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 1ph3_1_A DATA FIRST_RESID 36 DATA SEQUENCE YEYVELAKAS LTSAQPQHFY AVVIDATFPY KTNQERYICS LKIVDPTLYL DATA SEQUENCE KQQKGAGDAS DYATLVLYAK RFEDLPIIHR AGDIIRVHRA TLRLYNGQRQ DATA SEQUENCE FNANVFYSSS WALFSTDKRS VTQEINNQDA VSDTTPFSFS SKHATIEKNE DATA SEQUENCE ISILQNLRKW ANQYFSSYSV ISSDMYTALN KAQAQKGDFD VVAKILQVHE DATA SEQUENCE LDEYTNELKL KDASGQVFYT LSLKLKFPHV RTGEVVRIRS ATYDETSTQK DATA SEQUENCE KVLILSHYSN IITFIQSSKL AKELRAKIQD DHSVEVASLK KNVSLNAVVL DATA SEQUENCE TEVDKKHAAL PSTSLQDLFH HADSDKELQA QDTFRTQFYV TKIEPSDVKE DATA SEQUENCE WVKGYDRKTK KSSSLKGASG KGDNIFQVQF LVKDASTQLN NNTYRVLLYT DATA SEQUENCE QDGLGANFFN VKADNLHKNA DARKKLEDSA ELLTKFNSYV DAVVERRNGF DATA SEQUENCE YLIKDTKLIY 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 36 Y HA 0.000 nan 4.550 nan 0.000 0.201 36 Y C 0.000 175.623 175.900 -0.461 0.000 1.272 36 Y CA 0.000 57.803 58.100 -0.496 0.000 1.940 36 Y CB 0.000 38.022 38.460 -0.731 0.000 1.050 37 E N 2.489 122.571 120.200 -0.197 0.000 2.134 37 E HA 0.437 4.790 4.350 0.006 0.000 0.278 37 E C -1.683 174.851 176.600 -0.111 0.000 0.959 37 E CA -0.574 55.769 56.400 -0.094 0.000 0.783 37 E CB 0.665 30.366 29.700 0.000 0.000 1.095 37 E HN 0.384 nan 8.360 nan 0.000 0.399 38 Y N 1.989 122.426 120.300 0.229 0.000 2.326 38 Y HA 0.436 4.988 4.550 0.004 0.000 0.337 38 Y C 0.157 176.172 175.900 0.192 0.000 1.023 38 Y CA -0.809 57.449 58.100 0.263 0.000 1.143 38 Y CB 1.417 40.053 38.460 0.294 0.000 1.183 38 Y HN 0.246 nan 8.280 nan 0.000 0.485 39 V N 4.000 124.124 119.914 0.350 0.000 2.630 39 V HA 0.378 4.502 4.120 0.006 0.000 0.305 39 V C -0.442 175.775 176.094 0.204 0.000 1.046 39 V CA -0.784 61.652 62.300 0.226 0.000 0.934 39 V CB 1.740 33.671 31.823 0.179 0.000 1.003 39 V HN 0.834 nan 8.190 nan 0.000 0.451 40 E N 3.932 124.199 120.200 0.111 0.000 2.373 40 E HA 0.232 4.586 4.350 0.006 0.000 0.263 40 E C 0.951 177.567 176.600 0.027 0.000 1.073 40 E CA -0.273 56.152 56.400 0.041 0.000 0.894 40 E CB 1.168 30.867 29.700 -0.002 0.000 1.008 40 E HN 0.617 nan 8.360 nan 0.000 0.420 41 L N 1.440 122.634 121.223 -0.049 0.000 2.021 41 L HA -0.299 4.044 4.340 0.006 0.000 0.215 41 L C 2.169 179.089 176.870 0.085 0.000 1.074 41 L CA 1.724 56.558 54.840 -0.009 0.000 0.760 41 L CB -0.610 41.404 42.059 -0.075 0.000 0.889 41 L HN 0.648 nan 8.230 nan 0.000 0.433 42 A N -0.479 122.359 122.820 0.031 0.000 2.119 42 A HA -0.102 4.222 4.320 0.006 0.000 0.216 42 A C 2.099 179.697 177.584 0.025 0.000 1.152 42 A CA 1.005 53.055 52.037 0.022 0.000 0.708 42 A CB -0.172 18.832 19.000 0.005 0.000 0.805 42 A HN 0.372 nan 8.150 nan 0.000 0.460 43 K N -0.150 120.273 120.400 0.038 0.000 2.374 43 K HA 0.346 4.670 4.320 0.006 0.000 0.196 43 K C 0.526 177.160 176.600 0.056 0.000 1.023 43 K CA 0.256 56.566 56.287 0.039 0.000 1.103 43 K CB 0.308 32.830 32.500 0.037 0.000 0.848 43 K HN 0.378 nan 8.250 nan 0.000 0.528 44 A N 1.799 124.673 122.820 0.090 0.000 2.477 44 A HA 0.078 4.401 4.320 0.006 0.000 0.246 44 A C 0.306 177.916 177.584 0.043 0.000 1.078 44 A CA 0.007 52.113 52.037 0.116 0.000 0.770 44 A CB 0.413 19.563 19.000 0.250 0.000 1.011 44 A HN 0.162 nan 8.150 nan 0.000 0.494 45 S N 1.409 117.130 115.700 0.033 0.000 2.549 45 S HA 0.266 4.739 4.470 0.006 0.000 0.283 45 S C 0.768 175.352 174.600 -0.027 0.000 1.320 45 S CA -0.407 57.794 58.200 0.002 0.000 1.058 45 S CB -0.044 63.159 63.200 0.005 0.000 0.882 45 S HN 0.569 nan 8.310 nan 0.000 0.498 46 L N 3.869 125.070 121.223 -0.038 0.000 2.640 46 L HA 0.130 4.473 4.340 0.006 0.000 0.230 46 L C 2.079 178.927 176.870 -0.037 0.000 1.123 46 L CA 0.584 55.391 54.840 -0.056 0.000 0.900 46 L CB -0.106 41.919 42.059 -0.058 0.000 1.146 46 L HN 0.899 nan 8.230 nan 0.000 0.484 47 T N -5.586 108.953 114.554 -0.024 0.000 3.026 47 T HA -0.052 4.301 4.350 0.006 0.000 0.245 47 T C 2.039 176.731 174.700 -0.013 0.000 1.004 47 T CA 0.604 62.693 62.100 -0.018 0.000 1.069 47 T CB -0.095 68.764 68.868 -0.014 0.000 1.005 47 T HN 0.209 nan 8.240 nan 0.000 0.472 48 S N 2.921 118.615 115.700 -0.011 0.000 2.392 48 S HA -0.048 4.426 4.470 0.006 0.000 0.232 48 S C 2.226 176.822 174.600 -0.007 0.000 1.041 48 S CA 1.763 59.959 58.200 -0.007 0.000 1.026 48 S CB -1.277 61.920 63.200 -0.005 0.000 0.845 48 S HN 1.735 nan 8.310 nan 0.000 0.465 49 A N -1.256 121.559 122.820 -0.008 0.000 3.100 49 A HA -0.244 4.080 4.320 0.006 0.000 0.268 49 A C 0.506 178.092 177.584 0.004 0.000 1.227 49 A CA 1.610 53.645 52.037 -0.005 0.000 0.967 49 A CB -2.230 16.766 19.000 -0.006 0.000 1.066 49 A HN 0.672 nan 8.150 nan 0.000 0.787 50 Q N -0.558 119.243 119.800 0.001 0.000 2.256 50 Q HA 0.553 4.897 4.340 0.006 0.000 0.232 50 Q C -2.449 173.550 176.000 -0.003 0.000 0.965 50 Q CA -1.734 54.068 55.803 -0.001 0.000 0.908 50 Q CB 0.200 28.931 28.738 -0.011 0.000 1.209 50 Q HN 0.361 nan 8.270 nan 0.000 0.489 51 P HA 0.012 nan 4.420 nan 0.000 0.266 51 P C -1.181 176.000 177.300 -0.200 0.000 1.215 51 P CA 0.306 63.387 63.100 -0.032 0.000 0.763 51 P CB 0.519 32.228 31.700 0.015 0.000 0.806 52 Q N 2.133 121.835 119.800 -0.163 0.000 2.387 52 Q HA 0.444 4.788 4.340 0.006 0.000 0.273 52 Q C -0.374 175.475 176.000 -0.251 0.000 1.089 52 Q CA -0.834 54.812 55.803 -0.262 0.000 0.824 52 Q CB 2.079 30.867 28.738 0.083 0.000 1.367 52 Q HN 0.578 nan 8.270 nan 0.000 0.443 53 H N 0.911 120.116 119.070 0.225 0.000 2.731 53 H HA 0.697 5.256 4.556 0.006 0.000 0.368 53 H C -0.756 174.823 175.328 0.419 0.000 1.168 53 H CA -0.619 55.554 56.048 0.208 0.000 1.181 53 H CB 1.461 31.271 29.762 0.080 0.000 1.743 53 H HN 0.648 nan 8.280 nan 0.000 0.547 54 F N -1.060 119.165 119.950 0.459 0.000 2.858 54 F HA 0.553 5.084 4.527 0.007 0.000 0.319 54 F C -2.344 173.513 175.800 0.095 0.000 1.166 54 F CA -1.239 56.955 58.000 0.324 0.000 0.899 54 F CB 1.179 40.184 39.000 0.008 0.000 1.332 54 F HN 0.294 nan 8.300 nan 0.000 0.461 55 Y N 0.967 121.425 120.300 0.262 0.000 2.446 55 Y HA 0.861 5.414 4.550 0.006 0.000 0.345 55 Y C -0.033 175.964 175.900 0.163 0.000 0.984 55 Y CA -0.364 57.760 58.100 0.040 0.000 1.058 55 Y CB 2.145 40.497 38.460 -0.181 0.000 1.220 55 Y HN 1.080 nan 8.280 nan 0.000 0.455 56 A N 1.510 124.496 122.820 0.277 0.000 2.599 56 A HA 0.764 5.088 4.320 0.006 0.000 0.290 56 A C -2.079 175.624 177.584 0.199 0.000 1.101 56 A CA -0.719 51.432 52.037 0.190 0.000 0.674 56 A CB 0.947 20.048 19.000 0.169 0.000 1.277 56 A HN 0.391 nan 8.150 nan 0.000 0.419 57 V N 0.980 121.026 119.914 0.220 0.000 2.394 57 V HA 0.420 4.543 4.120 0.006 0.000 0.282 57 V C -0.108 176.158 176.094 0.288 0.000 1.031 57 V CA -0.526 61.964 62.300 0.316 0.000 0.881 57 V CB 1.445 33.585 31.823 0.530 0.000 0.982 57 V HN 0.643 nan 8.190 nan 0.000 0.451 58 V N 6.789 126.845 119.914 0.237 0.000 2.432 58 V HA 0.229 4.353 4.120 0.006 0.000 0.271 58 V C 0.961 177.191 176.094 0.227 0.000 1.046 58 V CA 0.193 62.599 62.300 0.178 0.000 0.945 58 V CB 1.108 32.988 31.823 0.095 0.000 0.992 58 V HN 0.888 nan 8.190 nan 0.000 0.471 59 I N 0.343 121.035 120.570 0.203 0.000 4.035 59 I HA 0.556 4.730 4.170 0.006 0.000 0.321 59 I C 0.317 176.477 176.117 0.072 0.000 1.289 59 I CA 0.299 61.734 61.300 0.224 0.000 1.236 59 I CB 0.745 38.877 38.000 0.221 0.000 1.076 59 I HN 0.577 nan 8.210 nan 0.000 0.418 60 D N 0.895 121.307 120.400 0.020 0.000 2.623 60 D HA 0.773 5.417 4.640 0.006 0.000 0.241 60 D C -1.602 174.690 176.300 -0.014 0.000 1.241 60 D CA -0.105 53.882 54.000 -0.022 0.000 0.788 60 D CB 2.534 43.291 40.800 -0.073 0.000 1.413 60 D HN 0.371 nan 8.370 nan 0.000 0.429 61 A N 0.770 123.588 122.820 -0.002 0.000 2.585 61 A HA 0.586 4.910 4.320 0.006 0.000 0.299 61 A C -0.113 177.502 177.584 0.052 0.000 1.047 61 A CA -0.249 51.789 52.037 0.003 0.000 0.723 61 A CB 0.570 19.544 19.000 -0.043 0.000 1.275 61 A HN 0.663 nan 8.150 nan 0.000 0.408 62 T N -0.673 113.929 114.554 0.081 0.000 2.771 62 T HA 0.676 5.030 4.350 0.006 0.000 0.290 62 T C 0.110 174.945 174.700 0.225 0.000 1.005 62 T CA -0.206 62.000 62.100 0.177 0.000 0.944 62 T CB 0.372 69.362 68.868 0.204 0.000 1.147 62 T HN 1.001 nan 8.240 nan 0.000 0.534 63 F N 1.503 121.566 119.950 0.187 0.000 2.377 63 F HA 0.506 5.037 4.527 0.006 0.000 0.328 63 F C -2.278 173.676 175.800 0.257 0.000 1.094 63 F CA -2.535 55.581 58.000 0.194 0.000 1.093 63 F CB 1.103 40.248 39.000 0.242 0.000 1.214 63 F HN 0.374 nan 8.300 nan 0.000 0.518 64 P HA 0.046 nan 4.420 nan 0.000 0.266 64 P C -1.820 175.805 177.300 0.541 0.000 1.215 64 P CA 0.685 63.802 63.100 0.030 0.000 0.763 64 P CB -0.113 31.341 31.700 -0.410 0.000 0.806 65 Y N 0.863 121.382 120.300 0.366 0.000 2.545 65 Y HA 0.623 5.176 4.550 0.006 0.000 0.348 65 Y C -0.273 175.833 175.900 0.343 0.000 1.002 65 Y CA -1.915 56.426 58.100 0.402 0.000 1.039 65 Y CB 1.435 39.988 38.460 0.156 0.000 1.271 65 Y HN 0.075 nan 8.280 nan 0.000 0.467 66 K N 0.952 121.569 120.400 0.361 0.000 2.205 66 K HA 0.322 4.646 4.320 0.006 0.000 0.279 66 K C 0.361 177.009 176.600 0.080 0.000 1.027 66 K CA 0.354 56.551 56.287 -0.150 0.000 0.932 66 K CB 1.150 33.491 32.500 -0.266 0.000 1.032 66 K HN 1.034 nan 8.250 nan 0.000 0.466 67 T N -0.094 114.421 114.554 -0.065 0.000 3.045 67 T HA 0.044 4.398 4.350 0.006 0.000 0.239 67 T C 0.624 175.333 174.700 0.016 0.000 1.008 67 T CA 0.474 62.614 62.100 0.067 0.000 1.143 67 T CB -0.242 68.655 68.868 0.048 0.000 0.894 67 T HN 0.768 nan 8.240 nan 0.000 0.451 68 N N 0.166 118.828 118.700 -0.064 0.000 3.630 68 N HA 0.255 4.999 4.740 0.006 0.000 0.345 68 N C 0.376 175.832 175.510 -0.090 0.000 1.621 68 N CA -0.885 52.135 53.050 -0.051 0.000 0.678 68 N CB 0.351 38.819 38.487 -0.032 0.000 2.628 68 N HN -0.028 nan 8.380 nan 0.000 0.616 69 Q N -0.636 119.127 119.800 -0.061 0.000 2.444 69 Q HA 0.071 4.415 4.340 0.006 0.000 0.206 69 Q C -0.333 175.637 176.000 -0.050 0.000 0.948 69 Q CA 0.725 56.498 55.803 -0.050 0.000 0.946 69 Q CB -0.055 28.667 28.738 -0.028 0.000 1.027 69 Q HN 0.770 nan 8.270 nan 0.000 0.513 70 E N -2.073 118.080 120.200 -0.079 0.000 2.671 70 E HA 0.191 4.545 4.350 0.006 0.000 0.204 70 E C -0.176 176.386 176.600 -0.063 0.000 0.940 70 E CA -0.252 56.116 56.400 -0.053 0.000 1.328 70 E CB 0.575 30.235 29.700 -0.066 0.000 1.214 70 E HN -0.150 nan 8.360 nan 0.000 0.624 71 R N 0.578 120.999 120.500 -0.130 0.000 2.621 71 R HA 0.553 4.897 4.340 0.006 0.000 0.292 71 R C -1.972 174.195 176.300 -0.223 0.000 0.969 71 R CA -0.599 55.460 56.100 -0.069 0.000 0.887 71 R CB 1.039 31.334 30.300 -0.008 0.000 1.180 71 R HN 0.044 nan 8.270 nan 0.000 0.450 72 Y N 2.621 122.943 120.300 0.037 0.000 2.446 72 Y HA 0.625 5.179 4.550 0.006 0.000 0.345 72 Y C 0.011 175.805 175.900 -0.177 0.000 0.984 72 Y CA -0.683 57.389 58.100 -0.047 0.000 1.058 72 Y CB 1.784 40.263 38.460 0.032 0.000 1.220 72 Y HN 0.323 nan 8.280 nan 0.000 0.455 73 I N 1.838 122.201 120.570 -0.345 0.000 2.828 73 I HA 0.519 4.693 4.170 0.006 0.000 0.302 73 I C -1.278 174.547 176.117 -0.487 0.000 1.101 73 I CA -0.886 60.086 61.300 -0.547 0.000 1.031 73 I CB 2.359 39.901 38.000 -0.763 0.000 1.231 73 I HN 0.591 nan 8.210 nan 0.000 0.427 74 C N 3.652 122.744 119.300 -0.347 0.000 2.679 74 C HA 0.527 4.991 4.460 0.006 0.000 0.354 74 C C -0.128 174.769 174.990 -0.154 0.000 1.067 74 C CA -0.383 58.516 59.018 -0.199 0.000 1.317 74 C CB 0.359 27.930 27.740 -0.282 0.000 1.843 74 C HN 0.818 nan 8.230 nan 0.000 0.459 75 S N 6.322 122.002 115.700 -0.032 0.000 2.525 75 S HA 0.870 5.344 4.470 0.006 0.000 0.278 75 S C -0.488 174.111 174.600 -0.001 0.000 1.234 75 S CA -0.404 57.787 58.200 -0.015 0.000 1.058 75 S CB 0.449 63.670 63.200 0.037 0.000 0.983 75 S HN 0.932 nan 8.310 nan 0.000 0.495 76 L N 1.380 122.608 121.223 0.008 0.000 2.409 76 L HA 0.727 5.071 4.340 0.006 0.000 0.255 76 L C -1.165 175.735 176.870 0.050 0.000 1.027 76 L CA -1.352 53.495 54.840 0.012 0.000 0.834 76 L CB 1.813 43.861 42.059 -0.019 0.000 1.426 76 L HN 0.429 nan 8.230 nan 0.000 0.411 77 K N 2.421 122.828 120.400 0.013 0.000 2.274 77 K HA 0.719 5.042 4.320 0.006 0.000 0.262 77 K C -0.956 175.695 176.600 0.085 0.000 0.961 77 K CA -0.490 55.800 56.287 0.004 0.000 0.833 77 K CB 2.377 34.680 32.500 -0.328 0.000 1.102 77 K HN 0.650 nan 8.250 nan 0.000 0.436 78 I N -0.459 120.212 120.570 0.169 0.000 2.846 78 I HA 0.736 4.910 4.170 0.006 0.000 0.307 78 I C -0.343 175.892 176.117 0.197 0.000 1.053 78 I CA -1.250 60.151 61.300 0.167 0.000 1.050 78 I CB 1.907 39.974 38.000 0.111 0.000 1.239 78 I HN 0.379 nan 8.210 nan 0.000 0.439 79 V N 0.540 120.564 119.914 0.183 0.000 3.188 79 V HA 0.863 4.987 4.120 0.006 0.000 0.305 79 V C -1.761 174.321 176.094 -0.020 0.000 1.232 79 V CA -0.333 62.056 62.300 0.149 0.000 1.043 79 V CB 2.038 34.014 31.823 0.254 0.000 1.068 79 V HN 1.130 nan 8.190 nan 0.000 0.439 80 D N -0.105 120.162 120.400 -0.222 0.000 2.692 80 D HA 0.529 5.173 4.640 0.006 0.000 0.303 80 D C -2.743 173.031 176.300 -0.877 0.000 1.278 80 D CA -1.415 52.156 54.000 -0.715 0.000 0.852 80 D CB 1.001 41.557 40.800 -0.407 0.000 1.375 80 D HN 0.281 nan 8.370 nan 0.000 0.453 81 P HA -0.101 nan 4.420 nan 0.000 0.219 81 P C 1.136 178.365 177.300 -0.118 0.000 1.144 81 P CA 2.658 65.293 63.100 -0.776 0.000 0.806 81 P CB 0.019 31.298 31.700 -0.703 0.000 0.771 82 T N -5.210 109.292 114.554 -0.086 0.000 3.044 82 T HA 0.210 4.564 4.350 0.006 0.000 0.250 82 T C 0.320 175.067 174.700 0.078 0.000 1.081 82 T CA -0.027 62.094 62.100 0.035 0.000 1.040 82 T CB -0.174 68.683 68.868 -0.018 0.000 0.962 82 T HN -0.096 nan 8.240 nan 0.000 0.506 83 L N 1.664 122.960 121.223 0.122 0.000 2.620 83 L HA 0.481 4.824 4.340 0.006 0.000 0.261 83 L C -0.818 176.161 176.870 0.183 0.000 0.978 83 L CA -1.033 53.853 54.840 0.076 0.000 0.897 83 L CB 1.230 43.307 42.059 0.031 0.000 1.207 83 L HN 0.358 nan 8.230 nan 0.000 0.425 84 Y N 3.832 124.114 120.300 -0.030 0.000 2.730 84 Y HA 0.632 5.184 4.550 0.003 0.000 0.298 84 Y C -1.208 174.690 175.900 -0.003 0.000 0.948 84 Y CA -0.748 57.336 58.100 -0.027 0.000 1.127 84 Y CB 0.291 38.662 38.460 -0.149 0.000 1.437 84 Y HN 0.305 nan 8.280 nan 0.000 0.589 85 L N 2.189 123.050 121.223 -0.604 0.000 2.482 85 L HA 0.544 4.888 4.340 0.006 0.000 0.263 85 L C -1.125 175.566 176.870 -0.299 0.000 0.957 85 L CA -1.098 53.484 54.840 -0.429 0.000 0.836 85 L CB 2.320 44.007 42.059 -0.621 0.000 1.324 85 L HN 0.104 nan 8.230 nan 0.000 0.406 86 K N 2.442 122.747 120.400 -0.159 0.000 2.168 86 K HA 0.313 4.637 4.320 0.006 0.000 0.258 86 K C -0.486 176.054 176.600 -0.100 0.000 1.010 86 K CA -0.582 55.634 56.287 -0.118 0.000 0.929 86 K CB 0.448 32.902 32.500 -0.075 0.000 0.998 86 K HN 0.555 nan 8.250 nan 0.000 0.479 87 Q N 2.855 122.607 119.800 -0.080 0.000 2.608 87 Q HA -0.173 4.170 4.340 0.006 0.000 0.301 87 Q C -0.419 175.560 176.000 -0.035 0.000 1.257 87 Q CA 0.523 56.293 55.803 -0.055 0.000 1.044 87 Q CB -0.566 28.147 28.738 -0.043 0.000 1.232 87 Q HN 0.352 nan 8.270 nan 0.000 0.448 88 Q N 1.556 121.340 119.800 -0.027 0.000 2.286 88 Q HA 0.165 4.509 4.340 0.006 0.000 0.265 88 Q C 0.025 176.031 176.000 0.009 0.000 1.080 88 Q CA 0.025 55.829 55.803 0.000 0.000 0.906 88 Q CB 0.993 29.745 28.738 0.024 0.000 1.227 88 Q HN 0.412 nan 8.270 nan 0.000 0.409 89 K N 2.355 122.760 120.400 0.008 0.000 2.623 89 K HA 0.116 4.440 4.320 0.006 0.000 0.162 89 K C 0.575 177.179 176.600 0.005 0.000 2.231 89 K CA 0.914 57.206 56.287 0.008 0.000 1.364 89 K CB -0.244 32.258 32.500 0.003 0.000 2.500 89 K HN 0.593 nan 8.250 nan 0.000 0.525 90 G N -0.162 108.638 108.800 0.000 0.000 4.008 90 G HA2 0.449 4.413 3.960 0.006 0.000 0.278 90 G HA3 0.449 4.413 3.960 0.006 0.000 0.278 90 G C 0.859 175.757 174.900 -0.003 0.000 1.021 90 G CA 0.399 45.498 45.100 -0.001 0.000 0.833 90 G HN 0.321 nan 8.290 nan 0.000 0.454 91 A N 0.081 122.900 122.820 -0.002 0.000 1.970 91 A HA 0.474 4.798 4.320 0.006 0.000 0.216 91 A C 2.017 179.605 177.584 0.007 0.000 1.170 91 A CA 1.601 53.635 52.037 -0.004 0.000 0.645 91 A CB -0.381 18.612 19.000 -0.012 0.000 0.816 91 A HN 1.631 nan 8.150 nan 0.000 0.447 92 G N -1.003 107.806 108.800 0.015 0.000 2.165 92 G HA2 -0.185 3.778 3.960 0.006 0.000 0.226 92 G HA3 -0.185 3.778 3.960 0.006 0.000 0.226 92 G C 0.141 175.066 174.900 0.041 0.000 1.035 92 G CA 0.902 46.016 45.100 0.023 0.000 0.744 92 G HN 1.020 nan 8.290 nan 0.000 0.501 93 D N -2.205 118.226 