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 6gsy_1_B DATA FIRST_RESID 1 DATA SEQUENCE PMILGFWNVR GLTHPIRLLL EYTDSSYEEK RYAMGDAPDY DRSQWLNEKF DATA SEQUENCE KLGLDFPNLP YLIDGSRKIT QSNAIMRYLA RKHHLCGETE EERIRADIVE DATA SEQUENCE NQVMDNRMQL IMLCYNPDFE KQKPEFLKTI PEKMKLYSEF LGKRPWFAGD DATA SEQUENCE KVTYVDFLAY DILDQYHIFE PKCLDAFPNL KDFLARFEGL KKISAYMKSS DATA SEQUENCE RYLSTPIFSK LAQWSNK 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.356 177.300 0.094 0.000 1.155 1 P CA 0.000 63.140 63.100 0.066 0.000 0.800 1 P CB 0.000 31.729 31.700 0.047 0.000 0.726 2 M N 0.279 119.958 119.600 0.131 0.000 2.242 2 M HA 0.349 4.783 4.480 -0.077 0.000 0.344 2 M C -0.168 176.235 176.300 0.172 0.000 1.140 2 M CA -0.146 55.245 55.300 0.152 0.000 1.160 2 M CB 0.226 32.932 32.600 0.177 0.000 1.491 2 M HN 0.176 nan 8.290 nan 0.000 0.459 3 I N 3.072 123.740 120.570 0.164 0.000 2.378 3 I HA 0.307 4.430 4.170 -0.077 0.000 0.291 3 I C -0.832 175.369 176.117 0.141 0.000 0.992 3 I CA -0.436 60.968 61.300 0.174 0.000 1.154 3 I CB 1.532 39.658 38.000 0.210 0.000 1.315 3 I HN 0.439 nan 8.210 nan 0.000 0.448 4 L N 6.498 127.768 121.223 0.079 0.000 2.272 4 L HA 0.805 5.099 4.340 -0.077 0.000 0.289 4 L C 0.230 176.951 176.870 -0.248 0.000 1.032 4 L CA 0.221 55.019 54.840 -0.070 0.000 0.810 4 L CB 0.804 42.850 42.059 -0.022 0.000 1.205 4 L HN 0.658 nan 8.230 nan 0.000 0.422 5 G N 3.669 112.018 108.800 -0.751 0.000 2.400 5 G HA2 0.671 4.585 3.960 -0.077 0.000 0.333 5 G HA3 0.671 4.585 3.960 -0.077 0.000 0.333 5 G C -1.681 172.973 174.900 -0.410 0.000 1.143 5 G CA -0.278 44.375 45.100 -0.745 0.000 0.914 5 G HN 0.534 nan 8.290 nan 0.000 0.480 6 F N -0.488 119.245 119.950 -0.362 0.000 2.878 6 F HA 0.443 4.926 4.527 -0.075 0.000 0.322 6 F C -1.298 174.339 175.800 -0.273 0.000 1.154 6 F CA -1.619 56.147 58.000 -0.390 0.000 0.896 6 F CB 0.716 39.600 39.000 -0.193 0.000 1.313 6 F HN 0.597 nan 8.300 nan 0.000 0.451 7 W N 2.324 123.062 121.300 -0.936 0.000 2.089 7 W HA 0.192 4.807 4.660 -0.076 0.000 0.355 7 W C 1.007 177.495 176.519 -0.051 0.000 1.305 7 W CA 0.134 57.207 57.345 -0.454 0.000 1.281 7 W CB 0.276 29.366 29.460 -0.616 0.000 1.183 7 W HN 0.574 nan 8.180 nan 0.000 0.604 8 N N 0.332 119.212 118.700 0.300 0.000 2.843 8 N HA 0.213 4.907 4.740 -0.077 0.000 0.284 8 N C -0.736 174.880 175.510 0.177 0.000 1.274 8 N CA -0.420 52.750 53.050 0.200 0.000 1.045 8 N CB -0.218 38.351 38.487 0.137 0.000 1.370 8 N HN 0.235 nan 8.380 nan 0.000 0.525 9 V N -3.521 116.553 119.914 0.266 0.000 3.158 9 V HA 0.436 4.510 4.120 -0.077 0.000 0.311 9 V C 1.271 177.520 176.094 0.259 0.000 1.181 9 V CA -1.176 61.239 62.300 0.193 0.000 1.054 9 V CB 1.862 33.791 31.823 0.177 0.000 1.085 9 V HN 0.144 nan 8.190 nan 0.000 0.446 10 R N 0.693 121.218 120.500 0.041 0.000 2.062 10 R HA 0.212 4.505 4.340 -0.077 0.000 0.231 10 R C 1.515 177.816 176.300 0.001 0.000 1.136 10 R CA 2.038 58.083 56.100 -0.092 0.000 0.948 10 R CB -1.013 29.088 30.300 -0.331 0.000 0.845 10 R HN 1.740 nan 8.270 nan 0.000 0.430 11 G N 0.632 109.488 108.800 0.093 0.000 2.672 11 G HA2 -0.356 3.558 3.960 -0.077 0.000 0.324 11 G HA3 -0.356 3.558 3.960 -0.077 0.000 0.324 11 G C 0.259 175.245 174.900 0.145 0.000 1.286 11 G CA 0.831 46.164 45.100 0.390 0.000 1.004 11 G HN 0.457 nan 8.290 nan 0.000 0.548 12 L N -1.301 119.965 121.223 0.072 0.000 2.872 12 L HA 0.557 4.851 4.340 -0.077 0.000 0.245 12 L C 1.695 178.430 176.870 -0.225 0.000 1.211 12 L CA 1.017 55.842 54.840 -0.025 0.000 1.013 12 L CB -0.446 41.670 42.059 0.095 0.000 1.326 12 L HN 0.354 nan 8.230 nan 0.000 0.525 13 T N -2.741 111.543 114.554 -0.449 0.000 3.060 13 T HA 0.031 4.335 4.350 -0.077 0.000 0.249 13 T C 1.503 176.127 174.700 -0.126 0.000 1.079 13 T CA 0.488 62.324 62.100 -0.439 0.000 1.013 13 T CB -0.217 68.086 68.868 -0.943 0.000 0.975 13 T HN 0.339 nan 8.240 nan 0.000 0.518 14 H N 2.752 121.735 119.070 -0.144 0.000 2.292 14 H HA -0.085 4.428 4.556 -0.071 0.000 0.292 14 H C -0.864 174.510 175.328 0.076 0.000 1.100 14 H CA 1.683 57.724 56.048 -0.011 0.000 1.238 14 H CB -1.127 28.644 29.762 0.015 0.000 1.355 14 H HN 0.255 nan 8.280 nan 0.000 0.484 15 P HA -0.097 nan 4.420 nan 0.000 0.219 15 P C 1.453 178.763 177.300 0.018 0.000 1.146 15 P CA 1.371 64.548 63.100 0.127 0.000 0.808 15 P CB -0.015 31.760 31.700 0.125 0.000 0.779 16 I N -1.049 119.485 120.570 -0.061 0.000 2.233 16 I HA -0.172 3.952 4.170 -0.077 0.000 0.243 16 I C 2.579 178.573 176.117 -0.205 0.000 1.093 16 I CA 1.336 62.551 61.300 -0.141 0.000 1.380 16 I CB -0.416 37.492 38.000 -0.155 0.000 1.067 16 I HN -0.228 nan 8.210 nan 0.000 0.413 17 R N 0.428 120.832 120.500 -0.161 0.000 2.091 17 R HA -0.166 4.128 4.340 -0.077 0.000 0.238 17 R C 2.296 178.431 176.300 -0.276 0.000 1.136 17 R CA 1.506 57.489 56.100 -0.195 0.000 0.959 17 R CB -0.502 29.820 30.300 0.036 0.000 0.856 17 R HN 0.311 nan 8.270 nan 0.000 0.437 18 L N 0.255 121.413 121.223 -0.108 0.000 2.093 18 L HA -0.175 4.119 4.340 -0.077 0.000 0.208 18 L C 2.434 179.332 176.870 0.047 0.000 1.085 18 L CA 1.015 55.879 54.840 0.040 0.000 0.755 18 L CB -0.318 41.932 42.059 0.318 0.000 0.904 18 L HN 0.244 nan 8.230 nan 0.000 0.435 19 L N -0.576 120.551 121.223 -0.160 0.000 2.072 19 L HA -0.186 4.108 4.340 -0.077 0.000 0.205 19 L C 2.510 179.211 176.870 -0.282 0.000 1.079 19 L CA 1.083 55.662 54.840 -0.434 0.000 0.752 19 L CB -0.072 41.640 42.059 -0.578 0.000 0.906 19 L HN 0.250 nan 8.230 nan 0.000 0.436 20 L N -0.523 120.498 121.223 -0.338 0.000 2.013 20 L HA -0.264 4.030 4.340 -0.077 0.000 0.212 20 L C 2.732 179.453 176.870 -0.248 0.000 1.073 20 L CA 1.363 55.962 54.840 -0.402 0.000 0.753 20 L CB -0.628 40.914 42.059 -0.862 0.000 0.890 20 L HN 0.316 nan 8.230 nan 0.000 0.432 21 E N -0.499 119.549 120.200 -0.253 0.000 2.038 21 E HA -0.288 4.016 4.350 -0.077 0.000 0.195 21 E C 2.027 178.582 176.600 -0.075 0.000 1.000 21 E CA 1.729 58.030 56.400 -0.165 0.000 0.803 21 E CB -0.552 28.891 29.700 -0.428 0.000 0.750 21 E HN 0.503 nan 8.360 nan 0.000 0.448 22 Y N 2.222 122.440 120.300 -0.137 0.000 2.165 22 Y HA -0.237 4.301 4.550 -0.020 0.000 0.286 22 Y C 2.511 178.322 175.900 -0.149 0.000 1.155 22 Y CA 2.482 60.529 58.100 -0.088 0.000 1.164 22 Y CB -0.413 38.103 38.460 0.094 0.000 0.978 22 Y HN 0.097 nan 8.280 nan 0.000 0.513 23 T N -2.749 111.672 114.554 -0.222 0.000 3.163 23 T HA -0.034 4.270 4.350 -0.077 0.000 0.260 23 T C 0.700 175.203 174.700 -0.330 0.000 1.156 23 T CA 0.798 62.635 62.100 -0.439 0.000 1.072 23 T CB -0.538 67.856 68.868 -0.790 0.000 0.937 23 T HN 0.460 nan 8.240 nan 0.000 0.528 24 D N 0.728 121.008 120.400 -0.201 0.000 2.723 24 D HA -0.146 4.447 4.640 -0.077 0.000 0.236 24 D C -0.581 175.693 176.300 -0.044 0.000 1.138 24 D CA 0.299 54.237 54.000 -0.102 0.000 0.676 24 D CB -1.643 39.096 40.800 -0.102 0.000 1.069 24 D HN 0.524 nan 8.370 nan 0.000 0.430 25 S N -0.305 115.380 115.700 -0.026 0.000 2.576 25 S HA 0.390 4.813 4.470 -0.077 0.000 0.276 25 S C 0.295 175.010 174.600 0.191 0.000 1.339 25 S CA -0.365 57.882 58.200 0.079 0.000 1.039 25 S CB 1.180 64.412 63.200 0.053 0.000 0.902 25 S HN 0.280 nan 8.310 nan 0.000 0.516 26 S N 3.266 119.060 115.700 0.155 0.000 2.409 26 S HA 0.502 4.926 4.470 -0.077 0.000 0.308 26 S C -0.627 174.082 174.600 0.181 0.000 1.080 26 S CA -0.723 57.545 58.200 0.114 0.000 1.081 26 S CB -0.585 62.658 63.200 0.072 0.000 1.009 26 S HN 0.671 nan 8.310 nan 0.000 0.502 27 Y N 0.013 120.319 120.300 0.010 0.000 2.609 27 Y HA 0.736 5.230 4.550 -0.094 0.000 0.336 27 Y C -0.942 174.967 175.900 0.015 0.000 