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 3k6v_1_A DATA FIRST_RESID 41 DATA SEQUENCE EVLTVFHAGS LSVPFEELEA EFEAQHPGVD VQREAAGSAQ SVRKITELGK DATA SEQUENCE KADVLASADY ALIPSLMVPE YADWYAAFAR NQMILAYTNE SKYGDEINTD DATA SEQUENCE NWYEILRRPD VRYGFSNPND DPAGYRSQMV TQLAESYYND DMIYDDLMLA DATA SEQUENCE NTGMTLTTEE NGTALIHVPA SEEISPNTSK IMLRSMEVEL SSALETGEID DATA SEQUENCE YLYIYRSVAE QHGFEYVALP PAIDLSSLEY ADNYSKVQVE MVNGEVVTGS DATA SEQUENCE PIVYGVTIPN NAENSELATE FVALLLGETG QQIFIENGQP PIVPAIAEGK DATA SEQUENCE DSMPEELQAL VV 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 41 E HA 0.000 nan 4.350 nan 0.000 0.291 41 E C 0.000 176.616 176.600 0.026 0.000 1.382 41 E CA 0.000 56.413 56.400 0.022 0.000 0.976 41 E CB 0.000 29.712 29.700 0.020 0.000 0.812 42 V N 1.012 120.936 119.914 0.016 0.000 2.555 42 V HA 0.498 4.620 4.120 0.002 0.000 0.302 42 V C -0.963 175.122 176.094 -0.014 0.000 1.038 42 V CA -0.833 61.472 62.300 0.008 0.000 0.887 42 V CB 1.531 33.355 31.823 0.002 0.000 0.991 42 V HN 0.593 nan 8.190 nan 0.000 0.434 43 L N 4.222 125.424 121.223 -0.035 0.000 2.319 43 L HA 0.621 4.962 4.340 0.002 0.000 0.281 43 L C 0.089 176.865 176.870 -0.157 0.000 1.005 43 L CA 0.410 55.181 54.840 -0.115 0.000 0.828 43 L CB 1.847 43.805 42.059 -0.169 0.000 1.227 43 L HN 0.713 nan 8.230 nan 0.000 0.415 44 T N 4.558 119.009 114.554 -0.173 0.000 2.728 44 T HA 0.526 4.877 4.350 0.002 0.000 0.296 44 T C -0.465 174.072 174.700 -0.272 0.000 0.940 44 T CA -0.285 61.704 62.100 -0.184 0.000 1.013 44 T CB 0.903 69.647 68.868 -0.207 0.000 0.912 44 T HN 0.307 nan 8.240 nan 0.000 0.484 45 V N 5.230 125.059 119.914 -0.141 0.000 2.407 45 V HA 0.440 4.561 4.120 0.002 0.000 0.291 45 V C -0.861 175.385 176.094 0.254 0.000 1.018 45 V CA -0.992 61.284 62.300 -0.040 0.000 0.842 45 V CB 0.928 32.722 31.823 -0.048 0.000 0.996 45 V HN 0.693 nan 8.190 nan 0.000 0.426 46 F N 4.989 124.962 119.950 0.039 0.000 2.405 46 F HA 0.643 5.171 4.527 0.002 0.000 0.355 46 F C 0.440 176.261 175.800 0.035 0.000 1.121 46 F CA -1.086 56.901 58.000 -0.022 0.000 1.112 46 F CB 0.642 39.615 39.000 -0.044 0.000 1.126 46 F HN 0.788 nan 8.300 nan 0.000 0.481 47 H N -0.103 119.038 119.070 0.117 0.000 2.895 47 H HA 0.812 5.370 4.556 0.003 0.000 0.373 47 H C -0.759 174.524 175.328 -0.075 0.000 1.174 47 H CA -1.467 54.541 56.048 -0.066 0.000 1.144 47 H CB 0.845 30.359 29.762 -0.412 0.000 1.793 47 H HN 0.696 nan 8.280 nan 0.000 0.551 48 A N 1.351 124.210 122.820 0.066 0.000 2.561 48 A HA 0.313 4.635 4.320 0.002 0.000 0.234 48 A C 1.781 179.425 177.584 0.101 0.000 1.055 48 A CA 0.371 52.447 52.037 0.065 0.000 0.756 48 A CB -0.606 18.481 19.000 0.145 0.000 0.986 48 A HN 1.140 nan 8.150 nan 0.000 0.505 49 G N 1.021 109.844 108.800 0.038 0.000 2.469 49 G HA2 -0.279 3.683 3.960 0.002 0.000 0.219 49 G HA3 -0.279 3.683 3.960 0.002 0.000 0.219 49 G C 1.742 176.699 174.900 0.095 0.000 1.150 49 G CA 1.573 46.705 45.100 0.053 0.000 0.763 49 G HN 1.445 nan 8.290 nan 0.000 0.561 50 S N 0.062 115.824 115.700 0.103 0.000 2.507 50 S HA 0.128 4.599 4.470 0.002 0.000 0.235 50 S C 1.933 176.565 174.600 0.053 0.000 0.988 50 S CA 0.554 58.819 58.200 0.108 0.000 0.944 50 S CB -0.172 63.122 63.200 0.157 0.000 0.762 50 S HN 0.282 nan 8.310 nan 0.000 0.526 51 L N 1.142 122.368 121.223 0.005 0.000 2.611 51 L HA 0.225 4.566 4.340 0.002 0.000 0.229 51 L C 2.161 178.896 176.870 -0.224 0.000 1.137 51 L CA -0.070 54.645 54.840 -0.209 0.000 0.901 51 L CB -0.297 41.452 42.059 -0.516 0.000 1.098 51 L HN 0.267 nan 8.230 nan 0.000 0.456 52 S N -0.066 115.620 115.700 -0.024 0.000 2.348 52 S HA -0.163 4.309 4.470 0.002 0.000 0.221 52 S C 2.055 176.656 174.600 0.002 0.000 1.033 52 S CA 1.413 59.649 58.200 0.059 0.000 1.010 52 S CB -0.095 63.191 63.200 0.143 0.000 0.891 52 S HN 0.224 nan 8.310 nan 0.000 0.442 53 V N 3.319 123.212 119.914 -0.035 0.000 2.261 53 V HA -0.118 4.003 4.120 0.002 0.000 0.246 53 V C -0.579 175.458 176.094 -0.095 0.000 1.047 53 V CA 1.772 64.037 62.300 -0.058 0.000 1.015 53 V CB -1.904 29.873 31.823 -0.076 0.000 0.642 53 V HN 0.396 nan 8.190 nan 0.000 0.446 54 P HA -0.133 nan 4.420 nan 0.000 0.217 54 P C 1.642 178.914 177.300 -0.047 0.000 1.150 54 P CA 1.567 64.488 63.100 -0.297 0.000 0.832 54 P CB -0.145 30.990 31.700 -0.942 0.000 0.787 55 F N 0.758 120.571 119.950 -0.229 0.000 2.325 55 F HA -0.027 4.501 4.527 0.002 0.000 0.299 55 F C 2.367 178.142 175.800 -0.043 0.000 1.090 55 F CA 0.814 58.732 58.000 -0.136 0.000 1.392 55 F CB -0.927 37.831 39.000 -0.403 0.000 1.053 55 F HN -0.030 nan 8.300 nan 0.000 0.521 56 E N 0.005 120.268 120.200 0.104 0.000 2.077 56 E HA -0.213 4.138 4.350 0.002 0.000 0.193 56 E C 2.025 178.658 176.600 0.054 0.000 0.989 56 E CA 1.493 57.941 56.400 0.081 0.000 0.800 56 E CB -0.175 29.557 29.700 0.053 0.000 0.746 56 E HN 0.485 nan 8.360 nan 0.000 0.452 57 E N 0.471 120.677 120.200 0.011 0.000 2.106 57 E HA -0.150 4.201 4.350 0.002 0.000 0.192 57 E C 2.169 178.770 176.600 0.001 0.000 0.984 57 E CA 0.583 56.980 56.400 -0.005 0.000 0.806 57 E CB 0.014 29.689 29.700 -0.041 0.000 0.750 57 E HN 0.221 nan 8.360 nan 0.000 0.458 58 L N 0.924 122.126 121.223 -0.035 0.000 2.056 58 L HA -0.193 4.149 4.340 0.002 0.000 0.207 58 L C 2.687 179.632 176.870 0.126 0.000 1.078 58 L CA 1.229 56.021 54.840 -0.081 0.000 0.749 58 L CB -0.316 41.520 42.059 -0.372 0.000 0.901 58 L HN 0.179 nan 8.230 nan 0.000 0.433 59 E N 0.471 120.790 120.200 0.199 0.000 2.058 59 E HA -0.292 4.060 4.350 0.002 0.000 0.194 59 E C 2.171 178.904 176.600 0.222 0.000 0.997 59 E CA 1.462 58.018 56.400 0.260 0.000 0.801 59 E CB -0.036 29.771 29.700 0.179 0.000 0.746 59 E HN 0.456 nan 8.360 nan 0.000 0.450 60 A N 0.860 123.763 122.820 0.138 0.000 1.877 60 A HA -0.237 4.085 4.320 0.002 0.000 0.216 60 A C 2.092 179.738 177.584 0.103 0.000 1.186 60 A CA 1.879 53.977 52.037 0.101 0.000 0.620 60 A CB -0.665 18.371 19.000 0.060 0.000 0.822 60 A HN 0.367 nan 8.150 nan 0.000 0.443 61 E N -0.954 119.307 120.200 0.103 0.000 2.072 61 E HA -0.145 4.207 4.350 0.002 0.000 0.191 61 E C 1.634 178.322 176.600 0.146 0.000 0.985 61 E CA 1.270 57.722 56.400 0.086 0.000 0.801 61 E CB -0.459 29.272 29.700 0.053 0.000 0.750 61 E HN 0.526 nan 8.360 nan 0.000 0.452 62 F N 1.349 121.351 119.950 0.086 0.000 2.146 62 F HA -0.043 4.485 4.527 0.002 0.000 0.298 62 F C 1.920 177.851 175.800 0.217 0.000 1.096 62 F CA 1.658 59.771 58.000 0.189 0.000 1.275 62 F CB -0.009 39.154 39.000 0.271 0.000 1.008 62 F HN 0.068 nan 8.300 nan 0.000 0.480 63 E N -0.246 120.081 120.200 0.211 0.000 2.208 63 E HA -0.128 4.223 4.350 0.002 0.000 0.193 63 E C 2.282 178.887 176.600 0.008 0.000 0.988 63 E CA 0.751 57.206 56.400 0.092 0.000 0.828 63 E CB -0.282 29.492 29.700 0.124 0.000 0.763 63 E HN 0.466 nan 8.360 nan 0.000 0.478 64 A N 0.978 123.802 122.820 0.007 0.000 1.969 64 A HA -0.187 4.135 4.320 0.002 0.000 0.218 64 A C 1.968 179.490 177.584 -0.105 0.000 1.169 64 A CA 1.087 53.104 52.037 -0.033 0.000 0.635 64 A CB -0.153 18.839 19.000 -0.014 0.000 0.810 64 A HN 0.148 nan 8.150 nan 0.000 0.445 65 Q N -1.338 118.359 119.800 -0.172 0.000 2.269 65 Q HA -0.010 4.332 4.340 0.002 0.000 0.201 65 Q C -0.354 175.265 176.000 -0.635 0.000 0.946 65 Q CA 0.631 56.211 55.803 -0.371 0.000 0.877 65 Q CB 0.165 28.662 28.738 -0.401 0.000 0.963 65 Q HN 0.856 nan 8.270 nan 0.000 0.472 66 H N -0.812 118.075 119.070 -0.306 0.000 2.791 66 H HA 0.159 4.716 4.556 0.003 0.000 0.272 66 H C -1.976 173.251 175.328 -0.169 0.000 1.188 66 H CA -1.910 53.961 56.048 -0.296 0.000 1.436 66 H CB 1.348 30.791 29.762 -0.532 0.000 1.467 66 H HN -0.002 nan 8.280 nan 0.000 0.500 67 P HA -0.175 nan 4.420 nan 0.000 0.214 67 P C 1.781 179.084 177.300 0.006 0.000 1.163 67 P CA 1.672 64.760 63.100 -0.019 0.000 0.889 67 P CB 0.260 31.945 31.700 -0.025 0.000 0.790 68 G N -1.160 107.648 108.800 0.013 0.000 2.744 68 G HA2 0.021 3.983 3.960 0.002 0.000 0.211 68 G HA3 0.021 3.983 3.960 0.002 0.000 0.211 68 G C 0.312 175.230 174.900 0.030 0.000 1.143 68 G CA 0.013 45.125 45.100 0.019 0.000 0.788 68 G HN 0.176 nan 8.290 nan 0.000 0.534 69 V N 1.143 121.081 119.914 0.040 0.000 2.530 69 V HA 0.241 4.363 4.120 0.002 0.000 0.282 69 V C -0.592 175.552 176.094 0.082 0.000 1.048 69 V CA -0.596 61.744 62.300 0.066 0.000 0.997 69 V CB 1.661 33.533 31.823 0.082 0.000 0.987 69 V HN 0.186 nan 8.190 nan 0.000 0.477 70 D N 4.274 124.717 120.400 0.072 0.000 2.460 70 D HA 0.291 4.932 4.640 0.002 0.000 0.232 70 D C -0.507 175.828 176.300 0.059 0.000 1.079 70 D CA -0.285 53.753 54.000 0.064 0.000 0.864 70 D CB 1.451 42.276 40.800 0.042 0.000 1.048 70 D HN 0.237 nan 8.370 nan 0.000 0.523 71 V N 4.914 124.876 119.914 0.079 0.000 2.439 71 V HA 0.155 4.277 4.120 0.002 0.000 0.271 71 V C 0.391 176.498 176.094 0.021 0.000 1.040 71 V CA -0.048 62.265 62.300 0.022 0.000 1.002 71 V CB 0.823 32.669 31.823 0.038 0.000 1.000 71 V HN 0.473 nan 8.190 nan 0.000 0.477 72 Q N 5.685 125.483 119.800 -0.003 0.000 2.462 72 Q HA 0.431 4.773 4.340 0.002 0.000 0.247 72 Q C -0.374 175.665 176.000 0.065 0.000 1.044 72 Q CA -0.384 55.441 55.803 0.036 0.000 0.803 72 Q CB 1.642 30.401 28.738 0.034 0.000 1.190 72 Q HN 0.638 nan 8.270 nan 0.000 0.507 73 R N 1.382 121.952 120.500 0.116 0.000 2.410 73 R HA 0.281 4.622 4.340 0.002 0.000 0.288 73 R C -0.326 176.054 176.300 0.132 0.000 1.051 73 R CA -0.133 56.090 56.100 0.205 0.000 1.021 73 R CB 1.059 31.583 30.300 0.373 0.000 1.032 73 R HN 0.459 nan 8.270 nan 0.000 0.481 74 E N 1.160 121.414 120.200 0.090 0.000 2.185 74 E HA 0.329 4.681 4.350 0.002 0.000 0.261 74 E C -1.172 175.209 176.600 -0.364 0.000 0.879 74 E CA -0.638 55.711 56.400 -0.084 0.000 0.756 74 E CB 2.112 31.755 29.700 -0.095 0.000 1.152 74 E HN 0.596 nan 8.360 nan 0.000 0.416 75 A N 2.584 125.174 122.820 -0.383 0.000 2.290 75 A HA 0.833 5.154 4.320 0.002 0.000 0.310 75 A C -0.432 176.992 177.584 -0.267 0.000 1.202 75 A CA -0.056 51.697 52.037 -0.473 0.000 0.837 75 A CB 0.916 19.762 19.000 -0.256 0.000 1.139 75 A HN 0.666 nan 8.150 nan 0.000 0.509 76 A N 1.472 124.152 122.820 -0.234 0.000 2.515 76 A HA 0.822 5.144 4.320 0.002 0.000 0.299 76 A C 0.270 177.795 177.584 -0.099 0.000 1.179 76 A CA -0.145 51.798 52.037 -0.156 0.000 0.656 76 A CB 0.079 18.961 19.000 -0.196 0.000 1.306 76 A HN 2.018 nan 8.150 nan 0.000 0.459 77 G N -0.172 108.584 108.800 -0.074 0.000 2.544 77 G HA2 0.428 4.390 3.960 0.002 0.000 0.242 77 G HA3 0.428 4.390 3.960 0.002 0.000 0.242 77 G C 0.861 175.735 174.900 -0.044 0.000 1.247 77 G CA 0.599 45.673 45.100 -0.043 0.000 0.840 77 G HN 0.865 nan 8.290 nan 0.000 0.578 78 S N 1.408 117.096 115.700 -0.019 0.000 2.353 78 S HA -0.182 4.290 4.470 0.002 0.000 0.222 78 S C 2.838 177.422 174.600 -0.028 0.000 1.035 78 S CA 1.496 59.691 58.200 -0.008 0.000 1.025 78 S CB -0.403 62.797 63.200 -0.000 0.000 0.902 78 S HN 0.860 nan 8.310 nan 0.000 0.440 79 A N 1.143 123.940 122.820 -0.038 0.000 1.933 79 A HA -0.184 4.137 4.320 0.002 0.000 0.218 79 A C 2.123 179.671 177.584 -0.059 0.000 1.175 79 A CA 1.941 53.949 52.037 -0.047 0.000 0.628 79 A CB -0.748 18.226 19.000 -0.043 0.000 0.814 79 A HN 0.455 nan 8.150 nan 0.000 0.444 80 Q N 0.312 120.072 119.800 -0.068 0.000 2.084 80 Q HA -0.107 4.234 4.340 0.002 0.000 0.202 80 Q C 2.146 178.069 176.000 -0.127 0.000 0.978 80 Q CA 2.285 58.031 55.803 -0.095 0.000 0.844 80 Q CB -0.494 28.184 28.738 -0.100 0.000 0.898 80 Q HN 0.537 nan 8.270 nan 0.000 0.426 81 S N -0.831 114.800 115.700 -0.116 0.000 2.368 81 S HA -0.119 4.352 4.470 0.002 0.000 0.225 81 S C 1.884 176.472 174.600 -0.019 0.000 1.030 81 S CA 1.260 59.392 58.200 -0.115 0.000 0.999 81 S CB -0.357 62.819 63.200 -0.040 0.000 0.844 81 S HN 0.278 nan 8.310 nan 0.000 0.459 82 V N 1.865 121.765 119.914 -0.022 0.000 2.358 82 V HA -0.123 3.998 4.120 0.002 0.000 0.246 82 V C 2.404 178.452 176.094 -0.076 0.000 1.047 82 V CA 1.537 63.819 62.300 -0.031 0.000 1.035 82 V CB -0.563 31.233 31.823 -0.046 0.000 0.658 82 V HN 0.374 nan 8.190 nan 0.000 0.452 83 R N -0.048 120.400 120.500 -0.085 0.000 2.152 83 R HA -0.144 4.198 4.340 0.002 0.000 0.232 83 R C 2.348 178.584 176.300 -0.106 0.000 1.117 83 R CA 1.077 57.118 56.100 -0.099 0.000 0.981 83 R CB -0.277 29.973 30.300 -0.082 0.000 0.870 83 R HN 0.524 nan 8.270 nan 0.000 0.451 84 K N 0.373 120.713 120.400 -0.101 0.000 2.063 84 K HA -0.147 4.175 4.320 0.002 0.000 0.208 84 K C 1.964 178.557 176.600 -0.012 0.000 1.048 84 K CA 1.406 57.646 56.287 -0.077 0.000 0.928 84 K CB -0.076 32.310 32.500 -0.190 0.000 0.713 84 K HN 0.194 nan 8.250 nan 0.000 0.442 85 I N 0.220 120.767 120.570 -0.039 0.000 2.339 85 I HA -0.175 3.996 4.170 0.002 0.000 0.245 85 I C 2.460 178.242 176.117 -0.557 0.000 1.096 85 I CA 1.235 62.423 61.300 -0.186 0.000 1.408 85 I CB -0.307 37.596 38.000 -0.162 0.000 1.092 85 I HN 0.227 nan 8.210 nan 0.000 0.423 86 T N -2.720 111.510 114.554 -0.540 0.000 3.067 86 T HA 0.102 4.453 4.350 0.002 0.000 0.261 86 T C 1.441 175.981 174.700 -0.265 0.000 1.110 86 T CA 0.654 62.356 62.100 -0.662 0.000 1.113 86 T CB 0.166 68.833 68.868 -0.336 0.000 0.917 86 T HN 0.212 nan 8.240 nan 0.000 0.499 87 E N 0.439 120.539 120.200 -0.167 0.000 2.475 87 E HA 0.334 4.686 4.350 0.002 0.000 0.205 87 E C 1.805 178.377 176.600 -0.046 0.000 0.822 87 E CA 0.125 56.483 56.400 -0.070 0.000 1.240 87 E CB 0.098 29.764 29.700 -0.057 0.000 1.222 87 E HN 0.392 nan 8.360 nan 0.000 0.581 88 L N 0.453 121.642 121.223 -0.058 0.000 2.592 88 L HA 0.235 4.576 4.340 0.002 0.000 0.227 88 L C 1.170 178.035 176.870 -0.008 0.000 1.127 88 L CA 0.562 55.383 54.840 -0.032 0.000 0.884 88 L CB 0.085 42.118 42.059 -0.043 0.000 1.065 88 L HN 0.273 nan 8.230 nan 0.000 0.457 89 G N 0.748 109.542 108.800 -0.010 0.000 2.160 89 G HA2 -0.300 3.661 3.960 0.002 0.000 0.251 89 G HA3 -0.300 3.661 3.960 0.002 0.000 0.251 89 G C 0.256 175.183 174.900 0.045 0.000 1.008 89 G CA 0.117 45.234 45.100 0.029 0.000 0.724 89 G HN 0.351 nan 8.290 nan 0.000 0.514 90 K N 0.100 120.535 120.400 0.058 0.000 2.185 90 K HA 0.439 4.760 4.320 0.002 0.000 0.271 90 K C 0.429 177.088 176.600 0.099 0.000 1.013 90 K CA -0.164 56.197 56.287 0.123 0.000 0.943 90 K CB 0.789 33.429 32.500 0.234 0.000 0.998 90 K HN 0.152 nan 8.250 nan 0.000 0.468 91 K N 1.378 121.808 120.400 0.049 0.000 2.213 91 K HA 0.468 4.790 4.320 0.002 0.000 0.270 91 K C -0.997 175.448 176.600 -0.258 0.000 1.002 91 K CA -0.546 55.707 56.287 -0.057 0.000 0.868 91 K CB 1.823 34.305 32.500 -0.029 0.000 1.093 91 K HN 0.602 nan 8.250 nan 0.000 0.454 92 A N 2.301 124.876 122.820 -0.408 0.000 2.435 92 A HA 0.321 4.642 4.320 0.002 0.000 0.304 92 A C -0.250 177.123 177.584 -0.352 0.000 1.064 92 A CA -0.722 50.908 52.037 -0.679 0.000 0.727 92 A CB 0.984 19.174 19.000 -1.351 0.000 1.284 92 A HN 0.744 nan 8.150 nan 0.000 0.415 93 D N 0.016 120.235 120.400 -0.302 0.000 2.240 93 D HA 0.112 4.754 4.640 0.002 0.000 0.206 93 D C 0.106 176.321 176.300 -0.143 0.000 0.963 93 D CA 1.499 55.392 54.000 -0.178 0.000 0.863 93 D CB 0.481 41.183 40.800 -0.165 0.000 0.973 93 D HN 0.234 nan 8.370 nan 0.000 0.501 94 V N 2.085 121.893 119.914 -0.178 0.000 2.638 94 V HA 0.291 4.412 4.120 0.002 0.000 0.306 94 V C -0.699 175.382 176.094 -0.022 0.000 1.052 94 V CA -0.854 61.410 62.300 -0.059 0.000 0.885 94 V CB 3.230 35.045 31.823 -0.013 0.000 0.999 94 V HN 0.007 nan 8.190 nan 0.000 0.424 95 L N 4.564 125.808 121.223 0.035 0.000 2.349 95 L HA 0.925 5.267 4.340 0.002 0.000 0.278 95 L C -0.342 176.637 176.870 0.182 0.000 0.996 95 L CA -0.256 54.647 54.840 0.104 0.000 0.825 95 L CB 1.351 43.438 42.059 0.047 0.000 1.243 95 L HN 0.838 nan 8.230 nan 0.000 0.412 96 A N 3.725 126.692 122.820 0.246 0.000 2.335 96 A HA 0.640 4.962 4.320 0.002 0.000 0.304 96 A C -0.650 177.087 177.584 0.255 0.000 1.118 96 A CA -0.420 51.804 52.037 0.312 0.000 0.757 96 A CB 1.366 20.574 19.000 0.347 0.000 1.188 96 A HN 0.724 nan 8.150 nan 0.000 0.460 97 S N 1.528 117.399 115.700 0.285 0.000 2.501 97 S HA 0.584 5.055 4.470 0.002 0.000 0.301 97 S C 1.044 175.800 174.600 0.259 0.000 1.096 97 S CA 0.127 58.445 58.200 0.197 0.000 1.063 97 S CB 1.463 64.724 63.200 0.101 0.000 1.042 97 S HN 1.537 nan 8.310 nan 0.000 0.494 98 A N 2.588 125.499 122.820 0.151 0.000 2.167 98 A HA 0.182 4.503 4.320 0.002 0.000 0.214 98 A C 0.481 177.903 177.584 -0.269 0.000 1.151 98 A CA 0.652 52.635 52.037 -0.090 0.000 0.735 98 A CB -0.274 18.685 19.000 -0.068 0.000 0.802 98 A HN 0.754 nan 8.150 nan 0.000 0.467 99 D N -1.225 119.111 120.400 -0.107 0.000 2.440 99 D HA 0.305 4.947 4.640 0.002 0.000 0.252 99 D C 0.663 176.908 176.300 -0.093 0.000 1.180 99 D CA -0.856 53.070 54.000 -0.123 0.000 0.894 99 D CB 0.291 41.007 40.800 -0.138 0.000 1.111 99 D HN 0.321 nan 8.370 nan 0.000 0.544 100 Y N 3.352 123.605 120.300 -0.077 0.000 2.241 100 Y HA -0.112 4.440 4.550 0.003 0.000 0.286 100 Y C 1.767 177.572 175.900 -0.158 0.000 1.166 100 Y CA 1.524 59.595 58.100 -0.048 0.000 1.203 100 Y CB -0.582 37.898 38.460 0.032 0.000 0.977 100 Y HN 0.295 nan 8.280 nan 0.000 0.529 101 A N 1.417 123.619 122.820 -1.029 0.000 2.070 101 A HA -0.060 4.262 4.320 0.002 0.000 0.220 101 A C 2.203 179.525 177.584 -0.438 0.000 1.159 101 A CA 1.429 52.951 52.037 -0.860 0.000 0.656 101 A CB -1.087 17.458 19.000 -0.758 0.000 0.800 101 A HN 0.641 nan 8.150 nan 0.000 0.453 102 L N -0.685 120.353 121.223 -0.309 0.000 2.191 102 L HA -0.185 4.157 4.340 0.002 0.000 0.212 102 L C 2.296 179.053 176.870 -0.188 0.000 1.103 102 L CA 0.958 55.682 54.840 -0.194 0.000 0.769 102 L CB -0.509 41.475 42.059 -0.125 0.000 0.908 102 L HN 0.424 nan 8.230 nan 0.000 0.438 103 I N 0.120 120.539 120.570 -0.252 0.000 2.133 103 I HA -0.163 4.009 4.170 0.002 0.000 0.238 103 I C -0.244 175.713 176.117 -0.267 0.000 1.074 103 I CA 1.205 62.357 61.300 -0.247 0.000 1.342 103 I CB -1.627 36.220 38.000 -0.255 0.000 1.053 103 I HN 0.187 nan 8.210 nan 0.000 0.404 104 P HA -0.143 nan 4.420 nan 0.000 0.218 104 P C 1.800 179.040 177.300 -0.101 0.000 1.149 104 P CA 1.536 64.514 63.100 -0.202 0.000 0.817 104 P CB -0.003 31.581 31.700 -0.192 0.000 0.785 105 S N -0.833 114.783 115.700 -0.140 0.000 2.368 105 S HA -0.052 4.420 4.470 0.002 0.000 0.225 105 S C 1.786 176.355 174.600 -0.051 0.000 1.030 105 S CA 1.080 59.227 58.200 -0.088 0.000 0.999 105 S CB -0.590 62.544 63.200 -0.110 0.000 0.844 105 S HN 0.046 nan 8.310 nan 0.000 0.459 106 L N -0.739 120.451 121.223 -0.055 0.000 2.642 106 L HA 0.358 4.699 4.340 0.002 0.000 0.233 106 L C 2.146 179.033 176.870 0.027 0.000 1.077 106 L CA 0.125 54.952 54.840 -0.021 0.000 0.879 106 L CB -0.054 41.979 42.059 -0.044 0.000 1.151 106 L HN 0.275 nan 8.230 nan 0.000 0.495 107 M N -0.975 118.639 119.600 0.024 0.000 2.653 107 M HA 0.164 4.645 4.480 0.002 0.000 0.259 107 M C 0.323 176.692 176.300 0.114 0.000 1.244 107 M CA 0.290 55.650 55.300 0.101 0.000 1.163 107 M CB 1.040 33.666 32.600 0.044 0.000 1.309 107 M HN -0.151 nan 8.290 nan 0.000 0.509 108 V N 3.351 123.303 119.914 0.064 0.000 2.498 108 V HA 0.145 4.266 4.120 0.002 0.000 0.279 108 V C -1.417 174.713 176.094 0.059 0.000 1.048 108 V CA -0.740 61.605 62.300 0.075 0.000 0.967 108 V CB 0.666 32.557 31.823 0.114 0.000 0.988 108 V HN 0.239 nan 8.190 nan 0.000 0.473 109 P HA 0.120 nan 4.420 nan 0.000 0.264 109 P C 1.023 178.314 177.300 -0.015 0.000 1.259 109 P CA 0.131 63.250 63.100 0.032 0.000 0.841 109 P CB 0.726 32.442 31.700 0.026 0.000 1.232 110 E N -0.455 119.713 120.200 -0.054 0.000 2.106 110 E HA -0.151 4.201 4.350 0.002 0.000 0.192 110 E C 0.749 177.115 176.600 -0.390 0.000 0.984 110 E CA 1.113 57.368 56.400 -0.240 0.000 0.806 110 E CB -0.041 29.462 29.700 -0.327 0.000 0.750 110 E HN 0.296 nan 8.360 nan 0.000 0.458 111 Y N -1.369 118.925 120.300 -0.010 0.000 2.430 111 Y HA 0.418 4.970 4.550 0.002 0.000 0.248 111 Y C 0.151 176.020 175.900 -0.052 0.000 1.108 111 Y CA 0.115 58.200 58.100 -0.025 0.000 1.264 111 Y CB 1.364 39.810 38.460 -0.024 0.000 1.172 111 Y HN -0.048 nan 8.280 nan 0.000 0.520 112 A N -0.612 122.246 122.820 0.063 0.000 2.455 112 A HA 0.553 4.875 4.320 0.002 0.000 0.300 112 A C -0.640 176.954 177.584 0.016 0.000 1.040 112 A CA -0.540 51.481 52.037 -0.027 0.000 0.697 112 A CB 0.975 19.936 19.000 -0.064 0.000 1.265 112 A HN 0.049 nan 8.150 nan 0.000 0.407 113 D N 0.701 121.111 120.400 0.016 0.000 2.389 113 D HA 0.156 4.798 4.640 0.002 0.000 0.206 113 D C 0.090 176.556 176.300 0.276 0.000 1.055 113 D CA 1.095 55.188 54.000 0.154 0.000 0.856 113 D CB 0.367 41.304 40.800 0.229 0.000 0.957 113 D HN 0.663 nan 8.370 nan 0.000 0.509 114 W N 0.667 122.041 121.300 0.124 0.000 3.005 114 W HA 0.478 5.140 4.660 0.002 0.000 0.343 114 W C -1.714 174.937 176.519 0.219 0.000 1.243 114 W CA -1.177 56.218 57.345 0.085 0.000 1.186 114 W CB 0.165 29.634 29.460 0.016 0.000 1.453 114 W HN -0.151 nan 8.180 nan 0.000 0.575 115 Y N -0.604 119.939 120.300 0.405 0.000 2.624 115 Y HA 0.812 5.363 4.550 0.002 0.000 0.334 115 Y C -1.506 174.665 175.900 0.452 0.000 1.155 115 Y CA -1.615 56.653 58.100 0.281 0.000 1.046 115 Y CB 1.001 39.541 38.460 0.132 0.000 1.316 115 Y HN 0.795 nan 8.280 nan 0.000 0.457 116 A N 1.589 124.748 122.820 0.566 0.000 2.359 116 A HA 0.872 5.194 4.320 0.002 0.000 0.303 116 A C -0.970 176.867 177.584 0.422 0.000 1.066 116 A CA -0.475 51.800 52.037 0.396 0.000 0.730 116 A CB 0.834 20.058 19.000 0.375 0.000 1.211 116 A HN 1.576 nan 8.150 nan 0.000 0.439 117 A N 1.878 124.830 122.820 0.220 0.000 2.302 117 A HA 0.586 4.907 4.320 0.002 0.000 0.295 117 A C 0.145 177.779 177.584 0.083 0.000 1.235 117 A CA -0.157 51.912 52.037 0.054 0.000 0.876 117 A CB -0.641 18.195 19.000 -0.274 0.000 1.133 117 A HN 1.761 nan 8.150 nan 0.000 0.533 118 F N 0.853 120.814 119.950 0.019 0.000 2.789 118 F HA 0.719 5.248 4.527 0.002 0.000 0.320 118 F C 0.378 176.109 175.800 -0.114 0.000 1.079 118 