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 1jg6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKIAIINMGN NVINFKTVPS SETIYLFKVI SEMGLNVDII SLKNGVYTKS DATA SEQUENCE FDEVDVNDYD RLIVVNSSIN FFGGKPNLAI LSAQKFMAKY KSKIYYLFTD DATA SEQUENCE IRLPFSQSWP NVKNRPWAYL YTEEELLIKS PIKVISQGIN LDIAKAAHKK DATA SEQUENCE VDNVIEFEYF PIEQYKIHMN DFQLSKPTKK TLDVIYGGSF RSGQRESKMV DATA SEQUENCE EFLFDTGLNI EFFGNAREKQ FKNPKYPWTK APVFTGKIPM NMVSEKNSQA DATA SEQUENCE IAALIIGDKN YNDNFITLRV WETMASDAVM LIDEEFDTKH RIINDARFYV DATA SEQUENCE NNRAELIDRV NELKHSDVLR KEMLSIQHDI LNKTRAKKAE WQDAFKKAID DATA SEQUENCE L 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.055 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 K N 4.741 125.192 120.400 0.085 0.000 2.323 2 K HA 0.869 5.204 4.320 0.025 0.000 0.259 2 K C -1.681 175.087 176.600 0.281 0.000 0.947 2 K CA -0.272 56.106 56.287 0.150 0.000 0.819 2 K CB 1.175 33.707 32.500 0.054 0.000 1.109 2 K HN 0.780 nan 8.250 nan 0.000 0.429 3 I N 2.784 123.527 120.570 0.290 0.000 2.493 3 I HA 0.601 4.786 4.170 0.025 0.000 0.298 3 I C -0.491 175.717 176.117 0.152 0.000 0.998 3 I CA -1.263 60.169 61.300 0.219 0.000 1.137 3 I CB 2.151 40.217 38.000 0.110 0.000 1.310 3 I HN 0.685 nan 8.210 nan 0.000 0.445 4 A N 6.962 129.719 122.820 -0.106 0.000 2.331 4 A HA 0.810 5.145 4.320 0.025 0.000 0.320 4 A C -1.015 176.482 177.584 -0.145 0.000 1.138 4 A CA -0.489 51.303 52.037 -0.408 0.000 0.790 4 A CB 1.300 19.720 19.000 -0.968 0.000 1.206 4 A HN 0.738 nan 8.150 nan 0.000 0.470 5 I N 3.693 124.211 120.570 -0.086 0.000 2.545 5 I HA 0.755 4.940 4.170 0.025 0.000 0.292 5 I C -0.948 175.149 176.117 -0.033 0.000 1.040 5 I CA -1.166 60.128 61.300 -0.010 0.000 1.068 5 I CB 1.421 39.449 38.000 0.046 0.000 1.251 5 I HN 0.764 nan 8.210 nan 0.000 0.424 6 I N 4.166 124.752 120.570 0.028 0.000 3.095 6 I HA 0.541 4.726 4.170 0.025 0.000 0.310 6 I C -1.713 174.451 176.117 0.079 0.000 1.196 6 I CA -0.875 60.450 61.300 0.041 0.000 0.985 6 I CB 2.186 40.288 38.000 0.170 0.000 1.250 6 I HN 0.477 nan 8.210 nan 0.000 0.446 7 N N 3.729 122.477 118.700 0.081 0.000 2.419 7 N HA 0.307 5.062 4.740 0.025 0.000 0.277 7 N C 0.080 175.684 175.510 0.157 0.000 1.006 7 N CA -0.529 52.578 53.050 0.094 0.000 0.923 7 N CB 2.144 40.663 38.487 0.055 0.000 1.140 7 N HN 0.976 nan 8.380 nan 0.000 0.488 8 M N 2.498 122.206 119.600 0.179 0.000 2.460 8 M HA 0.068 4.564 4.480 0.025 0.000 0.263 8 M C 0.783 177.179 176.300 0.160 0.000 1.071 8 M CA 1.302 56.731 55.300 0.215 0.000 1.096 8 M CB 0.211 32.997 32.600 0.311 0.000 1.408 8 M HN 0.680 nan 8.290 nan 0.000 0.463 9 G N -0.339 108.538 108.800 0.128 0.000 4.596 9 G HA2 0.202 4.177 3.960 0.025 0.000 0.276 9 G HA3 0.202 4.177 3.960 0.025 0.000 0.276 9 G C -1.178 173.769 174.900 0.078 0.000 1.013 9 G CA -0.512 44.642 45.100 0.090 0.000 0.778 9 G HN 0.388 nan 8.290 nan 0.000 0.389 10 N N 0.371 119.120 118.700 0.082 0.000 2.260 10 N HA 0.336 5.091 4.740 0.025 0.000 0.293 10 N C -1.080 174.458 175.510 0.047 0.000 1.058 10 N CA -0.814 52.271 53.050 0.057 0.000 0.824 10 N CB 1.480 39.994 38.487 0.045 0.000 1.551 10 N HN 0.039 nan 8.380 nan 0.000 0.475 11 N N 0.420 119.140 118.700 0.032 0.000 2.492 11 N HA 0.198 4.953 4.740 0.025 0.000 0.260 11 N C -1.313 174.176 175.510 -0.036 0.000 1.215 11 N CA 0.017 53.071 53.050 0.007 0.000 0.923 11 N CB 0.616 39.107 38.487 0.006 0.000 1.092 11 N HN 0.240 nan 8.380 nan 0.000 0.448 12 V N 5.201 125.067 119.914 -0.079 0.000 2.409 12 V HA 0.410 4.545 4.120 0.025 0.000 0.291 12 V C 0.746 176.764 176.094 -0.128 0.000 1.020 12 V CA -0.323 61.904 62.300 -0.123 0.000 0.848 12 V CB 0.947 32.673 31.823 -0.162 0.000 0.990 12 V HN 0.717 nan 8.190 nan 0.000 0.430 13 I N 2.884 123.379 120.570 -0.126 0.000 3.557 13 I HA 0.246 4.431 4.170 0.025 0.000 0.259 13 I C 0.518 176.585 176.117 -0.082 0.000 1.108 13 I CA 0.090 61.339 61.300 -0.085 0.000 1.536 13 I CB 0.881 38.849 38.000 -0.054 0.000 1.727 13 I HN 0.762 nan 8.210 nan 0.000 0.408 14 N N -0.038 118.571 118.700 -0.152 0.000 3.550 14 N HA 0.283 5.038 4.740 0.025 0.000 0.345 14 N C -0.516 174.721 175.510 -0.455 0.000 1.647 14 N CA -0.557 52.351 53.050 -0.237 0.000 0.737 14 N CB 0.102 38.606 38.487 0.028 0.000 2.178 14 N HN -0.092 nan 8.380 nan 0.000 0.638 15 F N -0.777 119.167 119.950 -0.010 0.000 2.645 15 F HA 0.456 4.998 4.527 0.025 0.000 0.300 15 F C 1.253 177.075 175.800 0.037 0.000 1.115 15 F CA -0.326 57.670 58.000 -0.007 0.000 1.355 15 F CB 0.207 39.193 39.000 -0.023 0.000 1.026 15 F HN 0.239 nan 8.300 nan 0.000 0.536 16 K N 0.163 120.638 120.400 0.124 0.000 2.288 16 K HA 0.010 4.345 4.320 0.025 0.000 0.201 16 K C 0.864 177.518 176.600 0.090 0.000 1.048 16 K CA 0.695 57.045 56.287 0.106 0.000 0.956 16 K CB -0.210 32.332 32.500 0.070 0.000 0.746 16 K HN 0.259 nan 8.250 nan 0.000 0.461 17 T N -3.785 110.809 114.554 0.066 0.000 2.887 17 T HA 0.331 4.696 4.350 0.025 0.000 0.288 17 T C 1.118 175.869 174.700 0.085 0.000 1.021 17 T CA -0.968 61.172 62.100 0.065 0.000 1.000 17 T CB 1.820 70.707 68.868 0.033 0.000 1.034 17 T HN -0.239 nan 8.240 nan 0.000 0.467 18 V N 2.525 122.502 119.914 0.105 0.000 2.261 18 V HA -0.033 4.103 4.120 0.025 0.000 0.246 18 V C -0.239 175.924 176.094 0.114 0.000 1.047 18 V CA 1.581 63.961 62.300 0.132 0.000 1.015 18 V CB -1.465 30.433 31.823 0.126 0.000 0.642 18 V HN 0.806 nan 8.190 nan 0.000 0.446 19 P HA -0.161 nan 4.420 nan 0.000 0.216 19 P C 2.000 179.315 177.300 0.026 0.000 1.150 19 P CA 2.029 65.170 63.100 0.067 0.000 0.837 19 P CB -0.033 31.702 31.700 0.058 0.000 0.786 20 S N -0.558 115.135 115.700 -0.013 0.000 2.368 20 S HA -0.089 4.396 4.470 0.025 0.000 0.224 20 S C 2.181 176.677 174.600 -0.173 0.000 1.029 20 S CA 1.602 59.740 58.200 -0.103 0.000 0.988 20 S CB -0.886 62.236 63.200 -0.129 0.000 0.838 20 S HN 0.078 nan 8.310 nan 0.000 0.462 21 S N 1.105 116.757 115.700 -0.081 0.000 2.359 21 S HA -0.157 4.328 4.470 0.025 0.000 0.224 21 S C 1.874 176.595 174.600 0.201 0.000 1.035 21 S CA 1.621 59.831 58.200 0.016 0.000 1.018 21 S CB -0.592 62.821 63.200 0.354 0.000 0.876 21 S HN 0.774 nan 8.310 nan 0.000 0.448 22 E N 0.683 121.018 120.200 0.224 0.000 2.118 22 E HA -0.162 4.203 4.350 0.025 0.000 0.195 22 E C 1.775 178.394 176.600 0.031 0.000 0.992 22 E CA 1.639 58.165 56.400 0.210 0.000 0.804 22 E CB -0.210 29.620 29.700 0.217 0.000 0.741 22 E HN 0.442 nan 8.360 nan 0.000 0.458 23 T N 0.940 115.489 114.554 -0.010 0.000 2.777 23 T HA -0.099 4.266 4.350 0.025 0.000 0.266 23 T C 1.877 176.527 174.700 -0.083 0.000 1.040 23 T CA 1.404 63.473 62.100 -0.052 0.000 1.141 23 T CB -0.175 68.650 68.868 -0.072 0.000 0.868 23 T HN 0.198 nan 8.240 nan 0.000 0.444 24 I N -0.348 120.107 120.570 -0.193 0.000 2.252 24 I HA -0.148 4.037 4.170 0.025 0.000 0.245 24 I C 2.197 178.267 176.117 -0.079 0.000 1.102 24 I CA 1.386 62.531 61.300 -0.259 0.000 1.385 24 I CB -0.426 37.114 38.000 -0.767 0.000 1.064 24 I HN 0.176 nan 8.210 nan 0.000 0.414 25 Y N 1.001 121.251 120.300 -0.084 0.000 2.165 25 Y HA -0.232 4.337 4.550 0.031 0.000 0.286 25 Y C 2.431 178.146 175.900 -0.309 0.000 1.155 25 Y CA 1.501 59.512 58.100 -0.148 0.000 1.164 25 Y CB -0.581 37.733 38.460 -0.244 0.000 0.978 25 Y HN 0.072 nan 8.280 nan 0.000 0.513 26 L N -1.708 119.379 121.223 -0.226 0.000 2.046 26 L HA -0.238 4.117 4.340 0.025 0.000 0.208 26 L C 2.343 179.176 176.870 -0.062 0.000 1.077 26 L CA 1.390 56.101 54.840 -0.215 0.000 0.747 26 L CB -0.712 41.257 42.059 -0.150 0.000 0.896 26 L HN 0.233 nan 8.230 nan 0.000 0.432 27 F N 1.130 121.005 119.950 -0.125 0.000 2.095 27 F HA -0.258 4.283 4.527 0.023 0.000 0.298 27 F C 2.365 178.137 175.800 -0.047 0.000 1.104 27 F CA 1.688 59.641 58.000 -0.079 0.000 1.232 27 F CB -0.246 38.702 39.000 -0.087 0.000 0.987 27 F HN -0.124 nan 8.300 nan 0.000 0.475 28 K N -0.005 120.230 120.400 -0.275 0.000 2.026 28 K HA -0.133 4.202 4.320 0.025 0.000 0.208 28 K C 2.162 178.643 176.600 -0.199 0.000 1.048 28 K CA 1.543 57.633 56.287 -0.327 0.000 0.929 28 K CB -0.913 31.548 32.500 -0.066 0.000 0.713 28 K HN 0.285 nan 8.250 nan 0.000 0.439 29 V N 1.745 121.612 119.914 -0.079 0.000 2.626 29 V HA -0.177 3.958 4.120 0.025 0.000 0.252 29 V C 1.869 177.916 176.094 -0.080 0.000 1.067 29 V CA 1.399 63.699 62.300 -0.001 0.000 1.081 29 V CB -0.226 31.684 31.823 0.145 0.000 0.686 29 V HN 0.272 nan 8.190 nan 0.000 0.468 30 I N -0.686 119.778 120.570 -0.176 0.000 2.353 30 I HA -0.148 4.037 4.170 0.025 0.000 0.248 30 I C 2.513 178.547 176.117 -0.138 0.000 1.119 30 I CA 1.483 62.677 61.300 -0.177 0.000 1.417 30 I CB -0.344 37.580 38.000 -0.128 0.000 1.078 30 I HN 0.251 nan 8.210 nan 0.000 0.421 31 S N 0.419 115.975 115.700 -0.239 0.000 2.368 31 S HA -0.172 4.313 4.470 0.025 0.000 0.224 31 S C 1.728 176.249 174.600 -0.132 0.000 1.029 31 S CA 1.182 59.241 58.200 -0.235 0.000 0.988 31 S CB -0.275 62.651 63.200 -0.456 0.000 0.838 31 S HN 0.459 nan 8.310 nan 0.000 0.462 32 E N 0.463 120.595 120.200 -0.112 0.000 2.472 32 E HA 0.055 4.420 4.350 0.025 0.000 0.200 32 E C 1.546 178.135 176.600 -0.019 0.000 1.046 32 E CA 0.347 56.718 56.400 -0.048 0.000 0.871 32 E CB -0.138 29.551 29.700 -0.020 0.000 0.806 32 E HN 0.451 nan 8.360 nan 0.000 0.533 33 M N -0.677 118.908 119.600 -0.026 0.000 2.561 33 M HA 0.050 4.545 4.480 0.025 0.000 0.238 33 M C 0.846 177.140 176.300 -0.009 0.000 1.131 33 M CA 0.575 55.872 55.300 -0.006 0.000 1.046 33 M CB 0.621 33.212 32.600 -0.015 0.000 1.532 33 M HN 0.273 nan 8.290 nan 0.000 0.497 34 G N 1.172 109.960 108.800 -0.019 0.000 2.141 34 G HA2 -0.213 3.762 3.960 0.025 0.000 0.231 34 G HA3 -0.213 3.762 3.960 0.025 0.000 0.231 34 G C -0.176 174.719 174.900 -0.009 0.000 0.984 34 G CA -0.260 44.832 45.100 -0.013 0.000 0.660 34 G HN 0.404 nan 8.290 nan 0.000 0.525 35 L N 0.137 121.353 121.223 -0.012 0.000 2.334 35 L HA 0.427 4.782 4.340 0.025 0.000 0.275 35 L C 0.646 177.524 176.870 0.014 0.000 1.036 35 L CA -0.819 54.024 54.840 0.005 0.000 0.807 35 L CB 1.636 43.706 42.059 0.018 0.000 1.231 35 L HN 0.241 nan 8.230 nan 0.000 0.438 36 N N 1.734 120.459 118.700 0.043 0.000 2.415 36 N HA 0.355 5.110 4.740 0.025 0.000 0.246 36 N C -1.272 174.315 175.510 0.127 0.000 1.078 36 N CA -0.270 52.825 53.050 0.075 0.000 0.942 36 N CB 1.093 39.624 38.487 0.073 0.000 1.140 36 N HN 0.301 nan 8.380 nan 0.000 0.501 37 V N 3.046 123.055 119.914 0.158 0.000 2.823 37 V HA 0.486 4.621 4.120 0.025 0.000 0.312 37 V C -1.420 174.897 176.094 0.371 0.000 1.072 37 V CA -0.644 61.798 62.300 0.236 0.000 0.937 37 V CB 2.173 34.113 31.823 0.195 0.000 1.013 37 V HN 0.603 nan 8.190 nan 0.000 0.430 38 D N 4.707 125.267 120.400 0.268 0.000 2.481 38 D HA 0.528 5.184 4.640 0.025 0.000 0.244 38 D C -0.573 175.694 176.300 -0.054 0.000 1.057 38 D CA -0.033 54.052 54.000 0.141 0.000 0.848 38 D CB 2.472 43.379 40.800 0.177 0.000 1.388 38 D HN 0.497 nan 8.370 nan 0.000 0.475 39 I N 2.288 122.701 120.570 -0.262 0.000 2.331 39 I HA 0.259 4.444 4.170 0.025 0.000 0.292 39 I C -0.189 175.730 176.117 -0.329 0.000 0.998 39 I CA -0.675 60.441 61.300 -0.308 0.000 1.267 39 I CB 1.088 38.819 38.000 -0.449 0.000 1.386 39 I HN 0.069 nan 8.210 nan 0.000 0.476 40 I N 5.284 125.628 120.570 -0.377 0.000 2.378 40 I HA 0.435 4.621 4.170 0.025 0.000 0.291 40 I C 0.171 175.746 176.117 -0.903 0.000 0.992 40 I CA 0.048 60.979 61.300 -0.615 0.000 1.154 40 I CB 1.101 38.690 38.000 -0.686 0.000 1.315 40 I HN 0.539 nan 8.210 nan 0.000 0.448 41 S N 4.243 119.327 115.700 -1.026 0.000 2.903 41 S HA 0.609 5.094 4.470 0.025 0.000 0.314 41 S C 1.082 175.136 174.600 -0.910 0.000 1.177 41 S CA -0.587 57.045 58.200 -0.945 0.000 0.859 41 S CB 1.055 64.008 63.200 -0.411 0.000 1.265 41 S HN 0.536 nan 8.310 nan 0.000 0.584 42 L N 0.637 121.677 121.223 -0.304 0.000 2.042 42 L HA 0.064 4.419 4.340 0.025 0.000 0.210 42 L C 0.654 177.471 176.870 -0.087 0.000 1.076 42 L CA 1.354 56.172 54.840 -0.037 0.000 0.749 42 L CB -0.309 41.783 42.059 0.055 0.000 0.893 42 L HN 0.410 nan 8.230 nan 0.000 0.432 43 K N -0.728 119.592 120.400 -0.133 0.000 2.444 43 K HA 0.243 4.578 4.320 0.025 0.000 0.252 43 K C -0.577 175.940 176.600 -0.139 0.000 0.993 43 K CA -0.905 55.320 56.287 -0.104 0.000 0.847 43 K CB 1.658 34.120 32.500 -0.062 0.000 1.340 43 K HN -0.138 nan 8.250 nan 0.000 0.446 44 N N 0.521 119.157 118.700 -0.107 0.000 