1.129 27 Y CA -1.355 56.754 58.100 0.016 0.000 1.040 27 Y CB 0.954 39.417 38.460 0.006 0.000 1.310 27 Y HN 0.598 nan 8.280 nan 0.000 0.460 28 E N 1.149 121.367 120.200 0.031 0.000 2.359 28 E HA 0.706 5.010 4.350 -0.077 0.000 0.266 28 E C -1.550 175.121 176.600 0.118 0.000 0.920 28 E CA -1.090 55.273 56.400 -0.062 0.000 0.788 28 E CB 2.992 32.675 29.700 -0.029 0.000 1.279 28 E HN 0.773 nan 8.360 nan 0.000 0.438 29 E N 0.283 120.528 120.200 0.075 0.000 2.312 29 E HA 0.319 4.622 4.350 -0.077 0.000 0.267 29 E C -1.310 175.292 176.600 0.005 0.000 0.894 29 E CA -1.065 55.392 56.400 0.095 0.000 0.773 29 E CB 2.432 32.211 29.700 0.132 0.000 1.241 29 E HN 0.354 nan 8.360 nan 0.000 0.432 30 K N 2.311 122.683 120.400 -0.047 0.000 2.483 30 K HA 0.314 4.588 4.320 -0.077 0.000 0.256 30 K C -0.796 175.658 176.600 -0.243 0.000 0.961 30 K CA -0.503 55.674 56.287 -0.183 0.000 0.873 30 K CB 0.760 33.139 32.500 -0.203 0.000 1.107 30 K HN 0.348 nan 8.250 nan 0.000 0.432 31 R N 4.302 124.687 120.500 -0.191 0.000 2.522 31 R HA 0.151 4.445 4.340 -0.077 0.000 0.290 31 R C -0.838 175.395 176.300 -0.112 0.000 1.216 31 R CA -0.682 55.372 56.100 -0.077 0.000 1.250 31 R CB 0.154 30.470 30.300 0.028 0.000 1.143 31 R HN 0.491 nan 8.270 nan 0.000 0.553 32 Y N 1.012 121.271 120.300 -0.068 0.000 2.712 32 Y HA 0.004 4.508 4.550 -0.078 0.000 0.333 32 Y C 1.088 177.107 175.900 0.199 0.000 1.225 32 Y CA 0.088 58.178 58.100 -0.017 0.000 1.499 32 Y CB 0.415 38.694 38.460 -0.303 0.000 1.288 32 Y HN 0.480 nan 8.280 nan 0.000 0.575 33 A N 4.921 127.951 122.820 0.350 0.000 2.312 33 A HA 0.681 4.954 4.320 -0.077 0.000 0.328 33 A C -0.557 177.256 177.584 0.382 0.000 1.158 33 A CA -0.914 51.302 52.037 0.299 0.000 0.821 33 A CB 0.854 19.945 19.000 0.150 0.000 1.170 33 A HN 0.843 nan 8.150 nan 0.000 0.490 34 M N 2.636 122.367 119.600 0.217 0.000 2.268 34 M HA 0.508 4.942 4.480 -0.077 0.000 0.344 34 M C 0.789 177.100 176.300 0.019 0.000 1.106 34 M CA -0.106 55.239 55.300 0.076 0.000 1.010 34 M CB 1.194 33.681 32.600 -0.189 0.000 1.649 34 M HN 0.888 nan 8.290 nan 0.000 0.443 35 G N 2.660 111.481 108.800 0.035 0.000 2.466 35 G HA2 0.254 4.168 3.960 -0.077 0.000 0.279 35 G HA3 0.254 4.168 3.960 -0.077 0.000 0.279 35 G C -0.738 174.061 174.900 -0.169 0.000 1.410 35 G CA 0.049 45.131 45.100 -0.029 0.000 1.065 35 G HN 0.851 nan 8.290 nan 0.000 0.547 36 D N -3.036 117.223 120.400 -0.234 0.000 2.744 36 D HA 0.528 5.121 4.640 -0.077 0.000 0.304 36 D C 0.146 176.261 176.300 -0.309 0.000 1.179 36 D CA -0.066 53.581 54.000 -0.589 0.000 1.024 36 D CB 0.617 40.998 40.800 -0.699 0.000 1.453 36 D HN 0.750 nan 8.370 nan 0.000 0.529 37 A N 0.234 122.805 122.820 -0.416 0.000 2.622 37 A HA 0.181 4.455 4.320 -0.077 0.000 0.236 37 A C -1.607 175.998 177.584 0.035 0.000 1.003 37 A CA 0.219 52.286 52.037 0.050 0.000 0.781 37 A CB -0.641 18.390 19.000 0.051 0.000 0.902 37 A HN 0.624 nan 8.150 nan 0.000 0.496 38 P HA -0.021 nan 4.420 nan 0.000 0.209 38 P C 0.495 177.922 177.300 0.212 0.000 1.201 38 P CA 0.986 64.168 63.100 0.138 0.000 0.911 38 P CB -0.277 31.466 31.700 0.072 0.000 0.758 39 D N -0.866 119.611 120.400 0.128 0.000 2.478 39 D HA -0.199 4.394 4.640 -0.077 0.000 0.260 39 D C -0.533 175.872 176.300 0.175 0.000 1.291 39 D CA -0.016 54.052 54.000 0.113 0.000 1.008 39 D CB -1.975 38.866 40.800 0.068 0.000 0.970 39 D HN 0.147 nan 8.370 nan 0.000 0.491 40 Y N 0.731 121.013 120.300 -0.031 0.000 2.421 40 Y HA -0.153 4.351 4.550 -0.078 0.000 0.424 40 Y C 0.936 176.815 175.900 -0.035 0.000 1.157 40 Y CA -0.179 57.894 58.100 -0.046 0.000 1.624 40 Y CB -1.231 37.181 38.460 -0.081 0.000 1.127 40 Y HN 0.142 nan 8.280 nan 0.000 0.443 41 D N 2.896 123.365 120.400 0.116 0.000 2.382 41 D HA 0.165 4.759 4.640 -0.077 0.000 0.245 41 D C 0.610 176.991 176.300 0.134 0.000 1.120 41 D CA -0.116 53.945 54.000 0.102 0.000 0.890 41 D CB 0.650 41.499 40.800 0.081 0.000 1.201 41 D HN 0.565 nan 8.370 nan 0.000 0.433 42 R N 1.669 122.275 120.500 0.176 0.000 2.549 42 R HA 0.068 4.362 4.340 -0.077 0.000 0.344 42 R C 1.793 178.271 176.300 0.298 0.000 0.979 42 R CA 0.174 56.464 56.100 0.317 0.000 1.140 42 R CB 0.059 30.564 30.300 0.342 0.000 1.377 42 R HN 0.470 nan 8.270 nan 0.000 0.541 43 S N 1.481 117.296 115.700 0.191 0.000 2.389 43 S HA -0.333 4.091 4.470 -0.077 0.000 0.231 43 S C 1.930 176.633 174.600 0.171 0.000 1.052 43 S CA 1.361 59.644 58.200 0.140 0.000 1.053 43 S CB -0.231 63.032 63.200 0.104 0.000 0.886 43 S HN 0.356 nan 8.310 nan 0.000 0.456 44 Q N -0.466 119.484 119.800 0.250 0.000 2.133 44 Q HA -0.179 4.115 4.340 -0.077 0.000 0.208 44 Q C 1.947 178.199 176.000 0.420 0.000 0.991 44 Q CA 2.006 58.004 55.803 0.323 0.000 0.867 44 Q CB -0.255 28.718 28.738 0.392 0.000 0.911 44 Q HN 0.932 nan 8.270 nan 0.000 0.417 45 W N 0.118 121.484 121.300 0.109 0.000 2.526 45 W HA -0.047 4.567 4.660 -0.076 0.000 0.294 45 W C 1.396 177.822 176.519 -0.155 0.000 1.181 45 W CA 0.357 57.554 57.345 -0.247 0.000 1.373 45 W CB -0.088 28.997 29.460 -0.625 0.000 1.112 45 W HN 0.083 nan 8.180 nan 0.000 0.545 46 L N 1.313 122.382 121.223 -0.257 0.000 2.093 46 L HA -0.231 4.062 4.340 -0.077 0.000 0.208 46 L C 2.025 178.713 176.870 -0.303 0.000 1.085 46 L CA 1.608 56.204 54.840 -0.406 0.000 0.755 46 L CB -1.075 40.917 42.059 -0.112 0.000 0.904 46 L HN 0.094 nan 8.230 nan 0.000 0.435 47 N N 0.187 118.808 118.700 -0.132 0.000 2.348 47 N HA -0.211 4.482 4.740 -0.077 0.000 0.185 47 N C 1.020 176.456 175.510 -0.122 0.000 1.019 47 N CA 1.319 54.324 53.050 -0.074 0.000 0.880 47 N CB 0.069 38.559 38.487 0.004 0.000 0.965 47 N HN 0.593 nan 8.380 nan 0.000 0.437 48 E N 0.338 120.409 120.200 -0.215 0.000 2.601 48 E HA 0.079 4.383 4.350 -0.077 0.000 0.219 48 E C 1.265 177.577 176.600 -0.479 0.000 0.964 48 E CA -0.245 56.028 56.400 -0.213 0.000 1.050 48 E CB 0.209 29.884 29.700 -0.041 0.000 1.068 48 E HN 0.123 nan 8.360 nan 0.000 0.496 49 K N 1.199 121.049 120.400 -0.917 0.000 2.034 49 K HA -0.154 4.120 4.320 -0.077 0.000 0.214 49 K C 0.639 176.642 176.600 -0.994 0.000 1.051 49 K CA 1.778 57.154 56.287 -1.519 0.000 0.931 49 K CB -0.154 31.205 32.500 -1.901 0.000 0.715 49 K HN 0.143 nan 8.250 nan 0.000 0.446 50 F N 0.804 120.543 119.950 -0.352 0.000 2.692 50 F HA 0.154 4.635 4.527 -0.076 0.000 0.303 50 F C 1.190 176.889 175.800 -0.169 0.000 1.114 50 F CA 0.063 57.934 58.000 -0.215 0.000 1.361 50 F CB 0.539 39.438 39.000 -0.169 0.000 1.063 50 F HN -0.073 nan 8.300 nan 0.000 0.550 51 K N 0.177 120.523 120.400 -0.091 0.000 2.353 51 K HA 0.289 4.562 4.320 -0.077 0.000 0.195 51 K C 1.291 177.838 176.600 -0.087 0.000 1.031 51 K CA 0.413 56.661 56.287 -0.066 0.000 1.079 51 K CB 0.284 32.750 32.500 -0.058 0.000 0.857 51 K HN 0.382 nan 8.250 nan 0.000 0.535 52 L N -0.120 121.020 121.223 -0.139 0.000 2.567 52 L HA 0.268 4.562 4.340 -0.077 0.000 0.225 52 L C 0.871 177.671 176.870 -0.117 0.000 1.119 52 L CA 0.298 55.047 54.840 -0.151 0.000 0.871 52 L CB -0.252 41.638 42.059 -0.282 0.000 1.036 52 L HN 0.241 nan 8.230 nan 0.000 0.459 53 G N 1.350 110.099 108.800 -0.086 0.000 2.182 53 G HA2 -0.243 3.670 3.960 -0.077 0.000 0.248 53 G HA3 -0.243 3.670 3.960 -0.077 0.000 0.248 53 G C -0.085 174.778 174.900 -0.063 0.000 1.042 53 G CA -0.293 44.771 45.100 -0.061 0.000 0.775 53 G HN 0.213 nan 8.290 nan 0.000 0.501 54 L N 0.271 121.454 121.223 -0.067 0.000 2.305 54 L HA 0.342 4.636 4.340 -0.077 0.000 0.281 54 L C 1.381 178.230 176.870 -0.035 0.000 1.085 54 L CA -1.047 53.772 54.840 -0.036 0.000 0.813 54 L CB 0.749 42.794 42.059 -0.023 0.000 1.157 54 L HN 0.017 