120.400 0.052 0.000 3.039 93 D HA -0.081 4.563 4.640 0.006 0.000 0.222 93 D C 1.110 177.455 176.300 0.076 0.000 1.179 93 D CA 1.810 55.862 54.000 0.087 0.000 0.880 93 D CB -1.019 39.857 40.800 0.126 0.000 1.115 93 D HN 1.911 nan 8.370 nan 0.000 0.416 94 A N -0.167 122.683 122.820 0.049 0.000 2.483 94 A HA 0.490 4.814 4.320 0.006 0.000 0.238 94 A C 0.680 178.301 177.584 0.061 0.000 1.070 94 A CA 0.405 52.478 52.037 0.061 0.000 0.770 94 A CB 0.589 19.615 19.000 0.043 0.000 1.008 94 A HN 0.300 nan 8.150 nan 0.000 0.497 95 S N 1.211 116.985 115.700 0.123 0.000 2.565 95 S HA 0.365 4.839 4.470 0.006 0.000 0.274 95 S C -0.291 174.417 174.600 0.179 0.000 1.309 95 S CA -0.461 57.840 58.200 0.168 0.000 1.043 95 S CB 0.990 64.350 63.200 0.267 0.000 0.939 95 S HN 0.765 nan 8.310 nan 0.000 0.504 96 D N 0.734 121.189 120.400 0.093 0.000 2.198 96 D HA 0.633 5.277 4.640 0.006 0.000 0.247 96 D C -1.058 175.302 176.300 0.100 0.000 1.010 96 D CA -0.332 53.644 54.000 -0.041 0.000 0.880 96 D CB 0.866 41.591 40.800 -0.125 0.000 1.209 96 D HN 0.548 nan 8.370 nan 0.000 0.451 97 Y N -0.671 119.663 120.300 0.056 0.000 2.677 97 Y HA 0.711 5.265 4.550 0.007 0.000 0.334 97 Y C -1.496 174.454 175.900 0.083 0.000 1.196 97 Y CA -1.531 56.619 58.100 0.083 0.000 1.059 97 Y CB 0.398 38.927 38.460 0.115 0.000 1.315 97 Y HN 0.361 nan 8.280 nan 0.000 0.455 98 A N 0.934 123.936 122.820 0.303 0.000 2.294 98 A HA 0.839 5.163 4.320 0.006 0.000 0.330 98 A C -0.216 177.593 177.584 0.374 0.000 1.133 98 A CA -0.208 51.990 52.037 0.269 0.000 0.836 98 A CB 0.685 19.863 19.000 0.297 0.000 1.190 98 A HN 1.151 nan 8.150 nan 0.000 0.492 99 T N -1.049 113.703 114.554 0.330 0.000 2.925 99 T HA 0.623 4.977 4.350 0.006 0.000 0.285 99 T C -0.789 174.089 174.700 0.297 0.000 1.021 99 T CA -0.573 61.703 62.100 0.293 0.000 1.042 99 T CB 1.210 70.231 68.868 0.254 0.000 1.037 99 T HN 0.960 nan 8.240 nan 0.000 0.481 100 L N 2.618 123.972 121.223 0.220 0.000 2.376 100 L HA 0.700 5.044 4.340 0.006 0.000 0.275 100 L C -1.364 175.566 176.870 0.100 0.000 0.987 100 L CA -0.734 54.240 54.840 0.224 0.000 0.828 100 L CB 1.811 43.996 42.059 0.211 0.000 1.249 100 L HN 0.674 nan 8.230 nan 0.000 0.409 101 V N 6.545 126.512 119.914 0.088 0.000 2.378 101 V HA 0.474 4.598 4.120 0.006 0.000 0.288 101 V C -0.183 175.846 176.094 -0.107 0.000 1.016 101 V CA -0.499 61.755 62.300 -0.077 0.000 0.840 101 V CB 1.395 33.165 31.823 -0.087 0.000 0.994 101 V HN 0.594 nan 8.190 nan 0.000 0.431 102 L N 5.676 126.767 121.223 -0.220 0.000 2.287 102 L HA 0.589 4.933 4.340 0.006 0.000 0.287 102 L C -0.954 175.788 176.870 -0.214 0.000 1.022 102 L CA -0.492 54.278 54.840 -0.117 0.000 0.814 102 L CB 1.163 43.142 42.059 -0.134 0.000 1.217 102 L HN 0.510 nan 8.230 nan 0.000 0.420 103 Y N 1.977 122.325 120.300 0.081 0.000 2.420 103 Y HA 0.798 5.352 4.550 0.006 0.000 0.334 103 Y C 0.366 176.456 175.900 0.317 0.000 1.094 103 Y CA -0.564 57.648 58.100 0.187 0.000 1.126 103 Y CB 2.050 40.685 38.460 0.292 0.000 1.217 103 Y HN 0.636 nan 8.280 nan 0.000 0.462 104 A N 1.501 124.653 122.820 0.554 0.000 2.601 104 A HA 0.533 4.857 4.320 0.006 0.000 0.291 104 A C -0.387 177.460 177.584 0.438 0.000 1.075 104 A CA -0.991 51.367 52.037 0.534 0.000 0.671 104 A CB 1.416 20.586 19.000 0.284 0.000 1.277 104 A HN 0.792 nan 8.150 nan 0.000 0.417 105 K N -0.331 120.274 120.400 0.342 0.000 2.361 105 K HA 0.152 4.475 4.320 0.006 0.000 0.194 105 K C 0.065 176.863 176.600 0.330 0.000 1.032 105 K CA 0.622 57.061 56.287 0.254 0.000 1.048 105 K CB 0.329 32.898 32.500 0.115 0.000 0.842 105 K HN 0.554 nan 8.250 nan 0.000 0.526 106 R N -0.380 120.203 120.500 0.138 0.000 2.686 106 R HA 0.178 4.522 4.340 0.006 0.000 0.286 106 R C 0.096 176.073 176.300 -0.539 0.000 0.969 106 R CA -0.501 55.500 56.100 -0.165 0.000 0.898 106 R CB 0.896 31.166 30.300 -0.049 0.000 1.183 106 R HN -0.088 nan 8.270 nan 0.000 0.456 107 F N 3.215 122.469 119.950 -1.160 0.000 2.161 107 F HA -0.185 4.346 4.527 0.007 0.000 0.300 107 F C 2.033 177.619 175.800 -0.357 0.000 1.089 107 F CA 1.856 59.324 58.000 -0.887 0.000 1.282 107 F CB 0.295 38.931 39.000 -0.607 0.000 1.010 107 F HN 0.593 nan 8.300 nan 0.000 0.485 108 E N -0.720 119.350 120.200 -0.216 0.000 2.516 108 E HA -0.155 4.199 4.350 0.006 0.000 0.199 108 E C 0.540 177.048 176.600 -0.152 0.000 1.069 108 E CA 0.902 57.185 56.400 -0.196 0.000 0.876 108 E CB -0.700 28.969 29.700 -0.052 0.000 0.843 108 E HN 0.467 nan 8.360 nan 0.000 0.530 109 D N 0.768 121.098 120.400 -0.115 0.000 2.328 109 D HA 0.218 4.861 4.640 0.006 0.000 0.221 109 D C 0.214 176.680 176.300 0.276 0.000 1.072 109 D CA 0.109 54.140 54.000 0.052 0.000 0.850 109 D CB 0.473 41.309 40.800 0.061 0.000 0.922 109 D HN 0.186 nan 8.370 nan 0.000 0.516 110 L N 1.567 122.772 121.223 -0.029 0.000 2.342 110 L HA 0.398 4.742 4.340 0.006 0.000 0.271 110 L C -2.287 174.175 176.870 -0.681 0.000 1.008 110 L CA -2.068 52.587 54.840 -0.309 0.000 0.818 110 L CB 2.408 44.223 42.059 -0.407 0.000 1.296 110 L HN -0.269 nan 8.230 nan 0.000 0.427 111 P HA 0.184 nan 4.420 nan 0.000 0.276 111 P C -0.829 175.991 177.300 -0.800 0.000 1.230 111 P CA -0.009 62.277 63.100 -1.356 0.000 0.776 111 P CB 1.068 31.775 31.700 -1.655 0.000 0.888 112 I N 4.677 124.864 120.570 -0.638 0.000 2.307 112 I HA 0.215 4.389 4.170 0.006 0.000 0.287 112 I C 0.529 176.356 176.117 -0.483 0.000 1.054 112 I CA -0.812 60.112 61.300 -0.626 0.000 1.218 112 I CB 0.673 38.304 38.000 -0.614 0.000 1.398 112 I HN 0.108 nan 8.210 nan 0.000 0.475 113 I N 6.484 126.844 120.570 -0.350 0.000 2.322 113 I HA 0.075 4.249 4.170 0.006 0.000 0.292 113 I C 1.079 177.142 176.117 -0.090 0.000 1.060 113 I CA 0.019 61.214 61.300 -0.175 0.000 1.309 113 I CB 0.396 38.334 38.000 -0.104 0.000 1.415 113 I HN 0.575 nan 8.210 nan 0.000 0.492 114 H N 5.426 124.470 119.070 -0.043 0.000 2.582 114 H HA 0.256 4.816 4.556 0.006 0.000 0.269 114 H C 0.673 175.985 175.328 -0.026 0.000 0.962 114 H CA 0.382 56.361 56.048 -0.116 0.000 1.230 114 H CB 0.726 30.257 29.762 -0.385 0.000 1.445 114 H HN 0.486 nan 8.280 nan 0.000 0.528 115 R N 0.442 120.986 120.500 0.073 0.000 2.621 115 R HA 0.569 4.912 4.340 0.006 0.000 0.284 115 R C -1.207 175.052 176.300 -0.068 0.000 0.998 115 R CA -0.674 55.420 56.100 -0.011 0.000 0.895 115 R CB 1.675 31.970 30.300 -0.009 0.000 1.195 115 R HN 0.073 nan 8.270 nan 0.000 0.450 116 A N 1.757 124.467 122.820 -0.183 0.000 2.363 116 A HA 0.551 4.875 4.320 0.006 0.000 0.270 116 A C 1.010 178.479 177.584 -0.191 0.000 1.121 116 A CA 0.637 52.603 52.037 -0.118 0.000 0.800 116 A CB 0.633 19.512 19.000 -0.202 0.000 1.052 116 A HN 1.126 nan 8.150 nan 0.000 0.493 117 G N 1.797 110.523 108.800 -0.122 0.000 2.380 117 G HA2 -0.143 3.821 3.960 0.006 0.000 0.197 117 G HA3 -0.143 3.821 3.960 0.006 0.000 0.197 117 G C -0.011 174.819 174.900 -0.117 0.000 1.001 117 G CA 0.121 44.902 45.100 -0.532 0.000 0.668 117 G HN 0.710 nan 8.290 nan 0.000 0.483 118 D N 0.455 120.860 120.400 0.008 0.000 2.371 118 D HA 0.522 5.166 4.640 0.006 0.000 0.242 118 D C 0.696 177.110 176.300 0.189 0.000 1.218 118 D CA 0.324 54.403 54.000 0.131 0.000 0.945 118 D CB 1.113 42.034 40.800 0.201 0.000 1.137 118 D HN 0.315 nan 8.370 nan 0.000 0.464 119 I N 0.867 121.584 120.570 0.244 0.000 2.562 119 I HA 0.409 4.582 4.170 0.006 0.000 0.301 119 I C -0.037 176.217 176.117 0.229 0.000 1.003 119 I CA -0.763 60.686 61.300 0.248 0.000 1.127 119 I CB 2.009 40.170 38.000 0.268 0.000 1.304 119 I HN 0.126 nan 8.210 nan 0.000 0.446 120 I N 5.253 125.911 120.570 0.147 0.000 2.545 120 I HA 0.467 4.641 4.170 0.006 0.000 0.292 120 I C -0.856 175.196 176.117 -0.108 0.000 1.040 120 I CA -0.624 60.706 61.300 0.051 0.000 1.068 120 I CB 1.651 39.654 38.000 0.005 0.000 1.251 120 I HN 0.589 nan 8.210 nan 0.000 0.424 121 R N 6.797 127.163 120.500 -0.223 0.000 2.393 121 R HA 0.690 5.033 4.340 0.006 0.000 0.315 121 R C -1.939 174.061 176.300 -0.499 0.000 0.952 121 R CA -0.513 55.215 56.100 -0.620 0.000 0.842 121 R CB 1.732 31.557 30.300 -0.792 0.000 1.163 121 R HN 0.517 nan 8.270 nan 0.000 0.450 122 V N 4.082 123.605 119.914 -0.651 0.000 2.628 122 V HA 0.406 4.530 4.120 0.006 0.000 0.306 122 V C -0.475 175.481 176.094 -0.230 0.000 1.045 122 V CA -0.681 61.309 62.300 -0.518 0.000 0.905 122 V CB 1.862 33.194 31.823 -0.818 0.000 0.997 122 V HN 0.834 nan 8.190 nan 0.000 0.436 123 H N 3.486 122.488 119.070 -0.114 0.000 2.538 123 H HA 0.557 5.116 4.556 0.006 0.000 0.353 123 H C -0.295 175.151 175.328 0.196 0.000 1.109 123 H CA -1.064 55.037 56.048 0.087 0.000 1.192 123 H CB 1.230 30.961 29.762 -0.050 0.000 1.555 123 H HN 0.574 nan 8.280 nan 0.000 0.518 124 R N 0.764 121.595 120.500 0.551 0.000 3.152 124 R HA -0.152 4.192 4.340 0.006 0.000 0.252 124 R C -1.143 175.273 176.300 0.193 0.000 0.930 124 R CA 0.326 56.599 56.100 0.288 0.000 0.642 124 R CB -1.374 29.060 30.300 0.224 0.000 1.205 124 R HN 0.563 nan 8.270 nan 0.000 0.452 125 A N 0.655 123.597 122.820 0.202 0.000 2.340 125 A HA 0.693 5.016 4.320 0.006 0.000 0.331 125 A C 0.461 178.207 177.584 0.270 0.000 1.140 125 A CA -0.178 52.023 52.037 0.273 0.000 0.801 125 A CB 1.335 20.589 19.000 0.424 0.000 1.234 125 A HN 0.320 nan 8.150 nan 0.000 0.469 126 T N 0.085 114.774 114.554 0.225 0.000 2.794 126 T HA 0.570 4.924 4.350 0.006 0.000 0.280 126 T C -0.520 174.234 174.700 0.091 0.000 0.987 126 T CA -0.538 61.644 62.100 0.136 0.000 0.993 126 T CB 0.874 69.786 68.868 0.073 0.000 0.939 126 T HN 0.798 nan 8.240 nan 0.000 0.449 127 L N 3.539 124.745 121.223 -0.028 0.000 2.322 127 L HA 0.830 5.174 4.340 0.006 0.000 0.279 127 L C -0.029 176.729 176.870 -0.186 0.000 1.036 127 L CA -0.416 54.250 54.840 -0.290 0.000 0.807 127 L CB 1.139 42.889 42.059 -0.515 0.000 1.226 127 L HN 1.054 nan 8.230 nan 0.000 0.433 128 R N 3.317 123.699 120.500 -0.196 0.000 2.716 128 R HA 0.567 4.911 4.340 0.006 0.000 0.271 128 R C -1.978 174.279 176.300 -0.072 0.000 1.028 128 R CA -1.043 55.000 56.100 -0.094 0.000 0.883 128 R CB 0.783 31.067 30.300 -0.027 0.000 1.250 128 R HN 0.478 nan 8.270 nan 0.000 0.465 129 L N 2.516 123.723 121.223 -0.027 0.000 2.278 129 L HA 0.343 4.686 4.340 0.006 0.000 0.287 129 L C -1.206 175.718 176.870 0.090 0.000 1.072 129 L CA -0.176 54.664 54.840 0.001 0.000 0.819 129 L CB 0.535 42.580 42.059 -0.024 0.000 1.176 129 L HN 0.577 nan 8.230 nan 0.000 0.435 130 Y N 5.322 125.600 120.300 -0.037 0.000 2.388 130 Y HA 0.331 4.884 4.550 0.005 0.000 0.328 130 Y C 0.372 176.268 175.900 -0.007 0.000 0.963 130 Y CA -1.066 57.029 58.100 -0.009 0.000 1.240 130 Y CB 0.329 38.798 38.460 0.015 0.000 1.118 130 Y HN 0.712 nan 8.280 nan 0.000 0.484 131 N N 4.527 122.998 118.700 -0.383 0.000 2.714 131 N HA -0.207 4.537 4.740 0.006 0.000 0.253 131 N C 0.989 176.403 175.510 -0.159 0.000 1.024 131 N CA 1.604 54.458 53.050 -0.327 0.000 0.726 131 N CB -1.145 37.049 38.487 -0.488 0.000 0.908 131 N HN 1.297 nan 8.380 nan 0.000 0.542 132 G N -1.172 107.565 108.800 -0.105 0.000 2.199 132 G HA2 -0.344 3.620 3.960 0.006 0.000 0.254 132 G HA3 -0.344 3.620 3.960 0.006 0.000 0.254 132 G C -0.065 174.794 174.900 -0.070 0.000 0.982 132 G CA 1.015 46.068 45.100 -0.079 0.000 0.632 132 G HN 0.849 nan 8.290 nan 0.000 0.529 133 Q N -0.725 119.046 119.800 -0.047 0.000 2.413 133 Q HA 0.798 5.142 4.340 0.006 0.000 0.276 133 Q C -0.193 175.797 176.000 -0.017 0.000 1.099 133 Q CA -1.204 54.573 55.803 -0.044 0.000 0.814 133 Q CB 1.247 29.951 28.738 -0.058 0.000 1.379 133 Q HN 0.278 nan 8.270 nan 0.000 0.436 134 R N 1.474 121.943 120.500 -0.052 0.000 2.343 134 R HA 0.054 4.398 4.340 0.006 0.000 0.326 134 R C -0.572 175.670 176.300 -0.097 0.000 1.055 134 R CA 0.004 56.027 56.100 -0.128 0.000 0.961 134 R CB 0.375 30.584 30.300 -0.151 0.000 0.978 134 R HN 0.559 nan 8.270 nan 0.000 0.443 135 Q N 4.335 124.053 119.800 -0.136 0.000 2.368 135 Q HA 0.214 4.558 4.340 0.006 0.000 0.263 135 Q C -1.278 174.654 176.000 -0.113 0.000 1.009 135 Q CA -0.581 55.209 55.803 -0.022 0.000 0.818 135 Q CB 0.693 29.464 28.738 0.055 0.000 1.239 135 Q HN 0.423 nan 8.270 nan 0.000 0.464 136 F N 2.954 122.953 119.950 0.081 0.000 2.424 136 F HA 0.356 4.885 4.527 0.003 0.000 0.356 136 F C 0.508 176.401 175.800 0.156 0.000 1.110 136 F CA -0.412 57.667 58.000 0.132 0.000 1.161 136 F CB 0.850 39.969 39.000 0.198 0.000 1.115 136 F HN 0.406 nan 8.300 nan 0.000 0.507 137 N N 2.490 121.371 118.700 0.303 0.000 2.362 137 N HA 0.733 5.477 4.740 0.006 0.000 0.298 137 N C -1.177 174.490 175.510 0.263 0.000 1.048 137 N CA -0.573 52.640 53.050 0.272 0.000 0.858 137 N CB 2.193 40.808 38.487 0.213 0.000 1.218 137 N HN 0.612 nan 8.380 nan 0.000 0.488 138 A N 1.977 124.954 122.820 0.261 0.000 2.429 138 A HA 0.391 4.715 4.320 0.006 0.000 0.289 138 A C -1.086 176.588 177.584 0.151 0.000 1.043 138 A CA -0.897 51.251 52.037 0.185 0.000 0.722 138 A CB 0.709 19.812 19.000 0.173 0.000 1.243 138 A HN 0.540 nan 8.150 nan 0.000 0.415 139 N N 2.727 121.417 118.700 -0.017 0.000 2.469 139 N HA 0.199 4.942 4.740 0.006 0.000 0.239 139 N C 1.224 176.540 175.510 -0.323 0.000 1.053 139 N CA -0.209 52.630 53.050 -0.351 0.000 0.937 139 N CB 1.595 39.517 38.487 -0.943 0.000 1.163 139 N HN 0.373 nan 8.380 nan 0.000 0.509 140 V N 1.567 121.437 119.914 -0.073 0.000 2.626 140 V HA -0.212 3.912 4.120 0.006 0.000 0.252 140 V C 1.619 177.735 176.094 0.036 0.000 1.067 140 V CA 1.341 63.664 62.300 0.039 0.000 1.081 140 V CB -0.930 31.006 31.823 0.188 0.000 0.686 140 V HN 0.628 nan 8.190 nan 0.000 0.468 141 F N -1.549 118.502 119.950 0.169 0.000 2.802 141 F HA 0.136 4.667 4.527 0.007 0.000 0.300 141 F C 1.687 177.606 175.800 0.198 0.000 1.168 141 F CA 0.347 58.438 58.000 0.151 0.000 1.433 141 F CB -0.755 38.336 39.000 0.151 0.000 1.115 141 F HN 0.192 nan 8.300 nan 0.000 0.582 142 Y N 1.631 121.779 120.300 -0.254 0.000 2.893 142 Y HA 0.251 4.804 4.550 0.006 0.000 0.195 142 Y C 2.041 177.910 175.900 -0.051 0.000 0.964 142 Y CA 0.822 58.858 58.100 -0.108 0.000 1.596 142 Y CB -0.195 38.120 38.460 -0.242 0.000 1.247 142 Y HN -0.029 nan 8.280 nan 0.000 0.464 143 S N -1.138 114.337 115.700 -0.376 0.000 2.733 143 S HA 0.364 4.838 4.470 0.006 0.000 0.247 143 S C 0.150 174.689 174.600 -0.102 0.000 1.043 143 S CA -0.301 57.680 58.200 -0.365 0.000 1.066 143 S CB -0.109 62.766 63.200 -0.541 0.000 1.045 143 S HN 0.149 nan 8.310 nan 0.000 0.586 144 S N 2.699 118.379 115.700 -0.034 0.000 2.617 144 S HA 0.734 5.208 4.470 0.006 0.000 0.269 144 S C 0.121 174.726 174.600 0.008 0.000 1.292 144 S CA -0.183 58.039 58.200 0.036 0.000 1.010 144 S CB 1.198 64.436 63.200 0.064 0.000 0.944 144 S HN 0.803 nan 8.310 nan 0.000 0.536 145 S N 1.112 116.821 115.700 0.015 0.000 2.570 145 S HA 0.793 5.266 4.470 0.006 0.000 0.270 145 S C -1.570 172.962 174.600 -0.114 0.000 1.149 145 S CA -1.117 57.009 58.200 -0.124 0.000 0.837 145 S CB 1.333 64.428 63.200 -0.175 0.000 1.124 145 S HN 0.922 nan 8.310 nan 0.000 0.465 146 W N -0.050 121.135 121.300 -0.192 0.000 3.029 146 W HA 0.862 5.525 4.660 0.005 0.000 0.339 146 W C -1.391 174.973 176.519 -0.259 0.000 1.198 146 W CA -1.195 55.995 57.345 -0.258 0.000 1.148 146 W CB 1.305 30.635 29.460 -0.218 0.000 1.451 146 W HN 1.217 nan 8.180 nan 0.000 0.564 147 A N 2.391 125.242 122.820 0.052 0.000 2.488 147 A HA 0.700 5.024 4.320 0.006 0.000 0.295 147 A C -1.807 175.687 177.584 -0.150 0.000 1.045 147 A CA -0.868 51.092 52.037 -0.128 0.000 0.703 147 A CB 1.466 20.261 19.000 -0.342 0.000 1.271 147 A HN 0.644 nan 8.150 nan 0.000 0.400 148 L N 1.854 122.844 121.223 -0.389 0.000 2.295 148 L HA 0.635 4.979 4.340 0.006 0.000 0.285 148 L C -1.218 175.137 176.870 -0.859 0.000 1.035 148 L CA -0.306 54.191 54.840 -0.572 0.000 0.806 148 L CB 1.194 42.717 42.059 -0.894 0.000 1.214 148 L HN 0.678 nan 8.230 nan 0.000 0.426 149 F N 0.668 120.555 119.950 -0.105 0.000 2.520 149 F HA 0.303 4.834 4.527 0.008 0.000 0.322 149 F C 0.567 176.595 175.800 0.379 0.000 1.103 149 F CA -0.578 57.501 58.000 0.131 0.000 0.926 149 F CB 2.151 41.212 39.000 0.102 0.000 1.154 149 F HN 0.318 nan 8.300 nan 0.000 0.453 150 S N 1.418 117.493 115.700 0.626 0.000 2.505 150 S HA 0.152 4.626 4.470 0.006 0.000 0.276 150 S C 0.909 175.645 174.600 0.226 0.000 1.274 150 S CA -0.320 58.094 58.200 0.357 0.000 1.053 150 S CB 0.829 64.115 63.200 0.143 0.000 0.919 150 S