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 1i48_1_K DATA FIRST_RESID 50 DATA SEQUENCE YASFLNSDGS VAIHAGERLG RGIVTDAITT PVVNTSAYFF NKTSELIDFK DATA SEQUENCE EKRRASFEYG RYGNPTTVVL EEKISALEGA ESTLLMASGM CASTVMLLAL DATA SEQUENCE VPAGGHIVTT TDCYRKTRIF IETILPKMGI TATVIDPADV GALELALNQK DATA SEQUENCE KVNLFFTESP TNPFLRCVDI ELVSKLCHEK GALVCIDGTF ATPLNQKALA DATA SEQUENCE LGADLVLHSA TKFLGGHNDV LAGCISGPLK LVSEIRNLHH ILGGALNPNA DATA SEQUENCE AYLIIRGMKT LHLRVQQQNS TALRMAEILE AHPKVRHVYY PGLQSHPEHH DATA SEQUENCE IAKKQMTGFG GAVSFEVDGD LLTTAKFVDA LKIPYIAPSF GGCESIVDQP DATA SEQUENCE AIMSYWDLSQ SDRAKYGIMD NLVRFSFGVE DFDDLKADIL QALDSI 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 50 Y HA 0.000 nan 4.550 nan 0.000 0.201 50 Y C 0.000 175.846 175.900 -0.090 0.000 1.272 50 Y CA 0.000 58.060 58.100 -0.067 0.000 1.940 50 Y CB 0.000 38.415 38.460 -0.075 0.000 1.050 51 A N 0.647 123.167 122.820 -0.500 0.000 2.387 51 A HA 0.657 4.977 4.320 -0.000 0.000 0.298 51 A C 0.844 178.200 177.584 -0.379 0.000 1.165 51 A CA 0.188 51.844 52.037 -0.635 0.000 0.814 51 A CB 0.869 19.249 19.000 -1.033 0.000 1.357 51 A HN 0.741 nan 8.150 nan 0.000 0.443 52 S N -0.245 115.245 115.700 -0.349 0.000 2.324 52 S HA -0.010 4.460 4.470 -0.000 0.000 0.210 52 S C 1.399 175.906 174.600 -0.154 0.000 1.027 52 S CA 1.402 59.503 58.200 -0.165 0.000 0.945 52 S CB -0.947 62.241 63.200 -0.020 0.000 0.908 52 S HN 1.342 nan 8.310 nan 0.000 0.496 53 F N 1.609 121.511 119.950 -0.080 0.000 2.738 53 F HA 0.536 5.063 4.527 0.000 0.000 0.301 53 F C -0.050 175.715 175.800 -0.058 0.000 1.269 53 F CA -0.465 57.497 58.000 -0.064 0.000 1.441 53 F CB -0.792 38.166 39.000 -0.070 0.000 1.101 53 F HN 0.054 nan 8.300 nan 0.000 0.545 54 L N 1.585 122.593 121.223 -0.358 0.000 2.372 54 L HA 0.408 4.748 4.340 -0.000 0.000 0.274 54 L C -0.079 176.722 176.870 -0.116 0.000 0.988 54 L CA -0.333 54.361 54.840 -0.244 0.000 0.833 54 L CB 1.459 43.300 42.059 -0.363 0.000 1.236 54 L HN 0.053 nan 8.230 nan 0.000 0.410 55 N N 0.364 119.036 118.700 -0.046 0.000 3.170 55 N HA 0.039 4.779 4.740 -0.000 0.000 0.235 55 N C 0.407 175.907 175.510 -0.017 0.000 1.037 55 N CA -0.068 52.967 53.050 -0.025 0.000 1.160 55 N CB 0.011 38.492 38.487 -0.010 0.000 1.606 55 N HN 0.479 nan 8.380 nan 0.000 0.580 56 S N 1.869 117.565 115.700 -0.007 0.000 2.643 56 S HA -0.115 4.355 4.470 -0.000 0.000 0.310 56 S C 0.816 175.394 174.600 -0.037 0.000 1.253 56 S CA 0.004 58.199 58.200 -0.009 0.000 1.047 56 S CB 0.314 63.521 63.200 0.012 0.000 0.767 56 S HN 0.095 nan 8.310 nan 0.000 0.498 57 D N 4.310 124.683 120.400 -0.045 0.000 2.116 57 D HA -0.056 4.584 4.640 -0.000 0.000 0.193 57 D C 2.100 178.300 176.300 -0.167 0.000 0.998 57 D CA 1.889 55.843 54.000 -0.076 0.000 0.836 57 D CB -0.995 39.772 40.800 -0.055 0.000 0.951 57 D HN 0.782 nan 8.370 nan 0.000 0.449 58 G N -0.103 108.541 108.800 -0.260 0.000 2.491 58 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.218 58 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.218 58 G C 1.868 176.443 174.900 -0.541 0.000 1.180 58 G CA 1.413 46.017 45.100 -0.826 0.000 0.774 58 G HN 0.270 nan 8.290 nan 0.000 0.562 59 S N -0.126 115.454 115.700 -0.199 0.000 2.387 59 S HA -0.144 4.326 4.470 -0.000 0.000 0.230 59 S C 2.496 177.111 174.600 0.025 0.000 1.035 59 S CA 1.319 59.512 58.200 -0.011 0.000 1.014 59 S CB -0.288 62.935 63.200 0.038 0.000 0.836 59 S HN 0.219 nan 8.310 nan 0.000 0.466 60 V N 1.874 121.767 119.914 -0.035 0.000 2.270 60 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 60 V C 2.582 178.635 176.094 -0.068 0.000 1.043 60 V CA 1.567 63.864 62.300 -0.004 0.000 1.014 60 V CB -1.252 30.558 31.823 -0.021 0.000 0.645 60 V HN 0.542 nan 8.190 nan 0.000 0.447 61 A N -0.830 121.907 122.820 -0.140 0.000 2.245 61 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 61 A C 2.077 179.576 177.584 -0.142 0.000 1.171 61 A CA 1.796 53.744 52.037 -0.149 0.000 0.688 61 A CB -0.546 18.351 19.000 -0.172 0.000 0.781 61 A HN 0.594 nan 8.150 nan 0.000 0.479 62 I N -3.158 117.326 120.570 -0.142 0.000 2.947 62 I HA 0.022 4.192 4.170 -0.000 0.000 0.263 62 I C 1.631 177.577 176.117 -0.285 0.000 1.130 62 I CA 0.643 61.821 61.300 -0.204 0.000 1.448 62 I CB 0.054 37.929 38.000 -0.208 0.000 1.222 62 I HN 0.321 nan 8.210 nan 0.000 0.453 63 H N 0.465 119.539 119.070 0.006 0.000 2.652 63 H HA 0.419 4.975 4.556 -0.000 0.000 0.274 63 H C 0.670 176.054 175.328 0.094 0.000 1.021 63 H CA -0.138 55.948 56.048 0.063 0.000 1.187 63 H CB 0.309 30.131 29.762 0.099 0.000 1.505 63 H HN 0.154 nan 8.280 nan 0.000 0.530 64 A N 0.993 123.837 122.820 0.040 0.000 2.522 64 A HA 0.408 4.728 4.320 -0.000 0.000 0.256 64 A C 1.492 178.884 177.584 -0.319 0.000 1.086 64 A CA 0.593 52.451 52.037 -0.299 0.000 0.763 64 A CB -0.759 18.035 19.000 -0.342 0.000 1.024 64 A HN 0.663 nan 8.150 nan 0.000 0.502 65 G N 1.867 110.381 108.800 -0.476 0.000 2.198 65 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 65 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 65 G C 0.243 175.154 174.900 0.018 0.000 1.025 65 G CA 1.017 46.017 45.100 -0.166 0.000 0.769 65 G HN 0.878 nan 8.290 nan 0.000 0.507 66 E N -2.066 118.206 120.200 0.121 0.000 3.935 66 E HA 0.171 4.521 4.350 -0.000 0.000 0.244 66 E C 2.066 178.779 176.600 0.189 0.000 1.295 66 E CA -0.110 56.366 56.400 0.126 0.000 1.728 66 E CB -0.047 29.701 29.700 0.079 0.000 1.750 66 E HN 0.074 nan 8.360 nan 0.000 0.721 67 R N 1.723 122.383 120.500 0.266 0.000 2.189 67 R HA -0.205 4.135 4.340 -0.000 0.000 0.252 67 R C 1.998 178.409 176.300 0.185 0.000 1.134 67 R CA 1.849 58.112 56.100 0.271 0.000 0.954 67 R CB -0.912 29.556 30.300 0.280 0.000 0.890 67 R HN 0.205 nan 8.270 nan 0.000 0.443 68 L N -2.238 119.094 121.223 0.182 0.000 1.971 68 L HA 0.148 4.488 4.340 -0.000 0.000 0.208 68 L C 1.498 178.436 176.870 0.114 0.000 1.083 68 L CA 1.217 56.131 54.840 0.123 0.000 0.753 68 L CB -0.634 41.473 42.059 0.080 0.000 0.893 68 L HN 0.437 nan 8.230 nan 0.000 0.436 69 G N -2.171 106.706 108.800 0.127 0.000 2.766 69 G HA2 0.538 4.498 3.960 -0.000 0.000 0.288 69 G HA3 0.538 4.498 3.960 -0.000 0.000 0.288 69 G C -0.230 174.728 174.900 0.098 0.000 1.408 69 G CA -0.457 44.701 45.100 0.098 0.000 0.852 69 G HN 0.018 nan 8.290 nan 0.000 0.487 70 R N -1.455 119.092 120.500 0.079 0.000 2.591 70 R HA 0.261 4.601 4.340 -0.000 0.000 0.288 70 R C 1.364 177.707 176.300 0.071 0.000 0.947 70 R CA 0.726 56.870 56.100 0.074 0.000 1.085 70 R CB 0.909 31.251 30.300 0.071 0.000 1.618 70 R HN 1.351 nan 8.270 nan 0.000 0.524 71 G N 1.479 110.317 108.800 0.062 0.000 2.168 71 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.257 71 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.257 71 G C 0.357 175.296 174.900 0.064 0.000 0.997 71 G CA 0.542 45.676 45.100 0.057 0.000 0.708 71 G HN 0.364 nan 8.290 nan 0.000 0.520 72 I N 0.825 121.431 120.570 0.061 0.000 4.160 72 I HA 0.159 4.329 4.170 -0.000 0.000 0.325 72 I C 1.093 177.238 176.117 0.045 0.000 1.455 72 I CA 0.353 61.686 61.300 0.056 0.000 1.142 72 I CB 0.511 38.546 38.000 0.058 0.000 1.262 72 I HN 0.307 nan 8.210 nan 0.000 0.483 73 V N 2.413 122.353 119.914 0.044 0.000 4.492 73 V HA -0.236 3.884 4.120 -0.000 0.000 0.478 73 V C 0.044 176.159 176.094 0.036 0.000 0.803 73 V CA 1.301 63.624 62.300 0.039 0.000 1.847 73 V CB -2.159 29.684 31.823 0.033 0.000 2.145 73 V HN 0.711 nan 8.190 nan 0.000 0.499 74 T N 0.516 115.092 114.554 0.038 0.000 3.047 74 T HA 0.503 4.853 4.350 -0.000 0.000 0.340 74 T C -0.161 174.561 174.700 0.036 0.000 1.421 74 T CA -0.255 61.865 62.100 0.034 0.000 1.090 74 T CB 1.717 70.605 68.868 0.033 0.000 1.292 74 T HN 0.744 nan 8.240 nan 0.000 0.480 75 D N 0.501 120.919 120.400 0.030 0.000 2.324 75 D HA 0.349 4.989 4.640 -0.000 0.000 0.235 75 D C 0.810 177.130 176.300 0.034 0.000 1.095 75 D CA -0.338 53.681 54.000 0.031 0.000 0.871 75 D CB -0.383 40.432 40.800 0.025 0.000 0.906 75 D HN 0.852 nan 8.370 nan 0.000 0.522 76 A N 0.056 122.898 122.820 0.037 0.000 2.340 76 A HA 0.451 4.771 4.320 -0.000 0.000 0.268 76 A C 1.124 178.740 177.584 0.053 0.000 1.100 76 A CA -0.638 51.422 52.037 0.040 0.000 0.803 76 A CB 0.430 19.450 19.000 0.035 0.000 1.043 76 A HN 0.108 nan 8.150 nan 0.000 0.488 77 I N 0.757 121.360 120.570 0.056 0.000 2.233 77 I HA -0.081 4.089 4.170 -0.000 0.000 0.243 77 I C 1.901 178.061 176.117 0.071 0.000 1.093 77 I CA 1.766 63.106 61.300 0.066 0.000 1.380 77 I CB -0.204 37.833 38.000 0.062 0.000 1.067 77 I HN 0.822 nan 8.210 nan 0.000 0.413 78 T N -1.871 112.731 114.554 0.080 0.000 2.847 78 T HA 0.194 4.544 4.350 -0.000 0.000 0.279 78 T C 0.309 175.086 174.700 0.128 0.000 0.984 78 T CA -0.577 61.592 62.100 0.115 0.000 0.988 78 T CB 0.966 69.948 68.868 0.190 0.000 1.040 78 T HN -0.038 nan 8.240 nan 0.000 0.528 79 T N 4.185 118.848 114.554 0.182 0.000 2.794 79 T HA 0.403 4.753 4.350 -0.000 0.000 0.296 79 T C -2.203 172.599 174.700 0.170 0.000 0.949 79 T CA -0.791 61.405 62.100 0.160 0.000 1.101 79 T CB 0.657 69.611 68.868 0.143 0.000 0.905 79 T HN 0.585 nan 8.240 nan 0.000 0.516 80 P HA 0.173 nan 4.420 nan 0.000 0.271 80 P C -0.753 176.532 177.300 -0.024 0.000 1.216 80 P CA -0.367 62.729 63.100 -0.007 0.000 0.776 80 P CB 0.596 32.293 31.700 -0.005 0.000 0.881 81 V N 4.094 123.937 119.914 -0.117 0.000 2.353 81 V HA 0.069 4.189 4.120 -0.000 0.000 0.264 81 V C 0.616 176.656 176.094 -0.090 0.000 1.049 81 V CA -0.501 61.732 62.300 -0.112 0.000 0.896 81 V CB 0.997 32.690 31.823 -0.216 0.000 1.025 81 V HN 0.260 nan 8.190 nan 0.000 0.475 82 V N 5.552 125.424 119.914 -0.069 0.000 2.389 82 V HA 0.252 4.372 4.120 -0.000 0.000 0.264 82 V C 0.648 176.676 176.094 -0.112 0.000 1.049 82 V CA -0.353 61.897 62.300 -0.083 0.000 0.932 82 V CB 0.881 32.662 31.823 -0.071 0.000 1.011 82 V HN 0.804 nan 8.190 nan 0.000 0.475 83 N N 3.412 122.039 118.700 -0.122 0.000 3.234 83 N HA 0.195 4.935 4.740 -0.000 0.000 0.272 83 N C -0.166 175.237 175.510 -0.179 0.000 1.254 83 N CA 0.087 53.055 53.050 -0.137 0.000 1.087 83 N CB 1.294 39.712 38.487 -0.114 0.000 1.356 83 N HN 0.632 nan 8.380 nan 0.000 0.511 84 T N -0.911 113.491 114.554 -0.254 0.000 2.885 84 T HA 0.237 4.587 4.350 -0.000 0.000 0.285 84 T C 1.203 175.643 174.700 -0.433 0.000 1.019 84 T CA -0.487 61.399 62.100 -0.356 0.000 1.010 84 T CB 1.069 69.637 68.868 -0.500 0.000 1.022 84 T HN 0.269 nan 8.240 nan 0.000 0.466 85 S N 2.107 117.556 115.700 -0.419 0.000 2.524 85 S HA 0.622 5.092 4.470 -0.000 0.000 0.216 85 S C 0.560 174.739 174.600 -0.701 0.000 0.987 85 S CA 0.284 58.201 58.200 -0.471 0.000 0.909 85 S CB -0.000 63.006 63.200 -0.323 0.000 0.781 85 S HN 1.050 nan 8.310 nan 0.000 0.521 86 A N -0.212 122.198 122.820 -0.684 0.000 2.511 86 A HA 0.706 5.026 4.320 -0.000 0.000 0.293 86 A C -2.221 174.919 177.584 -0.740 0.000 1.098 86 A CA -0.934 50.735 52.037 -0.614 0.000 0.643 86 A CB 0.394 19.234 19.000 -0.266 0.000 1.302 86 A HN 0.351 nan 8.150 nan 0.000 0.446 87 Y N -0.392 119.851 120.300 -0.095 0.000 2.442 87 Y HA 0.595 5.145 4.550 -0.000 0.000 0.344 87 Y C -0.040 175.743 175.900 -0.195 0.000 0.976 87 Y CA -0.738 57.263 58.100 -0.165 0.000 1.040 87 Y CB 1.565 39.859 38.460 -0.275 0.000 1.228 87 Y HN 0.797 nan 8.280 nan 0.000 0.451 88 F N 0.184 120.055 119.950 -0.132 0.000 2.403 88 F HA 0.905 5.432 4.527 -0.000 0.000 0.326 88 F C -1.468 174.098 175.800 -0.391 0.000 1.099 88 F CA -1.589 56.352 58.000 -0.097 0.000 1.036 88 F CB 0.801 39.798 39.000 -0.006 0.000 1.336 88 F HN 0.166 nan 8.300 nan 0.000 0.497 89 F N 0.399 120.437 119.950 0.146 0.000 2.565 89 F HA 0.396 4.923 4.527 0.000 0.000 0.313 89 F C 0.933 176.882 175.800 0.249 0.000 1.091 89 F CA -0.977 57.040 58.000 0.028 0.000 0.915 89 F CB 1.547 40.570 39.000 0.038 0.000 1.208 89 F HN 0.464 nan 8.300 nan 0.000 0.453 90 N N 1.398 120.289 118.700 0.318 0.000 2.188 90 N HA -0.094 4.646 4.740 -0.000 0.000 0.184 90 N C -0.332 175.312 175.510 0.223 0.000 1.018 90 N CA 1.148 54.374 53.050 0.293 0.000 0.858 90 N CB 0.081 38.686 38.487 0.196 0.000 0.989 90 N HN 0.634 nan 8.380 nan 0.000 0.426 91 K N -2.432 118.092 120.400 0.207 0.000 2.568 91 K HA 0.354 4.674 4.320 -0.000 0.000 0.273 91 K C 0.341 177.009 176.600 0.113 0.000 0.951 91 K CA -0.620 55.752 56.287 0.141 0.000 0.854 91 K CB 0.776 33.336 32.500 0.101 0.000 1.424 91 K HN -0.323 nan 8.250 nan 0.000 0.427 92 T N -0.175 114.417 114.554 0.065 0.000 2.653 92 T HA -0.318 4.032 4.350 -0.000 0.000 0.268 92 T C 1.962 176.669 174.700 0.011 0.000 1.035 92 T CA 2.396 64.504 62.100 0.013 0.000 1.154 92 T CB -0.610 68.262 68.868 0.008 0.000 0.862 92 T HN 0.784 nan 8.240 nan 0.000 0.441 93 S N 1.842 117.563 115.700 0.035 0.000 2.380 93 S HA -0.277 4.193 4.470 -0.000 0.000 0.229 93 S C 1.939 176.571 174.600 0.054 0.000 1.043 93 S CA 1.718 59.940 58.200 0.036 0.000 1.038 93 S CB -0.552 62.673 63.200 0.042 0.000 0.872 93 S HN 0.657 nan 8.310 nan 0.000 0.456 94 E N 0.579 120.832 120.200 0.089 0.000 2.047 94 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 94 E C 2.121 178.817 176.600 0.160 0.000 0.987 94 E CA 1.141 57.630 56.400 0.148 0.000 0.799 94 E CB -0.343 29.482 29.700 0.208 0.000 0.752 94 E HN 0.484 nan 8.360 nan 0.000 0.449 95 L N 1.368 122.599 121.223 0.012 0.000 2.043 95 L HA -0.206 4.134 4.340 -0.000 0.000 0.212 95 L C 1.985 178.806 176.870 -0.082 0.000 1.075 95 L CA 1.576 56.203 54.840 -0.355 0.000 0.752 95 L CB -0.359 41.321 42.059 -0.632 0.000 0.891 95 L HN 0.135 nan 8.230 nan 0.000 0.432 96 I N -0.486 120.062 120.570 -0.036 0.000 2.142 96 I HA -0.304 3.866 4.170 -0.000 0.000 0.240 96 I C 2.161 178.288 176.117 0.018 0.000 1.078 96 I CA 1.539 62.830 61.300 -0.015 0.000 1.343 96 I CB -0.470 37.524 38.000 -0.010 0.000 1.046 96 I HN 0.288 nan 8.210 nan 0.000 0.405 97 D N 0.514 120.948 120.400 0.057 0.000 2.126 97 D HA -0.272 4.368 4.640 -0.000 0.000 0.190 97 D C 1.901 178.255 176.300 0.089 0.000 1.001 97 D CA 1.542 55.583 54.000 0.068 0.000 0.841 97 D CB -0.521 40.336 40.800 0.094 0.000 0.949 97 D HN 0.304 nan 8.370 nan 0.000 0.446 98 F N 1.775 121.750 119.950 0.041 0.000 2.069 98 F HA -0.199 4.328 4.527 -0.000 0.000 0.298 98 F C 1.962 177.777 175.800 0.024 0.000 1.113 98 F CA 1.431 59.470 58.000 0.065 0.000 1.214 98 F CB -0.059 39.065 39.000 0.207 0.000 0.978 98 F HN -0.228 nan 8.300 nan 0.000 0.474 99 K N 0.575 120.839 120.400 -0.226 0.000 2.209 99 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 99 K C 1.616 178.058 176.600 -0.264 0.000 1.048 99 K CA 1.319 57.404 56.287 -0.336 0.000 0.940 99 K CB -0.433 32.002 32.500 -0.109 0.000 0.729 99 K HN 0.505 nan 8.250 nan 0.000 0.451 100 E N 0.679 120.782 120.200 -0.162 0.000 2.476 100 E HA -0.023 4.327 4.350 -0.000 0.000 0.191 100 E C -0.424 176.102 176.600 -0.124 0.000 1.064 100 E CA -0.065 56.267 56.400 -0.114 0.000 0.866 100 E CB 0.214 29.878 29.700 -0.059 0.000 0.952 100 E HN -0.030 nan 8.360 nan 0.000 0.492 101 K N 0.184 120.467 120.400 -0.196 0.000 3.162 101 K HA -0.202 4.119 4.320 -0.000 0.000 0.268 101 K C 0.536 177.095 176.600 -0.068 0.000 1.062 101 K CA 0.348 56.537 56.287 -0.163 0.000 0.769 101 K CB -1.199 31.218 32.500 -0.140 0.000 1.274 101 K HN 0.100 nan 8.250 nan 0.000 0.478 102 R N -0.913 119.572 120.500 -0.024 0.000 2.419 102 R HA 0.205 4.545 4.340 -0.000 0.000 0.235 102 R C 0.651 176.981 176.300 0.051 0.000 0.899 102 R CA -0.125 55.982 56.100 0.012 0.000 1.048 102 R CB 0.708 31.017 30.300 0.015 0.000 1.182 102 R HN 0.199 nan 8.270 nan 0.000 0.544 103 R N -0.239 120.325 120.500 0.108 0.000 2.888 103 R HA 0.624 4.964 4.340 -0.000 0.000 0.264 103 R C -1.793 174.639 176.300 0.219 0.000 1.045 103 R CA -0.535 55.657 56.100 0.154 0.000 0.962 103 R CB 1.986 32.412 30.300 0.211 0.000 1.210 103 R HN 0.017 nan 8.270 nan 0.000 0.479 104 A N 1.025 123.915 122.820 0.116 0.000 2.318 104 A HA 0.694 5.014 4.320 -0.000 0.000 0.324 104 A C -1.063 176.434 177.584 -0.145 0.000 1.170 104 A CA -0.373 51.684 52.037 0.034 0.000 0.810 104 A CB 1.609 20.563 19.000 -0.078 0.000 1.198 104 A HN 0.556 nan 8.150 nan 0.000 0.484 105 S N 0.482 116.012 115.700 -0.282 0.000 2.614 105 S HA 0.464 4.934 4.470 -0.000 0.000 0.280 105 S C -0.506 173.721 174.600 -0.622 0.000 1.111 105 S CA -0.519 57.289 58.200 -0.653 0.000 0.847 105 S CB 0.206 62.835 63.200 -0.951 0.000 1.079 105 S HN 0.571 nan 8.310 nan 0.000 0.452 106 F N 1.860 121.471 119.950 -0.566 0.000 2.615 106 F HA 0.297 4.824 4.527 -0.000 0.000 0.297 106 F C 1.971 177.751 175.800 -0.034 0.000 1.124 106 F CA 0.832 58.634 58.000 -0.330 0.000 1.451 106 F CB -0.002 38.592 39.000 -0.676 0.000 1.103 106 F HN 0.918 nan 8.300 nan 0.000 0.569 107 E N -0.775 119.419 120.200 -0.009 0.000 4.234 107 E HA -0.391 3.959 4.350 -0.000 0.000 0.187 107 E C -0.322 176.569 176.600 0.484 0.000 1.237 107 E CA 1.727 58.295 56.400 0.279 0.000 2.362 107 E CB -1.163 28.890 29.700 0.589 0.000 1.813 107 E HN 0.361 nan 8.360 nan 0.000 0.402 108 Y N -0.474 119.962 120.300 0.226 0.000 2.524 108 Y HA 0.530 5.080 4.550 0.000 0.000 0.344 108 Y C 1.008 176.924 175.900 0.028 0.000 1.012 108 Y CA 0.231 58.267 58.100 -0.106 0.000 1.068 108 Y CB 1.932 39.891 38.460 -0.834 0.000 1.249 108 Y HN 0.171 nan 8.280 nan 0.000 0.468 109 G N 2.508 111.034 108.800 -0.456 0.000 2.462 109 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.220 109 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.220 109 G C 1.432 176.300 174.900 -0.054 0.000 1.121 109 G CA 0.667 45.630 45.100 -0.227 0.000 0.758 109 G HN 0.634 nan 8.290 nan 0.000 0.559 110 R N -0.860 119.615 120.500 -0.041 0.000 2.276 110 R HA 0.022 4.362 4.340 -0.000 0.000 0.203 110 R C 0.957 177.427 176.300 0.283 0.000 1.017 110 R CA 0.409 56.577 56.100 0.113 0.000 1.010 110 R CB -0.045 30.340 30.300 0.141 0.000 0.900 110 R HN 0.442 nan 8.270 nan 0.000 0.469 111 Y N -0.874 119.511 120.300 0.142 0.000 2.468 111 Y HA 0.418 4.968 4.550 -0.000 0.000 0.268 111 Y C 0.945 177.037 175.900 0.320 0.000 1.177 111 Y CA -0.063 57.998 58.100 -0.065 0.000 1.265 111 Y CB 0.527 38.890 38.460 -0.162 0.000 1.103 111 Y HN 0.166 nan 8.280 nan 0.000 0.522 112 G N 0.283 109.354 108.800 0.451 0.000 2.359 112 G HA2 0.154 4.114 3.960 -0.000 0.000 0.314 112 G HA3 0.154 4.114 3.960 -0.000 0.000 0.314 112 G C -1.890 173.006 174.900 -0.007 0.000 1.364 112 G CA -0.980 44.379 45.100 0.433 0.000 0.978 112 G HN 0.114 nan 8.290 nan 0.000 0.615 113 N N 0.106 118.616 118.700 -0.316 0.000 2.516 113 N HA 0.389 5.129 4.740 -0.000 0.000 0.268 113 N C -2.099 173.104 175.510 -0.511 0.000 1.096 113 N CA -0.965 51.709 53.050 -0.627 0.000 0.954 113 N CB 2.861 41.237 38.487 -0.185 0.000 1.676 113 N HN 0.181 nan 8.380 nan 0.000 0.490 114 P HA -0.121 nan 4.420 nan 0.000 0.216 114 P C 1.268 178.563 177.300 -0.007 0.000 1.153 114 P CA 1.616 64.663 63.100 -0.088 0.000 0.858 114 P CB 0.197 31.873 31.700 -0.040 0.000 0.789 115 T N -1.006 113.526 114.554 -0.037 0.000 2.867 115 T HA -0.070 4.280 4.350 -0.000 0.000 0.268 115 T C 1.725 176.438 174.700 0.022 0.000 1.057 115 T CA 1.895 64.004 62.100 0.015 0.000 1.136 115 T CB -0.646 68.232 68.868 0.017 0.000 0.874 115 T HN 0.182 nan 8.240 nan 0.000 0.466 116 T N 1.722 116.279 114.554 0.004 0.000 2.770 116 T HA -0.064 4.286 4.350 -0.000 0.000 0.258 116 T C 2.160 176.886 174.700 0.043 0.000 1.039 116 T CA 1.420 63.533 62.100 0.023 0.000 1.143 116 T CB -0.593 68.294 68.868 0.031 0.000 0.866 116 T HN 0.420 nan 8.240 nan 0.000 0.428 117 V N 1.177 121.143 119.914 0.087 0.000 2.428 117 V HA -0.193 3.927 4.120 -0.000 0.000 0.255 117 V C 2.305 178.427 176.094 0.048 0.000 1.080 117 V CA 1.601 63.966 62.300 0.107 0.000 1.083 117 V CB -1.692 30.247 31.823 0.194 0.000 0.665 117 V HN 0.317 nan 8.190 nan 0.000 0.461 118 V N 0.405 120.340 119.914 0.036 0.000 2.220 118 V HA -0.237 3.883 4.120 -0.000 0.000 0.246 118 V C 2.548 178.621 176.094 -0.034 0.000 1.049 118 V CA 2.437 64.738 62.300 0.002 0.000 1.003 118 V CB -0.919 30.910 31.823 0.010 0.000 0.634 118 V HN 0.605 nan 8.190 nan 0.000 0.444 119 L N 0.095 121.298 121.223 -0.032 0.000 2.129 119 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 119 L C 2.241 179.080 176.870 -0.053 0.000 1.087 119 L CA 1.971 56.778 54.840 -0.055 0.000 0.757 119 L CB -0.793 41.237 42.059 -0.048 0.000 0.896 119 L HN 0.416 nan 8.230 nan 0.000 0.434 120 E N -0.449 119.735 120.200 -0.028 0.000 2.007 120 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 120 E C 2.041 178.611 176.600 -0.050 0.000 0.999 120 E CA 1.625 58.010 56.400 -0.024 0.000 0.811 120 E CB -0.137 29.569 29.700 0.009 0.000 0.762 120 E HN 0.621 nan 8.360 nan 0.000 0.450 121 E N 0.650 120.816 120.200 -0.056 0.000 2.085 121 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 121 E C 2.106 178.603 176.600 -0.172 0.000 0.994 121 E CA 0.883 57.222 56.400 -0.102 0.000 0.801 121 E CB -0.092 29.547 29.700 -0.101 0.000 0.743 121 E HN 0.119 nan 8.360 nan 0.000 0.453 122 K N 0.915 121.216 120.400 -0.165 0.000 2.001 122 K HA -0.189 4.131 4.320 -0.000 0.000 0.214 122 K C 2.197 178.701 176.600 -0.160 0.000 1.050 122 K CA 1.440 57.611 56.287 -0.193 0.000 0.934 122 K CB -0.186 32.226 32.500 -0.146 0.000 0.718 122 K HN 0.052 nan 8.250 nan 0.000 0.443 123 I N 0.639 121.139 120.570 -0.116 0.000 2.208 123 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 123 I C 2.339 178.407 176.117 -0.081 0.000 1.097 123 I CA 1.053 62.296 61.300 -0.096 0.000 1.363 123 I CB -0.230 37.726 38.000 -0.073 0.000 1.051 123 I HN 0.197 nan 8.210 nan 0.000 0.413 124 S N 0.674 116.327 115.700 -0.078 0.000 2.368 124 S HA -0.294 4.176 4.470 -0.000 0.000 0.226 124 S C 2.259 176.817 174.600 -0.070 0.000 1.044 124 S CA 1.690 59.855 58.200 -0.060 0.000 1.062 124 S CB -0.497 62.667 63.200 -0.060 0.000 0.931 124 S HN 0.584 nan 8.310 nan 0.000 0.440 125 A N 1.480 124.225 122.820 -0.124 0.000 1.865 125 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 125 A C 2.151 179.692 177.584 -0.073 0.000 1.191 125 A CA 1.397 53.362 52.037 -0.120 0.000 0.623 125 A CB -0.924 17.916 19.000 -0.268 0.000 0.826 125 A HN 0.439 nan 8.150 nan 0.000 0.444 126 L N -0.579 120.590 121.223 -0.089 0.000 1.956 126 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 126 L C 2.552 179.397 176.870 -0.041 0.000 1.073 126 L CA 1.895 56.693 54.840 -0.070 0.000 0.762 126 L CB -0.704 41.300 42.059 -0.090 0.000 0.889 126 L HN 0.425 nan 8.230 nan 0.000 0.433 127 E N 0.024 120.207 120.200 -0.028 0.000 2.472 127 E HA -0.081 4.269 4.350 -0.000 0.000 0.200 127 E C 1.129 177.731 176.600 0.005 0.000 1.046 127 E CA 0.762 57.167 56.400 0.008 0.000 0.871 127 E CB -0.286 29.440 29.700 0.043 0.000 0.806 127 E HN 0.613 nan 8.360 nan 0.000 0.533 128 G N 1.245 110.040 108.800 -0.009 0.000 2.314 128 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.292 128 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.292 128 G C 0.235 175.137 174.900 0.003 0.000 1.059 128 G CA 0.454 45.553 45.100 -0.002 0.000 0.982 128 G HN 0.490 nan 8.290 nan 0.000 0.505 129 A N -1.088 121.732 122.820 -0.001 0.000 2.282 129 A HA 0.886 5.206 4.320 -0.000 0.000 0.324 129 A C 0.991 178.575 177.584 -0.000 0.000 1.119 129 A CA 0.493 52.532 52.037 0.003 0.000 0.880 129 A CB 0.931 19.935 19.000 0.007 0.000 1.294 129 A HN 0.349 nan 8.150 nan 0.000 0.493 130 E N -0.679 119.522 120.200 0.002 0.000 2.112 130 E HA 0.057 4.407 4.350 -0.000 0.000 0.190 130 E C 0.392 176.991 176.600 -0.002 0.000 0.979 130 E CA 1.114 57.515 56.400 0.002 0.000 0.814 130 E CB 0.160 29.861 29.700 0.002 0.000 0.762 130 E HN 0.643 nan 8.360 nan 0.000 0.460 131 S N -1.242 114.456 115.700 -0.004 0.000 2.552 131 S HA 0.382 4.852 4.470 -0.000 0.000 0.272 131 S C -1.070 173.524 174.600 -0.010 0.000 1.150 131 S CA -0.878 57.318 58.200 -0.007 0.000 0.849 131 S CB 2.002 65.200 63.200 -0.005 0.000 1.113 131 S HN -0.040 nan 8.310 nan 0.000 0.458 132 T N 2.650 117.196 114.554 -0.014 0.000 2.907 132 T HA 0.723 5.073 4.350 -0.000 0.000 0.292 132 T C -1.405 173.279 174.700 -0.026 0.000 1.043 132 T CA -0.498 61.592 62.100 -0.017 0.000 1.003 132 T CB 1.427 70.284 68.868 -0.019 0.000 1.084 132 T HN 0.762 nan 8.240 nan 0.000 0.483 133 L N 2.186 123.382 121.223 -0.045 0.000 2.381 133 L HA 0.794 5.134 4.340 -0.000 0.000 0.268 133 L C -1.903 174.907 176.870 -0.100 0.000 0.997 133 L CA -0.712 54.078 54.840 -0.084 0.000 0.818 133 L CB 1.500 43.480 42.059 -0.132 0.000 1.310 133 L HN 0.594 nan 8.230 nan 0.000 0.416 134 L N 4.781 125.934 121.223 -0.116 0.000 2.349 134 L HA 0.533 4.873 4.340 -0.000 0.000 0.278 134 L C -0.290 176.495 176.870 -0.143 0.000 0.996 134 L CA -0.153 54.629 54.840 -0.097 0.000 0.825 134 L CB 1.788 43.824 42.059 -0.039 0.000 1.243 134 L HN 0.726 nan 8.230 nan 0.000 0.412 135 M N 1.255 120.777 119.600 -0.130 0.000 2.513 135 M HA 0.491 4.971 4.480 -0.000 0.000 0.250 135 M C 1.106 177.401 176.300 -0.008 0.000 1.145 135 M CA 0.182 55.434 55.300 -0.081 0.000 0.948 135 M CB 1.010 33.558 32.600 -0.087 0.000 1.405 135 M HN 0.556 nan 8.290 nan 0.000 0.546 136 A N -0.558 122.276 122.820 0.024 0.000 2.178 136 A HA 0.387 4.707 4.320 -0.000 0.000 0.211 136 A C 0.330 177.897 177.584 -0.028 0.000 1.157 136 A CA 0.966 53.008 52.037 0.009 0.000 0.780 136 A CB -0.274 18.741 19.000 0.026 0.000 0.828 136 A HN 0.743 nan 8.150 nan 0.000 0.476 137 S N -3.870 111.803 115.700 -0.046 0.000 2.580 137 S HA 0.441 4.911 4.470 -0.000 0.000 0.281 137 S C 0.917 175.460 174.600 -0.096 0.000 1.129 137 S CA 0.335 58.490 58.200 -0.075 0.000 0.862 137 S CB 0.458 63.615 63.200 -0.071 0.000 1.090 137 S HN 0.962 nan 8.310 nan 0.000 0.451 138 G N 2.350 111.076 108.800 -0.123 0.000 2.599 138 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 138 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 138 G C 1.380 176.192 174.900 -0.147 0.000 1.193 138 G CA 1.651 46.667 45.100 -0.140 0.000 0.778 138 G HN 0.654 nan 8.290 nan 0.000 0.589 139 M N 0.229 119.740 119.600 -0.149 0.000 2.113 139 M HA -0.154 4.326 4.480 -0.000 0.000 0.255 139 M C 2.715 178.902 176.300 -0.188 0.000 1.073 139 M CA 1.185 56.396 55.300 -0.148 0.000 1.091 139 M CB -1.688 30.856 32.600 -0.093 0.000 1.309 139 M HN 0.420 nan 8.290 nan 0.000 0.407 140 C N -0.150 119.068 119.300 -0.137 0.000 2.388 140 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 140 C C 2.855 177.760 174.990 -0.141 0.000 1.210 140 C CA 1.598 60.544 59.018 -0.120 0.000 1.743 140 C CB -1.412 26.298 27.740 -0.050 0.000 2.047 140 C HN 0.652 nan 8.230 nan 0.000 0.458 141 A N 1.035 123.780 122.820 -0.125 0.000 1.852 141 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 141 A C 2.343 179.831 177.584 -0.160 0.000 1.215 141 A CA 3.761 55.723 52.037 -0.126 0.000 0.641 141 A CB -1.485 17.452 19.000 -0.104 0.000 0.838 141 A HN 0.885 nan 8.150 nan 0.000 0.450 142 S N -1.128 114.460 115.700 -0.187 0.000 2.359 142 S HA -0.241 4.229 4.470 -0.000 0.000 0.222 142 S C 1.968 176.341 174.600 -0.378 0.000 1.038 142 S CA 2.075 60.112 58.200 -0.271 0.000 1.051 142 S CB -1.517 61.526 63.200 -0.262 0.000 0.944 142 S HN 0.588 nan 8.310 nan 0.000 0.433 143 T N 2.117 116.367 114.554 -0.506 0.000 2.620 143 T HA -0.156 4.194 4.350 -0.000 0.000 0.267 143 T C 1.841 176.292 174.700 -0.415 0.000 1.044 143 T CA 1.910 63.495 62.100 -0.859 0.000 1.161 143 T CB -0.758 67.587 68.868 -0.872 0.000 0.862 143 T HN 0.279 nan 8.240 nan 0.000 0.438 144 V N 2.192 121.971 119.914 -0.224 0.000 2.223 144 V HA -0.223 3.897 4.120 -0.000 0.000 0.244 144 V C 2.518 178.575 176.094 -0.061 0.000 1.045 144 V CA 2.313 64.566 62.300 -0.079 0.000 1.000 144 V CB -0.755 31.051 31.823 -0.028 0.000 0.635 144 V HN 0.560 nan 8.190 nan 0.000 0.445 145 M N -0.586 118.957 119.600 -0.094 0.000 2.128 145 M HA -0.299 4.181 4.480 -0.000 0.000 0.253 145 M C 2.119 178.381 176.300 -0.063 0.000 1.079 145 M CA 2.243 57.496 55.300 -0.079 0.000 1.082 145 M CB -0.495 32.042 32.600 -0.105 0.000 1.335 145 M HN 0.323 nan 8.290 nan 0.000 0.401 146 L N 0.157 121.330 121.223 -0.083 0.000 1.961 146 L HA -0.261 4.079 4.340 -0.000 0.000 0.210 146 L C 2.461 179.362 176.870 0.052 0.000 1.072 146 L CA 1.399 56.231 54.840 -0.013 0.000 0.749 146 L CB -0.792 41.325 42.059 0.096 0.000 0.889 146 L HN 0.349 nan 8.230 nan 0.000 0.432 147 L N -0.351 120.939 121.223 0.112 0.000 2.189 147 L HA -0.213 