nan 8.230 nan 0.000 0.436 55 D N 2.570 122.938 120.400 -0.054 0.000 2.092 55 D HA -0.161 4.432 4.640 -0.077 0.000 0.193 55 D C 0.175 176.260 176.300 -0.359 0.000 0.994 55 D CA 2.117 55.978 54.000 -0.232 0.000 0.828 55 D CB 0.047 40.721 40.800 -0.210 0.000 0.963 55 D HN 0.291 nan 8.370 nan 0.000 0.450 56 F N 0.360 120.343 119.950 0.054 0.000 2.564 56 F HA 0.339 4.819 4.527 -0.078 0.000 0.361 56 F C -2.315 173.537 175.800 0.087 0.000 1.161 56 F CA -2.389 55.656 58.000 0.076 0.000 1.198 56 F CB 1.272 40.311 39.000 0.066 0.000 1.424 56 F HN -0.359 nan 8.300 nan 0.000 0.517 57 P HA -0.021 nan 4.420 nan 0.000 0.259 57 P C -0.178 177.277 177.300 0.258 0.000 1.163 57 P CA 0.817 64.007 63.100 0.150 0.000 0.760 57 P CB 0.412 32.046 31.700 -0.109 0.000 0.762 58 N N 2.301 121.203 118.700 0.337 0.000 3.348 58 N HA 0.335 5.029 4.740 -0.077 0.000 0.233 58 N C -2.035 173.492 175.510 0.027 0.000 1.440 58 N CA -0.542 52.656 53.050 0.247 0.000 0.887 58 N CB 0.772 39.365 38.487 0.177 0.000 1.410 58 N HN 0.067 nan 8.380 nan 0.000 0.502 59 L N 2.247 123.356 121.223 -0.190 0.000 2.325 59 L HA 0.596 4.890 4.340 -0.077 0.000 0.281 59 L C -2.041 174.910 176.870 0.136 0.000 1.004 59 L CA -1.413 53.226 54.840 -0.335 0.000 0.823 59 L CB 2.171 43.635 42.059 -0.991 0.000 1.236 59 L HN 0.420 nan 8.230 nan 0.000 0.415 60 P HA 0.304 nan 4.420 nan 0.000 0.285 60 P C -1.774 175.529 177.300 0.005 0.000 1.269 60 P CA -0.426 62.702 63.100 0.047 0.000 0.844 60 P CB 1.431 33.107 31.700 -0.040 0.000 1.094 61 Y N 0.123 120.414 120.300 -0.015 0.000 2.524 61 Y HA 0.777 5.281 4.550 -0.077 0.000 0.344 61 Y C -1.549 174.359 175.900 0.014 0.000 1.012 61 Y CA -1.839 56.265 58.100 0.006 0.000 1.068 61 Y CB 1.177 39.656 38.460 0.032 0.000 1.249 61 Y HN 0.180 nan 8.280 nan 0.000 0.468 62 L N 4.074 125.413 121.223 0.193 0.000 2.376 62 L HA 0.601 4.895 4.340 -0.077 0.000 0.275 62 L C -1.411 175.537 176.870 0.130 0.000 0.987 62 L CA -0.554 54.360 54.840 0.122 0.000 0.828 62 L CB 1.367 43.452 42.059 0.044 0.000 1.249 62 L HN 0.749 nan 8.230 nan 0.000 0.409 63 I N 3.864 124.535 120.570 0.169 0.000 2.330 63 I HA 0.337 4.461 4.170 -0.077 0.000 0.289 63 I C -0.922 175.244 176.117 0.082 0.000 1.001 63 I CA -0.386 60.977 61.300 0.106 0.000 1.193 63 I CB 1.550 39.636 38.000 0.144 0.000 1.345 63 I HN 0.517 nan 8.210 nan 0.000 0.461 64 D N 5.835 126.263 120.400 0.045 0.000 2.378 64 D HA 0.466 5.059 4.640 -0.077 0.000 0.265 64 D C 0.550 176.886 176.300 0.060 0.000 1.229 64 D CA 0.390 54.441 54.000 0.086 0.000 0.914 64 D CB 0.862 41.756 40.800 0.157 0.000 1.140 64 D HN 0.803 nan 8.370 nan 0.000 0.516 65 G N 2.965 111.798 108.800 0.055 0.000 2.595 65 G HA2 -0.355 3.559 3.960 -0.077 0.000 0.297 65 G HA3 -0.355 3.559 3.960 -0.077 0.000 0.297 65 G C 1.102 176.014 174.900 0.021 0.000 1.181 65 G CA 0.731 45.854 45.100 0.039 0.000 0.963 65 G HN 1.063 nan 8.290 nan 0.000 0.541 66 S N 0.904 116.612 115.700 0.013 0.000 2.548 66 S HA 0.318 4.741 4.470 -0.077 0.000 0.215 66 S C 0.957 175.545 174.600 -0.021 0.000 0.976 66 S CA 0.485 58.684 58.200 -0.001 0.000 0.908 66 S CB 0.226 63.428 63.200 0.003 0.000 0.781 66 S HN 0.683 nan 8.310 nan 0.000 0.519 67 R N 2.433 122.912 120.500 -0.035 0.000 2.221 67 R HA 0.399 4.693 4.340 -0.077 0.000 0.327 67 R C -0.707 175.524 176.300 -0.114 0.000 1.033 67 R CA 0.060 56.097 56.100 -0.105 0.000 0.887 67 R CB 0.639 30.821 30.300 -0.198 0.000 1.057 67 R HN 0.366 nan 8.270 nan 0.000 0.455 68 K N 3.842 124.185 120.400 -0.095 0.000 2.425 68 K HA 0.382 4.655 4.320 -0.077 0.000 0.259 68 K C -0.487 176.074 176.600 -0.065 0.000 0.978 68 K CA -0.822 55.431 56.287 -0.056 0.000 0.883 68 K CB 1.326 33.806 32.500 -0.033 0.000 1.110 68 K HN 0.195 nan 8.250 nan 0.000 0.436 69 I N 1.829 122.358 120.570 -0.069 0.000 2.460 69 I HA 0.323 4.447 4.170 -0.077 0.000 0.298 69 I C 0.658 176.810 176.117 0.058 0.000 0.989 69 I CA -0.850 60.421 61.300 -0.048 0.000 1.173 69 I CB 1.418 39.327 38.000 -0.152 0.000 1.338 69 I HN 0.616 nan 8.210 nan 0.000 0.456 70 T N 1.680 116.283 114.554 0.082 0.000 2.916 70 T HA 0.739 5.043 4.350 -0.077 0.000 0.292 70 T C -1.037 173.701 174.700 0.063 0.000 1.064 70 T CA -0.697 61.469 62.100 0.111 0.000 1.011 70 T CB 2.022 70.991 68.868 0.168 0.000 1.152 70 T HN 0.477 nan 8.240 nan 0.000 0.510 71 Q N 0.713 120.546 119.800 0.054 0.000 2.142 71 Q HA -0.118 4.176 4.340 -0.077 0.000 0.287 71 Q C 1.212 177.221 176.000 0.015 0.000 0.950 71 Q CA 0.642 56.459 55.803 0.024 0.000 0.589 71 Q CB -1.756 26.977 28.738 -0.008 0.000 0.715 71 Q HN 1.280 nan 8.270 nan 0.000 0.321 72 S N 1.266 116.974 115.700 0.014 0.000 2.399 72 S HA -0.299 4.125 4.470 -0.077 0.000 0.235 72 S C 1.272 175.872 174.600 0.000 0.000 1.063 72 S CA 1.808 60.004 58.200 -0.006 0.000 1.070 72 S CB -0.028 63.163 63.200 -0.016 0.000 0.904 72 S HN 0.632 nan 8.310 nan 0.000 0.456 73 N N 2.546 121.253 118.700 0.013 0.000 2.106 73 N HA 0.075 4.769 4.740 -0.077 0.000 0.188 73 N C 2.118 177.621 175.510 -0.012 0.000 1.029 73 N CA 1.573 54.636 53.050 0.021 0.000 0.848 73 N CB -1.058 37.452 38.487 0.039 0.000 1.007 73 N HN 0.627 nan 8.380 nan 0.000 0.423 74 A N 1.334 124.148 122.820 -0.010 0.000 1.933 74 A HA -0.077 4.197 4.320 -0.077 0.000 0.218 74 A C 2.341 179.928 177.584 0.005 0.000 1.175 74 A CA 0.904 52.934 52.037 -0.012 0.000 0.628 74 A CB -0.701 18.296 19.000 -0.004 0.000 0.814 74 A HN 0.229 nan 8.150 nan 0.000 0.444 75 I N -0.330 120.243 120.570 0.006 0.000 2.163 75 I HA -0.339 3.784 4.170 -0.077 0.000 0.243 75 I C 2.712 178.837 176.117 0.013 0.000 1.085 75 I CA 1.550 62.869 61.300 0.031 0.000 1.347 75 I CB -0.431 37.570 38.000 0.002 0.000 1.044 75 I HN 0.309 nan 8.210 nan 0.000 0.408 76 M N 0.216 119.782 119.600 -0.057 0.000 2.080 76 M HA -0.207 4.227 4.480 -0.077 0.000 0.260 76 M C 2.460 178.567 176.300 -0.322 0.000 1.068 76 M CA 1.874 57.088 55.300 -0.143 0.000 1.109 76 M CB -1.323 31.247 32.600 -0.050 0.000 1.342 76 M HN 0.221 nan 8.290 nan 0.000 0.405 77 R N -0.913 119.370 120.500 -0.360 0.000 2.120 77 R HA -0.190 4.103 4.340 -0.077 0.000 0.234 77 R C 2.248 178.385 176.300 -0.271 0.000 1.123 77 R CA 1.506 57.320 56.100 -0.476 0.000 0.975 77 R CB -0.655 29.462 30.300 -0.305 0.000 0.866 77 R HN 0.347 nan 8.270 nan 0.000 0.446 78 Y N 1.601 121.772 120.300 -0.214 0.000 2.097 78 Y HA -0.206 4.304 4.550 -0.067 0.000 0.282 78 Y C 1.929 177.744 175.900 -0.141 0.000 1.152 78 Y CA 1.515 59.528 58.100 -0.146 0.000 1.136 78 Y CB -0.407 37.995 38.460 -0.096 0.000 0.975 78 Y HN -0.064 nan 8.280 nan 0.000 0.498 79 L N -0.349 120.701 121.223 -0.288 0.000 2.131 79 L HA -0.214 4.079 4.340 -0.077 0.000 0.210 79 L C 2.685 179.423 176.870 -0.220 0.000 1.092 79 L CA 1.109 55.791 54.840 -0.263 0.000 0.759 79 L CB -0.930 41.059 42.059 -0.117 0.000 0.903 79 L HN 0.397 nan 8.230 nan 0.000 0.435 80 A N -0.187 122.468 122.820 -0.275 0.000 1.929 80 A HA -0.160 4.114 4.320 -0.077 0.000 0.216 80 A C 2.397 179.847 177.584 -0.223 0.000 1.176 80 A CA 1.088 52.999 52.037 -0.211 0.000 0.628 80 A CB -0.335 18.475 19.000 -0.316 0.000 0.816 80 A HN 0.274 nan 8.150 nan 0.000 0.444 81 R N -0.541 119.772 120.500 -0.311 0.000 2.062 81 R HA -0.085 4.209 4.340 -0.077 0.000 0.229 81 R C 2.322 178.348 176.300 -0.457 0.000 1.128 81 R CA 1.503 57.396 56.100 -0.346 0.000 0.960 81 R CB -0.257 29.882 30.300 -0.268 0.000 0.855 81 R HN 0.560 nan 8.270 nan 0.000 0.432 82 K N -0.121 119.970 120.400 -0.516 0.000 2.089 82 K HA -0.196 4.077 4.320 -0.077 0.000 0.210 82 K C 0.960 177.202 176.600 -0.597 0.000 1.048 82 K CA 1.595 57.521 56.287 -0.601 