 223 V N 0.561 120.474 119.914 -0.001 0.000 2.287 223 V HA -0.315 3.806 4.120 0.001 0.000 0.248 223 V C 2.136 178.104 176.094 -0.210 0.000 1.053 223 V CA 2.317 64.539 62.300 -0.131 0.000 1.027 223 V CB -0.664 31.110 31.823 -0.082 0.000 0.646 223 V HN 0.378 nan 8.190 nan 0.000 0.447 224 D N -0.766 119.538 120.400 -0.160 0.000 2.182 224 D HA -0.207 4.434 4.640 0.001 0.000 0.201 224 D C 2.179 178.412 176.300 -0.112 0.000 0.986 224 D CA 1.358 55.275 54.000 -0.138 0.000 0.847 224 D CB -0.153 40.579 40.800 -0.114 0.000 0.942 224 D HN 0.530 nan 8.370 nan 0.000 0.467 225 Q N 0.214 119.940 119.800 -0.124 0.000 2.079 225 Q HA -0.085 4.256 4.340 0.001 0.000 0.200 225 Q C 2.390 178.296 176.000 -0.157 0.000 0.974 225 Q CA 0.656 56.390 55.803 -0.115 0.000 0.840 225 Q CB -0.031 28.650 28.738 -0.094 0.000 0.898 225 Q HN 0.301 nan 8.270 nan 0.000 0.430 226 L N 0.517 121.585 121.223 -0.258 0.000 2.156 226 L HA -0.127 4.214 4.340 0.001 0.000 0.208 226 L C 2.371 179.145 176.870 -0.159 0.000 1.095 226 L CA 0.470 55.178 54.840 -0.220 0.000 0.770 226 L CB -0.223 41.670 42.059 -0.276 0.000 0.914 226 L HN 0.291 nan 8.230 nan 0.000 0.439 227 L N -0.466 120.636 121.223 -0.202 0.000 2.275 227 L HA -0.173 4.168 4.340 0.001 0.000 0.215 227 L C 2.487 179.295 176.870 -0.104 0.000 1.119 227 L CA 1.017 55.730 54.840 -0.211 0.000 0.790 227 L CB -0.267 41.586 42.059 -0.343 0.000 0.919 227 L HN 0.238 nan 8.230 nan 0.000 0.443 228 K N -0.069 120.284 120.400 -0.079 0.000 2.116 228 K HA -0.112 4.209 4.320 0.001 0.000 0.203 228 K C 1.851 178.434 176.600 -0.029 0.000 1.052 228 K CA 0.918 57.181 56.287 -0.040 0.000 0.952 228 K CB 0.094 32.576 32.500 -0.030 0.000 0.729 228 K HN 0.336 nan 8.250 nan 0.000 0.446 229 E N 0.411 120.588 120.200 -0.039 0.000 2.204 229 E HA -0.142 4.208 4.350 0.001 0.000 0.194 229 E C -0.115 176.483 176.600 -0.003 0.000 0.989 229 E CA 0.796 57.184 56.400 -0.020 0.000 0.824 229 E CB 0.189 29.873 29.700 -0.027 0.000 0.756 229 E HN 0.122 nan 8.360 nan 0.000 0.477 230 D N -0.735 119.662 120.400 -0.004 0.000 2.362 230 D HA -0.041 4.599 4.640 0.001 0.000 0.228 230 D C -0.047 176.278 176.300 0.040 0.000 1.326 230 D CA -0.164 53.851 54.000 0.025 0.000 0.927 230 D CB 0.690 41.511 40.800 0.036 0.000 1.501 230 D HN -0.129 nan 8.370 nan 0.000 0.519 231 V N 4.157 124.108 119.914 0.062 0.000 3.186 231 V HA -0.030 4.090 4.120 0.001 0.000 0.270 231 V C 1.678 177.942 176.094 0.283 0.000 1.149 231 V CA 1.544 63.930 62.300 0.143 0.000 1.160 231 V CB -0.371 31.529 31.823 0.129 0.000 0.758 231 V HN 0.452 nan 8.190 nan 0.000 0.516 232 R N 0.167 120.771 120.500 0.172 0.000 2.317 232 R HA 0.120 4.461 4.340 0.001 0.000 0.208 232 R C 0.760 177.154 176.300 0.156 0.000 0.914 232 R CA -0.174 56.018 56.100 0.154 0.000 1.060 232 R CB -0.115 30.243 30.300 0.097 0.000 1.015 232 R HN 0.383 nan 8.270 nan 0.000 0.498 233 N N 1.804 120.597 118.700 0.155 0.000 2.406 233 N HA -0.079 4.661 4.740 0.001 0.000 0.274 233 N C 0.478 176.078 175.510 0.150 0.000 1.249 233 N CA 0.287 53.404 53.050 0.111 0.000 0.951 233 N CB 0.503 39.027 38.487 0.062 0.000 1.241 233 N HN 0.048 nan 8.380 nan 0.000 0.485 234 N N 1.881 120.646 118.700 0.107 0.000 2.205 234 N HA -0.120 4.621 4.740 0.001 0.000 0.186 234 N C 1.101 176.599 175.510 -0.021 0.000 1.015 234 N CA 1.351 54.453 53.050 0.086 0.000 0.862 234 N CB 0.233 38.733 38.487 0.021 0.000 0.986 234 N HN 0.378 nan 8.380 nan 0.000 0.429 235 S N -1.075 114.526 115.700 -0.166 0.000 2.383 235 S HA -0.055 4.415 4.470 0.001 0.000 0.227 235 S C 1.939 176.079 174.600 -0.766 0.000 1.026 235 S CA 0.918 58.796 58.200 -0.537 0.000 0.981 235 S CB -0.155 62.613 63.200 -0.720 0.000 0.818 235 S HN 0.186 nan 8.310 nan 0.000 0.472 236 V N -0.199 119.417 119.914 -0.496 0.000 2.453 236 V HA -0.106 4.015 4.120 0.001 0.000 0.247 236 V C 1.818 177.693 176.094 -0.365 0.000 1.048 236 V CA 1.172 63.181 62.300 -0.484 0.000 1.049 236 V CB -0.768 30.867 31.823 -0.315 0.000 0.672 236 V HN 0.564 nan 8.190 nan 0.000 0.457 237 W N 0.606 121.763 121.300 -0.240 0.000 2.363 237 W HA -0.144 4.516 4.660 0.001 0.000 0.296 237 W C 2.497 178.937 176.519 -0.132 0.000 1.212 237 W CA 1.659 58.874 57.345 -0.216 0.000 1.260 237 W CB -0.511 28.846 29.460 -0.172 0.000 1.131 237 W HN 0.299 nan 8.180 nan 0.000 0.530 238 N N 0.200 118.930 118.700 0.051 0.000 2.142 238 N HA -0.239 4.501 4.740 0.001 0.000 0.186 238 N C 1.724 177.282 175.510 0.079 0.000 1.023 238 N CA 1.701 54.782 53.050 0.051 0.000 0.852 238 N CB -0.337 38.092 38.487 -0.097 0.000 0.998 238 N HN 0.027 nan 8.380 nan 0.000 0.424 239 Q N 0.708 120.437 119.800 -0.117 0.000 2.124 239 Q HA -0.049 4.291 4.340 0.001 0.000 0.202 239 Q C 2.090 178.219 176.000 0.215 0.000 0.977 239 Q CA 1.360 57.183 55.803 0.034 0.000 0.850 239 Q CB -0.225 28.436 28.738 -0.129 0.000 0.901 239 Q HN 0.316 nan 8.270 nan 0.000 0.429 240 R N -0.933 119.605 120.500 0.064 0.000 2.083 240 R HA -0.209 4.131 4.340 0.001 0.000 0.237 240 R C 2.341 178.794 176.300 0.256 0.000 1.137 240 R CA 1.695 57.825 56.100 0.050 0.000 0.951 240 R CB -0.508 29.667 30.300 -0.208 0.000 0.851 240 R HN 0.521 nan 8.270 nan 0.000 0.434 241 H N -0.303 118.975 119.070 0.346 0.000 2.423 241 H HA -0.173 4.384 4.556 0.001 0.000 0.297 241 H C 1.822 177.383 175.328 0.388 0.000 1.075 241 H CA 1.757 58.117 56.048 0.520 0.000 1.342 241 H CB -0.223 29.853 29.762 0.522 0.000 1.395 241 H HN 0.241 nan 8.280 nan 0.000 0.530 242 F N 1.192 121.322 119.950 0.299 0.000 2.075 242 F HA -0.191 4.337 4.527 0.001 0.000 0.297 242 F C 2.354 178.280 175.800 0.210 0.000 1.113 242 F CA 1.531 59.684 58.000 0.256 0.000 1.218 242 F CB -0.851 38.298 39.000 0.249 0.000 0.984 242 F HN -0.044 nan 8.300 nan 0.000 0.472 243 V N 1.171 121.148 119.914 0.105 0.000 2.237 243 V HA -0.327 3.793 4.120 0.001 0.000 0.245 243 V C 2.532 178.488 176.094 -0.230 0.000 1.046 243 V CA 2.340 64.639 62.300 -0.001 0.000 1.007 243 V CB -0.696 31.221 31.823 0.155 0.000 0.638 243 V HN 0.401 nan 8.190 nan 0.000 0.445 244 I N 1.068 121.524 120.570 -0.190 0.000 2.142 244 I HA -0.236 3.935 4.170 0.001 0.000 0.240 244 I C 2.621 178.447 176.117 -0.486 0.000 1.078 244 I CA 2.002 63.078 61.300 -0.374 0.000 1.343 244 I CB -0.569 37.157 38.000 -0.458 0.000 1.046 244 I HN 0.497 nan 8.210 nan 0.000 0.405 245 S N 0.287 115.752 115.700 -0.391 0.000 2.507 245 S HA -0.077 4.394 4.470 0.001 0.000 0.235 245 S C 1.444 175.846 174.600 -0.331 0.000 0.988 245 S CA 0.844 58.870 58.200 -0.290 0.000 0.944 245 S CB -0.373 62.713 63.200 -0.190 0.000 0.762 245 S HN 0.434 nan 8.310 nan 0.000 0.526 246 N N 0.953 119.340 118.700 -0.522 0.000 2.236 246 N HA 0.126 4.866 4.740 0.001 0.000 0.196 246 N C 1.086 176.033 175.510 -0.939 0.000 1.114 246 N CA 1.061 53.654 53.050 -0.762 0.000 0.859 246 N CB 0.939 38.720 38.487 -1.177 0.000 0.982 246 N HN 0.812 nan 8.380 nan 0.000 0.493 247 T N -2.872 111.263 114.554 -0.698 0.000 3.257 247 T HA -0.006 4.345 4.350 0.001 0.000 0.176 247 T C 1.941 176.413 174.700 -0.381 0.000 0.892 247 T CA 0.897 62.648 62.100 -0.582 0.000 1.147 247 T CB -0.668 67.908 68.868 -0.486 0.000 1.840 247 T HN -0.000 nan 8.240 nan 0.000 0.375 248 T N -0.246 114.110 114.554 -0.330 0.000 2.821 248 T HA 0.406 4.756 4.350 0.001 0.000 0.267 248 T C 1.507 176.048 174.700 -0.265 0.000 1.046 248 T CA 1.096 63.038 62.100 -0.264 0.000 1.139 248 T CB -1.362 67.361 68.868 -0.243 0.000 0.871 248 T HN 1.788 nan 8.240 nan 0.000 0.454 249 G N 0.148 108.735 108.800 -0.354 0.000 2.710 249 G HA2 -0.130 3.830 3.960 0.001 0.000 0.668 249 G HA3 -0.130 3.830 3.960 0.001 0.000 0.668 249 G C -0.261 174.424 174.900 -0.358 0.000 1.320 249 G CA -0.189 44.741 45.100 -0.283 0.000 0.860 249 G HN 0.361 nan 8.290 nan 0.000 0.538 250 Y N 0.484 120.734 120.300 -0.083 0.000 2.467 250 Y HA 0.267 4.818 4.550 0.001 0.000 0.250 250 Y C 2.706 178.589 175.900 -0.029 0.000 1.155 250 Y CA 0.911 58.978 58.100 -0.055 0.000 1.249 250 Y CB 0.693 39.122 38.460 -0.052 0.000 1.146 250 Y HN 0.722 nan 8.280 nan 0.000 0.524 251 S N -1.403 114.346 115.700 0.081 0.000 2.481 251 S HA -0.103 4.367 4.470 0.001 0.000 0.231 251 S C 0.573 175.194 174.600 0.036 0.000 0.996 251 S CA 0.404 58.640 58.200 0.060 0.000 0.942 251 S CB -0.206 63.014 63.200 0.033 0.000 0.768 251 S HN 0.280 nan 8.310 nan 0.000 0.520 252 D N 1.952 122.356 120.400 0.006 0.000 2.352 252 D HA 0.204 4.845 4.640 0.001 0.000 0.245 252 D C 1.133 177.446 176.300 0.020 0.000 1.224 252 D CA -0.322 53.677 54.000 -0.003 0.000 0.879 252 D CB 0.477 41.255 40.800 -0.038 0.000 1.057 252 D HN 0.116 nan 8.370 nan 0.000 0.491 253 R N 2.969 123.491 120.500 0.038 0.000 2.174 253 R HA -0.240 4.101 4.340 0.001 0.000 0.253 253 R C 1.708 178.033 176.300 0.042 0.000 1.165 253 R CA 1.525 57.659 56.100 0.056 0.000 0.984 253 R CB -0.255 30.080 30.300 0.059 0.000 0.873 253 R HN 0.504 nan 8.270 nan 0.000 0.456 254 A N 0.511 123.343 122.820 0.020 0.000 1.929 254 A HA -0.068 4.252 4.320 0.001 0.000 0.216 254 A C 2.378 179.966 177.584 0.007 0.000 1.176 254 A CA 1.133 53.177 52.037 0.011 0.000 0.628 254 A CB -0.248 18.750 19.000 -0.003 0.000 0.816 254 A HN 0.108 nan 8.150 nan 0.000 0.444 255 V N -0.246 119.663 119.914 -0.009 0.000 2.323 255 V HA -0.195 3.926 4.120 0.001 0.000 0.244 255 V C 2.454 178.570 176.094 0.037 0.000 1.041 255 V CA 1.756 64.039 62.300 -0.028 0.000 1.025 255 V CB -0.847 30.913 31.823 -0.106 0.000 0.656 255 V HN 0.559 nan 8.190 nan 0.000 0.451 256 L N 0.559 121.828 121.223 0.077 0.000 2.043 256 L HA -0.225 4.115 4.340 0.001 0.000 0.212 256 L C 2.451 179.365 176.870 0.073 0.000 1.075 256 L CA 2.410 57.324 54.840 0.123 0.000 0.752 256 L CB -0.740 41.375 42.059 0.094 0.000 0.891 256 L HN 0.481 nan 8.230 nan 0.000 0.432 257 E N -0.768 119.463 120.200 0.053 0.000 2.106 257 E HA -0.280 4.070 4.350 0.001 0.000 0.192 257 E C 2.426 179.061 176.600 0.058 0.000 0.984 257 E CA 0.976 57.402 56.400 0.043 0.000 0.806 257 E CB -0.162 29.562 29.700 0.041 0.000 0.750 257 E HN 0.492 nan 8.360 nan 0.000 0.458 258 R N 0.321 120.856 120.500 0.058 0.000 2.081 258 R HA -0.158 4.183 4.340 0.001 0.000 0.235 258 R C 2.043 178.420 176.300 0.128 0.000 1.131 258 R CA 1.594 57.733 56.100 0.066 0.000 0.960 258 R CB 0.008 30.321 30.300 0.022 0.000 0.856 258 R HN 0.125 nan 8.270 nan 0.000 0.436 259 E N 0.158 120.454 120.200 