HN 0.754 nan 8.310 nan 0.000 0.490 151 T N 4.106 118.748 114.554 0.147 0.000 2.851 151 T HA 0.024 4.378 4.350 0.006 0.000 0.262 151 T C 0.419 175.149 174.700 0.049 0.000 1.043 151 T CA 0.821 62.977 62.100 0.093 0.000 1.140 151 T CB -0.221 68.671 68.868 0.040 0.000 0.872 151 T HN 0.621 nan 8.240 nan 0.000 0.446 152 D N 0.649 121.059 120.400 0.017 0.000 2.411 152 D HA 0.213 4.857 4.640 0.006 0.000 0.251 152 D C 1.301 177.609 176.300 0.014 0.000 1.201 152 D CA -0.472 53.530 54.000 0.002 0.000 0.996 152 D CB 0.640 41.426 40.800 -0.023 0.000 1.101 152 D HN -0.180 nan 8.370 nan 0.000 0.504 153 K N 0.403 120.808 120.400 0.008 0.000 2.059 153 K HA -0.123 4.200 4.320 0.006 0.000 0.212 153 K C 0.623 177.226 176.600 0.005 0.000 1.050 153 K CA 1.474 57.769 56.287 0.013 0.000 0.927 153 K CB -0.080 32.423 32.500 0.006 0.000 0.714 153 K HN 0.369 nan 8.250 nan 0.000 0.447 154 R N 0.073 120.558 120.500 -0.025 0.000 2.854 154 R HA 0.250 4.594 4.340 0.006 0.000 0.271 154 R C -0.019 176.197 176.300 -0.140 0.000 0.996 154 R CA -0.460 55.604 56.100 -0.060 0.000 0.961 154 R CB 1.836 32.105 30.300 -0.052 0.000 1.182 154 R HN 0.076 nan 8.270 nan 0.000 0.479 155 S N -0.151 115.389 115.700 -0.265 0.000 2.624 155 S HA 0.078 4.551 4.470 0.006 0.000 0.263 155 S C 1.338 175.741 174.600 -0.329 0.000 1.287 155 S CA -0.830 57.041 58.200 -0.549 0.000 0.990 155 S CB 1.036 63.541 63.200 -1.159 0.000 0.950 155 S HN 0.319 nan 8.310 nan 0.000 0.561 156 V N 1.568 121.294 119.914 -0.314 0.000 2.287 156 V HA -0.180 3.944 4.120 0.006 0.000 0.248 156 V C 2.830 178.859 176.094 -0.110 0.000 1.053 156 V CA 2.580 64.794 62.300 -0.143 0.000 1.027 156 V CB -1.618 30.153 31.823 -0.086 0.000 0.646 156 V HN 1.048 nan 8.190 nan 0.000 0.447 157 T N -0.778 113.705 114.554 -0.119 0.000 2.788 157 T HA -0.267 4.086 4.350 0.006 0.000 0.268 157 T C 1.916 176.584 174.700 -0.052 0.000 1.044 157 T CA 1.647 63.718 62.100 -0.048 0.000 1.139 157 T CB -0.249 68.617 68.868 -0.003 0.000 0.867 157 T HN 0.539 nan 8.240 nan 0.000 0.454 158 Q N 0.382 120.127 119.800 -0.092 0.000 2.167 158 Q HA -0.068 4.276 4.340 0.006 0.000 0.202 158 Q C 2.342 178.316 176.000 -0.044 0.000 0.970 158 Q CA 1.063 56.831 55.803 -0.059 0.000 0.855 158 Q CB -0.031 28.664 28.738 -0.072 0.000 0.911 158 Q HN 0.620 nan 8.270 nan 0.000 0.438 159 E N 0.361 120.529 120.200 -0.054 0.000 2.107 159 E HA -0.135 4.219 4.350 0.006 0.000 0.191 159 E C 1.840 178.430 176.600 -0.016 0.000 0.982 159 E CA 0.720 57.101 56.400 -0.032 0.000 0.809 159 E CB 0.028 29.708 29.700 -0.033 0.000 0.756 159 E HN 0.367 nan 8.360 nan 0.000 0.459 160 I N 1.646 122.207 120.570 -0.015 0.000 2.394 160 I HA -0.202 3.972 4.170 0.006 0.000 0.251 160 I C 1.347 177.464 176.117 0.000 0.000 1.136 160 I CA 0.754 62.054 61.300 -0.001 0.000 1.425 160 I CB -0.059 37.944 38.000 0.004 0.000 1.079 160 I HN 0.066 nan 8.210 nan 0.000 0.425 161 N N 0.827 119.525 118.700 -0.003 0.000 2.236 161 N HA -0.017 4.727 4.740 0.006 0.000 0.196 161 N C 0.023 175.532 175.510 -0.001 0.000 1.114 161 N CA 0.115 53.166 53.050 0.000 0.000 0.859 161 N CB -0.030 38.458 38.487 0.002 0.000 0.982 161 N HN 0.187 nan 8.380 nan 0.000 0.493 162 N N 1.607 120.304 118.700 -0.005 0.000 2.696 162 N HA -0.210 4.534 4.740 0.006 0.000 0.256 162 N C -1.161 174.347 175.510 -0.003 0.000 1.031 162 N CA 0.629 53.676 53.050 -0.004 0.000 0.730 162 N CB -1.052 37.434 38.487 -0.001 0.000 0.894 162 N HN 0.391 nan 8.380 nan 0.000 0.544 163 Q N -0.022 119.774 119.800 -0.005 0.000 2.297 163 Q HA 0.459 4.802 4.340 0.006 0.000 0.268 163 Q C -0.883 175.117 176.000 -0.001 0.000 1.045 163 Q CA -0.936 54.867 55.803 -0.001 0.000 0.861 163 Q CB 1.381 30.120 28.738 0.001 0.000 1.344 163 Q HN 0.272 nan 8.270 nan 0.000 0.452 164 D N 0.508 120.913 120.400 0.007 0.000 2.217 164 D HA 0.410 5.054 4.640 0.006 0.000 0.248 164 D C -0.789 175.523 176.300 0.020 0.000 1.008 164 D CA -0.285 53.721 54.000 0.011 0.000 0.914 164 D CB 1.651 42.459 40.800 0.013 0.000 1.182 164 D HN 0.596 nan 8.370 nan 0.000 0.451 165 A N 1.485 124.322 122.820 0.028 0.000 2.401 165 A HA 0.207 4.531 4.320 0.006 0.000 0.259 165 A C 1.500 179.113 177.584 0.049 0.000 1.103 165 A CA -0.494 51.572 52.037 0.048 0.000 0.789 165 A CB 0.549 19.587 19.000 0.063 0.000 1.035 165 A HN 0.448 nan 8.150 nan 0.000 0.491 166 V N 2.090 122.038 119.914 0.056 0.000 2.278 166 V HA -0.161 3.963 4.120 0.006 0.000 0.251 166 V C 1.396 177.519 176.094 0.048 0.000 1.062 166 V CA 2.473 64.801 62.300 0.048 0.000 1.038 166 V CB -1.198 30.654 31.823 0.050 0.000 0.646 166 V HN 1.283 nan 8.190 nan 0.000 0.447 167 S N -2.475 113.263 115.700 0.063 0.000 2.655 167 S HA 0.255 4.729 4.470 0.006 0.000 0.266 167 S C -0.570 174.084 174.600 0.088 0.000 1.149 167 S CA -0.342 57.896 58.200 0.063 0.000 0.818 167 S CB 1.306 64.540 63.200 0.056 0.000 1.130 167 S HN 0.167 nan 8.310 nan 0.000 0.476 168 D N 1.132 121.581 120.400 0.082 0.000 2.328 168 D HA 0.141 4.785 4.640 0.006 0.000 0.226 168 D C 1.164 177.543 176.300 0.133 0.000 1.066 168 D CA 1.207 55.267 54.000 0.101 0.000 0.861 168 D CB 0.170 41.008 40.800 0.065 0.000 0.912 168 D HN 0.749 nan 8.370 nan 0.000 0.521 169 T N -3.169 111.470 114.554 0.141 0.000 3.170 169 T HA 0.135 4.489 4.350 0.006 0.000 0.288 169 T C 0.515 175.378 174.700 0.272 0.000 0.992 169 T CA -0.358 61.850 62.100 0.180 0.000 0.909 169 T CB 0.295 69.214 68.868 0.085 0.000 1.133 169 T HN -0.277 nan 8.240 nan 0.000 0.530 170 T N 4.783 119.466 114.554 0.216 0.000 2.767 170 T HA 0.533 4.887 4.350 0.006 0.000 0.284 170 T C -2.792 171.917 174.700 0.015 0.000 0.973 170 T CA -1.186 60.981 62.100 0.112 0.000 0.996 170 T CB 1.440 70.352 68.868 0.074 0.000 0.927 170 T HN 0.083 nan 8.240 nan 0.000 0.456 171 P HA 0.187 nan 4.420 nan 0.000 0.276 171 P C 0.371 177.556 177.300 -0.191 0.000 1.230 171 P CA -0.561 62.140 63.100 -0.665 0.000 0.776 171 P CB 0.265 31.457 31.700 -0.847 0.000 0.888 172 F N 0.178 120.045 119.950 -0.139 0.000 2.743 172 F HA 0.356 4.887 4.527 0.006 0.000 0.297 172 F C 0.513 176.293 175.800 -0.034 0.000 1.131 172 F CA -0.173 57.802 58.000 -0.043 0.000 1.426 172 F CB 0.039 39.021 39.000 -0.029 0.000 1.116 172 F HN 0.171 nan 8.300 nan 0.000 0.583 173 S N -0.012 115.426 115.700 -0.438 0.000 2.535 173 S HA 0.652 5.126 4.470 0.006 0.000 0.272 173 S C -1.419 173.048 174.600 -0.221 0.000 1.149 173 S CA -0.821 57.196 58.200 -0.305 0.000 0.888 173 S CB 0.918 63.992 63.200 -0.210 0.000 1.110 173 S HN 0.415 nan 8.310 nan 0.000 0.463 174 F N 0.416 120.057 119.950 -0.515 0.000 2.744 174 F HA 0.715 5.246 4.527 0.006 0.000 0.311 174 F C -0.383 174.627 175.800 -1.317 0.000 1.144 174 F CA -0.933 56.451 58.000 -1.028 0.000 0.938 174 F CB 0.537 39.128 39.000 -0.682 0.000 1.292 174 F HN 0.475 nan 8.300 nan 0.000 0.444 175 S N 1.162 115.885 115.700 -1.628 0.000 2.632 175 S HA 0.697 5.171 4.470 0.006 0.000 0.267 175 S C 0.032 174.364 174.600 -0.446 0.000 1.276 175 S CA 0.042 57.577 58.200 -1.108 0.000 0.998 175 S CB 1.099 63.554 63.200 -1.241 0.000 0.953 175 S HN 2.605 nan 8.310 nan 0.000 0.547 176 S N 0.781 116.301 115.700 -0.300 0.000 3.859 176 S HA -0.181 4.293 4.470 0.006 0.000 0.678 176 S C 0.257 174.806 174.600 -0.086 0.000 1.658 176 S CA 0.548 58.665 58.200 -0.139 0.000 1.761 176 S CB -1.388 61.758 63.200 -0.090 0.000 0.350 176 S HN 0.973 nan 8.310 nan 0.000 1.312 177 K N 0.789 121.147 120.400 -0.070 0.000 2.365 177 K HA 0.094 4.418 4.320 0.006 0.000 0.199 177 K C 0.855 177.235 176.600 -0.365 0.000 1.045 177 K CA 1.202 57.370 56.287 -0.198 0.000 0.962 177 K CB -0.121 32.252 32.500 -0.212 0.000 0.759 177 K HN 0.604 nan 8.250 nan 0.000 0.469 178 H N -1.461 117.664 119.070 0.092 0.000 2.928 178 H HA 0.582 5.141 4.556 0.006 0.000 0.371 178 H C -1.258 173.873 175.328 -0.328 0.000 1.186 178 H CA -1.001 55.008 56.048 -0.066 0.000 1.134 178 H CB 2.255 31.965 29.762 -0.087 0.000 1.824 178 H HN -0.033 nan 8.280 nan 0.000 0.554 179 A N 1.428 123.946 122.820 -0.503 0.000 2.437 179 A HA 0.532 4.856 4.320 0.006 0.000 0.293 179 A C -0.766 176.596 177.584 -0.370 0.000 1.038 179 A CA -0.608 51.049 52.037 -0.632 0.000 0.708 179 A CB 1.409 19.623 19.000 -1.311 0.000 1.251 179 A HN 0.542 nan 8.150 nan 0.000 0.409 180 T N 2.028 116.448 114.554 -0.224 0.000 2.823 180 T HA 0.635 4.989 4.350 0.006 0.000 0.279 180 T C -0.689 173.973 174.700 -0.063 0.000 0.998 180 T CA -0.050 61.979 62.100 -0.118 0.000 0.994 180 T CB 0.874 69.704 68.868 -0.064 0.000 0.960 180 T HN 0.399 nan 8.240 nan 0.000 0.448 181 I N 3.220 123.779 120.570 -0.018 0.000 2.411 181 I HA 0.262 4.435 4.170 0.006 0.000 0.284 181 I C 0.239 176.376 176.117 0.033 0.000 1.012 181 I CA -0.596 60.725 61.300 0.035 0.000 1.119 181 I CB 1.448 39.488 38.000 0.066 0.000 1.261 181 I HN 0.449 nan 8.210 nan 0.000 0.448 182 E N 5.405 125.639 120.200 0.056 0.000 2.374 182 E HA 0.217 4.571 4.350 0.006 0.000 0.260 182 E C 0.793 177.413 176.600 0.033 0.000 1.101 182 E CA -0.390 56.041 56.400 0.052 0.000 0.907 182 E CB 0.911 30.663 29.700 0.086 0.000 1.014 182 E HN 0.299 nan 8.360 nan 0.000 0.427 183 K N 1.559 121.972 120.400 0.022 0.000 2.103 183 K HA -0.148 4.176 4.320 0.006 0.000 0.207 183 K C 1.328 177.928 176.600 0.001 0.000 1.048 183 K CA 1.073 57.364 56.287 0.007 0.000 0.930 183 K CB -0.296 32.208 32.500 0.006 0.000 0.716 183 K HN 0.527 nan 8.250 nan 0.000 0.444 184 N N 1.117 119.828 118.700 0.018 0.000 2.453 184 N HA -0.166 4.578 4.740 0.006 0.000 0.183 184 N C 1.148 176.651 175.510 -0.011 0.000 1.041 184 N CA 0.917 53.975 53.050 0.014 0.000 0.900 184 N CB -0.082 38.432 38.487 0.044 0.000 0.961 184 N HN 0.385 nan 8.380 nan 0.000 0.443 185 E N 0.722 120.911 120.200 -0.017 0.000 2.112 185 E HA 0.058 4.412 4.350 0.006 0.000 0.190 185 E C 2.048 178.519 176.600 -0.215 0.000 0.979 185 E CA 0.376 56.705 56.400 -0.119 0.000 0.814 185 E CB -0.029 29.639 29.700 -0.052 0.000 0.762 185 E HN 0.352 nan 8.360 nan 0.000 0.460 186 I N 1.829 122.322 120.570 -0.129 0.000 2.143 186 I HA -0.380 3.794 4.170 0.006 0.000 0.245 186 I C 2.727 178.752 176.117 -0.152 0.000 1.068 186 I CA 1.678 62.902 61.300 -0.127 0.000 1.326 186 I CB -0.684 37.278 38.000 -0.064 0.000 1.028 186 I HN 0.160 nan 8.210 nan 0.000 0.412 187 S N 1.292 116.913 115.700 -0.132 0.000 2.356 187 S HA -0.149 4.325 4.470 0.006 0.000 0.223 187 S C 1.995 176.482 174.600 -0.190 0.000 1.032 187 S CA 1.114 59.240 58.200 -0.123 0.000 1.005 187 S CB -0.924 62.225 63.200 -0.085 0.000 0.867 187 S HN 0.446 nan 8.310 nan 0.000 0.449 188 I N 1.121 121.519 120.570 -0.287 0.000 2.163 188 I HA -0.149 4.025 4.170 0.006 0.000 0.243 188 I C 2.595 178.400 176.117 -0.520 0.000 1.085 188 I CA 1.245 62.282 61.300 -0.439 0.000 1.347 188 I CB -0.504 37.084 38.000 -0.688 0.000 1.044 188 I HN 0.290 nan 8.210 nan 0.000 0.408 189 L N 0.761 121.643 121.223 -0.568 0.000 2.005 189 L HA -0.227 4.117 4.340 0.006 0.000 0.207 189 L C 2.557 179.299 176.870 -0.212 0.000 1.072 189 L CA 1.860 56.428 54.840 -0.453 0.000 0.744 189 L CB -0.759 41.024 42.059 -0.460 0.000 0.895 189 L HN 0.218 nan 8.230 nan 0.000 0.433 190 Q N -0.644 119.061 119.800 -0.159 0.000 2.096 190 Q HA -0.200 4.144 4.340 0.006 0.000 0.204 190 Q C 1.982 177.959 176.000 -0.038 0.000 0.982 190 Q CA 1.669 57.429 55.803 -0.071 0.000 0.850 190 Q CB -0.303 28.402 28.738 -0.055 0.000 0.901 190 Q HN 0.577 nan 8.270 nan 0.000 0.422 191 N N 0.713 119.373 118.700 -0.066 0.000 2.106 191 N HA -0.127 4.617 4.740 0.006 0.000 0.188 191 N C 1.727 177.259 175.510 0.037 0.000 1.029 191 N CA 0.752 53.791 53.050 -0.018 0.000 0.848 191 N CB -0.270 38.186 38.487 -0.053 0.000 1.007 191 N HN 0.131 nan 8.380 nan 0.000 0.423 192 L N 1.779 122.989 121.223 -0.022 0.000 2.191 192 L HA -0.054 4.290 4.340 0.006 0.000 0.212 192 L C 2.170 179.158 176.870 0.198 0.000 1.103 192 L CA 1.381 56.261 54.840 0.066 0.000 0.769 192 L CB -0.241 41.799 42.059 -0.031 0.000 0.908 192 L HN 0.031 nan 8.230 nan 0.000 0.438 193 R N -0.646 119.921 120.500 0.113 0.000 2.073 193 R HA -0.156 4.188 4.340 0.006 0.000 0.229 193 R C 2.329 178.714 176.300 0.141 0.000 1.120 193 R CA 1.473 57.648 56.100 0.126 0.000 0.967 193 R CB -0.238 30.105 30.300 0.072 0.000 0.862 193 R HN 0.336 nan 8.270 nan 0.000 0.436 194 K N -0.124 120.351 120.400 0.124 0.000 2.057 194 K HA -0.218 4.105 4.320 0.006 0.000 0.207 194 K C 1.876 178.569 176.600 0.155 0.000 1.049 194 K CA 1.585 57.939 56.287 0.112 0.000 0.931 194 K CB -0.217 32.337 32.500 0.090 0.000 0.714 194 K HN 0.202 nan 8.250 nan 0.000 0.440 195 W N 1.170 122.493 121.300 0.038 0.000 2.355 195 W HA -0.168 4.496 4.660 0.008 0.000 0.309 195 W C 1.986 178.590 176.519 0.142 0.000 1.206 195 W CA 2.322 59.696 57.345 0.048 0.000 1.284 195 W CB -0.438 29.013 29.460 -0.014 0.000 1.145 195 W HN 0.186 nan 8.180 nan 0.000 0.502 196 A N 0.769 123.800 122.820 0.352 0.000 1.917 196 A HA -0.291 4.033 4.320 0.006 0.000 0.219 196 A C 1.893 179.583 177.584 0.176 0.000 1.182 196 A CA 2.127 54.346 52.037 0.303 0.000 0.633 196 A CB -1.072 18.132 19.000 0.339 0.000 0.819 196 A HN 0.482 nan 8.150 nan 0.000 0.448 197 N N -0.396 118.359 118.700 0.092 0.000 2.216 197 N HA -0.123 4.621 4.740 0.006 0.000 0.183 197 N C 1.919 177.445 175.510 0.026 0.000 1.017 197 N CA 1.420 54.508 53.050 0.062 0.000 0.861 197 N CB -0.354 38.156 38.487 0.038 0.000 0.986 197 N HN 0.691 nan 8.380 nan 0.000 0.428 198 Q N -0.497 119.274 119.800 -0.049 0.000 2.119 198 Q HA -0.144 4.200 4.340 0.006 0.000 0.201 198 Q C 1.703 177.642 176.000 -0.103 0.000 0.972 198 Q CA 1.015 56.766 55.803 -0.087 0.000 0.847 198 Q CB -0.218 28.450 28.738 -0.118 0.000 0.903 198 Q HN 0.399 nan 8.270 nan 0.000 0.433 199 Y N 0.368 120.408 120.300 -0.434 0.000 2.114 199 Y HA -0.214 4.341 4.550 0.009 0.000 0.284 199 Y C 1.646 177.482 175.900 -0.107 0.000 1.143 199 Y CA 1.278 59.123 58.100 -0.426 0.000 1.135 199 Y CB -0.394 37.405 38.460 -1.102 0.000 0.980 199 Y HN -0.009 nan 8.280 nan 0.000 0.499 200 F N 0.109 119.899 119.950 -0.267 0.000 2.325 200 F HA -0.114 4.416 4.527 0.006 0.000 0.299 200 F C 2.750 178.455 175.800 -0.158 0.000 1.090 200 F CA 1.425 59.280 58.000 -0.242 0.000 1.392 200 F CB -0.605 38.347 39.000 -0.080 0.000 1.053 200 F HN 0.205 nan 8.300 nan 0.000 0.521 201 S N -2.281 113.432 115.700 0.022 0.000 2.478 201 S HA -0.029 4.445 4.470 0.006 0.000 0.222 201 S C 1.839 176.375 174.600 -0.107 0.000 1.008 201 S CA 0.909 59.092 58.200 -0.028 0.000 0.928 201 S CB -0.303 62.887 63.200 -0.018 0.000 0.781 201 S HN 0.157 nan 8.310 nan 0.000 0.518 202 S N -0.177 115.425 115.700 -0.163 0.000 2.475 202 S HA 0.374 4.848 4.470 0.006 0.000 0.224 202 S C -0.286 173.994 174.600 -0.532 0.000 1.042 202 S CA -0.086 57.911 58.200 -0.339 0.000 0.935 202 S CB -0.110 62.853 63.200 -0.394 0.000 0.801 202 S HN 0.613 nan 8.310 nan 0.000 0.509 203 Y N 0.092 120.272 120.300 -0.200 0.000 2.598 203 Y HA 0.430 4.984 4.550 0.006 0.000 0.340 203 Y C 1.424 177.140 175.900 -0.306 0.000 1.038 203 Y CA -0.899 57.070 58.100 -0.219 0.000 1.100 203 Y CB 1.125 39.452 38.460 -0.223 0.000 1.281 203 Y HN -0.172 nan 8.280 nan 0.000 0.488 204 S N -0.346 115.334 115.700 -0.033 0.000 2.453 204 S HA -0.109 4.365 4.470 0.006 0.000 0.231 204 S C 1.488 175.985 174.600 -0.172 0.000 1.005 204 S CA 1.081 59.229 58.200 -0.086 0.000 0.949 204 S CB -0.191 63.013 63.200 0.007 0.000 0.774 204 S HN 0.692 nan 8.310 nan 0.000 0.510 205 V N 0.111 119.860 119.914 -0.276 0.000 0.524 205 V HA -0.274 3.850 4.120 0.006 0.000 0.092 205 V C 0.291 176.371 176.094 -0.023 0.000 2.204 205 V CA 1.663 63.742 62.300 -0.368 0.000 3.556 205 V CB -1.018 30.286 31.823 -0.865 0.000 0.846 205 V HN 0.467 nan 8.190 nan 0.000 0.884 206 I N 2.958 123.570 120.570 0.070 0.000 2.241 206 I HA 0.302 4.476 4.170 0.006 0.000 0.294 206 I C 0.926 177.193 176.117 0.249 0.000 1.145 206 I CA 0.544 61.956 61.300 0.188 0.000 1.261 206 I CB 0.056 38.213 38.000 0.261 0.000 1.475 206 I HN 0.587 nan 8.210 nan 0.000 0.533 207 S N 3.272 119.103 115.700 0.218 0.000 2.596 207 S HA 0.071 4.545 4.470 0.006 0.000 0.260 207 S C 1.515 176.241 174.600 0.211 0.000 1.336 207 S CA -0.197 58.123 58.200 0.199 0.000 0.993 207 S CB 0.748 64.026 63.200 0.130 0.000 0.923 207 S HN 0.682 nan 8.310 nan 0.000 0.567 208 S N 0.404 116.124 115.700 0.034 0.000 2.440 208 S HA -0.193 4.281 4.470 0.006 0.000 0.238 208 S C 1.226 175.611 