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 2v2t_1_B DATA FIRST_RESID 38 DATA SEQUENCE DGPYLQILEQ PKQRGFRFRY VCEGPSHGGL PGASSEKNKK SYPQVKICNY DATA SEQUENCE VGPAKVIVQL VTNGKNIHLH AHSLVGKHcE DGVcTVTAGP KDMVVGFANL DATA SEQUENCE GILHVTKKKV FETLEARMTE ACIRGYNPGL LVHSDLAYLQ AEGGGDRQLT DATA SEQUENCE DREKEIIRQA AVQQTKEMDL SVVRLMFTAF LPDSTGSFTR RLEPVVSDAI DATA SEQUENCE YDSKAPNASN LKIVRMDRTA GCVTGGEEIY LLCDKVQKDD IQIRFYEEEE DATA SEQUENCE NGGVWEGFGD FSPTDVHRQF AIVFKTPKYK DVNITKPASV FVQLRRKSDL DATA SEQUENCE ETSEPKPFLY YPE 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 38 D HA 0.000 nan 4.640 nan 0.000 0.175 38 D C 0.000 176.301 176.300 0.002 0.000 2.045 38 D CA 0.000 53.956 54.000 -0.073 0.000 0.868 38 D CB 0.000 40.774 40.800 -0.044 0.000 0.688 39 G N 0.955 109.768 108.800 0.023 0.000 2.857 39 G HA2 0.601 4.560 3.960 -0.000 0.000 0.217 39 G HA3 0.601 4.560 3.960 -0.000 0.000 0.217 39 G C -2.808 172.197 174.900 0.175 0.000 1.357 39 G CA -1.203 43.944 45.100 0.080 0.000 1.033 39 G HN -0.126 nan 8.290 nan 0.000 0.571 40 P HA 0.300 nan 4.420 nan 0.000 0.267 40 P C -1.401 176.025 177.300 0.211 0.000 1.209 40 P CA 0.470 63.669 63.100 0.165 0.000 0.763 40 P CB 0.312 32.050 31.700 0.063 0.000 0.816 41 Y N 2.195 122.493 120.300 -0.003 0.000 2.581 41 Y HA 0.629 5.179 4.550 -0.000 0.000 0.337 41 Y C -1.691 174.200 175.900 -0.015 0.000 1.108 41 Y CA -1.859 56.228 58.100 -0.021 0.000 1.033 41 Y CB 0.218 38.670 38.460 -0.014 0.000 1.318 41 Y HN 0.143 nan 8.280 nan 0.000 0.459 42 L N 2.810 123.967 121.223 -0.111 0.000 2.479 42 L HA 0.658 4.998 4.340 -0.000 0.000 0.249 42 L C -0.563 176.200 176.870 -0.178 0.000 1.178 42 L CA -0.148 54.588 54.840 -0.174 0.000 0.811 42 L CB 1.272 43.292 42.059 -0.065 0.000 1.187 42 L HN 0.947 nan 8.230 nan 0.000 0.480 43 Q N 1.480 121.193 119.800 -0.144 0.000 2.541 43 Q HA 0.329 4.669 4.340 -0.000 0.000 0.259 43 Q C -1.922 174.032 176.000 -0.077 0.000 0.974 43 Q CA -0.490 55.273 55.803 -0.068 0.000 0.955 43 Q CB 1.079 29.750 28.738 -0.112 0.000 1.517 43 Q HN 0.632 nan 8.270 nan 0.000 0.412 44 I N 5.229 125.787 120.570 -0.020 0.000 2.441 44 I HA 0.076 4.246 4.170 -0.000 0.000 0.287 44 I C 0.905 177.003 176.117 -0.031 0.000 1.049 44 I CA -0.134 61.139 61.300 -0.046 0.000 1.381 44 I CB 0.858 38.885 38.000 0.046 0.000 1.409 44 I HN 0.722 nan 8.210 nan 0.000 0.523 45 L N 4.484 125.673 121.223 -0.056 0.000 2.187 45 L HA 0.182 4.522 4.340 -0.000 0.000 0.197 45 L C 0.906 177.775 176.870 -0.001 0.000 1.090 45 L CA 0.728 55.553 54.840 -0.025 0.000 0.781 45 L CB 0.082 42.120 42.059 -0.034 0.000 0.956 45 L HN 0.593 nan 8.230 nan 0.000 0.463 46 E N 0.579 120.779 120.200 0.000 0.000 2.182 46 E HA 0.156 4.506 4.350 -0.000 0.000 0.258 46 E C -0.707 175.915 176.600 0.037 0.000 0.879 46 E CA -0.575 55.839 56.400 0.023 0.000 0.754 46 E CB 1.085 30.805 29.700 0.034 0.000 1.162 46 E HN 0.068 nan 8.360 nan 0.000 0.419 47 Q N 3.620 123.448 119.800 0.047 0.000 2.492 47 Q HA 0.201 4.541 4.340 -0.000 0.000 0.238 47 Q C -2.047 173.987 176.000 0.057 0.000 1.045 47 Q CA -1.352 54.491 55.803 0.066 0.000 0.934 47 Q CB 0.414 29.186 28.738 0.057 0.000 1.276 47 Q HN 0.511 nan 8.270 nan 0.000 0.521 48 P HA 0.022 nan 4.420 nan 0.000 0.272 48 P C 0.237 177.550 177.300 0.021 0.000 1.230 48 P CA -0.117 62.997 63.100 0.023 0.000 0.788 48 P CB 0.808 32.510 31.700 0.004 0.000 0.949 49 K N 1.476 121.876 120.400 0.001 0.000 2.034 49 K HA -0.249 4.070 4.320 -0.000 0.000 0.214 49 K C 1.624 178.265 176.600 0.070 0.000 1.051 49 K CA 2.623 58.925 56.287 0.025 0.000 0.931 49 K CB -0.469 32.041 32.500 0.016 0.000 0.715 49 K HN 0.667 nan 8.250 nan 0.000 0.446 50 Q N -3.537 116.324 119.800 0.101 0.000 7.756 50 Q HA -0.163 4.176 4.340 -0.000 0.000 0.361 50 Q C -0.917 175.249 176.000 0.276 0.000 1.108 50 Q CA 1.141 57.050 55.803 0.176 0.000 0.531 50 Q CB -0.622 28.225 28.738 0.182 0.000 0.169 50 Q HN 0.266 nan 8.270 nan 0.000 0.885 51 R N -1.188 119.426 120.500 0.190 0.000 2.686 51 R HA 0.590 4.930 4.340 -0.000 0.000 0.283 51 R C -0.271 176.102 176.300 0.122 0.000 0.978 51 R CA 0.082 56.278 56.100 0.161 0.000 0.897 51 R CB 2.087 32.431 30.300 0.074 0.000 1.192 51 R HN 0.503 nan 8.270 nan 0.000 0.457 52 G N 1.831 110.699 108.800 0.113 0.000 2.226 52 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.176 52 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.176 52 G C -0.968 174.048 174.900 0.192 0.000 1.042 52 G CA -0.396 44.765 45.100 0.102 0.000 0.732 52 G HN 0.410 nan 8.290 nan 0.000 0.494 53 F N 0.883 120.845 119.950 0.020 0.000 2.574 53 F HA 0.723 5.250 4.527 -0.001 0.000 0.313 53 F C -0.155 175.669 175.800 0.040 0.000 1.130 53 F CA -1.560 56.477 58.000 0.060 0.000 0.936 53 F CB 1.379 40.456 39.000 0.129 0.000 1.219 53 F HN 0.011 nan 8.300 nan 0.000 0.445 54 R N 5.851 125.887 120.500 -0.774 0.000 2.216 54 R HA 0.264 4.603 4.340 -0.000 0.000 0.332 54 R C -0.802 175.217 176.300 -0.468 0.000 1.056 54 R CA -0.316 55.454 56.100 -0.549 0.000 0.901 54 R CB 0.307 30.382 30.300 -0.375 0.000 1.039 54 R HN 0.703 nan 8.270 nan 0.000 0.456 55 F N 5.290 125.061 119.950 -0.298 0.000 2.679 55 F HA 0.109 4.636 4.527 -0.000 0.000 0.351 55 F C 0.882 176.615 175.800 -0.111 0.000 1.279 55 F CA -0.687 57.215 58.000 -0.163 0.000 1.227 55 F CB 0.158 39.137 39.000 -0.035 0.000 1.623 55 F HN 0.113 nan 8.300 nan 0.000 0.666 56 R N 2.106 122.640 120.500 0.057 0.000 2.504 56 R HA -0.071 4.268 4.340 -0.000 0.000 0.291 56 R C -0.351 176.045 176.300 0.159 0.000 0.974 56 R CA 0.179 56.351 56.100 0.120 0.000 1.077 56 R CB -0.316 30.109 30.300 0.208 0.000 0.926 56 R HN 0.465 nan 8.270 nan 0.000 0.407 57 Y N 0.686 120.994 120.300 0.014 0.000 2.394 57 Y HA -0.165 4.385 4.550 -0.000 0.000 0.351 57 Y C 2.099 178.033 175.900 0.057 0.000 1.272 57 Y CA 0.453 58.564 58.100 0.019 0.000 1.508 57 Y CB 0.470 38.902 38.460 -0.046 0.000 1.369 57 Y HN 0.419 nan 8.280 nan 0.000 0.639 58 V N 1.815 121.863 119.914 0.224 0.000 2.255 58 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 58 V C 1.997 178.171 176.094 0.134 0.000 1.051 58 V CA 2.415 64.803 62.300 0.146 0.000 1.018 58 V CB -0.991 30.911 31.823 0.131 0.000 0.641 58 V HN 1.110 nan 8.190 nan 0.000 0.445 59 C N -0.038 119.354 119.300 0.154 0.000 2.430 59 C HA -0.005 4.455 4.460 -0.000 0.000 0.288 59 C C 2.266 177.310 174.990 0.091 0.000 1.448 59 C CA 0.876 59.953 59.018 0.097 0.000 1.784 59 C CB -1.914 25.868 27.740 0.069 0.000 1.776 59 C HN 0.724 nan 8.230 nan 0.000 0.547 60 E N 1.108 121.393 120.200 0.141 0.000 2.299 60 E HA 0.303 4.652 4.350 -0.000 0.000 0.193 60 E C 1.189 177.849 176.600 0.101 0.000 0.998 60 E CA 0.508 57.019 56.400 0.185 0.000 0.851 60 E CB -0.141 29.732 29.700 0.288 0.000 0.795 60 E HN 0.826 nan 8.360 nan 0.000 0.492 61 G N 2.829 111.656 108.800 0.045 0.000 3.445 61 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.680 61 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.680 61 G C -1.573 173.265 174.900 -0.104 0.000 0.972 61 G CA -0.280 44.786 45.100 -0.056 0.000 0.798 61 G HN -0.052 nan 8.290 nan 0.000 0.461 62 P HA -0.194 nan 4.420 nan 0.000 0.218 62 P C 1.413 178.709 177.300 -0.008 0.000 1.147 62 P CA 1.678 64.791 63.100 0.023 0.000 0.827 62 P CB -0.192 31.527 31.700 0.031 0.000 0.778 63 S N -1.154 114.483 115.700 -0.105 0.000 3.911 63 S HA -0.020 4.449 4.470 -0.000 0.000 0.188 63 S C 0.612 175.122 174.600 -0.149 0.000 1.147 63 S CA -0.044 58.097 58.200 -0.099 0.000 0.961 63 S CB -1.619 61.513 63.200 -0.114 0.000 1.582 63 S HN 0.377 nan 8.310 nan 0.000 0.458 64 H N -0.009 119.104 119.070 0.071 0.000 3.457 64 H HA 0.448 5.004 4.556 -0.001 0.000 0.255 64 H C 1.045 176.433 175.328 0.099 0.000 1.082 64 H CA -0.038 56.048 56.048 0.063 0.000 1.189 64 H CB 1.387 31.167 29.762 0.031 0.000 1.511 64 H HN 0.721 nan 8.280 nan 0.000 0.527 65 G N -0.774 108.195 108.800 0.282 0.000 2.320 65 G HA2 0.408 4.368 3.960 -0.000 0.000 0.296 65 G HA3 0.408 4.368 3.960 -0.000 0.000 0.296 65 G C -1.371 173.741 174.900 0.353 0.000 1.306 65 G CA -0.180 45.108 45.100 0.312 0.000 0.836 65 G HN 0.233 nan 8.290 nan 0.000 0.517 66 G N -0.368 108.621 108.800 0.314 0.000 2.737 66 G HA2 0.610 4.570 3.960 -0.000 0.000 0.290 66 G HA3 0.610 4.570 3.960 -0.000 0.000 0.290 66 G C -0.349 174.475 174.900 -0.127 0.000 1.482 66 G CA -0.607 44.595 45.100 0.170 0.000 1.017 66 G HN 0.947 nan 8.290 nan 0.000 0.529 67 L N 4.957 125.874 121.223 -0.510 0.000 2.584 67 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 67 L C -1.589 175.044 176.870 -0.394 0.000 1.195 67 L CA -0.947 53.346 54.840 -0.912 0.000 0.920 67 L CB 1.070 42.629 42.059 -0.833 0.000 1.173 67 L HN 0.290 nan 8.230 nan 0.000 0.489 68 P HA 0.339 nan 4.420 nan 0.000 0.284 68 P C -0.792 176.417 177.300 -0.151 0.000 1.287 68 P CA -0.501 62.417 63.100 -0.303 0.000 0.824 68 P CB 1.458 32.995 31.700 -0.272 0.000 1.180 69 G N -0.890 107.845 108.800 -0.108 0.000 2.400 69 G HA2 0.488 4.447 3.960 -0.000 0.000 0.333 69 G HA3 0.488 4.447 3.960 -0.000 0.000 0.333 69 G C -0.258 174.631 174.900 -0.019 0.000 1.143 69 G CA -0.740 44.345 45.100 -0.025 0.000 0.914 69 G HN 0.531 nan 8.290 nan 0.000 0.480 70 A N 1.523 124.347 122.820 0.006 0.000 2.701 70 A HA 0.494 4.813 4.320 -0.000 0.000 0.290 70 A C 1.172 178.762 177.584 0.010 0.000 1.534 70 A CA 0.961 53.005 52.037 0.012 0.000 1.137 70 A CB -0.449 18.567 19.000 0.026 0.000 1.032 70 A HN 1.171 nan 8.150 nan 0.000 0.580 71 S N -0.108 115.592 115.700 -0.001 0.000 5.944 71 S HA -0.090 4.380 4.470 -0.000 0.000 0.077 71 S C 0.701 175.294 174.600 -0.011 0.000 1.175 71 S CA 0.224 58.425 58.200 0.002 0.000 1.315 71 S CB -0.892 62.314 63.200 0.010 0.000 1.413 71 S HN 0.974 nan 8.310 nan 0.000 0.458 72 S N 2.640 118.320 115.700 -0.034 0.000 3.689 72 S HA -0.032 4.438 4.470 -0.000 0.000 0.439 72 S C -0.079 174.498 174.600 -0.039 0.000 1.025 72 S CA 0.684 58.846 58.200 -0.064 0.000 1.576 72 S CB -0.241 62.868 63.200 -0.152 0.000 0.965 72 S HN 0.389 nan 8.310 nan 0.000 0.578 73 E N 3.320 123.510 120.200 -0.017 0.000 2.284 73 E HA 0.401 4.751 4.350 -0.000 0.000 0.255 73 E C 1.273 177.871 176.600 -0.003 0.000 1.052 73 E CA -0.579 55.817 56.400 -0.006 0.000 0.904 73 E CB 0.545 30.247 29.700 0.003 0.000 1.217 73 E HN 0.574 nan 8.360 nan 0.000 0.438 74 K N 0.761 121.162 120.400 0.003 0.000 2.005 74 K HA -0.253 4.067 4.320 -0.000 0.000 0.229 74 K C 0.385 176.991 176.600 0.010 0.000 1.050 74 K CA 2.047 58.338 56.287 0.006 0.000 0.994 74 K CB -0.558 31.947 32.500 0.008 0.000 0.736 74 K HN 0.266 nan 8.250 nan 0.000 0.448 75 N N 1.230 119.937 118.700 0.013 0.000 2.458 75 N HA 0.127 4.867 4.740 -0.000 0.000 0.274 75 N C -1.066 174.457 175.510 0.021 0.000 1.242 75 N CA 0.051 53.112 53.050 0.017 0.000 0.904 75 N CB 1.121 39.618 38.487 0.017 0.000 1.206 75 N HN 0.303 nan 8.380 nan 0.000 0.510 76 K N 1.237 121.648 120.400 0.019 0.000 2.865 76 K HA 0.097 4.417 4.320 -0.000 0.000 0.259 76 K C -0.652 175.962 176.600 0.023 0.000 1.236 76 K CA -0.532 55.770 56.287 0.026 0.000 1.024 76 K CB 0.599 