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 1wls_1_B DATA FIRST_RESID 2 DATA SEQUENCE RILILGXGGT IASVKGERGY ESALSVSKIL KLAGISSEAK IEARDLXNVD DATA SEQUENCE STLIQPSDWE RLAKEIEKEV WEYDGIVITH GTDTXAYSAS XLSFXLRNPP DATA SEQUENCE IPIVLTGSXL PITEKNSDAP FNLRTALEFV KLGIRGIYIA FNGKVXLGVR DATA SEQUENCE ASKIRSXGFD AFESINYPNV AEIKDDKLRI LHIPDFYGDE FFSDIKYEPK DATA SEQUENCE VLVIKLIPGL SGDIVREALR LGYKGIILEG YGVGGIPYRG TDLFEVVSSI DATA SEQUENCE SKRIPVVLTT QAIYDGVDLQ RYKVGRIALE AGVIPAGDXT KEATITKLXW DATA SEQUENCE ILGHTKNIEE VKQLXGKNIT GELTRVS 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 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.425 176.300 0.209 0.000 0.893 2 R CA 0.000 56.144 56.100 0.073 0.000 0.921 2 R CB 0.000 30.274 30.300 -0.043 0.000 0.687 3 I N 3.813 124.502 120.570 0.198 0.000 2.404 3 I HA 0.430 4.596 4.170 -0.006 0.000 0.293 3 I C 0.070 176.224 176.117 0.062 0.000 0.992 3 I CA -0.873 60.507 61.300 0.133 0.000 1.149 3 I CB 2.082 40.105 38.000 0.039 0.000 1.315 3 I HN 0.279 nan 8.210 nan 0.000 0.446 4 L N 7.127 128.231 121.223 -0.199 0.000 2.307 4 L HA 0.599 4.936 4.340 -0.006 0.000 0.284 4 L C -0.882 175.854 176.870 -0.224 0.000 1.023 4 L CA -0.652 53.918 54.840 -0.450 0.000 0.810 4 L CB 1.559 43.017 42.059 -1.002 0.000 1.231 4 L HN 0.561 nan 8.230 nan 0.000 0.423 5 I N 5.924 126.405 120.570 -0.148 0.000 2.382 5 I HA 0.323 4.490 4.170 -0.006 0.000 0.286 5 I C -0.649 175.424 176.117 -0.074 0.000 1.002 5 I CA -0.441 60.808 61.300 -0.085 0.000 1.135 5 I CB 1.762 39.735 38.000 -0.046 0.000 1.288 5 I HN 0.414 nan 8.210 nan 0.000 0.448 6 L N 5.979 127.167 121.223 -0.058 0.000 2.296 6 L HA 0.641 4.978 4.340 -0.006 0.000 0.286 6 L C 0.745 177.617 176.870 0.003 0.000 1.023 6 L CA -0.401 54.420 54.840 -0.031 0.000 0.812 6 L CB 1.521 43.565 42.059 -0.026 0.000 1.223 6 L HN 0.631 nan 8.230 nan 0.000 0.421 10 G N -2.175 106.618 108.800 -0.011 0.000 2.710 10 G HA2 0.204 4.161 3.960 -0.006 0.000 0.668 10 G HA3 0.204 4.161 3.960 -0.006 0.000 0.668 10 G C 0.870 175.810 174.900 0.067 0.000 1.320 10 G CA 0.653 45.781 45.100 0.046 0.000 0.860 10 G HN 1.535 nan 8.290 nan 0.000 0.538 11 T N 0.109 114.725 114.554 0.104 0.000 2.803 11 T HA -0.126 4.220 4.350 -0.006 0.000 0.269 11 T C 2.376 177.077 174.700 0.001 0.000 1.052 11 T CA 1.726 63.862 62.100 0.061 0.000 1.136 11 T CB -0.177 68.756 68.868 0.108 0.000 0.864 11 T HN 0.600 nan 8.240 nan 0.000 0.467 12 I N 0.455 121.054 120.570 0.048 0.000 2.756 12 I HA 0.004 4.170 4.170 -0.006 0.000 0.262 12 I C 1.745 177.864 176.117 0.003 0.000 1.225 12 I CA 0.575 61.890 61.300 0.025 0.000 1.472 12 I CB -0.098 37.934 38.000 0.052 0.000 1.094 12 I HN 0.156 nan 8.210 nan 0.000 0.454 13 A N -0.103 122.721 122.820 0.008 0.000 2.574 13 A HA 0.336 4.652 4.320 -0.006 0.000 0.283 13 A C 0.661 178.243 177.584 -0.003 0.000 1.270 13 A CA 0.190 52.228 52.037 0.002 0.000 0.945 13 A CB -0.287 18.717 19.000 0.006 0.000 1.127 13 A HN 0.414 nan 8.150 nan 0.000 0.522 14 S N -0.475 115.213 115.700 -0.020 0.000 2.689 14 S HA 0.811 5.277 4.470 -0.006 0.000 0.306 14 S C -0.468 174.103 174.600 -0.047 0.000 1.104 14 S CA -0.050 58.140 58.200 -0.016 0.000 0.973 14 S CB 1.647 64.850 63.200 0.006 0.000 1.121 14 S HN 1.219 nan 8.310 nan 0.000 0.523 15 V N -1.194 118.713 119.914 -0.012 0.000 2.760 15 V HA 0.644 4.761 4.120 -0.006 0.000 0.309 15 V C -0.602 175.525 176.094 0.055 0.000 1.077 15 V CA -1.092 61.203 62.300 -0.010 0.000 0.910 15 V CB 1.364 33.193 31.823 0.010 0.000 1.008 15 V HN 1.129 nan 8.190 nan 0.000 0.424 16 K N 3.073 123.519 120.400 0.077 0.000 2.336 16 K HA 0.578 4.895 4.320 -0.006 0.000 0.290 16 K C 0.458 177.137 176.600 0.131 0.000 1.067 16 K CA 0.514 56.934 56.287 0.222 0.000 0.962 16 K CB 0.214 32.884 32.500 0.284 0.000 1.008 16 K HN 1.153 nan 8.250 nan 0.000 0.467 17 G N 2.306 111.178 108.800 0.119 0.000 2.828 17 G HA2 0.056 4.012 3.960 -0.006 0.000 0.244 17 G HA3 0.056 4.012 3.960 -0.006 0.000 0.244 17 G C -0.151 174.785 174.900 0.060 0.000 1.365 17 G CA -0.456 44.688 45.100 0.073 0.000 1.041 17 G HN 0.649 nan 8.290 nan 0.000 0.560 18 E N -0.661 119.564 120.200 0.041 0.000 2.516 18 E HA 0.067 4.413 4.350 -0.006 0.000 0.199 18 E C 1.562 178.175 176.600 0.023 0.000 1.069 18 E CA 0.427 56.844 56.400 0.029 0.000 0.876 18 E CB 0.095 29.808 29.700 0.022 0.000 0.843 18 E HN 0.338 nan 8.360 nan 0.000 0.530 19 R N -1.138 119.379 120.500 0.029 0.000 2.616 19 R HA 0.335 4.672 4.340 -0.006 0.000 0.427 19 R C 0.209 176.517 176.300 0.013 0.000 1.030 19 R CA 0.332 56.442 56.100 0.017 0.000 1.133 19 R CB 1.071 31.381 30.300 0.017 0.000 1.444 19 R HN 0.147 nan 8.270 nan 0.000 0.578 20 G N 0.905 109.719 108.800 0.023 0.000 2.610 20 G HA2 -0.270 3.686 3.960 -0.006 0.000 0.304 20 G HA3 -0.270 3.686 3.960 -0.006 0.000 0.304 20 G C -0.914 174.061 174.900 0.125 0.000 1.309 20 G CA -0.932 44.162 45.100 -0.010 0.000 0.906 20 G HN 0.062 nan 8.290 nan 0.000 0.521 21 Y N 1.687 122.002 120.300 0.025 0.000 2.497 21 Y HA 0.496 5.042 4.550 -0.005 0.000 0.334 21 Y C 1.254 177.169 175.900 0.024 0.000 1.199 21 Y CA -0.118 58.000 58.100 0.030 0.000 1.425 21 Y CB 0.508 38.992 38.460 0.040 0.000 1.291 21 Y HN 0.832 nan 8.280 nan 0.000 0.562 22 E N -0.891 119.420 120.200 0.185 0.000 2.375 22 E HA 0.479 4.826 4.350 -0.006 0.000 0.280 22 E C -1.205 175.436 176.600 0.068 0.000 0.972 22 E CA -1.171 55.292 56.400 0.105 0.000 0.782 22 E CB 1.297 31.041 29.700 0.073 0.000 1.229 22 E HN 0.455 nan 8.360 nan 0.000 0.439 23 S N 0.768 116.497 115.700 0.048 0.000 2.571 23 S HA 0.253 4.720 4.470 -0.006 0.000 0.298 23 S C 0.666 175.279 174.600 0.022 0.000 1.280 23 S CA 0.369 58.585 58.200 0.027 0.000 1.052 23 S CB 1.035 64.244 63.200 0.016 0.000 0.799 23 S HN 1.157 nan 8.310 nan 0.000 0.501 24 A N 2.545 125.373 122.820 0.014 0.000 2.452 24 A HA 0.349 4.665 4.320 -0.006 0.000 0.147 24 A C -0.108 177.480 177.584 0.007 0.000 1.842 24 A CA -0.345 51.699 52.037 0.012 0.000 1.336 24 A CB 0.016 19.025 19.000 0.015 0.000 1.524 24 A HN 0.694 nan 8.150 nan 0.000 0.369 25 L N 1.686 122.912 121.223 0.004 0.000 2.362 25 L HA 0.636 4.973 4.340 -0.006 0.000 0.271 25 L C 0.578 177.449 176.870 0.002 0.000 1.002 25 L CA -0.667 54.175 54.840 0.002 0.000 0.818 25 L CB 2.092 44.151 42.059 -0.001 0.000 1.298 25 L HN 0.362 nan 8.230 nan 0.000 0.420 26 S N 0.944 116.645 115.700 0.002 0.000 2.669 26 S HA 0.311 4.777 4.470 -0.006 0.000 0.270 26 S C 1.097 175.698 174.600 0.001 0.000 1.225 26 S CA -0.794 57.407 58.200 0.002 0.000 0.991 26 S CB 1.661 64.863 63.200 0.003 0.000 0.987 26 S HN 0.321 nan 8.310 nan 0.000 0.552 27 V N 1.834 121.748 119.914 0.001 0.000 2.282 27 V HA -0.187 3.929 4.120 -0.006 0.000 0.249 27 V C 2.853 178.946 176.094 -0.002 0.000 1.057 27 V CA 2.541 64.840 62.300 -0.001 0.000 1.032 27 V CB -1.431 30.390 31.823 -0.004 0.000 0.645 27 V HN 0.973 nan 8.190 nan 0.000 0.447 28 S N -0.641 115.058 115.700 -0.000 0.000 2.374 28 S HA -0.218 4.248 4.470 -0.006 0.000 0.227 28 S C 2.035 176.635 174.600 0.000 0.000 1.037 28 S CA 1.405 59.605 58.200 0.001 0.000 1.024 28 S CB -0.274 62.929 63.200 0.004 0.000 0.861 28 S HN 0.490 nan 8.310 nan 0.000 0.456 29 K N 0.985 121.385 120.400 0.000 0.000 2.103 29 K HA 0.140 4.457 4.320 -0.006 0.000 0.204 29 K C 1.957 178.556 176.600 -0.002 0.000 1.052 29 K CA 0.712 56.999 56.287 -0.000 0.000 0.945 29 K CB -0.606 31.894 32.500 0.001 0.000 0.722 29 K HN 0.398 nan 8.250 nan 0.000 0.443 30 I N 1.135 121.703 120.570 -0.003 0.000 2.226 30 I HA -0.283 3.884 4.170 -0.006 0.000 0.245 30 I C 2.208 178.321 176.117 -0.007 0.000 1.100 30 I CA 1.081 62.378 61.300 -0.006 0.000 1.374 30 I CB -0.227 37.770 38.000 -0.004 0.000 1.057 30 I HN 0.025 nan 8.210 nan 0.000 0.413 31 L N 0.309 121.529 121.223 -0.005 0.000 2.056 31 L HA -0.213 4.124 4.340 -0.006 0.000 0.207 31 L C 2.594 179.462 176.870 -0.004 0.000 1.078 31 L CA 1.341 56.177 54.840 -0.006 0.000 0.749 31 L CB -0.600 41.456 42.059 -0.004 0.000 0.901 31 L HN 0.193 nan 8.230 nan 0.000 0.433 32 K N 0.855 121.253 120.400 -0.003 0.000 2.026 32 K HA -0.166 4.151 4.320 -0.006 0.000 0.208 32 K C 2.138 178.736 176.600 -0.003 0.000 1.048 32 K CA 1.351 57.636 56.287 -0.002 0.000 0.929 32 K CB -0.120 32.379 32.500 -0.000 0.000 0.713 32 K HN 0.189 nan 8.250 nan 0.000 0.439 33 L N 0.371 121.592 121.223 -0.004 0.000 2.265 33 L HA -0.109 4.227 4.340 -0.006 0.000 0.215 33 L C 2.309 179.174 176.870 -0.008 0.000 1.117 33 L CA 0.931 55.767 54.840 -0.006 0.000 0.782 33 L CB -0.313 41.742 42.059 -0.007 0.000 0.914 33 L HN 0.305 nan 8.230 nan 0.000 0.441 34 A N -0.508 122.307 122.820 -0.009 0.000 2.208 34 A HA 0.244 4.561 4.320 -0.006 0.000 0.209 34 A C 1.755 179.334 177.584 -0.007 0.000 1.161 34 A CA 0.685 52.716 52.037 -0.010 0.000 0.782 34 A CB -0.393 18.600 19.000 -0.012 0.000 0.816 34 A HN 0.474 nan 8.150 nan 0.000 0.477 35 G N -0.781 108.015 108.800 -0.006 0.000 2.198 35 G HA2 -0.236 3.721 3.960 -0.006 0.000 0.260 35 G HA3 -0.236 3.721 3.960 -0.006 0.000 0.260 35 G C -0.009 174.889 174.900 -0.004 0.000 1.025 35 G CA 0.319 45.417 45.100 -0.005 0.000 0.769 35 G HN 0.390 nan 8.290 nan 0.000 0.507 36 I N 1.171 121.738 120.570 -0.004 0.000 2.505 36 I HA 0.239 4.405 4.170 -0.006 0.000 0.287 36 I C 1.953 178.069 176.117 -0.002 0.000 1.104 36 I CA 1.240 62.538 61.300 -0.003 0.000 1.387 36 I CB 0.982 38.979 38.000 -0.006 0.000 1.404 36 I HN 0.217 nan 8.210 nan 0.000 0.528 37 S N 3.342 119.041 115.700 -0.001 0.000 2.692 37 S HA -0.313 4.154 4.470 -0.006 0.000 0.347 37 S C 0.906 175.505 174.600 -0.000 0.000 1.359 37 S CA 2.331 60.531 58.200 -0.001 0.000 1.123 37 S CB -0.198 63.001 63.200 -0.001 0.000 1.261 37 S HN 0.963 nan 8.310 nan 0.000 0.445 38 S N -1.656 114.045 115.700 0.001 0.000 2.761 38 S HA 0.629 5.096 4.470 -0.006 0.000 0.290 38 S C -1.249 173.354 174.600 0.006 0.000 1.222 38 S CA -0.239 57.962 58.200 0.003 0.000 0.954 38 S CB 1.070 64.271 63.200 0.003 0.000 1.281 38 S HN 0.199 nan 8.310 nan 0.000 0.527 39 E N -0.433 119.772 120.200 0.009 0.000 2.794 39 E HA 0.501 4.848 4.350 -0.006 0.000 0.203 39 E C -0.191 176.421 176.600 0.020 0.000 0.953 39 E CA 0.153 56.562 56.400 0.014 0.000 1.284 39 E CB 0.833 30.541 29.700 0.013 0.000 1.077 39 E HN 0.840 nan 8.360 nan 0.000 0.508 40 A N 2.295 125.124 122.820 0.015 0.000 3.000 40 A HA 0.595 4.912 4.320 -0.006 0.000 