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 2dyr_1_P DATA FIRST_RESID 3 DATA SEQUENCE HQTHAYHMVN PSPWPLTGAL SALLMTSGLT MWFHFNSMTL LMIGLTTNML DATA SEQUENCE TMYQWWRDVI RESTFQGHHT PAVQKGLRYG MILFIISEVL FFTGFFWAFY DATA SEQUENCE HSSLAPTPEL GGCWPPTGIH PLNPLEVPLL NTSVLLASGV SITWAHHSLM DATA SEQUENCE EGDRKHMLQA LFITITLGVY FTLLQASEYY EAPFTISDGV YGSTFFVATG DATA SEQUENCE FHGLHVIIGS TFLIVCFFRQ LKFHFTSNHH FGFEAAAWYW HFVDVVWLFL DATA SEQUENCE YVSIYWWGS 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.317 175.328 -0.019 0.000 0.993 3 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 3 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 4 Q N 1.465 121.007 119.800 -0.431 0.000 2.230 4 Q HA 0.373 4.713 4.340 0.000 0.000 0.248 4 Q C -0.301 175.337 176.000 -0.604 0.000 0.915 4 Q CA -0.243 55.281 55.803 -0.465 0.000 0.900 4 Q CB 1.759 30.132 28.738 -0.608 0.000 1.229 4 Q HN 0.617 nan 8.270 nan 0.000 0.439 5 T N -1.604 112.746 114.554 -0.341 0.000 3.296 5 T HA 0.233 4.583 4.350 0.000 0.000 0.285 5 T C -0.591 174.047 174.700 -0.103 0.000 1.014 5 T CA -0.349 61.623 62.100 -0.213 0.000 0.920 5 T CB -0.575 68.245 68.868 -0.080 0.000 1.143 5 T HN 0.822 nan 8.240 nan 0.000 0.522 6 H N -1.440 117.604 119.070 -0.043 0.000 2.737 6 H HA 0.848 5.404 4.556 0.000 0.000 0.358 6 H C 0.786 176.071 175.328 -0.071 0.000 1.187 6 H CA -0.973 55.075 56.048 -0.001 0.000 1.221 6 H CB 1.284 31.130 29.762 0.140 0.000 1.799 6 H HN -0.009 nan 8.280 nan 0.000 0.568 7 A N 0.478 123.278 122.820 -0.033 0.000 2.345 7 A HA 0.173 4.493 4.320 0.000 0.000 0.225 7 A C -0.538 176.947 177.584 -0.166 0.000 1.243 7 A CA -0.295 51.636 52.037 -0.177 0.000 0.875 7 A CB -0.878 17.958 19.000 -0.275 0.000 0.929 7 A HN 0.523 nan 8.150 nan 0.000 0.502 8 Y N -0.605 119.964 120.300 0.448 0.000 2.298 8 Y HA 0.284 4.834 4.550 0.000 0.000 0.329 8 Y C 0.855 176.969 175.900 0.355 0.000 1.293 8 Y CA -0.409 57.875 58.100 0.307 0.000 1.388 8 Y CB 0.301 38.826 38.460 0.109 0.000 1.309 8 Y HN 0.335 nan 8.280 nan 0.000 0.544 9 H N 3.467 122.724 119.070 0.312 0.000 2.705 9 H HA 0.263 4.819 4.556 0.000 0.000 0.291 9 H C -0.894 174.499 175.328 0.108 0.000 1.085 9 H CA -0.939 55.212 56.048 0.172 0.000 1.357 9 H CB 0.478 30.321 29.762 0.134 0.000 1.419 9 H HN 0.422 nan 8.280 nan 0.000 0.462 10 M N 6.586 126.290 119.600 0.173 0.000 2.151 10 M HA 0.111 4.591 4.480 0.000 0.000 0.349 10 M C -0.451 175.713 176.300 -0.226 0.000 1.284 10 M CA -0.602 54.693 55.300 -0.008 0.000 1.173 10 M CB 0.708 33.361 32.600 0.088 0.000 1.469 10 M HN 0.292 nan 8.290 nan 0.000 0.439 11 V N 4.504 124.165 119.914 -0.420 0.000 2.614 11 V HA 0.098 4.218 4.120 0.000 0.000 0.291 11 V C 0.893 176.857 176.094 -0.217 0.000 1.049 11 V CA -0.622 61.403 62.300 -0.458 0.000 1.038 11 V CB 0.255 31.820 31.823 -0.429 0.000 0.980 11 V HN 0.755 nan 8.190 nan 0.000 0.481 12 N N 4.428 123.037 118.700 -0.151 0.000 2.454 12 N HA 0.159 4.899 4.740 0.000 0.000 0.254 12 N C -2.472 172.946 175.510 -0.153 0.000 1.228 12 N CA -1.020 51.966 53.050 -0.108 0.000 0.900 12 N CB 0.266 38.713 38.487 -0.066 0.000 1.089 12 N HN 0.514 nan 8.380 nan 0.000 0.449 13 P HA -0.029 nan 4.420 nan 0.000 0.262 13 P C -0.899 176.249 177.300 -0.253 0.000 1.182 13 P CA 0.419 63.412 63.100 -0.179 0.000 0.761 13 P CB 0.675 32.289 31.700 -0.143 0.000 0.795 14 S N 3.183 118.683 115.700 -0.333 0.000 2.526 14 S HA 0.577 5.047 4.470 0.000 0.000 0.293 14 S C -1.815 172.428 174.600 -0.595 0.000 1.092 14 S CA -1.539 56.348 58.200 -0.521 0.000 0.980 14 S CB 1.138 63.996 63.200 -0.571 0.000 1.048 14 S HN 0.275 nan 8.310 nan 0.000 0.483 15 P HA 0.163 nan 4.420 nan 0.000 0.245 15 P C 0.735 177.711 177.300 -0.540 0.000 1.203 15 P CA 0.212 62.885 63.100 -0.711 0.000 0.792 15 P CB -0.014 31.173 31.700 -0.854 0.000 0.997 16 W N 1.126 122.266 121.300 -0.267 0.000 2.363 16 W HA -0.042 4.618 4.660 0.000 0.000 0.296 16 W C -0.603 175.803 176.519 -0.188 0.000 1.212 16 W CA 0.128 57.324 57.345 -0.249 0.000 1.260 16 W CB -2.326 26.918 29.460 -0.360 0.000 1.131 16 W HN 0.133 nan 8.180 nan 0.000 0.530 17 P HA -0.217 nan 4.420 nan 0.000 0.215 17 P C 1.790 179.134 177.300 0.074 0.000 1.153 17 P CA 1.364 64.467 63.100 0.006 0.000 0.853 17 P CB -0.209 31.422 31.700 -0.116 0.000 0.788 18 L N -0.302 120.918 121.223 -0.005 0.000 2.027 18 L HA -0.113 4.227 4.340 0.000 0.000 0.206 18 L C 2.205 179.116 176.870 0.068 0.000 1.074 18 L CA 2.599 57.447 54.840 0.013 0.000 0.745 18 L CB -1.887 40.148 42.059 -0.039 0.000 0.898 18 L HN 0.051 nan 8.230 nan 0.000 0.433 19 T N -3.634 110.991 114.554 0.118 0.000 2.833 19 T HA -0.059 4.291 4.350 0.000 0.000 0.269 19 T C 1.942 176.736 174.700 0.156 0.000 1.054 19 T CA 0.901 63.101 62.100 0.165 0.000 1.135 19 T CB -1.323 67.723 68.868 0.296 0.000 0.869 19 T HN 0.393 nan 8.240 nan 0.000 0.466 20 G N 1.155 110.073 108.800 0.197 0.000 2.402 20 G HA2 0.134 4.094 3.960 0.000 0.000 0.216 20 G HA3 0.134 4.094 3.960 0.000 0.000 0.216 20 G C 1.919 176.884 174.900 0.108 0.000 1.162 20 G CA 0.698 45.897 45.100 0.165 0.000 0.777 20 G HN 0.723 nan 8.290 nan 0.000 0.539 21 A N 0.563 123.448 122.820 0.108 0.000 1.898 21 A HA 0.130 4.450 4.320 0.000 0.000 0.216 21 A C 2.420 180.039 177.584 0.059 0.000 1.181 21 A CA 1.148 53.230 52.037 0.075 0.000 0.620 21 A CB -0.394 18.645 19.000 0.065 0.000 0.819 21 A HN 0.342 nan 8.150 nan 0.000 0.442 22 L N 0.362 121.621 121.223 0.059 0.000 2.093 22 L HA -0.163 4.177 4.340 0.000 0.000 0.208 22 L C 3.021 179.919 176.870 0.046 0.000 1.085 22 L CA 1.508 56.377 54.840 0.048 0.000 0.755 22 L CB -0.461 41.625 42.059 0.046 0.000 0.904 22 L HN 0.631 nan 8.230 nan 0.000 0.435 23 S N 0.170 115.901 115.700 0.052 0.000 2.399 23 S HA -0.156 4.314 4.470 0.000 0.000 0.231 23 S C 2.143 176.765 174.600 0.036 0.000 1.022 23 S CA 0.849 59.073 58.200 0.040 0.000 0.983 23 S CB -0.291 62.933 63.200 0.038 0.000 0.803 23 S HN 0.341 nan 8.310 nan 0.000 0.480 24 A N 1.788 124.633 122.820 0.042 0.000 1.898 24 A HA 0.111 4.431 4.320 0.000 0.000 0.216 24 A C 2.236 179.847 177.584 0.046 0.000 1.181 24 A CA 1.516 53.579 52.037 0.044 0.000 0.620 24 A CB -0.877 18.151 19.000 0.047 0.000 0.819 24 A HN 0.596 nan 8.150 nan 0.000 0.442 25 L N -0.129 121.121 121.223 0.044 0.000 2.046 25 L HA -0.083 4.257 4.340 0.000 0.000 0.208 25 L C 2.201 179.096 176.870 0.042 0.000 1.077 25 L CA 1.682 56.549 54.840 0.044 0.000 0.747 25 L CB -0.476 41.606 42.059 0.039 0.000 0.896 25 L HN 0.390 nan 8.230 nan 0.000 0.432 26 L N -1.392 119.852 121.223 0.035 0.000 2.093 26 L HA -0.204 4.136 4.340 0.000 0.000 0.208 26 L C 2.568 179.453 176.870 0.024 0.000 1.085 26 L CA 1.531 56.388 54.840 0.028 0.000 0.755 26 L CB -0.524 41.548 42.059 0.021 0.000 0.904 26 L HN 0.346 nan 8.230 nan 0.000 0.435 27 M N -0.522 119.093 119.600 0.024 0.000 2.156 27 M HA -0.136 4.344 4.480 0.000 0.000 0.264 27 M C 2.479 178.798 176.300 0.031 0.000 1.067 27 M CA 2.206 57.516 55.300 0.017 0.000 1.131 27 M CB -0.573 32.039 32.600 0.021 0.000 1.368 27 M HN 0.425 nan 8.290 nan 0.000 0.416 28 T N -2.631 111.955 114.554 0.053 0.000 2.812 28 T HA -0.029 4.321 4.350 0.000 0.000 0.264 28 T C 1.967 176.717 174.700 0.084 0.000 1.042 28 T CA 1.561 63.707 62.100 0.076 0.000 1.140 28 T CB -0.496 68.424 68.868 0.086 0.000 0.870 28 T HN 0.175 nan 8.240 nan 0.000 0.445 29 S N 1.346 117.091 115.700 0.075 0.000 2.370 29 S HA 0.027 4.497 4.470 0.000 0.000 0.226 29 S C 2.393 177.050 174.600 0.095 0.000 1.033 29 S CA 1.300 59.552 58.200 0.086 0.000 1.011 29 S CB -1.142 62.095 63.200 0.061 0.000 0.852 29 S HN 0.779 nan 8.310 nan 0.000 0.457 30 G N 1.271 110.107 108.800 0.059 0.000 2.440 30 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 