33.112 32.500 0.023 0.000 1.344 76 K HN -0.245 nan 8.250 nan 0.000 0.558 77 K N 0.920 121.342 120.400 0.036 0.000 2.286 77 K HA 0.195 4.515 4.320 -0.000 0.000 0.256 77 K C -0.376 176.253 176.600 0.048 0.000 0.999 77 K CA -0.029 56.261 56.287 0.006 0.000 0.908 77 K CB 1.011 33.553 32.500 0.070 0.000 0.981 77 K HN 0.490 nan 8.250 nan 0.000 0.500 78 S N 1.184 116.868 115.700 -0.027 0.000 2.545 78 S HA 0.252 4.722 4.470 -0.000 0.000 0.259 78 S C -1.260 173.351 174.600 0.019 0.000 1.092 78 S CA -0.809 57.434 58.200 0.072 0.000 1.054 78 S CB 0.089 63.308 63.200 0.031 0.000 1.146 78 S HN 0.345 nan 8.310 nan 0.000 0.447 79 Y N 1.702 122.014 120.300 0.020 0.000 2.340 79 Y HA 0.475 5.025 4.550 -0.001 0.000 0.327 79 Y C -2.352 173.577 175.900 0.047 0.000 1.321 79 Y CA -2.353 55.767 58.100 0.032 0.000 1.433 79 Y CB 0.033 38.523 38.460 0.049 0.000 1.373 79 Y HN 0.305 nan 8.280 nan 0.000 0.538 80 P HA 0.112 nan 4.420 nan 0.000 0.275 80 P C -1.361 176.040 177.300 0.168 0.000 1.276 80 P CA -0.154 63.047 63.100 0.169 0.000 0.782 80 P CB 0.039 31.851 31.700 0.186 0.000 0.851 81 Q N 2.210 122.043 119.800 0.055 0.000 2.394 81 Q HA 0.737 5.077 4.340 -0.000 0.000 0.273 81 Q C -0.877 175.036 176.000 -0.146 0.000 1.089 81 Q CA -1.234 54.572 55.803 0.005 0.000 0.812 81 Q CB 2.165 30.919 28.738 0.028 0.000 1.353 81 Q HN 0.203 nan 8.270 nan 0.000 0.438 82 V N -1.638 118.152 119.914 -0.206 0.000 3.001 82 V HA 0.763 4.883 4.120 -0.000 0.000 0.314 82 V C -1.077 174.929 176.094 -0.147 0.000 1.099 82 V CA -0.944 61.205 62.300 -0.253 0.000 0.989 82 V CB 2.039 33.574 31.823 -0.480 0.000 1.040 82 V HN 0.914 nan 8.190 nan 0.000 0.434 83 K N 2.201 122.516 120.400 -0.142 0.000 2.443 83 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 83 K C -1.290 175.214 176.600 -0.161 0.000 0.933 83 K CA -0.858 55.357 56.287 -0.121 0.000 0.792 83 K CB 2.166 34.605 32.500 -0.102 0.000 1.185 83 K HN 0.848 nan 8.250 nan 0.000 0.425 84 I N 3.674 124.175 120.570 -0.115 0.000 2.529 84 I HA 0.126 4.296 4.170 -0.000 0.000 0.284 84 I C -0.207 175.814 176.117 -0.159 0.000 1.082 84 I CA -0.545 60.680 61.300 -0.125 0.000 1.406 84 I CB 0.871 38.876 38.000 0.008 0.000 1.405 84 I HN 0.573 nan 8.210 nan 0.000 0.548 85 C N 4.978 124.085 119.300 -0.321 0.000 2.529 85 C HA 0.380 4.839 4.460 -0.000 0.000 0.329 85 C C 0.379 175.349 174.990 -0.033 0.000 1.194 85 C CA -0.613 58.245 59.018 -0.265 0.000 1.779 85 C CB 1.001 28.392 27.740 -0.581 0.000 2.322 85 C HN 0.946 nan 8.230 nan 0.000 0.500 86 N N 0.650 119.394 118.700 0.075 0.000 2.758 86 N HA -0.229 4.511 4.740 -0.000 0.000 0.248 86 N C -0.940 174.686 175.510 0.193 0.000 1.076 86 N CA 1.220 54.355 53.050 0.141 0.000 0.696 86 N CB -1.508 37.107 38.487 0.213 0.000 0.979 86 N HN 0.909 nan 8.380 nan 0.000 0.550 87 Y N -1.840 118.462 120.300 0.002 0.000 2.393 87 Y HA 0.382 4.932 4.550 -0.001 0.000 0.320 87 Y C -0.221 175.677 175.900 -0.003 0.000 1.241 87 Y CA -0.568 57.535 58.100 0.006 0.000 1.122 87 Y CB 0.604 39.068 38.460 0.008 0.000 1.322 87 Y HN -0.050 nan 8.280 nan 0.000 0.441 88 V N 2.395 121.893 119.914 -0.692 0.000 3.346 88 V HA 0.687 4.807 4.120 -0.000 0.000 0.309 88 V C 0.673 176.425 176.094 -0.569 0.000 1.457 88 V CA 0.710 62.731 62.300 -0.465 0.000 1.069 88 V CB 0.109 31.790 31.823 -0.237 0.000 0.944 88 V HN 0.955 nan 8.190 nan 0.000 0.449 89 G N 1.869 109.966 108.800 -1.171 0.000 2.563 89 G HA2 0.555 4.515 3.960 -0.000 0.000 0.283 89 G HA3 0.555 4.515 3.960 -0.000 0.000 0.283 89 G C -2.607 172.278 174.900 -0.025 0.000 1.309 89 G CA -1.362 43.437 45.100 -0.501 0.000 1.022 89 G HN 0.377 nan 8.290 nan 0.000 0.501 90 P HA 0.402 nan 4.420 nan 0.000 0.272 90 P C -0.369 177.267 177.300 0.560 0.000 1.223 90 P CA 0.156 63.437 63.100 0.301 0.000 0.784 90 P CB 1.744 33.614 31.700 0.284 0.000 0.923 91 A N 1.786 124.807 122.820 0.336 0.000 2.733 91 A HA 0.774 5.094 4.320 -0.000 0.000 0.299 91 A C -1.088 176.209 177.584 -0.478 0.000 1.252 91 A CA -0.449 51.698 52.037 0.183 0.000 0.677 91 A CB 1.256 20.359 19.000 0.171 0.000 1.361 91 A HN 0.501 nan 8.150 nan 0.000 0.528 92 K N 0.008 120.181 120.400 -0.379 0.000 2.588 92 K HA 0.565 4.885 4.320 -0.000 0.000 0.250 92 K C -2.274 174.299 176.600 -0.044 0.000 0.972 92 K CA -0.323 55.728 56.287 -0.392 0.000 0.821 92 K CB 2.103 34.207 32.500 -0.660 0.000 1.249 92 K HN 0.512 nan 8.250 nan 0.000 0.442 93 V N 5.752 125.672 119.914 0.009 0.000 2.443 93 V HA 0.444 4.563 4.120 -0.000 0.000 0.293 93 V C -0.204 176.043 176.094 0.255 0.000 1.021 93 V CA -0.907 61.484 62.300 0.152 0.000 0.848 93 V CB 0.923 32.843 31.823 0.161 0.000 0.998 93 V HN 0.705 nan 8.190 nan 0.000 0.424 94 I N 3.693 124.428 120.570 0.276 0.000 2.822 94 I HA 0.936 5.106 4.170 -0.000 0.000 0.312 94 I C -0.518 175.744 176.117 0.243 0.000 1.011 94 I CA -0.811 60.647 61.300 0.262 0.000 1.105 94 I CB 2.102 40.208 38.000 0.177 0.000 1.291 94 I HN 0.376 nan 8.210 nan 0.000 0.474 95 V N 4.197 124.212 119.914 0.167 0.000 2.808 95 V HA 0.677 4.796 4.120 -0.000 0.000 0.308 95 V C -1.231 174.823 176.094 -0.066 0.000 1.099 95 V CA -0.051 62.220 62.300 -0.049 0.000 0.920 95 V CB 1.885 33.558 31.823 -0.250 0.000 1.014 95 V HN 1.119 nan 8.190 nan 0.000 0.425 96 Q N 5.416 125.129 119.800 -0.145 0.000 2.553 96 Q HA 0.671 5.010 4.340 -0.000 0.000 0.293 96 Q C -1.814 174.091 176.000 -0.158 0.000 1.038 96 Q CA -1.113 54.636 55.803 -0.089 0.000 0.777 96 Q CB 2.839 31.577 28.738 -0.001 0.000 1.487 96 Q HN 0.669 nan 8.270 nan 0.000 0.426 97 L N 1.851 123.006 121.223 -0.113 0.000 2.264 97 L HA 0.576 4.916 4.340 -0.000 0.000 0.289 97 L C -0.111 176.721 176.870 -0.063 0.000 1.044 97 L CA -0.995 53.761 54.840 -0.140 0.000 0.807 97 L CB 1.475 43.440 42.059 -0.157 0.000 1.192 97 L HN 0.557 nan 8.230 nan 0.000 0.425 98 V N -0.294 119.571 119.914 -0.081 0.000 2.769 98 V HA 0.670 4.789 4.120 -0.000 0.000 0.312 98 V C 0.447 176.550 176.094 0.015 0.000 1.058 98 V CA -0.630 61.664 62.300 -0.010 0.000 0.952 98 V CB 1.600 33.409 31.823 -0.024 0.000 1.019 98 V HN 0.816 nan 8.190 nan 0.000 0.445 99 T N 1.305 115.901 114.554 0.070 0.000 2.734 99 T HA 0.236 4.585 4.350 -0.000 0.000 0.314 99 T C 0.036 174.740 174.700 0.008 0.000 1.057 99 T CA 0.287 62.442 62.100 0.092 0.000 1.047 99 T CB 0.390 69.254 68.868 -0.007 0.000 0.991 99 T HN 1.166 nan 8.240 nan 0.000 0.540 100 N N -0.851 117.849 118.700 -0.001 0.000 2.443 100 N HA 0.657 5.396 4.740 -0.000 0.000 0.293 100 N C 0.127 175.620 175.510 -0.028 0.000 1.159 100 N CA 0.732 53.763 53.050 -0.033 0.000 0.904 100 N CB 1.354 39.807 38.487 -0.055 0.000 1.214 100 N HN 1.356 nan 8.380 nan 0.000 0.513 101 G N 1.127 109.915 108.800 -0.020 0.000 2.409 101 G HA2 -0.183 3.776 3.960 -0.000 0.000 0.421 101 G HA3 -0.183 3.776 3.960 -0.000 0.000 0.421 101 G C 0.308 175.197 174.900 -0.017 0.000 1.259 101 G CA 0.042 45.132 45.100 -0.018 0.000 1.011 101 G HN 0.774 nan 8.290 nan 0.000 0.497 102 K N 0.101 120.490 120.400 -0.019 0.000 2.057 102 K HA -0.119 4.200 4.320 -0.000 0.000 0.207 102 K C 1.040 177.638 176.600 -0.003 0.000 1.049 102 K CA 1.711 57.993 56.287 -0.008 0.000 0.931 102 K CB -0.444 32.051 32.500 -0.008 0.000 0.714 102 K HN 0.795 nan 8.250 nan 0.000 0.440 103 N N 1.021 119.702 118.700 -0.032 0.000 2.493 103 N HA 0.183 4.923 4.740 -0.000 0.000 0.275 103 N C -0.759 174.765 175.510 0.023 0.000 1.186 103 N CA -0.852 52.193 53.050 -0.009 0.000 0.978 103 N CB 1.290 39.673 38.487 -0.173 0.000 1.184 103 N HN 0.330 nan 8.380 nan 0.000 0.487 104 I N 0.571 121.264 120.570 0.204 0.000 2.595 104 I HA 0.311 4.481 4.170 -0.000 0.000 0.275 104 I C -1.123 175.203 176.117 0.348 0.000 1.092 104 I CA -0.478 60.932 61.300 0.184 0.000 1.145 104 I CB -0.073 37.982 38.000 0.091 0.000 1.276 104 I HN 0.671 nan 8.210 nan 0.000 0.497 105 H N 5.195 124.250 119.070 -0.026 0.000 2.858 105 H HA 0.487 5.042 4.556 -0.000 0.000 0.318 105 H C -0.619 174.687 175.328 -0.036 0.000 1.419 105 H CA -1.494 54.532 56.048 -0.037 0.000 1.373 105 H CB 1.551 31.280 29.762 -0.055 0.000 1.915 105 H HN 0.251 nan 8.280 nan 0.000 0.704 106 L N 1.500 122.778 121.223 0.091 0.000 2.426 106 L HA 0.063 4.403 4.340 -0.000 0.000 0.271 106 L C 0.670 177.542 176.870 0.004 0.000 1.169 106 L CA 0.415 55.272 54.840 0.028 0.000 0.836 106 L CB -0.171 41.877 42.059 -0.017 0.000 1.112 106 L HN 0.542 nan 8.230 nan 0.000 0.465 107 H N 1.397 120.414 119.070 -0.088 0.000 2.483 107 H HA 0.298 4.854 4.556 -0.000 0.000 0.338 107 H C 0.417 175.648 175.328 -0.162 0.000 1.152 107 H CA 0.058 56.015 56.048 -0.151 0.000 1.264 107 H CB 2.119 31.772 29.762 -0.182 0.000 1.510 107 H HN 0.703 nan 8.280 nan 0.000 0.530 108 A N 4.552 127.153 122.820 -0.366 0.000 2.066 108 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 108 A C 0.729 178.320 177.584 0.012 0.000 1.157 108 A CA 0.516 52.444 52.037 -0.183 0.000 0.670 108 A CB -0.412 18.436 19.000 -0.254 0.000 0.804 108 A HN 0.670 nan 8.150 nan 0.000 0.453 109 H N 0.016 119.202 119.070 0.193 0.000 2.654 109 H HA 0.500 5.056 4.556 -0.000 0.000 0.376 109 H C -0.129 175.172 175.328 -0.044 0.000 1.503 109 H CA -0.117 55.931 56.048 0.001 0.000 1.464 109 H CB 0.350 30.005 29.762 -0.178 0.000 1.565 109 H HN 0.242 nan 8.280 nan 0.000 0.614 110 S N 0.214 115.947 115.700 0.056 0.000 2.546 110 S HA 0.345 4.814 4.470 -0.000 0.000 0.272 110 S C -0.235 174.351 174.600 -0.023 0.000 1.140 110 S CA -0.871 57.334 58.200 0.009 0.000 0.920 110 S CB 1.695 64.909 63.200 0.023 0.000 1.083 110 S HN 0.302 nan 8.310 nan 0.000 0.476 111 L N 2.347 123.558 121.223 -0.021 0.000 2.417 111 L HA 0.599 4.939 4.340 -0.000 0.000 0.268 111 L C -0.664 176.222 176.870 0.027 0.000 1.158 111 L CA -0.454 54.381 54.840 -0.007 0.000 0.819 111 L CB 0.769 42.825 42.059 -0.005 0.000 1.112 111 L HN 0.418 nan 8.230 nan 0.000 0.458 112 V N 0.865 120.808 119.914 0.048 0.000 2.841 112 V HA 0.974 5.093 4.120 -0.000 0.000 0.310 112 V C 0.154 176.285 176.094 0.063 0.000 1.090 112 V CA -0.358 61.973 62.300 0.053 0.000 0.930 112 V CB 1.460 33.314 31.823 0.052 0.000 1.014 112 V HN 1.027 nan 8.190 nan 0.000 0.425 113 G N 2.279 111.102 108.800 0.038 0.000 2.336 113 G HA2 0.247 4.207 3.960 -0.000 0.000 0.286 113 G HA3 0.247 4.207 3.960 -0.000 0.000 0.286 113 G C -0.218 174.656 174.900 -0.043 0.000 1.269 113 G CA -0.197 44.911 45.100 0.014 0.000 0.873 113 G HN 0.529 nan 8.290 nan 0.000 0.494 114 K N -0.752 119.566 120.400 -0.137 0.000 1.963 114 K HA -0.042 4.278 4.320 -0.000 0.000 0.216 114 K C 1.540 177.995 176.600 -0.241 0.000 1.045 114 K CA 1.307 57.427 56.287 -0.279 0.000 0.954 114 K CB -0.290 31.863 32.500 -0.578 0.000 0.732 114 K HN 0.510 nan 8.250 nan 0.000 0.442 115 H N -0.645 118.419 119.070 -0.011 0.000 2.612 115 H HA 0.059 4.615 4.556 -0.000 0.000 0.285 115 H C 0.442 175.781 175.328 0.019 0.000 1.066 115 H CA -0.071 55.969 56.048 -0.013 0.000 1.180 115 H CB -0.845 28.889 29.762 -0.046 0.000 1.312 115 H HN 0.106 nan 8.280 nan 0.000 0.606 116 c N 0.501 119.151 118.600 0.085 0.000 2.423 116 c HA 0.551 5.120 4.570 -0.000 0.000 0.378 116 c C 0.073 