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 3i3o_1_B DATA FIRST_RESID 6 DATA SEQUENCE NFVTMPAQHQ NKQPGIESLM NPLPQFEDPN YKGSEKLKGK NVLITGGDSG DATA SEQUENCE IGRAVSIAFA KEGANIAIAY LDEEGDANET KQYVEKEGVK CVLLPGDLSD DATA SEQUENCE EQHCKDIVQE TVRQLGSLNI LVNNVAQQYP QQGLEYITAE QLEKTFRINI DATA SEQUENCE FSYFHVTKAA LSHLKQGDVI INTASIVAYE GNETLIDYSA TKGAIVAFTR DATA SEQUENCE SLSQSLVQKG IRVNGVAPGP IWTPLIPSSF DEKKVSQFGS NVPMQRPGQP DATA SEQUENCE YELAPAYVYL ASSDSSYVTG QMIHVNGGVI VNG 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 6 N HA 0.000 nan 4.740 nan 0.000 0.220 6 N C 0.000 175.515 175.510 0.008 0.000 1.280 6 N CA 0.000 52.967 53.050 -0.139 0.000 0.885 6 N CB 0.000 38.422 38.487 -0.108 0.000 1.341 7 F N -1.884 118.042 119.950 -0.040 0.000 2.741 7 F HA 0.593 5.120 4.527 -0.000 0.000 0.311 7 F C -0.861 174.916 175.800 -0.039 0.000 1.149 7 F CA -1.084 56.894 58.000 -0.036 0.000 0.930 7 F CB 0.497 39.475 39.000 -0.037 0.000 1.312 7 F HN 0.030 nan 8.300 nan 0.000 0.450 8 V N 1.575 121.621 119.914 0.220 0.000 2.572 8 V HA 0.287 4.407 4.120 -0.000 0.000 0.291 8 V C 0.820 177.007 176.094 0.154 0.000 1.039 8 V CA 0.895 63.258 62.300 0.105 0.000 1.055 8 V CB 0.758 32.620 31.823 0.064 0.000 0.969 8 V HN 1.115 nan 8.190 nan 0.000 0.482 9 T N 0.984 115.553 114.554 0.025 0.000 2.954 9 T HA 0.394 4.744 4.350 -0.000 0.000 0.252 9 T C 0.383 175.006 174.700 -0.129 0.000 0.983 9 T CA -0.142 61.954 62.100 -0.007 0.000 0.941 9 T CB 0.531 69.367 68.868 -0.054 0.000 1.141 9 T HN 0.319 nan 8.240 nan 0.000 0.500 10 M N 1.071 120.571 119.600 -0.167 0.000 2.618 10 M HA 0.559 5.039 4.480 -0.000 0.000 0.281 10 M C -3.115 173.111 176.300 -0.123 0.000 1.267 10 M CA -2.283 52.849 55.300 -0.280 0.000 0.845 10 M CB 1.737 33.962 32.600 -0.625 0.000 1.732 10 M HN -0.217 nan 8.290 nan 0.000 0.461 11 P HA 0.282 nan 4.420 nan 0.000 0.275 11 P C -0.861 176.473 177.300 0.056 0.000 1.227 11 P CA -0.354 62.748 63.100 0.005 0.000 0.781 11 P CB 0.333 32.051 31.700 0.030 0.000 0.906 12 A N 3.650 126.503 122.820 0.055 0.000 2.548 12 A HA 0.330 4.650 4.320 -0.000 0.000 0.247 12 A C 0.321 177.969 177.584 0.106 0.000 1.067 12 A CA 0.527 52.609 52.037 0.075 0.000 0.757 12 A CB -0.627 18.404 19.000 0.051 0.000 0.996 12 A HN 0.643 nan 8.150 nan 0.000 0.504 13 Q N 1.680 121.567 119.800 0.146 0.000 2.578 13 Q HA 0.592 4.932 4.340 -0.000 0.000 0.284 13 Q C -1.673 174.449 176.000 0.203 0.000 0.960 13 Q CA -0.868 55.029 55.803 0.157 0.000 0.809 13 Q CB 1.251 30.087 28.738 0.163 0.000 1.462 13 Q HN 0.869 nan 8.270 nan 0.000 0.392 14 H N -0.115 118.978 119.070 0.037 0.000 3.046 14 H HA 0.409 4.965 4.556 -0.000 0.000 0.363 14 H C -1.752 173.570 175.328 -0.011 0.000 1.203 14 H CA -0.154 55.901 56.048 0.012 0.000 1.169 14 H CB 2.403 32.177 29.762 0.020 0.000 1.851 14 H HN 0.651 nan 8.280 nan 0.000 0.546 15 Q N 2.015 121.442 119.800 -0.622 0.000 2.333 15 Q HA 0.198 4.538 4.340 -0.000 0.000 0.267 15 Q C 0.080 175.684 176.000 -0.660 0.000 1.012 15 Q CA -0.991 54.535 55.803 -0.462 0.000 0.824 15 Q CB 1.665 30.232 28.738 -0.285 0.000 1.290 15 Q HN 0.756 nan 8.270 nan 0.000 0.449 16 N N 1.793 120.289 118.700 -0.340 0.000 2.449 16 N HA -0.034 4.706 4.740 -0.000 0.000 0.191 16 N C -0.518 174.929 175.510 -0.104 0.000 1.161 16 N CA 0.272 53.213 53.050 -0.182 0.000 0.863 16 N CB 0.454 38.919 38.487 -0.036 0.000 0.980 16 N HN 0.326 nan 8.380 nan 0.000 0.458 17 K N -0.267 120.055 120.400 -0.132 0.000 2.464 17 K HA 0.261 4.581 4.320 -0.000 0.000 0.253 17 K C -1.718 174.824 176.600 -0.096 0.000 0.933 17 K CA -0.678 55.564 56.287 -0.075 0.000 0.801 17 K CB 1.821 34.288 32.500 -0.056 0.000 1.271 17 K HN 0.100 nan 8.250 nan 0.000 0.430 18 Q N 4.058 123.827 119.800 -0.053 0.000 2.356 18 Q HA 0.479 4.819 4.340 -0.000 0.000 0.270 18 Q C -2.424 173.560 176.000 -0.027 0.000 1.058 18 Q CA -2.109 53.647 55.803 -0.079 0.000 0.802 18 Q CB 1.722 30.384 28.738 -0.126 0.000 1.303 18 Q HN 0.400 nan 8.270 nan 0.000 0.444 19 P HA 0.115 nan 4.420 nan 0.000 0.266 19 P C -0.377 176.863 177.300 -0.101 0.000 1.195 19 P CA -0.046 63.006 63.100 -0.080 0.000 0.768 19 P CB 0.600 32.276 31.700 -0.041 0.000 0.838 20 G N 2.437 111.151 108.800 -0.144 0.000 2.569 20 G HA2 0.373 4.333 3.960 -0.000 0.000 0.249 20 G HA3 0.373 4.333 3.960 -0.000 0.000 0.249 20 G C -0.483 174.332 174.900 -0.142 0.000 1.216 20 G CA -0.436 44.566 45.100 -0.164 0.000 0.845 20 G HN 0.408 nan 8.290 nan 0.000 0.568 21 I N 1.159 121.648 120.570 -0.135 0.000 2.321 21 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 21 I C 1.149 177.190 176.117 -0.126 0.000 0.998 21 I CA -0.340 60.892 61.300 -0.114 0.000 1.227 21 I CB 1.270 39.219 38.000 -0.086 0.000 1.368 21 I HN 0.860 nan 8.210 nan 0.000 0.466 22 E N 3.655 123.778 120.200 -0.127 0.000 2.106 22 E HA -0.181 4.169 4.350 -0.000 0.000 0.192 22 E C 1.924 178.486 176.600 -0.064 0.000 0.984 22 E CA 1.588 57.916 56.400 -0.121 0.000 0.806 22 E CB 0.424 30.050 29.700 -0.124 0.000 0.750 22 E HN 0.757 nan 8.360 nan 0.000 0.458 23 S N 0.261 115.932 115.700 -0.048 0.000 2.440 23 S HA -0.137 4.333 4.470 -0.000 0.000 0.238 23 S C 1.809 176.406 174.600 -0.006 0.000 1.010 23 S CA 0.800 58.993 58.200 -0.011 0.000 0.972 23 S CB -0.373 62.818 63.200 -0.015 0.000 0.774 23 S HN 0.308 nan 8.310 nan 0.000 0.501 24 L N 0.203 121.407 121.223 -0.031 0.000 2.599 24 L HA 0.268 4.608 4.340 -0.000 0.000 0.230 24 L C 0.900 177.767 176.870 -0.006 0.000 1.141 24 L CA 0.057 54.884 54.840 -0.022 0.000 0.877 24 L CB -0.484 41.548 42.059 -0.046 0.000 1.009 24 L HN 0.314 nan 8.230 nan 0.000 0.447 25 M N 0.078 119.674 119.600 -0.006 0.000 2.255 25 M HA 0.156 4.636 4.480 -0.000 0.000 0.336 25 M C -0.152 176.235 176.300 0.145 0.000 1.135 25 M CA 0.129 55.454 55.300 0.041 0.000 1.145 25 M CB 0.851 33.418 32.600 -0.055 0.000 1.473 25 M HN -0.097 nan 8.290 nan 0.000 0.462 26 N N 3.190 122.035 118.700 0.242 0.000 2.533 26 N HA 0.459 5.199 4.740 -0.000 0.000 0.289 26 N C -2.927 172.744 175.510 0.268 0.000 1.103 26 N CA -1.663 51.516 53.050 0.216 0.000 0.877 26 N CB 1.991 40.558 38.487 0.134 0.000 1.419 26 N HN 0.209 nan 8.380 nan 0.000 0.517 27 P HA 0.192 nan 4.420 nan 0.000 0.274 27 P C -0.054 177.454 177.300 0.347 0.000 1.231 27 P CA -0.382 62.841 63.100 0.204 0.000 0.790 27 P CB 1.246 33.005 31.700 0.099 0.000 0.951 28 L N 3.377 124.735 121.223 0.225 0.000 2.525 28 L HA 0.081 4.421 4.340 -0.000 0.000 0.278 28 L C -1.736 175.300 176.870 0.276 0.000 1.218 28 L CA -1.418 53.552 54.840 0.216 0.000 0.878 28 L CB -0.778 41.379 42.059 0.163 0.000 1.127 28 L HN 0.252 nan 8.230 nan 0.000 0.492 29 P HA 0.001 nan 4.420 nan 0.000 0.267 29 P C -1.110 176.324 177.300 0.222 0.000 1.200 29 P CA -0.076 63.225 63.100 0.334 0.000 0.772 29 P CB 0.376 32.191 31.700 0.193 0.000 0.855 30 Q N 1.768 121.685 119.800 0.196 0.000 2.361 30 Q HA 0.190 4.530 4.340 -0.000 0.000 0.250 30 Q C 0.124 176.216 176.000 0.153 0.000 1.023 30 Q CA -0.063 55.777 55.803 0.062 0.000 0.915 30 Q CB -0.009 28.843 28.738 0.190 0.000 1.238 30 Q HN 0.519 nan 8.270 nan 0.000 0.451 31 F N -0.156 119.824 119.950 0.050 0.000 2.727 31 F HA 0.385 4.912 4.527 -0.000 0.000 0.302 31 F C 0.307 176.081 175.800 -0.042 0.000 1.097 31 F CA -0.494 57.498 58.000 -0.013 0.000 1.330 31 F CB 0.539 39.457 39.000 -0.137 0.000 1.084 31 F HN 0.303 nan 8.300 nan 0.000 0.578 32 E N 1.043 121.082 120.200 -0.268 0.000 2.314 32 E HA 0.176 4.526 4.350 -0.000 0.000 0.272 32 E C -1.843 174.532 176.600 -0.375 0.000 0.884 32 E CA -0.800 55.463 56.400 -0.228 0.000 0.753 32 E CB 1.759 31.252 29.700 -0.346 0.000 1.213 32 E HN 0.071 nan 8.360 nan 0.000 0.432 33 D N 4.821 125.038 120.400 -0.305 0.000 2.317 33 D HA 0.256 4.896 4.640 -0.000 0.000 0.234 33 D C -1.845 174.370 176.300 -0.142 0.000 1.112 33 D CA -2.381 51.371 54.000 -0.414 0.000 0.840 33 D CB 1.793 42.440 40.800 -0.255 0.000 1.078 33 D HN 0.172 nan 8.370 nan 0.000 0.486 34 P HA -0.102 nan 4.420 nan 0.000 0.218 34 P C 0.655 177.953 177.300 -0.003 0.000 1.148 34 P CA 0.792 63.857 63.100 -0.058 0.000 0.822 34 P CB 0.261 31.914 31.700 -0.078 0.000 0.784 35 N N -1.993 116.699 118.700 -0.014 0.000 2.515 35 N HA -0.099 4.641 4.740 -0.000 0.000 0.185 35 N C 0.325 175.871 175.510 0.059 0.000 1.109 35 N CA 0.233 53.291 53.050 0.014 0.000 0.903 35 N CB -0.646 37.842 38.487 0.002 0.000 0.969 35 N HN 0.275 nan 8.380 nan 0.000 0.450 36 Y N 2.255 122.545 120.300 -0.017 0.000 2.544 36 Y HA 0.009 4.559 4.550 -0.000 0.000 0.330 36 Y C 0.083 176.002 175.900 0.032 0.000 1.136 36 Y CA 0.202 58.316 58.100 0.022 0.000 1.417 36 Y CB 0.308 38.792 38.460 0.041 0.000 1.229 36 Y HN -0.232 nan 8.280 nan 0.000 0.532 37 K N 5.200 125.338 120.400 -0.438 0.000 2.339 37 K HA 0.406 4.726 4.320 -0.000 0.000 0.264 37 K C 0.117 176.472 176.600 -0.408 0.000 0.986 37 K CA -0.637 55.488 56.287 -0.270 0.000 0.866 37 K CB 1.360 33.755 32.500 -0.174 0.000 1.103 37 K HN 0.886 nan 8.250 nan 0.000 0.441 38 G N 0.369 109.110 108.800 -0.099 0.000 2.569 38 G HA2 0.204 4.164 3.960 -0.000 0.000 0.249 38 G HA3 0.204 4.164 3.960 -0.000 0.000 0.249 38 G C 0.229 175.116 174.900 -0.021 0.000 1.216 38 G CA -0.434 44.679 45.100 0.022 0.000 0.845 38 G HN 0.594 nan 8.290 nan 0.000 0.568 39 S N -1.357 114.348 115.700 0.008 0.000 3.041 39 S HA 0.270 4.740 4.470 -0.000 0.000 0.250 39 S C 0.145 174.755 174.600 0.015 0.000 0.898 39 S CA 0.118 58.318 58.200 -0.001 0.000 1.100 39 S CB -0.049 63.138 63.200 -0.021 0.000 1.149 39 S HN 0.803 nan 8.310 nan 0.000 0.540 40 E N 0.899 121.117 120.200 0.029 0.000 2.791 40 E HA -0.242 4.108 4.350 -0.000 0.000 0.271 40 E C 0.790 177.394 176.600 0.007 0.000 1.044 40 E CA 0.844 57.256 56.400 0.020 0.000 0.814 40 E CB -1.434 28.273 29.700 0.012 0.000 1.400 40 E HN 0.644 nan 8.360 nan 0.000 0.423 41 K N 0.040 120.447 120.400 0.013 0.000 2.147 41 K HA -0.072 4.248 4.320 -0.000 0.000 0.205 41 K C 1.398 177.967 176.600 -0.051 0.000 1.049 41 K CA 1.122 57.405 56.287 -0.007 0.000 0.936 41 K CB 0.083 32.593 32.500 0.016 0.000 0.722 41 K HN 