30 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 30 G C 1.360 176.288 174.900 0.048 0.000 1.154 30 G CA 0.633 45.760 45.100 0.045 0.000 0.767 30 G HN 0.448 nan 8.290 nan 0.000 0.552 31 L N 0.502 121.724 121.223 -0.002 0.000 2.083 31 L HA -0.098 4.242 4.340 0.000 0.000 0.209 31 L C 3.216 180.022 176.870 -0.107 0.000 1.083 31 L CA 1.577 56.336 54.840 -0.135 0.000 0.752 31 L CB -0.636 41.329 42.059 -0.158 0.000 0.899 31 L HN 0.219 nan 8.230 nan 0.000 0.433 32 T N -0.795 113.830 114.554 0.118 0.000 2.708 32 T HA -0.233 4.117 4.350 0.000 0.000 0.266 32 T C 1.832 176.761 174.700 0.382 0.000 1.037 32 T CA 1.303 63.587 62.100 0.305 0.000 1.146 32 T CB -0.175 68.884 68.868 0.318 0.000 0.865 32 T HN 0.083 nan 8.240 nan 0.000 0.435 33 M N -0.039 119.768 119.600 0.345 0.000 2.117 33 M HA 0.021 4.501 4.480 0.000 0.000 0.262 33 M C 1.797 178.324 176.300 0.379 0.000 1.065 33 M CA 1.136 56.693 55.300 0.430 0.000 1.114 33 M CB -0.691 32.068 32.600 0.265 0.000 1.361 33 M HN 0.472 nan 8.290 nan 0.000 0.408 34 W N -0.343 120.983 121.300 0.042 0.000 2.379 34 W HA -0.187 4.473 4.660 0.000 0.000 0.307 34 W C 1.701 178.252 176.519 0.053 0.000 1.200 34 W CA 1.395 58.733 57.345 -0.012 0.000 1.297 34 W CB -0.697 28.669 29.460 -0.157 0.000 1.140 34 W HN 0.173 nan 8.180 nan 0.000 0.507 35 F N -0.897 118.973 119.950 -0.133 0.000 2.293 35 F HA -0.119 4.408 4.527 0.000 0.000 0.300 35 F C 2.400 177.781 175.800 -0.699 0.000 1.086 35 F CA 1.621 59.309 58.000 -0.521 0.000 1.375 35 F CB -1.079 37.638 39.000 -0.472 0.000 1.045 35 F HN 0.079 nan 8.300 nan 0.000 0.516 36 H N -3.817 115.224 119.070 -0.049 0.000 3.205 36 H HA 0.201 4.758 4.556 0.000 0.000 0.252 36 H C 0.437 175.340 175.328 -0.709 0.000 1.015 36 H CA 0.361 56.138 56.048 -0.452 0.000 1.192 36 H CB 0.291 29.610 29.762 -0.737 0.000 1.474 36 H HN 0.126 nan 8.280 nan 0.000 0.484 37 F N 0.820 120.878 119.950 0.181 0.000 2.850 37 F HA 0.201 4.728 4.527 0.000 0.000 0.329 37 F C 0.624 176.491 175.800 0.112 0.000 1.182 37 F CA -0.894 57.185 58.000 0.131 0.000 1.270 37 F CB -0.114 38.960 39.000 0.123 0.000 0.979 37 F HN -0.155 nan 8.300 nan 0.000 0.506 38 N N 1.964 120.767 118.700 0.171 0.000 2.722 38 N HA -0.271 4.469 4.740 0.000 0.000 0.274 38 N C -0.560 175.087 175.510 0.227 0.000 0.987 38 N CA 0.853 54.002 53.050 0.164 0.000 0.817 38 N CB -0.510 38.037 38.487 0.101 0.000 0.921 38 N HN 0.317 nan 8.380 nan 0.000 0.565 39 S N 0.909 116.784 115.700 0.292 0.000 2.543 39 S HA 0.524 4.994 4.470 0.000 0.000 0.271 39 S C 0.344 175.081 174.600 0.228 0.000 1.148 39 S CA -0.770 57.568 58.200 0.231 0.000 0.914 39 S CB 0.900 64.206 63.200 0.177 0.000 1.096 39 S HN 0.278 nan 8.310 nan 0.000 0.471 40 M N 2.923 122.590 119.600 0.113 0.000 2.346 40 M HA 0.109 4.589 4.480 0.000 0.000 0.280 40 M C 1.256 177.534 176.300 -0.037 0.000 1.075 40 M CA -0.029 55.251 55.300 -0.034 0.000 0.989 40 M CB -0.103 32.398 32.600 -0.164 0.000 1.447 40 M HN 0.683 nan 8.290 nan 0.000 0.511 41 T N 1.553 116.115 114.554 0.013 0.000 2.622 41 T HA -0.133 4.217 4.350 0.000 0.000 0.266 41 T C 1.832 176.530 174.700 -0.004 0.000 1.047 41 T CA 1.240 63.343 62.100 0.004 0.000 1.159 41 T CB -0.192 68.688 68.868 0.020 0.000 0.863 41 T HN 0.349 nan 8.240 nan 0.000 0.422 42 L N 0.208 121.439 121.223 0.013 0.000 2.012 42 L HA -0.102 4.238 4.340 0.000 0.000 0.210 42 L C 2.525 179.389 176.870 -0.011 0.000 1.073 42 L CA 1.041 55.887 54.840 0.011 0.000 0.748 42 L CB -0.481 41.597 42.059 0.033 0.000 0.891 42 L HN 0.222 nan 8.230 nan 0.000 0.431 43 L N -0.735 120.468 121.223 -0.033 0.000 2.042 43 L HA -0.271 4.069 4.340 0.000 0.000 0.210 43 L C 2.496 179.314 176.870 -0.087 0.000 1.076 43 L CA 1.878 56.670 54.840 -0.080 0.000 0.749 43 L CB -0.443 41.514 42.059 -0.170 0.000 0.893 43 L HN 0.192 nan 8.230 nan 0.000 0.432 44 M N -0.832 118.715 119.600 -0.087 0.000 2.117 44 M HA -0.185 4.295 4.480 0.000 0.000 0.262 44 M C 2.396 178.669 176.300 -0.045 0.000 1.065 44 M CA 1.774 57.029 55.300 -0.074 0.000 1.114 44 M CB -1.086 31.474 32.600 -0.066 0.000 1.361 44 M HN 0.293 nan 8.290 nan 0.000 0.408 45 I N -0.545 120.007 120.570 -0.029 0.000 2.252 45 I HA -0.180 3.990 4.170 0.000 0.000 0.245 45 I C 2.581 178.691 176.117 -0.011 0.000 1.102 45 I CA 1.310 62.602 61.300 -0.015 0.000 1.385 45 I CB -1.052 36.946 38.000 -0.004 0.000 1.064 45 I HN 0.320 nan 8.210 nan 0.000 0.414 46 G N 1.299 110.092 108.800 -0.012 0.000 2.446 46 G HA2 -0.197 3.763 3.960 0.000 0.000 0.217 46 G HA3 -0.197 3.763 3.960 0.000 0.000 0.217 46 G C 1.716 176.610 174.900 -0.010 0.000 1.168 46 G CA 0.582 45.679 45.100 -0.005 0.000 0.771 46 G HN 0.265 nan 8.290 nan 0.000 0.551 47 L N 0.483 121.691 121.223 -0.026 0.000 2.083 47 L HA -0.094 4.246 4.340 0.000 0.000 0.209 47 L C 3.190 180.046 176.870 -0.022 0.000 1.083 47 L CA 1.556 56.379 54.840 -0.027 0.000 0.752 47 L CB -0.800 41.231 42.059 -0.047 0.000 0.899 47 L HN 0.193 nan 8.230 nan 0.000 0.433 48 T N -1.181 113.359 114.554 -0.024 0.000 2.701 48 T HA -0.168 4.182 4.350 0.000 0.000 0.263 48 T C 1.944 176.634 174.700 -0.016 0.000 1.040 48 T CA 1.962 64.047 62.100 -0.024 0.000 1.147 48 T CB -0.463 68.390 68.868 -0.024 0.000 0.865 48 T HN 0.546 nan 8.240 nan 0.000 0.426 49 T N 0.683 115.234 114.554 -0.004 0.000 2.915 49 T HA -0.095 4.255 4.350 0.000 0.000 0.269 49 T C 1.833 176.536 174.700 0.004 0.000 1.071 49 T CA 1.423 63.529 62.100 0.010 0.000 1.132 49 T CB -0.535 68.350 68.868 0.030 0.000 0.878 49 T HN 0.349 nan 8.240 nan 0.000 0.479 50 N N 0.790 119.489 118.700 -0.003 0.000 2.106 50 N HA -0.064 4.676 4.740 0.000 0.000 0.188 50 N C 2.004 177.493 175.510 -0.035 0.000 1.029 50 N CA 1.324 54.365 53.050 -0.015 0.000 0.848 50 N CB -0.315 38.167 38.487 -0.009 0.000 1.007 50 N HN 0.163 nan 8.380 nan 0.000 0.423 51 M N 0.203 119.790 119.600 -0.021 0.000 2.117 51 M HA -0.090 4.390 4.480 0.000 0.000 0.262 51 M C 2.080 178.372 176.300 -0.013 0.000 1.065 51 M CA 1.144 56.439 55.300 -0.009 0.000 1.114 51 M CB -1.230 31.364 32.600 -0.009 0.000 1.361 51 M HN 0.261 nan 8.290 nan 0.000 0.408 52 L N -0.675 120.526 121.223 -0.037 0.000 2.046 52 L HA -0.210 4.130 4.340 0.000 0.000 0.208 52 L C 2.478 179.253 176.870 -0.158 0.000 1.077 52 L CA 1.290 56.094 54.840 -0.061 0.000 0.747 52 L CB -0.983 41.043 42.059 -0.055 0.000 0.896 52 L HN 0.314 nan 8.230 nan 0.000 0.432 53 T N -0.365 114.104 114.554 -0.142 0.000 2.674 53 T HA -0.202 4.148 4.350 0.000 0.000 0.265 53 T C 1.938 176.465 174.700 -0.289 0.000 1.039 53 T CA 1.504 63.492 62.100 -0.187 0.000 1.150 53 T CB -0.185 68.692 68.868 0.016 0.000 0.864 53 T HN 0.217 nan 8.240 nan 0.000 0.427 54 M N -0.160 119.265 119.600 -0.292 0.000 2.108 54 M HA -0.101 4.379 4.480 0.000 0.000 0.261 54 M C 2.241 178.346 176.300 -0.325 0.000 1.066 54 M CA 1.768 56.727 55.300 -0.568 0.000 1.107 54 M CB -0.564 31.789 32.600 -0.411 0.000 1.356 54 M HN 0.287 nan 8.290 nan 0.000 0.406 55 Y N 1.468 121.652 120.300 -0.192 0.000 2.128 55 Y HA -0.300 4.250 4.550 0.000 0.000 0.284 55 Y C 2.312 178.116 175.900 -0.161 0.000 1.154 55 Y CA 2.019 60.065 58.100 -0.089 0.000 1.149 55 Y CB -0.381 38.023 38.460 -0.092 0.000 0.976 55 Y HN 0.259 nan 8.280 nan 0.000 0.505 56 Q N -1.236 118.270 119.800 -0.489 0.000 2.123 56 Q HA -0.208 4.132 4.340 0.000 0.000 0.199 56 Q C 2.087 177.729 176.000 -0.597 0.000 0.966 56 Q CA 1.252 56.619 55.803 -0.726 0.000 0.845 56 Q CB -0.573 27.389 28.738 -1.293 0.000 0.907 56 Q HN 0.644 nan 8.270 nan 0.000 0.439 57 W N 0.437 121.250 121.300 -0.812 0.000 2.354 57 W HA -0.188 4.472 4.660 0.000 0.000 0.315 57 W C 1.285 177.663 176.519 -0.236 0.000 1.206 57 W CA 1.067 58.153 57.345 -0.432 0.000 