0.160 0.000 2.047 259 E HA -0.122 4.229 4.350 0.001 0.000 0.191 259 E C 2.126 178.902 176.600 0.294 0.000 0.987 259 E CA 1.135 57.712 56.400 0.296 0.000 0.799 259 E CB -0.325 29.611 29.700 0.394 0.000 0.752 259 E HN 0.187 nan 8.360 nan 0.000 0.449 260 V N 1.504 121.504 119.914 0.143 0.000 2.332 260 V HA -0.271 3.850 4.120 0.001 0.000 0.248 260 V C 2.557 178.683 176.094 0.054 0.000 1.055 260 V CA 1.932 64.263 62.300 0.051 0.000 1.038 260 V CB -0.476 31.318 31.823 -0.047 0.000 0.651 260 V HN 0.200 nan 8.190 nan 0.000 0.450 261 Q N -0.579 119.269 119.800 0.078 0.000 2.079 261 Q HA -0.230 4.111 4.340 0.001 0.000 0.200 261 Q C 2.056 178.119 176.000 0.105 0.000 0.974 261 Q CA 2.064 57.905 55.803 0.063 0.000 0.840 261 Q CB -0.654 28.123 28.738 0.066 0.000 0.898 261 Q HN 0.731 nan 8.270 nan 0.000 0.430 262 Y N 0.253 120.583 120.300 0.051 0.000 2.165 262 Y HA -0.215 4.336 4.550 0.001 0.000 0.286 262 Y C 2.021 177.980 175.900 0.097 0.000 1.155 262 Y CA 2.272 60.410 58.100 0.063 0.000 1.164 262 Y CB -0.540 37.967 38.460 0.077 0.000 0.978 262 Y HN 0.148 nan 8.280 nan 0.000 0.513 263 T N 1.247 115.896 114.554 0.158 0.000 2.737 263 T HA -0.173 4.178 4.350 0.001 0.000 0.265 263 T C 2.047 176.646 174.700 -0.168 0.000 1.038 263 T CA 1.743 63.883 62.100 0.066 0.000 1.144 263 T CB -0.609 68.380 68.868 0.202 0.000 0.866 263 T HN 0.318 nan 8.240 nan 0.000 0.434 264 L N 0.899 122.021 121.223 -0.168 0.000 2.127 264 L HA -0.118 4.223 4.340 0.001 0.000 0.211 264 L C 2.868 179.634 176.870 -0.174 0.000 1.089 264 L CA 1.051 55.753 54.840 -0.230 0.000 0.757 264 L CB -0.523 41.431 42.059 -0.175 0.000 0.899 264 L HN 0.165 nan 8.230 nan 0.000 0.434 265 E N -0.339 119.776 120.200 -0.141 0.000 2.077 265 E HA -0.190 4.160 4.350 0.001 0.000 0.193 265 E C 2.253 178.767 176.600 -0.144 0.000 0.989 265 E CA 1.174 57.500 56.400 -0.122 0.000 0.800 265 E CB -0.196 29.434 29.700 -0.116 0.000 0.746 265 E HN 0.387 nan 8.360 nan 0.000 0.452 266 M N 0.102 119.571 119.600 -0.219 0.000 2.175 266 M HA -0.036 4.445 4.480 0.001 0.000 0.264 266 M C 2.459 178.694 176.300 -0.109 0.000 1.063 266 M CA 0.937 56.145 55.300 -0.153 0.000 1.119 266 M CB -0.826 31.724 32.600 -0.084 0.000 1.377 266 M HN 0.074 nan 8.290 nan 0.000 0.415 267 I N 0.636 121.086 120.570 -0.200 0.000 2.286 267 I HA -0.283 3.887 4.170 0.001 0.000 0.248 267 I C 2.883 178.996 176.117 -0.007 0.000 1.115 267 I CA 1.737 62.903 61.300 -0.223 0.000 1.392 267 I CB -0.731 36.944 38.000 -0.543 0.000 1.065 267 I HN 0.342 nan 8.210 nan 0.000 0.418 268 K N 0.722 121.136 120.400 0.023 0.000 2.147 268 K HA -0.139 4.182 4.320 0.001 0.000 0.205 268 K C 1.838 178.510 176.600 0.121 0.000 1.049 268 K CA 1.291 57.697 56.287 0.199 0.000 0.936 268 K CB -0.973 31.594 32.500 0.111 0.000 0.722 268 K HN 0.154 nan 8.250 nan 0.000 0.446 269 L N -0.428 120.817 121.223 0.037 0.000 2.072 269 L HA 0.069 4.410 4.340 0.001 0.000 0.205 269 L C 0.560 177.440 176.870 0.016 0.000 1.079 269 L CA 1.097 55.947 54.840 0.017 0.000 0.752 269 L CB 0.455 42.513 42.059 -0.001 0.000 0.906 269 L HN 0.163 nan 8.230 nan 0.000 0.436 270 V N 0.735 120.668 119.914 0.032 0.000 2.558 270 V HA 0.207 4.328 4.120 0.001 0.000 0.261 270 V C -1.597 174.562 176.094 0.108 0.000 0.958 270 V CA -0.782 61.554 62.300 0.061 0.000 0.852 270 V CB 1.339 33.203 31.823 0.069 0.000 1.067 270 V HN 0.045 nan 8.190 nan 0.000 0.468 271 P HA -0.164 nan 4.420 nan 0.000 0.219 271 P C 0.523 178.088 177.300 0.441 0.000 1.146 271 P CA 1.158 64.432 63.100 0.290 0.000 0.808 271 P CB 0.297 32.135 31.700 0.229 0.000 0.779 272 H N 0.319 119.545 119.070 0.260 0.000 2.726 272 H HA 0.392 4.948 4.556 0.001 0.000 0.244 272 H C -0.594 174.897 175.328 0.272 0.000 1.669 272 H CA -0.470 55.785 56.048 0.345 0.000 1.293 272 H CB -1.050 28.845 29.762 0.221 0.000 1.640 272 H HN -0.113 nan 8.280 nan 0.000 0.553 273 N N 2.385 121.130 118.700 0.075 0.000 2.621 273 N HA 0.012 4.752 4.740 0.001 0.000 0.271 273 N C 0.597 175.877 175.510 -0.383 0.000 1.181 273 N CA -0.405 52.577 53.050 -0.113 0.000 0.805 273 N CB 0.857 39.315 38.487 -0.049 0.000 1.351 273 N HN 0.633 nan 8.380 nan 0.000 0.539 274 E N 1.319 121.073 120.200 -0.744 0.000 2.130 274 E HA -0.177 4.173 4.350 0.001 0.000 0.196 274 E C 0.708 177.038 176.600 -0.449 0.000 0.998 274 E CA 1.465 57.328 56.400 -0.894 0.000 0.806 274 E CB 0.302 29.603 29.700 -0.665 0.000 0.738 274 E HN 0.612 nan 8.360 nan 0.000 0.459 275 S N 0.346 115.800 115.700 -0.410 0.000 2.359 275 S HA -0.210 4.260 4.470 0.001 0.000 0.224 275 S C 2.052 176.108 174.600 -0.907 0.000 1.035 275 S CA 1.143 59.033 58.200 -0.515 0.000 1.018 275 S CB -0.345 62.584 63.200 -0.450 0.000 0.876 275 S HN 0.497 nan 8.310 nan 0.000 0.448 276 A N 0.585 122.733 122.820 -1.119 0.000 1.883 276 A HA -0.139 4.181 4.320 0.001 0.000 0.217 276 A C 1.880 179.046 177.584 -0.697 0.000 1.186 276 A CA 1.482 52.711 52.037 -1.345 0.000 0.624 276 A CB -1.128 17.328 19.000 -0.906 0.000 0.822 276 A HN 0.676 nan 8.150 nan 0.000 0.444 277 W N 0.235 121.285 121.300 -0.418 0.000 2.363 277 W HA -0.115 4.546 4.660 0.001 0.000 0.296 277 W C 2.103 178.562 176.519 -0.099 0.000 1.212 277 W CA 