2.530 44 N HA 0.273 5.029 4.740 0.025 0.000 0.273 44 N C -0.657 174.788 175.510 -0.107 0.000 1.173 44 N CA 0.458 53.441 53.050 -0.110 0.000 0.967 44 N CB 1.171 39.613 38.487 -0.076 0.000 1.109 44 N HN 0.742 nan 8.380 nan 0.000 0.453 45 G N 0.729 109.453 108.800 -0.127 0.000 2.706 45 G HA2 0.246 4.222 3.960 0.025 0.000 0.307 45 G HA3 0.246 4.222 3.960 0.025 0.000 0.307 45 G C 0.682 175.475 174.900 -0.180 0.000 1.307 45 G CA -0.312 44.710 45.100 -0.130 0.000 0.790 45 G HN 0.290 nan 8.290 nan 0.000 0.503 46 V N -0.449 119.321 119.914 -0.241 0.000 2.324 46 V HA -0.163 3.972 4.120 0.025 0.000 0.250 46 V C 1.876 177.631 176.094 -0.566 0.000 1.060 46 V CA 1.972 64.007 62.300 -0.442 0.000 1.042 46 V CB -0.749 30.686 31.823 -0.646 0.000 0.650 46 V HN 0.586 nan 8.190 nan 0.000 0.450 47 Y N -0.217 119.969 120.300 -0.189 0.000 2.481 47 Y HA 0.319 4.886 4.550 0.028 0.000 0.247 47 Y C 1.032 176.652 175.900 -0.466 0.000 1.151 47 Y CA 0.114 58.014 58.100 -0.335 0.000 1.238 47 Y CB 0.179 38.418 38.460 -0.368 0.000 1.179 47 Y HN 0.386 nan 8.280 nan 0.000 0.524 48 T N -2.466 111.957 114.554 -0.219 0.000 2.887 48 T HA 0.658 5.023 4.350 0.025 0.000 0.292 48 T C -0.808 173.768 174.700 -0.207 0.000 1.087 48 T CA -1.061 60.885 62.100 -0.258 0.000 1.009 48 T CB 2.947 71.657 68.868 -0.263 0.000 1.203 48 T HN -0.098 nan 8.240 nan 0.000 0.518 49 K N 0.730 120.994 120.400 -0.226 0.000 2.340 49 K HA 0.670 5.005 4.320 0.025 0.000 0.244 49 K C -0.162 176.277 176.600 -0.269 0.000 0.973 49 K CA -0.930 55.254 56.287 -0.172 0.000 0.828 49 K CB 2.098 34.541 32.500 -0.094 0.000 1.226 49 K HN 0.872 nan 8.250 nan 0.000 0.437 50 S N 0.154 115.732 115.700 -0.203 0.000 2.646 50 S HA 0.234 4.719 4.470 0.025 0.000 0.276 50 S C 0.867 175.320 174.600 -0.245 0.000 1.222 50 S CA -0.519 57.530 58.200 -0.251 0.000 1.014 50 S CB 0.280 63.420 63.200 -0.100 0.000 0.991 50 S HN 0.480 nan 8.310 nan 0.000 0.533 51 F N 1.067 120.903 119.950 -0.190 0.000 2.161 51 F HA -0.056 4.485 4.527 0.025 0.000 0.300 51 F C 2.043 177.825 175.800 -0.029 0.000 1.089 51 F CA 1.444 59.283 58.000 -0.268 0.000 1.282 51 F CB -0.698 38.148 39.000 -0.256 0.000 1.010 51 F HN 0.523 nan 8.300 nan 0.000 0.485 52 D N -0.055 120.454 120.400 0.181 0.000 2.178 52 D HA -0.163 4.492 4.640 0.025 0.000 0.202 52 D C 2.022 178.395 176.300 0.123 0.000 0.974 52 D CA 1.370 55.459 54.000 0.149 0.000 0.841 52 D CB -0.510 40.353 40.800 0.105 0.000 0.953 52 D HN 0.563 nan 8.370 nan 0.000 0.478 53 E N 0.582 120.835 120.200 0.088 0.000 2.502 53 E HA 0.009 4.374 4.350 0.025 0.000 0.194 53 E C 0.589 177.260 176.600 0.118 0.000 1.062 53 E CA 0.053 56.500 56.400 0.079 0.000 0.867 53 E CB 0.218 29.941 29.700 0.039 0.000 0.888 53 E HN 0.173 nan 8.360 nan 0.000 0.510 54 V N -2.039 117.988 119.914 0.189 0.000 3.126 54 V HA 0.461 4.597 4.120 0.025 0.000 0.314 54 V C -0.981 175.322 176.094 0.348 0.000 1.138 54 V CA -1.210 61.255 62.300 0.275 0.000 1.034 54 V CB 2.012 34.077 31.823 0.404 0.000 1.075 54 V HN 0.010 nan 8.190 nan 0.000 0.442 55 D N 1.208 121.797 120.400 0.315 0.000 2.414 55 D HA 0.290 4.945 4.640 0.025 0.000 0.232 55 D C 0.733 177.229 176.300 0.326 0.000 1.070 55 D CA -0.157 53.998 54.000 0.259 0.000 0.839 55 D CB 2.031 42.910 40.800 0.132 0.000 1.079 55 D HN 0.511 nan 8.370 nan 0.000 0.521 56 V N 5.027 125.086 119.914 0.241 0.000 2.370 56 V HA -0.246 3.889 4.120 0.025 0.000 0.252 56 V C 1.444 177.728 176.094 0.316 0.000 1.068 56 V CA 1.786 64.102 62.300 0.027 0.000 1.061 56 V CB -0.294 31.060 31.823 -0.782 0.000 0.656 56 V HN 0.565 nan 8.190 nan 0.000 0.455 57 N N 0.179 119.005 118.700 0.210 0.000 2.521 57 N HA -0.064 4.691 4.740 0.025 0.000 0.188 57 N C 0.877 176.464 175.510 0.128 0.000 1.146 57 N CA 0.873 54.029 53.050 0.176 0.000 0.893 57 N CB -0.131 38.376 38.487 0.033 0.000 0.975 57 N HN 0.584 nan 8.380 nan 0.000 0.451 58 D N -0.475 119.982 120.400 0.095 0.000 2.347 58 D HA -0.008 4.647 4.640 0.025 0.000 0.213 58 D C -0.022 176.158 176.300 -0.199 0.000 0.985 58 D CA 0.461 54.403 54.000 -0.097 0.000 0.879 58 D CB 0.168 40.835 40.800 -0.221 0.000 0.919 58 D HN 0.233 nan 8.370 nan 0.000 0.526 59 Y N 0.715 121.109 120.300 0.155 0.000 2.352 59 Y HA 0.175 4.741 4.550 0.026 0.000 0.326 59 Y C 1.494 177.518 175.900 0.206 0.000 1.166 59 Y CA -0.598 57.594 58.100 0.155 0.000 1.182 59 Y CB 1.127 39.663 38.460 0.127 0.000 1.216 59 Y HN -0.232 nan 8.280 nan 0.000 0.474 60 D N 0.966 121.542 120.400 0.293 0.000 2.327 60 D HA 0.038 4.694 4.640 0.025 0.000 0.205 60 D C 0.178 176.650 176.300 0.286 0.000 0.989 60 D CA 0.928 55.065 54.000 0.228 0.000 0.873 60 D CB 0.520 41.394 40.800 0.123 0.000 0.955 60 D HN 0.346 nan 8.370 nan 0.000 0.515 61 R N 0.669 121.330 120.500 0.268 0.000 2.564 61 R HA 0.398 4.753 4.340 0.025 0.000 0.284 61 R C -1.322 175.018 176.300 0.066 0.000 1.031 61 R CA -0.837 55.390 56.100 0.211 0.000 0.904 61 R CB 2.192 32.502 30.300 0.017 0.000 1.199 61 R HN -0.029 nan 8.270 nan 0.000 0.443 62 L N 4.216 125.421 121.223 -0.029 0.000 2.319 62 L HA 0.577 4.933 4.340 0.025 0.000 0.281 62 L C -0.937 175.950 176.870 0.029 0.000 1.005 62 L CA -0.306 54.384 54.840 -0.250 0.000 0.828 62 L CB 1.033 42.578 42.059 -0.856 0.000 1.227 62 L HN 0.571 nan 8.230 nan 0.000 0.415 63 I N 5.601 126.195 120.570 0.040 0.000 2.377 63 I HA 0.513 4.698 4.170 0.025 0.000 0.293 63 I C -0.768 175.410 176.117 0.102 0.000 0.987 63 I CA -0.888 60.480 61.300 0.113 0.000 1.185 63 I CB 1.926 39.987 38.000 0.101 0.000 1.341 63 I HN 0.250 nan 8.210 nan 0.000 0.455 64 V N 6.781 126.773 119.914 0.132 0.000 2.487 64 V HA 0.317 4.452 4.120 0.025 0.000 0.298 64 V C 0.019 176.119 176.094 0.011 0.000 1.028 64 V CA -0.794 61.586 62.300 0.132 0.000 0.860 64 V CB 1.962 33.945 31.823 0.266 0.000 0.991 64 V HN 0.381 nan 8.190 nan 0.000 0.427 65 V N 5.588 125.513 119.914 0.018 0.000 2.530 65 V HA 0.175 4.310 4.120 0.025 0.000 0.282 65 V C 0.773 176.810 176.094 -0.094 0.000 1.048 65 V CA -0.497 61.785 62.300 -0.030 0.000 0.997 65 V CB 0.949 32.794 31.823 0.038 0.000 0.987 65 V HN 1.090 nan 8.190 nan 0.000 0.477 66 N N 3.496 122.055 118.700 -0.236 0.000 2.416 66 N HA 0.347 5.102 4.740 0.025 0.000 0.246 66 N C -0.265 175.330 175.510 0.142 0.000 1.260 66 N CA -0.169 52.812 53.050 -0.116 0.000 0.897 66 N CB 0.719 39.233 38.487 0.044 0.000 1.110 66 N HN 0.778 nan 8.380 nan 0.000 0.439 67 S N -0.229 115.621 115.700 0.249 0.000 2.595 67 S HA 0.257 4.742 4.470 0.025 0.000 0.270 67 S C -0.813 173.885 174.600 0.163 0.000 1.145 67 S CA -1.136 57.170 58.200 0.177 0.000 0.825 67 S CB 1.126 64.407 63.200 0.135 0.000 1.107 67 S HN 0.704 nan 8.310 nan 0.000 0.461 68 S N -0.095 115.661 115.700 0.094 0.000 2.603 68 S HA 0.528 5.014 4.470 0.025 0.000 0.268 68 S C 0.801 175.382 174.600 -0.033 0.000 1.317 68 S CA -0.407 57.815 58.200 0.037 0.000 1.012 68 S CB -0.199 63.017 63.200 0.026 0.000 0.926 68 S HN 1.161 nan 8.310 nan 0.000 0.539 69 I N 0.273 120.771 120.570 -0.121 0.000 3.947 69 I HA 0.446 4.631 4.170 0.025 0.000 0.327 69 I C -0.184 175.628 176.117 -0.507 0.000 1.519 69 I CA -0.805 60.329 61.300 -0.278 0.000 1.122 69 I CB -0.112 37.739 38.000 -0.247 0.000 1.146 69 I HN 0.258 nan 8.210 nan 0.000 0.442 70 N N 2.178 120.703 118.700 -0.291 0.000 2.513 70 N HA 0.195 4.950 4.740 0.025 0.000 0.268 70 N C -1.033 174.326 175.510 -0.251 0.000 1.180 70 N CA 0.346 53.260 53.050 -0.226 0.000 0.948 70 N CB 0.665 39.132 38.487 -0.033 0.000 1.083 70 N HN 0.126 nan 8.380 nan 0.000 0.455 71 F N 2.466 122.498 119.950 0.136 0.000 2.350 71 F HA 0.226 4.768 4.527 0.026 0.000 0.365 71 F C 0.623 176.534 175.800 0.184 0.000 1.122 71 F CA -0.919 57.188 58.000 0.179 0.000 1.139 71 F CB 0.004 39.151 39.000 0.245 0.000 1.220 71 F HN 0.316 nan 8.300 nan 0.000 0.499 72 F N 3.007 123.084 119.950 0.212 0.000 2.602 72 F HA 0.371 4.915 4.527 0.027 0.000 0.385 72 F C 1.288 177.178 175.800 0.149 0.000 1.063 72 F CA 0.661 58.746 58.000 0.141 0.000 1.233 72 F CB 0.433 39.491 39.000 0.098 0.000 1.067 72 F HN 0.768 nan 8.300 nan 0.000 0.564 73 G N 3.403 111.817 108.800 -0.643 0.000 2.175 73 G HA2 -0.144 3.831 3.960 0.025 0.000 0.265 73 G HA3 -0.144 3.831 3.960 0.025 0.000 0.265 73 G C 1.230 176.078 174.900 -0.086 0.000 0.979 73 G CA 0.775 45.600 45.100 -0.457 0.000 0.663 73 G HN 2.250 nan 8.290 nan 0.000 0.533 74 G N -1.256 107.587 108.800 0.071 0.000 2.162 74 G HA2 -0.301 3.674 3.960 0.025 0.000 0.260 74 G HA3 -0.301 3.674 3.960 0.025 0.000 0.260 74 G C 0.399 175.511 174.900 0.354 0.000 0.976 74 G CA 1.432 46.661 45.100 0.215 0.000 0.655 74 G HN 0.998 nan 8.290 nan 0.000 0.533 75 K N 0.631 121.147 120.400 0.193 0.000 2.087 75 K HA 0.479 4.814 4.320 0.025 0.000 0.255 75 K C -2.498 173.945 176.600 -0.262 0.000 0.988 75 K CA -2.018 54.247 56.287 -0.038 0.000 0.915 75 K CB 0.879 33.340 32.500 -0.064 0.000 1.043 75 K HN -0.028 nan 8.250 nan 0.000 0.457 76 P HA -0.034 nan 4.420 nan 0.000 0.268 76 P C -0.936 176.233 177.300 -0.217 0.000 1.205 76 P CA 0.031 62.518 63.100 -1.022 0.000 0.771 76 P CB 0.389 31.382 31.700 -1.179 0.000 0.858 77 N N 3.582 122.353 118.700 0.118 0.000 2.524 77 N HA 0.103 4.858 4.740 0.025 0.000 0.261 77 N C 0.712 176.329 175.510 0.179 0.000 0.998 77 N CA -0.300 52.889 53.050 0.233 0.000 0.915 77 N CB 0.580 39.291 38.487 0.373 0.000 1.187 77 N HN 0.121 nan 8.380 nan 0.000 0.507 78 L N 2.278 123.559 121.223 0.097 0.000 2.191 78 L HA -0.082 4.273 4.340 0.025 0.000 0.212 78 L C 2.227 179.166 176.870 0.115 0.000 1.103 78 L CA 1.264 56.163 54.840 0.098 0.000 0.769 78 L CB -1.525 40.583 42.059 0.082 0.000 0.908 78 L HN 0.580 nan 8.230 nan 0.000 0.438 79 A N 0.256 123.151 122.820 0.125 0.000 1.877 79 A HA -0.172 4.163 4.320 0.025 0.000 0.216 79 A C 2.321 179.978 177.584 0.122 0.000 1.186 79 A CA 1.372 53.494 52.037 0.141 0.000 0.620 79 A CB -0.413 18.655 19.000 0.115 0.000 0.822 79 A HN 0.318 nan 8.150 nan 0.000 0.443 80 I N -0.470 120.170 120.570 0.117 0.000 2.163 80 I HA -0.234 3.951 4.170 0.025 0.000 0.240 80 I C 2.426 178.603 176.117 0.099 0.000 1.081 80 I CA 1.152 62.509 61.300 0.095 0.000 1.353 80 I CB -0.393 37.631 38.000 0.040 0.000 1.054 80 I HN 0.277 nan 8.210 nan 0.000 0.407 81 L N -0.092 121.211 121.223 0.132 0.000 2.017 81 L HA -0.209 4.146 4.340 0.025 0.000 0.208 81 L C 2.669 179.537 176.870 -0.003 0.000 1.073 81 L CA 1.337 56.203 54.840 0.043 0.000 0.745 81 L CB -0.623 41.405 42.059 -0.052 0.000 0.894 81 L HN 0.168 nan 8.230 nan 0.000 0.432 82 S N -0.240 115.430 115.700 -0.051 0.000 2.383 82 S HA -0.119 4.366 4.470 0.025 0.000 0.227 82 S C 2.182 176.402 174.600 -0.633 0.000 1.026 82 S CA 1.091 59.120 58.200 -0.286 0.000 0.981 82 S CB -0.258 62.782 63.200 -0.267 0.000 0.818 82 S HN 0.488 nan 8.310 nan 0.000 0.472 83 A N 1.431 124.013 122.820 -0.396 0.000 1.898 83 A HA -0.111 4.224 4.320 0.025 0.000 0.216 83 A C 2.113 179.698 177.584 0.001 0.000 1.181 83 A CA 1.063 52.964 52.037 -0.227 0.000 0.620 83 A CB -0.477 18.581 19.000 0.096 0.000 0.819 83 A HN 0.475 nan 8.150 nan 0.000 0.442 84 Q N -0.526 119.301 119.800 0.045 0.000 2.172 84 Q HA -0.107 4.249 4.340 0.025 0.000 0.200 84 Q C 1.930 177.990 176.000 0.100 0.000 0.964 84 Q CA 1.258 57.132 55.803 0.117 0.000 0.855 84 Q CB -0.130 28.687 28.738 0.131 0.000 0.918 84 Q HN 0.647 nan 8.270 nan 0.000 0.444 85 K N 0.007 120.441 120.400 0.056 0.000 2.097 85 K HA -0.128 4.207 4.320 0.025 0.000 0.205 85 K C 1.793 178.458 176.600 0.107 0.000 1.050 85 K CA 0.934 57.269 56.287 0.078 0.000 0.938 85 K CB -0.116 32.431 32.500 0.078 0.000 0.718 85 K HN 0.047 nan 8.250 nan 0.000 0.442 86 F N 1.451 121.332 119.950 -0.115 0.000 2.102 86 F HA -0.145 4.397 4.527 0.025 0.000 0.298 86 F C 2.014 177.843 175.800 0.049 0.000 1.105 86 F CA 1.504 59.476 58.000 -0.048 0.000 1.239 86 F CB -0.116 38.803 39.000 -0.134 0.000 0.991 86 F HN -0.070 nan 8.300 nan 0.000 0.474 87 M N -0.402 119.280 119.600 0.136 0.000 2.117 87 M HA -0.163 4.332 4.480 0.025 0.000 0.262 87 M C 2.394 178.735 176.300 0.067 0.000 1.065 87 M CA 1.694 57.041 55.300 0.079 0.000 1.114 87 M CB -0.717 31.973 32.600 0.150 0.000 1.361 87 M HN 0.221 nan 8.290 nan 0.000 0.408 88 A N 0.142 123.005 122.820 0.072 0.000 1.972 88 A HA -0.200 4.136 4.320 0.025 0.000 0.219 88 A C 2.098 179.695 177.584 0.022 0.000 1.169 88 A CA 1.887 53.953 52.037 0.049 0.000 0.635 88 A CB -0.556 18.472 19.000 