0.281 nan 8.250 nan 0.000 0.446 42 L N 0.868 122.052 121.223 -0.064 0.000 3.218 42 L HA 0.191 4.531 4.340 -0.000 0.000 0.279 42 L C -0.170 176.669 176.870 -0.053 0.000 1.287 42 L CA -0.465 54.312 54.840 -0.106 0.000 1.024 42 L CB 0.464 42.389 42.059 -0.224 0.000 1.409 42 L HN -0.034 nan 8.230 nan 0.000 0.580 43 K N 1.310 121.695 120.400 -0.025 0.000 2.453 43 K HA 0.173 4.493 4.320 -0.000 0.000 0.280 43 K C 1.273 177.868 176.600 -0.009 0.000 1.045 43 K CA 1.140 57.423 56.287 -0.007 0.000 1.059 43 K CB 0.301 32.800 32.500 -0.001 0.000 0.901 43 K HN 0.372 nan 8.250 nan 0.000 0.475 44 G N 3.166 111.966 108.800 -0.001 0.000 2.179 44 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.260 44 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.260 44 G C -0.212 174.686 174.900 -0.004 0.000 0.977 44 G CA 0.040 45.140 45.100 0.001 0.000 0.641 44 G HN 0.544 nan 8.290 nan 0.000 0.533 45 K N 0.817 121.208 120.400 -0.014 0.000 2.237 45 K HA 0.329 4.649 4.320 -0.000 0.000 0.270 45 K C -0.089 176.511 176.600 0.001 0.000 1.015 45 K CA -0.447 55.829 56.287 -0.019 0.000 0.949 45 K CB 0.530 32.996 32.500 -0.056 0.000 0.976 45 K HN 0.205 nan 8.250 nan 0.000 0.472 46 N N 1.548 120.253 118.700 0.007 0.000 2.444 46 N HA 0.251 4.991 4.740 -0.000 0.000 0.262 46 N C -0.862 174.669 175.510 0.035 0.000 0.974 46 N CA -0.394 52.668 53.050 0.020 0.000 0.933 46 N CB 1.553 40.044 38.487 0.007 0.000 1.137 46 N HN 0.108 nan 8.380 nan 0.000 0.498 47 V N 2.431 122.384 119.914 0.065 0.000 2.628 47 V HA 0.454 4.574 4.120 -0.000 0.000 0.306 47 V C -0.367 175.771 176.094 0.073 0.000 1.045 47 V CA -0.917 61.445 62.300 0.103 0.000 0.905 47 V CB 2.121 34.075 31.823 0.220 0.000 0.997 47 V HN 0.411 nan 8.190 nan 0.000 0.436 48 L N 5.879 127.136 121.223 0.058 0.000 2.325 48 L HA 0.714 5.054 4.340 -0.000 0.000 0.281 48 L C -0.828 176.054 176.870 0.019 0.000 1.004 48 L CA -0.131 54.724 54.840 0.026 0.000 0.823 48 L CB 1.240 43.301 42.059 0.003 0.000 1.236 48 L HN 0.694 nan 8.230 nan 0.000 0.415 49 I N 4.577 125.145 120.570 -0.003 0.000 2.447 49 I HA 0.453 4.623 4.170 -0.000 0.000 0.287 49 I C -0.251 175.845 176.117 -0.034 0.000 1.023 49 I CA -0.192 61.082 61.300 -0.043 0.000 1.083 49 I CB 1.812 39.746 38.000 -0.110 0.000 1.245 49 I HN 0.839 nan 8.210 nan 0.000 0.434 50 T N 2.760 117.288 114.554 -0.043 0.000 2.832 50 T HA 0.487 4.837 4.350 -0.000 0.000 0.296 50 T C 0.943 175.641 174.700 -0.003 0.000 0.968 50 T CA 0.249 62.343 62.100 -0.010 0.000 1.107 50 T CB 1.226 70.084 68.868 -0.015 0.000 0.916 50 T HN 1.347 nan 8.240 nan 0.000 0.517 51 G N 2.039 110.863 108.800 0.039 0.000 2.221 51 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.265 51 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.265 51 G C 0.781 175.660 174.900 -0.034 0.000 1.041 51 G CA -0.028 45.089 45.100 0.028 0.000 0.807 51 G HN 1.466 nan 8.290 nan 0.000 0.502 52 G N 0.055 108.834 108.800 -0.035 0.000 3.181 52 G HA2 0.281 4.241 3.960 -0.000 0.000 0.219 52 G HA3 0.281 4.241 3.960 -0.000 0.000 0.219 52 G C 1.171 175.988 174.900 -0.139 0.000 1.182 52 G CA 1.092 46.127 45.100 -0.108 0.000 0.791 52 G HN 0.717 nan 8.290 nan 0.000 0.537 53 D N 0.021 120.341 120.400 -0.133 0.000 2.305 53 D HA -0.006 4.634 4.640 -0.000 0.000 0.206 53 D C 1.151 177.307 176.300 -0.239 0.000 0.974 53 D CA 0.844 54.705 54.000 -0.233 0.000 0.871 53 D CB 0.139 40.753 40.800 -0.311 0.000 0.947 53 D HN 0.345 nan 8.370 nan 0.000 0.516 54 S N -2.045 113.537 115.700 -0.196 0.000 2.688 54 S HA 0.558 5.028 4.470 -0.000 0.000 0.275 54 S C 0.718 175.218 174.600 -0.166 0.000 1.175 54 S CA -0.344 57.736 58.200 -0.200 0.000 0.818 54 S CB 1.711 64.807 63.200 -0.174 0.000 1.157 54 S HN 0.486 nan 8.310 nan 0.000 0.482 55 G N 1.208 109.921 108.800 -0.145 0.000 2.614 55 G HA2 -0.302 3.657 3.960 -0.000 0.000 0.303 55 G HA3 -0.302 3.657 3.960 -0.000 0.000 0.303 55 G C 0.745 175.590 174.900 -0.092 0.000 1.270 55 G CA 0.587 45.625 45.100 -0.104 0.000 0.988 55 G HN 1.195 nan 8.290 nan 0.000 0.551 56 I N 1.561 122.079 120.570 -0.086 0.000 2.163 56 I HA -0.101 4.069 4.170 -0.000 0.000 0.243 56 I C 3.149 179.115 176.117 -0.253 0.000 1.085 56 I CA 1.933 63.154 61.300 -0.131 0.000 1.347 56 I CB -0.834 37.115 38.000 -0.085 0.000 1.044 56 I HN 0.637 nan 8.210 nan 0.000 0.408 57 G N 0.740 109.400 108.800 -0.233 0.000 2.442 57 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 57 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 57 G C 1.761 176.496 174.900 -0.276 0.000 1.141 57 G CA 0.921 45.854 45.100 -0.279 0.000 0.763 57 G HN 0.334 nan 8.290 nan 0.000 0.554 58 R N 0.625 120.984 120.500 -0.235 0.000 2.073 58 R HA 0.026 4.366 4.340 -0.000 0.000 0.234 58 R C 2.814 178.978 176.300 -0.226 0.000 1.134 58 R CA 1.662 57.605 56.100 -0.261 0.000 0.952 58 R CB -0.512 29.585 30.300 -0.338 0.000 0.850 58 R HN 0.250 nan 8.270 nan 0.000 0.433 59 A N 0.433 123.157 122.820 -0.161 0.000 1.933 59 A HA -0.088 4.232 4.320 -0.000 0.000 0.218 59 A C 2.288 179.749 177.584 -0.205 0.000 1.175 59 A CA 1.612 53.595 52.037 -0.090 0.000 0.628 59 A CB -0.472 18.522 19.000 -0.010 0.000 0.814 59 A HN 0.254 nan 8.150 nan 0.000 0.444 60 V N -0.208 119.482 119.914 -0.374 0.000 2.307 60 V HA -0.210 3.910 4.120 -0.000 0.000 0.245 60 V C 2.782 178.527 176.094 -0.583 0.000 1.045 60 V CA 2.270 64.196 62.300 -0.622 0.000 1.024 60 V CB -0.887 30.349 31.823 -0.978 0.000 0.651 60 V HN 0.561 nan 8.190 nan 0.000 0.449 61 S N 0.119 115.578 115.700 -0.402 0.000 2.374 61 S HA -0.177 4.293 4.470 -0.000 0.000 0.227 61 S C 1.871 176.426 174.600 -0.075 0.000 1.037 61 S CA 1.911 59.980 58.200 -0.217 0.000 1.024 61 S CB -0.387 62.717 63.200 -0.160 0.000 0.861 61 S HN 0.511 nan 8.310 nan 0.000 0.456 62 I N 1.523 122.043 120.570 -0.083 0.000 2.202 62 I HA -0.170 4.000 4.170 -0.000 0.000 0.242 62 I C 2.729 178.863 176.117 0.028 0.000 1.091 62 I CA 1.057 62.359 61.300 0.002 0.000 1.368 62 I CB -0.542 37.462 38.000 0.007 0.000 1.058 62 I HN 0.266 nan 8.210 nan 0.000 0.410 63 A N 0.907 123.704 122.820 -0.039 0.000 1.902 63 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 63 A C 2.108 179.836 177.584 0.239 0.000 1.181 63 A CA 1.530 53.538 52.037 -0.048 0.000 0.623 63 A CB -0.842 18.056 19.000 -0.171 0.000 0.818 63 A HN 0.304 nan 8.150 nan 0.000 0.443 64 F N 0.203 120.149 119.950 -0.006 0.000 2.134 64 F HA -0.098 4.429 4.527 -0.000 0.000 0.299 64 F C 2.833 178.662 175.800 0.048 0.000 1.097 64 F CA 0.340 58.360 58.000 0.034 0.000 1.264 64 F CB -1.155 37.855 39.000 0.017 0.000 1.001 64 F HN 0.284 nan 8.300 nan 0.000 0.479 65 A N 0.003 122.963 122.820 0.233 0.000 1.902 65 A HA -0.225 4.095 4.320 -0.000 0.000 0.217 65 A C 2.264 179.935 177.584 0.144 0.000 1.181 65 A CA 1.709 53.837 52.037 0.151 0.000 0.623 65 A CB -0.699 18.372 19.000 0.119 0.000 0.818 65 A HN 0.339 nan 8.150 nan 0.000 0.443 66 K N -0.349 120.153 120.400 0.171 0.000 2.209 66 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 66 K C 1.019 177.740 176.600 0.201 0.000 1.048 66 K CA 1.163 57.572 56.287 0.202 0.000 0.940 66 K CB -0.005 32.669 32.500 0.289 0.000 0.729 66 K HN 0.393 nan 8.250 nan 0.000 0.451 67 E N -0.486 119.828 120.200 0.190 0.000 2.465 67 E HA 0.038 4.388 4.350 -0.000 0.000 0.191 67 E C 0.843 177.481 176.600 0.064 0.000 1.053 67 E CA 0.363 56.840 56.400 0.128 0.000 0.869 67 E CB 0.886 30.650 29.700 0.107 0.000 0.977 67 E HN 0.475 nan 8.360 nan 0.000 0.483 68 G N 1.059 109.903 108.800 0.074 0.000 2.141 68 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.231 68 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.231 68 G C 0.436 175.358 174.900 0.036 0.000 0.984 68 G CA 0.135 45.264 45.100 0.048 0.000 0.660 68 G HN 0.480 nan 8.290 nan 0.000 0.525 69 A N -0.074 122.773 122.820 0.045 0.000 2.316 69 A HA 0.689 5.009 4.320 -0.000 0.000 0.284 69 A C 0.346 177.971 177.584 0.069 0.000 1.115 69 A CA -0.464 51.597 52.037 0.040 0.000 0.812 69 A CB 0.443 19.465 19.000 0.036 0.000 1.064 69 A HN 0.311 nan 8.150 nan 0.000 0.489 70 N N 1.104 119.837 118.700 0.054 0.000 2.499 70 N HA 0.396 5.136 4.740 -0.000 0.000 0.281 70 N C -0.897 174.654 175.510 0.069 0.000 1.098 70 N CA -0.086 52.996 53.050 0.053 0.000 0.979 70 N CB 1.281 39.788 38.487 0.034 0.000 1.121 70 N HN 0.391 nan 8.380 nan 0.000 0.466 71 I N 1.038 121.646 120.570 0.065 0.000 2.418 71 I HA 0.334 4.504 4.170 -0.000 0.000 0.287 71 I C 0.036 176.179 176.117 0.043 0.000 1.008 71 I CA -1.177 60.163 61.300 0.067 0.000 1.104 71 I CB 0.900 38.938 38.000 0.064 0.000 1.264 71 I HN 0.354 nan 8.210 nan 0.000 0.438 72 A N 7.974 130.817 122.820 0.039 0.000 2.252 72 A HA 0.763 5.083 4.320 -0.000 0.000 0.309 72 A C -0.249 177.358 177.584 0.037 0.000 1.285 72 A CA -0.395 51.662 52.037 0.032 0.000 0.900 72 A CB 0.275 19.284 19.000 0.015 0.000 1.157 72 A HN 0.653 nan 8.150 nan 0.000 0.536 73 I N 2.750 123.358 120.570 0.063 0.000 2.330 73 I HA 0.467 4.637 4.170 -0.000 0.000 0.289 73 I C 0.598 176.829 176.117 0.190 0.000 1.001 73 I CA -0.174 61.181 61.300 0.091 0.000 1.193 73 I CB 1.667 39.708 38.000 0.068 0.000 1.345 73 I HN 0.674 nan 8.210 nan 0.000 0.461 74 A N 7.263 130.165 122.820 0.135 0.000 2.312 74 A HA 0.848 5.168 4.320 -0.000 0.000 0.326 74 A C -1.022 176.680 177.584 0.196 0.000 1.172 74 A CA -0.249 51.851 52.037 0.104 0.000 0.821 74 A CB 0.683 19.701 19.000 0.031 0.000 1.166 74 A HN 0.735 nan 8.150 nan 0.000 0.493 75 Y N -0.505 119.816 120.300 0.034 0.000 2.677 75 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 75 Y C 0.021 175.932 175.900 0.020 0.000 1.196 75 Y CA -1.113 56.993 58.100 0.010 0.000 1.059 75 Y CB 0.426 38.873 38.460 -0.021 0.000 1.315 75 Y HN 0.534 nan 8.280 nan 0.000 0.455 76 L N 1.503 122.780 121.223 0.089 0.000 1.982 76 L HA 0.130 4.470 4.340 -0.000 0.000 0.206 76 L C 0.925 177.776 176.870 -0.032 0.000 1.078 76 L CA 2.803 57.634 54.840 -0.015 0.000 0.749 76 L CB -0.485 41.589 42.059 0.024 0.000 0.894 76 L HN 0.991 nan 8.230 nan 0.000 0.436 77 D N -3.188 117.289 120.400 0.127 0.000 2.530 