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 3hpf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKITDLELHA VGIPRHTGFV NKHVIVKIHT DEGLTGIGEM SDFSHLPLYS DATA SEQUENCE VDLHDLKQGL LSILLGQNPF DLMKINKELT DNFPETMYYF EKGSFIRNGI DATA SEQUENCE DNALHDLCAK YLDISVSDFL GGRVKEKIKV CYPIFRHRFS EEVESNLDVV DATA SEQUENCE RQKLEQGFDV FRLYVGKNLD ADEEFLSRVK EEFGSRVRIK SYDFSHLLNW DATA SEQUENCE KDAHRAIKRL TKYDLGLEMI ESPAPRNDFD GLYQLRLKTD YPISEHVWSF DATA SEQUENCE KQQQEMIKKD AIDIFNISPV FIGGLTSAKK AAYAAEVASK DVVLGTTQEL DATA SEQUENCE SVGTAAMAHL GCSLTNINHT SDPTGPELYV GDVVKNRVTY KDGYLYAPDR DATA SEQUENCE SVKGLGIELD ESLLAKYQVP DLSWDNVTVH QLQDRTA 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 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 55.249 55.300 -0.085 0.000 0.988 1 M CB 0.000 32.456 32.600 -0.240 0.000 1.302 2 K N 4.391 124.780 120.400 -0.018 0.000 2.422 2 K HA 0.709 5.028 4.320 -0.000 0.000 0.251 2 K C -0.846 175.757 176.600 0.005 0.000 0.933 2 K CA -0.894 55.392 56.287 -0.002 0.000 0.798 2 K CB 2.607 35.114 32.500 0.011 0.000 1.238 2 K HN 0.632 nan 8.250 nan 0.000 0.428 3 I N 2.182 122.756 120.570 0.007 0.000 2.556 3 I HA -0.048 4.122 4.170 -0.000 0.000 0.284 3 I C 1.258 177.395 176.117 0.034 0.000 1.114 3 I CA 0.430 61.740 61.300 0.017 0.000 1.418 3 I CB 0.817 38.823 38.000 0.009 0.000 1.394 3 I HN 0.883 nan 8.210 nan 0.000 0.552 4 T N -0.536 114.052 114.554 0.056 0.000 2.954 4 T HA 0.231 4.580 4.350 -0.000 0.000 0.252 4 T C 0.017 174.763 174.700 0.077 0.000 0.983 4 T CA -0.202 61.935 62.100 0.060 0.000 0.941 4 T CB 0.410 69.312 68.868 0.058 0.000 1.141 4 T HN 0.589 nan 8.240 nan 0.000 0.500 5 D N -0.501 119.966 120.400 0.112 0.000 2.671 5 D HA 0.622 5.262 4.640 -0.000 0.000 0.273 5 D C -2.282 174.080 176.300 0.104 0.000 1.264 5 D CA -0.651 53.429 54.000 0.134 0.000 0.788 5 D CB 2.073 42.990 40.800 0.195 0.000 1.324 5 D HN 0.205 nan 8.370 nan 0.000 0.424 6 L N 0.682 121.951 121.223 0.077 0.000 2.455 6 L HA 0.629 4.969 4.340 -0.000 0.000 0.264 6 L C -1.532 175.335 176.870 -0.007 0.000 0.968 6 L CA -0.168 54.666 54.840 -0.009 0.000 0.827 6 L CB 2.048 44.100 42.059 -0.011 0.000 1.317 6 L HN 0.441 nan 8.230 nan 0.000 0.407 7 E N 5.175 125.333 120.200 -0.070 0.000 2.248 7 E HA 0.610 4.960 4.350 -0.000 0.000 0.267 7 E C -1.508 174.977 176.600 -0.192 0.000 0.877 7 E CA -0.723 55.604 56.400 -0.122 0.000 0.759 7 E CB 2.600 32.264 29.700 -0.060 0.000 1.182 7 E HN 0.510 nan 8.360 nan 0.000 0.418 8 L N 3.336 124.390 121.223 -0.282 0.000 2.343 8 L HA 0.385 4.724 4.340 -0.000 0.000 0.278 8 L C -0.725 175.953 176.870 -0.320 0.000 0.996 8 L CA -0.733 53.982 54.840 -0.208 0.000 0.831 8 L CB 1.123 43.103 42.059 -0.133 0.000 1.232 8 L HN 0.447 nan 8.230 nan 0.000 0.413 9 H N 3.059 122.127 119.070 -0.004 0.000 2.595 9 H HA 0.440 4.996 4.556 -0.000 0.000 0.313 9 H C -0.144 175.181 175.328 -0.005 0.000 1.023 9 H CA -0.484 55.563 56.048 -0.001 0.000 1.218 9 H CB 1.887 31.658 29.762 0.015 0.000 1.403 9 H HN 0.682 nan 8.280 nan 0.000 0.477 10 A N 3.757 126.613 122.820 0.061 0.000 2.366 10 A HA 0.481 4.801 4.320 -0.000 0.000 0.272 10 A C 0.406 178.022 177.584 0.054 0.000 1.135 10 A CA -0.453 51.593 52.037 0.016 0.000 0.804 10 A CB 0.169 19.128 19.000 -0.067 0.000 1.064 10 A HN 0.500 nan 8.150 nan 0.000 0.499 11 V N 0.020 119.970 119.914 0.060 0.000 2.876 11 V HA 0.950 5.069 4.120 -0.000 0.000 0.312 11 V C 0.058 176.183 176.094 0.051 0.000 1.085 11 V CA -0.165 62.181 62.300 0.077 0.000 0.945 11 V CB 1.680 33.553 31.823 0.084 0.000 1.017 11 V HN 1.372 nan 8.190 nan 0.000 0.428 12 G N 3.163 111.999 108.800 0.060 0.000 2.574 12 G HA2 0.746 4.706 3.960 -0.000 0.000 0.306 12 G HA3 0.746 4.706 3.960 -0.000 0.000 0.306 12 G C -1.084 173.818 174.900 0.003 0.000 1.334 12 G CA -0.604 44.507 45.100 0.018 0.000 0.954 12 G HN 0.813 nan 8.290 nan 0.000 0.500 13 I N 4.408 124.937 120.570 -0.069 0.000 2.468 13 I HA 0.330 4.500 4.170 -0.000 0.000 0.285 13 I C -2.263 173.858 176.117 0.007 0.000 1.039 13 I CA -2.295 58.881 61.300 -0.206 0.000 1.074 13 I CB 3.427 41.124 38.000 -0.505 0.000 1.228 13 I HN 0.296 nan 8.210 nan 0.000 0.436 14 P HA 0.308 nan 4.420 nan 0.000 0.276 14 P C -0.903 176.477 177.300 0.133 0.000 1.244 14 P CA -0.499 62.666 63.100 0.109 0.000 0.801 14 P CB 1.060 32.801 31.700 0.068 0.000 1.006 15 R N 0.317 120.895 120.500 0.129 0.000 2.549 15 R HA 0.254 4.593 4.340 -0.000 0.000 0.267 15 R C 1.639 177.926 176.300 -0.022 0.000 1.045 15 R CA -0.493 55.591 56.100 -0.027 0.000 1.115 15 R CB 0.041 30.320 30.300 -0.034 0.000 1.121 15 R HN 0.580 nan 8.270 nan 0.000 0.543 16 H N -0.283 118.824 119.070 0.062 0.000 2.422 16 H HA -0.129 4.426 4.556 -0.001 0.000 0.298 16 H C 1.716 177.100 175.328 0.093 0.000 1.098 16 H CA 2.156 58.247 56.048 0.071 0.000 1.315 16 H CB 0.139 29.931 29.762 0.050 0.000 1.382 16 H HN 0.671 nan 8.280 nan 0.000 0.523 17 T N -3.556 111.134 114.554 0.226 0.000 3.148 17 T HA 0.265 4.615 4.350 -0.000 0.000 0.253 17 T C 1.818 176.643 174.700 0.208 0.000 1.134 17 T CA 0.557 62.807 62.100 0.251 0.000 1.051 17 T CB 0.367 69.476 68.868 0.403 0.000 0.959 17 T HN 0.584 nan 8.240 nan 0.000 0.525 18 G N 0.786 109.687 108.800 0.168 0.000 2.436 18 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.204 18 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.204 18 G C -0.139 174.829 174.900 0.113 0.000 1.026 18 G CA -0.359 44.812 45.100 0.119 0.000 0.658 18 G HN 0.517 nan 8.290 nan 0.000 0.499 19 F N 2.540 122.507 119.950 0.029 0.000 2.572 19 F HA 0.479 5.005 4.527 -0.001 0.000 0.370 19 F C 0.570 176.383 175.800 0.021 0.000 1.103 19 F CA 0.141 58.144 58.000 0.006 0.000 1.286 19 F CB 1.074 40.066 39.000 -0.013 0.000 1.105 19 F HN 0.094 nan 8.300 nan 0.000 0.583 20 V N 6.970 126.778 119.914 -0.177 0.000 2.357 20 V HA 0.293 4.412 4.120 -0.000 0.000 0.284 20 V C -0.266 175.835 176.094 0.013 0.000 1.018 20 V CA -1.021 61.266 62.300 -0.022 0.000 0.841 20 V CB 1.124 32.886 31.823 -0.102 0.000 0.991 20 V HN 0.673 nan 8.190 nan 0.000 0.437 21 N N 4.096 122.898 118.700 0.171 0.000 2.443 21 N HA 0.470 5.210 4.740 -0.000 0.000 0.295 21 N C -0.704 174.680 175.510 -0.210 0.000 1.076 21 N CA -0.667 52.395 53.050 0.021 0.000 0.919 21 N CB 2.430 40.965 38.487 0.079 0.000 1.176 21 N HN 0.538 nan 8.380 nan 0.000 0.487 22 K N 1.543 121.740 120.400 -0.338 0.000 2.182 22 K HA 0.409 4.729 4.320 -0.000 0.000 0.262 22 K C -0.598 175.787 176.600 -0.359 0.000 0.957 22 K CA -0.569 55.556 56.287 -0.270 0.000 0.842 22 K CB 1.487 33.846 32.500 -0.236 0.000 1.099 22 K HN 0.518 nan 8.250 nan 0.000 0.438 23 H N 0.006 119.075 119.070 -0.002 0.000 2.907 23 H HA 0.456 5.012 4.556 -0.000 0.000 0.361 23 H C -0.960 174.427 175.328 0.098 0.000 1.194 23 H CA -0.991 55.096 56.048 0.065 0.000 1.152 23 H CB 2.092 31.803 29.762 -0.085 0.000 1.867 23 H HN 0.142 nan 8.280 nan 0.000 0.561 24 V N 2.928 123.021 119.914 0.299 0.000 2.525 24 V HA 0.160 4.280 4.120 -0.000 0.000 0.299 24 V C -0.192 175.989 176.094 0.145 0.000 1.034 24 V CA -0.699 61.715 62.300 0.189 0.000 0.863 24 V CB 1.788 33.733 31.823 0.203 0.000 0.999 24 V HN 0.454 nan 8.190 nan 0.000 0.423 25 I N 5.465 126.109 120.570 0.124 0.000 2.342 25 I HA 0.370 4.540 4.170 -0.000 0.000 0.291 25 I C 0.165 176.350 176.117 0.114 0.000 1.010 25 I CA -0.188 61.175 61.300 0.105 0.000 1.308 25 I CB 1.565 39.627 38.000 0.102 0.000 1.400 25 I HN 0.239 nan 8.210 nan 0.000 0.488 26 V N 7.579 127.533 119.914 0.067 0.000 2.532 26 V HA 0.426 4.545 4.120 -0.000 0.000 0.295 26 V C 0.149 176.247 176.094 0.007 0.000 1.041 26 V CA -0.829 61.488 62.300 0.028 0.000 0.926 26 V CB 1.850 33.677 31.823 0.007 0.000 0.992 26 V HN 0.624 nan 8.190 nan 0.000 0.457 27 K N 4.918 125.288 120.400 -0.051 0.000 2.507 27 K HA 0.627 4.947 4.320 -0.000 0.000 0.252 27 K C -1.406 174.994 176.600 -0.333 0.000 0.943 27 K CA -0.457 55.728 56.287 -0.169 0.000 0.808 27 K CB 2.317 34.732 32.500 -0.142 0.000 1.142 27 K HN 0.518 nan 8.250 nan 0.000 0.426 28 I N 4.118 124.503 120.570 -0.308 0.000 2.355 28 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 28 I C -0.142 175.812 176.117 -0.272 0.000 0.999 28 I CA -0.841 60.309 61.300 -0.251 0.000 1.163 28 I CB 0.888 38.821 38.000 -0.111 0.000 1.316 28 I HN 0.463 nan 8.210 nan 0.000 0.454 29 H N 3.823 122.901 119.070 0.014 0.000 2.483 29 H HA 0.550 5.106 4.556 -0.001 0.000 0.338 29 H C 0.023 175.355 175.328 0.007 0.000 1.152 29 H CA -0.419 55.638 56.048 0.015 0.000 1.264 29 H CB 2.014 31.789 29.762 0.022 0.000 1.510 29 H HN 0.566 nan 8.280 nan 0.000 0.530 30 T N -2.180 112.462 114.554 0.148 0.000 2.916 30 T HA 0.092 4.442 4.350 -0.000 0.000 0.292 30 T C 0.898 175.637 174.700 0.066 0.000 1.064 30 T CA -0.840 61.304 62.100 0.073 0.000 1.011 30 T CB 1.644 70.533 68.868 0.035 0.000 1.152 30 T HN 0.514 nan 8.240 nan 0.000 0.510 31 D N 0.267 120.694 120.400 0.045 0.000 2.218 31 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 31 D C 1.050 177.377 176.300 0.045 0.000 0.976 31 D CA 1.083 55.107 54.000 0.039 0.000 0.853 31 D CB -0.216 40.603 40.800 0.031 0.000 0.939 31 D HN 0.829 nan 8.370 nan 0.000 0.481 32 E N -0.399 119.837 120.200 0.060 0.000 2.489 32 E HA 0.247 4.597 4.350 -0.000 0.000 0.193 32 E C 1.139 177.787 176.600 0.078 0.000 1.057 32 E CA 0.330 56.778 56.400 0.080 0.000 0.866 32 E CB 0.204 29.981 29.700 0.128 0.000 0.916 32 E HN 0.511 nan 8.360 nan 0.000 0.500 33 G N 1.478 110.320 108.800 0.069 0.000 2.195 33 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.246 33 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.246 33 G C 0.219 175.173 174.900 0.091 0.000 0.984 33 G CA -0.212 44.927 45.100 0.064 0.000 0.633 33 G HN 0.235 nan 8.290 nan 0.000 0.525 34 L N 1.860 123.148 121.223 0.107 0.000 2.331 34 L HA 0.515 4.855 4.340 -0.000 0.000 0.278 34 L C 0.216 177.153 176.870 0.111 0.000 1.106 34 L CA 0.122 55.029 54.840 0.111 0.000 0.824 34 L CB 1.252 43.395 42.059 0.138 0.000 1.142 34 L HN 0.138 nan 8.230 nan 0.000 0.443 35 T N 2.454 117.074 114.554 0.109 0.000 2.807 35 T HA 0.498 4.848 4.350 -0.000 0.000 0.279 35 T C 0.130 174.842 174.700 0.019 0.000 0.993 35 T CA -0.536 61.618 62.100 0.090 0.000 0.970 35 T CB 1.692 70.671 68.868 0.185 0.000 0.950 35 T HN 0.706 nan 8.240 nan 0.000 0.441 36 G N 2.290 111.070 108.800 -0.033 0.000 2.371 36 G HA2 0.684 4.644 3.960 -0.000 0.000 0.326 36 G HA3 0.684 4.644 3.960 -0.000 0.000 0.326 36 G C -0.322 174.556 174.900 -0.035 0.000 1.127 36 G CA -0.855 44.226 45.100 -0.032 0.000 0.885 36 G HN 0.902 nan 8.290 nan 0.000 0.477 37 I N 0.382 120.948 120.570 -0.008 0.000 2.493 37 I HA 0.967 5.136 4.170 -0.000 0.000 0.298 37 I C 0.282 176.404 176.117 0.009 0.000 0.998 37 I CA -0.924 60.376 61.300 0.000 0.000 1.137 37 I CB 2.376 40.385 38.000 0.014 0.000 1.310 37 I HN 0.624 nan 8.210 nan 0.000 0.445 38 G N 3.651 112.457 108.800 0.010 0.000 2.788 38 G HA2 0.581 4.540 3.960 -0.000 0.000 0.293 38 G HA3 0.581 4.540 3.960 -0.000 0.000 0.293 38 G C -2.029 172.879 174.900 0.013 0.000 1.392 38 G CA -0.590 44.518 45.100 0.013 0.000 0.810 38 G HN 0.847 nan 8.290 nan 0.000 0.508 39 E N -0.295 119.909 120.200 0.006 0.000 2.291 39 E HA 0.397 4.746 4.350 -0.000 0.000 0.276 39 E C -0.989 175.614 176.600 0.005 0.000 0.896 39 E CA -0.570 55.834 56.400 0.007 0.000 0.774 39 E CB 1.572 31.254 29.700 -0.031 0.000 1.227 39 E HN 0.381 nan 8.360 nan 0.000 0.413 40 M N 3.126 122.760 119.600 0.057 0.000 2.206 40 M HA 0.257 4.736 4.480 -0.000 0.000 0.353 40 M C -0.491 175.777 176.300 -0.053 0.000 1.242 40 M CA -0.355 54.959 55.300 0.023 0.000 1.179 40 M CB 1.109 33.855 32.600 0.242 0.000 1.374 40 M HN 0.284 nan 8.290 nan 0.000 0.427 41 S N 1.901 117.492 115.700 -0.180 0.000 2.548 41 S HA 0.061 4.531 4.470 -0.000 0.000 0.277 41 S C 0.104 174.450 174.600 -0.425 0.000 1.315 41 S CA -0.405 57.716 58.200 -0.130 0.000 1.050 41 S CB 0.478 63.586 63.200 -0.153 0.000 0.918 41 S HN 0.767 nan 8.310 nan 0.000 0.497 42 D N 0.776 121.019 120.400 -0.262 0.000 3.301 42 D HA -0.202 4.438 4.640 -0.000 0.000 0.220 42 D C -0.250 175.779 176.300 -0.452 0.000 1.173 42 D CA 0.389 54.100 54.000 -0.483 0.000 0.974 42 D CB -0.967 39.684 40.800 -0.249 0.000 0.853 42 D HN 0.551 nan 8.370 nan 0.000 0.396 43 F N 0.500 120.288 119.950 -0.270 0.000 2.710 43 F HA 0.030 4.557 4.527 -0.001 0.000 0.298 43 F C 2.061 177.807 175.800 -0.089 0.000 1.137 43 F CA 0.439 58.436 58.000 -0.005 0.000 1.444 43 F CB 0.272 39.245 39.000 -0.045 0.000 1.111 43 F HN 0.105 nan 8.300 nan 0.000 0.580 44 S N 0.525 116.146 115.700 -0.132 0.000 3.870 44 S HA 0.033 4.503 4.470 -0.000 0.000 0.198 44 S C -0.226 174.358 174.600 -0.026 0.000 1.336 44 S CA 0.192 58.264 58.200 -0.215 0.000 1.049 44 S CB -1.034 62.103 63.200 -0.106 0.000 1.412 44 S HN 0.210 nan 8.310 nan 0.000 0.448 45 H N 0.388 119.607 119.070 0.248 0.000 2.865 45 H HA 0.319 4.874 4.556 -0.001 0.000 0.372 45 H C -0.053 175.399 175.328 0.207 0.000 1.173 45 H CA -0.929 55.098 56.048 -0.036 0.000 1.147 45 H CB 1.048 30.393 29.762 -0.695 0.000 1.805 45 H HN 0.099 nan 8.280 nan 0.000 0.553 46 L N 3.134 124.460 121.223 0.172 0.000 2.482 46 L HA 0.070 4.409 4.340 -0.000 0.000 0.273 46 L C -1.708 175.303 176.870 0.235 0.000 1.228 46 L CA -0.921 53.981 54.840 0.103 0.000 0.827 46 L CB -0.481 41.621 42.059 0.072 0.000 1.099 46 L HN 0.395 nan 8.230 nan 0.000 0.494 47 P HA -0.016 nan 4.420 nan 0.000 0.272 47 P C 0.012 177.118 177.300 -0.324 0.000 1.230 47 P CA -0.572 62.370 63.100 -0.263 0.000 0.788 47 P CB 0.819 32.243 31.700 -0.459 0.000 0.949 48 L N 3.200 124.201 121.223 -0.371 0.000 2.672 48 L HA 0.124 4.464 4.340 -0.000 0.000 0.238 48 L C -0.460 176.327 176.870 -0.139 0.000 1.392 48 L CA -0.038 54.451 54.840 -0.584 0.000 1.238 48 L CB -1.893 39.785 42.059 -0.636 0.000 1.548 48 L HN 