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 1g94_1_A DATA FIRST_RESID 1 DATA SEQUENCE TPTTFVHLFE WNWQDVAQEc EQYLGPKGYA AVQVSPPNEH ITGSQWWTRY DATA SEQUENCE QPVSYELQSR GGNRAQFIDM VNRcSAAGVD IYVDTLINHM AAGSGTGTAG DATA SEQUENCE NSFGNKSFPI YSPQDFHESc TINNSDYGND RYRVQNcELV GLADLDTASN DATA SEQUENCE YVQNTIAAYI NDLQAIGVKG FRFDASKHVA ASDIQSLMAK VNGSPVVFQE DATA SEQUENCE VIDQGGEAVG ASEYLSTGLV TEFKYSTELG NTFRNGSLAW LSNFGEGWGF DATA SEQUENCE MPSSSAVVFV DNHDNQRGHG GAGNVITFED GRLYDLANVF MLAYPYGYPK DATA SEQUENCE VMSSYDFHGD TDAGGPNVPV HNNGNLEcFA SNWKcEHRWS YIAGGVDFRN DATA SEQUENCE NTADNWAVTN WWDNTNNQIS FGRGSSGHMA INKEDSTLTA TVQTDMASGQ DATA SEQUENCE YcNVLKGELS ADAKScSGEV ITVNSDGTIN LNIGAWDAMA IHKNAKLN 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.687 174.700 -0.021 0.000 1.109 1 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 1 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 2 P HA 0.250 nan 4.420 nan 0.000 0.271 2 P C 0.440 177.776 177.300 0.059 0.000 1.220 2 P CA -0.047 63.066 63.100 0.021 0.000 0.768 2 P CB 0.810 32.525 31.700 0.025 0.000 0.848 3 T N -1.731 112.888 114.554 0.108 0.000 3.092 3 T HA 0.158 4.470 4.350 -0.063 0.000 0.273 3 T C 0.258 175.182 174.700 0.373 0.000 0.898 3 T CA 0.030 62.248 62.100 0.197 0.000 0.868 3 T CB -0.092 68.894 68.868 0.196 0.000 1.228 3 T HN 0.363 nan 8.240 nan 0.000 0.555 4 T N 2.557 117.303 114.554 0.320 0.000 2.912 4 T HA 0.687 4.999 4.350 -0.063 0.000 0.299 4 T C -1.076 173.849 174.700 0.376 0.000 1.052 4 T CA -0.866 61.424 62.100 0.315 0.000 0.996 4 T CB 1.765 70.678 68.868 0.074 0.000 1.070 4 T HN 0.400 nan 8.240 nan 0.000 0.465 5 F N 0.719 120.679 119.950 0.017 0.000 2.585 5 F HA 0.959 5.448 4.527 -0.063 0.000 0.350 5 F C -0.807 175.009 175.800 0.026 0.000 1.074 5 F CA -1.328 56.665 58.000 -0.012 0.000 1.032 5 F CB 1.018 39.904 39.000 -0.190 0.000 1.330 5 F HN 0.464 nan 8.300 nan 0.000 0.495 6 V N 0.363 120.288 119.914 0.017 0.000 2.888 6 V HA 0.358 4.440 4.120 -0.063 0.000 0.309 6 V C -1.815 174.222 176.094 -0.096 0.000 1.114 6 V CA -0.479 61.718 62.300 -0.172 0.000 0.940 6 V CB 1.729 33.332 31.823 -0.366 0.000 1.021 6 V HN 1.037 nan 8.190 nan 0.000 0.426 7 H N 6.606 125.541 119.070 -0.225 0.000 2.741 7 H HA 0.462 4.980 4.556 -0.063 0.000 0.282 7 H C -0.497 174.722 175.328 -0.182 0.000 1.122 7 H CA -0.627 55.356 56.048 -0.109 0.000 1.293 7 H CB 0.711 30.431 29.762 -0.069 0.000 1.415 7 H HN 0.609 nan 8.280 nan 0.000 0.472 8 L N 7.436 128.564 121.223 -0.159 0.000 2.423 8 L HA 0.123 4.426 4.340 -0.063 0.000 0.249 8 L C 0.278 177.068 176.870 -0.133 0.000 1.276 8 L CA -0.474 54.002 54.840 -0.608 0.000 1.199 8 L CB -0.675 40.794 42.059 -0.984 0.000 1.407 8 L HN 0.527 nan 8.230 nan 0.000 0.410 9 F N 4.226 123.965 119.950 -0.352 0.000 2.571 9 F HA -0.084 4.406 4.527 -0.061 0.000 0.390 9 F C 1.180 177.208 175.800 0.379 0.000 1.043 9 F CA 0.363 58.239 58.000 -0.206 0.000 1.164 9 F CB 0.194 38.933 39.000 -0.435 0.000 1.049 9 F HN 0.508 nan 8.300 nan 0.000 0.552 10 E N 2.815 122.995 120.200 -0.034 0.000 3.496 10 E HA -0.285 4.028 4.350 -0.063 0.000 0.300 10 E C -0.915 175.825 176.600 0.233 0.000 0.877 10 E CA 0.833 57.233 56.400 -0.000 0.000 1.050 10 E CB -1.552 28.025 29.700 -0.205 0.000 1.532 10 E HN 0.642 nan 8.360 nan 0.000 0.447 11 W N 2.519 123.792 121.300 -0.045 0.000 2.266 11 W HA 0.203 4.825 4.660 -0.062 0.000 0.317 11 W C 1.257 177.675 176.519 -0.169 0.000 1.310 11 W CA -0.132 57.087 57.345 -0.209 0.000 1.207 11 W CB 0.154 29.493 29.460 -0.203 0.000 1.199 11 W HN 0.061 nan 8.180 nan 0.000 0.544 12 N N 1.378 120.022 118.700 -0.093 0.000 2.399 12 N HA 0.036 4.739 4.740 -0.063 0.000 0.250 12 N C 0.597 176.147 175.510 0.066 0.000 1.272 12 N CA -0.376 52.512 53.050 -0.271 0.000 0.928 12 N CB 0.312 38.642 38.487 -0.262 0.000 1.158 12 N HN 0.628 nan 8.380 nan 0.000 0.463 13 W N -1.032 120.323 121.300 0.092 0.000 2.350 13 W HA -0.148 4.474 4.660 -0.063 0.000 0.289 13 W C 1.939 178.472 176.519 0.023 0.000 1.215 13 W CA -0.067 57.314 57.345 0.060 0.000 1.236 13 W CB -0.156 29.352 29.460 0.081 0.000 1.130 13 W HN 0.566 nan 8.180 nan 0.000 0.541 14 Q N 0.346 120.272 119.800 0.210 0.000 2.079 14 Q HA -0.173 4.130 4.340 -0.063 0.000 0.200 14 Q C 1.725 177.771 176.000 0.077 0.000 0.974 14 Q CA 1.324 57.190 55.803 0.106 0.000 0.840 14 Q CB -0.280 28.489 28.738 0.052 0.000 0.898 14 Q HN 0.224 nan 8.270 nan 0.000 0.430 15 D N -0.073 120.382 120.400 0.091 0.000 2.117 15 D HA -0.110 4.493 4.640 -0.063 0.000 0.198 15 D C 1.977 178.454 176.300 0.294 0.000 0.982 15 D CA 0.856 54.945 54.000 0.148 0.000 0.828 15 D CB 0.047 40.803 40.800 -0.073 0.000 0.967 15 D HN 0.036 nan 8.370 nan 0.000 0.464 16 V N 1.544 121.641 119.914 0.307 0.000 2.343 16 V HA -0.230 3.853 4.120 -0.063 0.000 0.247 16 V C 2.574 178.722 176.094 0.090 0.000 1.051 16 V CA 1.736 64.169 62.300 0.222 0.000 1.036 16 V CB -0.827 31.117 31.823 0.203 0.000 0.654 16 V HN 0.157 nan 8.190 nan 0.000 0.451 17 A N -0.567 122.292 122.820 0.065 0.000 1.883 17 A HA -0.325 3.957 4.320 -0.063 0.000 0.217 17 A C 2.191 179.758 177.584 -0.030 0.000 1.186 17 A CA 2.217 54.253 52.037 -0.002 0.000 0.624 17 A CB -0.573 18.427 19.000 -0.000 0.000 0.822 17 A HN 0.624 nan 8.150 nan 0.000 0.444 18 Q N -1.366 118.388 119.800 -0.076 0.000 2.124 18 Q HA -0.205 4.098 4.340 -0.063 0.000 0.202 18 Q C 2.101 178.022 176.000 -0.131 0.000 0.977 18 Q CA 1.539 57.217 55.803 -0.209 0.000 0.850 18 Q CB -0.115 28.294 28.738 -0.547 0.000 0.901 18 Q HN 0.725 nan 8.270 nan 0.000 0.429 19 E N 0.103 120.323 120.200 0.033 0.000 2.106 19 E HA -0.134 4.178 4.350 -0.063 0.000 0.192 19 E C 1.817 178.494 176.600 0.127 0.000 0.984 19 E CA 0.967 57.495 56.400 0.213 0.000 0.806 19 E CB -0.237 29.659 29.700 0.326 0.000 0.750 19 E HN 0.295 nan 8.360 nan 0.000 0.458 20 c N 0.605 119.228 118.600 0.040 0.000 2.413 20 c HA -0.120 4.412 4.570 -0.063 0.000 0.276 20 c C 2.384 176.492 174.090 0.030 0.000 1.236 20 c CA 1.221 57.556 56.329 0.011 0.000 1.735 20 c CB -0.852 41.639 42.510 -0.033 0.000 2.031 20 c HN 0.537 nan 8.230 nan 0.000 0.474 21 E N -0.041 120.170 120.200 0.018 0.000 2.046 21 E HA -0.206 4.106 4.350 -0.063 0.000 0.190 21 E C 2.213 178.843 176.600 0.049 0.000 0.982 21 E CA 1.101 57.512 56.400 0.017 0.000 0.800 21 E CB -0.218 29.477 29.700 -0.007 0.000 0.756 21 E HN 0.691 nan 8.360 nan 0.000 0.449 22 Q N -1.341 118.508 119.800 0.082 0.000 2.331 22 Q HA -0.053 4.250 4.340 -0.063 0.000 0.203 22 Q C 0.905 177.050 176.000 0.242 0.000 0.944 22 Q CA 0.902 56.790 55.803 0.142 0.000 0.892 22 Q CB 0.334 29.164 28.738 0.152 0.000 0.983 22 Q HN 0.308 nan 8.270 nan 0.000 0.482 23 Y N -1.100 119.270 120.300 0.116 0.000 3.087 23 Y HA 0.133 4.645 4.550 -0.063 0.000 0.227 23 Y C 1.471 177.470 175.900 0.165 0.000 1.015 23 Y CA -0.122 58.072 58.100 0.157 0.000 1.399 23 Y CB 0.172 38.757 38.460 0.208 0.000 1.483 23 Y HN -0.142 nan 8.280 nan 0.000 0.420 24 L N 0.174 121.539 121.223 0.237 0.000 2.012 24 L HA -0.158 4.144 4.340 -0.063 0.000 0.210 24 L C 2.482 179.426 176.870 0.123 0.000 1.073 24 L CA 1.780 56.722 54.840 0.170 0.000 0.748 24 L CB -1.153 40.925 42.059 0.033 0.000 0.891 24 L HN 0.471 nan 8.230 nan 0.000 0.431 25 G N 0.331 109.165 108.800 0.057 0.000 2.453 25 G HA2 -0.161 3.761 3.960 -0.063 0.000 0.215 25 G HA3 -0.161 3.761 3.960 -0.063 0.000 0.215 25 G C -0.553 174.348 174.900 0.002 0.000 1.201 25 G CA 0.702 45.818 45.100 0.027 0.000 0.784 25 G HN 0.320 nan 8.290 nan 0.000 0.545 26 P HA -0.037 nan 4.420 nan 0.000 0.216 26 P C 1.759 179.008 177.300 -0.085 0.000 1.150 26 P CA 1.084 64.154 63.100 -0.049 0.000 0.837 26 P CB 0.127 31.796 31.700 -0.052 0.000 0.786 27 K N -1.889 118.425 120.400 -0.144 0.000 2.459 27 K HA 0.158 4.440 4.320 -0.063 0.000 0.193 27 K C 1.368 177.926 176.600 -0.070 0.000 1.030 27 K CA 0.963 57.163 56.287 -0.145 0.000 1.026 27 K CB -0.617 31.703 32.500 -0.299 0.000 0.809 27 K HN 0.235 nan 8.250 nan 0.000 0.504 28 G N 1.017 109.807 108.800 -0.017 0.000 2.141 28 G HA2 -0.271 3.651 3.960 -0.063 0.000 0.231 28 G HA3 -0.271 3.651 3.960 -0.063 0.000 0.231 28 G C -0.276 174.609 174.900 -0.026 0.000 0.984 28 G CA -0.278 44.800 45.100 -0.036 0.000 0.660 28 G HN 0.245 nan 8.290 nan 0.000 0.525 29 Y N 0.182 120.488 120.300 0.009 0.000 2.511 29 Y HA 0.383 4.895 4.550 -0.062 0.000 0.332 29 Y C 1.805 177.716 175.900 0.018 0.000 1.177 29 Y CA 0.702 58.823 58.100 0.035 0.000 1.422 29 Y CB 1.151 39.632 38.460 0.034 0.000 1.271 29 Y HN 0.208 nan 8.280 nan 0.000 0.550 30 A N 3.116 126.051 122.820 0.190 0.000 1.929 30 A HA 0.387 4.669 4.320 -0.063 0.000 0.216 30 A C 0.969 178.555 177.584 0.003 0.000 1.176 30 A CA 1.410 53.513 52.037 0.111 0.000 0.628 30 A CB -0.259 18.847 19.000 0.177 0.000 0.816 30 A HN 0.780 nan 8.150 nan 0.000 0.444 31 A N -2.498 120.303 122.820 -0.032 0.000 2.581 31 A HA 0.598 4.880 4.320 -0.063 0.000 0.290 31 A C -1.552 175.898 177.584 -0.224 0.000 1.119 31 A CA -0.267 51.576 52.037 -0.323 0.000 0.670 31 A CB 0.702 19.098 19.000 -1.007 0.000 1.280 31 A HN 0.543 nan 8.150 nan 0.000 0.425 32 V N 1.285 121.003 119.914 -0.327 0.000 2.525 32 V HA 0.452 4.534 4.120 -0.063 0.000 0.299 32 V C -0.215 175.828 176.094 -0.085 0.000 1.034 32 V CA -0.394 61.804 62.300 -0.170 0.000 0.863 32 V CB 1.558 33.269 31.823 -0.186 0.000 0.999 32 V HN 0.895 nan 8.190 nan 0.000 0.423 33 Q N 4.092 123.971 119.800 0.132 0.000 2.314 33 Q HA 0.551 4.854 4.340 -0.063 0.000 0.257 33 Q C -0.548 175.597 176.000 0.241 0.000 0.975 33 Q CA -0.380 55.569 55.803 0.243 0.000 0.933 33 Q CB 1.611 30.544 28.738 0.325 0.000 1.195 33 Q HN 0.787 nan 8.270 nan 0.000 0.426 34 V N 1.270 121.319 119.914 0.224 0.000 2.834 34 V HA 0.572 4.655 4.120 -0.063 0.000 0.313 34 V C 0.099 176.440 176.094 0.410 0.000 1.060 34 V CA -0.874 61.629 62.300 0.338 0.000 0.989 34 V CB 1.681 33.666 31.823 0.270 0.000 1.041 34 V HN 0.747 nan 8.190 nan 0.000 0.459 35 S N 3.009 119.022 115.700 0.522 0.000 2.579 35 S HA 0.318 4.751 4.470 -0.063 0.000 0.275 35 S C -2.378 172.454 174.600 0.387 0.000 1.345 35 S CA -0.335 58.119 58.200 0.423 0.000 1.031 35 S CB 0.220 63.620 63.200 0.333 0.000 0.892 35 S HN 0.837 nan 8.310 nan 0.000 0.529 36 P HA 0.007 nan 4.420 nan 0.000 0.255 36 P C -1.864 175.624 177.300 0.313 0.000 1.161 36 P CA -0.583 62.608 63.100 0.151 0.000 0.768 36 P CB 0.080 31.727 31.700 -0.088 0.000 0.746 37 P HA -0.047 nan 4.420 nan 0.000 0.251 37 P C -0.088 177.360 177.300 0.247 0.000 1.223 37 P CA 0.547 63.886 63.100 0.400 0.000 0.796 37 P CB 0.239 31.921 31.700 -0.030 0.000 1.068 38 N N 0.594 119.425 118.700 0.218 0.000 2.408 38 N HA 0.028 4.730 4.740 -0.063 0.000 0.260 38 N C -0.138 175.459 175.510 0.145 0.000 1.242 38 N CA -0.418 52.715 53.050 0.138 0.000 0.959 38 N CB 0.950 39.462 38.487 0.041 0.000 1.201 38 N HN -0.045 nan 8.380 nan 0.000 0.511 39 E N -0.158 120.067 120.200 0.040 0.000 2.415 39 E HA -0.053 4.259 4.350 -0.063 0.000 0.263 39 E C -0.714 175.887 176.600 0.002 0.000 0.995 39 E CA 0.175 56.554 56.400 -0.035 0.000 0.915 39 E CB 0.145 29.812 29.700 -0.054 0.000 0.951 39 E HN 0.773 nan 8.360 nan 0.000 0.449 40 H N 1.739 120.817 119.070 0.014 0.000 2.941 40 H HA 0.415 4.934 4.556 -0.062 0.000 0.344 40 H C -0.013 175.345 175.328 0.050 0.000 1.235 40 H CA -1.046 55.010 56.048 0.013 0.000 1.149 40 H CB 0.248 30.028 29.762 0.029 0.000 1.885 40 H HN 0.466 nan 8.280 nan 0.000 0.558 41 I N -0.247 120.474 120.570 0.252 0.000 2.938 41 I HA 0.280 4.413 4.170 -0.063 0.000 0.285 41 I C 0.278 176.536 176.117 0.236 0.000 1.182 41 I CA -0.508 60.944 61.300 0.254 0.000 1.388 41 I CB 0.913 39.103 38.000 0.317 0.000 1.390 41 I HN 0.825 nan 8.210 nan 0.000 0.600 42 T N 1.846 116.496 114.554 0.160 0.000 2.788 42 T HA 0.668 4.980 4.350 -0.063 0.000 0.287 42 T C 0.324 175.077 174.700 0.088 0.000 1.007 42 T CA 0.070 62.228 62.100 0.097 0.000 1.005 42 T CB 1.059 69.962 68.868 0.059 0.000 1.012 42 T HN 1.702 nan 8.240 nan 0.000 0.530 43 G N -0.154 108.667 108.800 0.034 0.000 2.375 43 G HA2 0.255 4.177 3.960 -0.063 0.000 0.663 43 G HA3 0.255 4.177 3.960 -0.063 0.000 0.663 43 G C 0.278 175.131 174.900 -0.079 0.000 1.391 43 G CA 0.024 45.106 45.100 -0.030 0.000 0.949 43 G HN 1.412 nan 8.290 nan 0.000 0.646 44 S N -0.764 114.858 115.700 -0.130 0.000 2.503 44 S HA 0.183 4.615 4.470 -0.063 0.000 0.217 44 S C 0.903 175.367 174.600 -0.227 0.000 0.999 44 S CA 0.756 58.872 58.200 -0.140 0.000 0.914 44 S CB 0.103 63.242 63.200 -0.102 0.000 0.782 44 S HN 0.745 nan 8.310 nan 0.000 0.520 45 Q N 1.659 121.200 119.800 -0.431 0.000 2.386 45 Q HA 0.084 4.386 4.340 -0.063 0.000 0.282 45 Q C 1.179 176.846 176.000 -0.554 0.000 1.050 45 Q CA 0.307 55.675 55.803 -0.725 0.000 0.918 45 Q CB 0.159 27.846 28.738 -1.751 0.000 1.266 45 Q HN 0.714 nan 8.270 nan 0.000 0.423 46 W N 2.984 124.097 121.300 -0.311 0.000 2.402 46 W HA -0.126 4.497 4.660 -0.062 0.000 0.286 46 W C 0.614 177.201 176.519 0.114 0.000 1.221 46 W CA 0.642 57.958 57.345 -0.049 0.000 1.257 46 W CB -0.546 29.047 29.460 0.220 0.000 1.120 46 W HN 0.844 nan 8.180 nan 0.000 0.551 47 W N 3.581 124.450 121.300 -0.718 0.000 2.961 47 W HA 0.024 4.646 4.660 -0.063 0.000 0.240 47 W C 1.617 178.080 176.519 -0.095 0.000 1.305 47 W CA 1.085 58.087 57.345 -0.572 0.000 1.465 47 W CB -1.884 26.880 29.460 -1.160 0.000 1.135 47 W HN -0.092 nan 8.180 nan 0.000 0.688 48 T N -0.868 113.702 114.554 0.026 0.000 2.881 48 T HA -0.152 4.160 4.350 -0.063 0.000 0.270 48 T C 1.782 176.497 174.700 0.025 0.000 1.068 48 T CA 0.697 62.870 62.100 0.121 0.000 1.131 48 T CB -0.375 68.511 68.868 0.030 0.000 0.871 48 T HN 0.020 nan 8.240 nan 0.000 0.479 49 R N 0.434 120.835 120.500 -0.165 0.000 2.193 49 R HA -0.009 4.293 4.340 -0.063 0.000 0.229 49 R C 0.984 177.100 176.300 -0.306 0.000 1.110 49 R CA 0.918 56.767 56.100 -0.417 0.000 0.988 49 R CB -0.623 29.454 30.300 -0.372 0.000 0.871 49 R HN 0.594 nan 8.270 nan 0.000 0.458 50 Y N 0.414 120.827 120.300 0.188 0.000 2.532 50 Y HA 0.187 4.699 4.550 -0.062 0.000 0.283 50 Y C 0.343 176.398 175.900 0.257 0.000 1.181 50 Y CA 0.009 58.262 58.100 0.255 0.000 1.256 50 Y CB 0.403 39.047 38.460 0.307 0.000 1.112 50 Y HN -0.110 nan 8.280 nan 0.000 0.521 51 Q N 1.152 121.106 119.800 0.256 0.000 2.674 51 Q HA 0.282 4.585 4.340 -0.063 0.000 0.249 51 Q C -2.782 173.278 176.000 0.101 0.000 1.011 51 Q CA -2.107 53.817 55.803 0.202 0.000 0.734 51 Q CB 1.487 30.350 28.738 0.208 0.000 1.201 51 Q HN 0.059 nan 8.270 nan 0.000 0.498 52 P HA -0.012 nan 4.420 nan 0.000 0.271 52 P C 0.175 177.349 177.300 -0.210 0.000 1.218 52 P CA -0.019 63.044 63.100 -0.062 0.000 0.780 52 P CB 1.280 32.927 31.700 -0.088 0.000 0.901 53 V N 0.504 120.313 119.914 -0.175 0.000 3.151 53 V HA 0.111 4.193 4.120 -0.063 0.000 0.241 53 V C 0.900 176.923 176.094 -0.118 0.000 1.173 53 V CA 1.438 63.659 62.300 -0.131 0.000 1.154 53 V CB 0.235 32.012 31.823 -0.077 0.000 0.898 53 V HN 0.798 nan 8.190 nan 0.000 0.473 54 S N -2.266 113.293 115.700 -0.236 0.000 2.703 54 S HA 0.459 4.892 4.470 -0.063 0.000 0.273 54 S C -0.822 173.514 174.600 -0.440 0.000 1.178 54 S CA -0.410 57.553 58.200 -0.395 0.000 0.838 54 S CB 0.875 63.960 63.200 -0.192 0.000 1.178 54 S HN -0.025 nan 8.310 nan 0.000 0.494 55 Y N 0.865 121.011 120.300 -0.257 0.000 2.571 55 Y HA 0.444 4.957 4.550 -0.063 0.000 0.275 55 Y C 0.631 176.424 175.900 -0.178 0.000 1.179 55 Y CA -1.028 56.824 58.100 -0.414 0.000 1.242 55 Y CB -0.537 37.555 38.460 -0.614 0.000 1.126 55 Y HN 0.582 nan 8.280 nan 0.000 0.524 56 E N 0.887 121.091 120.200 0.007 0.000 2.360 56 E HA 0.127 4.440 4.350 -0.063 0.000 0.269 56 E C -0.135 176.496 176.600 0.051 0.000 1.022 56 E CA -0.170 56.252 56.400 0.037 0.000 0.887 56 E CB 0.843 30.552 29.700 0.014 0.000 0.990 56 E HN 0.240 nan 8.360 nan 0.000 0.426 57 L N 3.802 125.058 121.223 0.054 0.000 2.533 57 L HA 0.056 4.359 4.340 -0.063 