0.046 0.000 0.810 88 A HN 0.441 nan 8.150 nan 0.000 0.446 89 K N -2.038 118.369 120.400 0.012 0.000 2.365 89 K HA -0.019 4.316 4.320 0.025 0.000 0.197 89 K C 0.080 176.680 176.600 -0.001 0.000 1.042 89 K CA -0.144 56.139 56.287 -0.006 0.000 0.987 89 K CB -0.178 32.317 32.500 -0.008 0.000 0.779 89 K HN 0.380 nan 8.250 nan 0.000 0.484 90 Y N 1.867 122.077 120.300 -0.151 0.000 2.526 90 Y HA -0.005 4.561 4.550 0.026 0.000 0.330 90 Y C 0.284 176.129 175.900 -0.090 0.000 1.156 90 Y CA 0.413 58.429 58.100 -0.140 0.000 1.419 90 Y CB 0.868 39.235 38.460 -0.154 0.000 1.250 90 Y HN -0.094 nan 8.280 nan 0.000 0.540 91 K N 2.726 122.820 120.400 -0.510 0.000 2.374 91 K HA 0.113 4.449 4.320 0.025 0.000 0.196 91 K C 0.467 176.788 176.600 -0.464 0.000 1.023 91 K CA 0.095 56.152 56.287 -0.384 0.000 1.103 91 K CB 0.498 32.837 32.500 -0.268 0.000 0.848 91 K HN 0.459 nan 8.250 nan 0.000 0.528 92 S N 0.560 115.755 115.700 -0.841 0.000 2.776 92 S HA 0.283 4.768 4.470 0.025 0.000 0.306 92 S C -0.801 173.719 174.600 -0.134 0.000 1.114 92 S CA -0.798 57.124 58.200 -0.464 0.000 0.973 92 S CB 1.012 63.948 63.200 -0.441 0.000 1.250 92 S HN 0.065 nan 8.310 nan 0.000 0.549 93 K N 0.969 121.342 120.400 -0.045 0.000 2.382 93 K HA 0.333 4.668 4.320 0.025 0.000 0.275 93 K C -0.926 175.604 176.600 -0.116 0.000 1.009 93 K CA 0.091 56.291 56.287 -0.146 0.000 0.970 93 K CB 0.163 32.484 32.500 -0.297 0.000 0.934 93 K HN 0.478 nan 8.250 nan 0.000 0.479 94 I N 4.474 124.881 120.570 -0.271 0.000 2.377 94 I HA 0.176 4.361 4.170 0.025 0.000 0.293 94 I C -0.948 174.909 176.117 -0.433 0.000 0.987 94 I CA -0.977 60.188 61.300 -0.225 0.000 1.185 94 I CB 1.129 39.048 38.000 -0.136 0.000 1.341 94 I HN 0.550 nan 8.210 nan 0.000 0.455 95 Y N 5.546 125.824 120.300 -0.036 0.000 2.385 95 Y HA 0.272 4.837 4.550 0.025 0.000 0.341 95 Y C -0.430 175.508 175.900 0.064 0.000 0.965 95 Y CA -0.525 57.556 58.100 -0.032 0.000 1.180 95 Y CB 0.584 38.996 38.460 -0.080 0.000 1.139 95 Y HN 0.386 nan 8.280 nan 0.000 0.502 96 Y N 4.531 124.839 120.300 0.014 0.000 2.367 96 Y HA 0.423 4.989 4.550 0.027 0.000 0.342 96 Y C -0.586 175.429 175.900 0.192 0.000 0.979 96 Y CA -1.072 57.082 58.100 0.089 0.000 1.161 96 Y CB 0.549 39.022 38.460 0.023 0.000 1.155 96 Y HN 0.509 nan 8.280 nan 0.000 0.503 97 L N 7.729 128.933 121.223 -0.031 0.000 2.342 97 L HA 0.128 4.483 4.340 0.025 0.000 0.285 97 L C -0.635 176.303 176.870 0.114 0.000 1.095 97 L CA -0.243 54.659 54.840 0.103 0.000 0.843 97 L CB -0.065 42.069 42.059 0.126 0.000 1.201 97 L HN 0.583 nan 8.230 nan 0.000 0.445 98 F N 3.547 123.597 119.950 0.168 0.000 2.451 98 F HA 0.187 4.732 4.527 0.031 0.000 0.356 98 F C 1.314 177.339 175.800 0.374 0.000 1.178 98 F CA -0.900 57.298 58.000 0.329 0.000 1.210 98 F CB 0.535 39.849 39.000 0.524 0.000 1.504 98 F HN 0.493 nan 8.300 nan 0.000 0.598 99 T N -0.633 114.053 114.554 0.219 0.000 3.014 99 T HA 0.134 4.499 4.350 0.025 0.000 0.250 99 T C 0.140 174.939 174.700 0.165 0.000 1.060 99 T CA 0.018 62.246 62.100 0.213 0.000 1.040 99 T CB 0.037 69.036 68.868 0.218 0.000 0.971 99 T HN 0.359 nan 8.240 nan 0.000 0.497 100 D N 0.316 120.723 120.400 0.012 0.000 2.549 100 D HA 0.297 4.952 4.640 0.025 0.000 0.251 100 D C 0.697 176.889 176.300 -0.180 0.000 1.153 100 D CA -0.738 53.267 54.000 0.008 0.000 0.861 100 D CB 1.893 42.761 40.800 0.114 0.000 1.207 100 D HN -0.012 nan 8.370 nan 0.000 0.543 101 I N 4.374 124.814 120.570 -0.217 0.000 2.315 101 I HA -0.221 3.964 4.170 0.025 0.000 0.251 101 I C 1.879 178.092 176.117 0.160 0.000 1.125 101 I CA 1.624 62.855 61.300 -0.113 0.000 1.392 101 I CB 0.095 37.983 38.000 -0.186 0.000 1.065 101 I HN 0.376 nan 8.210 nan 0.000 0.424 102 R N -0.271 120.276 120.500 0.078 0.000 2.276 102 R HA 0.131 4.486 4.340 0.025 0.000 0.203 102 R C 0.530 176.946 176.300 0.192 0.000 1.017 102 R CA 0.518 56.680 56.100 0.103 0.000 1.010 102 R CB -0.190 30.129 30.300 0.030 0.000 0.900 102 R HN 0.322 nan 8.270 nan 0.000 0.469 103 L N 2.290 123.711 121.223 0.331 0.000 3.047 103 L HA 0.338 4.693 4.340 0.025 0.000 0.242 103 L C -2.202 175.031 176.870 0.605 0.000 1.315 103 L CA -1.865 53.206 54.840 0.385 0.000 1.042 103 L CB 0.262 42.517 42.059 0.328 0.000 1.420 103 L HN -0.147 nan 8.230 nan 0.000 0.517 104 P HA -0.051 nan 4.420 nan 0.000 0.272 104 P C -0.158 177.132 177.300 -0.017 0.000 1.230 104 P CA -0.357 62.708 63.100 -0.058 0.000 0.788 104 P CB 0.815 32.074 31.700 -0.735 0.000 0.949 105 F N 1.649 121.411 119.950 -0.313 0.000 2.629 105 F HA 0.200 4.741 4.527 0.024 0.000 0.377 105 F C 0.367 176.049 175.800 -0.197 0.000 1.101 105 F CA 1.141 58.829 58.000 -0.520 0.000 1.301 105 F CB 0.198 38.719 39.000 -0.799 0.000 1.062 105 F HN 0.261 nan 8.300 nan 0.000 0.583 106 S N 4.727 119.679 115.700 -1.246 0.000 2.541 106 S HA 0.355 4.840 4.470 0.025 0.000 0.271 106 S C -1.413 172.611 174.600 -0.960 0.000 1.133 106 S CA -0.946 56.731 58.200 -0.872 0.000 0.876 106 S CB 1.264 64.236 63.200 -0.379 0.000 1.105 106 S HN 0.666 nan 8.310 nan 0.000 0.470 107 Q N 2.165 121.644 119.800 -0.535 0.000 2.279 107 Q HA 0.229 4.584 4.340 0.025 0.000 0.256 107 Q C 1.158 177.112 176.000 -0.077 0.000 0.937 107 Q CA -0.098 55.575 55.803 -0.216 0.000 0.933 107 Q CB 1.592 30.327 28.738 -0.006 0.000 1.189 107 Q HN 0.863 nan 8.270 nan 0.000 0.417 108 S N 2.238 117.949 115.700 0.017 0.000 2.414 108 S HA -0.099 4.387 4.470 0.025 0.000 0.227 108 S C 1.394 176.095 174.600 0.168 0.000 1.022 108 S CA -0.058 58.199 58.200 0.095 0.000 0.958 108 S CB -0.298 63.001 63.200 0.166 0.000 0.797 108 S HN 0.810 nan 8.310 nan 0.000 0.493 109 W N 3.299 124.610 121.300 0.019 0.000 2.302 109 W HA -0.108 4.566 4.660 0.025 0.000 0.320 109 W C -1.637 174.878 176.519 -0.006 0.000 1.241 109 W CA 1.814 59.166 57.345 0.011 0.000 1.264 109 W CB -1.467 28.005 29.460 0.020 0.000 1.154 109 W HN 0.308 nan 8.180 nan 0.000 0.483 110 P HA -0.210 nan 4.420 nan 0.000 0.218 110 P C 1.031 178.156 177.300 -0.291 0.000 1.146 110 P CA 2.444 65.398 63.100 -0.243 0.000 0.813 110 P CB -0.264 31.395 31.700 -0.069 0.000 0.778 111 N N -1.419 117.163 118.700 -0.196 0.000 2.258 111 N HA -0.081 4.674 4.740 0.025 0.000 0.183 111 N C 1.503 176.836 175.510 -0.295 0.000 1.029 111 N CA 0.595 53.556 53.050 -0.149 0.000 0.857 111 N CB -0.663 37.846 38.487 0.037 0.000 1.008 111 N HN -0.241 nan 8.380 nan 0.000 0.433 112 V N 2.484 122.213 119.914 -0.309 0.000 2.324 112 V HA -0.310 3.825 4.120 0.025 0.000 0.250 112 V C 2.301 177.937 176.094 -0.764 0.000 1.060 112 V CA 2.193 64.152 62.300 -0.568 0.000 1.042 112 V CB -0.884 30.767 31.823 -0.287 0.000 0.650 112 V HN 0.573 nan 8.190 nan 0.000 0.450 113 K N 0.531 120.306 120.400 -1.042 0.000 2.218 113 K HA -0.231 4.104 4.320 0.025 0.000 0.205 113 K C 1.424 177.694 176.600 -0.550 0.000 1.046 113 K CA 2.134 57.794 56.287 -1.045 0.000 0.933 113 K CB -0.426 31.266 32.500 -1.346 0.000 0.728 113 K HN 0.457 nan 8.250 nan 0.000 0.454 114 N N 0.418 118.832 118.700 -0.476 0.000 2.280 114 N HA 0.036 4.791 4.740 0.025 0.000 0.192 114 N C -0.114 175.184 175.510 -0.354 0.000 1.109 114 N CA 0.106 52.959 53.050 -0.328 0.000 0.855 114 N CB 0.203 38.541 38.487 -0.248 0.000 0.974 114 N HN 0.119 nan 8.380 nan 0.000 0.482 115 R N 1.449 121.618 120.500 -0.552 0.000 2.641 115 R HA 0.127 4.482 4.340 0.025 0.000 0.269 115 R C -1.242 174.740 176.300 -0.530 0.000 1.074 115 R CA -1.308 54.351 56.100 -0.734 0.000 1.133 115 R CB -0.142 29.182 30.300 -1.627 0.000 1.029 115 R HN 0.048 nan 8.270 nan 0.000 0.488 116 P HA -0.084 nan 4.420 nan 0.000 0.226 116 P C 0.523 177.895 177.300 0.121 0.000 1.153 116 P CA 1.163 64.227 63.100 -0.061 0.000 0.777 116 P CB 0.088 31.813 31.700 0.042 0.000 0.794 117 W N -1.653 119.680 121.300 0.055 0.000 3.223 117 W HA 0.639 5.314 4.660 0.025 0.000 0.389 117 W C 0.972 177.421 176.519 -0.117 0.000 1.118 117 W CA -0.069 57.275 57.345 -0.002 0.000 1.902 117 W CB -1.227 28.189 29.460 -0.073 0.000 1.094 117 W HN -0.129 nan 8.180 nan 0.000 0.666 118 A N 2.059 124.811 122.820 -0.113 0.000 1.940 118 A HA -0.294 4.041 4.320 0.025 0.000 0.219 118 A C 1.818 179.480 177.584 0.131 0.000 1.176 118 A CA 1.971 53.964 52.037 -0.073 0.000 0.631 118 A CB -1.466 17.424 19.000 -0.184 0.000 0.814 118 A HN 0.527 nan 8.150 nan 0.000 0.446 119 Y N -0.619 119.763 120.300 0.136 0.000 2.446 119 Y HA -0.073 4.492 4.550 0.026 0.000 0.287 119 Y C 1.480 177.450 175.900 0.117 0.000 1.159 119 Y CA 1.125 59.301 58.100 0.127 0.000 1.297 119 Y CB -0.832 37.677 38.460 0.080 0.000 0.974 119 Y HN 0.180 nan 8.280 nan 0.000 0.557 120 L N -1.135 119.739 121.223 -0.583 0.000 2.376 120 L HA -0.013 4.342 4.340 0.025 0.000 0.219 120 L C -0.206 176.337 176.870 -0.546 0.000 1.133 120 L CA 0.539 55.027 54.840 -0.586 0.000 0.816 120 L CB -0.283 41.401 42.059 -0.625 0.000 0.933 120 L HN 0.226 nan 8.230 nan 0.000 0.449 121 Y N -1.464 118.892 120.300 0.094 0.000 2.634 121 Y HA 0.473 5.038 4.550 0.026 0.000 0.340 121 Y C 0.456 176.486 175.900 0.217 0.000 1.058 121 Y CA -1.238 56.966 58.100 0.173 0.000 1.081 121 Y CB 1.656 40.281 38.460 0.275 0.000 1.295 121 Y HN -0.234 nan 8.280 nan 0.000 0.487 122 T N -3.658 111.012 114.554 0.193 0.000 2.907 122 T HA 0.307 4.672 4.350 0.025 0.000 0.290 122 T C 0.533 174.733 174.700 -0.834 0.000 1.066 122 T CA -0.746 61.250 62.100 -0.173 0.000 1.012 122 T CB 1.986 70.788 68.868 -0.111 0.000 1.184 122 T HN 0.810 nan 8.240 nan 0.000 0.522 123 E N 0.207 119.608 120.200 -1.332 0.000 2.072 123 E HA -0.197 4.168 4.350 0.025 0.000 0.191 123 E C 1.770 177.959 176.600 -0.686 0.000 0.985 123 E CA 1.320 56.748 56.400 -1.621 0.000 0.801 123 E CB -0.058 28.965 29.700 -1.128 0.000 0.750 123 E HN 0.835 nan 8.360 nan 0.000 0.452 124 E N 0.379 120.340 120.200 -0.399 0.000 2.160 124 E HA -0.261 4.104 4.350 0.025 0.000 0.195 124 E C 1.978 178.492 176.600 -0.143 0.000 0.991 124 E CA 1.282 57.557 56.400 -0.208 0.000 0.810 124 E CB 0.012 29.632 29.700 -0.132 0.000 0.742 124 E HN 0.336 nan 8.360 nan 0.000 0.466 125 E N -0.143 119.975 120.200 -0.136 0.000 2.072 125 E HA -0.127 4.238 4.350 0.025 0.000 0.190 125 E C 2.013 178.620 176.600 0.012 0.000 0.982 125 E CA 0.750 57.137 56.400 -0.022 0.000 0.803 125 E CB 0.145 29.878 29.700 0.055 0.000 0.755 125 E HN 0.305 nan 8.360 nan 0.000 0.453 126 L N 0.403 121.610 121.223 -0.027 0.000 2.470 126 L HA 0.148 4.503 4.340 0.025 0.000 0.219 126 L C 0.625 177.533 176.870 0.062 0.000 1.071 126 L CA -0.413 54.466 54.840 0.065 0.000 0.850 126 L CB 0.317 42.492 42.059 0.193 0.000 1.040 126 L HN 0.154 nan 8.230 nan 0.000 0.475 127 L N 1.861 123.055 121.223 -0.049 0.000 2.500 127 L HA 0.139 4.494 4.340 0.025 0.000 0.272 127 L C -0.069 176.828 176.870 0.045 0.000 1.149 127 L CA 0.455 55.300 54.840 0.009 0.000 0.897 127 L CB 0.067 42.067 42.059 -0.098 0.000 1.178 127 L HN -0.031 nan 8.230 nan 0.000 0.473 128 I N 6.552 127.198 120.570 0.126 0.000 2.308 128 I HA 0.124 4.309 4.170 0.025 0.000 0.293 128 I C 0.935 177.091 176.117 0.065 0.000 1.078 128 I CA 0.013 61.381 61.300 0.113 0.000 1.292 128 I CB 0.272 38.394 38.000 0.204 0.000 1.423 128 I HN 0.667 nan 8.210 nan 0.000 0.493 129 K N 2.836 123.242 120.400 0.011 0.000 2.354 129 K HA 0.169 4.504 4.320 0.025 0.000 0.194 129 K C 0.687 177.257 176.600 -0.050 0.000 1.038 129 K CA -0.035 56.244 56.287 -0.013 0.000 1.052 129 K CB 0.375 32.863 32.500 -0.021 0.000 0.861 129 K HN 0.482 nan 8.250 nan 0.000 0.535 130 S N 3.108 118.770 115.700 -0.062 0.000 2.573 130 S HA 0.066 4.551 4.470 0.025 0.000 0.277 130 S C -2.190 172.327 174.600 -0.138 0.000 1.346 130 S CA -0.851 57.294 58.200 -0.091 0.000 1.034 130 S CB 0.332 63.496 63.200 -0.059 0.000 0.879 130 S HN 0.122 nan 8.310 nan 0.000 0.528 131 P HA 0.318 nan 4.420 nan 0.000 0.275 131 P C -0.947 176.189 177.300 -0.273 0.000 1.228 131 P CA -0.083 62.904 63.100 -0.189 0.000 0.786 131 P CB 0.449 32.051 31.700 -0.163 0.000 0.927 132 I N 1.794 122.162 120.570 -0.337 0.000 2.509 132 I HA 0.372 4.557 4.170 0.025 0.000 0.293 132 I C 0.444 176.282 176.117 -0.464 0.000 1.020 132 I CA -0.880 60.159 61.300 -0.435 0.000 1.088 132 I CB 2.486 40.145 38.000 -0.569 0.000 1.267 132 I HN 0.220 nan 8.210 nan 0.000 0.430 133 K N 5.798 125.915 120.400 -0.471 0.000 2.307 133 K HA 0.549 4.884 4.320 0.025 0.000 0.263 133 K C -1.394 175.011 176.600 -0.325 0.000 0.973 133 K CA -0.505 