0.271 nan 8.230 nan 0.000 0.423 49 Y N -1.710 118.753 120.300 0.271 0.000 2.638 49 Y HA 0.875 5.424 4.550 -0.001 0.000 0.339 49 Y C -0.446 175.725 175.900 0.452 0.000 1.084 49 Y CA -1.635 56.649 58.100 0.307 0.000 1.068 49 Y CB 0.644 39.191 38.460 0.146 0.000 1.294 49 Y HN 0.056 nan 8.280 nan 0.000 0.480 50 S N 0.086 116.121 115.700 0.558 0.000 2.568 50 S HA 0.775 5.245 4.470 -0.000 0.000 0.293 50 S C -1.390 173.327 174.600 0.195 0.000 1.089 50 S CA -0.850 57.519 58.200 0.281 0.000 0.945 50 S CB 1.591 64.824 63.200 0.055 0.000 1.077 50 S HN 0.712 nan 8.310 nan 0.000 0.485 51 V N 2.360 122.316 119.914 0.070 0.000 2.546 51 V HA 0.279 4.399 4.120 -0.000 0.000 0.284 51 V C 0.222 176.276 176.094 -0.068 0.000 1.050 51 V CA -0.484 61.830 62.300 0.022 0.000 0.981 51 V CB 1.197 33.026 31.823 0.010 0.000 0.990 51 V HN 1.003 nan 8.190 nan 0.000 0.474 52 D N 4.011 124.395 120.400 -0.027 0.000 2.338 52 D HA 0.116 4.755 4.640 -0.000 0.000 0.255 52 D C 0.932 177.176 176.300 -0.094 0.000 1.237 52 D CA 0.125 54.098 54.000 -0.045 0.000 0.883 52 D CB 1.113 41.923 40.800 0.016 0.000 1.087 52 D HN 0.463 nan 8.370 nan 0.000 0.485 53 L N 3.892 124.981 121.223 -0.223 0.000 2.291 53 L HA -0.130 4.210 4.340 -0.000 0.000 0.214 53 L C 2.023 178.749 176.870 -0.240 0.000 1.120 53 L CA 0.500 55.181 54.840 -0.266 0.000 0.799 53 L CB -0.278 41.569 42.059 -0.354 0.000 0.925 53 L HN 0.515 nan 8.230 nan 0.000 0.446 54 H N -0.806 118.248 119.070 -0.026 0.000 2.363 54 H HA -0.157 4.398 4.556 -0.001 0.000 0.301 54 H C 1.742 177.070 175.328 0.000 0.000 1.074 54 H CA 1.784 57.823 56.048 -0.015 0.000 1.354 54 H CB -0.093 29.661 29.762 -0.014 0.000 1.397 54 H HN 0.386 nan 8.280 nan 0.000 0.516 55 D N 0.602 121.068 120.400 0.109 0.000 2.097 55 D HA -0.124 4.515 4.640 -0.000 0.000 0.197 55 D C 2.283 178.628 176.300 0.074 0.000 0.984 55 D CA 0.427 54.475 54.000 0.079 0.000 0.826 55 D CB -0.088 40.750 40.800 0.063 0.000 0.973 55 D HN 0.081 nan 8.370 nan 0.000 0.460 56 L N 1.033 122.291 121.223 0.058 0.000 2.042 56 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 56 L C 2.194 179.105 176.870 0.069 0.000 1.076 56 L CA 1.894 56.784 54.840 0.084 0.000 0.749 56 L CB -0.706 41.375 42.059 0.037 0.000 0.893 56 L HN 0.020 nan 8.230 nan 0.000 0.432 57 K N -1.435 118.983 120.400 0.029 0.000 2.063 57 K HA -0.220 4.099 4.320 -0.000 0.000 0.208 57 K C 2.081 178.712 176.600 0.052 0.000 1.048 57 K CA 1.476 57.779 56.287 0.027 0.000 0.928 57 K CB -0.085 32.422 32.500 0.012 0.000 0.713 57 K HN 0.395 nan 8.250 nan 0.000 0.442 58 Q N -0.220 119.617 119.800 0.062 0.000 2.084 58 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 58 Q C 2.212 178.255 176.000 0.071 0.000 0.978 58 Q CA 1.791 57.630 55.803 0.060 0.000 0.844 58 Q CB -0.511 28.261 28.738 0.056 0.000 0.898 58 Q HN 0.552 nan 8.270 nan 0.000 0.426 59 G N 0.709 109.566 108.800 0.095 0.000 2.402 59 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.216 59 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.216 59 G C 1.591 176.583 174.900 0.153 0.000 1.162 59 G CA 0.417 45.590 45.100 0.122 0.000 0.777 59 G HN 0.239 nan 8.290 nan 0.000 0.539 60 L N -0.221 121.093 121.223 0.153 0.000 2.056 60 L HA 0.061 4.401 4.340 -0.000 0.000 0.207 60 L C 2.855 179.775 176.870 0.084 0.000 1.078 60 L CA 0.431 55.347 54.840 0.127 0.000 0.749 60 L CB -0.359 41.739 42.059 0.064 0.000 0.901 60 L HN 0.164 nan 8.230 nan 0.000 0.433 61 L N -0.883 120.379 121.223 0.064 0.000 2.083 61 L HA -0.240 4.099 4.340 -0.000 0.000 0.209 61 L C 2.850 179.752 176.870 0.053 0.000 1.083 61 L CA 1.239 56.109 54.840 0.051 0.000 0.752 61 L CB -0.252 41.834 42.059 0.045 0.000 0.899 61 L HN 0.269 nan 8.230 nan 0.000 0.433 62 S N -0.005 115.730 115.700 0.059 0.000 2.383 62 S HA -0.191 4.278 4.470 -0.000 0.000 0.229 62 S C 1.826 176.459 174.600 0.054 0.000 1.030 62 S CA 1.358 59.589 58.200 0.051 0.000 1.002 62 S CB -0.184 63.046 63.200 0.050 0.000 0.829 62 S HN 0.355 nan 8.310 nan 0.000 0.467 63 I N 0.473 121.086 120.570 0.071 0.000 2.277 63 I HA -0.062 4.107 4.170 -0.000 0.000 0.243 63 I C 2.018 178.170 176.117 0.059 0.000 1.094 63 I CA 0.879 62.223 61.300 0.074 0.000 1.393 63 I CB -0.216 37.851 38.000 0.110 0.000 1.078 63 I HN 0.263 nan 8.210 nan 0.000 0.417 64 L N 0.085 121.340 121.223 0.054 0.000 2.209 64 L HA 0.011 4.350 4.340 -0.000 0.000 0.207 64 L C 0.906 177.795 176.870 0.032 0.000 1.094 64 L CA -0.140 54.724 54.840 0.039 0.000 0.790 64 L CB -0.160 41.917 42.059 0.030 0.000 0.932 64 L HN 0.171 nan 8.230 nan 0.000 0.447 65 L N 1.545 122.789 121.223 0.035 0.000 2.667 65 L HA 0.089 4.428 4.340 -0.000 0.000 0.278 65 L C 1.186 178.073 176.870 0.029 0.000 1.217 65 L CA 1.375 56.234 54.840 0.032 0.000 0.935 65 L CB 0.092 42.172 42.059 0.034 0.000 1.193 65 L HN 0.374 nan 8.230 nan 0.000 0.493 66 G N 2.342 111.158 108.800 0.026 0.000 2.205 66 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.261 66 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.261 66 G C 0.438 175.351 174.900 0.022 0.000 0.980 66 G CA 0.352 45.465 45.100 0.023 0.000 0.632 66 G HN 0.672 nan 8.290 nan 0.000 0.533 67 Q N 0.068 119.881 119.800 0.022 0.000 2.312 67 Q HA 0.265 4.605 4.340 -0.000 0.000 0.236 67 Q C 0.208 176.219 176.000 0.018 0.000 0.965 67 Q CA -0.325 55.492 55.803 0.023 0.000 0.894 67 Q CB 0.823 29.577 28.738 0.026 0.000 1.225 67 Q HN 0.475 nan 8.270 nan 0.000 0.478 68 N N 2.158 120.876 118.700 0.030 0.000 2.408 68 N HA 0.095 4.835 4.740 -0.000 0.000 0.257 68 N C -1.654 173.879 175.510 0.039 0.000 1.064 68 N CA -1.642 51.436 53.050 0.045 0.000 0.952 68 N CB 0.910 39.442 38.487 0.076 0.000 1.093 68 N HN 0.279 nan 8.380 nan 0.000 0.490 69 P HA -0.157 nan 4.420 nan 0.000 0.223 69 P C 0.526 177.713 177.300 -0.189 0.000 1.144 69 P CA 1.102 64.121 63.100 -0.135 0.000 0.783 69 P CB -0.008 31.545 31.700 -0.245 0.000 0.771 70 F N 0.450 120.385 119.950 -0.025 0.000 2.661 70 F HA 0.009 4.535 4.527 -0.001 0.000 0.298 70 F C 1.107 176.934 175.800 0.045 0.000 1.137 70 F CA 0.696 58.718 58.000 0.037 0.000 1.454 70 F CB -0.596 38.423 39.000 0.032 0.000 1.103 70 F HN -0.178 nan 8.300 nan 0.000 0.577 71 D N 1.098 121.590 120.400 0.153 0.000 2.801 71 D HA 0.105 4.745 4.640 -0.000 0.000 0.232 71 D C 1.777 178.119 176.300 0.070 0.000 1.128 71 D CA 0.247 54.310 54.000 0.106 0.000 1.003 71 D CB -0.134 40.714 40.800 0.081 0.000 1.110 71 D HN 0.264 nan 8.370 nan 0.000 0.477 72 L N -0.065 121.195 121.223 0.063 0.000 2.042 72 L HA -0.196 4.143 4.340 -0.000 0.000 0.210 72 L C 2.322 179.228 176.870 0.060 0.000 1.076 72 L CA 0.824 55.688 54.840 0.040 0.000 0.749 72 L CB -0.298 41.763 42.059 0.004 0.000 0.893 72 L HN 0.241 nan 8.230 nan 0.000 0.432 73 M N -0.198 119.439 119.600 0.062 0.000 2.099 73 M HA -0.206 4.274 4.480 -0.000 0.000 0.262 73 M C 2.289 178.631 176.300 0.070 0.000 1.067 73 M CA 1.654 56.995 55.300 0.068 0.000 1.124 73 M CB -1.002 31.634 32.600 0.060 0.000 1.353 73 M HN 0.195 nan 8.290 nan 0.000 0.410 74 K N 0.734 121.172 120.400 0.063 0.000 2.026 74 K HA -0.128 4.191 4.320 -0.000 0.000 0.208 74 K C 1.908 178.546 176.600 0.064 0.000 1.048 74 K CA 1.376 57.699 56.287 0.060 0.000 0.929 74 K CB -0.144 32.389 32.500 0.055 0.000 0.713 74 K HN 0.236 nan 8.250 nan 0.000 0.439 75 I N 1.445 122.052 120.570 0.062 0.000 2.226 75 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 75 I C 2.151 178.315 176.117 0.078 0.000 1.100 75 I CA 1.029 62.368 61.300 0.064 0.000 1.374 75 I CB -0.399 37.631 38.000 0.051 0.000 1.057 75 I HN 0.299 nan 8.210 nan 0.000 0.413 76 N N 0.884 119.634 118.700 0.082 0.000 2.244 76 N HA -0.197 4.543 4.740 -0.000 0.000 0.183 76 N C 1.839 177.410 175.510 0.101 0.000 1.016 76 N CA 1.023 54.130 53.050 0.095 0.000 0.866 76 N CB -0.024 38.526 38.487 0.105 0.000 0.980 76 N HN 0.227 nan 8.380 nan 0.000 0.430 77 K N 1.890 122.346 120.400 0.094 0.000 2.057 77 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 77 K C 1.630 178.282 176.600 0.087 0.000 1.050 77 K CA 1.289 57.631 56.287 0.091 0.000 0.935 77 K CB -0.084 32.462 32.500 0.078 0.000 0.715 77 K HN 0.174 nan 8.250 nan 0.000 0.439 78 E N 0.013 120.263 120.200 0.084 0.000 2.150 78 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 78 E C 1.978 178.652 176.600 0.123 0.000 0.985 78 E CA 0.990 57.441 56.400 0.085 0.000 0.814 78 E CB -0.064 29.681 29.700 0.076 0.000 0.752 78 E HN 0.249 nan 8.360 nan 0.000 0.466 79 L N 0.447 121.758 121.223 0.147 0.000 2.027 79 L HA -0.152 4.187 4.340 -0.000 0.000 0.206 79 L C 2.505 179.529 176.870 0.258 0.000 1.074 79 L CA 1.225 56.203 54.840 0.230 0.000 0.745 79 L CB -0.430 41.722 42.059 0.155 0.000 0.898 79 L HN 0.138 nan 8.230 nan 0.000 0.433 80 T N -1.129 113.520 114.554 0.159 0.000 2.867 80 T HA -0.159 4.190 4.350 -0.000 0.000 0.268 80 T C 1.383 176.141 174.700 0.097 0.000 1.057 80 T CA 1.214 63.390 62.100 0.127 0.000 1.136 80 T CB -0.223 68.697 68.868 0.086 0.000 0.874 80 T HN 0.288 nan 8.240 nan 0.000 0.466 81 D N 1.332 121.779 120.400 0.078 0.000 2.144 81 D HA -0.039 4.600 4.640 -0.000 0.000 0.199 81 D C 1.843 178.130 176.300 -0.021 0.000 0.984 81 D CA 1.073 55.093 54.000 0.034 0.000 0.834 81 D CB -0.336 40.483 40.800 0.032 0.000 0.955 81 D HN 0.394 nan 8.370 nan 0.000 0.465 82 N N -1.173 117.501 118.700 -0.044 0.000 2.405 82 N HA 0.047 4.787 4.740 -0.000 0.000 0.175 82 N C -0.230 174.905 175.510 -0.625 0.000 1.051 82 N CA 0.261 53.128 53.050 -0.305 0.000 0.899 82 N CB 0.343 38.629 38.487 -0.336 0.000 1.000 82 N HN 0.035 nan 8.380 nan 0.000 0.451 83 F N 1.220 121.189 119.950 0.031 0.000 2.622 83 F HA 0.375 4.902 4.527 -0.000 0.000 0.338 83 F C -2.296 173.518 175.800 0.023 0.000 1.334 83 F CA -2.363 55.656 58.000 0.032 0.000 1.179 83 F CB 0.945 39.968 39.000 0.038 0.000 1.471 83 F HN -0.189 nan 8.300 nan 0.000 0.576 84 P HA 0.026 nan 4.420 nan 0.000 0.270 84 P C -0.273 177.076 177.300 0.082 0.000 1.223 84 P CA -0.055 63.090 63.100 0.076 0.000 0.785 84 P CB 1.052 32.778 31.700 0.043 0.000 0.923 85 E N 0.068 120.301 120.200 0.055 0.000 2.360 85 E HA 0.120 4.469 4.350 -0.000 0.000 0.269 85 E C 0.791 177.448 176.600 0.095 0.000 1.022 85 E CA 0.207 56.642 56.400 0.060 0.000 0.887 85 E CB 0.237 29.944 29.700 0.013 0.000 0.990 85 E HN 0.490 nan 8.360 nan 0.000 0.426 86 T N 0.221 114.848 114.554 0.121 0.000 3.040 86 T HA 0.165 4.515 4.350 -0.000 0.000 0.266 86 T C 0.815 175.605 174.700 0.151 0.000 1.005 86 T CA -0.394 61.779 62.100 0.122 0.000 0.906 86 T CB 0.095 69.031 68.868 0.114 0.000 1.082 86 T HN 0.500 nan 8.240 nan 0.000 0.531 87 M N 0.228 119.962 119.600 0.223 0.000 2.872 87 M HA -0.149 4.331 4.480 -0.000 0.000 0.200 87 M C -0.898 175.432 176.300 0.050 0.000 0.582 87 M CA 0.466 55.960 55.300 0.323 0.000 0.706 87 M CB -2.044 30.715 32.600 0.265 0.000 2.560 87 M HN 0.673 nan 8.290 nan 0.000 0.476 88 Y N -0.235 119.901 120.300 -0.272 0.000 2.350 88 Y HA 0.369 4.918 4.550 -0.000 0.000 0.338 88 Y C 0.522 176.008 175.900 -0.690 0.000 0.961 88 Y CA -1.217 56.535 58.100 -0.579 0.000 1.100 88 Y CB 0.603 38.896 38.460 -0.279 0.000 1.179 88 Y HN 0.212 nan 8.280 nan 0.000 0.454 89 Y N 5.220 124.316 120.300 -2.007 0.000 2.030 89 Y HA -0.287 4.263 4.550 -0.001 0.000 0.272 89 Y C 0.425 175.561 175.900 -1.273 0.000 1.185 89 Y CA 2.059 59.116 58.100 -1.738 0.000 1.120 89 Y CB -0.526 36.646 38.460 -2.146 0.000 0.955 89 Y HN 0.656 nan 8.280 nan 0.000 0.495 90 F N 1.197 120.394 119.950 -1.255 0.000 2.986 90 F HA 0.203 4.729 4.527 -0.001 0.000 0.297 90 F C 0.383 175.971 175.800 -0.354 0.000 1.210 90 F CA -0.605 57.074 58.000 -0.534 0.000 1.346 90 F CB -0.223 38.550 39.000 -0.378 0.000 1.007 90 F HN -0.094 nan 8.300 nan 0.000 0.512 91 E N 1.757 121.856 120.200 -0.167 0.000 2.406 91 E HA -0.015 4.335 4.350 -0.000 0.000 0.258 91 E C 0.870 177.110 176.600 -0.600 0.000 1.043 91 E CA 0.259 56.618 56.400 -0.068 0.000 0.929 91 E CB 0.649 30.371 29.700 0.036 0.000 0.969 91 E HN 0.352 nan 8.360 nan 0.000 0.462 92 K N 3.058 123.192 120.400 -0.445 0.000 2.280 92 K HA -0.087 4.232 4.320 -0.000 0.000 0.202 92 K C 1.693 178.131 176.600 -0.270 0.000 1.047 92 K CA 1.015 56.964 56.287 -0.564 0.000 0.942 92 K CB 0.041 32.621 32.500 0.133 0.000 0.739 92 K HN 0.681 nan 8.250 nan 0.000 0.457 93 G N 0.686 109.446 108.800 -0.067 0.000 2.448 93 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 93 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 93 G C 1.447 176.319 174.900 -0.047 0.000 1.127 93 G CA 0.619 45.756 45.100 0.062 0.000 0.766 93 G HN 0.174 nan 8.290 nan 0.000 0.552 94 S N 0.727 116.359 115.700 -0.113 0.000 2.387 94 S HA -0.007 4.463 4.470 -0.000 0.000 0.226 94 S C 1.953 176.608 174.600 0.092 0.000 1.026 94 S CA 0.757 58.957 58.200 -0.000 0.000 0.972 94 S CB -0.294 62.952 63.200 0.076 0.000 0.814 94 S HN 0.312 nan 8.310 nan 0.000 0.477 95 F N 1.658 121.540 119.950 -0.114 0.000 2.186 95 F HA 0.085 4.611 4.527 -0.000 0.000 0.299 95 F C 2.024 177.698 175.800 -0.210 0.000 1.090 95 F CA -0.343 57.490 58.000 -0.278 0.000 1.307 95 F CB -1.342 37.259 39.000 -0.664 0.000 1.019 95 F HN 0.167 nan 8.300 nan 0.000 0.489 96 I N 0.014 120.598 120.570 0.024 0.000 2.142 96 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 96 I C 2.600 178.643 176.117 -0.123 0.000 1.078 96 I CA 1.284 62.556 61.300 -0.046 0.000 1.343 96 I CB -0.456 37.393 38.000 -0.252 0.000 1.046 96 I HN 0.008 nan 8.210 nan 0.000 0.405 97 R N 0.516 120.929 120.500 -0.146 0.000 2.105 97 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 97 R C 2.102 178.391 176.300 -0.019 0.000 1.135 97 R CA 1.923 57.973 56.100 -0.082 0.000 0.967 97 R CB -0.638 29.647 30.300 -0.025 0.000 0.861 97 R HN 0.403 nan 8.270 nan 0.000 0.442 98 N N 0.201 118.901 118.700 -0.001 0.000 2.069 98 N HA -0.136 4.604 4.740 -0.000 0.000 0.191 98 N