0.000 0.239 57 L C 0.062 176.993 176.870 0.102 0.000 1.376 57 L CA 0.102 54.962 54.840 0.033 0.000 1.240 57 L CB -0.590 41.418 42.059 -0.086 0.000 1.487 57 L HN 0.382 nan 8.230 nan 0.000 0.419 58 Q N 1.675 121.533 119.800 0.096 0.000 2.397 58 Q HA 0.432 4.734 4.340 -0.063 0.000 0.260 58 Q C -0.583 175.450 176.000 0.055 0.000 1.002 58 Q CA -0.359 55.496 55.803 0.088 0.000 0.716 58 Q CB 1.632 30.392 28.738 0.038 0.000 1.258 58 Q HN 0.452 nan 8.270 nan 0.000 0.477 59 S N 2.003 117.772 115.700 0.115 0.000 2.840 59 S HA 0.496 4.928 4.470 -0.063 0.000 0.307 59 S C 0.509 175.156 174.600 0.079 0.000 1.180 59 S CA -0.781 57.483 58.200 0.105 0.000 0.846 59 S CB 1.113 64.527 63.200 0.357 0.000 1.233 59 S HN 0.647 nan 8.310 nan 0.000 0.548 60 R N -0.008 120.635 120.500 0.239 0.000 2.152 60 R HA 0.030 4.333 4.340 -0.063 0.000 0.232 60 R C 1.945 178.124 176.300 -0.201 0.000 1.117 60 R CA 1.780 57.908 56.100 0.047 0.000 0.981 60 R CB -1.166 29.195 30.300 0.101 0.000 0.870 60 R HN 0.819 nan 8.270 nan 0.000 0.451 61 G N -0.977 107.561 108.800 -0.437 0.000 2.484 61 G HA2 0.251 4.173 3.960 -0.063 0.000 0.218 61 G HA3 0.251 4.173 3.960 -0.063 0.000 0.218 61 G C 0.407 174.595 174.900 -1.187 0.000 1.130 61 G CA 0.523 44.892 45.100 -1.217 0.000 0.784 61 G HN 0.669 nan 8.290 nan 0.000 0.543 62 G N -0.469 108.039 108.800 -0.487 0.000 2.362 62 G HA2 0.296 4.218 3.960 -0.063 0.000 0.288 62 G HA3 0.296 4.218 3.960 -0.063 0.000 0.288 62 G C -1.004 174.044 174.900 0.248 0.000 1.305 62 G CA -0.228 44.828 45.100 -0.073 0.000 0.910 62 G HN 0.675 nan 8.290 nan 0.000 0.518 63 N N -0.689 118.175 118.700 0.274 0.000 2.448 63 N HA 0.463 5.165 4.740 -0.063 0.000 0.274 63 N C 1.362 177.059 175.510 0.311 0.000 1.239 63 N CA -0.229 52.967 53.050 0.244 0.000 0.982 63 N CB 0.853 39.428 38.487 0.147 0.000 1.199 63 N HN 0.770 nan 8.380 nan 0.000 0.576 64 R N -0.807 119.817 120.500 0.206 0.000 2.091 64 R HA -0.153 4.149 4.340 -0.063 0.000 0.238 64 R C 1.717 178.142 176.300 0.209 0.000 1.136 64 R CA 1.812 58.024 56.100 0.187 0.000 0.959 64 R CB -0.796 29.573 30.300 0.114 0.000 0.856 64 R HN 0.728 nan 8.270 nan 0.000 0.437 65 A N 0.662 123.581 122.820 0.165 0.000 1.902 65 A HA -0.217 4.065 4.320 -0.063 0.000 0.217 65 A C 2.050 179.727 177.584 0.156 0.000 1.181 65 A CA 1.534 53.651 52.037 0.135 0.000 0.623 65 A CB -0.473 18.588 19.000 0.101 0.000 0.818 65 A HN 0.514 nan 8.150 nan 0.000 0.443 66 Q N -2.038 117.894 119.800 0.221 0.000 2.167 66 Q HA -0.120 4.182 4.340 -0.063 0.000 0.202 66 Q C 1.867 178.020 176.000 0.255 0.000 0.970 66 Q CA 1.462 57.423 55.803 0.263 0.000 0.855 66 Q CB -0.258 28.690 28.738 0.349 0.000 0.911 66 Q HN 0.764 nan 8.270 nan 0.000 0.438 67 F N 0.980 120.980 119.950 0.082 0.000 2.113 67 F HA -0.149 4.340 4.527 -0.063 0.000 0.297 67 F C 1.833 177.514 175.800 -0.197 0.000 1.103 67 F CA 1.141 58.953 58.000 -0.313 0.000 1.248 67 F CB 0.006 38.796 39.000 -0.350 0.000 0.999 67 F HN -0.058 nan 8.300 nan 0.000 0.475 68 I N 0.199 120.809 120.570 0.067 0.000 2.226 68 I HA -0.287 3.846 4.170 -0.063 0.000 0.245 68 I C 2.116 178.178 176.117 -0.092 0.000 1.100 68 I CA 1.804 63.100 61.300 -0.006 0.000 1.374 68 I CB -0.595 37.450 38.000 0.076 0.000 1.057 68 I HN 0.156 nan 8.210 nan 0.000 0.413 69 D N 0.930 121.305 120.400 -0.041 0.000 2.123 69 D HA -0.271 4.331 4.640 -0.063 0.000 0.196 69 D C 2.273 178.517 176.300 -0.095 0.000 0.992 69 D CA 1.480 55.457 54.000 -0.039 0.000 0.833 69 D CB -0.075 40.733 40.800 0.014 0.000 0.954 69 D HN 0.227 nan 8.370 nan 0.000 0.455 70 M N -0.327 119.181 119.600 -0.153 0.000 2.086 70 M HA -0.172 4.270 4.480 -0.063 0.000 0.261 70 M C 1.837 177.968 176.300 -0.282 0.000 1.067 70 M CA 1.372 56.549 55.300 -0.205 0.000 1.116 70 M CB -0.064 32.368 32.600 -0.280 0.000 1.348 70 M HN -0.013 nan 8.290 nan 0.000 0.407 71 V N 1.758 121.425 119.914 -0.411 0.000 2.343 71 V HA -0.288 3.794 4.120 -0.063 0.000 0.247 71 V C 2.111 178.089 176.094 -0.193 0.000 1.051 71 V CA 1.996 64.087 62.300 -0.349 0.000 1.036 71 V CB -1.251 30.345 31.823 -0.378 0.000 0.654 71 V HN 0.546 nan 8.190 nan 0.000 0.451 72 N N 0.365 118.978 118.700 -0.146 0.000 2.080 72 N HA -0.111 4.592 4.740 -0.063 0.000 0.189 72 N C 1.984 177.448 175.510 -0.078 0.000 1.036 72 N CA 1.339 54.336 53.050 -0.089 0.000 0.846 72 N CB -0.370 38.081 38.487 -0.061 0.000 1.015 72 N HN 0.461 nan 8.380 nan 0.000 0.423 73 R N 0.260 120.713 120.500 -0.079 0.000 2.081 73 R HA 0.008 4.311 4.340 -0.063 0.000 0.235 73 R C 2.352 178.613 176.300 -0.065 0.000 1.131 73 R CA 0.958 57.021 56.100 -0.060 0.000 0.960 73 R CB -0.619 29.650 30.300 -0.051 0.000 0.856 73 R HN 0.278 nan 8.270 nan 0.000 0.436 74 c N -0.310 118.235 118.600 -0.093 0.000 2.453 74 c HA -0.072 4.460 4.570 -0.063 0.000 0.277 74 c C 3.077 177.119 174.090 -0.081 0.000 1.262 74 c CA 1.023 57.296 56.329 -0.092 0.000 1.718 74 c CB -0.721 41.708 42.510 -0.134 0.000 2.031 74 c HN 0.544 nan 8.230 nan 0.000 0.480 75 S N 0.644 116.290 115.700 -0.089 0.000 2.370 75 S HA -0.156 4.276 4.470 -0.063 0.000 0.226 75 S C 2.001 176.571 174.600 -0.049 0.000 1.033 75 S CA 1.679 59.836 58.200 -0.071 0.000 1.011 75 S CB -0.317 62.840 63.200 -0.073 0.000 0.852 75 S HN 0.617 nan 8.310 nan 0.000 0.457 76 A N 0.665 123.458 122.820 -0.045 0.000 2.019 76 A HA 0.290 4.572 4.320 -0.063 0.000 0.219 76 A C 2.197 179.765 177.584 -0.026 0.000 1.164 76 A CA 1.582 53.600 52.037 -0.032 0.000 0.644 76 A CB -0.892 18.090 19.000 -0.029 0.000 0.805 76 A HN 0.743 nan 8.150 nan 0.000 0.449 77 A N -1.899 120.903 122.820 -0.029 0.000 2.251 77 A HA 0.424 4.706 4.320 -0.063 0.000 0.209 77 A C 1.692 179.266 177.584 -0.018 0.000 1.187 77 A CA 1.132 53.157 52.037 -0.019 0.000 0.823 77 A CB -0.785 18.205 19.000 -0.016 0.000 0.846 77 A HN 1.837 nan 8.150 nan 0.000 0.486 78 G N -1.651 107.133 108.800 -0.026 0.000 2.132 78 G HA2 -0.158 3.764 3.960 -0.063 0.000 0.234 78 G HA3 -0.158 3.764 3.960 -0.063 0.000 0.234 78 G C -0.035 174.849 174.900 -0.027 0.000 0.989 78 G CA 0.109 45.195 45.100 -0.023 0.000 0.676 78 G HN 0.894 nan 8.290 nan 0.000 0.522 79 V N 1.240 121.128 119.914 -0.043 0.000 2.409 79 V HA 0.483 4.565 4.120 -0.063 0.000 0.291 79 V C -0.118 175.910 176.094 -0.111 0.000 1.020 79 V CA -1.183 61.079 62.300 -0.063 0.000 0.848 79 V CB 1.700 33.489 31.823 -0.058 0.000 0.990 79 V HN 0.222 nan 8.190 nan 0.000 0.430 80 D N 3.670 123.984 120.400 -0.144 0.000 2.358 80 D HA 0.428 5.031 4.640 -0.063 0.000 0.244 80 D C -0.262 175.864 176.300 -0.290 0.000 1.163 80 D CA -0.110 53.779 54.000 -0.184 0.000 0.945 80 D CB 1.231 41.942 40.800 -0.148 0.000 1.152 80 D HN 0.160 nan 8.370 nan 0.000 0.451 81 I N 1.231 121.658 120.570 -0.239 0.000 2.433 81 I HA 0.247 4.380 4.170 -0.063 0.000 0.292 81 I C -0.590 175.471 176.117 -0.093 0.000 1.001 81 I CA -0.610 60.545 61.300 -0.240 0.000 1.119 81 I CB 0.829 38.670 38.000 -0.265 0.000 1.289 81 I HN 0.264 nan 8.210 nan 0.000 0.438 82 Y N 4.555 124.748 120.300 -0.179 0.000 2.341 82 Y HA 0.485 4.997 4.550 -0.064 0.000 0.338 82 Y C 0.070 175.885 175.900 -0.141 0.000 0.965 82 Y CA -1.242 56.725 58.100 -0.221 0.000 1.108 82 Y CB 2.590 40.990 38.460 -0.099 0.000 1.180 82 Y HN 0.154 nan 8.280 nan 0.000 0.458 83 V N 3.228 123.094 119.914 -0.080 0.000 2.439 83 V HA 0.048 4.130 4.120 -0.063 0.000 0.282 83 V C -0.107 176.072 176.094 0.142 0.000 1.039 83 V CA -0.641 61.694 62.300 0.059 0.000 0.913 83 V CB 1.402 33.262 31.823 0.061 0.000 0.983 83 V HN 0.687 nan 8.190 nan 0.000 0.460 84 D N 3.535 124.039 120.400 0.173 0.000 2.346 84 D HA 0.140 4.742 4.640 -0.063 0.000 0.260 84 D C -0.112 176.313 176.300 0.207 0.000 1.252 84 D CA 0.212 54.314 54.000 0.170 0.000 0.895 84 D CB 0.805 41.712 40.800 0.179 0.000 1.097 84 D HN 0.583 nan 8.370 nan 0.000 0.489 85 T N 5.092 119.788 114.554 0.236 0.000 2.758 85 T HA 0.244 4.556 4.350 -0.063 0.000 0.285 85 T C 0.244 175.005 174.700 0.102 0.000 0.981 85 T CA -0.847 61.388 62.100 0.225 0.000 0.965 85 T CB 1.003 70.044 68.868 0.288 0.000 0.927 85 T HN 0.175 nan 8.240 nan 0.000 0.448 86 L N 5.452 126.697 121.223 0.038 0.000 2.356 86 L HA 0.313 4.615 4.340 -0.063 0.000 0.282 86 L C 1.416 178.175 176.870 -0.185 0.000 1.132 86 L CA 0.236 55.028 54.840 -0.081 0.000 0.923 86 L CB -0.379 41.622 42.059 -0.096 0.000 1.278 86 L HN 0.781 nan 8.230 nan 0.000 0.436 87 I N -0.976 119.456 120.570 -0.230 0.000 3.860 87 I HA 0.109 4.242 4.170 -0.063 0.000 0.319 87 I C 1.400 177.387 176.117 -0.215 0.000 1.279 87 I CA 0.378 61.507 61.300 -0.284 0.000 1.220 87 I CB 0.060 37.785 38.000 -0.459 0.000 1.027 87 I HN 0.420 nan 8.210 nan 0.000 0.428 88 N N 0.713 119.281 118.700 -0.220 0.000 2.415 88 N HA 0.018 4.720 4.740 -0.063 0.000 0.174 88 N C 0.403 175.886 175.510 -0.045 0.000 1.048 88 N CA 0.374 53.377 53.050 -0.079 0.000 0.895 88 N CB 0.368 38.937 38.487 0.136 0.000 1.036 88 N HN 0.650 nan 8.380 nan 0.000 0.449 89 H N -2.971 116.092 119.070 -0.011 0.000 2.918 89 H HA 0.355 4.873 4.556 -0.063 0.000 0.303 89 H C -1.060 174.241 175.328 -0.045 0.000 1.380 89 H CA -0.902 55.143 56.048 -0.005 0.000 1.134 89 H CB 0.535 30.307 29.762 0.018 0.000 1.842 89 H HN -0.193 nan 8.280 nan 0.000 0.533 90 M N 0.417 120.086 119.600 0.115 0.000 2.819 90 M HA 0.569 5.011 4.480 -0.063 0.000 0.300 90 M C 0.491 176.803 176.300 0.019 0.000 1.237 90 M CA -0.645 54.562 55.300 -0.155 0.000 0.813 90 M CB 1.789 33.956 32.600 -0.721 0.000 1.755 90 M HN 0.848 nan 8.290 nan 0.000 0.484 91 A N 0.876 123.676 122.820 -0.033 0.000 2.492 91 A HA 0.523 4.805 4.320 -0.063 0.000 0.236 91 A C 0.184 177.910 177.584 0.236 0.000 1.078 91 A CA 0.167 52.263 52.037 0.098 0.000 0.773 91 A CB -0.233 18.695 19.000 -0.120 0.000 1.023 91 A HN 0.879 nan 8.150 nan 0.000 0.504 92 A N 0.478 123.423 122.820 0.208 0.000 2.293 92 A HA 0.704 4.986 4.320 -0.063 0.000 0.302 92 A C 1.331 179.075 177.584 0.266 0.000 1.119 92 A CA 0.545 52.684 52.037 0.171 0.000 0.823 92 A CB -0.218 18.823 19.000 0.068 0.000 1.097 92 A HN 2.886 nan 8.150 nan 0.000 0.491 93 G N 0.426 109.317 108.800 0.153 0.000 2.583 93 G HA2 0.053 3.975 3.960 -0.063 0.000 0.292 93 G HA3 0.053 3.975 3.960 -0.063 0.000 0.292 93 G C 0.421 175.348 174.900 0.046 0.000 1.203 93 G CA 1.151 46.302 45.100 0.084 0.000 0.987 93 G HN 2.566 nan 8.290 nan 0.000 0.554 94 S N -1.350 114.246 115.700 -0.173 0.000 2.618 94 S HA 1.023 5.455 4.470 -0.063 0.000 0.277 94 S C 0.179 174.249 174.600 -0.884 0.000 1.138 94 S CA 0.573 58.351 58.200 -0.703 0.000 0.844 94 S CB 1.824 64.754 63.200 -0.449 0.000 1.127 94 S HN 2.868 nan 8.310 nan 0.000 0.474 95 G N 0.159 108.138 108.800 -1.369 0.000 2.455 95 G HA2 0.456 4.379 3.960 -0.063 0.000 0.223 95 G HA3 0.456 4.379 3.960 -0.063 0.000 0.223 95 G C -1.333 173.298 174.900 -0.448 0.000 1.226 95 G CA -0.068 44.633 45.100 -0.665 0.000 0.948 95 G HN 1.078 nan 8.290 nan 0.000 0.478 96 T N -0.347 114.221 114.554 0.022 0.000 2.906 96 T HA 0.730 5.042 4.350 -0.063 0.000 0.295 96 T C 0.330 175.200 174.700 0.284 0.000 1.061 96 T CA 0.252 62.444 62.100 0.154 0.000 1.000 96 T CB 1.712 70.609 68.868 0.049 0.000 1.103 96 T HN 1.291 nan 8.240 nan 0.000 0.486 97 G N 0.098 109.026 108.800 0.213 0.000 2.521 97 G HA2 0.476 4.398 3.960 -0.063 0.000 0.323 97 G HA3 0.476 4.398 3.960 -0.063 0.000 0.323 97 G C 1.075 175.973 174.900 -0.003 0.000 1.211 97 G CA -0.385 44.778 45.100 0.104 0.000 0.979 97 G HN 0.769 nan 8.290 nan 0.000 0.490 98 T N -2.746 111.732 114.554 -0.125 0.000 3.098 98 T HA 0.134 4.446 4.350 -0.063 0.000 0.266 98 T C 1.614 176.268 174.700 -0.078 0.000 1.145 98 T CA 1.316 63.321 62.100 -0.159 0.000 1.092 98 T CB 0.130 68.776 68.868 -0.369 0.000 0.908 98 T HN 0.708 nan 8.240 nan 0.000 0.526 99 A N 0.063 122.856 122.820 -0.044 0.000 2.503 99 A HA 0.716 4.998 4.320 -0.063 0.000 0.263 99 A C 1.814 179.401 177.584 0.004 0.000 1.258 99 A CA 0.220 52.249 52.037 -0.013 0.000 0.936 99 A CB -0.545 18.451 19.000 -0.006 0.000 1.070 99 A HN 1.069 nan 8.150 nan 0.000 0.522 100 G N -0.217 108.589 108.800 0.010 0.000 2.195 100 G HA2 -0.239 3.683 3.960 -0.063 0.000 0.246 100 G HA3 -0.239 3.683 3.960 -0.063 0.000 0.246 100 G C 0.006 174.927 174.900 0.035 0.000 0.984 100 G CA 0.043 45.155 45.100 0.019 0.000 0.633 100 G HN 0.461 nan 8.290 nan 0.000 0.525 101 N N 1.121 119.852 118.700 0.052 0.000 2.518 101 N HA 0.470 5.172 4.740 -0.063 0.000 0.266 101 N C 0.146 175.735 175.510 0.132 0.000 1.196 101 N CA 0.510 53.606 53.050 0.078 0.000 0.947 101 N CB 1.251 39.786 38.487 0.080 0.000 1.098 101 N HN 0.284 nan 8.380 nan 0.000 0.450 102 S N 1.070 116.830 115.700 0.100 0.000 2.651 102 S HA 0.763 5.195 4.470 -0.063 0.000 0.291 102 S C -0.422 174.258 174.600 0.133 0.000 1.141 102 S CA -0.645 57.598 58.200 0.071 0.000 1.027 102 S CB 0.648 63.831 63.200 -0.028 0.000 1.043 102 S HN 0.499 nan 8.310 nan 0.000 0.530 103 F N -1.735 118.131 119.950 -0.139 0.000 2.686 103 F HA 0.902 5.392 4.527 -0.063 0.000 0.311 103 F C -0.322 175.283 175.800 -0.326 0.000 1.128 103 F CA -0.706 57.096 58.000 -0.329 0.000 0.946 103 F CB 1.204 39.892 39.000 -0.519 0.000 1.336 103 F HN 0.842 nan 8.300 nan 0.000 0.457 104 G N 0.532 109.110 108.800 -0.370 0.000 2.404 104 G HA2 0.362 4.285 3.960 -0.063 0.000 0.298 104 G HA3 0.362 4.285 3.960 -0.063 0.000 0.298 104 G C -1.496 173.273 174.900 -0.219 0.000 1.577 104 G CA -0.569 44.332 45.100 -0.332 0.000 0.847 104 G HN 1.319 nan 8.290 nan 0.000 0.598 105 N N 0.394 119.002 118.700 -0.154 0.000 2.725 105 N HA -0.206 4.496 4.740 -0.063 0.000 0.251 105 N C 0.544 175.989 175.510 -0.108 0.000 1.031 105 N CA 0.888 53.874 53.050 -0.106 0.000 0.720 105 N CB -0.657 37.782 38.487 -0.080 0.000 0.930 105 N HN 0.968 nan 8.380 nan 0.000 0.543 106 K N -2.000 118.307 120.400 -0.155 0.000 3.069 106 K HA -0.231 4.051 4.320 -0.063 0.000 0.267 106 K C -0.683 175.954 176.600 0.061 0.000 1.082 106 K CA 1.000 57.182 56.287 -0.175 0.000 0.782 106 K CB -1.176 31.142 32.500 -0.303 0.000 1.230 106 K HN 0.425 nan 8.250 nan 0.000 0.488 107 S N 0.440 116.054 115.700 -0.143 0.000 2.707 107 S HA 0.715 5.147 4.470 -0.063 0.000 0.312 107 S C -0.750 173.710 174.600 -0.233 0.000 1.116 107 S CA -0.818 57.377 58.200 -0.008 0.000 1.078 107 S CB 0.510 63.694 63.200 -0.026 0.000 0.997 107 S HN 0.239 nan 8.310 nan 0.000 0.477 108 F N 3.479 123.566 119.950 0.228 0.000 2.639 108 F HA 0.517 5.007 4.527 -0.062 0.000 0.339 108 F C -1.506 174.344 175.800 0.084 0.000 1.071 108 F CA -2.112 55.992 58.000 0.175 0.000 0.994 108 F CB 0.803 39.913 39.000 0.183 0.000 1.341 108 F HN 0.309 nan 8.300 nan 0.000 0.498 109 P HA -0.101 nan 4.420 nan 0.000 0.218 109 P C 1.063 178.371 177.300 0.014 0.000 1.148 109 P CA 1.623 64.768 63.100 0.076 0.000 0.822 109 P CB 0.101 31.819 31.700 0.031 0.000 0.784 110 I N -8.221 112.310 120.570 -0.065 0.000 4.082 110 I HA 0.283 4.415 4.170 -0.063 0.000 0.337 110 I C -0.360 175.569 176.117 -0.314 0.000 1.352 110 I CA -0.291 60.855 61.300 -0.256 0.000 1.097 110 I CB 0.241 37.909 38.000 -0.554 0.000 1.048 110 I HN -0.248 nan 8.210 nan 0.000 0.393 111 Y N 1.432 121.846 120.300 0.191 0.000 2.524 111 Y HA 0.603 5.116 4.550 -0.063 0.000 0.347 111 Y C 0.228 176.312 175.900 0.306 0.000 1.005 111 Y CA -1.266 56.958 58.100 0.206 0.000 1.025 111 Y CB 1.972 40.495 38.460 0.104 0.000 1.275 111 Y HN 0.084 nan 8.280 nan 0.000 0.460 112 S N 0.770 116.712 115.700 0.404 0.000 2.704 112 S HA 0.539 4.971 4.470 -0.063 0.000 0.305 112 S C -2.474 172.384 174.600 0.430 0.000 1.107 112 S CA -1.763 56.625 58.200 0.313 0.000 0.993 112 S CB 2.391 65.676 63.200 0.141 0.000 1.110 112 S HN 0.326 nan 8.310 nan 0.000 0.534 113 P HA -0.064 nan 4.420 nan 0.000 0.219 113 P C 0.872 178.365 177.300 0.322 0.000 1.146 113 P CA 1.146 64.445 63.100 0.331 0.000 0.808 113 P CB -0.017 31.775 31.700 0.155 0.000 0.779 114 Q N -1.045 118.872 119.800 0.196 0.000 2.472 114 Q HA -0.051 4.251 4.340 -0.063 