1.107 58.343 57.345 -0.181 0.000 1.260 277 W CB -0.299 29.079 29.460 -0.138 0.000 1.131 277 W HN 0.323 nan 8.180 nan 0.000 0.530 278 N N -0.861 117.845 118.700 0.010 0.000 2.166 278 N HA -0.224 4.516 4.740 0.001 0.000 0.186 278 N C 1.358 176.870 175.510 0.003 0.000 1.019 278 N CA 1.362 54.411 53.050 -0.002 0.000 0.856 278 N CB -1.015 37.433 38.487 -0.065 0.000 0.993 278 N HN 0.210 nan 8.380 nan 0.000 0.426 279 Y N 1.144 121.337 120.300 -0.178 0.000 2.163 279 Y HA -0.090 4.461 4.550 0.001 0.000 0.288 279 Y C 2.188 178.072 175.900 -0.027 0.000 1.136 279 Y CA 0.947 59.001 58.100 -0.078 0.000 1.147 279 Y CB -0.645 37.785 38.460 -0.051 0.000 0.987 279 Y HN -0.003 nan 8.280 nan 0.000 0.509 280 L N 1.251 122.459 121.223 -0.024 0.000 1.990 280 L HA -0.228 4.112 4.340 0.001 0.000 0.213 280 L C 2.428 179.349 176.870 0.084 0.000 1.072 280 L CA 2.455 57.279 54.840 -0.026 0.000 0.755 280 L CB -0.994 41.038 42.059 -0.046 0.000 0.889 280 L HN 0.289 nan 8.230 nan 0.000 0.432 281 K N -1.106 119.433 120.400 0.232 0.000 2.097 281 K HA -0.088 4.232 4.320 0.001 0.000 0.205 281 K C 1.997 178.540 176.600 -0.095 0.000 1.050 281 K CA 1.144 57.469 56.287 0.065 0.000 0.938 281 K CB -0.550 31.896 32.500 -0.091 0.000 0.718 281 K HN 0.500 nan 8.250 nan 0.000 0.442 282 G N 2.136 110.856 108.800 -0.132 0.000 2.446 282 G HA2 -0.242 3.719 3.960 0.001 0.000 0.217 282 G HA3 -0.242 3.719 3.960 0.001 0.000 0.217 282 G C 1.458 176.198 174.900 -0.266 0.000 1.168 282 G CA 1.165 46.147 45.100 -0.196 0.000 0.771 282 G HN 0.534 nan 8.290 nan 0.000 0.551 283 I N -2.247 118.081 120.570 -0.404 0.000 3.291 283 I HA 0.281 4.451 4.170 0.001 0.000 0.279 283 I C 1.840 177.774 176.117 -0.305 0.000 1.294 283 I CA 0.688 61.681 61.300 -0.511 0.000 1.428 283 I CB -0.031 37.478 38.000 -0.819 0.000 1.070 283 I HN 0.110 nan 8.210 nan 0.000 0.478 284 L N 0.600 121.705 121.223 -0.197 0.000 2.685 284 L HA 0.080 4.421 4.340 0.001 0.000 0.235 284 L C 2.649 179.500 176.870 -0.031 0.000 1.070 284 L CA 0.340 55.107 54.840 -0.122 0.000 0.888 284 L CB -0.340 41.641 42.059 -0.130 0.000 1.203 284 L HN 0.264 nan 8.230 nan 0.000 0.499 285 Q N 0.566 120.324 119.800 -0.069 0.000 2.152 285 Q HA -0.273 4.067 4.340 0.001 0.000 0.206 285 Q C 0.829 176.820 176.000 -0.015 0.000 0.985 285 Q CA 2.228 57.997 55.803 -0.057 0.000 0.863 285 Q CB -0.230 28.451 28.738 -0.095 0.000 0.904 285 Q HN 0.386 nan 8.270 nan 0.000 0.422 286 D N 0.188 120.581 120.400 -0.013 0.000 2.323 286 D HA -0.026 4.614 4.640 0.001 0.000 0.209 286 D C 1.863 178.187 176.300 0.041 0.000 0.973 286 D CA 0.475 54.481 54.000 0.009 0.000 0.874 286 D CB 0.093 40.895 40.800 0.003 0.000 0.930 286 D HN 0.374 nan 8.370 nan 0.000 0.521 287 R N 0.316 120.860 120.500 0.075 0.000 2.153 287 R HA 0.197 4.537 4.340 0.001 0.000 0.218 287 R C 0.962 177.342 176.300 0.133 0.000 1.072 287 R CA 0.754 56.933 56.100 0.132 0.000 0.990 287 R CB 0.025 30.475 30.300 0.250 0.000 0.889 287 R HN 0.059 nan 8.270 nan 0.000 0.452 288 G N 1.412 110.297 108.800 0.142 0.000 2.949 288 G HA2 -0.103 3.858 3.960 0.001 0.000 0.658 288 G HA3 -0.103 3.858 3.960 0.001 0.000 0.658 288 G C 0.287 175.297 174.900 0.183 0.000 1.194 288 G CA -0.657 44.506 45.100 0.104 0.000 1.204 288 G HN 0.094 nan 8.290 nan 0.000 0.524 289 L N 1.370 122.681 121.223 0.147 0.000 2.129 289 L HA -0.168 4.172 4.340 0.001 0.000 0.212 289 L C 3.048 180.038 176.870 0.201 0.000 1.087 289 L CA 2.218 57.181 54.840 0.204 0.000 0.757 289 L CB -0.418 41.676 42.059 0.057 0.000 0.896 289 L HN 0.834 nan 8.230 nan 0.000 0.434 290 S N -0.567 115.190 115.700 0.096 0.000 2.515 290 S HA -0.115 4.356 4.470 0.001 0.000 0.231 290 S C 1.860 176.458 174.600 -0.003 0.000 0.987 290 S CA 0.343 58.577 58.200 0.057 0.000 0.936 290 S CB -0.273 62.949 63.200 0.037 0.000 0.766 290 S HN 0.407 nan 8.310 nan 0.000 0.528 291 R N -0.212 120.231 120.500 -0.095 0.000 2.323 291 R HA 0.141 4.482 4.340 0.001 0.000 0.198 291 R C -0.532 175.420 176.300 -0.580 0.000 0.988 291 R CA 0.430 56.322 56.100 -0.348 0.000 1.041 291 R CB -0.072 29.937 30.300 -0.485 0.000 0.926 291 R HN 0.518 nan 8.270 nan 0.000 0.476 292 Y N 0.505 120.828 120.300 0.038 0.000 2.915 292 Y HA 0.229 4.780 4.550 0.001 0.000 0.350 292 Y C -1.515 174.405 175.900 0.034 0.000 1.061 292 Y CA -2.743 55.380 58.100 0.037 0.000 1.179 292 Y CB 0.862 39.350 38.460 0.047 0.000 1.180 292 Y HN -0.037 nan 8.280 nan 0.000 0.605 293 P HA -0.212 nan 4.420 nan 0.000 0.216 293 P C 0.689 178.032 177.300 0.072 0.000 1.150 293 P CA 1.591 64.730 63.100 0.066 0.000 0.843 293 P CB 0.608 32.328 31.700 0.032 0.000 0.787 294 N N -0.366 118.382 118.700 0.080 0.000 2.331 294 N HA -0.082 4.659 4.740 0.001 0.000 0.180 294 N C 1.822 177.360 175.510 0.048 0.000 1.019 294 N CA 0.454 53.539 53.050 0.057 0.000 0.881 294 N CB -1.003 37.516 38.487 0.053 0.000 0.972 294 N HN 0.127 nan 8.380 nan 0.000 0.435 295 L N 0.834 122.102 121.223 0.075 0.000 2.027 295 L HA -0.036 4.305 4.340 0.001 0.000 0.206 295 L C 2.005 178.883 176.870 0.014 0.000 1.074 295 L CA 1.117 55.975 54.840 0.031 0.000 0.745 295 L CB -0.864 41.234 42.059 0.065 0.000 0.898 295 L HN 0.062 nan 8.230 nan 