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 1sfy_1_B DATA FIRST_RESID 1 DATA SEQUENCE VETISFSFSE FEPGNDNLTL QGASLITQSG VLQLTKINQN GMPAWDSTGR DATA SEQUENCE TLYAKPVHIW DMTTGTVASF ETRFSFSIEQ PYTRPLPADG LVFFMGPTKS DATA SEQUENCE KPAQGYGYLG IFNNSKQDNS YQTLGVEFDT FSNQWDPPQV PHIGIDVNSI DATA SEQUENCE RSIKTQPFQL DNGQVANVVI KYDASSKLLH AVLVYPSSGA IYTIAEIVDV DATA SEQUENCE KQVLPEWVDV GLSGATGAQR DAAETHDVYS WSFQASLPE 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.111 176.094 0.028 0.000 1.182 1 V CA 0.000 62.311 62.300 0.018 0.000 1.235 1 V CB 0.000 31.830 31.823 0.012 0.000 1.184 2 E N 0.091 120.315 120.200 0.040 0.000 2.316 2 E HA 0.617 4.967 4.350 -0.000 0.000 0.275 2 E C -0.427 176.204 176.600 0.052 0.000 1.029 2 E CA -0.181 56.257 56.400 0.064 0.000 0.871 2 E CB 1.456 31.222 29.700 0.110 0.000 1.022 2 E HN 0.347 nan 8.360 nan 0.000 0.418 3 T N 3.535 118.124 114.554 0.058 0.000 2.876 3 T HA 0.475 4.825 4.350 -0.000 0.000 0.289 3 T C -0.939 173.806 174.700 0.074 0.000 1.014 3 T CA -0.641 61.485 62.100 0.044 0.000 0.986 3 T CB 1.128 70.003 68.868 0.012 0.000 1.021 3 T HN 0.518 nan 8.240 nan 0.000 0.458 4 I N 1.919 122.539 120.570 0.084 0.000 2.646 4 I HA 0.811 4.981 4.170 -0.000 0.000 0.299 4 I C -0.828 175.319 176.117 0.050 0.000 1.036 4 I CA -0.126 61.255 61.300 0.135 0.000 1.074 4 I CB 2.013 40.158 38.000 0.242 0.000 1.258 4 I HN 0.612 nan 8.210 nan 0.000 0.430 5 S N 6.912 122.632 115.700 0.034 0.000 2.570 5 S HA 0.722 5.192 4.470 -0.000 0.000 0.286 5 S C -1.497 173.036 174.600 -0.111 0.000 1.143 5 S CA -0.564 57.563 58.200 -0.122 0.000 0.921 5 S CB 0.343 63.465 63.200 -0.130 0.000 1.108 5 S HN 0.680 nan 8.310 nan 0.000 0.456 6 F N 1.328 121.078 119.950 -0.333 0.000 2.626 6 F HA 0.906 5.433 4.527 -0.000 0.000 0.311 6 F C -0.511 174.971 175.800 -0.531 0.000 1.088 6 F CA -0.902 56.790 58.000 -0.513 0.000 0.949 6 F CB 1.700 40.220 39.000 -0.801 0.000 1.322 6 F HN 0.465 nan 8.300 nan 0.000 0.461 7 S N 2.279 117.755 115.700 -0.372 0.000 2.609 7 S HA 0.570 5.040 4.470 -0.000 0.000 0.250 7 S C -1.996 172.415 174.600 -0.314 0.000 1.112 7 S CA -0.383 57.650 58.200 -0.278 0.000 1.102 7 S CB -0.175 62.913 63.200 -0.188 0.000 1.124 7 S HN 0.526 nan 8.310 nan 0.000 0.460 8 F N 3.103 123.115 119.950 0.105 0.000 2.350 8 F HA 0.389 4.916 4.527 -0.000 0.000 0.365 8 F C 1.657 177.374 175.800 -0.138 0.000 1.122 8 F CA -0.528 57.440 58.000 -0.053 0.000 1.139 8 F CB 1.480 40.374 39.000 -0.177 0.000 1.220 8 F HN 0.498 nan 8.300 nan 0.000 0.499 9 S N 1.569 117.301 115.700 0.053 0.000 2.423 9 S HA -0.088 4.382 4.470 -0.000 0.000 0.231 9 S C 0.462 175.051 174.600 -0.019 0.000 1.014 9 S CA 0.946 59.161 58.200 0.026 0.000 0.965 9 S CB -0.378 62.840 63.200 0.030 0.000 0.785 9 S HN 0.810 nan 8.310 nan 0.000 0.495 10 E N -1.299 118.843 120.200 -0.097 0.000 2.437 10 E HA 0.474 4.824 4.350 -0.000 0.000 0.280 10 E C -1.634 174.771 176.600 -0.325 0.000 1.044 10 E CA -0.962 55.342 56.400 -0.160 0.000 0.826 10 E CB 0.485 30.204 29.700 0.031 0.000 1.358 10 E HN 0.007 nan 8.360 nan 0.000 0.459 11 F N 0.672 120.697 119.950 0.125 0.000 2.422 11 F HA 0.382 4.909 4.527 -0.000 0.000 0.333 11 F C 0.311 176.121 175.800 0.016 0.000 1.095 11 F CA -0.602 57.408 58.000 0.017 0.000 1.038 11 F CB 1.764 40.745 39.000 -0.032 0.000 1.156 11 F HN 0.488 nan 8.300 nan 0.000 0.483 12 E N 4.329 124.623 120.200 0.156 0.000 2.165 12 E HA 0.409 4.759 4.350 -0.000 0.000 0.266 12 E C -2.735 173.903 176.600 0.064 0.000 0.889 12 E CA -2.459 54.001 56.400 0.100 0.000 0.756 12 E CB 1.502 31.256 29.700 0.090 0.000 1.131 12 E HN 0.229 nan 8.360 nan 0.000 0.411 13 P HA 0.095 nan 4.420 nan 0.000 0.266 13 P C 0.346 177.653 177.300 0.011 0.000 1.195 13 P CA 0.922 64.035 63.100 0.021 0.000 0.768 13 P CB 0.696 32.409 31.700 0.022 0.000 0.838 14 G N 1.495 110.290 108.800 -0.008 0.000 2.162 14 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.260 14 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.260 14 G C 0.415 175.310 174.900 -0.009 0.000 0.976 14 G CA -0.270 44.824 45.100 -0.010 0.000 0.655 14 G HN 0.738 nan 8.290 nan 0.000 0.533 15 N N 0.867 119.560 118.700 -0.011 0.000 2.483 15 N HA 0.088 4.828 4.740 -0.000 0.000 0.264 15 N C 0.942 176.434 175.510 -0.030 0.000 1.197 15 N CA 0.503 53.551 53.050 -0.004 0.000 0.927 15 N CB 0.430 38.907 38.487 -0.017 0.000 1.065 15 N HN 0.262 nan 8.380 nan 0.000 0.461 16 D N 2.743 123.132 120.400 -0.019 0.000 2.183 16 D HA -0.103 4.537 4.640 -0.000 0.000 0.203 16 D C 0.601 176.843 176.300 -0.096 0.000 0.969 16 D CA 0.948 54.918 54.000 -0.049 0.000 0.842 16 D CB 0.047 40.826 40.800 -0.036 0.000 0.957 16 D HN 0.654 nan 8.370 nan 0.000 0.484 17 N N 0.174 118.821 118.700 -0.089 0.000 2.571 17 N HA -0.032 4.708 4.740 -0.000 0.000 0.189 17 N C -0.318 175.024 175.510 -0.280 0.000 1.154 17 N CA 0.032 52.942 53.050 -0.234 0.000 0.907 17 N CB 0.409 38.836 38.487 -0.100 0.000 0.977 17 N HN -0.004 nan 8.380 nan 0.000 0.449 18 L N 0.674 121.798 121.223 -0.165 0.000 2.356 18 L HA 0.296 4.636 4.340 -0.000 0.000 0.277 18 L C -0.252 176.548 176.870 -0.115 0.000 0.996 18 L CA -0.289 54.469 54.840 -0.137 0.000 0.822 18 L CB 1.786 43.749 42.059 -0.160 0.000 1.256 18 L HN -0.256 nan 8.230 nan 0.000 0.413 19 T N 4.847 119.345 114.554 -0.094 0.000 2.756 19 T HA 0.562 4.912 4.350 -0.000 0.000 0.290 19 T C -0.301 174.354 174.700 -0.074 0.000 0.985 19 T CA -0.387 61.664 62.100 -0.081 0.000 0.955 19 T CB 0.616 69.440 68.868 -0.072 0.000 0.930 19 T HN 0.085 nan 8.240 nan 0.000 0.451 20 L N 4.189 125.363 121.223 -0.082 0.000 2.289 20 L HA 0.465 4.805 4.340 -0.000 0.000 0.285 20 L C 0.419 177.243 176.870 -0.076 0.000 1.049 20 L CA 0.047 54.834 54.840 -0.090 0.000 0.804 20 L CB 1.145 43.144 42.059 -0.099 0.000 1.195 20 L HN 0.594 nan 8.230 nan 0.000 0.428 21 Q N 1.169 120.923 119.800 -0.077 0.000 2.433 21 Q HA 0.717 5.057 4.340 -0.000 0.000 0.279 21 Q C 0.452 176.402 176.000 -0.084 0.000 1.105 21 Q CA -0.455 55.304 55.803 -0.072 0.000 0.815 21 Q CB 2.262 30.963 28.738 -0.062 0.000 1.403 21 Q HN 0.799 nan 8.270 nan 0.000 0.435 22 G N 1.066 109.816 108.800 -0.084 0.000 2.582 22 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.288 22 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.288 22 G C 0.656 175.504 174.900 -0.087 0.000 1.247 22 G CA 0.287 45.332 45.100 -0.092 0.000 0.972 22 G HN 0.869 nan 8.290 nan 0.000 0.557 23 A N -0.348 122.418 122.820 -0.090 0.000 2.119 23 A HA 0.458 4.778 4.320 -0.000 0.000 0.217 23 A C 1.923 179.461 177.584 -0.078 0.000 1.153 23 A CA 2.042 54.032 52.037 -0.078 0.000 0.692 23 A CB -0.648 18.308 19.000 -0.073 0.000 0.799 23 A HN 2.282 nan 8.150 nan 0.000 0.458 24 S N -0.369 115.275 115.700 -0.093 0.000 2.642 24 S HA 0.229 4.699 4.470 -0.000 0.000 0.308 24 S C -0.313 174.225 174.600 -0.103 0.000 1.255 24 S CA 0.620 58.753 58.200 -0.111 0.000 1.057 24 S CB -0.229 62.894 63.200 -0.128 0.000 0.785 24 S HN 0.814 nan 8.310 nan 0.000 0.500 25 L N 5.329 126.486 121.223 -0.111 0.000 2.556 25 L HA 0.634 4.974 4.340 -0.000 0.000 0.257 25 L C -1.696 175.113 176.870 -0.103 0.000 0.955 25 L CA -0.861 53.924 54.840 -0.091 0.000 0.850 25 L CB 1.485 43.509 42.059 -0.059 0.000 1.398 25 L HN 0.657 nan 8.230 nan 0.000 0.412 26 I N 2.981 123.503 120.570 -0.080 0.000 2.378 26 I HA 0.326 4.496 4.170 -0.000 0.000 0.291 26 I C 0.483 176.598 176.117 -0.002 0.000 0.992 26 I CA -0.473 60.794 61.300 -0.054 0.000 1.154 26 I CB 2.126 40.102 38.000 -0.040 0.000 1.315 26 I HN 0.706 nan 8.210 nan 0.000 0.448 27 T N 2.043 116.611 114.554 0.024 0.000 2.828 27 T HA 0.137 4.487 4.350 -0.000 0.000 0.290 27 T C 0.833 175.569 174.700 0.059 0.000 1.019 27 T CA -0.574 61.551 62.100 0.041 0.000 1.031 27 T CB 1.396 70.297 68.868 0.055 0.000 1.001 27 T HN 0.475 nan 8.240 nan 0.000 0.531 28 Q N 0.685 120.516 119.800 0.051 0.000 2.291 28 Q HA -0.049 4.291 4.340 -0.000 0.000 0.205 28 Q C 2.436 178.477 176.000 0.070 0.000 0.970 28 Q CA 1.505 57.341 55.803 0.054 0.000 0.876 28 Q CB -0.422 28.341 28.738 0.041 0.000 0.935 28 Q HN 0.952 nan 8.270 nan 0.000 0.455 29 S N -1.341 114.407 115.700 0.080 0.000 2.607 29 S HA 0.169 4.639 4.470 -0.000 0.000 0.224 29 S C 1.333 176.010 174.600 0.128 0.000 0.969 29 S CA 0.586 58.843 58.200 0.095 0.000 0.927 29 S CB 0.164 63.423 63.200 0.099 0.000 0.772 29 S HN 0.433 nan 8.310 nan 0.000 