0.000 0.926 82 K CB 0.033 32.063 32.500 -0.783 0.000 0.714 82 K HN 0.363 nan 8.250 nan 0.000 0.448 83 H N -1.518 117.459 119.070 -0.155 0.000 2.674 83 H HA 0.107 4.620 4.556 -0.072 0.000 0.274 83 H C -0.593 174.810 175.328 0.126 0.000 1.121 83 H CA -0.035 56.020 56.048 0.011 0.000 1.132 83 H CB 0.352 30.100 29.762 -0.023 0.000 1.606 83 H HN 0.318 nan 8.280 nan 0.000 0.558 84 H N 0.407 119.489 119.070 0.020 0.000 2.756 84 H HA -0.133 4.369 4.556 -0.090 0.000 0.315 84 H C 0.050 175.421 175.328 0.071 0.000 1.210 84 H CA 0.356 56.424 56.048 0.034 0.000 1.150 84 H CB -1.728 28.051 29.762 0.028 0.000 1.463 84 H HN 0.354 nan 8.280 nan 0.000 0.427 85 L N 0.367 121.656 121.223 0.110 0.000 3.108 85 L HA 0.240 4.534 4.340 -0.077 0.000 0.251 85 L C 0.504 177.483 176.870 0.182 0.000 1.315 85 L CA -0.005 54.917 54.840 0.137 0.000 1.048 85 L CB 0.641 42.767 42.059 0.112 0.000 1.432 85 L HN 0.213 nan 8.230 nan 0.000 0.543 86 C N -0.387 119.002 119.300 0.147 0.000 2.486 86 C HA 0.721 5.135 4.460 -0.077 0.000 0.348 86 C C 1.239 176.320 174.990 0.152 0.000 1.203 86 C CA -0.831 58.297 59.018 0.183 0.000 1.911 86 C CB 1.494 29.290 27.740 0.093 0.000 2.340 86 C HN 0.596 nan 8.230 nan 0.000 0.511 87 G N 0.394 109.284 108.800 0.151 0.000 2.491 87 G HA2 0.350 4.264 3.960 -0.077 0.000 0.242 87 G HA3 0.350 4.264 3.960 -0.077 0.000 0.242 87 G C 0.468 175.430 174.900 0.102 0.000 1.266 87 G CA -0.042 45.130 45.100 0.119 0.000 0.844 87 G HN 0.951 nan 8.290 nan 0.000 0.571 88 E N -0.596 119.659 120.200 0.092 0.000 2.498 88 E HA 0.157 4.461 4.350 -0.077 0.000 0.203 88 E C 0.636 177.277 176.600 0.068 0.000 1.013 88 E CA 0.076 56.524 56.400 0.080 0.000 0.927 88 E CB 0.319 30.067 29.700 0.079 0.000 1.012 88 E HN 0.456 nan 8.360 nan 0.000 0.482 89 T N -2.751 111.843 114.554 0.067 0.000 2.865 89 T HA 0.257 4.561 4.350 -0.077 0.000 0.294 89 T C 0.626 175.361 174.700 0.058 0.000 1.119 89 T CA -0.644 61.489 62.100 0.056 0.000 1.007 89 T CB 1.880 70.780 68.868 0.052 0.000 1.225 89 T HN -0.104 nan 8.240 nan 0.000 0.515 90 E N 0.601 120.832 120.200 0.050 0.000 2.058 90 E HA -0.205 4.099 4.350 -0.077 0.000 0.194 90 E C 1.853 178.489 176.600 0.059 0.000 0.997 90 E CA 2.150 58.581 56.400 0.052 0.000 0.801 90 E CB -0.276 29.450 29.700 0.043 0.000 0.746 90 E HN 0.809 nan 8.360 nan 0.000 0.450 91 E N -0.101 120.132 120.200 0.055 0.000 2.118 91 E HA -0.256 4.048 4.350 -0.077 0.000 0.195 91 E C 1.884 178.528 176.600 0.073 0.000 0.992 91 E CA 1.429 57.864 56.400 0.058 0.000 0.804 91 E CB -0.053 29.672 29.700 0.042 0.000 0.741 91 E HN 0.407 nan 8.360 nan 0.000 0.458 92 E N -0.112 120.133 120.200 0.074 0.000 2.072 92 E HA -0.125 4.179 4.350 -0.077 0.000 0.190 92 E C 2.294 178.955 176.600 0.102 0.000 0.982 92 E CA 0.657 57.111 56.400 0.091 0.000 0.803 92 E CB 0.040 29.794 29.700 0.090 0.000 0.755 92 E HN 0.166 nan 8.360 nan 0.000 0.453 93 R N 0.390 120.946 120.500 0.093 0.000 2.091 93 R HA -0.130 4.164 4.340 -0.077 0.000 0.238 93 R C 2.360 178.719 176.300 0.098 0.000 1.136 93 R CA 1.152 57.310 56.100 0.098 0.000 0.959 93 R CB -0.322 30.029 30.300 0.086 0.000 0.856 93 R HN 0.214 nan 8.270 nan 0.000 0.437 94 I N 0.433 121.059 120.570 0.094 0.000 2.202 94 I HA -0.270 3.854 4.170 -0.077 0.000 0.242 94 I C 2.419 178.614 176.117 0.131 0.000 1.091 94 I CA 1.371 62.728 61.300 0.095 0.000 1.368 94 I CB -0.208 37.843 38.000 0.085 0.000 1.058 94 I HN 0.131 nan 8.210 nan 0.000 0.410 95 R N 0.827 121.436 120.500 0.182 0.000 2.081 95 R HA -0.126 4.168 4.340 -0.077 0.000 0.235 95 R C 2.463 178.903 176.300 0.235 0.000 1.131 95 R CA 1.447 57.742 56.100 0.325 0.000 0.960 95 R CB -0.594 29.905 30.300 0.331 0.000 0.856 95 R HN 0.357 nan 8.270 nan 0.000 0.436 96 A N 1.964 124.865 122.820 0.135 0.000 1.865 96 A HA -0.221 4.053 4.320 -0.077 0.000 0.217 96 A C 1.639 179.236 177.584 0.021 0.000 1.191 96 A CA 1.931 53.984 52.037 0.028 0.000 0.623 96 A CB -0.518 18.485 19.000 0.005 0.000 0.826 96 A HN 0.197 nan 8.150 nan 0.000 0.444 97 D N 0.199 120.640 120.400 0.068 0.000 2.116 97 D HA -0.166 4.428 4.640 -0.077 0.000 0.193 97 D C 1.934 178.245 176.300 0.018 0.000 0.998 97 D CA 1.536 55.573 54.000 0.062 0.000 0.836 97 D CB -0.456 40.384 40.800 0.066 0.000 0.951 97 D HN 0.565 nan 8.370 nan 0.000 0.449 98 I N 0.659 121.225 120.570 -0.007 0.000 2.142 98 I HA -0.229 3.895 4.170 -0.077 0.000 0.240 98 I C 2.564 178.605 176.117 -0.128 0.000 1.078 98 I CA 0.692 61.943 61.300 -0.083 0.000 1.343 98 I CB -0.490 37.422 38.000 -0.147 0.000 1.046 98 I HN -0.114 nan 8.210 nan 0.000 0.405 99 V N 1.031 120.869 119.914 -0.126 0.000 2.282 99 V HA -0.339 3.734 4.120 -0.077 0.000 0.249 99 V C 2.565 178.609 176.094 -0.084 0.000 1.057 99 V CA 2.304 64.528 62.300 -0.126 0.000 1.032 99 V CB -0.808 30.980 31.823 -0.059 0.000 0.645 99 V HN 0.525 nan 8.190 nan 0.000 0.447 100 E N 0.402 120.564 120.200 -0.063 0.000 2.065 100 E HA -0.295 4.008 4.350 -0.077 0.000 0.201 100 E C 2.094 178.699 176.600 0.008 0.000 1.016 100 E CA 1.938 58.331 56.400 -0.012 0.000 0.818 100 E CB -0.181 29.558 29.700 0.065 0.000 0.749 100 E HN 0.673 nan 8.360 nan 0.000 0.453 101 N N 0.221 118.921 118.700 0.000 0.000 2.142 101 N HA -0.189 4.505 4.740 -0.077 0.000 0.186 101 N C 1.980 177.485 175.510 -0.008 0.000 1.023 101 N CA 1.206 54.255 53.050 -0.001 0.000 0.852 101 N CB -0.374 38.109 38.487 -0.006 0.000 0.998 101 N HN 0.189 nan 8.380 nan 0.000 0.424 102 Q N 1.509 121.289 119.800 -0.033 0.000 2.077 102 Q HA -0.094 4.200 4.340 -0.077 0.000 0.206 102 Q C 2.040 178.075 176.000 0.059 0.000 0.989 102 Q CA 1.371 57.160 55.803 -0.024 0.000 0.853 102 Q CB -0.409 28.258 28.738 -0.118 0.000 0.907 102 Q HN 0.127 nan 8.270 nan 0.000 0.418 103 V N 0.332 120.278 119.914 0.054 0.000 2.252 103 V HA -0.331 3.743 4.120 -0.077 0.000 0.249 103 V C 2.333 178.442 176.094 0.025 0.000 1.056 103 V CA 2.119 64.436 62.300 0.029 0.000 1.022 103 V CB -0.736 31.061 31.823 -0.044 0.000 0.641 103 V HN 0.476 nan 8.190 nan 0.000 0.445 104 M N 0.528 120.145 119.600 0.028 0.000 2.108 104 M HA -0.186 4.248 4.480 -0.077 0.000 0.261 104 M C 1.672 178.003 176.300 0.052 0.000 1.066 104 M CA 1.886 57.209 55.300 0.039 0.000 1.107 104 M CB -0.792 31.829 32.600 0.035 0.000 1.356 104 M HN 0.353 nan 8.290 nan 0.000 0.406 105 D N -0.024 120.406 120.400 0.050 0.000 2.084 105 D HA -0.160 4.433 4.640 -0.077 0.000 0.194 105 D C 1.692 178.053 176.300 0.103 0.000 0.990 105 D CA 1.530 55.566 54.000 0.061 0.000 0.826 105 D CB -0.711 40.117 40.800 0.046 0.000 0.971 105 D HN 0.524 nan 8.370 nan 0.000 0.453 106 N N 0.842 119.620 118.700 0.130 0.000 2.142 106 N HA -0.160 4.534 4.740 -0.077 0.000 0.186 106 N C 1.940 177.536 175.510 0.142 0.000 1.023 106 N CA 0.574 53.750 53.050 0.210 0.000 0.852 106 N CB -0.132 38.542 38.487 0.311 0.000 0.998 106 N HN 0.194 nan 8.380 nan 0.000 0.424 107 R N 1.009 121.544 120.500 0.058 0.000 2.083 107 R HA -0.030 4.264 4.340 -0.077 0.000 0.237 107 R C 2.261 178.649 176.300 0.146 0.000 1.137 107 R CA 1.401 57.547 56.100 0.076 0.000 0.951 107 R CB -0.025 30.313 30.300 0.064 0.000 0.851 107 R HN 0.082 nan 8.270 nan 0.000 0.434 108 M N 0.398 120.064 119.600 0.110 0.000 2.200 108 M HA -0.119 4.315 4.480 -0.077 0.000 0.265 108 M C 2.154 178.498 176.300 0.074 0.000 1.066 108 M CA 1.579 56.930 55.300 0.086 0.000 1.127 108 M CB -0.844 31.787 32.600 0.052 0.000 1.379 108 M HN 0.277 nan 8.290 nan 0.000 0.420 109 Q N 0.455 120.305 119.800 0.083 0.000 2.077 109 Q HA -0.211 4.083 4.340 -0.077 0.000 0.206 109 Q C 2.173 178.145 176.000 -0.046 0.000 0.989 109 Q CA 1.371 57.166 55.803 -0.013 0.000 0.853 109 Q CB -0.508 28.276 28.738 0.076 0.000 0.907 109 Q HN 0.304 nan 8.270 nan 0.000 0.418 110 L N 0.826 122.199 121.223 0.250 0.000 2.012 110 L HA -0.186 4.107 4.340 -0.077 0.000 0.210 110 L C 2.043 179.102 176.870 0.314 0.000 1.073 110 L CA 1.637 56.725 54.840 0.413 0.000 0.748 110 L CB -0.279 42.103 42.059 0.539 0.000 0.891 110 L HN 0.229 nan 8.230 nan 0.000 0.431 111 I N -2.207 118.512 120.570 0.249 0.000 2.252 111 I HA -0.287 3.836 4.170 -0.077 0.000 0.245 111 I C 2.386 178.545 176.117 0.070 0.000 1.102 111 I CA 0.733 62.096 61.300 0.105 0.000 1.385 111 I CB -0.552 37.383 38.000 -0.109 0.000 1.064 111 I HN 0.258 nan 8.210 nan 0.000 0.414 112 M N 0.764 120.380 119.600 0.027 0.000 2.089 112 M HA -0.231 4.203 4.480 -0.077 0.000 0.257 112 M C 2.474 178.781 176.300 0.013 0.000 1.071 112 M CA 1.984 57.280 55.300 -0.007 0.000 1.096 112 M CB -1.216 31.341 32.600 -0.071 0.000 1.330 112 M HN 0.317 nan 8.290 nan 0.000 0.403 113 L N -0.242 120.963 121.223 -0.030 0.000 2.083 113 L HA -0.163 4.131 4.340 -0.077 0.000 0.209 113 L C 2.290 179.339 176.870 0.298 0.000 1.083 113 L CA 1.767 56.659 54.840 0.086 0.000 0.752 113 L CB -0.631 41.452 42.059 0.040 0.000 0.899 113 L HN 0.336 nan 8.230 nan 0.000 0.433 114 C N -1.418 118.038 119.300 0.261 0.000 2.576 114 C HA 0.051 4.465 4.460 -0.077 0.000 0.281 114 C C 0.832 175.834 174.990 0.020 0.000 1.292 114 C CA -0.480 58.662 59.018 0.207 0.000 1.697 114 C CB -1.170 26.752 27.740 0.304 0.000 2.109 114 C HN 0.395 nan 8.230 nan 0.000 0.497 115 Y N 2.975 123.300 120.300 0.041 0.000 2.436 115 Y HA 0.454 4.958 4.550 -0.078 0.000 0.343 115 Y C 0.512 176.412 175.900 -0.000 0.000 1.008 115 Y CA 0.199 58.281 58.100 -0.030 0.000 1.241 115 Y CB -0.201 38.195 38.460 -0.106 0.000 1.153 115 Y HN 0.445 nan 8.280 nan 0.000 0.521 116 N N 2.804 121.599 118.700 0.158 0.000 3.428 116 N HA 0.238 4.932 4.740 -0.077 0.000 0.332 116 N C -2.500 173.073 175.510 0.104 0.000 1.452 116 N CA -0.836 52.283 53.050 0.115 0.000 0.865 116 N CB 0.543 39.099 38.487 0.114 0.000 1.871 116 N HN 0.283 nan 8.380 nan 0.000 0.474 117 P HA 0.382 nan 4.420 nan 0.000 0.211 117 P C -0.892 176.478 177.300 0.117 0.000 1.150 117 P CA 0.933 64.083 63.100 0.084 0.000 0.896 117 P CB 0.287 32.020 31.700 0.055 0.000 0.764 118 D N -0.255 120.218 120.400 0.122 0.000 2.683 118 D HA 0.117 4.711 4.640 -0.077 0.000 0.309 118 D C 0.498 176.896 176.300 0.164 0.000 1.238 118 D CA -0.526 53.556 54.000 0.136 0.000 0.936 118 D CB -0.557 40.293 40.800 0.084 0.000 1.001 118 D HN 0.014 nan 8.370 nan 0.000 0.505 119 F N 1.438 121.429 119.950 0.069 0.000 2.257 119 F HA -0.263 4.218 4.527 -0.077 0.000 0.302 119 F C 1.503 177.370 175.800 0.111 0.000 1.056 119 F CA 1.661 59.719 58.000 0.097 0.000 1.353 119 F CB 0.469 39.533 39.000 0.106 0.000 1.064 119 F HN -0.015 nan 8.300 nan 0.000 0.520 120 E N 0.563 120.732 120.200 -0.052 0.000 2.099 120 E HA -0.042 4.262 4.350 -0.077 0.000 0.191 120 E C 1.091 177.643 176.600 -0.080 0.000 0.962 120 E CA 0.413 56.732 56.400 -0.135 0.000 0.826 120 E CB -0.389 29.363 29.700 0.087 0.000 0.788 120 E HN 0.324 nan 8.360 nan 0.000 0.461 121 K N 1.432 121.829 120.400 -0.004 0.000 3.216 121 K HA 0.004 4.277 4.320 -0.077 0.000 0.277 121 K C 0.324 176.917 176.600 -0.011 0.000 1.246 121 K CA 0.401 56.687 56.287 -0.002 0.000 1.227 121 K CB -0.090 32.421 32.500 0.018 0.000 1.487 121 K HN 0.047 nan 8.250 nan 0.000 0.341 122 Q N -0.763 119.010 119.800 -0.045 0.000 1.267 122 Q HA -0.041 4.253 4.340 -0.077 0.000 0.125 122 Q C 0.384 176.337 176.000 -0.078 0.000 0.717 122 Q CA -0.066 55.716 55.803 -0.035 0.000 0.605 122 Q CB 0.149 28.888 28.738 0.002 0.000 1.080 122 Q HN 0.208 nan 8.270 nan 0.000 0.319 123 K N 1.462 121.759 120.400 -0.171 0.000 1.981 123 K HA -0.112 4.162 4.320 -0.077 0.000 0.227 123 K C -1.142 175.339 176.600 -0.198 0.000 1.030 123 K CA 1.640 57.759 56.287 -0.279 0.000 1.042 123 K CB -0.765 31.515 32.500 -0.367 0.000 0.749 123 K HN 0.010 nan 8.250 nan 0.000 0.445 124 P HA -0.280 nan 4.420 nan 0.000 0.214 124 P C 1.006 178.208 177.300 -0.163 0.000 0.989 124 P CA 1.817 64.812 63.100 -0.175 0.000 1.008 124 P CB -0.312 31.317 31.700 -0.118 0.000 0.747 125 E N -1.964 118.180 120.200 -0.094 0.000 2.277 125 E HA -0.263 4.041 4.350 -0.077 0.000 0.216 125 E C 1.627 178.210 176.600 -0.028 0.000 1.068 125 E CA 1.563 57.933 56.400 -0.051 0.000 0.866 125 E CB -0.502 29.190 29.700 -0.013 0.000 0.749 125 E HN 0.300 nan 8.360 nan 0.000 0.465 126 F N -0.564 119.305 119.950 -0.135 0.000 2.727 126 F HA 0.107 4.587 4.527 -0.078 0.000 0.302 126 F C 1.245 176.919 175.800 -0.209 0.000 1.097 126 F CA -0.075 57.845 58.000 -0.134 0.000 1.330 126 F CB 0.373 39.324 39.000 -0.082 0.000 1.084 126 F HN -0.068 nan 8.300 nan 0.000 0.578 127 L N 0.834 121.717 121.223 -0.568 0.000 2.127 127 L HA -0.013 4.281 4.340 -0.077 0.000 0.203 127 L C 2.002 178.573 176.870 -0.498 0.000 1.080 127 L CA 1.212 55.661 54.840 -0.651 0.000 0.768 127 L CB -1.110 40.625 42.059 -0.540 0.000 0.924 127 L HN 0.186 nan 8.230 nan 0.000 0.444 128 K N -0.618 119.577 120.400 -0.342 0.000 2.515 128 K HA -0.049 4.225 4.320 -0.077 0.000 0.196 128 K C 1.550 178.009 176.600 -0.235 0.000 1.038 128 K CA 1.125 57.272 56.287 -0.233 0.000 0.967 128 K CB -0.266 32.140 32.500 -0.156 0.000 0.780 128 K HN 0.347 nan 8.250 nan 0.000 0.483 129 T N 1.005 115.348 114.554 -0.352 0.000 3.031 129 T HA 0.094 4.398 4.350 -0.077 0.000 0.254 129 T C 2.010 176.495 174.700 -0.358 0.000 1.060 129 T CA 0.117 62.033 62.100 -0.308 0.000 1.135 129 T CB -0.189 68.532 68.868 -0.244 0.000 0.896 129 T HN 0.072 nan 8.240 nan 0.000 0.472 130 I N 2.203 122.449 120.570 -0.540 0.000 2.074 130 I HA -0.198 3.926 4.170 -0.077 0.000 0.238 130 I C -0.683 175.269 176.117 -0.276 0.000 1.037 130 I CA 1.595 62.566 61.300 -0.547 0.000 1.301 130 I CB -1.954 35.630 38.000 -0.694 0.000 1.016 130 I HN 0.120 nan 8.210 nan 0.000 0.400 131 P HA -0.281 nan 4.420 nan 0.000 0.224 131 P C 1.520 178.830 177.300 0.017 0.000 1.153 131 P CA 1.984 65.089 63.100 0.008 0.000 0.947 131 P CB -0.035 31.660 31.700 -0.008 0.000 0.790 132 E N -1.217 118.959 120.200 -0.041 0.000 2.358 132 E HA -0.107 4.196 4.350 -0.077 0.000 0.195 132 E C 1.751 178.317 176.600 -0.056 0.000 1.010 132 E CA 0.814 57.199 56.400 -0.025 0.000 0.856 132 E CB -0.203 29.484 29.700 -0.022 0.000 0.795 132 E HN 0.173 nan 8.360 nan 0.000 0.504 133 K N -0.402 119.951 120.400 -0.079 0.000 2.062 133 K HA -0.059 4.215 4.320 -0.077 0.000 0.205 133 K C 1.909 178.518 176.600 0.015 0.000 1.051 133 K CA 1.118 57.399 56.287 -0.011 0.000 0.941 133 K CB 0.005 32.531 32.500 0.044 0.000 0.719 133 K HN 0.136 nan 8.250 nan 0.000 0.440 134 M N 1.380 120.919 119.600 -0.101 0.000 2.082 134 M HA -0.205 4.229 4.480 -0.077 0.000 0.258 134 M C 2.135 178.021 176.300 -0.690 0.000 1.069 134 M CA 1.635 56.718 55.300 -0.363 0.000 1.102 134 M CB -0.901 31.306 32.600 -0.655 0.000 1.336 134 M HN -0.044 nan 8.290 nan 0.000 0.404 135 K N 1.132 121.172 120.400 -0.600 0.000 2.074 135 K HA -0.075 4.199 4.320 -0.077 0.000 0.209 135 K C 1.938 178.464 176.600 -0.124 0.000 1.048 135 K CA 1.477 57.604 56.287 -0.266 0.000 0.926 135 K CB -0.852 31.722 32.500 0.124 0.000 0.713 135 K HN 0.382 nan 8.250 nan 0.000 0.444 136 L N -0.558 120.594 121.223 -0.118 0.000 1.989 136 L HA -0.240 4.054 4.340 -0.077 0.000 0.211 136 L C 2.368 179.169 176.870 -0.115 0.000 1.071 136 L CA 1.846 56.607 54.840 -0.132 0.000 0.749 136 L CB -0.735 41.189 42.059 -0.224 0.000 0.890 136 L HN 0.178 nan 8.230 nan 0.000 0.431 137 Y N -0.266 