C 1.875 177.382 175.510 -0.004 0.000 1.031 98 N CA 1.792 54.843 53.050 0.001 0.000 0.852 98 N CB -0.412 38.072 38.487 -0.005 0.000 1.018 98 N HN 0.202 nan 8.380 nan 0.000 0.423 99 G N 0.441 109.240 108.800 -0.003 0.000 2.422 99 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.218 99 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.218 99 G C 1.378 176.283 174.900 0.007 0.000 1.146 99 G CA 0.745 45.849 45.100 0.007 0.000 0.769 99 G HN 0.275 nan 8.290 nan 0.000 0.547 100 I N 1.379 121.947 120.570 -0.003 0.000 2.233 100 I HA -0.074 4.096 4.170 -0.000 0.000 0.243 100 I C 2.274 178.410 176.117 0.032 0.000 1.093 100 I CA 1.461 62.761 61.300 0.001 0.000 1.380 100 I CB -1.023 36.969 38.000 -0.014 0.000 1.067 100 I HN 0.199 nan 8.210 nan 0.000 0.413 101 D N 1.216 121.646 120.400 0.050 0.000 2.144 101 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 101 D C 1.908 178.312 176.300 0.174 0.000 0.984 101 D CA 1.494 55.564 54.000 0.116 0.000 0.834 101 D CB -0.105 40.762 40.800 0.111 0.000 0.955 101 D HN 0.550 nan 8.370 nan 0.000 0.465 102 N N -0.380 118.365 118.700 0.076 0.000 2.331 102 N HA -0.098 4.642 4.740 -0.000 0.000 0.180 102 N C 1.864 177.429 175.510 0.091 0.000 1.019 102 N CA 0.729 53.815 53.050 0.060 0.000 0.881 102 N CB -0.114 38.371 38.487 -0.004 0.000 0.972 102 N HN 0.149 nan 8.380 nan 0.000 0.435 103 A N 1.765 124.619 122.820 0.056 0.000 1.929 103 A HA 0.043 4.362 4.320 -0.000 0.000 0.216 103 A C 2.286 179.881 177.584 0.017 0.000 1.176 103 A CA 0.566 52.618 52.037 0.025 0.000 0.628 103 A CB -0.598 18.399 19.000 -0.004 0.000 0.816 103 A HN 0.251 nan 8.150 nan 0.000 0.444 104 L N -1.575 119.668 121.223 0.034 0.000 2.093 104 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 104 L C 2.534 179.368 176.870 -0.059 0.000 1.085 104 L CA 1.401 56.222 54.840 -0.031 0.000 0.755 104 L CB -0.594 41.453 42.059 -0.019 0.000 0.904 104 L HN 0.449 nan 8.230 nan 0.000 0.435 105 H N -0.956 118.111 119.070 -0.005 0.000 2.357 105 H HA -0.192 4.363 4.556 -0.001 0.000 0.301 105 H C 1.935 177.227 175.328 -0.060 0.000 1.082 105 H CA 1.828 57.904 56.048 0.047 0.000 1.342 105 H CB -0.063 29.763 29.762 0.107 0.000 1.389 105 H HN 0.273 nan 8.280 nan 0.000 0.511 106 D N 0.051 120.496 120.400 0.075 0.000 2.104 106 D HA -0.152 4.488 4.640 -0.000 0.000 0.194 106 D C 2.263 178.526 176.300 -0.062 0.000 0.994 106 D CA 0.777 54.780 54.000 0.005 0.000 0.830 106 D CB -0.220 40.593 40.800 0.020 0.000 0.959 106 D HN 0.288 nan 8.370 nan 0.000 0.452 107 L N -0.226 120.943 121.223 -0.089 0.000 1.994 107 L HA -0.216 4.123 4.340 -0.000 0.000 0.208 107 L C 2.374 179.114 176.870 -0.217 0.000 1.071 107 L CA 1.394 56.160 54.840 -0.123 0.000 0.745 107 L CB -0.330 41.644 42.059 -0.141 0.000 0.892 107 L HN 0.307 nan 8.230 nan 0.000 0.431 108 C N -0.463 118.571 119.300 -0.444 0.000 2.413 108 C HA -0.166 4.294 4.460 -0.000 0.000 0.276 108 C C 3.052 177.751 174.990 -0.485 0.000 1.236 108 C CA 0.733 59.275 59.018 -0.793 0.000 1.735 108 C CB -1.232 25.737 27.740 -1.285 0.000 2.031 108 C HN 0.707 nan 8.230 nan 0.000 0.474 109 A N 0.449 122.985 122.820 -0.474 0.000 1.902 109 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 109 A C 2.152 179.667 177.584 -0.116 0.000 1.181 109 A CA 1.746 53.597 52.037 -0.310 0.000 0.623 109 A CB -0.475 18.405 19.000 -0.200 0.000 0.818 109 A HN 0.697 nan 8.150 nan 0.000 0.443 110 K N -1.860 118.501 120.400 -0.066 0.000 2.057 110 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 110 K C 1.950 178.578 176.600 0.048 0.000 1.049 110 K CA 1.633 57.919 56.287 -0.003 0.000 0.931 110 K CB -0.365 32.143 32.500 0.014 0.000 0.714 110 K HN 0.585 nan 8.250 nan 0.000 0.440 111 Y N 1.400 121.678 120.300 -0.036 0.000 2.207 111 Y HA -0.154 4.397 4.550 0.000 0.000 0.287 111 Y C 1.472 177.400 175.900 0.046 0.000 1.156 111 Y CA 1.388 59.511 58.100 0.038 0.000 1.182 111 Y CB 0.035 38.578 38.460 0.138 0.000 0.979 111 Y HN -0.047 nan 8.280 nan 0.000 0.521 112 L N -0.107 121.153 121.223 0.062 0.000 2.592 112 L HA 0.055 4.395 4.340 -0.000 0.000 0.227 112 L C 0.367 177.202 176.870 -0.059 0.000 1.127 112 L CA 0.750 55.574 54.840 -0.028 0.000 0.884 112 L CB -0.309 41.779 42.059 0.050 0.000 1.065 112 L HN 0.103 nan 8.230 nan 0.000 0.457 113 D N 1.681 122.048 120.400 -0.055 0.000 2.718 113 D HA -0.197 4.443 4.640 -0.000 0.000 0.242 113 D C -0.409 175.876 176.300 -0.024 0.000 1.123 113 D CA 0.740 54.715 54.000 -0.042 0.000 0.690 113 D CB -0.936 39.833 40.800 -0.053 0.000 1.059 113 D HN 0.527 nan 8.370 nan 0.000 0.429 114 I N -3.753 116.802 120.570 -0.026 0.000 3.095 114 I HA 0.585 4.755 4.170 -0.000 0.000 0.310 114 I C 0.062 176.165 176.117 -0.024 0.000 1.196 114 I CA -1.113 60.181 61.300 -0.010 0.000 0.985 114 I CB 1.929 39.936 38.000 0.011 0.000 1.250 114 I HN -0.021 nan 8.210 nan 0.000 0.446 115 S N 1.402 117.096 115.700 -0.010 0.000 2.592 115 S HA 0.276 4.746 4.470 -0.000 0.000 0.271 115 S C 0.964 175.500 174.600 -0.108 0.000 1.326 115 S CA -0.460 57.708 58.200 -0.054 0.000 1.024 115 S CB 1.433 64.631 63.200 -0.003 0.000 0.921 115 S HN 0.517 nan 8.310 nan 0.000 0.527 116 V N 4.165 123.913 119.914 -0.276 0.000 2.568 116 V HA -0.101 4.019 4.120 -0.000 0.000 0.253 116 V C 2.668 178.696 176.094 -0.110 0.000 1.072 116 V CA 2.146 64.341 62.300 -0.175 0.000 1.084 116 V CB -1.007 30.657 31.823 -0.265 0.000 0.676 116 V HN 0.976 nan 8.190 nan 0.000 0.469 117 S N 0.027 115.567 115.700 -0.267 0.000 2.370 117 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 117 S C 1.677 176.339 174.600 0.104 0.000 1.033 117 S CA 1.896 60.115 58.200 0.032 0.000 1.011 117 S CB -0.376 62.934 63.200 0.183 0.000 0.852 117 S HN 0.657 nan 8.310 nan 0.000 0.457 118 D N -0.413 120.050 120.400 0.104 0.000 2.363 118 D HA 0.044 4.683 4.640 -0.000 0.000 0.220 118 D C 1.134 177.576 176.300 0.236 0.000 0.994 118 D CA 0.365 54.449 54.000 0.140 0.000 0.890 118 D CB -0.159 40.708 40.800 0.111 0.000 0.906 118 D HN 0.541 nan 8.370 nan 0.000 0.530 119 F N 0.076 120.056 119.950 0.051 0.000 2.746 119 F HA 0.150 4.677 4.527 -0.000 0.000 0.297 119 F C 1.530 177.400 175.800 0.116 0.000 1.113 119 F CA 0.124 58.172 58.000 0.081 0.000 1.367 119 F CB 0.505 39.548 39.000 0.072 0.000 1.111 119 F HN -0.167 nan 8.300 nan 0.000 0.590 120 L N -0.552 120.768 121.223 0.161 0.000 2.728 120 L HA 0.385 4.725 4.340 -0.000 0.000 0.238 120 L C 1.209 178.143 176.870 0.106 0.000 1.143 120 L CA 0.646 55.547 54.840 0.102 0.000 0.937 120 L CB 0.296 42.428 42.059 0.120 0.000 1.225 120 L HN 0.272 nan 8.230 nan 0.000 0.507 121 G N -0.772 108.086 108.800 0.096 0.000 2.175 121 G HA2 0.003 3.963 3.960 -0.000 0.000 0.182 121 G HA3 0.003 3.963 3.960 -0.000 0.000 0.182 121 G C 0.597 175.546 174.900 0.081 0.000 1.003 121 G CA -0.239 44.913 45.100 0.086 0.000 0.666 121 G HN 0.729 nan 8.290 nan 0.000 0.506 122 G N -0.462 108.393 108.800 0.092 0.000 2.632 122 G HA2 0.105 4.065 3.960 -0.000 0.000 0.224 122 G HA3 0.105 4.065 3.960 -0.000 0.000 0.224 122 G C -0.349 174.601 174.900 0.084 0.000 1.341 122 G CA 0.103 45.253 45.100 0.083 0.000 0.880 122 G HN 0.937 nan 8.290 nan 0.000 0.566 123 R N -0.786 119.755 120.500 0.068 0.000 2.589 123 R HA 0.618 4.957 4.340 -0.000 0.000 0.293 123 R C 0.646 176.971 176.300 0.042 0.000 0.963 123 R CA -0.364 55.771 56.100 0.059 0.000 0.905 123 R CB 1.596 31.929 30.300 0.055 0.000 1.144 123 R HN 0.496 nan 8.270 nan 0.000 0.459 124 V N 1.478 121.413 119.914 0.036 0.000 3.572 124 V HA 0.072 4.192 4.120 -0.000 0.000 0.260 124 V C 0.270 176.371 176.094 0.011 0.000 1.324 124 V CA 0.856 63.170 62.300 0.024 0.000 1.068 124 V CB 0.112 31.953 31.823 0.030 0.000 0.837 124 V HN 0.731 nan 8.190 nan 0.000 0.450 125 K N -1.046 119.359 120.400 0.008 0.000 2.578 125 K HA 0.479 4.799 4.320 -0.000 0.000 0.287 125 K C -0.577 176.010 176.600 -0.021 0.000 1.010 125 K CA -0.703 55.574 56.287 -0.016 0.000 0.889 125 K CB 1.606 34.092 32.500 -0.023 0.000 1.514 125 K HN -0.271 nan 8.250 nan 0.000 0.424 126 E N 0.619 120.787 120.200 -0.054 0.000 2.460 126 E HA 0.076 4.426 4.350 -0.000 0.000 0.200 126 E C -0.457 176.064 176.600 -0.131 0.000 1.011 126 E CA 0.543 56.916 56.400 -0.045 0.000 0.912 126 E CB 0.613 30.310 29.700 -0.004 0.000 0.953 126 E HN 0.596 nan 8.360 nan 0.000 0.494 127 K N 0.469 120.732 120.400 -0.230 0.000 2.555 127 K HA 0.584 4.903 4.320 -0.000 0.000 0.279 127 K C -0.744 175.772 176.600 -0.140 0.000 0.986 127 K CA -0.916 55.153 56.287 -0.363 0.000 0.880 127 K CB 1.741 33.678 32.500 -0.938 0.000 1.474 127 K HN -0.034 nan 8.250 nan 0.000 0.433 128 I N -1.597 118.951 120.570 -0.036 0.000 2.582 128 I HA 0.516 4.685 4.170 -0.000 0.000 0.292 128 I C -0.997 175.195 176.117 0.126 0.000 1.066 128 I CA -1.068 60.277 61.300 0.074 0.000 1.053 128 I CB 2.153 40.170 38.000 0.028 0.000 1.241 128 I HN 0.547 nan 8.210 nan 0.000 0.421 129 K N 5.087 125.527 120.400 0.067 0.000 2.412 129 K HA 0.485 4.805 4.320 -0.000 0.000 0.281 129 K C -0.507 176.035 176.600 -0.096 0.000 1.027 129 K CA -0.124 56.011 56.287 -0.255 0.000 0.989 129 K CB 0.820 33.125 32.500 -0.324 0.000 0.935 129 K HN 0.636 nan 8.250 nan 0.000 0.475 130 V N 1.109 120.979 119.914 -0.072 0.000 3.164 130 V HA 0.752 4.872 4.120 -0.000 0.000 0.313 130 V C -0.595 175.507 176.094 0.012 0.000 1.188 130 V CA -0.919 61.403 62.300 0.036 0.000 1.058 130 V CB 1.251 33.183 31.823 0.181 0.000 1.110 130 V HN 1.001 nan 8.190 nan 0.000 0.453 131 C N -0.210 119.086 119.300 -0.007 0.000 2.802 131 C HA 0.803 5.263 4.460 -0.000 0.000 0.307 131 C C -0.729 174.147 174.990 -0.191 0.000 1.222 131 C CA -0.856 58.110 59.018 -0.087 0.000 1.580 131 C CB 0.835 28.527 27.740 -0.081 0.000 2.119 131 C HN 1.098 nan 8.230 nan 0.000 0.479 132 Y N 3.632 123.630 120.300 -0.503 0.000 2.313 132 Y HA 0.597 5.147 4.550 -0.001 0.000 0.332 132 Y C -2.117 173.651 175.900 -0.220 0.000 1.071 132 Y CA -1.960 55.794 58.100 -0.578 0.000 1.169 132 Y CB 1.480 39.377 38.460 -0.938 0.000 1.192 132 Y HN 0.632 nan 8.280 nan 0.000 0.487 133 P HA 0.225 nan 4.420 nan 0.000 0.281 133 P C -0.910 176.261 177.300 -0.214 0.000 1.252 133 P CA 0.224 63.113 63.100 -0.352 0.000 0.778 133 P CB 1.375 32.891 31.700 -0.308 0.000 0.895 134 I N 4.234 124.778 120.570 -0.043 0.000 2.354 134 I HA 0.287 4.456 4.170 -0.000 0.000 0.292 134 I C 0.984 177.111 176.117 0.017 0.000 0.989 134 I CA -1.094 60.166 61.300 -0.066 0.000 1.188 134 I CB 0.697 38.645 38.000 -0.085 0.000 1.342 134 I HN 0.243 nan 8.210 nan 0.000 0.457 135 F N 4.655 124.570 119.950 -0.058 0.000 2.629 135 F HA -0.006 4.521 4.527 -0.000 0.000 0.369 135 F C 1.345 177.040 175.800 -0.175 0.000 1.125 135 F CA -0.256 57.687 58.000 -0.094 0.000 1.330 135 F CB 0.349 39.245 39.000 -0.174 0.000 1.071 135 F HN 0.504 nan 8.300 nan 0.000 0.595 136 R N 2.620 123.204 120.500 0.140 0.000 2.537 136 R HA 0.057 4.397 4.340 -0.000 0.000 0.280 136 R C -1.110 175.129 176.300 -0.102 0.000 1.058 136 R CA -0.475 55.647 56.100 0.036 0.000 1.057 136 R CB 0.292 30.597 30.300 0.008 0.000 0.973 136 R HN 0.519 nan 8.270 nan 0.000 0.438 137 H N 3.539 122.538 119.070 -0.119 0.000 2.668 137 H HA 0.187 4.742 4.556 -0.001 0.000 0.303 137 H C 0.497 175.717 175.328 -0.181 0.000 1.074 137 H CA -0.185 55.790 56.048 -0.122 0.000 1.406 137 H CB 1.298 30.987 29.762 -0.122 0.000 1.442 137 H HN 0.534 nan 8.280 nan 0.000 0.482 138 R N 2.460 122.864 120.500 -0.160 0.000 2.254 138 R HA 0.171 4.511 4.340 -0.000 0.000 0.193 138 R C -0.553 175.235 176.300 -0.854 0.000 0.929 138 R CA 0.428 56.209 56.100 -0.531 0.000 1.038 138 R CB 0.665 30.558 30.300 -0.679 0.000 1.009 138 R HN 0.354 nan 8.270 nan 0.000 0.512 139 F N -1.781 118.168 119.950 -0.002 0.000 2.601 139 F HA 0.253 4.780 4.527 -0.001 0.000 0.309 139 F C 1.079 176.916 175.800 0.060 0.000 1.089 139 F CA -0.871 57.136 58.000 0.011 0.000 0.940 139 F CB 1.951 40.945 39.000 -0.010 0.000 1.273 139 F HN -0.318 nan 8.300 nan 0.000 0.450 140 S N -0.006 115.828 115.700 0.222 0.000 2.442 140 S HA -0.139 4.331 4.470 -0.000 0.000 0.236 140 S C 1.415 176.115 174.600 0.167 0.000 1.007 140 S CA 1.185 59.477 58.200 0.154 0.000 0.965 140 S CB -0.277 62.979 63.200 0.093 0.000 0.773 140 S HN 0.659 nan 8.310 nan 0.000 0.504 141 E N 1.249 121.552 120.200 0.171 0.000 2.478 141 E HA -0.057 4.293 4.350 -0.000 0.000 0.198 141 E C 1.606 178.279 176.600 0.122 0.000 1.046 141 E CA 0.550 57.016 56.400 0.111 0.000 0.870 141 E CB -0.049 29.678 29.700 0.046 0.000 0.818 141 E HN 0.592 nan 8.360 nan 0.000 0.527 142 E N -0.314 119.994 120.200 0.180 0.000 2.385 142 E HA -0.024 4.326 4.350 -0.000 0.000 0.194 142 E C 1.709 178.425 176.600 0.194 0.000 1.013 142 E CA 0.125 56.606 56.400 0.135 0.000 0.866 142 E CB 0.326 30.061 29.700 0.060 0.000 0.832 142 E HN 0.071 nan 8.360 nan 0.000 0.500 143 V N 2.098 122.208 119.914 0.327 0.000 2.282 143 V HA -0.299 3.820 4.120 -0.000 0.000 0.249 143 V C 2.287 178.566 176.094 0.307 0.000 1.057 143 V CA 1.864 64.411 62.300 0.412 0.000 1.032 143 V CB -0.408 31.567 31.823 0.253 0.000 0.645 143 V HN 0.239 nan 8.190 nan 0.000 0.447 144 E N 0.767 121.076 120.200 0.182 0.000 2.049 144 E HA -0.208 4.142 4.350 -0.000 0.000 0.198 144 E C 2.553 179.233 176.600 0.133 0.000 1.007 144 E CA 1.974 58.453 56.400 0.133 0.000 0.809 144 E CB -0.636 29.115 29.700 0.084 0.000 0.749 144 E HN 0.796 nan 8.360 nan 0.000 0.450 145 S N 0.666 116.435 115.700 0.115 0.000 2.382 145 S HA -0.156 4.314 4.470 -0.000 0.000 0.228 145 S C 1.734 176.398 174.600 0.106 0.000 1.027 145 S CA 1.512 59.768 58.200 0.094 0.000 0.991 145 S CB -0.596 62.649 63.200 0.076 0.000 0.823 145 S HN 0.269 nan 8.310 nan 0.000 0.469 146 N N 1.189 119.970 118.700 0.135 0.000 2.331 146 N HA 0.171 4.911 4.740 -0.000 0.000 0.180 146 N C 1.634 177.319 175.510 0.291 0.000 1.019 146 N CA 0.875 54.007 