4.127 4.340 -0.000 0.000 0.214 147 L C 2.684 179.584 176.870 0.049 0.000 1.097 147 L CA 1.197 56.096 54.840 0.098 0.000 0.764 147 L CB -0.940 41.199 42.059 0.134 0.000 0.900 147 L HN 0.256 nan 8.230 nan 0.000 0.436 148 A N 0.161 122.999 122.820 0.030 0.000 1.854 148 A HA -0.027 4.293 4.320 -0.000 0.000 0.214 148 A C 2.201 179.795 177.584 0.016 0.000 1.192 148 A CA 1.449 53.497 52.037 0.018 0.000 0.611 148 A CB -0.481 18.522 19.000 0.004 0.000 0.832 148 A HN 0.363 nan 8.150 nan 0.000 0.442 149 L N -0.597 120.633 121.223 0.013 0.000 2.200 149 L HA 0.100 4.440 4.340 -0.000 0.000 0.200 149 L C 0.446 177.331 176.870 0.024 0.000 1.072 149 L CA -0.053 54.798 54.840 0.018 0.000 0.787 149 L CB -0.539 41.531 42.059 0.018 0.000 0.957 149 L HN 0.019 nan 8.230 nan 0.000 0.459 150 V N 2.486 122.413 119.914 0.023 0.000 2.485 150 V HA 0.078 4.198 4.120 -0.000 0.000 0.287 150 V C -1.841 174.268 176.094 0.026 0.000 1.022 150 V CA -1.009 61.306 62.300 0.026 0.000 1.067 150 V CB -0.156 31.678 31.823 0.018 0.000 0.967 150 V HN 0.076 nan 8.190 nan 0.000 0.479 151 P HA 0.371 nan 4.420 nan 0.000 0.279 151 P C -0.458 176.856 177.300 0.023 0.000 1.282 151 P CA -0.571 62.544 63.100 0.025 0.000 0.788 151 P CB 0.569 32.285 31.700 0.027 0.000 1.139 152 A N 0.090 122.921 122.820 0.018 0.000 2.477 152 A HA 0.443 4.763 4.320 -0.000 0.000 0.246 152 A C 1.420 179.016 177.584 0.020 0.000 1.078 152 A CA 0.535 52.580 52.037 0.014 0.000 0.770 152 A CB -1.569 17.437 19.000 0.010 0.000 1.011 152 A HN 0.868 nan 8.150 nan 0.000 0.494 153 G N 1.585 110.397 108.800 0.019 0.000 2.175 153 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.265 153 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.265 153 G C 0.936 175.865 174.900 0.048 0.000 0.979 153 G CA 0.980 46.096 45.100 0.027 0.000 0.663 153 G HN 1.856 nan 8.290 nan 0.000 0.533 154 G N -1.211 107.622 108.800 0.055 0.000 2.653 154 G HA2 0.506 4.466 3.960 -0.000 0.000 0.265 154 G HA3 0.506 4.466 3.960 -0.000 0.000 0.265 154 G C -0.372 174.617 174.900 0.147 0.000 1.237 154 G CA 0.180 45.330 45.100 0.084 0.000 0.946 154 G HN 0.707 nan 8.290 nan 0.000 0.522 155 H N -1.108 117.981 119.070 0.031 0.000 2.622 155 H HA 0.645 5.201 4.556 0.000 0.000 0.363 155 H C -0.621 174.744 175.328 0.061 0.000 1.151 155 H CA -0.963 55.109 56.048 0.041 0.000 1.184 155 H CB 1.609 31.395 29.762 0.040 0.000 1.643 155 H HN 0.475 nan 8.280 nan 0.000 0.531 156 I N 3.867 124.175 120.570 -0.437 0.000 2.769 156 I HA 0.585 4.755 4.170 -0.000 0.000 0.298 156 I C -1.713 174.244 176.117 -0.267 0.000 1.128 156 I CA -0.893 60.278 61.300 -0.217 0.000 1.031 156 I CB 2.051 40.007 38.000 -0.073 0.000 1.235 156 I HN 0.365 nan 8.210 nan 0.000 0.423 157 V N 5.044 124.973 119.914 0.024 0.000 2.513 157 V HA 0.684 4.804 4.120 -0.000 0.000 0.299 157 V C -0.039 176.256 176.094 0.334 0.000 1.035 157 V CA -0.303 62.112 62.300 0.191 0.000 0.889 157 V CB 1.663 33.667 31.823 0.303 0.000 0.988 157 V HN 0.891 nan 8.190 nan 0.000 0.440 158 T N 1.835 116.548 114.554 0.265 0.000 2.894 158 T HA 0.529 4.879 4.350 -0.000 0.000 0.309 158 T C -0.178 174.647 174.700 0.208 0.000 1.208 158 T CA 0.035 62.237 62.100 0.171 0.000 1.016 158 T CB 1.917 70.890 68.868 0.175 0.000 1.192 158 T HN 0.960 nan 8.240 nan 0.000 0.491 159 T N 0.758 115.397 114.554 0.141 0.000 2.860 159 T HA 0.273 4.623 4.350 -0.000 0.000 0.299 159 T C 1.892 176.670 174.700 0.131 0.000 1.045 159 T CA 0.370 62.563 62.100 0.155 0.000 1.071 159 T CB 0.654 69.589 68.868 0.111 0.000 0.985 159 T HN 0.937 nan 8.240 nan 0.000 0.537 160 T N -0.969 113.670 114.554 0.140 0.000 2.701 160 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 160 T C 0.489 175.265 174.700 0.125 0.000 1.040 160 T CA 0.911 63.099 62.100 0.147 0.000 1.147 160 T CB -0.851 68.119 68.868 0.170 0.000 0.865 160 T HN 0.626 nan 8.240 nan 0.000 0.426 161 D N 1.336 121.815 120.400 0.133 0.000 2.349 161 D HA 0.420 5.060 4.640 -0.000 0.000 0.266 161 D C -0.622 175.731 176.300 0.090 0.000 1.293 161 D CA 0.015 54.084 54.000 0.116 0.000 0.926 161 D CB 0.139 41.029 40.800 0.150 0.000 1.090 161 D HN 0.409 nan 8.370 nan 0.000 0.502 162 C N 2.889 122.235 119.300 0.076 0.000 3.236 162 C HA 0.364 4.824 4.460 -0.000 0.000 0.312 162 C C -1.004 174.078 174.990 0.153 0.000 1.374 162 C CA -0.939 58.153 59.018 0.123 0.000 1.455 162 C CB 1.066 28.882 27.740 0.127 0.000 1.834 162 C HN 0.581 nan 8.230 nan 0.000 0.460 163 Y N 2.553 122.901 120.300 0.080 0.000 2.480 163 Y HA 0.306 4.856 4.550 -0.000 0.000 0.341 163 Y C 1.514 177.427 175.900 0.021 0.000 1.031 163 Y CA 0.383 58.523 58.100 0.066 0.000 1.295 163 Y CB 0.309 38.813 38.460 0.073 0.000 1.162 163 Y HN 0.763 nan 8.280 nan 0.000 0.523 164 R N 3.573 123.842 120.500 -0.385 0.000 2.259 164 R HA -0.347 3.994 4.340 -0.000 0.000 0.247 164 R C 1.739 177.902 176.300 -0.229 0.000 1.114 164 R CA 2.747 58.618 56.100 -0.381 0.000 0.926 164 R CB -0.290 29.646 30.300 -0.606 0.000 0.937 164 R HN 0.714 nan 8.270 nan 0.000 0.434 165 K N -0.950 119.306 120.400 -0.241 0.000 1.991 165 K HA -0.065 4.255 4.320 -0.000 0.000 0.212 165 K C 2.174 178.838 176.600 0.106 0.000 1.049 165 K CA 2.392 58.673 56.287 -0.010 0.000 0.932 165 K CB -0.934 31.627 32.500 0.102 0.000 0.717 165 K HN 0.367 nan 8.250 nan 0.000 0.441 166 T N 0.514 115.196 114.554 0.213 0.000 2.714 166 T HA -0.236 4.114 4.350 -0.000 0.000 0.268 166 T C 1.886 176.694 174.700 0.180 0.000 1.036 166 T CA 1.826 64.041 62.100 0.192 0.000 1.148 166 T CB -0.225 68.797 68.868 0.257 0.000 0.856 166 T HN 0.218 nan 8.240 nan 0.000 0.462 167 R N 0.388 120.961 120.500 0.122 0.000 2.096 167 R HA -0.054 4.286 4.340 -0.000 0.000 0.229 167 R C 2.400 178.747 176.300 0.079 0.000 1.134 167 R CA 1.697 57.844 56.100 0.077 0.000 0.917 167 R CB -0.581 29.713 30.300 -0.010 0.000 0.832 167 R HN 0.383 nan 8.270 nan 0.000 0.430 168 I N 0.019 120.622 120.570 0.054 0.000 2.113 168 I HA -0.375 3.795 4.170 -0.000 0.000 0.242 168 I C 2.224 178.393 176.117 0.087 0.000 1.057 168 I CA 1.736 63.068 61.300 0.054 0.000 1.314 168 I CB -0.520 37.502 38.000 0.037 0.000 1.022 168 I HN 0.231 nan 8.210 nan 0.000 0.408 169 F N 1.621 121.563 119.950 -0.013 0.000 2.087 169 F HA -0.267 4.260 4.527 0.000 0.000 0.299 169 F C 2.272 178.059 175.800 -0.022 0.000 1.100 169 F CA 1.854 59.842 58.000 -0.020 0.000 1.226 169 F CB -0.301 38.680 39.000 -0.032 0.000 0.983 169 F HN -0.064 nan 8.300 nan 0.000 0.479 170 I N -0.248 120.325 120.570 0.006 0.000 2.439 170 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 170 I C 2.034 178.094 176.117 -0.096 0.000 1.139 170 I CA 1.337 62.580 61.300 -0.095 0.000 1.438 170 I CB -0.544 37.477 38.000 0.035 0.000 1.085 170 I HN 0.165 nan 8.210 nan 0.000 0.427 171 E N -0.048 120.130 120.200 -0.037 0.000 2.435 171 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 171 E C 1.709 178.284 176.600 -0.042 0.000 1.029 171 E CA 1.330 57.719 56.400 -0.018 0.000 0.865 171 E CB 0.258 29.971 29.700 0.022 0.000 0.833 171 E HN 0.588 nan 8.360 nan 0.000 0.510 172 T N -2.982 111.522 114.554 -0.083 0.000 3.010 172 T HA 0.123 4.473 4.350 -0.000 0.000 0.253 172 T C 1.526 176.146 174.700 -0.134 0.000 0.939 172 T CA -0.286 61.767 62.100 -0.078 0.000 0.910 172 T CB 0.192 69.038 68.868 -0.036 0.000 1.226 172 T HN -0.108 nan 8.240 nan 0.000 0.508 173 I N 1.714 122.124 120.570 -0.266 0.000 2.681 173 I HA 0.323 4.493 4.170 -0.000 0.000 0.247 173 I C 2.481 178.378 176.117 -0.367 0.000 1.091 173 I CA 0.328 61.420 61.300 -0.346 0.000 1.442 173 I CB -1.445 36.208 38.000 -0.578 0.000 1.219 173 I HN 0.186 nan 8.210 nan 0.000 0.451 174 L N 1.853 122.757 121.223 -0.532 0.000 2.051 174 L HA -0.186 4.154 4.340 -0.000 0.000 0.214 174 L C -0.216 176.553 176.870 -0.168 0.000 1.076 174 L CA 1.816 56.454 54.840 -0.337 0.000 0.758 174 L CB -2.277 39.600 42.059 -0.303 0.000 0.890 174 L HN 0.202 nan 8.230 nan 0.000 0.433 175 P HA -0.208 nan 4.420 nan 0.000 0.217 175 P C 1.300 178.565 177.300 -0.059 0.000 1.148 175 P CA 1.517 64.575 63.100 -0.070 0.000 0.828 175 P CB -0.057 31.610 31.700 -0.056 0.000 0.783 176 K N -0.369 119.985 120.400 -0.078 0.000 2.063 176 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 176 K C 2.005 178.580 176.600 -0.042 0.000 1.048 176 K CA 1.463 57.717 56.287 -0.055 0.000 0.928 176 K CB -0.360 32.103 32.500 -0.060 0.000 0.713 176 K HN 0.215 nan 8.250 nan 0.000 0.442 177 M N -0.169 119.399 119.600 -0.052 0.000 2.633 177 M HA 0.110 4.590 4.480 -0.000 0.000 0.226 177 M C 0.785 177.073 176.300 -0.019 0.000 1.137 177 M CA 0.707 55.988 55.300 -0.031 0.000 1.020 177 M CB 0.180 32.760 32.600 -0.033 0.000 1.675 177 M HN 0.378 nan 8.290 nan 0.000 0.500 178 G N 2.298 111.086 108.800 -0.021 0.000 2.179 178 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.257 178 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.257 178 G C 0.019 174.924 174.900 0.008 0.000 1.010 178 G CA -0.108 44.989 45.100 -0.005 0.000 0.736 178 G HN 0.544 nan 8.290 nan 0.000 0.513 179 I N 1.648 122.215 120.570 -0.005 0.000 2.322 179 I HA 0.323 4.493 4.170 -0.000 0.000 0.292 179 I C 1.010 177.149 176.117 0.037 0.000 1.060 179 I CA 0.040 61.349 61.300 0.015 0.000 1.309 179 I CB 1.280 39.268 38.000 -0.020 0.000 1.415 179 I HN 0.162 nan 8.210 nan 0.000 0.492 180 T N 5.460 120.088 114.554 0.123 0.000 2.928 180 T HA 0.793 5.143 4.350 -0.000 0.000 0.284 180 T C -0.407 174.422 174.700 0.215 0.000 1.008 180 T CA -0.424 61.796 62.100 0.201 0.000 1.057 180 T CB 1.099 70.113 68.868 0.243 0.000 1.018 180 T HN 0.686 nan 8.240 nan 0.000 0.493 181 A N 2.541 125.430 122.820 0.115 0.000 2.556 181 A HA 0.741 5.061 4.320 -0.000 0.000 0.294 181 A C -0.445 177.178 177.584 0.065 0.000 1.091 181 A CA -0.773 51.181 52.037 -0.138 0.000 0.704 181 A CB 1.866 20.824 19.000 -0.070 0.000 1.300 181 A HN 0.772 nan 8.150 nan 0.000 0.406 182 T N 1.093 115.636 114.554 -0.018 0.000 2.824 182 T HA 0.541 4.891 4.350 -0.000 0.000 0.282 182 T C -0.674 174.097 174.700 0.118 0.000 0.993 182 T CA -0.304 61.880 62.100 0.141 0.000 0.967 182 T CB 1.248 70.264 68.868 0.247 0.000 0.960 182 T HN 0.576 nan 8.240 nan 0.000 0.441 183 V N 5.671 125.660 119.914 0.125 0.000 2.383 183 V HA 0.609 4.729 4.120 -0.000 0.000 0.275 183 V C 0.236 176.407 176.094 0.129 0.000 1.036 183 V CA -0.736 61.643 62.300 0.133 0.000 0.889 183 V CB 0.390 32.293 31.823 0.133 0.000 0.985 183 V HN 0.839 nan 8.190 nan 0.000 0.459 184 I N 0.262 120.917 120.570 0.143 0.000 3.108 184 I HA 0.663 4.833 4.170 -0.000 0.000 0.312 184 I C -0.462 175.732 176.117 0.128 0.000 1.095 184 I CA -0.829 60.543 61.300 0.121 0.000 1.000 184 I CB 2.224 40.284 38.000 0.101 0.000 1.229 184 I HN 0.504 nan 8.210 nan 0.000 0.454 185 D N 3.212 123.673 120.400 0.103 0.000 2.345 185 D HA 0.227 4.867 4.640 -0.000 0.000 0.247 185 D C -1.838 174.530 176.300 0.113 0.000 1.108 185 D CA -1.510 52.551 54.000 0.102 0.000 0.894 185 D CB 2.059 42.905 40.800 0.077 0.000 1.203 185 D HN 0.340 nan 8.370 nan 0.000 0.430 186 P HA -0.145 nan 4.420 nan 0.000 0.216 186 P C 0.648 178.015 177.300 0.112 0.000 1.150 186 P CA 1.438 64.620 63.100 0.137 0.000 0.843 186 P CB 0.232 32.010 31.700 0.130 0.000 0.787 187 A N -0.737 122.139 122.820 0.094 0.000 1.911 187 A HA -0.062 4.258 4.320 -0.000 0.000 0.212 187 A C 1.408 179.027 177.584 0.057 0.000 1.189 187 A CA 0.510 52.595 52.037 0.080 0.000 0.639 187 A CB -1.278 17.775 19.000 0.088 0.000 0.839 187 A HN 0.058 nan 8.150 nan 0.000 0.449 188 D N 1.175 121.606 120.400 0.051 0.000 2.612 188 D HA 0.032 4.672 4.640 -0.000 0.000 0.260 188 D C 1.064 177.368 176.300 0.007 0.000 1.315 188 D CA 0.244 54.264 54.000 0.033 0.000 1.376 188 D CB 0.005 40.827 40.800 0.037 0.000 1.147 188 D HN 0.073 nan 8.370 nan 0.000 0.521 189 V N 3.223 123.137 119.914 -0.000 0.000 2.626 189 V HA -0.133 3.987 4.120 -0.000 0.000 0.252 189 V C 2.509 178.581 176.094 -0.038 0.000 1.067 189 V CA 1.765 64.044 62.300 -0.034 0.000 1.081 189 V CB -0.457 31.355 31.823 -0.019 0.000 0.686 189 V HN 0.605 nan 8.190 nan 0.000 0.468 190 G N 0.132 108.924 108.800 -0.014 0.000 2.459 190 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 190 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 190 G C 1.815 176.706 174.900 -0.016 0.000 1.183 190 G CA 1.135 46.228 45.100 -0.011 0.000 0.776 190 G HN 0.590 nan 8.290 nan 0.000 0.552 191 A N 0.558 123.373 122.820 -0.008 0.000 1.892 191 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 191 A C 2.418 179.989 177.584 -0.023 0.000 1.188 191 A CA 1.990 54.027 52.037 -0.001 0.000 0.631 191 A CB -0.601 18.410 19.000 0.018 0.000 0.822 191 A HN 0.583 nan 8.150 nan 0.000 0.447 192 L N -0.047 121.135 121.223 -0.068 0.000 1.989 192 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 192 L C 2.379 179.185 176.870 -0.107 0.000 1.071 192 L CA 2.948 57.701 54.840 -0.145 0.000 0.749 192 L CB -0.688 41.197 42.059 -0.291 0.000 0.890 192 L HN 0.610 nan 8.230 nan 0.000 0.431 193 E N -0.809 119.341 120.200 -0.084 0.000 2.085 193 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 193 E C 2.155 178.738 176.600 -0.028 0.000 0.994 193 E CA 1.653 58.020 56.400 -0.055 0.000 0.801 193 E CB -0.325 29.352 29.700 -0.039 0.000 0.743 193 E HN 0.501 nan 8.360 nan 0.000 0.453 194 L N 0.952 122.164 121.223 -0.019 0.000 1.961 194 L HA -0.098 4.242 4.340 -0.000 0.000 0.210 194 L C 2.364 179.237 176.870 0.005 0.000 1.072 194 L CA 2.580 57.418 54.840 -0.004 0.000 0.749 194 L CB -1.101 40.960 42.059 0.003 0.000 0.889 194 L HN 0.156 nan 8.230 nan 0.000 0.432 195 A N -0.540 122.289 122.820 0.014 0.000 1.978 195 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 195 A C 2.197 179.807 177.584 0.043 0.000 1.170 195 A CA 1.797 53.860 52.037 0.044 0.000 0.636 195 A CB -1.041 18.007 19.000 0.080 0.000 0.810 195 A HN 0.503 nan 8.150 nan 0.000 0.448 196 L N 0.383 121.613 121.223 0.012 0.000 2.189 196 L HA -0.173 4.167 4.340 -0.000 0.000 0.214 196 L C 1.853 178.733 176.870 0.017 0.000 1.097 196 L CA 1.701 56.546 54.840 0.009 0.000 0.764 196 L CB -1.168 40.875 42.059 -0.028 0.000 0.900 196 L HN 0.488 nan 8.230 nan 0.000 0.436 197 N N -1.809 116.898 118.700 0.011 