0.000 0.208 114 Q C 1.022 177.063 176.000 0.069 0.000 0.958 114 Q CA 0.906 56.779 55.803 0.118 0.000 0.932 114 Q CB -0.682 28.093 28.738 0.063 0.000 1.007 114 Q HN 0.307 nan 8.270 nan 0.000 0.508 115 D N -0.917 119.507 120.400 0.040 0.000 2.328 115 D HA 0.075 4.677 4.640 -0.063 0.000 0.221 115 D C -0.503 175.473 176.300 -0.539 0.000 1.072 115 D CA 0.275 54.151 54.000 -0.206 0.000 0.850 115 D CB 0.328 41.014 40.800 -0.190 0.000 0.922 115 D HN 0.132 nan 8.370 nan 0.000 0.516 116 F N -0.428 119.469 119.950 -0.088 0.000 2.556 116 F HA 0.331 4.821 4.527 -0.063 0.000 0.327 116 F C 0.919 176.668 175.800 -0.085 0.000 1.059 116 F CA -1.033 56.880 58.000 -0.146 0.000 0.953 116 F CB 0.993 39.964 39.000 -0.049 0.000 1.227 116 F HN -0.220 nan 8.300 nan 0.000 0.478 117 H N -0.307 118.869 119.070 0.178 0.000 2.679 117 H HA 0.423 4.941 4.556 -0.063 0.000 0.369 117 H C 0.304 175.695 175.328 0.106 0.000 1.178 117 H CA -0.140 55.965 56.048 0.094 0.000 1.419 117 H CB 0.587 30.369 29.762 0.034 0.000 1.458 117 H HN 0.741 nan 8.280 nan 0.000 0.605 118 E N 1.460 121.789 120.200 0.215 0.000 2.414 118 E HA 0.059 4.372 4.350 -0.063 0.000 0.263 118 E C -0.064 176.600 176.600 0.106 0.000 1.000 118 E CA -0.347 56.134 56.400 0.135 0.000 0.914 118 E CB 0.220 29.986 29.700 0.109 0.000 0.948 118 E HN 0.605 nan 8.360 nan 0.000 0.444 119 S N 0.398 116.141 115.700 0.072 0.000 2.546 119 S HA 0.347 4.779 4.470 -0.063 0.000 0.290 119 S C 0.191 174.810 174.600 0.033 0.000 1.262 119 S CA 0.285 58.511 58.200 0.043 0.000 1.083 119 S CB -1.188 62.023 63.200 0.017 0.000 0.859 119 S HN 1.070 nan 8.310 nan 0.000 0.495 120 c N 1.706 120.319 118.600 0.022 0.000 3.288 120 c HA 0.778 5.311 4.570 -0.063 0.000 0.318 120 c C -0.236 173.850 174.090 -0.007 0.000 1.356 120 c CA -1.081 55.256 56.329 0.013 0.000 1.359 120 c CB 1.001 43.527 42.510 0.027 0.000 1.688 120 c HN 0.577 nan 8.230 nan 0.000 0.467 121 T N 1.686 116.231 114.554 -0.014 0.000 2.824 121 T HA 0.534 4.846 4.350 -0.063 0.000 0.280 121 T C -0.080 174.593 174.700 -0.044 0.000 0.995 121 T CA -0.107 61.975 62.100 -0.031 0.000 1.009 121 T CB 0.785 69.638 68.868 -0.026 0.000 0.955 121 T HN 0.601 nan 8.240 nan 0.000 0.452 122 I N 4.055 124.585 120.570 -0.067 0.000 2.363 122 I HA 0.149 4.281 4.170 -0.063 0.000 0.292 122 I C 0.543 176.610 176.117 -0.084 0.000 1.075 122 I CA -0.265 60.970 61.300 -0.108 0.000 1.333 122 I CB 0.174 38.083 38.000 -0.152 0.000 1.415 122 I HN 0.604 nan 8.210 nan 0.000 0.502 123 N N 4.323 122.978 118.700 -0.075 0.000 2.515 123 N HA 0.086 4.788 4.740 -0.063 0.000 0.279 123 N C 0.936 176.446 175.510 0.001 0.000 1.164 123 N CA -0.522 52.514 53.050 -0.024 0.000 0.982 123 N CB 0.696 39.176 38.487 -0.012 0.000 1.170 123 N HN 0.473 nan 8.380 nan 0.000 0.474 124 N N 0.447 119.198 118.700 0.086 0.000 2.192 124 N HA -0.205 4.498 4.740 -0.063 0.000 0.188 124 N C 1.271 176.897 175.510 0.193 0.000 1.013 124 N CA 1.676 54.849 53.050 0.203 0.000 0.863 124 N CB 0.053 38.622 38.487 0.137 0.000 0.990 124 N HN 0.578 nan 8.380 nan 0.000 0.430 125 S N -1.186 114.567 115.700 0.089 0.000 2.481 125 S HA -0.036 4.397 4.470 -0.063 0.000 0.231 125 S C 1.265 175.896 174.600 0.050 0.000 0.996 125 S CA 0.708 58.951 58.200 0.073 0.000 0.942 125 S CB -0.123 63.102 63.200 0.042 0.000 0.768 125 S HN 0.232 nan 8.310 nan 0.000 0.520 126 D N 1.228 121.619 120.400 -0.015 0.000 2.178 126 D HA -0.070 4.532 4.640 -0.063 0.000 0.201 126 D C 1.431 177.682 176.300 -0.081 0.000 0.980 126 D CA 1.113 55.063 54.000 -0.083 0.000 0.842 126 D CB -0.515 40.178 40.800 -0.178 0.000 0.948 126 D HN 0.565 nan 8.370 nan 0.000 0.472 127 Y N 0.900 121.216 120.300 0.028 0.000 2.207 127 Y HA -0.135 4.378 4.550 -0.062 0.000 0.287 127 Y C 2.647 178.557 175.900 0.016 0.000 1.156 127 Y CA 1.364 59.474 58.100 0.018 0.000 1.182 127 Y CB -0.362 38.105 38.460 0.012 0.000 0.979 127 Y HN 0.032 nan 8.280 nan 0.000 0.521 128 G N -0.622 108.279 108.800 0.168 0.000 2.494 128 G HA2 -0.147 3.776 3.960 -0.063 0.000 0.216 128 G HA3 -0.147 3.776 3.960 -0.063 0.000 0.216 128 G C 0.929 175.870 174.900 0.067 0.000 1.140 128 G CA 0.787 45.949 45.100 0.103 0.000 0.801 128 G HN 0.595 nan 8.290 nan 0.000 0.536 129 N N -1.201 117.531 118.700 0.052 0.000 2.167 129 N HA 0.073 4.775 4.740 -0.063 0.000 0.234 129 N C -1.287 174.240 175.510 0.029 0.000 1.312 129 N CA -0.205 52.867 53.050 0.036 0.000 0.861 129 N CB 1.178 39.683 38.487 0.029 0.000 1.217 129 N HN -0.019 nan 8.380 nan 0.000 0.504 130 D N 1.582 121.997 120.400 0.025 0.000 2.381 130 D HA 0.126 4.728 4.640 -0.063 0.000 0.245 130 D C 0.804 177.124 176.300 0.034 0.000 1.297 130 D CA -0.395 53.625 54.000 0.033 0.000 0.931 130 D CB 1.478 42.296 40.800 0.030 0.000 1.334 130 D HN 0.099 nan 8.370 nan 0.000 0.535 131 R N 2.428 122.959 120.500 0.052 0.000 2.091 131 R HA -0.236 4.067 4.340 -0.063 0.000 0.238 131 R C 1.355 177.686 176.300 0.052 0.000 1.136 131 R CA 1.332 57.460 56.100 0.047 0.000 0.959 131 R CB -0.264 30.071 30.300 0.059 0.000 0.856 131 R HN 0.469 nan 8.270 nan 0.000 0.437 132 Y N 1.151 121.431 120.300 -0.034 0.000 2.128 132 Y HA -0.211 4.301 4.550 -0.063 0.000 0.284 132 Y C 2.256 178.117 175.900 -0.064 0.000 1.154 132 Y CA 2.073 60.144 58.100 -0.049 0.000 1.149 132 Y CB -0.038 38.394 38.460 -0.046 0.000 0.976 132 Y HN 0.037 nan 8.280 nan 0.000 0.505 133 R N -0.940 119.593 120.500 0.055 0.000 2.090 133 R HA -0.101 4.202 4.340 -0.063 0.000 0.228 133 R C 2.164 178.396 176.300 -0.114 0.000 1.110 133 R CA 1.341 57.416 56.100 -0.042 0.000 0.973 133 R CB -0.536 29.770 30.300 0.010 0.000 0.869 133 R HN 0.255 nan 8.270 nan 0.000 0.440 134 V N 1.264 121.111 119.914 -0.112 0.000 2.407 134 V HA -0.241 3.841 4.120 -0.063 0.000 0.248 134 V C 1.965 178.065 176.094 0.011 0.000 1.055 134 V CA 1.773 64.007 62.300 -0.110 0.000 1.049 134 V CB -0.325 31.409 31.823 -0.148 0.000 0.662 134 V HN 0.389 nan 8.190 nan 0.000 0.455 135 Q N -1.032 118.725 119.800 -0.072 0.000 2.396 135 Q HA 0.099 4.401 4.340 -0.063 0.000 0.209 135 Q C 1.457 177.354 176.000 -0.171 0.000 0.906 135 Q CA 0.402 56.170 55.803 -0.057 0.000 0.927 135 Q CB 0.205 28.910 28.738 -0.054 0.000 1.069 135 Q HN 0.631 nan 8.270 nan 0.000 0.523 136 N N -0.869 117.600 118.700 -0.384 0.000 2.273 136 N HA 0.094 4.796 4.740 -0.063 0.000 0.192 136 N C 0.149 175.495 175.510 -0.273 0.000 1.132 136 N CA 0.110 52.788 53.050 -0.620 0.000 0.887 136 N CB 0.907 38.719 38.487 -1.125 0.000 1.048 136 N HN 0.072 nan 8.380 nan 0.000 0.490 137 c N 1.555 120.061 118.600 -0.156 0.000 2.365 137 c HA 0.330 4.862 4.570 -0.063 0.000 0.374 137 c C 0.746 174.824 174.090 -0.020 0.000 1.318 137 c CA -0.759 55.534 56.329 -0.060 0.000 2.239 137 c CB 0.952 43.427 42.510 -0.058 0.000 2.144 137 c HN 0.278 nan 8.230 nan 0.000 0.581 138 E N 0.772 120.956 120.200 -0.027 0.000 2.259 138 E HA 0.325 4.637 4.350 -0.063 0.000 0.281 138 E C -0.863 175.671 176.600 -0.110 0.000 1.027 138 E CA -0.359 56.011 56.400 -0.051 0.000 0.838 138 E CB 0.805 30.479 29.700 -0.043 0.000 1.066 138 E HN 0.358 nan 8.360 nan 0.000 0.401 139 L N 5.211 126.321 121.223 -0.188 0.000 2.315 139 L HA 0.044 4.346 4.340 -0.063 0.000 0.283 139 L C 0.211 176.948 176.870 -0.223 0.000 1.089 139 L CA -0.198 54.485 54.840 -0.262 0.000 0.833 139 L CB 0.667 42.447 42.059 -0.466 0.000 1.170 139 L HN 0.530 nan 8.230 nan 0.000 0.442 140 V N 3.127 122.947 119.914 -0.157 0.000 5.043 140 V HA -0.211 3.871 4.120 -0.063 0.000 0.267 140 V C 1.139 177.143 176.094 -0.150 0.000 0.597 140 V CA 1.059 63.267 62.300 -0.154 0.000 0.703 140 V CB -2.753 28.957 31.823 -0.189 0.000 0.558 140 V HN 2.111 nan 8.190 nan 0.000 1.038 141 G N -0.688 108.043 108.800 -0.116 0.000 2.184 141 G HA2 -0.266 3.657 3.960 -0.063 0.000 0.264 141 G HA3 -0.266 3.657 3.960 -0.063 0.000 0.264 141 G C 0.057 174.909 174.900 -0.080 0.000 0.975 141 G CA 0.254 45.303 45.100 -0.085 0.000 0.642 141 G HN 1.417 nan 8.290 nan 0.000 0.536 142 L N 1.076 122.218 121.223 -0.134 0.000 2.410 142 L HA 0.545 4.848 4.340 -0.063 0.000 0.273 142 L C 1.344 178.194 176.870 -0.034 0.000 1.152 142 L CA -0.125 54.640 54.840 -0.124 0.000 0.855 142 L CB 1.022 42.846 42.059 -0.391 0.000 1.129 142 L HN 0.338 nan 8.230 nan 0.000 0.463 143 A N 2.677 125.499 122.820 0.004 0.000 2.537 143 A HA -0.014 4.269 4.320 -0.063 0.000 0.260 143 A C -0.031 177.671 177.584 0.195 0.000 1.082 143 A CA -0.126 51.882 52.037 -0.048 0.000 0.765 143 A CB -0.339 18.434 19.000 -0.378 0.000 1.019 143 A HN 0.746 nan 8.150 nan 0.000 0.507 144 D N 2.822 123.359 120.400 0.228 0.000 2.336 144 D HA 0.384 4.987 4.640 -0.063 0.000 0.249 144 D C 0.085 176.521 176.300 0.226 0.000 1.213 144 D CA 0.050 54.206 54.000 0.260 0.000 0.870 144 D CB 0.235 41.185 40.800 0.251 0.000 1.076 144 D HN 0.490 nan 8.370 nan 0.000 0.483 145 L N 2.794 124.020 121.223 0.005 0.000 2.485 145 L HA 0.080 4.383 4.340 -0.063 0.000 0.275 145 L C 0.765 177.271 176.870 -0.607 0.000 1.207 145 L CA -0.045 54.534 54.840 -0.436 0.000 0.855 145 L CB 0.476 42.223 42.059 -0.520 0.000 1.114 145 L HN 0.436 nan 8.230 nan 0.000 0.485 146 D N 1.430 121.401 120.400 -0.716 0.000 2.470 146 D HA -0.010 4.592 4.640 -0.063 0.000 0.226 146 D C 1.243 177.342 176.300 -0.336 0.000 1.196 146 D CA -0.190 53.378 54.000 -0.719 0.000 0.979 146 D CB 0.627 41.183 40.800 -0.407 0.000 1.059 146 D HN 0.595 nan 8.370 nan 0.000 0.515 147 T N 0.095 114.515 114.554 -0.223 0.000 3.155 147 T HA 0.037 4.349 4.350 -0.063 0.000 0.264 147 T C 1.465 176.137 174.700 -0.046 0.000 1.160 147 T CA 0.513 62.546 62.100 -0.111 0.000 1.075 147 T CB 0.136 68.969 68.868 -0.057 0.000 0.921 147 T HN 0.252 nan 8.240 nan 0.000 0.533 148 A N 1.049 123.862 122.820 -0.012 0.000 2.238 148 A HA 0.438 4.721 4.320 -0.063 0.000 0.210 148 A C 1.401 178.988 177.584 0.005 0.000 1.179 148 A CA -0.018 52.029 52.037 0.016 0.000 0.827 148 A CB -0.137 18.898 19.000 0.059 0.000 0.856 148 A HN 0.491 nan 8.150 nan 0.000 0.488 149 S N 0.106 115.796 115.700 -0.017 0.000 2.528 149 S HA 0.112 4.545 4.470 -0.063 0.000 0.277 149 S C 1.034 175.647 174.600 0.020 0.000 1.297 149 S CA -0.197 58.009 58.200 0.010 0.000 1.052 149 S CB 0.451 63.656 63.200 0.009 0.000 0.917 149 S HN 0.455 nan 8.310 nan 0.000 0.492 150 N N 3.623 122.349 118.700 0.042 0.000 2.104 150 N HA -0.198 4.505 4.740 -0.063 0.000 0.190 150 N C 1.415 176.956 175.510 0.052 0.000 1.024 150 N CA 2.124 55.196 53.050 0.037 0.000 0.853 150 N CB -0.548 37.966 38.487 0.045 0.000 1.008 150 N HN 0.845 nan 8.380 nan 0.000 0.424 151 Y N 0.349 120.646 120.300 -0.005 0.000 2.145 151 Y HA -0.132 4.381 4.550 -0.063 0.000 0.286 151 Y C 2.101 178.021 175.900 0.033 0.000 1.145 151 Y CA 1.479 59.584 58.100 0.009 0.000 1.148 151 Y CB -0.534 37.934 38.460 0.013 0.000 0.981 151 Y HN -0.060 nan 8.280 nan 0.000 0.507 152 V N 0.869 120.760 119.914 -0.038 0.000 2.295 152 V HA -0.358 3.724 4.120 -0.063 0.000 0.246 152 V C 2.273 178.284 176.094 -0.138 0.000 1.049 152 V CA 2.379 64.631 62.300 -0.081 0.000 1.024 152 V CB -0.815 30.950 31.823 -0.097 0.000 0.648 152 V HN 0.472 nan 8.190 nan 0.000 0.447 153 Q N -0.150 119.581 119.800 -0.115 0.000 2.084 153 Q HA -0.208 4.094 4.340 -0.063 0.000 0.202 153 Q C 2.224 178.143 176.000 -0.135 0.000 0.978 153 Q CA 1.642 57.377 55.803 -0.114 0.000 0.844 153 Q CB -0.278 28.415 28.738 -0.075 0.000 0.898 153 Q HN 0.622 nan 8.270 nan 0.000 0.426 154 N N -0.257 118.351 118.700 -0.153 0.000 2.188 154 N HA -0.095 4.607 4.740 -0.063 0.000 0.184 154 N C 1.723 177.116 175.510 -0.195 0.000 1.018 154 N CA 1.526 54.485 53.050 -0.152 0.000 0.858 154 N CB -0.345 38.065 38.487 -0.128 0.000 0.989 154 N HN 0.200 nan 8.380 nan 0.000 0.426 155 T N 1.524 115.894 114.554 -0.306 0.000 2.777 155 T HA 0.068 4.380 4.350 -0.063 0.000 0.266 155 T C 2.122 176.757 174.700 -0.108 0.000 1.040 155 T CA 0.590 62.536 62.100 -0.256 0.000 1.141 155 T CB -0.046 68.557 68.868 -0.442 0.000 0.868 155 T HN 0.163 nan 8.240 nan 0.000 0.444 156 I N 1.317 121.814 120.570 -0.122 0.000 2.252 156 I HA -0.105 4.027 4.170 -0.063 0.000 0.245 156 I C 2.935 178.929 176.117 -0.204 0.000 1.102 156 I CA 0.949 62.125 61.300 -0.207 0.000 1.385 156 I CB -0.457 37.418 38.000 -0.209 0.000 1.064 156 I HN 0.176 nan 8.210 nan 0.000 0.414 157 A N 0.835 123.551 122.820 -0.174 0.000 1.933 157 A HA -0.169 4.114 4.320 -0.063 0.000 0.218 157 A C 2.526 180.025 177.584 -0.142 0.000 1.175 157 A CA 1.835 53.773 52.037 -0.165 0.000 0.628 157 A CB -0.750 18.174 19.000 -0.126 0.000 0.814 157 A HN 0.437 nan 8.150 nan 0.000 0.444 158 A N -1.531 121.225 122.820 -0.105 0.000 1.933 158 A HA -0.116 4.167 4.320 -0.063 0.000 0.218 158 A C 2.122 179.682 177.584 -0.040 0.000 1.175 158 A CA 1.522 53.521 52.037 -0.064 0.000 0.628 158 A CB -0.769 18.206 19.000 -0.042 0.000 0.814 158 A HN 0.771 nan 8.150 nan 0.000 0.444 159 Y N 0.224 120.393 120.300 -0.219 0.000 2.163 159 Y HA -0.169 4.343 4.550 -0.063 0.000 0.288 159 Y C 2.056 177.833 175.900 -0.205 0.000 1.136 159 Y CA 1.807 59.755 58.100 -0.254 0.000 1.147 159 Y CB -0.157 37.957 38.460 -0.576 0.000 0.987 159 Y HN 0.248 nan 8.280 nan 0.000 0.509 160 I N 0.677 121.005 120.570 -0.403 0.000 2.226 160 I HA -0.338 3.794 4.170 -0.063 0.000 0.245 160 I C 1.766 177.691 176.117 -0.321 0.000 1.100 160 I CA 1.296 62.261 61.300 -0.557 0.000 1.374 160 I CB -0.498 37.110 38.000 -0.653 0.000 1.057 160 I HN 0.350 nan 8.210 nan 0.000 0.413 161 N N 0.411 118.988 118.700 -0.205 0.000 2.244 161 N HA -0.191 4.511 4.740 -0.063 0.000 0.183 161 N C 1.527 177.003 175.510 -0.056 0.000 1.016 161 N CA 1.129 54.118 53.050 -0.102 0.000 0.866 161 N CB -0.364 38.075 38.487 -0.081 0.000 0.980 161 N HN 0.401 nan 8.380 nan 0.000 0.430 162 D N 0.686 121.042 120.400 -0.073 0.000 2.144 162 D HA -0.039 4.563 4.640 -0.063 0.000 0.200 162 D C 1.990 178.273 176.300 -0.028 0.000 0.978 162 D CA 0.440 54.418 54.000 -0.035 0.000 0.833 162 D CB 0.333 41.123 40.800 -0.016 0.000 0.961 162 D HN 0.193 nan 8.370 nan 0.000 0.470 163 L N 0.572 121.751 121.223 -0.074 0.000 2.056 163 L HA -0.162 4.140 4.340 -0.063 0.000 0.207 163 L C 2.690 179.621 176.870 0.102 0.000 1.078 163 L CA 0.868 55.713 54.840 0.009 0.000 0.749 163 L CB -0.309 41.750 42.059 0.000 0.000 0.901 163 L HN 0.007 nan 8.230 nan 0.000 0.433 164 Q N -0.314 119.569 119.800 0.139 0.000 2.170 164 Q HA -0.187 4.115 4.340 -0.063 0.000 0.203 164 Q C 2.397 178.430 176.000 0.057 0.000 0.976 164 Q CA 1.471 57.350 55.803 0.127 0.000 0.858 164 Q CB -0.222 28.591 28.738 0.125 0.000 0.907 164 Q HN 0.564 nan 8.270 nan 0.000 0.433 165 A N 0.849 123.691 122.820 0.037 0.000 1.969 165 A HA -0.130 4.152 4.320 -0.063 0.000 0.218 165 A C 1.952 179.552 177.584 0.027 0.000 1.169 165 A CA 0.916 52.968 52.037 0.024 0.000 0.635 165 A CB -0.436 18.574 19.000 0.017 0.000 0.810 165 A HN 0.291 nan 8.150 nan 0.000 0.445 166 I N -1.692 118.903 120.570 0.042 0.000 2.546 166 I HA 0.007 4.139 4.170 -0.063 0.000 0.255 166 I C 1.777 177.904 176.117 0.016 0.000 1.163 166 I CA 1.108 62.436 61.300 0.048 0.000 1.457 166 I CB 0.046 38.112 38.000 0.110 0.000 1.092 166 I HN 0.513 nan 8.210 nan 0.000 0.434 167 G N 0.184 108.992 108.800 0.012 0.000 2.273 167 G HA2 -0.166 3.756 3.960 -0.063 0.000 0.162 167 G HA3 -0.166 3.756 3.960 -0.063 0.000 0.162 167 G C 0.205 175.081 174.900 -0.041 0.000 1.006 167 G CA -0.412 44.676 45.100 -0.020 0.000 0.704 167 G HN 0.033 nan 8.290 nan 0.000 0.487 168 V N 2.163 122.059 119.914 -0.029 0.000 2.599 168 V HA 0.227 4.309 4.120 -0.063 0.000 0.300 168 V C 1.360 177.380 176.094 -0.123 0.000 1.034 168 V CA 0.511 62.747 62.300 -0.106 0.000 1.115 168 V CB 1.403 33.155 31.823 -0.118 0.000 0.934 168 V HN 0.224 nan 8.190 nan 0.000 0.485 169 K N 3.144 123.468 120.400 -0.127 0.000 2.361 169 K HA 0.293 4.575 4.320 -0.063 0.000 0.194 169 K C 0.607 177.131 176.600 -0.127 0.000 1.032 169 K CA 0.558 56.814 56.287 -0.053 0.000 1.048 