F CA -0.002 57.965 58.000 -0.055 0.000 1.205 118 F CB 0.060 39.009 39.000 -0.086 0.000 1.046 118 F HN 0.681 nan 8.300 nan 0.000 0.586 119 A N 1.291 123.765 122.820 -0.576 0.000 2.581 119 A HA 0.844 5.166 4.320 0.002 0.000 0.290 119 A C -1.152 176.391 177.584 -0.069 0.000 1.119 119 A CA -0.961 50.901 52.037 -0.292 0.000 0.670 119 A CB 1.451 20.189 19.000 -0.437 0.000 1.280 119 A HN 0.398 nan 8.150 nan 0.000 0.425 120 R N 0.656 121.214 120.500 0.097 0.000 2.799 120 R HA 0.572 4.914 4.340 0.002 0.000 0.270 120 R C -1.666 174.705 176.300 0.117 0.000 1.010 120 R CA -0.795 55.339 56.100 0.057 0.000 0.916 120 R CB 1.038 31.345 30.300 0.011 0.000 1.228 120 R HN 0.662 nan 8.270 nan 0.000 0.469 121 N N 0.468 119.141 118.700 -0.044 0.000 2.483 121 N HA 0.264 5.005 4.740 0.002 0.000 0.285 121 N C -0.931 174.561 175.510 -0.030 0.000 1.210 121 N CA -0.493 52.529 53.050 -0.048 0.000 0.931 121 N CB 1.970 40.283 38.487 -0.291 0.000 1.220 121 N HN 0.587 nan 8.380 nan 0.000 0.542 122 Q N -0.088 119.723 119.800 0.019 0.000 2.345 122 Q HA 0.401 4.743 4.340 0.002 0.000 0.275 122 Q C -1.172 174.870 176.000 0.070 0.000 1.063 122 Q CA -0.866 54.951 55.803 0.024 0.000 0.819 122 Q CB 1.562 30.307 28.738 0.011 0.000 1.356 122 Q HN 0.296 nan 8.270 nan 0.000 0.418 123 M N 3.475 123.100 119.600 0.042 0.000 2.200 123 M HA 0.312 4.794 4.480 0.002 0.000 0.355 123 M C -0.307 175.948 176.300 -0.075 0.000 1.283 123 M CA -0.117 55.189 55.300 0.009 0.000 1.124 123 M CB -0.281 32.308 32.600 -0.018 0.000 1.625 123 M HN 0.789 nan 8.290 nan 0.000 0.463 124 I N 1.575 122.082 120.570 -0.106 0.000 3.239 124 I HA 0.720 4.892 4.170 0.002 0.000 0.314 124 I C -1.300 174.715 176.117 -0.170 0.000 1.126 124 I CA -1.257 59.964 61.300 -0.132 0.000 0.973 124 I CB 1.426 39.339 38.000 -0.146 0.000 1.252 124 I HN 0.443 nan 8.210 nan 0.000 0.463 125 L N 2.681 123.813 121.223 -0.152 0.000 2.295 125 L HA 0.873 5.214 4.340 0.002 0.000 0.281 125 L C -0.086 176.885 176.870 0.169 0.000 1.018 125 L CA -0.265 54.481 54.840 -0.155 0.000 0.841 125 L CB 0.410 42.255 42.059 -0.356 0.000 1.218 125 L HN 0.933 nan 8.230 nan 0.000 0.424 126 A N 4.887 127.793 122.820 0.143 0.000 2.340 126 A HA 0.669 4.990 4.320 0.002 0.000 0.268 126 A C -1.027 176.659 177.584 0.170 0.000 1.100 126 A CA -0.082 52.058 52.037 0.171 0.000 0.803 126 A CB 0.282 19.323 19.000 0.068 0.000 1.043 126 A HN 0.829 nan 8.150 nan 0.000 0.488 127 Y N -0.970 119.293 120.300 -0.061 0.000 2.744 127 Y HA 0.796 5.348 4.550 0.002 0.000 0.330 127 Y C -0.123 175.678 175.900 -0.166 0.000 1.263 127 Y CA -0.430 57.531 58.100 -0.231 0.000 1.065 127 Y CB 0.849 39.178 38.460 -0.220 0.000 1.306 127 Y HN 0.885 nan 8.280 nan 0.000 0.459 128 T N -2.709 111.804 114.554 -0.067 0.000 2.831 128 T HA 0.251 4.602 4.350 0.002 0.000 0.287 128 T C 0.091 174.829 174.700 0.064 0.000 1.070 128 T CA -0.461 61.608 62.100 -0.052 0.000 1.010 128 T CB 1.178 70.022 68.868 -0.040 0.000 1.264 128 T HN 0.990 nan 8.240 nan 0.000 0.532 129 N N -0.486 118.237 118.700 0.038 0.000 2.585 129 N HA -0.076 4.666 4.740 0.002 0.000 0.188 129 N C 1.131 176.650 175.510 0.015 0.000 1.102 129 N CA 0.646 53.726 53.050 0.049 0.000 0.920 129 N CB -0.169 38.337 38.487 0.033 0.000 0.963 129 N HN 0.706 nan 8.380 nan 0.000 0.447 130 E N -0.149 120.042 120.200 -0.014 0.000 2.472 130 E HA 0.113 4.465 4.350 0.002 0.000 0.196 130 E C -0.333 176.209 176.600 -0.096 0.000 1.033 130 E CA -0.181 56.189 56.400 -0.050 0.000 0.886 130 E CB 0.469 30.139 29.700 -0.050 0.000 0.944 130 E HN 0.264 nan 8.360 nan 0.000 0.492 131 S N 1.773 117.407 115.700 -0.111 0.000 2.548 131 S HA 0.120 4.591 4.470 0.002 0.000 0.277 131 S C 0.063 174.541 174.600 -0.202 0.000 1.315 131 S CA -0.193 57.866 58.200 -0.235 0.000 1.050 131 S CB 0.770 63.724 63.200 -0.409 0.000 0.918 131 S HN 0.083 nan 8.310 nan 0.000 0.497 132 K N 2.243 122.505 120.400 -0.230 0.000 2.447 132 K HA 0.016 4.337 4.320 0.002 0.000 0.281 132 K C -0.517 175.965 176.600 -0.197 0.000 1.031 132 K CA 0.256 56.317 56.287 -0.376 0.000 1.019 132 K CB -0.125 32.124 32.500 -0.418 0.000 0.918 132 K HN 0.660 nan 8.250 nan 0.000 0.476 133 Y N -0.259 120.071 120.300 0.050 0.000 4.490 133 Y HA -0.260 4.292 4.550 0.002 0.000 0.233 133 Y C 1.461 177.375 175.900 0.024 0.000 1.101 133 Y CA 0.625 58.748 58.100 0.039 0.000 2.010 133 Y CB -2.364 36.114 38.460 0.031 0.000 1.622 133 Y HN 0.969 nan 8.280 nan 0.000 0.675 134 G N 0.143 108.985 108.800 0.071 0.000 2.450 134 G HA2 -0.268 3.693 3.960 0.002 0.000 0.220 134 G HA3 -0.268 3.693 3.960 0.002 0.000 0.220 134 G C 1.328 176.230 174.900 0.003 0.000 1.130 134 G CA 1.318 46.378 45.100 -0.066 0.000 0.760 134 G HN 0.471 nan 8.290 nan 0.000 0.557 135 D N 0.337 120.778 120.400 0.069 0.000 2.219 135 D HA -0.022 4.619 4.640 0.002 0.000 0.205 135 D C 2.330 178.663 176.300 0.054 0.000 0.970 135 D CA 0.691 54.736 54.000 0.075 0.000 0.851 135 D CB -0.064 40.778 40.800 0.069 0.000 0.943 135 D HN 0.459 nan 8.370 nan 0.000 0.488 136 E N -0.042 120.189 120.200 0.052 0.000 2.170 136 E HA 0.058 4.410 4.350 0.002 0.000 0.191 136 E C 0.990 177.576 176.600 -0.024 0.000 0.981 136 E CA -0.207 56.204 56.400 0.019 0.000 0.830 136 E CB 0.617 30.331 29.700 0.024 0.000 0.775 136 E HN 0.235 nan 8.360 nan 0.000 0.470 137 I N 2.420 122.955 120.570 -0.058 0.000 2.588 137 I HA -0.045 4.126 4.170 0.002 0.000 0.283 137 I C -0.347 175.744 176.117 -0.043 0.000 1.119 137 I CA -0.042 61.190 61.300 -0.113 0.000 1.419 137 I CB 0.271 38.123 38.000 -0.246 0.000 1.394 137 I HN 0.115 nan 8.210 nan 0.000 0.562 138 N N 2.068 120.767 118.700 -0.001 0.000 3.243 138 N HA 0.259 5.001 4.740 0.002 0.000 0.280 138 N C -0.023 175.583 175.510 0.160 0.000 1.545 138 N CA -0.616 52.477 53.050 0.072 0.000 0.854 138 N CB 0.680 39.204 38.487 0.061 0.000 1.612 138 N HN 0.323 nan 8.380 nan 0.000 0.577 139 T N -0.864 113.807 114.554 0.195 0.000 2.803 139 T HA -0.096 4.256 4.350 0.002 0.000 0.269 139 T C 0.269 175.250 174.700 0.469 0.000 1.052 139 T CA 1.613 63.905 62.100 0.319 0.000 1.136 139 T CB -0.453 68.557 68.868 0.238 0.000 0.864 139 T HN 0.500 nan 8.240 nan 0.000 0.467 140 D N 1.473 122.040 120.400 0.278 0.000 2.234 140 D HA -0.024 4.617 4.640 0.002 0.000 0.205 140 D C 1.670 177.901 176.300 -0.114 0.000 0.962 140 D CA 0.788 54.923 54.000 0.224 0.000 0.855 140 D CB -0.167 40.720 40.800 0.146 0.000 0.951 140 D HN 0.575 nan 8.370 nan 0.000 0.500 141 N N -0.133 118.435 118.700 -0.219 0.000 2.160 141 N HA -0.058 4.684 4.740 0.002 0.000 0.226 141 N C 1.542 176.655 175.510 -0.662 0.000 1.256 141 N CA -0.399 52.316 53.050 -0.559 0.000 0.890 141 N CB -0.874 37.408 38.487 -0.342 0.000 1.116 141 N HN 0.261 nan 8.380 nan 0.000 0.517 142 W N 1.529 122.564 121.300 -0.440 0.000 2.321 142 W HA -0.231 4.430 4.660 0.002 0.000 0.306 142 W C 1.182 177.453 176.519 -0.413 0.000 1.217 142 W CA 1.183 58.293 57.345 -0.392 0.000 1.257 142 W CB -1.415 27.891 29.460 -0.257 0.000 1.145 142 W HN 0.182 nan 8.180 nan 0.000 0.509 143 Y N 0.787 120.314 120.300 -1.288 0.000 2.373 143 Y HA 0.039 4.591 4.550 0.003 0.000 0.293 143 Y C 2.228 177.780 175.900 -0.580 0.000 1.129 143 Y CA 1.411 58.850 58.100 -1.102 0.000 1.226 143 Y CB -1.254 36.312 38.460 -1.489 0.000 1.000 143 Y HN -0.103 nan 8.280 nan 0.000 0.549 144 E N 1.144 120.743 120.200 -1.002 0.000 2.072 144 E HA -0.121 4.231 4.350 0.002 0.000 0.191 144 E C 2.231 178.605 176.600 -0.377 0.000 0.985 144 E CA 1.015 57.058 56.400 -0.595 0.000 0.801 144 E CB -0.123 29.191 29.700 -0.644 0.000 0.750 144 E HN 0.495 nan 8.360 nan 0.000 0.452 145 I N 1.375 121.714 120.570 -0.385 0.000 2.163 145 I HA -0.241 3.930 4.170 0.002 0.000 0.243 145 I C 2.544 178.578 176.117 -0.138 0.000 1.085 145 I CA 1.089 62.233 61.300 -0.261 0.000 1.347 145 I CB -1.146 36.683 38.000 -0.286 0.000 1.044 145 I HN 0.102 nan 8.210 nan 0.000 0.408 146 L N -0.074 121.047 121.223 -0.169 0.000 2.201 146 L HA -0.148 4.193 4.340 0.002 0.000 0.212 146 L C 2.611 179.538 176.870 0.094 0.000 1.105 146 L CA 0.936 55.768 54.840 -0.013 0.000 0.775 146 L CB -0.587 41.351 42.059 -0.202 0.000 0.913 146 L HN 0.209 nan 8.230 nan 0.000 0.440 147 R N -0.010 120.477 120.500 -0.023 0.000 2.189 147 R HA -0.021 4.320 4.340 0.002 0.000 0.223 147 R C 0.551 176.866 176.300 0.025 0.000 1.092 147 R CA 0.268 56.373 56.100 0.009 0.000 0.989 147 R CB -0.029 30.240 30.300 -0.052 0.000 0.876 147 R HN 0.326 nan 8.270 nan 0.000 0.457 148 R N 1.436 121.940 120.500 0.008 0.000 2.489 148 R HA 0.020 4.362 4.340 0.002 0.000 0.287 148 R C -1.605 174.747 176.300 0.086 0.000 1.053 148 R CA -1.222 54.886 56.100 0.012 0.000 1.036 148 R CB 0.353 30.625 30.300 -0.048 0.000 0.966 148 R HN 0.035 nan 8.270 nan 0.000 0.432 149 P HA -0.194 nan 4.420 nan 0.000 0.219 149 P C 0.205 177.553 177.300 0.079 0.000 1.146 149 P CA 1.318 64.457 63.100 0.065 0.000 0.808 149 P CB 0.175 31.899 31.700 0.041 0.000 0.779 150 D N -0.701 119.767 120.400 0.114 0.000 2.340 150 D HA 0.001 4.642 4.640 0.002 0.000 0.220 150 D C 0.506 176.889 176.300 0.138 0.000 1.039 150 D CA 0.060 54.129 54.000 0.115 0.000 0.866 150 D CB -0.477 40.402 40.800 0.132 0.000 0.913 150 D HN 0.028 nan 8.370 nan 0.000 0.523 151 V N 0.974 121.005 119.914 0.196 0.000 2.465 151 V HA 0.279 4.400 4.120 0.002 0.000 0.279 151 V C 0.324 176.535 176.094 0.194 0.000 1.045 151 V CA -0.774 61.678 62.300 0.253 0.000 0.938 151 V CB 1.464 33.511 31.823 0.373 0.000 0.986 151 V HN 0.033 nan 8.190 nan 0.000 0.467 152 R N 3.946 124.533 120.500 0.145 0.000 2.494 152 R HA 0.583 4.925 4.340 0.002 0.000 0.305 152 R C -1.570 174.811 176.300 0.135 0.000 0.959 152 R CA -0.546 55.556 56.100 0.002 0.000 0.864 152 R CB 1.534 31.804 30.300 -0.051 0.000 1.159 152 R HN 0.768 nan 8.270 nan 0.000 0.446 153 Y N 0.048 120.461 120.300 0.188 0.000 2.524 153 Y HA 0.795 5.347 4.550 0.002 0.000 0.344 153 Y C -0.038 175.985 175.900 0.205 0.000 1.012 153 Y CA -1.346 56.908 58.100 0.255 0.000 1.068 153 Y CB 1.534 40.228 38.460 0.390 0.000 1.249 153 Y HN 0.602 nan 8.280 nan 0.000 0.468 154 G N 1.551 110.569 108.800 0.363 0.000 2.448 154 G HA2 0.705 4.666 3.960 0.002 0.000 0.324 154 G HA3 0.705 4.666 3.960 0.002 0.000 0.324 154 G C -1.744 173.384 174.900 0.380 0.000 1.203 154 G CA -0.968 44.230 45.100 0.164 0.000 0.954 154 G HN 0.832 nan 8.290 nan 0.000 0.480 155 F N -0.868 119.172 119.950 0.151 0.000 2.686 155 F HA 0.768 5.297 4.527 0.002 0.000 0.311 155 F C -0.140 175.666 175.800 0.010 0.000 1.128 155 F CA -1.422 56.626 58.000 0.080 0.000 0.946 155 F CB 0.879 39.872 39.000 -0.011 0.000 1.336 155 F HN 0.425 nan 8.300 nan 0.000 0.457 156 S N 0.846 116.658 115.700 0.188 0.000 2.614 156 S HA 0.150 4.621 4.470 0.002 0.000 0.265 156 S C -0.204 174.474 174.600 0.130 0.000 1.303 156 S CA -0.757 57.485 58.200 0.070 0.000 1.000 156 S CB 0.402 63.610 63.200 0.014 0.000 0.935 156 S HN 0.760 nan 8.310 nan 0.000 0.551 157 N N 2.667 121.401 118.700 0.058 0.000 2.414 