0.000 2.436 197 N HA -0.047 4.693 4.740 -0.000 0.000 0.178 197 N C 1.553 177.067 175.510 0.007 0.000 1.026 197 N CA 0.267 53.322 53.050 0.009 0.000 0.880 197 N CB 0.269 38.759 38.487 0.004 0.000 1.061 197 N HN 0.439 nan 8.380 nan 0.000 0.434 198 Q N 1.171 120.974 119.800 0.005 0.000 1.967 198 Q HA -0.110 4.230 4.340 -0.000 0.000 0.210 198 Q C 0.459 176.447 176.000 -0.020 0.000 1.005 198 Q CA 1.581 57.380 55.803 -0.007 0.000 0.862 198 Q CB 0.000 28.735 28.738 -0.006 0.000 0.939 198 Q HN 0.126 nan 8.270 nan 0.000 0.417 199 K N 0.187 120.572 120.400 -0.026 0.000 2.267 199 K HA 0.237 4.557 4.320 -0.000 0.000 0.236 199 K C -0.492 176.116 176.600 0.014 0.000 1.030 199 K CA -0.578 55.677 56.287 -0.055 0.000 0.930 199 K CB 0.859 33.231 32.500 -0.213 0.000 1.182 199 K HN -0.216 nan 8.250 nan 0.000 0.474 200 K N 2.039 122.454 120.400 0.025 0.000 2.296 200 K HA 0.187 4.507 4.320 -0.000 0.000 0.257 200 K C -1.049 175.624 176.600 0.121 0.000 1.088 200 K CA -0.295 56.028 56.287 0.061 0.000 0.980 200 K CB 0.307 32.833 32.500 0.043 0.000 1.430 200 K HN 0.347 nan 8.250 nan 0.000 0.441 201 V N 4.337 124.337 119.914 0.143 0.000 2.655 201 V HA -0.033 4.087 4.120 -0.000 0.000 0.300 201 V C 1.184 177.345 176.094 0.112 0.000 1.044 201 V CA 0.183 62.582 62.300 0.165 0.000 1.095 201 V CB 0.866 32.771 31.823 0.138 0.000 0.952 201 V HN 0.758 nan 8.190 nan 0.000 0.485 202 N N 2.639 121.401 118.700 0.104 0.000 2.439 202 N HA 0.349 5.089 4.740 -0.000 0.000 0.176 202 N C -0.089 175.469 175.510 0.080 0.000 1.029 202 N CA 0.185 53.284 53.050 0.081 0.000 0.886 202 N CB 0.491 39.020 38.487 0.070 0.000 1.057 202 N HN 0.663 nan 8.380 nan 0.000 0.437 203 L N -1.330 119.947 121.223 0.090 0.000 2.643 203 L HA 0.426 4.766 4.340 -0.000 0.000 0.257 203 L C -1.980 174.997 176.870 0.179 0.000 0.922 203 L CA -0.926 53.983 54.840 0.115 0.000 0.909 203 L CB 1.226 43.337 42.059 0.087 0.000 1.424 203 L HN -0.154 nan 8.230 nan 0.000 0.422 204 F N 5.429 125.401 119.950 0.036 0.000 2.391 204 F HA 0.624 5.151 4.527 -0.000 0.000 0.359 204 F C -1.409 174.453 175.800 0.104 0.000 1.122 204 F CA -1.024 57.001 58.000 0.042 0.000 1.120 204 F CB 1.142 40.137 39.000 -0.008 0.000 1.142 204 F HN 0.438 nan 8.300 nan 0.000 0.483 205 F N 6.026 125.662 119.950 -0.523 0.000 2.482 205 F HA 0.672 5.199 4.527 0.000 0.000 0.331 205 F C -0.748 174.665 175.800 -0.645 0.000 1.115 205 F CA -0.124 57.576 58.000 -0.500 0.000 0.955 205 F CB 1.633 40.507 39.000 -0.210 0.000 1.136 205 F HN 0.597 nan 8.300 nan 0.000 0.452 206 T N 4.846 118.507 114.554 -1.488 0.000 2.827 206 T HA 0.292 4.642 4.350 -0.000 0.000 0.328 206 T C -2.006 172.202 174.700 -0.821 0.000 1.598 206 T CA -0.806 60.648 62.100 -1.077 0.000 1.043 206 T CB 1.272 69.715 68.868 -0.709 0.000 1.447 206 T HN 0.806 nan 8.240 nan 0.000 0.491 207 E N 1.414 121.326 120.200 -0.481 0.000 2.191 207 E HA 0.645 4.995 4.350 -0.000 0.000 0.274 207 E C -1.104 175.445 176.600 -0.085 0.000 0.948 207 E CA -0.813 55.441 56.400 -0.245 0.000 0.802 207 E CB 1.834 31.472 29.700 -0.103 0.000 1.137 207 E HN 0.535 nan 8.360 nan 0.000 0.397 208 S N 3.233 118.912 115.700 -0.036 0.000 2.668 208 S HA 0.460 4.930 4.470 -0.000 0.000 0.277 208 S C -2.817 171.812 174.600 0.048 0.000 1.170 208 S CA -1.276 56.931 58.200 0.012 0.000 0.994 208 S CB 1.384 64.577 63.200 -0.012 0.000 1.051 208 S HN 0.302 nan 8.310 nan 0.000 0.484 209 P HA 0.202 nan 4.420 nan 0.000 0.269 209 P C 0.140 177.500 177.300 0.101 0.000 1.217 209 P CA -0.035 63.093 63.100 0.046 0.000 0.783 209 P CB 0.409 32.086 31.700 -0.039 0.000 0.898 210 T N 0.338 114.927 114.554 0.057 0.000 2.852 210 T HA 0.319 4.669 4.350 -0.000 0.000 0.281 210 T C -0.277 174.441 174.700 0.030 0.000 0.993 210 T CA -0.498 61.656 62.100 0.090 0.000 0.933 210 T CB 0.016 68.944 68.868 0.099 0.000 1.187 210 T HN 0.462 nan 8.240 nan 0.000 0.559 211 N N 0.010 118.763 118.700 0.088 0.000 2.249 211 N HA 0.482 5.222 4.740 -0.000 0.000 0.296 211 N C -2.434 172.973 175.510 -0.171 0.000 1.051 211 N CA -1.763 51.303 53.050 0.026 0.000 0.815 211 N CB 2.263 40.966 38.487 0.360 0.000 1.487 211 N HN 0.215 nan 8.380 nan 0.000 0.475 212 P HA 0.231 nan 4.420 nan 0.000 0.272 212 P C -0.472 176.434 177.300 -0.657 0.000 1.408 212 P CA 0.019 62.790 63.100 -0.549 0.000 0.996 212 P CB -0.044 31.302 31.700 -0.591 0.000 1.481 213 F N -0.314 119.495 119.950 -0.236 0.000 2.660 213 F HA 0.248 4.775 4.527 -0.000 0.000 0.302 213 F C 1.036 176.830 175.800 -0.010 0.000 1.103 213 F CA -0.594 57.250 58.000 -0.261 0.000 1.340 213 F CB -0.838 37.995 39.000 -0.278 0.000 1.048 213 F HN -0.325 nan 8.300 nan 0.000 0.551 214 L N -0.196 121.032 121.223 0.008 0.000 3.905 214 L HA -0.314 4.026 4.340 -0.000 0.000 0.437 214 L C 0.589 177.588 176.870 0.215 0.000 1.152 214 L CA 0.531 55.369 54.840 -0.004 0.000 0.935 214 L CB -1.879 40.159 42.059 -0.034 0.000 1.841 214 L HN 0.111 nan 8.230 nan 0.000 0.998 215 R N -0.383 120.268 120.500 0.253 0.000 2.570 215 R HA 0.295 4.635 4.340 -0.000 0.000 0.277 215 R C 0.145 176.547 176.300 0.170 0.000 1.039 215 R CA 0.113 56.388 56.100 0.291 0.000 1.065 215 R CB 0.338 30.767 30.300 0.215 0.000 0.964 215 R HN 0.294 nan 8.270 nan 0.000 0.428 216 C N 1.820 121.210 119.300 0.152 0.000 2.397 216 C HA 0.598 5.058 4.460 -0.000 0.000 0.343 216 C C 0.339 175.361 174.990 0.053 0.000 1.188 216 C CA -0.798 58.252 59.018 0.054 0.000 1.992 216 C CB 1.713 29.443 27.740 -0.017 0.000 2.358 216 C HN 0.462 nan 8.230 nan 0.000 0.518 217 V N 1.662 121.598 119.914 0.036 0.000 2.495 217 V HA 0.245 4.365 4.120 -0.000 0.000 0.298 217 V C -0.092 176.016 176.094 0.024 0.000 1.031 217 V CA -0.088 62.245 62.300 0.055 0.000 0.871 217 V CB 1.717 33.605 31.823 0.108 0.000 0.988 217 V HN 0.915 nan 8.190 nan 0.000 0.432 218 D N 4.386 124.794 120.400 0.013 0.000 2.540 218 D HA 0.072 4.712 4.640 -0.000 0.000 0.237 218 D C 1.163 177.475 176.300 0.021 0.000 1.181 218 D CA 0.266 54.263 54.000 -0.004 0.000 1.119 218 D CB 0.122 40.916 40.800 -0.009 0.000 1.119 218 D HN 0.452 nan 8.370 nan 0.000 0.498 219 I N 2.011 122.596 120.570 0.025 0.000 2.094 219 I HA -0.389 3.781 4.170 -0.000 0.000 0.236 219 I C 2.410 178.552 176.117 0.042 0.000 1.016 219 I CA 1.953 63.279 61.300 0.042 0.000 1.294 219 I CB -0.436 37.579 38.000 0.025 0.000 1.006 219 I HN 0.447 nan 8.210 nan 0.000 0.397 220 E N 0.631 120.850 120.200 0.032 0.000 2.113 220 E HA -0.351 3.999 4.350 -0.000 0.000 0.210 220 E C 2.122 178.746 176.600 0.039 0.000 1.040 220 E CA 2.453 58.876 56.400 0.039 0.000 0.847 220 E CB -0.380 29.334 29.700 0.024 0.000 0.755 220 E HN 0.377 nan 8.360 nan 0.000 0.459 221 L N 0.392 121.630 121.223 0.024 0.000 1.970 221 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 221 L C 2.446 179.316 176.870 0.001 0.000 1.071 221 L CA 1.927 56.775 54.840 0.015 0.000 0.751 221 L CB -0.823 41.241 42.059 0.009 0.000 0.889 221 L HN 0.196 nan 8.230 nan 0.000 0.432 222 V N -0.054 119.856 119.914 -0.008 0.000 2.252 222 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 222 V C 2.594 178.658 176.094 -0.050 0.000 1.056 222 V CA 2.061 64.331 62.300 -0.051 0.000 1.022 222 V CB -1.256 30.566 31.823 -0.002 0.000 0.641 222 V HN 0.620 nan 8.190 nan 0.000 0.445 223 S N -0.572 115.127 115.700 -0.003 0.000 2.380 223 S HA -0.336 4.134 4.470 -0.000 0.000 0.229 223 S C 1.950 176.550 174.600 -0.001 0.000 1.043 223 S CA 2.158 60.327 58.200 -0.051 0.000 1.038 223 S CB -0.369 62.898 63.200 0.111 0.000 0.872 223 S HN 0.602 nan 8.310 nan 0.000 0.456 224 K N 1.090 121.541 120.400 0.084 0.000 1.973 224 K HA -0.001 4.319 4.320 -0.000 0.000 0.212 224 K C 2.085 178.713 176.600 0.048 0.000 1.047 224 K CA 1.240 57.591 56.287 0.106 0.000 0.937 224 K CB -0.412 32.126 32.500 0.064 0.000 0.721 224 K HN 0.238 nan 8.250 nan 0.000 0.440 225 L N 0.576 121.795 121.223 -0.007 0.000 2.051 225 L HA -0.355 3.985 4.340 -0.000 0.000 0.214 225 L C 2.689 179.532 176.870 -0.046 0.000 1.076 225 L CA 1.393 56.213 54.840 -0.033 0.000 0.758 225 L CB -0.752 41.264 42.059 -0.073 0.000 0.890 225 L HN 0.460 nan 8.230 nan 0.000 0.433 226 C N -1.070 118.173 119.300 -0.094 0.000 2.473 226 C HA -0.157 4.303 4.460 -0.000 0.000 0.279 226 C C 2.592 177.551 174.990 -0.052 0.000 1.250 226 C CA 0.575 59.528 59.018 -0.109 0.000 1.713 226 C CB -1.190 26.447 27.740 -0.172 0.000 2.066 226 C HN 0.516 nan 8.230 nan 0.000 0.474 227 H N 0.110 119.198 119.070 0.030 0.000 2.492 227 H HA -0.181 4.375 4.556 -0.000 0.000 0.296 227 H C 2.201 177.541 175.328 0.021 0.000 1.095 227 H CA 1.557 57.622 56.048 0.029 0.000 1.281 227 H CB -0.054 29.724 29.762 0.026 0.000 1.374 227 H HN 0.605 nan 8.280 nan 0.000 0.545 228 E N 0.619 120.889 120.200 0.117 0.000 2.107 228 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 228 E C 1.040 177.671 176.600 0.052 0.000 0.982 228 E CA 0.719 57.161 56.400 0.070 0.000 0.809 228 E CB 0.333 30.059 29.700 0.043 0.000 0.756 228 E HN 0.302 nan 8.360 nan 0.000 0.459 229 K N -0.771 119.654 120.400 0.043 0.000 2.410 229 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 229 K C 0.797 177.427 176.600 0.049 0.000 1.023 229 K CA 0.635 56.944 56.287 0.036 0.000 1.149 229 K CB 1.182 33.695 32.500 0.023 0.000 0.859 229 K HN 0.271 nan 8.250 nan 0.000 0.514 230 G N 1.471 110.313 108.800 0.069 0.000 2.189 230 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.267 230 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.267 230 G C 0.428 175.376 174.900 0.080 0.000 0.975 230 G CA 0.432 45.580 45.100 0.080 0.000 0.644 230 G HN 0.549 nan 8.290 nan 0.000 0.537 231 A N -0.438 122.418 122.820 0.060 0.000 2.346 231 A HA 0.740 5.060 4.320 -0.000 0.000 0.252 231 A C 0.524 178.134 177.584 0.043 0.000 1.089 231 A CA 0.025 52.095 52.037 0.055 0.000 0.797 231 A CB 0.495 19.522 19.000 0.044 0.000 1.047 231 A HN 0.808 nan 8.150 nan 0.000 0.494 232 L N 0.949 122.210 121.223 0.064 0.000 2.325 232 L HA 0.502 4.842 4.340 -0.000 0.000 0.278 232 L C -0.906 176.003 176.870 0.065 0.000 1.023 232 L CA -0.819 54.059 54.840 0.064 0.000 0.811 232 L CB 1.889 43.998 42.059 0.082 0.000 1.249 232 L HN 0.436 nan 8.230 nan 0.000 0.431 233 V N 1.713 121.645 119.914 0.030 0.000 2.378 233 V HA 0.273 4.393 4.120 -0.000 0.000 0.288 233 V C -0.403 175.715 176.094 0.040 0.000 1.016 233 V CA -0.632 61.703 62.300 0.058 0.000 0.840 233 V CB 1.572 33.404 31.823 0.015 0.000 0.994 233 V HN 0.853 nan 8.190 nan 0.000 0.431 234 C N 7.748 127.055 119.300 0.011 0.000 2.340 234 C HA 0.733 5.193 4.460 -0.000 0.000 0.323 234 C C -0.626 174.284 174.990 -0.134 0.000 1.260 234 C CA -0.418 58.617 59.018 0.029 0.000 1.464 234 C CB -0.234 27.624 27.740 0.198 0.000 2.156 234 C HN 0.739 nan 8.230 nan 0.000 0.476 235 I N 5.397 125.881 120.570 -0.143 0.000 2.404 235 I HA 0.342 4.512 4.170 -0.000 0.000 0.293 235 I C -0.021 175.950 176.117 -0.244 0.000 0.992 235 I CA 0.017 61.167 61.300 -0.249 0.000 1.149 235 I CB 1.589 39.493 38.000 -0.160 0.000 1.315 235 I HN 0.670 nan 8.210 nan 0.000 0.446 236 D N 5.243 125.456 120.400 -0.311 0.000 2.500 236 D HA 0.245 4.885 4.640 -0.000 0.000 0.219 236 D C 0.980 177.166 176.300 -0.190 0.000 1.137 236 D CA -0.214 53.647 54.000 -0.231 0.000 0.946 236 D CB 0.814 41.515 40.800 -0.166 0.000 1.022 236 D HN 0.754 nan 8.370 nan 0.000 0.518 237 G N 2.467 111.085 108.800 -0.304 0.000 3.374 237 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.252 237 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.252 237 G C 1.329 176.311 174.900 0.137 0.000 1.326 237 G CA -0.079 44.956 45.100 -0.108 0.000 1.133 237 G HN 0.388 nan 8.290 nan 0.000 0.528 238 T N 1.003 115.622 114.554 0.108 0.000 2.580 238 T HA -0.214 4.136 4.350 -0.000 0.000 0.265 238 T C 1.900 176.844 174.700 0.407 0.000 1.063 238 T CA 1.259 63.509 62.100 0.249 0.000 1.170 238 T CB -0.322 68.561 68.868 0.026 0.000 0.863 238 T HN 0.280 nan 8.240 nan 0.000 0.418 239 F N 1.480 121.664 119.950 0.391 0.000 2.192 239 F HA -0.073 4.454 4.527 -0.000 0.000 0.301 239 F C 2.447 178.387 175.800 0.232 0.000 1.079 239 F CA 0.732 58.989 58.000 0.428 0.000 1.303 239 F CB -0.934 38.193 39.000 0.212 0.000 1.024 239 F HN 0.166 nan 8.300 nan 0.000 0.494 240 A N -1.297 121.716 122.820 0.322 0.000 1.826 240 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 240 A C 0.815 178.412 177.584 0.021 0.000 1.212 240 A CA 1.662 53.773 52.037 0.124 0.000 0.605 240 A CB -0.759 18.297 19.000 0.093 0.000 0.861 240 A HN 0.273 nan 8.150 nan 0.000 0.447 241 T N -1.695 112.927 114.554 0.115 0.000 0.543 241 T HA -0.048 4.302 4.350 -0.000 0.000 0.774 241 T C -2.454 172.240 174.700 -0.009 0.000 0.992 241 T CA 0.002 62.093 62.100 -0.015 0.000 4.076 241 T CB -0.551 68.216 68.868 -0.169 0.000 2.302 241 T HN 0.235 nan 8.240 nan 0.000 0.398 242 P HA -0.052 nan 4.420 nan 0.000 0.222 242 P C 1.561 178.836 177.300 -0.042 0.000 1.142 242 P CA 1.066 64.144 63.100 -0.036 0.000 0.788 242 P CB 0.028 31.666 31.700 -0.103 0.000 0.767 243 L N -0.921 120.264 121.223 -0.062 0.000 2.095 243 L HA -0.016 4.324 4.340 -0.000 0.000 0.204 243 L C 1.958 178.789 176.870 -0.066 0.000 1.080 243 L CA 1.191 55.997 54.840 -0.056 0.000 0.759 243 L CB -0.871 41.159 42.059 -0.048 0.000 0.914 243 L HN -0.053 nan 8.230 nan 0.000 0.439 244 N N 0.016 118.666 118.700 -0.084 0.000 2.467 244 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 244 N C 0.047 175.489 175.510 -0.114 0.000 1.106 244 N CA 0.240 53.218 53.050 -0.121 0.000 0.892 244 N CB 0.350 38.747 38.487 -0.149 0.000 0.969 244 N HN 0.493 nan 8.380 nan 0.000 0.454 245 Q N -1.210 118.553 119.800 -0.062 0.000 2.686 245 Q HA 0.161 4.501 4.340 -0.000 0.000 0.266 245 Q C -1.822 174.174 176.000 -0.007 0.000 0.965 245 Q CA -0.825 54.950 55.803 -0.046 0.000 0.894 245 Q CB 0.761 29.468 28.738 -0.052 0.000 1.583 245 Q HN -0.241 nan 8.270 nan 0.000 0.405 246 K N 1.784 122.179 120.400 -0.009 0.000 2.724 246 K HA 0.380 4.700 4.320 -0.000 0.000 0.198 246 K C 0.651 177.258 176.600 0.011 0.000 1.099 246 K CA 0.320 56.612 56.287 0.009 0.000 1.025 246 K CB 1.104 33.604 32.500 0.000 0.000 1.509 246 K HN 0.713 nan 8.250 nan 0.000 0.564 247 A N 1.613 124.440 122.820 0.012 0.000 