53.050 0.136 0.000 0.881 146 N CB -0.277 38.189 38.487 -0.034 0.000 0.972 146 N HN 0.342 nan 8.380 nan 0.000 0.435 147 L N 0.671 122.085 121.223 0.318 0.000 2.109 147 L HA -0.116 4.223 4.340 -0.000 0.000 0.207 147 L C 1.443 178.411 176.870 0.164 0.000 1.086 147 L CA 0.850 55.833 54.840 0.238 0.000 0.760 147 L CB -0.231 41.938 42.059 0.184 0.000 0.910 147 L HN 0.168 nan 8.230 nan 0.000 0.437 148 D N -0.363 120.113 120.400 0.126 0.000 2.178 148 D HA -0.131 4.509 4.640 -0.000 0.000 0.202 148 D C 2.309 178.639 176.300 0.051 0.000 0.974 148 D CA 0.991 55.045 54.000 0.089 0.000 0.841 148 D CB 0.031 40.871 40.800 0.066 0.000 0.953 148 D HN 0.126 nan 8.370 nan 0.000 0.478 149 V N 0.819 120.752 119.914 0.032 0.000 2.307 149 V HA -0.193 3.927 4.120 -0.000 0.000 0.245 149 V C 2.692 178.742 176.094 -0.073 0.000 1.045 149 V CA 0.971 63.254 62.300 -0.027 0.000 1.024 149 V CB -0.394 31.421 31.823 -0.013 0.000 0.651 149 V HN 0.048 nan 8.190 nan 0.000 0.449 150 V N 0.097 119.922 119.914 -0.149 0.000 2.343 150 V HA -0.283 3.836 4.120 -0.000 0.000 0.247 150 V C 2.562 178.529 176.094 -0.211 0.000 1.051 150 V CA 2.475 64.496 62.300 -0.465 0.000 1.036 150 V CB -0.785 30.545 31.823 -0.821 0.000 0.654 150 V HN 0.519 nan 8.190 nan 0.000 0.451 151 R N -0.102 120.418 120.500 0.032 0.000 2.081 151 R HA -0.251 4.089 4.340 -0.000 0.000 0.235 151 R C 2.393 178.768 176.300 0.125 0.000 1.131 151 R CA 2.105 58.347 56.100 0.237 0.000 0.960 151 R CB -0.269 30.199 30.300 0.280 0.000 0.856 151 R HN 0.500 nan 8.270 nan 0.000 0.436 152 Q N 0.519 120.352 119.800 0.055 0.000 2.046 152 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 152 Q C 1.559 177.566 176.000 0.013 0.000 0.975 152 Q CA 1.796 57.610 55.803 0.019 0.000 0.836 152 Q CB 0.123 28.845 28.738 -0.027 0.000 0.896 152 Q HN 0.133 nan 8.270 nan 0.000 0.428 153 K N 0.194 120.587 120.400 -0.012 0.000 2.148 153 K HA -0.085 4.234 4.320 -0.000 0.000 0.204 153 K C 1.980 178.691 176.600 0.185 0.000 1.050 153 K CA 0.737 57.027 56.287 0.005 0.000 0.942 153 K CB -0.793 31.579 32.500 -0.214 0.000 0.724 153 K HN 0.270 nan 8.250 nan 0.000 0.446 154 L N 2.056 123.418 121.223 0.233 0.000 2.046 154 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 154 L C 1.984 178.927 176.870 0.121 0.000 1.077 154 L CA 1.832 56.793 54.840 0.202 0.000 0.747 154 L CB -0.363 41.805 42.059 0.182 0.000 0.896 154 L HN 0.085 nan 8.230 nan 0.000 0.432 155 E N -0.301 119.962 120.200 0.106 0.000 2.153 155 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 155 E C 2.096 178.723 176.600 0.044 0.000 0.988 155 E CA 1.217 57.659 56.400 0.071 0.000 0.811 155 E CB -0.123 29.614 29.700 0.062 0.000 0.746 155 E HN 0.707 nan 8.360 nan 0.000 0.466 156 Q N -1.053 118.779 119.800 0.054 0.000 2.435 156 Q HA 0.022 4.362 4.340 -0.000 0.000 0.207 156 Q C 1.083 177.045 176.000 -0.064 0.000 0.956 156 Q CA 0.670 56.493 55.803 0.034 0.000 0.917 156 Q CB 0.520 29.323 28.738 0.109 0.000 0.997 156 Q HN 0.402 nan 8.270 nan 0.000 0.497 157 G N 0.026 108.784 108.800 -0.071 0.000 2.229 157 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.189 157 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.189 157 G C -0.212 174.509 174.900 -0.298 0.000 1.000 157 G CA -0.716 44.273 45.100 -0.185 0.000 0.663 157 G HN 0.241 nan 8.290 nan 0.000 0.493 158 F N 3.149 123.022 119.950 -0.128 0.000 2.439 158 F HA 0.364 4.891 4.527 -0.000 0.000 0.356 158 F C 1.322 176.946 175.800 -0.294 0.000 1.161 158 F CA -0.060 57.769 58.000 -0.286 0.000 1.151 158 F CB 0.975 39.689 39.000 -0.476 0.000 1.222 158 F HN 0.179 nan 8.300 nan 0.000 0.558 159 D N 1.097 121.455 120.400 -0.069 0.000 2.349 159 D HA 0.046 4.686 4.640 -0.000 0.000 0.214 159 D C 0.069 176.394 176.300 0.042 0.000 1.063 159 D CA 0.481 54.502 54.000 0.036 0.000 0.847 159 D CB 0.132 40.950 40.800 0.030 0.000 0.933 159 D HN 0.164 nan 8.370 nan 0.000 0.513 160 V N 0.589 120.422 119.914 -0.135 0.000 2.656 160 V HA 0.511 4.631 4.120 -0.000 0.000 0.307 160 V C -0.763 175.163 176.094 -0.280 0.000 1.051 160 V CA -0.808 61.456 62.300 -0.060 0.000 0.893 160 V CB 1.594 33.377 31.823 -0.065 0.000 0.999 160 V HN -0.072 nan 8.190 nan 0.000 0.426 161 F N 2.422 122.385 119.950 0.021 0.000 2.691 161 F HA 0.843 5.370 4.527 -0.000 0.000 0.334 161 F C 0.187 175.975 175.800 -0.021 0.000 1.107 161 F CA -1.096 56.915 58.000 0.018 0.000 0.991 161 F CB 1.998 41.024 39.000 0.044 0.000 1.400 161 F HN 0.481 nan 8.300 nan 0.000 0.503 162 R N 0.722 121.310 120.500 0.145 0.000 2.725 162 R HA 0.831 5.170 4.340 -0.000 0.000 0.277 162 R C -2.331 173.941 176.300 -0.047 0.000 0.987 162 R CA -0.998 55.100 56.100 -0.004 0.000 0.901 162 R CB 2.194 32.409 30.300 -0.141 0.000 1.207 162 R HN 0.564 nan 8.270 nan 0.000 0.463 163 L N 2.127 123.327 121.223 -0.038 0.000 2.356 163 L HA 0.475 4.815 4.340 -0.000 0.000 0.277 163 L C -1.557 175.204 176.870 -0.182 0.000 0.996 163 L CA -0.778 54.017 54.840 -0.075 0.000 0.822 163 L CB 1.463 43.552 42.059 0.050 0.000 1.256 163 L HN 0.594 nan 8.230 nan 0.000 0.413 164 Y N 4.691 124.971 120.300 -0.033 0.000 2.335 164 Y HA 0.533 5.083 4.550 -0.001 0.000 0.331 164 Y C 0.565 176.384 175.900 -0.135 0.000 1.094 164 Y CA 0.183 58.250 58.100 -0.055 0.000 1.253 164 Y CB 1.149 39.607 38.460 -0.003 0.000 1.203 164 Y HN 0.537 nan 8.280 nan 0.000 0.508 165 V N -0.690 119.152 119.914 -0.120 0.000 3.105 165 V HA 0.975 5.095 4.120 -0.000 0.000 0.311 165 V C 0.484 176.430 176.094 -0.246 0.000 1.287 165 V CA -0.445 61.692 62.300 -0.273 0.000 1.066 165 V CB 1.517 33.007 31.823 -0.556 0.000 1.105 165 V HN 0.918 nan 8.190 nan 0.000 0.462 166 G N 0.433 109.138 108.800 -0.158 0.000 2.218 166 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.216 166 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.216 166 G C 0.619 175.568 174.900 0.081 0.000 0.994 166 G CA 0.727 45.884 45.100 0.094 0.000 0.637 166 G HN 1.102 nan 8.290 nan 0.000 0.505 167 K N 0.065 120.469 120.400 0.006 0.000 2.168 167 K HA 0.198 4.517 4.320 -0.000 0.000 0.201 167 K C 0.737 177.296 176.600 -0.068 0.000 1.049 167 K CA 1.075 57.344 56.287 -0.029 0.000 0.974 167 K CB 0.147 32.595 32.500 -0.086 0.000 0.792 167 K HN 0.201 nan 8.250 nan 0.000 0.463 168 N N 0.799 119.454 118.700 -0.075 0.000 2.690 168 N HA 0.106 4.846 4.740 -0.000 0.000 0.255 168 N C 0.171 175.647 175.510 -0.056 0.000 1.195 168 N CA -0.046 52.956 53.050 -0.081 0.000 0.790 168 N CB 0.519 38.931 38.487 -0.125 0.000 1.216 168 N HN 0.063 nan 8.380 nan 0.000 0.528 169 L N 0.481 121.687 121.223 -0.028 0.000 2.081 169 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 169 L C 1.295 178.144 176.870 -0.034 0.000 1.080 169 L CA 1.191 56.019 54.840 -0.021 0.000 0.754 169 L CB -0.070 42.001 42.059 0.020 0.000 0.893 169 L HN 0.381 nan 8.230 nan 0.000 0.433 170 D N 0.166 120.550 120.400 -0.026 0.000 2.117 170 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 170 D C 2.224 178.494 176.300 -0.050 0.000 0.987 170 D CA 1.571 55.559 54.000 -0.021 0.000 0.829 170 D CB 0.049 40.844 40.800 -0.007 0.000 0.961 170 D HN 0.359 nan 8.370 nan 0.000 0.460 171 A N 1.276 124.055 122.820 -0.067 0.000 1.897 171 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 171 A C 1.829 179.251 177.584 -0.270 0.000 1.181 171 A CA 1.389 53.356 52.037 -0.116 0.000 0.620 171 A CB -0.250 18.725 19.000 -0.041 0.000 0.821 171 A HN 0.005 nan 8.150 nan 0.000 0.443 172 D N -0.342 119.923 120.400 -0.225 0.000 2.092 172 D HA -0.203 4.437 4.640 -0.000 0.000 0.193 172 D C 1.854 178.022 176.300 -0.220 0.000 0.994 172 D CA 1.731 55.572 54.000 -0.266 0.000 0.828 172 D CB -0.469 40.203 40.800 -0.214 0.000 0.963 172 D HN 0.730 nan 8.370 nan 0.000 0.450 173 E N 0.634 120.747 120.200 -0.146 0.000 2.110 173 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 173 E C 1.969 178.436 176.600 -0.222 0.000 0.988 173 E CA 0.948 57.281 56.400 -0.111 0.000 0.804 173 E CB 0.087 29.819 29.700 0.054 0.000 0.745 173 E HN 0.283 nan 8.360 nan 0.000 0.458 174 E N -0.418 119.689 120.200 -0.154 0.000 2.051 174 E HA -0.209 4.140 4.350 -0.000 0.000 0.192 174 E C 1.871 178.355 176.600 -0.194 0.000 0.991 174 E CA 1.119 57.435 56.400 -0.141 0.000 0.799 174 E CB -0.246 29.410 29.700 -0.074 0.000 0.748 174 E HN 0.325 nan 8.360 nan 0.000 0.449 175 F N 1.492 121.223 119.950 -0.365 0.000 2.069 175 F HA -0.225 4.302 4.527 -0.001 0.000 0.298 175 F C 1.987 177.593 175.800 -0.324 0.000 1.113 175 F CA 1.615 59.410 58.000 -0.341 0.000 1.214 175 F CB -0.387 38.291 39.000 -0.535 0.000 0.978 175 F HN 0.000 nan 8.300 nan 0.000 0.474 176 L N -0.617 120.346 121.223 -0.433 0.000 2.079 176 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 176 L C 2.774 179.150 176.870 -0.823 0.000 1.081 176 L CA 1.595 56.067 54.840 -0.614 0.000 0.752 176 L CB -1.079 40.639 42.059 -0.569 0.000 0.896 176 L HN 0.284 nan 8.230 nan 0.000 0.433 177 S N -0.440 114.695 115.700 -0.942 0.000 2.368 177 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 177 S C 2.221 176.629 174.600 -0.319 0.000 1.030 177 S CA 0.963 58.775 58.200 -0.645 0.000 0.999 177 S CB -0.054 62.936 63.200 -0.350 0.000 0.844 177 S HN 0.281 nan 8.310 nan 0.000 0.459 178 R N 0.669 120.977 120.500 -0.319 0.000 2.092 178 R HA 0.025 4.365 4.340 -0.000 0.000 0.231 178 R C 2.292 178.461 176.300 -0.218 0.000 1.119 178 R CA 1.068 57.032 56.100 -0.225 0.000 0.970 178 R CB -1.331 28.854 30.300 -0.193 0.000 0.864 178 R HN 0.408 nan 8.270 nan 0.000 0.440 179 V N 1.464 121.154 119.914 -0.372 0.000 2.261 179 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 179 V C 2.573 178.662 176.094 -0.009 0.000 1.047 179 V CA 1.890 64.060 62.300 -0.217 0.000 1.015 179 V CB -0.498 31.017 31.823 -0.514 0.000 0.642 179 V HN 0.305 nan 8.190 nan 0.000 0.446 180 K N -0.016 120.331 120.400 -0.087 0.000 2.063 180 K HA -0.280 4.040 4.320 -0.000 0.000 0.208 180 K C 2.240 178.845 176.600 0.008 0.000 1.048 180 K CA 2.143 58.434 56.287 0.007 0.000 0.928 180 K CB -0.161 32.367 32.500 0.046 0.000 0.713 180 K HN 0.610 nan 8.250 nan 0.000 0.442 181 E N 0.414 120.592 120.200 -0.037 0.000 2.047 181 E HA -0.202 4.148 4.350 -0.000 0.000 0.191 181 E C 1.457 177.999 176.600 -0.097 0.000 0.987 181 E CA 1.446 57.815 56.400 -0.052 0.000 0.799 181 E CB 0.123 29.783 29.700 -0.066 0.000 0.752 181 E HN 0.411 nan 8.360 nan 0.000 0.449 182 E N -1.302 118.807 120.200 -0.151 0.000 2.318 182 E HA -0.048 4.302 4.350 -0.000 0.000 0.193 182 E C 1.111 177.337 176.600 -0.624 0.000 0.998 182 E CA 0.464 56.632 56.400 -0.387 0.000 0.859 182 E CB 0.230 29.625 29.700 -0.509 0.000 0.812 182 E HN 0.315 nan 8.360 nan 0.000 0.492 183 F N -0.832 119.071 119.950 -0.078 0.000 2.746 183 F HA 0.306 4.833 4.527 -0.001 0.000 0.313 183 F C 1.656 177.440 175.800 -0.027 0.000 1.095 183 F CA 0.221 58.191 58.000 -0.050 0.000 1.224 183 F CB 0.696 39.657 39.000 -0.064 0.000 1.060 183 F HN 0.050 nan 8.300 nan 0.000 0.584 184 G N 1.531 110.396 108.800 0.109 0.000 2.815 184 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.326 184 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.326 184 G C 1.115 176.072 174.900 0.095 0.000 1.191 184 G CA 1.017 46.163 45.100 0.076 0.000 0.965 184 G HN 0.629 nan 8.290 nan 0.000 0.564 185 S N -0.103 115.652 115.700 0.092 0.000 2.730 185 S HA 0.397 4.867 4.470 -0.000 0.000 0.244 185 S C 1.501 176.159 174.600 0.097 0.000 1.022 185 S CA 0.710 58.962 58.200 0.085 0.000 1.014 185 S CB 0.726 63.966 63.200 0.066 0.000 0.963 185 S HN 0.669 nan 8.310 nan 0.000 0.540 186 R N 1.250 121.828 120.500 0.131 0.000 2.189 186 R HA 0.114 4.453 4.340 -0.000 0.000 0.218 186 R C 0.714 177.092 176.300 0.130 0.000 1.074 186 R CA 1.131 57.317 56.100 0.143 0.000 0.991 186 R CB -0.170 30.254 30.300 0.207 0.000 0.883 186 R HN 0.556 nan 8.270 nan 0.000 0.457 187 V N -1.926 118.053 119.914 0.109 0.000 2.769 187 V HA 0.562 4.682 4.120 -0.000 0.000 0.312 187 V C -0.609 175.540 176.094 0.092 0.000 1.061 187 V CA -1.273 61.078 62.300 0.085 0.000 0.931 187 V CB 2.407 34.169 31.823 -0.102 0.000 1.010 187 V HN -0.020 nan 8.190 nan 0.000 0.433 188 R N 2.925 123.510 120.500 0.142 0.000 2.670 188 R HA 0.737 5.076 4.340 -0.000 0.000 0.289 188 R C -1.208 175.189 176.300 0.162 0.000 0.965 188 R CA -0.756 55.410 56.100 0.110 0.000 0.899 188 R CB 2.515 32.858 30.300 0.072 0.000 1.173 188 R HN 0.793 nan 8.270 nan 0.000 0.456 189 I N 3.879 124.516 120.570 0.111 0.000 2.464 189 I HA 0.112 4.282 4.170 -0.000 0.000 0.277 189 I C 0.851 176.959 176.117 -0.015 0.000 1.040 189 I CA -0.436 60.945 61.300 0.134 0.000 1.153 189 I CB 1.489 39.626 38.000 0.229 0.000 1.274 189 I HN 0.609 nan 8.210 nan 0.000 0.469 190 K N 2.772 123.160 120.400 -0.019 0.000 2.288 190 K HA 0.081 4.401 4.320 -0.000 0.000 0.201 190 K C 0.579 177.077 176.600 -0.171 0.000 1.048 190 K CA 0.468 56.707 56.287 -0.081 0.000 0.956 190 K CB 0.276 32.760 32.500 -0.027 0.000 0.746 190 K HN 0.368 nan 8.250 nan 0.000 0.461 191 S N -0.631 114.966 115.700 -0.171 0.000 2.536 191 S HA 0.468 4.938 4.470 -0.000 0.000 0.271 191 S C -1.979 172.575 174.600 -0.076 0.000 1.134 191 S CA -0.941 57.142 58.200 -0.196 0.000 0.897 191 S CB 0.638 63.765 63.200 -0.121 0.000 1.094 191 S HN 0.151 nan 8.310 nan 0.000 0.473 192 Y N 2.304 122.538 120.300 -0.109 0.000 2.356 192 Y HA 0.433 4.982 4.550 -0.000 0.000 0.334 192 Y C 0.023 175.823 175.900 -0.167 0.000 0.958 192 Y CA -1.572 56.424 58.100 -0.174 0.000 1.196 192 Y CB 1.180 39.543 38.460 -0.162 0.000 1.137 192 Y HN 0.595 nan 8.280 nan 0.000 0.485 193 D N 3.104 123.466 120.400 -0.064 0.000 2.373 193 D HA 0.180 4.820 4.640 -0.000 0.000 0.227 193 D C 0.035 176.346 176.300 0.019 0.000 1.091 193 D CA -0.252 53.753 54.000 0.009 0.000 0.840 193 D CB 0.570 41.351 40.800 -0.031 0.000 1.060 193 D HN 0.384 nan 8.370 nan 0.000 0.502 194 F