169 K CB 1.080 33.601 32.500 0.036 0.000 0.842 169 K HN 0.812 nan 8.250 nan 0.000 0.526 170 G N 0.222 108.802 108.800 -0.366 0.000 2.684 170 G HA2 0.629 4.551 3.960 -0.063 0.000 0.290 170 G HA3 0.629 4.551 3.960 -0.063 0.000 0.290 170 G C -1.664 172.608 174.900 -1.046 0.000 1.425 170 G CA -0.636 44.080 45.100 -0.641 0.000 0.822 170 G HN -0.052 nan 8.290 nan 0.000 0.482 171 F N -0.581 119.201 119.950 -0.280 0.000 2.591 171 F HA 0.603 5.093 4.527 -0.063 0.000 0.309 171 F C 0.139 175.690 175.800 -0.416 0.000 1.098 171 F CA -0.882 57.002 58.000 -0.193 0.000 0.937 171 F CB 2.690 41.642 39.000 -0.079 0.000 1.250 171 F HN 0.447 nan 8.300 nan 0.000 0.447 172 R N 2.714 123.075 120.500 -0.231 0.000 2.255 172 R HA 0.466 4.768 4.340 -0.063 0.000 0.326 172 R C -1.630 174.644 176.300 -0.043 0.000 0.986 172 R CA -0.445 55.228 56.100 -0.710 0.000 0.847 172 R CB 0.440 30.357 30.300 -0.639 0.000 1.111 172 R HN 0.445 nan 8.270 nan 0.000 0.452 173 F N 3.599 123.385 119.950 -0.272 0.000 2.423 173 F HA 0.135 4.624 4.527 -0.062 0.000 0.356 173 F C 0.499 176.273 175.800 -0.044 0.000 1.170 173 F CA -1.306 56.636 58.000 -0.096 0.000 1.163 173 F CB 0.261 39.225 39.000 -0.061 0.000 1.318 173 F HN 0.595 nan 8.300 nan 0.000 0.569 174 D N 2.527 123.043 120.400 0.194 0.000 2.443 174 D HA 0.348 4.950 4.640 -0.063 0.000 0.239 174 D C 0.713 177.132 176.300 0.198 0.000 1.136 174 D CA 0.612 54.742 54.000 0.217 0.000 0.879 174 D CB 0.804 41.788 40.800 0.306 0.000 1.195 174 D HN 0.788 nan 8.370 nan 0.000 0.443 175 A N 2.721 125.683 122.820 0.237 0.000 2.783 175 A HA -0.247 4.035 4.320 -0.063 0.000 0.292 175 A C 1.832 179.550 177.584 0.223 0.000 1.495 175 A CA 1.210 53.429 52.037 0.303 0.000 0.787 175 A CB -2.132 17.096 19.000 0.381 0.000 1.017 175 A HN 0.465 nan 8.150 nan 0.000 0.516 176 S N -0.668 115.085 115.700 0.088 0.000 2.400 176 S HA -0.185 4.247 4.470 -0.063 0.000 0.232 176 S C 1.767 176.285 174.600 -0.137 0.000 1.025 176 S CA 1.668 59.858 58.200 -0.018 0.000 0.993 176 S CB -0.163 62.961 63.200 -0.127 0.000 0.808 176 S HN 0.876 nan 8.310 nan 0.000 0.478 177 K N 0.877 121.143 120.400 -0.224 0.000 2.211 177 K HA -0.147 4.136 4.320 -0.063 0.000 0.204 177 K C 1.331 177.820 176.600 -0.184 0.000 1.047 177 K CA 1.237 57.381 56.287 -0.238 0.000 0.935 177 K CB -0.120 32.206 32.500 -0.289 0.000 0.728 177 K HN 0.468 nan 8.250 nan 0.000 0.452 178 H N -0.703 118.429 119.070 0.103 0.000 2.543 178 H HA 0.108 4.626 4.556 -0.063 0.000 0.269 178 H C -0.458 174.932 175.328 0.103 0.000 1.005 178 H CA 0.267 56.376 56.048 0.101 0.000 1.146 178 H CB 0.286 30.114 29.762 0.111 0.000 1.353 178 H HN -0.069 nan 8.280 nan 0.000 0.595 179 V N 0.950 120.977 119.914 0.189 0.000 2.588 179 V HA 0.432 4.515 4.120 -0.063 0.000 0.304 179 V C 0.228 176.444 176.094 0.203 0.000 1.042 179 V CA -1.280 61.121 62.300 0.169 0.000 0.877 179 V CB 1.760 33.663 31.823 0.133 0.000 0.996 179 V HN 0.305 nan 8.190 nan 0.000 0.425 180 A N 3.320 126.212 122.820 0.120 0.000 2.540 180 A HA 0.504 4.787 4.320 -0.063 0.000 0.239 180 A C 1.604 179.215 177.584 0.046 0.000 1.061 180 A CA 0.578 52.657 52.037 0.070 0.000 0.758 180 A CB 0.311 19.330 19.000 0.032 0.000 0.991 180 A HN 1.539 nan 8.150 nan 0.000 0.502 181 A N 2.334 125.086 122.820 -0.113 0.000 1.978 181 A HA -0.111 4.172 4.320 -0.063 0.000 0.220 181 A C 2.426 179.966 177.584 -0.074 0.000 1.170 181 A CA 2.377 54.277 52.037 -0.229 0.000 0.636 181 A CB -1.015 17.651 19.000 -0.557 0.000 0.810 181 A HN 1.715 nan 8.150 nan 0.000 0.448 182 S N 0.090 115.757 115.700 -0.055 0.000 2.402 182 S HA -0.172 4.260 4.470 -0.063 0.000 0.229 182 S C 1.346 175.947 174.600 0.001 0.000 1.021 182 S CA 1.402 59.589 58.200 -0.023 0.000 0.974 182 S CB -0.454 62.736 63.200 -0.017 0.000 0.800 182 S HN 0.509 nan 8.310 nan 0.000 0.484 183 D N 1.827 122.236 120.400 0.015 0.000 2.149 183 D HA 0.102 4.705 4.640 -0.063 0.000 0.201 183 D C 1.863 178.174 176.300 0.018 0.000 0.972 183 D CA 0.870 54.880 54.000 0.017 0.000 0.835 183 D CB -0.348 40.468 40.800 0.026 0.000 0.966 183 D HN 0.462 nan 8.370 nan 0.000 0.476 184 I N 0.489 121.091 120.570 0.053 0.000 2.394 184 I HA -0.235 3.898 4.170 -0.063 0.000 0.251 184 I C 2.268 178.431 176.117 0.078 0.000 1.136 184 I CA 0.865 62.219 61.300 0.091 0.000 1.425 184 I CB -0.158 37.970 38.000 0.213 0.000 1.079 184 I HN -0.034 nan 8.210 nan 0.000 0.425 185 Q N 0.325 120.152 119.800 0.045 0.000 2.079 185 Q HA -0.150 4.152 4.340 -0.063 0.000 0.200 185 Q C 2.450 178.459 176.000 0.015 0.000 0.974 185 Q CA 1.875 57.694 55.803 0.027 0.000 0.840 185 Q CB 0.001 28.743 28.738 0.006 0.000 0.898 185 Q HN 0.395 nan 8.270 nan 0.000 0.430 186 S N 0.835 116.539 115.700 0.006 0.000 2.368 186 S HA -0.145 4.288 4.470 -0.063 0.000 0.225 186 S C 1.800 176.392 174.600 -0.013 0.000 1.030 186 S CA 0.981 59.179 58.200 -0.004 0.000 0.999 186 S CB -0.291 62.905 63.200 -0.006 0.000 0.844 186 S HN 0.286 nan 8.310 nan 0.000 0.459 187 L N 1.566 122.779 121.223 -0.018 0.000 2.017 187 L HA -0.027 4.275 4.340 -0.063 0.000 0.208 187 L C 2.062 178.919 176.870 -0.021 0.000 1.073 187 L CA 1.769 56.584 54.840 -0.042 0.000 0.745 187 L CB -0.583 41.430 42.059 -0.077 0.000 0.894 187 L HN 0.185 nan 8.230 nan 0.000 0.432 188 M N -0.400 119.213 119.600 0.022 0.000 2.279 188 M HA -0.087 4.356 4.480 -0.063 0.000 0.264 188 M C 2.350 178.648 176.300 -0.003 0.000 1.062 188 M CA 1.518 56.834 55.300 0.028 0.000 1.099 188 M CB -1.705 30.927 32.600 0.054 0.000 1.394 188 M HN 0.482 nan 8.290 nan 0.000 0.426 189 A N 0.090 122.906 122.820 -0.007 0.000 2.067 189 A HA -0.140 4.143 4.320 -0.063 0.000 0.219 189 A C 2.144 179.715 177.584 -0.022 0.000 1.158 189 A CA 1.320 53.350 52.037 -0.013 0.000 0.661 189 A CB -0.423 18.572 19.000 -0.010 0.000 0.801 189 A HN 0.518 nan 8.150 nan 0.000 0.452 190 K N -0.763 119.618 120.400 -0.032 0.000 2.367 190 K HA 0.223 4.505 4.320 -0.063 0.000 0.194 190 K C -0.376 176.191 176.600 -0.056 0.000 1.027 190 K CA -0.091 56.171 56.287 -0.043 0.000 1.075 190 K CB 0.575 33.043 32.500 -0.053 0.000 0.845 190 K HN 0.235 nan 8.250 nan 0.000 0.529 191 V N 3.215 123.095 119.914 -0.057 0.000 2.498 191 V HA 0.066 4.149 4.120 -0.063 0.000 0.279 191 V C 0.005 176.067 176.094 -0.052 0.000 1.048 191 V CA -0.941 61.313 62.300 -0.076 0.000 0.967 191 V CB 0.972 32.741 31.823 -0.091 0.000 0.988 191 V HN 0.250 nan 8.190 nan 0.000 0.473 192 N N 3.582 122.252 118.700 -0.050 0.000 2.518 192 N HA 0.390 5.092 4.740 -0.063 0.000 0.266 192 N C 0.731 176.231 175.510 -0.017 0.000 1.196 192 N CA 0.997 54.029 53.050 -0.029 0.000 0.947 192 N CB 1.141 39.614 38.487 -0.023 0.000 1.098 192 N HN 1.056 nan 8.380 nan 0.000 0.450 193 G N 1.147 109.940 108.800 -0.012 0.000 2.575 193 G HA2 -0.255 3.667 3.960 -0.063 0.000 0.267 193 G HA3 -0.255 3.667 3.960 -0.063 0.000 0.267 193 G C -0.608 174.287 174.900 -0.008 0.000 1.264 193 G CA 0.299 45.396 45.100 -0.006 0.000 0.935 193 G HN 1.131 nan 8.290 nan 0.000 0.568 194 S N 0.700 116.398 115.700 -0.004 0.000 2.317 194 S HA 0.613 5.045 4.470 -0.063 0.000 0.144 194 S C -1.708 172.891 174.600 -0.003 0.000 1.660 194 S CA 0.092 58.285 58.200 -0.011 0.000 1.273 194 S CB 1.757 64.944 63.200 -0.021 0.000 1.330 194 S HN 0.941 nan 8.310 nan 0.000 0.395 195 P HA 0.330 nan 4.420 nan 0.000 0.274 195 P C -0.334 176.960 177.300 -0.011 0.000 1.256 195 P CA -0.447 62.691 63.100 0.064 0.000 0.795 195 P CB 0.670 32.530 31.700 0.266 0.000 1.038 196 V N 1.055 120.917 119.914 -0.087 0.000 2.508 196 V HA 0.119 4.201 4.120 -0.063 0.000 0.281 196 V C 0.499 176.463 176.094 -0.216 0.000 1.041 196 V CA -0.048 62.135 62.300 -0.195 0.000 1.016 196 V CB 1.013 32.620 31.823 -0.359 0.000 0.984 196 V HN 0.255 nan 8.190 nan 0.000 0.478 197 V N 6.655 126.455 119.914 -0.190 0.000 2.588 197 V HA 0.604 4.687 4.120 -0.063 0.000 0.304 197 V C -0.594 175.407 176.094 -0.155 0.000 1.042 197 V CA -0.631 61.486 62.300 -0.306 0.000 0.877 197 V CB 1.641 33.160 31.823 -0.506 0.000 0.996 197 V HN 0.773 nan 8.190 nan 0.000 0.425 198 F N 2.318 122.080 119.950 -0.313 0.000 2.547 198 F HA 0.804 5.294 4.527 -0.062 0.000 0.316 198 F C -0.530 175.227 175.800 -0.071 0.000 1.121 198 F CA -0.837 57.078 58.000 -0.141 0.000 0.911 198 F CB 1.646 40.611 39.000 -0.058 0.000 1.179 198 F HN 0.419 nan 8.300 nan 0.000 0.443 199 Q N 2.801 122.640 119.800 0.064 0.000 2.271 199 Q HA 0.222 4.525 4.340 -0.063 0.000 0.258 199 Q C -0.764 175.319 176.000 0.138 0.000 0.936 199 Q CA -0.789 55.046 55.803 0.054 0.000 0.909 199 Q CB 2.258 31.037 28.738 0.068 0.000 1.253 199 Q HN 0.712 nan 8.270 nan 0.000 0.440 200 E N 3.121 123.400 120.200 0.132 0.000 2.070 200 E HA 0.207 4.520 4.350 -0.063 0.000 0.282 200 E C -1.372 175.298 176.600 0.117 0.000 1.104 200 E CA -0.220 56.328 56.400 0.246 0.000 0.876 200 E CB 0.533 30.393 29.700 0.266 0.000 1.055 200 E HN 0.332 nan 8.360 nan 0.000 0.401 201 V N 7.188 127.187 119.914 0.142 0.000 2.482 201 V HA 0.303 4.385 4.120 -0.063 0.000 0.295 201 V C -0.008 176.109 176.094 0.038 0.000 1.026 201 V CA -0.672 61.614 62.300 -0.024 0.000 0.856 201 V CB 1.550 33.284 31.823 -0.148 0.000 1.001 201 V HN 0.613 nan 8.190 nan 0.000 0.424 202 I N 4.296 124.744 120.570 -0.203 0.000 2.301 202 I HA 0.394 4.526 4.170 -0.063 0.000 0.292 202 I C -0.508 175.517 176.117 -0.153 0.000 1.046 202 I CA 0.258 61.312 61.300 -0.410 0.000 1.282 202 I CB 0.842 38.413 38.000 -0.716 0.000 1.409 202 I HN 0.559 nan 8.210 nan 0.000 0.484 203 D N 6.191 126.582 120.400 -0.016 0.000 2.402 203 D HA 0.181 4.783 4.640 -0.063 0.000 0.252 203 D C 0.143 176.468 176.300 0.042 0.000 1.294 203 D CA -0.353 53.659 54.000 0.019 0.000 0.948 203 D CB 1.291 42.130 40.800 0.065 0.000 1.202 203 D HN 0.336 nan 8.370 nan 0.000 0.561 204 Q N 1.905 121.718 119.800 0.022 0.000 2.282 204 Q HA 0.371 4.674 4.340 -0.063 0.000 0.206 204 Q C 0.629 176.660 176.000 0.052 0.000 0.878 204 Q CA 0.103 55.932 55.803 0.044 0.000 0.944 204 Q CB 1.178 29.935 28.738 0.032 0.000 1.100 204 Q HN 0.737 nan 8.270 nan 0.000 0.509 205 G N -1.003 107.826 108.800 0.048 0.000 2.617 205 G HA2 0.134 4.056 3.960 -0.063 0.000 0.686 205 G HA3 0.134 4.056 3.960 -0.063 0.000 0.686 205 G C 0.378 175.303 174.900 0.041 0.000 1.214 205 G CA -0.277 44.854 45.100 0.051 0.000 0.796 205 G HN 0.410 nan 8.290 nan 0.000 0.654 206 G N -0.456 108.370 108.800 0.044 0.000 2.184 206 G HA2 -0.200 3.722 3.960 -0.063 0.000 0.264 206 G HA3 -0.200 3.722 3.960 -0.063 0.000 0.264 206 G C 0.340 175.270 174.900 0.051 0.000 0.975 206 G CA 1.404 46.529 45.100 0.042 0.000 0.642 206 G HN 1.133 nan 8.290 nan 0.000 0.536 207 E N -0.302 119.933 120.200 0.058 0.000 2.349 207 E HA 0.554 4.866 4.350 -0.063 0.000 0.262 207 E C 1.479 178.126 176.600 0.078 0.000 1.088 207 E CA 0.096 56.544 56.400 0.079 0.000 0.899 207 E CB 1.047 30.794 29.700 0.078 0.000 1.044 207 E HN 0.404 nan 8.360 nan 0.000 0.420 208 A N 1.815 124.687 122.820 0.087 0.000 2.016 208 A HA 0.017 4.300 4.320 -0.063 0.000 0.217 208 A C 0.847 178.474 177.584 0.072 0.000 1.162 208 A CA 0.534 52.612 52.037 0.069 0.000 0.662 208 A CB 0.397 19.433 19.000 0.061 0.000 0.812 208 A HN 0.254 nan 8.150 nan 0.000 0.450 209 V N 0.159 120.127 119.914 0.090 0.000 2.409 209 V HA 0.597 4.680 4.120 -0.063 0.000 0.291 209 V C 0.517 176.691 176.094 0.134 0.000 1.020 209 V CA -0.299 62.068 62.300 0.112 0.000 0.848 209 V CB 1.061 32.957 31.823 0.122 0.000 0.990 209 V HN 0.377 nan 8.190 nan 0.000 0.430 210 G N 2.467 111.353 108.800 0.144 0.000 2.434 210 G HA2 0.557 4.479 3.960 -0.063 0.000 0.330 210 G HA3 0.557 4.479 3.960 -0.063 0.000 0.330 210 G C 0.853 175.896 174.900 0.239 0.000 1.155 210 G CA 0.064 45.254 45.100 0.150 0.000 0.917 210 G HN 0.913 nan 8.290 nan 0.000 0.493 211 A N 0.555 123.498 122.820 0.206 0.000 1.972 211 A HA -0.032 4.251 4.320 -0.063 0.000 0.219 211 A C 2.600 180.348 177.584 0.274 0.000 1.169 211 A CA 2.298 54.487 52.037 0.254 0.000 0.635 211 A CB -0.629 18.475 19.000 0.172 0.000 0.810 211 A HN 1.298 nan 8.150 nan 0.000 0.446 212 S N 0.124 115.931 115.700 0.178 0.000 2.442 212 S HA -0.194 4.238 4.470 -0.063 0.000 0.236 212 S C 1.418 176.071 174.600 0.089 0.000 1.007 212 S CA 1.388 59.663 58.200 0.125 0.000 0.965 212 S CB -0.486 62.767 63.200 0.088 0.000 0.773 212 S HN 0.696 nan 8.310 nan 0.000 0.504 213 E N -0.056 120.186 120.200 0.069 0.000 2.338 213 E HA -0.060 4.253 4.350 -0.063 0.000 0.197 213 E C 0.569 176.989 176.600 -0.299 0.000 1.007 213 E CA 0.935 57.250 56.400 -0.143 0.000 0.849 213 E CB -0.185 29.347 29.700 -0.280 0.000 0.774 213 E HN 0.816 nan 8.360 nan 0.000 0.506 214 Y N -0.323 120.011 120.300 0.058 0.000 2.485 214 Y HA 0.173 4.685 4.550 -0.064 0.000 0.260 214 Y C 1.553 177.485 175.900 0.054 0.000 1.173 214 Y CA -0.181 57.958 58.100 0.065 0.000 1.252 214 Y CB 0.286 38.797 38.460 0.086 0.000 1.123 214 Y HN -0.025 nan 8.280 nan 0.000 0.524 215 L N -0.393 120.913 121.223 0.139 0.000 2.201 215 L HA -0.184 4.119 4.340 -0.063 0.000 0.212 215 L C 2.410 179.313 176.870 0.055 0.000 1.105 215 L CA 1.630 56.527 54.840 0.094 0.000 0.775 215 L CB -0.431 41.670 42.059 0.070 0.000 0.913 215 L HN 0.319 nan 8.230 nan 0.000 0.440 216 S N -1.550 114.172 115.700 0.036 0.000 2.489 216 S HA -0.089 4.344 4.470 -0.063 0.000 0.228 216 S C 1.707 176.321 174.600 0.024 0.000 0.995 216 S CA 0.930 59.140 58.200 0.017 0.000 0.934 216 S CB -0.463 62.737 63.200 -0.000 0.000 0.771 216 S HN 0.508 nan 8.310 nan 0.000 0.522 217 T N -2.048 112.537 114.554 0.053 0.000 3.086 217 T HA 0.611 4.924 4.350 -0.063 0.000 0.250 217 T C 0.885 175.602 174.700 0.029 0.000 1.074 217 T CA 0.124 62.260 62.100 0.060 0.000 0.988 217 T CB 0.298 69.237 68.868 0.117 0.000 0.988 217 T HN 0.899 nan 8.240 nan 0.000 0.530 218 G N 0.766 109.583 108.800 0.028 0.000 2.356 218 G HA2 0.322 4.245 3.960 -0.063 0.000 0.288 218 G HA3 0.322 4.245 3.960 -0.063 0.000 0.288 218 G C -1.584 173.338 174.900 0.037 0.000 1.302 218 G CA -1.167 43.929 45.100 -0.007 0.000 0.887 218 G HN 0.318 nan 8.290 nan 0.000 0.521 219 L N -0.374 120.875 121.223 0.044 0.000 2.464 219 L HA 0.625 4.927 4.340 -0.063 0.000 0.264 219 L C 0.214 177.177 176.870 0.155 0.000 1.199 219 L CA -0.696 54.197 54.840 0.088 0.000 0.818 219 L CB 1.016 43.136 42.059 0.101 0.000 1.102 219 L HN 0.372 nan 8.230 nan 0.000 0.473 220 V N -0.754 119.255 119.914 0.157 0.000 2.789 220 V HA 0.256 4.338 4.120 -0.063 0.000 0.311 220 V C -0.055 176.159 176.094 0.200 0.000 1.073 220 V CA -0.903 61.513 62.300 0.194 0.000 0.921 220 V CB 2.135 34.061 31.823 0.172 0.000 1.009 220 V HN 0.875 nan 8.190 nan 0.000 0.426 221 T N 0.259 114.984 114.554 0.286 0.000 2.817 221 T HA 0.257 4.569 4.350 -0.063 0.000 0.295 221 T C -0.075 174.714 174.700 0.149 0.000 0.958 221 T CA -0.211 62.039 62.100 0.250 0.000 1.157 221 T CB 0.739 69.879 68.868 0.452 0.000 0.898 221 T HN 0.699 nan 8.240 nan 0.000 0.536 222 E N 2.729 122.884 120.200 -0.074 0.000 1.998 222 E HA 0.291 4.604 4.350 -0.063 0.000 0.257 222 E C -0.232 176.193 176.600 -0.292 0.000 1.038 222 E CA -1.012 55.322 56.400 -0.110 0.000 0.869 222 E CB -0.678 28.964 29.700 -0.096 0.000 1.135 222 E HN 0.684 nan 8.360 nan 0.000 0.430 223 F N 2.396 122.252 119.950 -0.156 0.000 2.451 223 F HA -0.052 4.437 4.527 -0.063 0.000 0.299 223 F C 1.756 177.442 175.800 -0.189 0.000 1.101 223 F CA 0.821 58.738 58.000 -0.139 0.000 1.436 223 F CB 0.165 39.174 39.000 0.016 0.000 1.074 223 F HN 0.379 nan 8.300 nan 0.000 0.553 224 K N -0.953 119.348 120.400 -0.164 0.000 2.148 224 K HA -0.221 4.062 4.320 -0.063 0.000 0.204 224 K C 1.787 178.121 176.600 -0.444 0.000 1.050 224 K CA 1.232 57.341 56.287 -0.296 0.000 0.942 224 K CB -0.389 31.804 32.500 -0.511 0.000 0.724 224 K HN 0.266 nan 8.250 nan 0.000 0.446 225 Y N 1.393 121.223 120.300 -0.783 0.000 2.114 225 Y HA -0.296 4.220 4.550 -0.056 0.000 0.284 225 Y C 2.796 178.616 175.900 -0.134 0.000 1.143 225 