77 D HA 0.035 4.675 4.640 -0.000 0.000 0.290 77 D C -0.202 176.212 176.300 0.190 0.000 1.398 77 D CA -0.132 53.944 54.000 0.127 0.000 0.848 77 D CB -0.937 39.883 40.800 0.033 0.000 1.279 77 D HN 0.314 nan 8.370 nan 0.000 0.483 78 E N 1.675 122.010 120.200 0.224 0.000 1.972 78 E HA 0.135 4.485 4.350 -0.000 0.000 0.292 78 E C 0.927 177.486 176.600 -0.067 0.000 1.193 78 E CA -0.079 56.345 56.400 0.040 0.000 1.228 78 E CB 0.603 30.284 29.700 -0.031 0.000 1.167 78 E HN 0.109 nan 8.360 nan 0.000 0.479 79 E N 1.027 121.241 120.200 0.022 0.000 2.077 79 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 79 E C 2.050 178.586 176.600 -0.106 0.000 0.989 79 E CA 1.216 57.605 56.400 -0.018 0.000 0.800 79 E CB -0.302 29.429 29.700 0.052 0.000 0.746 79 E HN 0.589 nan 8.360 nan 0.000 0.452 80 G N 1.877 110.630 108.800 -0.078 0.000 2.459 80 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.217 80 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.217 80 G C 1.257 176.085 174.900 -0.121 0.000 1.183 80 G CA 1.038 46.090 45.100 -0.079 0.000 0.776 80 G HN 0.164 nan 8.290 nan 0.000 0.552 81 D N 0.902 121.209 120.400 -0.155 0.000 2.117 81 D HA -0.013 4.627 4.640 -0.000 0.000 0.197 81 D C 2.830 178.966 176.300 -0.274 0.000 0.987 81 D CA 1.225 55.106 54.000 -0.198 0.000 0.829 81 D CB -0.479 40.201 40.800 -0.200 0.000 0.961 81 D HN 0.297 nan 8.370 nan 0.000 0.460 82 A N 1.086 123.660 122.820 -0.410 0.000 1.902 82 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 82 A C 2.012 179.422 177.584 -0.289 0.000 1.181 82 A CA 1.324 53.042 52.037 -0.530 0.000 0.623 82 A CB -0.442 17.838 19.000 -1.200 0.000 0.818 82 A HN 0.108 nan 8.150 nan 0.000 0.443 83 N N -0.172 118.406 118.700 -0.205 0.000 2.084 83 N HA -0.181 4.559 4.740 -0.000 0.000 0.190 83 N C 1.747 177.203 175.510 -0.090 0.000 1.030 83 N CA 1.610 54.593 53.050 -0.113 0.000 0.849 83 N CB -0.450 37.990 38.487 -0.077 0.000 1.012 83 N HN 0.772 nan 8.380 nan 0.000 0.423 84 E N 0.123 120.269 120.200 -0.089 0.000 2.077 84 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 84 E C 1.273 177.882 176.600 0.015 0.000 0.989 84 E CA 1.367 57.748 56.400 -0.031 0.000 0.800 84 E CB 0.055 29.746 29.700 -0.015 0.000 0.746 84 E HN 0.252 nan 8.360 nan 0.000 0.452 85 T N 1.015 115.509 114.554 -0.100 0.000 2.708 85 T HA -0.193 4.157 4.350 -0.000 0.000 0.266 85 T C 1.775 176.465 174.700 -0.017 0.000 1.037 85 T CA 1.584 63.621 62.100 -0.106 0.000 1.146 85 T CB -0.233 68.509 68.868 -0.209 0.000 0.865 85 T HN 0.195 nan 8.240 nan 0.000 0.435 86 K N 0.660 121.029 120.400 -0.051 0.000 2.044 86 K HA -0.217 4.103 4.320 -0.000 0.000 0.210 86 K C 2.443 179.038 176.600 -0.009 0.000 1.049 86 K CA 1.342 57.614 56.287 -0.025 0.000 0.927 86 K CB -0.053 32.424 32.500 -0.038 0.000 0.713 86 K HN 0.229 nan 8.250 nan 0.000 0.443 87 Q N -0.353 119.426 119.800 -0.035 0.000 2.061 87 Q HA -0.210 4.130 4.340 -0.000 0.000 0.204 87 Q C 2.151 178.094 176.000 -0.095 0.000 0.984 87 Q CA 1.787 57.534 55.803 -0.093 0.000 0.846 87 Q CB -0.646 27.982 28.738 -0.185 0.000 0.902 87 Q HN 0.519 nan 8.270 nan 0.000 0.421 88 Y N 0.329 120.620 120.300 -0.015 0.000 2.242 88 Y HA -0.154 4.396 4.550 -0.000 0.000 0.291 88 Y C 2.549 178.461 175.900 0.019 0.000 1.137 88 Y CA 0.790 58.903 58.100 0.022 0.000 1.181 88 Y CB -0.339 38.148 38.460 0.046 0.000 0.989 88 Y HN -0.132 nan 8.280 nan 0.000 0.527 89 V N 0.113 120.111 119.914 0.140 0.000 2.295 89 V HA -0.275 3.845 4.120 -0.000 0.000 0.246 89 V C 1.893 178.028 176.094 0.068 0.000 1.049 89 V CA 2.121 64.475 62.300 0.090 0.000 1.024 89 V CB -0.508 31.346 31.823 0.052 0.000 0.648 89 V HN 0.415 nan 8.190 nan 0.000 0.447 90 E N -0.151 120.074 120.200 0.040 0.000 2.268 90 E HA -0.224 4.126 4.350 -0.000 0.000 0.195 90 E C 2.191 178.804 176.600 0.022 0.000 0.995 90 E CA 0.708 57.122 56.400 0.024 0.000 0.836 90 E CB -0.140 29.563 29.700 0.005 0.000 0.763 90 E HN 0.517 nan 8.360 nan 0.000 0.491 91 K N 1.225 121.639 120.400 0.023 0.000 2.211 91 K HA -0.173 4.146 4.320 -0.000 0.000 0.204 91 K C 1.231 177.859 176.600 0.047 0.000 1.047 91 K CA 1.037 57.337 56.287 0.022 0.000 0.935 91 K CB 0.220 32.734 32.500 0.022 0.000 0.728 91 K HN -0.030 nan 8.250 nan 0.000 0.452 92 E N -0.523 119.716 120.200 0.066 0.000 2.502 92 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 92 E C 0.953 177.586 176.600 0.054 0.000 1.062 92 E CA 0.739 57.182 56.400 0.071 0.000 0.867 92 E CB 0.426 30.181 29.700 0.093 0.000 0.888 92 E HN 0.574 nan 8.360 nan 0.000 0.510 93 G N 1.192 110.016 108.800 0.041 0.000 2.148 93 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 93 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 93 G C 0.583 175.502 174.900 0.032 0.000 0.981 93 G CA 0.599 45.718 45.100 0.032 0.000 0.670 93 G HN 0.310 nan 8.290 nan 0.000 0.528 94 V N -2.749 117.188 119.914 0.039 0.000 3.211 94 V HA 0.940 5.060 4.120 -0.000 0.000 0.319 94 V C 0.399 176.513 176.094 0.033 0.000 1.096 94 V CA -0.848 61.475 62.300 0.039 0.000 1.029 94 V CB 1.714 33.568 31.823 0.052 0.000 1.137 94 V HN 0.560 nan 8.190 nan 0.000 0.453 95 K N 0.871 121.290 120.400 0.031 0.000 2.174 95 K HA 0.609 4.929 4.320 -0.000 0.000 0.275 95 K C -0.941 175.677 176.600 0.030 0.000 1.015 95 K CA -0.036 56.266 56.287 0.026 0.000 0.933 95 K CB 0.888 33.401 32.500 0.021 0.000 1.025 95 K HN 1.039 nan 8.250 nan 0.000 0.463 96 C N 4.669 123.984 119.300 0.025 0.000 2.441 96 C HA 0.724 5.184 4.460 -0.000 0.000 0.318 96 C C -1.347 173.660 174.990 0.027 0.000 1.222 96 C CA -0.496 58.538 59.018 0.027 0.000 1.474 96 C CB 0.621 28.374 27.740 0.021 0.000 2.125 96 C HN 0.612 nan 8.230 nan 0.000 0.479 97 V N 7.243 127.177 119.914 0.033 0.000 2.487 97 V HA 0.470 4.590 4.120 -0.000 0.000 0.298 97 V C -0.287 175.849 176.094 0.069 0.000 1.028 97 V CA -0.429 61.895 62.300 0.040 0.000 0.860 97 V CB 1.679 33.519 31.823 0.027 0.000 0.991 97 V HN 0.769 nan 8.190 nan 0.000 0.427 98 L N 5.926 127.208 121.223 0.098 0.000 2.289 98 L HA 0.576 4.916 4.340 -0.000 0.000 0.285 98 L C -0.675 176.290 176.870 0.157 0.000 1.049 98 L CA -0.423 54.541 54.840 0.206 0.000 0.804 98 L CB 1.289 43.494 42.059 0.243 0.000 1.195 98 L HN 0.485 nan 8.230 nan 0.000 0.428 99 L N 5.760 127.059 121.223 0.127 0.000 2.457 99 L HA 0.383 4.723 4.340 -0.000 0.000 0.252 99 L C -2.259 174.420 176.870 -0.317 0.000 1.132 99 L CA -1.598 53.219 54.840 -0.037 0.000 0.938 99 L CB 1.134 43.184 42.059 -0.014 0.000 1.246 99 L HN 0.360 nan 8.230 nan 0.000 0.476 100 P HA 0.509 nan 4.420 nan 0.000 0.274 100 P C 0.062 177.153 177.300 -0.349 0.000 1.237 100 P CA 0.178 62.769 63.100 -0.849 0.000 0.793 100 P CB 2.042 33.391 31.700 -0.585 0.000 0.977 101 G N 0.288 108.857 108.800 -0.385 0.000 2.347 101 G HA2 0.048 4.008 3.960 -0.000 0.000 0.321 101 G HA3 0.048 4.008 3.960 -0.000 0.000 0.321 101 G C -1.907 172.711 174.900 -0.470 0.000 1.412 101 G CA -0.672 44.068 45.100 -0.599 0.000 0.990 101 G HN 0.537 nan 8.290 nan 0.000 0.637 102 D N 0.510 120.608 120.400 -0.502 0.000 2.380 102 D HA 0.345 4.985 4.640 -0.000 0.000 0.230 102 D C 1.674 177.996 176.300 0.036 0.000 1.154 102 D CA -0.435 53.471 54.000 -0.157 0.000 0.859 102 D CB 0.957 41.688 40.800 -0.114 0.000 1.045 102 D HN 0.308 nan 8.370 nan 0.000 0.495 103 L N 2.671 123.991 121.223 0.162 0.000 2.622 103 L HA -0.081 4.259 4.340 -0.000 0.000 0.233 103 L C 2.119 179.102 176.870 0.187 0.000 1.156 103 L CA 0.313 55.291 54.840 0.231 0.000 0.866 103 L CB -0.277 41.902 42.059 0.199 0.000 0.980 103 L HN 0.335 nan 8.230 nan 0.000 0.448 104 S N -2.348 113.433 115.700 0.136 0.000 2.561 104 S HA -0.099 4.371 4.470 -0.000 0.000 0.225 104 S C 0.517 175.199 174.600 0.138 0.000 0.977 104 S CA -0.146 58.138 58.200 0.140 0.000 0.926 104 S CB -0.374 62.883 63.200 0.094 0.000 0.769 104 S HN 0.429 nan 8.310 nan 0.000 0.533 105 D N 1.127 121.597 120.400 0.117 0.000 2.329 105 D HA 0.232 4.872 4.640 -0.000 0.000 0.232 105 D C 0.925 177.265 176.300 0.066 0.000 1.088 105 D CA -0.493 53.555 54.000 0.080 0.000 0.835 105 D CB 1.130 41.968 40.800 0.063 0.000 1.078 105 D HN 0.224 nan 8.370 nan 0.000 0.495 106 E N 2.601 122.772 120.200 -0.049 0.000 2.070 106 E HA -0.358 3.992 4.350 -0.000 0.000 0.197 106 E C 1.402 177.935 176.600 -0.112 0.000 1.004 106 E CA 1.233 57.478 56.400 -0.257 0.000 0.805 106 E CB 0.191 29.572 29.700 -0.530 0.000 0.744 106 E HN 0.542 nan 8.360 nan 0.000 0.451 107 Q N -0.050 119.720 119.800 -0.050 0.000 2.135 107 Q HA -0.226 4.114 4.340 -0.000 0.000 0.204 107 Q C 1.879 177.898 176.000 0.032 0.000 0.981 107 Q CA 2.267 58.064 55.803 -0.009 0.000 0.856 107 Q CB -0.519 28.222 28.738 0.005 0.000 0.902 107 Q HN 0.485 nan 8.270 nan 0.000 0.425 108 H N -1.335 117.724 119.070 -0.020 0.000 2.421 108 H HA -0.065 4.491 4.556 -0.000 0.000 0.298 108 H C 1.772 177.104 175.328 0.007 0.000 1.087 108 H CA 1.796 57.837 56.048 -0.011 0.000 1.330 108 H CB -0.383 29.370 29.762 -0.014 0.000 1.388 108 H HN 0.393 nan 8.280 nan 0.000 0.526 109 C N 0.655 119.938 119.300 -0.029 0.000 2.425 109 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 109 C C 2.551 177.511 174.990 -0.051 0.000 1.280 109 C CA 1.231 60.231 59.018 -0.030 0.000 1.744 109 C CB -0.579 27.235 27.740 0.123 0.000 1.989 109 C HN 0.609 nan 8.230 nan 0.000 0.491 110 K N 0.738 121.120 120.400 -0.029 0.000 2.057 110 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 110 K C 1.524 178.095 176.600 -0.048 0.000 1.050 110 K CA 1.452 57.733 56.287 -0.009 0.000 0.935 110 K CB -0.246 32.258 32.500 0.006 0.000 0.715 110 K HN 0.463 nan 8.250 nan 0.000 0.439 111 D N 1.247 121.589 120.400 -0.098 0.000 2.144 111 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 111 D C 1.916 178.122 176.300 -0.157 0.000 0.984 111 D CA 1.164 55.101 54.000 -0.106 0.000 0.834 111 D CB -0.245 40.511 40.800 -0.075 0.000 0.955 111 D HN 0.390 nan 8.370 nan 0.000 0.465 112 I N -1.756 118.653 120.570 -0.269 0.000 2.394 112 I HA -0.156 4.013 4.170 -0.000 0.000 0.251 112 I C 2.087 178.132 176.117 -0.121 0.000 1.136 112 I CA 