N 1.364 121.369 119.950 0.092 0.000 2.780 194 F HA -0.028 4.499 4.527 -0.000 0.000 0.299 194 F C 1.726 177.577 175.800 0.085 0.000 1.146 194 F CA -0.049 58.004 58.000 0.088 0.000 1.428 194 F CB 0.037 39.074 39.000 0.063 0.000 1.115 194 F HN 0.319 nan 8.300 nan 0.000 0.583 195 S N 0.673 116.495 115.700 0.203 0.000 3.521 195 S HA -0.300 4.169 4.470 -0.000 0.000 0.362 195 S C 0.085 174.802 174.600 0.195 0.000 1.044 195 S CA 0.849 59.151 58.200 0.169 0.000 1.091 195 S CB -2.121 61.236 63.200 0.263 0.000 0.908 195 S HN 0.702 nan 8.310 nan 0.000 0.473 196 H N -3.359 115.867 119.070 0.260 0.000 3.010 196 H HA -0.194 4.361 4.556 -0.001 0.000 0.272 196 H C 1.049 176.474 175.328 0.161 0.000 1.151 196 H CA 1.387 57.548 56.048 0.188 0.000 1.159 196 H CB -2.046 27.807 29.762 0.152 0.000 1.295 196 H HN 0.522 nan 8.280 nan 0.000 0.344 197 L N -0.060 121.322 121.223 0.265 0.000 2.217 197 L HA 0.032 4.371 4.340 -0.000 0.000 0.211 197 L C 1.294 178.260 176.870 0.160 0.000 1.107 197 L CA 0.991 55.954 54.840 0.206 0.000 0.783 197 L CB 0.110 42.292 42.059 0.207 0.000 0.919 197 L HN 0.057 nan 8.230 nan 0.000 0.442 198 L N -0.357 120.955 121.223 0.150 0.000 2.333 198 L HA 0.319 4.659 4.340 -0.000 0.000 0.269 198 L C -0.448 176.451 176.870 0.049 0.000 1.010 198 L CA -1.119 53.766 54.840 0.075 0.000 0.818 198 L CB 1.519 43.602 42.059 0.039 0.000 1.306 198 L HN 0.075 nan 8.230 nan 0.000 0.430 199 N N 0.334 119.044 118.700 0.017 0.000 2.444 199 N HA -0.035 4.705 4.740 -0.000 0.000 0.255 199 N C 0.916 176.430 175.510 0.005 0.000 1.255 199 N CA -0.664 52.396 53.050 0.017 0.000 0.933 199 N CB 0.483 38.937 38.487 -0.055 0.000 1.143 199 N HN 0.834 nan 8.380 nan 0.000 0.453 200 W N 1.205 122.483 121.300 -0.036 0.000 2.325 200 W HA -0.172 4.488 4.660 -0.000 0.000 0.299 200 W C 0.561 177.057 176.519 -0.038 0.000 1.215 200 W CA 0.817 58.128 57.345 -0.056 0.000 1.244 200 W CB -0.538 28.895 29.460 -0.045 0.000 1.140 200 W HN 0.501 nan 8.180 nan 0.000 0.523 201 K N 0.519 120.474 120.400 -0.741 0.000 2.057 201 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 201 K C 1.711 178.189 176.600 -0.204 0.000 1.050 201 K CA 1.803 57.709 56.287 -0.635 0.000 0.935 201 K CB -0.340 31.671 32.500 -0.815 0.000 0.715 201 K HN -0.028 nan 8.250 nan 0.000 0.439 202 D N 0.658 120.951 120.400 -0.179 0.000 2.144 202 D HA -0.137 4.502 4.640 -0.000 0.000 0.199 202 D C 1.786 178.047 176.300 -0.065 0.000 0.984 202 D CA 1.140 55.088 54.000 -0.087 0.000 0.834 202 D CB -0.021 40.743 40.800 -0.061 0.000 0.955 202 D HN 0.181 nan 8.370 nan 0.000 0.465 203 A N 0.533 123.283 122.820 -0.117 0.000 1.902 203 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 203 A C 2.024 179.540 177.584 -0.114 0.000 1.181 203 A CA 1.902 53.760 52.037 -0.298 0.000 0.623 203 A CB -0.863 17.889 19.000 -0.413 0.000 0.818 203 A HN 0.279 nan 8.150 nan 0.000 0.443 204 H N 0.011 119.046 119.070 -0.058 0.000 2.319 204 H HA -0.089 4.467 4.556 -0.001 0.000 0.299 204 H C 2.217 177.560 175.328 0.024 0.000 1.092 204 H CA 2.227 58.291 56.048 0.027 0.000 1.302 204 H CB -0.156 29.654 29.762 0.081 0.000 1.373 204 H HN 0.446 nan 8.280 nan 0.000 0.497 205 R N -0.284 120.182 120.500 -0.057 0.000 2.081 205 R HA -0.072 4.268 4.340 -0.000 0.000 0.235 205 R C 2.577 178.857 176.300 -0.033 0.000 1.131 205 R CA 1.052 57.096 56.100 -0.094 0.000 0.960 205 R CB -0.373 29.905 30.300 -0.036 0.000 0.856 205 R HN 0.412 nan 8.270 nan 0.000 0.436 206 A N 1.314 124.156 122.820 0.037 0.000 1.902 206 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 206 A C 2.164 179.871 177.584 0.205 0.000 1.181 206 A CA 1.197 53.329 52.037 0.158 0.000 0.623 206 A CB -0.468 18.736 19.000 0.340 0.000 0.818 206 A HN 0.171 nan 8.150 nan 0.000 0.443 207 I N -0.596 120.085 120.570 0.185 0.000 2.179 207 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 207 I C 2.545 178.735 176.117 0.122 0.000 1.088 207 I CA 1.873 63.308 61.300 0.225 0.000 1.357 207 I CB -0.283 37.829 38.000 0.186 0.000 1.051 207 I HN 0.358 nan 8.210 nan 0.000 0.409 208 K N 1.025 121.415 120.400 -0.016 0.000 2.103 208 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 208 K C 2.294 178.894 176.600 0.000 0.000 1.048 208 K CA 1.447 57.705 56.287 -0.049 0.000 0.930 208 K CB 0.040 32.428 32.500 -0.185 0.000 0.716 208 K HN 0.249 nan 8.250 nan 0.000 0.444 209 R N 0.100 120.611 120.500 0.018 0.000 2.057 209 R HA -0.013 4.327 4.340 -0.000 0.000 0.229 209 R C 2.435 178.771 176.300 0.061 0.000 1.136 209 R CA 1.250 57.366 56.100 0.027 0.000 0.952 209 R CB -0.290 30.033 30.300 0.040 0.000 0.848 209 R HN 0.178 nan 8.270 nan 0.000 0.430 210 L N 0.606 121.892 121.223 0.106 0.000 2.056 210 L HA -0.105 4.235 4.340 -0.000 0.000 0.207 210 L C 2.292 179.305 176.870 0.238 0.000 1.078 210 L CA 1.523 56.441 54.840 0.131 0.000 0.749 210 L CB -0.867 41.174 42.059 -0.030 0.000 0.901 210 L HN 0.357 nan 8.230 nan 0.000 0.433 211 T N -3.553 111.130 114.554 0.216 0.000 3.228 211 T HA -0.056 4.294 4.350 -0.000 0.000 0.261 211 T C 1.519 176.279 174.700 0.098 0.000 1.171 211 T CA 0.323 62.527 62.100 0.174 0.000 1.056 211 T CB -0.220 68.763 68.868 0.191 0.000 0.938 211 T HN 0.108 nan 8.240 nan 0.000 0.539 212 K N 0.467 120.844 120.400 -0.038 0.000 2.366 212 K HA 0.098 4.417 4.320 -0.000 0.000 0.198 212 K C -0.540 175.845 176.600 -0.360 0.000 1.044 212 K CA 0.432 56.571 56.287 -0.247 0.000 0.973 212 K CB 0.045 32.278 32.500 -0.445 0.000 0.767 212 K HN 0.577 nan 8.250 nan 0.000 0.475 213 Y N 0.878 121.230 120.300 0.086 0.000 2.587 213 Y HA 0.180 4.730 4.550 -0.001 0.000 0.328 213 Y C -0.247 175.723 175.900 0.116 0.000 0.980 213 Y CA -1.689 56.461 58.100 0.083 0.000 1.272 213 Y CB 0.865 39.360 38.460 0.059 0.000 1.094 213 Y HN -0.166 nan 8.280 nan 0.000 0.503 214 D N 4.495 125.004 120.400 0.181 0.000 2.485 214 D HA 0.245 4.885 4.640 -0.000 0.000 0.229 214 D C -0.739 175.623 176.300 0.103 0.000 1.101 214 D CA -0.153 53.912 54.000 0.108 0.000 0.906 214 D CB 0.513 41.396 40.800 0.139 0.000 1.019 214 D HN 0.554 nan 8.370 nan 0.000 0.516 215 L N 3.234 124.513 121.223 0.093 0.000 2.657 215 L HA 0.361 4.701 4.340 -0.000 0.000 0.239 215 L C 1.348 178.245 176.870 0.046 0.000 1.215 215 L CA -0.603 54.284 54.840 0.079 0.000 1.161 215 L CB 0.552 42.663 42.059 0.088 0.000 1.436 215 L HN 0.630 nan 8.230 nan 0.000 0.414 216 G N 1.352 110.178 108.800 0.044 0.000 2.221 216 G HA2 -0.300 3.659 3.960 -0.000 0.000 0.265 216 G HA3 -0.300 3.659 3.960 -0.000 0.000 0.265 216 G C -0.076 174.819 174.900 -0.009 0.000 1.041 216 G CA -0.202 44.918 45.100 0.035 0.000 0.807 216 G HN 0.414 nan 8.290 nan 0.000 0.502 217 L N -0.134 121.045 121.223 -0.073 0.000 2.499 217 L HA 0.422 4.761 4.340 -0.000 0.000 0.273 217 L C 1.171 177.990 176.870 -0.086 0.000 1.195 217 L CA 1.162 55.858 54.840 -0.240 0.000 0.882 217 L CB 0.457 42.182 42.059 -0.557 0.000 1.133 217 L HN 0.382 nan 8.230 nan 0.000 0.483 218 E N 4.952 125.098 120.200 -0.090 0.000 2.399 218 E HA 0.198 4.548 4.350 -0.000 0.000 0.205 218 E C -0.326 176.267 176.600 -0.011 0.000 0.906 218 E CA 0.485 56.910 56.400 0.042 0.000 0.998 218 E CB 0.406 30.166 29.700 0.099 0.000 1.002 218 E HN 0.752 nan 8.360 nan 0.000 0.501 219 M N -0.688 118.840 119.600 -0.119 0.000 2.732 219 M HA 0.414 4.893 4.480 -0.000 0.000 0.272 219 M C -1.904 174.320 176.300 -0.126 0.000 1.203 219 M CA -0.886 54.350 55.300 -0.107 0.000 0.841 219 M CB 1.912 34.418 32.600 -0.156 0.000 1.685 219 M HN -0.299 nan 8.290 nan 0.000 0.492 220 I N 1.638 122.189 120.570 -0.031 0.000 2.389 220 I HA 0.463 4.632 4.170 -0.000 0.000 0.288 220 I C -0.680 175.474 176.117 0.061 0.000 0.999 220 I CA 0.003 61.348 61.300 0.074 0.000 1.129 220 I CB 1.488 39.589 38.000 0.168 0.000 1.288 220 I HN 0.854 nan 8.210 nan 0.000 0.444 221 E N 3.775 124.028 120.200 0.087 0.000 2.179 221 E HA 0.382 4.732 4.350 -0.000 0.000 0.275 221 E C -0.065 176.578 176.600 0.071 0.000 0.945 221 E CA -0.301 56.109 56.400 0.017 0.000 0.792 221 E CB 0.963 30.636 29.700 -0.045 0.000 1.125 221 E HN 0.580 nan 8.360 nan 0.000 0.397 222 S N 3.435 119.111 115.700 -0.039 0.000 3.631 222 S HA -0.101 4.368 4.470 -0.000 0.000 0.366 222 S C -1.946 172.651 174.600 -0.005 0.000 0.993 222 S CA 0.635 58.754 58.200 -0.135 0.000 1.167 222 S CB -0.905 61.964 63.200 -0.553 0.000 0.909 222 S HN 0.634 nan 8.310 nan 0.000 0.478 223 P HA 0.435 nan 4.420 nan 0.000 0.255 223 P C 0.094 177.363 177.300 -0.051 0.000 1.427 223 P CA 0.528 63.548 63.100 -0.132 0.000 0.863 223 P CB -0.160 31.430 31.700 -0.183 0.000 1.444 224 A N -0.371 122.492 122.820 0.072 0.000 2.609 224 A HA 0.720 5.039 4.320 -0.000 0.000 0.291 224 A C -3.131 174.586 177.584 0.222 0.000 1.096 224 A CA -1.960 50.163 52.037 0.143 0.000 0.684 224 A CB 0.590 19.672 19.000 0.136 0.000 1.282 224 A HN -0.195 nan 8.150 nan 0.000 0.412 225 P HA 0.188 nan 4.420 nan 0.000 0.271 225 P C -0.570 176.822 177.300 0.154 0.000 1.233 225 P CA -0.112 63.089 63.100 0.169 0.000 0.789 225 P CB 0.332 32.086 31.700 0.090 0.000 0.951 226 R N 2.672 123.187 120.500 0.025 0.000 2.538 226 R HA -0.016 4.324 4.340 -0.000 0.000 0.282 226 R C 0.554 176.865 176.300 0.018 0.000 1.009 226 R CA 0.419 56.489 56.100 -0.050 0.000 1.063 226 R CB -0.552 29.536 30.300 -0.354 0.000 0.945 226 R HN 0.557 nan 8.270 nan 0.000 0.414 227 N N 0.831 119.594 118.700 0.105 0.000 2.828 227 N HA -0.205 4.535 4.740 -0.000 0.000 0.248 227 N C -0.557 174.403 175.510 -0.917 0.000 1.044 227 N CA 1.335 54.119 53.050 -0.444 0.000 0.851 227 N CB -0.793 37.561 38.487 -0.222 0.000 1.136 227 N HN 0.657 nan 8.380 nan 0.000 0.572 228 D N 0.398 120.560 120.400 -0.396 0.000 2.619 228 D HA 0.162 4.802 4.640 -0.000 0.000 0.224 228 D C 1.056 177.239 176.300 -0.194 0.000 1.133 228 D CA -0.470 53.375 54.000 -0.259 0.000 1.017 228 D CB -0.501 40.284 40.800 -0.026 0.000 1.077 228 D HN 0.057 nan 8.370 nan 0.000 0.503 229 F N 0.821 120.788 119.950 0.027 0.000 2.095 229 F HA -0.087 4.439 4.527 -0.001 0.000 0.298 229 F C 2.169 177.952 175.800 -0.028 0.000 1.104 229 F CA 0.939 58.931 58.000 -0.012 0.000 1.232 229 F CB -0.933 38.056 39.000 -0.018 0.000 0.987 229 F HN 0.303 nan 8.300 nan 0.000 0.475 230 D N -0.227 120.244 120.400 0.119 0.000 2.178 230 D HA -0.077 4.563 4.640 -0.000 0.000 0.202 230 D C 2.492 178.709 176.300 -0.139 0.000 0.974 230 D CA 1.362 55.381 54.000 0.032 0.000 0.841 230 D CB -0.485 40.332 40.800 0.028 0.000 0.953 230 D HN 0.208 nan 8.370 nan 0.000 0.478 231 G N 0.174 108.869 108.800 -0.174 0.000 2.402 231 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 231 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 231 G C 1.683 176.334 174.900 -0.416 0.000 1.162 231 G CA 0.444 45.256 45.100 -0.480 0.000 0.777 231 G HN 0.313 nan 8.290 nan 0.000 0.539 232 L N -0.943 120.201 121.223 -0.132 0.000 2.046 232 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 232 L C 2.574 179.367 176.870 -0.127 0.000 1.077 232 L CA 1.351 56.141 54.840 -0.082 0.000 0.747 232 L CB -0.483 41.578 42.059 0.004 0.000 0.896 232 L HN 0.293 nan 8.230 nan 0.000 0.432 233 Y N 0.753 120.927 120.300 -0.210 0.000 2.114 233 Y HA -0.295 4.255 4.550 -0.001 0.000 0.284 233 Y C 2.795 178.509 175.900 -0.309 0.000 1.143 233 Y CA 1.584 59.561 58.100 -0.205 0.000 1.135 233 Y CB -0.222 38.145 38.460 -0.155 0.000 0.980 233 Y HN 0.156 nan 8.280 nan 0.000 0.499 234 Q N -0.208 119.242 119.800 -0.583 0.000 2.135 234 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 234 Q C 2.354 177.908 176.000 -0.743 0.000 0.981 234 Q CA 1.562 56.852 55.803 -0.855 0.000 0.856 234 Q CB -0.895 26.957 28.738 -1.477 0.000 0.902 234 Q HN 0.517 nan 8.270 nan 0.000 0.425 235 L N 0.728 121.588 121.223 -0.605 0.000 2.156 235 L HA -0.079 4.260 4.340 -0.000 0.000 0.208 235 L C 2.445 179.203 176.870 -0.188 0.000 1.095 235 L CA 1.473 56.170 54.840 -0.238 0.000 0.770 235 L CB -0.371 41.656 42.059 -0.055 0.000 0.914 235 L HN 0.085 nan 8.230 nan 0.000 0.439 236 R N -1.275 119.072 120.500 -0.255 0.000 2.120 236 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 236 R C 1.889 178.047 176.300 -0.236 0.000 1.123 236 R CA 1.297 57.275 56.100 -0.205 0.000 0.975 236 R CB -0.109 30.070 30.300 -0.202 0.000 0.866 236 R HN 0.292 nan 8.270 nan 0.000 0.446 237 L N 0.551 121.555 121.223 -0.365 0.000 2.240 237 L HA 0.012 4.352 4.340 -0.000 0.000 0.211 237 L C 1.499 178.262 176.870 -0.178 0.000 1.106 237 L CA 1.673 56.329 54.840 -0.308 0.000 0.793 237 L CB 0.007 41.812 42.059 -0.424 0.000 0.927 237 L HN 0.044 nan 8.230 nan 0.000 0.446 238 K N -1.737 118.569 120.400 -0.157 0.000 2.358 238 K HA 0.191 4.510 4.320 -0.000 0.000 0.197 238 K C -0.105 176.542 176.600 0.079 0.000 1.025 238 K CA 0.099 56.350 56.287 -0.061 0.000 1.104 238 K CB 0.434 32.809 32.500 -0.208 0.000 0.855 238 K HN 0.115 nan 8.250 nan 0.000 0.531 239 T N 0.632 115.212 114.554 0.042 0.000 2.792 239 T HA 0.121 4.471 4.350 -0.000 0.000 0.280 239 T C -0.077 174.632 174.700 0.014 0.000 0.990 239 T CA -0.604 61.556 62.100 0.100 0.000 0.960 239 T CB 1.833 70.783 68.868 0.137 0.000 0.939 239 T HN -0.080 nan 8.240 nan 0.000 0.439 240 D N 0.833 121.206 120.400 -0.045 0.000 2.183 240 D HA 0.034 4.674 4.640 -0.000 0.000 0.203 240 D C 0.015 176.151 176.300 -0.272 0.000 0.969 240 D CA 1.101 54.978 54.000 -0.206 0.000 0.842 240 D CB 0.046 40.638 40.800 -0.346 0.000 0.957 240 D HN 0.522 nan 8.370 nan 0.000 0.484 241 Y N -0.000 120.305 120.300 0.009 0.000 2.326 241 Y HA 0.298 4.848 4.550 -0.001 0.000 0.333 241 Y C -1.771 174.114 175.900 -0.025 0.000 1.240 241 Y CA -2.454 55.642 58.100 -0.006 0.000 1.365 241 Y CB 0.001 38.456 38.460 -0.009 0.000 1.289 241 Y HN -0.151 nan 8.280 nan 0.000 0.548 242 P HA 0.044 nan 4.420 nan 0.000 0.269 242 P C -0.834 176.461 177.300 -0.008 0.000 1.209 242 P CA 0.135 63.242 63.100 