0.000 0.433 296 L N 0.025 121.279 121.223 0.051 0.000 1.990 296 L HA -0.281 4.059 4.340 0.001 0.000 0.213 296 L C 2.105 178.984 176.870 0.015 0.000 1.072 296 L CA 2.283 57.139 54.840 0.027 0.000 0.755 296 L CB -1.261 40.823 42.059 0.042 0.000 0.889 296 L HN 0.478 nan 8.230 nan 0.000 0.432 297 N N -1.305 117.410 118.700 0.025 0.000 2.142 297 N HA -0.233 4.508 4.740 0.001 0.000 0.186 297 N C 1.839 177.349 175.510 0.000 0.000 1.023 297 N CA 1.092 54.153 53.050 0.019 0.000 0.852 297 N CB -0.156 38.344 38.487 0.022 0.000 0.998 297 N HN 0.505 nan 8.380 nan 0.000 0.424 298 Q N 0.866 120.659 119.800 -0.010 0.000 2.135 298 Q HA -0.085 4.256 4.340 0.001 0.000 0.204 298 Q C 1.922 177.899 176.000 -0.040 0.000 0.981 298 Q CA 1.056 56.840 55.803 -0.032 0.000 0.856 298 Q CB 0.091 28.803 28.738 -0.043 0.000 0.902 298 Q HN 0.402 nan 8.270 nan 0.000 0.425 299 L N -0.270 120.931 121.223 -0.037 0.000 2.072 299 L HA -0.158 4.182 4.340 0.001 0.000 0.205 299 L C 2.220 179.090 176.870 0.001 0.000 1.079 299 L CA 0.691 55.520 54.840 -0.018 0.000 0.752 299 L CB -0.330 41.706 42.059 -0.040 0.000 0.906 299 L HN 0.299 nan 8.230 nan 0.000 0.436 300 L N -0.281 120.942 121.223 0.000 0.000 2.187 300 L HA -0.233 4.108 4.340 0.001 0.000 0.213 300 L C 1.957 178.831 176.870 0.007 0.000 1.100 300 L CA 0.907 55.754 54.840 0.012 0.000 0.765 300 L CB -0.514 41.562 42.059 0.028 0.000 0.904 300 L HN 0.306 nan 8.230 nan 0.000 0.437 301 D N -0.279 120.117 120.400 -0.007 0.000 2.234 301 D HA -0.064 4.577 4.640 0.001 0.000 0.205 301 D C 2.340 178.621 176.300 -0.032 0.000 0.962 301 D CA 0.873 54.861 54.000 -0.018 0.000 0.855 301 D CB 0.098 40.879 40.800 -0.031 0.000 0.951 301 D HN 0.296 nan 8.370 nan 0.000 0.500 302 L N 0.406 121.608 121.223 -0.034 0.000 2.240 302 L HA -0.094 4.247 4.340 0.001 0.000 0.211 302 L C 2.504 179.400 176.870 0.043 0.000 1.106 302 L CA 0.538 55.353 54.840 -0.041 0.000 0.793 302 L CB -0.244 41.814 42.059 -0.002 0.000 0.927 302 L HN -0.010 nan 8.230 nan 0.000 0.446 303 Q N 0.476 120.299 119.800 0.038 0.000 2.133 303 Q HA -0.243 4.098 4.340 0.001 0.000 0.208 303 Q C -0.445 175.582 176.000 0.044 0.000 0.991 303 Q CA 2.305 58.130 55.803 0.037 0.000 0.867 303 Q CB -0.727 28.020 28.738 0.015 0.000 0.911 303 Q HN 0.306 nan 8.270 nan 0.000 0.417 304 P HA -0.198 nan 4.420 nan 0.000 0.214 304 P C 1.233 178.574 177.300 0.068 0.000 1.163 304 P CA 2.381 65.506 63.100 0.040 0.000 0.889 304 P CB -0.055 31.663 31.700 0.030 0.000 0.790 305 S N -2.608 113.164 115.700 0.121 0.000 2.559 305 S HA -0.017 4.454 4.470 0.001 0.000 0.212 305 S C 1.439 176.175 174.600 0.227 0.000 0.994 305 S CA 0.116 58.424 58.200 0.181 0.000 0.903 305 S CB -1.521 61.839 63.200 0.267 0.000 0.861 305 S HN 0.087 nan 8.310 nan 0.000 0.601 306 H N 2.458 121.559 119.070 0.053 0.000 2.898 306 H HA 0.488 5.044 4.556 0.001 0.000 0.291 306 H C 0.608 176.000 175.328 0.106 0.000 1.101 306 H CA -0.071 56.029 56.048 0.088 0.000 1.210 306 H CB -1.139 28.683 29.762 0.101 0.000 1.278 306 H HN 0.351 nan 8.280 nan 0.000 0.640 307 S N 0.832 116.628 115.700 0.159 0.000 2.584 307 S HA 0.415 4.885 4.470 0.001 0.000 0.270 307 S C 0.312 174.951 174.600 0.064 0.000 1.346 307 S CA 0.083 58.331 58.200 0.079 0.000 1.018 307 S CB 0.341 63.555 63.200 0.025 0.000 0.899 307 S HN 0.608 nan 8.310 nan 0.000 0.542 308 S N 2.120 117.805 115.700 -0.026 0.000 2.597 308 S HA 0.431 4.902 4.470 0.001 0.000 0.274 308 S C -2.700 171.739 174.600 -0.268 0.000 1.132 308 S CA -0.898 57.263 58.200 -0.065 0.000 0.835 308 S CB 1.271 64.507 63.200 0.061 0.000 1.092 308 S HN 0.464 nan 8.310 nan 0.000 0.457 309 P HA -0.078 nan 4.420 nan 0.000 0.220 309 P C 0.966 177.967 177.300 -0.498 0.000 1.148 309 P CA 1.196 64.032 63.100 -0.440 0.000 0.803 309 P CB -0.294 31.156 31.700 -0.416 0.000 0.782 310 Y N -0.189 119.855 120.300 -0.427 0.000 2.200 310 Y HA -0.101 4.449 4.550 0.001 0.000 0.290 310 Y C 2.823 178.110 175.900 -1.022 0.000 1.137 310 Y CA 0.305 57.987 58.100 -0.697 0.000 1.163 310 Y CB -0.983 36.858 38.460 -1.030 0.000 0.988 310 Y HN -0.137 nan 8.280 nan 0.000 0.518 311 L N -0.133 120.481 121.223 -1.015 0.000 2.027 311 L HA -0.209 4.132 4.340 0.001 0.000 0.206 311 L C 2.098 178.748 176.870 -0.366 0.000 1.074 311 L CA 1.166 55.472 54.840 -0.889 0.000 0.745 311 L CB -0.334 41.468 42.059 -0.428 0.000 0.898 311 L HN 0.195 nan 8.230 nan 0.000 0.433 312 I N 0.719 121.105 120.570 -0.307 0.000 2.208 312 I HA -0.273 3.898 4.170 0.001 0.000 0.245 312 I C 2.874 178.847 176.117 -0.239 0.000 1.097 312 I CA 1.598 62.752 61.300 -0.243 0.000 1.363 312 I CB -1.917 35.906 38.000 -0.294 0.000 1.051 312 I HN 0.339 nan 8.210 nan 0.000 0.413 313 A N 0.239 122.903 122.820 -0.259 0.000 1.969 313 A HA -0.221 4.099 4.320 0.001 0.000 0.218 313 A C 2.331 179.902 177.584 -0.023 0.000 1.169 313 A CA 1.074 53.024 52.037 -0.145 0.000 0.635 313 A CB -1.016 18.020 19.000 0.059 0.000 0.810 313 A HN 0.375 nan 8.150 nan 0.000 0.445 314 F N 0.358 120.213 119.950 -0.159 0.000 2.134 314 F HA -0.140 4.388 4.527 0.001 0.000 0.299 314 F C 1.962 177.689 175.800 -0.120 0.000 1.097 314 F CA 1.549 59.505 58.000 -0.074 0.000 1.264 314 