1.290 57 W CB -0.476 28.643 29.460 -0.567 0.000 1.152 57 W HN 0.289 nan 8.180 nan 0.000 0.489 58 W N 0.810 122.173 121.300 0.105 0.000 2.425 58 W HA -0.077 4.583 4.660 0.000 0.000 0.277 58 W C 2.502 178.989 176.519 -0.054 0.000 1.231 58 W CA 1.219 58.564 57.345 0.000 0.000 1.248 58 W CB -1.300 28.081 29.460 -0.132 0.000 1.117 58 W HN 0.038 nan 8.180 nan 0.000 0.568 59 R N 0.931 121.427 120.500 -0.006 0.000 2.073 59 R HA -0.160 4.180 4.340 0.000 0.000 0.234 59 R C 1.497 177.822 176.300 0.042 0.000 1.134 59 R CA 2.103 58.144 56.100 -0.099 0.000 0.952 59 R CB -0.457 29.630 30.300 -0.356 0.000 0.850 59 R HN -0.062 nan 8.270 nan 0.000 0.433 60 D N 0.048 120.509 120.400 0.102 0.000 2.178 60 D HA -0.107 4.533 4.640 0.000 0.000 0.201 60 D C 1.941 178.353 176.300 0.187 0.000 0.980 60 D CA 0.948 55.048 54.000 0.167 0.000 0.842 60 D CB -0.046 40.885 40.800 0.218 0.000 0.948 60 D HN 0.110 nan 8.370 nan 0.000 0.472 61 V N 0.967 121.035 119.914 0.257 0.000 2.427 61 V HA -0.184 3.936 4.120 0.000 0.000 0.248 61 V C 2.440 178.585 176.094 0.085 0.000 1.051 61 V CA 0.983 63.453 62.300 0.283 0.000 1.048 61 V CB -0.280 31.804 31.823 0.435 0.000 0.666 61 V HN 0.180 nan 8.190 nan 0.000 0.456 62 I N -0.434 120.144 120.570 0.014 0.000 2.252 62 I HA -0.216 3.954 4.170 0.000 0.000 0.245 62 I C 2.734 178.592 176.117 -0.432 0.000 1.102 62 I CA 1.466 62.638 61.300 -0.214 0.000 1.385 62 I CB -0.372 37.523 38.000 -0.175 0.000 1.064 62 I HN 0.193 nan 8.210 nan 0.000 0.414 63 R N 0.715 121.104 120.500 -0.184 0.000 2.081 63 R HA -0.180 4.160 4.340 0.000 0.000 0.235 63 R C 2.136 178.441 176.300 0.007 0.000 1.131 63 R CA 1.515 57.608 56.100 -0.012 0.000 0.960 63 R CB -0.303 30.125 30.300 0.213 0.000 0.856 63 R HN 0.425 nan 8.270 nan 0.000 0.436 64 E N -0.048 120.181 120.200 0.048 0.000 2.204 64 E HA -0.144 4.206 4.350 0.000 0.000 0.194 64 E C 1.947 178.503 176.600 -0.075 0.000 0.989 64 E CA 1.564 58.045 56.400 0.134 0.000 0.824 64 E CB 0.149 30.008 29.700 0.265 0.000 0.756 64 E HN 0.383 nan 8.360 nan 0.000 0.477 65 S N -0.399 115.094 115.700 -0.344 0.000 2.431 65 S HA -0.002 4.468 4.470 0.000 0.000 0.210 65 S C 2.181 176.522 174.600 -0.432 0.000 1.013 65 S CA 0.645 58.495 58.200 -0.584 0.000 0.920 65 S CB -0.427 62.142 63.200 -1.053 0.000 0.882 65 S HN 0.006 nan 8.310 nan 0.000 0.567 66 T N 1.954 116.187 114.554 -0.535 0.000 2.746 66 T HA 0.121 4.471 4.350 0.000 0.000 0.267 66 T C 1.378 175.900 174.700 -0.297 0.000 1.039 66 T CA 1.521 63.294 62.100 -0.547 0.000 1.142 66 T CB -0.552 67.730 68.868 -0.977 0.000 0.866 66 T HN 0.465 nan 8.240 nan 0.000 0.444 67 F N 0.766 120.595 119.950 -0.201 0.000 2.317 67 F HA 0.142 4.669 4.527 0.000 0.000 0.293 67 F C 2.649 178.375 175.800 -0.124 0.000 1.085 67 F CA 0.116 58.029 58.000 -0.145 0.000 1.390 67 F CB -0.030 38.904 39.000 -0.110 0.000 1.077 67 F HN 0.064 nan 8.300 nan 0.000 0.517 68 Q N -0.043 119.773 119.800 0.025 0.000 2.352 68 Q HA 0.209 4.549 4.340 0.000 0.000 0.212 68 Q C 1.291 177.108 176.000 -0.305 0.000 0.888 68 Q CA 0.456 56.197 55.803 -0.103 0.000 0.934 68 Q CB 1.069 29.797 28.738 -0.016 0.000 1.093 68 Q HN 0.453 nan 8.270 nan 0.000 0.523 69 G N 1.236 109.898 108.800 -0.230 0.000 2.176 69 G HA2 -0.269 3.691 3.960 0.000 0.000 0.252 69 G HA3 -0.269 3.691 3.960 0.000 0.000 0.252 69 G C 0.314 175.085 174.900 -0.214 0.000 1.024 69 G CA 0.354 45.332 45.100 -0.202 0.000 0.755 69 G HN 0.442 nan 8.290 nan 0.000 0.507 70 H N -0.385 118.624 119.070 -0.102 0.000 2.547 70 H HA 0.045 4.601 4.556 0.000 0.000 0.272 70 H C 0.888 176.264 175.328 0.080 0.000 0.989 70 H CA 0.686 56.652 56.048 -0.136 0.000 1.214 70 H CB 0.277 29.681 29.762 -0.597 0.000 1.389 70 H HN 0.718 nan 8.280 nan 0.000 0.577 71 H N 2.174 121.274 119.070 0.050 0.000 2.923 71 H HA 0.078 4.634 4.556 0.000 0.000 0.251 71 H C 0.578 175.996 175.328 0.149 0.000 1.741 71 H CA -0.443 55.687 56.048 0.136 0.000 1.387 71 H CB 0.205 30.109 29.762 0.238 0.000 1.740 71 H HN 0.227 nan 8.280 nan 0.000 0.544 72 T N -0.438 114.205 114.554 0.147 0.000 2.726 72 T HA 0.025 4.375 4.350 0.000 0.000 0.294 72 T C -1.494 173.205 174.700 -0.002 0.000 1.013 72 T CA -1.749 60.384 62.100 0.054 0.000 0.996 72 T CB 1.077 69.935 68.868 -0.015 0.000 1.016 72 T HN 0.141 nan 8.240 nan 0.000 0.529 73 P HA -0.048 nan 4.420 nan 0.000 0.218 73 P C 1.607 178.862 177.300 -0.075 0.000 1.148 73 P CA 1.456 64.510 63.100 -0.077 0.000 0.822 73 P CB -0.308 31.357 31.700 -0.058 0.000 0.784 74 A N -0.790 121.977 122.820 -0.088 0.000 1.898 74 A HA -0.138 4.182 4.320 0.000 0.000 0.216 74 A C 2.314 179.905 177.584 0.012 0.000 1.181 74 A CA 1.650 53.646 52.037 -0.069 0.000 0.620 74 A CB -1.608 17.200 19.000 -0.320 0.000 0.819 74 A HN 0.022 nan 8.150 nan 0.000 0.442 75 V N -0.072 119.825 119.914 -0.029 0.000 2.358 75 V HA -0.293 3.827 4.120 0.000 0.000 0.246 75 V C 2.697 178.703 176.094 -0.146 0.000 1.047 75 V CA 2.269 64.560 62.300 -0.015 0.000 1.035 75 V CB -0.741 31.059 31.823 -0.038 0.000 0.658 75 V HN 0.755 nan 8.190 nan 0.000 0.452 76 Q N -0.401 119.296 119.800 -0.171 0.000 2.167 76 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 76 Q C 2.411 178.213 176.000 -0.330 0.000 0.970 76 Q CA 1.264 56.897 55.803 -0.283 0.000 0.855 76 Q CB -0.033 28.561 28.738 -0.239 0.000 0.911 76 Q HN 0.380 nan 8.270 nan 0.000 0.438 77 K N -0.244 120.049 120.400 -0.177 0.000 2.057 77 K HA -0.098 4.222 4.320 0.000 0.000 0.207 77 K C 1.900 178.434 176.600 -0.110 0.000 1.049 77 K CA 1.388 57.582 56.287 -0.155 0.000 0.931 77 K CB -0.526 31.958 32.500 -0.026 0.000 0.714 77 K HN 0.375 nan 8.250 nan 0.000 0.440 78 G N 1.080 109.899 108.800 0.030 0.000 2.402 78 G HA2 -0.196 3.764 3.960 0.000 0.000 0.216 78 G HA3 -0.196 3.764 3.960 0.000 0.000 0.216 78 G C 1.705 176.630 174.900 0.042 0.000 1.162 78 G CA 0.425 45.615 45.100 0.150 0.000 0.777 78 G HN 0.228 nan 8.290 nan 0.000 0.539 79 L N -0.239 120.885 121.223 -0.165 0.000 2.131 79 L HA -0.040 4.300 4.340 0.000 0.000 0.210 79 L C 3.153 179.861 176.870 -0.271 0.000 1.092 79 L CA 0.861 55.543 54.840 -0.264 0.000 0.759 79 L CB -0.269 41.474 42.059 -0.527 0.000 0.903 79 L HN 0.150 nan 8.230 nan 0.000 0.435 80 R N -1.180 119.085 120.500 -0.391 0.000 2.073 80 R HA -0.183 4.157 4.340 0.000 0.000 0.234 80 R C 2.321 178.749 176.300 0.214 0.000 1.134 80 R CA 1.626 57.760 56.100 0.056 0.000 0.952 80 R CB -0.495 29.795 30.300 -0.018 0.000 0.850 80 R HN 0.221 nan 8.270 nan 0.000 0.433 81 Y N 0.169 120.554 120.300 0.142 0.000 2.181 81 Y HA -0.111 4.439 4.550 0.000 0.000 0.288 81 Y C 2.606 178.602 175.900 0.161 0.000 1.146 81 Y CA 1.392 59.567 58.100 0.126 0.000 1.164 81 Y CB -1.038 37.465 38.460 0.071 0.000 0.982 81 Y HN 0.179 nan 8.280 nan 0.000 0.515 82 G N -0.608 108.381 108.800 0.316 0.000 2.446 82 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 82 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 82 G C 1.701 176.801 174.900 0.334 0.000 1.168 82 G CA 1.317 46.577 45.100 0.267 0.000 0.771 82 G HN 0.307 nan 8.290 nan 0.000 0.551 83 M N 0.394 120.253 119.600 0.432 0.000 2.175 83 M HA 0.204 4.684 4.480 0.000 0.000 0.264 83 M C 2.328 178.933 176.300 0.509 0.000 1.063 83 M CA 1.031 56.655 55.300 0.540 0.000 1.119 83 M CB -0.351 32.686 32.600 0.728 0.000 1.377 83 M HN 0.247 nan 8.290 nan 0.000 0.415 84 I N -0.733 120.087 120.570 0.417 0.000 2.226 84 I HA -0.316 3.854 4.170 0.000 0.000 0.245 84 I C 2.041 178.267 176.117 0.182 0.000 1.100 84 I CA 1.134 62.564 61.300 0.217 0.000 1.374 84 I CB -0.493 37.567 38.000 0.101 0.000 1.057 84 I HN 0.272 nan 8.210 nan 0.000 0.413 85 L N -0.433 120.923 121.223 0.222 0.000 2.083 85 L HA -0.229 4.111 4.340 0.000 0.000 0.209 85 