0.315 40 A C 0.606 178.199 177.584 0.016 0.000 1.434 40 A CA 0.192 52.238 52.037 0.015 0.000 1.108 40 A CB -0.656 18.348 19.000 0.008 0.000 1.171 40 A HN 0.336 nan 8.150 nan 0.000 0.524 41 K N -0.010 120.406 120.400 0.028 0.000 0.969 41 K HA 0.005 4.321 4.320 -0.006 0.000 0.064 41 K C -0.493 176.145 176.600 0.063 0.000 2.452 41 K CA -0.264 56.042 56.287 0.032 0.000 0.984 41 K CB -0.636 31.875 32.500 0.019 0.000 2.737 41 K HN 0.326 nan 8.250 nan 0.000 0.317 42 I N 3.041 123.642 120.570 0.051 0.000 2.304 42 I HA 0.204 4.370 4.170 -0.006 0.000 0.291 42 I C -0.580 175.572 176.117 0.058 0.000 1.018 42 I CA -0.370 60.961 61.300 0.051 0.000 1.260 42 I CB 1.455 39.469 38.000 0.023 0.000 1.390 42 I HN 0.250 nan 8.210 nan 0.000 0.475 43 E N 6.447 126.693 120.200 0.076 0.000 2.133 43 E HA 0.603 4.949 4.350 -0.006 0.000 0.274 43 E C -0.960 175.635 176.600 -0.008 0.000 0.930 43 E CA -0.692 55.747 56.400 0.064 0.000 0.770 43 E CB 1.345 31.141 29.700 0.160 0.000 1.104 43 E HN 0.695 nan 8.360 nan 0.000 0.403 44 A N 5.291 128.110 122.820 -0.001 0.000 2.290 44 A HA 0.578 4.894 4.320 -0.006 0.000 0.310 44 A C -0.438 177.137 177.584 -0.015 0.000 1.202 44 A CA -0.602 51.426 52.037 -0.015 0.000 0.837 44 A CB 0.735 19.732 19.000 -0.004 0.000 1.139 44 A HN 0.735 nan 8.150 nan 0.000 0.509 45 R N 2.404 122.888 120.500 -0.026 0.000 2.533 45 R HA 0.287 4.624 4.340 -0.006 0.000 0.288 45 R C -1.813 174.480 176.300 -0.011 0.000 1.039 45 R CA -0.544 55.546 56.100 -0.017 0.000 0.909 45 R CB 1.342 31.624 30.300 -0.030 0.000 1.195 45 R HN 0.785 nan 8.270 nan 0.000 0.438 46 D N 5.514 125.914 120.400 -0.001 0.000 2.277 46 D HA 0.234 4.871 4.640 -0.006 0.000 0.249 46 D C 0.310 176.614 176.300 0.006 0.000 1.134 46 D CA -0.077 53.925 54.000 0.002 0.000 0.863 46 D CB 1.727 42.529 40.800 0.003 0.000 1.143 46 D HN 0.345 nan 8.370 nan 0.000 0.458 50 V N -0.079 119.808 119.914 -0.045 0.000 2.547 50 V HA 0.665 4.781 4.120 -0.006 0.000 0.299 50 V C 0.388 176.462 176.094 -0.035 0.000 1.040 50 V CA -0.605 61.670 62.300 -0.043 0.000 0.913 50 V CB 1.426 33.212 31.823 -0.062 0.000 0.992 50 V HN 0.286 nan 8.190 nan 0.000 0.449 51 D N 2.928 123.321 120.400 -0.012 0.000 2.419 51 D HA 0.058 4.695 4.640 -0.006 0.000 0.236 51 D C 0.499 176.806 176.300 0.011 0.000 1.165 51 D CA 0.487 54.495 54.000 0.013 0.000 0.882 51 D CB 0.939 41.753 40.800 0.023 0.000 1.201 51 D HN 0.783 nan 8.370 nan 0.000 0.443 52 S N 0.250 115.978 115.700 0.047 0.000 2.563 52 S HA 0.058 4.525 4.470 -0.006 0.000 0.294 52 S C 1.286 175.916 174.600 0.051 0.000 1.279 52 S CA 0.827 59.068 58.200 0.068 0.000 1.069 52 S CB 0.415 63.686 63.200 0.119 0.000 0.828 52 S HN 0.694 nan 8.310 nan 0.000 0.497 53 T N -0.039 114.545 114.554 0.050 0.000 5.983 53 T HA -0.161 4.185 4.350 -0.006 0.000 0.274 53 T C 0.411 175.106 174.700 -0.007 0.000 2.195 53 T CA 0.654 62.773 62.100 0.031 0.000 3.709 53 T CB -1.477 67.406 68.868 0.025 0.000 0.873 53 T HN 0.402 nan 8.240 nan 0.000 1.045 54 L N 1.046 122.257 121.223 -0.021 0.000 2.628 54 L HA 0.525 4.861 4.340 -0.006 0.000 0.229 54 L C 0.945 177.763 176.870 -0.088 0.000 1.137 54 L CA -0.358 54.453 54.840 -0.049 0.000 0.909 54 L CB 0.058 42.093 42.059 -0.039 0.000 1.137 54 L HN 0.554 nan 8.230 nan 0.000 0.470 55 I N 1.210 121.723 120.570 -0.095 0.000 2.618 55 I HA -0.008 4.158 4.170 -0.006 0.000 0.284 55 I C 0.724 176.682 176.117 -0.265 0.000 1.146 55 I CA 0.448 61.657 61.300 -0.151 0.000 1.425 55 I CB 0.327 38.296 38.000 -0.053 0.000 1.383 55 I HN 0.422 nan 8.210 nan 0.000 0.562 56 Q N 7.347 126.925 119.800 -0.370 0.000 2.416 56 Q HA 0.494 4.831 4.340 -0.006 0.000 0.279 56 Q C -2.534 172.979 176.000 -0.812 0.000 1.101 56 Q CA -1.785 53.746 55.803 -0.454 0.000 0.830 56 Q CB 1.625 30.209 28.738 -0.256 0.000 1.402 56 Q HN 0.179 nan 8.270 nan 0.000 0.445 57 P HA -0.247 nan 4.420 nan 0.000 0.217 57 P C 1.347 178.365 177.300 -0.471 0.000 1.148 57 P CA 2.203 64.664 63.100 -1.064 0.000 0.828 57 P CB 0.123 31.575 31.700 -0.412 0.000 0.783 58 S N -1.526 114.064 115.700 -0.183 0.000 2.447 58 S HA -0.141 4.325 4.470 -0.006 0.000 0.233 58 S C 1.603 176.188 174.600 -0.026 0.000 1.006 58 S CA 1.095 59.304 58.200 0.015 0.000 0.957 58 S CB -1.080 62.142 63.200 0.037 0.000 0.773 58 S HN 0.080 nan 8.310 nan 0.000 0.507 59 D N 0.962 121.260 120.400 -0.171 0.000 2.178 59 D HA -0.060 4.576 4.640 -0.006 0.000 0.201 59 D C 1.346 177.697 176.300 0.084 0.000 0.980 59 D CA 0.811 54.763 54.000 -0.080 0.000 0.842 59 D CB -0.298 40.410 40.800 -0.154 0.000 0.948 59 D HN 0.561 nan 8.370 nan 0.000 0.472 60 W N 1.772 123.083 121.300 0.018 0.000 2.402 60 W HA -0.006 4.650 4.660 -0.006 0.000 0.286 60 W C 2.076 178.623 176.519 0.047 0.000 1.221 60 W CA 0.231 57.583 57.345 0.011 0.000 1.257 60 W CB -0.822 28.596 29.460 -0.069 0.000 1.120 60 W HN 0.186 nan 8.180 nan 0.000 0.551 61 E N 0.264 120.646 120.200 0.303 0.000 2.028 61 E HA -0.227 4.120 4.350 -0.006 0.000 0.191 61 E C 2.162 178.877 176.600 0.192 0.000 0.988 61 E CA 1.444 58.005 56.400 0.267 0.000 0.799 61 E CB -0.298 29.564 29.700 0.271 0.000 0.755 61 E HN -0.049 nan 8.360 nan 0.000 0.447 62 R N 1.446 122.037 120.500 0.152 0.000 2.096 62 R HA -0.188 4.148 4.340 -0.006 0.000 0.240 62 R C 2.174 178.547 176.300 0.122 0.000 1.139 62 R CA 1.300 57.469 56.100 0.115 0.000 0.952 62 R CB -0.882 29.467 30.300 0.082 0.000 0.854 62 R HN 0.192 nan 8.270 nan 0.000 0.436 63 L N 0.212 121.525 121.223 0.149 0.000 2.046 63 L HA 0.074 4.410 4.340 -0.006 0.000 0.208 63 L C 2.182 179.126 176.870 0.124 0.000 1.077 63 L CA 2.233 57.156 54.840 0.138 0.000 0.747 63 L CB -1.027 41.141 42.059 0.183 0.000 0.896 63 L HN 0.331 nan 8.230 nan 0.000 0.432 64 A N -0.772 122.138 122.820 0.149 0.000 1.930 64 A HA -0.137 4.180 4.320 -0.006 0.000 0.217 64 A C 2.152 179.819 177.584 0.138 0.000 1.175 64 A CA 1.373 53.491 52.037 0.136 0.000 0.627 64 A CB -0.416 18.677 19.000 0.156 0.000 0.815 64 A HN 0.397 nan 8.150 nan 0.000 0.443 65 K N 0.108 120.591 120.400 0.138 0.000 2.148 65 K HA -0.090 4.226 4.320 -0.006 0.000 0.204 65 K C 1.667 178.336 176.600 0.114 0.000 1.050 65 K CA 0.993 57.358 56.287 0.129 0.000 0.942 65 K CB -0.313 32.258 32.500 0.117 0.000 0.724 65 K HN 0.447 nan 8.250 nan 0.000 0.446 66 E N 1.065 121.322 120.200 0.095 0.000 2.028 66 E HA -0.072 4.274 4.350 -0.006 0.000 0.191 66 E C 2.263 178.902 176.600 0.065 0.000 0.988 66 E CA 0.763 57.206 56.400 0.072 0.000 0.799 66 E CB -0.267 29.462 29.700 0.048 0.000 0.755 66 E HN 0.270 nan 8.360 nan 0.000 0.447 67 I N 1.245 121.853 120.570 0.062 0.000 2.127 67 I HA -0.287 3.879 4.170 -0.006 0.000 0.241 67 I C 2.681 178.843 176.117 0.075 0.000 1.075 67 I CA 1.448 62.771 61.300 0.038 0.000 1.334 67 I CB -0.330 37.694 38.000 0.039 0.000 1.040 67 I HN 0.172 nan 8.210 nan 0.000 0.405 68 E N 1.987 122.287 120.200 0.167 0.000 2.147 68 E HA -0.326 4.021 4.350 -0.006 0.000 0.199 68 E C 2.082 178.811 176.600 0.215 0.000 1.005 68 E CA 1.957 58.525 56.400 0.280 0.000 0.810 68 E CB -0.124 29.741 29.700 0.276 0.000 0.736 68 E HN 0.562 nan 8.360 nan 0.000 0.460 69 K N -0.463 120.035 120.400 0.163 0.000 2.432 69 K HA -0.045 4.271 4.320 -0.006 0.000 0.196 69 K C 1.073 177.763 176.600 0.149 0.000 1.038 69 K CA 0.949 57.336 56.287 0.167 0.000 0.986 69 K CB 0.354 32.939 32.500 0.141 0.000 0.782 69 K HN 0.049 nan 8.250 nan 0.000 0.485 70 E N 0.983 121.240 120.200 0.096 0.000 2.526 70 E HA -0.019 4.328 4.350 -0.006 0.000 0.208 70 E C 1.873 178.505 176.600 0.053 0.000 0.997 70 E CA 0.563 57.047 56.400 0.140 0.000 0.961 70 E CB 0.979 30.755 29.700 0.126 0.000 1.030 70 E HN 0.284 nan 8.360 nan 0.000 0.483 71 V N -1.956 117.838 119.914 -0.201 0.000 2.688 71 V HA -0.152 3.964 4.120 -0.006 0.000 0.256 71 V C 1.392 177.147 176.094 -0.564 0.000 1.084 71 V CA 1.233 63.214 62.300 -0.531 0.000 1.103 71 V CB -1.017 30.133 31.823 -1.122 0.000 0.688 71 V HN 0.231 nan 8.190 nan 0.000 0.480 72 W N -0.071 121.192 121.300 -0.062 0.000 3.239 72 W HA 0.403 5.058 4.660 -0.007 0.000 0.348 72 W C 1.863 178.349 176.519 -0.054 0.000 1.183 72 W CA -0.112 57.192 57.345 -0.069 0.000 1.819 72 W CB 0.363 29.788 29.460 -0.058 0.000 1.091 72 W HN 0.189 nan 8.180 nan 0.000 0.629 73 E N -1.028 119.238 120.200 0.110 0.000 2.539 73 E HA 0.136 4.482 4.350 -0.006 0.000 0.215 73 E C -0.569 175.825 176.600 -0.344 0.000 0.965 73 E CA 0.288 56.640 56.400 -0.080 0.000 1.019 73 E CB 0.343 29.991 29.700 -0.087 0.000 1.059 73 E HN 0.225 nan 8.360 nan 0.000 0.496 74 Y N -0.014 120.263 120.300 -0.038 0.000 2.576 74 Y HA 0.267 4.814 4.550 -0.005 0.000 0.346 74 Y C 0.971 176.823 175.900 -0.079 0.000 1.018 74 Y CA -0.960 57.110 58.100 -0.051 0.000 1.050 74 Y CB 1.514 39.941 38.460 -0.055 0.000 1.280 74 Y HN -0.253 nan 8.280 nan 0.000 0.474 75 D N 0.603 121.052 120.400 0.082 0.000 2.354 75 D HA 0.227 4.864 4.640 -0.006 0.000 0.209 75 D C 0.404 176.691 176.300 -0.021 0.000 1.015 75 D CA 0.638 54.636 54.000 -0.002 0.000 0.867 75 D CB 0.896 41.686 40.800 -0.018 0.000 0.933 75 D HN 0.683 nan 8.370 nan 0.000 0.520 76 G N 0.246 109.058 108.800 0.020 0.000 2.632 76 G HA2 0.543 4.500 3.960 -0.006 0.000 0.292 76 G HA3 0.543 4.500 3.960 -0.006 0.000 0.292 76 G C -1.667 173.216 174.900 -0.028 0.000 1.465 76 G CA -0.660 44.427 45.100 -0.021 0.000 0.824 76 G HN -0.002 nan 8.290 nan 0.000 0.509 77 I N 0.650 121.191 120.570 -0.049 0.000 2.533 77 I HA 0.479 4.646 4.170 -0.006 0.000 0.290 77 I C -0.583 175.509 176.117 -0.042 0.000 1.056 77 I CA -1.113 60.137 61.300 -0.084 0.000 1.057 77 I CB 2.470 40.404 38.000 -0.110 0.000 1.240 77 I HN 0.228 nan 8.210 nan 0.000 0.423 78 V N 7.039 126.923 119.914 -0.050 0.000 2.555 78 V HA 0.510 4.626 4.120 -0.006 0.000 0.302 78 V C -0.228 175.851 176.094 -0.026 0.000 1.038 78 V CA -0.497 61.788 62.300 -0.025 0.000 0.887 78 V CB 2.214 34.025 31.823 -0.020 0.000 0.991 78 V HN 0.449 nan 8.190 nan 0.000 0.434 79 I N 3.871 124.437 120.570 -0.006 0.000 2.389 79 I HA 0.383 4.549 4.170 -0.006 0.000 0.288 79 I C 0.305 176.456 176.117 0.057 0.000 0.999 79 I CA -0.324 60.991 61.300 0.025 0.000 1.129 79 I CB 2.229 40.252 38.000 0.038 0.000 1.288 79 I HN 0.702 nan 8.210 nan 0.000 0.444 80 T N 2.373 116.968 114.554 0.067 0.000 2.806 80 T HA 0.445 4.791 4.350 -0.006 0.000 0.290 80 T C -0.459 174.337 174.700 0.161 0.000 0.966 80 T CA -0.486 61.667 62.100 0.089 0.000 