0.011 0.000 0.776 242 P CB 0.524 32.195 31.700 -0.049 0.000 0.876 243 I N 1.877 122.417 120.570 -0.049 0.000 2.377 243 I HA 0.263 4.433 4.170 -0.000 0.000 0.293 243 I C 0.600 176.632 176.117 -0.143 0.000 0.987 243 I CA -0.250 61.009 61.300 -0.068 0.000 1.185 243 I CB 1.076 39.034 38.000 -0.070 0.000 1.341 243 I HN 0.366 nan 8.210 nan 0.000 0.455 244 S N 4.970 120.576 115.700 -0.156 0.000 2.568 244 S HA 0.834 5.304 4.470 -0.000 0.000 0.302 244 S C -0.743 173.703 174.600 -0.256 0.000 1.082 244 S CA -0.645 57.415 58.200 -0.234 0.000 1.009 244 S CB 3.083 66.149 63.200 -0.224 0.000 1.069 244 S HN 0.558 nan 8.310 nan 0.000 0.500 245 E N 0.301 120.288 120.200 -0.355 0.000 2.366 245 E HA 0.327 4.676 4.350 -0.000 0.000 0.278 245 E C -1.474 174.874 176.600 -0.419 0.000 0.923 245 E CA -0.549 55.646 56.400 -0.341 0.000 0.761 245 E CB 1.100 30.616 29.700 -0.306 0.000 1.231 245 E HN 0.781 nan 8.360 nan 0.000 0.443 246 H N 1.346 120.217 119.070 -0.332 0.000 2.707 246 H HA 0.268 4.823 4.556 -0.001 0.000 0.359 246 H C -0.326 174.691 175.328 -0.519 0.000 1.113 246 H CA 0.037 55.878 56.048 -0.346 0.000 1.422 246 H CB 1.080 30.545 29.762 -0.495 0.000 1.443 246 H HN 0.135 nan 8.280 nan 0.000 0.591 247 V N 4.722 124.567 119.914 -0.115 0.000 2.333 247 V HA -0.025 4.095 4.120 -0.000 0.000 0.274 247 V C -0.043 176.063 176.094 0.020 0.000 1.028 247 V CA -0.286 61.927 62.300 -0.145 0.000 0.851 247 V CB 0.394 32.272 31.823 0.093 0.000 1.000 247 V HN 0.875 nan 8.190 nan 0.000 0.456 248 W N 3.766 125.101 121.300 0.058 0.000 3.008 248 W HA 0.572 5.231 4.660 -0.001 0.000 0.355 248 W C 0.447 176.988 176.519 0.037 0.000 1.095 248 W CA -0.162 57.210 57.345 0.046 0.000 1.738 248 W CB -0.240 29.180 29.460 -0.067 0.000 1.091 248 W HN 0.544 nan 8.180 nan 0.000 0.574 249 S N -1.240 114.563 115.700 0.172 0.000 2.565 249 S HA 0.339 4.809 4.470 -0.000 0.000 0.274 249 S C -0.103 174.588 174.600 0.151 0.000 1.144 249 S CA -0.648 57.622 58.200 0.116 0.000 0.849 249 S CB 0.260 63.604 63.200 0.239 0.000 1.103 249 S HN -0.115 nan 8.310 nan 0.000 0.455 250 F N 1.536 121.531 119.950 0.075 0.000 2.171 250 F HA 0.137 4.664 4.527 -0.001 0.000 0.300 250 F C 2.485 178.291 175.800 0.010 0.000 1.090 250 F CA 1.277 59.294 58.000 0.030 0.000 1.293 250 F CB -0.883 38.135 39.000 0.031 0.000 1.013 250 F HN 0.700 nan 8.300 nan 0.000 0.486 251 K N 0.800 121.337 120.400 0.228 0.000 2.057 251 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 251 K C 2.143 178.779 176.600 0.059 0.000 1.049 251 K CA 1.525 57.890 56.287 0.131 0.000 0.931 251 K CB -0.655 31.934 32.500 0.147 0.000 0.714 251 K HN 0.301 nan 8.250 nan 0.000 0.440 252 Q N 0.375 120.240 119.800 0.108 0.000 2.084 252 Q HA -0.247 4.092 4.340 -0.000 0.000 0.202 252 Q C 2.203 178.122 176.000 -0.135 0.000 0.978 252 Q CA 1.914 57.747 55.803 0.050 0.000 0.844 252 Q CB -0.128 28.636 28.738 0.042 0.000 0.898 252 Q HN 0.619 nan 8.270 nan 0.000 0.426 253 Q N 0.189 119.974 119.800 -0.026 0.000 2.084 253 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 253 Q C 2.191 178.188 176.000 -0.006 0.000 0.978 253 Q CA 2.046 57.881 55.803 0.052 0.000 0.844 253 Q CB -0.069 28.745 28.738 0.127 0.000 0.898 253 Q HN 0.600 nan 8.270 nan 0.000 0.426 254 Q N -0.440 119.326 119.800 -0.056 0.000 2.124 254 Q HA -0.181 4.158 4.340 -0.000 0.000 0.202 254 Q C 1.603 177.495 176.000 -0.181 0.000 0.977 254 Q CA 1.487 57.230 55.803 -0.100 0.000 0.850 254 Q CB -0.132 28.563 28.738 -0.072 0.000 0.901 254 Q HN 0.275 nan 8.270 nan 0.000 0.429 255 E N 0.797 120.795 120.200 -0.336 0.000 2.106 255 E HA -0.088 4.262 4.350 -0.000 0.000 0.192 255 E C 2.030 178.284 176.600 -0.576 0.000 0.984 255 E CA 1.281 57.335 56.400 -0.576 0.000 0.806 255 E CB -0.204 28.825 29.700 -1.118 0.000 0.750 255 E HN 0.570 nan 8.360 nan 0.000 0.458 256 M N -0.069 119.239 119.600 -0.488 0.000 2.229 256 M HA -0.058 4.421 4.480 -0.000 0.000 0.264 256 M C 2.313 178.614 176.300 0.001 0.000 1.063 256 M CA 0.985 56.160 55.300 -0.208 0.000 1.114 256 M CB -0.186 32.334 32.600 -0.133 0.000 1.387 256 M HN 0.048 nan 8.290 nan 0.000 0.420 257 I N 0.250 120.854 120.570 0.057 0.000 2.163 257 I HA -0.285 3.884 4.170 -0.000 0.000 0.240 257 I C 2.271 178.369 176.117 -0.031 0.000 1.081 257 I CA 1.403 62.741 61.300 0.063 0.000 1.353 257 I CB -0.376 37.596 38.000 -0.045 0.000 1.054 257 I HN 0.231 nan 8.210 nan 0.000 0.407 258 K N 0.951 121.296 120.400 -0.091 0.000 2.113 258 K HA -0.195 4.125 4.320 -0.000 0.000 0.208 258 K C 1.708 178.233 176.600 -0.125 0.000 1.047 258 K CA 1.441 57.664 56.287 -0.106 0.000 0.928 258 K CB -0.088 32.338 32.500 -0.123 0.000 0.716 258 K HN 0.301 nan 8.250 nan 0.000 0.446 259 K N 0.406 120.717 120.400 -0.147 0.000 2.404 259 K HA -0.001 4.318 4.320 -0.000 0.000 0.194 259 K C -0.493 176.000 176.600 -0.178 0.000 1.023 259 K CA 0.066 56.226 56.287 -0.211 0.000 1.094 259 K CB 0.461 32.845 32.500 -0.192 0.000 0.841 259 K HN 0.011 nan 8.250 nan 0.000 0.523 260 D N 0.459 120.835 120.400 -0.039 0.000 2.701 260 D HA -0.207 4.433 4.640 -0.000 0.000 0.235 260 D C 0.708 177.113 176.300 0.175 0.000 1.155 260 D CA 0.795 54.839 54.000 0.073 0.000 0.649 260 D CB -0.913 39.942 40.800 0.091 0.000 1.050 260 D HN 0.412 nan 8.370 nan 0.000 0.425 261 A N -0.396 122.486 122.820 0.104 0.000 1.968 261 A HA 0.178 4.497 4.320 -0.000 0.000 0.217 261 A C 1.304 178.895 177.584 0.013 0.000 1.169 261 A CA 1.267 53.379 52.037 0.124 0.000 0.638 261 A CB -0.037 19.012 19.000 0.083 0.000 0.812 261 A HN 0.619 nan 8.150 nan 0.000 0.446 262 I N -6.576 113.948 120.570 -0.077 0.000 3.145 262 I HA 0.510 4.679 4.170 -0.000 0.000 0.313 262 I C -0.592 175.460 176.117 -0.108 0.000 1.122 262 I CA -0.870 60.325 61.300 -0.176 0.000 0.987 262 I CB 1.508 39.261 38.000 -0.411 0.000 1.236 262 I HN -0.147 nan 8.210 nan 0.000 0.453 263 D N 1.633 121.966 120.400 -0.113 0.000 2.394 263 D HA 0.348 4.988 4.640 -0.000 0.000 0.226 263 D C 0.353 176.651 176.300 -0.004 0.000 0.990 263 D CA 1.186 55.170 54.000 -0.026 0.000 0.902 263 D CB 1.265 42.043 40.800 -0.037 0.000 1.038 263 D HN 0.370 nan 8.370 nan 0.000 0.499 264 I N 0.813 121.308 120.570 -0.125 0.000 2.436 264 I HA 0.247 4.417 4.170 -0.000 0.000 0.289 264 I C -0.929 175.083 176.117 -0.174 0.000 1.010 264 I CA -0.752 60.501 61.300 -0.079 0.000 1.098 264 I CB 2.002 39.881 38.000 -0.202 0.000 1.266 264 I HN -0.306 nan 8.210 nan 0.000 0.434 265 F N 4.162 124.058 119.950 -0.090 0.000 2.391 265 F HA 0.247 4.774 4.527 -0.001 0.000 0.359 265 F C 0.727 176.471 175.800 -0.094 0.000 1.122 265 F CA -0.405 57.536 58.000 -0.098 0.000 1.120 265 F CB 0.748 39.707 39.000 -0.069 0.000 1.142 265 F HN 0.467 nan 8.300 nan 0.000 0.483 266 N N 5.164 123.819 118.700 -0.074 0.000 2.415 266 N HA 0.406 5.146 4.740 -0.000 0.000 0.246 266 N C -1.063 174.482 175.510 0.059 0.000 1.078 266 N CA -0.194 52.803 53.050 -0.090 0.000 0.942 266 N CB 0.444 38.694 38.487 -0.396 0.000 1.140 266 N HN 0.500 nan 8.380 nan 0.000 0.501 267 I N 1.991 122.637 120.570 0.127 0.000 2.433 267 I HA 0.293 4.462 4.170 -0.000 0.000 0.292 267 I C -0.300 175.933 176.117 0.194 0.000 1.001 267 I CA -0.641 60.765 61.300 0.175 0.000 1.119 267 I CB 1.868 39.944 38.000 0.127 0.000 1.289 267 I HN 0.387 nan 8.210 nan 0.000 0.438 268 S N 6.231 122.084 115.700 0.256 0.000 2.575 268 S HA 0.445 4.915 4.470 -0.000 0.000 0.278 268 S C -2.121 172.542 174.600 0.105 0.000 1.139 268 S CA -1.311 56.997 58.200 0.179 0.000 0.954 268 S CB 1.896 65.240 63.200 0.240 0.000 1.054 268 S HN 0.266 nan 8.310 nan 0.000 0.483 269 P HA -0.160 nan 4.420 nan 0.000 0.217 269 P C 1.565 178.849 177.300 -0.028 0.000 1.158 269 P CA 0.979 64.076 63.100 -0.005 0.000 0.887 269 P CB 0.096 31.771 31.700 -0.041 0.000 0.792 270 V N -1.547 118.270 119.914 -0.162 0.000 2.392 270 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 270 V C 1.765 177.830 176.094 -0.048 0.000 1.059 270 V CA 1.916 64.070 62.300 -0.243 0.000 1.051 270 V CB -1.083 30.387 31.823 -0.588 0.000 0.658 270 V HN -0.057 nan 8.190 nan 0.000 0.455 271 F N -1.012 119.074 119.950 0.227 0.000 2.710 271 F HA 0.243 4.770 4.527 -0.000 0.000 0.298 271 F C 1.622 177.554 175.800 0.219 0.000 1.137 271 F CA 0.576 58.757 58.000 0.302 0.000 1.444 271 F CB -0.182 39.031 39.000 0.355 0.000 1.111 271 F HN 0.197 nan 8.300 nan 0.000 0.580 272 I N -0.996 119.744 120.570 0.282 0.000 4.082 272 I HA 0.393 4.563 4.170 -0.000 0.000 0.337 272 I C 1.429 177.573 176.117 0.046 0.000 1.352 272 I CA 0.364 61.754 61.300 0.150 0.000 1.097 272 I CB -0.073 38.018 38.000 0.152 0.000 1.048 272 I HN 0.139 nan 8.210 nan 0.000 0.393 273 G N 0.134 108.978 108.800 0.074 0.000 2.148 273 G HA2 0.193 4.152 3.960 -0.000 0.000 0.203 273 G HA3 0.193 4.152 3.960 -0.000 0.000 0.203 273 G C 0.737 175.655 174.900 0.031 0.000 0.993 273 G CA -0.239 44.883 45.100 0.037 0.000 0.661 273 G HN 1.303 nan 8.290 nan 0.000 0.518 274 G N -1.720 107.095 108.800 0.025 0.000 2.353 274 G HA2 0.208 4.168 3.960 -0.000 0.000 0.615 274 G HA3 0.208 4.168 3.960 -0.000 0.000 0.615 274 G C 0.638 175.525 174.900 -0.022 0.000 1.280 274 G CA -0.096 45.005 45.100 0.002 0.000 1.000 274 G HN 0.938 nan 8.290 nan 0.000 0.516 275 L N -0.056 121.108 121.223 -0.098 0.000 2.056 275 L HA -0.017 4.322 4.340 -0.000 0.000 0.207 275 L C 3.268 180.087 176.870 -0.085 0.000 1.078 275 L CA 2.188 56.913 54.840 -0.192 0.000 0.749 275 L CB -0.777 40.939 42.059 -0.572 0.000 0.901 275 L HN 0.743 nan 8.230 nan 0.000 0.433 276 T N -0.876 113.707 114.554 0.049 0.000 2.684 276 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 276 T C 2.144 176.899 174.700 0.092 0.000 1.036 276 T CA 1.834 64.007 62.100 0.122 0.000 1.148 276 T CB -0.130 68.847 68.868 0.180 0.000 0.863 276 T HN 0.255 nan 8.240 nan 0.000 0.436 277 S N 1.164 116.936 115.700 0.121 0.000 2.383 277 S HA 0.034 4.504 4.470 -0.000 0.000 0.227 277 S C 2.530 177.242 174.600 0.187 0.000 1.026 277 S CA 0.844 59.175 58.200 0.218 0.000 0.981 277 S CB -0.447 62.821 63.200 0.114 0.000 0.818 277 S HN 0.574 nan 8.310 nan 0.000 0.472 278 A N 1.794 124.654 122.820 0.068 0.000 1.930 278 A HA -0.073 4.246 4.320 -0.000 0.000 0.217 278 A C 2.046 179.576 177.584 -0.090 0.000 1.175 278 A CA 1.183 53.236 52.037 0.026 0.000 0.627 278 A CB -0.318 18.683 19.000 0.001 0.000 0.815 278 A HN 0.396 nan 8.150 nan 0.000 0.443 279 K N -0.041 120.247 120.400 -0.186 0.000 2.057 279 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 279 K C 2.022 178.237 176.600 -0.642 0.000 1.050 279 K CA 1.532 57.509 56.287 -0.517 0.000 0.935 279 K CB -0.188 32.029 32.500 -0.471 0.000 0.715 279 K HN 0.426 nan 8.250 nan 0.000 0.439 280 K N 0.631 120.874 120.400 -0.261 0.000 2.063 280 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 280 K C 2.231 178.712 176.600 -0.198 0.000 1.048 280 K CA 1.394 57.571 56.287 -0.183 0.000 0.928 280 K CB -0.180 32.252 32.500 -0.113 0.000 0.713 280 K HN 0.121 nan 8.250 nan 0.000 0.442 281 A N 1.449 124.225 122.820 -0.074 0.000 1.902 281 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 281 A C 2.366 179.886 177.584 -0.106 0.000 1.181 281 A CA 1.786 53.804 52.037 -0.032 0.000 0.623 281 A CB -0.642 18.448 19.000 0.149 0.000 0.818 281 A HN 0.337 nan 8.150 nan 0.000 0.443 282 A N -1.304 121.433 122.820 -0.138 0.000 1.930 282 A HA -0.026 4.293 4.320 -0.000 0.000 0.217 282 A C 2.062 179.638 177.584 -0.014 0.000 1.175 282 A CA 1.488 53.461 52.037 -0.108 0.000 0.627 282 A CB -0.705 18.207 19.000 -0.146 0.000 0.815 282 A HN 0.541 nan 8.150 nan 0.000 0.443 283 Y N -0.222 120.028 120.300 -0.082 0.000 2.314 283 Y HA 0.049 4.598 4.550 -0.001 0.000 0.293 283 Y C 2.879 178.694 175.900 -0.143 0.000 1.129 283 Y CA 0.026 58.068 58.100 -0.097 0.000 1.201 283 Y CB -1.193 37.217 38.460 -0.084 0.000 0.999 283 Y HN 0.332 nan 8.280 nan 0.000 0.541 284 A N 0.136 122.931 122.820 -0.042 0.000 1.898 284 A HA -0.065 4.255 4.320 -0.000 0.000 0.216 284 A C 2.531 179.981 177.584 -0.223 0.000 1.181 284 A CA 1.770 53.716 52.037 -0.152 0.000 0.620 284 A CB -1.057 17.805 19.000 -0.230 0.000 0.819 284 A HN 0.349 nan 8.150 nan 0.000 0.442 285 A N -0.366 122.283 122.820 -0.285 0.000 1.902 285 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 285 A C 2.038 179.501 177.584 -0.201 0.000 1.181 285 A CA 1.786 53.575 52.037 -0.413 0.000 0.623 285 A CB -0.552 18.199 19.000 -0.415 0.000 0.818 285 A HN 0.662 nan 8.150 nan 0.000 0.443 286 E N -0.180 119.969 120.200 -0.084 0.000 2.077 286 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 286 E C 1.838 178.403 176.600 -0.059 0.000 0.989 286 E CA 1.493 57.872 56.400 -0.035 0.000 0.800 286 E CB -0.131 29.584 29.700 0.024 0.000 0.746 286 E HN 0.317 nan 8.360 nan 0.000 0.452 287 V N 0.910 120.781 119.914 -0.072 0.000 2.490 287 V HA -0.212 3.908 4.120 -0.000 0.000 0.250 287 V C 2.077 178.122 176.094 -0.083 0.000 1.061 287 V CA 1.710 63.964 62.300 -0.077 0.000 1.064 287 V CB -0.404 31.370 31.823 -0.082 0.000 0.670 287 V HN 0.395 nan 8.190 nan 0.000 0.461 288 A N -1.445 121.307 122.820 -0.112 0.000 2.307 288 A HA 0.251 4.571 4.320 -0.000 0.000 0.218 288 A C 1.277 178.820 177.584 -0.069 0.000 1.228 288 A CA 0.675 52.650 52.037 -0.104 0.000 0.857 288 A CB -0.197 18.708 19.000 -0.158 0.000 0.897 288 A HN 0.493 nan 8.150 nan 0.000 0.495 289 S N -0.051 115.615 115.700 -0.056 0.000 3.641 289 S HA -0.114 4.355 4.470 -0.000 0.000 0.346 289 S C -0.014 174.585 174.600 -0.001 0.000 1.074 289 S CA 1.063 59.249 58.200 -0.023 0.000 1.026 289 S CB -1.046 62.147 63.200 -0.012 0.000 0.908 289 S HN 0.670 nan 8.310 nan 0.000 0.479 290 K N 1.509 121.896 120.400 -0.022 0.000 2.156 290 K HA 0.462 4.781 4.320 -0.000 0.000 0.254 290 K C -0.079 176.567 176.600 0.077 0.000 0.950 290 K CA -0.834 55.481 56.287 0.048 0.000 0.849 290 K CB 0.694 33.204 32.500 