174.194 174.090 0.051 0.000 1.244 116 c CA -0.242 56.136 56.329 0.082 0.000 1.978 116 c CB 1.499 44.054 42.510 0.076 0.000 2.252 116 c HN 0.783 nan 8.230 nan 0.000 0.526 117 E N 1.166 121.393 120.200 0.045 0.000 3.546 117 E HA 0.155 4.504 4.350 -0.000 0.000 0.348 117 E C -1.363 175.254 176.600 0.027 0.000 1.092 117 E CA -0.245 56.174 56.400 0.030 0.000 0.878 117 E CB 0.303 30.019 29.700 0.026 0.000 1.210 117 E HN 0.730 nan 8.360 nan 0.000 0.497 118 D N 3.062 123.474 120.400 0.021 0.000 2.907 118 D HA -0.154 4.486 4.640 -0.000 0.000 0.226 118 D C 0.627 176.937 176.300 0.018 0.000 1.141 118 D CA 2.150 56.159 54.000 0.016 0.000 0.779 118 D CB -1.525 39.282 40.800 0.011 0.000 1.095 118 D HN 1.252 nan 8.370 nan 0.000 0.430 119 G N -0.883 107.930 108.800 0.021 0.000 2.249 119 G HA2 -0.093 3.866 3.960 -0.000 0.000 0.273 119 G HA3 -0.093 3.866 3.960 -0.000 0.000 0.273 119 G C 0.239 175.151 174.900 0.020 0.000 1.036 119 G CA 0.760 45.870 45.100 0.017 0.000 0.824 119 G HN 1.406 nan 8.290 nan 0.000 0.504 120 V N -0.466 119.471 119.914 0.039 0.000 2.614 120 V HA 0.536 4.655 4.120 -0.000 0.000 0.281 120 V C 0.264 176.413 176.094 0.091 0.000 1.031 120 V CA -0.616 61.718 62.300 0.057 0.000 0.899 120 V CB 0.693 32.552 31.823 0.060 0.000 1.037 120 V HN 0.634 nan 8.190 nan 0.000 0.456 121 c N 4.650 123.332 118.600 0.137 0.000 2.514 121 c HA 0.591 5.161 4.570 -0.000 0.000 0.392 121 c C 1.037 175.272 174.090 0.241 0.000 1.294 121 c CA -0.014 56.443 56.329 0.212 0.000 1.957 121 c CB 0.235 42.941 42.510 0.326 0.000 2.541 121 c HN 0.897 nan 8.230 nan 0.000 0.569 122 T N 2.989 117.640 114.554 0.161 0.000 3.253 122 T HA 0.250 4.600 4.350 -0.000 0.000 0.391 122 T C -0.100 174.587 174.700 -0.023 0.000 1.527 122 T CA -0.045 62.105 62.100 0.082 0.000 1.268 122 T CB 0.399 69.272 68.868 0.007 0.000 1.126 122 T HN 0.593 nan 8.240 nan 0.000 0.620 123 V N 3.782 123.667 119.914 -0.048 0.000 2.785 123 V HA 0.723 4.843 4.120 -0.000 0.000 0.300 123 V C 0.633 176.586 176.094 -0.234 0.000 1.062 123 V CA -0.084 62.047 62.300 -0.282 0.000 1.029 123 V CB 1.615 33.138 31.823 -0.500 0.000 1.024 123 V HN 0.886 nan 8.190 nan 0.000 0.477 124 T N 3.156 117.534 114.554 -0.293 0.000 2.937 124 T HA 0.896 5.246 4.350 -0.000 0.000 0.283 124 T C -0.428 174.149 174.700 -0.206 0.000 1.012 124 T CA -0.080 61.867 62.100 -0.256 0.000 0.997 124 T CB 1.684 70.399 68.868 -0.255 0.000 1.136 124 T HN 2.332 nan 8.240 nan 0.000 0.551 125 A N -1.047 121.685 122.820 -0.145 0.000 2.544 125 A HA 0.600 4.920 4.320 -0.000 0.000 0.300 125 A C 0.234 177.803 177.584 -0.025 0.000 0.963 125 A CA -0.163 51.817 52.037 -0.095 0.000 0.771 125 A CB -0.316 18.614 19.000 -0.117 0.000 1.125 125 A HN 2.330 nan 8.150 nan 0.000 0.377 126 G N 1.545 110.341 108.800 -0.006 0.000 2.870 126 G HA2 0.072 4.032 3.960 -0.000 0.000 0.216 126 G HA3 0.072 4.032 3.960 -0.000 0.000 0.216 126 G C -1.193 173.716 174.900 0.015 0.000 0.973 126 G CA 0.697 45.820 45.100 0.038 0.000 0.807 126 G HN 0.686 nan 8.290 nan 0.000 0.573 127 P HA -0.044 nan 4.420 nan 0.000 0.215 127 P C 1.479 178.755 177.300 -0.039 0.000 1.163 127 P CA 2.383 65.480 63.100 -0.005 0.000 0.894 127 P CB 0.140 31.835 31.700 -0.008 0.000 0.791 128 K N -3.051 117.324 120.400 -0.043 0.000 2.603 128 K HA 0.058 4.378 4.320 -0.000 0.000 0.205 128 K C -0.244 176.325 176.600 -0.052 0.000 1.500 128 K CA -0.049 56.206 56.287 -0.053 0.000 1.059 128 K CB 0.500 32.975 32.500 -0.042 0.000 1.416 128 K HN -0.136 nan 8.250 nan 0.000 0.562 129 D N 1.072 121.446 120.400 -0.044 0.000 2.280 129 D HA 0.153 4.793 4.640 -0.000 0.000 0.236 129 D C 0.460 176.737 176.300 -0.040 0.000 1.082 129 D CA -0.266 53.708 54.000 -0.043 0.000 0.834 129 D CB 1.294 42.068 40.800 -0.043 0.000 1.100 129 D HN 0.027 nan 8.370 nan 0.000 0.486 130 M N 2.854 122.431 119.600 -0.038 0.000 2.453 130 M HA 0.184 4.663 4.480 -0.000 0.000 0.239 130 M C -0.420 175.854 176.300 -0.042 0.000 1.151 130 M CA -0.210 55.074 55.300 -0.026 0.000 0.989 130 M CB -0.397 32.193 32.600 -0.017 0.000 1.548 130 M HN 0.075 nan 8.290 nan 0.000 0.479 131 V N 0.301 120.184 119.914 -0.051 0.000 2.547 131 V HA 0.642 4.761 4.120 -0.000 0.000 0.299 131 V C -0.217 175.833 176.094 -0.073 0.000 1.040 131 V CA -0.834 61.429 62.300 -0.060 0.000 0.913 131 V CB 2.633 34.425 31.823 -0.052 0.000 0.992 131 V HN 0.060 nan 8.190 nan 0.000 0.449 132 V N 3.510 123.377 119.914 -0.078 0.000 2.888 132 V HA 0.962 5.082 4.120 -0.000 0.000 0.309 132 V C 0.050 176.091 176.094 -0.088 0.000 1.114 132 V CA 0.240 62.466 62.300 -0.122 0.000 0.940 132 V CB 2.136 33.867 31.823 -0.152 0.000 1.021 132 V HN 0.999 nan 8.190 nan 0.000 0.426 133 G N 3.804 112.505 108.800 -0.164 0.000 2.568 133 G HA2 0.719 4.679 3.960 -0.000 0.000 0.313 133 G HA3 0.719 4.679 3.960 -0.000 0.000 0.313 133 G C -1.557 173.219 174.900 -0.207 0.000 1.227 133 G CA -0.611 44.470 45.100 -0.033 0.000 0.979 133 G HN 0.597 nan 8.290 nan 0.000 0.486 134 F N 1.261 121.205 119.950 -0.009 0.000 2.451 134 F HA 0.546 5.073 4.527 -0.001 0.000 0.367 134 F C 0.832 176.661 175.800 0.049 0.000 1.100 134 F CA -0.667 57.354 58.000 0.036 0.000 1.171 134 F CB 1.526 40.597 39.000 0.118 0.000 1.405 134 F HN 0.601 nan 8.300 nan 0.000 0.482 135 A N 2.053 124.806 122.820 -0.112 0.000 2.332 135 A HA 0.245 4.565 4.320 -0.000 0.000 0.258 135 A C 0.891 178.512 177.584 0.063 0.000 1.087 135 A CA -0.401 51.429 52.037 -0.345 0.000 0.802 135 A CB 0.035 18.583 19.000 -0.753 0.000 1.042 135 A HN 0.917 nan 8.150 nan 0.000 0.489 136 N N -0.658 118.199 118.700 0.262 0.000 2.689 136 N HA -0.137 4.603 4.740 -0.000 0.000 0.263 136 N C -0.822 174.783 175.510 0.158 0.000 0.987 136 N CA -0.006 53.165 53.050 0.202 0.000 0.782 136 N CB -0.890 37.657 38.487 0.101 0.000 0.903 136 N HN 0.587 nan 8.380 nan 0.000 0.547 137 L N 1.143 122.469 121.223 0.172 0.000 2.292 137 L HA 0.515 4.854 4.340 -0.000 0.000 0.284 137 L C 1.124 178.065 176.870 0.118 0.000 1.065 137 L CA -0.276 54.642 54.840 0.130 0.000 0.806 137 L CB 1.416 43.549 42.059 0.124 0.000 1.175 137 L HN 0.295 nan 8.230 nan 0.000 0.431 138 G N 4.497 113.388 108.800 0.152 0.000 2.448 138 G HA2 0.650 4.610 3.960 -0.000 0.000 0.324 138 G HA3 0.650 4.610 3.960 -0.000 0.000 0.324 138 G C -0.830 174.170 174.900 0.167 0.000 1.203 138 G CA -0.469 44.779 45.100 0.248 0.000 0.954 138 G HN 0.516 nan 8.290 nan 0.000 0.480 139 I N 2.898 123.604 120.570 0.228 0.000 2.405 139 I HA 0.153 4.323 4.170 -0.000 0.000 0.280 139 I C 0.993 177.044 176.117 -0.110 0.000 1.027 139 I CA -0.532 60.739 61.300 -0.048 0.000 1.161 139 I CB 1.563 39.386 38.000 -0.295 0.000 1.300 139 I HN 0.461 nan 8.210 nan 0.000 0.463 140 L N 6.073 127.238 121.223 -0.095 0.000 2.111 140 L HA -0.173 4.166 4.340 -0.000 0.000 0.247 140 L C 0.795 177.561 176.870 -0.172 0.000 1.075 140 L CA 2.045 56.840 54.840 -0.074 0.000 0.881 140 L CB -0.186 41.853 42.059 -0.033 0.000 0.930 140 L HN 0.750 nan 8.230 nan 0.000 0.423 141 H N -1.569 117.236 119.070 -0.441 0.000 6.331 141 H HA -0.019 4.537 4.556 -0.000 0.000 0.893 141 H C -0.818 174.277 175.328 -0.388 0.000 1.979 141 H CA -0.043 55.516 56.048 -0.816 0.000 1.395 141 H CB -1.491 27.779 29.762 -0.820 0.000 4.714 141 H HN 0.409 nan 8.280 nan 0.000 0.697 142 V N 1.666 121.696 119.914 0.192 0.000 3.139 142 V HA 0.394 4.514 4.120 -0.000 0.000 0.307 142 V C 1.204 177.430 176.094 0.220 0.000 1.095 142 V CA 0.600 63.004 62.300 0.175 0.000 1.160 142 V CB 1.039 32.953 31.823 0.152 0.000 1.003 142 V HN 0.780 nan 8.190 nan 0.000 0.489 143 T N 1.876 116.564 114.554 0.222 0.000 2.919 143 T HA 0.162 4.512 4.350 -0.000 0.000 0.302 143 T C 0.954 175.786 174.700 0.219 0.000 1.031 143 T CA 0.317 62.596 62.100 0.298 0.000 1.127 143 T CB 0.693 69.723 68.868 0.269 0.000 0.952 143 T HN 1.029 nan 8.240 nan 0.000 0.540 144 K N 1.929 122.469 120.400 0.233 0.000 2.293 144 K HA -0.172 4.148 4.320 -0.000 0.000 0.204 144 K C 1.734 178.400 176.600 0.111 0.000 1.045 144 K CA 1.177 57.557 56.287 0.154 0.000 0.933 144 K CB 0.031 32.620 32.500 0.148 0.000 0.736 144 K HN 0.421 nan 8.250 nan 0.000 0.463 145 K N 0.806 121.277 120.400 0.118 0.000 2.029 145 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 145 K C 1.158 177.816 176.600 0.097 0.000 1.042 145 K CA 1.203 57.544 56.287 0.091 0.000 0.949 145 K CB 0.001 32.550 32.500 0.083 0.000 0.740 145 K HN 0.059 nan 8.250 nan 0.000 0.442 146 K N 1.858 122.322 120.400 0.106 0.000 2.836 146 K HA -0.009 4.311 4.320 -0.000 0.000 0.236 146 K C 1.366 178.019 176.600 0.088 0.000 1.015 146 K CA -0.182 56.164 56.287 0.099 0.000 1.194 146 K CB -0.117 32.439 32.500 0.094 0.000 1.002 146 K HN -0.048 nan 8.250 nan 0.000 0.479 147 V N 0.181 120.149 119.914 0.090 0.000 2.261 147 V HA -0.206 3.913 4.120 -0.000 0.000 0.235 147 V C 1.705 177.839 176.094 0.067 0.000 1.044 147 V CA 1.291 63.620 62.300 0.047 0.000 1.007 147 V CB -0.431 31.402 31.823 0.018 0.000 0.647 147 V HN 0.391 nan 8.190 nan 0.000 0.462 148 F N 1.886 121.815 119.950 -0.035 0.000 2.077 148 F HA -0.407 4.119 4.527 -0.001 0.000 0.292 148 F C 2.426 178.212 175.800 -0.023 0.000 1.120 148 F CA 3.158 61.139 58.000 -0.032 0.000 1.246 148 F CB -0.929 38.058 39.000 -0.022 0.000 0.941 148 F HN 0.544 nan 8.300 nan 0.000 0.514 149 E N -1.157 119.117 120.200 0.125 0.000 2.108 149 E HA -0.307 4.042 4.350 -0.000 0.000 0.203 149 E C 2.038 178.572 176.600 -0.111 0.000 1.022 149 E CA 2.181 58.579 56.400 -0.004 0.000 0.823 149 E CB -1.068 28.681 29.700 0.082 0.000 0.744 149 E HN 0.490 nan 8.360 nan 0.000 0.456 150 T N 1.671 116.187 114.554 -0.063 0.000 2.720 150 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 150 T C 1.900 176.523 174.700 -0.128 0.000 1.037 150 T CA 0.878 62.936 62.100 -0.069 0.000 1.144 150 T CB -0.178 68.671 68.868 -0.031 0.000 0.864 150 T HN 0.099 nan 8.240 nan 0.000 0.444 151 L N 0.500 121.610 121.223 -0.188 0.000 1.961 151 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 151 L C 2.821 179.522 176.870 -0.282 0.000 1.075 151 L CA 1.830 56.536 54.840 -0.222 0.000 0.749 151 L CB -0.642 41.271 42.059 -0.243 0.000 0.890 151 L HN 0.354 nan 8.230 nan 0.000 0.433 152 E N 0.059 119.965 120.200 -0.489 0.000 2.108 152 E HA -0.325 4.025 4.350 -0.000 0.000 0.203 152 E C 1.990 178.447 176.600 -0.239 0.000 1.022 152 E CA 1.893 58.022 56.400 -0.452 0.000 0.823 152 E CB -0.058 29.232 29.700 -0.684 0.000 0.744 152 E HN 0.504 nan 8.360 nan 0.000 0.456 153 A N 0.478 123.182 122.820 -0.193 0.000 1.933 153 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 153 A C 2.171 179.695 177.584 -0.099 0.000 1.175 153 A CA 1.651 53.620 52.037 -0.114 0.000 0.628 153 A CB -0.485 18.466 19.000 -0.081 0.000 0.814 153 A HN 0.196 nan 8.150 nan 0.000 0.444 154 R N -0.440 119.994 120.500 -0.110 0.000 2.062 154 R HA -0.027 4.312 4.340 -0.000 0.000 0.231 154 R C 2.265 178.505 176.300 -0.100 0.000 1.136 154 R CA 1.979 58.025 56.100 -0.091 0.000 0.948 154 R CB -0.450 29.798 30.300 -0.086 0.000 0.845 154 R HN 0.593 nan 8.270 nan 0.000 0.430 155 M N -0.128 119.400 119.600 -0.119 