1.060 80 T CB 1.157 70.054 68.868 0.048 0.000 0.927 80 T HN 0.528 nan 8.240 nan 0.000 0.485 81 H N 0.719 119.825 119.070 0.059 0.000 3.017 81 H HA 0.484 5.037 4.556 -0.006 0.000 0.346 81 H C 0.131 175.528 175.328 0.114 0.000 1.286 81 H CA -0.470 55.626 56.048 0.080 0.000 1.120 81 H CB 1.884 31.690 29.762 0.073 0.000 1.860 81 H HN 0.997 nan 8.280 nan 0.000 0.542 82 G N 0.302 109.203 108.800 0.170 0.000 2.483 82 G HA2 0.173 4.130 3.960 -0.006 0.000 0.248 82 G HA3 0.173 4.130 3.960 -0.006 0.000 0.248 82 G C 1.143 176.287 174.900 0.406 0.000 1.248 82 G CA 0.324 45.565 45.100 0.234 0.000 0.838 82 G HN 0.665 nan 8.290 nan 0.000 0.566 83 T N -1.104 113.649 114.554 0.331 0.000 2.857 83 T HA -0.110 4.237 4.350 -0.006 0.000 0.266 83 T C 1.520 176.416 174.700 0.327 0.000 1.048 83 T CA 1.568 63.890 62.100 0.370 0.000 1.139 83 T CB -0.174 68.870 68.868 0.292 0.000 0.874 83 T HN 0.473 nan 8.240 nan 0.000 0.455 84 D N 2.296 122.838 120.400 0.236 0.000 2.149 84 D HA -0.083 4.553 4.640 -0.006 0.000 0.194 84 D C 1.492 177.968 176.300 0.294 0.000 1.001 84 D CA 1.879 55.998 54.000 0.198 0.000 0.849 84 D CB -0.243 40.647 40.800 0.149 0.000 0.939 84 D HN 0.682 nan 8.370 nan 0.000 0.449 88 Y N 1.573 121.862 120.300 -0.017 0.000 2.181 88 Y HA -0.129 4.417 4.550 -0.006 0.000 0.288 88 Y C 2.949 178.642 175.900 -0.346 0.000 1.146 88 Y CA 2.288 60.350 58.100 -0.063 0.000 1.164 88 Y CB -0.167 38.429 38.460 0.226 0.000 0.982 88 Y HN 0.328 nan 8.280 nan 0.000 0.515 89 S N -0.220 115.458 115.700 -0.038 0.000 2.368 89 S HA -0.215 4.251 4.470 -0.006 0.000 0.225 89 S C 2.334 176.701 174.600 -0.388 0.000 1.030 89 S CA 1.007 59.027 58.200 -0.299 0.000 0.999 89 S CB -0.666 62.496 63.200 -0.064 0.000 0.844 89 S HN 0.518 nan 8.310 nan 0.000 0.459 90 A N 1.366 123.991 122.820 -0.324 0.000 1.877 90 A HA 0.016 4.333 4.320 -0.006 0.000 0.216 90 A C 1.679 179.031 177.584 -0.386 0.000 1.186 90 A CA 0.958 52.801 52.037 -0.324 0.000 0.620 90 A CB -0.717 18.102 19.000 -0.301 0.000 0.822 90 A HN 0.419 nan 8.150 nan 0.000 0.443 94 S N -0.047 115.388 115.700 -0.441 0.000 2.383 94 S HA 0.058 4.525 4.470 -0.006 0.000 0.227 94 S C 0.763 175.002 174.600 -0.602 0.000 1.026 94 S CA 0.896 58.789 58.200 -0.511 0.000 0.981 94 S CB -0.219 62.558 63.200 -0.706 0.000 0.818 94 S HN 0.186 nan 8.310 nan 0.000 0.472 98 R N 1.734 122.288 120.500 0.091 0.000 2.490 98 R HA 0.573 4.910 4.340 -0.006 0.000 0.280 98 R C 0.484 176.961 176.300 0.295 0.000 1.077 98 R CA -0.313 55.927 56.100 0.234 0.000 1.065 98 R CB 0.333 30.850 30.300 0.362 0.000 1.003 98 R HN 0.436 nan 8.270 nan 0.000 0.470 99 N N 0.226 119.126 118.700 0.334 0.000 2.756 99 N HA -0.113 4.623 4.740 -0.006 0.000 0.248 99 N C -2.511 173.066 175.510 0.112 0.000 1.062 99 N CA 0.449 53.633 53.050 0.223 0.000 0.696 99 N CB -1.368 37.231 38.487 0.186 0.000 0.946 99 N HN 0.496 nan 8.380 nan 0.000 0.548 100 P HA 0.042 nan 4.420 nan 0.000 0.267 100 P C -1.589 175.455 177.300 -0.426 0.000 1.200 100 P CA -0.696 62.273 63.100 -0.218 0.000 0.772 100 P CB 0.589 32.167 31.700 -0.204 0.000 0.855 101 P HA 0.082 nan 4.420 nan 0.000 0.240 101 P C 0.521 177.607 177.300 -0.357 0.000 1.190 101 P CA 0.853 63.666 63.100 -0.478 0.000 0.781 101 P CB 0.275 31.527 31.700 -0.746 0.000 0.931 102 I N -4.173 116.173 120.570 -0.374 0.000 3.145 102 I HA 0.654 4.820 4.170 -0.006 0.000 0.313 102 I C -3.045 172.973 176.117 -0.166 0.000 1.122 102 I CA -3.513 57.642 61.300 -0.242 0.000 0.987 102 I CB 2.131 39.994 38.000 -0.229 0.000 1.236 102 I HN -0.415 nan 8.210 nan 0.000 0.453 103 P HA 0.385 nan 4.420 nan 0.000 0.282 103 P C -0.940 176.402 177.300 0.071 0.000 1.262 103 P CA 0.189 63.331 63.100 0.071 0.000 0.773 103 P CB 1.078 32.787 31.700 0.014 0.000 0.879 104 I N 3.752 124.392 120.570 0.115 0.000 2.382 104 I HA 0.307 4.473 4.170 -0.006 0.000 0.286 104 I C -0.244 175.938 176.117 0.108 0.000 1.002 104 I CA -0.965 60.361 61.300 0.042 0.000 1.135 104 I CB 2.032 40.010 38.000 -0.037 0.000 1.288 104 I HN 0.013 nan 8.210 nan 0.000 0.448 105 V N 7.163 127.122 119.914 0.076 0.000 2.487 105 V HA 0.449 4.566 4.120 -0.006 0.000 0.298 105 V C -0.300 175.781 176.094 -0.022 0.000 1.028 105 V CA -0.666 61.664 62.300 0.050 0.000 0.860 105 V CB 1.921 33.778 31.823 0.056 0.000 0.991 105 V HN 0.397 nan 8.190 nan 0.000 0.427 106 L N 3.766 124.946 121.223 -0.072 0.000 2.309 106 L HA 0.818 5.154 4.340 -0.006 0.000 0.282 106 L C 0.303 177.125 176.870 -0.080 0.000 1.036 106 L CA 0.607 55.394 54.840 -0.089 0.000 0.806 106 L CB 1.836 43.789 42.059 -0.176 0.000 1.220 106 L HN 0.819 nan 8.230 nan 0.000 0.429 107 T N 0.712 115.258 114.554 -0.013 0.000 2.816 107 T HA 0.890 5.236 4.350 -0.006 0.000 0.299 107 T C -0.458 174.318 174.700 0.127 0.000 1.230 107 T CA 0.086 62.208 62.100 0.037 0.000 1.007 107 T CB 1.757 70.602 68.868 -0.038 0.000 1.289 107 T HN 0.796 nan 8.240 nan 0.000 0.508 108 G N 0.861 109.794 108.800 0.223 0.000 2.604 108 G HA2 0.687 4.643 3.960 -0.006 0.000 0.242 108 G HA3 0.687 4.643 3.960 -0.006 0.000 0.242 108 G C -0.959 174.081 174.900 0.234 0.000 1.208 108 G CA 0.268 45.524 45.100 0.261 0.000 0.912 108 G HN 1.541 nan 8.290 nan 0.000 0.502 112 P HA 0.173 nan 4.420 nan 0.000 0.269 112 P C 1.277 178.523 177.300 -0.091 0.000 1.217 112 P CA 0.025 62.998 63.100 -0.212 0.000 0.783 112 P CB 0.914 32.419 31.700 -0.325 0.000 0.898 113 I N 1.689 122.224 120.570 -0.059 0.000 2.567 113 I HA -0.200 3.966 4.170 -0.006 0.000 0.257 113 I C 1.562 177.665 176.117 -0.024 0.000 1.184 113 I CA 1.704 62.985 61.300 -0.033 0.000 1.451 113 I CB -0.218 37.767 38.000 -0.025 0.000 1.089 113 I HN 0.357 nan 8.210 nan 0.000 0.441 114 T N -2.491 112.045 114.554 -0.031 0.000 3.129 114 T HA 0.110 4.456 4.350 -0.006 0.000 0.251 114 T C 0.637 175.336 174.700 -0.002 0.000 1.117 114 T CA -0.154 61.938 62.100 -0.014 0.000 1.034 114 T CB -0.231 68.631 68.868 -0.011 0.000 0.968 114 T HN 0.137 nan 8.240 nan 0.000 0.526 115 E N 1.964 122.162 120.200 -0.004 0.000 2.248 115 E HA 0.428 4.775 4.350 -0.006 0.000 0.272 115 E C -0.083 176.541 176.600 0.041 0.000 1.008 115 E CA -0.869 55.547 56.400 0.027 0.000 0.856 115 E CB 1.141 30.863 29.700 0.035 0.000 1.120 115 E HN 0.387 nan 8.360 nan 0.000 0.397 116 K N 2.379 122.811 120.400 0.053 0.000 2.355 116 K HA 0.008 4.325 4.320 -0.006 0.000 0.270 116 K C -0.422 176.226 176.600 0.080 0.000 1.003 116 K CA 0.041 56.359 56.287 0.052 0.000 0.957 116 K CB 0.226 32.756 32.500 0.050 0.000 0.939 116 K HN 0.533 nan 8.250 nan 0.000 0.482 117 N N 0.545 119.280 118.700 0.058 0.000 2.741 117 N HA -0.204 4.533 4.740 -0.006 0.000 0.250 117 N C -0.777 174.768 175.510 0.059 0.000 1.115 117 N CA 1.191 54.283 53.050 0.069 0.000 0.724 117 N CB -1.761 36.821 38.487 0.159 0.000 1.090 117 N HN 0.602 nan 8.380 nan 0.000 0.558 118 S N 0.947 116.663 115.700 0.026 0.000 2.560 118 S HA 0.051 4.518 4.470 -0.006 0.000 0.284 118 S C 1.227 175.742 174.600 -0.141 0.000 1.327 118 S CA 0.069 58.271 58.200 0.003 0.000 1.055 118 S CB 0.619 63.819 63.200 -0.000 0.000 0.868 118 S HN 0.290 nan 8.310 nan 0.000 0.506 119 D N 3.822 124.092 120.400 -0.217 0.000 2.340 119 D HA 0.087 4.723 4.640 -0.006 0.000 0.220 119 D C 1.717 177.929 176.300 -0.148 0.000 1.039 119 D CA 0.686 54.496 54.000 -0.316 0.000 0.866 119 D CB -0.531 39.954 40.800 -0.526 0.000 0.913 119 D HN 0.489 nan 8.370 nan 0.000 0.523 120 A N 2.402 125.170 122.820 -0.088 0.000 1.883 120 A HA -0.109 4.208 4.320 -0.006 0.000 0.217 120 A C 0.097 177.643 177.584 -0.063 0.000 1.186 120 A CA 1.500 53.493 52.037 -0.073 0.000 0.624 120 A CB -1.487 17.491 19.000 -0.036 0.000 0.822 120 A HN 0.268 nan 8.150 nan 0.000 0.444 121 P HA -0.147 nan 4.420 nan 0.000 0.217 121 P C 1.644 178.963 177.300 0.033 0.000 1.150 121 P CA 1.037 64.132 63.100 -0.007 0.000 0.832 121 P CB -0.257 31.442 31.700 -0.003 0.000 0.787 122 F N 1.296 121.155 119.950 -0.151 0.000 2.113 122 F HA -0.160 4.363 4.527 -0.006 0.000 0.297 122 F C 1.903 177.603 175.800 -0.167 0.000 1.103 122 F CA 1.101 59.007 58.000 -0.157 0.000 1.248 122 F CB -0.420 38.460 39.000 -0.201 0.000 0.999 122 F HN -0.192 nan 8.300 nan 0.000 0.475 123 N N 0.867 119.331 118.700 -0.394 0.000 2.166 123 N HA -0.162 4.575 4.740 -0.006 0.000 0.186 123 N C 1.752 177.081 175.510 -0.302 0.000 1.019 123 N CA 1.025 53.760 53.050 -0.524 0.000 0.856 123 N CB -0.543 37.622 38.487 -0.537 0.000 0.993 123 N HN 0.255 nan 8.380 nan 0.000 0.426 124 L N 1.483 122.600 121.223 -0.177 0.000 2.027 124 L HA -0.021 4.316 4.340 -0.006 0.000 0.206 124 L C 2.188 179.006 176.870 -0.087 0.000 1.074 124 L CA 1.410 56.189 54.840 -0.102 0.000 0.745 124 L CB -0.766 41.257 42.059 -0.059 0.000 0.898 124 L HN 0.119 nan 8.230 nan 0.000 0.433 125 R N -1.520 118.936 120.500 -0.073 0.000 2.081 125 R HA -0.126 4.211 4.340 -0.006 0.000 0.235 125 R C 2.060 178.319 176.300 -0.067 0.000 1.131 125 R CA 1.729 57.807 56.100 -0.036 0.000 0.960 125 R CB -0.592 29.724 30.300 0.026 0.000 0.856 125 R HN 0.349 nan 8.270 nan 0.000 0.436 126 T N 0.940 115.394 114.554 -0.166 0.000 2.746 126 T HA -0.156 4.190 4.350 -0.006 0.000 0.267 126 T C 1.936 176.578 174.700 -0.096 0.000 1.039 126 T CA 1.474 63.466 62.100 -0.180 0.000 1.142 126 T CB -0.232 68.396 68.868 -0.399 0.000 0.866 126 T HN 0.385 nan 8.240 nan 0.000 0.444 127 A N 1.165 123.920 122.820 -0.109 0.000 1.902 127 A HA 0.004 4.321 4.320 -0.006 0.000 0.217 127 A C 2.291 179.889 177.584 0.023 0.000 1.181 127 A CA 1.249 53.262 52.037 -0.040 0.000 0.623 127 A CB -0.847 18.119 19.000 -0.057 0.000 0.818 127 A HN 0.480 nan 8.150 nan 0.000 0.443 128 L N -1.000 120.219 121.223 -0.007 0.000 2.093 128 L HA -0.173 4.163 4.340 -0.006 0.000 0.208 128 L C 2.605 179.475 176.870 0.000 0.000 1.085 128 L CA 1.678 56.517 54.840 -0.002 0.000 0.755 128 L CB -0.413 41.639 42.059 -0.012 0.000 0.904 128 L HN 0.538 nan 8.230 nan 0.000 0.435 129 E N -0.125 120.078 120.200 0.006 0.000 2.106 129 E HA -0.245 4.101 4.350 -0.006 0.000 0.192 129 E C 2.098 178.703 176.600 0.009 0.000 0.984 129 E CA 1.010 57.412 56.400 0.002 0.000 0.806 129 E CB -0.015 29.692 29.700 0.010 0.000 0.750 129 E HN 0.398 nan 8.360 nan 0.000 0.458 130 F N 0.463 120.347 119.950 -0.111 0.000 2.146 130 F HA -0.145 4.379 4.527 -0.005 0.000 0.298 130 F C 1.937 177.653 175.800 -0.140 0.000 1.096 130 F CA 0.898 58.810 58.000 -0.146 0.000 1.275 130 F CB -0.144 38.741 39.000 -0.191 0.000 1.008 130 F HN -0.154 nan 8.300 nan 0.000 0.480 131 V N 0.651 120.540 119.914 -0.041 0.000 2.688 131 V HA -0.307 3.809 4.120 -0.006 0.000 0.256 131 V C 1.999 177.981 176.094 -0.186 0.000 1.084 131 V CA 2.086 64.315 62.300 -0.119 0.000 1.103 131 V CB -0.750 31.064 31.823 -0.014 0.000 0.688 131 V HN 0.319 nan 8.190 nan 0.000 0.480 132 K N -0.462 119.839 120.400 -0.164 0.000 2.400 132 K HA 0.179 4.496 4.320 -0.006 0.000 0.194 132 K C 1.620 178.100 176.600 -0.200 0.000 1.033 132 K CA 0.312 56.513 56.287 -0.143 0.000 1.021 132 K CB 0.044 32.490 32.500 -0.090 0.000 0.808 132 K HN 0.376 nan 8.250 nan 0.000 0.505 133 L N 0.408 121.439 121.223 -0.319 0.000 2.610 133 L HA 0.047 4.384 4.340 -0.006 0.000 0.232 133 L C 0.950 177.614 176.870 -0.344 0.000 1.149 133 L CA 0.237 54.873 54.840 -0.341 0.000 0.872 133 L CB -0.457 41.329 42.059 -0.455 0.000 0.992 133 L HN 0.357 nan 8.230 nan 0.000 0.447 134 G N 1.452 110.052 108.800 -0.333 0.000 2.341 134 G HA2 -0.306 3.651 3.960 -0.006 0.000 0.292 134 G HA3 -0.306 3.651 3.960 -0.006 0.000 0.292 134 G C 0.173 174.917 174.900 -0.260 0.000 1.021 134 G CA 0.121 45.068 45.100 -0.254 0.000 0.905 134 G HN 0.400 nan 8.290 nan 0.000 0.508 135 I N 1.121 121.459 120.570 -0.387 0.000 2.306 135 I HA 0.266 4.432 4.170 -0.006 0.000 0.288 135 I C 1.270 177.323 176.117 -0.106 0.000 1.036 135 I CA -0.984 60.160 61.300 -0.260 0.000 1.221 135 I CB 0.609 38.410 38.000 -0.332 0.000 1.385 135 I HN 0.382 nan 8.210 nan 0.000 0.472 136 R N 5.411 125.862 120.500 -0.081 0.000 2.738 136 R HA 0.685 5.022 4.340 -0.006 0.000 0.268 136 R C 0.252 176.518 176.300 -0.058 0.000 1.062 136 R CA 0.019 56.051 56.100 -0.114 0.000 1.158 136 R CB 0.578 30.712 30.300 -0.278 0.000 1.046 136 R HN 0.783 nan 8.270 nan 0.000 0.493 137 G N 0.893 109.587 108.800 -0.178 0.000 2.334 137 G HA2 0.088 4.044 3.960 -0.006 0.000 0.315 137 G HA3 0.088 4.044 3.960 -0.006 0.000 0.315 137 G C -1.259 173.499 174.900 -0.238 0.000 1.284 137 G CA -0.722 44.205 45.100 -0.289 0.000 0.985 137 G HN 0.566 nan 8.290 nan 0.000 0.504 138 I N 0.932 121.202 120.570 -0.500 0.000 2.389 138 I HA 0.604 4.770 4.170 -0.006 0.000 0.288 138 I C -0.747 174.945 176.117 -0.708 0.000 0.999 138 I CA -0.653 60.404 61.300 -0.406 0.000 1.129 138 I CB 1.487 39.325 38.000 -0.270 0.000 1.288 138 I HN 0.504 nan 8.210 nan 0.000 0.444 139 Y N 5.519 125.749 120.300 -0.116 0.000 2.638 139 Y HA 0.616 5.163 4.550 -0.006 0.000 0.339 139 Y C -0.333 175.423 175.900 -0.239 0.000 1.084 139 Y CA -0.908 57.075 58.100 -0.196 0.000 1.068 139 Y CB 1.954 40.219 38.460 -0.326 0.000 1.294 139 Y HN 0.256 nan 8.280 nan 0.000 0.480 140 I N 1.852 122.366 120.570 -0.093 0.000 2.418 140 I HA 0.610 4.777 4.170 -0.006 0.000 0.287 140 I C -0.720 175.291 176.117 -0.176 0.000 1.008 140 I CA -0.835 60.343 61.300 -0.204 0.000 1.104 140 I CB 1.476 39.258 38.000 -0.362 0.000 1.264 140 I HN 0.712 nan 8.210 nan 0.000 0.438 141 A N 6.968 129.693 122.820 -0.158 0.000 2.292 141 A HA 0.804 5.120 4.320 -0.006 0.000 0.319 141 A C -1.192 176.374 177.584 -0.030 0.000 1.206 141 A CA -0.201 51.739 52.037 -0.161 0.000 0.835 141 A CB 0.557 19.430 19.000 -0.211 0.000 1.164 141 A HN 0.595 nan 8.150 nan 0.000 0.505 142 F N 1.965 121.800 119.950 -0.192 0.000 2.639 142 F HA 0.339 4.863 4.527 -0.005 0.000 0.320 142 F C 0.310 176.071 175.800 -0.065 0.000 1.128 142 F CA -0.194 57.744 58.000 -0.103 0.000 1.037 142 F CB 1.572 40.587 39.000 0.025 0.000 1.288 142 F HN 0.751 nan 8.300 nan 0.000 0.463 143 N N 3.472 121.986 118.700 -0.310 0.000 2.725 143 N HA -0.172 4.565 4.740 -0.006 0.000 0.251 143 N C 0.624 176.148 175.510 0.023 0.000 1.031 143 N CA 1.934 54.979 53.050 -0.008 0.000 0.720 143 N CB -0.933 37.729 38.487 0.292 0.000 0.930 143 N HN 1.604 nan 8.380 nan 0.000 0.543 144 G N -1.274 107.307 108.800 -0.364 0.000 2.148 144 G HA2 -0.328 3.629 3.960 -0.006 0.000 0.254 144 G HA3 -0.328 3.629 3.960 -0.006 0.000 0.254 144 G C -0.168 174.713 174.900 -0.033 0.000 0.981 144 G CA 0.869 45.894 45.100 -0.124 0.000 0.670 144 G HN 0.705 nan 8.290 nan 0.000 0.528 145 K N -0.671 119.703 120.400 -0.044 0.000 2.385 145 K HA 0.775 5.092 4.320 -0.006 0.000 0.248 145 K C -0.322 176.227 176.600 -0.084 0.000 0.955 145 K CA -0.972 55.310 56.287 -0.009 0.000 0.816 145 K CB 3.118 35.658 32.500 0.068 0.000 1.250 145 K HN 0.052 nan 8.250 nan 0.000 0.434 149 G N 2.748 111.381 108.800 -0.279 0.000 2.574 149 G HA2 -0.265 3.691 3.960 -0.006 0.000 0.220 149 G HA3 -0.265 3.691 3.960 -0.006 0.000 0.220 149 G C 1.125 175.860 174.900 -0.275 0.000 1.173 149 G CA 1.670 46.604 45.100 -0.276 0.000 0.772 149 G HN 1.239 nan 8.290 nan 0.000 0.585 150 V N -2.409 117.305 119.914 -0.333 0.000 3.383 150 V HA 0.223 4.340 4.120 -0.006 0.000 0.272 150 V C 1.987 177.926 176.094 -0.258 0.000 1.181 150 V CA 1.288 63.383 62.300 -0.342 0.000 1.171 150 V CB -0.330 31.218 31.823 -0.459 0.000 0.800 150 V HN 0.181 nan 8.190 nan 0.000 0.515 151 R N 0.614 120.981 120.500 -0.221 0.000 2.437 151 R HA 0.565 4.902 4.340 -0.006 0.000 0.257 151 R C 0.625 176.901 176.300 -0.040 0.000 0.927 151 R CA 0.600 56.615 56.100 -0.143 0.000 1.078 151 R CB 0.602 30.795 30.300 -0.179 0.000 1.161 151 R HN 0.589 nan 8.270 nan 0.000 0.529 152 A N 0.871 123.659 122.820 -0.053 0.000 2.306 152 A HA 0.594 4.910 4.320 -0.006 0.000 0.314 152 A C -0.204 177.407 177.584 0.046 0.000 1.164 152 A CA -0.241 51.815 52.037 0.031 0.000 0.822 152 A CB 1.128 20.133 19.000 0.008 0.000 1.130 152 A HN 0.067 nan 8.150 nan 0.000 0.496 153 S N 1.157 116.913 115.700 0.094 0.000 2.549 153 S HA 0.490 4.957 4.470 -0.006 0.000 0.280 153 S C -0.767 173.773 174.600 -0.100 0.000 1.109 153 S CA -0.745 57.455 58.200 0.000 0.000 0.905 153 S CB 1.229 64.377 63.200 -0.086 0.000 1.081 153 S HN 0.772 nan 8.310 nan 0.000 0.477 154 K N 4.299 124.519 120.400 -0.301 0.000 2.310 154 K HA 0.350 4.667 4.320 -0.006 0.000 0.290 154 K C 0.918 177.280 176.600 -0.396 0.000 1.077 154 K CA -0.292 55.559 56.287 -0.726 0.000 0.922 154 K CB -0.058 32.005 32.500 -0.730 0.000 1.057 154 K HN 0.735 nan 8.250 nan 0.000 0.479 155 I N 0.754 121.120 120.570 -0.341 0.000 3.968 155 I HA 0.212 4.379 4.170 -0.006 0.000 0.328 155 I C 0.032 176.061 176.117 -0.147 0.000 1.290 155 I CA -0.578 60.607 61.300 -0.192 0.000 1.163 155 I CB 0.264 38.195 38.000 -0.115 0.000 1.024 155 I HN 0.278 nan 8.210 nan 0.000 0.413 156 R N 1.553 121.942 120.500 -0.184 0.000 2.750 156 R HA 0.549 4.886 4.340 -0.006 0.000 0.281 156 R C -0.312 175.914 176.300 -0.123 0.000 0.972 156 R CA -0.475 55.558 56.100 -0.112 0.000 0.912 156 R CB 2.280 32.544 30.300 -0.061 0.000 1.187 156 R HN 0.316 nan 8.270 nan 0.000 0.464 160 F N -0.294 119.761 119.950 0.175 0.000 2.216 160 F HA -0.018 4.506 4.527 -0.005 0.000 0.300 160 F C 1.771 177.778 175.800 0.344 0.000 1.085 160 F CA 0.798 58.949 58.000 0.252 0.000 1.326 160 F CB 0.478 39.587 39.000 0.180 0.000 1.027 160 F HN 0.358 nan 8.300 nan 0.000 0.497 161 D N 0.370 121.016 120.400 0.409 0.000 2.994 161 D HA 0.208 4.845 4.640 -0.006 0.000 0.240 161 D C 1.108 177.546 176.300 0.230 0.000 1.195 161 D CA 0.137 54.344 54.000 0.345 0.000 0.957 161 D CB 0.311 41.253 40.800 0.236 0.000 1.105 161 D HN 0.160 nan 8.370 nan 0.000 0.477 162 A N 1.146 124.107 122.820 0.234 0.000 2.014 162 A HA 0.051 4.368 4.320 -0.006 0.000 0.218 162 A C 0.506 177.812 177.584 -0.464 0.000 1.163 162 A CA 0.550 52.493 52.037 -0.157 0.000 0.652 162 A CB -0.093 18.721 19.000 -0.310 0.000 0.808 162 A HN 0.348 nan 8.150 nan 0.000 0.449 163 F N -0.855 119.022 119.950 -0.122 0.000 2.480 163 F HA 0.594 5.118 4.527 -0.005 0.000 0.329 163 F C 0.194 176.001 175.800 0.011 0.000 1.091 163 F CA -0.718 57.212 58.000 -0.116 0.000 0.972 163 F CB 1.651 40.529 39.000 -0.202 0.000 1.150 163 F HN 0.138 nan 8.300 nan 0.000 0.467 164 E N 0.762 121.063 120.200 0.167 0.000 2.292 164 E HA 0.338 4.684 4.350 -0.006 0.000 0.272 164 E C -1.363 175.336 176.600 0.165 0.000 0.881 164 E CA -0.661 55.840 56.400 0.168 0.000 0.754 164 E CB 1.863 31.656 29.700 0.156 0.000 1.201 164 E HN 0.462 nan 8.360 nan 0.000 0.425 165 S N 4.769 120.575 115.700 0.177 0.000 2.455 165 S HA 0.258 4.725 4.470 -0.006 0.000 0.278 165 S C -0.022 174.698 174.600 0.200 0.000 1.216 165 S CA -0.650 57.661 58.200 0.185 0.000 1.055 165 S CB -0.073 63.264 63.200 0.228 0.000 0.939 165 S HN 0.351 nan 8.310 nan 0.000 0.494 166 I N 5.765 126.433 120.570 0.164 0.000 2.325 166 I HA 0.232 4.398 4.170 -0.006 0.000 0.291 166 I C 0.639 176.870 176.117 0.189 0.000 1.019 166 I CA -0.124 61.281 61.300 0.175 0.000 1.302 166 I CB 0.259 38.294 38.000 0.058 0.000 1.401 166 I HN 0.713 nan 8.210 nan 0.000 0.485 167 N N 4.886 123.715 118.700 0.215 0.000 2.708 167 N HA -0.298 4.439 4.740 -0.006 0.000 0.249 167 N C -0.765 174.880 175.510 0.226 0.000 1.097 167 N CA 0.981 54.136 53.050 0.175 0.000 0.710 167 N CB -1.350 37.220 38.487 0.139 0.000 1.032 167 N HN 0.767 nan 8.380 nan 0.000 0.551 168 Y N -1.113 119.219 120.300 0.054 0.000 2.573 168 Y HA 0.376 4.923 4.550 -0.006 0.000 0.328 168 Y C -2.699 173.233 175.900 0.054 0.000 1.170 168 Y CA -1.341 56.784 58.100 0.042 0.000 1.078 168 Y CB 1.635 40.130 38.460 0.060 0.000 1.341 168 Y HN -0.139 nan 8.280 nan 0.000 0.459 169 P HA 0.200 nan 4.420 nan 0.000 0.281 169 P C -0.951 176.405 177.300 0.094 0.000 1.249 169 P CA -0.277 62.720 63.100 -0.171 0.000 0.810 169 P CB 1.068 32.551 31.700 -0.362 0.000 1.008 170 N N 0.632 119.417 118.700 0.142 0.000 2.395 170 N HA -0.017 4.719 4.740 -0.006 0.000 0.246 170 N C 1.345 177.008 175.510 0.255 0.000 1.246 170 N CA -0.048 53.117 53.050 0.191 0.000 0.879 170 N CB 0.433 38.991 38.487 0.119 0.000 1.098 170 N HN 0.145 nan 8.380 nan 0.000 0.444 171 V N 0.268 120.286 119.914 0.174 0.000 2.599 171 V HA 0.156 4.273 4.120 -0.006 0.000 0.245 171 V C 0.757 176.871 176.094 0.033 0.000 1.046 171 V CA 1.313 63.639 62.300 0.043 0.000 1.065 171 V CB -0.237 31.592 31.823 0.011 0.000 0.703 171 V HN 0.829 nan 8.190 nan 0.000 0.464 172 A N -0.512 122.316 122.820 0.013 0.000 2.587 172 A HA 0.810 5.127 4.320 -0.006 0.000 0.293 172 A C -1.040 176.560 177.584 0.026 0.000 1.087 172 A CA -0.537 51.524 52.037 0.040 0.000 0.692 172 A CB 1.827 20.887 19.000 0.100 0.000 1.291 172 A HN 0.264 nan 8.150 nan 0.000 0.407 173 E N 0.229 120.454 120.200 0.043 0.000 2.366 