0.018 0.000 1.100 290 K HN 0.070 nan 8.250 nan 0.000 0.434 291 D N 0.753 121.242 120.400 0.149 0.000 2.339 291 D HA 0.265 4.905 4.640 -0.000 0.000 0.245 291 D C -0.235 176.170 176.300 0.176 0.000 1.115 291 D CA -0.202 53.895 54.000 0.161 0.000 0.917 291 D CB 1.151 42.073 40.800 0.203 0.000 1.192 291 D HN -0.029 nan 8.370 nan 0.000 0.428 292 V N 0.968 120.973 119.914 0.151 0.000 2.876 292 V HA 0.508 4.627 4.120 -0.000 0.000 0.312 292 V C -0.255 175.908 176.094 0.116 0.000 1.085 292 V CA -0.853 61.527 62.300 0.133 0.000 0.945 292 V CB 2.225 34.107 31.823 0.097 0.000 1.017 292 V HN 0.435 nan 8.190 nan 0.000 0.428 293 V N 2.210 122.172 119.914 0.080 0.000 2.789 293 V HA 0.709 4.829 4.120 -0.000 0.000 0.311 293 V C -0.849 175.285 176.094 0.067 0.000 1.073 293 V CA -1.054 61.286 62.300 0.066 0.000 0.921 293 V CB 1.829 33.663 31.823 0.019 0.000 1.009 293 V HN 0.685 nan 8.190 nan 0.000 0.426 294 L N 4.762 126.030 121.223 0.074 0.000 2.325 294 L HA 0.776 5.115 4.340 -0.000 0.000 0.284 294 L C 0.794 177.730 176.870 0.111 0.000 1.089 294 L CA 0.943 55.835 54.840 0.087 0.000 0.836 294 L CB 0.235 42.338 42.059 0.073 0.000 1.184 294 L HN 1.072 nan 8.230 nan 0.000 0.444 295 G N 2.879 111.778 108.800 0.164 0.000 2.525 295 G HA2 0.548 4.508 3.960 -0.000 0.000 0.287 295 G HA3 0.548 4.508 3.960 -0.000 0.000 0.287 295 G C -0.722 174.345 174.900 0.278 0.000 1.350 295 G CA 0.017 45.273 45.100 0.260 0.000 1.039 295 G HN 0.673 nan 8.290 nan 0.000 0.513 296 T N -3.371 111.422 114.554 0.398 0.000 2.786 296 T HA 0.444 4.794 4.350 -0.000 0.000 0.316 296 T C 0.057 174.968 174.700 0.351 0.000 1.503 296 T CA 0.349 62.601 62.100 0.253 0.000 1.019 296 T CB 1.601 70.565 68.868 0.160 0.000 1.415 296 T HN 0.548 nan 8.240 nan 0.000 0.496 297 T N 1.550 116.154 114.554 0.083 0.000 3.040 297 T HA 0.231 4.581 4.350 -0.000 0.000 0.266 297 T C -0.725 174.041 174.700 0.110 0.000 1.005 297 T CA 0.238 62.423 62.100 0.142 0.000 0.906 297 T CB -0.277 68.437 68.868 -0.255 0.000 1.082 297 T HN 0.655 nan 8.240 nan 0.000 0.531 298 Q N 2.465 122.317 119.800 0.087 0.000 2.373 298 Q HA -0.084 4.256 4.340 -0.000 0.000 0.333 298 Q C -0.512 175.639 176.000 0.251 0.000 1.359 298 Q CA 0.518 56.375 55.803 0.091 0.000 0.830 298 Q CB -1.311 27.407 28.738 -0.033 0.000 1.044 298 Q HN 0.777 nan 8.270 nan 0.000 0.328 299 E N 1.374 121.674 120.200 0.166 0.000 2.254 299 E HA 0.656 5.006 4.350 -0.000 0.000 0.258 299 E C 0.687 177.314 176.600 0.045 0.000 1.033 299 E CA -0.821 55.635 56.400 0.093 0.000 0.893 299 E CB 1.159 30.845 29.700 -0.025 0.000 1.204 299 E HN 0.381 nan 8.360 nan 0.000 0.425 300 L N 0.128 121.207 121.223 -0.240 0.000 2.600 300 L HA 0.117 4.456 4.340 -0.000 0.000 0.221 300 L C 1.817 178.643 176.870 -0.074 0.000 1.197 300 L CA -0.449 54.238 54.840 -0.254 0.000 0.838 300 L CB 0.030 41.804 42.059 -0.476 0.000 1.474 300 L HN 0.510 nan 8.230 nan 0.000 0.514 301 S N -0.506 115.167 115.700 -0.046 0.000 2.399 301 S HA -0.134 4.336 4.470 -0.000 0.000 0.231 301 S C 1.746 176.341 174.600 -0.008 0.000 1.022 301 S CA 0.825 59.028 58.200 0.005 0.000 0.983 301 S CB -0.105 63.106 63.200 0.018 0.000 0.803 301 S HN 0.426 nan 8.310 nan 0.000 0.480 302 V N 1.336 121.230 119.914 -0.032 0.000 2.307 302 V HA -0.123 3.997 4.120 -0.000 0.000 0.245 302 V C 2.602 178.690 176.094 -0.010 0.000 1.045 302 V CA 1.985 64.276 62.300 -0.014 0.000 1.024 302 V CB -1.366 30.444 31.823 -0.023 0.000 0.651 302 V HN 0.577 nan 8.190 nan 0.000 0.449 303 G N -0.760 108.019 108.800 -0.036 0.000 2.421 303 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 303 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 303 G C 1.675 176.567 174.900 -0.013 0.000 1.143 303 G CA 1.348 46.428 45.100 -0.034 0.000 0.784 303 G HN 0.472 nan 8.290 nan 0.000 0.541 304 T N 1.556 116.111 114.554 0.002 0.000 2.821 304 T HA 0.093 4.443 4.350 -0.000 0.000 0.267 304 T C 2.811 177.503 174.700 -0.014 0.000 1.046 304 T CA 1.238 63.351 62.100 0.022 0.000 1.139 304 T CB -0.238 68.676 68.868 0.076 0.000 0.871 304 T HN 0.346 nan 8.240 nan 0.000 0.454 305 A N 1.635 124.445 122.820 -0.016 0.000 1.877 305 A HA 0.148 4.468 4.320 -0.000 0.000 0.216 305 A C 2.661 180.249 177.584 0.006 0.000 1.186 305 A CA 1.824 53.832 52.037 -0.049 0.000 0.620 305 A CB -1.185 17.825 19.000 0.017 0.000 0.822 305 A HN 0.493 nan 8.150 nan 0.000 0.443 306 A N 0.750 123.614 122.820 0.072 0.000 1.865 306 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 306 A C 2.348 179.968 177.584 0.061 0.000 1.191 306 A CA 2.445 54.544 52.037 0.104 0.000 0.623 306 A CB -0.764 18.252 19.000 0.027 0.000 0.826 306 A HN 0.823 nan 8.150 nan 0.000 0.444 307 M N -1.383 118.225 119.600 0.013 0.000 2.296 307 M HA 0.078 4.558 4.480 -0.000 0.000 0.265 307 M C 2.113 178.415 176.300 0.002 0.000 1.064 307 M CA 1.690 56.995 55.300 0.008 0.000 1.109 307 M CB -0.707 31.897 32.600 0.008 0.000 1.396 307 M HN 0.260 nan 8.290 nan 0.000 0.430 308 A N 0.927 123.720 122.820 -0.045 0.000 1.877 308 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 308 A C 1.743 179.276 177.584 -0.084 0.000 1.186 308 A CA 2.025 54.000 52.037 -0.103 0.000 0.620 308 A CB -1.395 17.482 19.000 -0.206 0.000 0.822 308 A HN 0.729 nan 8.150 nan 0.000 0.443 309 H N -0.886 118.191 119.070 0.011 0.000 2.321 309 H HA -0.045 4.510 4.556 -0.001 0.000 0.300 309 H C 2.065 177.406 175.328 0.022 0.000 1.087 309 H CA 1.487 57.550 56.048 0.025 0.000 1.319 309 H CB -0.090 29.695 29.762 0.038 0.000 1.379 309 H HN 0.366 nan 8.280 nan 0.000 0.501 310 L N 0.085 121.385 121.223 0.127 0.000 1.994 310 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 310 L C 2.560 179.462 176.870 0.052 0.000 1.071 310 L CA 1.659 56.535 54.840 0.061 0.000 0.745 310 L CB -0.835 41.230 42.059 0.010 0.000 0.892 310 L HN 0.473 nan 8.230 nan 0.000 0.431 311 G N -0.916 107.908 108.800 0.040 0.000 2.469 311 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.220 311 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.220 311 G C 1.435 176.358 174.900 0.038 0.000 1.136 311 G CA 1.015 46.136 45.100 0.036 0.000 0.759 311 G HN 0.546 nan 8.290 nan 0.000 0.562 312 C N 1.229 120.551 119.300 0.036 0.000 2.539 312 C HA 0.209 4.668 4.460 -0.000 0.000 0.271 312 C C 3.030 178.053 174.990 0.056 0.000 1.412 312 C CA 0.816 59.855 59.018 0.035 0.000 1.729 312 C CB -0.876 26.878 27.740 0.025 0.000 1.739 312 C HN 0.592 nan 8.230 nan 0.000 0.570 313 S N -0.634 115.109 115.700 0.073 0.000 2.502 313 S HA 0.255 4.725 4.470 -0.000 0.000 0.215 313 S C 0.332 174.985 174.600 0.089 0.000 1.009 313 S CA 0.001 58.252 58.200 0.085 0.000 0.908 313 S CB -0.229 63.033 63.200 0.105 0.000 0.801 313 S HN 0.531 nan 8.310 nan 0.000 0.505 314 L N 2.726 123.997 121.223 0.081 0.000 2.371 314 L HA 0.336 4.676 4.340 -0.000 0.000 0.272 314 L C 1.662 178.573 176.870 0.068 0.000 1.124 314 L CA -0.082 54.812 54.840 0.091 0.000 0.816 314 L CB 1.123 43.228 42.059 0.077 0.000 1.129 314 L HN 0.348 nan 8.230 nan 0.000 0.448 315 T N -2.981 111.613 114.554 0.067 0.000 3.081 315 T HA -0.009 4.340 4.350 -0.000 0.000 0.250 315 T C 0.884 175.608 174.700 0.040 0.000 1.100 315 T CA 0.024 62.149 62.100 0.042 0.000 1.038 315 T CB -0.245 68.640 68.868 0.028 0.000 0.962 315 T HN 0.669 nan 8.240 nan 0.000 0.516 316 N N 1.264 119.997 118.700 0.054 0.000 2.380 316 N HA 0.221 4.961 4.740 -0.000 0.000 0.255 316 N C -0.462 175.094 175.510 0.077 0.000 1.158 316 N CA -0.565 52.519 53.050 0.057 0.000 0.878 316 N CB -0.274 38.245 38.487 0.054 0.000 1.138 316 N HN 0.446 nan 8.380 nan 0.000 0.509 317 I N 0.877 121.488 120.570 0.068 0.000 2.337 317 I HA 0.236 4.405 4.170 -0.000 0.000 0.285 317 I C -0.128 176.021 176.117 0.053 0.000 1.041 317 I CA -0.395 60.955 61.300 0.084 0.000 1.199 317 I CB 0.645 38.687 38.000 0.070 0.000 1.370 317 I HN 0.015 nan 8.210 nan 0.000 0.470 318 N N 4.916 123.644 118.700 0.048 0.000 2.365 318 N HA 0.236 4.976 4.740 -0.000 0.000 0.257 318 N C -0.594 174.689 175.510 -0.377 0.000 1.287 318 N CA -0.261 52.715 53.050 -0.122 0.000 0.882 318 N CB 0.570 38.963 38.487 -0.157 0.000 1.250 318 N HN 0.585 nan 8.380 nan 0.000 0.507 319 H N -1.323 117.757 119.070 0.017 0.000 2.977 319 H HA 0.355 4.911 4.556 -0.000 0.000 0.350 319 H C -0.302 175.025 175.328 -0.002 0.000 1.238 319 H CA -0.431 55.621 56.048 0.006 0.000 1.124 319 H CB 0.945 30.709 29.762 0.003 0.000 1.866 319 H HN -0.224 nan 8.280 nan 0.000 0.550 320 T N 1.276 115.901 114.554 0.117 0.000 2.901 320 T HA 0.276 4.625 4.350 -0.000 0.000 0.301 320 T C 0.212 174.938 174.700 0.043 0.000 1.012 320 T CA -0.194 61.928 62.100 0.037 0.000 1.135 320 T CB 0.439 69.307 68.868 -0.001 0.000 0.936 320 T HN 0.425 nan 8.240 nan 0.000 0.539 321 S N 1.105 116.824 115.700 0.033 0.000 2.719 321 S HA 0.331 4.800 4.470 -0.000 0.000 0.285 321 S C 0.568 175.191 174.600 0.038 0.000 1.137 321 S CA -0.912 57.315 58.200 0.045 0.000 1.012 321 S CB 0.839 64.075 63.200 0.059 0.000 1.134 321 S HN 0.725 nan 8.310 nan 0.000 0.544 322 D N 0.207 120.642 120.400 0.059 0.000 2.454 322 D HA 0.145 4.784 4.640 -0.000 0.000 0.214 322 D C -2.302 174.035 176.300 0.061 0.000 1.088 322 D CA 0.038 54.068 54.000 0.050 0.000 0.855 322 D CB -0.870 39.975 40.800 0.075 0.000 1.025 322 D HN 0.311 nan 8.370 nan 0.000 0.502 323 P HA 0.022 nan 4.420 nan 0.000 0.264 323 P C 0.306 177.716 177.300 0.184 0.000 1.236 323 P CA 0.623 63.800 63.100 0.128 0.000 0.811 323 P CB 0.192 31.974 31.700 0.136 0.000 0.840 324 T N -0.960 113.607 114.554 0.022 0.000 3.393 324 T HA 0.256 4.606 4.350 -0.000 0.000 0.298 324 T C 1.673 176.268 174.700 -0.175 0.000 1.004 324 T CA 0.135 62.130 62.100 -0.174 0.000 0.956 324 T CB -0.165 68.466 68.868 -0.395 0.000 1.182 324 T HN 0.247 nan 8.240 nan 0.000 0.497 325 G N 3.192 111.991 108.800 -0.002 0.000 2.599 325 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 325 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 325 G C -0.718 174.238 174.900 0.093 0.000 1.193 325 G CA 1.012 46.130 45.100 0.030 0.000 0.778 325 G HN 0.471 nan 8.290 nan 0.000 0.589 326 P HA 0.003 nan 4.420 nan 0.000 0.226 326 P C 1.491 178.871 177.300 0.134 0.000 1.146 326 P CA 0.882 64.114 63.100 0.220 0.000 0.773 326 P CB 0.178 32.063 31.700 0.308 0.000 0.772 327 E N -1.450 118.737 120.200 -0.022 0.000 2.452 327 E HA 0.136 4.485 4.350 -0.000 0.000 0.197 327 E C 1.679 178.315 176.600 0.060 0.000 1.022 327 E CA 0.416 56.810 56.400 -0.010 0.000 0.890 327 E CB -0.026 29.554 29.700 -0.200 0.000 0.918 327 E HN 0.361 nan 8.360 nan 0.000 0.496 328 L N -0.570 120.582 121.223 -0.118 0.000 2.408 328 L HA 0.107 4.446 4.340 -0.000 0.000 0.215 328 L C 0.268 176.909 176.870 -0.382 0.000 1.081 328 L CA 0.161 54.868 54.840 -0.222 0.000 0.840 328 L CB 0.078 41.837 42.059 -0.499 0.000 1.002 328 L HN -0.023 nan 8.230 nan 0.000 0.468 329 Y N -0.042 120.151 120.300 -0.178 0.000 2.304 329 Y HA 0.076 4.626 4.550 -0.001 0.000 0.328 329 Y C 1.323 176.954 175.900 -0.450 0.000 1.123 329 Y CA -0.573 57.357 58.100 -0.283 0.000 1.218 329 Y CB 0.923 39.271 38.460 -0.187 0.000 1.207 329 Y HN -0.200 nan 8.280 nan 0.000 0.495 330 V N 0.378 120.086 119.914 -0.343 0.000 2.515 330 V HA 0.167 4.287 4.120 -0.000 0.000 0.250 330 V C 0.791 176.874 176.094 -0.019 0.000 1.058 330 V CA 1.599 63.754 62.300 -0.242 0.000 1.064 330 V CB -0.893 30.883 31.823 -0.078 0.000 0.675 330 V HN 0.758 nan 8.190 nan 0.000 0.461 331 G N -1.528 107.196 108.800 -0.127 0.000 3.015 331 G HA2 0.647 4.607 3.960 -0.000 0.000 0.281 331 G HA3 0.647 4.607 3.960 -0.000 0.000 0.281 331 G C -1.923 172.839 174.900 -0.230 0.000 1.386 331 G CA -0.058 44.955 45.100 -0.145 0.000 0.959 331 G HN 0.251 nan 8.290 nan 0.000 0.522 332 D N -2.458 117.864 120.400 -0.129 0.000 2.768 332 D HA 0.346 4.986 4.640 -0.000 0.000 0.327 332 D C 0.188 176.486 176.300 -0.003 0.000 1.302 332 D CA -0.018 53.907 54.000 -0.125 0.000 0.897 332 D CB 1.829 42.608 40.800 -0.034 0.000 1.420 332 D HN 0.716 nan 8.370 nan 0.000 0.494 333 V N -0.734 119.167 119.914 -0.022 0.000 3.070 333 V HA 0.401 4.520 4.120 -0.000 0.000 0.345 333 V C 0.284 176.387 176.094 0.014 0.000 1.403 333 V CA -0.178 62.138 62.300 0.027 0.000 1.155 333 V CB 0.117 31.937 31.823 -0.005 0.000 1.140 333 V HN 0.349 nan 8.190 nan 0.000 0.505 334 V N -3.041 116.883 119.914 0.017 0.000 3.019 334 V HA 0.677 4.797 4.120 -0.000 0.000 0.317 334 V C 1.245 177.357 176.094 0.029 0.000 1.094 334 V CA -0.710 61.601 62.300 0.018 0.000 1.000 334 V CB 2.050 33.882 31.823 0.014 0.000 1.060 334 V HN 0.016 nan 8.190 nan 0.000 0.443 335 K N 0.728 121.143 120.400 0.024 0.000 2.057 335 K HA 0.107 4.427 4.320 -0.000 0.000 0.206 335 K C 0.179 176.796 176.600 0.030 0.000 1.050 335 K CA 1.247 57.549 56.287 0.025 0.000 0.935 335 K CB -0.313 32.199 32.500 0.020 0.000 0.715 335 K HN 0.764 nan 8.250 nan 0.000 0.439 336 N N 1.230 119.947 118.700 0.029 0.000 2.480 336 N HA 0.183 4.922 4.740 -0.000 0.000 0.289 336 N C -0.759 174.773 175.510 0.037 0.000 1.073 336 N CA -0.348 52.721 53.050 0.032 0.000 0.885 336 N CB 1.988 40.489 38.487 0.022 0.000 1.421 336 N HN -0.034 nan 8.380 nan 0.000 0.503 337 R N -0.054 120.477 120.500 0.053 0.000 2.738 337 R HA 0.223 4.563 4.340 -0.000 0.000 0.268 337 R C 0.713 177.050 176.300 0.063 0.000 1.062 337 R CA -0.594 55.547 56.100 0.069 0.000 1.158 337 R CB 0.513 30.876 30.300 0.106 0.000 1.046 337 R HN 0.371 nan 8.270 nan 0.000 0.493 338 V N -0.940 119.010 119.914 0.060 0.000 2.999 338 V HA 0.102 4.222 4.120 -0.000 0.000 0.307 338 V C 0.534 176.629 176.094 0.001 0.000 1.084 338 V CA -0.489 61.809 62.300 -0.003 0.000 1.155 338 V CB 0.855 32.642 31.823 -0.060 0.000 0.975 338 V HN 0.904 nan 8.190 nan 0.000 0.490 339 T N 2.218 116.732 114.554 -0.067 0.000 2.799 339 T HA 0.611 4.961 4.350 -0.000 0.000 0.286 339 T C -0.926 