2.023 247 A HA -0.222 4.098 4.320 -0.000 0.000 0.223 247 A C 1.974 179.570 177.584 0.020 0.000 1.180 247 A CA 1.521 53.562 52.037 0.006 0.000 0.659 247 A CB -0.503 18.489 19.000 -0.014 0.000 0.817 247 A HN 0.545 nan 8.150 nan 0.000 0.466 248 L N -1.326 119.912 121.223 0.024 0.000 2.017 248 L HA -0.228 4.112 4.340 -0.000 0.000 0.208 248 L C 3.122 180.010 176.870 0.029 0.000 1.073 248 L CA 1.289 56.147 54.840 0.031 0.000 0.745 248 L CB -0.575 41.501 42.059 0.028 0.000 0.894 248 L HN 0.473 nan 8.230 nan 0.000 0.432 249 A N -0.492 122.340 122.820 0.019 0.000 2.015 249 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 249 A C 2.126 179.721 177.584 0.018 0.000 1.163 249 A CA 1.028 53.074 52.037 0.014 0.000 0.646 249 A CB -0.529 18.475 19.000 0.005 0.000 0.806 249 A HN 0.366 nan 8.150 nan 0.000 0.448 250 L N -1.718 119.517 121.223 0.021 0.000 2.456 250 L HA -0.010 4.330 4.340 -0.000 0.000 0.224 250 L C 1.875 178.775 176.870 0.051 0.000 1.148 250 L CA 1.295 56.151 54.840 0.025 0.000 0.825 250 L CB -0.546 41.522 42.059 0.016 0.000 0.937 250 L HN 0.667 nan 8.230 nan 0.000 0.450 251 G N -1.092 107.748 108.800 0.067 0.000 2.316 251 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.203 251 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.203 251 G C 0.550 175.572 174.900 0.204 0.000 0.999 251 G CA -0.087 45.089 45.100 0.125 0.000 0.649 251 G HN 0.469 nan 8.290 nan 0.000 0.489 252 A N 0.626 123.522 122.820 0.126 0.000 2.547 252 A HA 0.442 4.762 4.320 -0.000 0.000 0.233 252 A C 1.216 178.879 177.584 0.132 0.000 1.067 252 A CA 1.279 53.381 52.037 0.109 0.000 0.763 252 A CB 0.201 19.228 19.000 0.044 0.000 1.007 252 A HN 0.251 nan 8.150 nan 0.000 0.506 253 D N 0.065 120.546 120.400 0.136 0.000 2.201 253 D HA 0.146 4.786 4.640 -0.000 0.000 0.209 253 D C 0.122 176.466 176.300 0.073 0.000 0.961 253 D CA 1.222 55.303 54.000 0.134 0.000 0.861 253 D CB 0.093 40.989 40.800 0.159 0.000 0.997 253 D HN 0.453 nan 8.370 nan 0.000 0.486 254 L N 0.655 121.909 121.223 0.052 0.000 2.431 254 L HA 0.421 4.761 4.340 -0.000 0.000 0.266 254 L C -0.934 175.937 176.870 0.003 0.000 0.978 254 L CA -0.783 54.075 54.840 0.030 0.000 0.822 254 L CB 3.396 45.476 42.059 0.035 0.000 1.310 254 L HN -0.284 nan 8.230 nan 0.000 0.409 255 V N 4.888 124.793 119.914 -0.016 0.000 2.680 255 V HA 0.784 4.904 4.120 -0.000 0.000 0.309 255 V C -1.310 174.719 176.094 -0.108 0.000 1.052 255 V CA -0.456 61.793 62.300 -0.085 0.000 0.908 255 V CB 2.128 33.910 31.823 -0.069 0.000 1.001 255 V HN 0.613 nan 8.190 nan 0.000 0.431 256 L N 4.454 125.537 121.223 -0.232 0.000 2.472 256 L HA 0.779 5.119 4.340 -0.000 0.000 0.260 256 L C -0.844 175.829 176.870 -0.327 0.000 0.963 256 L CA -0.350 54.394 54.840 -0.160 0.000 0.829 256 L CB 2.289 44.324 42.059 -0.041 0.000 1.348 256 L HN 0.739 nan 8.230 nan 0.000 0.408 257 H N 0.466 119.521 119.070 -0.025 0.000 2.894 257 H HA 0.485 5.041 4.556 0.000 0.000 0.368 257 H C -0.946 174.333 175.328 -0.082 0.000 1.181 257 H CA -0.878 55.148 56.048 -0.037 0.000 1.146 257 H CB 2.312 32.069 29.762 -0.008 0.000 1.839 257 H HN 0.726 nan 8.280 nan 0.000 0.557 258 S N 0.922 116.625 115.700 0.004 0.000 2.835 258 S HA 0.292 4.762 4.470 -0.000 0.000 0.286 258 S C 1.267 175.794 174.600 -0.120 0.000 1.194 258 S CA -0.207 57.920 58.200 -0.122 0.000 1.031 258 S CB -0.365 62.675 63.200 -0.267 0.000 1.216 258 S HN 0.707 nan 8.310 nan 0.000 0.502 259 A N 3.823 126.602 122.820 -0.069 0.000 2.204 259 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 259 A C 2.085 179.598 177.584 -0.119 0.000 1.165 259 A CA 2.200 54.193 52.037 -0.074 0.000 0.671 259 A CB -1.246 17.717 19.000 -0.061 0.000 0.792 259 A HN 0.758 nan 8.150 nan 0.000 0.473 260 T N -0.165 114.288 114.554 -0.169 0.000 2.849 260 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 260 T C 1.755 176.281 174.700 -0.291 0.000 1.066 260 T CA 1.605 63.581 62.100 -0.206 0.000 1.130 260 T CB -0.060 68.668 68.868 -0.232 0.000 0.864 260 T HN 0.589 nan 8.240 nan 0.000 0.481 261 K N 0.242 120.408 120.400 -0.390 0.000 2.189 261 K HA 0.226 4.546 4.320 -0.000 0.000 0.218 261 K C 1.848 178.196 176.600 -0.419 0.000 1.031 261 K CA 0.560 56.484 56.287 -0.605 0.000 0.962 261 K CB -0.816 31.054 32.500 -1.049 0.000 1.005 261 K HN 0.230 nan 8.250 nan 0.000 0.459 262 F N 2.039 121.923 119.950 -0.110 0.000 2.147 262 F HA 0.089 4.616 4.527 0.000 0.000 0.291 262 F C 2.518 178.302 175.800 -0.026 0.000 1.093 262 F CA 0.603 58.592 58.000 -0.018 0.000 1.263 262 F CB -0.958 38.066 39.000 0.040 0.000 1.036 262 F HN -0.058 nan 8.300 nan 0.000 0.481 263 L N -0.259 121.043 121.223 0.132 0.000 2.034 263 L HA -0.267 4.073 4.340 -0.000 0.000 0.217 263 L C 2.569 179.465 176.870 0.043 0.000 1.077 263 L CA 1.800 56.662 54.840 0.037 0.000 0.769 263 L CB -1.443 40.593 42.059 -0.038 0.000 0.890 263 L HN 0.343 nan 8.230 nan 0.000 0.435 264 G N -1.638 107.177 108.800 0.025 0.000 2.492 264 G HA2 0.055 4.015 3.960 -0.000 0.000 0.214 264 G HA3 0.055 4.015 3.960 -0.000 0.000 0.214 264 G C 1.264 176.271 174.900 0.179 0.000 1.147 264 G CA 0.481 45.612 45.100 0.051 0.000 0.809 264 G HN 0.535 nan 8.290 nan 0.000 0.533 265 G N -0.114 108.734 108.800 0.081 0.000 2.439 265 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.305 265 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.305 265 G C 0.553 175.395 174.900 -0.096 0.000 0.966 265 G CA 1.381 46.497 45.100 0.026 0.000 0.890 265 G HN 0.662 nan 8.290 nan 0.000 0.513 266 H N -1.230 117.814 119.070 -0.044 0.000 3.398 266 H HA 0.206 4.762 4.556 -0.000 0.000 0.260 266 H C 1.312 176.602 175.328 -0.063 0.000 1.189 266 H CA -0.124 55.903 56.048 -0.034 0.000 1.145 266 H CB 0.453 30.200 29.762 -0.025 0.000 1.599 266 H HN 0.320 nan 8.280 nan 0.000 0.615 267 N N 1.908 120.597 118.700 -0.017 0.000 2.708 267 N HA -0.164 4.576 4.740 -0.000 0.000 0.249 267 N C -0.591 174.884 175.510 -0.059 0.000 1.097 267 N CA 1.493 54.495 53.050 -0.079 0.000 0.710 267 N CB -0.993 37.428 38.487 -0.111 0.000 1.032 267 N HN 0.722 nan 8.380 nan 0.000 0.551 268 D N -1.748 118.638 120.400 -0.024 0.000 2.620 268 D HA 0.348 4.988 4.640 -0.000 0.000 0.260 268 D C 0.112 176.389 176.300 -0.038 0.000 1.367 268 D CA -0.401 53.582 54.000 -0.028 0.000 0.805 268 D CB 0.163 40.961 40.800 -0.002 0.000 1.096 268 D HN 0.094 nan 8.370 nan 0.000 0.488 269 V N -0.204 119.679 119.914 -0.052 0.000 3.036 269 V HA 0.358 4.478 4.120 -0.000 0.000 0.280 269 V C -2.093 173.957 176.094 -0.074 0.000 1.497 269 V CA -0.846 61.422 62.300 -0.054 0.000 0.982 269 V CB 1.925 33.722 31.823 -0.043 0.000 1.171 269 V HN 0.129 nan 8.190 nan 0.000 0.444 270 L N 5.127 126.308 121.223 -0.070 0.000 2.334 270 L HA 1.048 5.388 4.340 -0.000 0.000 0.273 270 L C 0.033 176.861 176.870 -0.070 0.000 1.013 270 L CA -0.300 54.490 54.840 -0.083 0.000 0.816 270 L CB 1.683 43.696 42.059 -0.076 0.000 1.278 270 L HN 1.093 nan 8.230 nan 0.000 0.431 271 A N 1.308 124.078 122.820 -0.082 0.000 2.586 271 A HA 0.683 5.003 4.320 -0.000 0.000 0.296 271 A C -0.839 176.699 177.584 -0.077 0.000 1.040 271 A CA -0.082 51.916 52.037 -0.066 0.000 0.701 271 A CB 1.230 20.197 19.000 -0.055 0.000 1.277 271 A HN 0.804 nan 8.150 nan 0.000 0.413 272 G N -0.859 107.901 108.800 -0.068 0.000 2.537 272 G HA2 0.849 4.809 3.960 -0.000 0.000 0.308 272 G HA3 0.849 4.809 3.960 -0.000 0.000 0.308 272 G C -0.335 174.531 174.900 -0.056 0.000 1.237 272 G CA -0.140 44.918 45.100 -0.069 0.000 0.968 272 G HN 2.444 nan 8.290 nan 0.000 0.481 273 C N -0.454 118.825 119.300 -0.034 0.000 3.090 273 C HA 0.804 5.264 4.460 -0.000 0.000 0.347 273 C C -0.984 174.006 174.990 -0.000 0.000 1.147 273 C CA -1.118 57.886 59.018 -0.025 0.000 1.305 273 C CB 0.243 27.980 27.740 -0.005 0.000 1.692 273 C HN 0.719 nan 8.230 nan 0.000 0.506 274 I N 2.989 123.545 120.570 -0.023 0.000 2.545 274 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 274 I C -0.090 176.025 176.117 -0.003 0.000 1.040 274 I CA -0.051 61.241 61.300 -0.013 0.000 1.068 274 I CB 2.442 40.418 38.000 -0.040 0.000 1.251 274 I HN 0.893 nan 8.210 nan 0.000 0.424 275 S N 3.200 118.910 115.700 0.016 0.000 2.542 275 S HA 0.990 5.460 4.470 -0.000 0.000 0.293 275 S C -0.180 174.429 174.600 0.015 0.000 1.089 275 S CA -0.775 57.435 58.200 0.016 0.000 0.961 275 S CB 2.374 65.595 63.200 0.036 0.000 1.062 275 S HN 1.054 nan 8.310 nan 0.000 0.483 276 G N 1.005 109.811 108.800 0.010 0.000 2.335 276 G HA2 0.500 4.460 3.960 -0.000 0.000 0.291 276 G HA3 0.500 4.460 3.960 -0.000 0.000 0.291 276 G C -3.585 171.321 174.900 0.010 0.000 1.261 276 G CA -0.756 44.353 45.100 0.015 0.000 0.871 276 G HN 0.526 nan 8.290 nan 0.000 0.491 277 P HA 0.207 nan 4.420 nan 0.000 0.271 277 P C 1.256 178.558 177.300 0.004 0.000 1.216 277 P CA -0.330 62.775 63.100 0.009 0.000 0.776 277 P CB 1.607 33.314 31.700 0.012 0.000 0.881 278 L N 2.968 124.191 121.223 0.001 0.000 1.978 278 L HA -0.240 4.100 4.340 -0.000 0.000 0.218 278 L C 2.556 179.424 176.870 -0.003 0.000 1.075 278 L CA 1.928 56.767 54.840 -0.003 0.000 0.767 278 L CB -0.483 41.574 42.059 -0.003 0.000 0.890 278 L HN 0.463 nan 8.230 nan 0.000 0.434 279 K N -0.260 120.140 120.400 -0.001 0.000 2.259 279 K HA -0.251 4.069 4.320 -0.000 0.000 0.206 279 K C 1.842 178.443 176.600 0.003 0.000 1.044 279 K CA 1.740 58.027 56.287 0.000 0.000 0.931 279 K CB -0.127 32.374 32.500 0.003 0.000 0.726 279 K HN 0.418 nan 8.250 nan 0.000 0.467 280 L N -0.777 120.449 121.223 0.005 0.000 2.276 280 L HA -0.081 4.259 4.340 -0.000 0.000 0.194 280 L C 2.386 179.255 176.870 -0.002 0.000 1.099 280 L CA 0.481 55.326 54.840 0.008 0.000 0.800 280 L CB -0.587 41.483 42.059 0.019 0.000 0.994 280 L HN -0.030 nan 8.230 nan 0.000 0.475 281 V N 0.498 120.408 119.914 -0.006 0.000 2.278 281 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 281 V C 2.723 178.799 176.094 -0.030 0.000 1.062 281 V CA 2.690 64.978 62.300 -0.019 0.000 1.038 281 V CB -0.319 31.493 31.823 -0.019 0.000 0.646 281 V HN 0.727 nan 8.190 nan 0.000 0.447 282 S N -0.863 114.823 115.700 -0.025 0.000 2.365 282 S HA -0.296 4.174 4.470 -0.000 0.000 0.225 282 S C 1.902 176.479 174.600 -0.038 0.000 1.039 282 S CA 1.723 59.903 58.200 -0.033 0.000 1.033 282 S CB -0.810 62.377 63.200 -0.021 0.000 0.887 282 S HN 0.749 nan 8.310 nan 0.000 0.447 283 E N 1.243 121.429 120.200 -0.023 0.000 2.130 283 E HA -0.134 4.216 4.350 -0.000 0.000 0.196 283 E C 2.086 178.674 176.600 -0.021 0.000 0.998 283 E CA 1.515 57.904 56.400 -0.017 0.000 0.806 283 E CB -0.376 29.320 29.700 -0.005 0.000 0.738 283 E HN 0.684 nan 8.360 nan 0.000 0.459 284 I N 0.067 120.622 120.570 -0.026 0.000 2.193 284 I HA -0.228 3.942 4.170 -0.000 0.000 0.240 284 I C 2.738 178.837 176.117 -0.031 0.000 1.084 284 I CA 0.867 62.153 61.300 -0.025 0.000 1.365 284 I CB -0.407 37.571 38.000 -0.038 0.000 1.064 284 I HN 0.005 nan 8.210 nan 0.000 0.410 285 R N 1.735 122.188 120.500 -0.078 0.000 2.119 285 R HA -0.245 4.095 4.340 -0.000 0.000 0.246 285 R C 2.080 178.223 176.300 -0.262 0.000 1.146 285 R CA 2.233 58.239 56.100 -0.157 0.000 0.962 285 R CB -0.317 29.873 30.300 -0.183 0.000 0.863 285 R HN 0.322 nan 8.270 nan 0.000 0.442 286 N N 0.338 118.941 118.700 -0.163 0.000 2.025 286 N HA -0.193 4.547 4.740 -0.000 0.000 0.194 286 N C 1.559 177.060 175.510 -0.016 0.000 1.044 286 N CA 1.575 54.569 53.050 -0.094 0.000 0.851 286 N CB -0.555 37.913 38.487 -0.032 0.000 1.036 286 N HN 0.244 nan 8.380 nan 0.000 0.422 287 L N 0.564 121.792 121.223 0.008 0.000 2.127 287 L HA -0.158 4.182 4.340 -0.000 0.000 0.211 287 L C 2.145 179.059 176.870 0.073 0.000 1.089 287 L CA 1.827 56.692 54.840 0.041 0.000 0.757 287 L CB -0.994 41.087 42.059 0.037 0.000 0.899 287 L HN 0.320 nan 8.230 nan 0.000 0.434 288 H N -0.998 118.054 119.070 -0.031 0.000 2.321 288 H HA -0.184 4.372 4.556 0.000 0.000 0.300 288 H C 2.141 177.543 175.328 0.122 0.000 1.087 288 H CA 2.380 58.431 56.048 0.005 0.000 1.319 288 H CB -0.458 29.273 29.762 -0.052 0.000 1.379 288 H HN 0.615 nan 8.280 nan 0.000 0.501 289 H N -0.995 118.068 119.070 -0.011 0.000 2.492 289 H HA -0.107 4.449 4.556 -0.000 0.000 0.296 289 H C 2.002 177.353 175.328 0.038 0.000 1.095 289 H CA 1.004 57.072 56.048 0.032 0.000 1.281 289 H CB 0.155 29.969 29.762 0.086 0.000 1.374 289 H HN 0.376 nan 8.280 nan 0.000 0.545 290 I N 0.067 120.712 120.570 0.124 0.000 2.364 290 I HA -0.190 3.980 4.170 -0.000 0.000 0.241 290 I C 1.911 178.049 176.117 0.036 0.000 1.082 290 I CA 0.565 61.913 61.300 0.080 0.000 1.401 290 I CB -0.052 37.986 38.000 0.062 0.000 1.126 290 I HN 0.170 nan 8.210 nan 0.000 0.429 291 L N 1.236 122.470 121.223 0.019 0.000 2.349 291 L HA -0.057 4.283 4.340 -0.000 0.000 0.220 291 L C 1.009 177.870 176.870 -0.014 0.000 1.130 291 L CA 0.663 55.512 54.840 0.014 0.000 0.791 291 L CB -1.631 40.449 42.059 0.034 0.000 0.918 291 L HN 0.558 nan 8.230 nan 0.000 0.444 292 G N 0.943 109.698 108.800 -0.075 0.000 2.296 292 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.263 292 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.263 292 G C 0.546 175.414 174.900 -0.052 0.000 0.887 292 G CA 0.283 45.329 45.100 -0.090 0.000 1.318 292 G HN 0.560 nan 8.290 nan 0.000 0.403 293 G N 0.280 109.040 108.800 -0.066 0.000 3.993 293 G HA2 0.717 4.677 3.960 -0.000 0.000 0.294 293 G HA3 0.717 4.677 3.960 -0.000 0.000 0.294 293 G C 0.818 175.850 174.900 0.219 0.000 1.043 293 G CA 0.838 45.998 45.100 0.101 0.000 0.839 293 G HN 1.771 nan 8.290 nan 0.000 0.516 294 A N 0.117 123.036 122.820 0.165 0.000 2.615 294 A HA 0.348 4.668 4.320 -0.000 0.000 0.230 294 A C 0.057 177.724 177.584 0.139 0.000 1.062 294 A CA 0.239 52.416 52.037 0.233 0.000 0.758 294 A CB 0.384 19.475 19.000 0.153 0.000 0.995 294 A HN 0.907 nan 8.150 nan 0.000 0.511 295 L N 2.022 123.316 121.223 0.118 0.000 2.295 295 L HA 0.331 4.671 4.340 -0.000 0.000 0.285 295 L C 0.412 177.299 176.870 0.028 0.000 1.035 295 L CA -0.512 54.360 54.840 0.053 0.000 0.806 295 L CB 1.003 43.083 42.059 0.035 0.000 1.214 295 L HN 0.824 nan 8.230 nan 0.000 0.426 296 N N 5.383 124.086 118.700 0.006 0.000 2.513 296 N HA 0.107 4.847 4.740 -0.000 0.000 0.268 