0.715 61.885 61.300 -0.217 0.000 1.425 112 I CB -0.330 37.511 38.000 -0.265 0.000 1.079 112 I HN -0.208 nan 8.210 nan 0.000 0.425 113 V N 1.204 121.063 119.914 -0.093 0.000 2.323 113 V HA -0.261 3.859 4.120 -0.000 0.000 0.244 113 V C 2.786 178.803 176.094 -0.128 0.000 1.041 113 V CA 2.316 64.570 62.300 -0.077 0.000 1.025 113 V CB -0.871 30.953 31.823 0.002 0.000 0.656 113 V HN 0.564 nan 8.190 nan 0.000 0.451 114 Q N 0.012 119.768 119.800 -0.074 0.000 2.045 114 Q HA -0.329 4.011 4.340 -0.000 0.000 0.206 114 Q C 2.259 178.209 176.000 -0.084 0.000 0.991 114 Q CA 2.517 58.281 55.803 -0.065 0.000 0.851 114 Q CB -0.147 28.584 28.738 -0.011 0.000 0.911 114 Q HN 0.642 nan 8.270 nan 0.000 0.418 115 E N -0.412 119.746 120.200 -0.070 0.000 2.077 115 E HA -0.136 4.214 4.350 -0.000 0.000 0.193 115 E C 1.859 178.422 176.600 -0.062 0.000 0.989 115 E CA 1.969 58.336 56.400 -0.055 0.000 0.800 115 E CB -0.318 29.355 29.700 -0.045 0.000 0.746 115 E HN 0.410 nan 8.360 nan 0.000 0.452 116 T N -0.245 114.262 114.554 -0.078 0.000 2.684 116 T HA -0.153 4.197 4.350 -0.000 0.000 0.267 116 T C 1.869 176.514 174.700 -0.092 0.000 1.036 116 T CA 1.547 63.604 62.100 -0.071 0.000 1.148 116 T CB -0.378 68.446 68.868 -0.074 0.000 0.863 116 T HN 0.016 nan 8.240 nan 0.000 0.436 117 V N 1.406 121.224 119.914 -0.160 0.000 2.427 117 V HA -0.137 3.983 4.120 -0.000 0.000 0.248 117 V C 2.605 178.647 176.094 -0.087 0.000 1.051 117 V CA 1.656 63.852 62.300 -0.172 0.000 1.048 117 V CB -0.638 30.962 31.823 -0.371 0.000 0.666 117 V HN 0.380 nan 8.190 nan 0.000 0.456 118 R N -0.153 120.306 120.500 -0.069 0.000 2.080 118 R HA -0.197 4.143 4.340 -0.000 0.000 0.236 118 R C 2.381 178.667 176.300 -0.023 0.000 1.137 118 R CA 1.769 57.849 56.100 -0.033 0.000 0.943 118 R CB -0.142 30.144 30.300 -0.024 0.000 0.846 118 R HN 0.462 nan 8.270 nan 0.000 0.431 119 Q N 0.264 120.049 119.800 -0.024 0.000 2.096 119 Q HA -0.037 4.303 4.340 -0.000 0.000 0.197 119 Q C 2.218 178.212 176.000 -0.010 0.000 0.964 119 Q CA 1.118 56.914 55.803 -0.012 0.000 0.838 119 Q CB 0.016 28.750 28.738 -0.007 0.000 0.906 119 Q HN 0.426 nan 8.270 nan 0.000 0.444 120 L N -1.313 119.900 121.223 -0.017 0.000 2.375 120 L HA 0.151 4.491 4.340 -0.000 0.000 0.215 120 L C 1.445 178.308 176.870 -0.011 0.000 1.108 120 L CA 0.738 55.572 54.840 -0.010 0.000 0.830 120 L CB -0.068 41.985 42.059 -0.009 0.000 0.959 120 L HN 0.411 nan 8.230 nan 0.000 0.457 121 G N 0.111 108.900 108.800 -0.019 0.000 2.279 121 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.223 121 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.223 121 G C 0.322 175.213 174.900 -0.014 0.000 1.015 121 G CA 0.207 45.300 45.100 -0.012 0.000 0.621 121 G HN 0.529 nan 8.290 nan 0.000 0.506 122 S N -1.468 114.218 115.700 -0.023 0.000 2.655 122 S HA 0.759 5.229 4.470 -0.000 0.000 0.266 122 S C -1.754 172.828 174.600 -0.031 0.000 1.149 122 S CA -0.177 58.012 58.200 -0.018 0.000 0.818 122 S CB 2.152 65.359 63.200 0.011 0.000 1.130 122 S HN 1.680 nan 8.310 nan 0.000 0.476 123 L N 1.207 122.422 121.223 -0.012 0.000 2.409 123 L HA 0.691 5.031 4.340 -0.000 0.000 0.272 123 L C -0.437 176.447 176.870 0.024 0.000 0.980 123 L CA -0.202 54.636 54.840 -0.004 0.000 0.826 123 L CB 1.464 43.511 42.059 -0.019 0.000 1.268 123 L HN 0.896 nan 8.230 nan 0.000 0.407 124 N N 4.125 122.836 118.700 0.018 0.000 2.460 124 N HA 0.414 5.154 4.740 -0.000 0.000 0.193 124 N C -0.746 174.775 175.510 0.017 0.000 1.080 124 N CA 0.122 53.180 53.050 0.014 0.000 0.869 124 N CB 0.670 39.156 38.487 -0.001 0.000 1.201 124 N HN 0.408 nan 8.380 nan 0.000 0.457 125 I N 1.378 121.968 120.570 0.032 0.000 2.512 125 I HA 0.284 4.454 4.170 -0.000 0.000 0.287 125 I C -1.684 174.482 176.117 0.081 0.000 1.069 125 I CA -0.880 60.453 61.300 0.056 0.000 1.056 125 I CB 2.537 40.574 38.000 0.062 0.000 1.229 125 I HN -0.079 nan 8.210 nan 0.000 0.429 126 L N 8.419 129.683 121.223 0.068 0.000 2.296 126 L HA 0.626 4.966 4.340 -0.000 0.000 0.286 126 L C -0.941 175.964 176.870 0.058 0.000 1.023 126 L CA -0.369 54.501 54.840 0.050 0.000 0.812 126 L CB 1.636 43.711 42.059 0.028 0.000 1.223 126 L HN 0.333 nan 8.230 nan 0.000 0.421 127 V N 5.529 125.467 119.914 0.041 0.000 2.304 127 V HA 0.439 4.559 4.120 -0.000 0.000 0.278 127 V C -0.242 175.797 176.094 -0.092 0.000 1.018 127 V CA -0.775 61.542 62.300 0.028 0.000 0.814 127 V CB 0.990 32.837 31.823 0.040 0.000 1.021 127 V HN 0.719 nan 8.190 nan 0.000 0.440 128 N N 4.610 123.180 118.700 -0.217 0.000 2.408 128 N HA 0.219 4.959 4.740 -0.000 0.000 0.257 128 N C 0.540 175.769 175.510 -0.469 0.000 1.064 128 N CA 0.061 52.758 53.050 -0.589 0.000 0.952 128 N CB 1.291 39.038 38.487 -1.233 0.000 1.093 128 N HN 0.770 nan 8.380 nan 0.000 0.490 129 N N 1.577 120.150 118.700 -0.212 0.000 1.952 129 N HA -0.055 4.685 4.740 -0.000 0.000 0.228 129 N C -0.184 175.412 175.510 0.143 0.000 1.398 129 N CA -0.008 53.071 53.050 0.048 0.000 0.817 129 N CB 0.896 39.372 38.487 -0.018 0.000 1.101 129 N HN 0.239 nan 8.380 nan 0.000 0.498 130 V N 0.816 120.828 119.914 0.164 0.000 2.963 130 V HA 0.761 4.881 4.120 -0.000 0.000 0.306 130 V C 0.290 176.502 176.094 0.197 0.000 1.077 130 V CA -0.193 62.204 62.300 0.161 0.000 1.124 130 V CB 0.874 32.786 31.823 0.148 0.000 0.987 130 V HN 0.255 nan 8.190 nan 0.000 0.487 131 A N 3.260 126.145 122.820 0.109 0.000 2.599 131 A HA 0.709 5.029 4.320 -0.000 0.000 0.294 131 A C -0.955 176.642 177.584 0.022 0.000 1.055 131 A CA -0.842 51.247 52.037 0.087 0.000 0.683 131 A CB 1.577 20.667 19.000 0.150 0.000 1.278 131 A HN 0.903 nan 8.150 nan 0.000 0.412 132 Q N -0.057 119.744 119.800 0.001 0.000 2.451 132 Q HA 0.662 5.002 4.340 -0.000 0.000 0.281 132 Q C -1.142 174.714 176.000 -0.240 0.000 1.099 132 Q CA -0.803 54.908 55.803 -0.153 0.000 0.806 132 Q CB 2.752 31.452 28.738 -0.063 0.000 1.419 132 Q HN 0.805 nan 8.270 nan 0.000 0.427 133 Q N 0.377 119.796 119.800 -0.634 0.000 2.309 133 Q HA 0.480 4.820 4.340 -0.000 0.000 0.273 133 Q C -1.752 173.669 176.000 -0.965 0.000 1.040 133 Q CA -0.786 54.615 55.803 -0.670 0.000 0.834 133 Q CB 1.377 29.548 28.738 -0.946 0.000 1.345 133 Q HN 0.615 nan 8.270 nan 0.000 0.414 134 Y N 1.490 121.678 120.300 -0.187 0.000 2.749 134 Y HA 0.388 4.938 4.550 -0.000 0.000 0.343 134 Y C -2.432 173.398 175.900 -0.117 0.000 1.015 134 Y CA -2.302 55.713 58.100 -0.142 0.000 1.270 134 Y CB 1.426 39.849 38.460 -0.062 0.000 1.097 134 Y HN 0.536 nan 8.280 nan 0.000 0.571 135 P HA 0.086 nan 4.420 nan 0.000 0.266 135 P C -0.481 176.846 177.300 0.046 0.000 1.195 135 P CA 0.155 63.238 63.100 -0.030 0.000 0.768 135 P CB 0.831 32.499 31.700 -0.053 0.000 0.838 136 Q N 1.106 120.946 119.800 0.067 0.000 2.416 136 Q HA 0.118 4.458 4.340 -0.000 0.000 0.281 136 Q C 0.876 176.892 176.000 0.027 0.000 1.067 136 Q CA -0.556 55.277 55.803 0.050 0.000 0.809 136 Q CB 1.933 30.745 28.738 0.123 0.000 1.418 136 Q HN 0.528 nan 8.270 nan 0.000 0.411 137 Q N -0.320 119.427 119.800 -0.087 0.000 2.369 137 Q HA 0.190 4.530 4.340 -0.000 0.000 0.206 137 Q C 0.204 176.229 176.000 0.042 0.000 0.963 137 Q CA 1.183 56.937 55.803 -0.082 0.000 0.894 137 Q CB 0.361 28.953 28.738 -0.242 0.000 0.965 137 Q HN 0.603 nan 8.270 nan 0.000 0.475 138 G N -0.287 108.611 108.800 0.164 0.000 2.523 138 G HA2 0.273 4.233 3.960 -0.000 0.000 0.291 138 G HA3 0.273 4.233 3.960 -0.000 0.000 0.291 138 G C -0.581 174.455 174.900 0.228 0.000 1.450 138 G CA -0.429 44.795 45.100 0.206 0.000 0.790 138 G HN 0.060 nan 8.290 nan 0.000 0.496 139 L N 0.156 121.466 121.223 0.145 0.000 2.079 139 L HA 0.057 4.397 4.340 -0.000 0.000 0.210 139 L C 2.287 179.197 176.870 0.068 0.000 1.081 139 L CA 2.502 57.403 54.840 0.102 0.000 0.752 139 L CB -0.520 41.579 42.059 0.067 0.000 0.896 139 L HN 0.764 nan 8.230 nan 0.000 0.433 140 E N -1.717 118.499 120.200 0.027 0.000 2.333 140 E HA -0.215 4.135 4.350 -0.000 0.000 0.198 140 E C 1.144 177.593 176.600 -0.252 0.000 1.007 140 E CA 0.994 57.313 56.400 -0.135 0.000 0.845 140 E CB -0.107 29.452 29.700 -0.236 0.000 0.766 140 E HN 0.633 nan 8.360 nan 0.000 0.507 141 Y N -0.311 120.002 120.300 0.022 0.000 2.468 141 Y HA 0.205 4.755 4.550 -0.000 0.000 0.268 141 Y C 0.495 176.408 175.900 0.021 0.000 1.177 141 Y CA -0.072 58.040 58.100 0.020 0.000 1.265 141 Y CB 0.463 38.938 38.460 0.026 0.000 1.103 141 Y HN -0.108 nan 8.280 nan 0.000 0.522 142 I N 1.683 122.323 120.570 0.117 0.000 2.306 142 I HA 0.128 4.298 4.170 -0.000 0.000 0.288 142 I C 0.474 176.611 176.117 0.034 0.000 1.036 142 I CA -0.628 60.722 61.300 0.085 0.000 1.221 142 I CB 0.679 38.734 38.000 0.092 0.000 1.385 142 I HN 0.086 nan 8.210 nan 0.000 0.472 143 T N 2.344 116.908 114.554 0.018 0.000 2.828 143 T HA 0.335 4.685 4.350 -0.000 0.000 0.290 143 T C 1.335 176.029 174.700 -0.009 0.000 1.019 143 T CA -0.204 61.892 62.100 -0.008 0.000 1.031 143 T CB 1.773 70.629 68.868 -0.019 0.000 1.001 143 T HN 0.599 nan 8.240 nan 0.000 0.531 144 A N 0.290 123.098 122.820 -0.019 0.000 1.908 144 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 144 A C 2.304 179.874 177.584 -0.024 0.000 1.181 144 A CA 1.958 53.981 52.037 -0.024 0.000 0.627 144 A CB -1.160 17.823 19.000 -0.028 0.000 0.818 144 A HN 1.054 nan 8.150 nan 0.000 0.445 145 E N -0.554 119.628 120.200 -0.030 0.000 2.058 145 E HA -0.302 4.048 4.350 -0.000 0.000 0.194 145 E C 2.232 178.801 176.600 -0.052 0.000 0.997 145 E CA 1.545 57.921 56.400 -0.039 0.000 0.801 145 E CB -0.197 29.474 29.700 -0.048 0.000 0.746 145 E HN 0.787 nan 8.360 nan 0.000 0.450 146 Q N 0.213 119.977 119.800 -0.060 0.000 2.046 146 Q HA -0.194 4.146 4.340 -0.000 0.000 0.200 146 Q C 2.413 178.423 176.000 0.017 0.000 0.975 146 Q CA 1.372 57.129 55.803 -0.076 0.000 0.836 146 Q CB -0.161 28.536 28.738 -0.068 0.000 0.896 146 Q HN 0.351 nan 8.270 nan 0.000 0.428 147 L N 1.353 122.602 121.223 0.044 0.000 1.990 147 L HA -0.224 4.116 4.340 -0.000 0.000 0.213 147 L C 1.962 178.899 176.870 0.112 0.000 1.072 147 L CA 2.098 57.000 54.840 0.104 0.000 0.755 147 L