173 E HA 0.404 4.750 4.350 -0.006 0.000 0.278 173 E C -1.544 175.088 176.600 0.053 0.000 0.923 173 E CA -0.864 55.564 56.400 0.046 0.000 0.761 173 E CB 2.089 31.822 29.700 0.056 0.000 1.231 173 E HN 0.477 nan 8.360 nan 0.000 0.443 174 I N 2.579 123.190 120.570 0.070 0.000 2.517 174 I HA 0.090 4.256 4.170 -0.006 0.000 0.285 174 I C -0.229 175.930 176.117 0.069 0.000 1.106 174 I CA 0.392 61.743 61.300 0.085 0.000 1.402 174 I CB 0.029 38.119 38.000 0.151 0.000 1.399 174 I HN 0.258 nan 8.210 nan 0.000 0.535 175 K N 4.682 125.113 120.400 0.052 0.000 2.578 175 K HA 0.418 4.735 4.320 -0.006 0.000 0.250 175 K C -1.199 175.418 176.600 0.029 0.000 0.955 175 K CA -0.408 55.902 56.287 0.038 0.000 0.825 175 K CB 0.763 33.282 32.500 0.032 0.000 1.151 175 K HN 0.440 nan 8.250 nan 0.000 0.432 176 D N 3.975 124.388 120.400 0.023 0.000 2.705 176 D HA -0.174 4.463 4.640 -0.006 0.000 0.240 176 D C -0.723 175.587 176.300 0.017 0.000 1.137 176 D CA 1.473 55.482 54.000 0.015 0.000 0.677 176 D CB -0.898 39.908 40.800 0.011 0.000 1.049 176 D HN 0.852 nan 8.370 nan 0.000 0.427 177 D N -2.013 118.401 120.400 0.023 0.000 3.059 177 D HA -0.268 4.368 4.640 -0.006 0.000 0.222 177 D C 0.514 176.838 176.300 0.040 0.000 1.185 177 D CA 1.773 55.790 54.000 0.030 0.000 0.904 177 D CB -0.533 40.273 40.800 0.010 0.000 1.122 177 D HN 0.614 nan 8.370 nan 0.000 0.410 178 K N 0.085 120.507 120.400 0.037 0.000 2.318 178 K HA 0.528 4.844 4.320 -0.006 0.000 0.249 178 K C -0.531 176.093 176.600 0.039 0.000 0.942 178 K CA -0.767 55.539 56.287 0.032 0.000 0.808 178 K CB 1.636 34.146 32.500 0.017 0.000 1.189 178 K HN -0.054 nan 8.250 nan 0.000 0.428 179 L N 5.667 126.911 121.223 0.036 0.000 2.325 179 L HA 0.261 4.598 4.340 -0.006 0.000 0.284 179 L C -0.081 176.808 176.870 0.032 0.000 1.089 179 L CA -0.204 54.660 54.840 0.041 0.000 0.836 179 L CB 0.212 42.300 42.059 0.049 0.000 1.184 179 L HN 0.661 nan 8.230 nan 0.000 0.444 180 R N 4.583 125.104 120.500 0.036 0.000 2.460 180 R HA 0.574 4.910 4.340 -0.006 0.000 0.303 180 R C -0.826 175.496 176.300 0.037 0.000 0.968 180 R CA -0.811 55.305 56.100 0.027 0.000 0.889 180 R CB 1.437 31.753 30.300 0.026 0.000 1.123 180 R HN 0.432 nan 8.270 nan 0.000 0.455 181 I N 4.259 124.844 120.570 0.025 0.000 2.441 181 I HA 0.005 4.171 4.170 -0.006 0.000 0.287 181 I C 1.077 177.219 176.117 0.042 0.000 1.049 181 I CA -0.295 61.024 61.300 0.032 0.000 1.381 181 I CB 1.120 39.118 38.000 -0.004 0.000 1.409 181 I HN 0.658 nan 8.210 nan 0.000 0.523 182 L N 5.686 126.950 121.223 0.068 0.000 2.408 182 L HA 0.198 4.534 4.340 -0.006 0.000 0.215 182 L C 0.399 177.374 176.870 0.175 0.000 1.081 182 L CA 0.198 55.101 54.840 0.104 0.000 0.840 182 L CB -0.123 42.011 42.059 0.125 0.000 1.002 182 L HN 0.707 nan 8.230 nan 0.000 0.468 183 H N -1.291 117.796 119.070 0.028 0.000 3.057 183 H HA 0.308 4.861 4.556 -0.005 0.000 0.308 183 H C -1.810 173.556 175.328 0.063 0.000 1.276 183 H CA -0.889 55.174 56.048 0.024 0.000 1.325 183 H CB 0.672 30.429 29.762 -0.010 0.000 1.963 183 H HN -0.114 nan 8.280 nan 0.000 0.524 184 I N 4.140 124.656 120.570 -0.090 0.000 2.330 184 I HA 0.235 4.401 4.170 -0.006 0.000 0.289 184 I C -2.073 174.019 176.117 -0.042 0.000 1.001 184 I CA -1.915 59.321 61.300 -0.107 0.000 1.193 184 I CB 1.753 39.737 38.000 -0.027 0.000 1.345 184 I HN 0.311 nan 8.210 nan 0.000 0.461 185 P HA 0.032 nan 4.420 nan 0.000 0.266 185 P C -0.660 176.446 177.300 -0.323 0.000 1.195 185 P CA 0.100 63.111 63.100 -0.149 0.000 0.768 185 P CB 0.606 32.139 31.700 -0.279 0.000 0.838 186 D N 0.913 121.091 120.400 -0.370 0.000 2.837 186 D HA 0.052 4.689 4.640 -0.006 0.000 0.340 186 D C 0.021 176.208 176.300 -0.189 0.000 1.451 186 D CA -0.378 53.494 54.000 -0.215 0.000 0.798 186 D CB -1.154 39.634 40.800 -0.021 0.000 1.169 186 D HN 0.388 nan 8.370 nan 0.000 0.449 187 F N -1.327 118.521 119.950 -0.169 0.000 2.684 187 F HA 0.465 4.989 4.527 -0.005 0.000 0.298 187 F C -0.623 175.049 175.800 -0.214 0.000 1.120 187 F CA -1.112 56.780 58.000 -0.179 0.000 1.332 187 F CB -0.255 38.613 39.000 -0.219 0.000 0.986 187 F HN -0.309 nan 8.300 nan 0.000 0.524 188 Y N 1.749 122.075 120.300 0.044 0.000 2.310 188 Y HA 0.660 5.206 4.550 -0.005 0.000 0.326 188 Y C 0.961 176.922 175.900 0.102 0.000 1.151 188 Y CA -1.077 57.086 58.100 0.104 0.000 1.195 188 Y CB 1.242 39.694 38.460 -0.013 0.000 1.210 188 Y HN 0.182 nan 8.280 nan 0.000 0.483 189 G N 0.971 109.956 108.800 0.309 0.000 2.583 189 G HA2 0.147 4.104 3.960 -0.006 0.000 0.280 189 G HA3 0.147 4.104 3.960 -0.006 0.000 0.280 189 G C 0.036 175.011 174.900 0.124 0.000 1.376 189 G CA -0.514 44.704 45.100 0.197 0.000 1.043 189 G HN 0.547 nan 8.290 nan 0.000 0.538 190 D N -0.770 119.673 120.400 0.072 0.000 2.137 190 D HA -0.009 4.628 4.640 -0.006 0.000 0.202 190 D C 0.930 177.222 176.300 -0.013 0.000 0.970 190 D CA 0.758 54.781 54.000 0.038 0.000 0.837 190 D CB 0.196 41.019 40.800 0.038 0.000 0.981 190 D HN 0.508 nan 8.370 nan 0.000 0.475 191 E N 0.152 120.257 120.200 -0.158 0.000 2.259 191 E HA 0.043 4.390 4.350 -0.006 0.000 0.281 191 E C -0.844 175.471 176.600 -0.476 0.000 1.027 191 E CA -0.546 55.663 56.400 -0.320 0.000 0.838 191 E CB 0.534 29.935 29.700 -0.499 0.000 1.066 191 E HN -0.195 nan 8.360 nan 0.000 0.401 192 F N 6.509 126.311 119.950 -0.247 0.000 2.462 192 F HA 0.250 4.774 4.527 -0.004 0.000 0.360 192 F C -1.330 174.407 175.800 -0.105 0.000 1.134 192 F CA -0.654 57.276 58.000 -0.117 0.000 1.148 192 F CB -0.215 38.870 39.000 0.141 0.000 1.147 192 F HN 0.319 nan 8.300 nan 0.000 0.550 193 F N 3.663 123.498 119.950 -0.191 0.000 2.394 193 F HA 0.350 4.874 4.527 -0.005 0.000 0.340 193 F C 0.565 176.097 175.800 -0.446 0.000 1.105 193 F CA -0.699 57.177 58.000 -0.207 0.000 1.124 193 F CB 1.473 40.460 39.000 -0.021 0.000 1.145 193 F HN 0.345 nan 8.300 nan 0.000 0.505 194 S N 2.604 118.253 115.700 -0.085 0.000 2.566 194 S HA 0.375 4.841 4.470 -0.006 0.000 0.324 194 S C -1.015 173.656 174.600 0.118 0.000 1.081 194 S CA -0.669 57.476 58.200 -0.092 0.000 1.105 194 S CB 0.122 63.258 63.200 -0.106 0.000 0.981 194 S HN 0.598 nan 8.310 nan 0.000 0.464 195 D N 5.468 126.003 120.400 0.225 0.000 2.502 195 D HA 0.239 4.875 4.640 -0.006 0.000 0.301 195 D C -0.242 176.341 176.300 0.472 0.000 1.202 195 D CA -0.130 54.087 54.000 0.361 0.000 0.878 195 D CB 0.734 41.827 40.800 0.488 0.000 1.062 195 D HN 0.568 nan 8.370 nan 0.000 0.499 196 I N 1.685 122.449 120.570 0.323 0.000 2.204 196 I HA 0.130 4.296 4.170 -0.006 0.000 0.291 196 I C 0.348 176.655 176.117 0.317 0.000 1.153 196 I CA 0.069 61.576 61.300 0.345 0.000 1.546 196 I CB -0.277 37.873 38.000 0.250 0.000 1.490 196 I HN -0.098 nan 8.210 nan 0.000 0.697 197 K N 5.166 125.777 120.400 0.351 0.000 2.523 197 K HA 0.599 4.916 4.320 -0.006 0.000 0.257 197 K C -1.658 175.055 176.600 0.187 0.000 0.932 197 K CA -0.567 55.764 56.287 0.075 0.000 0.812 197 K CB 2.124 34.483 32.500 -0.236 0.000 1.326 197 K HN 0.259 nan 8.250 nan 0.000 0.433 198 Y N -0.682 119.626 120.300 0.014 0.000 2.702 198 Y HA 0.499 5.046 4.550 -0.006 0.000 0.336 198 Y C -1.774 174.148 175.900 0.036 0.000 1.203 198 Y CA -1.173 56.974 58.100 0.078 0.000 1.072 198 Y CB 1.110 39.731 38.460 0.269 0.000 1.327 198 Y HN 0.537 nan 8.280 nan 0.000 0.456 199 E N 3.688 123.974 120.200 0.142 0.000 2.141 199 E HA 0.486 4.833 4.350 -0.006 0.000 0.259 199 E C -2.307 174.451 176.600 0.264 0.000 0.883 199 E CA -2.743 53.695 56.400 0.063 0.000 0.744 199 E CB 1.565 31.272 29.700 0.012 0.000 1.150 199 E HN 0.473 nan 8.360 nan 0.000 0.420 200 P HA -0.074 nan 4.420 nan 0.000 0.225 200 P C -0.013 177.384 177.300 0.161 0.000 1.156 200 P CA 0.413 63.701 63.100 0.314 0.000 0.787 200 P CB 0.304 32.199 31.700 0.326 0.000 0.802 201 K N 1.723 122.161 120.400 0.063 0.000 2.121 201 K HA 0.237 4.554 4.320 -0.006 0.000 0.235 201 K C -0.010 176.649 176.600 0.098 0.000 1.200 201 K CA -0.227 56.041 56.287 -0.032 0.000 1.115 201 K CB -0.403 31.955 32.500 -0.237 0.000 1.474 201 K HN -0.005 nan 8.250 nan 0.000 0.295 202 V N 0.214 120.278 119.914 0.250 0.000 3.046 202 V HA 0.627 4.744 4.120 -0.006 0.000 0.316 202 V C -0.929 175.394 176.094 0.382 0.000 1.104 202 V CA -1.236 61.251 62.300 0.312 0.000 1.006 202 V CB 2.087 34.025 31.823 0.192 0.000 1.058 202 V HN 0.364 nan 8.190 nan 0.000 0.440 203 L N 1.941 123.275 121.223 0.185 0.000 2.408 203 L HA 0.735 5.071 4.340 -0.006 0.000 0.268 203 L C -1.374 175.475 176.870 -0.034 0.000 0.986 203 L CA -0.656 54.152 54.840 -0.053 0.000 0.820 203 L CB 2.269 44.028 42.059 -0.500 0.000 1.303 203 L HN 0.696 nan 8.230 nan 0.000 0.411 204 V N 5.684 125.584 119.914 -0.023 0.000 2.384 204 V HA 0.497 4.613 4.120 -0.006 0.000 0.287 204 V C -0.040 176.028 176.094 -0.043 0.000 1.020 204 V CA -0.374 61.920 62.300 -0.011 0.000 0.850 204 V CB 1.797 33.641 31.823 0.035 0.000 0.987 204 V HN 0.518 nan 8.190 nan 0.000 0.436 205 I N 4.435 124.972 120.570 -0.055 0.000 2.436 205 I HA 0.461 4.627 4.170 -0.006 0.000 0.289 205 I C 0.048 176.129 176.117 -0.061 0.000 1.010 205 I CA -0.646 60.617 61.300 -0.063 0.000 1.098 205 I CB 1.871 39.824 38.000 -0.079 0.000 1.266 205 I HN 0.517 nan 8.210 nan 0.000 0.434 206 K N 6.370 126.739 120.400 -0.052 0.000 2.185 206 K HA 0.503 4.820 4.320 -0.006 0.000 0.271 206 K C -1.004 175.540 176.600 -0.093 0.000 1.013 206 K CA -0.469 55.781 56.287 -0.061 0.000 0.943 206 K CB 0.911 33.394 32.500 -0.028 0.000 0.998 206 K HN 0.557 nan 8.250 nan 0.000 0.468 207 L N 6.136 127.252 121.223 -0.177 0.000 2.289 207 L HA 0.454 4.791 4.340 -0.006 0.000 0.285 207 L C 0.190 176.976 176.870 -0.140 0.000 1.049 207 L CA -0.746 53.943 54.840 -0.252 0.000 0.804 207 L CB 0.824 42.568 42.059 -0.525 0.000 1.195 207 L HN 0.611 nan 8.230 nan 0.000 0.428 208 I N 0.406 120.986 120.570 0.017 0.000 3.042 208 I HA 0.637 4.803 4.170 -0.006 0.000 0.310 208 I C -2.667 173.566 176.117 0.193 0.000 1.117 208 I CA -2.865 58.541 61.300 0.177 0.000 1.003 208 I CB 1.901 39.953 38.000 0.086 0.000 1.228 208 I HN 0.265 nan 8.210 nan 0.000 0.443 209 P HA 0.244 nan 4.420 nan 0.000 0.267 209 P C 0.657 177.989 177.300 0.054 0.000 1.205 209 P CA 0.890 64.048 63.100 0.096 0.000 0.765 209 P CB 0.837 32.550 31.700 0.022 0.000 0.828 210 G N 2.553 111.379 108.800 0.044 0.000 2.217 210 G HA2 -0.230 3.727 3.960 -0.006 0.000 0.246 210 G HA3 -0.230 3.727 