120.027 120.300 -0.012 0.000 2.128 137 Y HA -0.299 4.205 4.550 -0.077 0.000 0.284 137 Y C 3.131 179.066 175.900 0.059 0.000 1.154 137 Y CA 1.794 59.964 58.100 0.116 0.000 1.149 137 Y CB -0.844 37.679 38.460 0.106 0.000 0.976 137 Y HN 0.131 nan 8.280 nan 0.000 0.505 138 S N -0.059 115.676 115.700 0.059 0.000 2.369 138 S HA -0.280 4.144 4.470 -0.077 0.000 0.225 138 S C 1.928 176.538 174.600 0.016 0.000 1.043 138 S CA 2.046 60.248 58.200 0.003 0.000 1.074 138 S CB -0.320 62.858 63.200 -0.037 0.000 0.962 138 S HN 0.597 nan 8.310 nan 0.000 0.433 139 E N -0.475 119.748 120.200 0.040 0.000 2.106 139 E HA -0.124 4.180 4.350 -0.077 0.000 0.192 139 E C 1.861 178.475 176.600 0.023 0.000 0.984 139 E CA 1.128 57.547 56.400 0.032 0.000 0.806 139 E CB -0.339 29.387 29.700 0.044 0.000 0.750 139 E HN 0.619 nan 8.360 nan 0.000 0.458 140 F N 1.927 121.835 119.950 -0.071 0.000 2.069 140 F HA -0.231 4.248 4.527 -0.079 0.000 0.298 140 F C 2.140 177.869 175.800 -0.118 0.000 1.113 140 F CA 1.241 59.203 58.000 -0.063 0.000 1.214 140 F CB -0.326 38.659 39.000 -0.025 0.000 0.978 140 F HN -0.002 nan 8.300 nan 0.000 0.474 141 L N 0.184 121.208 121.223 -0.333 0.000 1.994 141 L HA 0.118 4.412 4.340 -0.077 0.000 0.208 141 L C 1.968 178.612 176.870 -0.376 0.000 1.071 141 L CA 1.940 56.438 54.840 -0.570 0.000 0.745 141 L CB -1.327 40.289 42.059 -0.738 0.000 0.892 141 L HN 0.526 nan 8.230 nan 0.000 0.431 142 G N -0.606 108.052 108.800 -0.237 0.000 2.602 142 G HA2 -0.436 3.477 3.960 -0.077 0.000 0.310 142 G HA3 -0.436 3.477 3.960 -0.077 0.000 0.310 142 G C 1.016 175.826 174.900 -0.151 0.000 1.183 142 G CA 0.578 45.585 45.100 -0.155 0.000 0.979 142 G HN 0.382 nan 8.290 nan 0.000 0.545 143 K N 0.854 121.170 120.400 -0.141 0.000 2.358 143 K HA 0.196 4.470 4.320 -0.077 0.000 0.200 143 K C 1.207 177.723 176.600 -0.140 0.000 1.030 143 K CA -0.305 55.909 56.287 -0.121 0.000 1.097 143 K CB 0.478 32.925 32.500 -0.088 0.000 0.862 143 K HN 0.312 nan 8.250 nan 0.000 0.534 144 R N 1.605 121.997 120.500 -0.179 0.000 2.490 144 R HA 0.044 4.338 4.340 -0.077 0.000 0.280 144 R C -1.546 174.619 176.300 -0.225 0.000 1.077 144 R CA -1.380 54.619 56.100 -0.169 0.000 1.065 144 R CB 0.566 30.753 30.300 -0.188 0.000 1.003 144 R HN -0.058 nan 8.270 nan 0.000 0.470 145 P HA -0.135 nan 4.420 nan 0.000 0.216 145 P C -0.549 176.313 177.300 -0.728 0.000 1.153 145 P CA 1.392 64.156 63.100 -0.561 0.000 0.848 145 P CB 0.220 31.537 31.700 -0.638 0.000 0.787 146 W N -2.901 118.465 121.300 0.109 0.000 2.950 146 W HA 0.408 5.032 4.660 -0.060 0.000 0.340 146 W C 0.809 177.371 176.519 0.072 0.000 1.139 146 W CA -1.037 56.430 57.345 0.204 0.000 1.188 146 W CB 0.428 30.022 29.460 0.223 0.000 1.426 146 W HN -0.307 nan 8.180 nan 0.000 0.531 147 F N 1.433 121.530 119.950 0.246 0.000 2.250 147 F HA -0.162 4.318 4.527 -0.079 0.000 0.301 147 F C 2.042 177.892 175.800 0.084 0.000 1.077 147 F CA 1.754 59.806 58.000 0.086 0.000 1.348 147 F CB -0.394 38.650 39.000 0.074 0.000 1.040 147 F HN 0.439 nan 8.300 nan 0.000 0.509 148 A N -0.458 122.534 122.820 0.286 0.000 2.708 148 A HA 0.601 4.875 4.320 -0.077 0.000 0.293 148 A C 1.259 178.927 177.584 0.141 0.000 1.303 148 A CA 0.436 52.580 52.037 0.178 0.000 0.949 148 A CB -1.060 18.035 19.000 0.157 0.000 1.121 148 A HN 0.540 nan 8.150 nan 0.000 0.542 149 G N 0.218 109.087 108.800 0.115 0.000 2.554 149 G HA2 -0.303 3.611 3.960 -0.077 0.000 0.253 149 G HA3 -0.303 3.611 3.960 -0.077 0.000 0.253 149 G C 0.637 175.650 174.900 0.188 0.000 1.172 149 G CA 0.313 45.471 45.100 0.097 0.000 0.950 149 G HN 0.241 nan 8.290 nan 0.000 0.557 150 D N 1.302 121.804 120.400 0.170 0.000 2.087 150 D HA -0.067 4.527 4.640 -0.077 0.000 0.192 150 D C 1.441 177.967 176.300 0.377 0.000 0.993 150 D CA 1.699 55.826 54.000 0.212 0.000 0.828 150 D CB -0.025 40.861 40.800 0.143 0.000 0.968 150 D HN 0.623 nan 8.370 nan 0.000 0.448 151 K N 1.118 121.687 120.400 0.281 0.000 2.098 151 K HA 0.268 4.541 4.320 -0.077 0.000 0.258 151 K C -0.545 176.046 176.600 -0.015 0.000 0.973 151 K CA -0.477 55.909 56.287 0.164 0.000 0.898 151 K CB 1.970 34.535 32.500 0.108 0.000 1.057 151 K HN -0.261 nan 8.250 nan 0.000 0.447 152 V N 3.249 122.898 119.914 -0.442 0.000 2.585 152 V HA 0.065 4.139 4.120 -0.077 0.000 0.296 152 V C 0.645 176.670 176.094 -0.115 0.000 1.035 152 V CA 0.109 62.030 62.300 -0.632 0.000 1.084 152 V CB 0.466 31.760 31.823 -0.882 0.000 0.953 152 V HN 1.032 nan 8.190 nan 0.000 0.483 153 T N 1.453 116.018 114.554 0.018 0.000 2.888 153 T HA 0.456 4.760 4.350 -0.077 0.000 0.288 153 T C 0.660 175.478 174.700 0.197 0.000 1.063 153 T CA -0.163 62.005 62.100 0.113 0.000 1.010 153 T CB 1.259 70.180 68.868 0.088 0.000 1.214 153 T HN 0.587 nan 8.240 nan 0.000 0.533 154 Y N 0.926 121.283 120.300 0.095 0.000 2.403 154 Y HA 0.068 4.569 4.550 -0.081 0.000 0.291 154 Y C 2.020 178.032 175.900 0.188 0.000 1.143 154 Y CA 1.031 59.165 58.100 0.057 0.000 1.257 154 Y CB -1.366 37.062 38.460 -0.053 0.000 0.984 154 Y HN 0.394 nan 8.280 nan 0.000 0.550 155 V N -1.830 117.859 119.914 -0.374 0.000 2.667 155 V HA -0.161 3.913 4.120 -0.077 0.000 0.252 155 V C 1.788 177.830 176.094 -0.086 0.000 1.065 155 V CA 1.803 63.889 62.300 -0.356 0.000 1.083 155 V CB -0.545 31.006 31.823 -0.453 0.000 0.692 155 V HN 0.286 nan 8.190 nan 0.000 0.468 156 D N 0.762 121.232 120.400 0.116 0.000 2.123 156 D HA -0.136 4.458 4.640 -0.077 0.000 0.196 156 D C 1.919 178.241 176.300 0.036 0.000 0.992 156 D CA 1.683 55.842 54.000 0.264 0.000 0.833 156 D CB -0.275 40.751 40.800 0.376 0.000 0.954 156 D HN 0.562 nan 8.370 nan 0.000 0.455 157 F N 0.671 120.615 119.950 -0.009 0.000 2.234 157 F HA -0.017 4.462 4.527 -0.080 0.000 0.299 157 F C 2.434 178.176 175.800 -0.096 0.000 1.087 157 F CA 0.470 58.425 58.000 -0.076 0.000 1.340 157 F CB -0.494 38.565 39.000 0.097 0.000 1.031 157 F HN -0.081 nan 8.300 nan 0.000 0.500 158 L N -0.917 120.367 121.223 0.102 0.000 2.131 158 L HA -0.068 4.226 4.340 -0.077 0.000 0.206 158 L C 2.676 179.447 176.870 -0.165 0.000 1.087 158 L CA 0.905 55.735 54.840 -0.016 0.000 0.767 158 L CB -0.965 41.083 42.059 -0.017 0.000 0.917 158 L HN 0.097 nan 8.230 nan 0.000 0.441 159 A N -0.301 122.354 122.820 -0.275 0.000 1.877 159 A HA -0.303 3.971 4.320 -0.077 0.000 0.216 159 A C 2.222 179.664 177.584 -0.235 0.000 1.186 159 A CA 1.673 53.415 52.037 -0.491 0.000 0.620 159 A CB -1.013 17.361 19.000 -1.042 0.000 0.822 159 A HN 0.449 nan 8.150 nan 0.000 0.443 160 Y N 1.227 121.442 120.300 -0.141 0.000 2.102 160 Y HA -0.323 4.183 4.550 -0.073 0.000 0.280 160 Y C 2.087 177.897 175.900 -0.151 0.000 1.178 160 Y CA 2.362 60.319 58.100 -0.238 0.000 1.146 160 Y CB -0.580 37.200 38.460 -1.134 0.000 0.968 160 Y HN 0.481 nan 8.280 nan 0.000 0.504 161 D N -0.224 119.959 120.400 -0.362 0.000 2.084 161 D HA -0.214 4.380 4.640 -0.077 0.000 0.194 161 D C 2.127 178.237 176.300 -0.317 0.000 0.990 161 D CA 1.711 55.546 54.000 -0.274 0.000 0.826 161 D CB -0.533 40.254 40.800 -0.021 0.000 0.971 161 D HN 0.381 nan 8.370 nan 0.000 0.453 162 I N 0.273 120.654 120.570 -0.315 0.000 2.179 162 I HA -0.154 3.970 4.170 -0.077 0.000 0.242 162 I C 2.163 178.044 176.117 -0.395 0.000 1.088 162 I CA 1.169 62.234 61.300 -0.392 0.000 1.357 162 I CB -0.377 37.372 38.000 -0.417 0.000 1.051 162 I HN 0.140 nan 8.210 nan 0.000 0.409 163 L N -0.042 120.976 121.223 -0.342 0.000 2.201 163 L HA -0.193 4.101 4.340 -0.077 0.000 0.212 163 L C 2.238 179.061 176.870 -0.077 0.000 1.105 163 L CA 1.459 56.197 54.840 -0.171 0.000 0.775 163 L CB -0.849 41.150 42.059 -0.099 0.000 