0.000 2.180 155 M HA -0.201 4.278 4.480 -0.000 0.000 0.260 155 M C 2.355 178.593 176.300 -0.103 0.000 1.071 155 M CA 2.630 57.860 55.300 -0.116 0.000 1.096 155 M CB -1.225 31.301 32.600 -0.124 0.000 1.276 155 M HN 0.366 nan 8.290 nan 0.000 0.426 156 T N -0.809 113.688 114.554 -0.096 0.000 2.597 156 T HA -0.272 4.078 4.350 -0.000 0.000 0.267 156 T C 1.695 176.355 174.700 -0.067 0.000 1.053 156 T CA 1.908 63.965 62.100 -0.072 0.000 1.165 156 T CB -0.938 67.892 68.868 -0.064 0.000 0.863 156 T HN 0.469 nan 8.240 nan 0.000 0.427 157 E N 2.290 122.450 120.200 -0.067 0.000 2.233 157 E HA -0.194 4.155 4.350 -0.000 0.000 0.199 157 E C 2.220 178.776 176.600 -0.072 0.000 1.004 157 E CA 1.523 57.889 56.400 -0.058 0.000 0.819 157 E CB -0.532 29.136 29.700 -0.052 0.000 0.738 157 E HN 0.727 nan 8.360 nan 0.000 0.478 158 A N 0.061 122.824 122.820 -0.095 0.000 2.021 158 A HA -0.031 4.289 4.320 -0.000 0.000 0.216 158 A C 1.828 179.339 177.584 -0.122 0.000 1.163 158 A CA 0.469 52.426 52.037 -0.133 0.000 0.676 158 A CB -0.276 18.624 19.000 -0.167 0.000 0.818 158 A HN 0.349 nan 8.150 nan 0.000 0.453 159 C N 1.189 120.434 119.300 -0.092 0.000 3.506 159 C HA 0.396 4.855 4.460 -0.000 0.000 0.578 159 C C 1.428 176.389 174.990 -0.048 0.000 1.153 159 C CA 0.562 59.537 59.018 -0.071 0.000 1.248 159 C CB -2.495 25.212 27.740 -0.054 0.000 1.532 159 C HN 0.680 nan 8.230 nan 0.000 0.646 160 I N -3.454 117.084 120.570 -0.053 0.000 5.001 160 I HA 0.300 4.470 4.170 -0.000 0.000 0.386 160 I C 0.461 176.561 176.117 -0.028 0.000 1.130 160 I CA -0.247 61.035 61.300 -0.031 0.000 1.476 160 I CB -0.069 37.914 38.000 -0.028 0.000 2.107 160 I HN 0.122 nan 8.210 nan 0.000 0.683 161 R N 1.065 121.534 120.500 -0.051 0.000 3.151 161 R HA 0.732 5.072 4.340 -0.000 0.000 0.231 161 R C 0.987 177.267 176.300 -0.034 0.000 1.511 161 R CA -0.170 55.910 56.100 -0.033 0.000 1.047 161 R CB 0.247 30.523 30.300 -0.040 0.000 1.565 161 R HN 0.043 nan 8.270 nan 0.000 0.513 162 G N 0.077 108.893 108.800 0.026 0.000 2.679 162 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.185 162 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.185 162 G C 0.933 175.851 174.900 0.029 0.000 1.656 162 G CA 0.831 45.975 45.100 0.072 0.000 0.892 162 G HN 0.784 nan 8.290 nan 0.000 0.389 163 Y N 1.819 122.148 120.300 0.048 0.000 2.316 163 Y HA -0.223 4.327 4.550 -0.001 0.000 0.279 163 Y C 0.685 176.585 175.900 -0.001 0.000 1.217 163 Y CA 0.877 58.991 58.100 0.023 0.000 1.273 163 Y CB -0.954 37.531 38.460 0.042 0.000 0.970 163 Y HN 0.197 nan 8.280 nan 0.000 0.553 164 N N 1.894 120.280 118.700 -0.523 0.000 2.678 164 N HA 0.322 5.062 4.740 -0.000 0.000 0.231 164 N C -2.883 172.484 175.510 -0.239 0.000 1.038 164 N CA -1.897 50.883 53.050 -0.449 0.000 0.932 164 N CB 1.632 39.754 38.487 -0.609 0.000 1.176 164 N HN 0.318 nan 8.380 nan 0.000 0.511 165 P HA 0.205 nan 4.420 nan 0.000 0.534 165 P C 0.861 178.062 177.300 -0.165 0.000 0.762 165 P CA 0.731 63.737 63.100 -0.157 0.000 2.504 165 P CB 0.036 31.654 31.700 -0.135 0.000 1.141 166 G N 0.092 108.791 108.800 -0.169 0.000 2.551 166 G HA2 -0.049 3.910 3.960 -0.000 0.000 0.216 166 G HA3 -0.049 3.910 3.960 -0.000 0.000 0.216 166 G C 1.409 176.230 174.900 -0.131 0.000 1.137 166 G CA 0.803 45.803 45.100 -0.166 0.000 0.798 166 G HN 0.302 nan 8.290 nan 0.000 0.536 167 L N -0.028 121.129 121.223 -0.110 0.000 2.017 167 L HA 0.106 4.446 4.340 -0.000 0.000 0.208 167 L C 2.046 178.822 176.870 -0.157 0.000 1.073 167 L CA 1.422 56.210 54.840 -0.086 0.000 0.745 167 L CB -0.460 41.583 42.059 -0.027 0.000 0.894 167 L HN 0.030 nan 8.230 nan 0.000 0.432 168 L N -1.593 119.522 121.223 -0.180 0.000 2.338 168 L HA 0.109 4.448 4.340 -0.000 0.000 0.202 168 L C 2.251 178.916 176.870 -0.340 0.000 1.208 168 L CA 1.021 55.712 54.840 -0.248 0.000 2.369 168 L CB -1.530 40.421 42.059 -0.181 0.000 2.113 168 L HN 0.015 nan 8.230 nan 0.000 1.047 169 V N -0.061 119.721 119.914 -0.221 0.000 2.300 169 V HA -0.335 3.784 4.120 -0.000 0.000 0.234 169 V C 1.074 177.097 176.094 -0.119 0.000 0.981 169 V CA 1.977 64.181 62.300 -0.161 0.000 1.026 169 V CB -0.657 31.108 31.823 -0.096 0.000 0.678 169 V HN 0.621 nan 8.190 nan 0.000 0.503 170 H N -1.220 117.747 119.070 -0.171 0.000 2.505 170 H HA 0.292 4.847 4.556 -0.000 0.000 0.338 170 H C 0.572 175.807 175.328 -0.156 0.000 1.057 170 H CA -0.295 55.672 56.048 -0.136 0.000 1.202 170 H CB 1.443 31.152 29.762 -0.088 0.000 1.466 170 H HN 0.348 nan 8.280 nan 0.000 0.499 171 S N 3.031 118.784 115.700 0.088 0.000 2.723 171 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 171 S C 0.956 175.405 174.600 -0.253 0.000 0.967 171 S CA 0.921 59.071 58.200 -0.083 0.000 0.958 171 S CB -0.270 62.925 63.200 -0.008 0.000 0.778 171 S HN 0.666 nan 8.310 nan 0.000 0.537 172 D N -0.398 119.658 120.400 -0.573 0.000 2.363 172 D HA 0.204 4.843 4.640 -0.000 0.000 0.214 172 D C 0.874 176.813 176.300 -0.602 0.000 1.093 172 D CA 0.128 53.750 54.000 -0.629 0.000 0.837 172 D CB 0.181 40.365 40.800 -1.026 0.000 0.948 172 D HN 0.103 nan 8.370 nan 0.000 0.507 173 L N 0.347 121.178 121.223 -0.652 0.000 3.013 173 L HA 0.556 4.896 4.340 -0.000 0.000 0.181 173 L C 2.079 178.252 176.870 -1.162 0.000 1.369 173 L CA 1.089 55.325 54.840 -1.006 0.000 1.743 173 L CB -1.215 40.562 42.059 -0.471 0.000 1.790 173 L HN 0.035 nan 8.230 nan 0.000 0.899 174 A N -1.478 121.007 122.820 -0.560 0.000 4.320 174 A HA -0.360 3.960 4.320 -0.000 0.000 0.253 174 A C 1.706 179.173 177.584 -0.195 0.000 0.699 174 A CA 1.976 53.821 52.037 -0.321 0.000 1.188 174 A CB -2.520 16.327 19.000 -0.255 0.000 1.126 174 A HN 0.560 nan 8.150 nan 0.000 0.699 175 Y N -0.093 120.183 120.300 -0.040 0.000 2.617 175 Y HA -0.150 4.400 4.550 -0.000 0.000 0.284 175 Y C 2.204 178.090 175.900 -0.024 0.000 1.162 175 Y CA 0.586 58.668 58.100 -0.030 0.000 1.399 175 Y CB -0.300 38.141 38.460 -0.032 0.000 0.962 175 Y HN 0.446 nan 8.280 nan 0.000 0.576 176 L N -0.731 120.515 121.223 0.039 0.000 2.194 176 L HA -0.088 4.252 4.340 -0.000 0.000 0.197 176 L C 1.602 178.481 176.870 0.014 0.000 1.106 176 L CA 0.957 55.809 54.840 0.019 0.000 0.785 176 L CB -1.250 40.794 42.059 -0.026 0.000 0.960 176 L HN 0.193 nan 8.230 nan 0.000 0.465 177 Q N 0.528 120.322 119.800 -0.009 0.000 2.278 177 Q HA -0.251 4.089 4.340 -0.000 0.000 0.316 177 Q C 0.222 176.244 176.000 0.037 0.000 1.170 177 Q CA 0.879 56.690 55.803 0.013 0.000 0.973 177 Q CB -1.533 27.216 28.738 0.018 0.000 1.269 177 Q HN 0.544 nan 8.270 nan 0.000 0.500 178 A N -1.239 121.599 122.820 0.030 0.000 2.429 178 A HA -0.143 4.177 4.320 -0.000 0.000 0.684 178 A C 0.440 178.046 177.584 0.035 0.000 0.143 178 A CA 1.030 53.090 52.037 0.039 0.000 0.046 178 A CB -0.550 18.489 19.000 0.065 0.000 3.961 178 A HN 0.444 nan 8.150 nan 0.000 0.546 179 E N 1.667 121.884 120.200 0.029 0.000 2.115 179 E HA 0.531 4.881 4.350 -0.000 0.000 0.213 179 E C 1.255 177.868 176.600 0.023 0.000 0.936 179 E CA 0.704 57.119 56.400 0.026 0.000 0.947 179 E CB 0.165 29.878 29.700 0.021 0.000 1.169 179 E HN 2.078 nan 8.360 nan 0.000 0.497 180 G N -1.345 107.466 108.800 0.019 0.000 4.144 180 G HA2 0.464 4.424 3.960 -0.000 0.000 0.261 180 G HA3 0.464 4.424 3.960 -0.000 0.000 0.261 180 G C 0.248 175.156 174.900 0.012 0.000 3.644 180 G CA -0.020 45.090 45.100 0.016 0.000 0.583 180 G HN 0.652 nan 8.290 nan 0.000 0.247 181 G N -0.412 108.395 108.800 0.012 0.000 2.551 181 G HA2 0.458 4.418 3.960 -0.000 0.000 0.186 181 G HA3 0.458 4.418 3.960 -0.000 0.000 0.186 181 G C 1.008 175.912 174.900 0.007 0.000 1.002 181 G CA 1.317 46.422 45.100 0.009 0.000 0.723 181 G HN 2.484 nan 8.290 nan 0.000 0.481 182 G N -0.070 108.735 108.800 0.008 0.000 2.963 182 G HA2 0.500 4.460 3.960 -0.000 0.000 0.262 182 G HA3 0.500 4.460 3.960 -0.000 0.000 0.262 182 G C 0.062 174.964 174.900 0.003 0.000 1.043 182 G CA 1.052 46.154 45.100 0.004 0.000 1.223 182 G HN 1.930 nan 8.290 nan 0.000 0.574 183 D N 0.750 121.153 120.400 0.004 0.000 2.429 183 D HA 0.501 5.140 4.640 -0.000 0.000 0.233 183 D C 0.978 177.278 176.300 0.001 0.000 1.202 183 D CA 0.935 54.938 54.000 0.004 0.000 0.879 183 D CB 0.449 41.254 40.800 0.008 0.000 1.212 183 D HN 0.756 nan 8.370 nan 0.000 0.465 184 R N -0.501 120.000 120.500 0.001 0.000 2.583 184 R HA 0.268 4.608 4.340 -0.000 0.000 0.268 184 R C 2.209 178.509 176.300 -0.001 0.000 1.101 184 R CA 0.314 56.414 56.100 -0.000 0.000 1.180 184 R CB 0.418 30.718 30.300 0.000 0.000 1.128 184 R HN 0.801 nan 8.270 nan 0.000 0.568 185 Q N 0.987 120.785 119.800 -0.003 0.000 2.459 185 Q HA -0.301 4.038 4.340 -0.000 0.000 0.218 185 Q C -0.177 175.823 176.000 0.000 0.000 1.002 185 Q CA 1.615 57.416 55.803 -0.004 0.000 0.956 185 Q CB -0.593 28.144 28.738 -0.003 0.000 0.932 185 Q HN 0.354 nan 8.270 nan 0.000 0.442 186 L N -1.629 119.597 121.223 0.004 0.000 0.586 186 L HA -0.180 4.159 4.340 -0.000 0.000 0.356 186 L C -0.120 176.756 176.870 0.010 0.000 0.958 186 L CA 1.431 56.276 54.840 0.009 0.000 1.223 186 L CB -1.188 40.878 42.059 0.013 0.000 0.019 186 L HN 0.495 nan 8.230 nan 0.000 0.091 187 T N 0.393 114.955 114.554 0.013 0.000 2.814 187 T HA 0.473 4.823 4.350 -0.000 0.000 0.284 187 T C 0.196 174.905 174.700 0.016 0.000 0.998 187 T CA 0.194 62.302 62.100 0.012 0.000 0.935 187 T CB 0.389 69.263 68.868 0.010 0.000 1.167 187 T HN 0.746 nan 8.240 nan 0.000 0.545 188 D N -0.031 120.378 120.400 0.016 0.000 2.113 188 D HA 0.211 4.850 4.640 -0.000 0.000 0.255 188 D C 1.459 177.774 176.300 0.025 0.000 1.225 188 D CA 0.085 54.097 54.000 0.019 0.000 0.972 188 D CB -0.076 40.735 40.800 0.017 0.000 1.208 188 D HN 0.672 nan 8.370 nan 0.000 0.526 189 R N -0.139 120.378 120.500 0.028 0.000 1.258 189 R HA -0.354 3.986 4.340 -0.000 0.000 0.031 189 R C 1.497 177.825 176.300 0.046 0.000 0.958 189 R CA 2.877 58.998 56.100 0.035 0.000 1.916 189 R CB -1.505 28.814 30.300 0.033 0.000 0.240 189 R HN 0.639 nan 8.270 nan 0.000 0.707 190 E N -0.088 120.140 120.200 0.046 0.000 2.046 190 E HA -0.112 4.238 4.350 -0.000 0.000 0.190 190 E C 1.649 178.272 176.600 0.039 0.000 0.982 190 E CA 1.173 57.605 56.400 0.054 0.000 0.800 190 E CB -0.220 29.514 29.700 0.057 0.000 0.756 190 E HN 0.437 nan 8.360 nan 0.000 0.449 191 K N 0.766 121.183 120.400 0.029 0.000 2.442 191 K HA -0.207 4.113 4.320 -0.000 0.000 0.199 191 K C 1.680 178.297 176.600 0.027 0.000 1.044 191 K CA 1.094 57.393 56.287 0.020 0.000 0.941 191 K CB 0.179 32.690 32.500 0.017 0.000 0.759 191 K HN -0.047 nan 8.250 nan 0.000 0.472 192 E N 0.010 120.232 120.200 0.037 0.000 2.447 192 E HA 0.083 4.433 4.350 -0.000 0.000 0.204 192 E C 1.385 178.016 176.600 0.051 0.000 0.977 192 E CA 0.168 56.595 56.400 0.045 0.000 0.950 192 E CB 0.126 29.851 29.700 0.042 0.000 0.975 192 E HN 0.260 nan 8.360 nan 0.000 0.496 193 I N 1.693 122.297 120.570 0.056 0.000 2.353 193 I HA -0.135 4.035 4.170 -0.000 0.000 0.248 193 I C 2.300 178.447 176.117 0.051 0.000 1.119 193 I CA 0.698 62.043 61.300 0.075 0.000 1.417 193 I CB -0.391 37.680 38.000 0.117 0.000 1.078 193 I HN 0.293 