174.600 -0.357 0.000 1.010 208 S CA 1.176 59.184 58.200 -0.320 0.000 0.972 208 S CB -0.775 62.310 63.200 -0.192 0.000 0.774 208 S HN 0.883 nan 8.310 nan 0.000 0.501 209 D N 0.997 121.332 120.400 -0.108 0.000 2.349 209 D HA -0.017 4.626 4.640 0.006 0.000 0.224 209 D C 1.385 177.692 176.300 0.012 0.000 1.029 209 D CA 0.295 54.264 54.000 -0.053 0.000 0.879 209 D CB -0.324 40.485 40.800 0.016 0.000 0.906 209 D HN 0.514 nan 8.370 nan 0.000 0.528 210 M N -0.266 119.379 119.600 0.075 0.000 2.383 210 M HA 0.184 4.667 4.480 0.006 0.000 0.247 210 M C -0.702 175.787 176.300 0.314 0.000 1.117 210 M CA -0.234 55.186 55.300 0.201 0.000 0.995 210 M CB 0.054 32.800 32.600 0.244 0.000 1.480 210 M HN 0.041 nan 8.290 nan 0.000 0.485 211 Y N -3.800 116.551 120.300 0.085 0.000 2.677 211 Y HA 0.616 5.169 4.550 0.006 0.000 0.334 211 Y C -1.101 174.844 175.900 0.075 0.000 1.196 211 Y CA -1.422 56.737 58.100 0.099 0.000 1.059 211 Y CB 0.614 39.132 38.460 0.097 0.000 1.315 211 Y HN -0.251 nan 8.280 nan 0.000 0.455 212 T N 1.816 116.486 114.554 0.193 0.000 2.888 212 T HA 0.751 5.105 4.350 0.006 0.000 0.284 212 T C -0.153 174.572 174.700 0.042 0.000 1.017 212 T CA -0.298 61.801 62.100 -0.000 0.000 1.022 212 T CB 1.447 70.239 68.868 -0.126 0.000 1.013 212 T HN 0.951 nan 8.240 nan 0.000 0.465 213 A N 2.598 125.394 122.820 -0.041 0.000 2.488 213 A HA 0.362 4.686 4.320 0.006 0.000 0.249 213 A C 1.515 179.073 177.584 -0.045 0.000 1.083 213 A CA -0.354 51.687 52.037 0.007 0.000 0.768 213 A CB -0.297 18.695 19.000 -0.014 0.000 1.017 213 A HN 1.002 nan 8.150 nan 0.000 0.496 214 L N 1.775 123.010 121.223 0.020 0.000 2.129 214 L HA -0.218 4.126 4.340 0.006 0.000 0.212 214 L C 2.163 179.116 176.870 0.138 0.000 1.087 214 L CA 1.637 56.488 54.840 0.019 0.000 0.757 214 L CB -0.478 41.668 42.059 0.145 0.000 0.896 214 L HN 0.977 nan 8.230 nan 0.000 0.434 215 N N -0.581 118.185 118.700 0.109 0.000 2.521 215 N HA -0.117 4.627 4.740 0.006 0.000 0.188 215 N C 0.962 176.479 175.510 0.012 0.000 1.146 215 N CA 0.609 53.721 53.050 0.104 0.000 0.893 215 N CB 0.067 38.595 38.487 0.068 0.000 0.975 215 N HN 0.271 nan 8.380 nan 0.000 0.451 216 K N -0.581 119.779 120.400 -0.067 0.000 2.438 216 K HA 0.335 4.658 4.320 0.006 0.000 0.206 216 K C 1.270 177.704 176.600 -0.276 0.000 1.081 216 K CA 0.294 56.495 56.287 -0.143 0.000 1.053 216 K CB 0.668 33.086 32.500 -0.136 0.000 0.908 216 K HN 0.157 nan 8.250 nan 0.000 0.556 217 A N 1.558 124.177 122.820 -0.335 0.000 1.948 217 A HA -0.241 4.083 4.320 0.006 0.000 0.220 217 A C 2.142 179.463 177.584 -0.438 0.000 1.177 217 A CA 1.666 53.327 52.037 -0.627 0.000 0.636 217 A CB -0.369 18.376 19.000 -0.425 0.000 0.815 217 A HN 0.389 nan 8.150 nan 0.000 0.449 218 Q N -0.962 118.558 119.800 -0.467 0.000 2.437 218 Q HA 0.055 4.399 4.340 0.006 0.000 0.210 218 Q C 1.738 177.537 176.000 -0.336 0.000 0.972 218 Q CA 0.879 56.257 55.803 -0.708 0.000 0.903 218 Q CB -0.231 28.006 28.738 -0.835 0.000 0.967 218 Q HN 0.643 nan 8.270 nan 0.000 0.486 219 A N -0.240 122.432 122.820 -0.246 0.000 2.218 219 A HA 0.052 4.376 4.320 0.006 0.000 0.209 219 A C 0.512 178.030 177.584 -0.109 0.000 1.168 219 A CA -0.082 51.865 52.037 -0.151 0.000 0.804 219 A CB 0.231 19.154 19.000 -0.128 0.000 0.834 219 A HN 0.240 nan 8.150 nan 0.000 0.482 220 Q N 0.309 120.031 119.800 -0.129 0.000 2.314 220 Q HA 0.152 4.496 4.340 0.006 0.000 0.258 220 Q C 0.444 176.479 176.000 0.059 0.000 0.954 220 Q CA 0.136 55.923 55.803 -0.026 0.000 0.890 220 Q CB 1.279 30.020 28.738 0.006 0.000 1.210 220 Q HN 0.440 nan 8.270 nan 0.000 0.410 221 K N 1.013 121.454 120.400 0.069 0.000 2.025 221 K HA -0.087 4.237 4.320 0.006 0.000 0.207 221 K C 1.082 177.750 176.600 0.113 0.000 1.049 221 K CA 1.380 57.712 56.287 0.075 0.000 0.933 221 K CB 0.203 32.739 32.500 0.059 0.000 0.714 221 K HN 0.737 nan 8.250 nan 0.000 0.438 222 G N 0.344 109.231 108.800 0.145 0.000 3.356 222 G HA2 0.053 4.016 3.960 0.006 0.000 0.178 222 G HA3 0.053 4.016 3.960 0.006 0.000 0.178 222 G C -1.124 173.902 174.900 0.210 0.000 1.130 222 G CA -0.300 44.890 45.100 0.151 0.000 0.800 222 G HN 0.295 nan 8.290 nan 0.000 0.669 223 D N -0.220 120.260 120.400 0.133 0.000 2.354 223 D HA 0.520 5.163 4.640 0.006 0.000 0.247 223 D C -0.552 175.816 176.300 0.114 0.000 1.138 223 D CA -0.152 53.859 54.000 0.019 0.000 0.958 223 D CB 1.586 42.375 40.800 -0.020 0.000 1.144 223 D HN 0.342 nan 8.370 nan 0.000 0.458 224 F N -2.137 117.845 119.950 0.054 0.000 2.789 224 F HA 0.521 5.051 4.527 0.006 0.000 0.319 224 F C -1.309 174.523 175.800 0.053 0.000 1.168 224 F CA -1.194 56.836 58.000 0.050 0.000 0.934 224 F CB 0.896 39.917 39.000 0.035 0.000 1.375 224 F HN 0.028 nan 8.300 nan 0.000 0.480 225 D N 0.550 121.128 120.400 0.297 0.000 2.326 225 D HA 0.727 5.370 4.640 0.006 0.000 0.248 225 D C -0.945 175.556 176.300 0.334 0.000 1.001 225 D CA -0.338 53.785 54.000 0.205 0.000 0.961 225 D CB 2.470 43.387 40.800 0.195 0.000 1.183 225 D HN 0.468 nan 8.370 nan 0.000 0.502 226 V N 0.352 120.380 119.914 0.189 0.000 2.971 226 V HA 0.454 4.578 4.120 0.006 0.000 0.309 226 V C -0.652 175.438 176.094 -0.007 0.000 1.130 226 V CA -0.807 61.587 62.300 0.157 0.000 0.964 226 V CB 2.597 34.479 31.823 0.098 0.000 1.029 226 V HN 0.292 nan 8.190 nan 0.000 0.427 227 V N 2.838 122.676 119.914 -0.127 0.000 2.398 227 V HA 0.884 5.007 4.120 0.006 0.000 0.282 227 V C 0.012 176.019 176.094 -0.145 0.000 1.014 227 V CA 0.052 62.189 62.300 -0.271 0.000 0.838 227 V CB 1.188 32.519 31.823 -0.820 0.000 1.018 227 V HN 1.135 nan 8.190 nan 0.000 0.432 228 A N 4.483 127.262 122.820 -0.068 0.000 2.564 228 A HA 0.868 5.192 4.320 0.006 0.000 0.288 228 A C -0.923 176.636 177.584 -0.041 0.000 1.164 228 A CA -0.869 51.143 52.037 -0.043 0.000 0.712 228 A CB 1.955 20.949 19.000 -0.010 0.000 1.303 228 A HN 0.603 nan 8.150 nan 0.000 0.418 229 K N 0.741 121.117 120.400 -0.039 0.000 2.130 229 K HA 0.596 4.920 4.320 0.006 0.000 0.268 229 K C -1.102 175.477 176.600 -0.036 0.000 0.983 229 K CA -0.436 55.828 56.287 -0.040 0.000 0.893 229 K CB 0.617 33.091 32.500 -0.043 0.000 1.066 229 K HN 0.573 nan 8.250 nan 0.000 0.450 230 I N 6.227 126.775 120.570 -0.037 0.000 2.347 230 I HA -0.038 4.135 4.170 0.006 0.000 0.294 230 I C 0.670 176.772 176.117 -0.026 0.000 1.090 230 I CA -0.328 60.950 61.300 -0.037 0.000 1.314 230 I CB 0.633 38.606 38.000 -0.045 0.000 1.423 230 I HN 0.656 nan 8.210 nan 0.000 0.503 231 L N 5.109 126.317 121.223 -0.025 0.000 2.270 231 L HA 0.136 4.480 4.340 0.006 0.000 0.210 231 L C 0.677 177.558 176.870 0.018 0.000 1.104 231 L CA 1.209 56.043 54.840 -0.010 0.000 0.804 231 L CB -0.421 41.627 42.059 -0.018 0.000 0.937 231 L HN 0.637 nan 8.230 nan 0.000 0.450 232 Q N -1.261 118.552 119.800 0.021 0.000 2.386 232 Q HA 0.418 4.762 4.340 0.006 0.000 0.274 232 Q C -1.939 174.095 176.000 0.058 0.000 1.011 232 Q CA -0.361 55.472 55.803 0.050 0.000 0.867 232 Q CB 2.253 31.041 28.738 0.083 0.000 1.409 232 Q HN -0.220 nan 8.270 nan 0.000 0.395 233 V N 3.501 123.448 119.914 0.054 0.000 2.305 233 V HA 0.264 4.388 4.120 0.006 0.000 0.275 233 V C -0.970 175.164 176.094 0.067 0.000 1.020 233 V CA -0.563 61.766 62.300 0.049 0.000 0.811 233 V CB 0.850 32.681 31.823 0.012 0.000 1.031 233 V HN 0.711 nan 8.190 nan 0.000 0.439 234 H N 3.245 122.295 119.070 -0.034 0.000 2.556 234 H HA 0.358 4.918 4.556 0.006 0.000 0.310 234 H C 0.160 175.421 175.328 -0.112 0.000 1.057 234 H CA -0.387 55.595 56.048 -0.110 0.000 1.264 234 H CB 1.055 30.734 29.762 -0.139 0.000 1.404 234 H HN 0.690 nan 8.280 nan 0.000 0.462 235 E N 5.333 125.210 120.200 -0.539 0.000 2.081 235 E HA -0.015 4.339 4.350 0.006 0.000 0.270 235 E C 0.431 176.635 176.600 -0.659 0.000 1.180 235 E CA -0.244 55.894 56.400 -0.436 0.000 0.926 235 E CB 0.300 29.838 29.700 -0.269 0.000 1.035 235 E HN 0.688 nan 8.360 nan 0.000 0.418 236 L N 4.828 125.794 121.223 -0.428 0.000 2.156 236 L HA 0.004 4.348 4.340 0.006 0.000 0.208 236 L C -0.065 176.720 176.870 -0.142 0.000 1.095 236 L CA 1.948 56.620 54.840 -0.279 0.000 0.770 236 L CB -0.082 41.929 42.059 -0.081 0.000 0.914 236 L HN 0.772 nan 8.230 nan 0.000 0.439 237 D N -4.902 115.429 120.400 -0.116 0.000 2.865 237 D HA -0.003 4.641 4.640 0.006 0.000 0.343 237 D C 0.579 176.785 176.300 -0.155 0.000 1.372 237 D CA -0.110 53.839 54.000 -0.086 0.000 0.862 237 D CB -0.046 40.747 40.800 -0.011 0.000 1.425 237 D HN -0.068 nan 8.370 nan 0.000 0.501 238 E N -1.352 118.671 120.200 -0.295 0.000 2.171 238 E HA -0.241 4.113 4.350 0.006 0.000 0.197 238 E C 0.277 176.569 176.600 -0.513 0.000 0.997 238 E CA 1.615 57.701 56.400 -0.523 0.000 0.810 238 E CB -0.091 29.077 29.700 -0.886 0.000 0.738 238 E HN 0.556 nan 8.360 nan 0.000 0.467 239 Y N -1.337 118.947 120.300 -0.026 0.000 2.626 239 Y HA 0.375 4.928 4.550 0.006 0.000 0.248 239 Y C -0.244 175.636 175.900 -0.033 0.000 1.147 239 Y CA -0.598 57.484 58.100 -0.030 0.000 1.219 239 Y CB 0.408 38.849 38.460 -0.033 0.000 1.279 239 Y HN -0.202 nan 8.280 nan 0.000 0.541 240 T N 1.029 115.648 114.554 0.110 0.000 2.861 240 T HA 0.408 4.762 4.350 0.006 0.000 0.287 240 T C -0.738 173.965 174.700 0.005 0.000 1.003 240 T CA -0.828 61.312 62.100 0.066 0.000 0.977 240 T CB 1.885 70.799 68.868 0.076 0.000 0.996 240 T HN -0.037 nan 8.240 nan 0.000 0.448 241 N N 1.904 120.618 118.700 0.024 0.000 2.417 241 N HA 0.316 5.060 4.740 0.006 0.000 0.300 241 N C -0.731 174.803 175.510 0.040 0.000 1.102 241 N CA -0.608 52.444 53.050 0.003 0.000 0.886 241 N CB 2.027 40.530 38.487 0.026 0.000 1.203 241 N HN 0.693 nan 8.380 nan 0.000 0.496 242 E N 2.302 122.532 120.200 0.049 0.000 2.114 242 E HA 0.224 4.578 4.350 0.006 0.000 0.266 242 E C -0.978 175.720 176.600 0.164 0.000 0.896 242 E CA -0.662 55.813 56.400 0.126 0.000 0.750 242 E CB 0.668 30.466 29.700 0.163 0.000 1.121 242 E HN 0.258 nan 8.360 nan 0.000 0.413 243 L N 4.330 125.638 121.223 0.141 0.000 2.305 243 L HA 0.279 4.623 4.340 0.006 0.000 0.281 243 L C 0.297 177.235 176.870 0.112 0.000 1.085 243 L CA 0.238 55.137 54.840 0.098 0.000 0.813 243 L CB 0.935 43.014 42.059 0.032 0.000 1.157 243 L HN 0.402 nan 8.230 nan 0.000 0.436 244 K N 4.607 125.028 120.400 0.035 0.000 2.281 244 K HA 0.561 4.885 4.320 0.006 0.000 0.272 244 K C -1.217 175.294 176.600 -0.149 0.000 1.048 244 K CA -0.408 55.764 56.287 -0.192 0.000 0.898 244 K CB 0.430 32.865 32.500 -0.107 0.000 1.128 244 K HN 0.512 nan 8.250 nan 0.000 0.460 245 L N 3.328 124.458 121.223 -0.155 0.000 2.334 245 L HA 0.580 4.924 4.340 0.006 0.000 0.272 245 L C -0.418 176.429 176.870 -0.037 0.000 1.020 245 L CA -0.907 53.899 54.840 -0.057 0.000 0.812 245 L CB 1.639 43.699 42.059 0.002 0.000 1.264 245 L HN 0.538 nan 8.230 nan 0.000 0.439 246 K N 1.432 121.824 120.400 -0.012 0.000 2.565 246 K HA 0.280 4.604 4.320 0.006 0.000 0.251 246 K C -1.814 174.794 176.600 0.013 0.000 0.956 246 K CA -0.581 55.711 56.287 0.008 0.000 0.809 246 K CB 1.783 34.271 32.500 -0.020 0.000 1.267 246 K HN 0.734 nan 8.250 nan 0.000 0.438 247 D N 2.593 123.016 120.400 0.039 0.000 2.627 247 D HA 0.278 4.922 4.640 0.006 0.000 0.259 247 D C 0.864 177.183 176.300 0.032 0.000 1.164 247 D CA -0.314 53.705 54.000 0.031 0.000 1.087 247 D CB 0.534 41.370 40.800 0.059 0.000 1.217 247 D HN 0.400 nan 8.370 nan 0.000 0.630 248 A N -0.329 122.517 122.820 0.043 0.000 2.070 248 A HA -0.112 4.212 4.320 0.006 0.000 0.220 248 A C 1.974 179.581 177.584 0.039 0.000 1.159 248 A CA 2.155 54.215 52.037 0.039 0.000 0.656 248 A CB -1.017 18.018 19.000 0.058 0.000 0.800 248 A HN 0.590 nan 8.150 nan 0.000 0.453 249 S N -1.808 113.924 115.700 0.053 0.000 2.561 249 S HA 0.323 4.796 4.470 0.006 0.000 0.225 249 S C 1.526 176.150 174.600 0.040 0.000 0.977 249 S CA 1.164 59.392 58.200 0.045 0.000 0.926 249 S CB -0.437 62.796 63.200 0.055 0.000 0.769 249 S HN 1.899 nan 8.310 nan 0.000 0.533 250 G N 0.141 108.964 108.800 0.037 0.000 2.179 250 G HA2 -0.239 3.725 3.960 0.006 0.000 0.260 250 G HA3 -0.239 3.725 3.960 0.006 0.000 0.260 250 G C -0.030 174.894 174.900 0.039 0.000 0.977 250 G CA 0.224 45.340 45.100 0.027 0.000 0.641 250 G HN 0.558 nan 8.290 nan 0.000 0.533 251 Q N 0.290 120.135 119.800 0.075 0.000 2.288 251 Q HA 0.538 4.882 4.340 0.006 0.000 0.254 251 Q C 0.247 176.318 176.000 0.119 0.000 0.932 251 Q CA -0.159 55.709 55.803 0.108 0.000 0.902 251 Q CB 1.667 30.527 28.738 0.203 0.000 1.203 251 Q HN 0.235 nan 8.270 nan 0.000 0.415 252 V N 4.560 124.494 119.914 0.034 0.000 2.481 252 V HA 0.481 4.605 4.120 0.006 0.000 0.286 252 V C -0.468 175.566 176.094 -0.100 0.000 1.042 252 V CA -0.235 62.041 62.300 -0.041 0.000 0.928 252 V CB 0.882 32.630 31.823 -0.126 0.000 0.986 252 V HN 0.597 nan 8.190 nan 0.000 0.462 253 F N 2.738 122.575 119.950 -0.188 0.000 2.599 253 F HA 0.647 5.178 4.527 0.007 0.000 0.311 253 F C -0.697 174.920 175.800 -0.306 0.000 1.076 253 F CA -0.705 57.216 58.000 -0.132 0.000 0.937 253 F CB 2.108 41.112 39.000 0.006 0.000 1.282 253 F HN 0.321 nan 8.300 nan 0.000 0.460 254 Y N 0.281 120.703 120.300 0.202 0.000 2.446 254 Y HA 0.654 5.208 4.550 0.006 0.000 0.338 254 Y C 0.151 176.136 175.900 0.142 0.000 1.055 254 Y CA -0.708 57.466 58.100 0.123 0.000 1.101 254 Y CB 2.401 40.892 38.460 0.051 0.000 1.221 254 Y HN 0.466 nan 8.280 nan 0.000 0.460 255 T N 2.986 117.689 114.554 0.249 0.000 2.932 255 T HA 0.495 4.849 4.350 0.006 0.000 0.318 255 T C -1.576 173.197 174.700 0.122 0.000 1.265 255 T CA -0.709 61.481 62.100 0.151 0.000 1.036 255 T CB 0.659 69.577 68.868 0.083 0.000 1.209 255 T HN 0.504 nan 8.240 nan 0.000 0.484 256 L N 3.304 124.584 121.223 0.094 0.000 2.305 256 L HA 0.626 4.969 4.340 0.006 0.000 0.281 256 L C 0.307 177.240 176.870 0.105 0.000 1.085 256 L CA -0.563 54.329 54.840 0.086 0.000 0.813 256 L CB 1.543 43.639 42.059 0.063 0.000 1.157 256 L HN 0.581 nan 8.230 nan 0.000 0.436 257 S N 4.823 120.600 115.700 0.128 0.000 2.756 257 S HA 0.487 4.961 4.470 0.006 0.000 0.303 257 S C -0.497 174.205 174.600 0.170 0.000 1.135 257 S CA -0.745 57.598 58.200 0.238 0.000 1.066 257 S CB 0.590 63.933 63.200 0.239 0.000 1.008 257 S HN 0.475 nan 8.310 nan 0.000 0.482 258 L N 5.594 126.869 121.223 0.086 0.000 2.490 258 L HA 0.170 4.514 4.340 0.006 0.000 0.274 258 L C 1.661 178.539 176.870 0.012 0.000 1.201 258 L CA -0.156 54.683 54.840 -0.001 0.000 0.869 258 L CB 0.397 42.383 42.059 -0.122 0.000 1.123 258 L HN 0.762 nan 8.230 nan 0.000 0.484 259 K N 2.079 122.503 120.400 0.040 0.000 2.026 259 K HA -0.203 4.121 4.320 0.006 0.000 0.208 259 K C 1.739 178.359 176.600 0.034 0.000 1.048 259 K CA 1.093 57.408 56.287 0.047 0.000 0.929 259 K CB -0.149 32.373 32.500 0.037 0.000 0.713 259 K HN 0.441 nan 8.250 nan 0.000 0.439 260 L N 1.877 123.106 121.223 0.010 0.000 2.083 260 L HA -0.147 4.197 4.340 0.006 0.000 0.209 260 L C 2.186 179.046 176.870 -0.017 0.000 1.083 260 L CA 1.782 56.629 54.840 0.010 0.000 0.752 260 L CB -0.249 41.814 42.059 0.007 0.000 0.899 260 L HN 0.034 nan 8.230 nan 0.000 0.433 261 K N -1.194 119.097 120.400 -0.182 0.000 2.076 261 K HA -0.038 4.286 4.320 0.006 0.000 0.204 261 K C 0.047 176.436 176.600 -0.352 0.000 1.051 261 K CA 0.917 56.943 56.287 -0.437 0.000 0.949 261 K CB 0.002 31.882 32.500 -1.033 0.000 0.726 261 K HN 0.302 nan 8.250 nan 0.000 0.443 262 F N 1.523 121.559 119.950 0.144 0.000 2.449 262 F HA 0.292 4.822 4.527 0.006 0.000 0.329 262 F C -1.927 173.971 175.800 0.164 0.000 1.245 262 F CA -1.907 56.227 58.000 0.223 0.000 1.193 262 F CB 1.633 40.714 39.000 0.135 0.000 1.425 262 F HN 0.016 nan 8.300 nan 0.000 0.544 263 P HA -0.135 nan 4.420 nan 0.000 0.245 263 P C 0.777 178.164 177.300 0.144 0.000 1.212 263 P CA 1.094 64.282 63.100 0.147 0.000 0.774 263 P CB -0.150 31.601 31.700 0.085 0.000 0.999 264 H N -0.671 118.344 119.070 -0.090 0.000 2.551 264 H HA 0.142 4.701 4.556 0.006 0.000 0.271 264 H C 0.501 175.799 175.328 -0.050 0.000 0.984 264 H CA -0.474 55.513 56.048 -0.102 0.000 1.164 264 H CB -1.470 28.172 29.762 -0.201 0.000 1.437 264 H HN -0.101 nan 8.280 nan 0.000 0.550 265 V N 0.842 120.593 119.914 -0.271 0.000 2.599 265 V HA 0.339 4.462 4.120 0.006 0.000 0.300 265 V C 0.138 176.167 176.094 -0.108 0.000 1.034 265 V CA -0.501 61.652 62.300 -0.245 0.000 1.115 265 V CB 0.574 32.310 31.823 -0.145 0.000 0.934 265 V HN 0.188 nan 8.190 nan 0.000 0.485 266 R N 2.547 122.991 