0.533 30 G N 0.166 109.050 108.800 0.140 0.000 2.141 30 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.231 30 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.231 30 G C 0.019 175.095 174.900 0.293 0.000 0.984 30 G CA 0.044 45.259 45.100 0.192 0.000 0.660 30 G HN 1.440 nan 8.290 nan 0.000 0.525 31 V N 0.025 120.084 119.914 0.240 0.000 2.547 31 V HA 0.866 4.986 4.120 -0.000 0.000 0.299 31 V C 0.197 176.332 176.094 0.069 0.000 1.040 31 V CA -1.126 61.308 62.300 0.224 0.000 0.913 31 V CB 1.712 33.613 31.823 0.129 0.000 0.992 31 V HN 0.944 nan 8.190 nan 0.000 0.449 32 L N 5.997 127.176 121.223 -0.074 0.000 2.261 32 L HA 0.513 4.853 4.340 -0.000 0.000 0.289 32 L C 0.064 176.793 176.870 -0.235 0.000 1.059 32 L CA 0.415 55.053 54.840 -0.338 0.000 0.816 32 L CB 0.859 42.389 42.059 -0.881 0.000 1.191 32 L HN 0.826 nan 8.230 nan 0.000 0.431 33 Q N 5.376 125.082 119.800 -0.156 0.000 2.421 33 Q HA 0.249 4.589 4.340 -0.000 0.000 0.242 33 Q C 0.840 176.783 176.000 -0.095 0.000 1.024 33 Q CA -0.253 55.493 55.803 -0.095 0.000 0.891 33 Q CB 1.454 30.164 28.738 -0.045 0.000 1.222 33 Q HN 0.809 nan 8.270 nan 0.000 0.483 34 L N 0.903 122.074 121.223 -0.088 0.000 2.017 34 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 34 L C 1.241 178.078 176.870 -0.055 0.000 1.073 34 L CA 1.169 55.950 54.840 -0.098 0.000 0.745 34 L CB -0.281 41.710 42.059 -0.114 0.000 0.894 34 L HN 0.590 nan 8.230 nan 0.000 0.432 35 T N -2.794 111.777 114.554 0.029 0.000 2.918 35 T HA 0.266 4.616 4.350 -0.000 0.000 0.286 35 T C -0.259 174.468 174.700 0.044 0.000 1.026 35 T CA -0.931 61.198 62.100 0.048 0.000 1.031 35 T CB 2.271 71.238 68.868 0.164 0.000 1.046 35 T HN -0.035 nan 8.240 nan 0.000 0.479 36 K N 1.351 121.763 120.400 0.020 0.000 2.489 36 K HA 0.245 4.565 4.320 -0.000 0.000 0.278 36 K C -0.883 175.744 176.600 0.045 0.000 1.000 36 K CA -0.158 56.137 56.287 0.014 0.000 1.012 36 K CB 0.127 32.618 32.500 -0.015 0.000 0.903 36 K HN 0.601 nan 8.250 nan 0.000 0.485 37 I N 4.536 125.129 120.570 0.037 0.000 2.418 37 I HA 0.145 4.315 4.170 -0.000 0.000 0.287 37 I C 0.023 176.167 176.117 0.046 0.000 1.008 37 I CA -1.023 60.308 61.300 0.052 0.000 1.104 37 I CB 1.702 39.727 38.000 0.043 0.000 1.264 37 I HN 0.692 nan 8.210 nan 0.000 0.438 38 N N 4.467 123.205 118.700 0.064 0.000 2.288 38 N HA 0.057 4.797 4.740 -0.000 0.000 0.237 38 N C 0.703 176.240 175.510 0.046 0.000 1.311 38 N CA -0.064 53.020 53.050 0.057 0.000 0.909 38 N CB 0.524 39.061 38.487 0.083 0.000 1.167 38 N HN 0.588 nan 8.380 nan 0.000 0.476 39 Q N -0.021 119.803 119.800 0.040 0.000 2.291 39 Q HA -0.097 4.242 4.340 -0.000 0.000 0.205 39 Q C 0.619 176.641 176.000 0.036 0.000 0.970 39 Q CA 0.801 56.623 55.803 0.033 0.000 0.876 39 Q CB -0.088 28.667 28.738 0.028 0.000 0.935 39 Q HN 0.520 nan 8.270 nan 0.000 0.455 40 N N -0.748 117.980 118.700 0.046 0.000 2.370 40 N HA 0.024 4.764 4.740 -0.000 0.000 0.198 40 N C 0.863 176.397 175.510 0.040 0.000 1.156 40 N CA 0.871 53.948 53.050 0.045 0.000 0.839 40 N CB 0.393 38.914 38.487 0.057 0.000 0.989 40 N HN 0.214 nan 8.380 nan 0.000 0.468 41 G N -0.161 108.663 108.800 0.040 0.000 2.189 41 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 41 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 41 G C -0.080 174.839 174.900 0.033 0.000 0.975 41 G CA 0.634 45.755 45.100 0.034 0.000 0.644 41 G HN 0.401 nan 8.290 nan 0.000 0.537 42 M N 1.694 121.325 119.600 0.052 0.000 2.423 42 M HA 0.377 4.857 4.480 -0.000 0.000 0.335 42 M C -2.119 174.257 176.300 0.127 0.000 1.177 42 M CA -2.115 53.219 55.300 0.056 0.000 1.038 42 M CB 1.500 34.133 32.600 0.056 0.000 1.641 42 M HN -0.089 nan 8.290 nan 0.000 0.455 43 P HA 0.078 nan 4.420 nan 0.000 0.264 43 P C -1.106 176.362 177.300 0.281 0.000 1.193 43 P CA 0.049 63.266 63.100 0.195 0.000 0.763 43 P CB 0.365 32.178 31.700 0.188 0.000 0.810 44 A N 5.273 128.212 122.820 0.199 0.000 2.304 44 A HA 0.581 4.901 4.320 -0.000 0.000 0.301 44 A C 0.215 177.926 177.584 0.211 0.000 1.132 44 A CA -0.817 51.331 52.037 0.184 0.000 0.819 44 A CB 0.373 19.403 19.000 0.050 0.000 1.094 44 A HN 0.670 nan 8.150 nan 0.000 0.492 45 W N 0.445 121.772 121.300 0.046 0.000 2.166 45 W HA 0.494 5.154 4.660 -0.000 0.000 0.364 45 W C -0.355 176.203 176.519 0.065 0.000 1.344 45 W CA -0.326 57.045 57.345 0.044 0.000 1.471 45 W CB -0.478 28.972 29.460 -0.016 0.000 1.220 45 W HN 0.847 nan 8.180 nan 0.000 0.666 46 D N 0.523 121.027 120.400 0.175 0.000 2.697 46 D HA -0.215 4.425 4.640 -0.000 0.000 0.238 46 D C -1.000 175.216 176.300 -0.140 0.000 1.152 46 D CA 1.409 55.407 54.000 -0.002 0.000 0.666 46 D CB -0.955 39.557 40.800 -0.481 0.000 1.037 46 D HN 0.596 nan 8.370 nan 0.000 0.423 47 S N -0.278 115.390 115.700 -0.054 0.000 2.526 47 S HA 0.830 5.300 4.470 -0.000 0.000 0.293 47 S C -0.762 173.778 174.600 -0.101 0.000 1.092 47 S CA -0.121 58.027 58.200 -0.088 0.000 0.980 47 S CB 1.817 64.994 63.200 -0.038 0.000 1.048 47 S HN 0.193 nan 8.310 nan 0.000 0.483 48 T N 2.418 116.893 114.554 -0.132 0.000 2.952 48 T HA 0.751 5.101 4.350 -0.000 0.000 0.305 48 T C -0.351 174.267 174.700 -0.136 0.000 1.064 48 T CA -0.741 61.266 62.100 -0.154 0.000 1.008 48 T CB 1.571 70.324 68.868 -0.192 0.000 1.078 48 T HN 0.910 nan 8.240 nan 0.000 0.459 49 G N 1.880 110.594 108.800 -0.142 0.000 2.733 49 G HA2 0.754 4.714 3.960 -0.000 0.000 0.297 49 G HA3 0.754 4.714 3.960 -0.000 0.000 0.297 49 G C -1.584 173.236 174.900 -0.135 0.000 1.422 49 G CA -0.939 44.084 45.100 -0.127 0.000 0.942 49 G HN 0.650 nan 8.290 nan 0.000 0.510 50 R N -0.127 120.306 120.500 -0.111 0.000 2.799 50 R HA 0.802 5.142 4.340 -0.000 0.000 0.270 50 R C -1.405 174.844 176.300 -0.085 0.000 1.010 50 R CA -0.929 55.125 56.100 -0.077 0.000 0.916 50 R CB 2.494 32.786 30.300 -0.013 0.000 1.228 50 R HN 0.476 nan 8.270 nan 0.000 0.469 51 T N 1.817 116.320 114.554 -0.086 0.000 2.971 51 T HA 0.509 4.859 4.350 -0.000 0.000 0.304 51 T C -1.263 173.426 174.700 -0.019 0.000 1.038 51 T CA -0.644 61.403 62.100 -0.089 0.000 1.007 51 T CB 1.345 70.109 68.868 -0.174 0.000 1.055 51 T HN 0.126 nan 8.240 nan 0.000 0.451 52 L N 2.399 123.637 121.223 0.027 0.000 2.370 52 L HA 0.544 4.883 4.340 -0.000 0.000 0.266 52 L C -0.668 176.259 176.870 0.096 0.000 1.002 52 L CA -1.019 53.854 54.840 0.055 0.000 0.818 52 L CB 1.010 43.066 42.059 -0.006 0.000 1.325 52 L HN 0.620 nan 8.230 nan 0.000 0.418 53 Y N 1.220 121.494 120.300 -0.042 0.000 2.442 53 Y HA 0.329 4.879 4.550 -0.000 0.000 0.330 53 Y C 1.211 177.047 175.900 -0.107 0.000 1.129 53 Y CA -0.006 57.976 58.100 -0.196 0.000 1.365 53 Y CB 1.454 39.707 38.460 -0.345 0.000 1.233 53 Y HN 0.767 nan 8.280 nan 0.000 0.529 54 A N 5.545 128.023 122.820 -0.569 0.000 2.125 54 A HA -0.077 4.243 4.320 -0.000 0.000 0.219 54 A C 0.753 178.146 177.584 -0.318 0.000 1.156 54 A CA 0.989 52.794 52.037 -0.387 0.000 0.671 54 A CB -0.443 18.339 19.000 -0.363 0.000 0.794 54 A HN 0.674 nan 8.150 nan 0.000 0.459 55 K N 0.793 120.954 120.400 -0.399 0.000 2.206 55 K HA 0.387 4.707 4.320 -0.000 0.000 0.264 55 K C -2.840 173.854 176.600 0.158 0.000 0.967 55 K CA -2.193 54.058 56.287 -0.060 0.000 0.844 55 K CB 1.651 34.179 32.500 0.047 0.000 1.099 55 K HN 0.111 nan 8.250 nan 0.000 0.441 56 P HA 0.052 nan 4.420 nan 0.000 0.274 56 P C -0.677 176.872 177.300 0.415 0.000 1.231 56 P CA -0.507 62.748 63.100 0.257 0.000 0.790 56 P CB 1.123 32.958 31.700 0.225 0.000 0.951 57 V N 1.061 121.183 119.914 0.347 0.000 2.555 57 V HA 0.345 4.465 4.120 -0.000 0.000 0.302 57 V C -0.418 175.709 176.094 0.055 0.000 1.038 57 V CA -0.837 61.622 62.300 0.265 0.000 0.887 57 V CB 1.118 33.068 31.823 0.212 0.000 0.991 57 V HN 0.629 nan 8.190 nan 0.000 0.434 58 H N 4.259 123.060 119.070 -0.449 0.000 3.004 58 H HA 0.304 4.860 4.556 -0.000 0.000 0.267 58 H C 0.620 175.715 175.328 -0.387 0.000 1.165 58 H CA -0.412 55.019 56.048 -1.028 0.000 1.450 58 H CB 1.432 30.467 29.762 -1.212 0.000 1.488 58 H HN 0.787 nan 8.280 nan 0.000 0.478 59 I N 6.547 127.041 120.570 -0.126 0.000 2.852 59 I HA -0.002 4.168 4.170 -0.000 0.000 0.264 59 I C -0.229 175.983 176.117 0.160 0.000 1.179 59 I CA 0.458 61.800 61.300 0.070 0.000 1.480 59 I CB 0.209 38.308 38.000 0.164 0.000 1.111 59 I HN 0.567 nan 8.210 nan 0.000 0.441 60 W N -0.560 120.592 121.300 -0.246 0.000 3.275 60 W HA 0.400 5.060 4.660 -0.000 