173.727 174.700 -0.079 0.000 0.973 339 T CA -0.343 61.741 62.100 -0.026 0.000 1.035 339 T CB 0.578 69.400 68.868 -0.075 0.000 0.932 339 T HN 0.641 nan 8.240 nan 0.000 0.469 340 Y N 1.629 122.016 120.300 0.144 0.000 2.364 340 Y HA 0.681 5.231 4.550 -0.000 0.000 0.340 340 Y C 0.174 176.118 175.900 0.074 0.000 0.975 340 Y CA -0.952 57.242 58.100 0.157 0.000 1.089 340 Y CB 2.344 40.901 38.460 0.161 0.000 1.192 340 Y HN 0.680 nan 8.280 nan 0.000 0.454 341 K N 2.251 122.811 120.400 0.267 0.000 2.553 341 K HA 0.373 4.692 4.320 -0.000 0.000 0.250 341 K C -1.211 175.478 176.600 0.147 0.000 0.953 341 K CA -0.603 55.774 56.287 0.150 0.000 0.800 341 K CB 0.888 33.482 32.500 0.157 0.000 1.243 341 K HN 0.526 nan 8.250 nan 0.000 0.435 342 D N 3.500 123.881 120.400 -0.031 0.000 2.772 342 D HA -0.168 4.472 4.640 -0.000 0.000 0.233 342 D C 0.563 176.797 176.300 -0.109 0.000 1.143 342 D CA 2.257 56.244 54.000 -0.022 0.000 0.700 342 D CB -1.179 39.713 40.800 0.153 0.000 1.076 342 D HN 1.071 nan 8.370 nan 0.000 0.430 343 G N -1.441 107.134 108.800 -0.374 0.000 2.143 343 G HA2 -0.346 3.613 3.960 -0.000 0.000 0.248 343 G HA3 -0.346 3.613 3.960 -0.000 0.000 0.248 343 G C -0.091 174.645 174.900 -0.274 0.000 0.991 343 G CA 0.407 45.284 45.100 -0.372 0.000 0.689 343 G HN 0.472 nan 8.290 nan 0.000 0.522 344 Y N -1.485 118.805 120.300 -0.016 0.000 2.429 344 Y HA 0.658 5.208 4.550 -0.000 0.000 0.342 344 Y C 0.180 176.059 175.900 -0.035 0.000 1.004 344 Y CA -1.288 56.774 58.100 -0.064 0.000 1.075 344 Y CB 1.885 40.196 38.460 -0.249 0.000 1.214 344 Y HN 0.209 nan 8.280 nan 0.000 0.455 345 L N 4.089 125.331 121.223 0.031 0.000 2.264 345 L HA 0.479 4.819 4.340 -0.000 0.000 0.289 345 L C -1.680 175.056 176.870 -0.223 0.000 1.044 345 L CA -0.747 53.960 54.840 -0.222 0.000 0.807 345 L CB -0.076 41.878 42.059 -0.175 0.000 1.192 345 L HN 0.479 nan 8.230 nan 0.000 0.425 346 Y N 3.919 124.093 120.300 -0.210 0.000 2.308 346 Y HA 0.634 5.184 4.550 -0.000 0.000 0.329 346 Y C 0.863 176.658 175.900 -0.174 0.000 1.111 346 Y CA -0.185 57.830 58.100 -0.143 0.000 1.179 346 Y CB 1.436 39.825 38.460 -0.120 0.000 1.201 346 Y HN 0.824 nan 8.280 nan 0.000 0.483 347 A N 5.592 128.390 122.820 -0.037 0.000 2.407 347 A HA 0.404 4.724 4.320 -0.000 0.000 0.248 347 A C -2.386 175.135 177.584 -0.104 0.000 1.082 347 A CA -1.396 50.548 52.037 -0.155 0.000 0.785 347 A CB -0.295 18.629 19.000 -0.127 0.000 1.020 347 A HN 0.517 nan 8.150 nan 0.000 0.489 348 P HA 0.022 nan 4.420 nan 0.000 0.269 348 P C -0.353 176.990 177.300 0.072 0.000 1.217 348 P CA -0.196 62.881 63.100 -0.039 0.000 0.783 348 P CB 0.372 32.069 31.700 -0.005 0.000 0.898 349 D N 1.440 121.879 120.400 0.066 0.000 2.662 349 D HA -0.128 4.512 4.640 -0.000 0.000 0.237 349 D C 1.189 177.552 176.300 0.105 0.000 1.154 349 D CA 0.548 54.588 54.000 0.068 0.000 0.861 349 D CB 0.302 41.128 40.800 0.043 0.000 1.146 349 D HN 0.254 nan 8.370 nan 0.000 0.518 350 R N 2.237 122.796 120.500 0.099 0.000 2.237 350 R HA -0.061 4.279 4.340 -0.000 0.000 0.219 350 R C 1.433 177.773 176.300 0.067 0.000 1.080 350 R CA 0.759 56.920 56.100 0.103 0.000 0.995 350 R CB 0.211 30.564 30.300 0.089 0.000 0.875 350 R HN 0.255 nan 8.270 nan 0.000 0.462 351 S N -0.469 115.262 115.700 0.052 0.000 2.528 351 S HA 0.085 4.555 4.470 -0.000 0.000 0.219 351 S C 0.136 174.755 174.600 0.031 0.000 0.985 351 S CA -0.016 58.205 58.200 0.035 0.000 0.914 351 S CB 0.658 63.873 63.200 0.026 0.000 0.776 351 S HN -0.006 nan 8.310 nan 0.000 0.526 352 V N 4.649 124.588 119.914 0.042 0.000 2.385 352 V HA 0.171 4.291 4.120 -0.000 0.000 0.269 352 V C 0.351 176.464 176.094 0.032 0.000 1.043 352 V CA -1.006 61.316 62.300 0.037 0.000 0.906 352 V CB 0.677 32.529 31.823 0.047 0.000 0.995 352 V HN 0.377 nan 8.190 nan 0.000 0.467 353 K N 4.391 124.800 120.400 0.015 0.000 2.414 353 K HA 0.536 4.855 4.320 -0.000 0.000 0.272 353 K C 0.642 177.241 176.600 -0.001 0.000 0.993 353 K CA 0.487 56.773 56.287 -0.001 0.000 0.964 353 K CB 0.381 32.877 32.500 -0.008 0.000 0.925 353 K HN 1.131 nan 8.250 nan 0.000 0.487 354 G N 1.229 110.013 108.800 -0.027 0.000 2.527 354 G HA2 -0.277 3.682 3.960 -0.000 0.000 0.227 354 G HA3 -0.277 3.682 3.960 -0.000 0.000 0.227 354 G C 0.124 175.013 174.900 -0.018 0.000 1.291 354 G CA -0.118 44.968 45.100 -0.024 0.000 0.904 354 G HN 0.445 nan 8.290 nan 0.000 0.577 355 L N 2.051 123.298 121.223 0.039 0.000 2.275 355 L HA 0.332 4.672 4.340 -0.000 0.000 0.215 355 L C 2.728 179.755 176.870 0.262 0.000 1.119 355 L CA 2.663 57.591 54.840 0.146 0.000 0.790 355 L CB -0.901 41.236 42.059 0.129 0.000 0.919 355 L HN 2.431 nan 8.230 nan 0.000 0.443 356 G N -1.281 107.603 108.800 0.139 0.000 2.131 356 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.223 356 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.223 356 G C 0.248 175.195 174.900 0.078 0.000 0.990 356 G CA 0.086 45.259 45.100 0.122 0.000 0.671 356 G HN 0.121 nan 8.290 nan 0.000 0.521 357 I N -0.089 120.521 120.570 0.067 0.000 2.934 357 I HA 0.586 4.755 4.170 -0.000 0.000 0.306 357 I C -0.176 175.961 176.117 0.034 0.000 1.110 357 I CA -1.138 60.188 61.300 0.043 0.000 1.019 357 I CB 1.959 39.983 38.000 0.039 0.000 1.227 357 I HN 0.155 nan 8.210 nan 0.000 0.434 358 E N 3.723 123.938 120.200 0.026 0.000 2.256 358 E HA 0.497 4.847 4.350 -0.000 0.000 0.268 358 E C -1.110 175.499 176.600 0.016 0.000 0.877 358 E CA -0.768 55.645 56.400 0.022 0.000 0.757 358 E CB 2.978 32.690 29.700 0.021 0.000 1.183 358 E HN 0.350 nan 8.360 nan 0.000 0.418 359 L N 2.125 123.355 121.223 0.012 0.000 2.439 359 L HA 0.126 4.465 4.340 -0.000 0.000 0.269 359 L C 0.378 177.248 176.870 0.000 0.000 1.179 359 L CA 0.160 55.001 54.840 0.002 0.000 0.828 359 L CB 0.306 42.361 42.059 -0.007 0.000 1.106 359 L HN 0.529 nan 8.230 nan 0.000 0.467 360 D N 2.630 123.029 120.400 -0.001 0.000 2.460 360 D HA 0.046 4.686 4.640 -0.000 0.000 0.232 360 D C 0.757 177.047 176.300 -0.017 0.000 1.079 360 D CA -0.347 53.653 54.000 -0.000 0.000 0.864 360 D CB 1.208 42.016 40.800 0.014 0.000 1.048 360 D HN 0.451 nan 8.370 nan 0.000 0.523 361 E N 1.468 121.652 120.200 -0.028 0.000 2.171 361 E HA -0.184 4.166 4.350 -0.000 0.000 0.197 361 E C 1.824 178.396 176.600 -0.047 0.000 0.997 361 E CA 1.070 57.441 56.400 -0.049 0.000 0.810 361 E CB -0.030 29.647 29.700 -0.039 0.000 0.738 361 E HN 0.609 nan 8.360 nan 0.000 0.467 362 S N 0.306 115.986 115.700 -0.033 0.000 2.402 362 S HA -0.050 4.420 4.470 -0.000 0.000 0.229 362 S C 2.186 176.752 174.600 -0.057 0.000 1.021 362 S CA 0.581 58.756 58.200 -0.042 0.000 0.974 362 S CB -0.420 62.760 63.200 -0.033 0.000 0.800 362 S HN 0.180 nan 8.310 nan 0.000 0.484 363 L N 0.416 121.622 121.223 -0.028 0.000 2.131 363 L HA 0.141 4.481 4.340 -0.000 0.000 0.206 363 L C 2.643 179.532 176.870 0.031 0.000 1.087 363 L CA 0.688 55.528 54.840 0.001 0.000 0.767 363 L CB -0.507 41.609 42.059 0.094 0.000 0.917 363 L HN 0.299 nan 8.230 nan 0.000 0.441 364 L N -0.170 121.052 121.223 -0.001 0.000 2.079 364 L HA -0.226 4.113 4.340 -0.000 0.000 0.210 364 L C 2.785 179.637 176.870 -0.029 0.000 1.081 364 L CA 1.336 56.162 54.840 -0.024 0.000 0.752 364 L CB -0.407 41.572 42.059 -0.134 0.000 0.896 364 L HN 0.272 nan 8.230 nan 0.000 0.433 365 A N -0.379 122.407 122.820 -0.057 0.000 1.897 365 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 365 A C 2.342 179.880 177.584 -0.076 0.000 1.181 365 A CA 1.601 53.608 52.037 -0.051 0.000 0.620 365 A CB -0.365 18.604 19.000 -0.052 0.000 0.821 365 A HN 0.325 nan 8.150 nan 0.000 0.443 366 K N -1.526 118.784 120.400 -0.151 0.000 2.063 366 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 366 K C 0.933 177.321 176.600 -0.353 0.000 1.048 366 K CA 1.738 57.841 56.287 -0.307 0.000 0.928 366 K CB -0.273 31.926 32.500 -0.502 0.000 0.713 366 K HN 0.514 nan 8.250 nan 0.000 0.442 367 Y N 1.157 121.447 120.300 -0.016 0.000 2.493 367 Y HA 0.186 4.736 4.550 -0.001 0.000 0.275 367 Y C 0.507 176.400 175.900 -0.011 0.000 1.183 367 Y CA -0.272 57.819 58.100 -0.015 0.000 1.258 367 Y CB -0.022 38.424 38.460 -0.024 0.000 1.108 367 Y HN 0.155 nan 8.280 nan 0.000 0.521 368 Q N 1.894 121.746 119.800 0.087 0.000 2.361 368 Q HA 0.316 4.656 4.340 -0.000 0.000 0.276 368 Q C -0.542 175.489 176.000 0.051 0.000 1.022 368 Q CA -0.061 55.783 55.803 0.069 0.000 0.898 368 Q CB 0.870 29.638 28.738 0.049 0.000 1.246 368 Q HN 0.214 nan 8.270 nan 0.000 0.410 369 V N 1.737 121.673 119.914 0.037 0.000 2.914 369 V HA 0.453 4.573 4.120 -0.000 0.000 0.314 369 V C -1.956 174.137 176.094 -0.001 0.000 1.084 369 V CA -1.588 60.718 62.300 0.011 0.000 0.963 369 V CB 1.306 33.122 31.823 -0.012 0.000 1.025 369 V HN 0.797 nan 8.190 nan 0.000 0.432 370 P HA -0.042 nan 4.420 nan 0.000 0.218 370 P C -0.194 177.089 177.300 -0.028 0.000 1.149 370 P CA 1.755 64.856 63.100 0.002 0.000 0.817 370 P CB 0.056 31.762 31.700 0.011 0.000 0.785 371 D N -2.357 118.006 120.400 -0.062 0.000 2.970 371 D HA 0.144 4.783 4.640 -0.000 0.000 0.344 371 D C 0.014 176.220 176.300 -0.157 0.000 1.365 371 D CA -0.752 53.179 54.000 -0.114 0.000 0.910 371 D CB -0.112 40.638 40.800 -0.083 0.000 1.445 371 D HN -0.162 nan 8.370 nan 0.000 0.532 372 L N 0.590 121.686 121.223 -0.212 0.000 2.872 372 L HA 0.308 4.648 4.340 -0.000 0.000 0.245 372 L C 0.448 177.132 176.870 -0.311 0.000 1.211 372 L CA -0.388 54.273 54.840 -0.299 0.000 1.013 372 L CB -0.208 41.596 42.059 -0.426 0.000 1.326 372 L HN 0.459 nan 8.230 nan 0.000 0.525 373 S N -1.149 114.443 115.700 -0.180 0.000 2.566 373 S HA 0.069 4.538 4.470 -0.000 0.000 0.280 373 S C -0.481 174.026 174.600 -0.155 0.000 1.343 373 S CA -0.493 57.649 58.200 -0.097 0.000 1.036 373 S CB 0.441 63.637 63.200 -0.006 0.000 0.866 373 S HN 0.175 nan 8.310 nan 0.000 0.526 374 W N 0.888 122.175 121.300 -0.023 0.000 2.237 374 W HA 0.490 5.150 4.660 -0.000 0.000 0.335 374 W C 0.913 177.400 176.519 -0.053 0.000 1.230 374 W CA -0.240 57.080 57.345 -0.042 0.000 1.253 374 W CB 0.581 30.022 29.460 -0.033 0.000 1.129 374 W HN 0.688 nan 8.180 nan 0.000 0.590 375 D N 0.186 120.712 120.400 0.210 0.000 2.592 375 D HA 0.190 4.830 4.640 -0.000 0.000 0.259 375 D C -0.782 175.567 176.300 0.081 0.000 1.144 375 D CA -0.685 53.365 54.000 0.083 0.000 1.080 375 D CB 1.073 41.872 40.800 -0.002 0.000 1.225 375 D HN 0.377 nan 8.370 nan 0.000 0.619 376 N N -0.175 118.534 118.700 0.016 0.000 2.447 376 N HA 0.241 4.980 4.740 -0.000 0.000 0.263 376 N C -0.634 174.854 175.510 -0.036 0.000 1.226 376 N CA 0.111 53.154 53.050 -0.010 0.000 0.906 376 N CB 1.225 39.699 38.487 -0.021 0.000 1.060 376 N HN 0.059 nan 8.380 nan 0.000 0.468 377 V N 1.681 121.566 119.914 -0.048 0.000 3.036 377 V HA 0.300 4.420 4.120 -0.000 0.000 0.288 377 V C -0.317 175.730 176.094 -0.080 0.000 1.407 377 V CA -0.613 61.647 62.300 -0.066 0.000 0.983 377 V CB 2.086 33.877 31.823 -0.053 0.000 1.128 377 V HN 0.797 nan 8.190 nan 0.000 0.439 378 T N 2.477 117.002 114.554 -0.048 0.000 2.912 378 T HA 0.525 4.875 4.350 -0.000 0.000 0.280 378 T C 1.059 175.722 174.700 -0.061 0.000 0.989 378 T CA 0.162 62.232 62.100 -0.051 0.000 0.995 378 T CB 1.599 70.469 68.868 0.003 0.000 1.077 378 T HN 0.622 nan 8.240 nan 0.000 0.531 379 V N 0.959 120.808 119.914 -0.107 0.000 2.343 379 V HA -0.152 3.967 4.120 -0.000 0.000 0.247 379 V C 2.523 178.574 176.094 -0.072 0.000 1.051 379 V CA 2.042 64.265 62.300 -0.129 0.000 1.036 379 V CB -1.289 30.419 31.823 -0.192 0.000 0.654 379 V HN 1.000 nan 8.190 nan 0.000 0.451 380 H N -0.423 118.625 119.070 -0.037 0.000 2.352 380 H HA -0.192 4.364 4.556 -0.001 0.000 0.299 380 H C 2.534 177.831 175.328 -0.052 0.000 1.097 380 H CA 1.815 57.838 56.048 -0.042 0.000 1.311 380 H CB 0.098 29.837 29.762 -0.038 0.000 1.377 380 H HN 0.488 nan 8.280 nan 0.000 0.504 381 Q N 0.086 119.947 119.800 0.101 0.000 2.167 381 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 381 Q C 2.265 178.348 176.000 0.139 0.000 0.970 381 Q CA 0.886 56.738 55.803 0.082 0.000 0.855 381 Q CB 0.125 28.915 28.738 0.087 0.000 0.911 381 Q HN 0.509 nan 8.270 nan 0.000 0.438 382 L N 0.793 122.081 121.223 0.109 0.000 2.109 382 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 382 L C 2.585 179.429 176.870 -0.043 0.000 1.086 382 L CA 1.162 56.053 54.840 0.086 0.000 0.760 382 L CB -0.401 41.671 42.059 0.022 0.000 0.910 382 L HN 0.358 nan 8.230 nan 0.000 0.437 383 Q N -1.212 118.578 119.800 -0.017 0.000 2.331 383 Q HA -0.100 4.240 4.340 -0.000 0.000 0.203 383 Q C 0.581 176.509 176.000 -0.119 0.000 0.944 383 Q CA 1.012 56.807 55.803 -0.014 0.000 0.892 383 Q CB 0.035 28.804 28.738 0.051 0.000 0.983 383 Q HN 0.391 nan 8.270 nan 0.000 0.482 384 D N 0.387 120.694 120.400 -0.156 0.000 2.379 384 D HA 0.067 4.707 4.640 -0.000 0.000 0.208 384 D C -0.144 175.942 176.300 -0.357 0.000 1.065 384 D CA 0.015 53.849 54.000 -0.277 0.000 0.848 384 D CB 0.486 41.146 40.800 -0.233 0.000 0.949 384 D HN 0.062 nan 8.370 nan 0.000 0.509 385 R N 0.571 120.859 120.500 -0.354 0.000 3.531 385 R HA -0.119 4.221 4.340 -0.000 0.000 0.280 385 R C 0.232 176.354 176.300 -0.295 0.000 1.130 385 R CA 0.740 56.512 56.100 -0.547 0.000 0.757 385 R CB -3.396 26.601 30.300 -0.505 0.000 1.218 385 R HN 0.412 nan 8.270 nan 0.000 0.454 386 T N -3.385 111.029 114.554 -0.234 0.000 2.937 386 T HA 0.941 5.291 4.350 -0.000 0.000 0.283 386 T C 0.305 175.009 174.700 0.007 0.000 1.012 386 T CA -0.149 61.725 62.100 -0.376 0.000 0.997 386 T CB 2.842 71.350 68.868 -0.599 0.000 1.136 386 T HN 0.529 nan 8.240 nan 0.000 0.551 387 A N 0.000 122.784 122.820 -0.061 0.000 2.254 387 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 387 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 387 A CB 0.000 19.006 19.000 0.010 0.000 0.831 387 A HN 0.000 nan 8.150 nan 0.000 0.486