nan 8.210 nan 0.000 0.421 194 I N 0.783 121.370 120.570 0.029 0.000 2.202 194 I HA -0.253 3.916 4.170 -0.000 0.000 0.242 194 I C 2.520 178.631 176.117 -0.011 0.000 1.091 194 I CA 1.691 62.986 61.300 -0.008 0.000 1.368 194 I CB -1.162 36.816 38.000 -0.036 0.000 1.058 194 I HN 0.253 nan 8.210 nan 0.000 0.410 195 R N 0.834 121.345 120.500 0.020 0.000 2.103 195 R HA -0.273 4.067 4.340 -0.000 0.000 0.242 195 R C 2.544 178.941 176.300 0.162 0.000 1.142 195 R CA 2.376 58.532 56.100 0.093 0.000 0.960 195 R CB -0.451 29.930 30.300 0.136 0.000 0.858 195 R HN 0.637 nan 8.270 nan 0.000 0.439 196 Q N -0.774 119.082 119.800 0.093 0.000 2.224 196 Q HA -0.103 4.237 4.340 -0.000 0.000 0.203 196 Q C 1.624 177.650 176.000 0.044 0.000 0.970 196 Q CA 1.426 57.271 55.803 0.070 0.000 0.865 196 Q CB 0.059 28.816 28.738 0.032 0.000 0.922 196 Q HN 0.502 nan 8.270 nan 0.000 0.445 197 A N -0.093 122.735 122.820 0.013 0.000 1.984 197 A HA 0.202 4.522 4.320 -0.000 0.000 0.214 197 A C 2.107 179.702 177.584 0.019 0.000 1.173 197 A CA 0.808 52.831 52.037 -0.023 0.000 0.673 197 A CB -0.406 18.553 19.000 -0.068 0.000 0.830 197 A HN 0.436 nan 8.150 nan 0.000 0.453 198 A N -0.600 122.224 122.820 0.005 0.000 2.172 198 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 198 A C 1.985 179.703 177.584 0.224 0.000 1.154 198 A CA 1.572 53.553 52.037 -0.092 0.000 0.701 198 A CB -0.399 18.302 19.000 -0.499 0.000 0.789 198 A HN 0.302 nan 8.150 nan 0.000 0.465 199 V N -0.989 119.147 119.914 0.370 0.000 2.403 199 V HA -0.129 3.991 4.120 -0.000 0.000 0.239 199 V C 2.537 178.704 176.094 0.121 0.000 1.041 199 V CA 1.819 64.314 62.300 0.325 0.000 1.051 199 V CB -0.292 31.632 31.823 0.168 0.000 0.704 199 V HN 0.639 nan 8.190 nan 0.000 0.472 200 Q N 0.137 119.973 119.800 0.061 0.000 2.308 200 Q HA -0.251 4.089 4.340 -0.000 0.000 0.209 200 Q C 1.991 177.992 176.000 0.001 0.000 0.985 200 Q CA 1.951 57.761 55.803 0.012 0.000 0.881 200 Q CB -0.244 28.485 28.738 -0.015 0.000 0.917 200 Q HN 0.695 nan 8.270 nan 0.000 0.443 201 Q N -1.277 118.534 119.800 0.019 0.000 2.134 201 Q HA -0.047 4.293 4.340 -0.000 0.000 0.195 201 Q C 2.040 178.018 176.000 -0.038 0.000 0.958 201 Q CA 1.590 57.381 55.803 -0.020 0.000 0.840 201 Q CB 0.094 28.840 28.738 0.013 0.000 0.918 201 Q HN 0.675 nan 8.270 nan 0.000 0.467 202 T N 0.111 114.677 114.554 0.021 0.000 2.699 202 T HA -0.193 4.157 4.350 -0.000 0.000 0.268 202 T C 1.638 176.329 174.700 -0.015 0.000 1.036 202 T CA 1.292 63.400 62.100 0.014 0.000 1.147 202 T CB -0.227 68.726 68.868 0.142 0.000 0.862 202 T HN 0.145 nan 8.240 nan 0.000 0.446 203 K N 1.655 122.054 120.400 -0.002 0.000 2.063 203 K HA -0.133 4.186 4.320 -0.000 0.000 0.208 203 K C 2.278 178.856 176.600 -0.036 0.000 1.048 203 K CA 1.787 58.063 56.287 -0.018 0.000 0.928 203 K CB -0.197 32.292 32.500 -0.017 0.000 0.713 203 K HN 0.786 nan 8.250 nan 0.000 0.442 204 E N 0.525 120.693 120.200 -0.054 0.000 2.419 204 E HA 0.074 4.424 4.350 -0.000 0.000 0.190 204 E C 0.204 176.747 176.600 -0.095 0.000 1.040 204 E CA -0.218 56.141 56.400 -0.069 0.000 0.900 204 E CB 0.035 29.688 29.700 -0.078 0.000 1.054 204 E HN 0.169 nan 8.360 nan 0.000 0.462 205 M N 2.393 121.924 119.600 -0.115 0.000 2.180 205 M HA 0.122 4.601 4.480 -0.000 0.000 0.358 205 M C -0.914 175.317 176.300 -0.114 0.000 1.233 205 M CA -0.340 54.853 55.300 -0.178 0.000 1.114 205 M CB 1.106 33.522 32.600 -0.306 0.000 1.594 205 M HN -0.138 nan 8.290 nan 0.000 0.467 206 D N 5.276 125.643 120.400 -0.056 0.000 2.427 206 D HA 0.222 4.862 4.640 -0.000 0.000 0.226 206 D C 0.057 176.440 176.300 0.139 0.000 1.076 206 D CA -0.457 53.566 54.000 0.040 0.000 0.849 206 D CB 0.891 41.729 40.800 0.064 0.000 1.052 206 D HN 0.563 nan 8.370 nan 0.000 0.515 207 L N 2.842 124.129 121.223 0.107 0.000 2.610 207 L HA 0.047 4.387 4.340 -0.000 0.000 0.232 207 L C 2.073 179.180 176.870 0.394 0.000 1.149 207 L CA 0.393 55.349 54.840 0.192 0.000 0.872 207 L CB -1.016 41.090 42.059 0.078 0.000 0.992 207 L HN 0.364 nan 8.230 nan 0.000 0.447 208 S N -2.436 113.431 115.700 0.278 0.000 2.575 208 S HA 0.303 4.772 4.470 -0.000 0.000 0.215 208 S C 0.460 175.185 174.600 0.208 0.000 0.966 208 S CA -0.124 58.206 58.200 0.215 0.000 0.911 208 S CB 0.234 63.521 63.200 0.144 0.000 0.780 208 S HN 0.098 nan 8.310 nan 0.000 0.514 209 V N 1.115 121.174 119.914 0.241 0.000 3.012 209 V HA 0.823 4.943 4.120 -0.000 0.000 0.307 209 V C -1.443 174.633 176.094 -0.030 0.000 1.166 209 V CA -0.187 62.159 62.300 0.076 0.000 0.974 209 V CB 2.107 33.881 31.823 -0.081 0.000 1.040 209 V HN 0.658 nan 8.190 nan 0.000 0.428 210 V N 3.487 123.314 119.914 -0.145 0.000 3.242 210 V HA 0.772 4.892 4.120 -0.000 0.000 0.298 210 V C -1.303 174.650 176.094 -0.235 0.000 1.352 210 V CA -1.038 61.077 62.300 -0.309 0.000 1.052 210 V CB 2.397 33.896 31.823 -0.540 0.000 1.101 210 V HN 0.965 nan 8.190 nan 0.000 0.446 211 R N 1.711 122.080 120.500 -0.218 0.000 2.621 211 R HA 0.743 5.083 4.340 -0.000 0.000 0.292 211 R C -1.275 174.874 176.300 -0.251 0.000 0.969 211 R CA -0.839 55.142 56.100 -0.198 0.000 0.887 211 R CB 2.323 32.534 30.300 -0.147 0.000 1.180 211 R HN 0.770 nan 8.270 nan 0.000 0.450 212 L N 2.938 123.966 121.223 -0.325 0.000 2.371 212 L HA 0.455 4.795 4.340 -0.000 0.000 0.272 212 L C 0.202 176.684 176.870 -0.647 0.000 1.124 212 L CA -0.104 54.416 54.840 -0.532 0.000 0.816 212 L CB 0.718 42.337 42.059 -0.733 0.000 1.129 212 L HN 0.471 nan 8.230 nan 0.000 0.448 213 M N 3.642 122.872 119.600 -0.616 0.000 2.078 213 M HA 0.468 4.948 4.480 -0.000 0.000 0.320 213 M C -1.513 174.492 176.300 -0.492 0.000 0.969 213 M CA -0.416 54.612 55.300 -0.453 0.000 0.929 213 M CB 0.803 33.289 32.600 -0.191 0.000 1.504 213 M HN 0.262 nan 8.290 nan 0.000 0.419 214 F N 2.513 122.388 119.950 -0.126 0.000 2.404 214 F HA 0.488 5.015 4.527 -0.001 0.000 0.345 214 F C 0.359 176.089 175.800 -0.116 0.000 1.110 214 F CA -0.342 57.578 58.000 -0.133 0.000 1.130 214 F CB 1.628 40.539 39.000 -0.149 0.000 1.129 214 F HN 0.396 nan 8.300 nan 0.000 0.500 215 T N 2.864 117.465 114.554 0.078 0.000 2.985 215 T HA 0.616 4.966 4.350 -0.000 0.000 0.315 215 T C -0.395 174.241 174.700 -0.106 0.000 1.001 215 T CA -0.634 61.395 62.100 -0.118 0.000 1.016 215 T CB 0.931 69.643 68.868 -0.259 0.000 0.993 215 T HN 0.731 nan 8.240 nan 0.000 0.454 216 A N 3.204 125.911 122.820 -0.189 0.000 2.327 216 A HA 0.822 5.141 4.320 -0.000 0.000 0.283 216 A C -0.845 176.538 177.584 -0.335 0.000 1.127 216 A CA -0.314 51.651 52.037 -0.120 0.000 0.810 216 A CB 0.135 19.079 19.000 -0.093 0.000 1.066 216 A HN 0.704 nan 8.150 nan 0.000 0.492 217 F N 2.150 122.061 119.950 -0.065 0.000 2.460 217 F HA 0.420 4.946 4.527 -0.001 0.000 0.341 217 F C 0.156 176.021 175.800 0.108 0.000 1.130 217 F CA -0.396 57.603 58.000 -0.001 0.000 0.962 217 F CB 1.395 40.417 39.000 0.036 0.000 1.171 217 F HN 0.372 nan 8.300 nan 0.000 0.436 218 L N 4.940 126.244 121.223 0.135 0.000 2.439 218 L HA 0.463 4.803 4.340 -0.000 0.000 0.259 218 L C -2.201 174.752 176.870 0.138 0.000 1.129 218 L CA -1.996 52.863 54.840 0.032 0.000 0.803 218 L CB 1.092 42.934 42.059 -0.362 0.000 1.161 218 L HN 0.283 nan 8.230 nan 0.000 0.462 219 P HA 0.125 nan 4.420 nan 0.000 0.292 219 P C -1.344 175.863 177.300 -0.155 0.000 1.326 219 P CA -0.271 62.623 63.100 -0.345 0.000 0.787 219 P CB 1.264 32.631 31.700 -0.555 0.000 0.903 220 D N 2.773 123.099 120.400 -0.123 0.000 2.427 220 D HA 0.252 4.891 4.640 -0.000 0.000 0.226 220 D C -0.126 176.131 176.300 -0.072 0.000 1.076 220 D CA 0.380 54.342 54.000 -0.062 0.000 0.849 220 D CB 0.390 41.177 40.800 -0.022 0.000 1.052 220 D HN 0.246 nan 8.370 nan 0.000 0.515 221 S N 1.296 116.958 115.700 -0.063 0.000 3.194 221 S HA -0.282 4.187 4.470 -0.000 0.000 0.667 221 S C 1.089 175.644 174.600 -0.075 0.000 2.742 221 S CA 1.287 59.453 58.200 -0.055 0.000 2.901 221 S CB -0.946 62.235 63.200 -0.032 0.000 0.318 221 S HN 1.187 nan 8.310 nan 0.000 1.690 222 T N -2.549 111.971 114.554 -0.057 0.000 6.478 222 T HA -0.196 4.153 4.350 -0.000 0.000 0.314 222 T C 2.139 176.785 174.700 -0.090 0.000 1.477 222 T CA 2.148 64.214 62.100 -0.057 0.000 2.503 222 T CB -2.421 66.420 68.868 -0.044 0.000 2.322 222 T HN 2.689 nan 8.240 nan 0.000 1.095 223 G N 0.018 108.741 108.800 -0.129 0.000 2.353 223 G HA2 -0.348 3.611 3.960 -0.000 0.000 0.258 223 G HA3 -0.348 3.611 3.960 -0.000 0.000 0.258 223 G C 0.591 175.252 174.900 -0.397 0.000 1.013 223 G CA 1.198 46.174 45.100 -0.208 0.000 0.622 223 G HN 2.041 nan 8.290 nan 0.000 0.535 224 S N -0.116 115.420 115.700 -0.273 0.000 2.569 224 S HA 0.434 4.904 4.470 -0.000 0.000 0.274 224 S C 0.067 174.411 174.600 -0.427 0.000 1.353 224 S CA -0.118 57.926 58.200 -0.260 0.000 1.023 224 S CB -0.018 63.131 63.200 -0.084 0.000 0.876 224 S HN 0.462 nan 8.310 nan 0.000 0.540 225 F N 2.360 122.321 119.950 0.018 0.000 2.313 225 F HA 0.344 4.871 4.527 -0.000 0.000 0.369 225 F C 1.382 177.228 175.800 0.077 0.000 1.109 225 F CA -0.426 57.602 58.000 0.048 0.000 1.132 225 F CB 1.244 40.267 39.000 0.038 0.000 1.291 225 F HN 0.727 nan 8.300 nan 0.000 0.496 226 T N -1.550 113.128 114.554 0.206 0.000 3.080 226 T HA 0.170 4.520 4.350 -0.000 0.000 0.280 226 T C 0.725 175.550 174.700 0.208 0.000 0.926 226 T CA -0.422 61.808 62.100 0.217 0.000 0.883 226 T CB 0.078 69.010 68.868 0.107 0.000 1.194 226 T HN 0.295 nan 8.240 nan 0.000 0.541 227 R N 2.748 123.332 120.500 0.141 0.000 2.429 227 R HA 0.281 4.620 4.340 -0.000 0.000 0.302 227 R C 0.092 176.371 176.300 -0.036 0.000 1.268 227 R CA -0.286 55.834 56.100 0.035 0.000 1.090 227 R CB 0.336 30.617 30.300 -0.031 0.000 1.102 227 R HN 0.198 nan 8.270 nan 0.000 0.522 228 R N 5.363 125.797 120.500 -0.110 0.000 2.325 228 R HA 0.117 4.457 4.340 -0.000 0.000 0.323 228 R C -0.163 175.904 176.300 -0.389 0.000 1.177 228 R CA -0.263 55.538 56.100 -0.498 0.000 1.018 228 R CB 0.114 30.119 30.300 -0.492 0.000 1.070 228 R HN 0.462 nan 8.270 nan 0.000 0.495 229 L N 2.365 123.363 121.223 -0.374 0.000 2.483 229 L HA 0.028 4.368 4.340 -0.000 0.000 0.275 229 L C 0.768 177.507 176.870 -0.218 0.000 1.220 229 L CA -0.037 54.665 54.840 -0.231 0.000 0.833 229 L CB 0.100 42.051 42.059 -0.180 0.000 1.102 229 L HN 0.546 nan 8.230 nan 0.000 0.490 230 E N 4.233 124.365 120.200 -0.114 0.000 2.493 230 E HA 0.049 4.399 4.350 -0.000 0.000 0.255 230 E C -2.134 174.418 176.600 -0.081 0.000 0.999 230 E CA -0.995 55.356 56.400 -0.082 0.000 0.934 230 E CB 0.286 29.969 29.700 -0.028 0.000 0.940 230 E HN 0.198 nan 8.360 nan 0.000 0.473 231 P HA 0.059 nan 4.420 nan 0.000 0.273 231 P C -0.984 176.310 177.300 -0.009 0.000 1.250 231 P CA -0.421 62.635 63.100 -0.073 0.000 0.793 231 P CB 0.914 32.558 31.700 -0.093 0.000 1.011 232 V N 1.016 120.943 119.914 0.022 0.000 2.733 232 V HA 0.377 4.496 4.120 -0.000 0.000 0.306 232 V C -0.531 175.582 176.094 0.031 0.000 1.084 232 V CA -0.908 61.424 62.300 0.052 0.000 0.905 232 V CB 1.949 33.832 31.823 0.100 0.000 1.010 232 V HN 0.457 nan 8.190 nan 0.000 0.424 233 V N 4.368 124.281 