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 6gst_1_A DATA FIRST_RESID 1 DATA SEQUENCE PMILGYWNVR 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 0.000 177.359 177.300 0.098 0.000 1.155 1 P CA 0.000 63.143 63.100 0.072 0.000 0.800 1 P CB 0.000 31.734 31.700 0.057 0.000 0.726 2 M N 0.221 119.902 119.600 0.134 0.000 2.248 2 M HA 0.282 4.766 4.480 0.006 0.000 0.337 2 M C -0.267 176.134 176.300 0.170 0.000 1.121 2 M CA 0.118 55.510 55.300 0.153 0.000 1.155 2 M CB 0.101 32.801 32.600 0.167 0.000 1.514 2 M HN 0.182 nan 8.290 nan 0.000 0.452 3 I N 3.621 124.286 120.570 0.157 0.000 2.418 3 I HA 0.317 4.490 4.170 0.006 0.000 0.287 3 I C -0.989 175.198 176.117 0.117 0.000 1.008 3 I CA -0.450 60.948 61.300 0.163 0.000 1.104 3 I CB 1.555 39.679 38.000 0.207 0.000 1.264 3 I HN 0.414 nan 8.210 nan 0.000 0.438 4 L N 6.393 127.643 121.223 0.045 0.000 2.295 4 L HA 0.933 5.277 4.340 0.006 0.000 0.285 4 L C 0.046 176.736 176.870 -0.301 0.000 1.035 4 L CA 0.157 54.923 54.840 -0.123 0.000 0.806 4 L CB 1.257 43.265 42.059 -0.084 0.000 1.214 4 L HN 0.641 nan 8.230 nan 0.000 0.426 5 G N 3.277 111.608 108.800 -0.781 0.000 2.542 5 G HA2 0.609 4.573 3.960 0.006 0.000 0.311 5 G HA3 0.609 4.573 3.960 0.006 0.000 0.311 5 G C -2.154 172.487 174.900 -0.433 0.000 1.298 5 G CA -0.305 44.351 45.100 -0.740 0.000 0.973 5 G HN 0.660 nan 8.290 nan 0.000 0.487 6 Y N -0.246 119.850 120.300 -0.340 0.000 2.814 6 Y HA 0.433 4.987 4.550 0.007 0.000 0.348 6 Y C -1.206 174.548 175.900 -0.244 0.000 1.245 6 Y CA -1.833 56.053 58.100 -0.357 0.000 1.086 6 Y CB 0.599 38.949 38.460 -0.184 0.000 1.373 6 Y HN 0.696 nan 8.280 nan 0.000 0.451 7 W N 2.743 123.569 121.300 -0.791 0.000 2.089 7 W HA 0.178 4.842 4.660 0.006 0.000 0.355 7 W C 0.871 177.327 176.519 -0.104 0.000 1.305 7 W CA 0.413 57.520 57.345 -0.396 0.000 1.281 7 W CB 0.348 29.474 29.460 -0.557 0.000 1.183 7 W HN 0.613 nan 8.180 nan 0.000 0.604 8 N N 0.475 119.331 118.700 0.259 0.000 3.091 8 N HA 0.250 4.994 4.740 0.006 0.000 0.301 8 N C -0.883 174.705 175.510 0.131 0.000 1.325 8 N CA -0.441 52.706 53.050 0.161 0.000 1.143 8 N CB -0.159 38.401 38.487 0.121 0.000 1.450 8 N HN 0.254 nan 8.380 nan 0.000 0.542 9 V N -3.226 116.795 119.914 0.179 0.000 3.181 9 V HA 0.429 4.553 4.120 0.006 0.000 0.308 9 V C 1.031 177.233 176.094 0.181 0.000 1.214 9 V CA -1.205 61.164 62.300 0.115 0.000 1.053 9 V CB 1.962 33.821 31.823 0.059 0.000 1.069 9 V HN 0.230 nan 8.190 nan 0.000 0.441 10 R N 1.011 121.516 120.500 0.009 0.000 2.057 10 R HA 0.265 4.609 4.340 0.006 0.000 0.229 10 R C 1.508 177.831 176.300 0.038 0.000 1.136 10 R CA 1.920 57.982 56.100 -0.064 0.000 0.952 10 R CB -0.928 29.198 30.300 -0.290 0.000 0.848 10 R HN 1.871 nan 8.270 nan 0.000 0.430 11 G N 0.995 109.808 108.800 0.023 0.000 2.684 11 G HA2 -0.378 3.586 3.960 0.006 0.000 0.332 11 G HA3 -0.378 3.586 3.960 0.006 0.000 0.332 11 G C 0.431 175.372 174.900 0.069 0.000 1.306 11 G CA 0.979 46.171 45.100 0.153 0.000 1.002 11 G HN 0.516 nan 8.290 nan 0.000 0.545 12 L N -1.907 119.349 121.223 0.056 0.000 2.818 12 L HA 0.596 4.940 4.340 0.006 0.000 0.243 12 L C 1.726 178.483 176.870 -0.187 0.000 1.185 12 L CA 1.360 56.180 54.840 -0.033 0.000 0.988 12 L CB 0.043 42.134 42.059 0.053 0.000 1.292 12 L HN 0.325 nan 8.230 nan 0.000 0.519 13 T N -2.601 111.730 114.554 -0.371 0.000 3.069 13 T HA 0.068 4.422 4.350 0.006 0.000 0.252 13 T C 1.404 176.077 174.700 -0.045 0.000 1.053 13 T CA 0.345 62.227 62.100 -0.363 0.000 0.964 13 T CB -0.294 68.119 68.868 -0.758 0.000 1.005 13 T HN 0.347 nan 8.240 nan 0.000 0.532 14 H N 2.904 121.943 119.070 -0.051 0.000 2.321 14 H HA -0.063 4.497 4.556 0.006 0.000 0.295 14 H C -0.765 174.650 175.328 0.145 0.000 1.102 14 H CA 1.474 57.571 56.048 0.081 0.000 1.266 14 H CB -0.962 28.875 29.762 0.125 0.000 1.363 14 H HN 0.248 nan 8.280 nan 0.000 0.492 15 P HA -0.109 nan 4.420 nan 0.000 0.219 15 P C 1.479 178.820 177.300 0.069 0.000 1.146 15 P CA 1.404 64.619 63.100 0.192 0.000 0.808 15 P CB -0.065 31.755 31.700 0.200 0.000 0.779 16 I N -0.806 119.751 120.570 -0.021 0.000 2.333 16 I HA -0.117 4.057 4.170 0.006 0.000 0.246 16 I C 2.747 178.756 176.117 -0.179 0.000 1.106 16 I CA 1.026 62.254 61.300 -0.120 0.000 1.411 16 I CB -0.480 37.434 38.000 -0.144 0.000 1.082 16 I HN -0.215 nan 8.210 nan 0.000 0.420 17 R N 0.842 121.270 120.500 -0.120 0.000 2.083 17 R HA -0.156 4.188 4.340 0.006 0.000 0.237 17 R C 2.331 178.495 176.300 -0.227 0.000 1.137 17 R CA 1.513 57.525 56.100 -0.145 0.000 0.951 17 R CB -0.529 29.842 30.300 0.119 0.000 0.851 17 R HN 0.311 nan 8.270 nan 0.000 0.434 18 L N 0.416 121.606 121.223 -0.054 0.000 2.012 18 L HA -0.221 4.123 4.340 0.006 0.000 0.210 18 L C 2.544 179.435 176.870 0.035 0.000 1.073 18 L CA 1.253 56.140 54.840 0.078 0.000 0.748 18 L CB -0.546 41.765 42.059 0.419 0.000 0.891 18 L HN 0.251 nan 8.230 nan 0.000 0.431 19 L N -0.245 120.881 121.223 -0.162 0.000 2.046 19 L HA -0.227 4.117 4.340 0.006 0.000 0.208 19 L C 2.553 179.252 176.870 -0.284 0.000 1.077 19 L CA 1.280 55.838 54.840 -0.469 0.000 0.747 19 L CB -0.087 41.601 42.059 -0.619 0.000 0.896 19 L HN 0.262 nan 8.230 nan 0.000 0.432 20 L N -0.756 120.273 121.223 -0.324 0.000 2.131 20 L HA -0.210 4.133 4.340 0.006 0.000 0.210 20 L C 2.621 179.374 176.870 -0.195 0.000 1.092 20 L CA 1.042 55.663 54.840 -0.365 0.000 0.759 20 L CB -0.480 41.061 42.059 -0.864 0.000 0.903 20 L HN 0.267 nan 8.230 nan 0.000 0.435 21 E N -0.757 119.322 120.200 -0.201 0.000 2.051 21 E HA -0.206 4.148 4.350 0.006 0.000 0.189 21 E C 2.037 178.605 176.600 -0.053 0.000 0.979 21 E CA 1.021 57.337 56.400 -0.139 0.000 0.803 21 E CB -0.307 29.146 29.700 -0.413 0.000 0.761 21 E HN 0.467 nan 8.360 nan 0.000 0.451 22 Y N 2.192 122.418 120.300 -0.122 0.000 2.256 22 Y HA -0.212 4.342 4.550 0.007 0.000 0.288 22 Y C 2.236 178.046 175.900 -0.149 0.000 1.155 22 Y CA 2.161 60.217 58.100 -0.075 0.000 1.203 22 Y CB -0.078 38.441 38.460 0.098 0.000 0.980 22 Y HN 0.047 nan 8.280 nan 0.000 0.530 23 T N -3.749 110.729 114.554 -0.127 0.000 3.086 23 T HA 0.100 4.454 4.350 0.006 0.000 0.250 23 T C 0.267 174.772 174.700 -0.325 0.000 1.074 23 T CA 0.395 62.277 62.100 -0.363 0.000 0.988 23 T CB -0.236 68.200 68.868 -0.720 0.000 0.988 23 T HN 0.315 nan 8.240 nan 0.000 0.530 24 D N 1.173 121.463 120.400 -0.183 0.000 2.705 24 D HA -0.119 4.525 4.640 0.006 0.000 0.240 24 D C -0.587 175.685 176.300 -0.047 0.000 1.137 24 D CA 0.515 54.455 54.000 -0.099 0.000 0.677 24 D CB -1.387 39.342 40.800 -0.119 0.000 1.049 24 D HN 0.470 nan 8.370 nan 0.000 0.427 25 S N -0.326 115.376 115.700 0.003 0.000 2.610 25 S HA 0.471 4.945 4.470 0.006 0.000 0.273 25 S C 0.297 175.007 174.600 0.182 0.000 1.274 25 S CA -0.552 57.706 58.200 0.095 0.000 1.023 25 S CB 1.463 64.714 63.200 0.085 0.000 0.962 25 S HN 0.167 nan 8.310 nan 0.000 0.523 26 S N 2.712 118.503 115.700 0.151 0.000 2.438 26 S HA 0.609 5.083 4.470 0.006 0.000 0.293 26 S C -0.870 173.837 174.600 0.178 0.000 1.141 26 S CA -0.643 57.614 58.200 0.096 0.000 1.080 26 S CB 0.085 63.316 63.200 0.052 0.000 0.978 26 S HN 0.663 nan 8.310 nan 0.000 0.479 27 Y N 0.008 120.312 120.300 0.007 0.000 2.565 27 Y HA 0.617 5.171 4.550 0.007 0.000 0.330 27 Y C -1.218 174.688 175.900 0.011 0.000 1.150 27 Y CA -1.212 56.896 58.100 0.012 0.000 1.055 27 Y CB 0.837 39.298 38.460 0.003 0.000 1.337 27 Y HN 0.641 nan 8.280 nan 0.000 0.457 28 E N 2.128 122.368 120.200 0.068 0.000 2.277 28 E HA 0.620 4.974 4.350 0.006 0.000 0.266 28 E C -1.430 175.257 