3.960 -0.006 0.000 0.246 210 G C 0.113 175.029 174.900 0.026 0.000 0.990 210 G CA -0.506 44.611 45.100 0.028 0.000 0.627 210 G HN 0.574 nan 8.290 nan 0.000 0.522 211 L N 2.148 123.387 121.223 0.028 0.000 2.601 211 L HA 0.387 4.723 4.340 -0.006 0.000 0.277 211 L C 0.986 177.863 176.870 0.013 0.000 1.219 211 L CA 1.266 56.114 54.840 0.012 0.000 0.915 211 L CB 0.880 42.938 42.059 -0.002 0.000 1.160 211 L HN 0.416 nan 8.230 nan 0.000 0.494 212 S N 2.891 118.595 115.700 0.008 0.000 2.646 212 S HA 0.461 4.927 4.470 -0.006 0.000 0.276 212 S C 1.046 175.647 174.600 0.002 0.000 1.222 212 S CA -0.053 58.154 58.200 0.011 0.000 1.014 212 S CB 1.691 64.897 63.200 0.010 0.000 0.991 212 S HN 0.799 nan 8.310 nan 0.000 0.533 213 G N 1.335 110.139 108.800 0.006 0.000 2.813 213 G HA2 -0.036 3.920 3.960 -0.006 0.000 0.209 213 G HA3 -0.036 3.920 3.960 -0.006 0.000 0.209 213 G C 0.960 175.852 174.900 -0.013 0.000 1.150 213 G CA 0.655 45.750 45.100 -0.007 0.000 0.785 213 G HN 0.874 nan 8.290 nan 0.000 0.535 214 D N 1.533 121.929 120.400 -0.007 0.000 2.133 214 D HA -0.223 4.413 4.640 -0.006 0.000 0.195 214 D C 2.091 178.381 176.300 -0.017 0.000 0.997 214 D CA 0.763 54.758 54.000 -0.009 0.000 0.840 214 D CB -0.512 40.285 40.800 -0.004 0.000 0.947 214 D HN 0.281 nan 8.370 nan 0.000 0.452 215 I N 0.274 120.829 120.570 -0.025 0.000 2.361 215 I HA -0.185 3.981 4.170 -0.006 0.000 0.251 215 I C 2.175 178.259 176.117 -0.055 0.000 1.133 215 I CA 0.716 61.991 61.300 -0.041 0.000 1.413 215 I CB -0.037 37.934 38.000 -0.050 0.000 1.073 215 I HN -0.069 nan 8.210 nan 0.000 0.424 216 V N 0.574 120.458 119.914 -0.049 0.000 2.379 216 V HA -0.213 3.903 4.120 -0.006 0.000 0.245 216 V C 2.668 178.741 176.094 -0.034 0.000 1.044 216 V CA 2.010 64.278 62.300 -0.053 0.000 1.036 216 V CB -0.844 30.951 31.823 -0.048 0.000 0.664 216 V HN 0.396 nan 8.190 nan 0.000 0.453 217 R N -0.004 120.482 120.500 -0.023 0.000 2.096 217 R HA -0.215 4.122 4.340 -0.006 0.000 0.235 217 R C 2.333 178.633 176.300 0.000 0.000 1.127 217 R CA 1.782 57.876 56.100 -0.011 0.000 0.968 217 R CB -0.126 30.169 30.300 -0.009 0.000 0.861 217 R HN 0.503 nan 8.270 nan 0.000 0.440 218 E N 0.288 120.486 120.200 -0.004 0.000 2.153 218 E HA -0.109 4.237 4.350 -0.006 0.000 0.194 218 E C 1.589 178.209 176.600 0.033 0.000 0.988 218 E CA 1.494 57.899 56.400 0.009 0.000 0.811 218 E CB -0.116 29.583 29.700 -0.001 0.000 0.746 218 E HN 0.419 nan 8.360 nan 0.000 0.466 219 A N 0.348 123.167 122.820 -0.001 0.000 1.902 219 A HA -0.132 4.185 4.320 -0.006 0.000 0.217 219 A C 2.166 179.853 177.584 0.172 0.000 1.181 219 A CA 1.449 53.501 52.037 0.025 0.000 0.623 219 A CB -0.779 18.112 19.000 -0.182 0.000 0.818 219 A HN 0.379 nan 8.150 nan 0.000 0.443 220 L N -0.088 121.187 121.223 0.087 0.000 2.017 220 L HA -0.135 4.202 4.340 -0.006 0.000 0.208 220 L C 2.456 179.371 176.870 0.075 0.000 1.073 220 L CA 2.420 57.309 54.840 0.082 0.000 0.745 220 L CB -0.616 41.465 42.059 0.035 0.000 0.894 220 L HN 0.460 nan 8.230 nan 0.000 0.432 221 R N -0.679 119.856 120.500 0.058 0.000 2.105 221 R HA -0.146 4.191 4.340 -0.006 0.000 0.239 221 R C 2.162 178.494 176.300 0.054 0.000 1.135 221 R CA 1.682 57.808 56.100 0.042 0.000 0.967 221 R CB -0.349 29.970 30.300 0.031 0.000 0.861 221 R HN 0.454 nan 8.270 nan 0.000 0.442 222 L N -0.706 120.579 121.223 0.103 0.000 2.551 222 L HA 0.071 4.407 4.340 -0.006 0.000 0.228 222 L C 1.253 178.140 176.870 0.027 0.000 1.153 222 L CA 0.804 55.708 54.840 0.106 0.000 0.851 222 L CB 0.206 42.402 42.059 0.228 0.000 0.959 222 L HN 0.637 nan 8.230 nan 0.000 0.451 223 G N -2.010 106.808 108.800 0.029 0.000 2.163 223 G HA2 -0.283 3.674 3.960 -0.006 0.000 0.213 223 G HA3 -0.283 3.674 3.960 -0.006 0.000 0.213 223 G C -0.019 174.809 174.900 -0.121 0.000 0.991 223 G CA -0.687 44.376 45.100 -0.061 0.000 0.653 223 G HN 0.175 nan 8.290 nan 0.000 0.518 224 Y N 1.144 121.442 120.300 -0.003 0.000 2.526 224 Y HA 0.343 4.889 4.550 -0.006 0.000 0.330 224 Y C 1.753 177.653 175.900 0.000 0.000 1.156 224 Y CA 0.389 58.490 58.100 0.003 0.000 1.419 224 Y CB 0.827 39.290 38.460 0.004 0.000 1.250 224 Y HN -0.066 nan 8.280 nan 0.000 0.540 225 K N 2.087 122.537 120.400 0.083 0.000 2.393 225 K HA 0.278 4.595 4.320 -0.006 0.000 0.193 225 K C 0.514 177.157 176.600 0.072 0.000 1.026 225 K CA 0.407 56.726 56.287 0.053 0.000 1.064 225 K CB 0.396 32.905 32.500 0.014 0.000 0.833 225 K HN 0.819 nan 8.250 nan 0.000 0.521 226 G N 0.409 109.280 108.800 0.117 0.000 2.632 226 G HA2 0.608 4.564 3.960 -0.006 0.000 0.292 226 G HA3 0.608 4.564 3.960 -0.006 0.000 0.292 226 G C -1.530 173.429 174.900 0.097 0.000 1.465 226 G CA -0.689 44.464 45.100 0.088 0.000 0.824 226 G HN -0.010 nan 8.290 nan 0.000 0.509 227 I N 0.415 121.014 120.570 0.048 0.000 2.656 227 I HA 0.435 4.602 4.170 -0.006 0.000 0.292 227 I C -0.981 175.139 176.117 0.006 0.000 1.144 227 I CA -0.768 60.541 61.300 0.016 0.000 1.038 227 I CB 2.565 40.556 38.000 -0.016 0.000 1.244 227 I HN 0.258 nan 8.210 nan 0.000 0.420 228 I N 6.342 126.912 120.570 0.001 0.000 2.389 228 I HA 0.378 4.545 4.170 -0.006 0.000 0.288 228 I C -0.605 175.497 176.117 -0.025 0.000 0.999 228 I CA -0.411 60.888 61.300 -0.002 0.000 1.129 228 I CB 1.504 39.517 38.000 0.020 0.000 1.288 228 I HN 0.227 nan 8.210 nan 0.000 0.444 229 L N 6.090 127.292 121.223 -0.036 0.000 2.272 229 L HA 0.433 4.770 4.340 -0.006 0.000 0.289 229 L C 0.228 177.059 176.870 -0.066 0.000 1.032 229 L CA -0.487 54.317 54.840 -0.060 0.000 0.810 229 L CB 1.204 43.222 42.059 -0.068 0.000 1.205 229 L HN 0.615 nan 8.230 nan 0.000 0.422 230 E N 2.370 122.525 120.200 -0.076 0.000 1.941 230 E HA 0.263 4.610 4.350 -0.006 0.000 0.275 230 E C 0.400 176.919 176.600 -0.134 0.000 1.113 230 E CA -0.345 56.011 56.400 -0.072 0.000 0.878 230 E CB 0.930 30.601 29.700 -0.048 0.000 1.070 230 E HN 0.769 nan 8.360 nan 0.000 0.399 231 G N 2.191 110.910 108.800 -0.135 0.000 2.570 231 G HA2 -0.096 3.860 3.960 -0.006 0.000 0.276 231 G HA3 -0.096 3.860 3.960 -0.006 0.000 0.276 231 G C 0.027 174.837 174.900 -0.151 0.000 1.346 231 G CA -0.106 44.858 45.100 -0.227 0.000 1.034 231 G HN 0.558 nan 8.290 nan 0.000 0.512 232 Y N -0.329 119.956 120.300 -0.026 0.000 2.269 232 Y HA 0.254 4.800 4.550 -0.006 0.000 0.294 232 Y C 1.996 177.878 175.900 -0.029 0.000 1.120 232 Y CA 0.808 58.886 58.100 -0.036 0.000 1.159 232 Y CB -0.309 38.115 38.460 -0.060 0.000 1.024 232 Y HN 0.627 nan 8.280 nan 0.000 0.532 233 G N -1.254 107.634 108.800 0.148 0.000 3.495 233 G HA2 0.206 4.163 3.960 -0.006 0.000 0.178 233 G HA3 0.206 4.163 3.960 -0.006 0.000 0.178 233 G C 0.599 175.552 174.900 0.088 0.000 1.262 233 G CA 0.180 45.335 45.100 0.091 0.000 1.096 233 G HN 0.003 nan 8.290 nan 0.000 0.727 234 V N -0.589 119.392 119.914 0.112 0.000 3.078 234 V HA 0.452 4.569 4.120 -0.006 0.000 0.265 234 V C 1.096 177.258 176.094 0.113 0.000 1.122 234 V CA 0.813 63.190 62.300 0.129 0.000 1.141 234 V CB -1.151 30.789 31.823 0.196 0.000 0.735 234 V HN 2.185 nan 8.190 nan 0.000 0.498 235 G N -1.969 106.889 108.800 0.097 0.000 2.931 235 G HA2 0.538 4.495 3.960 -0.006 0.000 0.675 235 G HA3 0.538 4.495 3.960 -0.006 0.000 0.675 235 G C -0.427 174.520 174.900 0.079 0.000 1.339 235 G CA -0.263 44.880 45.100 0.073 0.000 0.866 235 G HN 1.809 nan 8.290 nan 0.000 0.616 236 G N -0.287 108.541 108.800 0.046 0.000 2.377 236 G HA2 0.614 4.571 3.960 -0.006 0.000 0.297 236 G HA3 0.614 4.571 3.960 -0.006 0.000 0.297 236 G C -1.225 173.688 174.900 0.022 0.000 1.547 236 G CA -0.548 44.584 45.100 0.053 0.000 0.833 236 G HN 1.156 nan 8.290 nan 0.000 0.583 237 I N 1.510 122.125 120.570 0.074 0.000 2.382 237 I HA 0.297 4.464 4.170 -0.006 0.000 0.286 237 I C -2.301 173.835 176.117 0.030 0.000 1.002 237 I CA -2.132 59.224 61.300 0.093 0.000 1.135 237 I CB 2.656 40.816 38.000 0.267 0.000 1.288 237 I HN 0.105 nan 8.210 nan 0.000 0.448 238 P HA -0.036 nan 4.420 nan 0.000 0.261 238 P C -0.556 176.703 177.300 -0.069 0.000 1.203 238 P CA 0.204 63.215 63.100 -0.149 0.000 0.767 238 P CB -0.050 31.638 31.700 -0.020 0.000 0.785 239 Y N 1.953 122.264 120.300 0.017 0.000 2.681 239 Y HA 0.463 5.010 4.550 -0.006 0.000 0.267 239 Y C 0.315 176.218 175.900 0.005 0.000 1.166 239 Y CA -1.168 56.945 58.100 0.022 0.000 1.209 239 Y CB -0.196 38.151 38.460 -0.189 0.000 1.161 239 Y HN 0.087 nan 8.280 nan 0.000 0.534 240 R N 0.883 121.413 120.500 0.052 0.000 2.343 240 R HA 0.535 4.871 4.340 -0.006 0.000 0.320 240 R C 0.952 177.287 176.300 0.059 0.000 0.956 240 R CA 0.097 56.252 56.100 0.091 0.000 0.836 240 R CB 0.685 30.986 30.300 0.002 0.000 1.151 240 R HN 0.593 nan 8.270 nan 0.000 0.450 241 G N 2.271 111.115 108.800 0.074 0.000 2.168 241 G HA2 -0.266 3.690 3.960 -0.006 0.000 0.257 241 G HA3 -0.266 3.690 3.960 -0.006 0.000 0.257 241 G C -0.204 174.727 174.900 0.051 0.000 0.997 241 G CA 0.819 45.949 45.100 0.051 0.000 0.708 241 G HN 0.640 nan 8.290 nan 0.000 0.520 242 T N -0.454 114.143 114.554 0.072 0.000 2.900 242 T HA 0.495 4.842 4.350 -0.006 0.000 0.303 242 T C 0.202 174.960 174.700 0.097 0.000 1.142 242 T CA 0.132 62.273 62.100 0.069 0.000 1.007 242 T CB 1.584 70.489 68.868 0.063 0.000 1.156 242 T HN 0.187 nan 8.240 nan 0.000 0.490 243 D N 1.252 121.699 120.400 0.079 0.000 2.340 243 D HA 0.043 4.679 4.640 -0.006 0.000 0.217 243 D C 1.732 178.085 176.300 0.088 0.000 1.081 243 D CA -0.249 53.803 54.000 0.087 0.000 0.842 243 D CB -0.057 40.776 40.800 0.053 0.000 0.934 243 D HN 0.242 nan 8.370 nan 0.000 0.511 244 L N 0.001 121.279 121.223 0.091 0.000 1.990 244 L HA -0.095 4.242 4.340 -0.006 0.000 0.213 244 L C 2.006 178.933 176.870 0.096 0.000 1.072 244 L CA 1.642 56.525 54.840 0.073 0.000 0.755 244 L CB -0.902 41.196 42.059 0.065 0.000 0.889 244 L HN 0.101 nan 8.230 nan 0.000 0.432 245 F N 0.433 120.421 119.950 0.062 0.000 2.126 245 F HA -0.261 4.263 4.527 -0.006 0.000 0.299 245 F C 2.573 178.406 175.800 0.054 0.000 1.096 245 F CA 2.067 60.118 58.000 0.084 0.000 1.255 245 F CB -0.232 38.875 39.000 0.178 0.000 0.997 245 F HN 0.384 nan 8.300 nan 0.000 0.479 246 E N -0.233 120.016 120.200 0.081 0.000 2.085 246 E HA -0.193 4.153 4.350 -0.006 0.000 0.194 246 E C 2.102 178.645 176.600 -0.095 0.000 0.994 246 E CA 1.727 58.119 56.400 -0.012 0.000 0.801 246 E CB -0.188 29.553 29.700 0.069 0.000 0.743 246 E HN 0.334 nan 8.360 nan 0.000 