0.000 0.306 60 W C -1.981 174.374 176.519 -0.273 0.000 1.259 60 W CA -1.341 55.872 57.345 -0.220 0.000 1.194 60 W CB 0.337 29.765 29.460 -0.053 0.000 1.375 60 W HN -0.113 nan 8.180 nan 0.000 0.564 61 D N 2.573 122.880 120.400 -0.155 0.000 2.408 61 D HA 0.302 4.942 4.640 -0.000 0.000 0.243 61 D C 0.885 177.129 176.300 -0.093 0.000 1.075 61 D CA -0.455 53.401 54.000 -0.239 0.000 0.832 61 D CB 1.818 42.529 40.800 -0.148 0.000 1.162 61 D HN 0.409 nan 8.370 nan 0.000 0.515 62 M N 2.459 121.854 119.600 -0.342 0.000 2.229 62 M HA -0.122 4.358 4.480 -0.000 0.000 0.264 62 M C 1.066 177.401 176.300 0.057 0.000 1.063 62 M CA 1.342 56.586 55.300 -0.093 0.000 1.114 62 M CB 0.190 32.663 32.600 -0.212 0.000 1.387 62 M HN 0.436 nan 8.290 nan 0.000 0.420 63 T N -0.644 113.921 114.554 0.018 0.000 2.701 63 T HA -0.137 4.213 4.350 -0.000 0.000 0.263 63 T C 1.706 176.442 174.700 0.061 0.000 1.040 63 T CA 2.101 64.227 62.100 0.044 0.000 1.147 63 T CB -0.451 68.440 68.868 0.039 0.000 0.865 63 T HN 0.579 nan 8.240 nan 0.000 0.426 64 T N -0.858 113.732 114.554 0.061 0.000 3.065 64 T HA 0.339 4.689 4.350 -0.000 0.000 0.252 64 T C 1.718 176.471 174.700 0.090 0.000 1.099 64 T CA 1.097 63.235 62.100 0.063 0.000 1.063 64 T CB -0.338 68.557 68.868 0.044 0.000 0.948 64 T HN 0.556 nan 8.240 nan 0.000 0.506 65 G N 1.730 110.616 108.800 0.144 0.000 2.155 65 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.257 65 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.257 65 G C 0.265 175.268 174.900 0.173 0.000 0.983 65 G CA 0.713 45.928 45.100 0.193 0.000 0.676 65 G HN 1.195 nan 8.290 nan 0.000 0.528 66 T N -2.203 112.437 114.554 0.144 0.000 2.909 66 T HA 0.679 5.029 4.350 -0.000 0.000 0.289 66 T C 0.210 175.007 174.700 0.161 0.000 1.005 66 T CA -0.124 62.040 62.100 0.106 0.000 1.084 66 T CB 2.575 71.471 68.868 0.046 0.000 0.975 66 T HN 1.675 nan 8.240 nan 0.000 0.509 67 V N 0.621 120.615 119.914 0.134 0.000 2.680 67 V HA 0.867 4.987 4.120 -0.000 0.000 0.309 67 V C -0.072 176.115 176.094 0.155 0.000 1.052 67 V CA -0.947 61.464 62.300 0.184 0.000 0.908 67 V CB 1.104 33.026 31.823 0.165 0.000 1.001 67 V HN 1.421 nan 8.190 nan 0.000 0.431 68 A N 4.203 127.139 122.820 0.194 0.000 2.322 68 A HA 0.770 5.090 4.320 -0.000 0.000 0.269 68 A C 0.382 178.145 177.584 0.297 0.000 1.094 68 A CA -0.240 51.910 52.037 0.189 0.000 0.807 68 A CB 0.661 19.761 19.000 0.167 0.000 1.047 68 A HN 1.131 nan 8.150 nan 0.000 0.487 69 S N 0.137 115.943 115.700 0.176 0.000 2.525 69 S HA 0.755 5.225 4.470 -0.000 0.000 0.290 69 S C -0.689 174.000 174.600 0.149 0.000 1.152 69 S CA -0.246 58.012 58.200 0.096 0.000 1.072 69 S CB 0.494 63.669 63.200 -0.042 0.000 1.027 69 S HN 0.726 nan 8.310 nan 0.000 0.500 70 F N -0.002 119.984 119.950 0.060 0.000 2.664 70 F HA 0.838 5.365 4.527 -0.000 0.000 0.317 70 F C -0.742 174.963 175.800 -0.158 0.000 1.108 70 F CA -1.008 56.914 58.000 -0.129 0.000 0.957 70 F CB 1.366 40.314 39.000 -0.088 0.000 1.365 70 F HN 0.500 nan 8.300 nan 0.000 0.475 71 E N 0.527 120.664 120.200 -0.105 0.000 2.335 71 E HA 0.448 4.798 4.350 -0.000 0.000 0.280 71 E C -2.005 174.502 176.600 -0.155 0.000 0.918 71 E CA -0.573 55.749 56.400 -0.130 0.000 0.765 71 E CB 2.544 32.128 29.700 -0.193 0.000 1.218 71 E HN 0.926 nan 8.360 nan 0.000 0.425 72 T N 2.899 117.453 114.554 -0.000 0.000 2.893 72 T HA 0.646 4.996 4.350 -0.000 0.000 0.293 72 T C -1.361 173.398 174.700 0.097 0.000 1.027 72 T CA -0.529 61.636 62.100 0.109 0.000 0.988 72 T CB 0.992 69.997 68.868 0.228 0.000 1.043 72 T HN 0.449 nan 8.240 nan 0.000 0.461 73 R N 2.513 123.146 120.500 0.222 0.000 2.621 73 R HA 0.740 5.080 4.340 -0.000 0.000 0.284 73 R C -1.380 175.188 176.300 0.446 0.000 0.998 73 R CA -0.739 55.453 56.100 0.153 0.000 0.895 73 R CB 1.692 32.022 30.300 0.050 0.000 1.195 73 R HN 0.649 nan 8.270 nan 0.000 0.450 74 F N -1.254 118.833 119.950 0.228 0.000 2.693 74 F HA 0.684 5.211 4.527 -0.000 0.000 0.309 74 F C -1.063 174.866 175.800 0.215 0.000 1.129 74 F CA -1.061 57.109 58.000 0.284 0.000 0.948 74 F CB 1.665 40.803 39.000 0.231 0.000 1.315 74 F HN 0.400 nan 8.300 nan 0.000 0.447 75 S N 1.567 117.550 115.700 0.472 0.000 2.521 75 S HA 0.901 5.371 4.470 -0.000 0.000 0.295 75 S C -1.201 173.726 174.600 0.544 0.000 1.098 75 S CA -0.571 57.821 58.200 0.321 0.000 0.999 75 S CB 1.851 65.176 63.200 0.209 0.000 1.034 75 S HN 1.284 nan 8.310 nan 0.000 0.483 76 F N -0.694 119.414 119.950 0.263 0.000 2.754 76 F HA 0.926 5.453 4.527 -0.000 0.000 0.320 76 F C -0.885 175.084 175.800 0.281 0.000 1.156 76 F CA -0.829 57.316 58.000 0.242 0.000 0.950 76 F CB 1.174 40.255 39.000 0.135 0.000 1.388 76 F HN 0.808 nan 8.300 nan 0.000 0.485 77 S N 0.691 116.588 115.700 0.329 0.000 2.546 77 S HA 0.792 5.262 4.470 -0.000 0.000 0.272 77 S C -1.528 173.261 174.600 0.316 0.000 1.140 77 S CA -0.656 57.684 58.200 0.232 0.000 0.920 77 S CB 1.465 64.867 63.200 0.337 0.000 1.083 77 S HN 0.810 nan 8.310 nan 0.000 0.476 78 I N 1.913 122.652 120.570 0.282 0.000 2.418 78 I HA 0.441 4.611 4.170 -0.000 0.000 0.287 78 I C -0.255 175.929 176.117 0.111 0.000 1.008 78 I CA -0.299 61.114 61.300 0.188 0.000 1.104 78 I CB 1.827 39.995 38.000 0.279 0.000 1.264 78 I HN 0.771 nan 8.210 nan 0.000 0.438 79 E N 6.357 126.580 120.200 0.038 0.000 2.145 79 E HA 0.337 4.687 4.350 -0.000 0.000 0.270 79 E C -1.094 175.504 176.600 -0.003 0.000 0.906 79 E CA -0.600 55.814 56.400 0.023 0.000 0.761 79 E CB 1.288 30.996 29.700 0.014 0.000 1.116 79 E HN 0.513 nan 8.360 nan 0.000 0.408 80 Q N 5.340 125.144 119.800 0.006 0.000 2.560 80 Q HA 0.204 4.544 4.340 -0.000 0.000 0.238 80 Q C -1.751 174.225 176.000 -0.039 0.000 1.079 80 Q CA -1.627 54.187 55.803 0.019 0.000 0.866 80 Q CB 1.406 30.177 28.738 0.054 0.000 1.153 80 Q HN 0.474 nan 8.270 nan 0.000 0.530 81 P HA -0.131 nan 4.420 nan 0.000 0.227 81 P C -0.456 176.654 177.300 -0.317 0.000 1.161 81 P CA 0.686 63.613 63.100 -0.287 0.000 0.788 81 P CB 0.339 31.778 31.700 -0.435 0.000 0.822 82 Y N -0.201 120.111 120.300 0.020 0.000 2.299 82 Y HA 0.167 4.717 4.550 -0.000 0.000 0.326 82 Y C 2.215 178.119 175.900 0.007 0.000 1.164 82 Y CA -0.214 57.893 58.100 0.012 0.000 1.234 82 Y CB 0.506 38.971 38.460 0.008 0.000 1.219 82 Y HN -0.290 nan 8.280 nan 0.000 0.497 83 T N 1.509 116.158 114.554 0.158 0.000 2.812 83 T HA 0.062 4.412 4.350 -0.000 0.000 0.264 83 T C 0.962 175.708 174.700 0.078 0.000 1.042 83 T CA 1.513 63.664 62.100 0.085 0.000 1.140 83 T CB -0.151 68.752 68.868 0.057 0.000 0.870 83 T HN 0.735 nan 8.240 nan 0.000 0.445 84 R N 1.216 121.767 120.500 0.084 0.000 2.663 84 R HA 0.637 4.977 4.340 -0.000 0.000 0.267 84 R C -3.069 173.218 176.300 -0.021 0.000 1.038 84 R CA -1.738 54.381 56.100 0.032 0.000 0.886 84 R CB -0.454 29.849 30.300 0.005 0.000 1.249 84 R HN 0.106 nan 8.270 nan 0.000 0.463 85 P HA 0.454 nan 4.420 nan 0.000 0.307 85 P C -0.521 176.796 177.300 0.028 0.000 1.306 85 P CA -0.553 62.527 63.100 -0.033 0.000 0.742 85 P CB 0.340 31.991 31.700 -0.082 0.000 1.349 86 L N 1.359 122.624 121.223 0.070 0.000 2.490 86 L HA 0.205 4.545 4.340 -0.000 0.000 0.274 86 L C -1.609 175.362 176.870 0.168 0.000 1.201 86 L CA -1.306 53.618 54.840 0.139 0.000 0.869 86 L CB -1.312 40.877 42.059 0.216 0.000 1.123 86 L HN 0.352 nan 8.230 nan 0.000 0.484 87 P HA 0.437 nan 4.420 nan 0.000 0.274 87 P C -1.295 176.147 177.300 0.236 0.000 1.237 87 P CA -0.418 62.794 63.100 0.186 0.000 0.793 87 P CB 1.500 33.301 31.700 0.167 0.000 0.977 88 A N 0.749 123.683 122.820 0.189 0.000 2.586 88 A HA 0.407 4.727 4.320 -0.000 0.000 0.291 88 A C -0.226 177.501 177.584 0.239 0.000 1.062 88 A CA -0.452 51.694 52.037 0.181 0.000 0.666 88 A CB 0.628 19.573 19.000 -0.092 0.000 1.281 88 A HN 0.469 nan 8.150 nan 0.000 0.421 89 D N -0.458 120.090 120.400 0.247 0.000 2.469 89 D HA 0.418 5.058 4.640 -0.000 0.000 0.240 89 D C 0.804 177.238 176.300 0.222 0.000 1.087 89 D CA 1.593 55.714 54.000 0.200 0.000 0.876 89 D CB 1.468 42.349 40.800 0.136 0.000 1.160 89 D HN 1.447 nan 8.370 nan 0.000 0.497 90 G N 0.818 109.770 108.800 0.253 0.000 2.347 90 G HA2 0.239 4.199 3.960 -0.000 0.000 0.341 90 G HA3 0.239 4.199 3.960 -0.000 0.000 0.341 90 G C -1.851 173.044 174.900 -0.008 0.000 1.287 90 G CA -0.488 44.761 45.100 0.249 0.000 0.984 90 G HN 0.167 nan 8.290 nan 0.000 0.526 91 L N -2.324 118.955 121.223 0.095 0.000 