176.600 0.144 0.000 0.901 28 E CA -1.102 55.297 56.400 -0.002 0.000 0.782 28 E CB 3.148 32.850 29.700 0.004 0.000 1.228 28 E HN 0.767 nan 8.360 nan 0.000 0.424 29 E N 0.798 121.056 120.200 0.097 0.000 2.244 29 E HA 0.341 4.695 4.350 0.006 0.000 0.266 29 E C -1.062 175.522 176.600 -0.026 0.000 0.914 29 E CA -0.953 55.495 56.400 0.081 0.000 0.794 29 E CB 2.393 32.167 29.700 0.124 0.000 1.210 29 E HN 0.251 nan 8.360 nan 0.000 0.414 30 K N 2.334 122.663 120.400 -0.118 0.000 2.502 30 K HA 0.325 4.649 4.320 0.006 0.000 0.254 30 K C -0.944 175.428 176.600 -0.380 0.000 0.947 30 K CA -0.510 55.606 56.287 -0.285 0.000 0.834 30 K CB 1.049 33.336 32.500 -0.354 0.000 1.112 30 K HN 0.348 nan 8.250 nan 0.000 0.427 31 R N 3.887 124.212 120.500 -0.291 0.000 2.233 31 R HA 0.195 4.539 4.340 0.006 0.000 0.334 31 R C -0.809 175.379 176.300 -0.187 0.000 1.037 31 R CA -0.630 55.376 56.100 -0.157 0.000 0.920 31 R CB 0.456 30.745 30.300 -0.019 0.000 1.137 31 R HN 0.427 nan 8.270 nan 0.000 0.492 32 Y N 0.974 121.208 120.300 -0.109 0.000 2.346 32 Y HA 0.273 4.827 4.550 0.006 0.000 0.330 32 Y C 0.969 176.990 175.900 0.201 0.000 1.178 32 Y CA -0.317 57.756 58.100 -0.046 0.000 1.331 32 Y CB 0.773 39.028 38.460 -0.341 0.000 1.253 32 Y HN 0.525 nan 8.280 nan 0.000 0.529 33 A N 4.328 127.386 122.820 0.396 0.000 2.294 33 A HA 0.780 5.104 4.320 0.006 0.000 0.330 33 A C -0.673 177.166 177.584 0.425 0.000 1.133 33 A CA -0.875 51.372 52.037 0.349 0.000 0.836 33 A CB 1.184 20.305 19.000 0.203 0.000 1.190 33 A HN 0.855 nan 8.150 nan 0.000 0.492 34 M N 1.359 121.116 119.600 0.262 0.000 2.591 34 M HA 0.589 5.073 4.480 0.006 0.000 0.306 34 M C 0.499 176.872 176.300 0.123 0.000 1.190 34 M CA -0.414 54.986 55.300 0.168 0.000 0.889 34 M CB 1.849 34.377 32.600 -0.119 0.000 1.728 34 M HN 0.887 nan 8.290 nan 0.000 0.458 35 G N 1.403 110.275 108.800 0.121 0.000 2.631 35 G HA2 0.180 4.144 3.960 0.006 0.000 0.271 35 G HA3 0.180 4.144 3.960 0.006 0.000 0.271 35 G C -0.687 174.251 174.900 0.063 0.000 1.302 35 G CA -0.460 44.683 45.100 0.071 0.000 1.002 35 G HN 0.744 nan 8.290 nan 0.000 0.519 36 D N -0.373 120.009 120.400 -0.030 0.000 2.348 36 D HA 0.475 5.119 4.640 0.006 0.000 0.249 36 D C 0.929 176.944 176.300 -0.474 0.000 1.110 36 D CA 0.103 54.034 54.000 -0.115 0.000 0.967 36 D CB 1.433 42.171 40.800 -0.102 0.000 1.139 36 D HN 0.514 nan 8.370 nan 0.000 0.466 37 A N 1.347 123.699 122.820 -0.779 0.000 2.521 37 A HA 0.163 4.487 4.320 0.006 0.000 0.237 37 A C -1.493 175.784 177.584 -0.510 0.000 1.087 37 A CA -0.351 50.984 52.037 -1.169 0.000 0.777 37 A CB -0.265 18.376 19.000 -0.599 0.000 1.035 37 A HN 0.410 nan 8.150 nan 0.000 0.510 38 P HA 0.083 nan 4.420 nan 0.000 0.251 38 P C 0.012 177.087 177.300 -0.374 0.000 1.223 38 P CA 0.822 63.693 63.100 -0.383 0.000 0.796 38 P CB 0.277 31.892 31.700 -0.143 0.000 1.068 39 D N -2.249 117.947 120.400 -0.340 0.000 2.433 39 D HA -0.042 4.602 4.640 0.006 0.000 0.211 39 D C -0.178 176.170 176.300 0.080 0.000 1.114 39 D CA -0.641 53.322 54.000 -0.061 0.000 0.837 39 D CB -0.864 39.922 40.800 -0.024 0.000 0.984 39 D HN 0.070 nan 8.370 nan 0.000 0.505 40 Y N 1.725 122.021 120.300 -0.006 0.000 2.929 40 Y HA -0.242 4.312 4.550 0.007 0.000 0.184 40 Y C 0.227 176.128 175.900 0.001 0.000 1.541 40 Y CA -0.032 58.056 58.100 -0.019 0.000 0.948 40 Y CB -1.970 36.461 38.460 -0.050 0.000 1.494 40 Y HN 0.024 nan 8.280 nan 0.000 0.342 41 D N 1.870 122.348 120.400 0.129 0.000 2.450 41 D HA 0.144 4.788 4.640 0.006 0.000 0.247 41 D C 0.726 177.138 176.300 0.187 0.000 1.162 41 D CA 0.113 54.192 54.000 0.132 0.000 0.879 41 D CB 0.668 41.529 40.800 0.102 0.000 1.163 41 D HN 0.444 nan 8.370 nan 0.000 0.472 42 R N 1.646 122.280 120.500 0.224 0.000 2.509 42 R HA 0.070 4.414 4.340 0.006 0.000 0.300 42 R C 1.949 178.449 176.300 0.332 0.000 0.985 42 R CA 0.188 56.518 56.100 0.383 0.000 1.092 42 R CB 0.269 30.826 30.300 0.429 0.000 1.237 42 R HN 0.462 nan 8.270 nan 0.000 0.546 43 S N 0.748 116.577 115.700 0.215 0.000 2.402 43 S HA -0.315 4.159 4.470 0.006 0.000 0.233 43 S C 1.951 176.642 174.600 0.152 0.000 1.030 43 S CA 1.378 59.666 58.200 0.145 0.000 1.003 43 S CB -0.043 63.221 63.200 0.107 0.000 0.813 43 S HN 0.452 nan 8.310 nan 0.000 0.477 44 Q N -0.364 119.570 119.800 0.224 0.000 2.181 44 Q HA -0.151 4.192 4.340 0.006 0.000 0.205 44 Q C 1.934 178.109 176.000 0.292 0.000 0.980 44 Q CA 1.671 57.637 55.803 0.271 0.000 0.862 44 Q CB -0.281 28.665 28.738 0.346 0.000 0.905 44 Q HN 0.930 nan 8.270 nan 0.000 0.429 45 W N 0.136 121.400 121.300 -0.059 0.000 2.539 45 W HA -0.072 4.591 4.660 0.006 0.000 0.299 45 W C 1.367 177.741 176.519 -0.242 0.000 1.165 45 W CA 0.207 57.263 57.345 -0.482 0.000 1.400 45 W CB -0.271 28.672 29.460 -0.862 0.000 1.123 45 W HN 0.102 nan 8.180 nan 0.000 0.533 46 L N 1.671 122.706 121.223 -0.314 0.000 2.129 46 L HA -0.304 4.040 4.340 0.006 0.000 0.212 46 L C 1.921 178.630 176.870 -0.268 0.000 1.087 46 L CA 2.081 56.697 54.840 -0.372 0.000 0.757 46 L CB -1.111 40.896 42.059 -0.087 0.000 0.896 46 L HN 0.186 nan 8.230 nan 0.000 0.434 47 N N -0.126 118.495 118.700 -0.131 0.000 2.364 47 N HA -0.200 4.544 4.740 0.006 0.000 0.183 47 N C 1.143 176.582 175.510 -0.118 0.000 1.022 47 N CA 1.223 54.231 53.050 -0.069 0.000 0.883 47 N CB 0.100 38.591 38.487 0.006 0.000 0.965 47 N HN 0.590 nan 8.380 nan 0.000 0.438 48 E N 0.281 120.345 120.200 -0.228 0.000 2.601 48 E HA 0.085 4.439 4.350 0.006 0.000 0.219 48 E C 1.248 177.546 176.600 -0.504 0.000 0.964 48 E CA -0.241 56.026 56.400 -0.223 0.000 1.050 48 E CB 0.159 29.840 29.700 -0.031 0.000 1.068 48 E HN 0.093 nan 8.360 nan 0.000 0.496 49 K N 1.112 120.903 120.400 -1.013 0.000 2.059 49 K HA -0.148 4.176 4.320 0.006 0.000 0.212 49 K C 0.468 176.426 176.600 -1.069 0.000 1.050 49 K CA 1.700 57.021 56.287 -1.609 0.000 0.927 49 K CB -0.146 31.195 32.500 -1.932 0.000 0.714 49 K HN 0.187 nan 8.250 nan 0.000 0.447 50 F N 0.231 119.961 119.950 -0.366 0.000 2.639 50 F HA 0.191 4.721 4.527 0.006 0.000 0.300 50 F C 0.908 176.604 175.800 -0.174 0.000 1.109 50 F CA -0.213 57.653 58.000 -0.224 0.000 1.335 50 F CB 0.732 39.628 39.000 -0.173 0.000 1.014 50 F HN -0.180 nan 8.300 nan 0.000 0.537 51 K N 0.203 120.545 120.400 -0.097 0.000 2.387 51 K HA 0.349 4.673 4.320 0.006 0.000 0.203 51 K C 1.077 177.624 176.600 -0.088 0.000 1.030 51 K CA 0.240 56.489 56.287 -0.062 0.000 1.099 51 K CB 0.553 33.023 32.500 -0.050 0.000 0.863 51 K HN 0.410 nan 8.250 nan 0.000 0.529 52 L N -0.349 120.789 121.223 -0.141 0.000 2.585 52 L HA 0.181 4.525 4.340 0.006 0.000 0.226 52 L C 1.042 177.840 176.870 -0.120 0.000 1.113 52 L CA 0.478 55.224 54.840 -0.158 0.000 0.876 52 L CB 0.087 41.968 42.059 -0.296 0.000 1.072 52 L HN 0.358 nan 8.230 nan 0.000 0.468 53 G N 0.654 109.401 108.800 -0.089 0.000 2.143 53 G HA2 -0.259 3.705 3.960 0.006 0.000 0.249 53 G HA3 -0.259 3.705 3.960 0.006 0.000 0.249 53 G C 0.192 175.048 174.900 -0.072 0.000 0.981 53 G CA -0.289 44.770 45.100 -0.067 0.000 0.665 53 G HN 0.183 nan 8.290 nan 0.000 0.528 54 L N 0.698 121.869 121.223 -0.086 0.000 2.367 54 L HA 0.248 4.592 4.340 0.006 0.000 0.275 54 L C 1.401 178.232 176.870 -0.064 0.000 1.129 54 L CA -0.622 54.181 54.840 -0.062 0.000 0.839 54 L CB 0.563 42.583 42.059 -0.066 0.000 1.133 54 L HN 0.039 nan 8.230 nan 0.000 0.453 55 D N 2.461 122.823 120.400 -0.065 0.000 2.097 55 D HA -0.112 4.532 4.640 0.006 0.000 0.195 55 D C 0.015 176.068 176.300 -0.411 0.000 0.989 55 D CA 1.937 55.794 54.000 -0.237 0.000 0.827 