0.453 247 V N 0.395 120.272 119.914 -0.062 0.000 2.379 247 V HA -0.190 3.926 4.120 -0.006 0.000 0.245 247 V C 2.398 178.425 176.094 -0.113 0.000 1.044 247 V CA 1.210 63.470 62.300 -0.066 0.000 1.036 247 V CB -0.039 31.763 31.823 -0.034 0.000 0.664 247 V HN 0.210 nan 8.190 nan 0.000 0.453 248 V N -0.077 119.742 119.914 -0.157 0.000 2.407 248 V HA -0.239 3.877 4.120 -0.006 0.000 0.248 248 V C 2.565 178.516 176.094 -0.239 0.000 1.055 248 V CA 2.235 64.427 62.300 -0.181 0.000 1.049 248 V CB -0.597 31.119 31.823 -0.179 0.000 0.662 248 V HN 0.559 nan 8.190 nan 0.000 0.455 249 S N 0.239 115.716 115.700 -0.372 0.000 2.400 249 S HA -0.178 4.289 4.470 -0.006 0.000 0.232 249 S C 2.137 176.637 174.600 -0.165 0.000 1.025 249 S CA 1.813 59.817 58.200 -0.327 0.000 0.993 249 S CB -0.177 62.788 63.200 -0.390 0.000 0.808 249 S HN 0.724 nan 8.310 nan 0.000 0.478 250 S N 1.105 116.730 115.700 -0.126 0.000 2.427 250 S HA 0.182 4.649 4.470 -0.006 0.000 0.224 250 S C 1.734 176.297 174.600 -0.062 0.000 1.047 250 S CA 0.219 58.374 58.200 -0.075 0.000 0.953 250 S CB -0.194 62.974 63.200 -0.054 0.000 0.824 250 S HN 0.316 nan 8.310 nan 0.000 0.502 251 I N 3.333 123.864 120.570 -0.066 0.000 2.286 251 I HA -0.123 4.043 4.170 -0.006 0.000 0.248 251 I C 2.642 178.734 176.117 -0.043 0.000 1.115 251 I CA 1.532 62.804 61.300 -0.046 0.000 1.392 251 I CB -1.728 36.245 38.000 -0.044 0.000 1.065 251 I HN 0.409 nan 8.210 nan 0.000 0.418 252 S N 0.512 116.176 115.700 -0.059 0.000 2.537 252 S HA -0.139 4.328 4.470 -0.006 0.000 0.240 252 S C 1.697 176.276 174.600 -0.035 0.000 0.981 252 S CA 0.783 58.955 58.200 -0.048 0.000 0.948 252 S CB -0.363 62.799 63.200 -0.063 0.000 0.759 252 S HN 0.480 nan 8.310 nan 0.000 0.531 253 K N 0.066 120.444 120.400 -0.036 0.000 2.356 253 K HA 0.238 4.554 4.320 -0.006 0.000 0.195 253 K C 2.193 178.781 176.600 -0.021 0.000 1.037 253 K CA 0.290 56.561 56.287 -0.027 0.000 1.014 253 K CB 0.090 32.572 32.500 -0.030 0.000 0.815 253 K HN 0.230 nan 8.250 nan 0.000 0.507 254 R N 1.271 121.759 120.500 -0.019 0.000 2.167 254 R HA 0.185 4.522 4.340 -0.006 0.000 0.201 254 R C 0.405 176.700 176.300 -0.008 0.000 1.024 254 R CA 0.591 56.682 56.100 -0.013 0.000 1.053 254 R CB 0.269 30.562 30.300 -0.011 0.000 0.987 254 R HN 0.173 nan 8.270 nan 0.000 0.493 255 I N -2.631 117.935 120.570 -0.006 0.000 2.994 255 I HA 0.627 4.794 4.170 -0.006 0.000 0.306 255 I C -2.660 173.457 176.117 0.001 0.000 1.195 255 I CA -3.107 58.194 61.300 0.003 0.000 1.001 255 I CB 2.847 40.859 38.000 0.020 0.000 1.244 255 I HN -0.177 nan 8.210 nan 0.000 0.437 256 P HA 0.127 nan 4.420 nan 0.000 0.271 256 P C -0.733 176.569 177.300 0.004 0.000 1.216 256 P CA -0.091 63.011 63.100 0.003 0.000 0.771 256 P CB 1.578 33.282 31.700 0.006 0.000 0.864 257 V N 4.884 124.794 119.914 -0.005 0.000 2.304 257 V HA 0.142 4.258 4.120 -0.006 0.000 0.278 257 V C 0.413 176.504 176.094 -0.005 0.000 1.018 257 V CA -0.668 61.626 62.300 -0.010 0.000 0.814 257 V CB 1.675 33.483 31.823 -0.026 0.000 1.021 257 V HN 0.284 nan 8.190 nan 0.000 0.440 258 V N 6.189 126.102 119.914 -0.001 0.000 2.509 258 V HA 0.431 4.548 4.120 -0.006 0.000 0.284 258 V C -0.171 175.921 176.094 -0.003 0.000 1.047 258 V CA -0.568 61.733 62.300 0.001 0.000 0.952 258 V CB 1.752 33.579 31.823 0.006 0.000 0.988 258 V HN 0.621 nan 8.190 nan 0.000 0.469 259 L N 5.524 126.748 121.223 0.000 0.000 2.298 259 L HA 0.670 5.006 4.340 -0.006 0.000 0.284 259 L C 0.248 177.115 176.870 -0.004 0.000 1.013 259 L CA 0.757 55.593 54.840 -0.006 0.000 0.824 259 L CB 1.454 43.516 42.059 0.005 0.000 1.221 259 L HN 0.829 nan 8.230 nan 0.000 0.418 260 T N 1.630 116.175 114.554 -0.014 0.000 2.819 260 T HA 0.582 4.928 4.350 -0.006 0.000 0.271 260 T C -0.493 174.197 174.700 -0.016 0.000 0.986 260 T CA -0.564 61.530 62.100 -0.010 0.000 0.989 260 T CB 1.471 70.331 68.868 -0.013 0.000 1.396 260 T HN 0.587 nan 8.240 nan 0.000 0.597 261 T N -0.417 114.130 114.554 -0.011 0.000 2.900 261 T HA 0.294 4.640 4.350 -0.006 0.000 0.295 261 T C 0.465 175.160 174.700 -0.009 0.000 1.044 261 T CA -0.527 61.570 62.100 -0.004 0.000 0.995 261 T CB 1.788 70.668 68.868 0.019 0.000 1.072 261 T HN 0.512 nan 8.240 nan 0.000 0.473 262 Q N 1.347 121.150 119.800 0.005 0.000 2.291 262 Q HA 0.185 4.521 4.340 -0.006 0.000 0.205 262 Q C 0.949 176.946 176.000 -0.004 0.000 0.970 262 Q CA 0.765 56.572 55.803 0.007 0.000 0.876 262 Q CB 0.005 28.773 28.738 0.049 0.000 0.935 262 Q HN 0.755 nan 8.270 nan 0.000 0.455 263 A N 0.640 123.463 122.820 0.005 0.000 2.407 263 A HA 0.207 4.524 4.320 -0.006 0.000 0.248 263 A C 0.993 178.532 177.584 -0.074 0.000 1.082 263 A CA -0.219 51.813 52.037 -0.008 0.000 0.785 263 A CB 0.071 19.092 19.000 0.034 0.000 1.020 263 A HN 0.467 nan 8.150 nan 0.000 0.489 264 I N -1.801 118.665 120.570 -0.174 0.000 3.035 264 I HA 0.204 4.371 4.170 -0.006 0.000 0.271 264 I C -0.246 175.611 176.117 -0.433 0.000 1.190 264 I CA 0.149 61.232 61.300 -0.362 0.000 1.472 264 I CB -0.136 37.534 38.000 -0.551 0.000 1.116 264 I HN 0.479 nan 8.210 nan 0.000 0.443 265 Y N 2.076 122.385 120.300 0.015 0.000 2.446 265 Y HA 0.437 4.984 4.550 -0.006 0.000 0.338 265 Y C 0.427 176.341 175.900 0.024 0.000 1.055 265 Y CA -1.015 57.097 58.100 0.020 0.000 1.101 265 Y CB 0.923 39.396 38.460 0.021 0.000 1.221 265 Y HN 0.082 nan 8.280 nan 0.000 0.460 266 D N -0.833 119.681 120.400 0.189 0.000 2.078 266 D HA -0.167 4.469 4.640 -0.006 0.000 0.169 266 D C 0.884 177.232 176.300 0.080 0.000 1.364 266 D CA 1.692 55.762 54.000 0.116 0.000 1.286 266 D CB -1.324 39.540 40.800 0.107 0.000 1.274 266 D HN 1.164 nan 8.370 nan 0.000 0.522 267 G N -0.389 108.450 108.800 0.065 0.000 2.593 267 G HA2 -0.131 3.826 3.960 -0.006 0.000 0.237 267 G HA3 -0.131 3.826 3.960 -0.006 0.000 0.237 267 G C -0.318 174.611 174.900 0.048 0.000 1.312 267 G CA 0.049 45.175 45.100 0.044 0.000 0.896 267 G HN 0.821 nan 8.290 nan 0.000 0.574 268 V N 1.202 121.140 119.914 0.041 0.000 2.612 268 V HA 0.636 4.753 4.120 -0.006 0.000 0.301 268 V C -0.297 175.828 176.094 0.051 0.000 1.046 268 V CA 0.678 63.006 62.300 0.047 0.000 0.946 268 V CB 1.760 33.603 31.823 0.034 0.000 1.003 268 V HN 0.978 nan 8.190 nan 0.000 0.459 269 D N 3.316 123.755 120.400 0.065 0.000 2.328 269 D HA 0.243 4.880 4.640 -0.006 0.000 0.243 269 D C 0.361 176.705 176.300 0.072 0.000 1.324 269 D CA -0.343 53.692 54.000 0.059 0.000 0.966 269 D CB 0.854 41.688 40.800 0.056 0.000 1.324 269 D HN 0.345 nan 8.370 nan 0.000 0.549 270 L N 1.824 123.084 121.223 0.062 0.000 2.622 270 L HA 0.031 4.368 4.340 -0.006 0.000 0.233 270 L C 1.541 178.452 176.870 0.068 0.000 1.156 270 L CA 0.557 55.442 54.840 0.075 0.000 0.866 270 L CB 0.070 42.169 42.059 0.067 0.000 0.980 270 L HN 0.413 nan 8.230 nan 0.000 0.448 271 Q N -0.713 119.113 119.800 0.044 0.000 2.352 271 Q HA -0.001 4.335 4.340 -0.006 0.000 0.212 271 Q C 1.933 177.926 176.000 -0.012 0.000 0.888 271 Q CA 0.168 55.984 55.803 0.021 0.000 0.934 271 Q CB 0.410 29.153 28.738 0.007 0.000 1.093 271 Q HN 0.419 nan 8.270 nan 0.000 0.523 272 R N -0.565 119.922 120.500 -0.022 0.000 2.092 272 R HA -0.073 4.264 4.340 -0.006 0.000 0.231 272 R C -0.039 176.054 176.300 -0.346 0.000 1.119 272 R CA 1.039 57.038 56.100 -0.168 0.000 0.970 272 R CB 0.343 30.550 30.300 -0.154 0.000 0.864 272 R HN 0.009 nan 8.270 nan 0.000 0.440 273 Y N -0.936 119.381 120.300 0.029 0.000 2.598 273 Y HA 0.216 4.763 4.550 -0.006 0.000 0.340 273 Y C 0.898 176.820 175.900 0.036 0.000 1.038 273 Y CA -0.940 57.178 58.100 0.029 0.000 1.100 273 Y CB 1.475 39.952 38.460 0.029 0.000 1.281 273 Y HN -0.271 nan 8.280 nan 0.000 0.488 274 K N 0.081 120.617 120.400 0.226 0.000 2.032 274 K HA -0.147 4.169 4.320 -0.006 0.000 0.209 274 K C 1.438 178.133 176.600 0.159 0.000 1.048 274 K CA 1.974 58.349 56.287 0.146 0.000 0.927 274 K CB -0.356 32.223 32.500 0.131 0.000 0.712 274 K HN 0.589 nan 8.250 nan 0.000 0.441 275 V N 0.790 120.811 119.914 0.180 0.000 2.380 275 V HA -0.231 3.885 4.120 -0.006 0.000 0.251 275 V C 2.391 178.572 176.094 0.144 0.000 1.063 275 V CA 2.176 64.564 62.300 0.147 0.000 1.055 275 V CB -1.002 30.831 31.823 0.016 0.000 0.657 275 V HN 0.638 nan 8.190 nan 0.000 0.455 276 G N -0.440 108.459 108.800 0.166 0.000 2.422 276 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.218 276 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.218 276 G C 1.763 176.740 174.900 0.127 0.000 1.146 276 G CA 0.535 45.723 45.100 0.147 0.000 0.769 276 G HN 0.445 nan 8.290 nan 0.000 0.547 277 R N -0.163 120.406 120.500 0.114 0.000 2.090 277 R HA 0.134 4.471 4.340 -0.006 0.000 0.228 277 R C 2.545 178.907 176.300 0.105 0.000 1.110 277 R CA 0.752 56.906 56.100 0.091 0.000 0.973 277 R CB -0.304 30.035 30.300 0.065 0.000 0.869 277 R HN 0.408 nan 8.270 nan 0.000 0.440 278 I N 0.677 121.311 120.570 0.107 0.000 2.361 278 I HA -0.210 3.957 4.170 -0.006 0.000 0.251 278 I C 2.591 178.892 176.117 0.307 0.000 1.133 278 I CA 1.079 62.448 61.300 0.116 0.000 1.413 278 I CB -0.498 37.459 38.000 -0.071 0.000 1.073 278 I HN 0.123 nan 8.210 nan 0.000 0.424 279 A N 1.344 124.341 122.820 0.294 0.000 1.877 279 A HA -0.134 4.183 4.320 -0.006 0.000 0.216 279 A C 2.356 180.058 177.584 0.195 0.000 1.186 279 A CA 1.326 53.559 52.037 0.327 0.000 0.620 279 A CB -0.802 18.331 19.000 0.220 0.000 0.822 279 A HN 0.371 nan 8.150 nan 0.000 0.443 280 L N -0.646 120.661 121.223 0.139 0.000 2.083 280 L HA -0.210 4.126 4.340 -0.006 0.000 0.209 280 L C 2.644 179.567 176.870 0.088 0.000 1.083 280 L CA 1.586 56.481 54.840 0.091 0.000 0.752 280 L CB -0.530 41.572 42.059 0.071 0.000 0.899 280 L HN 0.522 nan 8.230 nan 0.000 0.433 281 E N 0.032 120.302 120.200 0.116 0.000 2.077 281 E HA -0.218 4.129 4.350 -0.006 0.000 0.193 281 E C 2.099 178.760 176.600 0.100 0.000 0.989 281 E CA 1.143 57.606 56.400 0.105 0.000 0.800 281 E CB -0.165 29.608 29.700 0.122 0.000 0.746 281 E HN 0.486 nan 8.360 nan 0.000 0.452 282 A N 0.252 123.159 122.820 0.146 0.000 2.248 282 A HA 0.064 4.381 4.320 -0.006 0.000 0.210 282 A C 1.751 179.312 177.584 -0.038 0.000 1.174 282 A CA 1.162 53.205 52.037 0.010 0.000 0.750 282 A CB -0.477 18.431 19.000 -0.153 0.000 0.780 282 A HN 0.399 nan 8.150 nan 0.000 0.478 283 G N -2.240 106.565 108.800 0.007 0.000 2.159 283 G HA2 -0.172 3.784 3.960 -0.006 0.000 0.227 283 G HA3 -0.172 3.784 