157 N HA 0.002 4.743 4.740 0.002 0.000 0.268 157 N C -1.761 173.818 175.510 0.114 0.000 1.286 157 N CA -1.174 51.926 53.050 0.083 0.000 0.896 157 N CB 0.877 39.390 38.487 0.043 0.000 1.093 157 N HN 0.245 nan 8.380 nan 0.000 0.480 158 P HA -0.010 nan 4.420 nan 0.000 0.236 158 P C 0.530 177.958 177.300 0.213 0.000 1.177 158 P CA 0.598 63.812 63.100 0.189 0.000 0.773 158 P CB 0.470 32.288 31.700 0.197 0.000 0.878 159 N N 0.238 119.026 118.700 0.148 0.000 2.250 159 N HA -0.073 4.668 4.740 0.002 0.000 0.181 159 N C 1.014 176.602 175.510 0.129 0.000 1.017 159 N CA 1.219 54.344 53.050 0.125 0.000 0.866 159 N CB -0.136 38.401 38.487 0.084 0.000 0.985 159 N HN 0.166 nan 8.380 nan 0.000 0.429 160 D N -0.372 120.090 120.400 0.103 0.000 2.455 160 D HA 0.089 4.731 4.640 0.002 0.000 0.228 160 D C -0.493 175.840 176.300 0.055 0.000 1.070 160 D CA 0.371 54.415 54.000 0.074 0.000 0.881 160 D CB 0.588 41.416 40.800 0.046 0.000 1.087 160 D HN 0.079 nan 8.370 nan 0.000 0.498 161 D N 0.611 121.024 120.400 0.022 0.000 2.391 161 D HA 0.211 4.852 4.640 0.002 0.000 0.245 161 D C -1.764 174.380 176.300 -0.260 0.000 1.069 161 D CA -1.662 52.304 54.000 -0.057 0.000 0.831 161 D CB 2.648 43.422 40.800 -0.043 0.000 1.204 161 D HN -0.237 nan 8.370 nan 0.000 0.503 162 P HA -0.174 nan 4.420 nan 0.000 0.216 162 P C 1.207 178.074 177.300 -0.722 0.000 1.150 162 P CA 1.366 63.902 63.100 -0.940 0.000 0.843 162 P CB 0.340 31.844 31.700 -0.328 0.000 0.787 163 A N -0.440 122.198 122.820 -0.303 0.000 1.978 163 A HA -0.097 4.224 4.320 0.002 0.000 0.220 163 A C 2.427 179.856 177.584 -0.257 0.000 1.170 163 A CA 2.033 53.869 52.037 -0.334 0.000 0.636 163 A CB -1.770 16.964 19.000 -0.444 0.000 0.810 163 A HN 0.293 nan 8.150 nan 0.000 0.448 164 G N -0.376 108.304 108.800 -0.200 0.000 2.414 164 G HA2 -0.190 3.772 3.960 0.002 0.000 0.215 164 G HA3 -0.190 3.772 3.960 0.002 0.000 0.215 164 G C 1.481 176.353 174.900 -0.047 0.000 1.188 164 G CA 1.221 46.299 45.100 -0.038 0.000 0.783 164 G HN 0.809 nan 8.290 nan 0.000 0.537 165 Y N 0.610 120.905 120.300 -0.007 0.000 2.352 165 Y HA 0.195 4.746 4.550 0.003 0.000 0.292 165 Y C 2.640 178.494 175.900 -0.076 0.000 1.136 165 Y CA 0.672 58.748 58.100 -0.040 0.000 1.227 165 Y CB -0.596 37.849 38.460 -0.024 0.000 0.991 165 Y HN 0.050 nan 8.280 nan 0.000 0.545 166 R N 0.919 121.389 120.500 -0.050 0.000 2.115 166 R HA -0.127 4.214 4.340 0.002 0.000 0.230 166 R C 2.604 178.852 176.300 -0.088 0.000 1.111 166 R CA 1.465 57.553 56.100 -0.020 0.000 0.976 166 R CB -0.448 29.813 30.300 -0.066 0.000 0.870 166 R HN 0.615 nan 8.270 nan 0.000 0.445 167 S N 0.691 116.274 115.700 -0.195 0.000 2.383 167 S HA -0.187 4.284 4.470 0.002 0.000 0.229 167 S C 1.860 176.187 174.600 -0.455 0.000 1.030 167 S CA 0.879 58.819 58.200 -0.434 0.000 1.002 167 S CB -0.096 62.678 63.200 -0.709 0.000 0.829 167 S HN 0.214 nan 8.310 nan 0.000 0.467 168 Q N 0.953 120.584 119.800 -0.283 0.000 2.083 168 Q HA 0.150 4.491 4.340 0.002 0.000 0.198 168 Q C 2.373 178.354 176.000 -0.032 0.000 0.969 168 Q CA 1.292 57.043 55.803 -0.086 0.000 0.838 168 Q CB -0.583 28.153 28.738 -0.004 0.000 0.900 168 Q HN 0.648 nan 8.270 nan 0.000 0.436 169 M N -0.084 119.491 119.600 -0.041 0.000 2.080 169 M HA -0.164 4.317 4.480 0.002 0.000 0.260 169 M C 2.304 178.602 176.300 -0.002 0.000 1.068 169 M CA 1.264 56.543 55.300 -0.035 0.000 1.109 169 M CB -0.435 32.166 32.600 0.001 0.000 1.342 169 M HN -0.034 nan 8.290 nan 0.000 0.405 170 V N 0.022 119.944 119.914 0.014 0.000 2.343 170 V HA -0.258 3.863 4.120 0.002 0.000 0.247 170 V C 2.322 178.532 176.094 0.194 0.000 1.051 170 V CA 2.315 64.657 62.300 0.071 0.000 1.036 170 V CB -1.064 30.794 31.823 0.058 0.000 0.654 170 V HN 0.529 nan 8.190 nan 0.000 0.451 171 T N -1.001 113.687 114.554 0.224 0.000 2.788 171 T HA -0.227 4.124 4.350 0.002 0.000 0.268 171 T C 1.940 176.801 174.700 0.269 0.000 1.044 171 T CA 1.388 63.701 62.100 0.355 0.000 1.139 171 T CB -0.233 68.813 68.868 0.296 0.000 0.867 171 T HN 0.352 nan 8.240 nan 0.000 0.454 172 Q N 0.738 120.613 119.800 0.125 0.000 2.083 172 Q HA 0.057 4.398 4.340 0.002 0.000 0.198 172 Q C 2.332 178.344 176.000 0.020 0.000 0.969 172 Q CA 1.122 56.899 55.803 -0.043 0.000 0.838 172 Q CB -0.417 28.107 28.738 -0.356 0.000 0.900 172 Q HN 0.504 nan 8.270 nan 0.000 0.436 173 L N 0.339 121.593 121.223 0.053 0.000 2.191 173 L HA -0.145 4.197 4.340 0.002 0.000 0.212 173 L C 2.466 179.411 176.870 0.125 0.000 1.103 173 L CA 0.866 55.755 54.840 0.082 0.000 0.769 173 L CB -0.612 41.507 42.059 0.100 0.000 0.908 173 L HN 0.132 nan 8.230 nan 0.000 0.438 174 A N 0.012 122.948 122.820 0.194 0.000 1.978 174 A HA -0.228 4.093 4.320 0.002 0.000 0.220 174 A C 2.163 179.869 177.584 0.204 0.000 1.170 174 A CA 1.602 53.820 52.037 0.301 0.000 0.636 174 A CB -0.349 18.912 19.000 0.436 0.000 0.810 174 A HN 0.489 nan 8.150 nan 0.000 0.448 175 E N -0.684 119.568 120.200 0.087 0.000 2.058 175 E HA -0.176 4.175 4.350 0.002 0.000 0.194 175 E C 2.280 178.904 176.600 0.041 0.000 0.997 175 E CA 1.405 57.822 56.400 0.027 0.000 0.801 175 E CB -0.279 29.431 29.700 0.017 0.000 0.746 175 E HN 0.591 nan 8.360 nan 0.000 0.450 176 S N -0.239 115.490 115.700 0.049 0.000 2.383 176 S HA -0.169 4.302 4.470 0.002 0.000 0.227 176 S C 1.881 176.489 174.600 0.013 0.000 1.026 176 S CA 0.823 59.041 58.200 0.030 0.000 0.981 176 S CB -0.261 62.959 63.200 0.034 0.000 0.818 176 S HN 0.365 nan 8.310 nan 0.000 0.472 177 Y N 0.564 120.800 120.300 -0.107 0.000 2.163 177 Y HA -0.095 4.456 4.550 0.002 0.000 0.288 177 Y C 1.370 177.096 175.900 -0.291 0.000 1.136 177 Y CA 1.816 59.768 58.100 -0.247 0.000 1.147 177 Y CB -0.285 37.932 38.460 -0.406 0.000 0.987 177 Y HN 0.375 nan 8.280 nan 0.000 0.509 178 Y N 0.363 120.708 120.300 0.074 0.000 2.466 178 Y HA 0.152 4.703 4.550 0.002 0.000 0.272 178 Y C 0.382 176.249 175.900 -0.055 0.000 1.169 178 Y CA -0.048 58.052 58.100 -0.000 0.000 1.285 178 Y CB -0.404 38.027 38.460 -0.048 0.000 1.078 178 Y HN 0.101 nan 8.280 nan 0.000 0.523 179 N N 1.645 120.369 118.700 0.039 0.000 2.725 179 N HA -0.218 4.523 4.740 0.002 0.000 0.251 179 N C -1.168 174.354 175.510 0.020 0.000 1.031 179 N CA 1.245 54.303 53.050 0.013 0.000 0.720 179 N CB -1.042 37.443 38.487 -0.003 0.000 0.930 179 N HN 0.418 nan 8.380 nan 0.000 0.543 180 D N 0.725 121.125 120.400 0.001 0.000 2.402 180 D HA 0.139 4.780 4.640 0.002 0.000 0.252 180 D C -0.084 176.192 176.300 -0.039 0.000 1.294 180 D CA -0.461 53.520 54.000 -0.030 0.000 0.948 180 D CB 0.644 41.390 40.800 -0.091 0.000 1.202 180 D HN 0.142 nan 8.370 nan 0.000 0.561 181 D N 2.797 123.190 120.400 -0.012 0.000 2.325 181 D HA -0.011 4.631 4.640 0.002 0.000 0.234 181 D C 0.789 177.096 176.300 0.011 0.000 1.122 181 D CA -0.022 53.979 54.000 0.002 0.000 0.850 181 D CB 0.245 41.050 40.800 0.008 0.000 0.921 181 D HN 0.248 nan 8.370 nan 0.000 0.513 182 M N -0.199 119.398 119.600 -0.004 0.000 2.289 182 M HA 0.280 4.761 4.480 0.002 0.000 0.335 182 M C 1.438 177.734 176.300 -0.007 0.000 0.961 182 M CA -0.223 55.081 55.300 0.007 0.000 1.018 182 M CB 0.349 32.952 32.600 0.004 0.000 1.678 182 M HN 0.030 nan 8.290 nan 0.000 0.589 183 I N -0.494 120.049 120.570 -0.045 0.000 2.142 183 I HA -0.337 3.834 4.170 0.002 0.000 0.240 183 I C 2.357 178.471 176.117 -0.005 0.000 1.078 183 I CA 1.722 62.968 61.300 -0.090 0.000 1.343 183 I CB -0.503 37.343 38.000 -0.257 0.000 1.046 183 I HN 0.183 nan 8.210 nan 0.000 0.405 184 Y N 1.516 121.787 120.300 -0.048 0.000 2.242 184 Y HA -0.293 4.259 4.550 0.002 0.000 0.291 184 Y C 2.337 178.238 175.900 0.002 0.000 1.137 184 Y CA 1.802 59.889 58.100 -0.020 0.000 1.181 184 Y CB -0.265 38.185 38.460 -0.017 0.000 0.989 184 Y HN 0.203 nan 8.280 nan 0.000 0.527 185 D N 0.038 120.470 120.400 0.055 0.000 2.078 185 D HA -0.199 4.442 4.640 0.002 0.000 0.193 185 D C 1.555 177.829 176.300 -0.043 0.000 0.990 185 D CA 1.863 55.867 54.000 0.008 0.000 0.827 185 D CB -0.193 40.636 40.800 0.048 0.000 0.975 185 D HN 0.355 nan 8.370 nan 0.000 0.451 186 D N 0.024 120.411 120.400 -0.021 0.000 2.123 186 D HA -0.112 4.529 4.640 0.002 0.000 0.196 186 D C 2.269 178.575 176.300 0.011 0.000 0.992 186 D CA 0.633 54.631 54.000 -0.003 0.000 0.833 186 D CB -0.251 40.551 40.800 0.002 0.000 0.954 186 D HN 0.328 nan 8.370 nan 0.000 0.455 187 L N -0.722 120.485 121.223 -0.027 0.000 2.127 187 L HA 0.001 4.342 4.340 0.002 0.000 0.203 187 L C 2.114 179.007 176.870 0.039 0.000 1.080 187 L CA 0.633 55.503 54.840 0.051 0.000 0.768 187 L CB -0.083 41.941 42.059 -0.059 0.000 0.924 187 L HN 0.018 nan 8.230 nan 0.000 0.444 188 M N -1.157 118.289 119.600 -0.257 0.000 2.999 188 M HA 0.095 4.576 4.480 0.002 0.000 0.246 188 M C 2.221 178.375 176.300 -0.245 0.000 1.478 188 M CA 0.929 56.013 55.300 -0.360 0.000 1.243 188 M CB -0.625 31.400 32.600 -0.959 0.000 1.213 188 M HN 0.074 nan 8.290 nan 0.000 0.564 189 L N 0.568 121.617 121.223 -0.289 0.000 2.046 189 L HA -0.119 4.222 4.340 0.002 0.000 0.208 189 L C 2.607 179.465 176.870 -0.019 0.000 1.077 189 L CA 1.368 56.163 54.840 -0.075 0.000 0.747 189 L CB -0.931 41.131 42.059 0.006 0.000 0.896 189 L HN 0.292 nan 8.230 nan 0.000 0.432 190 A N -0.467 122.340 122.820 -0.021 0.000 2.066 190 A HA -0.093 4.229 4.320 0.002 0.000 0.218 190 A C 1.667 179.261 177.584 0.018 0.000 1.157 190 A CA 1.216 53.257 52.037 0.007 0.000 0.670 190 A CB -0.227 18.781 19.000 0.013 0.000 0.804 190 A HN 0.461 nan 8.150 nan 0.000 0.453 191 N N -0.526 118.188 118.700 0.025 0.000 2.177 191 N HA 0.074 4.815 4.740 0.002 0.000 0.218 191 N C 0.003 175.542 175.510 0.047 0.000 1.182 191 N CA 0.975 54.048 53.050 0.038 0.000 0.882 191 N CB 0.968 39.492 38.487 0.062 0.000 1.052 191 N HN 0.627 nan 8.380 nan 0.000 0.519 192 T N -5.181 109.401 114.554 0.047 0.000 2.787 192 T HA 0.481 4.832 4.350 0.002 0.000 0.297 192 T C 0.763 175.496 174.700 0.056 0.000 1.221 192 T CA -0.660 61.480 62.100 0.066 0.000 1.006 192 T CB 1.467 70.403 68.868 0.114 0.000 1.328 192 T HN -0.129 nan 8.240 nan 0.000 0.509 193 G N -0.047 108.791 108.800 0.063 0.000 3.088 193 G HA2 0.277 4.239 3.960 0.002 0.000 0.212 193 G HA3 0.277 4.239 3.960 0.002 0.000 0.212 193 G C 0.483 175.431 174.900 0.081 0.000 1.173 193 G CA -0.368 44.768 45.100 0.060 0.000 0.779 193 G HN 0.652 nan 8.290 nan 0.000 0.540 194 M N 1.839 121.501 119.600 0.103 0.000 2.238 194 M HA 0.309 4.791 4.480 0.002 0.000 0.347 194 M C 0.632 177.025 176.300 0.155 0.000 1.173 194 M CA 0.266 55.651 55.300 0.141 0.000 1.147 194 M CB 1.129 33.830 32.600 0.168 0.000 1.547 194 M HN 0.157 nan 8.290 nan 0.000 0.455 195 T N 0.701 115.371 114.554 0.193 0.000 2.907 195 T HA 0.822 5.173 4.350 0.002 0.000 0.290 195 T C -0.992 173.869 174.700 0.269 0.000 1.066 195 T CA -1.056 61.159 62.100 0.192 0.000 1.012 195 T CB 1.844 70.776 68.868 0.107 0.000 1.184 195 T HN 0.696 nan 8.240 nan 0.000 0.522 196 L N 1.473 122.833 121.223 0.228 0.000 2.436 196 L HA 