L C 2.560 179.541 176.870 0.185 0.000 1.083 85 L CA 1.268 56.211 54.840 0.172 0.000 0.752 85 L CB -0.653 41.510 42.059 0.173 0.000 0.899 85 L HN 0.204 nan 8.230 nan 0.000 0.433 86 F N 0.967 120.983 119.950 0.110 0.000 2.102 86 F HA -0.211 4.316 4.527 0.000 0.000 0.298 86 F C 2.268 178.096 175.800 0.048 0.000 1.105 86 F CA 1.431 59.488 58.000 0.094 0.000 1.239 86 F CB -0.236 38.842 39.000 0.130 0.000 0.991 86 F HN -0.115 nan 8.300 nan 0.000 0.474 87 I N 0.031 120.576 120.570 -0.041 0.000 2.286 87 I HA -0.324 3.846 4.170 0.000 0.000 0.248 87 I C 2.407 178.313 176.117 -0.352 0.000 1.115 87 I CA 1.385 62.471 61.300 -0.356 0.000 1.392 87 I CB -0.498 37.412 38.000 -0.150 0.000 1.065 87 I HN 0.165 nan 8.210 nan 0.000 0.418 88 I N 0.587 121.075 120.570 -0.137 0.000 2.163 88 I HA -0.328 3.842 4.170 0.000 0.000 0.243 88 I C 2.794 178.863 176.117 -0.081 0.000 1.085 88 I CA 1.883 63.134 61.300 -0.081 0.000 1.347 88 I CB -0.401 37.589 38.000 -0.017 0.000 1.044 88 I HN 0.335 nan 8.210 nan 0.000 0.408 89 S N 0.201 115.843 115.700 -0.097 0.000 2.402 89 S HA -0.160 4.310 4.470 0.000 0.000 0.229 89 S C 1.809 176.361 174.600 -0.081 0.000 1.021 89 S CA 0.908 59.066 58.200 -0.070 0.000 0.974 89 S CB -0.332 62.838 63.200 -0.049 0.000 0.800 89 S HN 0.417 nan 8.310 nan 0.000 0.484 90 E N 0.951 121.015 120.200 -0.227 0.000 2.106 90 E HA -0.023 4.327 4.350 0.000 0.000 0.192 90 E C 2.282 179.049 176.600 0.277 0.000 0.984 90 E CA 1.014 57.380 56.400 -0.057 0.000 0.806 90 E CB -0.412 29.072 29.700 -0.360 0.000 0.750 90 E HN 0.476 nan 8.360 nan 0.000 0.458 91 V N 1.858 121.848 119.914 0.127 0.000 2.343 91 V HA -0.225 3.895 4.120 0.000 0.000 0.247 91 V C 2.421 178.650 176.094 0.225 0.000 1.051 91 V CA 1.146 63.603 62.300 0.262 0.000 1.036 91 V CB -0.368 31.508 31.823 0.088 0.000 0.654 91 V HN 0.266 nan 8.190 nan 0.000 0.451 92 L N -1.159 120.145 121.223 0.136 0.000 2.141 92 L HA -0.151 4.189 4.340 0.000 0.000 0.209 92 L C 2.319 179.281 176.870 0.152 0.000 1.094 92 L CA 2.024 56.934 54.840 0.117 0.000 0.763 92 L CB -1.161 40.942 42.059 0.073 0.000 0.908 92 L HN 0.404 nan 8.230 nan 0.000 0.437 93 F N 0.377 120.322 119.950 -0.009 0.000 2.102 93 F HA -0.218 4.309 4.527 0.000 0.000 0.298 93 F C 2.358 178.072 175.800 -0.144 0.000 1.105 93 F CA 1.336 59.251 58.000 -0.142 0.000 1.239 93 F CB -0.620 38.273 39.000 -0.178 0.000 0.991 93 F HN -0.081 nan 8.300 nan 0.000 0.474 94 F N 0.269 120.305 119.950 0.144 0.000 2.234 94 F HA -0.180 4.347 4.527 0.000 0.000 0.299 94 F C 2.493 178.484 175.800 0.317 0.000 1.087 94 F CA 1.790 59.933 58.000 0.238 0.000 1.340 94 F CB -1.051 38.156 39.000 0.345 0.000 1.031 94 F HN -0.138 nan 8.300 nan 0.000 0.500 95 T N -0.631 114.135 114.554 0.354 0.000 2.737 95 T HA -0.195 4.155 4.350 0.000 0.000 0.269 95 T C 2.305 177.171 174.700 0.277 0.000 1.040 95 T CA 1.417 63.691 62.100 0.289 0.000 1.142 95 T CB -0.956 67.995 68.868 0.137 0.000 0.861 95 T HN 0.474 nan 8.240 nan 0.000 0.456 96 G N 0.336 109.147 108.800 0.018 0.000 2.422 96 G HA2 -0.129 3.831 3.960 0.000 0.000 0.218 96 G HA3 -0.129 3.831 3.960 0.000 0.000 0.218 96 G C 1.188 175.969 174.900 -0.198 0.000 1.146 96 G CA 0.346 45.355 45.100 -0.151 0.000 0.769 96 G HN 0.446 nan 8.290 nan 0.000 0.547 97 F N -0.005 119.931 119.950 -0.024 0.000 2.186 97 F HA 0.205 4.732 4.527 0.000 0.000 0.299 97 F C 2.261 178.084 175.800 0.037 0.000 1.090 97 F CA 0.233 58.194 58.000 -0.066 0.000 1.307 97 F CB -0.613 38.262 39.000 -0.208 0.000 1.019 97 F HN 0.066 nan 8.300 nan 0.000 0.489 98 F N -1.598 118.551 119.950 0.330 0.000 2.186 98 F HA -0.212 4.315 4.527 0.000 0.000 0.299 98 F C 2.284 178.369 175.800 0.474 0.000 1.090 98 F CA 1.037 59.255 58.000 0.363 0.000 1.307 98 F CB -0.760 38.433 39.000 0.321 0.000 1.019 98 F HN 0.046 nan 8.300 nan 0.000 0.489 99 W N 1.301 122.804 121.300 0.339 0.000 2.355 99 W HA -0.172 4.488 4.660 0.000 0.000 0.309 99 W C 2.362 178.989 176.519 0.179 0.000 1.206 99 W CA 1.884 59.361 57.345 0.221 0.000 1.284 99 W CB -1.031 28.480 29.460 0.085 0.000 1.145 99 W HN -0.005 nan 8.180 nan 0.000 0.502 100 A N -0.063 122.969 122.820 0.354 0.000 1.902 100 A HA -0.217 4.103 4.320 0.000 0.000 0.217 100 A C 2.022 179.726 177.584 0.201 0.000 1.181 100 A CA 1.678 53.826 52.037 0.185 0.000 0.623 100 A CB -1.534 17.531 19.000 0.109 0.000 0.818 100 A HN 0.329 nan 8.150 nan 0.000 0.443 101 F N -0.543 119.443 119.950 0.060 0.000 2.075 101 F HA -0.186 4.341 4.527 0.000 0.000 0.297 101 F C 2.122 177.798 175.800 -0.208 0.000 1.113 101 F CA 1.719 59.637 58.000 -0.137 0.000 1.218 101 F CB -0.686 38.133 39.000 -0.300 0.000 0.984 101 F HN 0.309 nan 8.300 nan 0.000 0.472 102 Y N -0.893 119.301 120.300 -0.177 0.000 2.224 102 Y HA -0.238 4.312 4.550 0.000 0.000 0.289 102 Y C 2.687 178.453 175.900 -0.223 0.000 1.146 102 Y CA 1.814 59.726 58.100 -0.314 0.000 1.182 102 Y CB -0.860 37.532 38.460 -0.113 0.000 0.983 102 Y HN 0.286 nan 8.280 nan 0.000 0.524 103 H N -0.587 118.519 119.070 0.060 0.000 2.321 103 H HA -0.157 4.399 4.556 0.000 0.000 0.300 103 H C 2.241 177.517 175.328 -0.086 0.000 1.087 103 H CA 2.138 58.222 56.048 0.059 0.000 1.319 103 H CB -0.049 29.811 29.762 0.163 0.000 1.379 103 H HN 0.116 nan 8.280 nan 0.000 0.501 104 S N -0.621 115.044 115.700 -0.058 0.000 2.371 104 S HA -0.171 4.299 4.470 0.000 0.000 0.224 104 S C 2.359 176.666 174.600 -0.487 0.000 1.029 104 S CA 1.096 59.205 58.200 -0.152 0.000 0.978 104 S CB -0.316 62.838 63.200 -0.076 0.000 0.833 104 S HN 0.702 nan 8.310 nan 0.000 0.466 105 S N 1.664 116.731 115.700 -1.054 0.000 2.436 105 S HA 0.149 4.619 4.470 0.000 0.000 0.228 105 S C 1.690 175.959 174.600 -0.551 0.000 1.014 105 S CA 0.462 57.764 58.200 -1.496 0.000 0.950 105 S CB -0.529 61.313 63.200 -2.263 0.000 0.784 105 S HN 0.394 nan 8.310 nan 0.000 0.504 106 L N 0.740 121.796 121.223 -0.278 0.000 2.418 106 L HA 0.331 4.671 4.340 0.000 0.000 0.218 106 L C 1.258 178.078 176.870 -0.083 0.000 1.125 106 L CA 0.627 55.428 54.840 -0.065 0.000 0.835 106 L CB -0.134 41.915 42.059 -0.016 0.000 0.953 106 L HN 0.473 nan 8.230 nan 0.000 0.454 107 A N 0.036 122.776 122.820 -0.133 0.000 3.317 107 A HA 0.491 4.811 4.320 0.000 0.000 0.307 107 A C -2.514 175.048 177.584 -0.036 0.000 1.003 107 A CA -0.978 51.005 52.037 -0.089 0.000 0.882 107 A CB -0.230 18.681 19.000 -0.149 0.000 1.136 107 A HN -0.117 nan 8.150 nan 0.000 0.488 108 P HA 0.171 nan 4.420 nan 0.000 0.263 108 P C 0.768 178.114 177.300 0.077 0.000 1.195 108 P CA 0.597 63.775 63.100 0.129 0.000 0.762 108 P CB 0.739 32.549 31.700 0.184 0.000 0.799 109 T N 1.469 116.074 114.554 0.084 0.000 2.828 109 T HA 0.219 4.569 4.350 0.000 0.000 0.290 109 T C -1.778 172.947 174.700 0.041 0.000 1.019 109 T CA -1.724 60.409 62.100 0.055 0.000 1.031 109 T CB 0.225 69.129 68.868 0.061 0.000 1.001 109 T HN 0.114 nan 8.240 nan 0.000 0.531 110 P HA -0.049 nan 4.420 nan 0.000 0.219 110 P C 1.120 178.425 177.300 0.008 0.000 1.146 110 P CA 0.917 64.025 63.100 0.013 0.000 0.808 110 P CB -0.003 31.703 31.700 0.010 0.000 0.779 111 E N -0.962 119.247 120.200 0.015 0.000 2.265 111 E HA -0.087 4.263 4.350 0.000 0.000 0.196 111 E C 1.573 178.170 176.600 -0.006 0.000 0.996 111 E CA 0.783 57.187 56.400 0.006 0.000 0.832 111 E CB -0.658 29.052 29.700 0.015 0.000 0.756 111 E HN 0.291 nan 8.360 nan 0.000 0.491 112 L N -1.557 119.667 121.223 0.002 0.000 2.529 112 L HA 0.244 4.584 4.340 0.000 0.000 0.223 112 L C 1.299 178.139 176.870 -0.051 0.000 1.113 112 L CA 0.437 55.261 54.840 -0.028 0.000 0.861 112 L CB 0.143 42.210 42.059 0.013 0.000 1.012 112 L HN 0.344 nan 8.230 nan 0.000 0.461 113 G N -0.626 108.158 108.800 -0.028 0.000 2.163 113 G HA2 -0.167 