119.914 -0.000 0.000 2.567 233 V HA 0.857 4.977 4.120 -0.000 0.000 0.289 233 V C 0.463 176.541 176.094 -0.025 0.000 1.049 233 V CA 0.333 62.599 62.300 -0.057 0.000 0.969 233 V CB 1.176 32.968 31.823 -0.050 0.000 0.995 233 V HN 1.191 nan 8.190 nan 0.000 0.471 234 S N 2.680 118.330 115.700 -0.084 0.000 2.671 234 S HA 0.396 4.865 4.470 -0.000 0.000 0.272 234 S C -0.038 174.544 174.600 -0.030 0.000 1.174 234 S CA -0.616 57.576 58.200 -0.014 0.000 1.004 234 S CB 0.739 63.915 63.200 -0.040 0.000 1.077 234 S HN 0.840 nan 8.310 nan 0.000 0.553 235 D N 0.689 121.086 120.400 -0.005 0.000 2.384 235 D HA 0.491 5.131 4.640 -0.000 0.000 0.244 235 D C 0.432 176.695 176.300 -0.062 0.000 1.251 235 D CA 0.114 54.110 54.000 -0.007 0.000 0.961 235 D CB 0.427 41.247 40.800 0.032 0.000 1.116 235 D HN 0.828 nan 8.370 nan 0.000 0.484 236 A N 0.345 123.114 122.820 -0.084 0.000 2.386 236 A HA 0.408 4.727 4.320 -0.000 0.000 0.248 236 A C 0.083 177.487 177.584 -0.300 0.000 1.082 236 A CA -0.032 51.836 52.037 -0.282 0.000 0.789 236 A CB 0.156 18.880 19.000 -0.460 0.000 1.025 236 A HN 0.475 nan 8.150 nan 0.000 0.490 237 I N 1.822 122.173 120.570 -0.364 0.000 2.476 237 I HA 0.224 4.393 4.170 -0.000 0.000 0.281 237 I C -1.440 174.632 176.117 -0.074 0.000 1.040 237 I CA -0.228 61.021 61.300 -0.085 0.000 1.094 237 I CB 1.178 39.221 38.000 0.071 0.000 1.219 237 I HN 0.622 nan 8.210 nan 0.000 0.450 238 Y N 3.415 123.794 120.300 0.132 0.000 2.327 238 Y HA 0.216 4.766 4.550 -0.001 0.000 0.336 238 Y C 0.492 176.267 175.900 -0.207 0.000 1.035 238 Y CA -0.804 57.305 58.100 0.015 0.000 1.165 238 Y CB 0.537 38.990 38.460 -0.011 0.000 1.181 238 Y HN 0.468 nan 8.280 nan 0.000 0.494 239 D N 1.554 121.648 120.400 -0.510 0.000 2.412 239 D HA -0.036 4.604 4.640 -0.000 0.000 0.257 239 D C 1.128 177.198 176.300 -0.384 0.000 1.217 239 D CA 0.308 53.671 54.000 -1.061 0.000 0.897 239 D CB 0.871 40.875 40.800 -1.327 0.000 1.132 239 D HN 0.568 nan 8.370 nan 0.000 0.493 240 S N 3.134 118.668 115.700 -0.278 0.000 2.584 240 S HA -0.184 4.286 4.470 -0.000 0.000 0.240 240 S C 1.542 176.064 174.600 -0.131 0.000 0.975 240 S CA 0.526 58.644 58.200 -0.136 0.000 0.949 240 S CB -0.058 63.090 63.200 -0.086 0.000 0.761 240 S HN 0.361 nan 8.310 nan 0.000 0.536 241 K N 1.609 121.909 120.400 -0.168 0.000 2.374 241 K HA 0.473 4.793 4.320 -0.000 0.000 0.196 241 K C 0.298 176.860 176.600 -0.063 0.000 1.023 241 K CA 0.218 56.445 56.287 -0.100 0.000 1.103 241 K CB 0.010 32.458 32.500 -0.086 0.000 0.848 241 K HN 0.418 nan 8.250 nan 0.000 0.528 242 A N 1.913 124.689 122.820 -0.074 0.000 2.310 242 A HA 0.302 4.621 4.320 -0.000 0.000 0.300 242 A C -1.704 175.855 177.584 -0.043 0.000 1.269 242 A CA -1.337 50.683 52.037 -0.029 0.000 0.909 242 A CB 0.206 19.199 19.000 -0.012 0.000 1.144 242 A HN 0.141 nan 8.150 nan 0.000 0.540 243 P HA -0.237 nan 4.420 nan 0.000 0.218 243 P C 0.675 177.932 177.300 -0.072 0.000 1.146 243 P CA 1.810 64.867 63.100 -0.071 0.000 0.813 243 P CB -0.054 31.602 31.700 -0.074 0.000 0.778 244 N N -0.123 118.548 118.700 -0.048 0.000 2.467 244 N HA 0.128 4.867 4.740 -0.000 0.000 0.184 244 N C 0.528 175.994 175.510 -0.074 0.000 1.106 244 N CA 0.523 53.541 53.050 -0.053 0.000 0.892 244 N CB -0.149 38.322 38.487 -0.026 0.000 0.969 244 N HN 0.038 nan 8.380 nan 0.000 0.454 245 A N -0.104 122.671 122.820 -0.075 0.000 3.399 245 A HA 0.489 4.809 4.320 -0.000 0.000 0.262 245 A C -0.319 177.207 177.584 -0.096 0.000 1.145 245 A CA -0.608 51.357 52.037 -0.121 0.000 0.916 245 A CB -0.324 18.598 19.000 -0.130 0.000 1.360 245 A HN 0.313 nan 8.150 nan 0.000 0.628 246 S N 0.124 115.768 115.700 -0.092 0.000 2.759 246 S HA 0.649 5.119 4.470 -0.000 0.000 0.310 246 S C -0.257 174.300 174.600 -0.071 0.000 1.123 246 S CA -0.933 57.225 58.200 -0.070 0.000 0.959 246 S CB 0.903 64.064 63.200 -0.066 0.000 1.172 246 S HN 0.373 nan 8.310 nan 0.000 0.539 247 N N 0.530 119.202 118.700 -0.047 0.000 2.525 247 N HA 0.328 5.068 4.740 -0.000 0.000 0.271 247 N C -0.749 174.732 175.510 -0.049 0.000 1.194 247 N CA -0.069 52.954 53.050 -0.043 0.000 0.964 247 N CB 0.371 38.845 38.487 -0.022 0.000 1.126 247 N HN 0.528 nan 8.380 nan 0.000 0.452 248 L N 1.301 122.491 121.223 -0.055 0.000 2.325 248 L HA 0.480 4.819 4.340 -0.000 0.000 0.279 248 L C 0.484 177.327 176.870 -0.045 0.000 1.054 248 L CA -0.445 54.360 54.840 -0.059 0.000 0.804 248 L CB 1.087 43.103 42.059 -0.073 0.000 1.200 248 L HN 0.339 nan 8.230 nan 0.000 0.436 249 K N 3.674 124.051 120.400 -0.039 0.000 2.553 249 K HA 0.423 4.743 4.320 -0.000 0.000 0.250 249 K C -1.071 175.514 176.600 -0.025 0.000 0.953 249 K CA -0.533 55.739 56.287 -0.026 0.000 0.800 249 K CB 1.761 34.255 32.500 -0.009 0.000 1.243 249 K HN 0.580 nan 8.250 nan 0.000 0.435 250 I N 4.814 125.366 120.570 -0.031 0.000 2.191 250 I HA 0.066 4.236 4.170 -0.000 0.000 0.289 250 I C 0.540 176.658 176.117 0.001 0.000 1.141 250 I CA -0.697 60.588 61.300 -0.025 0.000 1.430 250 I CB 0.758 38.733 38.000 -0.042 0.000 1.497 250 I HN 0.250 nan 8.210 nan 0.000 0.636 251 V N 5.838 125.761 119.914 0.015 0.000 2.540 251 V HA 0.023 4.143 4.120 -0.000 0.000 0.297 251 V C 1.171 177.287 176.094 0.037 0.000 1.024 251 V CA 0.011 62.325 62.300 0.023 0.000 1.105 251 V CB 0.259 32.099 31.823 0.029 0.000 0.938 251 V HN 0.914 nan 8.190 nan 0.000 0.482 252 R N 6.065 126.586 120.500 0.036 0.000 3.958 252 R HA -0.180 4.160 4.340 -0.000 0.000 0.086 252 R C -0.220 176.126 176.300 0.077 0.000 0.508 252 R CA 1.382 57.512 56.100 0.050 0.000 0.709 252 R CB -0.208 30.117 30.300 0.041 0.000 1.247 252 R HN 0.919 nan 8.270 nan 0.000 0.180 253 M N 1.907 121.567 119.600 0.099 0.000 2.811 253 M HA 0.362 4.842 4.480 -0.000 0.000 0.303 253 M C 0.140 176.530 176.300 0.151 0.000 1.227 253 M CA -0.860 54.528 55.300 0.148 0.000 0.874 253 M CB 1.108 33.821 32.600 0.187 0.000 1.681 253 M HN 0.364 nan 8.290 nan 0.000 0.500 254 D N 1.169 121.682 120.400 0.188 0.000 2.003 254 D HA 0.030 4.669 4.640 -0.000 0.000 0.251 254 D C 0.048 176.427 176.300 0.131 0.000 1.063 254 D CA 1.409 55.497 54.000 0.146 0.000 0.968 254 D CB 0.154 41.054 40.800 0.167 0.000 1.349 254 D HN 0.536 nan 8.370 nan 0.000 0.514 255 R N -0.370 120.224 120.500 0.157 0.000 2.340 255 R HA 0.259 4.598 4.340 -0.000 0.000 0.300 255 R C 0.585 177.000 176.300 0.191 0.000 1.069 255 R CA 0.026 56.210 56.100 0.140 0.000 0.984 255 R CB 0.772 31.153 30.300 0.135 0.000 1.003 255 R HN 0.139 nan 8.270 nan 0.000 0.459 256 T N 0.977 115.570 114.554 0.064 0.000 3.144 256 T HA 0.222 4.572 4.350 -0.000 0.000 0.249 256 T C -0.083 174.353 174.700 -0.440 0.000 1.089 256 T CA 0.308 62.416 62.100 0.012 0.000 0.989 256 T CB 0.273 69.142 68.868 0.003 0.000 0.992 256 T HN 0.727 nan 8.240 nan 0.000 0.540 257 A N -0.165 122.301 122.820 -0.591 0.000 2.594 257 A HA 0.731 5.051 4.320 -0.000 0.000 0.296 257 A C -0.478 176.842 177.584 -0.441 0.000 1.056 257 A CA -0.488 50.899 52.037 -1.083 0.000 0.693 257 A CB 0.927 19.662 19.000 -0.441 0.000 1.278 257 A HN 0.288 nan 8.150 nan 0.000 0.408 258 G N -0.760 107.752 108.800 -0.480 0.000 2.690 258 G HA2 0.569 4.528 3.960 -0.000 0.000 0.291 258 G HA3 0.569 4.528 3.960 -0.000 0.000 0.291 258 G C -0.366 174.047 174.900 -0.811 0.000 1.403 258 G CA -0.061 44.865 45.100 -0.288 0.000 0.864 258 G HN 1.676 nan 8.290 nan 0.000 0.480 259 C N 0.192 118.944 119.300 -0.913 0.000 2.665 259 C HA 0.196 4.655 4.460 -0.000 0.000 0.416 259 C C 2.042 176.899 174.990 -0.222 0.000 1.305 259 C CA -0.129 58.453 59.018 -0.726 0.000 1.903 259 C CB 0.061 27.674 27.740 -0.211 0.000 2.704 259 C HN 0.540 nan 8.230 nan 0.000 0.629 260 V N 4.511 124.322 119.914 -0.172 0.000 3.444 260 V HA -0.062 4.058 4.120 -0.000 0.000 0.271 260 V C 2.246 178.264 176.094 -0.126 0.000 1.188 260 V CA 2.000 64.192 62.300 -0.180 0.000 1.168 260 V CB -1.014 30.697 31.823 -0.188 0.000 0.810 260 V HN 1.039 nan 8.190 nan 0.000 0.500 261 T N -0.119 114.393 114.554 -0.069 0.000 3.169 261 T HA 0.356 4.706 4.350 -0.000 0.000 0.250 261 T C 1.210 175.902 174.700 -0.013 0.000 1.111 261 T CA 0.808 62.887 62.100 -0.036 0.000 1.010 261 T CB -0.786 68.074 68.868 -0.013 0.000 0.984 261 T HN 0.806 nan 8.240 nan 0.000 0.537 262 G N 0.573 109.373 108.800 0.000 0.000 2.591 262 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.278 262 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.278 262 G C 0.978 175.891 174.900 0.021 0.000 1.293 262 G CA -0.021 45.097 45.100 0.029 0.000 0.930 262 G HN 1.469 nan 8.290 nan 0.000 0.562 263 G N -1.874 106.943 108.800 0.028 0.000 2.196 263 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.268 263 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.268 263 G C 0.352 175.260 174.900 0.014 0.000 0.975 263 G CA 1.377 46.493 45.100 0.027 0.000 0.648 263 G HN 1.206 nan 8.290 nan 0.000 0.538 264 E N 1.038 121.237 120.200 -0.002 0.000 2.220 264 E HA 0.211 4.560 4.350 -0.000 0.000 0.272 264 E C 0.501 177.053 176.600 -0.081 0.000 1.099 264 E CA -0.093 56.299 56.400 -0.014 0.000 0.907 264 E CB 0.827 30.533 29.700 0.010 0.000 1.022 264 E HN 0.687 nan 8.360 nan 0.000 0.428 265 E N 3.595 123.773 120.200 -0.037 0.000 2.166 265 E HA 0.165 4.514 4.350 -0.000 0.000 0.279 265 E C -0.817 175.756 176.600 -0.045 0.000 1.095 265 E CA -0.410 55.961 56.400 -0.049 0.000 0.888 265 E CB 0.279 30.008 29.700 0.049 0.000 1.041 265 E HN 0.223 nan 8.360 nan 0.000 0.414 266 I N 4.751 125.180 120.570 -0.234 0.000 2.569 266 I HA 0.210 4.379 4.170 -0.000 0.000 0.296 266 I C -1.074 175.138 176.117 0.158 0.000 1.028 266 I CA -0.682 60.574 61.300 -0.074 0.000 1.082 266 I CB 1.251 39.118 38.000 -0.220 0.000 1.264 266 I HN 0.459 nan 8.210 nan 0.000 0.429 267 Y N 5.740 126.081 120.300 0.067 0.000 2.350 267 Y HA 0.541 5.091 4.550 -0.000 0.000 0.340 267 Y C -0.143 175.860 175.900 0.171 0.000 1.006 267 Y CA -0.442 57.728 58.100 0.117 0.000 1.166 267 Y CB 1.152 39.654 38.460 0.069 0.000 1.168 267 Y HN 0.365 nan 8.280 nan 0.000 0.502 268 L N 5.596 126.978 121.223 0.264 0.000 2.325 268 L HA 0.559 4.899 4.340 -0.000 0.000 0.281 268 L C -1.449 175.487 176.870 0.110 0.000 1.004 268 L CA -0.565 54.392 54.840 0.195 0.000 0.823 268 L CB 0.775 42.931 42.059 0.163 0.000 1.236 268 L HN 0.531 nan 8.230 nan 0.000 0.415 269 L N 5.295 126.587 121.223 0.114 0.000 2.334 269 L HA 0.647 4.987 4.340 -0.000 0.000 0.277 269 L C -0.247 176.667 176.870 0.072 0.000 1.075 269 L CA -0.578 54.323 54.840 0.102 0.000 0.804 269 L CB 1.411 43.530 42.059 0.099 0.000 1.174 269 L HN 0.835 nan 8.230 nan 0.000 0.438 270 C N -0.882 118.476 119.300 0.096 0.000 3.306 270 C HA 0.475 4.934 4.460 -0.000 0.000 0.335 270 C C -1.012 174.072 174.990 0.156 0.000 1.382 270 C CA -1.132 57.927 59.018 0.069 0.000 1.254 270 C CB 1.619 29.351 27.740 -0.013 0.000 1.555 270 C HN 0.674 nan 8.230 nan 0.000 0.463 271 D N 1.101 121.558 120.400 0.096 0.000 2.304 271 D HA 0.291 4.930 4.640 -0.000 0.000 0.247 271 D C -0.096 176.172 176.300 -0.054 0.000 1.089 271 D CA 0.252 54.335 54.000 0.137 0.000 0.910 271 D CB 1.086 41.925 40.800 