0.753 5.094 4.340 0.002 0.000 0.268 196 L C -0.606 176.363 176.870 0.164 0.000 0.974 196 L CA -0.381 54.571 54.840 0.187 0.000 0.826 196 L CB 2.190 44.316 42.059 0.110 0.000 1.291 196 L HN 1.201 nan 8.230 nan 0.000 0.406 197 T N -0.641 114.023 114.554 0.184 0.000 2.916 197 T HA 0.593 4.944 4.350 0.002 0.000 0.292 197 T C -0.422 174.316 174.700 0.064 0.000 1.055 197 T CA -0.677 61.501 62.100 0.131 0.000 1.009 197 T CB 1.789 70.776 68.868 0.198 0.000 1.118 197 T HN 0.478 nan 8.240 nan 0.000 0.497 198 T N 2.475 117.053 114.554 0.041 0.000 2.743 198 T HA 0.367 4.719 4.350 0.002 0.000 0.292 198 T C 0.094 174.805 174.700 0.019 0.000 0.972 198 T CA -0.595 61.514 62.100 0.016 0.000 0.967 198 T CB 0.746 69.621 68.868 0.010 0.000 0.926 198 T HN 0.637 nan 8.240 nan 0.000 0.459 199 E N 1.878 122.082 120.200 0.008 0.000 2.409 199 E HA 0.059 4.410 4.350 0.002 0.000 0.257 199 E C 0.956 177.559 176.600 0.004 0.000 1.150 199 E CA -0.325 56.079 56.400 0.007 0.000 0.942 199 E CB 0.833 30.530 29.700 -0.005 0.000 0.979 199 E HN 0.632 nan 8.360 nan 0.000 0.447 200 E N 0.923 121.126 120.200 0.005 0.000 2.267 200 E HA -0.205 4.146 4.350 0.002 0.000 0.197 200 E C 1.077 177.678 176.600 0.000 0.000 0.998 200 E CA 1.036 57.438 56.400 0.003 0.000 0.830 200 E CB -0.067 29.635 29.700 0.003 0.000 0.751 200 E HN 0.396 nan 8.360 nan 0.000 0.491 201 N N -0.818 117.881 118.700 -0.002 0.000 2.280 201 N HA 0.038 4.780 4.740 0.002 0.000 0.192 201 N C 1.091 176.599 175.510 -0.004 0.000 1.109 201 N CA 0.819 53.867 53.050 -0.003 0.000 0.855 201 N CB 0.860 39.344 38.487 -0.005 0.000 0.974 201 N HN 0.143 nan 8.380 nan 0.000 0.482 202 G N -1.046 107.752 108.800 -0.004 0.000 2.194 202 G HA2 -0.257 3.705 3.960 0.002 0.000 0.236 202 G HA3 -0.257 3.705 3.960 0.002 0.000 0.236 202 G C -0.028 174.866 174.900 -0.010 0.000 0.987 202 G CA 0.246 45.343 45.100 -0.005 0.000 0.635 202 G HN 0.437 nan 8.290 nan 0.000 0.520 203 T N 1.888 116.433 114.554 -0.015 0.000 2.888 203 T HA 0.542 4.893 4.350 0.002 0.000 0.301 203 T C 0.740 175.417 174.700 -0.038 0.000 1.001 203 T CA 0.582 62.667 62.100 -0.026 0.000 1.147 203 T CB 1.545 70.396 68.868 -0.029 0.000 0.931 203 T HN 1.363 nan 8.240 nan 0.000 0.541 204 A N 3.345 126.132 122.820 -0.056 0.000 2.409 204 A HA 0.533 4.854 4.320 0.002 0.000 0.267 204 A C -0.265 177.247 177.584 -0.120 0.000 1.127 204 A CA -0.510 51.476 52.037 -0.084 0.000 0.795 204 A CB -0.029 18.902 19.000 -0.115 0.000 1.061 204 A HN 0.669 nan 8.150 nan 0.000 0.502 205 L N 4.514 125.663 121.223 -0.123 0.000 2.318 205 L HA 0.538 4.880 4.340 0.002 0.000 0.277 205 L C -0.646 176.048 176.870 -0.292 0.000 1.008 205 L CA -0.264 54.445 54.840 -0.219 0.000 0.846 205 L CB 0.709 42.641 42.059 -0.211 0.000 1.220 205 L HN 0.606 nan 8.230 nan 0.000 0.423 206 I N 5.108 125.499 120.570 -0.298 0.000 2.371 206 I HA 0.230 4.402 4.170 0.002 0.000 0.290 206 I C -0.095 175.862 176.117 -0.266 0.000 1.028 206 I CA -0.265 60.914 61.300 -0.201 0.000 1.345 206 I CB 0.395 38.298 38.000 -0.162 0.000 1.407 206 I HN 0.472 nan 8.210 nan 0.000 0.501 207 H N 6.084 125.167 119.070 0.023 0.000 2.541 207 H HA 0.348 4.906 4.556 0.003 0.000 0.316 207 H C -0.756 174.601 175.328 0.049 0.000 1.043 207 H CA -0.629 55.434 56.048 0.025 0.000 1.232 207 H CB 1.677 31.452 29.762 0.023 0.000 1.406 207 H HN 0.221 nan 8.280 nan 0.000 0.469 208 V N 6.877 126.867 119.914 0.126 0.000 2.370 208 V HA 0.169 4.290 4.120 0.002 0.000 0.279 208 V C -1.733 174.422 176.094 0.100 0.000 1.029 208 V CA -1.468 60.900 62.300 0.112 0.000 0.870 208 V CB 1.336 33.216 31.823 0.096 0.000 0.984 208 V HN 0.639 nan 8.190 nan 0.000 0.451 209 P HA 0.297 nan 4.420 nan 0.000 0.289 209 P C -0.274 177.061 177.300 0.058 0.000 1.299 209 P CA -0.426 62.715 63.100 0.068 0.000 0.766 209 P CB 0.737 32.472 31.700 0.059 0.000 1.226 210 A N 0.448 123.294 122.820 0.044 0.000 2.561 210 A HA 0.030 4.351 4.320 0.002 0.000 0.234 210 A C 1.867 179.474 177.584 0.039 0.000 1.055 210 A CA 0.440 52.499 52.037 0.037 0.000 0.756 210 A CB -1.006 18.010 19.000 0.027 0.000 0.986 210 A HN 0.487 nan 8.150 nan 0.000 0.505 211 S N 0.894 116.617 115.700 0.038 0.000 2.380 211 S HA -0.190 4.281 4.470 0.002 0.000 0.229 211 S C 1.891 176.506 174.600 0.026 0.000 1.043 211 S CA 1.749 59.971 58.200 0.037 0.000 1.038 211 S CB -0.273 62.946 63.200 0.031 0.000 0.872 211 S HN 0.934 nan 8.310 nan 0.000 0.456 212 E N 1.216 121.428 120.200 0.019 0.000 2.478 212 E HA -0.109 4.242 4.350 0.002 0.000 0.198 212 E C 0.833 177.442 176.600 0.015 0.000 1.046 212 E CA 0.810 57.217 56.400 0.012 0.000 0.870 212 E CB -0.231 29.474 29.700 0.009 0.000 0.818 212 E HN 0.606 nan 8.360 nan 0.000 0.527 213 E N 0.177 120.391 120.200 0.023 0.000 2.498 213 E HA 0.201 4.552 4.350 0.002 0.000 0.203 213 E C 1.848 178.468 176.600 0.034 0.000 1.013 213 E CA -0.221 56.194 56.400 0.025 0.000 0.927 213 E CB 0.195 29.911 29.700 0.026 0.000 1.012 213 E HN 0.246 nan 8.360 nan 0.000 0.482 214 I N 0.817 121.412 120.570 0.041 0.000 2.252 214 I HA -0.193 3.978 4.170 0.002 0.000 0.245 214 I C 0.574 176.715 176.117 0.041 0.000 1.102 214 I CA 0.444 61.778 61.300 0.056 0.000 1.385 214 I CB -0.190 37.854 38.000 0.074 0.000 1.064 214 I HN -0.122 nan 8.210 nan 0.000 0.414 215 S N 1.185 116.896 115.700 0.020 0.000 3.405 215 S HA -0.097 4.375 4.470 0.002 0.000 0.373 215 S C -1.939 172.663 174.600 0.003 0.000 0.939 215 S CA -0.243 57.960 58.200 0.006 0.000 1.295 215 S CB -1.778 61.427 63.200 0.008 0.000 0.919 215 S HN 0.361 nan 8.310 nan 0.000 0.535 216 P HA 0.133 nan 4.420 nan 0.000 0.271 216 P C 0.074 177.355 177.300 -0.031 0.000 1.218 216 P CA -0.366 62.725 63.100 -0.015 0.000 0.780 216 P CB 0.486 32.147 31.700 -0.064 0.000 0.901 217 N N 1.706 120.390 118.700 -0.026 0.000 2.416 217 N HA -0.028 4.714 4.740 0.002 0.000 0.271 217 N C 1.123 176.590 175.510 -0.071 0.000 1.245 217 N CA 0.299 53.327 53.050 -0.037 0.000 0.940 217 N CB -0.065 38.408 38.487 -0.024 0.000 1.175 217 N HN 0.351 nan 8.380 nan 0.000 0.483 218 T N -0.190 114.323 114.554 -0.068 0.000 3.072 218 T HA -0.041 4.311 4.350 0.002 0.000 0.266 218 T C 1.543 176.190 174.700 -0.089 0.000 1.127 218 T CA 0.737 62.785 62.100 -0.087 0.000 1.107 218 T CB -0.124 68.702 68.868 -0.070 0.000 0.910 218 T HN 0.297 nan 8.240 nan 0.000 0.513 219 S N 1.117 116.774 115.700 -0.072 0.000 2.423 219 S HA 0.055 4.527 4.470 0.002 0.000 0.231 219 S C 1.931 176.474 174.600 -0.095 0.000 1.014 219 S CA 0.557 58.719 58.200 -0.063 0.000 0.965 219 S CB -0.057 63.121 63.200 -0.036 0.000 0.785 219 S HN 0.398 nan 8.310 nan 0.000 0.495 220 K N 0.009 120.322 120.400 -0.145 0.000 2.350 220 K HA 0.401 4.722 4.320 0.002 0.000 0.196 220 K C 0.362 176.639 176.600 -0.538 0.000 1.084 220 K CA 0.369 56.492 56.287 -0.275 0.000 0.967 220 K CB 0.475 32.861 32.500 -0.189 0.000 0.950 220 K HN 0.305 nan 8.250 nan 0.000 0.512 221 I N 0.926 121.284 120.570 -0.352 0.000 2.582 221 I HA 0.331 4.502 4.170 0.002 0.000 0.292 221 I C -0.844 175.116 176.117 -0.262 0.000 1.066 221 I CA -0.705 60.381 61.300 -0.356 0.000 1.053 221 I CB 2.512 40.373 38.000 -0.231 0.000 1.241 221 I HN -0.126 nan 8.210 nan 0.000 0.421 222 M N 7.375 126.816 119.600 -0.264 0.000 2.167 222 M HA 0.529 5.011 4.480 0.002 0.000 0.333 222 M C -2.013 174.068 176.300 -0.364 0.000 1.030 222 M CA -0.639 54.521 55.300 -0.234 0.000 0.963 222 M CB 1.549 34.061 32.600 -0.147 0.000 1.589 222 M HN 0.544 nan 8.290 nan 0.000 0.431 223 L N 5.675 126.690 121.223 -0.345 0.000 2.333 223 L HA 0.681 5.023 4.340 0.002 0.000 0.280 223 L C -1.152 175.600 176.870 -0.197 0.000 1.004 223 L CA -0.550 54.052 54.840 -0.398 0.000 0.820 223 L CB 0.870 42.686 42.059 -0.404 0.000 1.247 223 L HN 0.739 nan 8.230 nan 0.000 0.416 224 R N 2.541 122.952 120.500 -0.147 0.000 2.725 224 R HA 0.391 4.732 4.340 0.002 0.000 0.277 224 R C 0.217 176.492 176.300 -0.042 0.000 0.987 224 R CA -0.688 55.366 56.100 -0.076 0.000 0.901 224 R CB 1.995 32.258 30.300 -0.062 0.000 1.207 224 R HN 0.633 nan 8.270 nan 0.000 0.463 225 S N 1.026 116.713 115.700 -0.023 0.000 2.377 225 S HA 0.110 4.582 4.470 0.002 0.000 0.223 225 S C 0.878 175.477 174.600 -0.002 0.000 1.030 225 S CA 1.013 59.209 58.200 -0.006 0.000 0.970 225 S CB 0.111 63.310 63.200 -0.001 0.000 0.830 225 S HN 0.402 nan 8.310 nan 0.000 0.473 226 M N 1.832 121.429 119.600 -0.004 0.000 2.077 226 M HA 0.223 4.705 4.480 0.002 0.000 0.348 226 M C 1.065 177.367 176.300 0.004 0.000 1.252 226 M CA -0.099 55.204 55.300 0.004 0.000 1.096 226 M CB 1.113 33.716 32.600 0.007 0.000 1.568 226 M HN 0.182 nan 8.290 nan 0.000 0.456 227 E N 2.516 122.722 120.200 0.011 0.000 2.160 227 E HA -0.168 4.183 4.350 0.002 0.000 0.195 227 E C 1.608 178.217 176.600 0.016 0.000 0.991 227 E CA 1.144 57.550 56.400 0.010 0.000 0.810 227 E CB 0.341 30.052 29.700 0.018 0.000 0.742 227 E HN 0.661 nan 8.360 nan 0.000 0.466 228 V N 1.065 120.999 119.914 0.034 0.000 2.594 228 V HA -0.225 3.896 4.120 0.002 0.000 0.253 228 V C 1.753 177.865 176.094 0.031 0.000 1.069 228 V CA 1.914 64.244 62.300 0.050 0.000 1.082 228 V CB -0.272 31.593 31.823 0.070 0.000 0.680 228 V HN 0.307 nan 8.190 nan 0.000 0.469 229 E N -0.297 119.910 120.200 0.013 0.000 2.106 229 E HA -0.190 4.161 4.350 0.002 0.000 0.192 229 E C 2.132 178.725 176.600 -0.012 0.000 0.984 229 E CA 1.502 57.902 56.400 -0.000 0.000 0.806 229 E CB -0.128 29.565 29.700 -0.012 0.000 0.750 229 E HN 0.572 nan 8.360 nan 0.000 0.458 230 L N 0.837 122.049 121.223 -0.018 0.000 2.095 230 L HA -0.129 4.212 4.340 0.002 0.000 0.204 230 L C 2.758 179.606 176.870 -0.036 0.000 1.080 230 L CA 1.186 56.007 54.840 -0.032 0.000 0.759 230 L CB -0.441 41.603 42.059 -0.026 0.000 0.914 230 L HN 0.134 nan 8.230 nan 0.000 0.439 231 S N -1.257 114.430 115.700 -0.021 0.000 2.383 231 S HA -0.155 4.316 4.470 0.002 0.000 0.227 231 S C 2.112 176.765 174.600 0.089 0.000 1.026 231 S CA 1.321 59.528 58.200 0.011 0.000 0.981 231 S CB -0.484 62.587 63.200 -0.214 0.000 0.818 231 S HN 0.286 nan 8.310 nan 0.000 0.472 232 S N 2.460 118.195 115.700 0.059 0.000 2.368 232 S HA 0.054 4.526 4.470 0.002 0.000 0.225 232 S C 2.346 176.963 174.600 0.027 0.000 1.030 232 S CA 1.114 59.353 58.200 0.066 0.000 0.999 232 S CB -0.868 62.360 63.200 0.047 0.000 0.844 232 S HN 0.792 nan 8.310 nan 0.000 0.459 233 A N 1.060 123.874 122.820 -0.010 0.000 1.933 233 A HA -0.037 4.285 4.320 0.002 0.000 0.218 233 A C 2.108 179.648 177.584 -0.073 0.000 1.175 233 A CA 1.265 53.279 52.037 -0.039 0.000 0.628 233 A CB -0.621 18.349 19.000 -0.050 0.000 0.814 233 A HN 0.416 nan 8.150 nan 0.000 0.444 234 L N -0.229 120.919 121.223 -0.124 0.000 2.056 234 L HA -0.102 4.240 4.340 0.002 0.000 0.207 234 L C 2.269 179.031 176.870 -0.181 0.000 1.078 234 L CA 2.573 57.261 54.840 -0.252 0.000 0.749 234 L CB -0.514 41.214 42.059 -0.553 0.000 0.901 234 L HN 0.470 nan 8.230 nan 0.000 0.433 235 E N -0.679 119.509 120.200 -0.020 0.000 2.118 235 E HA -0.212 