F CB -0.075 38.916 39.000 -0.014 0.000 1.001 314 F HN 0.145 nan 8.300 nan 0.000 0.479 315 L N -0.839 120.428 121.223 0.073 0.000 2.017 315 L HA -0.238 4.103 4.340 0.001 0.000 0.208 315 L C 2.326 179.022 176.870 -0.291 0.000 1.073 315 L CA 0.930 55.661 54.840 -0.182 0.000 0.745 315 L CB -0.898 41.044 42.059 -0.195 0.000 0.894 315 L HN -0.023 nan 8.230 nan 0.000 0.432 316 V N -0.154 119.699 119.914 -0.102 0.000 2.332 316 V HA -0.318 3.802 4.120 0.001 0.000 0.248 316 V C 2.105 178.195 176.094 -0.006 0.000 1.055 316 V CA 1.979 64.284 62.300 0.008 0.000 1.038 316 V CB -0.558 31.263 31.823 -0.003 0.000 0.651 316 V HN 0.458 nan 8.190 nan 0.000 0.450 317 D N -0.259 120.104 120.400 -0.063 0.000 2.144 317 D HA -0.074 4.566 4.640 0.001 0.000 0.200 317 D C 2.103 178.341 176.300 -0.103 0.000 0.978 317 D CA 1.135 55.079 54.000 -0.093 0.000 0.833 317 D CB -0.090 40.590 40.800 -0.200 0.000 0.961 317 D HN 0.400 nan 8.370 nan 0.000 0.470 318 I N 0.094 120.582 120.570 -0.138 0.000 2.142 318 I HA -0.296 3.874 4.170 0.001 0.000 0.240 318 I C 2.241 178.330 176.117 -0.046 0.000 1.078 318 I CA 1.088 62.330 61.300 -0.097 0.000 1.343 318 I CB -0.375 37.548 38.000 -0.129 0.000 1.046 318 I HN 0.049 nan 8.210 nan 0.000 0.405 319 Y N 0.640 120.940 120.300 0.000 0.000 2.207 319 Y HA -0.309 4.241 4.550 0.001 0.000 0.287 319 Y C 2.712 178.567 175.900 -0.075 0.000 1.156 319 Y CA 1.250 59.328 58.100 -0.036 0.000 1.182 319 Y CB -0.231 38.201 38.460 -0.048 0.000 0.979 319 Y HN 0.252 nan 8.280 nan 0.000 0.521 320 E N 0.487 120.731 120.200 0.074 0.000 2.106 320 E HA -0.256 4.094 4.350 0.001 0.000 0.192 320 E C 1.632 178.228 176.600 -0.006 0.000 0.984 320 E CA 1.361 57.753 56.400 -0.013 0.000 0.806 320 E CB -0.092 29.607 29.700 -0.002 0.000 0.750 320 E HN 0.357 nan 8.360 nan 0.000 0.458 321 D N -0.131 120.276 120.400 0.012 0.000 2.144 321 D HA -0.161 4.480 4.640 0.001 0.000 0.199 321 D C 1.997 178.315 176.300 0.029 0.000 0.984 321 D CA 1.225 55.237 54.000 0.020 0.000 0.834 321 D CB 0.017 40.827 40.800 0.017 0.000 0.955 321 D HN 0.218 nan 8.370 nan 0.000 0.465 322 M N -0.447 119.178 119.600 0.041 0.000 2.065 322 M HA -0.150 4.331 4.480 0.001 0.000 0.259 322 M C 2.374 178.684 176.300 0.017 0.000 1.069 322 M CA 1.138 56.464 55.300 0.044 0.000 1.110 322 M CB -0.381 32.271 32.600 0.085 0.000 1.328 322 M HN 0.084 nan 8.290 nan 0.000 0.405 323 L N -0.319 120.883 121.223 -0.036 0.000 2.081 323 L HA -0.241 4.100 4.340 0.001 0.000 0.212 323 L C 2.336 179.250 176.870 0.072 0.000 1.080 323 L CA 1.321 56.104 54.840 -0.095 0.000 0.754 323 L CB -0.667 41.076 42.059 -0.527 0.000 0.893 323 L HN 0.320 nan 8.230 nan 0.000 0.433 324 E N 0.217 120.469 120.200 0.087 0.000 2.150 324 E HA -0.120 4.231 4.350 0.001 0.000 0.193 324 E C 0.773 177.419 176.600 0.077 0.000 0.985 324 E CA 0.717 57.194 56.400 0.128 0.000 0.814 324 E CB 0.175 29.928 29.700 0.087 0.000 0.752 324 E HN 0.371 nan 8.360 nan 0.000 0.466 325 N N 0.938 119.669 118.700 0.051 0.000 2.920 325 N HA 0.027 4.768 4.740 0.001 0.000 0.310 325 N C -0.707 174.821 175.510 0.031 0.000 1.384 325 N CA 0.681 53.751 53.050 0.034 0.000 1.083 325 N CB 0.555 39.055 38.487 0.021 0.000 1.389 325 N HN 0.196 nan 8.380 nan 0.000 0.521 326 Q N -0.432 119.393 119.800 0.042 0.000 2.402 326 Q HA -0.208 4.132 4.340 0.001 0.000 0.370 326 Q C 0.858 176.871 176.000 0.023 0.000 1.334 326 Q CA 1.058 56.883 55.803 0.035 0.000 1.151 326 Q CB -2.865 25.888 28.738 0.025 0.000 1.324 326 Q HN 0.725 nan 8.270 nan 0.000 0.332 327 C N -0.409 118.904 119.300 0.022 0.000 2.480 327 C HA 0.801 5.261 4.460 0.001 0.000 0.344 327 C C 0.168 175.163 174.990 0.008 0.000 1.380 327 C CA -0.807 58.220 59.018 0.015 0.000 2.386 327 C CB 1.146 28.896 27.740 0.017 0.000 2.210 327 C HN 0.736 nan 8.230 nan 0.000 0.640 328 D N 1.469 121.872 120.400 0.005 0.000 2.255 328 D HA 0.292 4.933 4.640 0.001 0.000 0.249 328 D C 0.006 176.301 176.300 -0.008 0.000 1.078 328 D CA 0.527 54.527 54.000 -0.000 0.000 0.896 328 D CB 0.367 41.167 40.800 0.000 0.000 1.194 328 D HN 0.678 nan 8.370 nan 0.000 0.429 329 N N 1.560 120.253 118.700 -0.012 0.000 2.816 329 N HA -0.198 4.543 4.740 0.001 0.000 0.247 329 N C 1.003 176.493 175.510 -0.033 0.000 1.100 329 N CA 0.466 53.502 53.050 -0.023 0.000 0.687 329 N CB -0.882 37.588 38.487 -0.029 0.000 1.003 329 N HN 0.546 nan 8.380 nan 0.000 0.554 330 K N 1.125 121.513 120.400 -0.021 0.000 2.032 330 K HA -0.253 4.067 4.320 0.001 0.000 0.218 330 K C 1.655 178.230 176.600 -0.042 0.000 1.054 330 K CA 2.256 58.530 56.287 -0.022 0.000 0.941 330 K CB -0.097 32.408 32.500 0.008 0.000 0.720 330 K HN 0.222 nan 8.250 nan 0.000 0.449 331 E N 0.514 120.695 120.200 -0.031 0.000 2.204 331 E HA -0.191 4.159 4.350 0.001 0.000 0.195 331 E C 1.431 177.990 176.600 -0.068 0.000 0.990 331 E CA 1.707 58.084 56.400 -0.039 0.000 0.821 331 E CB -0.203 29.482 29.700 -0.026 0.000 0.750 331 E HN 0.413 nan 8.360 nan 0.000 0.477 332 D N -0.955 119.400 120.400 -0.075 0.000 2.123 332 D HA -0.108 4.532 4.640 0.001 0.000 0.200 332 D C 1.639 177.837 176.300 -0.169 0.000 0.976 332 D CA 0.895 54.835 54.000 -0.101 0.000 0.831 332 D CB 0.063 40.815 