55 D CB 0.136 40.837 40.800 -0.166 0.000 0.966 55 D HN 0.252 nan 8.370 nan 0.000 0.456 56 F N 0.443 120.411 119.950 0.031 0.000 2.676 56 F HA 0.325 4.855 4.527 0.006 0.000 0.371 56 F C -2.298 173.533 175.800 0.051 0.000 1.141 56 F CA -2.156 55.874 58.000 0.050 0.000 1.133 56 F CB 1.779 40.807 39.000 0.047 0.000 1.376 56 F HN -0.342 nan 8.300 nan 0.000 0.491 57 P HA 0.113 nan 4.420 nan 0.000 0.265 57 P C -0.339 177.091 177.300 0.216 0.000 1.193 57 P CA 0.397 63.535 63.100 0.064 0.000 0.765 57 P CB 0.566 32.093 31.700 -0.288 0.000 0.823 58 N N 1.745 120.650 118.700 0.342 0.000 3.348 58 N HA 0.339 5.083 4.740 0.006 0.000 0.233 58 N C -2.071 173.471 175.510 0.053 0.000 1.440 58 N CA -0.482 52.725 53.050 0.262 0.000 0.887 58 N CB 0.799 39.391 38.487 0.175 0.000 1.410 58 N HN 0.103 nan 8.380 nan 0.000 0.502 59 L N 2.119 123.238 121.223 -0.174 0.000 2.356 59 L HA 0.576 4.920 4.340 0.006 0.000 0.277 59 L C -2.054 174.877 176.870 0.101 0.000 0.996 59 L CA -1.526 53.137 54.840 -0.296 0.000 0.822 59 L CB 2.306 43.863 42.059 -0.838 0.000 1.256 59 L HN 0.419 nan 8.230 nan 0.000 0.413 60 P HA 0.237 nan 4.420 nan 0.000 0.277 60 P C -1.691 175.614 177.300 0.009 0.000 1.240 60 P CA -0.180 62.922 63.100 0.004 0.000 0.798 60 P CB 0.942 32.568 31.700 -0.122 0.000 0.979 61 Y N 0.250 120.534 120.300 -0.026 0.000 2.570 61 Y HA 0.789 5.343 4.550 0.006 0.000 0.345 61 Y C -1.510 174.390 175.900 -0.001 0.000 1.014 61 Y CA -1.854 56.244 58.100 -0.004 0.000 1.063 61 Y CB 1.109 39.589 38.460 0.032 0.000 1.272 61 Y HN 0.255 nan 8.280 nan 0.000 0.477 62 L N 3.141 124.490 121.223 0.209 0.000 2.386 62 L HA 0.735 5.079 4.340 0.006 0.000 0.271 62 L C -1.679 175.286 176.870 0.159 0.000 0.993 62 L CA -0.696 54.222 54.840 0.130 0.000 0.819 62 L CB 1.759 43.831 42.059 0.022 0.000 1.294 62 L HN 0.778 nan 8.230 nan 0.000 0.414 63 I N 3.789 124.464 120.570 0.174 0.000 2.418 63 I HA 0.372 4.546 4.170 0.006 0.000 0.287 63 I C -1.201 174.967 176.117 0.084 0.000 1.008 63 I CA -0.305 61.059 61.300 0.107 0.000 1.104 63 I CB 1.837 39.919 38.000 0.137 0.000 1.264 63 I HN 0.517 nan 8.210 nan 0.000 0.438 64 D N 5.578 126.005 120.400 0.046 0.000 2.400 64 D HA 0.437 5.081 4.640 0.006 0.000 0.272 64 D C 0.656 176.993 176.300 0.062 0.000 1.220 64 D CA 0.529 54.581 54.000 0.088 0.000 0.897 64 D CB 0.763 41.661 40.800 0.164 0.000 1.134 64 D HN 0.761 nan 8.370 nan 0.000 0.507 65 G N 2.736 111.570 108.800 0.057 0.000 2.646 65 G HA2 -0.429 3.535 3.960 0.006 0.000 0.324 65 G HA3 -0.429 3.535 3.960 0.006 0.000 0.324 65 G C 1.418 176.332 174.900 0.023 0.000 1.195 65 G CA 1.331 46.456 45.100 0.041 0.000 0.976 65 G HN 0.931 nan 8.290 nan 0.000 0.546 66 S N 0.897 116.608 115.700 0.019 0.000 2.355 66 S HA 0.076 4.550 4.470 0.006 0.000 0.222 66 S C 1.378 175.969 174.600 -0.016 0.000 1.031 66 S CA 1.454 59.657 58.200 0.004 0.000 0.993 66 S CB -0.080 63.124 63.200 0.007 0.000 0.859 66 S HN 0.747 nan 8.310 nan 0.000 0.453 67 R N 2.466 122.948 120.500 -0.029 0.000 2.421 67 R HA 0.262 4.606 4.340 0.006 0.000 0.305 67 R C -0.564 175.671 176.300 -0.108 0.000 1.039 67 R CA 0.520 56.563 56.100 -0.095 0.000 1.003 67 R CB 0.299 30.502 30.300 -0.161 0.000 0.959 67 R HN 0.428 nan 8.270 nan 0.000 0.427 68 K N 4.619 124.961 120.400 -0.098 0.000 2.463 68 K HA 0.431 4.755 4.320 0.006 0.000 0.255 68 K C -0.703 175.856 176.600 -0.068 0.000 0.942 68 K CA -0.527 55.723 56.287 -0.061 0.000 0.814 68 K CB 2.028 34.503 32.500 -0.042 0.000 1.122 68 K HN 0.364 nan 8.250 nan 0.000 0.425 69 I N 1.605 122.142 120.570 -0.054 0.000 2.608 69 I HA 0.330 4.504 4.170 0.006 0.000 0.295 69 I C 0.107 176.253 176.117 0.048 0.000 1.049 69 I CA -0.651 60.623 61.300 -0.042 0.000 1.063 69 I CB 2.454 40.350 38.000 -0.173 0.000 1.248 69 I HN 0.680 nan 8.210 nan 0.000 0.424 70 T N 1.039 115.635 114.554 0.071 0.000 2.907 70 T HA 0.627 4.981 4.350 0.006 0.000 0.290 70 T C -1.082 173.647 174.700 0.048 0.000 1.066 70 T CA -0.741 61.417 62.100 0.098 0.000 1.012 70 T CB 1.891 70.851 68.868 0.153 0.000 1.184 70 T HN 0.492 nan 8.240 nan 0.000 0.522 71 Q N 0.461 120.285 119.800 0.040 0.000 2.554 71 Q HA -0.123 4.221 4.340 0.006 0.000 0.224 71 Q C 1.234 177.232 176.000 -0.002 0.000 1.291 71 Q CA 0.667 56.476 55.803 0.010 0.000 0.526 71 Q CB -1.652 27.075 28.738 -0.018 0.000 0.663 71 Q HN 1.232 nan 8.270 nan 0.000 0.319 72 S N 1.374 117.070 115.700 -0.007 0.000 2.380 72 S HA -0.256 4.218 4.470 0.006 0.000 0.229 72 S C 1.219 175.810 174.600 -0.015 0.000 1.043 72 S CA 1.693 59.878 58.200 -0.024 0.000 1.038 72 S CB -0.009 63.170 63.200 -0.034 0.000 0.872 72 S HN 0.645 nan 8.310 nan 0.000 0.456 73 N N 2.450 121.150 118.700 0.001 0.000 2.216 73 N HA 0.132 4.876 4.740 0.006 0.000 0.183 73 N C 1.991 177.479 175.510 -0.037 0.000 1.017 73 N CA 1.317 54.373 53.050 0.009 0.000 0.861 73 N CB -0.845 37.667 38.487 0.041 0.000 0.986 73 N HN 0.611 nan 8.380 nan 0.000 0.428 74 A N 1.531 124.333 122.820 -0.031 0.000 1.898 74 A HA -0.026 4.298 4.320 0.006 0.000 0.216 74 A C 2.296 179.862 177.584 -0.030 0.000 1.181 74 A CA 0.732 52.748 52.037 -0.036 0.000 0.620 74 A CB -0.584 18.401 19.000 -0.026 0.000 0.819 74 A HN 0.174 nan 8.150 nan 0.000 0.442 75 I N -0.527 120.027 120.570 -0.027 0.000 2.163 75 I HA -0.310 3.864 4.170 0.006 0.000 0.243 75 I C 2.655 178.754 176.117 -0.030 0.000 1.085 75 I CA 1.349 62.644 61.300 -0.008 0.000 1.347 75 I CB -0.487 37.493 38.000 -0.033 0.000 1.044 75 I HN 0.281 nan 8.210 nan 0.000 0.408 76 M N 0.398 119.945 119.600 -0.087 0.000 2.080 76 M HA -0.209 4.274 4.480 0.006 0.000 0.260 76 M C 2.446 178.528 176.300 -0.363 0.000 1.068 76 M CA 1.913 57.113 55.300 -0.167 0.000 1.109 76 M CB -1.248 31.320 32.600 -0.053 0.000 1.342 76 M HN 0.231 nan 8.290 nan 0.000 0.405 77 R N -1.256 119.007 120.500 -0.395 0.000 2.092 77 R HA -0.170 4.174 4.340 0.006 0.000 0.231 77 R C 2.233 178.395 176.300 -0.229 0.000 1.119 77 R CA 1.374 57.194 56.100 -0.467 0.000 0.970 77 R CB -0.618 29.491 30.300 -0.318 0.000 0.864 77 R HN 0.352 nan 8.270 nan 0.000 0.440 78 Y N 1.637 121.806 120.300 -0.217 0.000 2.145 78 Y HA -0.176 4.377 4.550 0.005 0.000 0.286 78 Y C 1.859 177.662 175.900 -0.162 0.000 1.145 78 Y CA 1.469 59.474 58.100 -0.158 0.000 1.148 78 Y CB -0.238 38.157 38.460 -0.108 0.000 0.981 78 Y HN -0.070 nan 8.280 nan 0.000 0.507 79 L N -0.269 120.862 121.223 -0.153 0.000 2.083 79 L HA -0.200 4.143 4.340 0.006 0.000 0.209 79 L C 2.786 179.548 176.870 -0.180 0.000 1.083 79 L CA 1.056 55.790 54.840 -0.177 0.000 0.752 79 L CB -1.024 40.985 42.059 -0.083 0.000 0.899 79 L HN 0.368 nan 8.230 nan 0.000 0.433 80 A N 0.271 122.953 122.820 -0.230 0.000 1.877 80 A HA -0.191 4.133 4.320 0.006 0.000 0.216 80 A C 2.408 179.872 177.584 -0.200 0.000 1.186 80 A CA 1.376 53.308 52.037 -0.175 0.000 0.620 80 A CB -0.448 18.374 19.000 -0.297 0.000 0.822 80 A HN 0.297 nan 8.150 nan 0.000 0.443 81 R N -0.512 119.820 120.500 -0.281 0.000 2.081 81 R HA -0.144 4.200 4.340 0.006 0.000 0.235 81 R C 2.382 178.378 176.300 -0.506 0.000 1.131 81 R CA 1.645 57.541 56.100 -0.340 0.000 0.960 81 R CB -0.348 29.789 30.300 -0.271 0.000 0.856 81 R HN 0.587 nan 8.270 nan 0.000 0.436 82 K N 0.040 120.117 120.400 -0.539 0.000 2.063 82 K HA -0.155 4.169 4.320 0.006 0.000 0.208 82 K C 1.042 177.243 176.600 -0.664 0.000 1.048 82 K CA 1.357 57.247 56.287 -0.663 0.000 0.928 82 K CB 0.091 32.084 32.500 -0.844 0.000 0.713 82 K HN 0.315 nan 8.250 nan 0.000 0.442 83 H N -0.649 118.289 119.070 -0.220 0.000 2.487 83 H HA 0.097 4.657 4.556 0.007 