3.793 3.960 0.000 0.000 0.213 113 G HA3 -0.167 3.793 3.960 0.000 0.000 0.213 113 G C 0.856 175.747 174.900 -0.016 0.000 0.991 113 G CA -0.125 44.955 45.100 -0.033 0.000 0.653 113 G HN 0.535 nan 8.290 nan 0.000 0.518 114 G N -1.339 107.465 108.800 0.005 0.000 2.198 114 G HA2 0.040 4.000 3.960 0.000 0.000 0.260 114 G HA3 0.040 4.000 3.960 0.000 0.000 0.260 114 G C 1.041 175.958 174.900 0.027 0.000 1.025 114 G CA 1.414 46.526 45.100 0.020 0.000 0.769 114 G HN 2.432 nan 8.290 nan 0.000 0.507 115 C N -3.159 116.159 119.300 0.030 0.000 3.171 115 C HA 0.916 5.376 4.460 0.000 0.000 0.308 115 C C -0.423 174.619 174.990 0.086 0.000 1.334 115 C CA -1.716 57.323 59.018 0.036 0.000 1.473 115 C CB 2.091 29.816 27.740 -0.025 0.000 1.866 115 C HN 0.837 nan 8.230 nan 0.000 0.465 116 W N 2.797 124.030 121.300 -0.112 0.000 2.900 116 W HA 0.554 5.214 4.660 0.000 0.000 0.336 116 W C -2.567 173.855 176.519 -0.161 0.000 1.064 116 W CA -1.528 55.741 57.345 -0.127 0.000 1.237 116 W CB 1.892 31.270 29.460 -0.137 0.000 1.391 116 W HN 0.834 nan 8.180 nan 0.000 0.468 117 P HA 0.244 nan 4.420 nan 0.000 0.272 117 P C -2.570 174.290 177.300 -0.733 0.000 1.230 117 P CA -0.916 61.528 63.100 -1.094 0.000 0.788 117 P CB 0.148 31.276 31.700 -0.953 0.000 0.949 118 P HA 0.024 nan 4.420 nan 0.000 0.269 118 P C -0.118 176.935 177.300 -0.412 0.000 1.217 118 P CA 0.338 63.157 63.100 -0.468 0.000 0.783 118 P CB -0.031 31.405 31.700 -0.440 0.000 0.898 119 T N 1.584 115.977 114.554 -0.268 0.000 2.928 119 T HA 0.324 4.674 4.350 0.000 0.000 0.305 119 T C 1.395 175.927 174.700 -0.280 0.000 1.035 119 T CA 1.406 63.368 62.100 -0.230 0.000 1.145 119 T CB -0.373 68.410 68.868 -0.141 0.000 0.963 119 T HN 0.825 nan 8.240 nan 0.000 0.545 120 G N 2.650 111.251 108.800 -0.331 0.000 2.195 120 G HA2 -0.191 3.769 3.960 0.000 0.000 0.246 120 G HA3 -0.191 3.769 3.960 0.000 0.000 0.246 120 G C 0.123 174.650 174.900 -0.622 0.000 0.984 120 G CA -0.544 44.336 45.100 -0.367 0.000 0.633 120 G HN 0.626 nan 8.290 nan 0.000 0.525 121 I N 2.326 122.443 120.570 -0.754 0.000 2.336 121 I HA 0.387 4.557 4.170 0.000 0.000 0.292 121 I C -0.298 175.237 176.117 -0.969 0.000 0.991 121 I CA -0.679 60.101 61.300 -0.866 0.000 1.227 121 I CB 1.079 38.421 38.000 -1.096 0.000 1.366 121 I HN 0.092 nan 8.210 nan 0.000 0.466 122 H N 6.259 125.139 119.070 -0.318 0.000 2.725 122 H HA 0.363 4.919 4.556 0.000 0.000 0.283 122 H C -2.282 172.957 175.328 -0.147 0.000 1.110 122 H CA -1.997 53.931 56.048 -0.199 0.000 1.289 122 H CB 0.802 30.511 29.762 -0.088 0.000 1.400 122 H HN 0.254 nan 8.280 nan 0.000 0.493 123 P HA -0.005 nan 4.420 nan 0.000 0.268 123 P C 0.512 177.900 177.300 0.148 0.000 1.208 123 P CA -0.257 62.788 63.100 -0.093 0.000 0.777 123 P CB 1.027 32.671 31.700 -0.093 0.000 0.875 124 L N 1.771 123.159 121.223 0.275 0.000 2.473 124 L HA 0.138 4.478 4.340 0.000 0.000 0.268 124 L C 1.158 178.169 176.870 0.236 0.000 1.215 124 L CA -0.218 54.789 54.840 0.279 0.000 0.823 124 L CB -0.052 42.240 42.059 0.388 0.000 1.099 124 L HN 0.406 nan 8.230 nan 0.000 0.483 125 N N 2.794 121.608 118.700 0.189 0.000 2.411 125 N HA 0.113 4.853 4.740 0.000 0.000 0.259 125 N C -1.669 173.951 175.510 0.182 0.000 1.103 125 N CA -1.887 51.252 53.050 0.149 0.000 0.954 125 N CB 1.179 39.726 38.487 0.099 0.000 1.085 125 N HN 0.292 nan 8.380 nan 0.000 0.485 126 P HA -0.104 nan 4.420 nan 0.000 0.225 126 P C 0.900 178.292 177.300 0.153 0.000 1.148 126 P CA 0.571 63.777 63.100 0.176 0.000 0.779 126 P CB 0.474 32.182 31.700 0.014 0.000 0.780 127 L N -0.657 120.608 121.223 0.069 0.000 2.591 127 L HA 0.184 4.524 4.340 0.000 0.000 0.228 127 L C 1.717 178.612 176.870 0.043 0.000 1.133 127 L CA 0.798 55.656 54.840 0.031 0.000 0.880 127 L CB -1.133 40.922 42.059 -0.007 0.000 1.033 127 L HN 0.073 nan 8.230 nan 0.000 0.450 128 E N -0.731 119.513 120.200 0.074 0.000 3.536 128 E HA 0.083 4.433 4.350 0.000 0.000 0.381 128 E C 1.724 178.352 176.600 0.046 0.000 0.471 128 E CA -0.091 56.344 56.400 0.058 0.000 2.090 128 E CB 0.225 29.966 29.700 0.068 0.000 2.208 128 E HN -0.132 nan 8.360 nan 0.000 0.475 129 V N 1.941 121.886 119.914 0.053 0.000 2.407 129 V HA -0.154 3.966 4.120 0.000 0.000 0.248 129 V C -1.167 174.920 176.094 -0.012 0.000 1.055 129 V CA 1.830 64.129 62.300 -0.002 0.000 1.049 129 V CB -1.413 30.406 31.823 -0.006 0.000 0.662 129 V HN 0.308 nan 8.190 nan 0.000 0.455 130 P HA -0.137 nan 4.420 nan 0.000 0.218 130 P C 1.876 179.237 177.300 0.101 0.000 1.149 130 P CA 1.074 64.247 63.100 0.122 0.000 0.817 130 P CB 0.004 31.800 31.700 0.161 0.000 0.785 131 L N -0.950 120.298 121.223 0.042 0.000 2.072 131 L HA -0.055 4.285 4.340 0.000 0.000 0.205 131 L C 2.034 178.823 176.870 -0.135 0.000 1.079 131 L CA 1.535 56.295 54.840 -0.132 0.000 0.752 131 L CB -1.470 40.553 42.059 -0.059 0.000 0.906 131 L HN -0.134 nan 8.230 nan 0.000 0.436 132 L N 0.120 121.285 121.223 -0.097 0.000 2.012 132 L HA -0.212 4.128 4.340 0.000 0.000 0.210 132 L C 2.230 178.985 176.870 -0.191 0.000 1.073 132 L CA 1.778 56.542 54.840 -0.126 0.000 0.748 132 L CB -1.204 40.775 42.059 -0.133 0.000 0.891 132 L HN 0.343 nan 8.230 nan 0.000 0.431 133 N N -0.709 117.842 118.700 -0.249 0.000 2.094 133 N HA -0.174 4.566 4.740 0.000 0.000 0.191 133 N C 1.725 177.084 175.510 -0.251 0.000 1.023 133 N CA 1.965 54.799 53.050 -0.360 0.000 0.857 133 N CB -0.598 37.501 38.487 -0.646 0.000 1.013 133 N HN 0.465 nan 8.380 nan 0.000 0.426 134 T N 0.228 114.735 114.554 -0.078 0.000 2.746 134 T HA -0.119 4.231 4.350 0.000 0.000 0.267 134 T C 2.170 176.837 174.700 -0.055 0.000 1.039 134 T CA 1.654 63.777 62.100 0.038 0.000 1.142 134 T CB -0.365 68.391 68.868 -0.188 0.000 0.866 134 T HN 0.481 nan 8.240 nan 0.000 0.444 135 S N 1.179 116.830 115.700 -0.081 0.000 2.402 135 S HA -0.065 4.405 4.470 0.000 0.000 0.229 135 S C 2.162 176.759 174.600 -0.006 0.000 1.021 135 S CA 0.789 58.966 58.200 -0.038 0.000 0.974 135 S CB -0.865 62.316 63.200 -0.031 0.000 0.800 135 S HN 0.279 nan 8.310 nan 0.000 0.484 136 V N 2.172 122.069 119.914 -0.029 0.000 2.261 136 V HA -0.112 4.008 4.120 0.000 0.000 0.246 136 V C 2.619 178.734 176.094 0.034 0.000 1.047 136 V CA 1.915 64.230 62.300 0.024 0.000 1.015 136 V CB -0.763 31.043 31.823 -0.027 0.000 0.642 136 V HN 0.487 nan 8.190 nan 0.000 0.446 137 L N -0.956 120.230 121.223 -0.061 0.000 2.093 137 L HA -0.143 4.197 4.340 0.000 0.000 0.208 137 L C 2.396 179.258 176.870 -0.012 0.000 1.085 137 L CA 1.337 56.106 54.840 -0.117 0.000 0.755 137 L CB -0.468 41.378 42.059 -0.355 0.000 0.904 137 L HN 0.311 nan 8.230 nan 0.000 0.435 138 L N -0.333 120.897 121.223 0.012 0.000 2.083 138 L HA -0.189 4.151 4.340 0.000 0.000 0.209 138 L C 2.874 179.800 176.870 0.094 0.000 1.083 138 L CA 1.134 56.006 54.840 0.053 0.000 0.752 138 L CB -0.666 41.415 42.059 0.036 0.000 0.899 138 L HN 0.237 nan 8.230 nan 0.000 0.433 139 A N 0.089 122.963 122.820 0.091 0.000 1.933 139 A HA -0.214 4.106 4.320 0.000 0.000 0.218 139 A C 2.500 180.183 177.584 0.165 0.000 1.175 139 A CA 1.927 54.033 52.037 0.116 0.000 0.628 139 A CB -0.658 18.403 19.000 0.103 0.000 0.814 139 A HN 0.525 nan 8.150 nan 0.000 0.444 140 S N -0.596 115.223 115.700 0.199 0.000 2.447 140 S HA 0.069 4.539 4.470 0.000 0.000 0.233 140 S C 1.888 176.695 174.600 0.345 0.000 1.006 140 S CA 1.150 59.519 58.200 0.281 0.000 0.957 140 S CB -0.772 62.692 63.200 0.439 0.000 0.773 140 S HN 0.625 nan 8.310 nan 0.000 0.507 141 G N 1.269 110.254 108.800 0.308 0.000 2.421 141 G HA2 -0.033 3.927 3.960 0.000 0.000 0.217 141 G HA3 -0.033 3.927 3.960 0.000 0.000 0.217 141 G C 1.356 176.461 174.900 0.341 0.000 1.143 141 G CA 0.844 46.163 45.100 0.365 