4.139 4.350 0.002 0.000 0.195 235 E C 1.987 178.611 176.600 0.039 0.000 0.992 235 E CA 1.863 58.331 56.400 0.113 0.000 0.804 235 E CB -0.292 29.537 29.700 0.215 0.000 0.741 235 E HN 0.645 nan 8.360 nan 0.000 0.458 236 T N -4.046 110.513 114.554 0.007 0.000 3.100 236 T HA 0.263 4.615 4.350 0.002 0.000 0.253 236 T C 1.528 176.210 174.700 -0.030 0.000 1.118 236 T CA 0.544 62.641 62.100 -0.005 0.000 1.058 236 T CB 0.175 69.041 68.868 -0.004 0.000 0.953 236 T HN 0.346 nan 8.240 nan 0.000 0.515 237 G N 1.382 110.148 108.800 -0.056 0.000 2.157 237 G HA2 -0.311 3.650 3.960 0.002 0.000 0.248 237 G HA3 -0.311 3.650 3.960 0.002 0.000 0.248 237 G C 0.530 175.385 174.900 -0.074 0.000 0.979 237 G CA 0.520 45.574 45.100 -0.077 0.000 0.650 237 G HN 0.586 nan 8.290 nan 0.000 0.529 238 E N -0.061 120.101 120.200 -0.063 0.000 2.153 238 E HA 0.028 4.380 4.350 0.002 0.000 0.194 238 E C 1.520 178.081 176.600 -0.065 0.000 0.988 238 E CA 1.211 57.576 56.400 -0.057 0.000 0.811 238 E CB -0.093 29.578 29.700 -0.048 0.000 0.746 238 E HN 0.894 nan 8.360 nan 0.000 0.466 239 I N -3.275 117.247 120.570 -0.080 0.000 2.846 239 I HA 0.318 4.490 4.170 0.002 0.000 0.307 239 I C 0.054 176.098 176.117 -0.123 0.000 1.053 239 I CA -0.977 60.280 61.300 -0.072 0.000 1.050 239 I CB 1.955 39.927 38.000 -0.047 0.000 1.239 239 I HN -0.293 nan 8.210 nan 0.000 0.439 240 D N 1.483 121.818 120.400 -0.110 0.000 2.262 240 D HA 0.088 4.729 4.640 0.002 0.000 0.212 240 D C -0.540 175.349 176.300 -0.686 0.000 0.964 240 D CA 1.611 55.404 54.000 -0.344 0.000 0.875 240 D CB 0.363 41.046 40.800 -0.195 0.000 0.996 240 D HN 0.455 nan 8.370 nan 0.000 0.497 241 Y N -0.337 120.008 120.300 0.075 0.000 2.524 241 Y HA 0.488 5.040 4.550 0.002 0.000 0.347 241 Y C -0.807 175.135 175.900 0.070 0.000 1.005 241 Y CA -1.163 56.976 58.100 0.066 0.000 1.025 241 Y CB 2.193 40.697 38.460 0.074 0.000 1.275 241 Y HN -0.271 nan 8.280 nan 0.000 0.460 242 L N 2.404 123.712 121.223 0.141 0.000 2.476 242 L HA 0.522 4.863 4.340 0.002 0.000 0.269 242 L C -2.035 174.877 176.870 0.069 0.000 0.965 242 L CA -0.943 53.963 54.840 0.110 0.000 0.845 242 L CB 0.964 43.004 42.059 -0.030 0.000 1.259 242 L HN 0.537 nan 8.230 nan 0.000 0.403 243 Y N 6.616 126.974 120.300 0.097 0.000 2.539 243 Y HA 0.561 5.113 4.550 0.003 0.000 0.352 243 Y C 0.518 176.367 175.900 -0.086 0.000 1.004 243 Y CA 0.149 58.250 58.100 0.001 0.000 1.278 243 Y CB 0.287 38.762 38.460 0.025 0.000 1.136 243 Y HN 0.558 nan 8.280 nan 0.000 0.528 244 I N -1.567 118.985 120.570 -0.030 0.000 3.195 244 I HA 0.499 4.670 4.170 0.002 0.000 0.313 244 I C -1.443 174.550 176.117 -0.206 0.000 1.237 244 I CA -1.792 59.397 61.300 -0.186 0.000 0.963 244 I CB 1.606 39.569 38.000 -0.061 0.000 1.278 244 I HN 0.028 nan 8.210 nan 0.000 0.460 245 Y N 1.130 121.425 120.300 -0.009 0.000 2.379 245 Y HA 0.294 4.845 4.550 0.002 0.000 0.337 245 Y C 1.760 177.600 175.900 -0.100 0.000 1.238 245 Y CA -0.302 57.769 58.100 -0.049 0.000 1.405 245 Y CB 0.318 38.766 38.460 -0.020 0.000 1.310 245 Y HN 0.579 nan 8.280 nan 0.000 0.569 246 R N 0.707 121.202 120.500 -0.008 0.000 2.105 246 R HA -0.214 4.127 4.340 0.002 0.000 0.239 246 R C 2.108 178.345 176.300 -0.105 0.000 1.135 246 R CA 1.943 57.890 56.100 -0.255 0.000 0.967 246 R CB -0.269 29.863 30.300 -0.279 0.000 0.861 246 R HN 0.913 nan 8.270 nan 0.000 0.442 247 S N -0.319 115.400 115.700 0.032 0.000 2.359 247 S HA -0.126 4.346 4.470 0.002 0.000 0.224 247 S C 2.046 176.688 174.600 0.070 0.000 1.035 247 S CA 1.559 59.792 58.200 0.054 0.000 1.018 247 S CB -0.683 62.568 63.200 0.085 0.000 0.876 247 S HN 0.178 nan 8.310 nan 0.000 0.448 248 V N 2.806 122.799 119.914 0.131 0.000 2.307 248 V HA -0.094 4.028 4.120 0.002 0.000 0.245 248 V C 3.188 179.387 176.094 0.175 0.000 1.045 248 V CA 1.618 64.025 62.300 0.178 0.000 1.024 248 V CB -1.621 30.318 31.823 0.194 0.000 0.651 248 V HN 0.679 nan 8.190 nan 0.000 0.449 249 A N -0.288 122.606 122.820 0.124 0.000 1.883 249 A HA -0.269 4.053 4.320 0.002 0.000 0.217 249 A C 2.190 179.822 177.584 0.081 0.000 1.186 249 A CA 2.061 54.206 52.037 0.179 0.000 0.624 249 A CB -0.501 18.577 19.000 0.130 0.000 0.822 249 A HN 0.632 nan 8.150 nan 0.000 0.444 250 E N -0.627 119.604 120.200 0.052 0.000 2.106 250 E HA -0.207 4.145 4.350 0.002 0.000 0.192 250 E C 2.275 178.857 176.600 -0.029 0.000 0.984 250 E CA 1.178 57.610 56.400 0.054 0.000 0.806 250 E CB -0.181 29.560 29.700 0.068 0.000 0.750 250 E HN 0.738 nan 8.360 nan 0.000 0.458 251 Q N -0.272 119.495 119.800 -0.055 0.000 2.124 251 Q HA -0.165 4.177 4.340 0.002 0.000 0.202 251 Q C 1.429 177.244 176.000 -0.308 0.000 0.977 251 Q CA 1.264 56.976 55.803 -0.152 0.000 0.850 251 Q CB -0.051 28.601 28.738 -0.143 0.000 0.901 251 Q HN 0.415 nan 8.270 nan 0.000 0.429 252 H N -1.579 117.270 119.070 -0.368 0.000 2.548 252 H HA 0.176 4.734 4.556 0.002 0.000 0.265 252 H C 0.901 175.868 175.328 -0.601 0.000 0.969 252 H CA 0.603 56.260 56.048 -0.651 0.000 1.155 252 H CB 0.586 29.526 29.762 -1.370 0.000 1.394 252 H HN 0.412 nan 8.280 nan 0.000 0.570 253 G N 0.281 108.934 108.800 -0.245 0.000 2.198 253 G HA2 -0.296 3.665 3.960 0.002 0.000 0.260 253 G HA3 -0.296 3.665 3.960 0.002 0.000 0.260 253 G C -0.309 174.604 174.900 0.021 0.000 1.025 253 G CA -0.119 44.927 45.100 -0.091 0.000 0.769 253 G HN 0.144 nan 8.290 nan 0.000 0.507 254 F N 1.065 121.056 119.950 0.068 0.000 2.418 254 F HA 0.441 4.969 4.527 0.002 0.000 0.341 254 F C 1.230 177.011 175.800 -0.031 0.000 1.120 254 F CA -1.261 56.742 58.000 0.004 0.000 1.232 254 F CB 0.506 39.519 39.000 0.022 0.000 1.175 254 F HN 0.237 nan 8.300 nan 0.000 0.569 255 E N 1.176 121.348 120.200 -0.046 0.000 2.371 255 E HA 0.342 4.694 4.350 0.002 0.000 0.257 255 E C -1.425 175.008 176.600 -0.279 0.000 1.134 255 E CA -0.239 55.928 56.400 -0.387 0.000 0.919 255 E CB 0.896 30.028 29.700 -0.947 0.000 1.025 255 E HN 0.554 nan 8.360 nan 0.000 0.438 256 Y N -3.309 116.853 120.300 -0.229 0.000 2.624 256 Y HA 0.474 5.026 4.550 0.003 0.000 0.334 256 Y C -1.338 174.689 175.900 0.213 0.000 1.155 256 Y CA -1.437 56.691 58.100 0.046 0.000 1.046 256 Y CB 0.527 39.018 38.460 0.052 0.000 1.316 256 Y HN 0.137 nan 8.280 nan 0.000 0.457 257 V N 2.869 123.030 119.914 0.412 0.000 2.406 257 V HA 0.674 4.796 4.120 0.002 0.000 0.272 257 V C 0.537 176.751 176.094 0.199 0.000 1.043 257 V CA -0.305 62.128 62.300 0.220 0.000 0.915 257 V CB 0.556 32.429 31.823 0.083 0.000 0.988 257 V HN 1.009 nan 8.190 nan 0.000 0.466 258 A N 6.723 129.658 122.820 0.190 0.000 2.440 258 A HA 0.641 4.962 4.320 0.002 0.000 0.251 258 A C -0.278 177.320 177.584 0.024 0.000 1.089 258 A CA -0.179 51.956 52.037 0.163 0.000 0.779 258 A CB 0.071 19.172 19.000 0.169 0.000 1.022 258 A HN 0.812 nan 8.150 nan 0.000 0.492 259 L N 2.999 124.191 121.223 -0.053 0.000 2.352 259 L HA 0.420 4.762 4.340 0.002 0.000 0.269 259 L C -2.176 174.629 176.870 -0.109 0.000 1.034 259 L CA -2.278 52.486 54.840 -0.127 0.000 0.806 259 L CB 1.531 43.439 42.059 -0.253 0.000 1.244 259 L HN 0.424 nan 8.230 nan 0.000 0.447 260 P HA 0.043 nan 4.420 nan 0.000 0.265 260 P C -2.039 175.082 177.300 -0.299 0.000 1.193 260 P CA -0.979 61.919 63.100 -0.335 0.000 0.765 260 P CB 0.085 31.226 31.700 -0.932 0.000 0.823 261 P HA -0.205 nan 4.420 nan 0.000 0.219 261 P C 1.028 178.033 177.300 -0.490 0.000 1.146 261 P CA 1.434 64.402 63.100 -0.220 0.000 0.808 261 P CB -0.299 31.341 31.700 -0.101 0.000 0.779 262 A N 0.214 122.538 122.820 -0.826 0.000 2.070 262 A HA -0.117 4.205 4.320 0.002 0.000 0.220 262 A C 2.067 179.587 177.584 -0.106 0.000 1.159 262 A CA 1.672 53.258 52.037 -0.752 0.000 0.656 262 A CB -1.242 17.511 19.000 -0.411 0.000 0.800 262 A HN 0.444 nan 8.150 nan 0.000 0.453 263 I N -4.323 116.192 120.570 -0.091 0.000 4.403 263 I HA 0.199 4.370 4.170 0.002 0.000 0.331 263 I C 0.876 176.967 176.117 -0.043 0.000 1.327 263 I CA 0.664 61.978 61.300 0.024 0.000 1.175 263 I CB 0.418 38.398 38.000 -0.034 0.000 1.165 263 I HN 0.093 nan 8.210 nan 0.000 0.413 264 D N 2.286 122.636 120.400 -0.084 0.000 2.339 264 D HA 0.016 4.657 4.640 0.002 0.000 0.217 264 D C 1.209 177.369 176.300 -0.233 0.000 1.050 264 D CA -0.015 53.904 54.000 -0.135 0.000 0.856 264 D CB -0.079 40.663 40.800 -0.097 0.000 0.922 264 D HN 0.520 nan 8.370 nan 0.000 0.518 265 L N 0.088 120.955 121.223 -0.594 0.000 4.496 265 L HA -0.276 4.066 4.340 0.002 0.000 0.419 265 L C 1.389 178.047 176.870 -0.352 0.000 1.139 265 L CA 0.697 54.956 54.840 -0.968 0.000 0.975 265 L CB -2.625 39.112 42.059 -0.536 0.000 2.099 265 L HN 0.277 nan 8.230 nan 0.000 0.818 266 S N -3.383 112.283 115.700 -0.057 0.000 2.503 266 S HA 0.179 4.650 4.470 0.002 0.000 0.217 266 S C 0.725 175.428 174.600 0.172 0.000 0.999 266 S CA 0.403 58.637 58.200 0.057 0.000 0.914 266 S CB 0.574 63.809 63.200 0.058 0.000 0.782 266 S HN 0.317 nan 8.310 nan 0.000 0.520 267 S N 1.313 117.239 115.700 0.375 0.000 2.552 267 S HA 0.530 5.002 4.470 0.002 0.000 0.314 267 S C 0.724 175.503 174.600 0.298 0.000 1.099 267 S CA -0.739 57.657 58.200 0.327 0.000 1.070 267 S CB 1.560 65.003 63.200 0.406 0.000 0.998 267 S HN 0.292 nan 8.310 nan 0.000 0.474 268 L N 2.401 123.713 121.223 0.147 0.000 2.081 268 L HA -0.212 4.129 4.340 0.002 0.000 0.212 268 L C 2.620 179.495 176.870 0.008 0.000 1.080 268 L CA 1.539 56.428 54.840 0.082 0.000 0.754 268 L CB -0.459 41.600 42.059 -0.001 0.000 0.893 268 L HN 0.779 nan 8.230 nan 0.000 0.433 269 E N -0.915 119.256 120.200 -0.048 0.000 2.338 269 E HA -0.217 4.135 4.350 0.002 0.000 0.197 269 E C 0.973 177.327 176.600 -0.411 0.000 1.007 269 E CA 1.106 57.374 56.400 -0.220 0.000 0.849 269 E CB -0.189 29.343 29.700 -0.280 0.000 0.774 269 E HN 0.529 nan 8.360 nan 0.000 0.506 270 Y N 0.061 120.212 120.300 -0.247 0.000 2.607 270 Y HA 0.462 5.013 4.550 0.002 0.000 0.266 270 Y C 2.021 177.420 175.900 -0.836 0.000 1.178 270 Y CA -0.082 57.698 58.100 -0.533 0.000 1.226 270 Y CB 0.502 38.568 38.460 -0.657 0.000 1.144 270 Y HN 0.157 nan 8.280 nan 0.000 0.528 271 A N 0.064 122.704 122.820 -0.300 0.000 1.917 271 A HA -0.227 4.094 4.320 0.002 0.000 0.219 271 A C 1.862 179.402 177.584 -0.073 0.000 1.182 271 A CA 2.345 54.325 52.037 -0.094 0.000 0.633 271 A CB -0.357 18.673 19.000 0.050 0.000 0.819 271 A HN 0.328 nan 8.150 nan 0.000 0.448 272 D N -0.900 119.446 120.400 -0.091 0.000 2.269 272 D HA -0.096 4.546 4.640 0.002 0.000 0.208 272 D C 1.681 177.963 176.300 -0.030 0.000 0.963 272 D CA 1.183 55.158 54.000 -0.041 0.000 0.864 272 D CB -0.337 40.439 40.800 -0.040 0.000 0.936 272 D HN 0.540 nan 8.370 nan 0.000 0.505 273 N N -0.349 118.306 118.700 -0.076 0.000 2.207 273 N HA -0.142 4.599 4.740 0.002 0.000 0.182 273 N C 1.475 177.028 175.510 0.073 0.000 1.020 273 N CA 0.782 53.825 53.050 -0.012 0.000 0.858 273 N CB -0.109 38.386 38.487 0.013 0.000 0.991 273 N HN 0.032 nan 8.380 nan 0.000 0.427 274 Y N 0.852 121.197 120.300 0.075 0.000 2.274 274 