0.064 0.000 1.199 271 D HN 0.746 nan 8.370 nan 0.000 0.426 272 K N 0.579 120.855 120.400 -0.208 0.000 2.490 272 K HA -0.047 4.273 4.320 -0.000 0.000 0.264 272 K C -0.516 175.884 176.600 -0.334 0.000 1.027 272 K CA 0.549 56.503 56.287 -0.555 0.000 1.139 272 K CB -0.041 32.243 32.500 -0.360 0.000 0.792 272 K HN 0.274 nan 8.250 nan 0.000 0.479 273 V N 0.686 120.380 119.914 -0.367 0.000 3.159 273 V HA 0.369 4.488 4.120 -0.000 0.000 0.308 273 V C -1.174 174.799 176.094 -0.201 0.000 1.190 273 V CA -1.054 61.109 62.300 -0.228 0.000 1.037 273 V CB 2.112 33.819 31.823 -0.192 0.000 1.060 273 V HN 0.733 nan 8.190 nan 0.000 0.437 274 Q N 1.396 121.117 119.800 -0.132 0.000 2.506 274 Q HA 0.306 4.646 4.340 -0.000 0.000 0.242 274 Q C 0.777 176.743 176.000 -0.055 0.000 1.060 274 Q CA -0.511 55.235 55.803 -0.096 0.000 0.826 274 Q CB 1.573 30.265 28.738 -0.077 0.000 1.169 274 Q HN 0.923 nan 8.270 nan 0.000 0.521 275 K N 0.326 120.698 120.400 -0.046 0.000 2.192 275 K HA -0.313 4.007 4.320 -0.000 0.000 0.214 275 K C 0.423 177.062 176.600 0.064 0.000 1.046 275 K CA 2.248 58.550 56.287 0.025 0.000 0.937 275 K CB -0.153 32.365 32.500 0.029 0.000 0.734 275 K HN 0.350 nan 8.250 nan 0.000 0.473 276 D N -0.035 120.373 120.400 0.014 0.000 2.347 276 D HA -0.062 4.577 4.640 -0.000 0.000 0.215 276 D C 0.705 176.993 176.300 -0.020 0.000 0.976 276 D CA 1.181 55.180 54.000 -0.002 0.000 0.884 276 D CB 0.065 40.856 40.800 -0.016 0.000 0.915 276 D HN 0.483 nan 8.370 nan 0.000 0.526 277 D N -0.972 119.415 120.400 -0.022 0.000 2.527 277 D HA 0.090 4.730 4.640 -0.000 0.000 0.224 277 D C -0.302 175.975 176.300 -0.039 0.000 1.217 277 D CA -0.342 53.633 54.000 -0.042 0.000 0.819 277 D CB 0.663 41.432 40.800 -0.051 0.000 1.061 277 D HN -0.075 nan 8.370 nan 0.000 0.515 278 I N 1.415 121.985 120.570 -0.000 0.000 2.676 278 I HA 0.442 4.612 4.170 -0.000 0.000 0.309 278 I C -1.135 175.043 176.117 0.101 0.000 0.990 278 I CA -0.411 60.896 61.300 0.012 0.000 1.168 278 I CB 1.327 39.317 38.000 -0.017 0.000 1.343 278 I HN 0.092 nan 8.210 nan 0.000 0.482 279 Q N 6.157 126.001 119.800 0.074 0.000 2.435 279 Q HA 0.542 4.882 4.340 -0.000 0.000 0.282 279 Q C -1.943 174.123 176.000 0.110 0.000 1.020 279 Q CA -0.818 55.075 55.803 0.150 0.000 0.820 279 Q CB 1.736 30.458 28.738 -0.026 0.000 1.436 279 Q HN 0.590 nan 8.270 nan 0.000 0.395 280 I N 1.959 122.631 120.570 0.170 0.000 2.347 280 I HA 0.386 4.556 4.170 -0.000 0.000 0.283 280 I C -0.238 175.902 176.117 0.038 0.000 1.058 280 I CA -0.547 60.714 61.300 -0.065 0.000 1.202 280 I CB 0.912 38.686 38.000 -0.376 0.000 1.386 280 I HN 0.537 nan 8.210 nan 0.000 0.475 281 R N 6.479 126.981 120.500 0.005 0.000 2.205 281 R HA 0.406 4.745 4.340 -0.000 0.000 0.342 281 R C -1.064 175.123 176.300 -0.189 0.000 1.058 281 R CA -0.402 55.643 56.100 -0.091 0.000 0.904 281 R CB 0.488 30.839 30.300 0.085 0.000 1.089 281 R HN 0.286 nan 8.270 nan 0.000 0.471 282 F N 4.775 124.591 119.950 -0.223 0.000 2.382 282 F HA 0.327 4.854 4.527 -0.001 0.000 0.331 282 F C 0.048 175.806 175.800 -0.070 0.000 1.121 282 F CA 0.275 58.240 58.000 -0.058 0.000 1.183 282 F CB 0.882 39.831 39.000 -0.084 0.000 1.207 282 F HN 0.478 nan 8.300 nan 0.000 0.555 283 Y N -0.812 119.560 120.300 0.119 0.000 2.620 283 Y HA 0.575 5.125 4.550 -0.000 0.000 0.331 283 Y C -1.654 174.462 175.900 0.360 0.000 1.173 283 Y CA -1.349 56.790 58.100 0.064 0.000 1.076 283 Y CB 1.254 39.697 38.460 -0.029 0.000 1.336 283 Y HN 0.613 nan 8.280 nan 0.000 0.459 284 E N 1.250 121.736 120.200 0.476 0.000 2.331 284 E HA 0.346 4.695 4.350 -0.000 0.000 0.275 284 E C -1.558 175.191 176.600 0.249 0.000 0.895 284 E CA -0.823 55.749 56.400 0.288 0.000 0.753 284 E CB 2.009 31.996 29.700 0.478 0.000 1.216 284 E HN 0.833 nan 8.360 nan 0.000 0.434 285 E N 3.652 123.915 120.200 0.105 0.000 2.427 285 E HA 0.052 4.401 4.350 -0.000 0.000 0.259 285 E C -0.687 175.961 176.600 0.081 0.000 1.267 285 E CA -0.274 56.194 56.400 0.113 0.000 1.425 285 E CB 0.252 30.004 29.700 0.086 0.000 1.482 285 E HN 0.407 nan 8.360 nan 0.000 0.460 286 E N 1.248 121.509 120.200 0.102 0.000 2.708 286 E HA -0.160 4.190 4.350 -0.000 0.000 0.260 286 E C -0.100 176.530 176.600 0.051 0.000 0.937 286 E CA 0.086 56.527 56.400 0.068 0.000 0.953 286 E CB 0.481 30.221 29.700 0.067 0.000 0.915 286 E HN 0.092 nan 8.360 nan 0.000 0.487 287 E N 3.648 123.869 120.200 0.035 0.000 3.111 287 E HA -0.210 4.139 4.350 -0.000 0.000 0.230 287 E C -0.279 176.340 176.600 0.032 0.000 1.035 287 E CA 0.543 56.961 56.400 0.029 0.000 0.944 287 E CB -0.671 29.041 29.700 0.021 0.000 0.919 287 E HN 0.493 nan 8.360 nan 0.000 0.554 288 N N 2.877 121.599 118.700 0.036 0.000 2.651 288 N HA -0.250 4.489 4.740 -0.000 0.000 0.249 288 N C 0.588 176.118 175.510 0.033 0.000 1.054 288 N CA 1.144 54.215 53.050 0.035 0.000 0.765 288 N CB -0.788 37.716 38.487 0.029 0.000 0.988 288 N HN 0.594 nan 8.380 nan 0.000 0.543 289 G N -1.993 106.829 108.800 0.038 0.000 3.079 289 G HA2 0.511 4.471 3.960 -0.000 0.000 0.233 289 G HA3 0.511 4.471 3.960 -0.000 0.000 0.233 289 G C 0.767 175.693 174.900 0.044 0.000 1.062 289 G CA 0.698 45.818 45.100 0.034 0.000 0.809 289 G HN 0.714 nan 8.290 nan 0.000 0.535 290 G N -1.110 107.725 108.800 0.058 0.000 2.441 290 G HA2 0.389 4.349 3.960 -0.000 0.000 0.222 290 G HA3 0.389 4.349 3.960 -0.000 0.000 0.222 290 G C -1.983 172.975 174.900 0.096 0.000 1.254 290 G CA 0.187 45.329 45.100 0.070 0.000 0.959 290 G HN 0.777 nan 8.290 nan 0.000 0.474 291 V N 0.077 120.063 119.914 0.119 0.000 2.674 291 V HA 0.406 4.526 4.120 -0.000 0.000 0.279 291 V C -0.929 175.279 176.094 0.190 0.000 1.051 291 V CA -0.435 61.958 62.300 0.156 0.000 0.912 291 V CB 1.519 33.414 31.823 0.120 0.000 1.044 291 V HN 0.920 nan 8.190 nan 0.000 0.464 292 W N 5.253 126.593 121.300 0.067 0.000 2.202 292 W HA 0.631 5.291 4.660 -0.001 0.000 0.332 292 W C 0.305 176.882 176.519 0.097 0.000 1.263 292 W CA 0.181 57.553 57.345 0.044 0.000 1.223 292 W CB 0.818 30.279 29.460 0.001 0.000 1.128 292 W HN 0.727 nan 8.180 nan 0.000 0.573 293 E N 4.248 123.739 120.200 -1.180 0.000 2.354 293 E HA 0.627 4.977 4.350 -0.000 0.000 0.283 293 E C -1.038 174.682 176.600 -1.467 0.000 0.938 293 E CA -1.063 54.642 56.400 -1.159 0.000 0.777 293 E CB 1.119 30.490 29.700 -0.548 0.000 1.222 293 E HN 0.660 nan 8.360 nan 0.000 0.423 294 G N 1.750 109.716 108.800 -1.389 0.000 2.660 294 G HA2 0.690 4.649 3.960 -0.000 0.000 0.294 294 G HA3 0.690 4.649 3.960 -0.000 0.000 0.294 294 G C -1.665 172.727 174.900 -0.847 0.000 1.369 294 G CA -0.838 43.740 45.100 -0.870 0.000 0.912 294 G HN 0.292 nan 8.290 nan 0.000 0.479 295 F N 0.099 120.108 119.950 0.097 0.000 2.540 295 F HA 0.633 5.160 4.527 -0.001 0.000 0.317 295 F C 0.950 176.904 175.800 0.256 0.000 1.104 295 F CA -0.681 57.423 58.000 0.172 0.000 0.913 295 F CB 2.177 41.193 39.000 0.027 0.000 1.170 295 F HN 0.708 nan 8.300 nan 0.000 0.450 296 G N 0.589 109.725 108.800 0.560 0.000 2.667 296 G HA2 0.310 4.270 3.960 -0.000 0.000 0.250 296 G HA3 0.310 4.270 3.960 -0.000 0.000 0.250 296 G C -1.097 174.067 174.900 0.439 0.000 1.212 296 G CA -0.361 45.142 45.100 0.671 0.000 0.874 296 G HN 0.516 nan 8.290 nan 0.000 0.561 297 D N -0.368 120.314 120.400 0.470 0.000 2.192 297 D HA 0.651 5.291 4.640 -0.000 0.000 0.246 297 D C -0.346 176.171 176.300 0.361 0.000 1.042 297 D CA 0.265 54.389 54.000 0.208 0.000 0.847 297 D CB 1.532 42.427 40.800 0.158 0.000 1.186 297 D HN 0.359 nan 8.370 nan 0.000 0.461 298 F N -1.285 118.739 119.950 0.123 0.000 2.689 298 F HA 0.289 4.816 4.527 -0.000 0.000 0.314 298 F C -0.658 175.169 175.800 0.046 0.000 1.068 298 F CA -1.343 56.713 58.000 0.093 0.000 1.023 298 F CB -0.068 38.998 39.000 0.111 0.000 1.264 298 F HN 0.152 nan 8.300 nan 0.000 0.474 299 S N 0.940 116.766 115.700 0.210 0.000 2.617 299 S HA 0.567 5.036 4.470 -0.000 0.000 0.269 299 S C -2.306 172.421 174.600 0.211 0.000 1.292 299 S CA -1.220 57.051 58.200 0.118 0.000 1.010 299 S CB 1.459 64.709 63.200 0.082 0.000 0.944 299 S HN 0.569 nan 8.310 nan 0.000 0.536 300 P HA 0.030 nan 4.420 nan 0.000 0.234 300 P C 0.627 177.990 177.300 0.105 0.000 1.162 300 P CA 0.849 64.030 63.100 0.135 0.000 0.759 300 P CB -0.234 31.505 31.700 0.065 0.000 0.813 301 T N -2.705 111.913 114.554 0.107 0.000 3.040 301 T HA 0.010 4.360 4.350 -0.000 0.000 0.252 301 T C 1.164 175.916 174.700 0.087 0.000 1.064 301 T CA 0.479 62.628 62.100 0.082 0.000 1.110 301 T CB -0.296 68.612 68.868 0.066 0.000 0.921 301 T HN 0.071 nan 8.240 nan 0.000 0.480 302 D N 1.385 121.856 120.400 0.119 0.000 2.378 302 D HA 0.067 4.707 4.640 -0.000 0.000 0.227 302 D C 0.101 176.402 176.300 0.000 0.000 1.012 302 D CA 0.243 54.292 54.000 0.082 0.000 0.905 302 D CB 0.097 41.008 40.800 0.184 0.000 0.895 302 D HN 0.197 nan 8.370 nan 0.000 0.532 303 V N 1.154 121.077 119.914 0.014 0.000 2.364 303 V HA 0.041 4.161 4.120 -0.000 0.000 0.272 303 V C -0.296 175.827 176.094 0.048 0.000 1.036 303 V CA -0.607 61.663 62.300 -0.049 0.000 0.880 303 V CB 1.193 32.975 31.823 -0.069 0.000 0.991 303 V HN 0.066 nan 8.190 nan 0.000 0.460 304 H N 5.913 124.948 119.070 -0.058 0.000 2.640 304 H HA 0.398 4.954 4.556 -0.001 0.000 0.297 304 H C 0.840 176.193 175.328 0.041 0.000 1.073 304 H CA -0.419 55.626 56.048 -0.006 0.000 1.305 304 H CB -0.074 29.689 29.762 0.001 0.000 1.404 304 H HN 0.610 nan 8.280 nan 0.000 0.459 305 R N 4.204 124.559 120.500 -0.241 0.000 3.387 305 R HA -0.329 4.011 4.340 -0.000 0.000 0.254 305 R C 0.176 176.416 176.300 -0.099 0.000 1.006 305 R CA 1.084 57.076 56.100 -0.181 0.000 0.677 305 R CB -1.262 28.866 30.300 -0.286 0.000 1.063 305 R HN 0.987 nan 8.270 nan 0.000 0.453 306 Q N -3.803 115.874 119.800 -0.205 0.000 2.305 306 Q HA -0.291 4.049 4.340 -0.000 0.000 0.203 306 Q C 0.133 175.751 176.000 -0.637 0.000 0.663 306 Q CA 1.956 57.492 55.803 -0.444 0.000 1.389 306 Q CB -1.126 27.237 28.738 -0.625 0.000 1.566 306 Q HN 0.599 nan 8.270 nan 0.000 0.755 307 F N -1.414 118.493 119.950 -0.073 0.000 2.789 307 F HA 0.483 5.009 4.527 -0.000 0.000 0.320 307 F C 0.851 176.632 175.800 -0.032 0.000 1.079 307 F CA 0.268 58.238 58.000 -0.051 0.000 1.205 307 F CB 0.977 39.953 39.000 -0.040 0.000 1.046 307 F HN 0.079 nan 8.300 nan 0.000 0.586 308 A N 0.931 123.840 122.820 0.148 0.000 2.401 308 A HA 0.840 5.159 4.320 -0.000 0.000 0.310 308 A C -1.015 176.555 177.584 -0.024 0.000 1.075 308 A CA -0.462 51.629 52.037 0.091 0.000 0.746 308 A CB 1.128 20.229 19.000 0.168 0.000 1.277 308 A HN 0.145 nan 8.150 nan 0.000 0.425 309 I N 1.953 122.462 120.570 -0.102 0.000 2.512 309 I HA 0.321 4.491 4.170 -0.000 0.000 0.287 309 I C -1.005 175.042 176.117 -0.117 0.000 1.069 309 I CA -0.832 60.329 61.300 -0.232 0.000 1.056 309 I CB 2.264 39.958 38.000 -0.511 0.000 1.229 309 I HN 0.310 nan 8.210 nan 0.000 0.429 310 V N 6.798 126.630 119.914 -0.137 0.000 2.333 310 V HA 0.427 4.547 4.120 -0.000 0.000 0.274 310 V C -0.263 175.930 176.094 0.165 0.000 1.028 310 V CA -0.442 61.783 62.300 -0.125 0.000 0.851 310 V CB 0.255 31.850 