40.800 -0.080 0.000 0.974 332 D HN 0.135 nan 8.370 nan 0.000 0.469 333 I N 0.537 120.999 120.570 -0.180 0.000 2.202 333 I HA -0.143 4.028 4.170 0.001 0.000 0.242 333 I C 2.370 178.308 176.117 -0.298 0.000 1.091 333 I CA 0.577 61.703 61.300 -0.291 0.000 1.368 333 I CB -1.170 36.727 38.000 -0.171 0.000 1.058 333 I HN 0.204 nan 8.210 nan 0.000 0.410 334 L N 1.681 122.791 121.223 -0.187 0.000 2.081 334 L HA -0.215 4.125 4.340 0.001 0.000 0.212 334 L C 2.071 178.855 176.870 -0.142 0.000 1.080 334 L CA 1.920 56.668 54.840 -0.154 0.000 0.754 334 L CB -0.866 41.135 42.059 -0.096 0.000 0.893 334 L HN 0.229 nan 8.230 nan 0.000 0.433 335 N N -0.146 118.467 118.700 -0.145 0.000 2.216 335 N HA -0.147 4.593 4.740 0.001 0.000 0.183 335 N C 1.777 177.191 175.510 -0.161 0.000 1.017 335 N CA 1.227 54.203 53.050 -0.124 0.000 0.861 335 N CB -0.138 38.288 38.487 -0.101 0.000 0.986 335 N HN 0.463 nan 8.380 nan 0.000 0.428 336 K N 0.865 121.100 120.400 -0.274 0.000 2.097 336 K HA 0.025 4.345 4.320 0.001 0.000 0.206 336 K C 2.057 178.522 176.600 -0.224 0.000 1.049 336 K CA 1.103 57.182 56.287 -0.348 0.000 0.933 336 K CB -0.035 32.004 32.500 -0.769 0.000 0.717 336 K HN 0.104 nan 8.250 nan 0.000 0.442 337 A N 1.353 124.051 122.820 -0.204 0.000 1.855 337 A HA -0.129 4.192 4.320 0.001 0.000 0.215 337 A C 2.095 179.664 177.584 -0.024 0.000 1.191 337 A CA 1.215 53.254 52.037 0.003 0.000 0.613 337 A CB -0.733 18.268 19.000 0.002 0.000 0.829 337 A HN 0.154 nan 8.150 nan 0.000 0.442 338 L N -0.652 120.538 121.223 -0.054 0.000 2.079 338 L HA -0.232 4.109 4.340 0.001 0.000 0.210 338 L C 2.661 179.504 176.870 -0.045 0.000 1.081 338 L CA 1.833 56.648 54.840 -0.042 0.000 0.752 338 L CB -0.583 41.450 42.059 -0.044 0.000 0.896 338 L HN 0.601 nan 8.230 nan 0.000 0.433 339 E N 0.654 120.820 120.200 -0.056 0.000 2.077 339 E HA -0.223 4.128 4.350 0.001 0.000 0.193 339 E C 2.352 178.917 176.600 -0.059 0.000 0.989 339 E CA 1.106 57.475 56.400 -0.053 0.000 0.800 339 E CB 0.016 29.681 29.700 -0.057 0.000 0.746 339 E HN 0.486 nan 8.360 nan 0.000 0.452 340 L N 0.064 121.253 121.223 -0.057 0.000 2.109 340 L HA -0.185 4.156 4.340 0.001 0.000 0.207 340 L C 2.758 179.518 176.870 -0.184 0.000 1.086 340 L CA 0.613 55.392 54.840 -0.102 0.000 0.760 340 L CB -0.323 41.699 42.059 -0.061 0.000 0.910 340 L HN 0.357 nan 8.230 nan 0.000 0.437 341 C N 0.030 119.252 119.300 -0.131 0.000 2.413 341 C HA -0.207 4.253 4.460 0.001 0.000 0.276 341 C C 2.784 177.726 174.990 -0.081 0.000 1.236 341 C CA 1.294 60.243 59.018 -0.114 0.000 1.735 341 C CB -0.657 27.093 27.740 0.016 0.000 2.031 341 C HN 0.568 nan 8.230 nan 0.000 0.474 342 E N 0.619 120.789 120.200 -0.050 0.000 2.153 342 E HA -0.157 4.193 4.350 0.001 0.000 0.194 342 E C 1.880 178.447 176.600 -0.056 0.000 0.988 342 E CA 1.169 57.552 56.400 -0.029 0.000 0.811 342 E CB -0.160 29.526 29.700 -0.022 0.000 0.746 342 E HN 0.633 nan 8.360 nan 0.000 0.466 343 I N 0.461 120.973 120.570 -0.096 0.000 2.252 343 I HA -0.264 3.906 4.170 0.001 0.000 0.245 343 I C 2.325 178.354 176.117 -0.147 0.000 1.102 343 I CA 0.768 62.004 61.300 -0.106 0.000 1.385 343 I CB -0.233 37.698 38.000 -0.115 0.000 1.064 343 I HN 0.212 nan 8.210 nan 0.000 0.414 344 L N 0.676 121.739 121.223 -0.266 0.000 1.989 344 L HA -0.232 4.109 4.340 0.001 0.000 0.211 344 L C 2.880 179.672 176.870 -0.129 0.000 1.071 344 L CA 1.654 56.260 54.840 -0.389 0.000 0.749 344 L CB -0.717 40.705 42.059 -1.061 0.000 0.890 344 L HN 0.240 nan 8.230 nan 0.000 0.431 345 A N -0.548 122.267 122.820 -0.008 0.000 1.933 345 A HA -0.251 4.069 4.320 0.001 0.000 0.218 345 A C 2.391 180.020 177.584 0.074 0.000 1.175 345 A CA 2.015 54.139 52.037 0.144 0.000 0.628 345 A CB -0.385 18.715 19.000 0.168 0.000 0.814 345 A HN 0.346 nan 8.150 nan 0.000 0.444 346 K N -1.871 118.542 120.400 0.021 0.000 2.211 346 K HA -0.004 4.317 4.320 0.001 0.000 0.201 346 K C 1.262 177.860 176.600 -0.003 0.000 1.052 346 K CA 1.103 57.396 56.287 0.010 0.000 0.973 346 K CB 0.155 32.654 32.500 -0.002 0.000 0.766 346 K HN 0.419 nan 8.250 nan 0.000 0.466 347 E N -0.900 119.286 120.200 -0.023 0.000 2.717 347 E HA 0.045 4.396 4.350 0.001 0.000 0.204 347 E C 1.491 178.066 176.600 -0.041 0.000 0.911 347 E CA 0.097 56.479 56.400 -0.030 0.000 1.370 347 E CB 0.461 30.138 29.700 -0.039 0.000 1.315 347 E HN 0.026 nan 8.360 nan 0.000 0.643 348 K N 0.860 121.216 120.400 -0.073 0.000 2.243 348 K HA 0.016 4.337 4.320 0.001 0.000 0.201 348 K C 0.359 176.914 176.600 -0.076 0.000 1.051 348 K CA 0.804 57.034 56.287 -0.095 0.000 0.970 348 K CB 0.367 32.774 32.500 -0.155 0.000 0.755 348 K HN -0.039 nan 8.250 nan 0.000 0.465 349 D N 0.442 120.826 120.400 -0.028 0.000 3.100 349 D HA 0.022 4.663 4.640 0.001 0.000 0.350 349 D C 0.737 177.135 176.300 0.163 0.000 1.310 349 D CA 0.050 54.097 54.000 0.079 0.000 0.741 349 D CB 0.264 41.172 40.800 0.180 0.000 1.248 349 D HN 0.063 nan 8.370 nan 0.000 0.527 350 T N -1.618 112.991 114.554 0.091 0.000 2.778 350 T HA -0.223 4.128 4.350 0.001 0.000 0.269 350 T C 2.054 176.816 174.700 0.105 0.000 1.050 350 T CA 0.704 62.861 62.100 0.095 0.000 1.137 350 T CB -0.264 68.634 68.868 