55.525 56.287 -0.430 0.000 0.846 133 K CB 1.681 33.965 32.500 -0.361 0.000 1.100 133 K HN 0.390 nan 8.250 nan 0.000 0.438 134 V N 5.968 125.598 119.914 -0.474 0.000 2.461 134 V HA 0.216 4.351 4.120 0.025 0.000 0.275 134 V C 0.117 176.225 176.094 0.023 0.000 1.047 134 V CA -0.658 61.503 62.300 -0.232 0.000 0.955 134 V CB 1.147 32.675 31.823 -0.492 0.000 0.988 134 V HN 0.681 nan 8.190 nan 0.000 0.471 135 I N 4.623 125.299 120.570 0.177 0.000 2.307 135 I HA 0.223 4.408 4.170 0.025 0.000 0.287 135 I C 0.570 176.890 176.117 0.339 0.000 1.054 135 I CA 0.394 61.822 61.300 0.213 0.000 1.218 135 I CB 0.993 39.097 38.000 0.173 0.000 1.398 135 I HN 0.585 nan 8.210 nan 0.000 0.475 136 S N 4.985 120.906 115.700 0.369 0.000 2.489 136 S HA 0.123 4.608 4.470 0.025 0.000 0.277 136 S C 1.057 175.782 174.600 0.207 0.000 1.230 136 S CA -0.270 58.182 58.200 0.419 0.000 1.053 136 S CB 0.864 64.349 63.200 0.475 0.000 0.955 136 S HN 0.681 nan 8.310 nan 0.000 0.488 137 Q N 3.838 123.638 119.800 -0.000 0.000 2.297 137 Q HA 0.071 4.426 4.340 0.025 0.000 0.204 137 Q C 0.874 176.553 176.000 -0.535 0.000 0.962 137 Q CA 0.796 56.486 55.803 -0.189 0.000 0.879 137 Q CB -0.246 28.404 28.738 -0.147 0.000 0.947 137 Q HN 0.827 nan 8.270 nan 0.000 0.462 138 G N 0.435 108.582 108.800 -1.088 0.000 2.395 138 G HA2 0.235 4.210 3.960 0.025 0.000 0.283 138 G HA3 0.235 4.210 3.960 0.025 0.000 0.283 138 G C 0.142 174.904 174.900 -0.230 0.000 1.178 138 G CA -0.612 43.901 45.100 -0.978 0.000 0.837 138 G HN 0.406 nan 8.290 nan 0.000 0.518 139 I N 1.275 121.611 120.570 -0.390 0.000 2.928 139 I HA -0.000 4.185 4.170 0.025 0.000 0.266 139 I C 0.752 176.745 176.117 -0.206 0.000 1.234 139 I CA 0.075 61.013 61.300 -0.604 0.000 1.483 139 I CB 0.154 37.657 38.000 -0.829 0.000 1.097 139 I HN 0.328 nan 8.210 nan 0.000 0.455 140 N N 1.842 120.498 118.700 -0.073 0.000 2.448 140 N HA 0.072 4.827 4.740 0.025 0.000 0.250 140 N C 0.777 176.332 175.510 0.075 0.000 1.136 140 N CA 0.123 53.181 53.050 0.012 0.000 0.953 140 N CB 0.781 39.303 38.487 0.059 0.000 1.251 140 N HN 0.344 nan 8.380 nan 0.000 0.502 141 L N 1.492 122.745 121.223 0.050 0.000 2.376 141 L HA -0.051 4.304 4.340 0.025 0.000 0.219 141 L C 1.227 178.056 176.870 -0.067 0.000 1.133 141 L CA 0.499 55.362 54.840 0.039 0.000 0.816 141 L CB -0.056 42.032 42.059 0.048 0.000 0.933 141 L HN 0.358 nan 8.230 nan 0.000 0.449 142 D N 0.677 121.058 120.400 -0.032 0.000 2.144 142 D HA -0.116 4.539 4.640 0.025 0.000 0.200 142 D C 2.303 178.599 176.300 -0.007 0.000 0.978 142 D CA 1.203 55.172 54.000 -0.051 0.000 0.833 142 D CB 0.137 40.927 40.800 -0.017 0.000 0.961 142 D HN 0.329 nan 8.370 nan 0.000 0.470 143 I N 1.083 121.699 120.570 0.077 0.000 2.315 143 I HA -0.207 3.978 4.170 0.025 0.000 0.248 143 I C 2.457 178.719 176.117 0.242 0.000 1.117 143 I CA 0.735 62.133 61.300 0.163 0.000 1.404 143 I CB -0.130 38.010 38.000 0.234 0.000 1.071 143 I HN -0.090 nan 8.210 nan 0.000 0.419 144 A N 0.943 123.924 122.820 0.268 0.000 1.898 144 A HA -0.207 4.128 4.320 0.025 0.000 0.216 144 A C 2.298 179.961 177.584 0.132 0.000 1.181 144 A CA 1.523 53.795 52.037 0.392 0.000 0.620 144 A CB -0.379 18.892 19.000 0.451 0.000 0.819 144 A HN 0.305 nan 8.150 nan 0.000 0.442 145 K N -0.258 119.942 120.400 -0.333 0.000 2.057 145 K HA -0.028 4.307 4.320 0.025 0.000 0.206 145 K C 2.294 178.851 176.600 -0.072 0.000 1.050 145 K CA 1.089 57.044 56.287 -0.554 0.000 0.935 145 K CB -0.323 31.775 32.500 -0.671 0.000 0.715 145 K HN 0.425 nan 8.250 nan 0.000 0.439 146 A N 1.538 124.351 122.820 -0.012 0.000 1.933 146 A HA -0.115 4.220 4.320 0.025 0.000 0.218 146 A C 2.351 179.978 177.584 0.071 0.000 1.175 146 A CA 1.808 53.867 52.037 0.038 0.000 0.628 146 A CB -0.650 18.376 19.000 0.044 0.000 0.814 146 A HN 0.335 nan 8.150 nan 0.000 0.444 147 A N -1.188 121.701 122.820 0.115 0.000 2.015 147 A HA -0.099 4.236 4.320 0.025 0.000 0.219 147 A C 1.543 179.049 177.584 -0.131 0.000 1.163 147 A CA 1.605 53.668 52.037 0.043 0.000 0.646 147 A CB -0.620 18.468 19.000 0.146 0.000 0.806 147 A HN 0.659 nan 8.150 nan 0.000 0.448 148 H N -1.657 117.448 119.070 0.059 0.000 2.487 148 H HA 0.251 4.822 4.556 0.024 0.000 0.290 148 H C 1.360 176.751 175.328 0.104 0.000 1.081 148 H CA 0.221 56.323 56.048 0.090 0.000 1.116 148 H CB 0.323 30.199 29.762 0.190 0.000 1.560 148 H HN 0.477 nan 8.280 nan 0.000 0.548 149 K N 1.105 121.583 120.400 0.131 0.000 2.209 149 K HA -0.087 4.248 4.320 0.025 0.000 0.204 149 K C 1.280 177.928 176.600 0.080 0.000 1.048 149 K CA 1.089 57.434 56.287 0.097 0.000 0.940 149 K CB 0.245 32.778 32.500 0.055 0.000 0.729 149 K HN 0.202 nan 8.250 nan 0.000 0.451 150 K N 0.259 120.695 120.400 0.060 0.000 2.432 150 K HA -0.000 4.335 4.320 0.025 0.000 0.196 150 K C 0.049 176.690 176.600 0.068 0.000 1.038 150 K CA 0.580 56.893 56.287 0.043 0.000 0.986 150 K CB 0.585 33.089 32.500 0.006 0.000 0.782 150 K HN 0.060 nan 8.250 nan 0.000 0.485 151 V N 0.283 120.267 119.914 0.117 0.000 2.284 151 V HA 0.143 4.278 4.120 0.025 0.000 0.274 151 V C 0.044 176.223 176.094 0.142 0.000 1.023 151 V CA -0.905 61.491 62.300 0.160 0.000 0.808 151 V CB 0.957 32.956 31.823 0.294 0.000 1.035 151 V HN 0.133 nan 8.190 nan 0.000 0.445 152 D N 3.495 123.955 120.400 0.099 0.000 2.309 152 D HA -0.222 4.433 4.640 0.025 0.000 0.212 152 D C 1.361 177.682 176.300 0.036 0.000 0.968 152 D CA 1.521 55.563 54.000 0.070 0.000 0.882 152 D CB -0.147 40.685 40.800 0.053 0.000 0.918 152 D HN 0.633 nan 8.370 nan 0.000 0.503 153 N N 0.812 119.525 118.700 0.022 0.000 2.461 153 N HA -0.074 4.681 4.740 0.025 0.000 0.188 153 N C -0.039 175.392 175.510 -0.133 0.000 1.134 153 N CA 0.062 53.082 53.050 -0.050 0.000 0.878 153 N CB 0.030 38.483 38.487 -0.057 0.000 0.972 153 N HN 0.131 nan 8.380 nan 0.000 0.456 154 V N 3.138 122.984 119.914 -0.112 0.000 2.338 154 V HA 0.136 4.271 4.120 0.025 0.000 0.255 154 V C 1.400 177.375 176.094 -0.199 0.000 1.082 154 V CA -0.401 61.744 62.300 -0.258 0.000 0.951 154 V CB 0.061 31.749 31.823 -0.224 0.000 1.102 154 V HN 0.328 nan 8.190 nan 0.000 0.489 155 I N 0.394 120.824 120.570 -0.232 0.000 4.082 155 I HA 0.535 4.720 4.170 0.025 0.000 0.337 155 I C 0.388 176.434 176.117 -0.119 0.000 1.352 155 I CA 0.061 61.299 61.300 -0.103 0.000 1.097 155 I CB 0.414 38.371 38.000 -0.071 0.000 1.048 155 I HN 0.415 nan 8.210 nan 0.000 0.393 156 E N 0.955 120.937 120.200 -0.363 0.000 2.314 156 E HA 0.624 4.990 4.350 0.025 0.000 0.272 156 E C -1.739 174.533 176.600 -0.548 0.000 0.884 156 E CA -0.600 55.647 56.400 -0.255 0.000 0.753 156 E CB 2.682 32.270 29.700 -0.187 0.000 1.213 156 E HN 0.082 nan 8.360 nan 0.000 0.432 157 F N 1.099 121.039 119.950 -0.018 0.000 2.569 157 F HA 0.424 4.966 4.527 0.024 0.000 0.312 157 F C -0.173 175.660 175.800 0.055 0.000 1.109 157 F CA -0.633 57.376 58.000 0.014 0.000 0.919 157 F CB 2.253 41.269 39.000 0.027 0.000 1.211 157 F HN 0.277 nan 8.300 nan 0.000 0.446 158 E N 2.059 122.403 120.200 0.240 0.000 2.321 158 E HA 0.211 4.577 4.350 0.025 0.000 0.278 158 E C -1.919 174.834 176.600 0.255 0.000 0.902 158 E CA -0.893 55.629 56.400 0.204 0.000 0.758 158 E CB 2.161 31.923 29.700 0.103 0.000 1.213 158 E HN 0.598 nan 8.360 nan 0.000 0.426 159 Y N 4.839 125.232 120.300 0.155 0.000 2.309 159 Y HA 0.524 5.088 4.550 0.023 0.000 0.327 159 Y C -1.670 174.366 175.900 0.227 0.000 1.172 159 Y CA -0.411 57.777 58.100 0.146 0.000 1.280 159 Y CB 0.598 39.106 38.460 0.081 0.000 1.234 159 Y HN 0.469 nan 8.280 nan 0.000 0.512 160 F N 8.425 127.897 119.950 -0.797 0.000 2.639 160 F HA 0.414 4.958 4.527 0.028 0.000 0.326 160 F C -2.822 172.688 175.800 -0.484 0.000 1.150 160 F CA -2.479 55.083 58.000 -0.730 0.000 1.057 160 F CB 2.007 40.842 39.000 -0.276 0.000 1.300 160 F HN 0.412 nan 8.300 nan 0.000 0.486 161 P HA 0.188 nan 4.420 nan 0.000 0.241 161 P C 1.157 178.339 177.300 -0.196 0.000 1.760 161 P CA 0.351 63.226 63.100 -0.374 0.000 1.081 161 P CB -0.067 31.560 31.700 -0.122 0.000 1.975 162 I N 1.893 122.493 120.570 0.050 0.000 2.194 162 I HA -0.274 3.911 4.170 0.025 0.000 0.246 162 I C 2.445 178.801 176.117 0.397 0.000 1.093 162 I CA 1.636 63.193 61.300 0.429 0.000 1.355 162 I CB -0.557 37.708 38.000 0.443 0.000 1.046 162 I HN 0.248 nan 8.210 nan 0.000 0.413 163 E N 1.642 121.933 120.200 0.153 0.000 2.396 163 E HA -0.272 4.093 4.350 0.025 0.000 0.200 163 E C 1.590 177.977 176.600 -0.355 0.000 1.023 163 E CA 1.226 57.552 56.400 -0.123 0.000 0.857 163 E CB -0.557 29.160 29.700 0.029 0.000 0.775 163 E HN 0.617 nan 8.360 nan 0.000 0.525 164 Q N -0.028 119.600 119.800 -0.285 0.000 2.488 164 Q HA -0.096 4.259 4.340 0.025 0.000 0.211 164 Q C 1.460 176.853 176.000 -1.011 0.000 0.967 164 Q CA 0.907 56.152 55.803 -0.931 0.000 0.926 164 Q CB -0.458 27.663 28.738 -1.029 0.000 0.992 164 Q HN 0.605 nan 8.270 nan 0.000 0.506 165 Y N -0.179 119.895 120.300 -0.376 0.000 2.315 165 Y HA -0.205 4.363 4.550 0.030 0.000 0.288 165 Y C 1.961 177.635 175.900 -0.377 0.000 1.154 165 Y CA 1.089 59.021 58.100 -0.280 0.000 1.229 165 Y CB -0.510 38.005 38.460 0.092 0.000 0.980 165 Y HN -0.148 nan 8.280 nan 0.000 0.540 166 K N 2.086 122.122 120.400 -0.606 0.000 2.063 166 K HA -0.152 4.183 4.320 0.025 0.000 0.208 166 K C 1.863 178.193 176.600 -0.451 0.000 1.048 166 K CA 2.178 58.205 56.287 -0.435 0.000 0.928 166 K CB -0.752 31.479 32.500 -0.447 0.000 0.713 166 K HN 0.744 nan 8.250 nan 0.000 0.442 167 I N -2.992 117.011 120.570 -0.945 0.000 3.226 167 I HA 0.047 4.233 4.170 0.025 0.000 0.277 167 I C 1.048 176.479 176.117 -1.142 0.000 1.243 167 I CA 0.601 61.083 61.300 -1.362 0.000 1.459 167 I CB -0.269 36.729 38.000 -1.669 0.000 1.093 167 I HN 0.042 nan 8.210 nan 0.000 0.453 168 H N 0.670 119.305 119.070 -0.725 0.000 2.553 168 H HA 0.301 4.876 4.556 0.031 0.000 0.265 168 H C 0.634 175.821 175.328 -0.236 0.000 0.964 168 H CA -0.146 55.585 56.048 -0.529 0.000 1.156 168 H CB -0.006 29.319 29.762 -0.728 0.000 1.411 168 H HN 0.319 nan 8.280 nan 0.000 0.558 169 M N 1.441 121.009 119.600 -0.054 0.000 2.248 169 M HA -0.039 4.456 4.480 0.025 0.000 0.345 169 M C 1.182 177.529 176.300 0.078 0.000 1.243 169 M CA 0.376 55.718 55.300 0.070 0.000 1.090 169 M CB 0.208 32.897 32.600 0.149 0.000 1.683 169 M HN 0.090 nan 8.290 nan 0.000 0.450 170 N N 1.288 120.028 118.700 0.067 0.000 2.272 170 N HA -0.172 4.583 4.740 0.025 0.000 0.185 170 N C 0.309 175.858 175.510 0.065 0.000 1.014 170 N CA 1.144 54.227 53.050 0.055 0.000 0.870 170 N CB -0.109 38.399 38.487 0.035 0.000 0.975 170 N HN 0.740 nan 8.380 nan 0.000 0.433 171 D N 0.098 120.544 120.400 0.077 0.000 2.328 171 D HA -0.090 4.565 4.640 0.025 0.000 0.221 171 D C 0.272 176.600 176.300 0.047 0.000 1.072 171 D CA -0.420 53.609 54.000 0.049 0.000 0.850 171 D CB -0.539 40.280 40.800 0.032 0.000 0.922 171 D HN 0.114 nan 8.370 nan 0.000 0.516 172 F N 2.705 122.626 119.950 -0.050 0.000 2.545 172 F HA 0.198 4.733 4.527 0.014 0.000 0.348 172 F C 0.223 175.971 175.800 -0.086 0.000 1.163 172 F CA 0.246 58.197 58.000 -0.082 0.000 1.331 172 F CB 0.573 39.494 39.000 -0.131 0.000 1.138 172 F HN 0.084 nan 8.300 nan 0.000 0.602 173 Q N 4.814 123.771 119.800 -1.406 0.000 2.527 173 Q HA 0.443 4.798 4.340 0.025 0.000 0.280 173 Q C -2.060 173.201 176.000 -1.232 0.000 0.977 173 Q CA -1.127 54.081 55.803 -0.993 0.000 0.837 173 Q CB 1.430 29.907 28.738 -0.433 0.000 1.454 173 Q HN 0.740 nan 8.270 nan 0.000 0.387 174 L N 1.476 122.292 121.223 -0.678 0.000 2.436 174 L HA 0.371 4.726 4.340 0.025 0.000 0.265 174 L C 0.165 176.811 176.870 -0.374 0.000 1.168 174 L CA -0.533 54.009 54.840 -0.497 0.000 0.815 174 L CB 1.352 43.119 42.059 -0.486 0.000 1.109 174 L HN 0.691 nan 8.230 nan 0.000 0.462 175 S N 0.885 116.422 115.700 -0.271 0.000 2.576 175 S HA 0.231 4.716 4.470 0.025 0.000 0.276 175 S C -0.058 174.473 174.600 -0.115 0.000 1.339 175 S CA -0.622 57.483 58.200 -0.159 0.000 1.039 175 S CB 1.089 64.242 63.200 -0.078 0.000 0.902 175 S HN 0.317 nan 8.310 nan 0.000 0.516 176 K N 1.990 122.338 120.400 -0.086 0.000 2.090 176 K HA 0.447 4.782 4.320 0.025 0.000 0.249 176 K C -2.695 173.893 176.600 -0.021 0.000 0.995 176 K CA -2.109 54.146 56.287 -0.053 0.000 0.914 176 K CB -0.155 32.309 32.500 -0.060 0.000 1.057 176 K HN 0.217 nan 8.250 nan 0.000 0.462 177 P HA -0.008 nan 4.420 nan 0.000 0.261 177 P C -0.985 176.304 