Y CA 1.871 59.666 58.100 -0.508 0.000 1.135 225 Y CB -0.500 37.678 38.460 -0.471 0.000 0.980 225 Y HN 0.003 nan 8.280 nan 0.000 0.499 226 S N -1.113 114.574 115.700 -0.023 0.000 2.370 226 S HA -0.215 4.218 4.470 -0.063 0.000 0.226 226 S C 2.122 176.782 174.600 0.101 0.000 1.033 226 S CA 2.364 60.586 58.200 0.037 0.000 1.011 226 S CB -0.945 62.232 63.200 -0.038 0.000 0.852 226 S HN 0.762 nan 8.310 nan 0.000 0.457 227 T N -0.750 113.866 114.554 0.103 0.000 2.812 227 T HA 0.079 4.392 4.350 -0.063 0.000 0.264 227 T C 1.673 176.472 174.700 0.165 0.000 1.042 227 T CA 0.995 63.179 62.100 0.139 0.000 1.140 227 T CB -0.465 68.489 68.868 0.143 0.000 0.870 227 T HN 0.285 nan 8.240 nan 0.000 0.445 228 E N 0.978 121.303 120.200 0.209 0.000 2.152 228 E HA 0.061 4.374 4.350 -0.063 0.000 0.192 228 E C 2.116 178.839 176.600 0.205 0.000 0.983 228 E CA 0.458 57.061 56.400 0.339 0.000 0.818 228 E CB -0.436 29.635 29.700 0.619 0.000 0.758 228 E HN 0.405 nan 8.360 nan 0.000 0.467 229 L N 0.658 121.940 121.223 0.099 0.000 2.056 229 L HA 0.008 4.311 4.340 -0.063 0.000 0.207 229 L C 2.144 179.044 176.870 0.049 0.000 1.078 229 L CA 2.116 56.902 54.840 -0.090 0.000 0.749 229 L CB -0.869 41.110 42.059 -0.133 0.000 0.901 229 L HN 0.114 nan 8.230 nan 0.000 0.433 230 G N -0.800 108.051 108.800 0.084 0.000 2.418 230 G HA2 -0.328 3.594 3.960 -0.063 0.000 0.217 230 G HA3 -0.328 3.594 3.960 -0.063 0.000 0.217 230 G C 1.541 176.520 174.900 0.132 0.000 1.158 230 G CA 0.761 45.927 45.100 0.109 0.000 0.771 230 G HN 0.529 nan 8.290 nan 0.000 0.545 231 N N 0.036 118.821 118.700 0.142 0.000 2.188 231 N HA -0.115 4.588 4.740 -0.063 0.000 0.184 231 N C 2.101 177.694 175.510 0.138 0.000 1.018 231 N CA 1.685 54.825 53.050 0.150 0.000 0.858 231 N CB -0.034 38.564 38.487 0.184 0.000 0.989 231 N HN 0.234 nan 8.380 nan 0.000 0.426 232 T N 0.022 114.653 114.554 0.128 0.000 2.812 232 T HA -0.035 4.277 4.350 -0.063 0.000 0.264 232 T C 1.540 176.141 174.700 -0.166 0.000 1.042 232 T CA 0.811 62.917 62.100 0.010 0.000 1.140 232 T CB -0.387 68.455 68.868 -0.044 0.000 0.870 232 T HN 0.166 nan 8.240 nan 0.000 0.445 233 F N 1.316 121.145 119.950 -0.202 0.000 2.293 233 F HA 0.065 4.559 4.527 -0.055 0.000 0.300 233 F C 2.575 178.286 175.800 -0.149 0.000 1.086 233 F CA 0.933 58.799 58.000 -0.224 0.000 1.375 233 F CB -0.042 38.837 39.000 -0.202 0.000 1.045 233 F HN -0.027 nan 8.300 nan 0.000 0.516 234 R N -0.533 120.022 120.500 0.092 0.000 2.087 234 R HA 0.077 4.379 4.340 -0.063 0.000 0.216 234 R C 0.985 177.304 176.300 0.031 0.000 1.114 234 R CA 1.398 57.546 56.100 0.081 0.000 1.002 234 R CB -0.263 30.101 30.300 0.106 0.000 0.903 234 R HN 0.279 nan 8.270 nan 0.000 0.445 235 N N -0.564 118.149 118.700 0.022 0.000 2.184 235 N HA 0.134 4.836 4.740 -0.063 0.000 0.206 235 N C 0.185 175.674 175.510 -0.034 0.000 1.151 235 N CA -0.178 52.882 53.050 0.017 0.000 0.878 235 N CB 1.610 40.139 38.487 0.070 0.000 1.014 235 N HN 0.077 nan 8.380 nan 0.000 0.512 236 G N -0.410 108.285 108.800 -0.174 0.000 3.257 236 G HA2 0.553 4.475 3.960 -0.063 0.000 0.205 236 G HA3 0.553 4.475 3.960 -0.063 0.000 0.205 236 G C -1.044 173.318 174.900 -0.896 0.000 1.234 236 G CA -0.381 44.402 45.100 -0.528 0.000 0.918 236 G HN 0.032 nan 8.290 nan 0.000 0.602 237 S N -0.094 114.581 115.700 -1.708 0.000 2.473 237 S HA 0.339 4.771 4.470 -0.063 0.000 0.307 237 S C 1.330 175.322 174.600 -1.014 0.000 1.094 237 S CA -0.589 56.847 58.200 -1.274 0.000 1.070 237 S CB 1.676 64.075 63.200 -1.334 0.000 1.019 237 S HN 0.426 nan 8.310 nan 0.000 0.480 238 L N 1.826 122.622 121.223 -0.712 0.000 2.191 238 L HA -0.123 4.179 4.340 -0.063 0.000 0.212 238 L C 2.562 179.283 176.870 -0.249 0.000 1.103 238 L CA 1.102 55.586 54.840 -0.594 0.000 0.769 238 L CB -0.667 41.022 42.059 -0.617 0.000 0.908 238 L HN 0.844 nan 8.230 nan 0.000 0.438 239 A N -0.433 122.266 122.820 -0.202 0.000 2.076 239 A HA -0.200 4.083 4.320 -0.063 0.000 0.220 239 A C 1.783 179.508 177.584 0.235 0.000 1.160 239 A CA 1.068 53.167 52.037 0.103 0.000 0.653 239 A CB -0.639 18.362 19.000 0.003 0.000 0.801 239 A HN 0.532 nan 8.150 nan 0.000 0.455 240 W N -0.166 121.134 121.300 -0.001 0.000 2.519 240 W HA 0.078 4.658 4.660 -0.133 0.000 0.266 240 W C 1.445 178.040 176.519 0.126 0.000 1.253 240 W CA 0.166 57.544 57.345 0.055 0.000 1.274 240 W CB -1.023 28.501 29.460 0.108 0.000 1.114 240 W HN 0.272 nan 8.180 nan 0.000 0.596 241 L N 1.256 122.541 121.223 0.103 0.000 2.610 241 L HA -0.100 4.203 4.340 -0.063 0.000 0.232 241 L C 2.417 179.056 176.870 -0.384 0.000 1.149 241 L CA 0.963 55.653 54.840 -0.250 0.000 0.872 241 L CB -0.950 40.717 42.059 -0.654 0.000 0.992 241 L HN -0.051 nan 8.230 nan 0.000 0.447 242 S N 0.782 116.057 115.700 -0.709 0.000 2.440 242 S HA -0.172 4.260 4.470 -0.063 0.000 0.238 242 S C 1.337 175.580 174.600 -0.594 0.000 1.010 242 S CA 1.443 58.743 58.200 -1.500 0.000 0.972 242 S CB -0.413 61.862 63.200 -1.542 0.000 0.774 242 S HN 0.724 nan 8.310 nan 0.000 0.501 243 N N -0.295 118.297 118.700 -0.181 0.000 2.365 243 N HA 0.186 4.888 4.740 -0.063 0.000 0.257 243 N C -0.410 175.139 175.510 0.065 0.000 1.287 243 N CA -0.842 52.218 53.050 0.016 0.000 0.882 243 N CB -1.063 37.449 38.487 0.042 0.000 1.250 243 N HN 0.455 nan 8.380 nan 0.000 0.507 244 F N 1.533 121.250 119.950 -0.388 0.000 2.629 244 F HA 0.287 4.767 4.527 -0.078 0.000 0.369 244 F C 1.491 176.956 175.800 -0.557 0.000 1.125 244 F CA 1.842 59.266 58.000 -0.960 0.000 1.330 244 F CB 0.317 38.702 39.000 -1.026 0.000 1.071 244 F HN 0.462 nan 8.300 nan 0.000 0.595 245 G N 4.212 112.191 108.800 -1.368 0.000 2.395 245 G HA2 -0.249 3.674 3.960 -0.063 0.000 0.201 245 G HA3 -0.249 3.674 3.960 -0.063 0.000 0.201 245 G C 0.320 174.786 174.900 -0.724 0.000 1.206 245 G CA -0.022 44.416 45.100 -1.104 0.000 1.210 245 G HN 0.536 nan 8.290 nan 0.000 0.557 246 E N 0.758 120.867 120.200 -0.152 0.000 2.171 246 E HA 0.027 4.339 4.350 -0.063 0.000 0.197 246 E C 2.536 179.103 176.600 -0.055 0.000 0.997 246 E CA 1.963 58.362 56.400 -0.002 0.000 0.810 246 E CB -0.592 29.166 29.700 0.098 0.000 0.738 246 E HN 0.825 nan 8.360 nan 0.000 0.467 247 G N -0.366 108.401 108.800 -0.056 0.000 2.448 247 G HA2 -0.222 3.700 3.960 -0.063 0.000 0.219 247 G HA3 -0.222 3.700 3.960 -0.063 0.000 0.219 247 G C 0.523 175.447 174.900 0.039 0.000 1.127 247 G CA 0.500 45.611 45.100 0.019 0.000 0.766 247 G HN 0.252 nan 8.290 nan 0.000 0.552 248 W N -0.093 120.919 121.300 -0.479 0.000 3.353 248 W HA 0.451 5.038 4.660 -0.121 0.000 0.304 248 W C 1.665 177.997 176.519 -0.313 0.000 1.273 248 W CA -0.346 56.702 57.345 -0.494 0.000 1.773 248 W CB -0.017 28.931 29.460 -0.852 0.000 1.095 248 W HN 0.335 nan 8.180 nan 0.000 0.676 249 G N -0.795 108.000 108.800 -0.008 0.000 2.159 249 G HA2 -0.259 3.663 3.960 -0.063 0.000 0.227 249 G HA3 -0.259 3.663 3.960 -0.063 0.000 0.227 249 G C 0.274 175.362 174.900 0.313 0.000 0.986 249 G CA -0.684 44.495 45.100 0.132 0.000 0.651 249 G HN 0.206 nan 8.290 nan 0.000 0.523 250 F N 1.332 121.295 119.950 0.021 0.000 2.403 250 F HA 0.531 5.033 4.527 -0.042 0.000 0.320 250 F C 1.795 177.663 175.800 0.112 0.000 1.176 250 F CA -0.732 57.282 58.000 0.024 0.000 1.206 250 F CB 0.476 39.392 39.000 -0.141 0.000 1.235 250 F HN 0.240 nan 8.300 nan 0.000 0.565 251 M N 1.016 120.829 119.600 0.355 0.000 2.157 251 M HA 0.345 4.787 4.480 -0.063 0.000 0.304 251 M C -2.691 173.778 176.300 0.282 0.000 1.171 251 M CA -1.572 53.878 55.300 0.251 0.000 1.157 251 M CB -0.590 32.120 32.600 0.182 0.000 1.403 251 M HN 0.089 nan 8.290 nan 0.000 0.473 252 P HA -0.020 nan 4.420 nan 0.000 0.264 252 P C 0.289 177.584 177.300 -0.010 0.000 1.183 252 P CA 0.240 63.399 63.100 0.097 0.000 0.763 252 P CB 0.733 32.454 31.700 0.035 0.000 0.807 253 S N 2.902 118.541 115.700 -0.101 0.000 2.374 253 S HA -0.182 4.250 4.470 -0.063 0.000 0.227 253 S C 1.765 176.109 174.600 -0.426 0.000 1.037 253 S CA 2.121 59.990 58.200 -0.552 0.000 1.024 253 S CB -0.868 62.108 63.200 -0.374 0.000 0.861 253 S HN 0.585 nan 8.310 nan 0.000 0.456 254 S N -0.441 115.101 115.700 -0.263 0.000 2.603 254 S HA 0.156 4.588 4.470 -0.063 0.000 0.229 254 S C 1.520 176.022 174.600 -0.164 0.000 0.972 254 S CA 0.829 58.887 58.200 -0.237 0.000 0.935 254 S CB -0.128 62.950 63.200 -0.204 0.000 0.769 254 S HN 0.402 nan 8.310 nan 0.000 0.536 255 S N 0.595 116.221 115.700 -0.123 0.000 2.540 255 S HA 0.578 5.011 4.470 -0.063 0.000 0.222 255 S C 0.630 175.211 174.600 -0.031 0.000 1.008 255 S CA 0.008 58.178 58.200 -0.050 0.000 0.939 255 S CB 0.446 63.646 63.200 -0.000 0.000 0.865 255 S HN 0.722 nan 8.310 nan 0.000 0.499 256 A N 1.519 124.276 122.820 -0.105 0.000 2.301 256 A HA 0.689 4.971 4.320 -0.063 0.000 0.312 256 A C -0.378 177.156 177.584 -0.083 0.000 1.182 256 A CA -0.306 51.680 52.037 -0.085 0.000 0.826 256 A CB 0.698 19.629 19.000 -0.114 0.000 1.134 256 A HN 0.156 nan 8.150 nan 0.000 0.501 257 V N 3.678 123.566 119.914 -0.044 0.000 2.398 257 V HA 0.520 4.602 4.120 -0.063 0.000 0.286 257 V C 0.132 176.111 176.094 -0.192 0.000 1.026 257 V CA -0.174 62.080 62.300 -0.077 0.000 0.868 257 V CB 1.229 32.992 31.823 -0.100 0.000 0.982 257 V HN 0.981 nan 8.190 nan 0.000 0.443 258 V N 3.502 123.234 119.914 -0.303 0.000 3.046 258 V HA 0.960 5.042 4.120 -0.063 0.000 0.316 258 V C -0.930 174.914 176.094 -0.416 0.000 1.104 258 V CA -0.903 61.015 62.300 -0.636 0.000 1.006 258 V CB 2.027 33.237 31.823 -1.021 0.000 1.058 258 V HN 0.842 nan 8.190 nan 0.000 0.440 259 F N -1.212 118.566 119.950 -0.287 0.000 2.770 259 F HA 0.759 5.251 4.527 -0.058 0.000 0.313 259 F C 0.084 175.903 175.800 0.031 0.000 1.154 259 F CA -0.820 57.086 58.000 -0.158 0.000 0.923 259 F CB 0.747 39.623 39.000 -0.206 0.000 1.301 259 F HN 0.250 nan 8.300 nan 0.000 0.449 260 V N 0.019 120.093 119.914 0.266 0.000 2.407 260 V HA 0.049 4.131 4.120 -0.063 0.000 0.245 260 V C 0.010 176.305 176.094 0.335 0.000 1.041 260 V CA 2.002 64.436 62.300 0.223 0.000 1.040 260 V CB -0.642 31.217 31.823 0.060 0.000 0.671 260 V HN 0.913 nan 8.190 nan 0.000 0.455 261 D N -0.805 119.831 120.400 0.393 0.000 2.599 261 D HA 0.283 4.885 4.640 -0.063 0.000 0.252 261 D C -1.099 175.219 176.300 0.031 0.000 1.232 261 D CA -0.642 53.535 54.000 0.295 0.000 0.819 261 D CB 1.566 42.486 40.800 0.199 0.000 1.401 261 D HN 0.259 nan 8.370 nan 0.000 0.429 262 N N -1.730 116.858 118.700 -0.188 0.000 2.761 262 N HA 0.129 4.832 4.740 -0.063 0.000 0.283 262 N C 1.153 176.454 175.510 -0.348 0.000 1.377 262 N CA -0.492 52.311 53.050 -0.412 0.000 0.791 262 N CB 0.288 38.281 38.487 -0.824 0.000 1.540 262 N HN 0.591 nan 8.380 nan 0.000 0.539 263 H N -1.249 117.546 119.070 -0.458 0.000 2.457 263 H HA -0.029 4.489 4.556 -0.063 0.000 0.297 263 H C -0.257 174.615 175.328 -0.760 0.000 1.092 263 H CA 1.385 56.908 56.048 -0.875 0.000 1.309 263 H CB -0.035 28.933 29.762 -1.324 0.000 1.382 263 H HN 0.499 nan 8.280 nan 0.000 0.535 264 D N 1.318 121.102 120.400 -1.027 0.000 2.146 264 D HA -0.129 4.473 4.640 -0.063 0.000 0.209 264 D C 2.112 178.274 176.300 -0.229 0.000 0.973 264 D CA 1.325 54.965 54.000 -0.600 0.000 0.860 264 D CB -0.322 40.248 40.800 -0.384 0.000 1.015 264 D HN 0.536 nan 8.370 nan 0.000 0.465 265 N N 1.408 120.040 118.700 -0.113 0.000 2.453 265 N HA -0.187 4.516 4.740 -0.063 0.000 0.183 265 N C 1.428 176.939 175.510 0.001 0.000 1.041 265 N CA 0.911 53.974 53.050 0.022 0.000 0.900 265 N CB -0.678 37.907 38.487 0.163 0.000 0.961 265 N HN 0.386 nan 8.380 nan 0.000 0.443 266 Q N 0.209 119.959 119.800 -0.084 0.000 2.472 266 Q HA -0.013 4.289 4.340 -0.063 0.000 0.208 266 Q C 0.931 176.918 176.000 -0.022 0.000 0.958 266 Q CA 0.503 56.278 55.803 -0.047 0.000 0.932 266 Q CB -0.107 28.594 28.738 -0.061 0.000 1.007 266 Q HN 0.602 nan 8.270 nan 0.000 0.508 267 R N -0.927 119.515 120.500 -0.096 0.000 2.659 267 R HA 0.395 4.698 4.340 -0.063 0.000 0.418 267 R C 0.422 176.805 176.300 0.137 0.000 1.076 267 R CA 0.125 56.183 56.100 -0.070 0.000 1.093 267 R CB 0.301 30.315 30.300 -0.476 0.000 1.400 267 R HN 0.191 nan 8.270 nan 0.000 0.583 268 G N 1.243 110.111 108.800 0.114 0.000 2.155 268 G HA2 -0.291 3.632 3.960 -0.063 0.000 0.257 268 G HA3 -0.291 3.632 3.960 -0.063 0.000 0.257 268 G C -0.264 174.688 174.900 0.087 0.000 0.983 268 G CA 0.236 45.398 45.100 0.104 0.000 0.676 268 G HN 0.644 nan 8.290 nan 0.000 0.528 269 H N 0.208 119.280 119.070 0.003 0.000 2.982 269 H HA 0.395 4.913 4.556 -0.063 0.000 0.261 269 H C 1.535 176.845 175.328 -0.031 0.000 1.603 269 H CA 0.499 56.555 56.048 0.012 0.000 1.398 269 H CB 0.040 29.844 29.762 0.071 0.000 1.693 269 H HN 1.044 nan 8.280 nan 0.000 0.535 270 G N 2.862 111.668 108.800 0.010 0.000 2.159 270 G HA2 -0.225 3.698 3.960 -0.063 0.000 0.256 270 G HA3 -0.225 3.698 3.960 -0.063 0.000 0.256 270 G C 0.484 175.386 174.900 0.003 0.000 0.977 270 G CA -0.073 45.008 45.100 -0.031 0.000 0.652 270 G HN 0.831 nan 8.290 nan 0.000 0.531 271 G N -0.512 108.313 108.800 0.042 0.000 2.609 271 G HA2 0.850 4.772 3.960 -0.063 0.000 0.308 271 G HA3 0.850 4.772 3.960 -0.063 0.000 0.308 271 G C 0.116 175.054 174.900 0.064 0.000 1.369 271 G CA 0.514 45.657 45.100 0.072 0.000 0.958 271 G HN 1.347 nan 8.290 nan 0.000 0.499 272 A N 1.280 124.140 122.820 0.066 0.000 2.292 272 A HA 0.653 4.935 4.320 -0.063 0.000 0.265 272 A C 1.839 179.462 177.584 0.066 0.000 1.133 272 A CA 0.368 52.441 52.037 0.059 0.000 0.807 272 A CB 0.223 19.258 19.000 0.057 0.000 1.102 272 A HN 1.412 nan 8.150 nan 0.000 0.502 273 G N -0.220 108.616 108.800 0.060 0.000 2.559 273 G HA2 -0.175 3.748 3.960 -0.063 0.000 0.216 273 G HA3 -0.175 3.748 3.960 -0.063 0.000 0.216 273 G C 0.857 175.796 174.900 0.065 0.000 1.126 273 G CA 0.990 46.125 45.100 0.057 0.000 0.778 273 G HN 0.853 nan 8.290 nan 0.000 0.543 274 N N 0.419 119.165 118.700 0.076 0.000 2.459 274 N HA -0.041 4.662 4.740 -0.063 0.000 0.181 274 N C 0.636 176.206 175.510 0.099 0.000 1.046 274 N CA 0.074 53.177 53.050 0.089 0.000 0.904 274 N CB -0.465 38.080 38.487 0.097 0.000 0.964 274 N HN 0.109 nan 8.380 nan 0.000 0.444 275 V N 2.018 121.992 119.914 0.100 0.000 2.585 275 V HA 0.067 4.149 4.120 -0.063 0.000 0.296 275 V C 0.744 176.901 176.094 0.103 0.000 1.035 275 V CA -0.342 62.027 62.300 0.115 0.000 1.084 275 V CB 0.435 32.332 31.823 0.123 0.000 0.953 275 V HN 0.161 nan 8.190 nan 0.000 0.483 276 I N 5.425 126.075 120.570 0.132 0.000 2.365 276 I HA 0.468 4.600 4.170 -0.063 0.000 0.291 276 I C 0.616 176.851 176.117 0.197 0.000 1.004 276 I CA 0.113 61.508 61.300 0.158 0.000 1.311 276 I CB 1.485 39.588 38.000 0.171 0.000 1.401 276 I HN 0.831 nan 8.210 nan 0.000 0.491 277 T N 1.654 116.198 114.554 -0.017 0.000 2.716 277 T HA 0.367 4.680 4.350 -0.063 0.000 0.286 277 T C 0.875 175.078 174.700 -0.829 0.000 1.052 277 T CA -0.695 61.164 62.100 -0.401 0.000 1.024 277 T CB 0.949 69.609 68.868 -0.347 0.000 1.349 277 T HN 0.478 nan 8.240 nan 0.000 0.525 278 F N 0.333 119.721 119.950 -0.937 0.000 2.192 278 F HA 0.082 4.571 4.527 -0.063 0.000 0.301 278 F C 1.968 177.730 175.800 -0.062 0.000 1.079 278 F CA 1.295 58.965 58.000 -0.549 0.000 1.303 278 F CB -1.140 37.672 39.000 -0.312 0.000 1.024 278 F HN 0.640 nan 8.300 nan 0.000 0.494 279 E N 0.466 120.179 120.200 -0.811 0.000 2.267 279 E HA -0.183 4.129 4.350 -0.063 0.000 0.197 279 E C 1.161 177.687 176.600 -0.123 0.000 0.998 279 E CA 1.198 57.329 56.400 -0.449 0.000 0.830 279 E CB -0.357 28.994 29.700 -0.581 0.000 0.751 279 E HN 0.591 nan 8.360 nan 0.000 0.491 280 D N -0.161 120.202 120.400 -0.062 0.000 2.349 280 D HA 0.024 4.626 4.640 -0.063 0.000 0.224 280 D C 1.275 177.681 176.300 0.177 0.000 1.029 280 D CA 0.685 54.731 54.000 0.076 0.000 0.879 280 D CB 0.334 41.204 40.800 0.117 0.000 0.906 280 D HN 0.208 nan 8.370 nan 0.000 0.528 281 G N 2.433 111.368 108.800 0.226 0.000 2.660 281 G HA2 -0.474 3.448 3.960 -0.063 0.000 0.321 281 G HA3 -0.474 3.448 3.960 -0.063 0.000 0.321 281 G C 1.219 176.282 174.900 0.272 0.000 1.246 281 G CA 0.895 46.134 45.100 0.232 0.000 1.000 281 G HN 0.337 nan 8.290 nan 0.000 0.550 282 R N 0.379 120.976 120.500 0.161 0.000 2.127 282 R HA 0.044 4.346 4.340 -0.063 0.000 0.238 282 R C 2.596 179.035 176.300 0.231 0.000 1.134 282 R CA 2.500 58.685 56.100 0.142 0.000 0.975 282 R CB -0.822 29.573 30.300 0.158 0.000 0.865 282 R HN 0.715 nan 8.270 nan 0.000 0.447 283 L N -0.552 120.877 121.223 0.343 0.000 2.083 283 L HA -0.111 4.191 4.340 -0.063 0.000 0.209 283 L C 1.872 178.828 176.870 0.144 0.000 1.083 283 L CA 1.726 56.725 54.840 0.265 0.000 0.752 283 L CB -0.765 41.501 42.059 0.344 0.000 0.899 283 L HN 0.282 nan 8.230 nan 0.000 0.433 284 Y N 0.293 120.652 120.300 0.099 0.000 2.200 284 Y HA -0.215 4.299 4.550 -0.061 0.000 0.290 284 Y C 2.303 178.250 175.900 0.080 0.000 1.137 284 Y CA 1.794 59.944 58.100 0.083 0.000 1.163 284 Y CB -0.289 38.292 38.460 0.203 0.000 0.988 284 Y HN 0.307 nan 8.280 nan 0.000 0.518 285 D N 0.157 120.676 120.400 0.198 0.000 2.092 285 D HA -0.224 4.378 4.640 -0.063 0.000 0.193 285 D C 2.313 178.593 176.300 -0.033 0.000 0.994 285 D CA 1.898 55.943 54.000 0.075 0.000 0.828 285 D CB -0.468 40.232 40.800 -0.167 0.000 0.963 285 D HN 0.379 nan 8.370 nan 0.000 0.450 286 L N 0.654 121.834 121.223 -0.071 0.000 2.083 286 L HA -0.133 4.170 4.340 -0.063 0.000 0.209 286 L C 2.621 179.340 176.870 -0.252 0.000 1.083 286 L CA 1.026 55.837 54.840 -0.048 0.000 0.752 286 L CB -0.476 41.607 42.059 0.039 0.000 0.899 286 L HN -0.032 nan 8.230 nan 0.000 0.433 287 A N 0.148 122.600 122.820 -0.615 0.000 1.902 287 A HA -0.195 4.088 4.320 -0.063 0.000 0.217 287 A C 2.111 179.489 177.584 -0.342 0.000 1.181 287 A CA 1.666 53.148 52.037 -0.924 0.000 0.623 287 A CB -0.566 17.966 19.000 -0.781 0.000 0.818 287 A HN 0.449 nan 8.150 nan 0.000 0.443 288 N N 0.073 118.601 118.700 -0.288 0.000 2.142 288 N HA -0.115 4.588 4.740 -0.063 0.000 0.186 288 N C 1.757 177.268 175.510 0.002 0.000 1.023 288 N CA 1.588 54.544 53.050 -0.157 0.000 0.852 288 N CB -0.201 38.147 38.487 -0.232 0.000 0.998 288 N HN 0.276 nan 8.380 nan 0.000 0.424 289 V N 1.290 121.225 119.914 0.034 0.000 2.343 289 V HA -0.223 3.860 4.120 -0.063 0.000 0.247 289 V C 2.014 178.166 176.094 0.098 0.000 1.051 289 V CA 1.407 63.747 62.300 0.067 0.000 1.036 289 V CB -0.666 31.215 31.823 0.098 0.000 0.654 289 V HN 0.198 nan 8.190 nan 0.000 0.451 290 F N 0.281 120.271 119.950 0.067 0.000 2.075 290 F HA -0.231 4.254 4.527 -0.071 0.000 0.297 290 F C 2.450 178.423 175.800 0.288 0.000 1.113 290 F CA 2.377 60.497 58.000 0.201 0.000 1.218 290 F CB -0.284 38.855 39.000 0.232 0.000 0.984 290 F HN 0.089 nan 8.300 nan 0.000 0.472 291 M N 0.138 119.911 119.600 0.287 0.000 2.082 291 M HA -0.256 4.187 4.480 -0.063 0.000 0.258 291 M C 1.922 178.356 176.300 0.223 0.000 1.069 291 M CA 2.106 57.609 55.300 0.338 0.000 1.102 291 M CB -0.485 32.319 32.600 0.340 0.000 1.336 291 M HN 0.333 nan 8.290 nan 0.000 0.404 292 L N -0.206 121.107 121.223 0.150 0.000 2.217 292 L HA -0.057 4.245 4.340 -0.063 0.000 0.211 292 L C 2.621 179.612 176.870 0.202 0.000 1.107 292 L CA 0.827 55.758 54.840 0.152 0.000 0.783 292 L CB -0.766 41.359 42.059 0.110 0.000 0.919 292 L HN 0.426 nan 8.230 nan 0.000 0.442 293 A N -1.324 121.579 122.820 0.139 0.000 2.030 293 A HA -0.088 4.195 4.320 -0.063 0.000 0.215 293 A C 0.855 178.679 177.584 0.400 0.000 1.164 293 A CA 0.100 52.259 52.037 0.203 0.000 0.697 293 A CB -0.301 18.534 19.000 -0.276 0.000 0.827 293 A HN 0.292 nan 8.150 nan 0.000 0.457 294 Y N 1.780 122.147 120.300 0.112 0.000 2.402 294 Y HA 0.283 4.790 4.550 -0.071 0.000 0.333 294 Y C -1.767 174.270 175.900 0.230 0.000 1.076 294 Y CA -1.990 56.141 58.100 0.052 0.000 1.299 294 Y CB 1.056 39.264 38.460 -0.418 0.000 1.197 294 Y HN 0.118 nan 8.280 nan 0.000 0.517 295 P HA -0.053 nan 4.420 nan 0.000 0.249 295 P C -1.450 175.985 177.300 0.225 0.000 1.686 295 P CA 0.778 63.991 63.100 0.188 0.000 0.873 295 P CB -0.752 31.049 31.700 0.169 0.000 1.828 296 Y N 0.704 121.128 120.300 0.207 0.000 2.391 296 Y HA 0.499 5.016 4.550 -0.055 0.000 0.341 296 Y C 0.644 176.627 175.900 0.139 0.000 0.965 296 Y CA 0.493 58.721 58.100 0.214 0.000 1.067 296 Y CB 1.649 40.365 38.460 0.426 0.000 1.199 296 Y HN 0.446 nan 8.280 nan 0.000 0.450 297 G N 3.214 111.638 108.800 -0.627 0.000 2.804 297 G HA2 -0.317 3.605 3.960 -0.063 0.000 0.230 297 G HA3 -0.317 3.605 3.960 -0.063 0.000 0.230 297 G C -1.961 172.891 174.900 -0.081 0.000 1.386 297 G CA -0.159 44.674 45.100 -0.445 0.000 0.875 297 G HN 1.014 nan 8.290 nan 0.000 0.557 298 Y N 3.025 123.218 120.300 -0.179 0.000 2.478 298 Y HA 0.598 5.110 4.550 -0.064 0.000 0.329 298 Y C -1.945 173.953 175.900 -0.003 0.000 0.967 298 Y CA -3.004 55.072 58.100 -0.041 0.000 1.255 298 Y CB 1.450 39.892 38.460 -0.029 0.000 1.103 298 Y HN 0.530 nan 8.280 nan 0.000 0.497 299 P HA 0.291 nan 4.420 nan 0.000 0.282 299 P C -1.631 175.414 177.300 -0.426 0.000 1.249 299 P CA -0.580 62.421 63.100 -0.165 0.000 0.806 299 P CB 1.649 33.324 31.700 -0.041 0.000 0.984 300 K N 1.220 121.255 120.400 -0.608 0.000 2.376 300 K HA 0.541 4.823 4.320 -0.063 0.000 0.257 300 K C -0.714 175.664 176.600 -0.370 0.000 0.939 300 K CA -1.063 54.657 56.287 -0.944 0.000 0.809 300 K CB 1.390 32.823 32.500 -1.779 0.000 1.121 300 K HN 0.033 nan 8.250 nan 0.000 0.425 301 V N 3.829 123.620 119.914 -0.205 0.000 2.686 301 V HA 0.154 4.237 4.120 -0.063 0.000 0.295 301 V C 0.089 176.142 176.094 -0.068 0.000 1.055 301 V CA -0.518 61.760 62.300 -0.038 0.000 1.050 301 V CB 1.159 33.062 31.823 0.134 0.000 0.984 301 V HN 0.871 nan 8.190 nan 0.000 0.482 302 M N 4.006 123.609 119.600 0.004 0.000 2.314 302 M HA 0.466 4.909 4.480 -0.063 0.000 0.342 302 M C -0.192 176.095 176.300 -0.020 0.000 1.171 302 M CA 0.575 55.869 55.300 -0.010 0.000 1.098 302 M CB 1.545 34.174 32.600 0.048 0.000 1.559 302 M HN 0.587 nan 8.290 nan 0.000 0.459 303 S N 2.571 118.230 115.700 -0.070 0.000 2.756 303 S HA 0.759 5.191 4.470 -0.063 0.000 0.303 303 S C -1.197 173.456 174.600 0.088 0.000 1.135 303 S CA -0.607 57.592 58.200 -0.002 0.000 1.066 303 S CB 0.474 63.605 63.200 -0.115 0.000 1.008 303 S HN 0.842 nan 8.310 nan 0.000 0.482 304 S N 3.008 118.733 115.700 0.042 0.000 2.786 304 S HA 0.818 5.251 4.470 -0.063 0.000 0.307 304 S C -1.299 173.331 174.600 0.050 0.000 1.121 304 S CA -0.769 57.427 58.200 -0.006 0.000 0.975 304 S CB 0.687 63.730 63.200 -0.262 0.000 1.220 304 S HN 0.774 nan 8.310 nan 0.000 0.550 305 Y N -1.164 119.107 120.300 -0.048 0.000 2.512 305 Y HA 0.636 5.149 4.550 -0.062 0.000 0.348 305 Y C -0.921 174.835 175.900 -0.241 0.000 0.990 305 Y CA -1.472 56.493 58.100 -0.225 0.000 1.033 305 Y CB 0.429 38.643 38.460 -0.409 0.000 1.259 305 Y HN 0.484 nan 8.280 nan 0.000 0.461 306 D N 2.991 123.294 120.400 -0.162 0.000 2.363 306 D HA -0.008 4.595 4.640 -0.063 0.000 0.263 306 D C 0.141 176.285 176.300 -0.260 0.000 1.258 306 D CA -0.104 53.769 54.000 -0.211 0.000 0.907 306 D CB 0.149 40.789 40.800 -0.268 0.000 1.107 306 D HN 0.593 nan 8.370 nan 0.000 0.495 307 F N 2.157 122.061 119.950 -0.078 0.000 2.732 307 F HA 0.217 4.705 4.527 -0.064 0.000 0.303 307 F C 0.823 176.634 175.800 0.019 0.000 1.110 307 F CA -0.613 57.399 58.000 0.020 0.000 1.355 307 F CB -0.629 38.463 39.000 0.154 0.000 1.081 307 F HN 0.310 nan 8.300 nan 0.000 0.565 308 H N 0.351 119.403 119.070 -0.031 0.000 2.626 308 H HA -0.176 4.342 4.556 -0.062 0.000 0.317 308 H C 1.755 177.104 175.328 0.035 0.000 1.140 308 H CA 0.526 56.564 56.048 -0.017 0.000 1.134 308 H CB -1.681 28.107 29.762 0.045 0.000 1.486 308 H HN 0.786 nan 8.280 nan 0.000 0.417 309 G N -0.140 108.678 108.800 0.029 0.000 2.189 309 G HA2 -0.334 3.588 3.960 -0.063 0.000 0.267 309 G HA3 -0.334 3.588 3.960 -0.063 0.000 0.267 309 G C 0.071 175.201 174.900 0.383 0.000 0.975 309 G CA 0.559 45.772 45.100 0.188 0.000 0.644 309 G HN 0.668 nan 8.290 nan 0.000 0.537 310 D N 0.972 121.666 120.400 0.489 0.000 2.396 310 D HA 0.482 5.084 4.640 -0.063 0.000 0.225 310 D C 1.885 178.477 176.300 0.486 0.000 1.121 310 D CA 0.407 54.659 54.000 0.419 0.000 0.853 310 D CB 0.654 41.652 40.800 0.331 0.000 1.043 310 D HN 0.238 nan 8.370 nan 0.000 0.500 311 T N 0.060 114.846 114.554 0.387 0.000 3.113 311 T HA -0.047 4.265 4.350 -0.063 0.000 0.263 311 T C 0.795 175.812 174.700 0.528 0.000 1.143 311 T CA 0.507 62.777 62.100 0.283 0.000 1.090 311 T CB 0.248 69.308 68.868 0.321 0.000 0.922 311 T HN 0.208 nan 8.240 nan 0.000 0.521 312 D N 1.335 122.022 120.400 0.479 0.000 2.392 312 D HA 0.328 4.930 4.640 -0.063 0.000 0.206 312 D C 1.039 177.487 176.300 0.246 0.000 1.046 312 D CA 0.122 54.381 54.000 0.432 0.000 0.865 312 D CB 0.159 41.183 40.800 0.372 0.000 0.969 312 D HN 0.583 nan 8.370 nan 0.000 0.509 313 A N 1.105 124.122 122.820 0.328 0.000 2.498 313 A HA 0.476 4.758 4.320 -0.063 0.000 0.239 313 A C 1.066 178.853 177.584 0.338 0.000 1.068 313 A CA 0.316 52.507 52.037 0.256 0.000 0.766 313 A CB 0.320 19.482 19.000 0.270 0.000 1.003 313 A HN 0.124 nan 8.150 nan 0.000 0.497 314 G N 0.787 109.641 108.800 0.091 0.000 2.588 314 G HA2 0.493 4.415 3.960 -0.063 0.000 0.278 314 G HA3 0.493 4.415 3.960 -0.063 0.000 0.278 314 G C 0.630 175.258 174.900 -0.453 0.000 1.307 314 G CA -0.057 45.023 45.100 -0.032 0.000 1.016 314 G HN 1.171 nan 8.290 nan 0.000 0.503 315 G N -0.969 107.291 108.800 -0.899 0.000 2.588 315 G HA2 0.490 4.413 3.960 -0.063 0.000 0.278 315 G HA3 0.490 4.413 3.960 -0.063 0.000 0.278 315 G C -2.310 172.005 174.900 -0.974 0.000 1.307 315 G CA -0.732 43.373 45.100 -1.659 0.000 1.016 315 G HN 0.518 nan 8.290 nan 0.000 0.503 316 P HA 0.060 nan 4.420 nan 0.000 0.268 316 P C 0.437 177.518 177.300 -0.364 0.000 1.208 316 P CA -0.181 62.493 63.100 -0.710 0.000 0.777 316 P CB 0.527 31.594 31.700 -1.056 0.000 0.875 317 N N 0.071 118.642 118.700 -0.214 0.000 2.383 317 N HA 0.049 4.752 4.740 -0.063 0.000 0.192 317 N C -0.031 175.444 175.510 -0.058 0.000 1.141 317 N CA 0.365 53.346 53.050 -0.115 0.000 0.851 317 N CB 0.150 38.583 38.487 -0.091 0.000 0.976 317 N HN 0.233 nan 8.380 nan 0.000 0.465 318 V N -1.047 118.846 119.914 -0.034 0.000 2.680 318 V HA 0.619 4.701 4.120 -0.063 0.000 0.309 318 V C -2.578 173.611 176.094 0.160 0.000 1.052 318 V CA -2.317 60.002 62.300 0.032 0.000 0.908 318 V CB 2.295 34.126 31.823 0.013 0.000 1.001 318 V HN -0.169 nan 8.190 nan 0.000 0.431 319 P HA 0.270 nan 4.420 nan 0.000 0.274 319 P C 0.951 178.130 177.300 -0.202 0.000 1.246 319 P CA -0.197 62.866 63.100 -0.061 0.000 0.795 319 P CB 1.752 33.401 31.700 -0.086 0.000 1.006 320 V N 0.541 120.041 119.914 -0.689 0.000 2.295 320 V HA -0.154 3.928 4.120 -0.063 0.000 0.246 320 V C 1.247 176.957 176.094 -0.641 0.000 1.049 320 V CA 1.653 63.381 62.300 -0.955 0.000 1.024 320 V CB -1.378 29.489 31.823 -1.593 0.000 0.648 320 V HN 0.564 nan 8.190 nan 0.000 0.447 321 H N 1.286 120.188 119.070 -0.281 0.000 2.787 321 H HA 0.324 4.843 4.556 -0.063 0.000 0.275 321 H C -0.540 174.730 175.328 -0.097 0.000 1.183 321 H CA -0.234 55.731 56.048 -0.139 0.000 1.290 321 H CB 0.230 29.935 29.762 -0.095 0.000 1.438 321 H HN 0.203 nan 8.280 nan 0.000 0.487 322 N N 2.936 121.624 118.700 -0.019 0.000 2.621 322 N HA 0.030 4.732 4.740 -0.063 0.000 0.237 322 N C -0.373 175.141 175.510 0.007 0.000 0.997 322 N CA -0.471 52.574 53.050 -0.009 0.000 0.918 322 N CB -0.096 38.376 38.487 -0.025 0.000 1.122 322 N HN 0.547 nan 8.380 nan 0.000 0.510 323 N N 2.613 121.323 118.700 0.017 0.000 2.716 323 N HA -0.241 4.461 4.740 -0.063 0.000 0.250 323 N C 0.655 176.180 175.510 0.024 0.000 1.033 323 N CA 0.992 54.053 53.050 0.018 0.000 0.727 323 N CB -0.911 37.583 38.487 0.011 0.000 0.950 323 N HN 0.879 nan 8.380 nan 0.000 0.541 324 G N -1.156 107.667 108.800 0.037 0.000 2.213 324 G HA2 -0.291 3.631 3.960 -0.063 0.000 0.226 324 G HA3 -0.291 3.631 3.960 -0.063 0.000 0.226 324 G C -0.296 174.629 174.900 0.041 0.000 0.992 324 G CA 0.148 45.273 45.100 0.042 0.000 0.632 324 G HN 0.679 nan 8.290 nan 0.000 0.511 325 N N 0.145 118.858 118.700 0.023 0.000 2.314 325 N HA 0.595 5.297 4.740 -0.063 0.000 0.304 325 N C -0.949 174.539 175.510 -0.036 0.000 1.073 325 N CA -0.870 52.186 53.050 0.009 0.000 0.822 325 N CB 2.707 41.200 38.487 0.010 0.000 1.280 325 N HN 0.221 nan 8.380 nan 0.000 0.489 326 L N 1.392 122.581 121.223 -0.056 0.000 2.325 326 L HA 0.170 4.473 4.340 -0.063 0.000 0.284 326 L C 0.513 177.285 176.870 -0.162 0.000 1.089 326 L CA 0.066 54.804 54.840 -0.169 0.000 0.836 326 L CB 0.190 42.162 42.059 -0.146 0.000 1.184 326 L HN 0.472 nan 8.230 nan 0.000 0.444 327 E N 4.460 124.549 120.200 -0.185 0.000 2.594 327 E HA 0.097 4.409 4.350 -0.063 0.000 0.300 327 E C -0.499 176.051 176.600 -0.083 0.000 1.568 327 E CA 0.057 56.416 56.400 -0.069 0.000 1.811 327 E CB -0.236 29.494 29.700 0.050 0.000 1.458 327 E HN 0.537 nan 8.360 nan 0.000 0.470 328 c N -0.639 117.795 118.600 -0.276 0.000 2.486 328 c HA 0.411 4.943 4.570 -0.063 0.000 0.348 328 c C 0.989 174.814 174.090 -0.442 0.000 1.203 328 c CA -0.501 55.494 56.329 -0.556 0.000 1.911 328 c CB -0.060 41.660 42.510 -1.317 0.000 2.340 328 c HN 0.714 nan 8.230 nan 0.000 0.511 329 F N -1.065 118.983 119.950 0.162 0.000 2.732 329 F HA -0.289 4.200 4.527 -0.063 0.000 0.443 329 F C 1.086 176.944 175.800 0.098 0.000 0.572 329 F CA 1.090 59.182 58.000 0.152 0.000 1.050 329 F CB -2.015 37.026 39.000 0.068 0.000 1.665 329 F HN 0.724 nan 8.300 nan 0.000 0.278 330 A N 0.309 123.241 122.820 0.187 0.000 3.711 330 A HA 0.664 4.947 4.320 -0.063 0.000 0.185 330 A C 1.550 179.192 177.584 0.098 0.000 1.697 330 A CA 0.550 52.666 52.037 0.131 0.000 1.787 330 A CB -0.602 18.455 19.000 0.095 0.000 1.545 330 A HN 0.564 nan 8.150 nan 0.000 0.553 331 S N -0.192 115.556 115.700 0.080 0.000 2.605 331 S HA 0.148 4.580 4.470 -0.063 0.000 0.217 331 S C 0.598 175.216 174.600 0.031 0.000 0.958 331 S CA -0.159 58.106 58.200 0.108 0.000 0.919 331 S CB -0.387 62.927 63.200 0.189 0.000 0.780 331 S HN 0.506 nan 8.310 nan 0.000 0.507 332 N N 0.966 119.627 118.700 -0.064 0.000 2.137 332 N HA 0.313 5.016 4.740 -0.063 0.000 0.170 332 N C -0.682 174.636 175.510 -0.320 0.000 1.308 332 N CA -0.234 52.657 53.050 -0.265 0.000 1.065 332 N CB -0.378 37.950 38.487 -0.264 0.000 1.282 332 N HN 0.383 nan 8.380 nan 0.000 0.393 333 W N 2.340 123.575 121.300 -0.110 0.000 2.238 333 W HA 0.322 4.944 4.660 -0.064 0.000 0.321 333 W C 1.401 177.866 176.519 -0.091 0.000 1.293 333 W CA -0.604 56.684 57.345 -0.095 0.000 1.204 333 W CB 0.772 30.095 29.460 -0.228 0.000 1.167 333 W HN 0.091 nan 8.180 nan 0.000 0.553 334 K N 1.896 122.367 120.400 0.119 0.000 2.186 334 K HA 0.001 4.284 4.320 -0.063 0.000 0.202 334 K C 0.779 177.517 176.600 0.230 0.000 1.052 334 K CA 0.417 56.762 56.287 0.097 0.000 0.965 334 K CB -0.864 31.487 32.500 -0.249 0.000 0.746 334 K HN 0.683 nan 8.250 nan 0.000 0.457 335 c N 2.241 120.949 118.600 0.180 0.000 4.056 335 c HA -0.101 4.432 4.570 -0.063 0.000 0.302 335 c C 1.284 175.319 174.090 -0.091 0.000 1.356 335 c CA 0.235 56.618 56.329 0.090 0.000 2.074 335 c CB -2.666 39.748 42.510 -0.160 0.000 1.328 335 c HN 0.478 nan 8.230 nan 0.000 0.684 336 E N 0.542 120.553 120.200 -0.315 0.000 2.160 336 E HA -0.197 4.115 4.350 -0.063 0.000 0.195 336 E C 1.994 178.415 176.600 -0.300 0.000 0.991 336 E CA 1.695 57.566 56.400 -0.883 0.000 0.810 336 E CB -0.188 29.121 29.700 -0.653 0.000 0.742 336 E HN 0.983 nan 8.360 nan 0.000 0.466 337 H N -0.010 119.003 119.070 -0.095 0.000 2.518 337 H HA 0.049 4.567 4.556 -0.063 0.000 0.289 337 H C 1.319 176.795 175.328 0.245 0.000 1.051 337 H CA 0.976 57.058 56.048 0.058 0.000 1.280 337 H CB -0.032 29.596 29.762 -0.223 0.000 1.380 337 H HN 0.109 nan 8.280 nan 0.000 0.566 338 R N -0.669 119.671 