120.500 -0.094 0.000 2.621 266 R HA 0.467 4.810 4.340 0.006 0.000 0.284 266 R C -0.278 176.002 176.300 -0.035 0.000 0.998 266 R CA -0.609 55.464 56.100 -0.045 0.000 0.895 266 R CB 1.935 32.217 30.300 -0.029 0.000 1.195 266 R HN 0.853 nan 8.270 nan 0.000 0.450 267 T N 0.712 115.255 114.554 -0.018 0.000 2.946 267 T HA 0.220 4.574 4.350 0.006 0.000 0.311 267 T C 1.310 176.003 174.700 -0.013 0.000 1.063 267 T CA 1.532 63.626 62.100 -0.010 0.000 1.139 267 T CB 0.467 69.337 68.868 0.003 0.000 0.994 267 T HN 0.816 nan 8.240 nan 0.000 0.547 268 G N 1.986 110.776 108.800 -0.016 0.000 2.205 268 G HA2 -0.209 3.755 3.960 0.006 0.000 0.261 268 G HA3 -0.209 3.755 3.960 0.006 0.000 0.261 268 G C 0.042 174.928 174.900 -0.023 0.000 0.980 268 G CA -0.141 44.948 45.100 -0.019 0.000 0.632 268 G HN 0.646 nan 8.290 nan 0.000 0.533 269 E N -0.103 120.083 120.200 -0.023 0.000 2.283 269 E HA 0.576 4.930 4.350 0.006 0.000 0.271 269 E C 0.128 176.719 176.600 -0.015 0.000 1.031 269 E CA -0.601 55.789 56.400 -0.016 0.000 0.868 269 E CB 2.087 31.778 29.700 -0.015 0.000 1.094 269 E HN 0.140 nan 8.360 nan 0.000 0.401 270 V N 2.494 122.411 119.914 0.005 0.000 2.427 270 V HA 0.336 4.460 4.120 0.006 0.000 0.286 270 V C 0.214 176.392 176.094 0.139 0.000 1.034 270 V CA -0.553 61.754 62.300 0.011 0.000 0.893 270 V CB 1.434 33.208 31.823 -0.083 0.000 0.982 270 V HN 0.495 nan 8.190 nan 0.000 0.452 271 V N 3.154 123.139 119.914 0.118 0.000 3.102 271 V HA 0.742 4.865 4.120 0.006 0.000 0.312 271 V C -0.588 175.606 176.094 0.166 0.000 1.135 271 V CA -1.174 61.220 62.300 0.156 0.000 1.022 271 V CB 2.085 33.885 31.823 -0.038 0.000 1.056 271 V HN 0.877 nan 8.190 nan 0.000 0.436 272 R N 2.052 122.607 120.500 0.091 0.000 2.387 272 R HA 0.713 5.057 4.340 0.006 0.000 0.314 272 R C -1.456 174.813 176.300 -0.051 0.000 0.958 272 R CA -0.734 55.383 56.100 0.029 0.000 0.846 272 R CB 1.447 31.745 30.300 -0.002 0.000 1.147 272 R HN 0.889 nan 8.270 nan 0.000 0.447 273 I N 4.440 124.980 120.570 -0.049 0.000 2.339 273 I HA 0.285 4.459 4.170 0.006 0.000 0.290 273 I C -0.065 176.027 176.117 -0.042 0.000 0.994 273 I CA -0.953 60.297 61.300 -0.084 0.000 1.191 273 I CB 1.510 39.444 38.000 -0.109 0.000 1.343 273 I HN 0.452 nan 8.210 nan 0.000 0.458 274 R N 5.706 126.189 120.500 -0.028 0.000 2.202 274 R HA 0.375 4.718 4.340 0.006 0.000 0.334 274 R C -0.270 176.030 176.300 -0.001 0.000 1.036 274 R CA 0.030 56.137 56.100 0.013 0.000 0.878 274 R CB 0.464 30.795 30.300 0.052 0.000 1.067 274 R HN 0.678 nan 8.270 nan 0.000 0.457 275 S N 2.244 117.926 115.700 -0.030 0.000 3.576 275 S HA 0.030 4.504 4.470 0.006 0.000 0.658 275 S C -1.218 173.263 174.600 -0.199 0.000 0.560 275 S CA 0.351 58.510 58.200 -0.067 0.000 1.438 275 S CB -1.296 61.958 63.200 0.090 0.000 0.937 275 S HN 1.125 nan 8.310 nan 0.000 0.998 276 A N 4.142 126.707 122.820 -0.426 0.000 2.539 276 A HA 0.962 5.286 4.320 0.006 0.000 0.296 276 A C -0.029 177.075 177.584 -0.800 0.000 1.073 276 A CA 0.035 51.757 52.037 -0.526 0.000 0.700 276 A CB 1.842 20.533 19.000 -0.515 0.000 1.296 276 A HN 1.707 nan 8.150 nan 0.000 0.405 277 T N -1.532 112.782 114.554 -0.400 0.000 2.887 277 T HA 0.575 4.929 4.350 0.006 0.000 0.288 277 T C -0.730 174.046 174.700 0.128 0.000 1.021 277 T CA -0.449 61.569 62.100 -0.138 0.000 1.000 277 T CB 1.173 70.041 68.868 -0.000 0.000 1.034 277 T HN 0.747 nan 8.240 nan 0.000 0.467 278 Y N 2.015 122.485 120.300 0.284 0.000 2.402 278 Y HA 0.328 4.881 4.550 0.006 0.000 0.333 278 Y C 0.209 176.237 175.900 0.213 0.000 1.076 278 Y CA -0.429 57.856 58.100 0.308 0.000 1.299 278 Y CB 0.588 39.237 38.460 0.315 0.000 1.197 278 Y HN 0.758 nan 8.280 nan 0.000 0.517 279 D N 5.490 125.737 120.400 -0.255 0.000 2.352 279 D HA 0.043 4.686 4.640 0.006 0.000 0.245 279 D C 0.409 176.596 176.300 -0.190 0.000 1.224 279 D CA 0.246 54.156 54.000 -0.149 0.000 0.879 279 D CB 0.716 41.454 40.800 -0.103 0.000 1.057 279 D HN 0.794 nan 8.370 nan 0.000 0.491 280 E N 1.161 121.411 120.200 0.083 0.000 2.358 280 E HA -0.091 4.263 4.350 0.006 0.000 0.195 280 E C 1.493 178.149 176.600 0.092 0.000 1.010 280 E CA 0.772 57.282 56.400 0.183 0.000 0.856 280 E CB 0.278 30.109 29.700 0.218 0.000 0.795 280 E HN 0.591 nan 8.360 nan 0.000 0.504 281 T N -2.243 112.336 114.554 0.041 0.000 3.100 281 T HA 0.093 4.446 4.350 0.006 0.000 0.253 281 T C 0.906 175.612 174.700 0.009 0.000 1.118 281 T CA -0.203 61.915 62.100 0.029 0.000 1.058 281 T CB 0.318 69.200 68.868 0.023 0.000 0.953 281 T HN -0.218 nan 8.240 nan 0.000 0.515 282 S N 1.377 117.067 115.700 -0.017 0.000 2.410 282 S HA 0.412 4.886 4.470 0.006 0.000 0.304 282 S C 0.985 175.577 174.600 -0.014 0.000 1.095 282 S CA -0.548 57.636 58.200 -0.027 0.000 1.089 282 S CB 1.361 64.529 63.200 -0.054 0.000 0.968 282 S HN 0.504 nan 8.310 nan 0.000 0.480 283 T N 2.476 117.030 114.554 -0.001 0.000 3.034 283 T HA 0.022 4.376 4.350 0.006 0.000 0.248 283 T C 1.468 176.167 174.700 -0.000 0.000 1.040 283 T CA 0.411 62.518 62.100 0.011 0.000 1.107 283 T CB 0.007 68.885 68.868 0.017 0.000 0.932 283 T HN 0.377 nan 8.240 nan 0.000 0.474 284 Q N 1.361 121.154 119.800 -0.011 0.000 2.230 284 Q HA 0.094 4.438 4.340 0.006 0.000 0.202 284 Q C 0.585 176.568 176.000 -0.029 0.000 0.963 284 Q CA 0.942 56.734 55.803 -0.019 0.000 0.866 284 Q CB 0.006 28.730 28.738 -0.023 0.000 0.931 284 Q HN 0.746 nan 8.270 nan 0.000 0.452 285 K N -1.419 118.960 120.400 -0.036 0.000 2.587 285 K HA 0.353 4.677 4.320 0.006 0.000 0.276 285 K C -0.961 175.604 176.600 -0.059 0.000 0.956 285 K CA -0.914 55.357 56.287 -0.026 0.000 0.857 285 K CB 1.302 33.778 32.500 -0.039 0.000 1.431 285 K HN -0.400 nan 8.250 nan 0.000 0.420 286 K N 1.709 122.020 120.400 -0.147 0.000 2.383 286 K HA 0.251 4.574 4.320 0.006 0.000 0.286 286 K C -0.558 175.949 176.600 -0.154 0.000 1.051 286 K CA -0.409 55.614 56.287 -0.439 0.000 0.974 286 K CB 1.096 32.851 32.500 -1.243 0.000 0.968 286 K HN 0.451 nan 8.250 nan 0.000 0.475 287 V N 5.026 124.955 119.914 0.025 0.000 2.656 287 V HA 0.403 4.527 4.120 0.006 0.000 0.307 287 V C 0.011 176.270 176.094 0.275 0.000 1.051 287 V CA -0.957 61.470 62.300 0.211 0.000 0.893 287 V CB 2.011 33.877 31.823 0.071 0.000 0.999 287 V HN 0.557 nan 8.190 nan 0.000 0.426 288 L N 5.029 126.417 121.223 0.275 0.000 2.309 288 L HA 0.605 4.948 4.340 0.006 0.000 0.282 288 L C -0.613 176.279 176.870 0.036 0.000 1.036 288 L CA -0.471 54.431 54.840 0.104 0.000 0.806 288 L CB 1.800 43.872 42.059 0.021 0.000 1.220 288 L HN 0.474 nan 8.230 nan 0.000 0.429 289 I N 3.980 124.541 120.570 -0.016 0.000 2.377 289 I HA 0.374 4.548 4.170 0.006 0.000 0.293 289 I C -0.327 175.741 176.117 -0.082 0.000 0.987 289 I CA -0.385 60.896 61.300 -0.031 0.000 1.185 289 I CB 1.503 39.490 38.000 -0.021 0.000 1.341 289 I HN 0.362 nan 8.210 nan 0.000 0.455 290 L N 4.751 125.933 121.223 -0.069 0.000 2.322 290 L HA 0.585 4.928 4.340 0.006 0.000 0.269 290 L C -0.035 176.749 176.870 -0.144 0.000 1.012 290 L CA -0.515 54.263 54.840 -0.104 0.000 0.815 290 L CB 1.907 43.946 42.059 -0.034 0.000 1.295 290 L HN 0.535 nan 8.230 nan 0.000 0.438 291 S N -2.228 113.305 115.700 -0.278 0.000 2.739 291 S HA 0.231 4.705 4.470 0.006 0.000 0.306 291 S C 0.739 175.130 174.600 -0.349 0.000 1.115 291 S CA -0.584 57.373 58.200 -0.405 0.000 0.985 291 S CB 1.300 63.910 63.200 -0.983 0.000 1.133 291 S HN 0.824 nan 8.310 nan 0.000 0.541 292 H N -0.129 118.721 119.070 -0.368 0.000 2.489 292 H HA -0.135 4.425 4.556 0.007 0.000 0.295 292 H C 1.341 176.654 175.328 -0.026 0.000 1.082 292 H CA 1.932 57.879 56.048 -0.170 0.000 1.295 292 H CB -0.533 29.217 29.762 -0.020 0.000 1.380 292 H HN 0.756 nan 8.280 nan 0.000 0.548 293 Y N -0.071 120.011 120.300 -0.364 0.000 2.482 293 Y HA 0.429 4.983 4.550 0.006 0.000 0.270 293 Y C 0.478 176.389 175.900 0.019 0.000 1.152 293 Y CA -0.846 57.145 58.100 -0.181 0.000 1.292 293 Y CB -0.307 37.767 38.460 -0.643 0.000 1.070 293 Y HN 0.008 nan 8.280 nan 0.000 0.528 294 S N 1.932 117.563 115.700 -0.115 0.000 2.584 294 S HA 0.159 4.633 4.470 0.006 0.000 0.270 294 S C -0.262 174.479 174.600 0.234 0.000 1.346 294 S CA -0.380 57.842 58.200 0.036 0.000 1.018 294 S CB 0.457 63.614 63.200 -0.072 0.000 0.899 294 S HN 0.547 nan 8.310 nan 0.000 0.542 295 N N 0.224 119.037 118.700 0.188 0.000 2.277 295 N HA 0.482 5.225 4.740 0.006 0.000 0.286 295 N C -1.755 173.699 175.510 -0.092 0.000 1.140 295 N CA -0.544 52.659 53.050 0.256 0.000 0.799 295 N CB 1.051 39.748 38.487 0.349 0.000 1.596 295 N HN 0.503 nan 8.380 nan 0.000 0.473 296 I N 3.008 123.384 120.570 -0.323 0.000 2.410 296 I HA 0.460 4.634 4.170 0.006 0.000 0.286 296 I C -0.566 175.542 176.117 -0.015 0.000 1.009 296 I CA -0.561 60.501 61.300 -0.397 0.000 1.111 296 I CB 1.233 38.688 38.000 -0.909 0.000 1.262 296 I HN 0.369 nan 8.210 nan 0.000 0.443 297 I N 5.235 125.790 120.570 -0.025 0.000 2.509 297 I HA 0.366 4.540 4.170 0.006 0.000 0.293 297 I C 0.533 176.589 176.117 -0.102 0.000 1.020 297 I CA -0.394 60.913 61.300 0.013 0.000 1.088 297 I CB 2.434 40.381 38.000 -0.090 0.000 1.267 297 I HN 0.563 nan 8.210 nan 0.000 0.430 298 T N 1.247 115.789 114.554 -0.019 0.000 2.884 298 T HA 0.635 4.989 4.350 0.006 0.000 0.277 298 T C -0.478 174.121 174.700 -0.169 0.000 0.976 298 T CA -0.481 61.627 62.100 0.013 0.000 0.956 298 T CB 0.993 69.927 68.868 0.110 0.000 1.113 298 T HN 0.134 nan 8.240 nan 0.000 0.554 299 F N 0.127 120.089 119.950 0.021 0.000 2.538 299 F HA 0.553 5.083 4.527 0.005 0.000 0.325 299 F C 0.650 176.417 175.800 -0.055 0.000 1.066 299 F CA -1.844 56.161 58.000 0.008 0.000 0.946 299 F CB 1.124 40.158 39.000 0.058 0.000 1.199 299 F HN 0.653 nan 8.300 nan 0.000 0.473 300 I N -0.051 120.518 120.570 -0.001 0.000 2.836 300 I HA 0.105 4.278 4.170 0.006 0.000 0.285 300 I C 1.495 177.611 176.117 -0.001 0.000 1.174 300 I CA -0.615 60.639 61.300 -0.078 0.000 1.405 300 I CB 0.514 38.364 38.000 -0.251 0.000 1.385 300 I HN 0.625 nan 8.210 nan 0.000 0.594 301 Q N 3.145 122.941 119.800 -0.007 0.000 2.156 301 Q HA -0.262 4.082 4.340 0.006 0.000 0.211 301 Q C 2.050 178.058 176.000 0.013 0.000 0.995 301 Q CA 2.981 58.787 55.803 0.006 0.000 0.877 301 Q CB -0.283 28.453 28.738 -0.003 0.000 0.920 301 Q HN 0.997 nan 8.270 nan 0.000 0.416 302 S N -0.629 115.077 115.700 0.011 0.000 2.603 302 S HA 0.011 4.485 4.470 0.006 0.000 0.229 302 S C 0.974 175.620 174.600 0.077 0.000 0.972 302 S CA 0.441 58.660 58.200 0.033 0.000 0.935 302 S CB -0.159 63.062 63.200 0.036 0.000 0.769 302 S HN 0.250 nan 8.310 nan 0.000 0.536 303 S N 1.819 117.588 115.700 0.114 0.000 2.555 303 S HA 0.090 4.564 4.470 0.006 0.000 0.293 303 S C 1.113 175.722 174.600 0.015 0.000 1.248 303 S CA -0.373 57.929 58.200 0.170 0.000 1.096 303 S CB 0.558 63.889 63.200 0.218 0.000 0.881 303 S HN 0.635 nan 8.310 nan 0.000 0.498 304 K N 4.100 124.492 120.400 -0.014 0.000 2.062 304 K HA -0.091 4.232 4.320 0.006 0.000 0.205 304 K C 1.914 178.443 176.600 -0.118 0.000 1.051 304 K CA 1.193 57.438 56.287 -0.070 0.000 0.941 304 K CB -0.251 32.198 32.500 -0.085 0.000 0.719 304 K HN 0.640 nan 8.250 nan 0.000 0.440 305 L N 1.254 122.378 121.223 -0.166 0.000 2.046 305 L HA -0.093 4.251 4.340 0.006 0.000 0.208 305 L C 2.210 178.876 176.870 -0.341 0.000 1.077 305 L CA 2.138 56.829 54.840 -0.249 0.000 0.747 305 L CB -0.731 41.139 42.059 -0.315 0.000 0.896 305 L HN 0.241 nan 8.230 nan 0.000 0.432 306 A N -0.715 121.844 122.820 -0.436 0.000 1.898 306 A HA -0.230 4.093 4.320 0.006 0.000 0.216 306 A C 2.452 179.924 177.584 -0.186 0.000 1.181 306 A CA 1.805 53.608 52.037 -0.390 0.000 0.620 306 A CB -0.581 18.225 19.000 -0.325 0.000 0.819 306 A HN 0.508 nan 8.150 nan 0.000 0.442 307 K N -0.061 120.260 120.400 -0.130 0.000 2.026 307 K HA -0.184 4.140 4.320 0.006 0.000 0.208 307 K C 1.895 178.444 176.600 -0.084 0.000 1.048 307 K CA 1.725 57.962 56.287 -0.084 0.000 0.929 307 K CB -0.193 32.270 32.500 -0.061 0.000 0.713 307 K HN 0.618 nan 8.250 nan 0.000 0.439 308 E N 0.233 120.375 120.200 -0.095 0.000 2.110 308 E HA -0.184 4.170 4.350 0.006 0.000 0.193 308 E C 1.934 178.486 176.600 -0.080 0.000 0.988 308 E CA 0.846 57.199 56.400 -0.079 0.000 0.804 308 E CB 0.021 29.676 29.700 -0.076 0.000 0.745 308 E HN 0.155 nan 8.360 nan 0.000 0.458 309 L N 0.773 121.931 121.223 -0.109 0.000 2.156 309 L HA -0.079 4.265 4.340 0.006 0.000 0.208 309 L C 2.163 178.984 176.870 -0.082 0.000 1.095 309 L CA 1.385 56.164 54.840 -0.100 0.000 0.770 309 L CB -0.368 41.605 42.059 -0.143 0.000 0.914 309 L HN -0.007 nan 8.230 nan 0.000 0.439 310 R N -1.115 119.336 120.500 -0.083 0.000 2.120 310 R HA -0.089 4.254 4.340 0.006 0.000 0.234 310 R C 2.087 178.356 176.300 -0.051 0.000 1.123 310 R CA 1.266 57.329 56.100 -0.062 0.000 0.975 310 R CB -0.266 30.001 30.300 -0.055 0.000 0.866 310 R HN 0.376 nan 8.270 nan 0.000 0.446 311 A N 0.842 123.632 122.820 -0.051 0.000 1.911 311 A HA -0.070 4.253 4.320 0.006 0.000 0.212 311 A C 1.999 179.557 177.584 -0.042 0.000 1.189 311 A CA 0.702 52.712 52.037 -0.044 0.000 0.639 311 A CB -0.127 18.848 19.000 -0.041 0.000 0.839 311 A HN 0.137 nan 8.150 nan 0.000 0.449 312 K N -0.090 120.284 120.400 -0.044 0.000 2.001 312 K HA -0.001 4.322 4.320 0.006 0.000 0.208 312 K C 0.075 176.653 176.600 -0.037 0.000 1.048 312 K CA 0.804 57.069 56.287 -0.038 0.000 0.932 312 K CB -0.269 32.209 32.500 -0.036 0.000 0.715 312 K HN 0.450 nan 8.250 nan 0.000 0.437 313 I N 3.114 123.660 120.570 -0.040 0.000 2.505 313 I HA -0.022 4.152 4.170 0.006 0.000 0.287 313 I C -0.006 176.084 176.117 -0.044 0.000 1.104 313 I CA -0.159 61.118 61.300 -0.038 0.000 1.387 313 I CB 0.865 38.842 38.000 -0.038 0.000 1.404 313 I HN 0.291 nan 8.210 nan 0.000 0.528 314 Q N 4.685 124.457 119.800 -0.047 0.000 2.266 314 Q HA 0.264 4.608 4.340 0.006 0.000 0.261 314 Q C -0.526 175.427 176.000 -0.079 0.000 0.985 314 Q CA -0.818 54.947 55.803 -0.062 0.000 0.873 314 Q CB 1.667 30.367 28.738 -0.063 0.000 1.306 314 Q HN 0.447 nan 8.270 nan 0.000 0.447 315 D N 1.363 121.701 120.400 -0.104 0.000 2.515 315 D HA -0.077 4.566 4.640 0.006 0.000 0.232 315 D C -0.786 175.397 176.300 -0.194 0.000 1.157 315 D CA 0.835 54.749 54.000 -0.144 0.000 0.871 315 D CB 0.657 41.341 40.800 -0.193 0.000 1.200 315 D HN 0.356 nan 8.370 nan 0.000 0.466 316 D N 1.388 121.696 120.400 -0.154 0.000 2.780 316 D HA 0.163 4.806 4.640 0.006 0.000 0.242 316 D C -0.449 175.865 176.300 0.023 0.000 1.135 316 D CA -0.413 53.528 54.000 -0.098 0.000 0.859 316 D CB 0.689 41.473 40.800 -0.026 0.000 1.530 316 D HN 0.546 nan 8.370 nan 0.000 0.493 317 H N 0.841 119.939 119.070 0.046 0.000 2.923 317 H HA 0.065 4.625 4.556 0.006 0.000 0.268 317 H C 1.788 177.178 175.328 0.103 0.000 1.148 317 H CA 0.110 56.220 56.048 0.103 0.000 1.146 317 H CB 1.007 30.845 29.762 0.126 0.000 1.607 317 H HN 0.370 nan 8.280 nan 0.000 0.566 318 S N 0.209 116.009 115.700 0.166 0.000 2.370 318 S HA -0.156 4.317 4.470 0.006 0.000 0.226 318 S C 2.074 176.730 174.600 0.094 0.000 1.033 318 S CA 1.252 59.517 58.200 0.108 0.000 1.011 318 S CB -0.764 62.474 63.200 0.062 0.000 0.852 318 S HN 0.134 nan 8.310 nan 0.000 0.457 319 V N 2.063 122.037 119.914 0.099 0.000 2.407 319 V HA -0.136 3.988 4.120 0.006 0.000 0.248 319 V C 2.764 178.889 176.094 0.052 0.000 1.055 319 V CA 2.208 64.559 62.300 0.084 0.000 1.049 319 V CB -0.994 30.910 31.823 0.136 0.000 0.662 319 V HN 0.427 nan 8.190 nan 0.000 0.455 320 E N 0.039 120.277 120.200 0.063 0.000 2.046 320 E HA -0.126 4.228 4.350 0.006 0.000 0.190 320 E C 2.178 178.728 176.600 -0.085 0.000 0.982 320 E CA 1.104 57.469 56.400 -0.058 0.000 0.800 320 E CB -0.471 29.177 29.700 -0.087 0.000 0.756 320 E HN 0.375 nan 8.360 nan 0.000 0.449 321 V N 0.948 120.894 119.914 0.053 0.000 2.392 321 V HA -0.278 3.846 4.120 0.006 0.000 0.249 321 V C 2.139 178.242 176.094 0.015 0.000 1.059 321 V CA 1.879 64.220 62.300 0.067 0.000 1.051 321 V CB -0.745 31.159 31.823 0.134 0.000 0.658 321 V HN 0.351 nan 8.190 nan 0.000 0.455 322 A N 0.433 123.262 122.820 0.015 0.000 1.970 322 A HA -0.132 4.192 4.320 0.006 0.000 0.216 322 A C 2.520 180.092 177.584 -0.020 0.000 1.170 322 A CA 1.695 53.734 52.037 0.004 0.000 0.645 322 A CB -0.584 18.424 19.000 0.014 0.000 0.816 322 A HN 0.662 nan 8.150 nan 0.000 0.447 323 S N 0.293 115.967 115.700 -0.042 0.000 2.402 323 S HA -0.056 4.418 4.470 0.006 