0.000 0.784 141 G HN 0.483 nan 8.290 nan 0.000 0.541 142 V N 1.862 121.927 119.914 0.252 0.000 2.379 142 V HA -0.154 3.966 4.120 0.000 0.000 0.245 142 V C 3.213 179.479 176.094 0.288 0.000 1.044 142 V CA 2.202 64.642 62.300 0.233 0.000 1.036 142 V CB -0.335 31.586 31.823 0.163 0.000 0.664 142 V HN 0.573 nan 8.190 nan 0.000 0.453 143 S N -0.067 115.798 115.700 0.276 0.000 2.402 143 S HA -0.097 4.373 4.470 0.000 0.000 0.229 143 S C 2.026 176.775 174.600 0.247 0.000 1.021 143 S CA 1.381 59.776 58.200 0.325 0.000 0.974 143 S CB -0.560 62.792 63.200 0.253 0.000 0.800 143 S HN 0.530 nan 8.310 nan 0.000 0.484 144 I N 1.700 122.386 120.570 0.194 0.000 2.546 144 I HA -0.129 4.041 4.170 0.000 0.000 0.255 144 I C 1.886 178.175 176.117 0.286 0.000 1.163 144 I CA 1.184 62.567 61.300 0.139 0.000 1.457 144 I CB -0.309 37.672 38.000 -0.031 0.000 1.092 144 I HN 0.319 nan 8.210 nan 0.000 0.434 145 T N -0.037 114.736 114.554 0.364 0.000 2.857 145 T HA -0.205 4.145 4.350 0.000 0.000 0.266 145 T C 1.298 176.322 174.700 0.539 0.000 1.048 145 T CA 1.189 63.568 62.100 0.464 0.000 1.139 145 T CB -0.401 68.724 68.868 0.429 0.000 0.874 145 T HN 0.607 nan 8.240 nan 0.000 0.455 146 W N 2.771 124.217 121.300 0.242 0.000 2.358 146 W HA 0.053 4.713 4.660 0.000 0.000 0.303 146 W C 2.463 179.079 176.519 0.161 0.000 1.208 146 W CA 0.562 58.011 57.345 0.173 0.000 1.274 146 W CB -1.061 28.453 29.460 0.091 0.000 1.138 146 W HN 0.243 nan 8.180 nan 0.000 0.515 147 A N -0.342 122.460 122.820 -0.030 0.000 1.908 147 A HA -0.298 4.022 4.320 0.000 0.000 0.218 147 A C 2.205 179.691 177.584 -0.164 0.000 1.181 147 A CA 2.006 53.899 52.037 -0.240 0.000 0.627 147 A CB -1.589 17.351 19.000 -0.101 0.000 0.818 147 A HN 0.656 nan 8.150 nan 0.000 0.445 148 H N -1.714 117.367 119.070 0.018 0.000 2.321 148 H HA -0.169 4.387 4.556 0.000 0.000 0.300 148 H C 2.055 177.271 175.328 -0.187 0.000 1.087 148 H CA 1.660 57.674 56.048 -0.057 0.000 1.319 148 H CB -0.140 29.744 29.762 0.203 0.000 1.379 148 H HN 0.646 nan 8.280 nan 0.000 0.501 149 H N -0.334 118.717 119.070 -0.031 0.000 2.389 149 H HA -0.066 4.490 4.556 0.000 0.000 0.299 149 H C 2.549 177.837 175.328 -0.067 0.000 1.081 149 H CA 1.210 57.216 56.048 -0.070 0.000 1.345 149 H CB 0.173 29.984 29.762 0.081 0.000 1.393 149 H HN 0.324 nan 8.280 nan 0.000 0.520 150 S N 0.804 116.535 115.700 0.052 0.000 2.368 150 S HA -0.120 4.350 4.470 0.000 0.000 0.225 150 S C 2.251 176.771 174.600 -0.134 0.000 1.030 150 S CA 0.789 58.987 58.200 -0.003 0.000 0.999 150 S CB -0.322 62.825 63.200 -0.089 0.000 0.844 150 S HN 0.164 nan 8.310 nan 0.000 0.459 151 L N 1.728 122.768 121.223 -0.305 0.000 2.017 151 L HA 0.014 4.354 4.340 0.000 0.000 0.208 151 L C 2.121 178.829 176.870 -0.269 0.000 1.073 151 L CA 1.800 56.407 54.840 -0.388 0.000 0.745 151 L CB -0.618 40.995 42.059 -0.745 0.000 0.894 151 L HN 0.306 nan 8.230 nan 0.000 0.432 152 M N -1.064 118.361 119.600 -0.292 0.000 2.213 152 M HA -0.174 4.306 4.480 0.000 0.000 0.263 152 M C 1.613 177.884 176.300 -0.047 0.000 1.062 152 M CA 1.503 56.714 55.300 -0.148 0.000 1.105 152 M CB -0.336 32.127 32.600 -0.227 0.000 1.385 152 M HN 0.296 nan 8.290 nan 0.000 0.417 153 E N -0.094 120.086 120.200 -0.032 0.000 2.502 153 E HA 0.094 4.444 4.350 0.000 0.000 0.194 153 E C 0.956 177.566 176.600 0.016 0.000 1.062 153 E CA 0.232 56.643 56.400 0.020 0.000 0.867 153 E CB 0.058 29.794 29.700 0.060 0.000 0.888 153 E HN 0.664 nan 8.360 nan 0.000 0.510 154 G N 2.658 111.452 108.800 -0.010 0.000 2.160 154 G HA2 -0.250 3.711 3.960 0.000 0.000 0.251 154 G HA3 -0.250 3.711 3.960 0.000 0.000 0.251 154 G C -0.238 174.656 174.900 -0.011 0.000 1.008 154 G CA 0.314 45.413 45.100 -0.003 0.000 0.724 154 G HN 0.289 nan 8.290 nan 0.000 0.514 155 D N -0.139 120.248 120.400 -0.021 0.000 2.456 155 D HA 0.318 4.958 4.640 0.000 0.000 0.219 155 D C 1.507 177.749 176.300 -0.097 0.000 1.126 155 D CA -0.637 53.352 54.000 -0.019 0.000 0.890 155 D CB 0.432 41.283 40.800 0.085 0.000 1.025 155 D HN 0.378 nan 8.370 nan 0.000 0.511 156 R N 3.871 124.296 120.500 -0.126 0.000 2.070 156 R HA -0.152 4.188 4.340 0.000 0.000 0.233 156 R C 1.875 178.032 176.300 -0.239 0.000 1.137 156 R CA 1.322 57.301 56.100 -0.201 0.000 0.945 156 R CB 0.110 30.290 30.300 -0.200 0.000 0.845 156 R HN 0.269 nan 8.270 nan 0.000 0.430 157 K N -0.478 119.779 120.400 -0.239 0.000 2.032 157 K HA -0.210 4.111 4.320 0.000 0.000 0.209 157 K C 1.843 178.310 176.600 -0.222 0.000 1.048 157 K CA 2.134 58.260 56.287 -0.268 0.000 0.927 157 K CB -0.196 32.097 32.500 -0.346 0.000 0.712 157 K HN 0.478 nan 8.250 nan 0.000 0.441 158 H N -0.695 118.322 119.070 -0.088 0.000 2.462 158 H HA -0.049 4.507 4.556 0.000 0.000 0.292 158 H C 2.042 177.102 175.328 -0.446 0.000 1.049 158 H CA 0.950 56.924 56.048 -0.125 0.000 1.334 158 H CB 0.164 30.016 29.762 0.149 0.000 1.404 158 H HN 0.194 nan 8.280 nan 0.000 0.544 159 M N 0.769 120.213 119.600 -0.260 0.000 2.099 159 M HA -0.131 4.349 4.480 0.000 0.000 0.262 159 M C 1.890 177.988 176.300 -0.338 0.000 1.067 159 M CA 1.511 56.582 55.300 -0.381 0.000 1.124 159 M CB -0.430 31.953 32.600 -0.362 0.000 1.353 159 M HN 0.329 nan 8.290 nan 0.000 0.410 160 L N -0.344 120.715 121.223 -0.274 0.000 2.083 160 L HA -0.246 4.094 4.340 0.000 0.000 0.209 160 L C 2.627 179.516 176.870 0.032 0.000 1.083 160 L CA 1.385 56.118 54.840 -0.177 0.000 0.752 160 L CB -0.659 41.224 42.059 -0.294 0.000 0.899 160 L HN 0.439 nan 8.230 nan 0.000 0.433 161 Q N -0.268 119.479 119.800 -0.089 0.000 2.020 161 Q HA -0.231 4.109 4.340 0.000 0.000 0.202 161 Q C 2.331 178.247 176.000 -0.140 0.000 0.982 161 Q CA 1.876 57.660 55.803 -0.032 0.000 0.838 161 Q CB -0.112 28.640 28.738 0.023 0.000 0.899 161 Q HN 0.532 nan 8.270 nan 0.000 0.423 162 A N 0.461 122.910 122.820 -0.619 0.000 1.902 162 A HA -0.179 4.141 4.320 0.000 0.000 0.217 162 A C 1.943 179.396 177.584 -0.219 0.000 1.181 162 A CA 1.256 52.882 52.037 -0.686 0.000 0.623 162 A CB -0.704 17.526 19.000 -1.284 0.000 0.818 162 A HN 0.462 nan 8.150 nan 0.000 0.443 163 L N -1.543 119.595 121.223 -0.142 0.000 2.093 163 L HA -0.043 4.297 4.340 0.000 0.000 0.208 163 L C 2.140 178.985 176.870 -0.041 0.000 1.085 163 L CA 1.983 56.809 54.840 -0.023 0.000 0.755 163 L CB -0.908 41.214 42.059 0.104 0.000 0.904 163 L HN 0.449 nan 8.230 nan 0.000 0.435 164 F N -0.121 119.769 119.950 -0.099 0.000 2.134 164 F HA -0.204 4.323 4.527 0.000 0.000 0.299 164 F C 2.220 177.907 175.800 -0.187 0.000 1.097 164 F CA 1.728 59.570 58.000 -0.262 0.000 1.264 164 F CB -0.242 38.646 39.000 -0.186 0.000 1.001 164 F HN 0.066 nan 8.300 nan 0.000 0.479 165 I N -0.381 120.137 120.570 -0.087 0.000 2.226 165 I HA -0.313 3.857 4.170 0.000 0.000 0.245 165 I C 2.214 178.229 176.117 -0.171 0.000 1.100 165 I CA 1.724 62.962 61.300 -0.103 0.000 1.374 165 I CB -0.794 37.273 38.000 0.112 0.000 1.057 165 I HN 0.147 nan 8.210 nan 0.000 0.413 166 T N 1.146 115.600 114.554 -0.166 0.000 2.746 166 T HA -0.139 4.211 4.350 0.000 0.000 0.267 166 T C 1.894 176.388 174.700 -0.344 0.000 1.039 166 T CA 1.432 63.406 62.100 -0.210 0.000 1.142 166 T CB -0.265 68.430 68.868 -0.290 0.000 0.866 166 T HN 0.245 nan 8.240 nan 0.000 0.444 167 I N 1.109 121.417 120.570 -0.437 0.000 2.252 167 I HA -0.164 4.006 4.170 0.000 0.000 0.245 167 I C 2.720 178.611 176.117 -0.377 0.000 1.102 167 I CA 1.093 62.117 61.300 -0.459 0.000 1.385 167 I CB -0.690 37.010 38.000 -0.499 0.000 1.064 167 I HN 0.233 nan 8.210 nan 0.000 0.414 168 T N 1.377 115.631 114.554 -0.500 0.000 2.720 168 T HA -0.148 4.202 4.350 0.000 0.000 0.268 168 T C 1.945 176.571 174.700 -0.123 0.000 1.037 168 T CA 1.316 63.179 62.100 -0.396 