3.960 -0.006 0.000 0.227 283 G C 0.133 175.031 174.900 -0.004 0.000 0.986 283 G CA -0.015 45.081 45.100 -0.006 0.000 0.651 283 G HN 0.766 nan 8.290 nan 0.000 0.523 284 V N 1.696 121.617 119.914 0.011 0.000 2.686 284 V HA 0.437 4.553 4.120 -0.006 0.000 0.295 284 V C 1.082 177.187 176.094 0.019 0.000 1.055 284 V CA -0.033 62.275 62.300 0.014 0.000 1.050 284 V CB 1.432 33.276 31.823 0.034 0.000 0.984 284 V HN 0.307 nan 8.190 nan 0.000 0.482 285 I N 6.480 127.057 120.570 0.012 0.000 2.321 285 I HA 0.336 4.503 4.170 -0.006 0.000 0.291 285 I C -2.343 173.781 176.117 0.013 0.000 0.998 285 I CA -1.968 59.338 61.300 0.011 0.000 1.227 285 I CB 1.635 39.637 38.000 0.004 0.000 1.368 285 I HN 0.444 nan 8.210 nan 0.000 0.466 286 P HA 0.127 nan 4.420 nan 0.000 0.275 286 P C 0.062 177.368 177.300 0.009 0.000 1.227 286 P CA -0.267 62.844 63.100 0.018 0.000 0.781 286 P CB 1.171 32.885 31.700 0.023 0.000 0.906 287 A N 2.717 125.542 122.820 0.008 0.000 2.275 287 A HA 0.449 4.765 4.320 -0.006 0.000 0.212 287 A C 1.343 178.928 177.584 0.003 0.000 1.201 287 A CA 0.875 52.913 52.037 0.001 0.000 0.843 287 A CB -1.270 17.729 19.000 -0.001 0.000 0.873 287 A HN 0.718 nan 8.150 nan 0.000 0.492 288 G N 0.970 109.776 108.800 0.010 0.000 2.583 288 G HA2 -0.312 3.645 3.960 -0.006 0.000 0.292 288 G HA3 -0.312 3.645 3.960 -0.006 0.000 0.292 288 G C -0.016 174.894 174.900 0.015 0.000 1.203 288 G CA 0.469 45.577 45.100 0.014 0.000 0.987 288 G HN 0.990 nan 8.290 nan 0.000 0.554 292 K N 0.672 121.015 120.400 -0.096 0.000 2.063 292 K HA -0.043 4.274 4.320 -0.006 0.000 0.208 292 K C 1.961 178.489 176.600 -0.120 0.000 1.048 292 K CA 2.108 58.347 56.287 -0.080 0.000 0.928 292 K CB -0.401 32.054 32.500 -0.075 0.000 0.713 292 K HN 0.737 nan 8.250 nan 0.000 0.442 293 E N -0.244 119.802 120.200 -0.258 0.000 2.051 293 E HA -0.134 4.212 4.350 -0.006 0.000 0.192 293 E C 1.924 178.414 176.600 -0.183 0.000 0.991 293 E CA 1.399 57.528 56.400 -0.451 0.000 0.799 293 E CB -0.312 28.995 29.700 -0.655 0.000 0.748 293 E HN 0.346 nan 8.360 nan 0.000 0.449 294 A N 0.480 123.231 122.820 -0.115 0.000 1.902 294 A HA -0.199 4.118 4.320 -0.006 0.000 0.217 294 A C 2.357 179.979 177.584 0.065 0.000 1.181 294 A CA 2.035 54.081 52.037 0.014 0.000 0.623 294 A CB -1.051 17.937 19.000 -0.020 0.000 0.818 294 A HN 0.265 nan 8.150 nan 0.000 0.443 295 T N 0.349 114.907 114.554 0.007 0.000 2.708 295 T HA -0.112 4.234 4.350 -0.006 0.000 0.266 295 T C 1.812 176.532 174.700 0.032 0.000 1.037 295 T CA 1.611 63.715 62.100 0.008 0.000 1.146 295 T CB -0.412 68.456 68.868 0.000 0.000 0.865 295 T HN 0.421 nan 8.240 nan 0.000 0.435 296 I N 0.772 121.385 120.570 0.072 0.000 2.142 296 I HA -0.189 3.978 4.170 -0.006 0.000 0.240 296 I C 2.928 179.140 176.117 0.158 0.000 1.078 296 I CA 1.315 62.702 61.300 0.145 0.000 1.343 296 I CB -0.549 37.608 38.000 0.261 0.000 1.046 296 I HN 0.268 nan 8.210 nan 0.000 0.405 297 T N 0.289 114.937 114.554 0.157 0.000 2.746 297 T HA -0.251 4.096 4.350 -0.006 0.000 0.267 297 T C 2.001 176.723 174.700 0.036 0.000 1.039 297 T CA 1.761 63.938 62.100 0.128 0.000 1.142 297 T CB -0.122 68.783 68.868 0.063 0.000 0.866 297 T HN 0.242 nan 8.240 nan 0.000 0.444 298 K N -0.079 120.233 120.400 -0.147 0.000 2.057 298 K HA 0.073 4.389 4.320 -0.006 0.000 0.206 298 K C 1.391 177.904 176.600 -0.146 0.000 1.050 298 K CA 0.358 56.285 56.287 -0.600 0.000 0.935 298 K CB -0.296 31.779 32.500 -0.708 0.000 0.715 298 K HN 0.366 nan 8.250 nan 0.000 0.439 302 I N 1.745 122.410 120.570 0.158 0.000 2.179 302 I HA -0.299 3.868 4.170 -0.006 0.000 0.242 302 I C 2.045 178.145 176.117 -0.028 0.000 1.088 302 I CA 1.715 63.002 61.300 -0.021 0.000 1.357 302 I CB -0.580 37.427 38.000 0.013 0.000 1.051 302 I HN -0.038 nan 8.210 nan 0.000 0.409 303 L N 0.415 121.647 121.223 0.015 0.000 2.353 303 L HA -0.101 4.235 4.340 -0.006 0.000 0.220 303 L C 2.374 179.199 176.870 -0.074 0.000 1.133 303 L CA 0.969 55.800 54.840 -0.014 0.000 0.798 303 L CB -0.797 41.274 42.059 0.020 0.000 0.922 303 L HN 0.309 nan 8.230 nan 0.000 0.445 304 G N -1.985 106.756 108.800 -0.098 0.000 2.744 304 G HA2 -0.120 3.837 3.960 -0.006 0.000 0.211 304 G HA3 -0.120 3.837 3.960 -0.006 0.000 0.211 304 G C 1.267 175.846 174.900 -0.536 0.000 1.143 304 G CA 0.160 45.089 45.100 -0.284 0.000 0.788 304 G HN 0.468 nan 8.290 nan 0.000 0.534 305 H N -1.508 117.392 119.070 -0.283 0.000 2.927 305 H HA 0.151 4.703 4.556 -0.006 0.000 0.255 305 H C 0.300 175.513 175.328 -0.190 0.000 0.974 305 H CA 0.939 56.819 56.048 -0.280 0.000 1.199 305 H CB 1.396 30.903 29.762 -0.425 0.000 1.447 305 H HN 0.288 nan 8.280 nan 0.000 0.467 306 T N -0.167 114.350 114.554 -0.061 0.000 2.885 306 T HA 0.289 4.635 4.350 -0.006 0.000 0.322 306 T C -0.487 174.183 174.700 -0.049 0.000 1.387 306 T CA -0.667 61.400 62.100 -0.055 0.000 1.041 306 T CB 2.284 71.124 68.868 -0.045 0.000 1.287 306 T HN 0.092 nan 8.240 nan 0.000 0.491 307 K N 1.598 121.971 120.400 -0.044 0.000 2.374 307 K HA 0.245 4.561 4.320 -0.006 0.000 0.202 307 K C 0.686 177.270 176.600 -0.026 0.000 1.040 307 K CA -0.402 55.864 56.287 -0.034 0.000 1.085 307 K CB 0.354 32.833 32.500 -0.036 0.000 0.873 307 K HN 0.456 nan 8.250 nan 0.000 0.539 308 N N 2.597 121.281 118.700 -0.028 0.000 2.431 308 N HA -0.008 4.728 4.740 -0.006 0.000 0.265 308 N C 0.938 176.436 175.510 -0.019 0.000 1.184 308 N CA 0.062 53.098 53.050 -0.023 0.000 0.943 308 N CB 0.600 39.073 38.487 -0.024 0.000 1.080 308 N HN -0.038 nan 8.380 nan 0.000 0.477 309 I N 2.989 123.550 120.570 -0.016 0.000 2.091 309 I HA -0.280 3.887 4.170 -0.006 0.000 0.239 309 I C 1.864 177.973 176.117 -0.012 0.000 1.061 309 I CA 1.443 62.736 61.300 -0.013 0.000 1.317 309 I CB -0.817 37.176 38.000 -0.012 0.000 1.031 309 I HN 0.590 nan 8.210 nan 0.000 0.401 310 E N 0.510 120.703 120.200 -0.011 0.000 2.153 310 E HA -0.238 4.108 4.350 -0.006 0.000 0.194 310 E C 2.010 178.603 176.600 -0.012 0.000 0.988 310 E CA 0.956 57.351 56.400 -0.009 0.000 0.811 310 E CB -0.315 29.380 29.700 -0.008 0.000 0.746 310 E HN 0.577 nan 8.360 nan 0.000 0.466 311 E N 0.587 120.777 120.200 -0.016 0.000 2.077 311 E HA -0.127 4.220 4.350 -0.006 0.000 0.193 311 E C 2.088 178.675 176.600 -0.021 0.000 0.989 311 E CA 0.958 57.345 56.400 -0.020 0.000 0.800 311 E CB 0.180 29.864 29.700 -0.026 0.000 0.746 311 E HN -0.014 nan 8.360 nan 0.000 0.452 312 V N 1.347 121.249 119.914 -0.019 0.000 2.407 312 V HA -0.248 3.869 4.120 -0.006 0.000 0.248 312 V C 2.426 178.512 176.094 -0.013 0.000 1.055 312 V CA 1.953 64.243 62.300 -0.017 0.000 1.049 312 V CB -0.441 31.375 31.823 -0.012 0.000 0.662 312 V HN 0.266 nan 8.190 nan 0.000 0.455 313 K N -0.441 119.953 120.400 -0.010 0.000 2.148 313 K HA -0.198 4.118 4.320 -0.006 0.000 0.204 313 K C 2.200 178.795 176.600 -0.007 0.000 1.050 313 K CA 1.435 57.718 56.287 -0.007 0.000 0.942 313 K CB -0.016 32.482 32.500 -0.004 0.000 0.724 313 K HN 0.565 nan 8.250 nan 0.000 0.446 314 Q N 0.479 120.273 119.800 -0.009 0.000 2.046 314 Q HA -0.036 4.300 4.340 -0.006 0.000 0.200 314 Q C 1.067 177.061 176.000 -0.009 0.000 0.975 314 Q CA 0.707 56.505 55.803 -0.008 0.000 0.836 314 Q CB -0.084 28.648 28.738 -0.010 0.000 0.896 314 Q HN 0.237 nan 8.270 nan 0.000 0.428 318 K N 1.300 121.692 120.400 -0.013 0.000 2.205 318 K HA 0.354 4.670 4.320 -0.006 0.000 0.279 318 K C -0.685 175.899 176.600 -0.027 0.000 1.027 318 K CA -0.681 55.598 56.287 -0.013 0.000 0.932 318 K CB 0.613 33.111 32.500 -0.004 0.000 1.032 318 K HN 0.021 nan 8.250 nan 0.000 0.466 319 N N 5.568 124.242 118.700 -0.043 0.000 2.402 319 N HA 0.016 4.752 4.740 -0.006 0.000 0.259 319 N C 0.753 176.201 175.510 -0.103 0.000 1.167 319 N CA -0.185 52.810 53.050 -0.092 0.000 0.949 319 N CB 0.282 38.700 38.487 -0.115 0.000 1.212 319 N HN 0.525 nan 8.380 nan 0.000 0.493 320 I N 1.110 121.635 120.570 -0.075 0.000 2.400 320 I HA -0.026 4.141 4.170 -0.006 0.000 0.248 320 I C 1.339 177.372 176.117 -0.140 0.000 1.109 320 I CA 1.036 62.311 61.300 -0.040 0.000 1.425 320 I CB -0.872 37.164 38.000 0.061 0.000 1.094 320 I HN 0.514 nan 8.210 nan 0.000 0.425 321 T N -0.517 113.842 114.554 -0.325 0.000 4.047 321 T HA 0.424 4.771 4.350 -0.006 0.000 0.286 321 T C 0.754 174.751 174.700 -1.171 0.000 0.945 321 T CA 0.515 62.282 62.100 -0.556 0.000 1.079 321 T CB -0.793 67.873 68.868 -0.337 0.000 1.094 321 T HN 0.568 nan 8.240 nan 0.000 0.492 322 G N 2.304 110.269 108.800 -1.391 0.000 2.159 322 G HA2 -0.273 3.683 3.960 -0.006 0.000 0.256 322 G HA3 -0.273 3.683 3.960 -0.006 0.000 0.256 322 G C 0.850 175.332 174.900 -0.698 0.000 0.977 322 G CA 0.700 44.925 45.100 -1.457 0.000 0.652 322 G HN 0.671 nan 8.290 nan 0.000 0.531 323 E N 0.074 119.981 120.200 -0.489 0.000 2.274 323 E HA 0.074 4.420 4.350 -0.006 0.000 0.194 323 E C 1.313 177.799 176.600 -0.191 0.000 0.996 323 E CA 1.203 57.424 56.400 -0.298 0.000 0.840 323 E CB -0.101 29.519 29.700 -0.133 0.000 0.772 323 E HN 1.336 nan 8.360 nan 0.000 0.491 324 L N -1.391 119.730 121.223 -0.170 0.000 2.393 324 L HA 0.628 4.964 4.340 -0.006 0.000 0.260 324 L C -0.843 175.994 176.870 -0.055 0.000 1.002 324 L CA -0.841 53.948 54.840 -0.084 0.000 0.818 324 L CB 2.516 44.545 42.059 -0.051 0.000 1.369 324 L HN -0.311 nan 8.230 nan 0.000 0.412 325 T N 1.450 116.000 114.554 -0.006 0.000 2.882 325 T HA 0.469 4.816 4.350 -0.006 0.000 0.287 325 T C 0.150 174.858 174.700 0.013 0.000 0.992 325 T CA -0.645 61.467 62.100 0.020 0.000 1.076 325 T CB 0.831 69.728 68.868 0.049 0.000 0.961 325 T HN 0.484 nan 8.240 nan 0.000 0.490 326 R N 1.153 121.663 120.500 0.018 0.000 2.802 326 R HA 0.045 4.381 4.340 -0.006 0.000 0.264 326 R C 0.633 176.942 176.300 0.015 0.000 0.996 326 R CA 0.065 56.174 56.100 0.016 0.000 1.123 326 R CB -0.250 30.063 30.300 0.021 0.000 0.996 326 R HN 0.639 nan 8.270 nan 0.000 0.444 327 V N 0.898 120.820 119.914 0.013 0.000 6.401 327 V HA -0.267 3.850 4.120 -0.006 0.000 0.347 327 V C -1.113 174.988 176.094 0.011 0.000 0.414 327 V CA 1.352 63.659 62.300 0.012 0.000 0.702 327 V CB -1.111 30.720 31.823 0.012 0.000 0.288 327 V HN 0.956 nan 8.190 nan 0.000 1.264 328 S N 0.000 115.705 115.700 0.009 0.000 2.498 328 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 328 S CA 0.000 58.205 58.200 0.008 0.000 1.107 328 S CB 0.000 63.207 63.200 0.011 0.000 0.593 328 S HN 0.000 nan 8.310 nan 0.000 0.517