0.000 0.229 323 S C 1.706 176.259 174.600 -0.077 0.000 1.021 323 S CA 1.253 59.415 58.200 -0.064 0.000 0.974 323 S CB -0.732 62.411 63.200 -0.095 0.000 0.800 323 S HN 0.446 nan 8.310 nan 0.000 0.484 324 L N 0.481 121.645 121.223 -0.099 0.000 2.456 324 L HA 0.068 4.412 4.340 0.006 0.000 0.224 324 L C 2.306 179.148 176.870 -0.048 0.000 1.148 324 L CA 0.930 55.713 54.840 -0.096 0.000 0.825 324 L CB -0.413 41.573 42.059 -0.122 0.000 0.937 324 L HN 0.345 nan 8.230 nan 0.000 0.450 325 K N -0.666 119.715 120.400 -0.031 0.000 2.379 325 K HA 0.073 4.397 4.320 0.006 0.000 0.194 325 K C 0.346 176.938 176.600 -0.013 0.000 1.031 325 K CA 0.133 56.412 56.287 -0.015 0.000 1.037 325 K CB 0.409 32.906 32.500 -0.006 0.000 0.824 325 K HN 0.030 nan 8.250 nan 0.000 0.516 326 K N 1.000 121.389 120.400 -0.017 0.000 2.110 326 K HA 0.169 4.493 4.320 0.006 0.000 0.263 326 K C 0.299 176.895 176.600 -0.006 0.000 0.975 326 K CA -0.103 56.178 56.287 -0.010 0.000 0.895 326 K CB 1.111 33.605 32.500 -0.009 0.000 1.060 326 K HN 0.056 nan 8.250 nan 0.000 0.448 327 N N -0.172 118.528 118.700 0.000 0.000 2.166 327 N HA -0.095 4.649 4.740 0.006 0.000 0.186 327 N C -0.161 175.361 175.510 0.020 0.000 1.019 327 N CA 0.649 53.702 53.050 0.005 0.000 0.856 327 N CB 0.308 38.796 38.487 0.002 0.000 0.993 327 N HN 0.103 nan 8.380 nan 0.000 0.426 328 V N 0.494 120.424 119.914 0.026 0.000 2.488 328 V HA 0.188 4.312 4.120 0.006 0.000 0.293 328 V C -0.703 175.432 176.094 0.069 0.000 1.027 328 V CA -0.764 61.575 62.300 0.066 0.000 0.862 328 V CB 1.575 33.418 31.823 0.034 0.000 1.008 328 V HN -0.042 nan 8.190 nan 0.000 0.428 329 S N 4.682 120.433 115.700 0.085 0.000 2.442 329 S HA 0.551 5.024 4.470 0.006 0.000 0.297 329 S C 0.674 175.308 174.600 0.057 0.000 1.131 329 S CA -0.628 57.584 58.200 0.020 0.000 1.092 329 S CB 1.031 64.192 63.200 -0.066 0.000 0.998 329 S HN 0.667 nan 8.310 nan 0.000 0.478 330 L N 3.655 124.894 121.223 0.028 0.000 2.599 330 L HA 0.178 4.522 4.340 0.006 0.000 0.230 330 L C -0.169 176.634 176.870 -0.112 0.000 1.141 330 L CA 0.150 55.010 54.840 0.033 0.000 0.877 330 L CB -0.437 41.629 42.059 0.011 0.000 1.009 330 L HN 0.561 nan 8.230 nan 0.000 0.447 331 N N 0.529 119.125 118.700 -0.172 0.000 2.421 331 N HA 0.427 5.171 4.740 0.006 0.000 0.285 331 N C -0.074 175.263 175.510 -0.289 0.000 1.027 331 N CA -0.207 52.669 53.050 -0.290 0.000 0.918 331 N CB 1.445 39.802 38.487 -0.217 0.000 1.152 331 N HN 0.002 nan 8.380 nan 0.000 0.485 332 A N 1.464 124.077 122.820 -0.346 0.000 2.407 332 A HA 0.494 4.818 4.320 0.006 0.000 0.248 332 A C -0.416 177.031 177.584 -0.229 0.000 1.082 332 A CA -0.247 51.594 52.037 -0.327 0.000 0.785 332 A CB 0.336 18.928 19.000 -0.680 0.000 1.020 332 A HN 0.472 nan 8.150 nan 0.000 0.489 333 V N 3.182 122.994 119.914 -0.171 0.000 2.524 333 V HA 0.233 4.357 4.120 0.006 0.000 0.297 333 V C -0.381 175.657 176.094 -0.094 0.000 1.035 333 V CA -0.570 61.622 62.300 -0.181 0.000 0.867 333 V CB 1.602 33.234 31.823 -0.318 0.000 1.004 333 V HN 0.628 nan 8.190 nan 0.000 0.426 334 V N 6.678 126.568 119.914 -0.041 0.000 2.372 334 V HA 0.187 4.311 4.120 0.006 0.000 0.261 334 V C 1.168 177.299 176.094 0.062 0.000 1.055 334 V CA 0.041 62.352 62.300 0.019 0.000 0.930 334 V CB 0.977 32.815 31.823 0.024 0.000 1.031 334 V HN 0.789 nan 8.190 nan 0.000 0.479 335 L N 4.146 125.391 121.223 0.038 0.000 2.552 335 L HA 0.071 4.415 4.340 0.006 0.000 0.227 335 L C 1.215 178.127 176.870 0.070 0.000 1.146 335 L CA 0.608 55.529 54.840 0.135 0.000 0.858 335 L CB -0.540 41.541 42.059 0.036 0.000 0.969 335 L HN 0.845 nan 8.230 nan 0.000 0.451 336 T N -2.875 111.675 114.554 -0.005 0.000 2.864 336 T HA 0.595 4.949 4.350 0.006 0.000 0.289 336 T C -0.774 173.899 174.700 -0.046 0.000 1.082 336 T CA -0.816 61.239 62.100 -0.075 0.000 1.009 336 T CB 2.805 71.623 68.868 -0.084 0.000 1.234 336 T HN 0.171 nan 8.240 nan 0.000 0.526 337 E N 0.256 120.424 120.200 -0.053 0.000 2.331 337 E HA 0.557 4.910 4.350 0.006 0.000 0.275 337 E C -0.986 175.617 176.600 0.004 0.000 0.895 337 E CA -1.206 55.184 56.400 -0.017 0.000 0.753 337 E CB 2.425 32.112 29.700 -0.021 0.000 1.216 337 E HN 0.795 nan 8.360 nan 0.000 0.434 338 V N 0.398 120.332 119.914 0.034 0.000 2.743 338 V HA 0.364 4.488 4.120 0.006 0.000 0.301 338 V C 0.455 176.595 176.094 0.077 0.000 1.057 338 V CA -0.802 61.545 62.300 0.078 0.000 1.006 338 V CB 1.473 33.360 31.823 0.106 0.000 1.024 338 V HN 0.888 nan 8.190 nan 0.000 0.473 339 D N 2.433 122.895 120.400 0.104 0.000 2.506 339 D HA -0.054 4.590 4.640 0.006 0.000 0.234 339 D C 1.371 177.666 176.300 -0.008 0.000 1.143 339 D CA 0.581 54.599 54.000 0.030 0.000 0.871 339 D CB 1.199 41.999 40.800 0.001 0.000 1.190 339 D HN 0.889 nan 8.370 nan 0.000 0.459 340 K N 3.156 123.536 120.400 -0.033 0.000 2.160 340 K HA -0.236 4.088 4.320 0.006 0.000 0.206 340 K C 1.594 178.153 176.600 -0.070 0.000 1.047 340 K CA 1.566 57.831 56.287 -0.037 0.000 0.930 340 K CB -0.277 32.201 32.500 -0.037 0.000 0.720 340 K HN 0.415 nan 8.250 nan 0.000 0.450 341 K N -0.144 120.159 120.400 -0.162 0.000 2.555 341 K HA -0.075 4.248 4.320 0.006 0.000 0.193 341 K C 0.703 177.145 176.600 -0.263 0.000 1.032 341 K CA 0.958 57.104 56.287 -0.235 0.000 1.004 341 K CB -0.002 32.301 32.500 -0.329 0.000 0.804 341 K HN 0.320 nan 8.250 nan 0.000 0.496 342 H N -0.408 118.661 119.070 -0.001 0.000 2.986 342 H HA 0.308 4.868 4.556 0.006 0.000 0.267 342 H C 1.720 177.048 175.328 -0.001 0.000 1.072 342 H CA 0.318 56.365 56.048 -0.001 0.000 1.202 342 H CB 0.726 30.492 29.762 0.006 0.000 1.535 342 H HN 0.323 nan 8.280 nan 0.000 0.522 343 A N 1.168 124.043 122.820 0.092 0.000 2.084 343 A HA -0.082 4.242 4.320 0.006 0.000 0.221 343 A C 2.217 179.826 177.584 0.042 0.000 1.161 343 A CA 1.662 53.731 52.037 0.054 0.000 0.653 343 A CB -0.373 18.642 19.000 0.024 0.000 0.802 343 A HN 0.335 nan 8.150 nan 0.000 0.457 344 A N -1.628 121.218 122.820 0.043 0.000 2.345 344 A HA 0.516 4.839 4.320 0.006 0.000 0.225 344 A C 0.462 178.067 177.584 0.036 0.000 1.243 344 A CA -0.260 51.795 52.037 0.029 0.000 0.875 344 A CB -0.267 18.743 19.000 0.017 0.000 0.929 344 A HN 0.446 nan 8.150 nan 0.000 0.502 345 L N 2.084 123.340 121.223 0.055 0.000 2.305 345 L HA 0.442 4.785 4.340 0.006 0.000 0.281 345 L C -2.148 174.737 176.870 0.025 0.000 1.085 345 L CA -2.018 52.847 54.840 0.042 0.000 0.813 345 L CB 0.694 42.785 42.059 0.053 0.000 1.157 345 L HN 0.053 nan 8.230 nan 0.000 0.436 346 P HA 0.158 nan 4.420 nan 0.000 0.272 346 P C -0.923 176.394 177.300 0.029 0.000 1.223 346 P CA -0.357 62.755 63.100 0.021 0.000 0.784 346 P CB 0.884 32.596 31.700 0.021 0.000 0.923 347 S N 0.506 116.221 115.700 0.025 0.000 2.610 347 S HA 0.467 4.941 4.470 0.006 0.000 0.273 347 S C 0.035 174.657 174.600 0.037 0.000 1.274 347 S CA -0.219 57.997 58.200 0.027 0.000 1.023 347 S CB 0.578 63.783 63.200 0.009 0.000 0.962 347 S HN 0.465 nan 8.310 nan 0.000 0.523 348 T N 2.051 116.627 114.554 0.037 0.000 2.841 348 T HA 0.429 4.782 4.350 0.006 0.000 0.285 348 T C 0.204 174.887 174.700 -0.029 0.000 0.991 348 T CA -0.771 61.338 62.100 0.016 0.000 0.966 348 T CB 1.362 70.251 68.868 0.034 0.000 0.962 348 T HN 0.679 nan 8.240 nan 0.000 0.438 349 S N 3.083 118.767 115.700 -0.026 0.000 2.589 349 S HA 0.260 4.733 4.470 0.006 0.000 0.265 349 S C 1.526 176.090 174.600 -0.060 0.000 1.342 349 S CA -0.749 57.434 58.200 -0.027 0.000 1.005 349 S CB 0.216 63.407 63.200 -0.016 0.000 0.909 349 S HN 0.626 nan 8.310 nan 0.000 0.555 350 L N 0.418 121.600 121.223 -0.068 0.000 2.131 350 L HA -0.127 4.217 4.340 0.006 0.000 0.210 350 L C 3.014 179.815 176.870 -0.116 0.000 1.092 350 L CA 1.558 56.317 54.840 -0.136 0.000 0.759 350 L CB -0.740 41.105 42.059 -0.357 0.000 0.903 350 L HN 0.798 nan 8.230 nan 0.000 0.435 351 Q N 0.553 120.327 119.800 -0.043 0.000 2.061 351 Q HA -0.236 4.108 4.340 0.006 0.000 0.204 351 Q C 1.755 177.853 176.000 0.163 0.000 0.984 351 Q CA 2.034 57.900 55.803 0.105 0.000 0.846 351 Q CB -0.051 28.736 28.738 0.083 0.000 0.902 351 Q HN 0.382 nan 8.270 nan 0.000 0.421 352 D N -0.764 119.714 120.400 0.130 0.000 2.149 352 D HA -0.098 4.545 4.640 0.006 0.000 0.201 352 D C 1.702 177.973 176.300 -0.048 0.000 0.972 352 D CA 0.503 54.595 54.000 0.154 0.000 0.835 352 D CB -0.045 40.796 40.800 0.069 0.000 0.966 352 D HN 0.204 nan 8.370 nan 0.000 0.476 353 L N -0.432 120.674 121.223 -0.195 0.000 2.046 353 L HA -0.097 4.247 4.340 0.006 0.000 0.208 353 L C 1.742 178.328 176.870 -0.473 0.000 1.077 353 L CA 1.547 56.097 54.840 -0.483 0.000 0.747 353 L CB -0.520 41.099 42.059 -0.733 0.000 0.896 353 L HN -0.011 nan 8.230 nan 0.000 0.432 354 F N -3.068 116.728 119.950 -0.258 0.000 2.720 354 F HA 0.125 4.656 4.527 0.006 0.000 0.301 354 F C 2.089 177.627 175.800 -0.436 0.000 1.103 354 F CA 0.182 58.011 58.000 -0.285 0.000 1.291 354 F CB 0.021 38.819 39.000 -0.337 0.000 1.086 354 F HN 0.153 nan 8.300 nan 0.000 0.592 355 H N -2.531 116.489 119.070 -0.083 0.000 3.058 355 H HA 0.265 4.825 4.556 0.006 0.000 0.258 355 H C 0.775 175.787 175.328 -0.527 0.000 1.015 355 H CA 0.576 56.442 56.048 -0.303 0.000 1.210 355 H CB 0.543 30.046 29.762 -0.432 0.000 1.481 355 H HN 0.278 nan 8.280 nan 0.000 0.492 356 H N -0.909 118.202 119.070 0.069 0.000 3.398 356 H HA 0.337 4.896 4.556 0.006 0.000 0.260 356 H C 1.769 177.083 175.328 -0.024 0.000 1.189 356 H CA 0.498 56.560 56.048 0.024 0.000 1.145 356 H CB 0.659 30.434 29.762 0.021 0.000 1.599 356 H HN 0.200 nan 8.280 nan 0.000 0.615 357 A N 0.605 123.422 122.820 -0.005 0.000 2.125 357 A HA -0.108 4.216 4.320 0.006 0.000 0.219 357 A C 1.209 178.775 177.584 -0.030 0.000 1.156 357 A CA 1.425 53.427 52.037 -0.058 0.000 0.671 357 A CB 0.003 18.902 19.000 -0.170 0.000 0.794 357 A HN 0.101 nan 8.150 nan 0.000 0.459 358 D N -1.389 118.995 120.400 -0.025 0.000 2.431 358 D HA 0.115 4.758 4.640 0.006 0.000 0.213 358 D C 1.057 177.362 176.300 0.009 0.000 1.130 358 D CA 0.970 54.956 54.000 -0.023 0.000 0.834 358 D CB 0.524 41.291 40.800 -0.055 0.000 0.985 358 D HN 0.523 nan 8.370 nan 0.000 0.504 359 S N -1.223 114.503 115.700 0.043 0.000 2.679 359 S HA 0.067 4.541 4.470 0.006 0.000 0.258 359 S C 0.258 174.894 174.600 0.061 0.000 1.068 359 S CA -0.534 57.700 58.200 0.056 0.000 1.115 359 S CB 1.016 64.266 63.200 0.082 0.000 1.078 359 S HN -0.017 nan 8.310 nan 0.000 0.603 360 D N 2.337 122.778 120.400 0.068 0.000 2.274 360 D HA 0.339 4.982 4.640 0.006 0.000 0.239 360 D C 1.016 177.344 176.300 0.046 0.000 1.104 360 D CA -0.452 53.579 54.000 0.051 0.000 0.840 360 D CB 1.280 42.113 40.800 0.056 0.000 1.100 360 D HN 0.091 nan 8.370 nan 0.000 0.477 361 K N 2.810 123.230 120.400 0.032 0.000 2.059 361 K HA -0.290 4.033 4.320 0.006 0.000 0.212 361 K C 1.163 177.788 176.600 0.040 0.000 1.050 361 K CA 1.574 57.879 56.287 0.030 0.000 0.927 361 K CB 0.141 32.653 32.500 0.019 0.000 0.714 361 K HN 0.389 nan 8.250 nan 0.000 0.447 362 E N 0.678 120.904 120.200 0.043 0.000 2.077 362 E HA -0.103 4.251 4.350 0.006 0.000 0.193 362 E C 1.922 178.583 176.600 0.102 0.000 0.989 362 E CA 1.150 57.583 56.400 0.055 0.000 0.800 362 E CB -0.083 29.645 29.700 0.047 0.000 0.746 362 E HN 0.353 nan 8.360 nan 0.000 0.452 363 L N 0.215 121.517 121.223 0.131 0.000 2.217 363 L HA -0.130 4.214 4.340 0.006 0.000 0.211 363 L C 2.151 179.160 176.870 0.232 0.000 1.107 363 L CA 0.864 55.843 54.840 0.232 0.000 0.783 363 L CB -0.260 41.880 42.059 0.134 0.000 0.919 363 L HN 0.151 nan 8.230 nan 0.000 0.442 364 Q N -0.262 119.613 119.800 0.124 0.000 2.378 364 Q HA -0.034 4.310 4.340 0.006 0.000 0.205 364 Q C 2.157 178.204 176.000 0.077 0.000 0.954 364 Q CA 1.017 56.873 55.803 0.089 0.000 0.901 364 Q CB 0.031 28.796 28.738 0.046 0.000 0.981 364 Q HN 0.523 nan 8.270 nan 0.000 0.483 365 A N 0.010 122.871 122.820 0.068 0.000 2.178 365 A HA 0.017 4.341 4.320 0.006 0.000 0.211 365 A C 0.584 178.162 177.584 -0.010 0.000 1.157 365 A CA 0.220 52.272 52.037 0.025 0.000 0.780 365 A CB 0.398 19.405 19.000 0.012 0.000 0.828 365 A HN 0.089 nan 8.150 nan 0.000 0.476 366 Q N 0.278 120.075 119.800 -0.005 0.000 2.266 366 Q HA 0.290 4.633 4.340 0.006 0.000 0.261 366 Q C -0.438 175.447 176.000 -0.191 0.000 0.985 366 Q CA -0.158 55.502 55.803 -0.239 0.000 0.873 366 Q CB 1.642 30.015 28.738 -0.608 0.000 1.306 366 Q HN 0.579 nan 8.270 nan 0.000 0.447 367 D N -0.754 119.487 120.400 -0.265 0.000 2.454 367 D HA 0.026 4.670 4.640 0.006 0.000 0.219 367 D C -0.333 175.923 176.300 -0.074 0.000 1.081 367 D CA 0.187 54.165 54.000 -0.036 0.000 0.867 367 D CB 0.619 41.407 40.800 -0.020 0.000 1.054 367 D HN 0.265 nan 8.370 nan 0.000 0.500 368 T N 0.785 115.106 114.554 -0.387 0.000 2.797 368 T HA 0.544 4.898 4.350 0.006 0.000 0.279 368 T C -0.916 173.443 174.700 -0.570 0.000 0.991 368 T CA -0.365 61.575 62.100 -0.267 0.000 0.979 368 T CB 1.000 69.760 68.868 -0.180 0.000 0.943 368 T HN -0.087 nan 8.240 nan 0.000 0.444 369 F N 0.857 120.777 119.950 -0.049 0.000 2.629 369 F HA 0.679 5.209 4.527 0.006 0.000 0.316 369 F C 0.227 175.959 175.800 -0.112 0.000 1.081 369 F CA -1.375 56.578 58.000 -0.078 0.000 0.954 369 F CB 1.859 40.805 39.000 -0.090 0.000 1.337 369 F HN 0.280 nan 8.300 nan 0.000 0.474 370 R N 0.334 120.896 120.500 0.103 0.000 2.670 370 R HA 0.784 5.128 4.340 0.006 0.000 0.289 370 R C -1.223 175.099 176.300 0.037 0.000 0.965 370 R CA -0.187 55.928 56.100 0.025 0.000 0.899 370 R CB 2.087 32.381 30.300 -0.010 0.000 1.173 370 R HN 0.859 nan 8.270 nan 0.000 0.456 371 T N 1.602 116.168 114.554 0.019 0.000 2.739 371 T HA 0.378 4.731 4.350 0.006 0.000 0.303 371 T C -1.836 172.840 174.700 -0.040 0.000 1.389 371 T CA -0.588 61.525 62.100 0.022 0.000 1.001 371 T CB 1.773 70.680 68.868 0.066 0.000 1.436 371 T HN 0.550 nan 8.240 nan 0.000 0.500 372 Q N 0.636 120.420 119.800 -0.027 0.000 2.397 372 Q HA 0.868 5.212 4.340 0.006 0.000 0.275 372 Q C -1.226 174.778 176.000 0.005 0.000 1.090 372 Q CA -0.539 55.179 55.803 -0.142 0.000 0.809 372 Q CB 2.084 30.788 28.738 -0.056 0.000 1.362 372 Q HN 0.653 nan 8.270 nan 0.000 0.431 373 F N -1.785 118.258 119.950 0.155 0.000 2.978 373 F HA 0.639 5.170 4.527 0.006 0.000 0.324 373 F C -1.968 173.988 175.800 0.261 0.000 1.157 373 F CA -1.721 56.373 58.000 0.157 0.000 0.879 373 F CB 0.586 39.574 39.000 -0.021 0.000 1.364 373 F HN 0.482 nan 8.300 nan 0.000 0.465 374 Y N -0.421 120.161 120.300 0.469 0.000 2.462 374 Y HA 0.819 5.373 4.550 0.006 0.000 0.346 374 Y C -1.289 174.712 175.900 0.168 0.000 0.976 374 Y CA -2.013 56.181 58.100 0.158 0.000 1.044 374 Y CB 1.331 39.695 38.460 -0.160 0.000 1.230 374 Y HN 0.556 nan 8.280 nan 0.000 0.455 375 V N 3.242 123.252 119.914 0.160 0.000 2.455 375 V HA 0.091 4.215 4.120 0.006 0.000 0.273 375 V C 0.997 177.149 176.094 0.097 0.000 1.045 375 V CA 0.536 62.845 62.300 0.016 0.000 0.976 375 V CB 0.709 32.448 31.823 -0.140 0.000 0.993 375 V HN 1.121 nan 8.190 nan 0.000 0.475 376 T N 1.473 116.059 114.554 0.053 0.000 3.009 376 T HA 0.147 4.501 4.350 0.006 0.000 0.258 376 T C 0.536 175.289 174.700 0.089 0.000 1.063 376 T CA 0.345 62.507 62.100 0.103 0.000 1.139 376 T CB 0.330 69.231 68.868 0.055 0.000 0.890 376 T HN 0.546 nan 8.240 nan 0.000 0.471 377 K N -0.186 120.263 120.400 0.082 0.000 2.568 377 K HA 0.591 4.914 4.320 0.006 0.000 0.273 377 K C -2.182 174.520 176.600 0.170 0.000 0.951 377 K CA -0.945 55.410 56.287 0.113 0.000 0.854 377 K CB 1.971 34.516 32.500 0.076 0.000 1.424 377 K HN 0.196 nan 8.250 nan 0.000 0.427 378 I N 2.412 123.118 120.570 0.226 0.000 2.465 378 I HA 0.353 4.526 4.170 0.006 0.000 0.291 378 I C -0.706 175.537 176.117 0.211 0.000 1.014 378 I CA -0.687 60.784 61.300 0.285 0.000 1.093 378 I CB 2.127 40.399 38.000 0.454 0.000 1.267 378 I HN 0.550 nan 8.210 nan 0.000 0.431 379 E N 6.918 127.172 120.200 0.089 0.000 2.266 379 E HA 0.422 4.776 4.350 0.006 0.000 0.268 379 E C -2.529 174.080 176.600 0.016 0.000 0.879 379 E CA -1.908 54.543 56.400 0.084 0.000 0.762 379 E CB 2.416 32.139 29.700 0.039 0.000 1.199 379 E HN 0.295 nan 8.360 nan 0.000 0.422 380 P HA 0.028 nan 4.420 nan 0.000 0.272 380 P C 0.144 177.617 177.300 0.288 0.000 1.230 380 P CA -0.073 63.139 63.100 0.187 0.000 0.788 380 P CB 1.137 32.940 31.700 0.173 0.000 0.949 381 S N -0.173 115.638 115.700 0.185 0.000 2.359 381 S HA -0.144 4.330 4.470 0.006 0.000 0.224 