2.350 91 L HA 1.004 5.344 4.340 -0.000 0.000 0.260 91 L C -0.175 176.762 176.870 0.113 0.000 1.015 91 L CA -1.342 53.484 54.840 -0.022 0.000 0.821 91 L CB 1.987 43.992 42.059 -0.091 0.000 1.370 91 L HN 1.277 nan 8.230 nan 0.000 0.416 92 V N -0.236 119.711 119.914 0.054 0.000 3.049 92 V HA 0.583 4.703 4.120 -0.000 0.000 0.309 92 V C -1.042 175.154 176.094 0.170 0.000 1.148 92 V CA -0.476 61.920 62.300 0.161 0.000 0.990 92 V CB 1.688 33.556 31.823 0.075 0.000 1.039 92 V HN 0.875 nan 8.190 nan 0.000 0.430 93 F N 5.419 125.459 119.950 0.150 0.000 2.427 93 F HA 0.890 5.417 4.527 -0.000 0.000 0.346 93 F C -0.902 175.017 175.800 0.198 0.000 1.120 93 F CA -1.290 56.740 58.000 0.050 0.000 1.033 93 F CB 1.259 40.380 39.000 0.202 0.000 1.126 93 F HN 0.588 nan 8.300 nan 0.000 0.462 94 F N 4.308 123.700 119.950 -0.930 0.000 2.643 94 F HA 0.833 5.360 4.527 -0.000 0.000 0.314 94 F C -1.807 173.551 175.800 -0.736 0.000 1.096 94 F CA -1.746 55.835 58.000 -0.698 0.000 0.953 94 F CB 1.662 40.416 39.000 -0.410 0.000 1.345 94 F HN 0.368 nan 8.300 nan 0.000 0.468 95 M N 1.607 121.010 119.600 -0.328 0.000 2.393 95 M HA 0.766 5.246 4.480 -0.000 0.000 0.299 95 M C -0.340 175.958 176.300 -0.004 0.000 1.103 95 M CA -0.482 54.656 55.300 -0.270 0.000 0.910 95 M CB 2.364 34.823 32.600 -0.234 0.000 1.659 95 M HN 1.129 nan 8.290 nan 0.000 0.445 96 G N 1.850 110.666 108.800 0.028 0.000 2.561 96 G HA2 0.610 4.570 3.960 -0.000 0.000 0.310 96 G HA3 0.610 4.570 3.960 -0.000 0.000 0.310 96 G C -3.460 171.494 174.900 0.091 0.000 1.292 96 G CA -0.952 44.204 45.100 0.094 0.000 0.811 96 G HN 0.308 nan 8.290 nan 0.000 0.482 97 P HA 0.191 nan 4.420 nan 0.000 0.265 97 P C 0.746 178.091 177.300 0.075 0.000 1.193 97 P CA 0.225 63.380 63.100 0.092 0.000 0.765 97 P CB 0.407 32.155 31.700 0.080 0.000 0.823 98 T N -0.453 114.146 114.554 0.074 0.000 2.855 98 T HA 0.317 4.667 4.350 -0.000 0.000 0.314 98 T C 0.963 175.675 174.700 0.020 0.000 1.077 98 T CA 0.092 62.221 62.100 0.048 0.000 1.095 98 T CB -0.388 68.505 68.868 0.042 0.000 0.987 98 T HN 0.672 nan 8.240 nan 0.000 0.546 99 K N -0.687 119.715 120.400 0.005 0.000 3.016 99 K HA -0.149 4.171 4.320 -0.000 0.000 0.262 99 K C 0.505 177.103 176.600 -0.003 0.000 1.043 99 K CA 1.254 57.535 56.287 -0.010 0.000 0.761 99 K CB -2.922 29.563 32.500 -0.026 0.000 1.230 99 K HN 1.827 nan 8.250 nan 0.000 0.485 100 S N -0.365 115.345 115.700 0.016 0.000 2.603 100 S HA 0.687 5.156 4.470 -0.000 0.000 0.268 100 S C 0.164 174.759 174.600 -0.007 0.000 1.317 100 S CA -0.584 57.622 58.200 0.011 0.000 1.012 100 S CB 1.560 64.780 63.200 0.034 0.000 0.926 100 S HN 0.450 nan 8.310 nan 0.000 0.539 101 K N 0.640 121.021 120.400 -0.032 0.000 2.295 101 K HA 0.557 4.877 4.320 -0.000 0.000 0.239 101 K C -2.911 173.638 176.600 -0.084 0.000 0.991 101 K CA -2.355 53.902 56.287 -0.050 0.000 0.845 101 K CB 0.683 33.153 32.500 -0.050 0.000 1.197 101 K HN 0.404 nan 8.250 nan 0.000 0.441 102 P HA 0.019 nan 4.420 nan 0.000 0.265 102 P C -0.701 176.513 177.300 -0.144 0.000 1.193 102 P CA 0.305 63.318 63.100 -0.145 0.000 0.765 102 P CB 0.619 32.239 31.700 -0.132 0.000 0.823 103 A N 3.436 126.144 122.820 -0.185 0.000 3.204 103 A HA 0.287 4.607 4.320 -0.000 0.000 0.197 103 A C 0.160 177.666 177.584 -0.131 0.000 1.915 103 A CA -0.088 51.861 52.037 -0.147 0.000 0.878 103 A CB -0.108 18.797 19.000 -0.158 0.000 1.868 103 A HN 0.449 nan 8.150 nan 0.000 0.685 104 Q N -0.139 119.599 119.800 -0.103 0.000 2.373 104 Q HA 0.370 4.710 4.340 -0.000 0.000 0.255 104 Q C 0.578 176.564 176.000 -0.023 0.000 0.980 104 Q CA 0.588 56.359 55.803 -0.054 0.000 0.882 104 Q CB 0.928 29.636 28.738 -0.049 0.000 1.249 104 Q HN 0.793 nan 8.270 nan 0.000 0.438 105 G N 0.601 109.299 108.800 -0.170 0.000 2.582 105 G HA2 0.299 4.259 3.960 -0.000 0.000 0.232 105 G HA3 0.299 4.259 3.960 -0.000 0.000 0.232 105 G C -0.648 174.176 174.900 -0.127 0.000 1.458 105 G CA -0.144 44.780 45.100 -0.292 0.000 1.062 105 G HN 0.633 nan 8.290 nan 0.000 0.566 106 Y N -1.492 118.839 120.300 0.052 0.000 2.885 106 Y HA -0.315 4.235 4.550 -0.000 0.000 0.466 106 Y C 2.422 178.332 175.900 0.016 0.000 1.189 106 Y CA 0.812 58.923 58.100 0.018 0.000 2.539 106 Y CB -1.671 36.802 38.460 0.022 0.000 1.224 106 Y HN 0.808 nan 8.280 nan 0.000 0.631 107 G N -1.267 107.647 108.800 0.189 0.000 2.501 107 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.220 107 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.220 107 G C 0.880 175.859 174.900 0.131 0.000 1.114 107 G CA 1.333 46.542 45.100 0.182 0.000 0.757 107 G HN 0.562 nan 8.290 nan 0.000 0.559 108 Y N -0.278 120.207 120.300 0.308 0.000 2.529 108 Y HA 0.327 4.877 4.550 -0.000 0.000 0.290 108 Y C 1.717 177.647 175.900 0.050 0.000 1.177 108 Y CA -0.686 57.506 58.100 0.153 0.000 1.305 108 Y CB -0.081 38.428 38.460 0.082 0.000 1.047 108 Y HN 0.020 nan 8.280 nan 0.000 0.522 109 L N -0.441 120.848 121.223 0.110 0.000 4.312 109 L HA -0.375 3.965 4.340 -0.000 0.000 0.427 109 L C 1.461 178.235 176.870 -0.161 0.000 1.149 109 L CA 0.889 55.712 54.840 -0.028 0.000 0.978 109 L CB -2.061 39.990 42.059 -0.013 0.000 1.963 109 L HN 0.522 nan 8.230 nan 0.000 0.970 110 G N 0.202 108.915 108.800 -0.144 0.000 2.148 110 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.254 110 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.254 110 G C 0.538 175.189 174.900 -0.416 0.000 0.981 110 G CA 0.614 45.566 45.100 -0.247 0.000 0.670 110 G HN 0.864 nan 8.290 nan 0.000 0.528 111 I N -4.664 115.591 120.570 -0.526 0.000 4.439 111 I HA 0.649 4.819 4.170 -0.000 0.000 0.331 111 I C 0.083 175.600 176.117 -1.000 0.000 1.345 111 I CA -0.569 60.199 61.300 -0.887 0.000 1.193 111 I CB 0.301 37.529 38.000 -1.287 0.000 1.221 111 I HN -0.069 nan 8.210 nan 0.000 0.429 112 F N 1.028 120.782 119.950 -0.327 0.000 2.620 112 F HA 0.533 5.060 4.527 -0.000 0.000 0.320 112 F C 0.908 176.530 175.800 -0.297 0.000 1.069 112 F CA -0.982 56.751 58.000 -0.446 0.000 0.953 112 F CB 1.041 39.754 39.000 -0.477 0.000 1.322 112 F HN -0.241 nan 8.300 nan 0.000 0.479 113 N N 0.183 118.887 118.700 0.005 0.000 2.348 113 N HA 0.071 4.811 4.740 -0.000 0.000 0.183 113 N C -0.606 174.555 175.510 -0.581 0.000 1.094 113 N CA 0.352 53.276 53.050 -0.211 0.000 0.885 113 N CB 0.196 38.681 38.487 -0.003 0.000 1.065 113 N HN 0.749 nan 8.380 nan 0.000 0.472 114 N N -1.548 116.866 118.700 -0.477 0.000 3.243 114 N HA 0.119 4.859 4.740 -0.000 0.000 0.280 114 N C -0.216 175.168 175.510 -0.210 0.000 1.545 114 N CA -0.570 52.201 53.050 -0.464 0.000 0.854 114 N CB 0.384 38.778 38.487 -0.155 0.000 1.612 114 N HN -0.192 nan 8.380 nan 0.000 0.577 115 S N -3.446 112.210 115.700 -0.074 0.000 2.634 115 S HA 0.314 4.784 4.470 -0.000 0.000 0.221 115 S C 0.577 175.068 174.600 -0.181 0.000 0.952 115 S CA -0.132 57.911 58.200 -0.261 0.000 0.930 115 S CB -1.052 62.012 63.200 -0.227 0.000 0.780 115 S HN 0.891 nan 8.310 nan 0.000 0.498 116 K N 1.354 121.702 120.400 -0.088 0.000 2.174 116 K HA 0.455 4.775 4.320 -0.000 0.000 0.275 116 K C -0.228 176.351 176.600 -0.035 0.000 1.015 116 K CA -0.873 55.385 56.287 -0.047 0.000 0.933 116 K CB 0.120 nan 32.500 nan 0.000 1.025 116 K HN 0.570 nan 8.250 nan 0.000 0.463 117 Q N 1.718 121.494 119.800 -0.041 0.000 2.323 117 Q HA 0.204 4.544 4.340 -0.000 0.000 0.257 117 Q C -1.190 174.825 176.000 0.026 0.000 1.022 117 Q CA -0.116 55.676 55.803 -0.018 0.000 0.919 117 Q CB 0.514 29.235 28.738 -0.029 0.000 1.220 117 Q HN 0.678 nan 8.270 nan 0.000 0.427 118 D N 3.317 123.777 120.400 0.100 0.000 2.469 118 D HA 0.169 4.809 4.640 -0.000 0.000 0.251 118 D C -0.084 176.248 176.300 0.054 0.000 1.173 118 D CA -0.408 53.587 54.000 -0.008 0.000 0.882 118 D CB 0.785 41.435 40.800 -0.250 0.000 1.129 118 D HN 0.719 nan 8.370 nan 0.000 0.549 119 N N 1.369 120.093 118.700 0.040 0.000 2.503 119 N HA -0.194 4.546 4.740 -0.000 0.000 0.189 119 N C 1.465 177.012 175.510 0.060 0.000 1.048 119 N CA 0.507 53.597 53.050 0.068 0.000 0.905 119 N CB 0.229 38.742 38.487 0.044 0.000 0.951 119 N HN 0.297 nan 8.380 nan 0.000 0.446 120 S N -0.185 115.503 115.700 -0.020 0.000 2.453 120 S HA -0.098 4.372 4.470 -0.000 0.000 0.231 120 S C 1.541 176.136 174.600 -0.009 0.000 1.005 120 S CA 0.575 58.742 58.200 -0.054 0.000 0.949 120 S CB -0.199 62.908 63.200 -0.155 0.000 0.774 120 S HN 0.308 nan 8.310 nan 