296 N C -1.981 173.522 175.510 -0.010 0.000 1.180 296 N CA -1.115 51.927 53.050 -0.013 0.000 0.948 296 N CB 1.629 40.103 38.487 -0.022 0.000 1.083 296 N HN 0.469 nan 8.380 nan 0.000 0.455 297 P HA -0.163 nan 4.420 nan 0.000 0.215 297 P C 0.987 178.298 177.300 0.019 0.000 1.163 297 P CA 1.407 64.500 63.100 -0.011 0.000 0.894 297 P CB 0.200 31.874 31.700 -0.044 0.000 0.791 298 N N -0.586 118.112 118.700 -0.003 0.000 2.091 298 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 298 N C 1.704 177.245 175.510 0.051 0.000 1.021 298 N CA 1.820 54.880 53.050 0.016 0.000 0.862 298 N CB -0.752 37.724 38.487 -0.020 0.000 1.018 298 N HN 0.104 nan 8.380 nan 0.000 0.429 299 A N 1.331 124.162 122.820 0.018 0.000 1.858 299 A HA -0.011 4.309 4.320 -0.000 0.000 0.216 299 A C 2.480 180.072 177.584 0.013 0.000 1.190 299 A CA 2.076 54.117 52.037 0.007 0.000 0.617 299 A CB -0.995 17.999 19.000 -0.009 0.000 0.827 299 A HN 0.335 nan 8.150 nan 0.000 0.443 300 A N -1.242 121.590 122.820 0.019 0.000 1.884 300 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 300 A C 2.169 179.761 177.584 0.014 0.000 1.197 300 A CA 2.046 54.089 52.037 0.011 0.000 0.637 300 A CB -1.108 17.905 19.000 0.021 0.000 0.827 300 A HN 0.802 nan 8.150 nan 0.000 0.450 301 Y N 0.478 120.748 120.300 -0.049 0.000 2.053 301 Y HA -0.248 4.302 4.550 -0.000 0.000 0.277 301 Y C 2.124 177.986 175.900 -0.063 0.000 1.159 301 Y CA 2.083 60.152 58.100 -0.052 0.000 1.125 301 Y CB -0.467 37.962 38.460 -0.052 0.000 0.969 301 Y HN 0.240 nan 8.280 nan 0.000 0.492 302 L N -0.314 120.930 121.223 0.034 0.000 2.051 302 L HA -0.331 4.009 4.340 -0.000 0.000 0.214 302 L C 2.494 179.257 176.870 -0.179 0.000 1.076 302 L CA 1.929 56.723 54.840 -0.076 0.000 0.758 302 L CB -0.733 41.314 42.059 -0.020 0.000 0.890 302 L HN 0.370 nan 8.230 nan 0.000 0.433 303 I N -0.307 120.186 120.570 -0.129 0.000 2.142 303 I HA -0.326 3.844 4.170 -0.000 0.000 0.240 303 I C 2.477 178.495 176.117 -0.165 0.000 1.078 303 I CA 1.471 62.702 61.300 -0.116 0.000 1.343 303 I CB -0.199 37.752 38.000 -0.081 0.000 1.046 303 I HN 0.163 nan 8.210 nan 0.000 0.405 304 I N 0.186 120.628 120.570 -0.213 0.000 2.185 304 I HA -0.372 3.798 4.170 -0.000 0.000 0.246 304 I C 2.785 178.716 176.117 -0.309 0.000 1.088 304 I CA 1.389 62.540 61.300 -0.249 0.000 1.347 304 I CB -0.506 37.320 38.000 -0.290 0.000 1.041 304 I HN 0.246 nan 8.210 nan 0.000 0.415 305 R N 0.863 121.089 120.500 -0.456 0.000 2.092 305 R HA -0.130 4.210 4.340 -0.000 0.000 0.231 305 R C 2.287 178.451 176.300 -0.226 0.000 1.119 305 R CA 1.580 57.440 56.100 -0.401 0.000 0.970 305 R CB -0.485 29.535 30.300 -0.467 0.000 0.864 305 R HN 0.468 nan 8.270 nan 0.000 0.440 306 G N 0.568 109.252 108.800 -0.193 0.000 2.404 306 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.215 306 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.215 306 G C 1.451 176.367 174.900 0.027 0.000 1.174 306 G CA 0.418 45.487 45.100 -0.053 0.000 0.780 306 G HN 0.219 nan 8.290 nan 0.000 0.537 307 M N 0.510 120.093 119.600 -0.027 0.000 2.539 307 M HA -0.007 4.473 4.480 -0.000 0.000 0.261 307 M C 2.184 178.485 176.300 0.002 0.000 1.069 307 M CA 0.735 56.027 55.300 -0.013 0.000 1.081 307 M CB -0.221 32.341 32.600 -0.063 0.000 1.412 307 M HN 0.072 nan 8.290 nan 0.000 0.482 308 K N 0.228 120.616 120.400 -0.020 0.000 2.209 308 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 308 K C 1.612 178.289 176.600 0.128 0.000 1.048 308 K CA 1.663 57.949 56.287 -0.002 0.000 0.940 308 K CB -0.405 32.069 32.500 -0.044 0.000 0.729 308 K HN 0.447 nan 8.250 nan 0.000 0.451 309 T N -1.503 113.134 114.554 0.139 0.000 3.331 309 T HA 0.160 4.510 4.350 -0.000 0.000 0.282 309 T C 1.178 175.982 174.700 0.173 0.000 1.010 309 T CA -0.438 61.750 62.100 0.146 0.000 0.928 309 T CB 0.051 68.965 68.868 0.077 0.000 1.154 309 T HN -0.113 nan 8.240 nan 0.000 0.516 310 L N 2.929 124.314 121.223 0.269 0.000 1.943 310 L HA -0.055 4.285 4.340 -0.000 0.000 0.215 310 L C 2.685 179.701 176.870 0.243 0.000 1.074 310 L CA 2.458 57.423 54.840 0.209 0.000 0.759 310 L CB -0.987 41.142 42.059 0.117 0.000 0.888 310 L HN 0.649 nan 8.230 nan 0.000 0.433 311 H N -0.471 118.602 119.070 0.004 0.000 2.252 311 H HA -0.238 4.318 4.556 -0.000 0.000 0.292 311 H C 2.317 177.656 175.328 0.018 0.000 1.082 311 H CA 2.153 58.203 56.048 0.003 0.000 1.229 311 H CB -1.580 28.185 29.762 0.005 0.000 1.353 311 H HN 0.301 nan 8.280 nan 0.000 0.488 312 L N 0.799 121.733 121.223 -0.481 0.000 2.030 312 L HA -0.257 4.083 4.340 -0.000 0.000 0.222 312 L C 2.935 179.755 176.870 -0.084 0.000 1.082 312 L CA 2.252 56.901 54.840 -0.319 0.000 0.785 312 L CB -0.820 41.025 42.059 -0.356 0.000 0.895 312 L HN 0.342 nan 8.230 nan 0.000 0.439 313 R N -1.151 119.339 120.500 -0.017 0.000 2.064 313 R HA -0.130 4.210 4.340 -0.000 0.000 0.228 313 R C 2.191 178.535 176.300 0.073 0.000 1.144 313 R CA 1.420 57.551 56.100 0.051 0.000 0.932 313 R CB -0.602 29.751 30.300 0.089 0.000 0.833 313 R HN 0.167 nan 8.270 nan 0.000 0.429 314 V N 1.563 121.514 119.914 0.062 0.000 2.250 314 V HA -0.386 3.734 4.120 -0.000 0.000 0.253 314 V C 2.421 178.536 176.094 0.036 0.000 1.065 314 V CA 2.079 64.388 62.300 0.015 0.000 1.039 314 V CB -0.729 31.076 31.823 -0.030 0.000 0.647 314 V HN 0.434 nan 8.190 nan 0.000 0.446 315 Q N -0.727 119.092 119.800 0.032 0.000 1.935 315 Q HA -0.383 3.957 4.340 -0.000 0.000 0.212 315 Q C 2.428 178.457 176.000 0.048 0.000 1.008 315 Q CA 2.655 58.478 55.803 0.033 0.000 0.868 315 Q CB -0.342 28.405 28.738 0.015 0.000 0.946 315 Q HN 0.705 nan 8.270 nan 0.000 0.418 316 Q N 0.303 120.129 119.800 0.044 0.000 2.118 316 Q HA -0.271 4.069 4.340 -0.000 0.000 0.211 316 Q C 1.911 177.970 176.000 0.098 0.000 0.998 316 Q CA 2.395 58.234 55.803 0.059 0.000 0.872 316 Q CB -0.183 28.591 28.738 0.061 0.000 0.925 316 Q HN 0.396 nan 8.270 nan 0.000 0.414 317 Q N -0.427 119.456 119.800 0.138 0.000 2.020 317 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 317 Q C 2.016 178.138 176.000 0.203 0.000 0.982 317 Q CA 1.395 57.327 55.803 0.214 0.000 0.838 317 Q CB -0.457 28.448 28.738 0.280 0.000 0.899 317 Q HN 0.475 nan 8.270 nan 0.000 0.423 318 N N 0.746 119.547 118.700 0.169 0.000 2.060 318 N HA -0.148 4.592 4.740 -0.000 0.000 0.195 318 N C 1.927 177.547 175.510 0.183 0.000 1.028 318 N CA 1.701 54.877 53.050 0.209 0.000 0.861 318 N CB -0.408 38.166 38.487 0.145 0.000 1.029 318 N HN 0.137 nan 8.380 nan 0.000 0.428 319 S N 0.236 115.991 115.700 0.092 0.000 2.361 319 S HA -0.111 4.359 4.470 -0.000 0.000 0.214 319 S C 2.091 176.659 174.600 -0.055 0.000 1.034 319 S CA 1.809 60.015 58.200 0.010 0.000 1.025 319 S CB -1.020 62.160 63.200 -0.034 0.000 0.996 319 S HN 0.384 nan 8.310 nan 0.000 0.422 320 T N 2.935 117.468 114.554 -0.034 0.000 2.668 320 T HA -0.292 4.058 4.350 -0.000 0.000 0.265 320 T C 1.984 176.498 174.700 -0.310 0.000 1.041 320 T CA 1.691 63.768 62.100 -0.037 0.000 1.160 320 T CB -0.941 67.920 68.868 -0.012 0.000 0.857 320 T HN 0.510 nan 8.240 nan 0.000 0.455 321 A N 1.528 124.212 122.820 -0.227 0.000 1.837 321 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 321 A C 2.203 179.514 177.584 -0.455 0.000 1.210 321 A CA 1.865 53.745 52.037 -0.263 0.000 0.632 321 A CB -1.201 17.870 19.000 0.118 0.000 0.843 321 A HN 0.369 nan 8.150 nan 0.000 0.448 322 L N 0.287 121.323 121.223 -0.311 0.000 1.980 322 L HA -0.297 4.043 4.340 -0.000 0.000 0.232 322 L C 2.705 179.447 176.870 -0.212 0.000 1.092 322 L CA 2.697 57.397 54.840 -0.233 0.000 0.808 322 L CB -0.963 41.120 42.059 0.040 0.000 0.908 322 L HN 0.510 nan 8.230 nan 0.000 0.442 323 R N -1.301 119.099 120.500 -0.166 0.000 2.143 323 R HA -0.274 4.066 4.340 -0.000 0.000 0.239 323 R C 2.090 178.359 176.300 -0.051 0.000 1.126 323 R CA 1.975 57.992 56.100 -0.139 0.000 0.927 323 R CB -1.170 28.927 30.300 -0.338 0.000 0.860 323 R HN 0.402 nan 8.270 nan 0.000 0.433 324 M N 0.565 120.136 119.600 -0.048 0.000 2.144 324 M HA -0.151 4.329 4.480 -0.000 0.000 0.260 324 M C 2.465 178.663 176.300 -0.169 0.000 1.067 324 M CA 1.796 56.989 55.300 -0.178 0.000 1.095 324 M CB -1.331 30.891 32.600 -0.629 0.000 1.365 324 M HN 0.312 nan 8.290 nan 0.000 0.406 325 A N 0.259 122.954 122.820 -0.208 0.000 1.842 325 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 325 A C 2.029 179.555 177.584 -0.097 0.000 1.206 325 A CA 2.145 54.086 52.037 -0.160 0.000 0.630 325 A CB -0.934 17.884 19.000 -0.303 0.000 0.839 325 A HN 0.602 nan 8.150 nan 0.000 0.447 326 E N -0.314 119.833 120.200 -0.089 0.000 2.048 326 E HA -0.244 4.106 4.350 -0.000 0.000 0.202 326 E C 1.953 178.520 176.600 -0.054 0.000 1.021 326 E CA 1.578 57.941 56.400 -0.062 0.000 0.825 326 E CB -0.535 29.130 29.700 -0.059 0.000 0.756 326 E HN 0.688 nan 8.360 nan 0.000 0.454 327 I N 1.173 121.715 120.570 -0.046 0.000 2.185 327 I HA -0.330 3.840 4.170 -0.000 0.000 0.246 327 I C 2.512 178.605 176.117 -0.040 0.000 1.088 327 I CA 1.157 62.442 61.300 -0.026 0.000 1.347 327 I CB -0.312 37.686 38.000 -0.002 0.000 1.041 327 I HN 0.141 nan 8.210 nan 0.000 0.415 328 L N 0.124 121.285 121.223 -0.103 0.000 2.005 328 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 328 L C 2.654 179.469 176.870 -0.091 0.000 1.072 328 L CA 1.592 56.328 54.840 -0.174 0.000 0.744 328 L CB -0.541 41.320 42.059 -0.329 0.000 0.895 328 L HN 0.284 nan 8.230 nan 0.000 0.433 329 E N 0.439 120.599 120.200 -0.068 0.000 2.097 329 E HA -0.275 4.075 4.350 -0.000 0.000 0.196 329 E C 2.039 178.613 176.600 -0.043 0.000 1.000 329 E CA 1.626 57.997 56.400 -0.049 0.000 0.804 329 E CB -0.033 29.637 29.700 -0.050 0.000 0.740 329 E HN 0.447 nan 8.360 nan 0.000 0.454 330 A N 0.581 123.379 122.820 -0.035 0.000 2.066 330 A HA -0.113 4.207 4.320 -0.000 0.000 0.218 330 A C 1.133 178.699 177.584 -0.030 0.000 1.157 330 A CA 0.512 52.526 52.037 -0.039 0.000 0.670 330 A CB -0.573 18.402 19.000 -0.042 0.000 0.804 330 A HN 0.436 nan 8.150 nan 0.000 0.453 331 H N 0.784 119.797 119.070 -0.094 0.000 2.897 331 H HA 0.071 4.627 4.556 -0.000 0.000 0.347 331 H C -1.405 173.872 175.328 -0.084 0.000 1.068 331 H CA -0.839 55.152 56.048 -0.095 0.000 1.426 331 H CB 1.231 30.915 29.762 -0.130 0.000 1.410 331 H HN 0.136 nan 8.280 nan 0.000 0.597 332 P HA -0.093 nan 4.420 nan 0.000 0.215 332 P C 0.925 178.281 177.300 0.095 0.000 1.157 332 P CA 1.209 64.283 63.100 -0.043 0.000 0.859 332 P CB 0.391 32.010 31.700 -0.136 0.000 0.786 333 K N -0.469 120.098 120.400 0.279 0.000 2.515 333 K HA 0.047 4.367 4.320 -0.000 0.000 0.196 333 K C 0.309 176.941 176.600 0.054 0.000 1.038 333 K CA 0.257 56.634 56.287 0.151 0.000 0.967 333 K CB -0.298 32.279 32.500 0.129 0.000 0.780 333 K HN 0.007 nan 8.250 nan 0.000 0.483 334 V N 1.517 121.478 119.914 0.077 0.000 2.334 334 V HA 0.146 4.266 4.120 -0.000 0.000 0.267 334 V C 1.146 177.275 176.094 0.058 0.000 1.040 334 V CA -0.280 62.031 62.300 0.018 0.000 0.866 334 V CB 1.094 32.878 31.823 -0.066 0.000 1.019 334 V HN 0.191 nan 8.190 nan 0.000 0.468 335 R N 2.566 123.123 120.500 0.094 0.000 2.070 335 R HA -0.057 4.283 4.340 -0.000 0.000 0.233 335 R C 0.684 177.040 176.300 0.094 0.000 1.137 335 R CA 1.300 57.453 56.100 0.088 0.000 0.945 335 R CB 0.164 30.534 30.300 0.116 0.000 0.845 335 R HN 0.737 nan 8.270 nan 0.000 0.430 336 H N -1.394 117.711 119.070 0.057 0.000 2.961 336 H HA 0.441 4.997 4.556 0.000 0.000 0.371 336 H C -1.746 173.596 175.328 0.022 0.000 1.190 336 H CA -0.821 55.205 56.048 -0.038 0.000 1.138 336 H CB 1.967 31.659 29.762 -0.117 0.000 1.816 336 H HN -0.083 nan 8.280 nan 0.000 0.551 337 V N 4.425 124.588 119.914 0.415 0.000 2.638 337 V HA 0.297 4.417 4.120 -0.000 0.000 0.306 337 V C -1.225 174.933 176.094 0.107 0.000 1.052 337 V CA -0.665 61.810 62.300 0.291 0.000 0.885 337 V CB 1.688 33.625 31.823 0.190 0.000 0.999 337 V HN 0.585 nan 8.190 nan 0.000 0.424 338 Y N 4.330 124.829 120.300 0.332 0.000 2.335 338 Y HA 0.761 5.311 4.550 0.000 0.000 0.338 338 Y C -0.616 175.560 175.900 0.459 0.000 0.977 338 Y CA -0.935 57.349 58.100 0.306 0.000 1.114 338 Y CB 1.566 40.162 38.460 0.227 0.000 1.182 338 Y HN 0.630 nan 8.280 nan 0.000 0.463 339 Y N 4.704 125.289 120.300 0.475 0.000 2.273 339 Y HA 0.235 4.785 4.550 -0.000 0.000 0.316 339 Y C -2.572 173.418 175.900 0.151 0.000 1.294 339 Y CA -2.333 55.942 58.100 0.291 0.000 1.198 339 Y CB 1.828 40.398 38.460 0.185 0.000 1.299 339 Y HN 0.282 nan 8.280 nan 0.000 0.413 340 P HA -0.071 nan 4.420 nan 0.000 0.222 340 P C 1.341 178.254 177.300 -0.645 0.000 1.142 340 P CA 2.128 64.859 63.100 -0.614 0.000 0.788 340 P CB 0.275 31.792 31.700 -0.305 0.000 0.767 341 G N -0.902 107.223 108.800 -1.124 0.000 2.421 341 G HA2 -0.058 3.902 3.960 -0.000 0.000 0.217 341 G HA3 -0.058 3.902 3.960 -0.000 0.000 0.217 341 G C 0.561 175.231 174.900 -0.383 0.000 1.143 341 G CA 0.111 44.416 45.100 -1.324 0.000 0.784 341 G HN 0.215 nan 8.290 nan 0.000 0.541 342 L N 0.381 121.533 121.223 -0.119 0.000 2.453 342 L HA 0.169 4.509 4.340 -0.000 0.000 0.261 342 L C 1.657 178.196 176.870 -0.551 0.000 1.179 342 L CA -0.499 54.229 54.840 -0.187 0.000 0.813 342 L CB 0.921 42.984 42.059 0.006 0.000 1.110 342 L HN 0.170 nan 8.230 nan 0.000 0.466 343 Q N 0.559 120.000 119.800 -0.599 0.000 2.187 343 Q HA -0.078 4.262 4.340 -0.000 0.000 0.199 343 Q C 1.984 177.865 176.000 -0.199 0.000 0.957 343 Q CA 1.330 56.745 55.803 -0.647 0.000 0.857 343 Q CB -0.001 28.539 28.738 -0.329 0.000 0.929 343 Q HN 0.833 nan 8.270 nan 0.000 0.453 344 S N 0.519 116.147 115.700 -0.120 0.000 2.465 344 S HA -0.136 4.334 4.470 -0.000 0.000 0.241 344 S C 0.856 175.481 174.600 0.041 0.000 1.000 344 S CA 0.570 58.742 58.200 -0.047 0.000 0.964 344 S CB -0.466 62.688 63.200 -0.076 0.000 0.763 344 S HN 0.376 nan 8.310 nan 0.000 0.512 345 H N 3.326 122.403 119.070 0.011 0.000 2.848 345 H HA 0.152 4.708 4.556 -0.000 0.000 0.317 345 H C -1.810 173.612 175.328 0.158 0.000 1.046 345 H CA -1.770 54.341 56.048 0.105 0.000 1.470 345 H CB 1.060 30.897 29.762 0.126 0.000 1.483 345 H HN -0.043 nan 8.280 nan 0.000 0.548 346 P HA -0.200 nan 4.420 nan 0.000 0.213 346 P C 0.619 178.171 177.300 0.421 