177.300 -0.018 0.000 1.183 177 P CA 0.465 63.563 63.100 -0.003 0.000 0.761 177 P CB 0.438 32.136 31.700 -0.004 0.000 0.785 178 T N 3.196 117.738 114.554 -0.020 0.000 2.863 178 T HA 0.271 4.636 4.350 0.025 0.000 0.285 178 T C -0.210 174.472 174.700 -0.030 0.000 1.009 178 T CA -0.920 61.162 62.100 -0.030 0.000 0.989 178 T CB 1.271 70.117 68.868 -0.037 0.000 1.004 178 T HN 0.227 nan 8.240 nan 0.000 0.455 179 K N 2.694 123.075 120.400 -0.032 0.000 2.447 179 K HA 0.070 4.405 4.320 0.025 0.000 0.281 179 K C -0.184 176.396 176.600 -0.033 0.000 1.031 179 K CA -0.210 56.058 56.287 -0.030 0.000 1.019 179 K CB 0.339 32.821 32.500 -0.030 0.000 0.918 179 K HN 0.254 nan 8.250 nan 0.000 0.476 180 K N 2.953 123.334 120.400 -0.031 0.000 2.234 180 K HA 0.075 4.410 4.320 0.025 0.000 0.282 180 K C 0.703 177.284 176.600 -0.032 0.000 1.039 180 K CA -0.128 56.139 56.287 -0.033 0.000 0.928 180 K CB 1.545 34.026 32.500 -0.031 0.000 1.039 180 K HN 0.814 nan 8.250 nan 0.000 0.470 181 T N -0.904 113.629 114.554 -0.036 0.000 3.058 181 T HA 0.337 4.702 4.350 0.025 0.000 0.278 181 T C 0.493 175.173 174.700 -0.033 0.000 0.974 181 T CA -0.237 61.843 62.100 -0.033 0.000 0.893 181 T CB 0.096 68.942 68.868 -0.036 0.000 1.138 181 T HN 0.327 nan 8.240 nan 0.000 0.529 182 L N 0.424 121.626 121.223 -0.035 0.000 2.415 182 L HA 0.572 4.927 4.340 0.025 0.000 0.256 182 L C -0.029 176.820 176.870 -0.034 0.000 1.010 182 L CA -1.077 53.742 54.840 -0.035 0.000 0.826 182 L CB 2.260 44.296 42.059 -0.037 0.000 1.405 182 L HN -0.186 nan 8.230 nan 0.000 0.410 183 D N -0.013 120.367 120.400 -0.034 0.000 2.197 183 D HA 0.130 4.785 4.640 0.025 0.000 0.212 183 D C 0.041 176.319 176.300 -0.036 0.000 0.963 183 D CA 1.315 55.295 54.000 -0.033 0.000 0.864 183 D CB 0.857 41.640 40.800 -0.029 0.000 1.009 183 D HN 0.095 nan 8.370 nan 0.000 0.479 184 V N 0.955 120.846 119.914 -0.038 0.000 2.925 184 V HA 0.495 4.630 4.120 0.025 0.000 0.311 184 V C -0.530 175.546 176.094 -0.030 0.000 1.104 184 V CA -0.878 61.399 62.300 -0.039 0.000 0.954 184 V CB 3.195 34.992 31.823 -0.044 0.000 1.022 184 V HN -0.036 nan 8.190 nan 0.000 0.427 185 I N 2.586 123.150 120.570 -0.009 0.000 2.894 185 I HA 0.706 4.892 4.170 0.025 0.000 0.302 185 I C -2.268 173.881 176.117 0.054 0.000 1.188 185 I CA -0.807 60.518 61.300 0.043 0.000 1.014 185 I CB 2.647 40.700 38.000 0.089 0.000 1.242 185 I HN 0.794 nan 8.210 nan 0.000 0.430 186 Y N 4.768 124.965 120.300 -0.171 0.000 2.399 186 Y HA 0.673 5.247 4.550 0.041 0.000 0.327 186 Y C -0.861 174.578 175.900 -0.768 0.000 1.111 186 Y CA -0.594 57.242 58.100 -0.440 0.000 1.047 186 Y CB 1.944 40.016 38.460 -0.648 0.000 1.259 186 Y HN 0.544 nan 8.280 nan 0.000 0.434 187 G N 2.418 110.343 108.800 -1.457 0.000 2.470 187 G HA2 0.676 4.651 3.960 0.025 0.000 0.320 187 G HA3 0.676 4.651 3.960 0.025 0.000 0.320 187 G C -0.611 173.579 174.900 -1.183 0.000 1.245 187 G CA -0.360 43.499 45.100 -2.068 0.000 0.935 187 G HN 1.274 nan 8.290 nan 0.000 0.476 188 G N 0.035 108.537 108.800 -0.498 0.000 2.320 188 G HA2 0.626 4.601 3.960 0.025 0.000 0.296 188 G HA3 0.626 4.601 3.960 0.025 0.000 0.296 188 G C -0.333 174.748 174.900 0.302 0.000 1.306 188 G CA 0.260 45.303 45.100 -0.094 0.000 0.836 188 G HN 1.462 nan 8.290 nan 0.000 0.517 189 S N -1.198 114.666 115.700 0.274 0.000 2.758 189 S HA 0.622 5.107 4.470 0.025 0.000 0.292 189 S C 0.803 175.640 174.600 0.394 0.000 1.131 189 S CA -0.253 58.127 58.200 0.300 0.000 0.997 189 S CB 1.474 64.786 63.200 0.187 0.000 1.111 189 S HN 1.203 nan 8.310 nan 0.000 0.552 190 F N 1.568 121.604 119.950 0.144 0.000 2.604 190 F HA 0.283 4.822 4.527 0.021 0.000 0.298 190 F C 1.367 177.183 175.800 0.026 0.000 1.131 190 F CA 0.151 58.181 58.000 0.051 0.000 1.457 190 F CB -0.638 38.299 39.000 -0.105 0.000 1.095 190 F HN 0.729 nan 8.300 nan 0.000 0.574 191 R N 0.552 121.059 120.500 0.010 0.000 3.502 191 R HA -0.255 4.100 4.340 0.025 0.000 0.266 191 R C 0.624 176.804 176.300 -0.200 0.000 1.077 191 R CA 0.623 56.673 56.100 -0.084 0.000 0.718 191 R CB -2.563 27.676 30.300 -0.101 0.000 1.120 191 R HN 0.342 nan 8.270 nan 0.000 0.457 192 S N -2.287 113.352 115.700 -0.103 0.000 3.473 192 S HA -0.243 4.242 4.470 0.025 0.000 0.339 192 S C 1.253 175.688 174.600 -0.275 0.000 1.148 192 S CA 1.744 59.919 58.200 -0.042 0.000 0.969 192 S CB -1.289 61.910 63.200 -0.002 0.000 0.936 192 S HN 1.268 nan 8.310 nan 0.000 0.530 193 G N -0.076 108.110 108.800 -1.023 0.000 2.179 193 G HA2 -0.356 3.619 3.960 0.025 0.000 0.260 193 G HA3 -0.356 3.619 3.960 0.025 0.000 0.260 193 G C 0.534 175.154 174.900 -0.467 0.000 0.977 193 G CA 0.551 45.100 45.100 -0.917 0.000 0.641 193 G HN 0.543 nan 8.290 nan 0.000 0.533 194 Q N -0.589 118.986 119.800 -0.374 0.000 2.439 194 Q HA 0.037 4.392 4.340 0.025 0.000 0.211 194 Q C 2.108 177.962 176.000 -0.244 0.000 0.978 194 Q CA 1.317 56.972 55.803 -0.246 0.000 0.897 194 Q CB 0.088 28.694 28.738 -0.220 0.000 0.956 194 Q HN 0.752 nan 8.270 nan 0.000 0.483 195 R N -0.140 120.185 120.500 -0.293 0.000 2.592 195 R HA 0.093 4.448 4.340 0.025 0.000 0.439 195 R C 1.066 177.244 176.300 -0.203 0.000 0.995 195 R CA -0.012 55.962 56.100 -0.209 0.000 1.141 195 R CB 0.531 30.748 30.300 -0.138 0.000 1.495 195 R HN 0.078 nan 8.270 nan 0.000 0.579 196 E N -0.151 119.882 120.200 -0.279 0.000 2.077 196 E HA -0.178 4.187 4.350 0.025 0.000 0.193 196 E C 1.343 177.772 176.600 -0.285 0.000 0.989 196 E CA 1.573 57.870 56.400 -0.173 0.000 0.800 196 E CB 0.131 29.787 29.700 -0.073 0.000 0.746 196 E HN 0.222 nan 8.360 nan 0.000 0.452 197 S N -0.110 115.173 115.700 -0.694 0.000 2.356 197 S HA -0.146 4.339 4.470 0.025 0.000 0.223 197 S C 1.842 176.241 174.600 -0.334 0.000 1.032 197 S CA 1.151 58.828 58.200 -0.873 0.000 1.005 197 S CB -0.065 62.546 63.200 -0.983 0.000 0.867 197 S HN 0.132 nan 8.310 nan 0.000 0.449 198 K N 0.743 121.029 120.400 -0.190 0.000 2.097 198 K HA 0.065 4.400 4.320 0.025 0.000 0.205 198 K C 2.136 178.766 176.600 0.051 0.000 1.050 198 K CA 1.125 57.407 56.287 -0.008 0.000 0.938 198 K CB -0.551 31.977 32.500 0.048 0.000 0.718 198 K HN 0.497 nan 8.250 nan 0.000 0.442 199 M N 0.255 119.865 119.600 0.017 0.000 2.132 199 M HA -0.141 4.354 4.480 0.025 0.000 0.263 199 M C 2.259 178.643 176.300 0.141 0.000 1.065 199 M CA 1.214 56.578 55.300 0.106 0.000 1.122 199 M CB -0.328 32.518 32.600 0.410 0.000 1.365 199 M HN -0.178 nan 8.290 nan 0.000 0.411 200 V N 0.307 120.192 119.914 -0.048 0.000 2.358 200 V HA -0.246 3.889 4.120 0.025 0.000 0.246 200 V C 2.266 178.337 176.094 -0.038 0.000 1.047 200 V CA 2.178 64.318 62.300 -0.266 0.000 1.035 200 V CB -0.698 30.962 31.823 -0.272 0.000 0.658 200 V HN 0.458 nan 8.190 nan 0.000 0.452 201 E N 0.499 120.629 120.200 -0.117 0.000 2.038 201 E HA -0.230 4.135 4.350 0.025 0.000 0.195 201 E C 1.726 178.141 176.600 -0.309 0.000 1.000 201 E CA 2.137 58.369 56.400 -0.280 0.000 0.803 201 E CB -0.313 29.068 29.700 -0.533 0.000 0.750 201 E HN 0.584 nan 8.360 nan 0.000 0.448 202 F N -0.883 119.059 119.950 -0.013 0.000 2.754 202 F HA 0.258 4.808 4.527 0.039 0.000 0.297 202 F C 1.544 177.320 175.800 -0.041 0.000 1.122 202 F CA 0.295 58.273 58.000 -0.037 0.000 1.400 202 F CB 0.361 39.307 39.000 -0.090 0.000 1.117 202 F HN 0.007 nan 8.300 nan 0.000 0.587 203 L N -2.210 119.114 121.223 0.168 0.000 2.781 203 L HA 0.245 4.600 4.340 0.025 0.000 0.245 203 L C -0.514 176.335 176.870 -0.034 0.000 1.118 203 L CA 0.010 54.875 54.840 0.040 0.000 0.918 203 L CB 0.209 42.241 42.059 -0.045 0.000 1.246 203 L HN -0.180 nan 8.230 nan 0.000 0.526 204 F N 0.145 120.023 119.950 -0.120 0.000 2.458 204 F HA 0.327 4.868 4.527 0.025 0.000 0.330 204 F C 0.668 176.458 175.800 -0.017 0.000 1.082 204 F CA -1.409 56.521 58.000 -0.117 0.000 0.995 204 F CB 0.802 39.703 39.000 -0.166 0.000 1.170 204 F HN -0.023 nan 8.300 nan 0.000 0.478 205 D N 0.390 120.902 120.400 0.188 0.000 2.708 205 D HA -0.187 4.468 4.640 0.025 0.000 0.236 205 D C 1.278 177.628 176.300 0.083 0.000 1.146 205 D CA 1.321 55.409 54.000 0.148 0.000 0.662 205 D CB -0.982 39.934 40.800 0.194 0.000 1.059 205 D HN 0.765 nan 8.370 nan 0.000 0.428 206 T N -4.399 110.183 114.554 0.046 0.000 3.037 206 T HA 0.349 4.714 4.350 0.025 0.000 0.251 206 T C 1.736 176.447 174.700 0.018 0.000 1.079 206 T CA 1.173 63.291 62.100 0.029 0.000 1.067 206 T CB 0.855 69.734 68.868 0.018 0.000 0.948 206 T HN 0.604 nan 8.240 nan 0.000 0.496 207 G N 1.242 110.051 108.800 0.014 0.000 2.184 207 G HA2 -0.210 3.765 3.960 0.025 0.000 0.264 207 G HA3 -0.210 3.765 3.960 0.025 0.000 0.264 207 G C -0.058 174.841 174.900 -0.003 0.000 0.975 207 G CA 0.486 45.591 45.100 0.009 0.000 0.642 207 G HN 0.643 nan 8.290 nan 0.000 0.536 208 L N -0.385 120.831 121.223 -0.012 0.000 2.365 208 L HA 0.532 4.887 4.340 0.025 0.000 0.267 208 L C 0.531 177.379 176.870 -0.036 0.000 1.033 208 L CA -1.215 53.613 54.840 -0.020 0.000 0.802 208 L CB 1.037 43.084 42.059 -0.019 0.000 1.267 208 L HN 0.073 nan 8.230 nan 0.000 0.457 209 N N 1.838 120.517 118.700 -0.036 0.000 2.555 209 N HA 0.337 5.092 4.740 0.025 0.000 0.244 209 N C -1.101 174.375 175.510 -0.057 0.000 1.114 209 N CA 0.032 53.056 53.050 -0.044 0.000 0.963 209 N CB -0.127 38.340 38.487 -0.033 0.000 1.276 209 N HN 0.384 nan 8.380 nan 0.000 0.510 210 I N 1.132 121.651 120.570 -0.085 0.000 2.441 210 I HA 0.328 4.513 4.170 0.025 0.000 0.295 210 I C 0.233 176.274 176.117 -0.128 0.000 0.994 210 I CA -0.878 60.358 61.300 -0.105 0.000 1.144 210 I CB 1.844 39.761 38.000 -0.139 0.000 1.314 210 I HN 0.392 nan 8.210 nan 0.000 0.445 211 E N 5.178 125.329 120.200 -0.083 0.000 2.222 211 E HA 0.372 4.737 4.350 0.025 0.000 0.267 211 E C -1.833 174.769 176.600 0.003 0.000 0.884 211 E CA -0.624 55.745 56.400 -0.051 0.000 0.764 211 E CB 1.949 31.660 29.700 0.017 0.000 1.169 211 E HN 0.401 nan 8.360 nan 0.000 0.413 212 F N 6.808 126.590 119.950 -0.280 0.000 2.366 212 F HA 0.357 4.921 4.527 0.063 0.000 0.366 212 F C -1.371 174.399 175.800 -0.051 0.000 1.096 212 F CA -1.452 56.384 58.000 -0.274 0.000 1.060 212 F CB 0.147 38.645 39.000 -0.836 0.000 1.282 212 F HN 0.390 nan 8.300 nan 0.000 0.450 213 F N 3.002 123.124 119.950 0.287 0.000 2.408 213 F HA 0.975 5.435 4.527 -0.111 0.000 0.325 213 F C 0.331 176.333 175.800 0.337 0.000 1.082 213 F CA -0.494 57.652 58.000 0.242 0.000 1.032 213 F CB 0.757 39.816 39.000 0.098 0.000 1.259 213 F HN 0.812 nan 8.300 nan 0.000 0.503 214 G N 1.559 110.576 108.800 0.362 0.000 2.352 214 G HA2 -0.213 3.762 3.960 0.025 0.000 0.324 214 G HA3 -0.213 3.762 3.960 0.025 0.000 0.324 214 G C -0.071 174.972 174.900 0.240 0.000 1.249 214 G CA -0.220 45.020 45.100 0.233 0.000 1.053 214 G HN 0.850 nan 8.290 nan 0.000 0.492 215 N N 0.598 119.418 118.700 0.201 0.000 2.309 215 N HA 0.083 4.838 4.740 0.025 0.000 0.182 215 N C 1.639 177.237 175.510 0.147 0.000 1.018 215 N CA 1.298 54.443 53.050 0.158 0.000 0.876 215 N CB -0.357 38.212 38.487 0.136 0.000 0.972 215 N HN 1.134 nan 8.380 nan 0.000 0.434 216 A N 1.205 124.148 122.820 0.206 0.000 2.520 216 A HA 0.200 4.535 4.320 0.025 0.000 0.235 216 A C 0.193 177.762 177.584 -0.026 0.000 1.065 216 A CA 0.448 52.562 52.037 0.127 0.000 0.764 216 A CB 0.291 19.341 19.000 0.082 0.000 1.002 216 A HN 0.297 nan 8.150 nan 0.000 0.502 217 R N 0.314 120.650 120.500 -0.272 0.000 2.744 217 R HA 0.260 4.615 4.340 0.025 0.000 0.279 217 R C 0.728 176.489 176.300 -0.899 0.000 0.977 217 R CA -0.608 55.129 56.100 -0.605 0.000 0.906 217 R CB 1.606 31.723 30.300 -0.306 0.000 1.197 217 R HN 0.977 nan 8.270 nan 0.000 0.463 218 E N 2.645 122.038 120.200 -1.346 0.000 2.097 218 E HA -0.260 4.105 4.350 0.025 0.000 0.196 218 E C 0.969 177.516 176.600 -0.088 0.000 1.000 218 E CA 1.889 57.806 56.400 -0.804 0.000 0.804 218 E CB 0.219 29.644 29.700 -0.459 0.000 0.740 218 E HN 0.503 nan 8.360 nan 0.000 0.454 219 K N -0.062 120.266 120.400 -0.120 0.000 2.442 219 K HA -0.157 4.178 4.320 0.025 0.000 0.198 219 K C 1.759 178.310 176.600 -0.082 0.000 1.044 219 K CA 1.211 57.487 56.287 -0.019 0.000 0.948 219 K CB -0.029 32.438 32.500 -0.054 0.000 0.762 219 K HN 0.226 nan 8.250 nan 0.000 0.472 220 Q N 0.185 119.833 119.800 -0.254 0.000 2.311 220 Q HA 0.045 4.400 4.340 0.025 0.000 0.203 220 Q C -0.337 175.296 176.000 -0.612 0.000 0.954 220 Q CA 0.410 55.805 55.803 -0.681 0.000 0.885 220 Q CB 0.102 27.972 