31.823 -0.379 0.000 1.000 310 V HN 0.557 nan 8.190 nan 0.000 0.456 311 F N 2.945 122.903 119.950 0.013 0.000 2.679 311 F HA 0.978 5.505 4.527 -0.001 0.000 0.341 311 F C -0.687 175.219 175.800 0.177 0.000 1.095 311 F CA -2.220 55.883 58.000 0.172 0.000 1.004 311 F CB 1.481 40.660 39.000 0.299 0.000 1.388 311 F HN 0.100 nan 8.300 nan 0.000 0.505 312 K N 0.897 121.408 120.400 0.186 0.000 2.323 312 K HA 0.432 4.752 4.320 -0.000 0.000 0.259 312 K C -0.563 176.093 176.600 0.094 0.000 0.947 312 K CA -0.617 55.682 56.287 0.019 0.000 0.819 312 K CB 1.488 34.044 32.500 0.093 0.000 1.109 312 K HN 0.857 nan 8.250 nan 0.000 0.429 313 T N 0.878 115.389 114.554 -0.072 0.000 2.926 313 T HA 0.284 4.634 4.350 -0.000 0.000 0.307 313 T C -2.005 172.700 174.700 0.009 0.000 1.059 313 T CA -1.237 60.831 62.100 -0.053 0.000 1.122 313 T CB 0.442 69.221 68.868 -0.148 0.000 0.972 313 T HN 0.309 nan 8.240 nan 0.000 0.545 314 P HA 0.318 nan 4.420 nan 0.000 0.282 314 P C -0.758 176.596 177.300 0.091 0.000 1.259 314 P CA -0.913 62.224 63.100 0.061 0.000 0.826 314 P CB 0.870 32.620 31.700 0.084 0.000 1.064 315 K N 1.372 121.818 120.400 0.077 0.000 2.412 315 K HA 0.038 4.358 4.320 -0.000 0.000 0.281 315 K C 0.535 177.132 176.600 -0.006 0.000 1.027 315 K CA 0.043 56.332 56.287 0.004 0.000 0.989 315 K CB -0.171 32.328 32.500 -0.001 0.000 0.935 315 K HN 0.394 nan 8.250 nan 0.000 0.475 316 Y N 2.706 122.704 120.300 -0.503 0.000 2.153 316 Y HA -0.150 4.399 4.550 -0.000 0.000 0.383 316 Y C 1.691 177.179 175.900 -0.686 0.000 1.281 316 Y CA 0.340 57.889 58.100 -0.918 0.000 1.804 316 Y CB 0.548 38.106 38.460 -1.503 0.000 1.546 316 Y HN 0.576 nan 8.280 nan 0.000 0.694 317 K N 0.152 118.970 120.400 -2.635 0.000 2.103 317 K HA -0.092 4.227 4.320 -0.000 0.000 0.204 317 K C -0.426 175.603 176.600 -0.952 0.000 1.052 317 K CA 1.491 56.678 56.287 -1.832 0.000 0.945 317 K CB -0.035 31.095 32.500 -2.284 0.000 0.722 317 K HN 0.686 nan 8.250 nan 0.000 0.443 318 D N 0.100 120.009 120.400 -0.817 0.000 2.863 318 D HA 0.019 4.659 4.640 -0.000 0.000 0.245 318 D C -0.053 176.184 176.300 -0.105 0.000 1.211 318 D CA -0.276 53.555 54.000 -0.282 0.000 0.888 318 D CB 2.334 43.043 40.800 -0.152 0.000 1.483 318 D HN -0.035 nan 8.370 nan 0.000 0.533 319 V N 4.487 124.338 119.914 -0.106 0.000 2.795 319 V HA -0.030 4.090 4.120 -0.000 0.000 0.243 319 V C 1.599 177.667 176.094 -0.043 0.000 1.069 319 V CA 1.599 63.856 62.300 -0.072 0.000 1.089 319 V CB -0.321 31.457 31.823 -0.075 0.000 0.756 319 V HN 0.637 nan 8.190 nan 0.000 0.471 320 N N 0.665 119.340 118.700 -0.041 0.000 2.573 320 N HA -0.070 4.670 4.740 -0.000 0.000 0.187 320 N C 0.763 176.262 175.510 -0.019 0.000 1.107 320 N CA 0.673 53.707 53.050 -0.027 0.000 0.918 320 N CB -0.565 37.906 38.487 -0.027 0.000 0.966 320 N HN 0.438 nan 8.380 nan 0.000 0.448 321 I N 0.339 120.898 120.570 -0.019 0.000 2.882 321 I HA -0.035 4.135 4.170 -0.000 0.000 0.286 321 I C 1.238 177.350 176.117 -0.008 0.000 1.139 321 I CA 0.506 61.799 61.300 -0.011 0.000 1.379 321 I CB 1.363 39.361 38.000 -0.003 0.000 1.410 321 I HN 0.213 nan 8.210 nan 0.000 0.594 322 T N 5.014 119.565 114.554 -0.005 0.000 3.038 322 T HA 0.060 4.409 4.350 -0.000 0.000 0.244 322 T C 0.869 175.570 174.700 0.002 0.000 1.016 322 T CA 0.043 62.145 62.100 0.002 0.000 1.098 322 T CB -0.001 68.867 68.868 0.001 0.000 0.954 322 T HN 0.508 nan 8.240 nan 0.000 0.469 323 K N 3.445 123.840 120.400 -0.008 0.000 2.412 323 K HA 0.175 4.495 4.320 -0.000 0.000 0.281 323 K C -2.334 174.252 176.600 -0.023 0.000 1.027 323 K CA -1.656 54.623 56.287 -0.013 0.000 0.989 323 K CB 0.608 33.099 32.500 -0.015 0.000 0.935 323 K HN 0.222 nan 8.250 nan 0.000 0.475 324 P HA -0.019 nan 4.420 nan 0.000 0.267 324 P C -1.317 175.942 177.300 -0.070 0.000 1.200 324 P CA -0.192 62.898 63.100 -0.017 0.000 0.772 324 P CB 0.936 32.639 31.700 0.004 0.000 0.855 325 A N 2.652 125.403 122.820 -0.115 0.000 2.276 325 A HA 0.462 4.782 4.320 -0.000 0.000 0.316 325 A C 0.456 177.982 177.584 -0.096 0.000 1.229 325 A CA -0.518 51.398 52.037 -0.202 0.000 0.851 325 A CB 0.240 18.902 19.000 -0.563 0.000 1.165 325 A HN 0.504 nan 8.150 nan 0.000 0.513 326 S N 2.079 117.733 115.700 -0.075 0.000 2.642 326 S HA 0.489 4.959 4.470 -0.000 0.000 0.309 326 S C 0.094 174.666 174.600 -0.047 0.000 1.125 326 S CA -0.191 57.985 58.200 -0.040 0.000 1.055 326 S CB -0.339 62.829 63.200 -0.053 0.000 1.157 326 S HN 1.580 nan 8.310 nan 0.000 0.513 327 V N 0.135 120.092 119.914 0.072 0.000 3.103 327 V HA 0.747 4.867 4.120 -0.000 0.000 0.318 327 V C -0.698 175.563 176.094 0.279 0.000 1.114 327 V CA -1.453 60.929 62.300 0.136 0.000 1.020 327 V CB 1.262 33.333 31.823 0.412 0.000 1.085 327 V HN 0.714 nan 8.190 nan 0.000 0.446 328 F N 0.666 120.539 119.950 -0.127 0.000 2.508 328 F HA 0.757 5.284 4.527 -0.001 0.000 0.325 328 F C -0.173 175.554 175.800 -0.122 0.000 1.090 328 F CA -1.152 56.690 58.000 -0.264 0.000 0.945 328 F CB 2.370 40.883 39.000 -0.812 0.000 1.156 328 F HN 0.564 nan 8.300 nan 0.000 0.463 329 V N 3.722 123.683 119.914 0.079 0.000 2.680 329 V HA 0.588 4.708 4.120 -0.000 0.000 0.309 329 V C -1.494 174.545 176.094 -0.092 0.000 1.052 329 V CA -0.197 61.955 62.300 -0.247 0.000 0.908 329 V CB 2.141 33.582 31.823 -0.637 0.000 1.001 329 V HN 0.894 nan 8.190 nan 0.000 0.431 330 Q N 5.180 124.895 119.800 -0.142 0.000 2.352 330 Q HA 0.548 4.888 4.340 -0.000 0.000 0.270 330 Q C -1.818 174.101 176.000 -0.134 0.000 1.006 330 Q CA -0.853 54.893 55.803 -0.094 0.000 0.880 330 Q CB 1.928 30.657 28.738 -0.016 0.000 1.392 330 Q HN 0.658 nan 8.270 nan 0.000 0.401 331 L N 2.290 123.435 121.223 -0.130 0.000 2.439 331 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 331 L C 0.124 176.942 176.870 -0.085 0.000 1.179 331 L CA -0.055 54.713 54.840 -0.120 0.000 0.828 331 L CB 0.763 42.748 42.059 -0.124 0.000 1.106 331 L HN 0.758 nan 8.230 nan 0.000 0.467 332 R N 2.138 122.598 120.500 -0.065 0.000 2.604 332 R HA 0.402 4.741 4.340 -0.000 0.000 0.270 332 R C -1.249 175.011 176.300 -0.068 0.000 1.052 332 R CA -0.825 55.236 56.100 -0.064 0.000 0.902 332 R CB 1.502 31.776 30.300 -0.045 0.000 1.233 332 R HN 0.543 nan 8.270 nan 0.000 0.455 333 R N 3.129 123.581 120.500 -0.081 0.000 2.207 333 R HA 0.182 4.522 4.340 -0.000 0.000 0.334 333 R C 0.559 176.806 176.300 -0.089 0.000 1.013 333 R CA -0.346 55.703 56.100 -0.085 0.000 0.858 333 R CB 1.286 31.529 30.300 -0.095 0.000 1.094 333 R HN 0.634 nan 8.270 nan 0.000 0.457 334 K N 0.781 121.126 120.400 -0.092 0.000 2.152 334 K HA -0.168 4.151 4.320 -0.000 0.000 0.206 334 K C 1.880 178.429 176.600 -0.086 0.000 1.048 334 K CA 1.996 58.221 56.287 -0.103 0.000 0.933 334 K CB 0.178 32.611 32.500 -0.112 0.000 0.721 334 K HN 0.577 nan 8.250 nan 0.000 0.447 335 S N 1.864 117.517 115.700 -0.078 0.000 2.336 335 S HA -0.162 4.308 4.470 -0.000 0.000 0.214 335 S C 1.587 176.145 174.600 -0.071 0.000 1.032 335 S CA 1.622 59.781 58.200 -0.068 0.000 1.001 335 S CB -0.465 62.698 63.200 -0.062 0.000 0.953 335 S HN 0.396 nan 8.310 nan 0.000 0.430 336 D N 1.025 121.372 120.400 -0.089 0.000 2.360 336 D HA 0.176 4.815 4.640 -0.000 0.000 0.210 336 D C 0.906 177.149 176.300 -0.095 0.000 1.047 336 D CA -0.001 53.938 54.000 -0.101 0.000 0.854 336 D CB -0.581 40.123 40.800 -0.160 0.000 0.936 336 D HN 0.489 nan 8.370 nan 0.000 0.514 337 L N -0.938 120.231 121.223 -0.090 0.000 4.291 337 L HA -0.219 4.120 4.340 -0.000 0.000 0.413 337 L C -0.034 176.784 176.870 -0.087 0.000 1.162 337 L CA 0.193 54.984 54.840 -0.082 0.000 0.961 337 L CB -1.937 40.081 42.059 -0.068 0.000 2.095 337 L HN 0.112 nan 8.230 nan 0.000 0.838 338 E N 0.699 120.837 120.200 -0.102 0.000 2.383 338 E HA 0.403 4.752 4.350 -0.000 0.000 0.264 338 E C 0.215 176.761 176.600 -0.089 0.000 1.050 338 E CA 0.583 56.921 56.400 -0.103 0.000 0.896 338 E CB 1.023 30.646 29.700 -0.130 0.000 0.982 338 E HN 0.098 nan 8.360 nan 0.000 0.424 339 T N 2.214 116.721 114.554 -0.079 0.000 2.921 339 T HA 0.448 4.797 4.350 -0.000 0.000 0.297 339 T C -0.439 174.222 174.700 -0.066 0.000 1.013 339 T CA -0.300 61.753 62.100 -0.077 0.000 0.990 339 T CB 0.441 69.257 68.868 -0.087 0.000 1.023 339 T HN 0.536 nan 8.240 nan 0.000 0.447 340 S N 4.009 119.669 115.700 -0.067 0.000 2.626 340 S HA 0.415 4.885 4.470 -0.000 0.000 0.257 340 S C 0.169 174.739 174.600 -0.051 0.000 1.288 340 S CA -0.685 57.480 58.200 -0.058 0.000 0.980 340 S CB 0.253 63.414 63.200 -0.064 0.000 0.975 340 S HN 0.729 nan 8.310 nan 0.000 0.577 341 E N 2.518 122.687 120.200 -0.051 0.000 2.360 341 E HA 0.261 4.610 4.350 -0.000 0.000 0.269 341 E C -2.114 174.436 176.600 -0.084 0.000 1.022 341 E CA -1.863 54.501 56.400 -0.060 0.000 0.887 341 E CB 0.265 29.929 29.700 -0.060 0.000 0.990 341 E HN 0.494 nan 8.360 nan 0.000 0.426 342 P HA 0.132 nan 4.420 nan 0.000 0.276 342 P C -0.589 176.507 177.300 -0.341 0.000 1.243 342 P CA -0.126 62.849 63.100 -0.209 0.000 0.768 342 P CB 0.749 32.255 31.700 -0.323 0.000 0.856 343 K N 5.525 125.799 120.400 -0.211 0.000 2.235 343 K HA 0.392 4.712 4.320 -0.000 0.000 0.266 343 K C -2.276 174.295 176.600 -0.048 0.000 0.980 343 K CA -2.714 53.495 56.287 -0.130 0.000 0.849 343 K CB 1.201 33.685 32.500 -0.026 0.000 1.098 343 K HN 0.308 nan 8.250 nan 0.000 0.445 344 P HA -0.024 nan 4.420 nan 0.000 0.265 344 P C -1.140 176.326 177.300 0.276 0.000 1.193 344 P CA 0.158 63.392 63.100 0.223 0.000 0.765 344 P CB 0.294 32.100 31.700 0.175 0.000 0.823 345 F N 3.755 123.793 119.950 0.147 0.000 2.576 345 F HA 0.557 5.083 4.527 -0.000 0.000 0.313 345 F C -1.416 174.373 175.800 -0.019 0.000 1.078 345 F CA -1.291 56.752 58.000 0.071 0.000 0.921 345 F CB 1.842 40.921 39.000 0.131 0.000 1.232 345 F HN 0.134 nan 8.300 nan 0.000 0.459 346 L N 5.510 126.302 121.223 -0.719 0.000 2.333 346 L HA 0.494 4.834 4.340 -0.000 0.000 0.280 346 L C -1.844 174.722 176.870 -0.507 0.000 1.004 346 L CA -0.420 54.164 54.840 -0.427 0.000 0.820 346 L CB 0.998 42.917 42.059 -0.235 0.000 1.247 346 L HN 0.526 nan 8.230 nan 0.000 0.416 347 Y N 5.214 125.386 120.300 -0.214 0.000 2.353 347 Y HA 0.413 4.963 4.550 -0.000 0.000 0.340 347 Y C -0.675 175.104 175.900 -0.202 0.000 0.972 347 Y CA -0.451 57.498 58.100 -0.252 0.000 1.157 347 Y CB 0.674 38.914 38.460 -0.366 0.000 1.157 347 Y HN 0.495 nan 8.280 nan 0.000 0.495 348 Y N 3.525 123.850 120.300 0.042 0.000 2.377 348 Y HA 0.785 5.335 4.550 -0.000 0.000 0.339 348 Y C -2.982 172.918 175.900 -0.000 0.000 1.011 348 Y CA -4.089 54.003 58.100 -0.013 0.000 1.093 348 Y CB 0.783 39.220 38.460 -0.038 0.000 1.201 348 Y HN 0.357 nan 8.280 nan 0.000 0.455 349 P HA 0.103 nan 4.420 nan 0.000 0.285 349 P C -0.480 176.911 177.300 0.151 0.000 1.282 349 P CA -0.237 62.917 63.100 0.090 0.000 0.778 349 P CB 0.760 32.487 31.700 0.046 0.000 1.222 350 E N 0.000 120.248 120.200 0.080 0.000 2.725 350 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 350 E CA 0.000 56.447 56.400 0.078 0.000 0.976 350 E CB 0.000 29.725 29.700 0.042 0.000 0.812 350 E HN 0.000 nan 8.360 nan 0.000 0.440