Y HA -0.081 4.471 4.550 0.002 0.000 0.290 274 Y C 2.601 178.514 175.900 0.022 0.000 1.145 274 Y CA 1.043 59.171 58.100 0.045 0.000 1.203 274 Y CB -1.303 37.191 38.460 0.057 0.000 0.984 274 Y HN 0.161 nan 8.280 nan 0.000 0.533 275 S N -0.268 115.528 115.700 0.160 0.000 2.603 275 S HA -0.083 4.389 4.470 0.002 0.000 0.229 275 S C 1.413 176.038 174.600 0.040 0.000 0.972 275 S CA 0.375 58.624 58.200 0.081 0.000 0.935 275 S CB -0.415 62.817 63.200 0.054 0.000 0.769 275 S HN 0.435 nan 8.310 nan 0.000 0.536 276 K N 0.595 121.023 120.400 0.047 0.000 2.525 276 K HA 0.256 4.577 4.320 0.002 0.000 0.192 276 K C 0.043 176.638 176.600 -0.007 0.000 1.029 276 K CA 0.144 56.442 56.287 0.018 0.000 1.029 276 K CB 0.218 32.733 32.500 0.024 0.000 0.814 276 K HN 0.334 nan 8.250 nan 0.000 0.503 277 V N 0.960 120.869 119.914 -0.008 0.000 2.709 277 V HA 0.253 4.375 4.120 0.002 0.000 0.308 277 V C -1.632 174.420 176.094 -0.070 0.000 1.062 277 V CA -0.659 61.607 62.300 -0.057 0.000 0.901 277 V CB 1.956 33.738 31.823 -0.069 0.000 1.003 277 V HN 0.083 nan 8.190 nan 0.000 0.425 278 Q N 3.565 123.297 119.800 -0.114 0.000 2.423 278 Q HA 0.745 5.087 4.340 0.002 0.000 0.278 278 Q C -1.787 174.101 176.000 -0.188 0.000 1.097 278 Q CA -0.841 54.877 55.803 -0.141 0.000 0.809 278 Q CB 2.999 31.658 28.738 -0.132 0.000 1.391 278 Q HN 0.588 nan 8.270 nan 0.000 0.428 279 V N 1.258 121.044 119.914 -0.214 0.000 2.483 279 V HA 0.258 4.380 4.120 0.002 0.000 0.297 279 V C -0.692 175.269 176.094 -0.221 0.000 1.027 279 V CA -0.666 61.506 62.300 -0.214 0.000 0.855 279 V CB 1.726 33.443 31.823 -0.178 0.000 0.995 279 V HN 0.710 nan 8.190 nan 0.000 0.424 280 E N 5.481 125.554 120.200 -0.211 0.000 2.081 280 E HA 0.500 4.851 4.350 0.002 0.000 0.281 280 E C -0.535 176.031 176.600 -0.057 0.000 0.986 280 E CA -0.515 55.799 56.400 -0.142 0.000 0.796 280 E CB 0.973 30.582 29.700 -0.152 0.000 1.085 280 E HN 0.637 nan 8.360 nan 0.000 0.398 281 M N 3.200 122.773 119.600 -0.044 0.000 2.197 281 M HA 0.050 4.532 4.480 0.002 0.000 0.305 281 M C 1.429 177.745 176.300 0.026 0.000 1.162 281 M CA -0.282 55.022 55.300 0.006 0.000 1.099 281 M CB 1.163 33.767 32.600 0.008 0.000 1.430 281 M HN 0.464 nan 8.290 nan 0.000 0.481 282 V N 1.887 121.825 119.914 0.041 0.000 2.380 282 V HA -0.305 3.817 4.120 0.002 0.000 0.251 282 V C 1.904 178.016 176.094 0.029 0.000 1.063 282 V CA 2.688 65.013 62.300 0.041 0.000 1.055 282 V CB -0.724 31.124 31.823 0.041 0.000 0.657 282 V HN 1.028 nan 8.190 nan 0.000 0.455 283 N N 0.485 119.198 118.700 0.022 0.000 2.453 283 N HA 0.118 4.860 4.740 0.002 0.000 0.183 283 N C 1.444 176.959 175.510 0.009 0.000 1.041 283 N CA 1.549 54.607 53.050 0.014 0.000 0.900 283 N CB -0.252 38.242 38.487 0.011 0.000 0.961 283 N HN 0.745 nan 8.380 nan 0.000 0.443 284 G N -0.624 108.181 108.800 0.008 0.000 2.238 284 G HA2 -0.291 3.670 3.960 0.002 0.000 0.217 284 G HA3 -0.291 3.670 3.960 0.002 0.000 0.217 284 G C -0.276 174.615 174.900 -0.016 0.000 0.996 284 G CA 0.062 45.164 45.100 0.004 0.000 0.632 284 G HN 0.569 nan 8.290 nan 0.000 0.503 285 E N 0.872 121.057 120.200 -0.025 0.000 2.415 285 E HA 0.390 4.742 4.350 0.002 0.000 0.263 285 E C -0.141 176.409 176.600 -0.082 0.000 0.995 285 E CA -0.052 56.319 56.400 -0.048 0.000 0.915 285 E CB 0.700 30.374 29.700 -0.043 0.000 0.951 285 E HN 0.177 nan 8.360 nan 0.000 0.449 286 V N 5.598 125.453 119.914 -0.099 0.000 2.459 286 V HA 0.291 4.413 4.120 0.002 0.000 0.295 286 V C 0.008 175.993 176.094 -0.181 0.000 1.029 286 V CA -0.724 61.492 62.300 -0.140 0.000 0.874 286 V CB 1.413 33.170 31.823 -0.111 0.000 0.985 286 V HN 0.554 nan 8.190 nan 0.000 0.438 287 V N 1.662 121.410 119.914 -0.277 0.000 2.667 287 V HA 0.805 4.927 4.120 0.002 0.000 0.308 287 V C -0.123 175.824 176.094 -0.244 0.000 1.048 287 V CA -0.333 61.769 62.300 -0.330 0.000 0.928 287 V CB 1.833 33.237 31.823 -0.698 0.000 1.004 287 V HN 0.775 nan 8.190 nan 0.000 0.444 288 T N 2.519 116.981 114.554 -0.153 0.000 2.829 288 T HA 0.643 4.995 4.350 0.002 0.000 0.280 288 T C 0.492 175.177 174.700 -0.025 0.000 0.999 288 T CA 0.123 62.175 62.100 -0.079 0.000 0.983 288 T CB 1.468 70.311 68.868 -0.042 0.000 0.968 288 T HN 1.347 nan 8.240 nan 0.000 0.446 289 G N 2.264 111.069 108.800 0.009 0.000 2.225 289 G HA2 0.425 4.387 3.960 0.002 0.000 0.245 289 G HA3 0.425 4.387 3.960 0.002 0.000 0.245 289 G C -0.056 174.921 174.900 0.129 0.000 1.249 289 G CA -0.203 44.932 45.100 0.059 0.000 0.919 289 G HN 0.918 nan 8.290 nan 0.000 0.486 290 S N 2.290 118.047 115.700 0.096 0.000 2.565 290 S HA 0.671 5.143 4.470 0.002 0.000 0.269 290 S C -3.316 171.351 174.600 0.111 0.000 1.153 290 S CA -1.414 56.894 58.200 0.181 0.000 0.835 290 S CB 2.214 65.478 63.200 0.107 0.000 1.122 290 S HN 0.350 nan 8.310 nan 0.000 0.462 291 P HA 0.311 nan 4.420 nan 0.000 0.268 291 P C -0.813 176.517 177.300 0.050 0.000 1.204 291 P CA -0.117 63.093 63.100 0.183 0.000 0.768 291 P CB 0.082 31.958 31.700 0.294 0.000 0.842 292 I N 3.103 123.641 120.570 -0.053 0.000 2.241 292 I HA 0.177 4.348 4.170 0.002 0.000 0.294 292 I C -0.302 175.692 176.117 -0.204 0.000 1.145 292 I CA -0.211 60.992 61.300 -0.161 0.000 1.261 292 I CB 0.157 38.014 38.000 -0.238 0.000 1.475 292 I HN -0.041 nan 8.210 nan 0.000 0.533 293 V N 5.880 125.713 119.914 -0.135 0.000 2.588 293 V HA 0.345 4.466 4.120 0.002 0.000 0.304 293 V C -0.477 175.530 176.094 -0.146 0.000 1.042 293 V CA -0.755 61.477 62.300 -0.113 0.000 0.877 293 V CB 1.810 33.632 31.823 -0.002 0.000 0.996 293 V HN 0.338 nan 8.190 nan 0.000 0.425 294 Y N 2.201 122.355 120.300 -0.244 0.000 2.309 294 Y HA 0.610 5.162 4.550 0.002 0.000 0.327 294 Y C 0.985 176.713 175.900 -0.286 0.000 1.172 294 Y CA 0.345 58.228 58.100 -0.363 0.000 1.280 294 Y CB 1.523 39.476 38.460 -0.845 0.000 1.234 294 Y HN 0.720 nan 8.280 nan 0.000 0.512 295 G N 1.378 110.350 108.800 0.288 0.000 2.519 295 G HA2 0.574 4.535 3.960 0.002 0.000 0.307 295 G HA3 0.574 4.535 3.960 0.002 0.000 0.307 295 G C -1.950 173.325 174.900 0.625 0.000 1.266 295 G CA -0.677 44.710 45.100 0.478 0.000 0.970 295 G HN 0.568 nan 8.290 nan 0.000 0.481 296 V N 0.026 120.287 119.914 0.577 0.000 2.876 296 V HA 0.917 5.039 4.120 0.002 0.000 0.312 296 V C -0.481 175.695 176.094 0.137 0.000 1.085 296 V CA -0.202 62.309 62.300 0.351 0.000 0.945 296 V CB 2.348 34.288 31.823 0.196 0.000 1.017 296 V HN 1.085 nan 8.190 nan 0.000 0.428 297 T N 5.127 119.625 114.554 -0.093 0.000 2.843 297 T HA 0.605 4.956 4.350 0.002 0.000 0.302 297 T C -1.501 172.959 174.700 -0.401 0.000 1.232 297 T CA -0.429 61.290 62.100 -0.636 0.000 1.009 297 T CB 1.428 69.933 68.868 -0.604 0.000 1.254 297 T HN 0.549 nan 8.240 nan 0.000 0.504 298 I N 3.882 124.130 120.570 -0.537 0.000 2.328 298 I HA 0.347 4.519 4.170 0.002 0.000 0.287 298 I C -2.204 173.808 176.117 -0.174 0.000 1.012 298 I CA -2.332 58.892 61.300 -0.126 0.000 1.195 298 I CB 1.887 40.001 38.000 0.190 0.000 1.350 298 I HN 0.444 nan 8.210 nan 0.000 0.464 299 P HA 0.055 nan 4.420 nan 0.000 0.267 299 P C 0.251 177.550 177.300 -0.002 0.000 1.200 299 P CA -0.055 63.013 63.100 -0.052 0.000 0.772 299 P CB 0.538 32.222 31.700 -0.027 0.000 0.855 300 N N 1.988 120.704 118.700 0.028 0.000 2.348 300 N HA -0.135 4.606 4.740 0.002 0.000 0.185 300 N C 0.875 176.405 175.510 0.034 0.000 1.019 300 N CA 1.058 54.126 53.050 0.030 0.000 0.880 300 N CB -0.524 37.964 38.487 0.001 0.000 0.965 300 N HN 0.525 nan 8.380 nan 0.000 0.437 301 N N -0.124 118.610 118.700 0.056 0.000 2.238 301 N HA 0.122 4.863 4.740 0.002 0.000 0.222 301 N C -0.303 175.219 175.510 0.020 0.000 1.133 301 N CA -0.286 52.793 53.050 0.048 0.000 0.854 301 N CB -0.215 38.326 38.487 0.092 0.000 1.041 301 N HN -0.074 nan 8.380 nan 0.000 0.510 302 A N 0.832 123.654 122.820 0.003 0.000 2.567 302 A HA 0.038 4.359 4.320 0.002 0.000 0.240 302 A C 1.012 178.587 177.584 -0.015 0.000 1.053 302 A CA -0.045 51.977 52.037 -0.027 0.000 0.755 302 A CB 0.198 19.184 19.000 -0.023 0.000 0.978 302 A HN 0.432 nan 8.150 nan 0.000 0.507 303 E N 1.122 121.304 120.200 -0.031 0.000 2.216 303 E HA -0.076 4.275 4.350 0.002 0.000 0.192 303 E C 0.069 176.662 176.600 -0.011 0.000 0.988 303 E CA 0.508 56.897 56.400 -0.017 0.000 0.834 303 E CB 0.172 29.858 29.700 -0.022 0.000 0.772 303 E HN 0.635 nan 8.360 nan 0.000 0.479 304 N N 0.275 118.963 118.700 -0.019 0.000 2.841 304 N HA 0.034 4.775 4.740 0.002 0.000 0.257 304 N C 0.343 175.853 175.510 0.002 0.000 1.396 304 N CA -0.024 53.022 53.050 -0.007 0.000 0.823 304 N CB 0.863 39.344 38.487 -0.010 0.000 1.162 304 N HN -0.041 nan 8.380 nan 0.000 0.503 305 S N 0.953 116.664 115.700 0.018 0.000 2.402 305 S HA -0.109 4.363 4.470 0.002 0.000 0.229 305 S C 1.277 175.909 174.600 0.053 0.000 1.021 305 S CA 0.930 59.156 58.200 0.042 0.000 0.974 305 S CB 0.001 63.236 63.200 0.058 0.000 0.800 305 S HN 0.383 nan 8.310 nan 0.000 0.484 306 E N 1.334 121.559 120.200 0.042 0.000 2.072 306 E HA 0.035 4.387 4.350 0.002 0.000 0.191 306 E C 1.938 178.570 176.600 0.054 0.000 0.985 306 E CA 0.911 57.338 56.400 0.045 0.000 0.801 306 E CB -0.431 29.290 29.700 0.035 0.000 0.750 306 E HN 0.400 nan 8.360 nan 0.000 0.452 307 L N 0.403 121.655 121.223 0.048 0.000 2.109 307 L HA -0.002 4.339 4.340 0.002 0.000 0.207 307 L C 2.068 178.979 176.870 0.068 0.000 1.086 307 L CA 1.578 56.463 54.840 0.075 0.000 0.760 307 L CB -0.638 41.460 42.059 0.064 0.000 0.910 307 L HN 0.127 nan 8.230 nan 0.000 0.437 308 A N -1.588 121.246 122.820 0.023 0.000 1.908 308 A HA -0.226 4.095 4.320 0.002 0.000 0.218 308 A C 2.272 179.906 177.584 0.082 0.000 1.181 308 A CA 2.323 54.370 52.037 0.016 0.000 0.627 308 A CB -1.161 17.851 19.000 0.020 0.000 0.818 308 A HN 0.471 nan 8.150 nan 0.000 0.445 309 T N 0.136 114.745 114.554 0.092 0.000 2.684 309 T HA -0.176 4.176 4.350 0.002 0.000 0.267 309 T C 1.747 176.492 174.700 0.074 0.000 1.036 309 T CA 1.795 63.946 62.100 0.085 0.000 1.148 309 T CB -0.317 68.587 68.868 0.061 0.000 0.863 309 T HN 0.684 nan 8.240 nan 0.000 0.436 310 E N -0.006 120.263 120.200 0.114 0.000 2.110 310 E HA -0.085 4.266 4.350 0.002 0.000 0.193 310 E C 1.884 178.600 176.600 0.194 0.000 0.988 310 E CA 0.846 57.366 56.400 0.200 0.000 0.804 310 E CB -0.256 29.608 29.700 0.274 0.000 0.745 310 E HN 0.478 nan 8.360 nan 0.000 0.458 311 F N 1.139 120.940 119.950 -0.249 0.000 2.113 311 F HA -0.192 4.336 4.527 0.003 0.000 0.297 311 F C 2.102 177.699 175.800 -0.337 0.000 1.103 311 F CA 1.050 58.645 58.000 -0.675 0.000 1.248 311 F CB -0.086 38.335 39.000 -0.965 0.000 0.999 311 F HN -0.213 nan 8.300 nan 0.000 0.475 312 V N 0.415 120.275 119.914 -0.090 0.000 2.515 312 V HA -0.253 3.868 4.120 0.002 0.000 0.250 312 V C 2.690 178.679 176.094 -0.175 0.000 1.058 312 V CA 1.495 63.718 62.300 -0.128 0.000 1.064 312 V CB -1.524 30.351 31.823 0.086 0.000 0.675 312 V HN 0.472 nan 8.190 nan 0.000 0.461 313 A N -0.027 122.732 122.820 -0.103 0.000 1.902 313 A HA -0.211 