0.000 0.290 83 H C -0.595 174.760 175.328 0.045 0.000 1.081 83 H CA -0.076 55.941 56.048 -0.052 0.000 1.116 83 H CB 0.079 29.816 29.762 -0.041 0.000 1.560 83 H HN 0.297 nan 8.280 nan 0.000 0.548 84 H N 0.583 119.668 119.070 0.024 0.000 2.604 84 H HA -0.160 4.399 4.556 0.006 0.000 0.321 84 H C 0.329 175.700 175.328 0.072 0.000 1.132 84 H CA 0.424 56.492 56.048 0.035 0.000 1.129 84 H CB -1.632 28.147 29.762 0.028 0.000 1.526 84 H HN 0.406 nan 8.280 nan 0.000 0.415 85 L N -0.035 121.260 121.223 0.120 0.000 3.062 85 L HA 0.189 4.533 4.340 0.006 0.000 0.255 85 L C 0.653 177.647 176.870 0.207 0.000 1.274 85 L CA -0.043 54.888 54.840 0.151 0.000 1.047 85 L CB 0.694 42.832 42.059 0.132 0.000 1.402 85 L HN 0.232 nan 8.230 nan 0.000 0.550 86 C N 0.256 119.659 119.300 0.172 0.000 2.364 86 C HA 0.639 5.103 4.460 0.006 0.000 0.356 86 C C 1.398 176.485 174.990 0.161 0.000 1.201 86 C CA -0.748 58.391 59.018 0.201 0.000 2.227 86 C CB 1.158 28.963 27.740 0.108 0.000 2.387 86 C HN 0.589 nan 8.230 nan 0.000 0.546 87 G N 1.471 110.365 108.800 0.157 0.000 2.559 87 G HA2 0.195 4.158 3.960 0.006 0.000 0.235 87 G HA3 0.195 4.158 3.960 0.006 0.000 0.235 87 G C 0.395 175.357 174.900 0.102 0.000 1.266 87 G CA 0.019 45.188 45.100 0.116 0.000 0.847 87 G HN 0.912 nan 8.290 nan 0.000 0.583 88 E N -0.695 119.558 120.200 0.088 0.000 2.290 88 E HA 0.044 4.398 4.350 0.006 0.000 0.197 88 E C 1.378 178.016 176.600 0.063 0.000 0.948 88 E CA 0.848 57.294 56.400 0.076 0.000 0.895 88 E CB 0.368 30.110 29.700 0.070 0.000 0.865 88 E HN 0.611 nan 8.360 nan 0.000 0.486 89 T N -1.489 113.101 114.554 0.060 0.000 2.938 89 T HA 0.253 4.607 4.350 0.006 0.000 0.285 89 T C 0.870 175.602 174.700 0.053 0.000 1.028 89 T CA -0.734 61.397 62.100 0.050 0.000 1.005 89 T CB 2.145 71.039 68.868 0.043 0.000 1.157 89 T HN -0.254 nan 8.240 nan 0.000 0.550 90 E N 0.384 120.612 120.200 0.047 0.000 2.058 90 E HA -0.170 4.184 4.350 0.006 0.000 0.194 90 E C 1.968 178.600 176.600 0.053 0.000 0.997 90 E CA 1.936 58.365 56.400 0.048 0.000 0.801 90 E CB -0.393 29.331 29.700 0.039 0.000 0.746 90 E HN 0.862 nan 8.360 nan 0.000 0.450 91 E N 0.149 120.377 120.200 0.048 0.000 2.070 91 E HA -0.268 4.086 4.350 0.006 0.000 0.197 91 E C 1.910 178.548 176.600 0.063 0.000 1.004 91 E CA 1.620 58.050 56.400 0.050 0.000 0.805 91 E CB -0.092 29.628 29.700 0.035 0.000 0.744 91 E HN 0.386 nan 8.360 nan 0.000 0.451 92 E N -0.002 120.236 120.200 0.063 0.000 2.077 92 E HA -0.195 4.159 4.350 0.006 0.000 0.193 92 E C 2.323 178.978 176.600 0.092 0.000 0.989 92 E CA 1.009 57.456 56.400 0.078 0.000 0.800 92 E CB -0.083 29.664 29.700 0.079 0.000 0.746 92 E HN 0.228 nan 8.360 nan 0.000 0.452 93 R N 0.378 120.930 120.500 0.086 0.000 2.096 93 R HA -0.114 4.230 4.340 0.006 0.000 0.235 93 R C 2.383 178.738 176.300 0.091 0.000 1.127 93 R CA 1.124 57.279 56.100 0.092 0.000 0.968 93 R CB -0.286 30.065 30.300 0.084 0.000 0.861 93 R HN 0.226 nan 8.270 nan 0.000 0.440 94 I N 0.167 120.789 120.570 0.087 0.000 2.233 94 I HA -0.221 3.952 4.170 0.006 0.000 0.243 94 I C 2.483 178.671 176.117 0.118 0.000 1.093 94 I CA 1.135 62.486 61.300 0.087 0.000 1.380 94 I CB -0.232 37.814 38.000 0.076 0.000 1.067 94 I HN 0.106 nan 8.210 nan 0.000 0.413 95 R N 0.824 121.426 120.500 0.170 0.000 2.083 95 R HA -0.190 4.154 4.340 0.006 0.000 0.237 95 R C 2.460 178.895 176.300 0.226 0.000 1.137 95 R CA 1.666 57.955 56.100 0.315 0.000 0.951 95 R CB -0.533 29.924 30.300 0.261 0.000 0.851 95 R HN 0.385 nan 8.270 nan 0.000 0.434 96 A N 1.593 124.490 122.820 0.127 0.000 1.865 96 A HA -0.232 4.092 4.320 0.006 0.000 0.217 96 A C 1.644 179.239 177.584 0.018 0.000 1.191 96 A CA 1.993 54.045 52.037 0.025 0.000 0.623 96 A CB -0.607 18.401 19.000 0.014 0.000 0.826 96 A HN 0.198 nan 8.150 nan 0.000 0.444 97 D N 0.097 120.536 120.400 0.065 0.000 2.106 97 D HA -0.178 4.466 4.640 0.006 0.000 0.191 97 D C 1.861 178.168 176.300 0.012 0.000 0.997 97 D CA 1.564 55.599 54.000 0.060 0.000 0.834 97 D CB -0.471 40.366 40.800 0.061 0.000 0.956 97 D HN 0.538 nan 8.370 nan 0.000 0.448 98 I N 0.324 120.887 120.570 -0.012 0.000 2.099 98 I HA -0.266 3.908 4.170 0.006 0.000 0.239 98 I C 2.516 178.549 176.117 -0.140 0.000 1.066 98 I CA 0.804 62.048 61.300 -0.093 0.000 1.324 98 I CB -0.415 37.505 38.000 -0.135 0.000 1.037 98 I HN -0.085 nan 8.210 nan 0.000 0.401 99 V N 0.750 120.586 119.914 -0.130 0.000 2.332 99 V HA -0.324 3.800 4.120 0.006 0.000 0.248 99 V C 2.532 178.562 176.094 -0.106 0.000 1.055 99 V CA 2.238 64.444 62.300 -0.157 0.000 1.038 99 V CB -0.687 31.076 31.823 -0.100 0.000 0.651 99 V HN 0.503 nan 8.190 nan 0.000 0.450 100 E N 0.133 120.295 120.200 -0.062 0.000 2.058 100 E HA -0.259 4.095 4.350 0.006 0.000 0.194 100 E C 2.078 178.679 176.600 0.002 0.000 0.997 100 E CA 1.695 58.096 56.400 0.001 0.000 0.801 100 E CB -0.099 29.651 29.700 0.083 0.000 0.746 100 E HN 0.644 nan 8.360 nan 0.000 0.450 101 N N 0.124 118.812 118.700 -0.020 0.000 2.207 101 N HA -0.160 4.583 4.740 0.006 0.000 0.182 101 N C 1.944 177.427 175.510 -0.045 0.000 1.020 101 N CA 0.998 54.033 53.050 -0.024 0.000 0.858 101 N CB -0.253 38.218 38.487 -0.026 0.000 0.991 101 N HN 0.167 nan 8.380 nan 0.000 0.427 102 Q N 1.513 121.256 119.800 -0.094 0.000 2.096 102 Q HA -0.048 4.296 4.340 0.006 0.000 0.204 102 Q C 1.951 177.930 176.000 -0.035 0.000 0.982 102 Q CA 1.138 56.864 55.803 -0.127 0.000 0.850 102 Q CB -0.307 28.264 28.738 -0.280 0.000 0.901 102 Q HN 0.063 nan 8.270 nan 0.000 0.422 103 V N 0.329 120.243 119.914 -0.000 0.000 2.255 103 V HA -0.316 3.808 4.120 0.006 0.000 0.247 103 V C 2.324 178.450 176.094 0.054 0.000 1.051 103 V CA 2.070 64.395 62.300 0.041 0.000 1.018 103 V CB -0.650 31.168 31.823 -0.009 0.000 0.641 103 V HN 0.495 nan 8.190 nan 0.000 0.445 104 M N 0.306 119.929 119.600 0.038 0.000 2.108 104 M HA -0.182 4.301 4.480 0.006 0.000 0.261 104 M C 1.658 177.991 176.300 0.054 0.000 1.066 104 M CA 1.903 57.233 55.300 0.049 0.000 1.107 104 M CB -0.803 31.819 32.600 0.036 0.000 1.356 104 M HN 0.325 nan 8.290 nan 0.000 0.406 105 D N -0.057 120.363 120.400 0.033 0.000 2.084 105 D HA -0.149 4.495 4.640 0.006 0.000 0.194 105 D C 1.690 178.039 176.300 0.081 0.000 0.990 105 D CA 1.288 55.309 54.000 0.036 0.000 0.826 105 D CB -0.598 40.201 40.800 -0.003 0.000 0.971 105 D HN 0.416 nan 8.370 nan 0.000 0.453 106 N N 0.555 119.313 118.700 0.096 0.000 2.272 106 N HA -0.149 4.595 4.740 0.006 0.000 0.185 106 N C 1.770 177.452 175.510 0.286 0.000 1.014 106 N CA 0.466 53.627 53.050 0.185 0.000 0.870 106 N CB -0.117 38.443 38.487 0.122 0.000 0.975 106 N HN 0.272 nan 8.380 nan 0.000 0.433 107 R N 0.182 120.805 120.500 0.205 0.000 2.075 107 R HA 0.071 4.415 4.340 0.006 0.000 0.226 107 R C 1.820 178.216 176.300 0.159 0.000 1.114 107 R CA 0.718 56.941 56.100 0.204 0.000 0.972 107 R CB 0.067 30.463 30.300 0.160 0.000 0.869 107 R HN 0.025 nan 8.270 nan 0.000 0.437 108 M N 0.749 120.418 119.600 0.115 0.000 2.117 108 M HA -0.146 4.338 4.480 0.006 0.000 0.262 108 M C 2.066 178.399 176.300 0.056 0.000 1.065 108 M CA 1.661 57.004 55.300 0.072 0.000 1.114 108 M CB -1.010 31.621 32.600 0.051 0.000 1.361 108 M HN 0.197 nan 8.290 nan 0.000 0.408 109 Q N 0.053 119.913 119.800 0.099 0.000 2.096 109 Q HA -0.192 4.152 4.340 0.006 0.000 0.204 109 Q C 2.139 178.112 176.000 -0.045 0.000 0.982 109 Q CA 1.335 57.206 55.803 0.113 0.000 0.850 109 Q CB -0.396 28.506 28.738 0.273 0.000 0.901 109 Q HN 0.330 nan 8.270 nan 0.000 0.422 110 L N 0.468 121.638 121.223 -0.087 0.000 2.027 