0.000 1.144 168 T CB -0.331 68.218 68.868 -0.533 0.000 0.864 168 T HN 0.239 nan 8.240 nan 0.000 0.444 169 L N 0.578 121.766 121.223 -0.058 0.000 2.046 169 L HA 0.006 4.346 4.340 0.000 0.000 0.208 169 L C 3.016 180.006 176.870 0.200 0.000 1.077 169 L CA 1.309 56.226 54.840 0.128 0.000 0.747 169 L CB -0.909 41.230 42.059 0.134 0.000 0.896 169 L HN 0.355 nan 8.230 nan 0.000 0.432 170 G N -0.583 108.310 108.800 0.154 0.000 2.418 170 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 170 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 170 G C 1.580 176.610 174.900 0.217 0.000 1.158 170 G CA 0.874 46.145 45.100 0.285 0.000 0.771 170 G HN 0.193 nan 8.290 nan 0.000 0.545 171 V N -0.130 119.846 119.914 0.103 0.000 2.358 171 V HA -0.167 3.953 4.120 0.000 0.000 0.246 171 V C 2.298 178.495 176.094 0.172 0.000 1.047 171 V CA 1.497 63.854 62.300 0.095 0.000 1.035 171 V CB -0.674 31.151 31.823 0.004 0.000 0.658 171 V HN 0.442 nan 8.190 nan 0.000 0.452 172 Y N 0.561 120.871 120.300 0.017 0.000 2.128 172 Y HA -0.295 4.255 4.550 0.000 0.000 0.284 172 Y C 2.320 178.229 175.900 0.015 0.000 1.154 172 Y CA 1.532 59.635 58.100 0.005 0.000 1.149 172 Y CB -0.878 37.581 38.460 -0.002 0.000 0.976 172 Y HN 0.327 nan 8.280 nan 0.000 0.505 173 F N 0.380 120.280 119.950 -0.083 0.000 2.126 173 F HA -0.240 4.287 4.527 0.000 0.000 0.299 173 F C 2.209 177.899 175.800 -0.184 0.000 1.096 173 F CA 2.465 60.314 58.000 -0.252 0.000 1.255 173 F CB -0.599 38.258 39.000 -0.238 0.000 0.997 173 F HN -0.035 nan 8.300 nan 0.000 0.479 174 T N 1.721 116.394 114.554 0.199 0.000 2.708 174 T HA -0.175 4.175 4.350 0.000 0.000 0.266 174 T C 2.088 176.755 174.700 -0.055 0.000 1.037 174 T CA 1.787 63.947 62.100 0.099 0.000 1.146 174 T CB -0.532 68.427 68.868 0.150 0.000 0.865 174 T HN 0.258 nan 8.240 nan 0.000 0.435 175 L N 0.306 121.522 121.223 -0.010 0.000 2.056 175 L HA -0.024 4.316 4.340 0.000 0.000 0.207 175 L C 2.501 179.322 176.870 -0.081 0.000 1.078 175 L CA 1.044 55.878 54.840 -0.010 0.000 0.749 175 L CB -0.618 41.483 42.059 0.070 0.000 0.901 175 L HN 0.249 nan 8.230 nan 0.000 0.433 176 L N -0.695 120.415 121.223 -0.188 0.000 2.046 176 L HA -0.242 4.098 4.340 0.000 0.000 0.208 176 L C 2.685 179.385 176.870 -0.283 0.000 1.077 176 L CA 1.105 55.784 54.840 -0.269 0.000 0.747 176 L CB -0.376 41.391 42.059 -0.488 0.000 0.896 176 L HN 0.273 nan 8.230 nan 0.000 0.432 177 Q N -0.083 119.447 119.800 -0.449 0.000 2.079 177 Q HA -0.137 4.203 4.340 0.000 0.000 0.200 177 Q C 2.216 178.024 176.000 -0.320 0.000 0.974 177 Q CA 1.837 57.372 55.803 -0.447 0.000 0.840 177 Q CB -0.213 28.144 28.738 -0.635 0.000 0.898 177 Q HN 0.445 nan 8.270 nan 0.000 0.430 178 A N -0.507 122.178 122.820 -0.225 0.000 1.883 178 A HA -0.213 4.107 4.320 0.000 0.000 0.217 178 A C 2.264 179.890 177.584 0.069 0.000 1.186 178 A CA 2.015 54.002 52.037 -0.083 0.000 0.624 178 A CB -1.207 17.772 19.000 -0.034 0.000 0.822 178 A HN 0.455 nan 8.150 nan 0.000 0.444 179 S N -0.834 114.892 115.700 0.043 0.000 2.368 179 S HA -0.178 4.292 4.470 0.000 0.000 0.225 179 S C 1.959 176.668 174.600 0.182 0.000 1.030 179 S CA 1.530 59.798 58.200 0.113 0.000 0.999 179 S CB -0.406 62.828 63.200 0.056 0.000 0.844 179 S HN 0.549 nan 8.310 nan 0.000 0.459 180 E N -0.083 120.208 120.200 0.151 0.000 2.077 180 E HA -0.116 4.234 4.350 0.000 0.000 0.193 180 E C 1.874 178.705 176.600 0.386 0.000 0.989 180 E CA 1.086 57.628 56.400 0.237 0.000 0.800 180 E CB -0.403 29.452 29.700 0.259 0.000 0.746 180 E HN 0.624 nan 8.360 nan 0.000 0.452 181 Y N -0.066 120.371 120.300 0.228 0.000 2.145 181 Y HA -0.240 4.310 4.550 0.000 0.000 0.286 181 Y C 2.288 178.272 175.900 0.141 0.000 1.145 181 Y CA 0.837 59.107 58.100 0.283 0.000 1.148 181 Y CB -1.208 37.418 38.460 0.278 0.000 0.981 181 Y HN 0.195 nan 8.280 nan 0.000 0.507 182 Y N 0.978 121.403 120.300 0.209 0.000 2.181 182 Y HA -0.203 4.347 4.550 0.000 0.000 0.288 182 Y C 2.173 178.096 175.900 0.038 0.000 1.146 182 Y CA 1.727 59.878 58.100 0.085 0.000 1.164 182 Y CB 0.071 38.572 38.460 0.069 0.000 0.982 182 Y HN 0.017 nan 8.280 nan 0.000 0.515 183 E N 0.798 121.017 120.200 0.032 0.000 2.208 183 E HA 0.021 4.371 4.350 0.000 0.000 0.193 183 E C 0.858 177.374 176.600 -0.141 0.000 0.988 183 E CA 0.673 57.036 56.400 -0.062 0.000 0.828 183 E CB -0.564 29.170 29.700 0.055 0.000 0.763 183 E HN 0.399 nan 8.360 nan 0.000 0.478 184 A N 3.485 126.206 122.820 -0.165 0.000 2.548 184 A HA 0.053 4.373 4.320 0.000 0.000 0.247 184 A C -1.070 176.262 177.584 -0.419 0.000 1.067 184 A CA -0.685 51.103 52.037 -0.415 0.000 0.757 184 A CB 0.089 18.677 19.000 -0.686 0.000 0.996 184 A HN -0.030 nan 8.150 nan 0.000 0.504 185 P HA 0.009 nan 4.420 nan 0.000 0.229 185 P C 0.012 177.269 177.300 -0.072 0.000 1.160 185 P CA 0.759 63.780 63.100 -0.133 0.000 0.777 185 P CB -0.159 31.550 31.700 0.016 0.000 0.814 186 F N 0.039 119.971 119.950 -0.030 0.000 2.483 186 F HA 0.736 5.263 4.527 0.000 0.000 0.329 186 F C 0.457 176.331 175.800 0.124 0.000 1.064 186 F CA -1.055 56.944 58.000 -0.000 0.000 0.986 186 F CB 0.470 39.438 39.000 -0.052 0.000 1.218 186 F HN -0.265 nan 8.300 nan 0.000 0.484 187 T N -1.152 113.572 114.554 0.283 0.000 2.858 187 T HA 0.403 4.753 4.350 0.000 0.000 0.285 187 T C 0.571 175.420 174.700 0.249 0.000 1.052 187 T CA -0.670 61.476 62.100 0.078 0.000 1.009 187 T CB 1.482 70.305 68.868 -0.074 0.000 1.241 187 T HN 0.915 nan 8.240 nan 0.000 0.542 188 I N 1.040 121.578 120.570 -0.053 0.000 2.614 188 I HA -0.100 4.070 4.170 0.000 0.000 0.258 188 I C 2.133 178.325 176.117 0.124 0.000 1.189 188 I CA 1.545 62.930 61.300 0.142 0.000 1.462 188 I CB -0.057 37.921 38.000 -0.037 0.000 1.092 188 I HN 0.824 nan 8.210 nan 0.000 0.442 189 S N -1.276 114.456 115.700 0.054 0.000 2.593 189 S HA 0.044 4.514 4.470 0.000 0.000 0.217 189 S C 0.501 175.139 174.600 0.062 0.000 0.966 189 S CA -0.236 57.988 58.200 0.039 0.000 0.914 189 S CB -0.343 62.854 63.200 -0.005 0.000 0.776 189 S HN 0.281 nan 8.310 nan 0.000 0.523 190 D N 2.967 123.436 120.400 0.115 0.000 2.713 190 D HA 0.483 5.123 4.640 0.000 0.000 0.229 190 D C 1.256 177.610 176.300 0.090 0.000 1.136 190 D CA 0.780 54.836 54.000 0.094 0.000 1.010 190 D CB -0.053 40.822 40.800 0.126 0.000 1.084 190 D HN 0.532 nan 8.370 nan 0.000 0.495 191 G N -0.136 108.707 108.800 0.072 0.000 2.641 191 G HA2 -0.323 3.637 3.960 0.000 0.000 0.254 191 G HA3 -0.323 3.637 3.960 0.000 0.000 0.254 191 G C 1.059 176.040 174.900 0.136 0.000 1.315 191 G CA -0.193 44.955 45.100 0.079 0.000 0.907 191 G HN 0.369 nan 8.290 nan 0.000 0.572 192 V N 0.018 120.032 119.914 0.167 0.000 2.759 192 V HA -0.014 4.106 4.120 0.000 0.000 0.256 192 V C 2.159 178.447 176.094 0.324 0.000 1.080 192 V CA 2.855 65.299 62.300 0.240 0.000 1.101 192 V CB -0.814 31.172 31.823 0.270 0.000 0.698 192 V HN 0.709 nan 8.190 nan 0.000 0.477 193 Y N 1.168 121.547 120.300 0.132 0.000 2.163 193 Y HA -0.023 4.527 4.550 0.000 0.000 0.288 193 Y C 2.295 178.229 175.900 0.057 0.000 1.136 193 Y CA 2.108 60.232 58.100 0.040 0.000 1.147 193 Y CB -0.692 37.489 38.460 -0.466 0.000 0.987 193 Y HN 0.243 nan 8.280 nan 0.000 0.509 194 G N -1.054 107.892 108.800 0.243 0.000 2.408 194 G HA2 -0.210 3.750 3.960 0.000 0.000 0.217 194 G HA3 -0.210 3.750 3.960 0.000 0.000 0.217 194 G C 1.770 176.877 174.900 0.345 0.000 1.150 194 G CA 0.954 46.269 45.100 0.358 0.000 0.776 194 G HN 0.441 nan 8.290 nan 0.000 0.542 195 S N 0.668 116.515 115.700 0.243 0.000 2.351 195 S HA -0.195 4.275 4.470 0.000 0.000 0.220 195 S C 2.793 177.500 174.600 0.178 0.000 1.035 195 S CA 2.285 60.611 58.200 0.209 0.000 1.031 195 S CB -0.831 62.473 63.200 0.173 0.000 0.928 195 