4.111 4.320 0.002 0.000 0.217 313 A C 2.174 179.688 177.584 -0.117 0.000 1.181 313 A CA 2.095 54.083 52.037 -0.082 0.000 0.623 313 A CB -0.537 18.453 19.000 -0.016 0.000 0.818 313 A HN 0.452 nan 8.150 nan 0.000 0.443 314 L N -0.810 120.319 121.223 -0.157 0.000 2.046 314 L HA -0.111 4.230 4.340 0.002 0.000 0.208 314 L C 2.278 178.975 176.870 -0.288 0.000 1.077 314 L CA 1.938 56.669 54.840 -0.182 0.000 0.747 314 L CB -0.528 41.434 42.059 -0.163 0.000 0.896 314 L HN 0.394 nan 8.230 nan 0.000 0.432 315 L N -0.785 120.150 121.223 -0.479 0.000 2.017 315 L HA -0.187 4.155 4.340 0.002 0.000 0.208 315 L C 2.124 178.808 176.870 -0.310 0.000 1.073 315 L CA 1.949 56.497 54.840 -0.486 0.000 0.745 315 L CB -0.616 41.020 42.059 -0.705 0.000 0.894 315 L HN 0.285 nan 8.230 nan 0.000 0.432 316 L N -0.801 120.276 121.223 -0.244 0.000 2.341 316 L HA 0.175 4.516 4.340 0.002 0.000 0.214 316 L C 1.558 178.377 176.870 -0.085 0.000 1.115 316 L CA 0.195 54.949 54.840 -0.143 0.000 0.820 316 L CB -1.030 40.966 42.059 -0.105 0.000 0.944 316 L HN 0.395 nan 8.230 nan 0.000 0.452 317 G N -0.691 108.055 108.800 -0.090 0.000 2.563 317 G HA2 0.024 3.985 3.960 0.002 0.000 0.283 317 G HA3 0.024 3.985 3.960 0.002 0.000 0.283 317 G C 0.588 175.468 174.900 -0.033 0.000 1.309 317 G CA -0.229 44.839 45.100 -0.053 0.000 1.022 317 G HN 0.009 nan 8.290 nan 0.000 0.501 318 E N -1.048 119.141 120.200 -0.018 0.000 2.160 318 E HA -0.114 4.238 4.350 0.002 0.000 0.195 318 E C 2.581 179.183 176.600 0.003 0.000 0.991 318 E CA 2.009 58.407 56.400 -0.003 0.000 0.810 318 E CB -0.338 29.361 29.700 -0.002 0.000 0.742 318 E HN 0.428 nan 8.360 nan 0.000 0.466 319 T N -1.010 113.537 114.554 -0.011 0.000 2.737 319 T HA -0.089 4.262 4.350 0.002 0.000 0.265 319 T C 1.758 176.458 174.700 0.000 0.000 1.038 319 T CA 1.319 63.413 62.100 -0.010 0.000 1.144 319 T CB -0.735 68.119 68.868 -0.023 0.000 0.866 319 T HN 0.402 nan 8.240 nan 0.000 0.434 320 G N 0.830 109.616 108.800 -0.022 0.000 2.422 320 G HA2 -0.202 3.759 3.960 0.002 0.000 0.218 320 G HA3 -0.202 3.759 3.960 0.002 0.000 0.218 320 G C 1.515 176.511 174.900 0.160 0.000 1.146 320 G CA 0.570 45.687 45.100 0.028 0.000 0.769 320 G HN 0.479 nan 8.290 nan 0.000 0.547 321 Q N -0.643 119.207 119.800 0.083 0.000 2.061 321 Q HA -0.186 4.156 4.340 0.002 0.000 0.204 321 Q C 2.612 178.698 176.000 0.144 0.000 0.984 321 Q CA 1.698 57.567 55.803 0.110 0.000 0.846 321 Q CB -0.184 28.588 28.738 0.057 0.000 0.902 321 Q HN 0.450 nan 8.270 nan 0.000 0.421 322 Q N 0.777 120.633 119.800 0.094 0.000 2.119 322 Q HA -0.092 4.249 4.340 0.002 0.000 0.201 322 Q C 1.750 177.798 176.000 0.080 0.000 0.972 322 Q CA 1.302 57.151 55.803 0.076 0.000 0.847 322 Q CB -0.141 28.623 28.738 0.043 0.000 0.903 322 Q HN 0.414 nan 8.270 nan 0.000 0.433 323 I N -0.546 120.073 120.570 0.082 0.000 2.208 323 I HA -0.272 3.899 4.170 0.002 0.000 0.245 323 I C 1.597 177.710 176.117 -0.006 0.000 1.097 323 I CA 1.207 62.521 61.300 0.023 0.000 1.363 323 I CB -0.248 37.750 38.000 -0.003 0.000 1.051 323 I HN 0.183 nan 8.210 nan 0.000 0.413 324 F N 0.419 120.387 119.950 0.030 0.000 2.206 324 F HA -0.126 4.402 4.527 0.002 0.000 0.298 324 F C 2.316 178.145 175.800 0.049 0.000 1.090 324 F CA 1.209 59.239 58.000 0.051 0.000 1.323 324 F CB -0.285 38.769 39.000 0.090 0.000 1.028 324 F HN -0.075 nan 8.300 nan 0.000 0.492 325 I N 0.114 120.808 120.570 0.207 0.000 2.163 325 I HA -0.320 3.852 4.170 0.002 0.000 0.243 325 I C 2.082 178.250 176.117 0.086 0.000 1.085 325 I CA 1.645 63.025 61.300 0.133 0.000 1.347 325 I CB -0.431 37.633 38.000 0.107 0.000 1.044 325 I HN 0.147 nan 8.210 nan 0.000 0.408 326 E N 0.403 120.635 120.200 0.052 0.000 2.338 326 E HA -0.134 4.217 4.350 0.002 0.000 0.197 326 E C 1.009 177.607 176.600 -0.003 0.000 1.007 326 E CA 0.586 56.998 56.400 0.021 0.000 0.849 326 E CB -0.053 29.649 29.700 0.003 0.000 0.774 326 E HN 0.491 nan 8.360 nan 0.000 0.506 327 N N -0.231 118.451 118.700 -0.029 0.000 2.235 327 N HA 0.044 4.785 4.740 0.002 0.000 0.209 327 N C 0.516 176.024 175.510 -0.003 0.000 1.122 327 N CA 0.629 53.645 53.050 -0.057 0.000 0.845 327 N CB 1.478 39.864 38.487 -0.168 0.000 1.004 327 N HN 0.175 nan 8.380 nan 0.000 0.499 328 G N 1.511 110.337 108.800 0.044 0.000 2.198 328 G HA2 -0.292 3.670 3.960 0.002 0.000 0.260 328 G HA3 -0.292 3.670 3.960 0.002 0.000 0.260 328 G C -0.084 174.870 174.900 0.089 0.000 1.025 328 G CA 0.014 45.151 45.100 0.062 0.000 0.769 328 G HN 0.430 nan 8.290 nan 0.000 0.507 329 Q N -0.045 119.841 119.800 0.145 0.000 2.907 329 Q HA 0.311 4.652 4.340 0.002 0.000 0.262 329 Q C -2.655 173.514 176.000 0.280 0.000 0.997 329 Q CA -1.937 54.012 55.803 0.243 0.000 0.797 329 Q CB 1.850 30.791 28.738 0.338 0.000 1.228 329 Q HN 0.214 nan 8.270 nan 0.000 0.466 330 P HA -0.039 nan 4.420 nan 0.000 0.261 330 P C -2.381 174.995 177.300 0.127 0.000 1.183 330 P CA -0.610 62.580 63.100 0.151 0.000 0.761 330 P CB 0.050 31.817 31.700 0.112 0.000 0.785 331 P HA 0.161 nan 4.420 nan 0.000 0.274 331 P C -0.336 176.988 177.300 0.040 0.000 1.231 331 P CA 0.098 63.231 63.100 0.056 0.000 0.790 331 P CB 0.774 32.518 31.700 0.073 0.000 0.951 332 I N 1.975 122.555 120.570 0.016 0.000 2.312 332 I HA 0.220 4.391 4.170 0.002 0.000 0.291 332 I C -0.097 176.034 176.117 0.023 0.000 1.031 332 I CA -0.541 60.768 61.300 0.015 0.000 1.293 332 I CB 1.023 39.017 38.000 -0.010 0.000 1.403 332 I HN -0.009 nan 8.210 nan 0.000 0.484 333 V N 7.295 127.221 119.914 0.021 0.000 2.482 333 V HA 0.374 4.496 4.120 0.002 0.000 0.295 333 V C -1.972 174.127 176.094 0.008 0.000 1.026 333 V CA -1.347 60.963 62.300 0.017 0.000 0.856 333 V CB 1.354 33.190 31.823 0.022 0.000 1.001 333 V HN 0.637 nan 8.190 nan 0.000 0.424 334 P HA 0.489 nan 4.420 nan 0.000 0.272 334 P C -0.083 177.219 177.300 0.002 0.000 1.230 334 P CA -0.236 62.862 63.100 -0.003 0.000 0.788 334 P CB 0.552 32.244 31.700 -0.015 0.000 0.949 335 A N 1.587 124.415 122.820 0.013 0.000 2.483 335 A HA 0.227 4.549 4.320 0.002 0.000 0.238 335 A C 0.168 177.758 177.584 0.010 0.000 1.070 335 A CA -0.123 51.936 52.037 0.037 0.000 0.770 335 A CB -0.501 18.550 19.000 0.086 0.000 1.008 335 A HN 0.515 nan 8.150 nan 0.000 0.497 336 I N 1.556 122.127 120.570 0.002 0.000 2.315 336 I HA 0.469 4.641 4.170 0.002 0.000 0.291 336 I C 0.612 176.712 176.117 -0.028 0.000 1.006 336 I CA 0.085 61.367 61.300 -0.029 0.000 1.265 336 I CB 1.370 39.335 38.000 -0.059 0.000 1.387 336 I HN 0.682 nan 8.210 nan 0.000 0.475 337 A N 5.262 128.051 122.820 -0.052 0.000 2.340 337 A HA 0.723 5.045 4.320 0.002 0.000 0.331 337 A C -0.683 176.796 177.584 -0.174 0.000 1.140 337 A CA -0.511 51.476 52.037 -0.083 0.000 0.801 337 A CB 1.519 20.487 19.000 -0.053 0.000 1.234 337 A HN 0.658 nan 8.150 nan 0.000 0.469 338 E N 0.606 120.582 120.200 -0.373 0.000 2.171 338 E HA 0.528 4.879 4.350 0.002 0.000 0.271 338 E C 0.535 177.033 176.600 -0.170 0.000 0.916 338 E CA 0.416 56.602 56.400 -0.356 0.000 0.774 338 E CB 1.166 30.461 29.700 -0.676 0.000 1.128 338 E HN 1.832 nan 8.360 nan 0.000 0.403 339 G N 4.672 113.447 108.800 -0.040 0.000 2.149 339 G HA2 -0.352 3.609 3.960 0.002 0.000 0.235 339 G HA3 -0.352 3.609 3.960 0.002 0.000 0.235 339 G C 0.896 175.810 174.900 0.023 0.000 1.018 339 G CA 0.572 45.705 45.100 0.056 0.000 0.728 339 G HN 0.618 nan 8.290 nan 0.000 0.508 340 K N 0.510 120.880 120.400 -0.049 0.000 2.074 340 K HA -0.219 4.102 4.320 0.002 0.000 0.209 340 K C 2.199 178.729 176.600 -0.117 0.000 1.048 340 K CA 2.270 58.489 56.287 -0.113 0.000 0.926 340 K CB -0.205 32.237 32.500 -0.098 0.000 0.713 340 K HN 0.509 nan 8.250 nan 0.000 0.444 341 D N -0.738 119.624 120.400 -0.063 0.000 2.371 341 D HA -0.065 4.576 4.640 0.002 0.000 0.221 341 D C 0.861 177.135 176.300 -0.043 0.000 0.986 341 D CA 0.656 54.625 54.000 -0.053 0.000 0.899 341 D CB 0.157 40.939 40.800 -0.029 0.000 0.902 341 D HN 0.004 nan 8.370 nan 0.000 0.530 342 S N -0.900 114.782 115.700 -0.029 0.000 2.540 342 S HA 0.251 4.723 4.470 0.002 0.000 0.218 342 S C 0.661 175.221 174.600 -0.068 0.000 0.977 342 S CA -0.445 57.764 58.200 0.014 0.000 0.918 342 S CB -0.031 63.239 63.200 0.117 0.000 0.806 342 S HN 0.225 nan 8.310 nan 0.000 0.496 343 M N 2.287 121.717 119.600 -0.284 0.000 2.288 343 M HA 0.321 4.802 4.480 0.002 0.000 0.334 343 M C -2.541 173.557 176.300 -0.336 0.000 1.150 343 M CA -2.154 52.775 55.300 -0.618 0.000 1.118 343 M CB 0.074 32.163 32.600 -0.852 0.000 1.501 343 M HN -0.197 nan 8.290 nan 0.000 0.462 344 P HA -0.058 nan 4.420 nan 0.000 0.266 344 P C 0.181 177.383 177.300 -0.164 0.000 1.195 344 P CA 0.263 63.268 63.100 -0.158 0.000 0.768 344 P CB 0.405 32.040 31.700 -0.108 0.000 0.838 345 E N 2.479 122.617 120.200 -0.103 0.000 2.086 345 E HA -0.333 4.018 4.350 0.002 0.000 0.200 345 E C 1.565 178.110 176.600 -0.092 0.000 1.012 345 E CA 1.629 57.976 56.400 -0.089 0.000 0.812 345 E CB -0.026 29.641 29.700 -0.056 0.000 0.743 345 E HN 0.581 nan 8.360 nan 0.000 0.453 346 E N 0.041 120.194 120.200 -0.078 0.000 2.118 346 E HA -0.204 4.148 4.350 0.002 0.000 0.195 346 E C 2.189 178.731 176.600 -0.096 0.000 0.992 346 E CA 1.220 57.580 56.400 -0.066 0.000 0.804 346 E CB -0.053 29.625 29.700 -0.037 0.000 0.741 346 E HN 0.372 nan 8.360 nan 0.000 0.458 347 L N 0.250 121.382 121.223 -0.151 0.000 2.179 347 L HA -0.089 4.252 4.340 0.002 0.000 0.208 347 L C 2.590 179.333 176.870 -0.211 0.000 1.096 347 L CA 0.596 55.313 54.840 -0.205 0.000 0.779 347 L CB -0.388 41.468 42.059 -0.339 0.000 0.922 347 L HN 0.163 nan 8.230 nan 0.000 0.443 348 Q N 0.438 120.114 119.800 -0.206 0.000 2.181 348 Q HA -0.196 4.146 4.340 0.002 0.000 0.205 348 Q C 2.314 178.246 176.000 -0.114 0.000 0.980 348 Q CA 1.595 57.298 55.803 -0.168 0.000 0.862 348 Q CB -0.235 28.416 28.738 -0.144 0.000 0.905 348 Q HN 0.559 nan 8.270 nan 0.000 0.429 349 A N 0.311 123.074 122.820 -0.095 0.000 2.168 349 A HA -0.033 4.289 4.320 0.002 0.000 0.215 349 A C 1.638 179.184 177.584 -0.062 0.000 1.152 349 A CA 0.729 52.725 52.037 -0.068 0.000 0.716 349 A CB -0.090 18.877 19.000 -0.055 0.000 0.794 349 A HN 0.277 nan 8.150 nan 0.000 0.465 350 L N -0.308 120.869 121.223 -0.076 0.000 2.766 350 L HA 0.210 4.551 4.340 0.002 0.000 0.242 350 L C 0.056 176.893 176.870 -0.055 0.000 1.136 350 L CA -0.224 54.578 54.840 -0.062 0.000 0.933 350 L CB 0.585 42.602 42.059 -0.070 0.000 1.241 350 L HN 0.270 nan 8.230 nan 0.000 0.522 351 V N -4.290 115.584 119.914 -0.067 0.000 3.001 351 V HA 0.586 4.708 4.120 0.002 0.000 0.314 351 V C 0.673 176.737 176.094 -0.051 0.000 1.099 351 V CA -1.012 61.255 62.300 -0.055 0.000 0.989 351 V CB 1.958 33.737 31.823 -0.074 0.000 1.040 351 V HN -0.193 nan 8.190 nan 0.000 0.434 352 V N 0.000 119.890 119.914 -0.041 0.000 2.409 352 V HA 0.000 4.121 4.120 0.002 0.000 0.244 352 V CA 0.000 62.278 62.300 -0.037 0.000 1.235 352 V CB 0.000 31.803 31.823 -0.033 0.000 1.184 352 V HN 0.000 nan 8.190 nan 0.000 0.556