CB -0.475 41.604 42.059 0.032 0.000 0.889 147 L HN 0.268 nan 8.230 nan 0.000 0.432 148 E N -0.548 119.662 120.200 0.017 0.000 2.072 148 E HA -0.282 4.068 4.350 -0.000 0.000 0.191 148 E C 2.181 178.783 176.600 0.004 0.000 0.985 148 E CA 1.327 57.723 56.400 -0.008 0.000 0.801 148 E CB -0.204 29.491 29.700 -0.007 0.000 0.750 148 E HN 0.508 nan 8.360 nan 0.000 0.452 149 K N 0.679 121.084 120.400 0.009 0.000 2.063 149 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 149 K C 2.113 178.737 176.600 0.040 0.000 1.048 149 K CA 1.711 58.005 56.287 0.011 0.000 0.928 149 K CB 0.004 32.484 32.500 -0.033 0.000 0.713 149 K HN -0.003 nan 8.250 nan 0.000 0.442 150 T N 0.401 115.004 114.554 0.082 0.000 2.737 150 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 150 T C 1.498 176.140 174.700 -0.097 0.000 1.038 150 T CA 1.367 63.510 62.100 0.071 0.000 1.144 150 T CB -0.311 68.633 68.868 0.126 0.000 0.866 150 T HN 0.141 nan 8.240 nan 0.000 0.434 151 F N 1.252 121.040 119.950 -0.270 0.000 2.186 151 F HA 0.066 4.593 4.527 -0.000 0.000 0.299 151 F C 2.608 177.943 175.800 -0.775 0.000 1.090 151 F CA 0.862 58.535 58.000 -0.545 0.000 1.307 151 F CB -0.284 38.295 39.000 -0.702 0.000 1.019 151 F HN -0.038 nan 8.300 nan 0.000 0.489 152 R N 0.088 120.346 120.500 -0.403 0.000 2.073 152 R HA -0.187 4.153 4.340 -0.000 0.000 0.234 152 R C 2.179 178.480 176.300 0.003 0.000 1.134 152 R CA 1.783 57.768 56.100 -0.191 0.000 0.952 152 R CB -0.571 29.759 30.300 0.049 0.000 0.850 152 R HN 0.295 nan 8.270 nan 0.000 0.433 153 I N 1.069 121.635 120.570 -0.006 0.000 2.406 153 I HA -0.105 4.065 4.170 -0.000 0.000 0.249 153 I C 1.055 177.171 176.117 -0.002 0.000 1.122 153 I CA 1.361 62.690 61.300 0.048 0.000 1.431 153 I CB -0.111 37.930 38.000 0.068 0.000 1.087 153 I HN 0.149 nan 8.210 nan 0.000 0.424 154 N N -0.172 118.439 118.700 -0.149 0.000 2.333 154 N HA -0.003 4.737 4.740 -0.000 0.000 0.178 154 N C 1.566 176.738 175.510 -0.563 0.000 1.018 154 N CA 1.376 54.242 53.050 -0.306 0.000 0.882 154 N CB 0.244 38.506 38.487 -0.374 0.000 0.984 154 N HN 0.442 nan 8.380 nan 0.000 0.434 155 I N -1.645 118.683 120.570 -0.403 0.000 4.398 155 I HA 0.186 4.356 4.170 -0.000 0.000 0.310 155 I C 0.726 176.923 176.117 0.135 0.000 1.232 155 I CA 0.284 61.398 61.300 -0.309 0.000 1.312 155 I CB 0.004 37.869 38.000 -0.226 0.000 1.347 155 I HN -0.253 nan 8.210 nan 0.000 0.454 156 F N 1.582 121.526 119.950 -0.010 0.000 2.216 156 F HA -0.107 4.420 4.527 -0.000 0.000 0.300 156 F C 2.924 178.734 175.800 0.016 0.000 1.085 156 F CA 1.206 59.179 58.000 -0.044 0.000 1.326 156 F CB -1.866 37.137 39.000 0.005 0.000 1.027 156 F HN 0.313 nan 8.300 nan 0.000 0.497 157 S N -0.602 115.297 115.700 0.333 0.000 2.383 157 S HA -0.225 4.245 4.470 -0.000 0.000 0.227 157 S C 1.987 176.779 174.600 0.320 0.000 1.026 157 S CA 0.913 59.319 58.200 0.343 0.000 0.981 157 S CB -1.133 62.248 63.200 0.301 0.000 0.818 157 S HN 0.277 nan 8.310 nan 0.000 0.472 158 Y N 0.987 121.294 120.300 0.011 0.000 2.181 158 Y HA 0.098 4.648 4.550 -0.000 0.000 0.288 158 Y C 2.080 177.873 175.900 -0.177 0.000 1.146 158 Y CA 0.110 58.141 58.100 -0.115 0.000 1.164 158 Y CB -1.114 37.157 38.460 -0.314 0.000 0.982 158 Y HN 0.266 nan 8.280 nan 0.000 0.515 159 F N -0.576 119.272 119.950 -0.170 0.000 2.075 159 F HA -0.249 4.278 4.527 -0.000 0.000 0.297 159 F C 2.647 178.429 175.800 -0.030 0.000 1.113 159 F CA 1.834 59.737 58.000 -0.163 0.000 1.218 159 F CB -0.528 38.276 39.000 -0.327 0.000 0.984 159 F HN 0.151 nan 8.300 nan 0.000 0.472 160 H N -0.886 118.352 119.070 0.279 0.000 2.357 160 H HA -0.093 4.463 4.556 -0.000 0.000 0.301 160 H C 2.521 177.928 175.328 0.132 0.000 1.082 160 H CA 1.694 57.849 56.048 0.178 0.000 1.342 160 H CB -0.887 28.961 29.762 0.144 0.000 1.389 160 H HN 0.129 nan 8.280 nan 0.000 0.511 161 V N 0.859 120.915 119.914 0.236 0.000 2.295 161 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 161 V C 2.447 178.612 176.094 0.118 0.000 1.049 161 V CA 2.188 64.569 62.300 0.134 0.000 1.024 161 V CB -0.765 31.104 31.823 0.077 0.000 0.648 161 V HN 0.462 nan 8.190 nan 0.000 0.447 162 T N -0.350 114.284 114.554 0.133 0.000 2.746 162 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 162 T C 1.928 176.704 174.700 0.127 0.000 1.039 162 T CA 1.789 63.966 62.100 0.130 0.000 1.142 162 T CB -0.226 68.762 68.868 0.199 0.000 0.866 162 T HN 0.468 nan 8.240 nan 0.000 0.444 163 K N 1.306 121.802 120.400 0.160 0.000 2.044 163 K HA -0.137 4.182 4.320 -0.000 0.000 0.210 163 K C 2.459 179.129 176.600 0.116 0.000 1.049 163 K CA 1.510 57.886 56.287 0.148 0.000 0.927 163 K CB -0.381 32.239 32.500 0.200 0.000 0.713 163 K HN 0.291 nan 8.250 nan 0.000 0.443 164 A N 0.714 123.611 122.820 0.129 0.000 1.930 164 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 164 A C 2.283 179.962 177.584 0.158 0.000 1.175 164 A CA 1.705 53.815 52.037 0.122 0.000 0.627 164 A CB -0.703 18.364 19.000 0.113 0.000 0.815 164 A HN 0.510 nan 8.150 nan 0.000 0.443 165 A N -0.218 122.690 122.820 0.146 0.000 2.015 165 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 165 A C 2.051 179.712 177.584 0.129 0.000 1.163 165 A CA 1.185 53.325 52.037 0.171 0.000 0.646 165 A CB -0.549 18.513 19.000 0.104 0.000 0.806 165 A HN 0.482 nan 8.150 nan 0.000 0.448 166 L N 0.536 121.799 121.223 0.066 0.000 2.079 166 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 166 L C 2.795 179.643 176.870 -0.038 0.000 1.081 166 L CA 1.644 56.495 54.840 0.018 0.000 0.752 166 L CB -0.579 41.489 42.059 0.014 0.000 0.896 166 L HN 0.608 nan 8.230 nan 0.000 0.433 167 S N -2.176 113.449 115.700 -0.124 0.000 2.555 167 S HA -0.107 4.363 4.470 -0.000 0.000 0.230 167 S C 1.539 175.923 174.600 -0.361 0.000 0.978 167 S CA 0.433 58.478 58.200 -0.258 0.000 0.934 167 S CB -0.395 62.602 63.200 -0.338 0.000 0.766 167 S HN 0.494 nan 8.310 nan 0.000 0.533 168 H N 0.260 119.335 119.070 0.009 0.000 2.740 168 H HA 0.436 4.992 4.556 -0.000 0.000 0.265 168 H C 0.297 175.627 175.328 0.003 0.000 0.978 168 H CA -0.146 55.906 56.048 0.006 0.000 1.198 168 H CB 0.302 30.069 29.762 0.007 0.000 1.467 168 H HN 0.371 nan 8.280 nan 0.000 0.511 169 L N 2.015 123.289 121.223 0.084 0.000 2.334 169 L HA 0.311 4.651 4.340 -0.000 0.000 0.277 169 L C -0.035 176.847 176.870 0.020 0.000 1.075 169 L CA -0.224 54.645 54.840 0.048 0.000 0.804 169 L CB 1.226 43.306 42.059 0.034 0.000 1.174 169 L HN -0.005 nan 8.230 nan 0.000 0.438 170 K N 0.984 121.392 120.400 0.015 0.000 2.399 170 K HA 0.348 4.667 4.320 -0.000 0.000 0.260 170 K C -1.103 175.497 176.600 -0.001 0.000 1.049 170 K CA -1.054 55.236 56.287 0.005 0.000 0.890 170 K CB 0.993 33.498 32.500 0.009 0.000 1.430 170 K HN 0.371 nan 8.250 nan 0.000 0.459 171 Q N 0.410 120.208 119.800 -0.003 0.000 2.308 171 Q HA 0.011 4.351 4.340 -0.000 0.000 0.313 171 Q C 0.489 176.485 176.000 -0.007 0.000 1.075 171 Q CA 1.930 57.730 55.803 -0.006 0.000 0.995 171 Q CB -0.174 28.561 28.738 -0.004 0.000 1.107 171 Q HN 0.830 nan 8.270 nan 0.000 0.380 172 G N 3.353 112.146 108.800 -0.011 0.000 2.195 172 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.246 172 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.246 172 G C -0.295 174.593 174.900 -0.019 0.000 0.984 172 G CA 0.116 45.207 45.100 -0.016 0.000 0.633 172 G HN 0.691 nan 8.290 nan 0.000 0.525 173 D N -0.321 120.071 120.400 -0.013 0.000 2.383 173 D HA 0.660 5.300 4.640 -0.000 0.000 0.248 173 D C 0.433 176.723 176.300 -0.017 0.000 1.170 173 D CA 0.126 54.120 54.000 -0.010 0.000 0.977 173 D CB 1.839 42.641 40.800 0.003 0.000 1.120 173 D HN 0.341 nan 8.370 nan 0.000 0.481 174 V N 0.620 120.528 119.914 -0.010 0.000 3.012 174 V HA 0.436 4.556 4.120 -0.000 0.000 0.307 174 V C -0.401 175.698 176.094 0.008 0.000 1.166 174 V CA -0.758 61.535 62.300 -0.012 0.000 0.974 174 V CB 2.153 33.963 31.823 -0.020 0.000 1.040 174 V HN 0.341 nan 8.190 nan 0.000 0.428 175 I N 4.215 124.785 120.570 -0.000 0.000 2.465 175 I HA 0.600 4.770 4.170 -0.000 0.000 0.291 175 I C -1.028 175.103 176.117 0.023 0.000 1.014 175 I CA -0.487 60.820 61.300 0.011 0.000 1.093 175 I CB 2.073 40.062 38.000 -0.018 0.000 1.267 175 I HN 0.414 nan 8.210 nan 0.000 0.431 176 I N 5.654 126.260 120.570 0.060 0.000 2.498 176 I HA 0.371 4.541 4.170 -0.000 0.000 0.290 176 I C -0.856 175.308 176.117 0.079 0.000 1.032 176 I CA -0.673 60.673 61.300 0.076 0.000 1.073 176 I CB 1.876 39.971 38.000 0.157 0.000 1.251 176 I HN 0.485 nan 8.210 nan 0.000 0.426 177 N N 3.670 122.425 118.700 0.091 0.000 2.372 177 N HA 0.368 5.108 4.740 -0.000 0.000 0.291 177 N C -0.843 174.789 175.510 0.203 0.000 1.024 177 N CA -0.527 52.617 53.050 0.157 0.000 0.873 177 N CB 2.217 40.883 38.487 0.299 0.000 1.206 177 N HN 0.435 nan 8.380 nan 0.000 0.486 178 T N 1.338 116.060 114.554 0.280 0.000 2.729 178 T HA 0.493 4.843 4.350 -0.000 0.000 0.296 178 T C 0.710 175.557 174.700 0.245 0.000 0.928 178 T CA -0.372 61.889 62.100 0.270 0.000 1.045 178 T CB 0.949 69.996 68.868 0.299 0.000 0.902 178 T HN 0.575 nan 8.240 nan 0.000 0.500 179 A N 3.274 126.181 122.820 0.146 0.000 3.774 179 A HA 0.936 5.256 4.320 -0.000 0.000 0.171 179 A C 0.486 178.120 177.584 0.084 0.000 1.655 179 A CA -0.432 51.658 52.037 0.088 0.000 1.543 179 A CB 0.416 19.480 19.000 0.106 0.000 1.659 179 A HN 0.775 nan 8.150 nan 0.000 0.636 180 S N -2.738 113.027 115.700 0.109 0.000 2.614 180 S HA 0.256 4.726 4.470 -0.000 0.000 0.280 180 S C 0.332 175.068 174.600 0.226 0.000 1.111 180 S CA 0.034 58.324 58.200 0.150 0.000 0.847 180 S CB 0.364 63.652 63.200 0.147 0.000 1.079 180 S HN 1.080 nan 8.310 nan 0.000 0.452 181 I N 3.481 124.176 120.570 0.210 0.000 2.335 181 I HA -0.111 4.059 4.170 -0.000 0.000 0.251 181 I C 2.038 178.320 176.117 0.275 0.000 1.129 181 I CA 2.330 63.774 61.300 0.240 0.000 1.402 181 I CB -0.079 38.011 38.000 0.149 0.000 1.069 181 I HN 0.682 nan 8.210 nan 0.000 0.424 182 V N -0.719 119.329 119.914 0.223 0.000 2.720 182 V HA -0.131 3.989 4.120 -0.000 0.000 0.256 182 V C 2.494 