0.000 0.510 121 Y N 1.490 121.831 120.300 0.068 0.000 2.181 121 Y HA 0.049 4.598 4.550 -0.000 0.000 0.288 121 Y C 1.580 177.532 175.900 0.086 0.000 1.146 121 Y CA 1.334 59.492 58.100 0.097 0.000 1.164 121 Y CB -0.570 38.017 38.460 0.212 0.000 0.982 121 Y HN 0.382 nan 8.280 nan 0.000 0.515 122 Q N 0.243 120.200 119.800 0.262 0.000 2.453 122 Q HA -0.199 4.141 4.340 -0.000 0.000 0.294 122 Q C -0.617 175.486 176.000 0.172 0.000 1.295 122 Q CA 0.871 56.786 55.803 0.187 0.000 0.853 122 Q CB -2.311 26.522 28.738 0.157 0.000 1.193 122 Q HN 0.265 nan 8.270 nan 0.000 0.461 123 T N 0.878 115.549 114.554 0.195 0.000 2.824 123 T HA 0.635 4.985 4.350 -0.000 0.000 0.282 123 T C -0.852 173.933 174.700 0.141 0.000 0.993 123 T CA -0.670 61.499 62.100 0.114 0.000 0.967 123 T CB 1.559 70.393 68.868 -0.056 0.000 0.960 123 T HN 0.262 nan 8.240 nan 0.000 0.441 124 L N 2.884 124.168 121.223 0.101 0.000 2.341 124 L HA 0.904 5.244 4.340 -0.000 0.000 0.278 124 L C -0.200 176.741 176.870 0.118 0.000 1.005 124 L CA 0.042 54.956 54.840 0.123 0.000 0.818 124 L CB 1.307 43.429 42.059 0.106 0.000 1.259 124 L HN 0.777 nan 8.230 nan 0.000 0.418 125 G N 3.518 112.419 108.800 0.169 0.000 2.706 125 G HA2 0.601 4.561 3.960 -0.000 0.000 0.297 125 G HA3 0.601 4.561 3.960 -0.000 0.000 0.297 125 G C -2.007 173.026 174.900 0.222 0.000 1.403 125 G CA -0.557 44.650 45.100 0.178 0.000 0.954 125 G HN 0.453 nan 8.290 nan 0.000 0.500 126 V N 1.889 121.978 119.914 0.291 0.000 2.326 126 V HA 0.361 4.481 4.120 -0.000 0.000 0.281 126 V C 0.083 176.198 176.094 0.036 0.000 1.015 126 V CA -0.712 61.706 62.300 0.195 0.000 0.823 126 V CB 0.700 32.727 31.823 0.341 0.000 1.009 126 V HN 0.927 nan 8.190 nan 0.000 0.436 127 E N 3.996 124.124 120.200 -0.119 0.000 2.248 127 E HA 0.641 4.991 4.350 -0.000 0.000 0.272 127 E C -1.458 174.804 176.600 -0.562 0.000 1.008 127 E CA -0.710 55.597 56.400 -0.156 0.000 0.856 127 E CB 1.548 31.267 29.700 0.032 0.000 1.120 127 E HN 0.411 nan 8.360 nan 0.000 0.397 128 F N 1.312 121.333 119.950 0.117 0.000 2.564 128 F HA 0.212 4.739 4.527 -0.000 0.000 0.361 128 F C -0.292 175.591 175.800 0.138 0.000 1.161 128 F CA -0.950 57.158 58.000 0.180 0.000 1.198 128 F CB 1.067 40.133 39.000 0.110 0.000 1.424 128 F HN 0.429 nan 8.300 nan 0.000 0.517 129 D N 1.384 121.798 120.400 0.023 0.000 2.312 129 D HA 0.127 4.767 4.640 -0.000 0.000 0.252 129 D C 1.072 177.302 176.300 -0.116 0.000 1.150 129 D CA 0.275 54.198 54.000 -0.129 0.000 0.870 129 D CB 1.515 42.005 40.800 -0.517 0.000 1.153 129 D HN 0.550 nan 8.370 nan 0.000 0.457 130 T N 0.727 115.320 114.554 0.064 0.000 3.023 130 T HA 0.187 4.537 4.350 -0.000 0.000 0.253 130 T C 0.343 175.119 174.700 0.127 0.000 1.038 130 T CA -0.426 61.724 62.100 0.083 0.000 0.962 130 T CB -0.020 68.953 68.868 0.175 0.000 1.018 130 T HN 0.221 nan 8.240 nan 0.000 0.521 131 F N 1.739 121.680 119.950 -0.015 0.000 2.540 131 F HA 0.667 5.194 4.527 -0.000 0.000 0.317 131 F C -0.397 175.372 175.800 -0.052 0.000 1.104 131 F CA -1.246 56.737 58.000 -0.028 0.000 0.913 131 F CB 2.347 41.334 39.000 -0.022 0.000 1.170 131 F HN -0.063 nan 8.300 nan 0.000 0.450 132 S N 4.857 120.024 115.700 -0.889 0.000 2.399 132 S HA 0.370 4.840 4.470 -0.000 0.000 0.301 132 S C -0.390 173.799 174.600 -0.685 0.000 1.093 132 S CA -0.455 57.397 58.200 -0.582 0.000 1.077 132 S CB -0.551 62.382 63.200 -0.445 0.000 0.980 132 S HN 0.736 nan 8.310 nan 0.000 0.494 133 N N 2.906 121.295 118.700 -0.518 0.000 2.413 133 N HA 0.381 5.121 4.740 -0.000 0.000 0.266 133 N C 1.648 176.741 175.510 -0.695 0.000 1.238 133 N CA 0.151 52.768 53.050 -0.721 0.000 0.972 133 N CB 0.161 37.686 38.487 -1.602 0.000 1.210 133 N HN 0.659 nan 8.380 nan 0.000 0.547 134 Q N -0.082 119.366 119.800 -0.588 0.000 2.248 134 Q HA -0.157 4.183 4.340 -0.000 0.000 0.208 134 Q C 1.442 177.368 176.000 -0.124 0.000 0.984 134 Q CA 2.321 57.976 55.803 -0.246 0.000 0.875 134 Q CB -1.262 27.428 28.738 -0.080 0.000 0.910 134 Q HN 0.893 nan 8.270 nan 0.000 0.433 135 W N -0.015 121.290 121.300 0.009 0.000 3.290 135 W HA 0.426 5.086 4.660 -0.000 0.000 0.287 135 W C -0.602 175.910 176.519 -0.012 0.000 1.288 135 W CA -0.513 56.832 57.345 0.001 0.000 1.725 135 W CB 0.341 29.806 29.460 0.008 0.000 1.103 135 W HN 0.026 nan 8.180 nan 0.000 0.670 136 D N 2.488 122.789 120.400 -0.165 0.000 2.332 136 D HA 0.243 4.883 4.640 -0.000 0.000 0.252 136 D C -1.893 174.338 176.300 -0.115 0.000 1.050 136 D CA -1.470 52.491 54.000 -0.066 0.000 0.970 136 D CB 1.088 41.851 40.800 -0.062 0.000 1.141 136 D HN -0.169 nan 8.370 nan 0.000 0.485 137 P HA 0.188 nan 4.420 nan 0.000 0.274 137 P C -2.179 175.039 177.300 -0.137 0.000 1.256 137 P CA -1.117 61.889 63.100 -0.156 0.000 0.795 137 P CB 0.378 31.951 31.700 -0.213 0.000 1.038 138 P HA -0.110 nan 4.420 nan 0.000 0.216 138 P C 0.056 177.308 177.300 -0.081 0.000 1.150 138 P CA 1.533 64.573 63.100 -0.099 0.000 0.837 138 P CB -0.042 31.613 31.700 -0.075 0.000 0.786 139 Q N 0.070 119.839 119.800 -0.052 0.000 2.304 139 Q HA 0.359 4.699 4.340 -0.000 0.000 0.260 139 Q C -0.245 175.798 176.000 0.072 0.000 0.965 139 Q CA -0.087 55.708 55.803 -0.014 0.000 0.898 139 Q CB 0.546 29.283 28.738 -0.002 0.000 1.196 139 Q HN 0.005 nan 8.270 nan 0.000 0.402 140 V N -0.503 119.414 119.914 0.005 0.000 2.971 140 V HA 0.773 4.893 4.120 -0.000 0.000 0.309 140 V C -2.554 173.446 176.094 -0.158 0.000 1.130 140 V CA -2.314 59.973 62.300 -0.023 0.000 0.964 140 V CB 1.712 33.501 31.823 -0.057 0.000 1.029 140 V HN 0.720 nan 8.190 nan 0.000 0.427 141 P HA 0.456 nan 4.420 nan 0.000 0.276 141 P C -1.195 175.904 177.300 -0.336 0.000 1.252 141 P CA 0.182 63.032 63.100 -0.417 0.000 0.802 141 P CB 0.641 31.925 31.700 -0.694 0.000 1.035 142 H N -1.080 118.017 119.070 0.044 0.000 3.012 142 H HA 0.515 5.071 4.556 -0.000 0.000 0.367 142 H C -0.949 174.601 175.328 0.371 0.000 1.211 142 H CA -1.042 55.157 56.048 0.250 0.000 1.139 142 H CB 0.842 30.668 29.762 0.107 0.000 1.838 142 H HN 0.194 nan 8.280 nan 0.000 0.550 143 I N 1.399 122.220 120.570 0.418 0.000 2.440 143 I HA 0.484 4.654 4.170 -0.000 0.000 0.294 143 I C 0.605 176.799 176.117 0.128 0.000 0.995 143 I CA -0.246 61.072 61.300 0.031 0.000 1.306 143 I CB 1.701 39.660 38.000 -0.067 0.000 1.407 143 I HN 0.773 nan 8.210 nan 0.000 0.501 144 G N 6.076 114.887 108.800 0.018 0.000 2.682 144 G HA2 0.662 4.622 3.960 -0.000 0.000 0.300 144 G HA3 0.662 4.622 3.960 -0.000 0.000 0.300 144 G C -1.119 173.818 174.900 0.061 0.000 1.391 144 G CA -0.508 44.660 45.100 0.113 0.000 0.990 144 G HN 0.454 nan 8.290 nan 0.000 0.501 145 I N 2.122 122.744 120.570 0.088 0.000 2.307 145 I HA 0.227 4.397 4.170 -0.000 0.000 0.289 145 I C -0.908 175.274 176.117 0.109 0.000 1.021 145 I CA -0.693 60.672 61.300 0.107 0.000 1.224 145 I CB 1.511 39.579 38.000 0.113 0.000 1.376 145 I HN 0.235 nan 8.210 nan 0.000 0.470 146 D N 6.883 127.364 120.400 0.134 0.000 2.303 146 D HA 0.329 4.969 4.640 -0.000 0.000 0.236 146 D C -0.451 175.940 176.300 0.151 0.000 1.068 146 D CA -0.168 53.912 54.000 0.133 0.000 0.830 146 D CB 2.458 43.386 40.800 0.213 0.000 1.109 146 D HN 0.049 nan 8.370 nan 0.000 0.496 147 V N 3.858 123.828 119.914 0.093 0.000 2.305 147 V HA 0.208 4.328 4.120 -0.000 0.000 0.275 147 V C 0.376 176.518 176.094 0.080 0.000 1.020 147 V CA -0.871 61.490 62.300 0.103 0.000 0.811 147 V CB 0.490 32.358 31.823 0.076 0.000 1.031 147 V HN 0.555 nan 8.190 nan 0.000 0.439 148 N N 1.838 120.638 118.700 0.166 0.000 2.714 148 N HA -0.183 4.557 4.740 -0.000 0.000 0.250 148 N C 0.011 175.475 175.510 -0.077 0.000 1.117 148 N CA 1.573 54.742 53.050 0.197 0.000 0.719 148 N CB -0.587 38.012 38.487 0.186 0.000 1.081 148 N HN 0.829 nan 8.380 nan 0.000 0.557 149 S N -0.976 114.419 115.700 -0.508 0.000 2.558 149 S HA 0.406 4.876 4.470 -0.000 0.000 0.277 149 S C 0.319 174.258 174.600 -1.101 0.000 1.143 149 S CA -0.679 56.991 58.200 -0.883 0.000 0.865 149 S CB 0.927 63.908 63.200 -0.364 0.000 1.102 149 S HN 0.035 nan 8.310 nan 0.000 0.454 150 I N 2.987 122.834 120.570 -1.206 0.000 2.830 150 I HA 0.259 4.429 4.170 -0.000 0.000 0.263 150 I C 1.162 177.040 176.117 -0.397 0.000 1.230 150 I CA 0.785 61.665 61.300 -0.701 0.000 1.480 150 I CB -0.248 37.322 38.000 -0.716 0.000 1.095 150 I HN 0.615 nan 8.210 nan 0.000 0.455 151 R N 1.060 121.332 120.500 -0.380 0.000 2.308 151 R HA 