381 S C 0.906 175.584 174.600 0.131 0.000 1.035 381 S CA 1.260 59.559 58.200 0.165 0.000 1.018 381 S CB -0.756 62.501 63.200 0.096 0.000 0.876 381 S HN 0.633 nan 8.310 nan 0.000 0.448 382 D N 1.552 122.004 120.400 0.087 0.000 2.346 382 D HA 0.117 4.761 4.640 0.006 0.000 0.260 382 D C 0.983 177.209 176.300 -0.124 0.000 1.252 382 D CA -0.016 53.977 54.000 -0.011 0.000 0.895 382 D CB 1.074 41.879 40.800 0.010 0.000 1.097 382 D HN -0.071 nan 8.370 nan 0.000 0.489 383 V N 5.223 124.901 119.914 -0.393 0.000 2.568 383 V HA -0.250 3.874 4.120 0.006 0.000 0.253 383 V C 2.328 178.009 176.094 -0.687 0.000 1.072 383 V CA 1.564 63.242 62.300 -1.037 0.000 1.084 383 V CB -0.367 30.835 31.823 -1.036 0.000 0.676 383 V HN 0.583 nan 8.190 nan 0.000 0.469 384 K N -0.258 119.895 120.400 -0.411 0.000 2.209 384 K HA -0.135 4.189 4.320 0.006 0.000 0.204 384 K C 1.793 178.205 176.600 -0.314 0.000 1.048 384 K CA 0.915 56.927 56.287 -0.458 0.000 0.940 384 K CB -0.083 32.082 32.500 -0.559 0.000 0.729 384 K HN 0.409 nan 8.250 nan 0.000 0.451 385 E N -0.572 119.591 120.200 -0.062 0.000 2.489 385 E HA -0.077 4.277 4.350 0.006 0.000 0.193 385 E C 1.137 177.868 176.600 0.219 0.000 1.057 385 E CA 0.245 56.711 56.400 0.110 0.000 0.866 385 E CB 0.042 29.824 29.700 0.137 0.000 0.916 385 E HN 0.353 nan 8.360 nan 0.000 0.500 386 W N 0.850 122.125 121.300 -0.041 0.000 2.374 386 W HA -0.072 4.592 4.660 0.006 0.000 0.288 386 W C 0.729 177.236 176.519 -0.020 0.000 1.218 386 W CA 0.416 57.771 57.345 0.016 0.000 1.245 386 W CB -0.313 29.193 29.460 0.076 0.000 1.126 386 W HN -0.269 nan 8.180 nan 0.000 0.545 387 V N 2.439 122.407 119.914 0.090 0.000 2.370 387 V HA 0.283 4.407 4.120 0.006 0.000 0.283 387 V C 0.248 176.316 176.094 -0.043 0.000 1.023 387 V CA -0.997 61.230 62.300 -0.121 0.000 0.857 387 V CB 1.273 32.929 31.823 -0.277 0.000 0.985 387 V HN -0.286 nan 8.190 nan 0.000 0.443 388 K N 2.483 122.848 120.400 -0.057 0.000 2.295 388 K HA 0.634 4.958 4.320 0.006 0.000 0.239 388 K C 0.181 176.779 176.600 -0.003 0.000 0.991 388 K CA -0.534 55.744 56.287 -0.015 0.000 0.845 388 K CB 2.370 34.851 32.500 -0.032 0.000 1.197 388 K HN 0.777 nan 8.250 nan 0.000 0.441 389 G N 0.550 109.365 108.800 0.026 0.000 2.372 389 G HA2 0.314 4.278 3.960 0.006 0.000 0.283 389 G HA3 0.314 4.278 3.960 0.006 0.000 0.283 389 G C -1.417 173.552 174.900 0.115 0.000 1.177 389 G CA 0.031 45.159 45.100 0.046 0.000 0.842 389 G HN 0.401 nan 8.290 nan 0.000 0.503 390 Y N 1.720 121.997 120.300 -0.038 0.000 2.350 390 Y HA 0.402 4.956 4.550 0.006 0.000 0.338 390 Y C -0.902 174.986 175.900 -0.020 0.000 0.961 390 Y CA -1.716 56.364 58.100 -0.033 0.000 1.100 390 Y CB 2.226 40.665 38.460 -0.036 0.000 1.179 390 Y HN 0.457 nan 8.280 nan 0.000 0.454 391 D N 5.652 125.745 120.400 -0.511 0.000 2.396 391 D HA 0.224 4.868 4.640 0.006 0.000 0.225 391 D C 0.399 176.212 176.300 -0.812 0.000 1.121 391 D CA -0.223 53.494 54.000 -0.473 0.000 0.853 391 D CB 0.895 41.549 40.800 -0.244 0.000 1.043 391 D HN 0.808 nan 8.370 nan 0.000 0.500 392 R N 2.464 122.578 120.500 -0.643 0.000 2.339 392 R HA -0.002 4.342 4.340 0.006 0.000 0.199 392 R C 1.423 177.584 176.300 -0.231 0.000 1.018 392 R CA 0.683 56.498 56.100 -0.474 0.000 1.036 392 R CB 0.576 30.765 30.300 -0.184 0.000 0.899 392 R HN 0.320 nan 8.270 nan 0.000 0.473 393 K N -0.585 119.693 120.400 -0.203 0.000 2.244 393 K HA 0.012 4.336 4.320 0.006 0.000 0.200 393 K C 1.652 178.198 176.600 -0.090 0.000 1.052 393 K CA 1.329 57.551 56.287 -0.109 0.000 0.980 393 K CB 0.540 32.989 32.500 -0.084 0.000 0.838 393 K HN 0.145 nan 8.250 nan 0.000 0.481 394 T N -1.265 113.219 114.554 -0.117 0.000 3.069 394 T HA 0.132 4.486 4.350 0.006 0.000 0.252 394 T C 0.243 174.916 174.700 -0.046 0.000 1.053 394 T CA -0.328 61.731 62.100 -0.067 0.000 0.964 394 T CB 0.162 68.995 68.868 -0.059 0.000 1.005 394 T HN -0.072 nan 8.240 nan 0.000 0.532 395 K N 0.854 121.201 120.400 -0.088 0.000 3.071 395 K HA -0.142 4.182 4.320 0.006 0.000 0.265 395 K C -0.504 176.191 176.600 0.159 0.000 1.060 395 K CA 0.850 57.175 56.287 0.063 0.000 0.767 395 K CB -2.014 30.552 32.500 0.111 0.000 1.241 395 K HN 0.599 nan 8.250 nan 0.000 0.486 396 K N 0.460 120.890 120.400 0.049 0.000 2.328 396 K HA 0.497 4.821 4.320 0.006 0.000 0.246 396 K C 0.217 176.919 176.600 0.170 0.000 0.955 396 K CA -0.574 55.773 56.287 0.101 0.000 0.817 396 K CB 2.005 34.520 32.500 0.024 0.000 1.208 396 K HN 0.213 nan 8.250 nan 0.000 0.432 397 S N -0.162 115.632 115.700 0.156 0.000 2.599 397 S HA 0.757 5.231 4.470 0.006 0.000 0.294 397 S C -0.720 173.911 174.600 0.051 0.000 1.094 397 S CA -0.602 57.684 58.200 0.143 0.000 0.931 397 S CB 1.664 64.911 63.200 0.078 0.000 1.093 397 S HN 0.604 nan 8.310 nan 0.000 0.488 398 S N 0.428 116.149 115.700 0.035 0.000 2.625 398 S HA 0.668 5.142 4.470 0.006 0.000 0.271 398 S C -0.504 174.104 174.600 0.013 0.000 1.161 398 S CA -0.855 57.353 58.200 0.014 0.000 0.820 398 S CB 0.980 64.183 63.200 0.005 0.000 1.137 398 S HN 1.080 nan 8.310 nan 0.000 0.470 399 S N -0.256 115.449 115.700 0.007 0.000 2.562 399 S HA 0.305 4.779 4.470 0.006 0.000 0.281 399 S C 0.436 175.024 174.600 -0.020 0.000 1.333 399 S CA -0.682 57.526 58.200 0.013 0.000 1.052 399 S CB -0.408 62.791 63.200 -0.002 0.000 0.884 399 S HN 0.608 nan 8.310 nan 0.000 0.506 400 L N 4.356 125.577 121.223 -0.002 0.000 2.653 400 L HA 0.252 4.595 4.340 0.006 0.000 0.231 400 L C 2.085 178.807 176.870 -0.246 0.000 1.153 400 L CA 0.077 54.894 54.840 -0.039 0.000 0.933 400 L CB -0.218 41.891 42.059 0.083 0.000 1.175 400 L HN 0.724 nan 8.230 nan 0.000 0.473 401 K N 0.758 120.889 120.400 -0.447 0.000 2.515 401 K HA -0.050 4.274 4.320 0.006 0.000 0.196 401 K C 1.551 177.992 176.600 -0.265 0.000 1.038 401 K CA 0.870 56.793 56.287 -0.606 0.000 0.967 401 K CB 0.128 32.340 32.500 -0.481 0.000 0.780 401 K HN 0.344 nan 8.250 nan 0.000 0.483 402 G N -0.439 108.261 108.800 -0.167 0.000 3.324 402 G HA2 0.470 4.434 3.960 0.006 0.000 0.251 402 G HA3 0.470 4.434 3.960 0.006 0.000 0.251 402 G C -0.250 174.607 174.900 -0.071 0.000 1.072 402 G CA 0.264 45.306 45.100 -0.098 0.000 0.787 402 G HN 0.431 nan 8.290 nan 0.000 0.537 403 A N -0.252 122.522 122.820 -0.076 0.000 6.438 403 A HA 0.010 4.334 4.320 0.006 0.000 0.220 403 A C 1.904 179.472 177.584 -0.026 0.000 2.395 403 A CA 0.790 52.802 52.037 -0.042 0.000 0.685 403 A CB -1.641 17.339 19.000 -0.033 0.000 0.853 403 A HN 1.618 nan 8.150 nan 0.000 0.351 404 S N -0.624 115.067 115.700 -0.016 0.000 2.484 404 S HA 0.054 4.528 4.470 0.006 0.000 0.250 404 S C 1.683 176.275 174.600 -0.014 0.000 0.995 404 S CA 1.957 60.151 58.200 -0.011 0.000 0.967 404 S CB -1.034 62.161 63.200 -0.008 0.000 0.752 404 S HN 2.446 nan 8.310 nan 0.000 0.517 405 G N 0.846 109.635 108.800 -0.019 0.000 3.302 405 G HA2 0.140 4.104 3.960 0.006 0.000 0.220 405 G HA3 0.140 4.104 3.960 0.006 0.000 0.220 405 G C 0.924 175.811 174.900 -0.021 0.000 1.297 405 G CA -0.194 44.894 45.100 -0.021 0.000 1.213 405 G HN 0.433 nan 8.290 nan 0.000 0.508 406 K N -0.569 119.821 120.400 -0.018 0.000 2.491 406 K HA 0.315 4.639 4.320 0.006 0.000 0.211 406 K C 1.107 177.696 176.600 -0.017 0.000 1.210 406 K CA 0.469 56.747 56.287 -0.015 0.000 1.003 406 K CB 1.493 33.990 32.500 -0.005 0.000 1.009 406 K HN 0.481 nan 8.250 nan 0.000 0.577 407 G N 1.664 110.455 108.800 -0.015 0.000 2.384 407 G HA2 -0.164 3.800 3.960 0.006 0.000 0.204 407 G HA3 -0.164 3.800 3.960 0.006 0.000 0.204 407 G C -1.626 173.280 174.900 0.011 0.000 1.237 407 G CA -0.805 44.285 45.100 -0.017 0.000 1.060 407 G HN 0.023 nan 8.290 nan 0.000 0.514 408 D N 1.465 121.882 120.400 0.029 0.000 2.443 408 D HA 0.235 4.878 4.640 0.006 0.000 0.239 408 D C 0.373 176.712 176.300 0.064 0.000 1.136 408 D CA 0.143 54.175 54.000 0.054 0.000 0.879 408 D CB 0.293 41.144 40.800 0.084 0.000 1.195 408 D HN 0.352 nan 8.370 nan 0.000 0.443 409 N N 1.600 120.314 118.700 0.024 0.000 2.488 409 N HA 0.366 5.110 4.740 0.006 0.000 0.274 409 N C 0.168 175.651 175.510 -0.044 0.000 1.111 409 N CA -0.173 52.864 53.050 -0.022 0.000 0.974 409 N CB 1.200 39.651 38.487 -0.060 0.000 1.089 409 N HN 0.435 nan 8.380 nan 0.000 0.465 410 I N -2.655 117.862 120.570 -0.090 0.000 3.095 410 I HA 0.569 4.742 4.170 0.006 0.000 0.310 410 I C -1.170 174.844 176.117 -0.171 0.000 1.196 410 I CA -1.092 60.149 61.300 -0.098 0.000 0.985 410 I CB 1.581 39.528 38.000 -0.090 0.000 1.250 410 I HN 0.077 nan 8.210 nan 0.000 0.446 411 F N 1.651 121.593 119.950 -0.013 0.000 2.410 411 F HA 0.441 4.972 4.527 0.006 0.000 0.348 411 F C 0.519 176.214 175.800 -0.174 0.000 1.106 411 F CA 0.110 58.105 58.000 -0.008 0.000 1.163 411 F CB 1.367 40.432 39.000 0.108 0.000 1.129 411 F HN 0.511 nan 8.300 nan 0.000 0.516 412 Q N 3.958 123.730 119.800 -0.047 0.000 3.064 412 Q HA 0.403 4.747 4.340 0.006 0.000 0.258 412 Q C -1.772 174.086 176.000 -0.236 0.000 0.972 412 Q CA -0.286 55.261 55.803 -0.426 0.000 0.761 412 Q CB 1.337 29.729 28.738 -0.577 0.000 1.281 412 Q HN 0.473 nan 8.270 nan 0.000 0.455 413 V N 2.249 122.056 119.914 -0.177 0.000 2.513 413 V HA 0.394 4.518 4.120 0.006 0.000 0.299 413 V C -0.442 175.424 176.094 -0.381 0.000 1.035 413 V CA -0.670 61.361 62.300 -0.448 0.000 0.889 413 V CB 1.880 33.183 31.823 -0.866 0.000 0.988 413 V HN 0.569 nan 8.190 nan 0.000 0.440 414 Q N 3.857 123.439 119.800 -0.364 0.000 2.381 414 Q HA 0.495 4.838 4.340 0.006 0.000 0.263 414 Q C -1.580 174.286 176.000 -0.223 0.000 1.030 414 Q CA -0.378 55.270 55.803 -0.259 0.000 0.772 414 Q CB 1.036 29.714 28.738 -0.101 0.000 1.232 414 Q HN 0.683 nan 8.270 nan 0.000 0.476 415 F N 3.185 123.046 119.950 -0.148 0.000 2.396 415 F HA 0.278 4.809 4.527 0.006 0.000 0.343 415 F C -0.163 175.536 175.800 -0.168 0.000 1.104 415 F CA -1.019 56.893 58.000 -0.147 0.000 1.161 415 F CB 0.910 39.810 39.000 -0.165 0.000 1.146 415 F HN 0.398 nan 8.300 nan 0.000 0.522 416 L N 5.413 126.679 121.223 0.072 0.000 2.264 416 L HA 0.398 4.742 4.340 0.006 0.000 0.287 416 L C -0.075 176.712 176.870 -0.138 0.000 1.039 416 L CA -0.412 54.390 54.840 -0.064 0.000 0.829 416 L CB 1.001 43.034 42.059 -0.044 0.000 1.211 416 L HN 0.391 nan 8.230 nan 0.000 0.427 417 V N 1.530 121.284 119.914 -0.267 0.000 3.177 417 V HA 0.822 4.945 4.120 0.006 0.000 0.319 417 V C -0.492 175.415 176.094 -0.312 0.000 1.125 417 V CA -0.759 61.313 62.300 -0.380 0.000 1.029 417 V CB 2.216 33.528 31.823 -0.852 0.000 1.119 417 V HN 0.722 nan 8.190 nan 0.000 0.452 418 K N 0.370 120.494 120.400 -0.460 0.000 2.575 418 K HA 0.575 4.898 4.320 0.006 0.000 0.279 418 K C -1.989 174.395 176.600 -0.361 0.000 0.969 418 K CA -0.253 55.808 56.287 -0.376 0.000 0.868 418 K CB 2.174 34.392 32.500 -0.470 0.000 1.457 418 K HN 1.171 nan 8.250 nan 0.000 0.426 419 D N 0.426 120.811 120.400 -0.026 0.000 2.895 419 D HA 0.336 4.979 4.640 0.006 0.000 0.320 419 D C 0.396 176.810 176.300 0.190 0.000 1.249 419 D CA -0.215 53.887 54.000 0.170 0.000 0.997 419 D CB 0.510 41.385 40.800 0.126 0.000 1.430 419 D HN 0.431 nan 8.370 nan 0.000 0.558 420 A N 0.056 122.954 122.820 0.129 0.000 1.898 420 A HA -0.080 4.244 4.320 0.006 0.000 0.216 420 A C 2.032 179.621 177.584 0.008 0.000 1.181 420 A CA 2.780 54.848 52.037 0.052 0.000 0.620 420 A CB -1.191 17.784 19.000 -0.041 0.000 0.819 420 A HN 0.706 nan 8.150 nan 0.000 0.442 421 S N -0.574 115.122 115.700 -0.006 0.000 2.474 421 S HA -0.084 4.390 4.470 0.006 0.000 0.235 421 S C 1.304 175.903 174.600 -0.003 0.000 0.997 421 S CA 1.694 59.880 58.200 -0.025 0.000 0.949 421 S CB -0.754 62.432 63.200 -0.024 0.000 0.766 421 S HN 0.820 nan 8.310 nan 0.000 0.517 422 T N -2.932 111.642 114.554 0.034 0.000 3.231 422 T HA 0.359 4.712 4.350 0.006 0.000 0.292 422 T C 1.090 175.857 174.700 0.112 0.000 1.001 422 T CA -0.145 62.006 62.100 0.084 0.000 0.920 422 T CB 0.352 69.314 68.868 0.156 0.000 1.140 422 T HN 0.163 nan 8.240 nan 0.000 0.525 423 Q N 1.507 121.368 119.800 0.102 0.000 2.152 423 Q HA 0.061 4.404 4.340 0.006 0.000 0.206 423 Q C 1.697 177.760 176.000 0.105 0.000 0.985 423 Q CA 1.676 57.562 55.803 0.138 0.000 0.863 423 Q CB -0.614 28.200 28.738 0.127 0.000 0.904 423 Q HN 0.685 nan 8.270 nan 0.000 0.422 424 L N 0.271 121.534 121.223 0.066 0.000 2.416 424 L HA 0.098 4.442 4.340 0.006 0.000 0.216 424 L C 0.568 177.462 176.870 0.040 0.000 1.098 424 L CA -0.001 54.868 54.840 0.049 0.000 0.840 424 L CB -0.504 41.574 42.059 0.032 0.000 0.981 424 L HN 0.260 nan 8.230 nan 0.000 0.462 425 N N -0.431 118.295 118.700 0.043 0.000 2.354 425 N HA -0.138 4.606 4.740 0.006 0.000 0.246 425 N C 0.199 175.721 175.510 0.020 0.000 1.285 425 N CA -0.041 53.027 53.050 0.030 0.000 0.925 425 N CB 0.023 38.535 38.487 0.041 0.000 1.174 425 N HN -0.012 nan 8.380 nan 0.000 0.478 426 N N -0.164 118.534 118.700 -0.004 0.000 2.389 426 N HA 0.017 4.761 4.740 0.006 0.000 0.237 426 N C -1.020 174.442 175.510 -0.079 0.000 1.148 426 N CA -0.315 52.718 53.050 -0.027 0.000 0.854 426 N CB -0.328 38.145 38.487 -0.024 0.000 1.115 426 N HN 0.421 nan 8.380 nan 0.000 0.492 427 N N -0.441 118.191 118.700 -0.114 0.000 2.402 427 N HA 0.283 5.027 4.740 0.006 0.000 0.294 427 N C -0.957 174.294 175.510 -0.432 0.000 1.203 427 N CA -0.152 52.706 53.050 -0.320 0.000 0.838 427 N CB 1.961 40.172 38.487 -0.459 0.000 1.306 427 N HN -0.083 nan 8.380 nan 0.000 0.510 428 T N 0.271 114.431 114.554 -0.657 0.000 2.912 428 T HA 0.617 4.970 4.350 0.006 0.000 0.299 428 T C -1.661 172.510 174.700 -0.882 0.000 1.052 428 T CA -0.408 61.366 62.100 -0.542 0.000 0.996 428 T CB 0.293 68.992 68.868 -0.282 0.000 1.070 428 T HN 0.260 nan 8.240 nan 0.000 0.465 429 Y N 1.962 121.987 120.300 -0.458 0.000 2.393 429 Y HA 0.580 5.133 4.550 0.006 0.000 0.341 429 Y C 0.814 176.436 175.900 -0.464 0.000 0.988 429 Y CA -1.196 56.478 58.100 -0.710 0.000 1.078 429 Y CB 1.307 38.899 38.460 -1.446 0.000 1.203 429 Y HN 0.339 nan 8.280 nan 0.000 0.453 430 R N 1.982 122.404 120.500 -0.129 0.000 2.298 430 R HA 0.526 4.869 4.340 0.006 0.000 0.310 430 R C -1.288 175.092 176.300 0.133 0.000 1.068 430 R CA -0.551 55.554 56.100 0.008 0.000 0.957 430 R CB 0.880 31.214 30.300 0.058 0.000 1.003 430 R HN 0.389 nan 8.270 nan 0.000 0.454 431 V N 5.968 125.888 119.914 0.010 0.000 2.407 431 V HA 0.316 4.440 4.120 0.006 0.000 0.291 431 V C 0.105 176.147 176.094 -0.086 0.000 1.018 431 V CA -0.726 61.588 62.300 0.022 0.000 0.842 431 V CB 1.664 33.420 31.823 -0.112 0.000 0.996 431 V HN 0.596 nan 8.190 nan 0.000 0.426 432 L N 4.928 126.059 121.223 -0.153 0.000 2.379 432 L HA 0.557 4.901 4.340 0.006 0.000 0.269 432 L C -0.420 176.278 176.870 -0.287 0.000 1.084 432 L CA -0.630 53.994 54.840 -0.360 0.000 0.802 432 L CB 1.457 43.087 42.059 -0.714 0.000 1.175 432 L HN 0.483 nan 8.230 nan 0.000 0.448 433 L N 3.012 124.099 121.223 -0.226 0.000 2.488 433 L HA 0.378 4.722 4.340 0.006 0.000 0.250 433 L C -1.435 175.558 176.870 0.205 0.000 1.280 433 L CA -0.030 54.708 54.840 -0.169 0.000 0.929 433 L CB 0.148 41.909 42.059 -0.497 0.000 1.200 433 L HN 0.234 nan 8.230 nan 0.000 0.495 434 Y N 1.116 121.331 120.300 -0.141 0.000 2.417 434 Y HA 0.382 4.936 4.550 0.006 0.000 0.336 434 Y C 1.516 177.380 175.900 -0.060 0.000 0.961 434 Y CA -0.900 57.136 58.100 -0.107 0.000 1.215 434 Y CB 1.323 39.696 38.460 -0.145 0.000 1.120 434 Y HN 0.548 nan 8.280 nan 0.000 0.499 435 T N -2.032 112.594 114.554 0.119 0.000 3.122 435 T HA -0.067 4.287 4.350 0.006 0.000 0.250 435 T C 1.518 176.248 174.700 0.050 0.000 1.067 435 T CA -0.074 62.094 62.100 0.113 0.000 0.966 435 T CB 0.163 69.159 68.868 0.215 0.000 1.002 435 T HN 0.537 nan 8.240 nan 0.000 0.542 436 Q N 2.123 121.886 119.800 -0.061 0.000 2.217 436 Q HA -0.219 4.125 4.340 0.006 0.000 0.209 436 Q C 0.542 176.553 176.000 0.018 0.000 0.988 436 Q CA 1.857 57.587 55.803 -0.122 0.000 0.878 436 Q CB -0.676 27.730 28.738 -0.553 0.000 0.909 436 Q HN 0.518 nan 8.270 nan 0.000 0.424 437 D N -0.289 120.130 120.400 0.032 0.000 2.363 437 D HA 0.235 4.878 4.640 0.006 0.000 0.214 437 D C 0.740 177.082 176.300 0.069 0.000 1.093 437 D CA 0.729 54.767 54.000 0.064 0.000 0.837 437 D CB 0.751 41.587 40.800 0.060 0.000 0.948 437 D HN 0.523 nan 8.370 nan 0.000 0.507 438 G N 1.036 109.882 108.800 0.077 0.000 2.175 438 G HA2 -0.255 3.708 3.960 0.006 0.000 0.244 438 G HA3 -0.255 3.708 3.960 0.006 0.000 0.244 438 G