178.661 176.094 0.123 0.000 1.082 182 V CA 1.459 63.868 62.300 0.182 0.000 1.101 182 V CB -1.553 30.404 31.823 0.224 0.000 0.693 182 V HN 0.392 nan 8.190 nan 0.000 0.479 183 A N -0.693 122.193 122.820 0.110 0.000 2.015 183 A HA -0.049 4.271 4.320 -0.000 0.000 0.219 183 A C 1.957 179.464 177.584 -0.128 0.000 1.163 183 A CA 1.873 53.883 52.037 -0.045 0.000 0.646 183 A CB -0.668 18.258 19.000 -0.123 0.000 0.806 183 A HN 0.693 nan 8.150 nan 0.000 0.448 184 Y N -1.402 118.937 120.300 0.067 0.000 2.441 184 Y HA 0.126 4.676 4.550 -0.000 0.000 0.288 184 Y C 2.405 178.330 175.900 0.041 0.000 1.118 184 Y CA 0.989 59.127 58.100 0.065 0.000 1.215 184 Y CB 0.298 38.816 38.460 0.097 0.000 1.118 184 Y HN 0.275 nan 8.280 nan 0.000 0.547 185 E N -0.353 119.970 120.200 0.204 0.000 2.389 185 E HA 0.235 4.585 4.350 -0.000 0.000 0.199 185 E C 0.652 177.304 176.600 0.087 0.000 0.978 185 E CA 0.489 56.961 56.400 0.120 0.000 0.912 185 E CB 0.475 30.237 29.700 0.103 0.000 0.907 185 E HN 0.390 nan 8.360 nan 0.000 0.494 186 G N 1.971 110.826 108.800 0.092 0.000 2.758 186 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.686 186 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.686 186 G C -0.660 174.299 174.900 0.098 0.000 1.389 186 G CA -0.218 44.931 45.100 0.081 0.000 0.845 186 G HN 0.187 nan 8.290 nan 0.000 0.572 187 N N 0.300 119.065 118.700 0.109 0.000 2.542 187 N HA 0.211 4.951 4.740 -0.000 0.000 0.288 187 N C 1.186 176.763 175.510 0.112 0.000 1.115 187 N CA 0.160 53.282 53.050 0.120 0.000 0.924 187 N CB 1.462 40.052 38.487 0.172 0.000 1.526 187 N HN 0.869 nan 8.380 nan 0.000 0.515 188 E N 0.712 120.965 120.200 0.089 0.000 2.333 188 E HA -0.129 4.221 4.350 -0.000 0.000 0.198 188 E C 0.614 177.271 176.600 0.094 0.000 1.007 188 E CA 1.462 57.910 56.400 0.081 0.000 0.845 188 E CB -0.061 29.676 29.700 0.061 0.000 0.766 188 E HN 0.569 nan 8.360 nan 0.000 0.507 189 T N -1.571 113.050 114.554 0.112 0.000 3.054 189 T HA 0.273 4.623 4.350 -0.000 0.000 0.255 189 T C 0.821 175.601 174.700 0.133 0.000 1.035 189 T CA -0.378 61.795 62.100 0.121 0.000 0.941 189 T CB 0.090 69.042 68.868 0.140 0.000 1.026 189 T HN 0.109 nan 8.240 nan 0.000 0.533 190 L N 1.226 122.538 121.223 0.148 0.000 2.861 190 L HA 0.510 4.850 4.340 -0.000 0.000 0.290 190 L C 0.917 177.900 176.870 0.189 0.000 1.346 190 L CA -0.283 54.654 54.840 0.162 0.000 0.779 190 L CB 0.400 42.564 42.059 0.174 0.000 1.143 190 L HN 0.141 nan 8.230 nan 0.000 0.548 191 I N 0.212 120.871 120.570 0.148 0.000 2.202 191 I HA -0.244 3.926 4.170 -0.000 0.000 0.242 191 I C 2.183 178.380 176.117 0.134 0.000 1.091 191 I CA 1.571 62.948 61.300 0.129 0.000 1.368 191 I CB -0.023 38.045 38.000 0.114 0.000 1.058 191 I HN 0.561 nan 8.210 nan 0.000 0.410 192 D N 0.559 121.054 120.400 0.158 0.000 2.097 192 D HA -0.306 4.334 4.640 -0.000 0.000 0.197 192 D C 2.170 178.503 176.300 0.055 0.000 0.984 192 D CA 1.446 55.556 54.000 0.182 0.000 0.826 192 D CB -1.113 39.821 40.800 0.224 0.000 0.973 192 D HN 0.446 nan 8.370 nan 0.000 0.460 193 Y N 2.186 122.458 120.300 -0.047 0.000 2.114 193 Y HA -0.282 4.268 4.550 -0.000 0.000 0.282 193 Y C 2.621 178.443 175.900 -0.130 0.000 1.165 193 Y CA 2.872 60.898 58.100 -0.123 0.000 1.148 193 Y CB -0.519 37.895 38.460 -0.077 0.000 0.972 193 Y HN 0.127 nan 8.280 nan 0.000 0.504 194 S N 0.249 115.928 115.700 -0.035 0.000 2.383 194 S HA -0.176 4.294 4.470 -0.000 0.000 0.227 194 S C 2.253 176.749 174.600 -0.174 0.000 1.026 194 S CA 0.961 59.092 58.200 -0.114 0.000 0.981 194 S CB -1.148 62.082 63.200 0.050 0.000 0.818 194 S HN 0.550 nan 8.310 nan 0.000 0.472 195 A N 2.303 125.059 122.820 -0.106 0.000 1.908 195 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 195 A C 2.610 180.028 177.584 -0.277 0.000 1.181 195 A CA 2.432 54.435 52.037 -0.057 0.000 0.627 195 A CB -1.853 17.258 19.000 0.185 0.000 0.818 195 A HN 0.840 nan 8.150 nan 0.000 0.445 196 T N -2.547 111.626 114.554 -0.635 0.000 2.821 196 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 196 T C 1.793 176.179 174.700 -0.524 0.000 1.046 196 T CA 1.453 63.062 62.100 -0.819 0.000 1.139 196 T CB -0.194 68.075 68.868 -0.998 0.000 0.871 196 T HN 0.295 nan 8.240 nan 0.000 0.454 197 K N 1.325 121.424 120.400 -0.501 0.000 2.103 197 K HA 0.151 4.471 4.320 -0.000 0.000 0.204 197 K C 2.656 179.135 176.600 -0.201 0.000 1.052 197 K CA 1.273 57.342 56.287 -0.364 0.000 0.945 197 K CB -1.224 31.031 32.500 -0.408 0.000 0.722 197 K HN 0.548 nan 8.250 nan 0.000 0.443 198 G N 1.325 110.017 108.800 -0.180 0.000 2.418 198 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.217 198 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.217 198 G C 1.716 176.579 174.900 -0.061 0.000 1.158 198 G CA 1.191 46.217 45.100 -0.124 0.000 0.771 198 G HN 0.365 nan 8.290 nan 0.000 0.545 199 A N 0.770 123.558 122.820 -0.053 0.000 1.902 199 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 199 A C 2.394 180.016 177.584 0.063 0.000 1.181 199 A CA 1.344 53.406 52.037 0.042 0.000 0.623 199 A CB -0.362 18.674 19.000 0.061 0.000 0.818 199 A HN 0.384 nan 8.150 nan 0.000 0.443 200 I N -0.543 120.002 120.570 -0.042 0.000 2.226 200 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 200 I C 2.349 178.561 176.117 0.157 0.000 1.100 200 I CA 1.050 62.380 61.300 0.050 0.000 1.374 200 I CB -0.315 37.648 38.000 -0.060 0.000 1.057 200 I HN 0.157 nan 8.210 nan 0.000 0.413 201 V N 1.021 120.973 119.914 0.062 0.000 2.255 201 V HA -0.334 3.786 4.120 -0.000 0.000 0.247 201 V C 2.695 178.830 176.094 0.069 0.000 1.051 201 V CA 2.199 64.532 62.300 0.056 0.000 1.018 201 V CB -1.047 30.744 31.823 -0.052 0.000 0.641 201 V HN 0.518 nan 8.190 nan 0.000 0.445 202 A N -0.722 122.141 122.820 0.072 0.000 1.930 202 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 202 A C 2.099 179.759 177.584 0.126 0.000 1.175 202 A CA 1.794 53.881 52.037 0.084 0.000 0.627 202 A CB -0.701 18.351 19.000 0.086 0.000 0.815 202 A HN 0.533 nan 8.150 nan 0.000 0.443 203 F N 1.672 121.631 119.950 0.015 0.000 2.126 203 F HA -0.187 4.340 4.527 -0.000 0.000 0.299 203 F C 2.384 178.152 175.800 -0.054 0.000 1.096 203 F CA 2.349 60.325 58.000 -0.040 0.000 1.255 203 F CB -0.782 38.162 39.000 -0.093 0.000 0.997 203 F HN 0.210 nan 8.300 nan 0.000 0.479 204 T N 0.742 115.272 114.554 -0.040 0.000 2.708 204 T HA -0.183 4.167 4.350 -0.000 0.000 0.266 204 T C 2.028 176.644 174.700 -0.141 0.000 1.037 204 T CA 1.785 63.804 62.100 -0.135 0.000 1.146 204 T CB -0.292 68.588 68.868 0.020 0.000 0.865 204 T HN 0.249 nan 8.240 nan 0.000 0.435 205 R N 0.902 121.366 120.500 -0.059 0.000 2.080 205 R HA -0.047 4.293 4.340 -0.000 0.000 0.236 205 R C 2.981 179.233 176.300 -0.080 0.000 1.137 205 R CA 1.690 57.761 56.100 -0.048 0.000 0.943 205 R CB -0.440 29.856 30.300 -0.007 0.000 0.846 205 R HN 0.228 nan 8.270 nan 0.000 0.431 206 S N 0.867 116.515 115.700 -0.086 0.000 2.368 206 S HA -0.096 4.374 4.470 -0.000 0.000 0.224 206 S C 1.784 176.292 174.600 -0.153 0.000 1.029 206 S CA 0.857 59.006 58.200 -0.084 0.000 0.988 206 S CB -0.199 62.984 63.200 -0.028 0.000 0.838 206 S HN 0.143 nan 8.310 nan 0.000 0.462 207 L N 2.282 123.326 121.223 -0.299 0.000 2.141 207 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 207 L C 2.403 179.141 176.870 -0.221 0.000 1.094 207 L CA 1.754 56.387 54.840 -0.345 0.000 0.763 207 L CB -0.872 40.783 42.059 -0.672 0.000 0.908 207 L HN 0.414 nan 8.230 nan 0.000 0.437 208 S N -1.438 114.149 115.700 -0.188 0.000 2.370 208 S HA -0.284 4.186 4.470 -0.000 0.000 0.226 208 S C 1.885 176.427 174.600 -0.098 0.000 1.033 208 S CA 1.404 59.527 58.200 -0.128 0.000 1.011 208 S CB -0.670 62.468 63.200 -0.104 0.000 0.852 208 S HN 0.656 nan 8.310 nan 0.000 0.457 209 Q N 0.618 120.365 119.800 -0.088 0.000 2.119 209 Q HA -0.017 4.323 4.340 -0.000 0.000 0.201 209 Q C 2.502 178.467 176.000 -0.057 0.000 0.972 209 Q CA 1.368 57.133 55.803 -0.063 0.000 0.847 209 Q CB -0.332 28.376 28.738 -0.049 0.000 0.903 209 Q HN 0.673 nan 8.270 nan 0.000 0.433 210 S N 0.328 115.986 115.700 -0.069 0.000 2.383 210 S HA -0.041 4.429 4.470 -0.000 0.000 0.227 210 S C 1.642 176.210 174.600 -0.054 0.000 1.026 210 S CA 0.842 59.008 58.200 -0.057 0.000 0.981 210 S CB 0.062 63.222 63.200 -0.066 0.000 0.818 210 S HN 0.300 nan 8.310 nan 0.000 0.472 211 L N 0.755 121.937 121.223 -0.068 0.000 2.640 211 L HA 0.273 4.613 4.340 -0.000 0.000 0.230 211 L C 2.072 178.913 176.870 -0.048 0.000 1.123 211 L CA 0.040 54.846 54.840 -0.057 0.000 0.900 211 L CB 0.014 42.030 42.059 -0.071 0.000 1.146 211 L HN 0.206 nan 8.230 nan 0.000 0.484 212 V N 0.416 120.300 119.914 -0.050 0.000 2.407 212 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 212 V C 2.200 178.276 176.094 -0.030 0.000 1.055 212 V CA 1.972 64.245 62.300 -0.045 0.000 1.049 212 V CB -0.052 31.741 31.823 -0.051 0.000 0.662 212 V HN 0.571 nan 8.190 nan 0.000 0.455 213 Q N -0.888 118.897 119.800 -0.025 0.000 2.435 213 Q HA -0.100 4.240 4.340 -0.000 0.000 0.207 213 Q C 1.838 177.829 176.000 -0.014 0.000 0.956 213 Q CA 0.776 56.569 55.803 -0.016 0.000 0.917 213 Q CB 0.004 28.734 28.738 -0.013 0.000 0.997 213 Q HN 0.586 nan 8.270 nan 0.000 0.497 214 K N -0.462 119.927 120.400 -0.019 0.000 2.444 214 K HA 0.073 4.393 4.320 -0.000 0.000 0.193 214 K C 0.757 177.348 176.600 -0.015 0.000 1.024 214 K CA 0.428 56.705 56.287 -0.016 0.000 1.077 214 K CB 0.535 33.024 32.500 -0.019 0.000 0.833 214 K HN 0.280 nan 8.250 nan 0.000 0.517 215 G N 1.920 110.710 108.800 -0.017 0.000 2.160 215 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 215 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 215 G C -0.046 174.841 174.900 -0.021 0.000 1.008 215 G CA -0.081 45.010 45.100 -0.015 0.000 0.724 215 G HN 0.253 nan 8.290 nan 0.000 0.514 216 I N 0.627 121.179 120.570 -0.029 0.000 2.339 216 I HA 0.420 4.590 4.170 -0.000 0.000 0.290 216 I C 0.847 176.936 176.117 -0.047 0.000 0.994 216 I CA -0.851 60.429 61.300 -0.033 0.000 1.191 216 I CB 1.151 39.132 38.000 -0.032 