28.738 -1.447 0.000 0.963 220 Q HN 0.281 nan 8.270 nan 0.000 0.471 221 F N 1.991 121.864 119.950 -0.128 0.000 2.515 221 F HA 0.145 4.685 4.527 0.022 0.000 0.353 221 F C 0.849 176.862 175.800 0.356 0.000 1.213 221 F CA -0.066 58.060 58.000 0.209 0.000 1.194 221 F CB 0.215 39.338 39.000 0.205 0.000 1.488 221 F HN -0.032 nan 8.300 nan 0.000 0.619 222 K N -0.313 120.260 120.400 0.289 0.000 2.533 222 K HA 0.130 4.465 4.320 0.025 0.000 0.202 222 K C -0.010 176.658 176.600 0.114 0.000 1.096 222 K CA -0.509 55.885 56.287 0.178 0.000 1.056 222 K CB 0.243 32.791 32.500 0.080 0.000 0.890 222 K HN 0.184 nan 8.250 nan 0.000 0.552 223 N N 3.757 122.560 118.700 0.172 0.000 2.431 223 N HA 0.045 4.800 4.740 0.025 0.000 0.265 223 N C -1.394 174.102 175.510 -0.023 0.000 1.184 223 N CA -1.443 51.655 53.050 0.079 0.000 0.943 223 N CB 1.178 39.764 38.487 0.165 0.000 1.080 223 N HN 0.078 nan 8.380 nan 0.000 0.477 224 P HA -0.139 nan 4.420 nan 0.000 0.223 224 P C 0.423 177.609 177.300 -0.190 0.000 1.144 224 P CA 1.219 64.250 63.100 -0.115 0.000 0.783 224 P CB 0.410 32.052 31.700 -0.097 0.000 0.771 225 K N -1.234 118.942 120.400 -0.373 0.000 2.296 225 K HA -0.044 4.292 4.320 0.025 0.000 0.200 225 K C 0.136 176.369 176.600 -0.611 0.000 1.048 225 K CA 0.868 56.798 56.287 -0.595 0.000 0.966 225 K CB -0.090 31.839 32.500 -0.952 0.000 0.754 225 K HN 0.277 nan 8.250 nan 0.000 0.466 226 Y N 1.110 121.435 120.300 0.042 0.000 2.562 226 Y HA 0.258 4.825 4.550 0.029 0.000 0.363 226 Y C -2.417 173.551 175.900 0.114 0.000 0.991 226 Y CA -3.748 54.390 58.100 0.064 0.000 1.121 226 Y CB -0.210 38.293 38.460 0.072 0.000 1.159 226 Y HN -0.028 nan 8.280 nan 0.000 0.651 227 P HA 0.118 nan 4.420 nan 0.000 0.272 227 P C -0.255 177.133 177.300 0.148 0.000 1.230 227 P CA 0.203 63.315 63.100 0.019 0.000 0.788 227 P CB 1.508 33.176 31.700 -0.053 0.000 0.949 228 W N -0.796 120.529 121.300 0.042 0.000 3.066 228 W HA 0.355 5.037 4.660 0.037 0.000 0.330 228 W C -1.028 175.560 176.519 0.116 0.000 1.253 228 W CA -0.747 56.650 57.345 0.087 0.000 1.187 228 W CB 0.634 30.162 29.460 0.113 0.000 1.434 228 W HN 0.160 nan 8.180 nan 0.000 0.572 229 T N 0.427 115.250 114.554 0.450 0.000 3.138 229 T HA 0.083 4.448 4.350 0.025 0.000 0.245 229 T C 0.101 175.108 174.700 0.511 0.000 0.982 229 T CA 0.489 62.761 62.100 0.286 0.000 1.134 229 T CB 0.163 69.125 68.868 0.156 0.000 1.032 229 T HN 0.048 nan 8.240 nan 0.000 0.442 230 K N 2.321 123.006 120.400 0.475 0.000 2.293 230 K HA 0.769 5.104 4.320 0.025 0.000 0.267 230 K C -0.630 176.088 176.600 0.196 0.000 1.010 230 K CA -0.312 56.163 56.287 0.313 0.000 0.875 230 K CB 1.620 34.212 32.500 0.152 0.000 1.106 230 K HN 0.301 nan 8.250 nan 0.000 0.450 231 A N 4.958 127.774 122.820 -0.007 0.000 2.282 231 A HA 0.672 5.008 4.320 0.025 0.000 0.319 231 A C -2.059 175.176 177.584 -0.582 0.000 1.121 231 A CA -1.318 50.315 52.037 -0.673 0.000 0.836 231 A CB 0.103 18.680 19.000 -0.705 0.000 1.146 231 A HN 0.457 nan 8.150 nan 0.000 0.494 232 P HA 0.290 nan 4.420 nan 0.000 0.275 232 P C -0.651 176.375 177.300 -0.457 0.000 1.266 232 P CA -0.274 62.469 63.100 -0.595 0.000 0.793 232 P CB 0.512 31.795 31.700 -0.695 0.000 1.074 233 V N 0.983 120.718 119.914 -0.298 0.000 2.461 233 V HA 0.132 4.268 4.120 0.025 0.000 0.275 233 V C 0.211 176.186 176.094 -0.197 0.000 1.047 233 V CA 0.054 62.270 62.300 -0.141 0.000 0.955 233 V CB -0.739 31.047 31.823 -0.061 0.000 0.988 233 V HN 0.294 nan 8.190 nan 0.000 0.471 234 F N 3.582 123.506 119.950 -0.044 0.000 2.410 234 F HA 0.543 5.095 4.527 0.041 0.000 0.349 234 F C 0.881 176.712 175.800 0.051 0.000 1.117 234 F CA -0.316 57.684 58.000 0.001 0.000 1.104 234 F CB 1.636 40.585 39.000 -0.085 0.000 1.122 234 F HN 0.580 nan 8.300 nan 0.000 0.483 235 T N -0.124 114.579 114.554 0.247 0.000 2.942 235 T HA 0.768 5.133 4.350 0.025 0.000 0.289 235 T C 0.410 175.248 174.700 0.230 0.000 1.044 235 T CA -0.894 61.324 62.100 0.197 0.000 1.023 235 T CB 1.503 70.462 68.868 0.152 0.000 1.123 235 T HN 0.707 nan 8.240 nan 0.000 0.512 236 G N 0.559 109.461 108.800 0.171 0.000 2.712 236 G HA2 0.397 4.373 3.960 0.025 0.000 0.258 236 G HA3 0.397 4.373 3.960 0.025 0.000 0.258 236 G C -0.117 174.913 174.900 0.218 0.000 1.241 236 G CA -0.857 44.343 45.100 0.165 0.000 0.923 236 G HN 1.092 nan 8.290 nan 0.000 0.548 237 K N -1.333 119.181 120.400 0.190 0.000 2.126 237 K HA 0.591 4.926 4.320 0.025 0.000 0.257 237 K C 0.113 176.830 176.600 0.194 0.000 1.007 237 K CA -0.538 55.883 56.287 0.223 0.000 0.928 237 K CB 1.348 33.950 32.500 0.169 0.000 1.013 237 K HN 0.583 nan 8.250 nan 0.000 0.473 238 I N -3.028 117.677 120.570 0.225 0.000 3.042 238 I HA 0.498 4.683 4.170 0.025 0.000 0.310 238 I C -2.767 173.447 176.117 0.162 0.000 1.117 238 I CA -3.254 58.137 61.300 0.152 0.000 1.003 238 I CB 1.858 39.913 38.000 0.091 0.000 1.228 238 I HN 0.430 nan 8.210 nan 0.000 0.443 239 P HA 0.180 nan 4.420 nan 0.000 0.269 239 P C 0.576 177.987 177.300 0.186 0.000 1.209 239 P CA -0.333 62.866 63.100 0.165 0.000 0.776 239 P CB 0.643 32.430 31.700 0.144 0.000 0.876 240 M N 2.707 122.456 119.600 0.247 0.000 2.202 240 M HA -0.211 4.284 4.480 0.025 0.000 0.262 240 M C 1.025 177.463 176.300 0.231 0.000 1.063 240 M CA 1.929 57.388 55.300 0.264 0.000 1.097 240 M CB -0.333 32.491 32.600 0.374 0.000 1.382 240 M HN 0.333 nan 8.290 nan 0.000 0.413 241 N N -0.514 118.313 118.700 0.212 0.000 2.501 241 N HA -0.082 4.673 4.740 0.025 0.000 0.195 241 N C 0.544 176.070 175.510 0.027 0.000 1.213 241 N CA 0.632 53.745 53.050 0.104 0.000 0.864 241 N CB -0.177 38.246 38.487 -0.107 0.000 0.999 241 N HN 0.378 nan 8.380 nan 0.000 0.454 242 M N -0.553 119.073 119.600 0.043 0.000 2.347 242 M HA 0.235 4.730 4.480 0.025 0.000 0.324 242 M C 1.016 177.305 176.300 -0.018 0.000 1.028 242 M CA -0.041 55.256 55.300 -0.005 0.000 0.988 242 M CB 0.467 33.062 32.600 -0.008 0.000 1.528 242 M HN -0.044 nan 8.290 nan 0.000 0.550 243 V N 0.066 120.003 119.914 0.039 0.000 2.307 243 V HA -0.198 3.937 4.120 0.025 0.000 0.245 243 V C 2.298 178.398 176.094 0.010 0.000 1.045 243 V CA 2.086 64.426 62.300 0.067 0.000 1.024 243 V CB -0.609 31.301 31.823 0.146 0.000 0.651 243 V HN 0.423 nan 8.190 nan 0.000 0.449 244 S N -0.485 115.213 115.700 -0.004 0.000 2.382 244 S HA -0.211 4.274 4.470 0.025 0.000 0.228 244 S C 1.948 176.513 174.600 -0.058 0.000 1.027 244 S CA 1.492 59.679 58.200 -0.022 0.000 0.991 244 S CB -0.267 62.913 63.200 -0.034 0.000 0.823 244 S HN 0.634 nan 8.310 nan 0.000 0.469 245 E N 1.225 121.378 120.200 -0.078 0.000 2.110 245 E HA -0.123 4.242 4.350 0.025 0.000 0.193 245 E C 2.010 178.534 176.600 -0.127 0.000 0.988 245 E CA 0.991 57.334 56.400 -0.095 0.000 0.804 245 E CB -0.119 29.526 29.700 -0.092 0.000 0.745 245 E HN 0.195 nan 8.360 nan 0.000 0.458 246 K N 0.762 121.050 120.400 -0.187 0.000 2.001 246 K HA -0.072 4.263 4.320 0.025 0.000 0.208 246 K C 1.578 178.025 176.600 -0.254 0.000 1.048 246 K CA 1.354 57.443 56.287 -0.331 0.000 0.932 246 K CB -0.265 31.828 32.500 -0.677 0.000 0.715 246 K HN 0.017 nan 8.250 nan 0.000 0.437 247 N N 0.285 118.901 118.700 -0.140 0.000 2.205 247 N HA -0.116 4.639 4.740 0.025 0.000 0.186 247 N C 1.528 177.010 175.510 -0.047 0.000 1.015 247 N CA 1.398 54.426 53.050 -0.036 0.000 0.862 247 N CB -0.398 38.099 38.487 0.016 0.000 0.986 247 N HN 0.140 nan 8.380 nan 0.000 0.429 248 S N 1.072 116.737 115.700 -0.058 0.000 2.500 248 S HA -0.066 4.419 4.470 0.025 0.000 0.239 248 S C 1.604 176.173 174.600 -0.052 0.000 0.989 248 S CA 0.588 58.761 58.200 -0.044 0.000 0.951 248 S CB -0.085 63.088 63.200 -0.045 0.000 0.759 248 S HN 0.468 nan 8.310 nan 0.000 0.523 249 Q N 0.392 120.148 119.800 -0.073 0.000 2.435 249 Q HA 0.214 4.569 4.340 0.025 0.000 0.207 249 Q C 0.644 176.613 176.000 -0.053 0.000 0.956 249 Q CA 0.442 56.204 55.803 -0.068 0.000 0.917 249 Q CB 0.014 28.698 28.738 -0.090 0.000 0.997 249 Q HN 0.503 nan 8.270 nan 0.000 0.497 250 A N 0.145 122.937 122.820 -0.046 0.000 2.311 250 A HA 0.377 4.712 4.320 0.025 0.000 0.334 250 A C 0.672 178.234 177.584 -0.037 0.000 1.139 250 A CA -0.583 51.431 52.037 -0.038 0.000 0.830 250 A CB 0.701 19.683 19.000 -0.030 0.000 1.234 250 A HN 0.155 nan 8.150 nan 0.000 0.483 251 I N 0.369 120.916 120.570 -0.038 0.000 2.315 251 I HA -0.051 4.134 4.170 0.025 0.000 0.248 251 I C 1.264 177.350 176.117 -0.051 0.000 1.117 251 I CA 1.780 63.054 61.300 -0.043 0.000 1.404 251 I CB -0.052 37.923 38.000 -0.042 0.000 1.071 251 I HN 0.684 nan 8.210 nan 0.000 0.419 252 A N 0.007 122.797 122.820 -0.050 0.000 2.556 252 A HA 0.852 5.187 4.320 0.025 0.000 0.294 252 A C -1.227 176.326 177.584 -0.052 0.000 1.091 252 A CA -0.330 51.671 52.037 -0.060 0.000 0.704 252 A CB 1.368 20.323 19.000 -0.075 0.000 1.300 252 A HN 0.081 nan 8.150 nan 0.000 0.406 253 A N 0.580 123.364 122.820 -0.061 0.000 2.374 253 A HA 0.667 5.002 4.320 0.025 0.000 0.305 253 A C -0.994 176.534 177.584 -0.094 0.000 1.053 253 A CA -0.468 51.535 52.037 -0.056 0.000 0.726 253 A CB 1.004 19.977 19.000 -0.044 0.000 1.229 253 A HN 1.678 nan 8.150 nan 0.000 0.431 254 L N 3.244 124.420 121.223 -0.079 0.000 2.349 254 L HA 0.509 4.864 4.340 0.025 0.000 0.275 254 L C -0.763 176.022 176.870 -0.141 0.000 1.115 254 L CA -0.015 54.744 54.840 -0.134 0.000 0.820 254 L CB 0.503 42.480 42.059 -0.137 0.000 1.135 254 L HN 0.529 nan 8.230 nan 0.000 0.445 255 I N 7.188 127.584 120.570 -0.290 0.000 2.382 255 I HA 0.422 4.607 4.170 0.025 0.000 0.286 255 I C -0.114 175.682 176.117 -0.536 0.000 1.002 255 I CA -0.257 60.802 61.300 -0.400 0.000 1.135 255 I CB 0.870 38.603 38.000 -0.444 0.000 1.288 255 I HN 0.641 nan 8.210 nan 0.000 0.448 256 I N 2.402 122.676 120.570 -0.493 0.000 3.095 256 I HA 1.032 5.218 4.170 0.025 0.000 0.310 256 I C -0.208 175.688 176.117 -0.367 0.000 1.196 256 I CA -0.762 60.287 61.300 -0.419 0.000 0.985 256 I CB 2.638 40.505 38.000 -0.221 0.000 1.250 256 I HN 0.501 nan 8.210 nan 0.000 0.446 257 G N 0.868 109.622 108.800 -0.076 0.000 2.687 257 G HA2 0.477 4.452 3.960 0.025 0.000 0.291 257 G HA3 0.477 4.452 3.960 0.025 0.000 0.291 257 G C -1.969 172.983 174.900 0.085 0.000 1.420 257 G CA -0.564 44.649 45.100 0.188 0.000 0.796 257 G HN 0.613 nan 8.290 nan 0.000 0.485 258 D N -0.349 119.943 120.400 -0.179 0.000 2.357 258 D HA 0.259 4.914 4.640 0.025 0.000 0.242 258 D C 1.440 177.641 176.300 -0.165 0.000 1.153 258 D CA -0.411 53.375 54.000 -0.357 0.000 0.918 258 D CB 1.588 41.906 40.800 -0.804 0.000 1.181 258 D HN 0.387 nan 8.370 nan 0.000 0.435 259 K N 1.043 121.370 120.400 -0.122 0.000 2.059 259 K HA -0.184 4.151 4.320 0.025 0.000 0.212 259 K C 0.891 177.488 176.600 -0.005 0.000 1.050 259 K CA 1.705 57.973 56.287 -0.032 0.000 0.927 259 K CB -0.288 32.191 32.500 -0.035 0.000 0.714 259 K HN 0.410 nan 8.250 nan 0.000 0.447 260 N N -0.955 117.706 118.700 -0.064 0.000 2.571 260 N HA -0.083 4.672 4.740 0.025 0.000 0.189 260 N C 0.457 176.077 175.510 0.182 0.000 1.154 260 N CA 0.006 53.075 53.050 0.032 0.000 0.907 260 N CB 0.054 38.551 38.487 0.017 0.000 0.977 260 N HN 0.177 nan 8.380 nan 0.000 0.449 261 Y N 0.846 121.129 120.300 -0.028 0.000 2.476 261 Y HA 0.141 4.703 4.550 0.021 0.000 0.283 261 Y C 0.574 176.446 175.900 -0.047 0.000 1.109 261 Y CA -0.335 57.769 58.100 0.005 0.000 1.246 261 Y CB -0.416 38.096 38.460 0.086 0.000 1.068 261 Y HN -0.047 nan 8.280 nan 0.000 0.552 262 N N 2.599 121.377 118.700 0.130 0.000 2.365 262 N HA -0.106 4.649 4.740 0.025 0.000 0.265 262 N C 0.046 175.502 175.510 -0.090 0.000 1.288 262 N CA 0.899 53.931 53.050 -0.030 0.000 0.869 262 N CB -0.030 38.494 38.487 0.061 0.000 1.071 262 N HN 0.210 nan 8.380 nan 0.000 0.480 263 D N -0.172 120.092 120.400 -0.227 0.000 2.882 263 D HA -0.223 4.432 4.640 0.025 0.000 0.229 263 D C 0.570 176.799 176.300 -0.118 0.000 1.167 263 D CA 0.993 54.894 54.000 -0.165 0.000 0.759 263 D CB -0.720 40.028 40.800 -0.086 0.000 1.088 263 D HN 0.658 nan 8.370 nan 0.000 0.425 264 N N -1.353 117.290 118.700 -0.095 0.000 3.013 264 N HA 0.068 4.823 4.740 0.025 0.000 0.250 264 N C -0.508 174.999 175.510 -0.005 0.000 0.997 264 N CA 0.249 53.306 53.050 0.013 0.000 1.052 264 N CB 0.241 38.863 38.487 0.226 0.000 1.663 264 N HN -0.028 nan 8.380 nan 0.000 0.641 265 F N 1.724 121.562 119.950 -0.186 0.000 2.404 265 F HA 0.499 5.039 4.527 0.022 0.000 0.339 265 