110 L HA -0.119 4.225 4.340 0.006 0.000 0.206 110 L C 1.967 178.638 176.870 -0.332 0.000 1.074 110 L CA 1.474 56.069 54.840 -0.410 0.000 0.745 110 L CB -0.278 41.622 42.059 -0.265 0.000 0.898 110 L HN 0.207 nan 8.230 nan 0.000 0.433 111 I N -0.988 119.502 120.570 -0.134 0.000 2.163 111 I HA -0.385 3.789 4.170 0.006 0.000 0.243 111 I C 2.437 178.483 176.117 -0.118 0.000 1.085 111 I CA 1.941 63.128 61.300 -0.189 0.000 1.347 111 I CB -0.239 37.772 38.000 0.020 0.000 1.044 111 I HN 0.310 nan 8.210 nan 0.000 0.408 112 M N -0.405 119.138 119.600 -0.095 0.000 2.159 112 M HA -0.218 4.266 4.480 0.006 0.000 0.263 112 M C 2.241 178.481 176.300 -0.101 0.000 1.063 112 M CA 1.645 56.906 55.300 -0.065 0.000 1.110 112 M CB -0.342 32.234 32.600 -0.041 0.000 1.374 112 M HN 0.247 nan 8.290 nan 0.000 0.411 113 L N 0.094 121.177 121.223 -0.233 0.000 1.976 113 L HA -0.179 4.165 4.340 0.006 0.000 0.209 113 L C 2.198 179.049 176.870 -0.033 0.000 1.071 113 L CA 1.911 56.612 54.840 -0.230 0.000 0.746 113 L CB -0.714 40.966 42.059 -0.631 0.000 0.890 113 L HN 0.327 nan 8.230 nan 0.000 0.432 114 C N -0.822 118.366 119.300 -0.188 0.000 2.413 114 C HA -0.111 4.353 4.460 0.006 0.000 0.292 114 C C 1.645 176.330 174.990 -0.508 0.000 1.435 114 C CA 0.373 59.197 59.018 -0.323 0.000 1.791 114 C CB -1.938 25.478 27.740 -0.539 0.000 1.784 114 C HN 0.597 nan 8.230 nan 0.000 0.548 115 Y N -0.273 119.887 120.300 -0.233 0.000 2.660 115 Y HA 0.304 4.858 4.550 0.007 0.000 0.254 115 Y C 0.687 176.526 175.900 -0.101 0.000 1.176 115 Y CA -0.255 57.724 58.100 -0.202 0.000 1.195 115 Y CB -0.242 38.081 38.460 -0.230 0.000 1.190 115 Y HN 0.192 nan 8.280 nan 0.000 0.535 116 N N 2.043 120.775 118.700 0.054 0.000 2.425 116 N HA 0.151 4.895 4.740 0.006 0.000 0.268 116 N C -1.904 173.656 175.510 0.083 0.000 0.991 116 N CA -2.308 50.782 53.050 0.066 0.000 0.931 116 N CB 1.885 40.405 38.487 0.055 0.000 1.130 116 N HN -0.044 nan 8.380 nan 0.000 0.493 117 P HA -0.121 nan 4.420 nan 0.000 0.220 117 P C 0.010 177.361 177.300 0.086 0.000 1.144 117 P CA 1.088 64.226 63.100 0.063 0.000 0.800 117 P CB 0.498 32.226 31.700 0.047 0.000 0.772 118 D N -1.864 118.584 120.400 0.081 0.000 2.336 118 D HA 0.051 4.695 4.640 0.006 0.000 0.228 118 D C 1.267 177.613 176.300 0.076 0.000 1.120 118 D CA -0.426 53.614 54.000 0.066 0.000 0.839 118 D CB -0.936 39.884 40.800 0.033 0.000 0.932 118 D HN -0.036 nan 8.370 nan 0.000 0.509 119 F N 2.140 122.081 119.950 -0.014 0.000 2.054 119 F HA -0.377 4.154 4.527 0.006 0.000 0.294 119 F C 2.048 177.852 175.800 0.005 0.000 1.126 119 F CA 1.951 59.942 58.000 -0.015 0.000 1.226 119 F CB 0.027 39.021 39.000 -0.010 0.000 0.947 119 F HN -0.035 nan 8.300 nan 0.000 0.509 120 E N 0.295 120.431 120.200 -0.106 0.000 2.114 120 E HA -0.255 4.099 4.350 0.006 0.000 0.199 120 E C 2.145 178.654 176.600 -0.151 0.000 1.008 120 E CA 2.041 58.353 56.400 -0.147 0.000 0.810 120 E CB -0.440 29.287 29.700 0.046 0.000 0.739 120 E HN 0.596 nan 8.360 nan 0.000 0.456 121 K N -0.026 120.321 120.400 -0.089 0.000 2.314 121 K HA -0.030 4.294 4.320 0.006 0.000 0.198 121 K C 2.108 178.665 176.600 -0.072 0.000 1.045 121 K CA 0.317 56.568 56.287 -0.060 0.000 0.988 121 K CB 0.143 32.629 32.500 -0.023 0.000 0.783 121 K HN -0.048 nan 8.250 nan 0.000 0.484 122 Q N 1.400 121.136 119.800 -0.107 0.000 2.302 122 Q HA -0.003 4.341 4.340 0.006 0.000 0.202 122 Q C 1.904 177.840 176.000 -0.108 0.000 0.936 122 Q CA 0.930 56.680 55.803 -0.088 0.000 0.886 122 Q CB 0.313 29.007 28.738 -0.073 0.000 0.986 122 Q HN 0.032 nan 8.270 nan 0.000 0.487 123 K N 0.565 120.815 120.400 -0.250 0.000 2.044 123 K HA -0.129 4.195 4.320 0.006 0.000 0.210 123 K C -0.960 175.628 176.600 -0.019 0.000 1.049 123 K CA 1.616 57.760 56.287 -0.239 0.000 0.927 123 K CB -0.895 31.264 32.500 -0.568 0.000 0.713 123 K HN 0.245 nan 8.250 nan 0.000 0.443 124 P HA -0.136 nan 4.420 nan 0.000 0.225 124 P C 0.506 177.819 177.300 0.023 0.000 1.148 124 P CA 1.254 64.350 63.100 -0.008 0.000 0.779 124 P CB 0.073 31.755 31.700 -0.030 0.000 0.780 125 E N -1.088 119.134 120.200 0.037 0.000 2.190 125 E HA -0.036 4.317 4.350 0.006 0.000 0.191 125 E C 1.845 178.486 176.600 0.069 0.000 0.978 125 E CA 0.382 56.806 56.400 0.041 0.000 0.839 125 E CB -0.917 28.806 29.700 0.038 0.000 0.787 125 E HN 0.272 nan 8.360 nan 0.000 0.473 126 F N 1.901 121.833 119.950 -0.030 0.000 2.146 126 F HA -0.103 4.428 4.527 0.006 0.000 0.298 126 F C 2.074 177.891 175.800 0.028 0.000 1.096 126 F CA 1.041 59.030 58.000 -0.019 0.000 1.275 126 F CB -0.180 38.782 39.000 -0.063 0.000 1.008 126 F HN -0.109 nan 8.300 nan 0.000 0.480 127 L N 0.118 121.405 121.223 0.106 0.000 2.187 127 L HA -0.244 4.100 4.340 0.006 0.000 0.213 127 L C 2.271 179.113 176.870 -0.047 0.000 1.100 127 L CA 1.412 56.280 54.840 0.047 0.000 0.765 127 L CB -0.678 41.441 42.059 0.101 0.000 0.904 127 L HN 0.101 nan 8.230 nan 0.000 0.437 128 K N -0.498 119.869 120.400 -0.055 0.000 2.155 128 K HA -0.122 4.202 4.320 0.006 0.000 0.203 128 K C 2.174 178.725 176.600 -0.082 0.000 1.052 128 K CA 1.718 57.977 56.287 -0.045 0.000 0.948 128 K CB -0.236 32.246 32.500 -0.029 0.000 0.728 128 K HN 0.423 nan 8.250 nan 0.000 0.448 129 T N -0.518 113.936 114.554 -0.168 0.000 2.995 129 T HA -0.009 4.345 4.350 0.006 0.000 0.269 129 T C 1.849 176.418 174.700 -0.218 0.000 1.091 129 T CA 0.494 62.469 62.100 -0.209 0.000 1.128 129 T CB -0.287 68.403 68.868 -0.296 0.000 0.891 129 T HN 0.064 nan 8.240 nan 0.000 0.492 130 I N 2.048 122.488 120.570 -0.217 0.000 2.127 130 I HA -0.066 4.107 4.170 0.006 0.000 0.241 130 I C -0.451 175.639 176.117 -0.045 0.000 1.075 130 I CA 1.238 62.469 61.300 -0.115 0.000 1.334 130 I CB -1.307 36.701 38.000 0.012 0.000 1.040 130 I HN 0.244 nan 8.210 nan 0.000 0.405 131 P HA -0.243 nan 4.420 nan 0.000 0.216 131 P C 1.467 178.791 177.300 0.040 0.000 1.154 131 P CA 1.618 64.789 63.100 0.117 0.000 0.865 131 P CB -0.059 31.718 31.700 0.129 0.000 0.789 132 E N 0.082 120.268 120.200 -0.023 0.000 2.106 132 E HA -0.191 4.163 4.350 0.006 0.000 0.192 132 E C 1.725 178.246 176.600 -0.132 0.000 0.984 132 E CA 1.036 57.399 56.400 -0.060 0.000 0.806 132 E CB -0.156 29.506 29.700 -0.062 0.000 0.750 132 E HN 0.156 nan 8.360 nan 0.000 0.458 133 K N -0.085 120.219 120.400 -0.159 0.000 2.026 133 K HA -0.136 4.188 4.320 0.006 0.000 0.208 133 K C 2.205 178.695 176.600 -0.185 0.000 1.048 133 K CA 1.613 57.782 56.287 -0.196 0.000 0.929 133 K CB -0.099 32.267 32.500 -0.222 0.000 0.713 133 K HN 0.230 nan 8.250 nan 0.000 0.439 134 M N 1.097 120.543 119.600 -0.256 0.000 2.175 134 M HA -0.109 4.375 4.480 0.006 0.000 0.264 134 M C 2.172 177.991 176.300 -0.802 0.000 1.063 134 M CA 1.453 56.476 55.300 -0.461 0.000 1.119 134 M CB -0.754 31.507 32.600 -0.565 0.000 1.377 134 M HN 0.092 nan 8.290 nan 0.000 0.415 135 K N 0.945 120.906 120.400 -0.732 0.000 2.103 135 K HA -0.125 4.199 4.320 0.006 0.000 0.207 135 K C 1.963 178.436 176.600 -0.213 0.000 1.048 135 K CA 1.074 57.105 56.287 -0.427 0.000 0.930 135 K CB -0.060 32.429 32.500 -0.019 0.000 0.716 135 K HN 0.266 nan 8.250 nan 0.000 0.444 136 L N -0.229 120.867 121.223 -0.210 0.000 1.994 136 L HA -0.208 4.136 4.340 0.006 0.000 0.208 136 L C 2.368 179.142 176.870 -0.160 0.000 1.071 136 L CA 1.464 56.179 54.840 -0.208 0.000 0.745 136 L CB -0.693 41.167 42.059 -0.331 0.000 0.892 136 L HN 0.200 nan 8.230 nan 0.000 0.431 137 Y N -0.430 119.790 120.300 -0.133 0.000 2.181 137 Y HA -0.275 4.279 4.550 0.007 0.000 0.288 137 Y C 3.114 179.041 