0.000 1.343 216 I HN 0.025 nan 8.210 nan 0.000 0.458 217 R N 4.922 125.393 120.500 -0.048 0.000 2.459 217 R HA 0.694 5.034 4.340 -0.000 0.000 0.281 217 R C -1.097 175.165 176.300 -0.063 0.000 1.050 217 R CA -0.734 55.330 56.100 -0.060 0.000 1.055 217 R CB 1.733 31.995 30.300 -0.063 0.000 1.045 217 R HN 0.327 nan 8.270 nan 0.000 0.495 218 V N 3.200 123.068 119.914 -0.076 0.000 2.482 218 V HA 0.368 4.488 4.120 -0.000 0.000 0.295 218 V C -0.555 175.498 176.094 -0.068 0.000 1.026 218 V CA -0.889 61.361 62.300 -0.083 0.000 0.856 218 V CB 1.440 33.180 31.823 -0.139 0.000 1.001 218 V HN 0.798 nan 8.190 nan 0.000 0.424 219 N N 2.112 120.786 118.700 -0.045 0.000 2.571 219 N HA 0.782 5.521 4.740 -0.000 0.000 0.273 219 N C -0.317 175.180 175.510 -0.021 0.000 1.340 219 N CA -0.353 52.677 53.050 -0.033 0.000 0.789 219 N CB 3.001 41.467 38.487 -0.035 0.000 1.514 219 N HN 0.794 nan 8.380 nan 0.000 0.499 220 G N -0.638 108.142 108.800 -0.034 0.000 2.658 220 G HA2 0.635 4.595 3.960 -0.000 0.000 0.292 220 G HA3 0.635 4.595 3.960 -0.000 0.000 0.292 220 G C -1.449 173.364 174.900 -0.146 0.000 1.320 220 G CA -0.343 44.730 45.100 -0.046 0.000 0.933 220 G HN 0.257 nan 8.290 nan 0.000 0.476 221 V N 0.065 119.868 119.914 -0.184 0.000 2.588 221 V HA 0.701 4.821 4.120 -0.000 0.000 0.304 221 V C 0.038 176.049 176.094 -0.138 0.000 1.042 221 V CA -0.731 61.410 62.300 -0.266 0.000 0.877 221 V CB 1.635 33.122 31.823 -0.560 0.000 0.996 221 V HN 1.189 nan 8.190 nan 0.000 0.425 222 A N 6.967 129.659 122.820 -0.214 0.000 2.511 222 A HA 0.822 5.142 4.320 -0.000 0.000 0.340 222 A C -2.746 174.816 177.584 -0.037 0.000 1.396 222 A CA -1.592 50.366 52.037 -0.131 0.000 0.887 222 A CB 0.428 19.224 19.000 -0.340 0.000 1.145 222 A HN 0.577 nan 8.150 nan 0.000 0.497 223 P HA 0.352 nan 4.420 nan 0.000 0.274 223 P C 0.798 178.157 177.300 0.100 0.000 1.231 223 P CA 0.161 63.313 63.100 0.087 0.000 0.790 223 P CB 1.350 33.131 31.700 0.135 0.000 0.951 224 G N 2.138 110.983 108.800 0.075 0.000 2.714 224 G HA2 0.398 4.358 3.960 -0.000 0.000 0.197 224 G HA3 0.398 4.358 3.960 -0.000 0.000 0.197 224 G C -2.328 172.607 174.900 0.057 0.000 1.449 224 G CA -1.024 44.107 45.100 0.052 0.000 1.065 224 G HN 0.373 nan 8.290 nan 0.000 0.575 225 P HA 0.329 nan 4.420 nan 0.000 0.280 225 P C -0.900 176.462 177.300 0.104 0.000 1.300 225 P CA -0.018 62.984 63.100 -0.163 0.000 0.785 225 P CB 1.040 32.216 31.700 -0.873 0.000 0.874 226 I N 3.149 123.996 120.570 0.462 0.000 2.474 226 I HA 0.234 4.404 4.170 -0.000 0.000 0.294 226 I C 0.389 176.855 176.117 0.582 0.000 1.005 226 I CA -1.531 60.018 61.300 0.416 0.000 1.113 226 I CB 1.516 39.650 38.000 0.224 0.000 1.289 226 I HN 0.486 nan 8.210 nan 0.000 0.436 227 W N 7.875 129.342 121.300 0.280 0.000 2.659 227 W HA 0.232 4.892 4.660 -0.000 0.000 0.342 227 W C -0.430 176.109 176.519 0.033 0.000 1.287 227 W CA 0.155 57.576 57.345 0.128 0.000 1.460 227 W CB 0.569 30.104 29.460 0.126 0.000 1.503 227 W HN 0.745 nan 8.180 nan 0.000 0.483 228 T N 2.501 116.809 114.554 -0.410 0.000 2.812 228 T HA 0.381 4.731 4.350 -0.000 0.000 0.294 228 T C -2.352 172.022 174.700 -0.542 0.000 1.159 228 T CA -1.569 60.303 62.100 -0.379 0.000 1.008 228 T CB 2.227 70.995 68.868 -0.168 0.000 1.289 228 T HN -0.010 nan 8.240 nan 0.000 0.514 229 P HA 0.036 nan 4.420 nan 0.000 0.222 229 P C 1.612 178.714 177.300 -0.330 0.000 1.147 229 P CA 0.202 63.089 63.100 -0.355 0.000 0.790 229 P CB -0.045 31.509 31.700 -0.243 0.000 0.780 230 L N -1.081 119.965 121.223 -0.295 0.000 2.187 230 L HA -0.155 4.185 4.340 -0.000 0.000 0.213 230 L C 1.832 178.500 176.870 -0.338 0.000 1.100 230 L CA 1.799 56.467 54.840 -0.285 0.000 0.765 230 L CB -0.834 41.094 42.059 -0.219 0.000 0.904 230 L HN -0.126 nan 8.230 nan 0.000 0.437 231 I N 0.542 120.876 120.570 -0.392 0.000 2.188 231 I HA -0.055 4.115 4.170 -0.000 0.000 0.237 231 I C -0.250 175.738 176.117 -0.215 0.000 1.073 231 I CA 1.180 62.264 61.300 -0.361 0.000 1.359 231 I CB -2.971 34.573 38.000 -0.761 0.000 1.083 231 I HN 0.216 nan 8.210 nan 0.000 0.412 232 P HA -0.063 nan 4.420 nan 0.000 0.223 232 P C 1.656 178.863 177.300 -0.154 0.000 1.151 232 P CA 1.458 64.484 63.100 -0.123 0.000 0.787 232 P CB -0.077 31.516 31.700 -0.179 0.000 0.788 233 S N -0.556 114.997 115.700 -0.245 0.000 2.461 233 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 233 S C 2.010 176.477 174.600 -0.222 0.000 1.005 233 S CA 1.138 59.178 58.200 -0.267 0.000 0.942 233 S CB -0.971 62.080 63.200 -0.247 0.000 0.776 233 S HN 0.317 nan 8.310 nan 0.000 0.514 234 S N -0.148 115.396 115.700 -0.259 0.000 2.591 234 S HA 0.406 4.876 4.470 -0.000 0.000 0.235 234 S C 0.182 174.611 174.600 -0.286 0.000 1.074 234 S CA -0.547 57.422 58.200 -0.385 0.000 0.925 234 S CB -0.539 62.233 63.200 -0.714 0.000 0.818 234 S HN 0.304 nan 8.310 nan 0.000 0.535 235 F N 3.862 123.799 119.950 -0.023 0.000 2.370 235 F HA 0.489 5.016 4.527 -0.000 0.000 0.324 235 F C 0.589 176.408 175.800 0.032 0.000 1.116 235 F CA -1.581 56.419 58.000 0.001 0.000 1.123 235 F CB 0.406 39.401 39.000 -0.009 0.000 1.238 235 F HN 0.258 nan 8.300 nan 0.000 0.536 236 D N -0.127 120.373 120.400 0.167 0.000 2.358 236 D HA 0.060 4.700 4.640 -0.000 0.000 0.244 236 D C 0.716 177.027 176.300 0.018 0.000 1.163 236 D CA -0.291 53.662 54.000 -0.078 0.000 0.945 236 D CB 0.372 41.112 40.800 -0.101 0.000 1.152 236 D HN 0.649 nan 8.370 nan 0.000 0.451 237 E N 0.009 120.190 120.200 -0.032 0.000 2.114 237 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 237 E C 1.525 178.151 176.600 0.043 0.000 1.008 237 E CA 1.481 57.908 56.400 0.047 0.000 0.810 237 E CB -0.021 29.698 29.700 0.031 0.000 0.739 237 E HN 0.358 nan 8.360 nan 0.000 0.456 238 K N 0.900 121.307 120.400 0.011 0.000 2.001 238 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 238 K C 1.953 178.549 176.600 -0.007 0.000 1.048 238 K CA 1.028 57.315 56.287 0.001 0.000 0.932 238 K CB -0.245 32.247 32.500 -0.013 0.000 0.715 238 K HN -0.149 nan 8.250 nan 0.000 0.437 239 K N 0.845 121.235 120.400 -0.017 0.000 2.097 239 K HA -0.036 4.283 4.320 -0.000 0.000 0.206 239 K C 1.795 178.379 176.600 -0.026 0.000 1.049 239 K CA 0.958 57.200 56.287 -0.074 0.000 0.933 239 K CB -0.477 31.933 32.500 -0.150 0.000 0.717 239 K HN -0.041 nan 8.250 nan 0.000 0.442 240 V N 1.021 120.975 119.914 0.067 0.000 2.287 240 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 240 V C 2.275 178.456 176.094 0.145 0.000 1.053 240 V CA 2.171 64.568 62.300 0.162 0.000 1.027 240 V CB -0.878 31.079 31.823 0.223 0.000 0.646 240 V HN 0.594 nan 8.190 nan 0.000 0.447 241 S N 0.038 115.782 115.700 0.073 0.000 2.419 241 S HA -0.259 4.211 4.470 -0.000 0.000 0.235 241 S C 1.610 176.200 174.600 -0.015 0.000 1.019 241 S CA 1.576 59.788 58.200 0.021 0.000 0.982 241 S CB -0.371 62.839 63.200 0.017 0.000 0.789 241 S HN 0.775 nan 8.310 nan 0.000 0.490 242 Q N -0.294 119.489 119.800 -0.028 0.000 2.179 242 Q HA 0.363 4.703 4.340 -0.000 0.000 0.213 242 Q C -0.523 175.395 176.000 -0.137 0.000 0.833 242 Q CA -0.591 55.138 55.803 -0.123 0.000 0.990 242 Q CB 0.204 28.844 28.738 -0.163 0.000 1.132 242 Q HN 0.615 nan 8.270 nan 0.000 0.493 243 F N 1.416 121.264 119.950 -0.171 0.000 2.602 243 F HA 0.176 4.703 4.527 -0.000 0.000 0.385 243 F C 1.391 177.107 175.800 -0.140 0.000 1.063 243 F CA 1.897 59.818 58.000 -0.131 0.000 1.233 243 F CB 0.404 39.429 39.000 0.042 0.000 1.067 243 F HN 0.339 nan 8.300 nan 0.000 0.564 244 G N 2.946 111.339 108.800 -0.679 0.000 2.179 244 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.260 244 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.260 244 G C 1.146 175.828 174.900 -0.364 0.000 0.977 244 G CA 0.791 45.572 45.100 -0.532 0.000 0.641 244 G HN 1.271 nan 8.290 nan 0.000 0.533 245 S N -0.137 115.267 115.700 -0.493 0.000 2.453 245 S HA 0.011 4.481 4.470 -0.000 0.000 0.231 245 S C 1.495 175.786 174.600 -0.514 0.000 1.005 245 S CA 1.454 59.150 58.200 -0.841 0.000 0.949 245 S CB -0.098 62.113 63.200 -1.649 0.000 0.774 245 S HN 0.370 nan 8.310 nan 0.000 0.510 246 N N 1.625 120.124 118.700 -0.335 0.000 2.268 246 N HA 0.220 4.960 4.740 -0.000 0.000 0.204 246 N C 0.051 175.495 175.510 -0.111 0.000 1.124 246 N CA 0.192 53.131 53.050 -0.185 0.000 0.838 246 N CB 0.953 39.336 38.487 -0.173 0.000 0.994 246 N HN 0.599 nan 8.380 nan 0.000 0.489 247 V N -2.801 117.048 119.914 -0.108 0.000 2.834 247 V HA 0.513 4.633 4.120 -0.000 0.000 0.313 247 V C -1.726 174.357 176.094 -0.019 0.000 1.060 247 V CA -1.836 60.425 62.300 -0.066 0.000 0.989 247 V CB 1.737 33.510 31.823 -0.083 0.000 1.041 247 V HN -0.232 nan 8.190 nan 0.000 0.459 248 P HA -0.054 nan 4.420 nan 0.000 0.216 248 P C 1.655 178.963 177.300 0.014 0.000 1.150 248 P CA 1.695 64.797 63.100 0.004 0.000 0.837 248 P CB -0.000 31.695 31.700 -0.007 0.000 0.786 249 M N -1.948 117.656 119.600 0.005 0.000 2.557 249 M HA -0.060 4.420 4.480 -0.000 0.000 0.259 249 M C 0.326 176.650 176.300 0.039 0.000 1.086 249 M CA 1.000 56.307 55.300 0.012 0.000 1.096 249 M CB -0.595 32.005 32.600 -0.000 0.000 1.424 249 M HN -0.050 nan 8.290 nan 0.000 0.488 250 Q N 0.879 120.718 119.800 0.066 0.000 2.494 250 Q HA -0.202 4.138 4.340 -0.000 0.000 0.272 250 Q C -0.398 175.706 176.000 0.173 0.000 1.145 250 Q CA 0.744 56.660 55.803 0.189 0.000 0.943 250 Q CB -1.566 27.322 28.738 0.250 0.000 1.338 250 Q HN 0.714 nan 8.270 nan 0.000 0.492 251 R N -1.926 118.598 120.500 0.040 0.000 2.664 251 R HA 0.647 4.987 4.340 -0.000 0.000 0.266 251 R C -3.270 172.995 176.300 -0.058 0.000 1.046 251 R CA -1.862 54.242 56.100 0.007 0.000 0.885 251 R CB 1.480 31.794 30.300 0.023 0.000 1.254 251 R HN -0.222 nan 8.270 nan 0.000 0.465 252 P HA 0.162 nan 4.420 nan 0.000 0.274 252 P C -0.161 177.156 177.300 0.029 0.000 1.246 252 P CA -0.092 62.980 63.100 -0.047 0.000 0.795 252 P CB 0.892 32.673 31.700 0.135 0.000 1.006 253 G N 1.221 110.051 108.800 0.049 0.000 2.507 253 G HA2 0.269 4.229 3.960 -0.000 0.000 0.271 253 G HA3 0.269 4.229 3.960 -0.000 0.000 