120.500 -0.266 0.000 2.312 338 R HA 0.044 4.346 4.340 -0.063 0.000 0.205 338 R C -0.199 176.345 176.300 0.406 0.000 0.904 338 R CA -0.451 55.626 56.100 -0.038 0.000 1.052 338 R CB 0.233 30.403 30.300 -0.216 0.000 1.014 338 R HN 0.105 nan 8.270 nan 0.000 0.503 339 W N 1.860 123.271 121.300 0.186 0.000 2.264 339 W HA -0.035 4.586 4.660 -0.064 0.000 0.331 339 W C 1.831 178.467 176.519 0.195 0.000 1.364 339 W CA -0.459 56.989 57.345 0.171 0.000 1.253 339 W CB 0.292 29.888 29.460 0.227 0.000 1.215 339 W HN 0.045 nan 8.180 nan 0.000 0.561 340 S N 2.866 118.766 115.700 0.333 0.000 2.387 340 S HA -0.325 4.107 4.470 -0.063 0.000 0.230 340 S C 1.589 176.317 174.600 0.213 0.000 1.035 340 S CA 1.670 60.005 58.200 0.226 0.000 1.014 340 S CB -0.719 62.535 63.200 0.090 0.000 0.836 340 S HN 0.472 nan 8.310 nan 0.000 0.466 341 Y N 1.401 121.817 120.300 0.193 0.000 2.314 341 Y HA 0.204 4.716 4.550 -0.064 0.000 0.293 341 Y C 2.284 178.279 175.900 0.158 0.000 1.129 341 Y CA 0.844 59.036 58.100 0.153 0.000 1.201 341 Y CB -0.339 38.212 38.460 0.151 0.000 0.999 341 Y HN 0.293 nan 8.280 nan 0.000 0.541 342 I N -0.974 119.826 120.570 0.384 0.000 2.193 342 I HA -0.233 3.899 4.170 -0.063 0.000 0.240 342 I C 2.554 178.822 176.117 0.253 0.000 1.084 342 I CA 1.062 62.527 61.300 0.275 0.000 1.365 342 I CB -0.691 37.470 38.000 0.267 0.000 1.064 342 I HN 0.127 nan 8.210 nan 0.000 0.410 343 A N 1.138 124.149 122.820 0.317 0.000 1.933 343 A HA -0.126 4.157 4.320 -0.063 0.000 0.218 343 A C 2.407 180.089 177.584 0.163 0.000 1.175 343 A CA 1.923 54.139 52.037 0.299 0.000 0.628 343 A CB -1.399 17.850 19.000 0.415 0.000 0.814 343 A HN 0.475 nan 8.150 nan 0.000 0.444 344 G N -0.643 108.246 108.800 0.148 0.000 2.422 344 G HA2 0.041 3.963 3.960 -0.063 0.000 0.218 344 G HA3 0.041 3.963 3.960 -0.063 0.000 0.218 344 G C 1.493 176.462 174.900 0.116 0.000 1.146 344 G CA 1.210 46.370 45.100 0.100 0.000 0.769 344 G HN 0.693 nan 8.290 nan 0.000 0.547 345 G N 0.382 109.247 108.800 0.107 0.000 2.408 345 G HA2 -0.117 3.805 3.960 -0.063 0.000 0.217 345 G HA3 -0.117 3.805 3.960 -0.063 0.000 0.217 345 G C 1.757 176.728 174.900 0.118 0.000 1.150 345 G CA 1.118 46.278 45.100 0.100 0.000 0.776 345 G HN 0.311 nan 8.290 nan 0.000 0.542 346 V N 1.216 121.155 119.914 0.042 0.000 2.343 346 V HA -0.174 3.908 4.120 -0.063 0.000 0.247 346 V C 2.491 178.550 176.094 -0.059 0.000 1.051 346 V CA 2.302 64.556 62.300 -0.078 0.000 1.036 346 V CB -0.402 31.216 31.823 -0.342 0.000 0.654 346 V HN 0.428 nan 8.190 nan 0.000 0.451 347 D N -0.546 119.850 120.400 -0.006 0.000 2.144 347 D HA -0.237 4.365 4.640 -0.063 0.000 0.199 347 D C 1.922 178.201 176.300 -0.034 0.000 0.984 347 D CA 1.379 55.376 54.000 -0.004 0.000 0.834 347 D CB -0.196 40.663 40.800 0.099 0.000 0.955 347 D HN 0.402 nan 8.370 nan 0.000 0.465 348 F N 0.892 120.815 119.950 -0.045 0.000 2.102 348 F HA -0.044 4.445 4.527 -0.064 0.000 0.298 348 F C 2.461 178.165 175.800 -0.160 0.000 1.105 348 F CA 1.444 59.413 58.000 -0.052 0.000 1.239 348 F CB -0.200 38.804 39.000 0.007 0.000 0.991 348 F HN -0.181 nan 8.300 nan 0.000 0.474 349 R N 0.520 121.060 120.500 0.067 0.000 2.081 349 R HA -0.185 4.118 4.340 -0.063 0.000 0.235 349 R C 2.000 178.171 176.300 -0.215 0.000 1.131 349 R CA 2.079 58.145 56.100 -0.058 0.000 0.960 349 R CB -0.564 29.778 30.300 0.069 0.000 0.856 349 R HN 0.465 nan 8.270 nan 0.000 0.436 350 N N -0.224 118.365 118.700 -0.185 0.000 2.223 350 N HA -0.131 4.572 4.740 -0.063 0.000 0.185 350 N C 0.707 176.041 175.510 -0.294 0.000 1.016 350 N CA 1.310 54.244 53.050 -0.193 0.000 0.863 350 N CB -0.067 38.322 38.487 -0.163 0.000 0.983 350 N HN 0.303 nan 8.380 nan 0.000 0.429 351 N N -0.828 117.594 118.700 -0.463 0.000 2.336 351 N HA 0.012 4.714 4.740 -0.063 0.000 0.189 351 N C 0.252 175.447 175.510 -0.526 0.000 1.113 351 N CA 0.455 53.176 53.050 -0.549 0.000 0.858 351 N CB 0.676 38.579 38.487 -0.973 0.000 0.970 351 N HN 0.210 nan 8.380 nan 0.000 0.471 352 T N -4.149 110.052 114.554 -0.588 0.000 3.200 352 T HA 0.397 4.709 4.350 -0.063 0.000 0.284 352 T C 1.354 175.645 174.700 -0.682 0.000 1.009 352 T CA -0.364 61.368 62.100 -0.613 0.000 0.907 352 T CB 0.416 68.800 68.868 -0.806 0.000 1.120 352 T HN 0.037 nan 8.240 nan 0.000 0.534 353 A N 2.520 124.992 122.820 -0.581 0.000 2.248 353 A HA 0.029 4.312 4.320 -0.063 0.000 0.210 353 A C 1.863 179.207 177.584 -0.399 0.000 1.174 353 A CA 1.110 52.778 52.037 -0.616 0.000 0.750 353 A CB -0.482 18.433 19.000 -0.141 0.000 0.780 353 A HN 0.680 nan 8.150 nan 0.000 0.478 354 D N -1.447 118.758 120.400 -0.325 0.000 2.339 354 D HA 0.030 4.632 4.640 -0.063 0.000 0.217 354 D C 0.032 176.241 176.300 -0.152 0.000 1.050 354 D CA -0.005 53.909 54.000 -0.143 0.000 0.856 354 D CB -0.163 40.578 40.800 -0.098 0.000 0.922 354 D HN 0.180 nan 8.370 nan 0.000 0.518 355 N N 0.153 118.647 118.700 -0.343 0.000 2.581 355 N HA 0.090 4.793 4.740 -0.063 0.000 0.279 355 N C -1.348 173.964 175.510 -0.330 0.000 1.124 355 N CA -0.477 52.448 53.050 -0.209 0.000 0.833 355 N CB 0.424 38.826 38.487 -0.142 0.000 1.338 355 N HN 0.019 nan 8.380 nan 0.000 0.533 356 W N 2.251 123.533 121.300 -0.031 0.000 3.400 356 W HA 0.483 5.102 4.660 -0.068 0.000 0.347 356 W C 0.938 177.432 176.519 -0.042 0.000 1.218 356 W CA -0.351 56.970 57.345 -0.040 0.000 1.837 356 W CB 0.274 29.704 29.460 -0.050 0.000 1.067 356 W HN 0.441 nan 8.180 nan 0.000 0.701 357 A N 0.149 123.029 122.820 0.102 0.000 2.295 357 A HA 0.659 4.942 4.320 -0.063 0.000 0.318 357 A C -0.598 177.023 177.584 0.062 0.000 1.134 357 A CA -0.534 51.548 52.037 0.075 0.000 0.827 357 A CB 0.929 19.975 19.000 0.076 0.000 1.136 357 A HN -0.094 nan 8.150 nan 0.000 0.493 358 V N 2.471 122.410 119.914 0.043 0.000 2.333 358 V HA 0.448 4.531 4.120 -0.063 0.000 0.274 358 V C 0.516 176.719 176.094 0.182 0.000 1.028 358 V CA 0.104 62.457 62.300 0.088 0.000 0.851 358 V CB 0.771 32.553 31.823 -0.068 0.000 1.000 358 V HN 1.069 nan 8.190 nan 0.000 0.456 359 T N 1.506 116.210 114.554 0.249 0.000 2.918 359 T HA 0.440 4.753 4.350 -0.063 0.000 0.286 359 T C 0.275 175.165 174.700 0.317 0.000 1.026 359 T CA -0.757 61.487 62.100 0.240 0.000 1.031 359 T CB 1.198 70.178 68.868 0.187 0.000 1.046 359 T HN 0.546 nan 8.240 nan 0.000 0.479 360 N N 1.040 119.917 118.700 0.295 0.000 2.705 360 N HA -0.135 4.567 4.740 -0.063 0.000 0.255 360 N C -0.507 175.254 175.510 0.419 0.000 1.008 360 N CA 0.430 53.677 53.050 0.329 0.000 0.742 360 N CB -0.640 38.038 38.487 0.317 0.000 0.906 360 N HN 0.804 nan 8.380 nan 0.000 0.541 361 W N 0.603 122.055 121.300 0.254 0.000 2.210 361 W HA 0.272 4.969 4.660 0.062 0.000 0.330 361 W C -0.146 176.559 176.519 0.310 0.000 1.334 361 W CA -0.228 57.286 57.345 0.282 0.000 1.227 361 W CB 0.309 29.875 29.460 0.177 0.000 1.178 361 W HN 0.373 nan 8.180 nan 0.000 0.560 362 W N 8.270 129.385 121.300 -0.307 0.000 3.022 362 W HA 0.368 5.013 4.660 -0.026 0.000 0.335 362 W C -1.580 174.737 176.519 -0.338 0.000 1.133 362 W CA -0.575 56.683 57.345 -0.144 0.000 1.219 362 W CB 1.079 30.509 29.460 -0.051 0.000 1.409 362 W HN 0.464 nan 8.180 nan 0.000 0.507 363 D N 1.834 121.473 120.400 -1.269 0.000 2.599 363 D HA 0.240 4.842 4.640 -0.063 0.000 0.252 363 D C -0.348 175.062 176.300 -1.483 0.000 1.232 363 D CA -0.689 52.576 54.000 -1.224 0.000 0.819 363 D CB 1.078 41.675 40.800 -0.339 0.000 1.401 363 D HN 0.279 nan 8.370 nan 0.000 0.429 364 N N -0.009 118.127 118.700 -0.940 0.000 2.279 364 N HA 0.050 4.752 4.740 -0.063 0.000 0.226 364 N C 0.439 175.793 175.510 -0.260 0.000 1.126 364 N CA 0.534 53.288 53.050 -0.493 0.000 0.846 364 N CB -0.297 38.066 38.487 -0.206 0.000 1.050 364 N HN 0.947 nan 8.380 nan 0.000 0.502 365 T N -4.440 109.964 114.554 -0.249 0.000 7.013 365 T HA -0.281 4.031 4.350 -0.063 0.000 0.288 365 T C 0.314 174.933 174.700 -0.135 0.000 2.146 365 T CA 1.495 63.522 62.100 -0.123 0.000 3.498 365 T CB -2.354 66.473 68.868 -0.068 0.000 1.517 365 T HN 0.600 nan 8.240 nan 0.000 1.113 366 N N 0.357 118.939 118.700 -0.196 0.000 2.517 366 N HA 0.224 4.926 4.740 -0.063 0.000 0.121 366 N C -0.489 174.837 175.510 -0.306 0.000 1.776 366 N CA -0.091 52.813 53.050 -0.244 0.000 1.255 366 N CB 0.404 38.784 38.487 -0.178 0.000 0.954 366 N HN 0.167 nan 8.380 nan 0.000 0.414 367 N N 1.140 119.682 118.700 -0.263 0.000 2.321 367 N HA 0.205 4.907 4.740 -0.063 0.000 0.242 367 N C -1.170 174.201 175.510 -0.232 0.000 1.141 367 N CA 0.269 53.137 53.050 -0.304 0.000 0.864 367 N CB 1.055 39.352 38.487 -0.316 0.000 1.100 367 N HN 0.386 nan 8.380 nan 0.000 0.510 368 Q N 0.871 120.564 119.800 -0.177 0.000 2.321 368 Q HA 0.597 4.899 4.340 -0.063 0.000 0.270 368 Q C -0.497 175.441 176.000 -0.103 0.000 1.032 368 Q CA -0.557 55.215 55.803 -0.052 0.000 0.784 368 Q CB 2.566 31.377 28.738 0.121 0.000 1.264 368 Q HN 0.289 nan 8.270 nan 0.000 0.448 369 I N -1.983 118.564 120.570 -0.037 0.000 2.994 369 I HA 0.891 5.023 4.170 -0.063 0.000 0.306 369 I C -1.014 175.084 176.117 -0.031 0.000 1.195 369 I CA -0.858 60.344 61.300 -0.164 0.000 1.001 369 I CB 2.631 40.422 38.000 -0.348 0.000 1.244 369 I HN 0.457 nan 8.210 nan 0.000 0.437 370 S N 2.887 118.512 115.700 -0.125 0.000 2.535 370 S HA 0.864 5.296 4.470 -0.063 0.000 0.272 370 S C -1.352 173.174 174.600 -0.124 0.000 1.149 370 S CA -0.526 57.621 58.200 -0.089 0.000 0.888 370 S CB 1.437 64.697 63.200 0.101 0.000 1.110 370 S HN 0.939 nan 8.310 nan 0.000 0.463 371 F N 0.664 120.391 119.950 -0.371 0.000 2.741 371 F HA 0.894 5.392 4.527 -0.049 0.000 0.311 371 F C -0.220 175.187 175.800 -0.655 0.000 1.149 371 F CA -0.470 57.350 58.000 -0.299 0.000 0.930 371 F CB 0.624 39.654 39.000 0.051 0.000 1.312 371 F HN 0.763 nan 8.300 nan 0.000 0.450 372 G N 0.325 109.068 108.800 -0.095 0.000 2.788 372 G HA2 0.637 4.559 3.960 -0.063 0.000 0.293 372 G HA3 0.637 4.559 3.960 -0.063 0.000 0.293 372 G C -1.230 173.810 174.900 0.232 0.000 1.305 372 G CA -1.234 43.822 45.100 -0.073 0.000 1.005 372 G HN 0.594 nan 8.290 nan 0.000 0.496 373 R N 0.282 120.871 120.500 0.147 0.000 3.026 373 R HA 0.398 4.701 4.340 -0.063 0.000 0.317 373 R C 0.910 177.223 176.300 0.022 0.000 1.278 373 R CA 0.064 56.204 56.100 0.067 0.000 1.407 373 R CB 0.081 30.340 30.300 -0.068 0.000 1.368 373 R HN 1.284 nan 8.270 nan 0.000 0.612 374 G N 1.067 109.915 108.800 0.079 0.000 2.547 374 G HA2 -0.400 3.523 3.960 -0.063 0.000 0.271 374 G HA3 -0.400 3.523 3.960 -0.063 0.000 0.271 374 G C 0.644 175.575 174.900 0.051 0.000 1.209 374 G CA 0.396 45.532 45.100 0.060 0.000 0.959 374 G HN 0.409 nan 8.290 nan 0.000 0.563 375 S N -0.659 115.054 115.700 0.022 0.000 2.603 375 S HA 0.296 4.728 4.470 -0.063 0.000 0.220 375 S C 2.019 176.616 174.600 -0.005 0.000 0.967 375 S CA 1.405 59.615 58.200 0.016 0.000 0.920 375 S CB 0.363 63.575 63.200 0.018 0.000 0.773 375 S HN 0.912 nan 8.310 nan 0.000 0.529 376 S N 0.870 116.543 115.700 -0.045 0.000 2.446 376 S HA 0.473 4.905 4.470 -0.063 0.000 0.225 376 S C 0.998 175.528 174.600 -0.117 0.000 1.016 376 S CA 0.475 58.615 58.200 -0.099 0.000 0.943 376 S CB 0.119 63.203 63.200 -0.193 0.000 0.786 376 S HN 0.879 nan 8.310 nan 0.000 0.508 377 G N -0.965 107.785 108.800 -0.084 0.000 2.523 377 G HA2 0.561 4.483 3.960 -0.063 0.000 0.291 377 G HA3 0.561 4.483 3.960 -0.063 0.000 0.291 377 G C -2.065 172.949 174.900 0.190 0.000 1.450 377 G CA -0.725 44.373 45.100 -0.003 0.000 0.790 377 G HN 0.210 nan 8.290 nan 0.000 0.496 378 H N -1.099 118.076 119.070 0.175 0.000 3.046 378 H HA 0.710 5.229 4.556 -0.062 0.000 0.363 378 H C -0.237 175.014 175.328 -0.128 0.000 1.203 378 H CA -0.572 55.480 56.048 0.007 0.000 1.169 378 H CB 2.023 31.728 29.762 -0.095 0.000 1.851 378 H HN 0.937 nan 8.280 nan 0.000 0.546 379 M N 2.266 121.573 119.600 -0.489 0.000 2.716 379 M HA 0.943 5.386 4.480 -0.063 0.000 0.278 379 M C -1.785 174.282 176.300 -0.389 0.000 1.281 379 M CA -0.658 54.340 55.300 -0.502 0.000 0.814 379 M CB 1.921 34.007 32.600 -0.856 0.000 1.719 379 M HN 0.589 nan 8.290 nan 0.000 0.457 380 A N 1.053 123.717 122.820 -0.259 0.000 2.577 380 A HA 0.861 5.143 4.320 -0.063 0.000 0.297 380 A C -1.748 175.789 177.584 -0.078 0.000 1.060 380 A CA -0.596 51.357 52.037 -0.141 0.000 0.697 380 A CB 1.240 20.195 19.000 -0.075 0.000 1.281 380 A HN 0.933 nan 8.150 nan 0.000 0.402 381 I N 1.788 122.338 120.570 -0.034 0.000 2.498 381 I HA 0.364 4.496 4.170 -0.063 0.000 0.290 381 I C -0.668 175.435 176.117 -0.024 0.000 1.032 381 I CA -0.729 60.569 61.300 -0.005 0.000 1.073 381 I CB 2.393 40.413 38.000 0.034 0.000 1.251 381 I HN 0.650 nan 8.210 nan 0.000 0.426 382 N N 5.711 124.397 118.700 -0.024 0.000 2.518 382 N HA 0.234 4.937 4.740 -0.063 0.000 0.254 382 N C -0.371 175.063 175.510 -0.125 0.000 0.979 382 N CA -0.350 52.680 53.050 -0.033 0.000 0.930 382 N CB 1.132 39.635 38.487 0.026 0.000 1.152 382 N HN 0.522 nan 8.380 nan 0.000 0.505 383 K N 1.785 122.041 120.400 -0.241 0.000 2.514 383 K HA 0.191 4.473 4.320 -0.063 0.000 0.207 383 K C -0.320 176.133 176.600 -0.244 0.000 1.035 383 K CA -0.206 55.780 56.287 -0.501 0.000 1.113 383 K CB 0.341 32.446 32.500 -0.658 0.000 0.846 383 K HN 0.526 nan 8.250 nan 0.000 0.491 384 E N 0.370 120.546 120.200 -0.041 0.000 2.330 384 E HA 0.069 4.381 4.350 -0.063 0.000 0.256 384 E C -0.026 176.691 176.600 0.196 0.000 1.146 384 E CA -0.254 56.184 56.400 0.063 0.000 0.945 384 E CB 0.751 30.470 29.700 0.032 0.000 1.182 384 E HN 0.124 nan 8.360 nan 0.000 0.480 385 D N 0.009 120.503 120.400 0.155 0.000 2.339 385 D HA 0.027 4.629 4.640 -0.063 0.000 0.217 385 D C 0.173 176.528 176.300 0.091 0.000 1.050 385 D CA 0.333 54.417 54.000 0.139 0.000 0.856 385 D CB 0.423 41.276 40.800 0.087 0.000 0.922 385 D HN 0.210 nan 8.370 nan 0.000 0.518 386 S N -0.687 115.062 115.700 0.081 0.000 2.566 386 S HA 0.426 4.859 4.470 -0.063 0.000 0.298 386 S C 0.036 174.673 174.600 0.063 0.000 1.083 386 S CA -0.726 57.510 58.200 0.060 0.000 0.978 386 S CB 2.112 65.340 63.200 0.045 0.000 1.073 386 S HN -0.181 nan 8.310 nan 0.000 0.491 387 T N 2.704 117.288 114.554 0.049 0.000 2.934 387 T HA 0.177 4.490 4.350 -0.063 0.000 0.306 387 T C -0.088 174.634 174.700 0.037 0.000 1.042 387 T CA -0.055 62.070 62.100 0.042 0.000 1.145 387 T CB -0.125 68.760 68.868 0.028 0.000 0.982 387 T HN 0.581 nan 8.240 nan 0.000 0.544 388 L N 4.921 126.164 121.223 0.032 0.000 2.278 388 L HA 0.408 4.710 4.340 -0.063 0.000 0.287 388 L C 1.065 177.921 176.870 -0.024 0.000 1.072 388 L CA 0.306 55.160 54.840 0.022 0.000 0.819 388 L CB 0.491 42.568 42.059 0.030 0.000 1.176 388 L HN 0.822 nan 8.230 nan 0.000 0.435 389 T N 1.637 116.169 114.554 -0.036 0.000 3.200 389 T HA 0.579 4.892 4.350 -0.063 0.000 0.284 389 T C 0.565 175.197 174.700 -0.112 0.000 1.009 389 T CA 0.136 62.198 62.100 -0.063 0.000 0.907 389 T CB -0.009 68.840 68.868 -0.033 0.000 1.120 389 T HN 0.698 nan 8.240 nan 0.000 0.534 390 A N 1.463 124.172 122.820 -0.185 0.000 2.425 390 A HA 0.545 4.827 4.320 -0.063 0.000 0.242 390 A C 0.474 177.846 177.584 -0.353 0.000 1.077 390 A CA -0.137 51.718 52.037 -0.302 0.000 0.781 390 A CB -0.023 18.622 19.000 -0.593 0.000 1.020 390 A HN 0.384 nan 8.150 nan 0.000 0.494 391 T N 1.567 115.934 114.554 -0.312 0.000 2.744 391 T HA 0.493 4.805 4.350 -0.063 0.000 0.291 391 T C 0.042 174.525 174.700 -0.361 0.000 0.957 391 T CA -0.109 61.832 62.100 -0.265 0.000 1.002 391 T CB 0.480 69.252 68.868 -0.160 0.000 0.919 391 T HN 1.092 nan 8.240 nan 0.000 0.468 392 V N 2.039 121.740 119.914 -0.355 0.000 2.815 392 V HA 0.745 4.828 4.120 -0.063 0.000 0.314 392 V C -0.507 175.451 176.094 -0.227 0.000 1.064 392 V CA -1.250 60.847 62.300 -0.338 0.000 0.952 392 V CB 1.886 33.501 31.823 -0.347 0.000 1.020 392 V HN 0.635 nan 8.190 nan 0.000 0.439 393 Q N 2.520 122.243 119.800 -0.129 0.000 2.267 393 Q HA 0.660 4.962 4.340 -0.063 0.000 0.255 393 Q C -0.060 175.852 176.000 -0.148 