0.239 4.579 4.340 -0.000 0.000 0.325 151 R C -0.112 176.167 176.300 -0.034 0.000 1.161 151 R CA -0.129 55.912 56.100 -0.098 0.000 1.022 151 R CB 0.137 30.397 30.300 -0.068 0.000 1.091 151 R HN 0.216 nan 8.270 nan 0.000 0.497 152 S N 4.474 120.202 115.700 0.047 0.000 2.558 152 S HA -0.059 4.411 4.470 -0.000 0.000 0.287 152 S C 1.623 176.244 174.600 0.036 0.000 1.321 152 S CA -0.158 58.075 58.200 0.054 0.000 1.048 152 S CB 0.458 63.715 63.200 0.095 0.000 0.844 152 S HN 0.748 nan 8.310 nan 0.000 0.512 153 I N -1.847 118.746 120.570 0.039 0.000 3.226 153 I HA 0.371 4.541 4.170 -0.000 0.000 0.277 153 I C 0.444 176.585 176.117 0.040 0.000 1.243 153 I CA 0.442 61.763 61.300 0.035 0.000 1.459 153 I CB 0.079 38.103 38.000 0.040 0.000 1.093 153 I HN 0.259 nan 8.210 nan 0.000 0.453 154 K N 0.436 120.866 120.400 0.050 0.000 2.542 154 K HA 0.576 4.896 4.320 -0.000 0.000 0.259 154 K C -1.246 175.387 176.600 0.055 0.000 0.932 154 K CA -0.364 55.953 56.287 0.050 0.000 0.820 154 K CB 2.337 34.875 32.500 0.063 0.000 1.345 154 K HN 0.021 nan 8.250 nan 0.000 0.432 155 T N 2.231 116.810 114.554 0.041 0.000 2.903 155 T HA 0.551 4.901 4.350 -0.000 0.000 0.299 155 T C -1.842 172.903 174.700 0.075 0.000 1.093 155 T CA -0.464 61.660 62.100 0.040 0.000 1.002 155 T CB 1.508 70.327 68.868 -0.083 0.000 1.127 155 T HN 0.470 nan 8.240 nan 0.000 0.488 156 Q N 2.801 122.685 119.800 0.140 0.000 2.309 156 Q HA 0.448 4.788 4.340 -0.000 0.000 0.254 156 Q C -2.974 173.183 176.000 0.262 0.000 0.938 156 Q CA -1.614 54.295 55.803 0.178 0.000 0.789 156 Q CB 1.819 30.666 28.738 0.182 0.000 1.313 156 Q HN 0.221 nan 8.270 nan 0.000 0.438 157 P HA 0.325 nan 4.420 nan 0.000 0.271 157 P C -1.212 176.214 177.300 0.209 0.000 1.218 157 P CA -0.013 63.205 63.100 0.198 0.000 0.780 157 P CB 0.288 32.056 31.700 0.113 0.000 0.901 158 F N -0.868 119.010 119.950 -0.118 0.000 2.645 158 F HA 0.622 5.149 4.527 -0.000 0.000 0.310 158 F C -0.951 174.732 175.800 -0.196 0.000 1.102 158 F CA -1.595 56.095 58.000 -0.516 0.000 0.952 158 F CB 1.383 39.722 39.000 -1.102 0.000 1.326 158 F HN 0.124 nan 8.300 nan 0.000 0.456 159 Q N 2.220 122.021 119.800 0.002 0.000 2.274 159 Q HA 0.523 4.863 4.340 -0.000 0.000 0.256 159 Q C -1.367 174.697 176.000 0.106 0.000 0.927 159 Q CA -0.831 54.997 55.803 0.041 0.000 0.939 159 Q CB 1.507 30.353 28.738 0.181 0.000 1.201 159 Q HN 0.837 nan 8.270 nan 0.000 0.426 160 L N 3.920 125.110 121.223 -0.054 0.000 2.319 160 L HA 0.286 4.626 4.340 -0.000 0.000 0.280 160 L C -0.977 175.825 176.870 -0.113 0.000 1.099 160 L CA 0.473 55.343 54.840 0.051 0.000 0.828 160 L CB 1.105 43.175 42.059 0.019 0.000 1.150 160 L HN 0.680 nan 8.230 nan 0.000 0.442 161 D N 3.347 123.510 120.400 -0.395 0.000 2.524 161 D HA 0.139 4.778 4.640 -0.000 0.000 0.222 161 D C -0.290 175.903 176.300 -0.177 0.000 1.142 161 D CA -0.142 53.580 54.000 -0.464 0.000 0.973 161 D CB -0.058 40.140 40.800 -1.004 0.000 1.025 161 D HN 0.494 nan 8.370 nan 0.000 0.519 162 N N 1.790 120.447 118.700 -0.071 0.000 2.142 162 N HA -0.038 4.702 4.740 -0.000 0.000 0.282 162 N C 1.369 176.883 175.510 0.005 0.000 1.342 162 N CA 1.605 54.651 53.050 -0.006 0.000 0.831 162 N CB 0.283 38.762 38.487 -0.013 0.000 1.083 162 N HN 0.628 nan 8.380 nan 0.000 0.492 163 G N 1.847 110.676 108.800 0.049 0.000 2.205 163 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.261 163 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.261 163 G C -0.075 174.867 174.900 0.071 0.000 0.980 163 G CA 0.198 45.333 45.100 0.059 0.000 0.632 163 G HN 0.631 nan 8.290 nan 0.000 0.533 164 Q N 0.070 119.912 119.800 0.070 0.000 2.260 164 Q HA 0.573 4.913 4.340 -0.000 0.000 0.242 164 Q C 0.585 176.681 176.000 0.160 0.000 0.932 164 Q CA -0.526 55.331 55.803 0.089 0.000 0.891 164 Q CB 1.735 30.495 28.738 0.036 0.000 1.222 164 Q HN 0.252 nan 8.270 nan 0.000 0.453 165 V N 1.312 121.273 119.914 0.077 0.000 2.530 165 V HA 0.448 4.568 4.120 -0.000 0.000 0.282 165 V C 0.067 176.097 176.094 -0.107 0.000 1.048 165 V CA -0.376 61.914 62.300 -0.016 0.000 0.997 165 V CB 0.920 32.680 31.823 -0.106 0.000 0.987 165 V HN 0.811 nan 8.190 nan 0.000 0.477 166 A N 5.085 127.624 122.820 -0.469 0.000 2.337 166 A HA 0.755 5.075 4.320 -0.000 0.000 0.329 166 A C -0.350 176.912 177.584 -0.537 0.000 1.146 166 A CA -0.823 50.735 52.037 -0.798 0.000 0.800 166 A CB 0.810 18.928 19.000 -1.470 0.000 1.220 166 A HN 0.745 nan 8.150 nan 0.000 0.472 167 N N 0.576 119.041 118.700 -0.392 0.000 2.400 167 N HA 0.557 5.297 4.740 -0.000 0.000 0.288 167 N C -1.160 174.165 175.510 -0.307 0.000 1.024 167 N CA -0.209 52.687 53.050 -0.257 0.000 0.894 167 N CB 1.926 40.320 38.487 -0.154 0.000 1.173 167 N HN 0.316 nan 8.380 nan 0.000 0.487 168 V N 1.713 121.389 119.914 -0.398 0.000 2.680 168 V HA 0.533 4.653 4.120 -0.000 0.000 0.309 168 V C -0.292 175.573 176.094 -0.381 0.000 1.052 168 V CA -0.755 61.257 62.300 -0.480 0.000 0.908 168 V CB 2.299 33.534 31.823 -0.980 0.000 1.001 168 V HN 0.298 nan 8.190 nan 0.000 0.431 169 V N 5.762 125.544 119.914 -0.219 0.000 2.525 169 V HA 0.548 4.668 4.120 -0.000 0.000 0.299 169 V C -0.617 175.407 176.094 -0.116 0.000 1.034 169 V CA -0.309 61.898 62.300 -0.155 0.000 0.863 169 V CB 1.841 33.592 31.823 -0.120 0.000 0.999 169 V HN 0.700 nan 8.190 nan 0.000 0.423 170 I N 4.753 125.261 120.570 -0.103 0.000 2.418 170 I HA 0.561 4.731 4.170 -0.000 0.000 0.287 170 I C -0.332 175.712 176.117 -0.121 0.000 1.008 170 I CA -0.479 60.787 61.300 -0.056 0.000 1.104 170 I CB 1.854 39.872 38.000 0.030 0.000 1.264 170 I HN 0.510 nan 8.210 nan 0.000 0.438 171 K N 5.506 125.735 120.400 -0.285 0.000 2.371 171 K HA 0.469 4.789 4.320 -0.000 0.000 0.251 171 K C -1.983 174.396 176.600 -0.368 0.000 0.934 171 K CA -0.708 55.328 56.287 -0.418 0.000 0.798 171 K CB 2.366 34.488 32.500 -0.630 0.000 1.204 171 K HN 0.465 nan 8.250 nan 0.000 0.427 172 Y N 2.897 122.807 120.300 -0.650 0.000 2.338 172 Y HA 0.314 4.863 4.550 -0.000 0.000 0.333 172 Y C -1.393 174.298 175.900 -0.348 0.000 0.968 172 Y CA -0.967 56.778 58.100 -0.591 0.000 1.123 172 Y CB 1.331 39.030 38.460 -1.268 0.000 1.165 172 Y HN 0.560 nan 8.280 nan 0.000 0.452 173 D N 5.449 125.424 120.400 -0.709 0.000 2.373 173 D HA 0.325 4.965 4.640 -0.000 0.000 0.227 173 D C 0.680 176.517 176.300 -0.772 0.000 1.091 173 D CA 0.031 53.717 54.000 -0.524 0.000 0.840 173 D CB 1.999 42.629 40.800 -0.284 0.000 1.060 173 D HN 0.773 nan 8.370 nan 0.000 0.502 174 A N 2.274 124.798 122.820 -0.493 0.000 1.933 174 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 174 A C 2.076 179.544 177.584 -0.193 0.000 1.175 174 A CA 1.290 53.159 52.037 -0.280 0.000 0.628 174 A CB -0.250 18.733 19.000 -0.029 0.000 0.814 174 A HN 0.494 nan 8.150 nan 0.000 0.444 175 S N 0.661 116.260 115.700 -0.168 0.000 2.383 175 S HA -0.152 4.318 4.470 -0.000 0.000 0.229 175 S C 1.915 176.444 174.600 -0.118 0.000 1.030 175 S CA 1.761 59.893 58.200 -0.114 0.000 1.002 175 S CB -0.408 62.733 63.200 -0.098 0.000 0.829 175 S HN 0.896 nan 8.310 nan 0.000 0.467 176 S N -0.014 115.585 115.700 -0.169 0.000 2.539 176 S HA 0.336 4.806 4.470 -0.000 0.000 0.221 176 S C 0.321 174.837 174.600 -0.140 0.000 0.987 176 S CA -0.455 57.663 58.200 -0.138 0.000 0.929 176 S CB -0.273 62.843 63.200 -0.140 0.000 0.832 176 S HN 0.409 nan 8.310 nan 0.000 0.492 177 K N 0.315 120.588 120.400 -0.213 0.000 3.069 177 K HA -0.156 4.163 4.320 -0.000 0.000 0.267 177 K C -0.655 175.920 176.600 -0.040 0.000 1.082 177 K CA 0.463 56.692 56.287 -0.097 0.000 0.782 177 K CB -2.019 30.509 32.500 0.047 0.000 1.230 177 K HN 0.524 nan 8.250 nan 0.000 0.488 178 L N 1.456 122.536 121.223 -0.239 0.000 2.272 178 L HA 0.368 4.708 4.340 -0.000 0.000 0.289 178 L C -0.535 176.382 176.870 0.078 0.000 1.032 178 L CA -1.017 53.782 54.840 -0.069 0.000 0.810 178 L CB 0.813 42.788 42.059 -0.141 0.000 1.205 178 L HN 0.110 nan 8.230 nan 0.000 0.422 179 L N 5.698 127.083 121.223 0.270 0.000 2.277 179 L HA 0.404 4.744 4.340 -0.000 0.000 0.284 179 L C -0.678 176.373 176.870 0.301 0.000 1.028 179 L CA -0.015 55.036 54.840 0.353 0.000 0.835 179 L CB 0.671 42.940 42.059 0.350 0.000 1.215 179 L HN 0.602 nan 8.230 nan 0.000 0.425 180 H N 3.453 122.554 119.070 0.052 0.000 2.489 180 H HA 0.926 5.482 4.556 -0.000 0.000 0.343 180 H C -0.785 174.574 175.328 0.052 0.000 1.086 180 H CA -1.008 