0.913 163 L HN 0.391 nan 8.230 nan 0.000 0.440 164 D N -0.135 120.114 120.400 -0.251 0.000 2.123 164 D HA -0.165 4.429 4.640 -0.077 0.000 0.200 164 D C 2.046 178.344 176.300 -0.003 0.000 0.976 164 D CA 1.087 54.978 54.000 -0.182 0.000 0.831 164 D CB 0.222 40.701 40.800 -0.536 0.000 0.974 164 D HN 0.434 nan 8.370 nan 0.000 0.469 165 Q N -0.704 119.076 119.800 -0.033 0.000 2.046 165 Q HA -0.165 4.128 4.340 -0.077 0.000 0.200 165 Q C 2.243 178.401 176.000 0.263 0.000 0.975 165 Q CA 0.900 56.778 55.803 0.124 0.000 0.836 165 Q CB -0.254 28.509 28.738 0.043 0.000 0.896 165 Q HN 0.389 nan 8.270 nan 0.000 0.428 166 Y N 0.559 120.912 120.300 0.087 0.000 2.165 166 Y HA -0.262 4.243 4.550 -0.075 0.000 0.286 166 Y C 2.203 178.174 175.900 0.118 0.000 1.155 166 Y CA 1.276 59.408 58.100 0.054 0.000 1.164 166 Y CB -1.064 37.392 38.460 -0.008 0.000 0.978 166 Y HN 0.363 nan 8.280 nan 0.000 0.513 167 H N -0.445 118.736 119.070 0.185 0.000 2.352 167 H HA -0.160 4.349 4.556 -0.078 0.000 0.299 167 H C 2.223 177.652 175.328 0.169 0.000 1.097 167 H CA 1.504 57.635 56.048 0.139 0.000 1.311 167 H CB -0.123 29.706 29.762 0.111 0.000 1.377 167 H HN 0.239 nan 8.280 nan 0.000 0.504 168 I N 0.072 120.776 120.570 0.223 0.000 2.163 168 I HA -0.296 3.828 4.170 -0.077 0.000 0.243 168 I C 1.957 178.290 176.117 0.360 0.000 1.085 168 I CA 0.977 62.429 61.300 0.252 0.000 1.347 168 I CB -0.297 37.951 38.000 0.413 0.000 1.044 168 I HN 0.279 nan 8.210 nan 0.000 0.408 169 F N 0.849 120.837 119.950 0.062 0.000 2.811 169 F HA 0.135 4.616 4.527 -0.077 0.000 0.301 169 F C 0.767 176.496 175.800 -0.118 0.000 1.151 169 F CA 0.740 58.621 58.000 -0.199 0.000 1.412 169 F CB -0.079 38.480 39.000 -0.734 0.000 1.113 169 F HN 0.026 nan 8.300 nan 0.000 0.579 170 E N -0.132 120.129 120.200 0.101 0.000 2.934 170 E HA 0.168 4.471 4.350 -0.077 0.000 0.343 170 E C -2.101 174.592 176.600 0.156 0.000 1.148 170 E CA -1.344 55.060 56.400 0.008 0.000 0.803 170 E CB 0.992 30.621 29.700 -0.119 0.000 1.541 170 E HN 0.008 nan 8.360 nan 0.000 0.380 171 P HA -0.158 nan 4.420 nan 0.000 0.220 171 P C 1.047 178.487 177.300 0.234 0.000 1.144 171 P CA 1.163 64.428 63.100 0.275 0.000 0.800 171 P CB 0.518 32.319 31.700 0.169 0.000 0.772 172 K N -1.314 119.150 120.400 0.107 0.000 2.370 172 K HA 0.080 4.354 4.320 -0.077 0.000 0.194 172 K C 2.087 178.698 176.600 0.018 0.000 1.070 172 K CA 0.731 57.044 56.287 0.042 0.000 0.998 172 K CB -1.450 31.057 32.500 0.012 0.000 0.911 172 K HN 0.261 nan 8.250 nan 0.000 0.533 173 C N 0.927 120.240 119.300 0.022 0.000 2.403 173 C HA -0.139 4.275 4.460 -0.077 0.000 0.282 173 C C 1.912 176.979 174.990 0.128 0.000 1.200 173 C CA 0.623 59.660 59.018 0.031 0.000 1.846 173 C CB -1.236 26.494 27.740 -0.017 0.000 2.115 173 C HN 0.243 nan 8.230 nan 0.000 0.497 174 L N 0.291 121.549 121.223 0.058 0.000 2.616 174 L HA 0.257 4.550 4.340 -0.077 0.000 0.229 174 L C 1.938 178.867 176.870 0.098 0.000 1.110 174 L CA 1.150 56.077 54.840 0.146 0.000 0.884 174 L CB -0.662 41.350 42.059 -0.079 0.000 1.115 174 L HN 0.152 nan 8.230 nan 0.000 0.481 175 D N 0.581 120.980 120.400 -0.001 0.000 2.200 175 D HA -0.267 4.327 4.640 -0.077 0.000 0.192 175 D C 2.124 178.329 176.300 -0.157 0.000 1.008 175 D CA 1.734 55.697 54.000 -0.061 0.000 0.872 175 D CB 0.145 40.907 40.800 -0.062 0.000 0.923 175 D HN 0.337 nan 8.370 nan 0.000 0.447 176 A N -0.953 121.652 122.820 -0.359 0.000 2.167 176 A HA 0.051 4.325 4.320 -0.077 0.000 0.214 176 A C 0.226 177.365 177.584 -0.743 0.000 1.151 176 A CA 0.217 51.832 52.037 -0.704 0.000 0.735 176 A CB -0.220 18.186 19.000 -0.990 0.000 0.802 176 A HN 0.177 nan 8.150 nan 0.000 0.467 177 F N -1.022 118.918 119.950 -0.017 0.000 2.453 177 F HA 0.370 4.851 4.527 -0.077 0.000 0.358 177 F C -1.971 173.827 175.800 -0.002 0.000 1.129 177 F CA -2.426 55.570 58.000 -0.005 0.000 1.200 177 F CB 0.956 39.962 39.000 0.011 0.000 1.431 177 F HN -0.050 nan 8.300 nan 0.000 0.503 178 P HA -0.270 nan 4.420 nan 0.000 0.211 178 P C 1.587 178.936 177.300 0.082 0.000 1.181 178 P CA 2.038 65.174 63.100 0.059 0.000 0.929 178 P CB 0.155 31.868 31.700 0.021 0.000 0.789 179 N N -0.005 118.738 118.700 0.072 0.000 2.133 179 N HA -0.211 4.483 4.740 -0.077 0.000 0.193 179 N C 1.499 177.066 175.510 0.096 0.000 1.012 179 N CA 1.984 55.063 53.050 0.047 0.000 0.871 179 N CB -1.600 36.883 38.487 -0.006 0.000 1.011 179 N HN 0.215 nan 8.380 nan 0.000 0.435 180 L N -0.501 120.807 121.223 0.143 0.000 2.072 180 L HA 0.012 4.306 4.340 -0.077 0.000 0.205 180 L C 2.565 179.574 176.870 0.232 0.000 1.079 180 L CA 1.102 56.058 54.840 0.193 0.000 0.752 180 L CB -0.413 41.736 42.059 0.149 0.000 0.906 180 L HN 0.176 nan 8.230 nan 0.000 0.436 181 K N 0.098 120.593 120.400 0.159 0.000 2.057 181 K HA -0.172 4.102 4.320 -0.077 0.000 0.207 181 K C 1.636 178.309 176.600 0.122 0.000 1.049 181 K CA 1.428 57.789 56.287 0.124 0.000 0.931 181 K CB -0.160 32.387 32.500 0.079 0.000 0.714 181 K HN 0.276 nan 8.250 nan 0.000 0.440 182 D N 0.170 120.631 120.400 0.103 0.000 2.219 182 D HA -0.138 4.456 4.640 -0.077 0.000 0.205 182 D C 1.551 177.895 176.300 0.073 0.000 0.970 182 D CA 0.703 54.739 54.000 0.060 0.000 0.851 182 D CB -0.157 40.653 40.800 0.017 0.000 0.943 182 D HN 0.109 nan 8.370 nan 0.000 0.488 183 F N 1.319 121.282 119.950 0.022 0.000 2.098 183 F HA -0.056 4.425 4.527 -0.077 0.000 0.294 183 F C 2.054 177.972 175.800 0.196 0.000 1.107 183 F CA 0.988 59.023 58.000 0.059 0.000 1.234 183 F CB -0.356 38.701 39.000 0.095 0.000 1.002 183 F HN -0.159 nan 8.300 nan 0.000 0.472 184 L N 0.354 121.651 121.223 0.123 0.000 2.013 184 L HA -0.263 4.031 4.340 -0.077 0.000 0.212 184 L C 2.820 179.751 176.870 0.101 0.000 1.073 184 L CA 1.464 56.412 54.840 0.179 0.000 0.753 184 L CB -1.497 40.755 42.059 0.321 0.000 0.890 184 L HN 0.314 nan 8.230 nan 0.000 0.432 185 A N 0.538 123.402 122.820 0.073 0.000 1.898 185 A HA -0.218 4.056 4.320 -0.077 0.000 0.216 185 A C 2.375 179.953 177.584 -0.010 0.000 1.181 185 A CA 1.630 53.692 52.037 0.042 0.000 0.620 185 A CB -0.563 18.460 19.000 0.039 0.000 0.819 185 A HN 0.478 nan 8.150 nan 0.000 0.442 186 R N -1.751 118.721 120.500 -0.047 0.000 2.323 186 R HA 0.050 4.344 4.340 -0.077 0.000 0.198 186 R C 1.382 177.693 176.300 0.017 0.000 0.988 186 R CA 0.925 56.998 56.100 -0.046 0.000 1.041 186 R CB -0.330 29.899 30.300 -0.119 0.000 0.926 186 R HN 0.482 nan 8.270 nan 0.000 0.476 187 F N 1.330 121.129 119.950 -0.251 0.000 2.315 187 F HA 0.166 4.650 4.527 -0.071 0.000 0.284 187 F C 1.709 177.287 175.800 -0.370 0.000 1.049 187 F CA 0.568 58.347 58.000 -0.369 0.000 1.323 187 F CB 0.228 38.832 39.000 -0.660 0.000 1.113 187 F HN -0.063 nan 8.300 nan 0.000 0.544 188 E N 0.463 120.549 120.200 -0.189 0.000 2.333 188 E HA -0.165 4.139 4.350 -0.077 0.000 0.200 188 E C 2.140 178.646 176.600 -0.157 0.000 1.010 188 E CA 1.099 57.400 56.400 -0.166 0.000 0.841 188 E CB -0.873 28.810 29.700 -0.030 0.000 0.757 188 E HN 0.585 nan 8.360 nan 0.000 0.508 189 G N 0.329 109.043 108.800 -0.143 0.000 2.887 189 G HA2 0.118 4.032 3.960 -0.077 0.000 0.211 189 G HA3 0.118 4.032 3.960 -0.077 0.000 0.211 189 G C 0.706 175.549 174.900 -0.095 0.000 1.152 189 G CA -0.387 44.658 45.100 -0.090 0.000 0.769 189 G HN 0.076 nan 8.290 nan 0.000 0.541 190 L N 1.164 122.282 121.223 -0.176 0.000 2.490 190 L HA 0.106 4.400 4.340 -0.077 0.000 0.274 190 L C 2.070 178.884 176.870 -0.093 0.000 1.201 190 L CA -0.615 54.153 54.840 -0.120 0.000 0.869 190 L CB 0.762 42.696 42.059 -0.210 0.000 1.123 190 L HN -0.047 nan 8.230 nan 0.000 0.484 191 K N 3.127 