175.900 0.045 0.000 1.146 137 Y CA 1.741 59.857 58.100 0.027 0.000 1.164 137 Y CB -0.719 37.706 38.460 -0.057 0.000 0.982 137 Y HN 0.121 nan 8.280 nan 0.000 0.515 138 S N -0.031 115.690 115.700 0.036 0.000 2.359 138 S HA -0.265 4.208 4.470 0.006 0.000 0.222 138 S C 1.937 176.559 174.600 0.038 0.000 1.038 138 S CA 1.896 60.099 58.200 0.005 0.000 1.051 138 S CB -0.338 62.835 63.200 -0.045 0.000 0.944 138 S HN 0.551 nan 8.310 nan 0.000 0.433 139 E N -0.849 119.378 120.200 0.045 0.000 2.265 139 E HA -0.111 4.243 4.350 0.006 0.000 0.196 139 E C 1.664 178.308 176.600 0.073 0.000 0.996 139 E CA 1.007 57.437 56.400 0.051 0.000 0.832 139 E CB -0.172 29.555 29.700 0.046 0.000 0.756 139 E HN 0.669 nan 8.360 nan 0.000 0.491 140 F N 0.585 120.504 119.950 -0.052 0.000 2.149 140 F HA -0.080 4.450 4.527 0.005 0.000 0.294 140 F C 1.958 177.696 175.800 -0.102 0.000 1.095 140 F CA 0.587 58.563 58.000 -0.041 0.000 1.276 140 F CB -0.056 38.944 39.000 0.001 0.000 1.023 140 F HN -0.025 nan 8.300 nan 0.000 0.480 141 L N 0.477 121.569 121.223 -0.220 0.000 2.046 141 L HA 0.119 4.463 4.340 0.006 0.000 0.208 141 L C 1.904 178.562 176.870 -0.354 0.000 1.077 141 L CA 1.793 56.300 54.840 -0.555 0.000 0.747 141 L CB -1.212 40.447 42.059 -0.667 0.000 0.896 141 L HN 0.503 nan 8.230 nan 0.000 0.432 142 G N -0.560 108.118 108.800 -0.204 0.000 2.620 142 G HA2 -0.418 3.546 3.960 0.006 0.000 0.315 142 G HA3 -0.418 3.546 3.960 0.006 0.000 0.315 142 G C 0.982 175.800 174.900 -0.137 0.000 1.179 142 G CA 0.577 45.596 45.100 -0.136 0.000 0.971 142 G HN 0.346 nan 8.290 nan 0.000 0.544 143 K N 0.867 121.184 120.400 -0.139 0.000 2.402 143 K HA 0.205 4.529 4.320 0.006 0.000 0.204 143 K C 1.207 177.721 176.600 -0.145 0.000 1.056 143 K CA -0.372 55.843 56.287 -0.120 0.000 1.069 143 K CB 0.966 33.414 32.500 -0.086 0.000 0.888 143 K HN 0.386 nan 8.250 nan 0.000 0.546 144 R N 1.826 122.215 120.500 -0.185 0.000 2.734 144 R HA 0.003 4.347 4.340 0.006 0.000 0.266 144 R C -1.567 174.591 176.300 -0.237 0.000 1.044 144 R CA -1.094 54.897 56.100 -0.181 0.000 1.128 144 R CB 0.258 30.430 30.300 -0.213 0.000 1.010 144 R HN -0.115 nan 8.270 nan 0.000 0.461 145 P HA -0.084 nan 4.420 nan 0.000 0.216 145 P C -0.568 176.279 177.300 -0.754 0.000 1.153 145 P CA 1.226 64.020 63.100 -0.511 0.000 0.844 145 P CB 0.227 31.648 31.700 -0.465 0.000 0.787 146 W N -3.213 118.101 121.300 0.023 0.000 2.929 146 W HA 0.445 5.108 4.660 0.006 0.000 0.345 146 W C 1.004 177.472 176.519 -0.085 0.000 1.151 146 W CA -0.910 56.493 57.345 0.098 0.000 1.111 146 W CB 0.027 29.586 29.460 0.164 0.000 1.449 146 W HN -0.300 nan 8.180 nan 0.000 0.572 147 F N 0.940 121.053 119.950 0.273 0.000 2.146 147 F HA -0.124 4.406 4.527 0.006 0.000 0.298 147 F C 2.230 178.064 175.800 0.056 0.000 1.096 147 F CA 2.217 60.268 58.000 0.085 0.000 1.275 147 F CB -0.584 38.470 39.000 0.090 0.000 1.008 147 F HN 0.458 nan 8.300 nan 0.000 0.480 148 A N -0.930 122.046 122.820 0.259 0.000 2.178 148 A HA 0.524 4.848 4.320 0.006 0.000 0.211 148 A C 1.421 179.058 177.584 0.088 0.000 1.157 148 A CA 1.085 53.214 52.037 0.154 0.000 0.780 148 A CB -0.663 18.420 19.000 0.138 0.000 0.828 148 A HN 0.489 nan 8.150 nan 0.000 0.476 149 G N -1.147 107.715 108.800 0.104 0.000 2.451 149 G HA2 -0.013 3.951 3.960 0.006 0.000 0.083 149 G HA3 -0.013 3.951 3.960 0.006 0.000 0.083 149 G C -0.412 174.587 174.900 0.166 0.000 1.107 149 G CA 0.305 45.453 45.100 0.080 0.000 1.117 149 G HN -0.061 nan 8.290 nan 0.000 0.454 150 D N 1.219 121.719 120.400 0.166 0.000 2.349 150 D HA 0.195 4.839 4.640 0.006 0.000 0.215 150 D C 0.429 176.930 176.300 0.335 0.000 1.016 150 D CA 0.886 55.017 54.000 0.218 0.000 0.870 150 D CB 0.352 41.225 40.800 0.122 0.000 0.917 150 D HN 0.245 nan 8.370 nan 0.000 0.524 151 K N -0.067 120.488 120.400 0.259 0.000 2.435 151 K HA 0.379 4.703 4.320 0.006 0.000 0.251 151 K C -0.596 175.877 176.600 -0.212 0.000 0.954 151 K CA -0.847 55.475 56.287 0.059 0.000 0.820 151 K CB 3.104 35.634 32.500 0.050 0.000 1.292 151 K HN -0.301 nan 8.250 nan 0.000 0.436 152 V N 1.118 120.600 119.914 -0.721 0.000 2.740 152 V HA 0.172 4.296 4.120 0.006 0.000 0.303 152 V C 0.499 176.485 176.094 -0.179 0.000 1.054 152 V CA -0.153 61.686 62.300 -0.769 0.000 1.106 152 V CB 0.307 31.516 31.823 -1.024 0.000 0.957 152 V HN 1.020 nan 8.190 nan 0.000 0.486 153 T N 0.661 115.211 114.554 -0.007 0.000 2.831 153 T HA 0.465 4.819 4.350 0.006 0.000 0.287 153 T C 0.537 175.364 174.700 0.211 0.000 1.070 153 T CA -0.025 62.138 62.100 0.105 0.000 1.010 153 T CB 1.229 70.144 68.868 0.079 0.000 1.264 153 T HN 0.672 nan 8.240 nan 0.000 0.532 154 Y N 0.873 121.259 120.300 0.143 0.000 2.403 154 Y HA 0.056 4.609 4.550 0.005 0.000 0.291 154 Y C 2.068 178.152 175.900 0.307 0.000 1.143 154 Y CA 1.100 59.293 58.100 0.154 0.000 1.257 154 Y CB -1.382 37.066 38.460 -0.020 0.000 0.984 154 Y HN 0.394 nan 8.280 nan 0.000 0.550 155 V N -1.556 118.124 119.914 -0.390 0.000 2.626 155 V HA -0.195 3.929 4.120 0.006 0.000 0.252 155 V C 1.694 177.785 176.094 -0.005 0.000 1.067 155 V CA 1.941 64.067 62.300 -0.290 0.000 1.081 155 V CB -0.631 30.981 31.823 -0.352 0.000 0.686 155 V HN 0.326 nan 8.190 nan 0.000 0.468 156 D N 0.479 120.988 120.400 0.183 0.000 2.263 156 D HA -0.108 4.535 4.640 0.006 0.000 0.208 156 D C 1.858 178.155 176.300 -0.005 0.000 0.971 156 D CA 1.452 55.638 54.000 0.310 0.000 0.867 156 D CB -0.188 40.882 40.800 0.451 0.000 0.929 156 D HN 0.581 nan 8.370 nan 0.000 0.492 157 F N 0.739 120.721 119.950 0.053 0.000 2.128 157 F HA 0.008 4.538 4.527 0.006 0.000 0.295 157 F C 2.475 178.268 175.800 -0.012 0.000 1.100 157 F CA 0.416 58.419 58.000 0.004 0.000 1.260 157 F CB -0.775 38.287 39.000 0.105 0.000 1.009 157 F HN -0.114 nan 8.300 nan 0.000 0.476 158 L N -0.288 121.030 121.223 0.158 0.000 2.017 158 L HA -0.189 4.155 4.340 0.006 0.000 0.208 158 L C 2.717 179.537 176.870 -0.084 0.000 1.073 158 L CA 1.291 56.160 54.840 0.048 0.000 0.745 158 L CB -1.149 40.930 42.059 0.034 0.000 0.894 158 L HN 0.157 nan 8.230 nan 0.000 0.432 159 A N -0.690 122.009 122.820 -0.201 0.000 1.898 159 A HA -0.267 4.057 4.320 0.006 0.000 0.216 159 A C 2.216 179.699 177.584 -0.168 0.000 1.181 159 A CA 1.379 53.166 52.037 -0.416 0.000 0.620 159 A CB -0.887 17.492 19.000 -1.035 0.000 0.819 159 A HN 0.467 nan 8.150 nan 0.000 0.442 160 Y N 1.197 121.434 120.300 -0.105 0.000 2.128 160 Y HA -0.280 4.274 4.550 0.006 0.000 0.284 160 Y C 2.040 177.897 175.900 -0.072 0.000 1.154 160 Y CA 2.251 60.272 58.100 -0.131 0.000 1.149 160 Y CB -0.533 37.331 38.460 -0.993 0.000 0.976 160 Y HN 0.448 nan 8.280 nan 0.000 0.505 161 D N -0.039 120.267 120.400 -0.155 0.000 2.087 161 D HA -0.217 4.427 4.640 0.006 0.000 0.192 161 D C 2.064 178.297 176.300 -0.111 0.000 0.993 161 D CA 1.749 55.694 54.000 -0.091 0.000 0.828 161 D CB -0.488 40.392 40.800 0.135 0.000 0.968 161 D HN 0.352 nan 8.370 nan 0.000 0.448 162 I N 0.268 120.784 120.570 -0.090 0.000 2.361 162 I HA -0.126 4.048 4.170 0.006 0.000 0.251 162 I C 2.059 178.157 176.117 -0.033 0.000 1.133 162 I CA 0.920 62.208 61.300 -0.020 0.000 1.413 162 I CB -0.373 37.597 38.000 -0.050 0.000 1.073 162 I HN 0.182 nan 8.210 nan 0.000 0.424 163 L N -0.508 120.596 121.223 -0.198 0.000 2.044 163 L HA -0.174 4.170 4.340 0.006 0.000 0.205 163 L C 2.222 179.088 176.870 -0.006 0.000 1.075 163 L CA 1.660 56.410 54.840 -0.149 0.000 0.747 163 L CB -0.778 41.167 42.059 -0.189 0.000 0.903 163 L HN 0.216 nan 8.230 nan 0.000 0.435 164 D N -0.068 120.236 120.400 -0.161 0.000 2.087 164 D HA -0.239 4.405 4.640 0.006 0.000 0.192 164 D C 2.242 178.583 176.300 0.068 0.000 0.993 164 D CA 1.582 55.509 54.000 -0.122 0.000 0.828 164 D CB 0.031 40.535 40.800 -0.494 0.000 0.968 164 D HN 0.240 nan 8.370 nan 0.000 0.448 165 Q N -1.228 118.611 119.800 0.065 0.000 2.112 165 Q HA -0.229 4.114 4.340 0.006 0.000 0.206 165 Q C 2.257 178.381 176.000 0.207 0.000 0.987 165 Q CA 1.444 57.333 55.803 0.142 0.000 0.858 165 Q CB -0.397 28.402 28.738 0.100 0.000 0.905 165 Q HN 0.504 nan 8.270 nan 0.000 0.420 166 Y N -0.169 120.201 120.300 0.116 0.000 2.242 166 Y HA -0.198 4.356 4.550 0.007 0.000 0.291 166 Y C 2.276 178.334 175.900 0.262 0.000 1.137 166 Y CA 1.416 59.609 58.100 0.156 0.000 1.181 166 Y CB -0.353 38.158 38.460 0.085 0.000 0.989 166 Y HN 0.317 nan 8.280 nan 0.000 0.527 167 H N -0.545 118.681 119.070 0.260 0.000 2.387 167 H HA -0.158 4.401 4.556 0.007 0.000 0.299 167 H C 2.058 177.505 175.328 0.198 0.000 1.090 167 H CA 1.528 57.694 56.048 0.197 0.000 1.332 167 H CB -0.075 29.771 29.762 0.139 0.000 1.386 167 H HN 0.304 nan 8.280 nan 0.000 0.516 168 I N -0.168 120.512 120.570 0.183 0.000 2.315 168 I HA -0.260 3.914 4.170 0.006 0.000 0.248 168 I C 2.198 178.484 176.117 0.281 0.000 1.117 168 I CA 0.812 62.221 61.300 0.181 0.000 1.404 168 I CB -0.265 37.887 38.000 0.253 0.000 1.071 168 I HN 0.203 nan 8.210 nan 0.000 0.419 169 F N 1.295 121.299 119.950 0.089 0.000 2.186 169 F HA -0.114 4.417 4.527 0.007 0.000 0.299 169 F C 1.239 177.015 175.800 -0.040 0.000 1.090 169 F CA 1.069 58.980 58.000 -0.148 0.000 1.307 169 F CB 0.385 39.108 39.000 -0.462 0.000 1.019 169 F HN -0.069 nan 8.300 nan 0.000 0.489 170 E N -0.362 119.964 120.200 0.210 0.000 2.761 170 E HA 0.269 4.623 4.350 0.006 0.000 0.266 170 E C -2.149 174.560 176.600 0.182 0.000 1.097 170 E CA -2.826 53.670 56.400 0.161 0.000 0.773 170 E CB 0.871 30.723 29.700 0.252 0.000 1.453 170 E HN -0.072 nan 8.360 nan 0.000 0.388 171 P HA -0.184 nan 4.420 nan 0.000 0.217 171 P C 0.252 177.688 177.300 0.227 0.000 1.151 171 P CA 1.426 64.506 63.100 -0.033 0.000 0.849 171 P CB 0.282 31.944 31.700 -0.062 0.000 0.787 172 K N -0.785 119.727 120.400 0.188 0.000 2.505 172 K HA 0.020 4.344 4.320 0.006 0.000 0.192 172 K C 1.786 178.513 176.600 0.213 0.000 1.025 172 K CA 0.556 56.957 56.287 0.190 0.000 1.086 172 K CB -0.729 31.838 32.500 0.111 0.000 0.840 172 K HN 0.332 nan 8.250 nan 0.000 0.514 173 C N -0.675 118.793 119.300 0.280 0.000 2.456 173 C HA 0.100 4.564 4.460 0.006 0.000 0.279 173 C C 1.481 176.645 174.990 0.289 0.000 1.427 173 C CA -0.051 59.127 59.018 0.267 0.000 1.778 173 C CB -0.638 27.277 27.740 0.292 0.000 1.842 173 C HN 0.248 nan 8.230 nan 0.000 0.531 174 L N 0.790 122.147 121.223 0.224 0.000 2.693 174 L HA 0.277 4.621 4.340 0.006 0.000 0.235 174 L C 1.697 178.652 176.870 0.141 0.000 1.127 174 L CA 0.918 55.883 54.840 0.208 0.000 0.914 174 L CB -0.423 41.586 42.059 -0.084 0.000 1.193 174 L HN 0.157 nan 8.230 nan 0.000 0.502 175 D N 0.639 121.091 120.400 0.087 0.000 2.104 175 D HA -0.157 4.487 4.640 0.006 0.000 0.194 175 D C 2.132 178.368 176.300 -0.107 0.000 0.994 175 D CA 1.588 55.594 54.000 0.010 0.000 0.830 175 D CB 0.059 40.871 40.800 0.021 0.000 0.959 175 D HN 0.277 nan 8.370 nan 0.000 0.452 176 A N -0.223 122.429 122.820 -0.281 0.000 2.225 176 A HA -0.072 4.252 4.320 0.006 0.000 0.215 176 A C 0.332 177.432 177.584 -0.807 0.000 1.164 176 A CA 0.492 52.155 52.037 -0.624 0.000 0.710 176 A CB -0.592 17.812 19.000 -0.992 0.000 0.780 176 A HN 0.157 nan 8.150 nan 0.000 0.473 177 F N -1.295 118.657 119.950 0.002 0.000 2.449 177 F HA 0.346 4.877 4.527 0.007 0.000 0.329 177 F C -1.914 173.883 175.800 -0.005 0.000 1.245 177 F CA -2.445 55.554 58.000 -0.000 0.000 1.193 177 F CB 0.849 39.853 39.000 0.007 0.000 1.425 177 F HN -0.046 nan 8.300 nan 0.000 0.544 178 P HA -0.274 nan 4.420 nan 0.000 0.217 178 P C 1.568 178.909 177.300 0.068 0.000 1.162 178 P CA 1.875 65.008 63.100 0.055 0.000 0.901 178 P CB 0.146 31.857 31.700 0.017 0.000 0.793 179 N N -0.325 118.417 118.700 0.070 0.000 2.348 179 N HA -0.147 4.597 4.740 0.006 0.000 0.185 179 N C 1.522 177.076 175.510 0.073 0.000 1.019 179 N CA 1.471 54.542 53.050 0.036 0.000 0.880 179 N CB -1.391 37.094 38.487 -0.003 0.000 0.965 179 N HN 0.252 nan 8.380 nan 0.000 0.437 180 L N -0.182 121.110 121.223 0.115 0.000 2.168 180 L HA 0.111 4.454 4.340 0.006 0.000 0.203 180 L C 2.439 179.405 176.870 0.160 0.000 1.078 180 L CA 0.609 55.539 54.840 0.150 0.000 0.780 180 L CB -0.313 41.809 42.059 0.104 0.000 0.939 180 L HN 0.034 nan 8.230 nan 0.000 0.451 181 K N 0.396 120.854 120.400 0.097 0.000 2.063 181 K HA -0.191 4.133 4.320 0.006 0.000 0.208 181 K C 1.652 178.300 176.600 0.079 0.000 1.048 181 K CA 1.718 58.040 56.287 0.058 0.000 0.928 181 K CB -0.195 32.327 32.500 0.037 0.000 0.713 181 K HN 0.235 nan 8.250 nan 0.000 0.442 182 D N 0.321 120.764 120.400 0.071 0.000 2.117 182 D HA -0.159 4.485 4.640 0.006 0.000 0.197 182 D C 1.580 177.908 176.300 0.047 0.000 0.987 182 D CA 0.840 54.864 54.000 0.040 0.000 0.829 182 D CB -0.262 40.542 40.800 0.007 0.000 0.961 182 D HN 0.137 nan 8.370 nan 0.000 0.460 183 F N 1.193 121.127 119.950 -0.026 0.000 2.146 183 F HA -0.091 4.441 4.527 0.007 0.000 0.298 183 F C 1.978 177.850 175.800 0.121 0.000 1.096 183 F CA 1.033 59.020 58.000 -0.023 0.000 1.275 183 F CB -0.258 38.742 39.000 0.000 0.000 1.008 183 F HN -0.119 nan 8.300 nan 0.000 0.480 184 L N 0.266 121.573 121.223 0.140 0.000 2.081 184 L HA -0.252 4.092 4.340 0.006 0.000 0.212 184 L C 2.756 179.694 176.870 0.113 0.000 1.080 184 L CA 1.402 56.349 54.840 0.177 0.000 0.754 184 L CB -1.194 41.008 42.059 0.238 0.000 0.893 184 L HN 0.346 nan 8.230 nan 0.000 0.433 185 A N -0.473 122.376 122.820 0.049 0.000 1.975 185 A HA -0.141 4.183 4.320 0.006 0.000 0.215 185 A C 2.423 179.988 177.584 -0.032 0.000 1.170 185 A CA 0.862 52.917 52.037 0.030 0.000 0.656 185 A CB -0.387 18.632 19.000 0.032 0.000 0.821 185 A HN 0.317 nan 8.150 nan 0.000 0.449 186 R N -1.473 118.965 120.500 -0.104 0.000 2.075 186 R HA -0.130 4.214 4.340 0.006 0.000 0.232 186 R C 1.907 178.174 176.300 -0.055 0.000 1.126 186 R CA 1.724 57.746 56.100 -0.130 0.000 0.963 186 R CB -0.452 29.667 30.300 -0.303 0.000 0.858 186 R HN 0.440 nan 8.270 nan 0.000 0.435 187 F N 2.027 121.811 119.950 -0.276 0.000 2.046 187 F HA -0.172 4.358 4.527 0.006 0.000 0.297 187 F C 2.011 177.643 175.800 -0.281 0.000 1.123 187 F CA 1.974 59.800 58.000 -0.291 0.000 1.199 187 F CB -0.186 38.446 39.000 -0.612 0.000 0.972 187 F HN 0.086 nan 8.300 nan 0.000 0.474 188 E N -0.454 119.658 120.200 -0.147 0.000 2.267 188 E HA -0.186 4.168 4.350 0.006 0.000 0.197 188 E C 2.238 178.759 176.600 -0.132 0.000 0.998 188 E CA 0.804 57.124 56.400 -0.133 0.000 0.830 188 E CB -0.571 29.145 29.700 0.026 0.000 0.751 188 E HN 0.592 nan 8.360 nan 0.000 0.491 189 G N 0.620 109.355 108.800 -0.109 0.000 2.712 189 G HA2 -0.003 3.961 3.960 0.006 0.000 0.212 189 G HA3 -0.003 3.961 3.960 0.006 0.000 0.212 189 G C 0.700 175.550 174.900 -0.083 0.000 1.142 189 G CA -0.261 44.797 45.100 -0.070 0.000 0.789 189 G HN 0.022 nan 8.290 nan 0.000 0.535 190 L N 0.632 121.762 121.223 -0.156 0.000 2.485 190 L HA 0.078 4.422 4.340 0.006 0.000 0.275 190 L C 1.909 178.718 176.870 -0.102 0.000 1.207 190 L CA -0.282 54.483 54.840 -0.126 0.000 0.855 190 L CB 0.855 42.772 42.059 -0.237 0.000 1.114 190 L HN 0.145 nan 8.230 nan 0.000 0.485 191 K N 2.522 122.878 120.400 -0.074 0.000 1.978 191 K