F C 0.291 175.942 175.800 -0.247 0.000 1.105 265 F CA -0.663 57.193 58.000 -0.240 0.000 1.087 265 F CB 1.023 39.683 39.000 -0.566 0.000 1.143 265 F HN -0.018 nan 8.300 nan 0.000 0.491 266 I N 2.793 123.370 120.570 0.011 0.000 2.354 266 I HA 0.253 4.438 4.170 0.025 0.000 0.292 266 I C 0.257 176.390 176.117 0.028 0.000 0.989 266 I CA -0.375 60.923 61.300 -0.003 0.000 1.188 266 I CB 1.431 39.400 38.000 -0.052 0.000 1.342 266 I HN 0.601 nan 8.210 nan 0.000 0.457 267 T N 3.291 117.862 114.554 0.027 0.000 2.936 267 T HA 0.551 4.916 4.350 0.025 0.000 0.282 267 T C 1.470 176.115 174.700 -0.093 0.000 1.003 267 T CA -0.789 61.297 62.100 -0.023 0.000 1.005 267 T CB 1.579 70.435 68.868 -0.019 0.000 1.097 267 T HN 0.385 nan 8.240 nan 0.000 0.532 268 L N 0.495 121.690 121.223 -0.047 0.000 2.043 268 L HA -0.151 4.204 4.340 0.025 0.000 0.212 268 L C 3.147 179.968 176.870 -0.082 0.000 1.075 268 L CA 1.965 56.778 54.840 -0.046 0.000 0.752 268 L CB -0.645 41.375 42.059 -0.064 0.000 0.891 268 L HN 0.790 nan 8.230 nan 0.000 0.432 269 R N -0.288 120.134 120.500 -0.129 0.000 2.159 269 R HA -0.130 4.225 4.340 0.025 0.000 0.237 269 R C 1.905 178.082 176.300 -0.205 0.000 1.131 269 R CA 1.488 57.486 56.100 -0.169 0.000 0.982 269 R CB -1.032 29.122 30.300 -0.243 0.000 0.868 269 R HN 0.155 nan 8.270 nan 0.000 0.453 270 V N 0.621 120.354 119.914 -0.301 0.000 2.295 270 V HA -0.217 3.918 4.120 0.025 0.000 0.246 270 V C 1.963 177.800 176.094 -0.428 0.000 1.049 270 V CA 2.076 64.109 62.300 -0.445 0.000 1.024 270 V CB -0.640 30.784 31.823 -0.665 0.000 0.648 270 V HN 0.445 nan 8.190 nan 0.000 0.447 271 W N 0.180 121.397 121.300 -0.138 0.000 2.409 271 W HA -0.047 4.626 4.660 0.022 0.000 0.299 271 W C 2.508 178.976 176.519 -0.086 0.000 1.203 271 W CA 0.720 57.974 57.345 -0.153 0.000 1.298 271 W CB -0.276 29.031 29.460 -0.255 0.000 1.127 271 W HN 0.207 nan 8.180 nan 0.000 0.528 272 E N -0.254 120.009 120.200 0.104 0.000 2.153 272 E HA -0.154 4.211 4.350 0.025 0.000 0.194 272 E C 1.881 178.506 176.600 0.041 0.000 0.988 272 E CA 1.668 58.105 56.400 0.062 0.000 0.811 272 E CB -0.341 29.367 29.700 0.013 0.000 0.746 272 E HN 0.208 nan 8.360 nan 0.000 0.466 273 T N 0.811 115.361 114.554 -0.007 0.000 2.852 273 T HA -0.032 4.333 4.350 0.025 0.000 0.256 273 T C 1.818 176.532 174.700 0.024 0.000 1.038 273 T CA 0.540 62.628 62.100 -0.021 0.000 1.141 273 T CB -0.071 68.742 68.868 -0.091 0.000 0.869 273 T HN 0.101 nan 8.240 nan 0.000 0.439 274 M N 1.086 120.699 119.600 0.023 0.000 2.159 274 M HA -0.043 4.452 4.480 0.025 0.000 0.263 274 M C 2.208 178.649 176.300 0.235 0.000 1.063 274 M CA 1.391 56.738 55.300 0.077 0.000 1.110 274 M CB -0.162 32.466 32.600 0.047 0.000 1.374 274 M HN 0.294 nan 8.290 nan 0.000 0.411 275 A N -0.384 122.578 122.820 0.237 0.000 2.167 275 A HA 0.037 4.372 4.320 0.025 0.000 0.214 275 A C 1.320 178.989 177.584 0.140 0.000 1.151 275 A CA 0.726 52.907 52.037 0.240 0.000 0.735 275 A CB -0.584 18.607 19.000 0.318 0.000 0.802 275 A HN 0.606 nan 8.150 nan 0.000 0.467 276 S N -0.717 115.072 115.700 0.147 0.000 2.652 276 S HA 0.238 4.723 4.470 0.025 0.000 0.267 276 S C 0.395 175.098 174.600 0.172 0.000 1.201 276 S CA 0.344 58.600 58.200 0.094 0.000 0.996 276 S CB 0.744 63.968 63.200 0.041 0.000 1.054 276 S HN 0.206 nan 8.310 nan 0.000 0.561 277 D N -0.196 120.254 120.400 0.082 0.000 2.328 277 D HA 0.371 5.026 4.640 0.025 0.000 0.221 277 D C 0.167 176.481 176.300 0.022 0.000 1.072 277 D CA 0.084 54.130 54.000 0.076 0.000 0.850 277 D CB -0.154 40.664 40.800 0.031 0.000 0.922 277 D HN 0.757 nan 8.370 nan 0.000 0.516 278 A N 0.010 122.838 122.820 0.014 0.000 2.317 278 A HA 0.548 4.883 4.320 0.025 0.000 0.327 278 A C -0.195 177.375 177.584 -0.024 0.000 1.178 278 A CA -0.653 51.374 52.037 -0.016 0.000 0.817 278 A CB 1.286 20.274 19.000 -0.020 0.000 1.189 278 A HN 0.025 nan 8.150 nan 0.000 0.489 279 V N 3.719 123.604 119.914 -0.048 0.000 2.585 279 V HA 0.043 4.178 4.120 0.025 0.000 0.296 279 V C 0.757 176.830 176.094 -0.036 0.000 1.035 279 V CA 0.254 62.523 62.300 -0.051 0.000 1.084 279 V CB 0.767 32.514 31.823 -0.127 0.000 0.953 279 V HN 0.944 nan 8.190 nan 0.000 0.483 280 M N 6.903 126.527 119.600 0.040 0.000 2.184 280 M HA 0.371 4.866 4.480 0.025 0.000 0.351 280 M C -1.142 175.139 176.300 -0.031 0.000 1.395 280 M CA 0.093 55.389 55.300 -0.008 0.000 1.117 280 M CB 0.102 32.683 32.600 -0.031 0.000 1.708 280 M HN 0.510 nan 8.290 nan 0.000 0.468 281 L N 7.612 128.748 121.223 -0.144 0.000 2.319 281 L HA 0.528 4.883 4.340 0.025 0.000 0.281 281 L C -0.903 175.789 176.870 -0.297 0.000 1.005 281 L CA -0.595 54.120 54.840 -0.207 0.000 0.828 281 L CB 1.472 43.422 42.059 -0.182 0.000 1.227 281 L HN 0.739 nan 8.230 nan 0.000 0.415 282 I N 1.867 122.215 120.570 -0.372 0.000 2.359 282 I HA 0.199 4.384 4.170 0.025 0.000 0.294 282 I C 0.078 176.080 176.117 -0.193 0.000 0.987 282 I CA -0.660 60.433 61.300 -0.344 0.000 1.225 282 I CB 1.748 39.496 38.000 -0.420 0.000 1.366 282 I HN 0.495 nan 8.210 nan 0.000 0.466 283 D N 4.778 125.038 120.400 -0.234 0.000 2.434 283 D HA -0.082 4.573 4.640 0.025 0.000 0.252 283 D C 1.076 177.505 176.300 0.216 0.000 1.185 283 D CA 0.280 54.208 54.000 -0.121 0.000 0.886 283 D CB 1.072 41.776 40.800 -0.160 0.000 1.148 283 D HN 0.572 nan 8.370 nan 0.000 0.483 284 E N 3.381 123.748 120.200 0.279 0.000 2.114 284 E HA -0.299 4.066 4.350 0.025 0.000 0.199 284 E C 1.505 178.257 176.600 0.254 0.000 1.008 284 E CA 2.089 58.679 56.400 0.317 0.000 0.810 284 E CB -0.143 29.706 29.700 0.248 0.000 0.739 284 E HN 0.754 nan 8.360 nan 0.000 0.456 285 E N -1.447 118.891 120.200 0.229 0.000 2.204 285 E HA -0.192 4.173 4.350 0.025 0.000 0.195 285 E C 1.720 178.449 176.600 0.214 0.000 0.990 285 E CA 0.927 57.439 56.400 0.187 0.000 0.821 285 E CB -0.361 29.443 29.700 0.173 0.000 0.750 285 E HN 0.427 nan 8.360 nan 0.000 0.477 286 F N 0.988 121.003 119.950 0.108 0.000 2.325 286 F HA -0.025 4.529 4.527 0.046 0.000 0.299 286 F C 0.433 176.298 175.800 0.108 0.000 1.090 286 F CA 1.284 59.342 58.000 0.098 0.000 1.392 286 F CB 0.490 39.529 39.000 0.065 0.000 1.053 286 F HN -0.067 nan 8.300 nan 0.000 0.521 287 D N -0.556 119.952 120.400 0.180 0.000 2.823 287 D HA 0.080 4.735 4.640 0.025 0.000 0.255 287 D C 0.928 177.297 176.300 0.114 0.000 1.257 287 D CA 0.600 54.655 54.000 0.091 0.000 0.803 287 D CB -0.096 40.849 40.800 0.243 0.000 1.384 287 D HN 0.142 nan 8.370 nan 0.000 0.541 288 T N -0.969 113.603 114.554 0.030 0.000 2.897 288 T HA -0.141 4.224 4.350 0.025 0.000 0.271 288 T C 1.334 175.925 174.700 -0.181 0.000 1.084 288 T CA 0.764 62.840 62.100 -0.040 0.000 1.123 288 T CB 0.016 68.859 68.868 -0.040 0.000 0.865 288 T HN 0.050 nan 8.240 nan 0.000 0.496 289 K N 0.457 120.777 120.400 -0.133 0.000 2.404 289 K HA 0.121 4.456 4.320 0.025 0.000 0.194 289 K C 0.003 176.520 176.600 -0.138 0.000 1.023 289 K CA -0.032 56.148 56.287 -0.178 0.000 1.094 289 K CB -0.470 31.970 32.500 -0.100 0.000 0.841 289 K HN 0.723 nan 8.250 nan 0.000 0.523 290 H N 0.832 119.751 119.070 -0.252 0.000 2.692 290 H HA -0.177 4.397 4.556 0.030 0.000 0.316 290 H C 1.272 176.571 175.328 -0.048 0.000 1.176 290 H CA 0.458 56.337 56.048 -0.280 0.000 1.142 290 H CB -0.951 28.563 29.762 -0.414 0.000 1.475 290 H HN 0.371 nan 8.280 nan 0.000 0.423 291 R N 0.213 120.764 120.500 0.084 0.000 2.236 291 R HA 0.015 4.370 4.340 0.025 0.000 0.208 291 R C 1.688 178.011 176.300 0.038 0.000 1.036 291 R CA 1.265 57.389 56.100 0.040 0.000 1.001 291 R CB 0.027 30.325 30.300 -0.004 0.000 0.896 291 R HN 0.430 nan 8.270 nan 0.000 0.464 292 I N 1.073 121.683 120.570 0.067 0.000 2.193 292 I HA -0.022 4.163 4.170 0.025 0.000 0.240 292 I C 1.042 177.116 176.117 -0.072 0.000 1.084 292 I CA 1.184 62.464 61.300 -0.033 0.000 1.365 292 I CB 0.149 38.114 38.000 -0.059 0.000 1.064 292 I HN 0.069 nan 8.210 nan 0.000 0.410 293 I N 0.337 120.900 120.570 -0.011 0.000 2.586 293 I HA 0.093 4.279 4.170 0.025 0.000 0.288 293 I C -0.699 175.458 176.117 0.067 0.000 1.147 293 I CA -0.549 60.681 61.300 -0.117 0.000 1.047 293 I CB 1.839 39.521 38.000 -0.530 0.000 1.244 293 I HN -0.063 nan 8.210 nan 0.000 0.429 294 N N 5.056 123.790 118.700 0.057 0.000 3.254 294 N HA 0.068 4.823 4.740 0.025 0.000 0.308 294 N C -1.148 174.452 175.510 0.150 0.000 1.281 294 N CA 0.397 53.517 53.050 0.118 0.000 1.212 294 N CB 0.003 38.534 38.487 0.075 0.000 1.478 294 N HN 0.462 nan 8.380 nan 0.000 0.548 295 D N -0.003 120.531 120.400 0.223 0.000 2.613 295 D HA 0.206 4.861 4.640 0.025 0.000 0.230 295 D C 0.349 176.864 176.300 0.359 0.000 1.365 295 D CA -0.468 53.704 54.000 0.287 0.000 0.976 295 D CB 1.377 42.406 40.800 0.381 0.000 1.415 295 D HN 0.200 nan 8.370 nan 0.000 0.589 296 A N 3.998 126.976 122.820 0.262 0.000 2.131 296 A HA -0.155 4.180 4.320 0.025 0.000 0.220 296 A C 1.850 179.569 177.584 0.226 0.000 1.158 296 A CA 1.008 53.191 52.037 0.243 0.000 0.665 296 A CB -0.187 18.951 19.000 0.228 0.000 0.795 296 A HN 0.618 nan 8.150 nan 0.000 0.460 297 R N -1.763 118.825 120.500 0.146 0.000 2.237 297 R HA -0.036 4.319 4.340 0.025 0.000 0.219 297 R C 0.640 176.830 176.300 -0.184 0.000 1.080 297 R CA 1.039 57.111 56.100 -0.047 0.000 0.995 297 R CB -0.284 29.915 30.300 -0.167 0.000 0.875 297 R HN 0.594 nan 8.270 nan 0.000 0.462 298 F N -1.083 118.813 119.950 -0.090 0.000 2.797 298 F HA 0.131 4.662 4.527 0.008 0.000 0.302 298 F C -0.007 175.454 175.800 -0.565 0.000 1.130 298 F CA 0.007 57.808 58.000 -0.332 0.000 1.387 298 F CB 0.243 38.965 39.000 -0.463 0.000 1.107 298 F HN -0.141 nan 8.300 nan 0.000 0.577 299 Y N -0.470 119.812 120.300 -0.030 0.000 2.429 299 Y HA 0.569 5.144 4.550 0.042 0.000 0.342 299 Y C -0.093 175.802 175.900 -0.009 0.000 1.004 299 Y CA -2.088 55.978 58.100 -0.056 0.000 1.075 299 Y CB 1.614 39.993 38.460 -0.135 0.000 1.214 299 Y HN -0.287 nan 8.280 nan 0.000 0.455 300 V N -0.591 119.403 119.914 0.133 0.000 2.709 300 V HA 0.515 4.650 4.120 0.025 0.000 0.308 300 V C -0.241 176.003 176.094 0.250 0.000 1.062 300 V CA -0.836 61.556 62.300 0.152 0.000 0.901 300 V CB 2.103 33.990 31.823 0.107 0.000 1.003 300 V HN 0.864 nan 8.190 nan 0.000 0.425 301 N N 2.576 121.429 118.700 0.255 0.000 2.368 301 N HA 0.045 4.800 4.740 0.025 0.000 0.176 301 N C 0.183 175.863 175.510 0.283 0.000 1.021 301 N CA 1.276 54.480 53.050 0.256 0.000 0.888 301 N CB 0.224 38.806 38.487 0.158 0.000 0.995 301 N HN 0.987 nan 8.380 nan 0.000 0.437 302 N N -1.074 117.768 118.700 0.238 0.000 3.243 302 N HA 0.108 4.864 4.740 0.025 0.000 0.280 302 N C 0.379 175.858 175.510 -0.051 0.000 1.545 302 N CA -0.656 52.367 53.050 -0.044 0.000 0.854 302 N CB 1.240 39.688 38.487 -0.066 0.000 1.612 302 N HN -0.286 nan 8.380 nan 0.000 0.577 303 R N -0.469 119.872 120.500 -0.264 0.000 2.083 303 R HA -0.091 4.265 4.340 0.025 0.000 0.237 303 R C 1.688 177.996 176.300 0.014 0.000 1.137 303 R CA 2.231 58.261 56.100 -0.118 0.000 0.951 303 R CB -0.855 29.366 30.300 -0.133 0.000 0.851 303 R HN 0.656 nan 8.270 nan 0.000 0.434 304 A N 0.859 123.681 122.820 0.003 0.000 1.908 304 A HA -0.256 4.080 4.320 0.025 0.000 0.218 304 A C 2.044 179.655 177.584 0.044 0.000 1.181 304 A CA 1.866 53.916 52.037 0.022 0.000 0.627 304 A CB -0.658 18.350 19.000 0.013 0.000 0.818 304 A HN 0.659 nan 8.150 nan 0.000 0.445 305 E N -0.535 119.706 120.200 0.068 0.000 2.150 305 E HA -0.142 4.223 4.350 0.025 0.000 0.193 305 E C 1.920 178.572 176.600 0.086 0.000 0.985 305 E CA 0.875 57.322 56.400 0.079 0.000 0.814 305 E CB -0.143 29.620 29.700 0.106 0.000 0.752 305 E HN 0.487 nan 8.360 nan 0.000 0.466 306 L N 1.198 122.503 121.223 0.137 0.000 2.017 306 L HA -0.154 4.201 4.340 0.025 0.000 0.208 306 L C 2.126 179.032 176.870 0.059 0.000 1.073 306 L CA 1.631 56.544 54.840 0.122 0.000 0.745 306 L CB -0.689 41.519 42.059 0.249 0.000 0.894 306 L HN 0.313 nan 8.230 nan 0.000 0.432 307 I N 0.430 121.034 120.570 0.056 0.000 2.226 307 I HA -0.311 3.874 4.170 0.025 0.000 0.245 307 I C 2.291 178.415 176.117 0.012 0.000 1.100 307 I CA 1.735 63.051 61.300 0.027 0.000 1.374 307 I CB -0.414 37.600 38.000 0.024 0.000 1.057 307 I HN 0.323 nan 8.210 nan 0.000 0.413 308 D N 0.790 121.198 120.400 0.014 0.000 2.117 308 D HA -0.228 4.427 4.640 0.025 0.000 0.198 308 D C 2.236 178.531 176.300 -0.008 0.000 0.982 308 D CA 1.225 55.226 54.000 0.001 0.000 