123.500 120.400 -0.045 0.000 2.059 191 K HA -0.226 4.047 4.320 -0.077 0.000 0.212 191 K C 1.640 178.212 176.600 -0.047 0.000 1.050 191 K CA 1.972 58.231 56.287 -0.047 0.000 0.927 191 K CB 0.042 32.513 32.500 -0.048 0.000 0.714 191 K HN 0.536 nan 8.250 nan 0.000 0.447 192 K N -0.170 120.200 120.400 -0.051 0.000 2.296 192 K HA 0.033 4.306 4.320 -0.077 0.000 0.200 192 K C 1.977 178.589 176.600 0.020 0.000 1.048 192 K CA 0.246 56.515 56.287 -0.029 0.000 0.966 192 K CB 0.114 32.566 32.500 -0.079 0.000 0.754 192 K HN 0.070 nan 8.250 nan 0.000 0.466 193 I N 0.303 120.855 120.570 -0.030 0.000 2.233 193 I HA -0.196 3.928 4.170 -0.077 0.000 0.243 193 I C 2.265 178.359 176.117 -0.038 0.000 1.093 193 I CA 1.055 62.317 61.300 -0.064 0.000 1.380 193 I CB -1.340 36.441 38.000 -0.366 0.000 1.067 193 I HN 0.086 nan 8.210 nan 0.000 0.413 194 S N 0.982 116.635 115.700 -0.079 0.000 2.392 194 S HA -0.282 4.142 4.470 -0.077 0.000 0.225 194 S C 2.281 176.847 174.600 -0.056 0.000 1.041 194 S CA 2.283 60.438 58.200 -0.075 0.000 1.100 194 S CB -0.424 62.739 63.200 -0.062 0.000 1.029 194 S HN 0.509 nan 8.310 nan 0.000 0.424 195 A N 0.115 122.925 122.820 -0.016 0.000 1.927 195 A HA -0.192 4.082 4.320 -0.077 0.000 0.220 195 A C 2.075 179.687 177.584 0.047 0.000 1.185 195 A CA 2.278 54.320 52.037 0.009 0.000 0.639 195 A CB -1.316 17.695 19.000 0.019 0.000 0.820 195 A HN 0.794 nan 8.150 nan 0.000 0.451 196 Y N 0.021 120.297 120.300 -0.040 0.000 2.181 196 Y HA -0.153 4.360 4.550 -0.062 0.000 0.288 196 Y C 2.266 178.127 175.900 -0.064 0.000 1.146 196 Y CA 1.941 60.046 58.100 0.010 0.000 1.164 196 Y CB -0.407 38.097 38.460 0.074 0.000 0.982 196 Y HN 0.309 nan 8.280 nan 0.000 0.515 197 M N -0.377 118.977 119.600 -0.410 0.000 2.374 197 M HA -0.175 4.259 4.480 -0.077 0.000 0.264 197 M C 1.720 177.662 176.300 -0.597 0.000 1.067 197 M CA 1.537 56.241 55.300 -0.994 0.000 1.103 197 M CB -0.119 32.026 32.600 -0.758 0.000 1.402 197 M HN 0.119 nan 8.290 nan 0.000 0.444 198 K N -0.071 120.155 120.400 -0.290 0.000 2.361 198 K HA 0.034 4.308 4.320 -0.077 0.000 0.196 198 K C 1.007 177.547 176.600 -0.100 0.000 1.039 198 K CA 0.219 56.411 56.287 -0.159 0.000 1.001 198 K CB 0.198 32.642 32.500 -0.092 0.000 0.795 198 K HN 0.310 nan 8.250 nan 0.000 0.495 199 S N 0.053 115.697 115.700 -0.092 0.000 2.624 199 S HA 0.012 4.436 4.470 -0.077 0.000 0.263 199 S C 1.312 175.914 174.600 0.004 0.000 1.287 199 S CA -0.169 58.022 58.200 -0.014 0.000 0.990 199 S CB 1.545 64.783 63.200 0.062 0.000 0.950 199 S HN 0.181 nan 8.310 nan 0.000 0.561 200 S N 0.729 116.451 115.700 0.036 0.000 2.489 200 S HA -0.017 4.407 4.470 -0.077 0.000 0.228 200 S C 1.647 176.291 174.600 0.073 0.000 0.995 200 S CA 0.147 58.374 58.200 0.045 0.000 0.934 200 S CB -0.471 62.749 63.200 0.034 0.000 0.771 200 S HN 0.755 nan 8.310 nan 0.000 0.522 201 R N -0.618 119.953 120.500 0.119 0.000 2.115 201 R HA 0.117 4.411 4.340 -0.077 0.000 0.226 201 R C 0.281 176.673 176.300 0.154 0.000 1.100 201 R CA 0.525 56.749 56.100 0.207 0.000 0.980 201 R CB -0.362 30.212 30.300 0.457 0.000 0.875 201 R HN 0.543 nan 8.270 nan 0.000 0.445 202 Y N 1.599 121.783 120.300 -0.194 0.000 2.717 202 Y HA 0.017 4.519 4.550 -0.081 0.000 0.330 202 Y C -0.204 175.652 175.900 -0.074 0.000 1.217 202 Y CA 0.566 58.467 58.100 -0.332 0.000 1.506 202 Y CB 0.385 38.492 38.460 -0.588 0.000 1.268 202 Y HN -0.018 nan 8.280 nan 0.000 0.561 203 L N 7.232 128.124 121.223 -0.552 0.000 2.485 203 L HA 0.192 4.486 4.340 -0.077 0.000 0.260 203 L C 0.443 176.959 176.870 -0.590 0.000 0.998 203 L CA 0.003 54.619 54.840 -0.375 0.000 0.883 203 L CB 1.200 43.185 42.059 -0.122 0.000 1.196 203 L HN 0.887 nan 8.230 nan 0.000 0.443 204 S N 1.372 116.742 115.700 -0.549 0.000 2.439 204 S HA 0.110 4.534 4.470 -0.077 0.000 0.224 204 S C 0.665 175.047 174.600 -0.363 0.000 1.029 204 S CA 0.739 58.663 58.200 -0.459 0.000 0.946 204 S CB 0.192 63.324 63.200 -0.114 0.000 0.797 204 S HN 0.702 nan 8.310 nan 0.000 0.504 205 T N -1.008 113.378 114.554 -0.280 0.000 2.821 205 T HA 0.660 4.964 4.350 -0.077 0.000 0.306 205 T C -3.454 171.115 174.700 -0.218 0.000 1.313 205 T CA -1.702 60.224 62.100 -0.290 0.000 1.012 205 T CB 1.245 69.949 68.868 -0.272 0.000 1.298 205 T HN 0.040 nan 8.240 nan 0.000 0.502 206 P HA 0.365 nan 4.420 nan 0.000 0.272 206 P C 0.711 177.785 177.300 -0.376 0.000 1.240 206 P CA -0.655 62.255 63.100 -0.317 0.000 0.791 206 P CB 0.756 32.311 31.700 -0.243 0.000 0.978 207 I N -0.766 119.454 120.570 -0.584 0.000 2.494 207 I HA 0.021 4.145 4.170 -0.077 0.000 0.250 207 I C 0.466 176.101 176.117 -0.803 0.000 1.112 207 I CA 1.330 62.175 61.300 -0.758 0.000 1.438 207 I CB -0.360 37.042 38.000 -0.998 0.000 1.111 207 I HN 0.157 nan 8.210 nan 0.000 0.431 208 F N 0.525 120.356 119.950 -0.198 0.000 2.573 208 F HA 0.314 4.795 4.527 -0.077 0.000 0.316 208 F C 0.792 176.510 175.800 -0.137 0.000 1.148 208 F CA -1.508 56.418 58.000 -0.123 0.000 0.940 208 F CB 0.913 39.799 39.000 -0.191 0.000 1.214 208 F HN -0.103 nan 8.300 nan 0.000 0.448 209 S N 2.190 117.971 115.700 0.134 0.000 2.830 209 S HA -0.257 4.167 4.470 -0.077 0.000 0.309 209 S C 1.328 175.975 174.600 0.079 0.000 1.351 209 S CA 0.805 59.053 58.200 0.081 0.000 1.084 209 S CB 0.314 63.583 63.200 0.114 0.000 0.647 209 S HN 0.805 nan 8.310 nan 0.000 0.410 210 K N 1.722 122.183 120.400 0.102 0.000 2.013 210 K HA -0.222 4.052 4.320 -0.077 0.000 0.225 210 K C 2.096 178.830 176.600 0.223 0.000 1.056 210 K CA 1.983 58.342 56.287 0.120 0.000 0.971 210 K CB -0.729 31.809 32.500 0.064 0.000 0.731 210 K HN 0.566 nan 8.250 nan 0.000 0.450 211 L N 0.674 122.183 121.223 0.477 0.000 2.056 211 L HA -0.400 3.894 4.340 -0.077 0.000 0.237 211 L C 1.806 178.718 176.870 0.071 0.000 1.106 211 L CA 2.104 57.016 54.840 0.119 0.000 0.829 211 L CB -0.813 41.035 42.059 -0.353 0.000 0.924 211 L HN 0.439 nan 8.230 nan 0.000 0.447 212 A N -1.889 120.980 122.820 0.081 0.000 3.029 212 A HA -0.293 3.981 4.320 -0.077 0.000 0.766 212 A C 1.498 178.980 177.584 -0.169 0.000 0.556 212 A CA 2.419 54.374 52.037 -0.136 0.000 2.662 212 A CB -0.557 18.194 19.000 -0.416 0.000 1.338 212 A HN 0.716 nan 8.150 nan 0.000 0.815 213 Q N -4.507 115.132 119.800 -0.269 0.000 2.024 213 Q HA 0.107 4.401 4.340 -0.077 0.000 0.155 213 Q C 0.228 176.008 176.000 -0.365 0.000 0.584 213 Q CA 0.217 55.750 55.803 -0.450 0.000 0.855 213 Q CB -0.136 28.022 28.738 -0.966 0.000 1.073 213 Q HN 0.764 nan 8.270 nan 0.000 0.313 214 W N 2.308 123.321 121.300 -0.479 0.000 2.166 214 W HA 0.359 4.973 4.660 -0.078 0.000 0.364 214 W C 1.032 177.391 176.519 -0.267 0.000 1.344 214 W CA 0.327 57.449 57.345 -0.373 0.000 1.471 214 W CB 0.740 29.968 29.460 -0.385 0.000 1.220 214 W HN 0.213 nan 8.180 nan 0.000 0.666 215 S N 2.530 117.281 115.700 -1.581 0.000 3.221 215 S HA -0.321 4.102 4.470 -0.077 0.000 0.376 215 S C 0.600 174.826 174.600 -0.623 0.000 0.880 215 S CA 1.465 58.919 58.200 -1.243 0.000 1.238 215 S CB -1.556 60.550 63.200 -1.823 0.000 0.848 215 S HN 0.541 nan 8.310 nan 0.000 0.447 216 N N -0.461 118.003 118.700 -0.394 0.000 2.200 216 N HA 0.231 4.924 4.740 -0.077 0.000 0.224 216 N C -0.052 175.363 175.510 -0.159 0.000 1.179 216 N CA -0.359 52.560 53.050 -0.218 0.000 0.877 216 N CB 0.405 38.796 38.487 -0.160 0.000 1.072 216 N HN 0.396 nan 8.380 nan 0.000 0.519 217 K N 0.000 120.291 120.400 -0.181 0.000 2.780 217 K HA 0.000 4.274 4.320 -0.077 0.000 0.191 217 K CA 0.000 56.211 56.287 -0.127 0.000 0.838 217 K CB 0.000 32.438 32.500 -0.104 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543