0.271 253 G C -0.388 174.555 174.900 0.070 0.000 1.189 253 G CA -0.348 44.765 45.100 0.021 0.000 0.859 253 G HN 0.405 nan 8.290 nan 0.000 0.542 254 Q N 0.541 120.307 119.800 -0.056 0.000 2.222 254 Q HA 0.223 4.563 4.340 -0.000 0.000 0.252 254 Q C -1.655 174.291 176.000 -0.090 0.000 0.926 254 Q CA -1.939 53.853 55.803 -0.018 0.000 0.899 254 Q CB 2.052 30.768 28.738 -0.036 0.000 1.250 254 Q HN 0.182 nan 8.270 nan 0.000 0.441 255 P HA -0.200 nan 4.420 nan 0.000 0.217 255 P C 1.120 178.428 177.300 0.013 0.000 1.148 255 P CA 1.538 64.662 63.100 0.041 0.000 0.828 255 P CB -0.154 31.600 31.700 0.090 0.000 0.783 256 Y N 0.101 120.423 120.300 0.036 0.000 2.421 256 Y HA -0.041 4.509 4.550 -0.000 0.000 0.292 256 Y C 1.624 177.540 175.900 0.026 0.000 1.136 256 Y CA 0.843 58.944 58.100 0.001 0.000 1.255 256 Y CB -1.667 36.776 38.460 -0.028 0.000 0.991 256 Y HN 0.020 nan 8.280 nan 0.000 0.552 257 E N 0.384 120.216 120.200 -0.613 0.000 2.347 257 E HA -0.062 4.288 4.350 -0.000 0.000 0.196 257 E C 1.579 178.138 176.600 -0.068 0.000 1.008 257 E CA 0.849 57.029 56.400 -0.367 0.000 0.852 257 E CB -0.088 29.358 29.700 -0.423 0.000 0.783 257 E HN 0.509 nan 8.360 nan 0.000 0.505 258 L N 0.024 121.245 121.223 -0.003 0.000 2.307 258 L HA 0.054 4.394 4.340 -0.000 0.000 0.211 258 L C 2.288 179.303 176.870 0.242 0.000 1.099 258 L CA 0.611 55.532 54.840 0.135 0.000 0.816 258 L CB -0.102 42.067 42.059 0.185 0.000 0.952 258 L HN 0.047 nan 8.230 nan 0.000 0.455 259 A N 0.709 123.606 122.820 0.128 0.000 1.908 259 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 259 A C -0.159 177.574 177.584 0.248 0.000 1.181 259 A CA 1.758 53.865 52.037 0.116 0.000 0.627 259 A CB -1.751 17.229 19.000 -0.034 0.000 0.818 259 A HN 0.263 nan 8.150 nan 0.000 0.445 260 P HA -0.055 nan 4.420 nan 0.000 0.220 260 P C 1.637 179.106 177.300 0.282 0.000 1.148 260 P CA 1.586 64.852 63.100 0.277 0.000 0.803 260 P CB -0.058 31.797 31.700 0.258 0.000 0.782 261 A N -1.346 121.614 122.820 0.233 0.000 1.898 261 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 261 A C 1.980 179.682 177.584 0.196 0.000 1.181 261 A CA 1.406 53.535 52.037 0.153 0.000 0.620 261 A CB -1.849 17.157 19.000 0.011 0.000 0.819 261 A HN 0.147 nan 8.150 nan 0.000 0.442 262 Y N -0.308 120.117 120.300 0.210 0.000 2.181 262 Y HA -0.167 4.383 4.550 -0.000 0.000 0.288 262 Y C 2.595 178.756 175.900 0.435 0.000 1.146 262 Y CA 1.340 59.611 58.100 0.285 0.000 1.164 262 Y CB -0.494 38.072 38.460 0.176 0.000 0.982 262 Y HN 0.099 nan 8.280 nan 0.000 0.515 263 V N -0.602 119.677 119.914 0.607 0.000 2.287 263 V HA -0.350 3.770 4.120 -0.000 0.000 0.248 263 V C 2.022 178.253 176.094 0.229 0.000 1.053 263 V CA 2.118 64.648 62.300 0.384 0.000 1.027 263 V CB -0.950 31.093 31.823 0.366 0.000 0.646 263 V HN 0.473 nan 8.190 nan 0.000 0.447 264 Y N 0.695 121.083 120.300 0.145 0.000 2.081 264 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 264 Y C 2.200 178.132 175.900 0.053 0.000 1.163 264 Y CA 1.866 60.015 58.100 0.081 0.000 1.135 264 Y CB -0.409 38.093 38.460 0.069 0.000 0.970 264 Y HN 0.158 nan 8.280 nan 0.000 0.498 265 L N -0.502 120.728 121.223 0.011 0.000 2.201 265 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 265 L C 2.620 179.439 176.870 -0.087 0.000 1.105 265 L CA 0.994 55.767 54.840 -0.111 0.000 0.775 265 L CB -0.763 41.300 42.059 0.006 0.000 0.913 265 L HN 0.356 nan 8.230 nan 0.000 0.440 266 A N -0.613 122.197 122.820 -0.016 0.000 2.021 266 A HA 0.022 4.342 4.320 -0.000 0.000 0.216 266 A C 1.452 178.945 177.584 -0.151 0.000 1.163 266 A CA 0.714 52.707 52.037 -0.073 0.000 0.676 266 A CB -0.179 18.703 19.000 -0.198 0.000 0.818 266 A HN 0.437 nan 8.150 nan 0.000 0.453 267 S N -0.736 114.872 115.700 -0.152 0.000 2.730 267 S HA 0.358 4.828 4.470 -0.000 0.000 0.284 267 S C 1.006 175.528 174.600 -0.129 0.000 1.153 267 S CA 0.222 58.342 58.200 -0.133 0.000 0.995 267 S CB 1.222 64.367 63.200 -0.092 0.000 1.058 267 S HN 0.696 nan 8.310 nan 0.000 0.552 268 S N -0.473 115.174 115.700 -0.089 0.000 2.595 268 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 268 S C 0.637 175.193 174.600 -0.073 0.000 0.974 268 S CA 0.695 58.852 58.200 -0.071 0.000 0.942 268 S CB -0.711 62.464 63.200 -0.042 0.000 0.766 268 S HN 0.689 nan 8.310 nan 0.000 0.536 269 D N 2.422 122.769 120.400 -0.089 0.000 2.263 269 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 269 D C 1.452 177.640 176.300 -0.186 0.000 0.971 269 D CA 1.441 55.406 54.000 -0.058 0.000 0.867 269 D CB -0.199 40.621 40.800 0.033 0.000 0.929 269 D HN 0.700 nan 8.370 nan 0.000 0.492 270 S N -0.690 114.778 115.700 -0.387 0.000 2.562 270 S HA 0.116 4.586 4.470 -0.000 0.000 0.246 270 S C 1.466 175.963 174.600 -0.173 0.000 1.056 270 S CA -0.036 57.882 58.200 -0.469 0.000 1.042 270 S CB 0.234 62.880 63.200 -0.924 0.000 0.822 270 S HN 0.060 nan 8.310 nan 0.000 0.465 271 S N 0.456 116.113 115.700 -0.072 0.000 2.420 271 S HA -0.177 4.293 4.470 -0.000 0.000 0.237 271 S C 0.990 175.647 174.600 0.095 0.000 1.023 271 S CA 0.742 58.942 58.200 0.001 0.000 0.991 271 S CB -0.782 62.427 63.200 0.015 0.000 0.792 271 S HN 0.678 nan 8.310 nan 0.000 0.488 272 Y N 1.534 121.808 120.300 -0.042 0.000 2.658 272 Y HA 0.542 5.092 4.550 -0.000 0.000 0.276 272 Y C -0.375 175.518 175.900 -0.011 0.000 1.167 272 Y CA -1.197 56.892 58.100 -0.018 0.000 1.230 272 Y CB 0.400 38.861 38.460 0.001 0.000 1.144 272 Y HN 0.069 nan 8.280 nan 0.000 0.529 273 V N 0.730 120.624 119.914 -0.034 0.000 2.378 273 V HA 0.510 4.630 4.120 -0.000 0.000 0.288 273 V C -0.143 175.897 176.094 -0.089 0.000 1.016 273 V CA -0.427 61.834 62.300 -0.064 0.000 0.840 273 V CB 1.495 33.306 31.823 -0.020 0.000 0.994 273 V HN 0.184 nan 8.190 nan 0.000 0.431 274 T N 2.699 117.190 114.554 -0.104 0.000 2.932 274 T HA 0.602 4.952 4.350 -0.000 0.000 0.318 274 T C 0.574 175.229 174.700 -0.076 0.000 1.265 274 T CA 0.726 62.773 62.100 -0.088 0.000 1.036 274 T CB 1.510 70.320 68.868 -0.096 0.000 1.209 274 T HN 1.591 nan 8.240 nan 0.000 0.484 275 G N 2.502 111.265 108.800 -0.062 0.000 2.148 275 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.254 275 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.254 275 G C -0.023 174.869 174.900 -0.014 0.000 0.981 275 G CA 0.350 45.422 45.100 -0.046 0.000 0.670 275 G HN 0.725 nan 8.290 nan 0.000 0.528 276 Q N -1.202 118.593 119.800 -0.008 0.000 2.195 276 Q HA 0.836 5.176 4.340 -0.000 0.000 0.250 276 Q C -0.103 175.904 176.000 0.012 0.000 0.988 276 Q CA -0.820 54.994 55.803 0.019 0.000 0.911 276 Q CB 1.442 30.196 28.738 0.027 0.000 1.258 276 Q HN 0.341 nan 8.270 nan 0.000 0.475 277 M N 1.338 120.943 119.600 0.009 0.000 2.259 277 M HA 0.427 4.907 4.480 -0.000 0.000 0.304 277 M C -1.661 174.545 176.300 -0.157 0.000 1.019 277 M CA -0.374 54.865 55.300 -0.100 0.000 0.922 277 M CB 1.305 33.831 32.600 -0.122 0.000 1.600 277 M HN 0.404 nan 8.290 nan 0.000 0.433 278 I N 5.106 125.553 120.570 -0.206 0.000 2.312 278 I HA 0.264 4.434 4.170 -0.000 0.000 0.290 278 I C -0.269 175.686 176.117 -0.269 0.000 1.008 278 I CA -0.357 60.853 61.300 -0.150 0.000 1.226 278 I CB 0.564 38.510 38.000 -0.090 0.000 1.371 278 I HN 0.600 nan 8.210 nan 0.000 0.468 279 H N 5.923 124.922 119.070 -0.118 0.000 2.640 279 H HA 0.352 4.908 4.556 -0.000 0.000 0.297 279 H C -0.537 174.741 175.328 -0.085 0.000 1.073 279 H CA -0.320 55.647 56.048 -0.134 0.000 1.305 279 H CB 1.944 31.589 29.762 -0.194 0.000 1.404 279 H HN 0.228 nan 8.280 nan 0.000 0.459 280 V N 5.034 124.957 119.914 0.015 0.000 2.276 280 V HA 0.041 4.161 4.120 -0.000 0.000 0.268 280 V C 0.295 176.401 176.094 0.021 0.000 1.032 280 V CA -0.683 61.625 62.300 0.013 0.000 0.810 280 V CB 0.313 32.144 31.823 0.012 0.000 1.060 280 V HN 0.776 nan 8.190 nan 0.000 0.446 281 N N 1.602 120.311 118.700 0.015 0.000 2.217 281 N HA 0.239 4.979 4.740 -0.000 0.000 0.239 281 N C 0.961 176.460 175.510 -0.018 0.000 1.330 281 N CA 0.262 53.316 53.050 0.006 0.000 0.838 281 N CB 0.903 39.403 38.487 0.021 0.000 1.287 281 N HN 0.653 nan 8.380 nan 0.000 0.498 282 G N -0.689 108.099 108.800 -0.019 0.000 2.143 282 G HA2 0.031 3.991 3.960 -0.000 0.000 0.248 282 G HA3 0.031 3.991 3.960 -0.000 0.000 0.248 282 G C 0.867 175.753 174.900 -0.024 0.000 0.991 282 G CA 0.492 45.577 45.100 -0.026 0.000 0.689 282 G HN 1.533 nan 8.290 nan 0.000 0.522 283 G N -2.743 106.043 108.800 -0.024 0.000 2.184 283 G HA2 0.047 4.007 3.960 -0.000 0.000 0.206 283 G HA3 0.047 4.007 3.960 -0.000 0.000 0.206 283 G C 0.347 175.226 174.900 -0.034 0.000 0.995 283 G CA 0.254 45.338 45.100 -0.026 0.000 0.651 283 G HN 1.592 nan 8.290 nan 0.000 0.511 284 V N 3.354 123.246 119.914 -0.038 0.000 2.479 284 V HA 0.262 4.382 4.120 -0.000 0.000 0.281 284 V C 1.111 177.163 176.094 -0.069 0.000 1.031 284 V CA -0.423 61.852 62.300 -0.042 0.000 1.038 284 V CB 0.838 32.642 31.823 -0.032 0.000 0.981 284 V HN 0.262 nan 8.190 nan 0.000 0.478 285 I N 6.496 127.028 120.570 -0.064 0.000 2.471 285 I HA 0.120 4.290 4.170 -0.000 0.000 0.286 285 I C 0.738 176.796 176.117 -0.098 0.000 1.079 285 I CA 0.313 61.561 61.300 -0.086 0.000 1.398 285 I CB 1.284 39.251 38.000 -0.056 0.000 1.403 285 I HN 0.584 nan 8.210 nan 0.000 0.530 286 V N 2.596 122.406 119.914 -0.173 0.000 2.991 286 V HA 0.351 4.471 4.120 -0.000 0.000 0.355 286 V C 0.688 176.716 176.094 -0.110 0.000 1.384 286 V CA -0.552 61.656 62.300 -0.154 0.000 1.171 286 V CB -0.528 31.088 31.823 -0.344 0.000 1.190 286 V HN 0.902 nan 8.190 nan 0.000 0.540 287 N N 1.016 119.667 118.700 -0.083 0.000 2.708 287 N HA -0.144 4.596 4.740 -0.000 0.000 0.249 287 N C 0.567 176.045 175.510 -0.054 0.000 1.097 287 N CA 1.131 54.156 53.050 -0.042 0.000 0.710 287 N CB -1.087 37.404 38.487 0.006 0.000 1.032 287 N HN 1.052 nan 8.380 nan 0.000 0.551 288 G N 0.000 108.711 108.800 -0.148 0.000 5.446 288 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 288 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 288 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925