0.000 1.176 346 P CA 1.644 64.872 63.100 0.214 0.000 0.919 346 P CB 0.251 32.000 31.700 0.082 0.000 0.791 347 E N -1.530 118.967 120.200 0.495 0.000 2.320 347 E HA -0.070 4.280 4.350 -0.000 0.000 0.189 347 E C 1.305 177.984 176.600 0.132 0.000 1.100 347 E CA -0.001 56.542 56.400 0.238 0.000 1.009 347 E CB -1.050 28.715 29.700 0.108 0.000 1.145 347 E HN 0.438 nan 8.360 nan 0.000 0.454 348 H N 3.214 122.450 119.070 0.275 0.000 2.357 348 H HA -0.225 4.331 4.556 -0.000 0.000 0.296 348 H C 2.127 177.539 175.328 0.140 0.000 1.108 348 H CA 2.716 58.847 56.048 0.139 0.000 1.273 348 H CB -0.098 29.763 29.762 0.165 0.000 1.367 348 H HN 0.412 nan 8.280 nan 0.000 0.498 349 H N -0.332 118.716 119.070 -0.036 0.000 2.352 349 H HA -0.108 4.448 4.556 -0.000 0.000 0.299 349 H C 2.403 177.686 175.328 -0.074 0.000 1.097 349 H CA 1.647 57.642 56.048 -0.088 0.000 1.311 349 H CB -0.993 28.779 29.762 0.017 0.000 1.377 349 H HN 0.511 nan 8.280 nan 0.000 0.504 350 I N 1.338 121.549 120.570 -0.598 0.000 2.252 350 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 350 I C 3.089 179.092 176.117 -0.190 0.000 1.102 350 I CA 0.987 62.069 61.300 -0.363 0.000 1.385 350 I CB -0.609 37.170 38.000 -0.367 0.000 1.064 350 I HN 0.297 nan 8.210 nan 0.000 0.414 351 A N 1.732 124.455 122.820 -0.163 0.000 1.892 351 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 351 A C 2.361 179.915 177.584 -0.049 0.000 1.188 351 A CA 2.061 54.065 52.037 -0.056 0.000 0.631 351 A CB -0.585 18.473 19.000 0.095 0.000 0.822 351 A HN 0.398 nan 8.150 nan 0.000 0.447 352 K N -0.052 120.305 120.400 -0.070 0.000 2.057 352 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 352 K C 2.147 178.708 176.600 -0.065 0.000 1.049 352 K CA 1.636 57.896 56.287 -0.045 0.000 0.931 352 K CB -0.238 32.197 32.500 -0.109 0.000 0.714 352 K HN 0.759 nan 8.250 nan 0.000 0.440 353 K N 1.545 121.902 120.400 -0.071 0.000 2.148 353 K HA -0.190 4.130 4.320 -0.000 0.000 0.204 353 K C 1.928 178.492 176.600 -0.060 0.000 1.050 353 K CA 1.633 57.889 56.287 -0.051 0.000 0.942 353 K CB 0.011 32.488 32.500 -0.038 0.000 0.724 353 K HN 0.285 nan 8.250 nan 0.000 0.446 354 Q N -0.437 119.313 119.800 -0.083 0.000 2.316 354 Q HA 0.269 4.609 4.340 -0.000 0.000 0.235 354 Q C 0.468 176.399 176.000 -0.115 0.000 0.863 354 Q CA -0.253 55.502 55.803 -0.080 0.000 0.939 354 Q CB 0.273 28.972 28.738 -0.066 0.000 1.108 354 Q HN 0.179 nan 8.270 nan 0.000 0.522 355 M N 1.333 120.827 119.600 -0.176 0.000 2.598 355 M HA 0.274 4.754 4.480 -0.000 0.000 0.317 355 M C 0.325 176.430 176.300 -0.325 0.000 1.201 355 M CA -0.152 54.980 55.300 -0.279 0.000 0.971 355 M CB 2.073 34.415 32.600 -0.430 0.000 1.657 355 M HN 0.151 nan 8.290 nan 0.000 0.470 356 T N -2.234 112.124 114.554 -0.327 0.000 3.040 356 T HA 0.466 4.816 4.350 -0.000 0.000 0.266 356 T C 0.265 174.760 174.700 -0.342 0.000 1.005 356 T CA 0.073 62.019 62.100 -0.257 0.000 0.906 356 T CB 0.192 68.978 68.868 -0.138 0.000 1.082 356 T HN 0.821 nan 8.240 nan 0.000 0.531 357 G N -0.054 108.408 108.800 -0.563 0.000 2.687 357 G HA2 0.566 4.526 3.960 -0.000 0.000 0.291 357 G HA3 0.566 4.526 3.960 -0.000 0.000 0.291 357 G C -1.200 173.153 174.900 -0.912 0.000 1.420 357 G CA -0.896 43.891 45.100 -0.522 0.000 0.796 357 G HN 0.116 nan 8.290 nan 0.000 0.485 358 F N 0.675 120.616 119.950 -0.014 0.000 2.811 358 F HA 0.523 5.050 4.527 -0.000 0.000 0.342 358 F C 1.220 176.999 175.800 -0.034 0.000 1.203 358 F CA 0.027 57.926 58.000 -0.169 0.000 1.173 358 F CB 0.916 39.627 39.000 -0.482 0.000 1.094 358 F HN 1.145 nan 8.300 nan 0.000 0.510 359 G N 0.741 109.638 108.800 0.161 0.000 2.804 359 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.230 359 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.230 359 G C 0.754 175.918 174.900 0.440 0.000 1.386 359 G CA -0.317 44.907 45.100 0.207 0.000 0.875 359 G HN 0.743 nan 8.290 nan 0.000 0.557 360 G N -0.723 108.387 108.800 0.517 0.000 3.651 360 G HA2 0.722 4.682 3.960 -0.000 0.000 0.279 360 G HA3 0.722 4.682 3.960 -0.000 0.000 0.279 360 G C 0.371 175.680 174.900 0.681 0.000 1.024 360 G CA 1.234 46.702 45.100 0.614 0.000 0.813 360 G HN 1.868 nan 8.290 nan 0.000 0.518 361 A N 0.215 123.407 122.820 0.619 0.000 2.317 361 A HA 0.801 5.121 4.320 -0.000 0.000 0.327 361 A C -1.012 176.824 177.584 0.421 0.000 1.178 361 A CA -0.482 51.805 52.037 0.416 0.000 0.817 361 A CB 1.920 21.085 19.000 0.275 0.000 1.189 361 A HN 0.369 nan 8.150 nan 0.000 0.489 362 V N 1.800 121.900 119.914 0.310 0.000 2.668 362 V HA 0.481 4.601 4.120 -0.000 0.000 0.304 362 V C -0.032 176.271 176.094 0.347 0.000 1.071 362 V CA -0.466 62.074 62.300 0.400 0.000 0.894 362 V CB 2.098 34.183 31.823 0.438 0.000 1.008 362 V HN 0.915 nan 8.190 nan 0.000 0.425 363 S N 4.414 120.328 115.700 0.357 0.000 2.549 363 S HA 0.964 5.434 4.470 -0.000 0.000 0.297 363 S C -0.917 174.017 174.600 0.557 0.000 1.115 363 S CA -0.465 57.873 58.200 0.230 0.000 1.059 363 S CB 1.353 64.552 63.200 -0.001 0.000 1.046 363 S HN 0.753 nan 8.310 nan 0.000 0.506 364 F N -0.622 119.536 119.950 0.347 0.000 2.690 364 F HA 0.519 5.046 4.527 0.000 0.000 0.311 364 F C -1.097 174.873 175.800 0.284 0.000 1.111 364 F CA -1.055 57.168 58.000 0.371 0.000 1.003 364 F CB 0.825 39.970 39.000 0.241 0.000 1.283 364 F HN 0.393 nan 8.300 nan 0.000 0.442 365 E N 2.575 123.055 120.200 0.467 0.000 2.249 365 E HA 0.549 4.899 4.350 -0.000 0.000 0.280 365 E C -0.951 175.832 176.600 0.304 0.000 1.016 365 E CA -1.151 55.428 56.400 0.298 0.000 0.830 365 E CB 2.743 32.615 29.700 0.287 0.000 1.081 365 E HN 0.476 nan 8.360 nan 0.000 0.395 366 V N 2.047 122.085 119.914 0.207 0.000 2.567 366 V HA -0.006 4.114 4.120 -0.000 0.000 0.289 366 V C 0.239 176.387 176.094 0.089 0.000 1.049 366 V CA -0.474 61.904 62.300 0.129 0.000 0.969 366 V CB 1.424 33.282 31.823 0.059 0.000 0.995 366 V HN 0.703 nan 8.190 nan 0.000 0.471 367 D N 3.017 123.451 120.400 0.057 0.000 2.597 367 D HA 0.443 5.083 4.640 -0.000 0.000 0.228 367 D C 0.372 176.700 176.300 0.047 0.000 1.120 367 D CA 0.844 54.876 54.000 0.053 0.000 1.083 367 D CB -0.447 40.378 40.800 0.042 0.000 1.116 367 D HN 0.801 nan 8.370 nan 0.000 0.487 368 G N 1.280 110.115 108.800 0.057 0.000 2.561 368 G HA2 0.304 4.264 3.960 -0.000 0.000 0.310 368 G HA3 0.304 4.264 3.960 -0.000 0.000 0.310 368 G C -1.455 173.483 174.900 0.064 0.000 1.292 368 G CA -0.704 44.430 45.100 0.057 0.000 0.811 368 G HN 0.299 nan 8.290 nan 0.000 0.482 369 D N -0.642 119.796 120.400 0.063 0.000 2.442 369 D HA 0.289 4.929 4.640 -0.000 0.000 0.254 369 D C 1.554 177.899 176.300 0.074 0.000 1.069 369 D CA -0.805 53.235 54.000 0.067 0.000 1.017 369 D CB 1.393 42.229 40.800 0.060 0.000 1.172 369 D HN 0.343 nan 8.370 nan 0.000 0.561 370 L N -0.037 121.235 121.223 0.082 0.000 1.987 370 L HA -0.247 4.093 4.340 -0.000 0.000 0.230 370 L C 2.133 179.041 176.870 0.062 0.000 1.089 370 L CA 1.821 56.713 54.840 0.086 0.000 0.802 370 L CB -0.889 41.244 42.059 0.123 0.000 0.905 370 L HN 0.494 nan 8.230 nan 0.000 0.441 371 L N -0.200 121.058 121.223 0.059 0.000 2.013 371 L HA -0.259 4.081 4.340 -0.000 0.000 0.212 371 L C 2.634 179.535 176.870 0.051 0.000 1.073 371 L CA 2.495 57.360 54.840 0.042 0.000 0.753 371 L CB -1.519 40.566 42.059 0.044 0.000 0.890 371 L HN 0.422 nan 8.230 nan 0.000 0.432 372 T N -0.857 113.735 114.554 0.063 0.000 2.652 372 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 372 T C 1.803 176.569 174.700 0.111 0.000 1.039 372 T CA 2.042 64.188 62.100 0.077 0.000 1.153 372 T CB -0.275 68.635 68.868 0.070 0.000 0.863 372 T HN 0.385 nan 8.240 nan 0.000 0.428 373 T N 2.179 116.802 114.554 0.114 0.000 2.653 373 T HA -0.173 4.177 4.350 -0.000 0.000 0.268 373 T C 2.307 177.115 174.700 0.179 0.000 1.035 373 T CA 1.384 63.585 62.100 0.168 0.000 1.154 373 T CB -0.709 68.234 68.868 0.125 0.000 0.862 373 T HN 0.456 nan 8.240 nan 0.000 0.441 374 A N 1.725 124.596 122.820 0.085 0.000 1.873 374 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 374 A C 2.241 179.852 177.584 0.045 0.000 1.193 374 A CA 1.967 54.020 52.037 0.028 0.000 0.629 374 A CB -0.675 18.315 19.000 -0.018 0.000 0.826 374 A HN 0.406 nan 8.150 nan 0.000 0.447 375 K N -1.665 118.778 120.400 0.071 0.000 2.173 375 K HA -0.223 4.097 4.320 -0.000 0.000 0.207 375 K C 1.727 178.405 176.600 0.130 0.000 1.046 375 K CA 1.851 58.185 56.287 0.078 0.000 0.929 375 K CB -0.358 32.193 32.500 0.085 0.000 0.720 375 K HN 0.549 nan 8.250 nan 0.000 0.453 376 F N 1.245 121.212 119.950 0.029 0.000 2.039 376 F HA -0.209 4.318 4.527 -0.000 0.000 0.294 376 F C 2.100 177.928 175.800 0.046 0.000 1.130 376 F CA 1.723 59.753 58.000 0.050 0.000 1.189 376 F CB -1.091 37.959 39.000 0.084 0.000 0.983 376 F HN -0.123 nan 8.300 nan 0.000 0.471 377 V N -0.217 119.440 119.914 -0.427 0.000 2.324 377 V HA -0.288 3.832 4.120 -0.000 0.000 0.250 377 V C 2.043 177.951 176.094 -0.309 0.000 1.060 377 V CA 2.589 64.568 62.300 -0.536 0.000 1.042 377 V CB -1.186 30.462 31.823 -0.293 0.000 0.650 377 V HN 0.335 nan 8.190 nan 0.000 0.450 378 D N 0.968 121.270 120.400 -0.164 0.000 2.182 378 D HA -0.078 4.562 4.640 -0.000 0.000 0.201 378 D C 2.218 178.460 176.300 -0.097 0.000 0.986 378 D CA 1.845 55.781 54.000 -0.108 0.000 0.847 378 D CB -0.333 40.433 40.800 -0.056 0.000 0.942 378 D HN 0.669 nan 8.370 nan 0.000 0.467 379 A N 0.238 123.004 122.820 -0.091 0.000 1.929 379 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 379 A C 1.217 178.754 177.584 -0.078 0.000 1.176 379 A CA 0.167 52.177 52.037 -0.044 0.000 0.628 379 A CB -0.517 18.508 19.000 0.042 0.000 0.816 379 A HN 0.198 nan 8.150 nan 0.000 0.444 380 L N 0.060 121.182 121.223 -0.169 0.000 2.529 380 L HA -0.048 4.292 4.340 -0.000 0.000 0.287 380 L C 1.232 178.035 176.870 -0.111 0.000 1.241 380 L CA 0.274 55.030 54.840 -0.139 0.000 0.857 380 L CB 0.292 42.217 42.059 -0.223 0.000 1.113 380 L HN 0.311 nan 8.230 nan 0.000 0.504 381 K N 2.672 123.025 120.400 -0.078 0.000 2.412 381 K HA 0.255 4.575 4.320 -0.000 0.000 0.202 381 K C 1.298 177.822 176.600 -0.128 0.000 1.102 381 K CA 0.246 56.476 56.287 -0.095 0.000 1.027 381 K CB 0.870 33.335 32.500 -0.059 0.000 0.931 381 K HN 0.541 nan 8.250 nan 0.000 0.557 382 I N 1.999 122.511 120.570 -0.097 0.000 2.899 382 I HA 0.029 4.199 4.170 -0.000 0.000 0.257 382 I C -1.611 174.392 176.117 -0.189 0.000 1.115 382 I CA -0.514 60.721 61.300 -0.108 0.000 1.451 382 I CB -0.456 37.548 38.000 0.007 0.000 1.251 382 I HN -0.057 nan 8.210 nan 0.000 0.456 383 P HA 0.009 nan 4.420 nan 0.000 0.274 383 P C -1.374 175.775 177.300 -0.251 0.000 1.231 383 P CA 0.410 63.401 63.100 -0.183 0.000 0.790 383 P CB 0.363 31.844 31.700 -0.364 0.000 0.951 384 Y N 0.482 120.698 120.300 -0.139 0.000 2.320 384 Y HA 0.308 4.858 4.550 -0.000 0.000 0.324 384 Y C 1.126 176.931 175.900 -0.159 0.000 1.190 384 Y CA -0.381 57.647 58.100 -0.121 0.000 1.215 384 Y CB 0.714 39.123 38.460 -0.085 0.000 1.221 384 Y HN 0.137 nan 8.280 nan 0.000 0.486 385 I N 3.590 124.175 120.570 0.024 0.000 2.281 385 I HA 0.536 4.706 4.170 -0.000 0.000 0.293 385 I C -0.006 176.095 176.117 -0.026 0.000 1.085 385 I CA 0.093 61.359 61.300 -0.055 0.000 1.257 385 I CB -0.300 37.652 38.000 -0.080 0.000 1.430 385 I HN 0.677 nan 8.210 nan 0.000 0.489 386 A N 7.364 130.161 122.820 -0.038 0.000 2.544 386 A HA 0.720 5.040 4.320 -0.000 0.000 0.291 386 A C -2.864 174.708 177.584 -0.021 0.000 1.055 386 A CA -1.013 51.004 52.037 -0.033 0.000 0.651 386 A CB 0.912 19.888 19.000 -0.040 0.000 1.296 386 A HN 0.348 nan 8.150 nan 0.000 0.431 387 P HA 0.437 nan 4.420 nan 0.000 0.327 387 P C 0.584 177.910 177.300 0.043 0.000 1.342 387 P CA 1.007 64.128 63.100 0.035 0.000 0.761 387 P CB 0.174 31.892 31.700 0.030 0.000 1.675 388 S N -2.373 113.366 115.700 0.066 0.000 3.722 388 S HA -0.039 4.431 4.470 -0.000 0.000 0.687 388 S C -0.692 173.941 174.600 0.056 0.000 1.930 388 S CA 0.782 58.929 58.200 -0.088 0.000 2.028 388 S CB -1.383 61.711 63.200 -0.177 0.000 0.336 388 S HN 0.599 nan 8.310 nan 0.000 1.368 389 F N -2.826 117.012 119.950 -0.186 0.000 2.944 389 F HA 0.616 5.143 4.527 -0.000 0.000 0.324 389 F C 0.900 176.427 175.800 -0.454 0.000 1.151 389 F CA -0.056 57.814 58.000 -0.216 0.000 0.883 389 F CB 0.519 39.449 39.000 -0.117 0.000 1.341 389 F HN 1.816 nan 8.300 nan 0.000 0.456 390 G N -0.514 108.100 108.800 -0.309 0.000 2.195 390 G HA2 0.166 4.126 3.960 -0.000 0.000 0.246 390 G HA3 0.166 4.126 3.960 -0.000 0.000 0.246 390 G C 0.389 175.124 174.900 -0.275 0.000 0.984 390 G CA 0.066 44.612 45.100 -0.923 0.000 0.633 390 G HN 1.776 nan 8.290 nan 0.000 0.525 391 G N -1.277 107.430 108.800 -0.155 0.000 2.537 391 G HA2 0.425 4.385 3.960 -0.000 0.000 0.273 391 G HA3 0.425 4.385 3.960 -0.000 0.000 0.273 391 G C 1.307 176.197 174.900 -0.017 0.000 1.189 391 G CA 0.419 45.464 45.100 -0.092 0.000 0.881 391 G HN 0.642 nan 8.290 nan 0.000 0.535 392 C N -0.352 118.892 119.300 -0.094 0.000 2.411 392 C HA -0.009 4.451 4.460 -0.000 0.000 0.279 392 C C 1.298 176.322 174.990 0.056 0.000 1.288 392 C CA 0.619 59.612 59.018 -0.040 0.000 1.764 392 C CB -0.983 26.671 27.740 -0.143 0.000 1.974 392 C HN 0.663 nan 8.230 nan 0.000 0.498 393 E N 0.971 121.209 120.200 0.063 0.000 2.313 393 E HA 0.270 4.620 4.350 -0.000 0.000 0.276 393 E C 0.108 176.808 176.600 0.166 0.000 1.031 393 E CA 0.154 56.643 56.400 0.149 0.000 0.857 393 E CB 0.575 30.397 29.700 0.202 0.000 1.040 393 E HN 0.210 nan 8.360 nan 0.000 0.408 394 S N 1.969 117.785 115.700 0.194 0.000 2.576 394 S HA 0.415 4.885 4.470 -0.000 0.000 0.276 394 S C 0.111 174.742 174.600 0.053 0.000 1.339 394 S CA -0.327 57.984 58.200 0.185 0.000 1.039 394 S CB 0.216 63.593 63.200 0.295 0.000 0.902 394 S HN 0.313 nan 8.310 nan 0.000 0.516 395 I N 1.858 122.372 120.570 -0.093 0.000 2.769 395 I HA 0.544 4.714 4.170 -0.000 0.000 0.298 395 I C -0.843 175.000 176.117 -0.456 0.000 1.128 395 I CA -0.977 60.219 61.300 -0.173 0.000 1.031 395 I CB 2.116 40.096 38.000 -0.033 0.000 1.235 395 I HN 0.342 nan 8.210 nan 0.000 0.423 396 V N 0.684 120.344 119.914 -0.423 0.000 3.102 396 V HA 0.867 4.987 4.120 -0.000 0.000 0.312 396 