55.065 56.048 0.042 0.000 1.198 180 H CB 1.389 31.155 29.762 0.007 0.000 1.490 180 H HN 0.696 nan 8.280 nan 0.000 0.504 181 A N 3.049 125.947 122.820 0.130 0.000 2.374 181 A HA 0.678 4.998 4.320 -0.000 0.000 0.317 181 A C -1.019 176.618 177.584 0.087 0.000 1.094 181 A CA -0.794 51.292 52.037 0.082 0.000 0.765 181 A CB 1.608 20.684 19.000 0.127 0.000 1.268 181 A HN 0.525 nan 8.150 nan 0.000 0.438 182 V N 1.896 121.841 119.914 0.051 0.000 2.760 182 V HA 0.539 4.659 4.120 -0.000 0.000 0.309 182 V C -0.751 175.356 176.094 0.021 0.000 1.077 182 V CA -0.436 61.893 62.300 0.048 0.000 0.910 182 V CB 1.757 33.588 31.823 0.012 0.000 1.008 182 V HN 0.855 nan 8.190 nan 0.000 0.424 183 L N 4.857 126.112 121.223 0.054 0.000 2.356 183 L HA 0.845 5.185 4.340 -0.000 0.000 0.277 183 L C -1.440 175.426 176.870 -0.006 0.000 0.996 183 L CA -0.461 54.362 54.840 -0.029 0.000 0.822 183 L CB 1.863 43.888 42.059 -0.057 0.000 1.256 183 L HN 0.507 nan 8.230 nan 0.000 0.413 184 V N 4.312 124.143 119.914 -0.138 0.000 2.638 184 V HA 0.345 4.465 4.120 -0.000 0.000 0.306 184 V C -1.288 174.707 176.094 -0.165 0.000 1.052 184 V CA -0.536 61.714 62.300 -0.084 0.000 0.885 184 V CB 1.866 33.649 31.823 -0.067 0.000 0.999 184 V HN 0.500 nan 8.190 nan 0.000 0.424 185 Y N 5.874 126.190 120.300 0.026 0.000 2.593 185 Y HA 0.357 4.907 4.550 -0.000 0.000 0.331 185 Y C -1.678 174.217 175.900 -0.008 0.000 0.986 185 Y CA -2.289 55.817 58.100 0.009 0.000 1.262 185 Y CB 1.585 40.091 38.460 0.077 0.000 1.098 185 Y HN 0.502 nan 8.280 nan 0.000 0.506 186 P HA -0.254 nan 4.420 nan 0.000 0.217 186 P C 1.685 179.020 177.300 0.058 0.000 1.151 186 P CA 2.353 65.483 63.100 0.051 0.000 0.849 186 P CB 0.308 32.016 31.700 0.013 0.000 0.787 187 S N -0.461 115.287 115.700 0.080 0.000 2.351 187 S HA -0.188 4.282 4.470 -0.000 0.000 0.220 187 S C 2.048 176.668 174.600 0.032 0.000 1.035 187 S CA 2.130 60.355 58.200 0.042 0.000 1.031 187 S CB -1.659 61.557 63.200 0.028 0.000 0.928 187 S HN 0.280 nan 8.310 nan 0.000 0.433 188 S N -0.004 115.726 115.700 0.049 0.000 2.503 188 S HA 0.485 4.955 4.470 -0.000 0.000 0.217 188 S C 1.711 176.335 174.600 0.041 0.000 0.999 188 S CA 0.449 58.669 58.200 0.033 0.000 0.914 188 S CB -0.329 62.884 63.200 0.022 0.000 0.782 188 S HN 1.627 nan 8.310 nan 0.000 0.520 189 G N 1.282 110.119 108.800 0.062 0.000 2.159 189 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.256 189 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.256 189 G C 0.248 175.160 174.900 0.019 0.000 0.977 189 G CA -0.090 45.030 45.100 0.033 0.000 0.652 189 G HN 1.222 nan 8.290 nan 0.000 0.531 190 A N -0.182 122.674 122.820 0.061 0.000 2.477 190 A HA 0.647 4.967 4.320 -0.000 0.000 0.246 190 A C 0.368 177.891 177.584 -0.102 0.000 1.078 190 A CA 0.529 52.552 52.037 -0.024 0.000 0.770 190 A CB 0.240 19.322 19.000 0.137 0.000 1.011 190 A HN 0.926 nan 8.150 nan 0.000 0.494 191 I N 1.722 122.094 120.570 -0.330 0.000 2.499 191 I HA 0.407 4.577 4.170 -0.000 0.000 0.288 191 I C -1.380 174.472 176.117 -0.441 0.000 1.048 191 I CA -0.324 60.829 61.300 -0.245 0.000 1.062 191 I CB 1.819 39.747 38.000 -0.120 0.000 1.238 191 I HN 0.654 nan 8.210 nan 0.000 0.426 192 Y N 2.949 123.285 120.300 0.061 0.000 2.462 192 Y HA 0.648 5.198 4.550 -0.000 0.000 0.346 192 Y C 0.218 176.152 175.900 0.057 0.000 0.976 192 Y CA -0.817 57.331 58.100 0.080 0.000 1.044 192 Y CB 2.419 40.942 38.460 0.104 0.000 1.230 192 Y HN 0.394 nan 8.280 nan 0.000 0.455 193 T N 3.587 118.270 114.554 0.215 0.000 2.933 193 T HA 0.804 5.153 4.350 -0.000 0.000 0.305 193 T C -1.659 173.127 174.700 0.143 0.000 1.092 193 T CA -0.468 61.721 62.100 0.149 0.000 1.008 193 T CB 0.507 69.436 68.868 0.101 0.000 1.102 193 T HN 0.418 nan 8.240 nan 0.000 0.469 194 I N 2.385 123.033 120.570 0.132 0.000 2.769 194 I HA 0.947 5.117 4.170 -0.000 0.000 0.298 194 I C -0.317 175.875 176.117 0.125 0.000 1.128 194 I CA -1.106 60.265 61.300 0.119 0.000 1.031 194 I CB 1.939 40.005 38.000 0.110 0.000 1.235 194 I HN 0.862 nan 8.210 nan 0.000 0.423 195 A N 2.501 125.384 122.820 0.106 0.000 2.594 195 A HA 0.968 5.288 4.320 -0.000 0.000 0.295 195 A C -1.261 176.374 177.584 0.086 0.000 1.071 195 A CA -0.403 51.699 52.037 0.107 0.000 0.685 195 A CB 2.098 21.136 19.000 0.063 0.000 1.285 195 A HN 0.726 nan 8.150 nan 0.000 0.405 196 E N 0.400 120.658 120.200 0.097 0.000 2.396 196 E HA 0.482 4.832 4.350 -0.000 0.000 0.280 196 E C -1.748 174.912 176.600 0.099 0.000 1.065 196 E CA -0.625 55.825 56.400 0.084 0.000 0.831 196 E CB 0.988 30.743 29.700 0.090 0.000 1.272 196 E HN 0.502 nan 8.360 nan 0.000 0.443 197 I N 2.370 122.987 120.570 0.079 0.000 2.441 197 I HA 0.374 4.544 4.170 -0.000 0.000 0.287 197 I C -0.279 175.909 176.117 0.119 0.000 1.049 197 I CA -0.563 60.790 61.300 0.089 0.000 1.381 197 I CB 0.660 38.690 38.000 0.051 0.000 1.409 197 I HN 0.295 nan 8.210 nan 0.000 0.523 198 V N 5.444 125.468 119.914 0.184 0.000 2.612 198 V HA 0.210 4.330 4.120 -0.000 0.000 0.301 198 V C -0.317 175.882 176.094 0.175 0.000 1.059 198 V CA -0.818 61.577 62.300 0.159 0.000 0.886 198 V CB 2.302 34.214 31.823 0.148 0.000 1.007 198 V HN 0.615 nan 8.190 nan 0.000 0.426 199 D N 3.721 124.168 120.400 0.079 0.000 2.441 199 D HA 0.221 4.861 4.640 -0.000 0.000 0.221 199 D C 1.021 177.291 176.300 -0.050 0.000 1.156 199 D CA 0.095 54.116 54.000 0.036 0.000 0.896 199 D CB 1.859 42.650 40.800 -0.015 0.000 1.028 199 D HN 0.277 nan 8.370 nan 0.000 0.509 200 V N 4.596 124.471 119.914 -0.064 0.000 2.469 200 V HA -0.220 3.900 4.120 -0.000 0.000 0.251 200 V C 2.543 178.423 176.094 -0.357 0.000 1.064 200 V CA 1.491 63.689 62.300 -0.169 0.000 1.066 200 V CB -0.338 31.384 31.823 -0.169 0.000 0.667 200 V HN 0.551 nan 8.190 nan 0.000 0.461 201 K N -0.552 119.520 120.400 -0.547 0.000 2.147 201 K HA -0.202 4.117 4.320 -0.000 0.000 0.205 201 K C 2.100 178.273 176.600 -0.713 0.000 1.049 201 K CA 1.261 56.855 56.287 -1.155 0.000 0.936 201 K CB 0.022 31.987 32.500 -0.892 0.000 0.722 201 K HN 0.408 nan 8.250 nan 0.000 0.446 202 Q N -0.303 119.302 119.800 -0.326 0.000 2.398 202 Q HA 0.001 4.341 4.340 -0.000 0.000 0.204 202 Q C 1.864 177.833 176.000 -0.051 0.000 0.932 202 Q CA 0.531 56.248 55.803 -0.143 0.000 0.916 202 Q CB 0.727 29.418 28.738 -0.080 0.000 1.024 202 Q HN 0.167 nan 8.270 nan 0.000 0.504 203 V N -0.209 119.674 119.914 -0.052 0.000 2.690 203 V HA 0.105 4.225 4.120 -0.000 0.000 0.240 203 V C 1.118 177.265 176.094 0.088 0.000 1.078 203 V CA 0.625 62.943 62.300 0.030 0.000 1.102 203 V CB 0.260 32.102 31.823 0.031 0.000 0.800 203 V HN 0.090 nan 8.190 nan 0.000 0.479 204 L N 1.748 123.028 121.223 0.095 0.000 2.358 204 L HA 0.472 4.812 4.340 -0.000 0.000 0.268 204 L C -2.353 174.766 176.870 0.414 0.000 1.032 204 L CA -1.875 53.087 54.840 0.203 0.000 0.805 204 L CB 1.153 43.315 42.059 0.172 0.000 1.253 204 L HN 0.065 nan 8.230 nan 0.000 0.452 205 P HA 0.141 nan 4.420 nan 0.000 0.276 205 P C -0.206 177.281 177.300 0.312 0.000 1.261 205 P CA -0.423 62.888 63.100 0.351 0.000 0.800 205 P CB 0.958 32.787 31.700 0.215 0.000 1.066 206 E N -0.197 119.968 120.200 -0.058 0.000 2.118 206 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 206 E C -0.156 176.329 176.600 -0.191 0.000 0.992 206 E CA 1.544 57.669 56.400 -0.459 0.000 0.804 206 E CB -0.088 29.318 29.700 -0.489 0.000 0.741 206 E HN 0.475 nan 8.360 nan 0.000 0.458 207 W N 0.279 121.596 121.300 0.028 0.000 2.632 207 W HA 0.394 5.054 4.660 -0.000 0.000 0.328 207 W C -0.465 176.085 176.519 0.053 0.000 1.044 207 W CA -0.754 56.620 57.345 0.048 0.000 1.225 207 W CB 1.327 30.767 29.460 -0.034 0.000 1.396 207 W HN -0.277 nan 8.180 nan 0.000 0.499 208 V N -0.994 119.066 119.914 0.244 0.000 3.160 208 V HA 0.628 4.748 4.120 -0.000 0.000 0.310 208 V C -1.203 174.940 176.094 0.082 0.000 1.181 208 V CA -1.110 61.269 62.300 0.132 0.000 1.047 208 V CB 2.147 34.002 31.823 0.053 0.000 1.068 208 V HN 0.310 nan 8.190 nan 0.000 0.441 209 D N 1.297 121.702 120.400 0.009 0.000 2.192 209 D HA 0.644 5.284 4.640 -0.000 0.000 0.246 209 D C -0.351 175.820 176.300 -0.215 0.000 1.042 209 D CA -0.019 53.953 54.000 -0.047 0.000 0.847 209 D CB 1.986 42.772 40.800 -0.024 0.000 1.186 209 D HN 0.948 nan 8.370 nan 0.000 0.461 210 V N -0.241 119.527 119.914 -0.244 0.000 2.547 210 V HA 1.042 5.162 4.120 -0.000 0.000 0.299 210 V C 0.309 