C 0.303 175.256 174.900 0.088 0.000 0.982 438 G CA -0.390 44.761 45.100 0.086 0.000 0.641 438 G HN 0.334 nan 8.290 nan 0.000 0.527 439 L N 1.061 122.332 121.223 0.080 0.000 2.385 439 L HA 0.449 4.793 4.340 0.006 0.000 0.281 439 L C 1.663 178.580 176.870 0.077 0.000 1.106 439 L CA 0.954 55.839 54.840 0.076 0.000 0.856 439 L CB 0.449 42.545 42.059 0.062 0.000 1.186 439 L HN 1.011 nan 8.230 nan 0.000 0.453 440 G N 2.696 111.549 108.800 0.088 0.000 2.160 440 G HA2 -0.322 3.641 3.960 0.006 0.000 0.244 440 G HA3 -0.322 3.641 3.960 0.006 0.000 0.244 440 G C 0.991 175.960 174.900 0.115 0.000 1.022 440 G CA 0.346 45.500 45.100 0.090 0.000 0.741 440 G HN 0.821 nan 8.290 nan 0.000 0.508 441 A N 0.037 122.946 122.820 0.148 0.000 1.972 441 A HA 0.001 4.325 4.320 0.006 0.000 0.219 441 A C 1.881 179.605 177.584 0.233 0.000 1.169 441 A CA 1.849 54.020 52.037 0.222 0.000 0.635 441 A CB -0.199 18.917 19.000 0.194 0.000 0.810 441 A HN 0.494 nan 8.150 nan 0.000 0.446 442 N N -1.316 117.480 118.700 0.159 0.000 2.279 442 N HA 0.100 4.844 4.740 0.006 0.000 0.226 442 N C 0.696 176.245 175.510 0.065 0.000 1.126 442 N CA -0.125 53.004 53.050 0.132 0.000 0.846 442 N CB -0.097 38.446 38.487 0.093 0.000 1.050 442 N HN 0.503 nan 8.380 nan 0.000 0.502 443 F N 0.902 120.770 119.950 -0.137 0.000 2.095 443 F HA -0.115 4.416 4.527 0.006 0.000 0.298 443 F C 1.199 176.789 175.800 -0.351 0.000 1.104 443 F CA 1.583 59.395 58.000 -0.313 0.000 1.232 443 F CB -0.138 38.526 39.000 -0.561 0.000 0.987 443 F HN -0.068 nan 8.300 nan 0.000 0.475 444 F N 0.401 120.351 119.950 0.000 0.000 2.797 444 F HA 0.125 4.656 4.527 0.006 0.000 0.302 444 F C 0.918 176.719 175.800 0.002 0.000 1.130 444 F CA 0.263 58.252 58.000 -0.019 0.000 1.387 444 F CB -0.394 38.653 39.000 0.079 0.000 1.107 444 F HN -0.010 nan 8.300 nan 0.000 0.577 445 N N 0.159 118.936 118.700 0.129 0.000 2.741 445 N HA -0.168 4.576 4.740 0.006 0.000 0.251 445 N C -1.008 174.607 175.510 0.175 0.000 1.112 445 N CA 0.624 53.739 53.050 0.108 0.000 0.750 445 N CB -1.523 36.996 38.487 0.054 0.000 1.119 445 N HN 0.090 nan 8.380 nan 0.000 0.561 446 V N 0.879 120.961 119.914 0.279 0.000 2.488 446 V HA 0.203 4.327 4.120 0.006 0.000 0.293 446 V C 0.296 176.627 176.094 0.395 0.000 1.027 446 V CA -1.060 61.420 62.300 0.300 0.000 0.862 446 V CB 2.262 34.281 31.823 0.326 0.000 1.008 446 V HN -0.074 nan 8.190 nan 0.000 0.428 447 K N 3.006 123.567 120.400 0.268 0.000 2.448 447 K HA 0.365 4.689 4.320 0.006 0.000 0.278 447 K C 0.658 177.383 176.600 0.208 0.000 1.009 447 K CA 0.127 56.563 56.287 0.249 0.000 0.995 447 K CB 0.940 33.526 32.500 0.142 0.000 0.917 447 K HN 0.871 nan 8.250 nan 0.000 0.481 448 A N 2.825 125.725 122.820 0.135 0.000 2.587 448 A HA 0.020 4.344 4.320 0.006 0.000 0.233 448 A C 0.230 177.733 177.584 -0.136 0.000 1.049 448 A CA 0.565 52.445 52.037 -0.262 0.000 0.754 448 A CB 0.080 18.882 19.000 -0.330 0.000 0.977 448 A HN 0.735 nan 8.150 nan 0.000 0.509 449 D N -0.065 120.224 120.400 -0.184 0.000 2.694 449 D HA 0.102 4.746 4.640 0.006 0.000 0.260 449 D C -1.115 175.131 176.300 -0.090 0.000 1.250 449 D CA -0.583 53.365 54.000 -0.086 0.000 0.763 449 D CB 0.867 41.649 40.800 -0.031 0.000 1.311 449 D HN 0.423 nan 8.370 nan 0.000 0.420 450 N N 2.043 120.721 118.700 -0.038 0.000 2.406 450 N HA 0.045 4.789 4.740 0.006 0.000 0.274 450 N C 1.107 176.600 175.510 -0.030 0.000 1.249 450 N CA 0.209 53.260 53.050 0.001 0.000 0.951 450 N CB 0.128 38.638 38.487 0.039 0.000 1.241 450 N HN 0.413 nan 8.380 nan 0.000 0.485 451 L N 2.982 124.139 121.223 -0.111 0.000 2.456 451 L HA -0.086 4.258 4.340 0.006 0.000 0.224 451 L C 1.553 178.285 176.870 -0.231 0.000 1.148 451 L CA 0.529 55.253 54.840 -0.194 0.000 0.825 451 L CB -0.380 41.515 42.059 -0.274 0.000 0.937 451 L HN 0.577 nan 8.230 nan 0.000 0.450 452 H N 0.366 119.405 119.070 -0.050 0.000 2.502 452 H HA 0.007 4.567 4.556 0.006 0.000 0.283 452 H C 1.572 176.879 175.328 -0.035 0.000 1.015 452 H CA 0.939 56.961 56.048 -0.043 0.000 1.298 452 H CB 0.504 30.245 29.762 -0.035 0.000 1.411 452 H HN 0.410 nan 8.280 nan 0.000 0.556 453 K N -0.044 120.396 120.400 0.067 0.000 2.424 453 K HA 0.031 4.355 4.320 0.006 0.000 0.198 453 K C 0.645 177.248 176.600 0.005 0.000 1.190 453 K CA -0.170 56.137 56.287 0.032 0.000 0.935 453 K CB 0.787 33.306 32.500 0.032 0.000 1.087 453 K HN -0.105 nan 8.250 nan 0.000 0.524 454 N N 1.630 120.325 118.700 -0.009 0.000 2.555 454 N HA 0.151 4.895 4.740 0.006 0.000 0.244 454 N C 0.334 175.827 175.510 -0.028 0.000 1.114 454 N CA -0.088 52.954 53.050 -0.014 0.000 0.963 454 N CB 1.174 39.654 38.487 -0.012 0.000 1.276 454 N HN 0.166 nan 8.380 nan 0.000 0.510 455 A N 3.262 126.069 122.820 -0.022 0.000 1.902 455 A HA -0.154 4.170 4.320 0.006 0.000 0.217 455 A C 1.663 179.230 177.584 -0.029 0.000 1.181 455 A CA 1.347 53.365 52.037 -0.031 0.000 0.623 455 A CB -0.162 18.825 19.000 -0.021 0.000 0.818 455 A HN 0.644 nan 8.150 nan 0.000 0.443 456 D N 0.131 120.523 120.400 -0.013 0.000 2.104 456 D HA -0.112 4.532 4.640 0.006 0.000 0.194 456 D C 2.241 178.540 176.300 -0.002 0.000 0.994 456 D CA 1.627 55.625 54.000 -0.004 0.000 0.830 456 D CB -0.341 40.464 40.800 0.008 0.000 0.959 456 D HN 0.455 nan 8.370 nan 0.000 0.452 457 A N 1.070 123.890 122.820 -0.001 0.000 1.930 457 A HA -0.161 4.163 4.320 0.006 0.000 0.217 457 A C 2.191 179.758 177.584 -0.029 0.000 1.175 457 A CA 1.250 53.294 52.037 0.011 0.000 0.627 457 A CB -0.429 18.582 19.000 0.019 0.000 0.815 457 A HN 0.091 nan 8.150 nan 0.000 0.443 458 R N -0.340 120.118 120.500 -0.071 0.000 2.066 458 R HA -0.177 4.167 4.340 0.006 0.000 0.232 458 R C 2.183 178.403 176.300 -0.133 0.000 1.131 458 R CA 1.914 57.933 56.100 -0.136 0.000 0.955 458 R CB -0.189 30.022 30.300 -0.149 0.000 0.851 458 R HN 0.331 nan 8.270 nan 0.000 0.432 459 K N 1.036 121.387 120.400 -0.083 0.000 2.057 459 K HA -0.120 4.204 4.320 0.006 0.000 0.207 459 K C 1.753 178.325 176.600 -0.047 0.000 1.049 459 K CA 1.753 58.001 56.287 -0.065 0.000 0.931 459 K CB 0.019 32.497 32.500 -0.037 0.000 0.714 459 K HN 0.120 nan 8.250 nan 0.000 0.440 460 K N -0.042 120.346 120.400 -0.021 0.000 2.097 460 K HA -0.054 4.269 4.320 0.006 0.000 0.206 460 K C 2.002 178.609 176.600 0.011 0.000 1.049 460 K CA 1.489 57.787 56.287 0.018 0.000 0.933 460 K CB -0.132 32.401 32.500 0.054 0.000 0.717 460 K HN 0.140 nan 8.250 nan 0.000 0.442 461 L N 0.551 121.739 121.223 -0.059 0.000 2.156 461 L HA -0.134 4.210 4.340 0.006 0.000 0.208 461 L C 2.108 178.849 176.870 -0.215 0.000 1.095 461 L CA 1.088 55.839 54.840 -0.149 0.000 0.770 461 L CB -0.299 41.594 42.059 -0.277 0.000 0.914 461 L HN 0.201 nan 8.230 nan 0.000 0.439 462 E N 0.241 120.304 120.200 -0.228 0.000 2.077 462 E HA -0.220 4.133 4.350 0.006 0.000 0.193 462 E C 1.726 178.292 176.600 -0.057 0.000 0.989 462 E CA 1.396 57.679 56.400 -0.194 0.000 0.800 462 E CB 0.028 29.631 29.700 -0.163 0.000 0.746 462 E HN 0.439 nan 8.360 nan 0.000 0.452 463 D N -0.011 120.380 120.400 -0.015 0.000 2.117 463 D HA -0.092 4.552 4.640 0.006 0.000 0.197 463 D C 2.072 178.420 176.300 0.080 0.000 0.987 463 D CA 0.894 54.911 54.000 0.028 0.000 0.829 463 D CB -0.310 40.509 40.800 0.032 0.000 0.961 463 D HN -0.029 nan 8.370 nan 0.000 0.460 464 S N 0.633 116.410 115.700 0.128 0.000 2.370 464 S HA -0.157 4.316 4.470 0.006 0.000 0.226 464 S C 2.124 176.898 174.600 0.289 0.000 1.033 464 S CA 1.149 59.492 58.200 0.238 0.000 1.011 464 S CB -0.257 63.171 63.200 0.380 0.000 0.852 464 S HN 0.377 nan 8.310 nan 0.000 0.457 465 A N 1.617 124.616 122.820 0.298 0.000 1.908 465 A HA -0.179 4.145 4.320 0.006 0.000 0.218 465 A C 2.018 179.728 177.584 0.210 0.000 1.181 465 A CA 1.554 53.812 52.037 0.369 0.000 0.627 465 A CB -0.567 18.610 19.000 0.296 0.000 0.818 465 A HN 0.560 nan 8.150 nan 0.000 0.445 466 E N -0.840 119.432 120.200 0.120 0.000 2.110 466 E HA -0.165 4.189 4.350 0.006 0.000 0.193 466 E C 1.856 178.491 176.600 0.058 0.000 0.988 466 E CA 1.040 57.485 56.400 0.075 0.000 0.804 466 E CB -0.220 29.505 29.700 0.040 0.000 0.745 466 E HN 0.450 nan 8.360 nan 0.000 0.458 467 L N 0.516 121.775 121.223 0.061 0.000 2.056 467 L HA -0.158 4.185 4.340 0.006 0.000 0.207 467 L C 2.189 179.062 176.870 0.005 0.000 1.078 467 L CA 1.339 56.188 54.840 0.015 0.000 0.749 467 L CB -0.302 41.770 42.059 0.021 0.000 0.901 467 L HN 0.122 nan 8.230 nan 0.000 0.433 468 L N -1.265 119.997 121.223 0.066 0.000 2.093 468 L HA -0.179 4.164 4.340 0.006 0.000 0.208 468 L C 2.199 179.076 176.870 0.010 0.000 1.085 468 L CA 1.708 56.566 54.840 0.029 0.000 0.755 468 L CB -0.845 41.255 42.059 0.068 0.000 0.904 468 L HN 0.424 nan 8.230 nan 0.000 0.435 469 T N -3.549 111.040 114.554 0.058 0.000 3.129 469 T HA -0.020 4.334 4.350 0.006 0.000 0.251 469 T C 0.799 175.524 174.700 0.041 0.000 1.117 469 T CA -0.216 61.924 62.100 0.067 0.000 1.034 469 T CB -0.077 68.853 68.868 0.102 0.000 0.968 469 T HN 0.079 nan 8.240 nan 0.000 0.526 470 K N 1.246 121.648 120.400 0.002 0.000 2.350 470 K HA 0.239 4.563 4.320 0.006 0.000 0.279 470 K C -0.189 176.377 176.600 -0.057 0.000 1.027 470 K CA -0.885 55.397 56.287 -0.009 0.000 0.969 470 K CB 0.175 32.653 32.500 -0.037 0.000 0.954 470 K HN 0.198 nan 8.250 nan 0.000 0.474 471 F N 5.080 124.948 119.950 -0.137 0.000 2.629 471 F HA -0.101 4.430 4.527 0.006 0.000 0.369 471 F C 0.857 176.508 175.800 -0.249 0.000 1.125 471 F CA 1.039 58.917 58.000 -0.202 0.000 1.330 471 F CB 0.082 38.995 39.000 -0.145 0.000 1.071 471 F HN 0.960 nan 8.300 nan 0.000 0.595 472 N N 1.549 119.307 118.700 -1.570 0.000 2.936 472 N HA -0.241 4.503 4.740 0.006 0.000 0.236 472 N C -0.450 174.560 175.510 -0.834 0.000 0.930 472 N CA 1.180 53.465 53.050 -1.274 0.000 0.966 472 N CB -1.253 36.552 38.487 -1.137 0.000 1.090 472 N HN 0.472 nan 8.380 nan 0.000 0.592 473 S N 0.185 115.424 115.700 -0.768 0.000 2.513 473 S HA 0.543 5.017 4.470 0.006 0.000 0.276 473 S C -0.448 173.732 174.600 -0.700 0.000 1.254 473 S CA -0.208 57.683 58.200 -0.514 0.000 1.053 473 S CB 0.669 63.692 63.200 -0.295 0.000 0.958 473 S HN 0.213 nan 8.310 nan 0.000 0.491 474 Y N 0.712 120.941 120.300 -0.119 0.000 2.602 474 Y HA 0.629 5.183 4.550 0.006 0.000 0.342 474 Y C -0.119 175.708 175.900 -0.122 0.000 1.029 474 Y CA -1.042 57.026 58.100 -0.053 0.000 1.080 474 Y CB 1.216 39.661 38.460 -0.026 0.000 1.284 474 Y HN 0.260 nan 8.280 nan 0.000 0.485 475 V N 1.243 121.098 119.914 -0.099 0.000 2.555 475 V HA 0.326 4.450 4.120 0.006 0.000 0.302 475 V C -1.266 174.590 176.094 -0.396 0.000 1.038 475 V CA -0.720 61.406 62.300 -0.290 0.000 0.887 475 V CB 1.795 33.341 31.823 -0.462 0.000 0.991 475 V HN 0.720 nan 8.190 nan 0.000 0.434 476 D N 3.504 123.783 120.400 -0.201 0.000 2.453 476 D HA 0.723 5.367 4.640 0.006 0.000 0.238 476 D C -0.400 175.847 176.300 -0.089 0.000 1.088 476 D CA 0.033 53.945 54.000 -0.147 0.000 0.854 476 D CB 1.489 42.256 40.800 -0.055 0.000 1.076 476 D HN 0.837 nan 8.370 nan 0.000 0.533 477 A N 2.614 125.377 122.820 -0.094 0.000 2.566 477 A HA 0.689 5.013 4.320 0.006 0.000 0.292 477 A C -1.226 176.375 177.584 0.028 0.000 1.112 477 A CA -0.688 51.361 52.037 0.020 0.000 0.707 477 A CB 1.541 20.605 19.000 0.107 0.000 1.302 477 A HN 0.303 nan 8.150 nan 0.000 0.409 478 V N 0.902 120.832 119.914 0.027 0.000 2.539 478 V HA 0.625 4.749 4.120 0.006 0.000 0.292 478 V C -0.051 176.063 176.094 0.033 0.000 1.045 478 V CA -0.126 62.149 62.300 -0.043 0.000 0.945 478 V CB 1.344 33.032 31.823 -0.225 0.000 0.993 478 V HN 1.229 nan 8.190 nan 0.000 0.464 479 V N 1.750 121.703 119.914 0.064 0.000 2.962 479 V HA 0.744 4.868 4.120 0.006 0.000 0.313 479 V C -0.766 175.448 176.094 0.199 0.000 1.099 479 V CA -0.823 61.561 62.300 0.140 0.000 0.971 479 V CB 1.962 33.884 31.823 0.165 0.000 1.028 479 V HN 0.910 nan 8.190 nan 0.000 0.430 480 E N 2.343 122.658 120.200 0.192 0.000 2.176 480 E HA 0.463 4.817 4.350 0.006 0.000 0.267 480 E C -0.433 176.273 176.600 0.176 0.000 0.893 480 E CA -0.887 55.615 56.400 0.170 0.000 0.761 480 E CB 1.800 31.550 29.700 0.084 0.000 1.133 480 E HN 0.805 nan 8.360 nan 0.000 0.409 481 R N 4.107 124.714 120.500 0.179 0.000 2.347 481 R HA 0.220 4.564 4.340 0.006 0.000 0.304 481 R C -0.623 175.628 176.300 -0.083 0.000 1.072 481 R CA 0.004 56.063 56.100 -0.068 0.000 0.980 481 R CB 0.551 30.830 30.300 -0.036 0.000 0.986 481 R HN 0.499 nan 8.270 nan 0.000 0.448 482 R N 3.638 124.058 120.500 -0.133 0.000 2.510 482 R HA 0.062 4.406 4.340 0.006 0.000 0.294 482 R C -0.930 175.330 176.300 -0.066 0.000 1.056 482 R CA -0.581 55.481 56.100 -0.063 0.000 0.918 482 R CB 0.870 31.164 30.300 -0.010 0.000 1.187 482 R HN 0.874 nan 8.270 nan 0.000 0.437 483 N N 2.844 121.495 118.700 -0.081 0.000 2.705 483 N HA -0.222 4.522 4.740 0.006 0.000 0.255 483 N C 0.517 175.864 175.510 -0.271 0.000 1.008 483 N CA 1.894 54.888 53.050 -0.093 0.000 0.742 483 N CB -0.900 37.601 38.487 0.023 0.000 0.906 483 N HN 1.058 nan 8.380 nan 0.000 0.541 484 G N -2.128 106.430 108.800 -0.403 0.000 2.184 484 G HA2 -0.312 3.652 3.960 0.006 0.000 0.264 484 G HA3 -0.312 3.652 3.960 0.006 0.000 0.264 484 G C 0.130 174.465 174.900 -0.942 0.000 0.975 484 G CA 0.589 45.289 45.100 -0.665 0.000 0.642 484 G HN 0.491 nan 8.290 nan 0.000 0.536 485 F N -1.029 118.693 119.950 -0.379 0.000 2.579 485 F HA 0.722 5.252 4.527 0.006 0.000 0.324 485 F C 0.144 175.657 175.800 -0.479 0.000 1.058 485 F CA -1.423 56.358 58.000 -0.365 0.000 0.944 485 F CB 1.393 40.251 39.000 -0.237 0.000 1.245 485 F HN -0.028 nan 8.300 nan 0.000 0.477 486 Y N 2.288 122.620 120.300 0.052 0.000 2.331 486 Y HA 0.557 5.111 4.550 0.006 0.000 0.338 486 Y C -0.798 175.080 175.900 -0.036 0.000 0.976 486 Y CA -0.866 57.220 58.100 -0.023 0.000 1.137 486 Y CB 1.182 39.598 38.460 -0.072 0.000 1.172 486 Y HN 0.225 nan 8.280 nan 0.000 0.478 487 L N 4.682 125.970 121.223 0.108 0.000 2.322 487 L HA 0.464 4.808 4.340 0.006 0.000 0.281 487 L C -0.261 176.637 176.870 0.047 0.000 1.014 487 L CA -0.467 54.377 54.840 0.006 0.000 0.815 487 L CB 1.310 43.351 42.059 -0.030 0.000 1.247 487 L HN 0.550 nan 8.230 nan 0.000 0.421 488 I N 4.025 124.595 120.570 -0.001 0.000 2.692 488 I HA 0.217 4.391 4.170 0.006 0.000 0.284 488 I C 0.225 176.361 176.117 0.031 0.000 1.159 488 I CA 0.199 61.508 61.300 0.014 0.000 1.423 488 I CB 0.321 38.262 38.000 -0.098 0.000 1.380 488 I HN 0.670 nan 8.210 nan 0.000 0.580 489 K N 3.342 123.787 120.400 0.075 0.000 2.575 489 K HA 0.322 4.646 4.320 0.006 0.000 0.279 489 K C -1.108 175.569 176.600 0.128 0.000 0.969 489 K CA -0.828 55.516 56.287 0.095 0.000 0.868 489 K CB 1.502 34.054 32.500 0.087 0.000 1.457 489 K HN 0.444 nan 8.250 nan 0.000 0.426 490 D N 0.239 120.723 120.400 0.141 0.000 2.701 490 D HA -0.135 4.509 4.640 0.006 0.000 0.235 490 D C -1.038 175.352 176.300 0.151 0.000 1.155 490 D CA 1.616 55.711 54.000 0.159 0.000 0.649 490 D CB -1.278 39.680 40.800 0.263 0.000 1.050 490 D HN 0.672 nan 8.370 nan 0.000 0.425 491 T N 0.115 114.760 114.554 0.152 0.000 2.916 491 T HA 0.597 4.951 4.350 0.006 0.000 0.298 491 T C 0.039 174.777 174.700 0.064 0.000 1.031 491 T CA -0.839 61.347 62.100 0.144 0.000 0.993 491 T CB 2.661 71.682 68.868 0.254 0.000 1.045 491 T HN -0.047 nan 8.240 nan 0.000 0.454 492 K N 1.813 122.140 120.400 -0.122 0.000 2.498 492 K HA 0.536 4.860 4.320 0.006 0.000 0.254 492 K C -0.823 175.526 176.600 -0.419 0.000 0.933 492 K CA -0.845 55.247 56.287 -0.325 0.000 0.806 492 K CB 2.412 34.819 32.500 -0.156 0.000 1.301 492 K HN 0.390 nan 8.250 nan 0.000 0.432 493 L N 3.402 124.263 121.223 -0.604 0.000 2.483 493 L HA 0.154 4.498 4.340 0.006 0.000 0.275 493 L C 1.076 177.816 176.870 -0.217 0.000 1.220 493 L CA 0.283 54.893 54.840 -0.383 0.000 0.833 493 L CB 0.261 42.129 42.059 -0.318 0.000 1.102 493 L HN 0.717 nan 8.230 nan 0.000 0.490 494 I N -1.853 118.604 120.570 -0.190 0.000 4.050 494 I HA 0.267 4.441 4.170 0.006 0.000 0.327 494 I C -0.446 175.326 176.117 -0.575 0.000 1.473 494 I CA -0.462 60.633 61.300 -0.342 0.000 1.124 494 I CB 0.119 37.875 38.000 -0.407 0.000 1.129 494 I HN 0.345 nan 8.210 nan 0.000 0.428 495 Y N 0.000 120.258 120.300 -0.071 0.000 2.660 495 Y HA 0.000 4.554 4.550 0.006 0.000 0.201 495 Y CA 0.000 58.075 58.100 -0.043 0.000 1.940 495 Y CB 0.000 38.425 38.460 -0.059 0.000 1.050 495 Y HN 0.000 nan 8.280 nan 0.000 0.758