V C -1.379 174.569 176.094 -0.243 0.000 1.135 396 V CA -0.524 61.492 62.300 -0.473 0.000 1.022 396 V CB 2.268 33.729 31.823 -0.603 0.000 1.056 396 V HN 0.910 nan 8.190 nan 0.000 0.436 397 D N 0.697 120.979 120.400 -0.196 0.000 2.710 397 D HA 0.217 4.857 4.640 -0.000 0.000 0.276 397 D C -1.451 174.784 176.300 -0.107 0.000 1.267 397 D CA -0.531 53.395 54.000 -0.124 0.000 0.772 397 D CB 2.201 42.957 40.800 -0.073 0.000 1.299 397 D HN 0.602 nan 8.370 nan 0.000 0.421 398 Q N 0.759 120.514 119.800 -0.075 0.000 2.644 398 Q HA 0.308 4.648 4.340 -0.000 0.000 0.245 398 Q C -1.865 174.135 176.000 -0.001 0.000 1.064 398 Q CA -1.973 53.800 55.803 -0.051 0.000 0.860 398 Q CB 1.581 30.289 28.738 -0.050 0.000 1.145 398 Q HN 0.167 nan 8.270 nan 0.000 0.515 399 P HA -0.365 nan 4.420 nan 0.000 0.226 399 P C 0.967 178.400 177.300 0.221 0.000 1.154 399 P CA 2.265 65.429 63.100 0.107 0.000 0.918 399 P CB 0.204 31.902 31.700 -0.003 0.000 0.790 400 A N -1.679 121.220 122.820 0.131 0.000 1.971 400 A HA -0.244 4.076 4.320 -0.000 0.000 0.222 400 A C 2.211 180.020 177.584 0.375 0.000 1.182 400 A CA 2.333 54.505 52.037 0.225 0.000 0.649 400 A CB -1.490 17.618 19.000 0.181 0.000 0.818 400 A HN 0.244 nan 8.150 nan 0.000 0.458 401 I N -3.187 117.505 120.570 0.202 0.000 2.900 401 I HA -0.018 4.152 4.170 -0.000 0.000 0.251 401 I C 2.353 178.522 176.117 0.086 0.000 1.102 401 I CA 0.756 62.109 61.300 0.088 0.000 1.457 401 I CB -0.321 37.527 38.000 -0.254 0.000 1.285 401 I HN 0.236 nan 8.210 nan 0.000 0.459 402 M N 1.430 121.050 119.600 0.032 0.000 2.124 402 M HA -0.252 4.228 4.480 -0.000 0.000 0.253 402 M C 1.484 177.797 176.300 0.021 0.000 1.077 402 M CA 2.116 57.423 55.300 0.012 0.000 1.085 402 M CB -0.598 32.006 32.600 0.007 0.000 1.320 402 M HN 0.335 nan 8.290 nan 0.000 0.404 403 S N -3.530 112.206 115.700 0.060 0.000 3.101 403 S HA 0.269 4.739 4.470 -0.000 0.000 0.252 403 S C 0.076 174.484 174.600 -0.319 0.000 0.920 403 S CA -0.616 57.509 58.200 -0.125 0.000 1.158 403 S CB -0.493 62.555 63.200 -0.253 0.000 1.125 403 S HN 0.479 nan 8.310 nan 0.000 0.608 404 Y N -0.994 119.362 120.300 0.094 0.000 2.729 404 Y HA 0.358 4.908 4.550 -0.000 0.000 0.266 404 Y C 1.112 177.115 175.900 0.172 0.000 1.064 404 Y CA -1.139 57.026 58.100 0.108 0.000 1.251 404 Y CB 0.113 38.632 38.460 0.099 0.000 1.379 404 Y HN 0.499 nan 8.280 nan 0.000 0.569 405 W N 3.041 124.402 121.300 0.103 0.000 2.468 405 W HA -0.180 4.480 4.660 0.000 0.000 0.262 405 W C 1.172 177.721 176.519 0.048 0.000 1.241 405 W CA 2.006 59.391 57.345 0.067 0.000 1.232 405 W CB 0.231 29.712 29.460 0.035 0.000 1.124 405 W HN 0.341 nan 8.180 nan 0.000 0.597 406 D N 0.312 120.762 120.400 0.082 0.000 2.348 406 D HA -0.107 4.533 4.640 -0.000 0.000 0.216 406 D C 0.945 177.209 176.300 -0.059 0.000 0.970 406 D CA 0.724 54.713 54.000 -0.018 0.000 0.889 406 D CB -0.502 40.301 40.800 0.004 0.000 0.912 406 D HN 0.148 nan 8.370 nan 0.000 0.524 407 L N 0.914 122.125 121.223 -0.020 0.000 2.365 407 L HA 0.252 4.592 4.340 -0.000 0.000 0.267 407 L C 0.845 177.651 176.870 -0.107 0.000 1.033 407 L CA -0.929 53.907 54.840 -0.007 0.000 0.802 407 L CB 1.599 43.736 42.059 0.130 0.000 1.267 407 L HN -0.013 nan 8.230 nan 0.000 0.457 408 S N -0.601 115.050 115.700 -0.082 0.000 2.617 408 S HA 0.062 4.532 4.470 -0.000 0.000 0.269 408 S C 0.534 175.080 174.600 -0.090 0.000 1.292 408 S CA -0.552 57.578 58.200 -0.117 0.000 1.010 408 S CB 1.562 64.713 63.200 -0.083 0.000 0.944 408 S HN 0.644 nan 8.310 nan 0.000 0.536 409 Q N 1.962 121.701 119.800 -0.102 0.000 2.197 409 Q HA -0.180 4.160 4.340 -0.000 0.000 0.207 409 Q C 1.757 177.735 176.000 -0.036 0.000 0.984 409 Q CA 2.533 58.304 55.803 -0.053 0.000 0.869 409 Q CB -0.650 28.064 28.738 -0.040 0.000 0.906 409 Q HN 0.845 nan 8.270 nan 0.000 0.426 410 S N 0.422 116.094 115.700 -0.046 0.000 2.325 410 S HA -0.086 4.384 4.470 -0.000 0.000 0.214 410 S C 1.498 176.056 174.600 -0.070 0.000 1.031 410 S CA 0.864 59.035 58.200 -0.049 0.000 0.972 410 S CB -0.581 62.590 63.200 -0.048 0.000 0.908 410 S HN 0.416 nan 8.310 nan 0.000 0.453 411 D N 1.359 121.717 120.400 -0.071 0.000 2.228 411 D HA -0.082 4.558 4.640 -0.000 0.000 0.203 411 D C 2.040 178.274 176.300 -0.110 0.000 0.988 411 D CA 0.746 54.686 54.000 -0.099 0.000 0.864 411 D CB -0.242 40.534 40.800 -0.040 0.000 0.928 411 D HN 0.314 nan 8.370 nan 0.000 0.469 412 R N 0.375 120.856 120.500 -0.031 0.000 2.073 412 R HA -0.050 4.290 4.340 -0.000 0.000 0.234 412 R C 2.212 178.484 176.300 -0.048 0.000 1.134 412 R CA 1.194 57.301 56.100 0.012 0.000 0.952 412 R CB -0.264 30.053 30.300 0.029 0.000 0.850 412 R HN 0.091 nan 8.270 nan 0.000 0.433 413 A N 1.201 123.984 122.820 -0.061 0.000 2.070 413 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 413 A C 1.958 179.475 177.584 -0.112 0.000 1.159 413 A CA 1.132 53.136 52.037 -0.055 0.000 0.656 413 A CB -0.355 18.621 19.000 -0.039 0.000 0.800 413 A HN 0.236 nan 8.150 nan 0.000 0.453 414 K N -1.573 118.679 120.400 -0.247 0.000 2.286 414 K HA -0.187 4.133 4.320 -0.000 0.000 0.203 414 K C 0.395 176.734 176.600 -0.434 0.000 1.045 414 K CA 1.571 57.609 56.287 -0.415 0.000 0.935 414 K CB -0.186 31.908 32.500 -0.677 0.000 0.737 414 K HN 0.635 nan 8.250 nan 0.000 0.460 415 Y N -1.634 118.672 120.300 0.011 0.000 2.500 415 Y HA 0.285 4.835 4.550 -0.000 0.000 0.246 415 Y C 1.254 177.199 175.900 0.076 0.000 1.146 415 Y CA -0.086 58.032 58.100 0.029 0.000 1.230 415 Y CB 1.172 39.624 38.460 -0.014 0.000 1.214 415 Y HN 0.184 nan 8.280 nan 0.000 0.526 416 G N 0.352 109.237 108.800 0.140 0.000 2.195 416 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.246 416 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.246 416 G C 0.018 175.034 174.900 0.194 0.000 0.984 416 G CA -0.061 45.133 45.100 0.157 0.000 0.633 416 G HN 0.107 nan 8.290 nan 0.000 0.525 417 I N 2.730 123.332 120.570 0.054 0.000 2.573 417 I HA 0.194 4.364 4.170 -0.000 0.000 0.295 417 I C 0.955 177.063 176.117 -0.016 0.000 1.141 417 I CA 0.480 61.726 61.300 -0.090 0.000 1.364 417 I CB -0.588 37.177 38.000 -0.392 0.000 1.447 417 I HN 0.123 nan 8.210 nan 0.000 0.571 418 M N 4.742 124.363 119.600 0.034 0.000 2.342 418 M HA 0.209 4.689 4.480 -0.000 0.000 0.332 418 M C 0.916 177.250 176.300 0.057 0.000 1.166 418 M CA -0.482 54.850 55.300 0.054 0.000 1.086 418 M CB 0.960 33.606 32.600 0.078 0.000 1.541 418 M HN 0.288 nan 8.290 nan 0.000 0.462 419 D N 0.587 121.035 120.400 0.080 0.000 2.392 419 D HA -0.067 4.573 4.640 -0.000 0.000 0.228 419 D C 1.257 177.604 176.300 0.078 0.000 1.003 419 D CA 0.779 54.839 54.000 0.099 0.000 0.917 419 D CB -0.166 40.707 40.800 0.122 0.000 0.890 419 D HN 0.586 nan 8.370 nan 0.000 0.532 420 N N -0.267 118.478 118.700 0.075 0.000 2.182 420 N HA -0.049 4.691 4.740 -0.000 0.000 0.186 420 N C 0.534 176.079 175.510 0.059 0.000 1.036 420 N CA -0.297 52.802 53.050 0.082 0.000 0.850 420 N CB 0.189 38.737 38.487 0.103 0.000 1.010 420 N HN 0.023 nan 8.380 nan 0.000 0.432 421 L N 2.156 123.406 121.223 0.045 0.000 2.640 421 L HA -0.054 4.286 4.340 -0.000 0.000 0.300 421 L C -0.826 175.969 176.870 -0.125 0.000 1.259 421 L CA 0.879 55.705 54.840 -0.024 0.000 0.879 421 L CB 0.369 42.402 42.059 -0.044 0.000 1.125 421 L HN -0.159 nan 8.230 nan 0.000 0.507 422 V N 6.192 125.926 119.914 -0.299 0.000 2.668 422 V HA 0.490 4.610 4.120 -0.000 0.000 0.304 422 V C -0.182 175.637 176.094 -0.458 0.000 1.071 422 V CA -0.798 61.261 62.300 -0.401 0.000 0.894 422 V CB 1.964 33.460 31.823 -0.546 0.000 1.008 422 V HN 0.760 nan 8.190 nan 0.000 0.425 423 R N 3.517 123.868 120.500 -0.248 0.000 2.368 423 R HA 0.584 4.924 4.340 -0.000 0.000 0.302 423 R C -1.432 174.817 176.300 -0.086 0.000 1.002 423 R CA -0.459 55.554 56.100 -0.146 0.000 0.929 423 R CB 1.705 31.939 30.300 -0.110 0.000 1.073 423 R HN 0.534 nan 8.270 nan 0.000 0.464 424 F N 1.401 121.261 119.950 -0.151 0.000 2.553 424 F HA 0.183 4.710 4.527 0.000 0.000 0.335 424 F C -0.298 175.294 175.800 -0.347 0.000 1.148 424 F CA -0.737 57.111 58.000 -0.253 0.000 0.963 424 F CB 1.910 40.728 39.000 -0.304 0.000 1.217 424 F HN 0.337 nan 8.300 nan 0.000 0.441 425 S N 6.894 122.602 115.700 0.014 0.000 2.642 425 S HA 0.384 4.854 4.470 -0.000 0.000 0.309 425 S C -0.479 174.297 174.600 0.294 0.000 1.125 425 S CA -0.422 57.884 58.200 0.178 0.000 1.055 425 S CB -0.702 62.620 63.200 0.204 0.000 1.157 425 S HN 0.343 nan 8.310 nan 0.000 0.513 426 F N 3.754 124.046 119.950 0.570 0.000 2.571 426 F HA 0.289 4.816 4.527 0.000 0.000 0.384 426 F C 1.641 177.646 175.800 0.342 0.000 1.058 426 F CA 0.362 58.639 58.000 0.462 0.000 1.200 426 F CB -0.066 39.093 39.000 0.265 0.000 1.077 426 F HN 0.645 nan 8.300 nan 0.000 0.558 427 G N 1.955 111.037 108.800 0.470 0.000 2.467 427 G HA2 0.174 4.134 3.960 -0.000 0.000 0.243 427 G HA3 0.174 4.134 3.960 -0.000 0.000 0.243 427 G C 0.528 175.589 174.900 0.268 0.000 1.521 427 G CA -0.254 45.027 45.100 0.302 0.000 1.055 427 G HN 0.495 nan 8.290 nan 0.000 0.553 428 V N -0.019 120.003 119.914 0.180 0.000 3.477 428 V HA 0.206 4.326 4.120 -0.000 0.000 0.297 428 V C 0.671 176.837 176.094 0.119 0.000 1.433 428 V CA 0.215 62.599 62.300 0.140 0.000 1.052 428 V CB -0.339 31.536 31.823 0.087 0.000 0.895 428 V HN 0.623 nan 8.190 nan 0.000 0.438 429 E N 0.753 121.031 120.200 0.130 0.000 2.478 429 E HA 0.002 4.352 4.350 -0.000 0.000 0.262 429 E C -0.012 176.648 176.600 0.099 0.000 1.243 429 E CA 0.317 56.778 56.400 0.103 0.000 1.039 429 E CB 0.256 30.020 29.700 0.106 0.000 0.983 429 E HN 0.357 nan 8.360 nan 0.000 0.479 430 D N -0.610 119.838 120.400 0.079 0.000 2.350 430 D HA 0.031 4.671 4.640 -0.000 0.000 0.249 430 D C 0.189 176.544 176.300 0.093 0.000 1.119 430 D CA -0.032 54.022 54.000 0.089 0.000 0.886 430 D CB 0.366 41.208 40.800 0.070 0.000 1.195 430 D HN 0.371 nan 8.370 nan 0.000 0.437 431 F N 3.319 123.255 119.950 -0.023 0.000 2.024 431 F HA -0.339 4.188 4.527 0.000 0.000 0.296 431 F C 1.852 177.622 175.800 -0.051 0.000 1.137 431 F CA 1.938 59.900 58.000 -0.064 0.000 1.200 431 F CB -0.086 38.864 39.000 -0.084 0.000 0.954 431 F HN 0.491 nan 8.300 nan 0.000 0.497 432 D N 0.285 120.715 120.400 0.049 0.000 2.154 432 D HA -0.269 4.371 4.640 -0.000 0.000 0.190 432 D C 1.920 178.136 176.300 -0.140 0.000 1.003 432 D CA 2.021 55.985 54.000 -0.060 0.000 0.849 432 D CB -0.685 40.158 40.800 0.071 0.000 0.942 432 D HN 0.459 nan 8.370 nan 0.000 0.446 433 D N 0.428 120.789 120.400 -0.066 0.000 2.116 433 D HA -0.125 4.515 4.640 -0.000 0.000 0.193 433 D C 2.474 178.727 176.300 -0.078 0.000 0.998 433 D CA 0.577 54.549 54.000 -0.047 0.000 0.836 433 D CB -0.213 40.584 40.800 -0.004 0.000 0.951 433 D HN 0.226 nan 8.370 nan 0.000 0.449 434 L N 0.796 121.945 121.223 -0.123 0.000 1.973 434 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 434 L C 2.604 179.346 176.870 -0.214 0.000 1.073 434 L CA 1.273 56.049 54.840 -0.108 0.000 0.746 434 L CB -0.465 41.527 42.059 -0.112 0.000 0.891 434 L HN -0.038 nan 8.230 nan 0.000 0.433 435 K N 0.403 120.502 120.400 -0.503 0.000 2.015 435 K HA -0.320 4.000 4.320 -0.000 0.000 0.220 435 K C 2.080 178.546 176.600 -0.222 0.000 1.055 435 K CA 2.081 58.066 56.287 -0.504 0.000 0.951 435 K CB -0.389 31.625 32.500 -0.810 0.000 0.725 435 K HN 0.271 nan 8.250 nan 0.000 0.449 436 A N 1.358 124.074 122.820 -0.174 0.000 1.915 436 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 436 A C 1.978 179.543 177.584 -0.032 0.000 1.198 436 A CA 2.504 54.497 52.037 -0.074 0.000 0.647 436 A CB -1.211 17.757 19.000 -0.052 0.000 0.825 436 A HN 0.716 nan 8.150 nan 0.000 0.456 437 D N -0.316 120.069 120.400 -0.025 0.000 2.087 437 D HA -0.149 4.491 4.640 -0.000 0.000 0.192 437 D C 1.823 178.164 176.300 0.069 0.000 0.993 437 D CA 1.698 55.711 54.000 0.023 0.000 0.828 437 D CB -0.320 40.505 40.800 0.040 0.000 0.968 437 D HN 0.487 nan 8.370 nan 0.000 0.448 438 I N 0.184 120.802 120.570 0.080 0.000 2.087 438 I HA -0.328 3.842 4.170 -0.000 0.000 0.240 438 I C 2.595 178.792 176.117 0.133 0.000 1.054 438 I CA 0.927 62.326 61.300 0.166 0.000 1.311 438 I CB -0.437 37.596 38.000 0.056 0.000 1.024 438 I HN 0.136 nan 8.210 nan 0.000 0.402 439 L N 0.172 121.409 121.223 0.023 0.000 1.956 439 L HA -0.294 4.046 4.340 -0.000 0.000 0.216 439 L C 2.804 179.715 176.870 0.068 0.000 1.073 439 L CA 1.779 56.633 54.840 0.023 0.000 0.762 439 L CB -1.028 41.044 42.059 0.022 0.000 0.889 439 L HN 0.435 nan 8.230 nan 0.000 0.433 440 Q N 0.636 120.472 119.800 0.061 0.000 2.173 440 Q HA -0.292 4.048 4.340 -0.000 0.000 0.208 440 Q C 2.055 178.115 176.000 0.100 0.000 0.989 440 Q CA 2.437 58.279 55.803 0.065 0.000 0.872 440 Q CB -0.155 28.609 28.738 0.043 0.000 0.909 440 Q HN 0.537 nan 8.270 nan 0.000 0.420 441 A N 1.073 123.984 122.820 0.150 0.000 1.855 441 A HA -0.088 4.232 4.320 -0.000 0.000 0.215 441 A C 2.271 180.047 177.584 0.319 0.000 1.191 441 A CA 1.221 53.406 52.037 0.247 0.000 0.613 441 A CB -0.806 18.380 19.000 0.309 0.000 0.829 441 A HN 0.426 nan 8.150 nan 0.000 0.442 442 L N -0.327 121.031 121.223 0.224 0.000 2.642 442 L HA -0.164 4.176 4.340 -0.000 0.000 0.236 442 L C 1.064 177.955 176.870 0.035 0.000 1.169 442 L CA 0.866 55.675 54.840 -0.051 0.000 0.851 442 L CB -0.326 41.484 42.059 -0.415 0.000 0.968 442 L HN 0.323 nan 8.230 nan 0.000 0.453 443 D N -2.063 118.394 120.400 0.096 0.000 2.388 443 D HA -0.017 4.623 4.640 -0.000 0.000 0.208 443 D C 2.134 178.482 176.300 0.080 0.000 1.035 443 D CA 0.380 54.434 54.000 0.090 0.000 0.875 443 D CB 0.263 41.113 40.800 0.083 0.000 0.984 443 D HN 0.004 nan 8.370 nan 0.000 0.508 444 S N 0.327 116.084 115.700 0.095 0.000 2.493 444 S HA -0.051 4.419 4.470 -0.000 0.000 0.243 444 S C 0.833 175.479 174.600 0.076 0.000 0.991 444 S CA 0.653 58.902 58.200 0.082 0.000 0.957 444 S CB -0.324 62.931 63.200 0.092 0.000 0.756 444 S HN 0.294 nan 8.310 nan 0.000 0.521 445 I N 0.000 120.619 120.570 0.081 0.000 2.984 445 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 445 I CA 0.000 61.341 61.300 0.068 0.000 1.566 445 I CB 0.000 38.048 38.000 0.080 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494