HA -0.215 4.109 4.320 0.006 0.000 0.214 191 K C 1.661 178.220 176.600 -0.068 0.000 1.049 191 K CA 1.944 58.188 56.287 -0.071 0.000 0.939 191 K CB 0.108 32.562 32.500 -0.076 0.000 0.721 191 K HN 0.404 nan 8.250 nan 0.000 0.441 192 K N 0.361 120.710 120.400 -0.085 0.000 2.362 192 K HA -0.032 4.292 4.320 0.006 0.000 0.200 192 K C 1.800 178.413 176.600 0.023 0.000 1.046 192 K CA 0.692 56.950 56.287 -0.048 0.000 0.952 192 K CB 0.057 32.498 32.500 -0.098 0.000 0.753 192 K HN 0.228 nan 8.250 nan 0.000 0.466 193 I N -0.332 120.228 120.570 -0.017 0.000 2.400 193 I HA -0.077 4.097 4.170 0.006 0.000 0.248 193 I C 2.218 178.325 176.117 -0.017 0.000 1.109 193 I CA 0.997 62.297 61.300 -0.001 0.000 1.425 193 I CB -1.193 36.653 38.000 -0.257 0.000 1.094 193 I HN 0.111 nan 8.210 nan 0.000 0.425 194 S N 1.183 116.839 115.700 -0.073 0.000 2.359 194 S HA -0.182 4.291 4.470 0.006 0.000 0.224 194 S C 2.293 176.859 174.600 -0.058 0.000 1.035 194 S CA 1.722 59.875 58.200 -0.078 0.000 1.018 194 S CB -0.195 62.963 63.200 -0.070 0.000 0.876 194 S HN 0.445 nan 8.310 nan 0.000 0.448 195 A N 0.258 123.068 122.820 -0.016 0.000 1.883 195 A HA -0.119 4.205 4.320 0.006 0.000 0.217 195 A C 2.096 179.712 177.584 0.054 0.000 1.186 195 A CA 1.927 53.971 52.037 0.011 0.000 0.624 195 A CB -1.346 17.666 19.000 0.020 0.000 0.822 195 A HN 0.789 nan 8.150 nan 0.000 0.444 196 Y N -0.008 120.265 120.300 -0.045 0.000 2.274 196 Y HA -0.122 4.432 4.550 0.007 0.000 0.290 196 Y C 2.211 178.052 175.900 -0.097 0.000 1.145 196 Y CA 1.787 59.883 58.100 -0.006 0.000 1.203 196 Y CB -0.360 38.137 38.460 0.062 0.000 0.984 196 Y HN 0.290 nan 8.280 nan 0.000 0.533 197 M N -0.279 119.069 119.600 -0.419 0.000 2.279 197 M HA -0.195 4.289 4.480 0.006 0.000 0.264 197 M C 1.562 177.514 176.300 -0.579 0.000 1.062 197 M CA 1.695 56.408 55.300 -0.978 0.000 1.099 197 M CB -0.098 32.070 32.600 -0.720 0.000 1.394 197 M HN 0.122 nan 8.290 nan 0.000 0.426 198 K N -0.245 119.998 120.400 -0.261 0.000 2.400 198 K HA 0.049 4.373 4.320 0.006 0.000 0.194 198 K C 0.948 177.518 176.600 -0.051 0.000 1.033 198 K CA 0.087 56.305 56.287 -0.115 0.000 1.021 198 K CB 0.174 32.632 32.500 -0.071 0.000 0.808 198 K HN 0.277 nan 8.250 nan 0.000 0.505 199 S N 0.034 115.705 115.700 -0.048 0.000 2.624 199 S HA 0.035 4.509 4.470 0.006 0.000 0.263 199 S C 1.436 176.064 174.600 0.046 0.000 1.287 199 S CA -0.186 58.032 58.200 0.029 0.000 0.990 199 S CB 1.510 64.780 63.200 0.116 0.000 0.950 199 S HN 0.191 nan 8.310 nan 0.000 0.561 200 S N 1.136 116.875 115.700 0.064 0.000 2.423 200 S HA -0.111 4.363 4.470 0.006 0.000 0.231 200 S C 1.679 176.332 174.600 0.087 0.000 1.014 200 S CA 0.543 58.781 58.200 0.063 0.000 0.965 200 S CB -0.584 62.645 63.200 0.049 0.000 0.785 200 S HN 0.795 nan 8.310 nan 0.000 0.495 201 R N -0.469 120.113 120.500 0.136 0.000 2.148 201 R HA 0.121 4.465 4.340 0.006 0.000 0.223 201 R C 0.245 176.651 176.300 0.176 0.000 1.088 201 R CA 0.388 56.616 56.100 0.213 0.000 0.985 201 R CB -0.496 30.027 30.300 0.372 0.000 0.880 201 R HN 0.462 nan 8.270 nan 0.000 0.451 202 Y N 1.840 122.042 120.300 -0.164 0.000 2.805 202 Y HA -0.009 4.545 4.550 0.006 0.000 0.331 202 Y C -0.244 175.624 175.900 -0.053 0.000 1.241 202 Y CA -0.078 57.845 58.100 -0.295 0.000 1.546 202 Y CB 0.370 38.583 38.460 -0.413 0.000 1.248 202 Y HN -0.052 nan 8.280 nan 0.000 0.559 203 L N 6.004 126.965 121.223 -0.436 0.000 2.490 203 L HA 0.332 4.675 4.340 0.006 0.000 0.256 203 L C 0.257 176.778 176.870 -0.581 0.000 1.089 203 L CA 0.402 55.027 54.840 -0.357 0.000 0.916 203 L CB 0.984 42.992 42.059 -0.085 0.000 1.188 203 L HN 0.706 nan 8.230 nan 0.000 0.476 204 S N 0.527 115.794 115.700 -0.722 0.000 2.377 204 S HA 0.103 4.577 4.470 0.006 0.000 0.223 204 S C 0.759 175.128 174.600 -0.384 0.000 1.030 204 S CA 1.226 59.066 58.200 -0.600 0.000 0.970 204 S CB 0.060 63.061 63.200 -0.331 0.000 0.830 204 S HN 0.804 nan 8.310 nan 0.000 0.473 205 T N -0.211 114.172 114.554 -0.284 0.000 2.864 205 T HA 0.607 4.961 4.350 0.006 0.000 0.299 205 T C -3.237 171.344 174.700 -0.198 0.000 1.166 205 T CA -1.867 60.084 62.100 -0.248 0.000 1.007 205 T CB 1.530 70.261 68.868 -0.228 0.000 1.219 205 T HN -0.134 nan 8.240 nan 0.000 0.506 206 P HA 0.407 nan 4.420 nan 0.000 0.272 206 P C 0.487 177.619 177.300 -0.280 0.000 1.240 206 P CA -0.576 62.368 63.100 -0.259 0.000 0.791 206 P CB 0.972 32.547 31.700 -0.208 0.000 0.978 207 I N -1.317 119.011 120.570 -0.402 0.000 2.556 207 I HA 0.013 4.187 4.170 0.006 0.000 0.251 207 I C 0.821 176.571 176.117 -0.612 0.000 1.105 207 I CA 0.833 61.801 61.300 -0.553 0.000 1.436 207 I CB -0.127 37.444 38.000 -0.715 0.000 1.139 207 I HN 0.130 nan 8.210 nan 0.000 0.438 208 F N 0.490 120.373 119.950 -0.112 0.000 2.525 208 F HA 0.353 4.883 4.527 0.006 0.000 0.346 208 F C 1.094 176.822 175.800 -0.120 0.000 1.072 208 F CA -1.137 56.819 58.000 -0.075 0.000 1.033 208 F CB 0.599 39.511 39.000 -0.146 0.000 1.324 208 F HN -0.141 nan 8.300 nan 0.000 0.491 209 S N -0.205 115.580 115.700 0.141 0.000 2.652 209 S HA 0.285 4.759 4.470 0.006 0.000 0.267 209 S C 0.717 175.270 174.600 -0.079 0.000 1.201 209 S CA -0.649 57.518 58.200 -0.054 0.000 0.996 209 S CB 0.646 63.731 63.200 -0.192 0.000 1.054 209 S HN 0.601 nan 8.310 nan 0.000 0.561 210 K N -0.186 120.160 120.400 -0.090 0.000 2.283 210 K HA 0.043 4.367 4.320 0.006 0.000 0.202 210 K C 1.675 178.234 176.600 -0.068 0.000 1.048 210 K CA 0.563 56.849 56.287 -0.001 0.000 0.948 210 K CB -0.473 32.131 32.500 0.174 0.000 0.742 210 K HN 0.384 nan 8.250 nan 0.000 0.458 211 L N 1.051 122.083 121.223 -0.319 0.000 2.056 211 L HA -0.003 4.341 4.340 0.006 0.000 0.207 211 L C 1.503 178.205 176.870 -0.280 0.000 1.078 211 L CA 0.809 55.415 54.840 -0.389 0.000 0.749 211 L CB -1.658 40.229 42.059 -0.287 0.000 0.901 211 L HN 0.056 nan 8.230 nan 0.000 0.433 212 A N 0.274 122.788 122.820 -0.510 0.000 2.521 212 A HA -0.026 4.298 4.320 0.006 0.000 0.237 212 A C 1.272 178.574 177.584 -0.470 0.000 1.087 212 A CA 0.161 51.667 52.037 -0.886 0.000 0.777 212 A CB 0.192 18.682 19.000 -0.849 0.000 1.035 212 A HN 0.382 nan 8.150 nan 0.000 0.510 213 Q N -1.301 118.191 119.800 -0.514 0.000 2.396 213 Q HA 0.076 4.420 4.340 0.006 0.000 0.209 213 Q C -0.506 175.163 176.000 -0.552 0.000 0.906 213 Q CA 0.464 55.989 55.803 -0.464 0.000 0.927 213 Q CB 0.490 28.907 28.738 -0.535 0.000 1.069 213 Q HN 0.730 nan 8.270 nan 0.000 0.523 214 W N 0.366 121.247 121.300 -0.699 0.000 2.998 214 W HA 0.347 5.011 4.660 0.006 0.000 0.335 214 W C -0.107 176.337 176.519 -0.125 0.000 1.110 214 W CA -0.518 56.549 57.345 -0.463 0.000 1.230 214 W CB 1.365 30.480 29.460 -0.575 0.000 1.405 214 W HN -0.067 nan 8.180 nan 0.000 0.493 215 S N 4.007 119.013 115.700 -1.156 0.000 3.524 215 S HA -0.324 4.149 4.470 0.006 0.000 0.377 215 S C 0.405 174.721 174.600 -0.472 0.000 0.949 215 S CA 1.626 59.189 58.200 -1.061 0.000 1.264 215 S CB -1.415 60.828 63.200 -1.594 0.000 0.918 215 S HN 0.831 nan 8.310 nan 0.000 0.517 216 N N 0.814 119.311 118.700 -0.340 0.000 2.205 216 N HA 0.203 4.947 4.740 0.006 0.000 0.201 216 N C -0.058 175.361 175.510 -0.153 0.000 1.128 216 N CA 0.241 53.173 53.050 -0.196 0.000 0.867 216 N CB 0.231 38.610 38.487 -0.179 0.000 0.996 216 N HN 0.932 nan 8.380 nan 0.000 0.503 217 K N 0.000 120.294 120.400 -0.176 0.000 2.780 217 K HA 0.000 4.324 4.320 0.006 0.000 0.191 217 K CA 0.000 56.212 56.287 -0.125 0.000 0.838 217 K CB 0.000 32.439 32.500 -0.102 0.000 1.064 217 K HN 0.000 nan 8.250 nan 0.000 0.543