0.050 0.000 0.860 350 T HN 0.417 nan 8.240 nan 0.000 0.468 351 I N 0.255 120.880 120.570 0.090 0.000 2.567 351 I HA -0.024 4.147 4.170 0.001 0.000 0.257 351 I C 2.306 178.469 176.117 0.076 0.000 1.184 351 I CA 1.017 62.358 61.300 0.067 0.000 1.451 351 I CB -0.025 38.004 38.000 0.048 0.000 1.089 351 I HN 0.126 nan 8.210 nan 0.000 0.441 352 R N 0.207 120.790 120.500 0.138 0.000 2.466 352 R HA 0.031 4.372 4.340 0.001 0.000 0.279 352 R C 1.754 178.181 176.300 0.213 0.000 0.976 352 R CA -0.150 56.019 56.100 0.114 0.000 1.081 352 R CB 0.176 30.501 30.300 0.042 0.000 1.215 352 R HN 0.240 nan 8.270 nan 0.000 0.546 353 K N 1.377 121.906 120.400 0.215 0.000 2.032 353 K HA -0.256 4.065 4.320 0.001 0.000 0.218 353 K C 1.159 177.865 176.600 0.177 0.000 1.054 353 K CA 1.898 58.309 56.287 0.207 0.000 0.941 353 K CB 0.157 32.731 32.500 0.124 0.000 0.720 353 K HN 0.065 nan 8.250 nan 0.000 0.449 354 E N -0.399 119.872 120.200 0.119 0.000 2.153 354 E HA -0.210 4.140 4.350 0.001 0.000 0.194 354 E C 1.897 178.568 176.600 0.119 0.000 0.988 354 E CA 1.122 57.580 56.400 0.097 0.000 0.811 354 E CB -0.357 29.375 29.700 0.053 0.000 0.746 354 E HN 0.523 nan 8.360 nan 0.000 0.466 355 Y N -0.223 120.056 120.300 -0.036 0.000 2.163 355 Y HA -0.195 4.356 4.550 0.001 0.000 0.288 355 Y C 2.006 177.881 175.900 -0.042 0.000 1.136 355 Y CA 1.517 59.555 58.100 -0.102 0.000 1.147 355 Y CB -0.656 37.601 38.460 -0.338 0.000 0.987 355 Y HN -0.013 nan 8.280 nan 0.000 0.509 356 W N 0.326 121.624 121.300 -0.003 0.000 2.363 356 W HA -0.123 4.538 4.660 0.001 0.000 0.296 356 W C 2.577 179.028 176.519 -0.114 0.000 1.212 356 W CA 1.089 58.360 57.345 -0.123 0.000 1.260 356 W CB -0.212 29.249 29.460 0.002 0.000 1.131 356 W HN -0.104 nan 8.180 nan 0.000 0.530 357 R N -0.669 119.935 120.500 0.173 0.000 2.092 357 R HA -0.205 4.135 4.340 0.001 0.000 0.231 357 R C 2.130 178.466 176.300 0.060 0.000 1.119 357 R CA 1.793 57.956 56.100 0.105 0.000 0.970 357 R CB -0.915 29.445 30.300 0.100 0.000 0.864 357 R HN 0.330 nan 8.270 nan 0.000 0.440 358 Y N 0.392 120.636 120.300 -0.094 0.000 2.200 358 Y HA -0.160 4.390 4.550 0.001 0.000 0.290 358 Y C 1.657 177.459 175.900 -0.165 0.000 1.137 358 Y CA 1.253 59.276 58.100 -0.127 0.000 1.163 358 Y CB -0.055 38.316 38.460 -0.148 0.000 0.988 358 Y HN -0.061 nan 8.280 nan 0.000 0.518 359 I N 0.680 120.962 120.570 -0.480 0.000 2.315 359 I HA -0.182 3.989 4.170 0.001 0.000 0.248 359 I C 2.636 178.613 176.117 -0.234 0.000 1.117 359 I CA 1.460 62.468 61.300 -0.487 0.000 1.404 359 I CB -1.938 35.873 38.000 -0.316 0.000 1.071 359 I HN 0.448 nan 8.210 nan 0.000 0.419 360 G N 0.920 109.659 108.800 -0.102 0.000 2.459 360 G HA2 -0.255 3.705 3.960 0.001 0.000 0.217 360 G HA3 -0.255 3.705 3.960 0.001 0.000 0.217 360 G C 1.856 176.713 174.900 -0.071 0.000 1.183 360 G CA 0.398 45.470 45.100 -0.047 0.000 0.776 360 G HN 0.303 nan 8.290 nan 0.000 0.552 361 R N 0.366 120.817 120.500 -0.083 0.000 2.127 361 R HA -0.040 4.300 4.340 0.001 0.000 0.238 361 R C 2.962 179.200 176.300 -0.103 0.000 1.134 361 R CA 1.327 57.387 56.100 -0.067 0.000 0.975 361 R CB -0.253 30.027 30.300 -0.033 0.000 0.865 361 R HN 0.334 nan 8.270 nan 0.000 0.447 362 S N 1.099 116.674 115.700 -0.208 0.000 2.368 362 S HA -0.053 4.418 4.470 0.001 0.000 0.224 362 S C 1.966 176.520 174.600 -0.077 0.000 1.029 362 S CA 0.902 58.977 58.200 -0.208 0.000 0.988 362 S CB -0.108 62.853 63.200 -0.399 0.000 0.838 362 S HN 0.205 nan 8.310 nan 0.000 0.462 363 L N 1.369 122.566 121.223 -0.044 0.000 2.046 363 L HA -0.172 4.169 4.340 0.001 0.000 0.208 363 L C 2.794 179.735 176.870 0.118 0.000 1.077 363 L CA 1.225 56.108 54.840 0.072 0.000 0.747 363 L CB -0.605 41.456 42.059 0.002 0.000 0.896 363 L HN 0.353 nan 8.230 nan 0.000 0.432 364 Q N -0.080 119.738 119.800 0.030 0.000 2.002 364 Q HA -0.226 4.114 4.340 0.001 0.000 0.204 364 Q C 2.301 178.316 176.000 0.024 0.000 0.988 364 Q CA 2.192 58.011 55.803 0.026 0.000 0.843 364 Q CB -0.304 28.433 28.738 -0.002 0.000 0.908 364 Q HN 0.590 nan 8.270 nan 0.000 0.420 365 S N -0.054 115.644 115.700 -0.004 0.000 2.595 365 S HA -0.083 4.387 4.470 0.001 0.000 0.235 365 S C 1.553 176.123 174.600 -0.049 0.000 0.974 365 S CA 1.111 59.298 58.200 -0.022 0.000 0.942 365 S CB 0.090 63.273 63.200 -0.028 0.000 0.766 365 S HN 0.093 nan 8.310 nan 0.000 0.536 366 K N 0.943 121.314 120.400 -0.047 0.000 2.348 366 K HA 0.196 4.517 4.320 0.001 0.000 0.194 366 K C -0.615 175.714 176.600 -0.451 0.000 1.052 366 K CA 0.438 56.591 56.287 -0.224 0.000 1.004 366 K CB 0.228 32.599 32.500 -0.215 0.000 0.873 366 K HN 0.564 nan 8.250 nan 0.000 0.523 367 H N -0.797 118.257 119.070 -0.027 0.000 2.607 367 H HA 0.546 5.102 4.556 0.001 0.000 0.248 367 H C -1.204 174.110 175.328 -0.024 0.000 1.355 367 H CA -0.531 55.504 56.048 -0.022 0.000 1.524 367 H CB 1.195 30.944 29.762 -0.021 0.000 1.563 367 H HN -0.061 nan 8.280 nan 0.000 0.509 368 S N 0.000 115.730 115.700 0.050 0.000 2.498 368 S HA 0.000 4.471 4.470 0.001 0.000 0.327 368 S CA 0.000 58.216 58.200 0.027 0.000 1.107 368 S CB 0.000 63.210 63.200 0.016 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517