0.000 0.923 393 Q CA 0.414 56.157 55.803 -0.100 0.000 0.925 393 Q CB 1.355 30.091 28.738 -0.004 0.000 1.195 393 Q HN 1.278 nan 8.270 nan 0.000 0.417 394 T N -0.483 113.939 114.554 -0.219 0.000 2.907 394 T HA 0.454 4.766 4.350 -0.063 0.000 0.290 394 T C -0.320 174.343 174.700 -0.063 0.000 1.066 394 T CA -0.767 61.184 62.100 -0.249 0.000 1.012 394 T CB 1.140 69.689 68.868 -0.532 0.000 1.184 394 T HN 0.500 nan 8.240 nan 0.000 0.522 395 D N 0.712 121.118 120.400 0.010 0.000 2.424 395 D HA 0.256 4.858 4.640 -0.063 0.000 0.220 395 D C 0.261 176.566 176.300 0.008 0.000 1.150 395 D CA 0.037 54.051 54.000 0.024 0.000 0.831 395 D CB 0.233 41.068 40.800 0.058 0.000 0.981 395 D HN 0.531 nan 8.370 nan 0.000 0.500 396 M N 0.670 120.253 119.600 -0.029 0.000 2.288 396 M HA 0.403 4.845 4.480 -0.063 0.000 0.334 396 M C 0.525 176.844 176.300 0.031 0.000 1.150 396 M CA -0.608 54.681 55.300 -0.019 0.000 1.118 396 M CB 1.454 33.976 32.600 -0.130 0.000 1.501 396 M HN -0.154 nan 8.290 nan 0.000 0.462 397 A N 2.032 124.914 122.820 0.104 0.000 2.477 397 A HA 0.303 4.585 4.320 -0.063 0.000 0.246 397 A C 0.493 178.176 177.584 0.164 0.000 1.078 397 A CA -0.412 51.693 52.037 0.113 0.000 0.770 397 A CB -0.125 18.940 19.000 0.108 0.000 1.011 397 A HN 0.894 nan 8.150 nan 0.000 0.494 398 S N 1.783 117.537 115.700 0.090 0.000 2.573 398 S HA 0.585 5.017 4.470 -0.063 0.000 0.277 398 S C 0.608 175.261 174.600 0.088 0.000 1.346 398 S CA 0.208 58.460 58.200 0.088 0.000 1.034 398 S CB 0.687 63.907 63.200 0.033 0.000 0.879 398 S HN 2.517 nan 8.310 nan 0.000 0.528 399 G N 1.284 110.140 108.800 0.094 0.000 2.339 399 G HA2 0.268 4.190 3.960 -0.063 0.000 0.275 399 G HA3 0.268 4.190 3.960 -0.063 0.000 0.275 399 G C -2.095 172.807 174.900 0.004 0.000 1.323 399 G CA -1.009 44.077 45.100 -0.023 0.000 0.927 399 G HN 0.799 nan 8.290 nan 0.000 0.486 400 Q N -0.426 119.273 119.800 -0.168 0.000 2.333 400 Q HA 0.676 4.978 4.340 -0.063 0.000 0.267 400 Q C -1.597 174.255 176.000 -0.246 0.000 1.012 400 Q CA -0.511 55.245 55.803 -0.079 0.000 0.824 400 Q CB 2.399 31.096 28.738 -0.068 0.000 1.290 400 Q HN 0.525 nan 8.270 nan 0.000 0.449 401 Y N -0.440 119.825 120.300 -0.058 0.000 2.536 401 Y HA 0.441 4.955 4.550 -0.060 0.000 0.347 401 Y C -0.322 175.530 175.900 -0.080 0.000 1.000 401 Y CA -1.094 56.960 58.100 -0.077 0.000 1.051 401 Y CB 1.492 39.904 38.460 -0.081 0.000 1.259 401 Y HN 0.546 nan 8.280 nan 0.000 0.468 402 c N 2.112 120.744 118.600 0.054 0.000 2.435 402 c HA 0.167 4.700 4.570 -0.063 0.000 0.375 402 c C 0.547 174.630 174.090 -0.011 0.000 1.281 402 c CA -0.911 55.417 56.329 -0.001 0.000 1.963 402 c CB -0.407 42.083 42.510 -0.034 0.000 2.490 402 c HN 0.705 nan 8.230 nan 0.000 0.557 403 N N 2.070 120.756 118.700 -0.024 0.000 2.402 403 N HA 0.041 4.743 4.740 -0.063 0.000 0.259 403 N C 0.961 176.432 175.510 -0.064 0.000 1.167 403 N CA -0.248 52.773 53.050 -0.048 0.000 0.949 403 N CB 0.873 39.324 38.487 -0.060 0.000 1.212 403 N HN 0.624 nan 8.380 nan 0.000 0.493 404 V N 2.178 122.064 119.914 -0.047 0.000 3.241 404 V HA -0.084 3.998 4.120 -0.063 0.000 0.269 404 V C 1.534 177.595 176.094 -0.055 0.000 1.151 404 V CA 0.922 63.209 62.300 -0.021 0.000 1.158 404 V CB -0.601 31.256 31.823 0.058 0.000 0.764 404 V HN 0.399 nan 8.190 nan 0.000 0.508 405 L N 0.081 121.217 121.223 -0.145 0.000 2.313 405 L HA 0.195 4.497 4.340 -0.063 0.000 0.214 405 L C 2.303 178.909 176.870 -0.440 0.000 1.119 405 L CA 1.416 56.067 54.840 -0.315 0.000 0.809 405 L CB -0.685 41.118 42.059 -0.427 0.000 0.933 405 L HN 0.397 nan 8.230 nan 0.000 0.449 406 K N -1.675 118.565 120.400 -0.267 0.000 2.402 406 K HA 0.494 4.776 4.320 -0.063 0.000 0.204 406 K C 0.584 177.129 176.600 -0.090 0.000 1.056 406 K CA 0.334 56.502 56.287 -0.199 0.000 1.069 406 K CB 1.395 33.799 32.500 -0.159 0.000 0.888 406 K HN 0.236 nan 8.250 nan 0.000 0.546 407 G N 1.331 110.094 108.800 -0.062 0.000 2.340 407 G HA2 0.227 4.149 3.960 -0.063 0.000 0.299 407 G HA3 0.227 4.149 3.960 -0.063 0.000 0.299 407 G C -1.961 172.933 174.900 -0.011 0.000 1.291 407 G CA -0.781 44.304 45.100 -0.025 0.000 0.841 407 G HN 0.101 nan 8.290 nan 0.000 0.500 408 E N -1.319 118.881 120.200 -0.001 0.000 2.446 408 E HA 0.654 4.966 4.350 -0.063 0.000 0.276 408 E C -1.496 175.101 176.600 -0.005 0.000 0.969 408 E CA -1.043 55.359 56.400 0.004 0.000 0.800 408 E CB 2.389 32.104 29.700 0.025 0.000 1.341 408 E HN 0.545 nan 8.360 nan 0.000 0.460 409 L N 2.070 123.288 121.223 -0.008 0.000 2.380 409 L HA 0.237 4.539 4.340 -0.063 0.000 0.273 409 L C 0.016 176.883 176.870 -0.006 0.000 1.138 409 L CA 0.263 55.093 54.840 -0.016 0.000 0.832 409 L CB 1.137 43.181 42.059 -0.024 0.000 1.124 409 L HN 0.749 nan 8.230 nan 0.000 0.454 410 S N 3.518 119.211 115.700 -0.010 0.000 2.608 410 S HA 0.415 4.847 4.470 -0.063 0.000 0.261 410 S C 1.318 175.915 174.600 -0.005 0.000 1.314 410 S CA -0.197 58.000 58.200 -0.005 0.000 0.992 410 S CB 0.828 64.023 63.200 -0.008 0.000 0.935 410 S HN 0.898 nan 8.310 nan 0.000 0.564 411 A N 1.293 124.113 122.820 -0.001 0.000 1.908 411 A HA -0.153 4.129 4.320 -0.063 0.000 0.218 411 A C 1.704 179.284 177.584 -0.007 0.000 1.181 411 A CA 1.825 53.861 52.037 -0.002 0.000 0.627 411 A CB -1.222 17.779 19.000 0.001 0.000 0.818 411 A HN 0.980 nan 8.150 nan 0.000 0.445 412 D N -1.474 118.921 120.400 -0.010 0.000 2.349 412 D HA 0.316 4.919 4.640 -0.063 0.000 0.224 412 D C 0.797 177.084 176.300 -0.021 0.000 1.029 412 D CA 0.811 54.803 54.000 -0.014 0.000 0.879 412 D CB -0.524 40.268 40.800 -0.013 0.000 0.906 412 D HN 1.072 nan 8.370 nan 0.000 0.528 413 A N -0.059 122.747 122.820 -0.023 0.000 2.826 413 A HA -0.317 3.965 4.320 -0.063 0.000 0.274 413 A C 1.215 178.774 177.584 -0.043 0.000 1.443 413 A CA 1.512 53.528 52.037 -0.035 0.000 0.833 413 A CB -2.568 16.407 19.000 -0.040 0.000 1.023 413 A HN 0.417 nan 8.150 nan 0.000 0.600 414 K N -0.279 120.101 120.400 -0.034 0.000 2.358 414 K HA 0.264 4.546 4.320 -0.063 0.000 0.197 414 K C 0.495 177.075 176.600 -0.033 0.000 1.025 414 K CA 0.801 57.067 56.287 -0.035 0.000 1.104 414 K CB 0.418 32.902 32.500 -0.027 0.000 0.855 414 K HN 1.078 nan 8.250 nan 0.000 0.531 415 S N -1.355 114.326 115.700 -0.031 0.000 2.587 415 S HA 0.496 4.929 4.470 -0.063 0.000 0.269 415 S C -0.850 173.735 174.600 -0.025 0.000 1.154 415 S CA -1.164 57.020 58.200 -0.027 0.000 0.824 415 S CB 1.294 64.483 63.200 -0.019 0.000 1.118 415 S HN 0.040 nan 8.310 nan 0.000 0.462 416 c N 1.369 119.956 118.600 -0.023 0.000 2.595 416 c HA 0.838 5.370 4.570 -0.063 0.000 0.338 416 c C 1.947 176.029 174.090 -0.013 0.000 1.219 416 c CA 0.031 56.348 56.329 -0.020 0.000 1.811 416 c CB 1.659 44.155 42.510 -0.023 0.000 2.313 416 c HN 1.123 nan 8.230 nan 0.000 0.499 417 S N -0.070 115.624 115.700 -0.010 0.000 2.517 417 S HA 0.307 4.739 4.470 -0.063 0.000 0.214 417 S C 0.607 175.201 174.600 -0.011 0.000 0.991 417 S CA 0.384 58.581 58.200 -0.006 0.000 0.906 417 S CB 0.046 63.248 63.200 0.003 0.000 0.789 417 S HN 1.079 nan 8.310 nan 0.000 0.513 418 G N 1.351 110.140 108.800 -0.018 0.000 3.175 418 G HA2 0.559 4.481 3.960 -0.063 0.000 0.255 418 G HA3 0.559 4.481 3.960 -0.063 0.000 0.255 418 G C -0.921 173.966 174.900 -0.022 0.000 1.352 418 G CA -0.986 44.099 45.100 -0.024 0.000 1.037 418 G HN 0.491 nan 8.290 nan 0.000 0.556 419 E N -1.058 119.127 120.200 -0.025 0.000 2.418 419 E HA 0.299 4.612 4.350 -0.063 0.000 0.261 419 E C -0.707 175.884 176.600 -0.016 0.000 1.070 419 E CA -0.450 55.940 56.400 -0.018 0.000 0.931 419 E CB 1.107 30.797 29.700 -0.017 0.000 0.954 419 E HN 0.081 nan 8.360 nan 0.000 0.439 420 V N 3.286 123.195 119.914 -0.009 0.000 2.472 420 V HA 0.264 4.346 4.120 -0.063 0.000 0.290 420 V C 0.006 176.106 176.094 0.009 0.000 1.037 420 V CA -0.830 61.471 62.300 0.001 0.000 0.908 420 V CB 1.275 33.095 31.823 -0.004 0.000 0.985 420 V HN 0.602 nan 8.190 nan 0.000 0.454 421 I N 3.125 123.715 120.570 0.034 0.000 2.441 421 I HA 0.429 4.562 4.170 -0.063 0.000 0.295 421 I C 0.228 176.391 176.117 0.076 0.000 0.994 421 I CA -0.153 61.164 61.300 0.027 0.000 1.144 421 I CB 1.864 39.864 38.000 0.001 0.000 1.314 421 I HN 0.528 nan 8.210 nan 0.000 0.445 422 T N 5.357 119.933 114.554 0.036 0.000 2.794 422 T HA 0.477 4.790 4.350 -0.063 0.000 0.280 422 T C -0.051 174.665 174.700 0.027 0.000 0.987 422 T CA -0.406 61.727 62.100 0.055 0.000 0.993 422 T CB 1.866 70.744 68.868 0.015 0.000 0.939 422 T HN 0.231 nan 8.240 nan 0.000 0.449 423 V N 5.127 125.090 119.914 0.081 0.000 2.350 423 V HA 0.255 4.337 4.120 -0.063 0.000 0.276 423 V C 0.526 176.632 176.094 0.019 0.000 1.028 423 V CA -0.953 61.356 62.300 0.016 0.000 0.860 423 V CB 0.605 32.454 31.823 0.043 0.000 0.990 423 V HN 0.845 nan 8.190 nan 0.000 0.453 424 N N 2.368 121.056 118.700 -0.020 0.000 2.326 424 N HA 0.029 4.731 4.740 -0.063 0.000 0.239 424 N C 1.487 176.991 175.510 -0.010 0.000 1.301 424 N CA 0.387 53.427 53.050 -0.017 0.000 0.909 424 N CB 0.364 38.832 38.487 -0.032 0.000 1.156 424 N HN 0.767 nan 8.380 nan 0.000 0.462 425 S N -0.365 115.330 115.700 -0.009 0.000 2.442 425 S HA -0.181 4.252 4.470 -0.063 0.000 0.236 425 S C 0.835 175.430 174.600 -0.008 0.000 1.007 425 S CA 1.310 59.507 58.200 -0.005 0.000 0.965 425 S CB -0.348 62.849 63.200 -0.006 0.000 0.773 425 S HN 0.764 nan 8.310 nan 0.000 0.504 426 D N -0.083 120.307 120.400 -0.016 0.000 2.342 426 D HA 0.308 4.910 4.640 -0.063 0.000 0.221 426 D C 1.345 177.629 176.300 -0.027 0.000 1.101 426 D CA 0.383 54.373 54.000 -0.018 0.000 0.837 426 D CB -0.527 40.261 40.800 -0.019 0.000 0.938 426 D HN 0.514 nan 8.370 nan 0.000 0.508 427 G N 0.326 109.106 108.800 -0.034 0.000 2.179 427 G HA2 -0.293 3.629 3.960 -0.063 0.000 0.260 427 G HA3 -0.293 3.629 3.960 -0.063 0.000 0.260 427 G C 0.554 175.390 174.900 -0.106 0.000 0.977 427 G CA 0.656 45.721 45.100 -0.057 0.000 0.641 427 G HN 0.790 nan 8.290 nan 0.000 0.533 428 T N -0.936 113.559 114.554 -0.098 0.000 2.849 428 T HA 0.726 5.038 4.350 -0.063 0.000 0.284 428 T C 0.213 174.824 174.700 -0.149 0.000 1.004 428 T CA -0.487 61.532 62.100 -0.135 0.000 1.021 428 T CB 2.175 70.980 68.868 -0.106 0.000 1.013 428 T HN 0.579 nan 8.240 nan 0.000 0.527 429 I N 1.826 122.283 120.570 -0.188 0.000 2.498 429 I HA 0.305 4.438 4.170 -0.063 0.000 0.290 429 I C -0.445 175.574 176.117 -0.163 0.000 1.032 429 I CA -1.122 60.077 61.300 -0.169 0.000 1.073 429 I CB 1.975 39.851 38.000 -0.206 0.000 1.251 429 I HN 0.616 nan 8.210 nan 0.000 0.426 430 N N 7.628 126.254 118.700 -0.122 0.000 2.558 430 N HA 0.361 5.063 4.740 -0.063 0.000 0.233 430 N C -0.391 175.052 175.510 -0.112 0.000 1.038 430 N CA -0.306 52.674 53.050 -0.117 0.000 0.934 430 N CB 1.049 39.487 38.487 -0.082 0.000 1.175 430 N HN 0.431 nan 8.380 nan 0.000 0.512 431 L N 1.631 122.767 121.223 -0.144 0.000 2.483 431 L HA 0.072 4.374 4.340 -0.063 0.000 0.275 431 L C 0.993 177.815 176.870 -0.080 0.000 1.220 431 L CA 0.237 55.004 54.840 -0.121 0.000 0.833 431 L CB 0.176 42.138 42.059 -0.162 0.000 1.102 431 L HN 0.442 nan 8.230 nan 0.000 0.490 432 N N 2.416 121.084 118.700 -0.054 0.000 2.732 432 N HA 0.322 5.024 4.740 -0.063 0.000 0.230 432 N C -1.340 174.163 175.510 -0.012 0.000 1.487 432 N CA -0.180 52.852 53.050 -0.030 0.000 0.765 432 N CB 0.309 38.780 38.487 -0.026 0.000 1.384 432 N HN 0.431 nan 8.380 nan 0.000 0.530 433 I N 0.724 121.291 120.570 -0.005 0.000 2.362 433 I HA 0.481 4.613 4.170 -0.063 0.000 0.289 433 I C 1.371 177.512 176.117 0.041 0.000 0.994 433 I CA -1.025 60.287 61.300 0.019 0.000 1.158 433 I CB 1.740 39.749 38.000 0.015 0.000 1.315 433 I HN 0.232 nan 8.210 nan 0.000 0.451 434 G N 4.084 112.918 108.800 0.058 0.000 2.684 434 G HA2 0.432 4.354 3.960 -0.063 0.000 0.255 434 G HA3 0.432 4.354 3.960 -0.063 0.000 0.255 434 G C 0.171 175.137 174.900 0.110 0.000 1.219 434 G CA -0.430 44.714 45.100 0.073 0.000 0.901 434 G HN 0.802 nan 8.290 nan 0.000 0.548 435 A N -0.672 122.228 122.820 0.134 0.000 2.540 435 A HA 0.370 4.652 4.320 -0.063 0.000 0.239 435 A C -0.005 177.794 177.584 0.357 0.000 1.061 435 A CA 0.270 52.447 52.037 0.234 0.000 0.758 435 A CB -0.599 18.532 19.000 0.218 0.000 0.991 435 A HN 1.194 nan 8.150 nan 0.000 0.502 436 W N 0.461 121.769 121.300 0.014 0.000 6.111 436 W HA -0.124 4.504 4.660 -0.054 0.000 0.409 436 W C 0.027 176.557 176.519 0.019 0.000 1.586 436 W CA 1.297 58.652 57.345 0.016 0.000 1.027 436 W CB -1.353 28.109 29.460 0.003 0.000 2.784 436 W HN 0.925 nan 8.180 nan 0.000 1.485 437 D N -1.075 119.421 120.400 0.160 0.000 2.652 437 D HA 0.883 5.486 4.640 -0.063 0.000 0.285 437 D C -0.474 175.915 176.300 0.149 0.000 1.173 437 D CA -0.012 54.092 54.000 0.174 0.000 0.981 437 D CB 1.881 42.783 40.800 0.171 0.000 1.440 437 D HN 0.060 nan 8.370 nan 0.000 0.485 438 A N -0.169 122.777 122.820 0.209 0.000 2.564 438 A HA 0.762 5.045 4.320 -0.063 0.000 0.291 438 A C -1.627 175.988 177.584 0.053 0.000 1.102 438 A CA -0.536 51.572 52.037 0.118 0.000 0.660 438 A CB 1.375 20.460 19.000 0.141 0.000 1.283 438 A HN 0.572 nan 8.150 nan 0.000 0.430 439 M N -0.752 118.828 119.600 -0.034 0.000 2.520 439 M HA 0.932 5.375 4.480 -0.063 0.000 0.283 439 M C -0.845 175.364 176.300 -0.153 0.000 1.237 439 M CA -0.351 54.901 55.300 -0.081 0.000 0.885 439 M CB 1.854 34.416 32.600 -0.064 0.000 1.727 439 M HN 2.177 nan 8.290 nan 0.000 0.468 440 A N 3.321 126.052 122.820 -0.149 0.000 2.459 440 A HA 0.884 5.167 4.320 -0.063 0.000 0.296 440 A C -1.222 176.360 177.584 -0.004 0.000 1.039 440 A CA -0.659 51.262 52.037 -0.193 0.000 0.698 440 A CB 1.073 19.849 19.000 -0.374 0.000 1.261 440 A HN 1.600 nan 8.150 nan 0.000 0.405 441 I N -0.035 120.591 120.570 0.092 0.000 2.828 441 I HA 0.945 5.077 4.170 -0.063 0.000 0.302 441 I C -0.748 175.454 176.117 0.143 0.000 1.101 441 I CA -0.918 60.401 61.300 0.031 0.000 1.031 441 I CB 2.445 40.347 38.000 -0.162 0.000 1.231 441 I HN 0.929 nan 8.210 nan 0.000 0.427 442 H N 2.013 121.135 119.070 0.086 0.000 2.985 442 H HA 0.441 4.959 4.556 -0.064 0.000 0.360 442 H C -0.170 175.223 175.328 0.107 0.000 1.221 442 H CA -1.006 55.034 56.048 -0.014 0.000 1.121 442 H CB 1.292 30.955 29.762 -0.165 0.000 1.854 442 H HN 0.677 nan 8.280 nan 0.000 0.551 443 K N 0.742 121.301 120.400 0.265 0.000 2.360 443 K HA -0.121 4.161 4.320 -0.063 0.000 0.201 443 K C -0.170 176.564 176.600 0.223 0.000 1.046 443 K CA 1.885 58.327 56.287 0.258 0.000 0.940 443 K CB -0.319 32.260 32.500 0.130 0.000 0.748 443 K HN 0.618 nan 8.250 nan 0.000 0.465 444 N N 0.266 119.195 118.700 0.383 0.000 2.268 444 N HA 0.132 4.834 4.740 -0.063 0.000 0.204 444 N C -0.327 175.276 175.510 0.155 0.000 1.124 444 N CA 0.007 53.206 53.050 0.248 0.000 0.838 444 N CB 1.054 39.659 38.487 0.196 0.000 0.994 444 N HN 0.281 nan 8.380 nan 0.000 0.489 445 A N 0.848 123.638 122.820 -0.050 0.000 2.959 445 A HA 0.179 4.462 4.320 -0.063 0.000 0.280 445 A C -0.208 177.315 177.584 -0.102 0.000 0.953 445 A CA -0.408 51.540 52.037 -0.148 0.000 1.047 445 A CB 0.099 18.864 19.000 -0.391 0.000 1.147 445 A HN 0.050 nan 8.150 nan 0.000 0.489 446 K N 1.063 121.376 120.400 -0.146 0.000 2.185 446 K HA 0.637 4.920 4.320 -0.063 0.000 0.269 446 K C -0.634 175.805 176.600 -0.269 0.000 0.987 446 K CA -0.567 55.481 56.287 -0.397 0.000 0.865 446 K CB 0.784 32.988 32.500 -0.492 0.000 1.090 446 K HN 0.479 nan 8.250 nan 0.000 0.450 447 L N 3.196 124.254 121.223 -0.276 0.000 2.461 447 L HA 0.087 4.389 4.340 -0.063 0.000 0.272 447 L C 0.720 177.496 176.870 -0.156 0.000 1.197 447 L CA -0.227 54.512 54.840 -0.168 0.000 0.836 447 L CB 0.394 42.372 42.059 -0.134 0.000 1.105 447 L HN 0.730 nan 8.230 nan 0.000 0.477 448 N N 0.000 118.638 118.700 -0.103 0.000 1.763 448 N HA 0.000 4.702 4.740 -0.063 0.000 0.220 448 N CA 0.000 52.999 53.050 -0.084 0.000 0.885 448 N CB 0.000 38.449 38.487 -0.063 0.000 1.341 448 N HN 0.000 nan 8.380 nan 0.000 0.667