0.828 308 D CB 0.040 40.843 40.800 0.005 0.000 0.967 308 D HN -0.063 nan 8.370 nan 0.000 0.464 309 R N -0.019 120.477 120.500 -0.007 0.000 2.081 309 R HA -0.029 4.326 4.340 0.025 0.000 0.235 309 R C 2.192 178.468 176.300 -0.039 0.000 1.131 309 R CA 1.140 57.221 56.100 -0.031 0.000 0.960 309 R CB -0.840 29.436 30.300 -0.040 0.000 0.856 309 R HN 0.152 nan 8.270 nan 0.000 0.436 310 V N 1.518 121.415 119.914 -0.028 0.000 2.407 310 V HA -0.239 3.896 4.120 0.025 0.000 0.248 310 V C 1.827 177.911 176.094 -0.016 0.000 1.055 310 V CA 1.999 64.282 62.300 -0.029 0.000 1.049 310 V CB -0.621 31.190 31.823 -0.021 0.000 0.662 310 V HN 0.386 nan 8.190 nan 0.000 0.455 311 N N 0.182 118.876 118.700 -0.009 0.000 2.166 311 N HA -0.161 4.595 4.740 0.025 0.000 0.186 311 N C 1.833 177.355 175.510 0.020 0.000 1.019 311 N CA 1.425 54.476 53.050 0.001 0.000 0.856 311 N CB -0.182 38.297 38.487 -0.012 0.000 0.993 311 N HN 0.622 nan 8.380 nan 0.000 0.426 312 E N 0.819 121.021 120.200 0.004 0.000 2.077 312 E HA -0.091 4.274 4.350 0.025 0.000 0.193 312 E C 2.111 178.732 176.600 0.035 0.000 0.989 312 E CA 0.622 57.037 56.400 0.025 0.000 0.800 312 E CB -0.140 29.554 29.700 -0.010 0.000 0.746 312 E HN 0.293 nan 8.360 nan 0.000 0.452 313 L N 1.040 122.255 121.223 -0.014 0.000 2.083 313 L HA -0.191 4.164 4.340 0.025 0.000 0.209 313 L C 2.362 179.222 176.870 -0.016 0.000 1.083 313 L CA 1.134 55.952 54.840 -0.037 0.000 0.752 313 L CB -0.337 41.682 42.059 -0.066 0.000 0.899 313 L HN 0.062 nan 8.230 nan 0.000 0.433 314 K N -1.219 119.185 120.400 0.006 0.000 2.217 314 K HA -0.162 4.173 4.320 0.025 0.000 0.202 314 K C 1.980 178.603 176.600 0.038 0.000 1.051 314 K CA 0.827 57.121 56.287 0.011 0.000 0.952 314 K CB -0.241 32.268 32.500 0.015 0.000 0.736 314 K HN 0.473 nan 8.250 nan 0.000 0.453 315 H N 0.296 119.347 119.070 -0.033 0.000 2.403 315 H HA 0.046 4.616 4.556 0.023 0.000 0.298 315 H C 0.075 175.386 175.328 -0.029 0.000 1.059 315 H CA 0.772 56.803 56.048 -0.027 0.000 1.363 315 H CB 0.552 30.299 29.762 -0.025 0.000 1.410 315 H HN -0.064 nan 8.280 nan 0.000 0.528 316 S N 0.574 116.228 115.700 -0.077 0.000 2.601 316 S HA 0.093 4.578 4.470 0.025 0.000 0.312 316 S C 0.214 174.763 174.600 -0.085 0.000 1.107 316 S CA -0.692 57.433 58.200 -0.125 0.000 1.129 316 S CB 1.116 64.294 63.200 -0.037 0.000 0.982 316 S HN 0.406 nan 8.310 nan 0.000 0.469 317 D N 3.628 123.971 120.400 -0.096 0.000 2.178 317 D HA -0.099 4.556 4.640 0.025 0.000 0.202 317 D C 1.676 177.940 176.300 -0.059 0.000 0.974 317 D CA 1.206 55.164 54.000 -0.069 0.000 0.841 317 D CB 0.198 40.959 40.800 -0.064 0.000 0.953 317 D HN 0.434 nan 8.370 nan 0.000 0.478 318 V N 0.416 120.294 119.914 -0.061 0.000 2.343 318 V HA -0.196 3.939 4.120 0.025 0.000 0.247 318 V C 2.401 178.467 176.094 -0.046 0.000 1.051 318 V CA 1.415 63.688 62.300 -0.046 0.000 1.036 318 V CB -0.517 31.281 31.823 -0.042 0.000 0.654 318 V HN 0.307 nan 8.190 nan 0.000 0.451 319 L N 0.372 121.564 121.223 -0.052 0.000 2.027 319 L HA -0.136 4.220 4.340 0.025 0.000 0.206 319 L C 2.562 179.379 176.870 -0.088 0.000 1.074 319 L CA 2.122 56.924 54.840 -0.063 0.000 0.745 319 L CB -0.786 41.238 42.059 -0.058 0.000 0.898 319 L HN 0.190 nan 8.230 nan 0.000 0.433 320 R N -0.308 120.142 120.500 -0.083 0.000 2.083 320 R HA -0.205 4.150 4.340 0.025 0.000 0.237 320 R C 2.324 178.575 176.300 -0.082 0.000 1.137 320 R CA 2.029 58.074 56.100 -0.093 0.000 0.951 320 R CB -0.166 30.090 30.300 -0.073 0.000 0.851 320 R HN 0.393 nan 8.270 nan 0.000 0.434 321 K N 0.036 120.401 120.400 -0.059 0.000 2.097 321 K HA -0.175 4.160 4.320 0.025 0.000 0.205 321 K C 2.087 178.664 176.600 -0.039 0.000 1.050 321 K CA 1.438 57.700 56.287 -0.043 0.000 0.938 321 K CB -0.105 32.379 32.500 -0.027 0.000 0.718 321 K HN 0.341 nan 8.250 nan 0.000 0.442 322 E N 1.107 121.284 120.200 -0.038 0.000 2.051 322 E HA -0.192 4.173 4.350 0.025 0.000 0.192 322 E C 1.996 178.592 176.600 -0.007 0.000 0.991 322 E CA 1.161 57.550 56.400 -0.018 0.000 0.799 322 E CB 0.034 29.723 29.700 -0.020 0.000 0.748 322 E HN 0.244 nan 8.360 nan 0.000 0.449 323 M N 0.410 119.977 119.600 -0.055 0.000 2.213 323 M HA -0.146 4.350 4.480 0.025 0.000 0.263 323 M C 2.363 178.697 176.300 0.057 0.000 1.062 323 M CA 1.057 56.338 55.300 -0.032 0.000 1.105 323 M CB -0.104 32.272 32.600 -0.373 0.000 1.385 323 M HN 0.204 nan 8.290 nan 0.000 0.417 324 L N -1.128 120.044 121.223 -0.084 0.000 2.056 324 L HA -0.181 4.174 4.340 0.025 0.000 0.207 324 L C 2.742 179.401 176.870 -0.351 0.000 1.078 324 L CA 1.105 55.787 54.840 -0.263 0.000 0.749 324 L CB -0.632 41.291 42.059 -0.226 0.000 0.901 324 L HN 0.311 nan 8.230 nan 0.000 0.433 325 S N 0.232 115.868 115.700 -0.108 0.000 2.368 325 S HA -0.151 4.334 4.470 0.025 0.000 0.225 325 S C 1.961 176.576 174.600 0.024 0.000 1.030 325 S CA 1.112 59.308 58.200 -0.006 0.000 0.999 325 S CB -0.178 63.039 63.200 0.029 0.000 0.844 325 S HN 0.285 nan 8.310 nan 0.000 0.459 326 I N 1.976 122.577 120.570 0.051 0.000 2.202 326 I HA -0.240 3.945 4.170 0.025 0.000 0.242 326 I C 2.818 178.933 176.117 -0.003 0.000 1.091 326 I CA 1.679 63.023 61.300 0.074 0.000 1.368 326 I CB -0.534 37.585 38.000 0.198 0.000 1.058 326 I HN 0.563 nan 8.210 nan 0.000 0.410 327 Q N 0.104 119.883 119.800 -0.034 0.000 2.167 327 Q HA -0.230 4.126 4.340 0.025 0.000 0.202 327 Q C 2.001 178.022 176.000 0.036 0.000 0.970 327 Q CA 1.383 57.114 55.803 -0.121 0.000 0.855 327 Q CB -0.427 28.245 28.738 -0.111 0.000 0.911 327 Q HN 0.517 nan 8.270 nan 0.000 0.438 328 H N 1.441 120.534 119.070 0.038 0.000 2.357 328 H HA -0.057 4.507 4.556 0.012 0.000 0.301 328 H C 1.524 176.875 175.328 0.038 0.000 1.082 328 H CA 1.442 57.521 56.048 0.051 0.000 1.342 328 H CB -0.178 29.614 29.762 0.051 0.000 1.389 328 H HN 0.411 nan 8.280 nan 0.000 0.511 329 D N 0.455 120.945 120.400 0.151 0.000 2.097 329 D HA -0.113 4.543 4.640 0.025 0.000 0.195 329 D C 2.324 178.654 176.300 0.051 0.000 0.989 329 D CA 0.490 54.540 54.000 0.083 0.000 0.827 329 D CB -0.078 40.757 40.800 0.059 0.000 0.966 329 D HN 0.200 nan 8.370 nan 0.000 0.456 330 I N 0.999 121.587 120.570 0.030 0.000 2.286 330 I HA -0.192 3.993 4.170 0.025 0.000 0.248 330 I C 2.568 178.719 176.117 0.056 0.000 1.115 330 I CA 0.603 61.910 61.300 0.012 0.000 1.392 330 I CB -0.999 36.966 38.000 -0.059 0.000 1.065 330 I HN 0.075 nan 8.210 nan 0.000 0.418 331 L N 0.857 122.135 121.223 0.091 0.000 2.027 331 L HA -0.216 4.140 4.340 0.025 0.000 0.206 331 L C 2.087 178.934 176.870 -0.038 0.000 1.074 331 L CA 1.711 56.622 54.840 0.119 0.000 0.745 331 L CB -0.401 41.756 42.059 0.163 0.000 0.898 331 L HN 0.249 nan 8.230 nan 0.000 0.433 332 N N -0.483 118.209 118.700 -0.013 0.000 2.364 332 N HA -0.245 4.511 4.740 0.025 0.000 0.183 332 N C 1.716 177.195 175.510 -0.052 0.000 1.022 332 N CA 0.957 53.976 53.050 -0.052 0.000 0.883 332 N CB -0.040 38.450 38.487 0.004 0.000 0.965 332 N HN 0.331 nan 8.380 nan 0.000 0.438 333 K N 0.618 121.006 120.400 -0.020 0.000 2.057 333 K HA -0.098 4.237 4.320 0.025 0.000 0.207 333 K C 1.483 178.067 176.600 -0.027 0.000 1.049 333 K CA 1.348 57.630 56.287 -0.009 0.000 0.931 333 K CB 0.023 32.532 32.500 0.014 0.000 0.714 333 K HN 0.040 nan 8.250 nan 0.000 0.440 334 T N 0.717 115.237 114.554 -0.056 0.000 2.904 334 T HA 0.004 4.369 4.350 0.025 0.000 0.267 334 T C 1.729 176.336 174.700 -0.155 0.000 1.059 334 T CA 0.795 62.834 62.100 -0.103 0.000 1.137 334 T CB -0.061 68.704 68.868 -0.170 0.000 0.879 334 T HN 0.299 nan 8.240 nan 0.000 0.467 335 R N 1.088 121.439 120.500 -0.248 0.000 2.152 335 R HA 0.070 4.425 4.340 0.025 0.000 0.232 335 R C 2.624 178.882 176.300 -0.071 0.000 1.117 335 R CA 1.077 57.041 56.100 -0.226 0.000 0.981 335 R CB -0.331 29.774 30.300 -0.324 0.000 0.870 335 R HN 0.314 nan 8.270 nan 0.000 0.451 336 A N 1.217 124.003 122.820 -0.058 0.000 2.121 336 A HA -0.119 4.216 4.320 0.025 0.000 0.218 336 A C 1.294 178.870 177.584 -0.014 0.000 1.154 336 A CA 1.074 53.094 52.037 -0.027 0.000 0.679 336 A CB -0.030 18.960 19.000 -0.016 0.000 0.795 336 A HN 0.183 nan 8.150 nan 0.000 0.458 337 K N -0.389 120.006 120.400 -0.008 0.000 2.493 337 K HA 0.125 4.460 4.320 0.025 0.000 0.207 337 K C 1.313 177.894 176.600 -0.032 0.000 1.033 337 K CA -0.074 56.216 56.287 0.005 0.000 1.161 337 K CB 0.318 32.837 32.500 0.032 0.000 0.873 337 K HN 0.459 nan 8.250 nan 0.000 0.491 338 K N 1.690 122.033 120.400 -0.095 0.000 2.044 338 K HA -0.223 4.112 4.320 0.025 0.000 0.210 338 K C 1.993 178.544 176.600 -0.082 0.000 1.049 338 K CA 1.662 57.792 56.287 -0.263 0.000 0.927 338 K CB -0.088 32.323 32.500 -0.148 0.000 0.713 338 K HN 0.211 nan 8.250 nan 0.000 0.443 339 A N 1.149 123.957 122.820 -0.020 0.000 1.883 339 A HA -0.225 4.110 4.320 0.025 0.000 0.217 339 A C 1.895 179.504 177.584 0.042 0.000 1.186 339 A CA 2.109 54.154 52.037 0.014 0.000 0.624 339 A CB -0.612 18.393 19.000 0.009 0.000 0.822 339 A HN 0.472 nan 8.150 nan 0.000 0.444 340 E N -1.445 118.786 120.200 0.052 0.000 2.077 340 E HA -0.198 4.167 4.350 0.025 0.000 0.193 340 E C 1.575 178.256 176.600 0.135 0.000 0.989 340 E CA 1.319 57.764 56.400 0.076 0.000 0.800 340 E CB -0.384 29.361 29.700 0.076 0.000 0.746 340 E HN 0.832 nan 8.360 nan 0.000 0.452 341 W N 1.716 122.975 121.300 -0.068 0.000 2.335 341 W HA -0.222 4.457 4.660 0.031 0.000 0.311 341 W C 1.974 178.570 176.519 0.129 0.000 1.213 341 W CA 1.894 59.231 57.345 -0.013 0.000 1.274 341 W CB -0.195 29.076 29.460 -0.314 0.000 1.148 341 W HN 0.068 nan 8.180 nan 0.000 0.498 342 Q N -0.363 119.539 119.800 0.170 0.000 2.084 342 Q HA -0.229 4.126 4.340 0.025 0.000 0.202 342 Q C 1.774 177.748 176.000 -0.043 0.000 0.978 342 Q CA 1.809 57.624 55.803 0.020 0.000 0.844 342 Q CB -0.486 28.298 28.738 0.077 0.000 0.898 342 Q HN 0.251 nan 8.270 nan 0.000 0.426 343 D N 0.264 120.657 120.400 -0.011 0.000 2.144 343 D HA -0.099 4.556 4.640 0.025 0.000 0.200 343 D C 1.728 177.977 176.300 -0.086 0.000 0.978 343 D CA 1.208 55.183 54.000 -0.041 0.000 0.833 343 D CB -0.088 40.705 40.800 -0.013 0.000 0.961 343 D HN 0.255 nan 8.370 nan 0.000 0.470 344 A N 0.265 123.057 122.820 -0.048 0.000 1.969 344 A HA -0.138 4.197 4.320 0.025 0.000 0.218 344 A C 2.019 179.373 177.584 -0.383 0.000 1.169 344 A CA 0.704 52.705 52.037 -0.060 0.000 0.635 344 A CB -0.786 18.319 19.000 0.174 0.000 0.810 344 A HN 0.227 nan 8.150 nan 0.000 0.445 345 F N 0.843 120.319 119.950 -0.789 0.000 2.113 345 F HA -0.088 4.455 4.527 0.027 0.000 0.297 345 F C 2.107 177.488 175.800 -0.699 0.000 1.103 345 F CA 1.982 59.209 58.000 -1.288 0.000 1.248 345 F CB -0.202 38.052 39.000 -1.244 0.000 0.999 345 F HN 0.107 nan 8.300 nan 0.000 0.475 346 K N 0.159 120.297 120.400 -0.437 0.000 2.063 346 K HA -0.224 4.112 4.320 0.025 0.000 0.208 346 K C 2.245 178.596 176.600 -0.415 0.000 1.048 346 K CA 1.476 57.532 56.287 -0.384 0.000 0.928 346 K CB -0.342 32.053 32.500 -0.175 0.000 0.713 346 K HN 0.091 nan 8.250 nan 0.000 0.442 347 K N 1.414 121.615 120.400 -0.332 0.000 2.097 347 K HA -0.098 4.238 4.320 0.025 0.000 0.206 347 K C 1.982 178.395 176.600 -0.312 0.000 1.049 347 K CA 1.514 57.651 56.287 -0.251 0.000 0.933 347 K CB -0.160 32.243 32.500 -0.162 0.000 0.717 347 K HN 0.129 nan 8.250 nan 0.000 0.442 348 A N 1.806 124.341 122.820 -0.476 0.000 1.933 348 A HA -0.111 4.225 4.320 0.025 0.000 0.218 348 A C 1.923 179.217 177.584 -0.484 0.000 1.175 348 A CA 1.511 53.265 52.037 -0.471 0.000 0.628 348 A CB -0.557 18.024 19.000 -0.698 0.000 0.814 348 A HN 0.513 nan 8.150 nan 0.000 0.444 349 I N -4.774 115.331 120.570 -0.776 0.000 3.862 349 I HA 0.224 4.409 4.170 0.025 0.000 0.328 349 I C -0.888 174.840 176.117 -0.647 0.000 1.474 349 I CA -0.199 60.479 61.300 -1.038 0.000 1.215 349 I CB -0.288 36.957 38.000 -1.258 0.000 1.183 349 I HN 0.018 nan 8.210 nan 0.000 0.413 350 D N 1.675 121.892 120.400 -0.306 0.000 2.708 350 D HA -0.155 4.500 4.640 0.025 0.000 0.236 350 D C -0.106 176.102 176.300 -0.154 0.000 1.146 350 D CA 0.843 54.757 54.000 -0.143 0.000 0.662 350 D CB -1.067 39.738 40.800 0.008 0.000 1.059 350 D HN 0.504 nan 8.370 nan 0.000 0.428 351 L N 0.000 121.101 121.223 -0.204 0.000 2.949 351 L HA 0.000 4.355 4.340 0.025 0.000 0.249 351 L CA 0.000 54.749 54.840 -0.151 0.000 0.813 351 L CB 0.000 41.953 42.059 -0.176 0.000 0.961 351 L HN 0.000 nan 8.230 nan 0.000 0.502