176.215 176.094 -0.313 0.000 1.040 210 V CA -0.394 61.659 62.300 -0.411 0.000 0.913 210 V CB 1.347 32.921 31.823 -0.415 0.000 0.992 210 V HN 0.565 nan 8.190 nan 0.000 0.449 211 G N 2.925 111.246 108.800 -0.799 0.000 2.606 211 G HA2 0.654 4.614 3.960 -0.000 0.000 0.300 211 G HA3 0.654 4.614 3.960 -0.000 0.000 0.300 211 G C -1.905 172.511 174.900 -0.807 0.000 1.360 211 G CA -1.021 43.686 45.100 -0.656 0.000 0.783 211 G HN 0.868 nan 8.290 nan 0.000 0.484 212 L N 0.275 121.191 121.223 -0.511 0.000 2.354 212 L HA 0.813 5.153 4.340 -0.000 0.000 0.269 212 L C -0.063 176.772 176.870 -0.059 0.000 1.005 212 L CA -0.893 53.713 54.840 -0.390 0.000 0.819 212 L CB 2.332 43.946 42.059 -0.742 0.000 1.311 212 L HN 0.584 nan 8.230 nan 0.000 0.423 213 S N 0.480 116.159 115.700 -0.036 0.000 2.546 213 S HA 0.900 5.370 4.470 -0.000 0.000 0.274 213 S C -0.821 173.664 174.600 -0.192 0.000 1.121 213 S CA -0.325 57.815 58.200 -0.101 0.000 0.887 213 S CB 1.950 65.041 63.200 -0.181 0.000 1.094 213 S HN 0.821 nan 8.310 nan 0.000 0.474 214 G N 1.032 109.685 108.800 -0.245 0.000 2.660 214 G HA2 0.867 4.827 3.960 -0.000 0.000 0.294 214 G HA3 0.867 4.827 3.960 -0.000 0.000 0.294 214 G C -1.322 173.352 174.900 -0.377 0.000 1.369 214 G CA -0.231 44.625 45.100 -0.407 0.000 0.912 214 G HN 1.231 nan 8.290 nan 0.000 0.479 215 A N 0.128 122.664 122.820 -0.473 0.000 2.566 215 A HA 0.882 5.202 4.320 -0.000 0.000 0.297 215 A C -0.075 177.486 177.584 -0.039 0.000 1.059 215 A CA -0.031 51.883 52.037 -0.204 0.000 0.691 215 A CB 1.306 20.230 19.000 -0.127 0.000 1.282 215 A HN 1.664 nan 8.150 nan 0.000 0.401 216 T N -0.311 114.303 114.554 0.098 0.000 2.948 216 T HA 0.748 5.098 4.350 -0.000 0.000 0.285 216 T C 0.859 175.719 174.700 0.267 0.000 1.019 216 T CA -0.044 62.193 62.100 0.228 0.000 1.013 216 T CB 1.233 70.254 68.868 0.255 0.000 1.117 216 T HN 1.734 nan 8.240 nan 0.000 0.533 217 G N -0.675 108.258 108.800 0.221 0.000 2.771 217 G HA2 0.405 4.365 3.960 -0.000 0.000 0.242 217 G HA3 0.405 4.365 3.960 -0.000 0.000 0.242 217 G C 0.947 175.991 174.900 0.239 0.000 1.233 217 G CA -0.329 44.842 45.100 0.119 0.000 0.858 217 G HN 1.155 nan 8.290 nan 0.000 0.591 218 A N -0.326 122.376 122.820 -0.197 0.000 2.275 218 A HA 0.333 4.653 4.320 -0.000 0.000 0.212 218 A C 1.050 178.646 177.584 0.019 0.000 1.201 218 A CA 0.917 52.743 52.037 -0.352 0.000 0.843 218 A CB -0.217 18.145 19.000 -1.063 0.000 0.873 218 A HN 0.788 nan 8.150 nan 0.000 0.492 219 Q N -1.499 118.213 119.800 -0.146 0.000 2.451 219 Q HA 0.636 4.976 4.340 -0.000 0.000 0.281 219 Q C -0.433 174.899 176.000 -1.113 0.000 1.099 219 Q CA -1.278 54.175 55.803 -0.584 0.000 0.806 219 Q CB 1.081 29.571 28.738 -0.414 0.000 1.419 219 Q HN 0.111 nan 8.270 nan 0.000 0.427 220 R N 1.350 120.801 120.500 -1.749 0.000 2.474 220 R HA -0.168 4.172 4.340 -0.000 0.000 0.290 220 R C -0.547 175.193 176.300 -0.933 0.000 0.918 220 R CA 1.786 56.874 56.100 -1.686 0.000 1.130 220 R CB -0.338 29.412 30.300 -0.917 0.000 0.881 220 R HN 0.803 nan 8.270 nan 0.000 0.416 221 D N 1.115 121.031 120.400 -0.806 0.000 3.059 221 D HA -0.236 4.404 4.640 -0.000 0.000 0.213 221 D C -0.610 175.415 176.300 -0.459 0.000 1.144 221 D CA 1.697 55.234 54.000 -0.771 0.000 0.975 221 D CB -1.164 39.039 40.800 -0.994 0.000 1.125 221 D HN 0.672 nan 8.370 nan 0.000 0.412 222 A N -0.087 122.581 122.820 -0.253 0.000 3.118 222 A HA 0.594 4.914 4.320 -0.000 0.000 0.256 222 A C 0.729 178.354 177.584 0.069 0.000 1.667 222 A CA 0.777 52.758 52.037 -0.094 0.000 1.338 222 A CB -0.079 18.825 19.000 -0.161 0.000 1.127 222 A HN 0.393 nan 8.150 nan 0.000 0.634 223 A N 0.969 123.880 122.820 0.151 0.000 2.524 223 A HA 0.950 5.270 4.320 -0.000 0.000 0.286 223 A C -0.502 177.255 177.584 0.288 0.000 1.203 223 A CA -0.333 51.863 52.037 0.264 0.000 0.736 223 A CB 1.255 20.447 19.000 0.320 0.000 1.322 223 A HN 0.799 nan 8.150 nan 0.000 0.424 224 E N -1.272 119.051 120.200 0.205 0.000 2.432 224 E HA 0.527 4.877 4.350 -0.000 0.000 0.279 224 E C -0.831 175.710 176.600 -0.097 0.000 1.099 224 E CA -0.596 55.836 56.400 0.053 0.000 0.859 224 E CB 0.820 30.519 29.700 -0.001 0.000 1.402 224 E HN 0.795 nan 8.360 nan 0.000 0.451 225 T N -1.538 112.914 114.554 -0.169 0.000 2.902 225 T HA 0.521 4.871 4.350 -0.000 0.000 0.280 225 T C -0.445 173.965 174.700 -0.482 0.000 0.992 225 T CA -0.523 61.474 62.100 -0.172 0.000 1.015 225 T CB 0.631 69.479 68.868 -0.032 0.000 1.044 225 T HN 0.595 nan 8.240 nan 0.000 0.520 226 H N -0.126 118.986 119.070 0.071 0.000 2.490 226 H HA 0.354 4.910 4.556 -0.000 0.000 0.230 226 H C -1.193 174.128 175.328 -0.012 0.000 1.417 226 H CA -0.769 55.311 56.048 0.053 0.000 1.449 226 H CB 0.191 29.953 29.762 0.001 0.000 1.649 226 H HN 0.554 nan 8.280 nan 0.000 0.519 227 D N 1.581 122.010 120.400 0.049 0.000 2.177 227 D HA 0.317 4.957 4.640 -0.000 0.000 0.247 227 D C -0.017 176.147 176.300 -0.226 0.000 1.063 227 D CA -0.430 53.486 54.000 -0.140 0.000 0.867 227 D CB 2.730 43.396 40.800 -0.223 0.000 1.168 227 D HN 0.117 nan 8.370 nan 0.000 0.445 228 V N 2.718 122.457 119.914 -0.292 0.000 2.540 228 V HA 0.157 4.277 4.120 -0.000 0.000 0.302 228 V C -0.191 175.885 176.094 -0.029 0.000 1.035 228 V CA -0.577 61.672 62.300 -0.086 0.000 0.873 228 V CB 1.394 33.190 31.823 -0.045 0.000 0.992 228 V HN 0.523 nan 8.190 nan 0.000 0.428 229 Y N 1.735 122.302 120.300 0.445 0.000 2.524 229 Y HA 0.293 4.843 4.550 -0.000 0.000 0.270 229 Y C 1.242 177.322 175.900 0.300 0.000 1.094 229 Y CA 0.326 58.652 58.100 0.377 0.000 1.276 229 Y CB 0.658 39.247 38.460 0.215 0.000 1.130 229 Y HN 0.718 nan 8.280 nan 0.000 0.536 230 S N -2.102 113.900 115.700 0.503 0.000 2.565 230 S HA 0.546 5.015 4.470 -0.000 0.000 0.269 230 S C -2.003 172.976 174.600 0.633 0.000 1.153 230 S CA -0.750 57.628 58.200 0.297 0.000 0.835 230 S CB 2.262 65.600 63.200 0.231 0.000 1.122 230 S HN 0.196 nan 8.310 nan 0.000 0.462 231 W N 1.988 123.512 121.300 0.373 0.000 3.827 231 W HA 0.627 5.287 4.660 -0.000 0.000 0.307 231 W C -1.504 175.306 176.519 0.484 0.000 1.204 231 W CA -0.171 57.500 57.345 0.543 0.000 1.250 231 W CB 1.258 31.160 29.460 0.737 0.000 1.281 231 W HN 1.300 nan 8.180 nan 0.000 0.494 232 S N 4.525 120.402 115.700 0.295 0.000 2.570 232 S HA 0.902 5.372 4.470 -0.000 0.000 0.286 232 S C -1.584 172.752 174.600 -0.440 0.000 1.099 232 S CA -0.652 57.430 58.200 -0.197 0.000 0.913 232 S CB 2.822 65.957 63.200 -0.109 0.000 1.085 232 S HN 0.687 nan 8.310 nan 0.000 0.480 233 F N 0.788 120.035 119.950 -1.172 0.000 2.619 233 F HA 0.656 5.182 4.527 -0.000 0.000 0.308 233 F C -1.163 174.215 175.800 -0.703 0.000 1.097 233 F CA -0.285 57.142 58.000 -0.956 0.000 0.953 233 F CB 1.965 40.132 39.000 -1.390 0.000 1.287 233 F HN 0.896 nan 8.300 nan 0.000 0.446 234 Q N 4.186 123.243 119.800 -1.239 0.000 2.309 234 Q HA 0.784 5.124 4.340 -0.000 0.000 0.273 234 Q C -2.265 173.241 176.000 -0.825 0.000 1.040 234 Q CA -0.877 54.465 55.803 -0.769 0.000 0.834 234 Q CB 2.268 30.745 28.738 -0.435 0.000 1.345 234 Q HN 1.007 nan 8.270 nan 0.000 0.414 235 A N 2.150 124.738 122.820 -0.387 0.000 2.455 235 A HA 0.703 5.023 4.320 -0.000 0.000 0.300 235 A C -1.409 176.161 177.584 -0.024 0.000 1.040 235 A CA -0.481 51.487 52.037 -0.115 0.000 0.697 235 A CB 2.289 21.349 19.000 0.100 0.000 1.265 235 A HN 0.464 nan 8.150 nan 0.000 0.407 236 S N 2.545 118.251 115.700 0.010 0.000 2.774 236 S HA 0.526 4.996 4.470 -0.000 0.000 0.297 236 S C -1.064 173.547 174.600 0.019 0.000 1.143 236 S CA -0.411 57.792 58.200 0.004 0.000 1.090 236 S CB 0.195 63.383 63.200 -0.021 0.000 1.019 236 S HN 0.715 nan 8.310 nan 0.000 0.482 237 L N 7.499 128.725 121.223 0.004 0.000 2.257 237 L HA 0.527 4.867 4.340 -0.000 0.000 0.290 237 L C -2.065 174.795 176.870 -0.017 0.000 1.044 237 L CA -2.126 52.700 54.840 -0.023 0.000 0.810 237 L CB 1.591 43.586 42.059 -0.107 0.000 1.193 237 L HN 0.486 nan 8.230 nan 0.000 0.425 238 P HA 0.135 nan 4.420 nan 0.000 0.276 238 P C -0.582 176.716 177.300 -0.003 0.000 1.230 238 P CA 0.057 63.156 63.100 -0.002 0.000 0.776 238 P CB 1.061 32.762 31.700 0.002 0.000 0.888 239 E N 0.000 120.203 120.200 0.005 0.000 2.725 239 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 239 E CA 0.000 56.408 56.400 0.013 0.000 0.976 239 E CB 0.000 29.709 29.700 0.015 0.000 0.812 239 E HN 0.000 nan 8.360 nan 0.000 0.440