S HN 0.719 nan 8.310 nan 0.000 0.433 196 T N 0.303 114.951 114.554 0.158 0.000 2.708 196 T HA -0.124 4.226 4.350 0.000 0.000 0.266 196 T C 1.599 176.273 174.700 -0.042 0.000 1.037 196 T CA 1.325 63.490 62.100 0.110 0.000 1.146 196 T CB -0.857 68.155 68.868 0.240 0.000 0.865 196 T HN 0.303 nan 8.240 nan 0.000 0.435 197 F N 1.294 121.074 119.950 -0.283 0.000 2.046 197 F HA 0.025 4.552 4.527 0.000 0.000 0.297 197 F C 1.934 177.519 175.800 -0.358 0.000 1.123 197 F CA 1.444 59.153 58.000 -0.485 0.000 1.199 197 F CB -0.391 38.159 39.000 -0.749 0.000 0.972 197 F HN 0.133 nan 8.300 nan 0.000 0.474 198 F N -0.798 119.279 119.950 0.211 0.000 2.259 198 F HA -0.126 4.401 4.527 0.000 0.000 0.298 198 F C 2.197 177.990 175.800 -0.011 0.000 1.088 198 F CA 0.912 58.956 58.000 0.074 0.000 1.358 198 F CB -0.649 38.368 39.000 0.028 0.000 1.040 198 F HN -0.213 nan 8.300 nan 0.000 0.505 199 V N -0.210 119.772 119.914 0.112 0.000 2.379 199 V HA -0.249 3.871 4.120 0.000 0.000 0.245 199 V C 2.486 178.477 176.094 -0.171 0.000 1.044 199 V CA 1.736 64.014 62.300 -0.037 0.000 1.036 199 V CB -1.123 30.690 31.823 -0.017 0.000 0.664 199 V HN 0.334 nan 8.190 nan 0.000 0.453 200 A N 0.904 123.592 122.820 -0.220 0.000 1.873 200 A HA -0.205 4.115 4.320 0.000 0.000 0.215 200 A C 2.488 180.110 177.584 0.062 0.000 1.186 200 A CA 2.455 54.370 52.037 -0.204 0.000 0.616 200 A CB -1.048 17.766 19.000 -0.310 0.000 0.823 200 A HN 0.607 nan 8.150 nan 0.000 0.442 201 T N -2.885 111.659 114.554 -0.017 0.000 2.951 201 T HA 0.098 4.448 4.350 0.000 0.000 0.268 201 T C 1.812 176.765 174.700 0.422 0.000 1.073 201 T CA 1.423 63.649 62.100 0.210 0.000 1.134 201 T CB -0.569 68.333 68.868 0.056 0.000 0.884 201 T HN 0.382 nan 8.240 nan 0.000 0.479 202 G N 0.367 109.378 108.800 0.352 0.000 2.404 202 G HA2 -0.007 3.953 3.960 0.000 0.000 0.215 202 G HA3 -0.007 3.953 3.960 0.000 0.000 0.215 202 G C 1.166 176.197 174.900 0.218 0.000 1.174 202 G CA 0.239 45.536 45.100 0.328 0.000 0.780 202 G HN 0.457 nan 8.290 nan 0.000 0.537 203 F N 0.440 120.545 119.950 0.259 0.000 2.234 203 F HA 0.023 4.550 4.527 0.000 0.000 0.299 203 F C 2.441 178.625 175.800 0.641 0.000 1.087 203 F CA 1.196 59.415 58.000 0.365 0.000 1.340 203 F CB -0.395 38.648 39.000 0.073 0.000 1.031 203 F HN 0.253 nan 8.300 nan 0.000 0.500 204 H N -0.287 119.195 119.070 0.687 0.000 2.353 204 H HA -0.089 4.467 4.556 0.000 0.000 0.300 204 H C 2.362 177.925 175.328 0.391 0.000 1.090 204 H CA 1.550 57.881 56.048 0.472 0.000 1.327 204 H CB -0.502 29.411 29.762 0.251 0.000 1.383 204 H HN 0.318 nan 8.280 nan 0.000 0.508 205 G N 1.302 110.319 108.800 0.361 0.000 2.422 205 G HA2 -0.231 3.729 3.960 0.000 0.000 0.218 205 G HA3 -0.231 3.729 3.960 0.000 0.000 0.218 205 G C 1.856 176.881 174.900 0.209 0.000 1.146 205 G CA 0.725 45.985 45.100 0.266 0.000 0.769 205 G HN 0.420 nan 8.290 nan 0.000 0.547 206 L N 0.178 121.573 121.223 0.287 0.000 2.017 206 L HA -0.020 4.320 4.340 0.000 0.000 0.208 206 L C 2.575 179.602 176.870 0.262 0.000 1.073 206 L CA 2.119 57.119 54.840 0.266 0.000 0.745 206 L CB -0.776 41.477 42.059 0.323 0.000 0.894 206 L HN 0.287 nan 8.230 nan 0.000 0.432 207 H N -1.507 117.728 119.070 0.274 0.000 2.421 207 H HA -0.086 4.470 4.556 0.000 0.000 0.298 207 H C 2.209 177.637 175.328 0.167 0.000 1.087 207 H CA 1.638 57.866 56.048 0.300 0.000 1.330 207 H CB -0.375 29.552 29.762 0.274 0.000 1.388 207 H HN 0.226 nan 8.280 nan 0.000 0.526 208 V N 0.323 120.257 119.914 0.033 0.000 2.427 208 V HA -0.196 3.924 4.120 0.000 0.000 0.248 208 V C 2.287 178.521 176.094 0.233 0.000 1.051 208 V CA 1.580 63.878 62.300 -0.003 0.000 1.048 208 V CB -0.400 31.290 31.823 -0.220 0.000 0.666 208 V HN 0.387 nan 8.190 nan 0.000 0.456 209 I N -0.415 120.271 120.570 0.193 0.000 2.252 209 I HA -0.235 3.935 4.170 0.000 0.000 0.245 209 I C 2.271 178.504 176.117 0.194 0.000 1.102 209 I CA 1.719 63.127 61.300 0.179 0.000 1.385 209 I CB -0.278 37.806 38.000 0.141 0.000 1.064 209 I HN 0.229 nan 8.210 nan 0.000 0.414 210 I N 0.692 121.394 120.570 0.219 0.000 2.179 210 I HA -0.223 3.947 4.170 0.000 0.000 0.242 210 I C 2.681 178.969 176.117 0.286 0.000 1.088 210 I CA 1.706 63.125 61.300 0.199 0.000 1.357 210 I CB -0.873 37.236 38.000 0.183 0.000 1.051 210 I HN 0.258 nan 8.210 nan 0.000 0.409 211 G N -0.175 108.939 108.800 0.524 0.000 2.418 211 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 211 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 211 G C 1.766 176.875 174.900 0.349 0.000 1.158 211 G CA 0.993 46.506 45.100 0.690 0.000 0.771 211 G HN 0.355 nan 8.290 nan 0.000 0.545 212 S N 0.274 116.129 115.700 0.259 0.000 2.368 212 S HA -0.112 4.358 4.470 0.000 0.000 0.225 212 S C 2.556 177.160 174.600 0.007 0.000 1.030 212 S CA 1.694 59.879 58.200 -0.024 0.000 0.999 212 S CB -0.470 62.752 63.200 0.038 0.000 0.844 212 S HN 0.449 nan 8.310 nan 0.000 0.459 213 T N 2.164 116.776 114.554 0.096 0.000 2.746 213 T HA -0.062 4.288 4.350 0.000 0.000 0.267 213 T C 1.436 176.221 174.700 0.142 0.000 1.039 213 T CA 0.989 63.149 62.100 0.101 0.000 1.142 213 T CB -0.377 68.547 68.868 0.094 0.000 0.866 213 T HN 0.324 nan 8.240 nan 0.000 0.444 214 F N 1.819 121.721 119.950 -0.079 0.000 2.134 214 F HA 0.049 4.576 4.527 0.000 0.000 0.299 214 F C 1.954 177.680 175.800 -0.124 0.000 1.097 214 F CA 0.643 58.550 58.000 -0.154 0.000 1.264 214 F CB -0.974 37.901 39.000 -0.210 0.000 1.001 214 F HN 0.109 nan 8.300 nan 0.000 0.479 215 L N -0.455 120.729 121.223 -0.065 0.000 2.083 215 L HA -0.242 4.098 4.340 0.000 0.000 0.209 215 L C 2.528 179.375 176.870 -0.039 0.000 1.083 215 L CA 1.194 55.904 54.840 -0.217 0.000 0.752 215 L CB -0.637 41.161 42.059 -0.434 0.000 0.899 215 L HN 0.077 nan 8.230 nan 0.000 0.433 216 I N -0.985 119.592 120.570 0.013 0.000 2.226 216 I HA -0.258 3.912 4.170 0.000 0.000 0.245 216 I C 2.450 178.738 176.117 0.285 0.000 1.100 216 I CA 0.936 62.301 61.300 0.109 0.000 1.374 216 I CB -0.236 37.842 38.000 0.130 0.000 1.057 216 I HN 0.006 nan 8.210 nan 0.000 0.413 217 V N 0.272 120.341 119.914 0.258 0.000 2.287 217 V HA -0.342 3.778 4.120 0.000 0.000 0.248 217 V C 2.570 178.819 176.094 0.257 0.000 1.053 217 V CA 1.977 64.444 62.300 0.279 0.000 1.027 217 V CB -0.618 31.338 31.823 0.222 0.000 0.646 217 V HN 0.578 nan 8.190 nan 0.000 0.447 218 C N -0.752 118.690 119.300 0.236 0.000 2.425 218 C HA -0.154 4.306 4.460 0.000 0.000 0.277 218 C C 2.530 177.662 174.990 0.236 0.000 1.280 218 C CA 0.977 60.178 59.018 0.306 0.000 1.744 218 C CB -1.273 26.608 27.740 0.235 0.000 1.989 218 C HN 0.654 nan 8.230 nan 0.000 0.491 219 F N 0.782 120.721 119.950 -0.019 0.000 2.102 219 F HA -0.118 4.409 4.527 0.000 0.000 0.298 219 F C 1.931 177.560 175.800 -0.284 0.000 1.105 219 F CA 1.745 59.629 58.000 -0.193 0.000 1.239 219 F CB -0.436 38.367 39.000 -0.328 0.000 0.991 219 F HN 0.159 nan 8.300 nan 0.000 0.474 220 F N 0.450 120.442 119.950 0.071 0.000 2.259 220 F HA -0.016 4.511 4.527 0.000 0.000 0.298 220 F C 2.441 178.057 175.800 -0.305 0.000 1.088 220 F CA 1.132 59.083 58.000 -0.081 0.000 1.358 220 F CB -0.681 38.343 39.000 0.039 0.000 1.040 220 F HN -0.174 nan 8.300 nan 0.000 0.505 221 R N -0.289 120.085 120.500 -0.212 0.000 2.115 221 R HA -0.178 4.162 4.340 0.000 0.000 0.230 221 R C 2.124 177.962 176.300 -0.770 0.000 1.111 221 R CA 1.269 56.936 56.100 -0.721 0.000 0.976 221 R CB -0.420 29.494 30.300 -0.644 0.000 0.870 221 R HN 0.228 nan 8.270 nan 0.000 0.445 222 Q N 1.343 120.844 119.800 -0.499 0.000 2.046 222 Q HA -0.082 4.258 4.340 0.000 0.000 0.200 222 Q C 1.932 177.595 176.000 -0.562 0.000 0.975 222 Q CA 1.458 57.012 55.803 -0.415 0.000 0.836 222 Q CB -0.328 28.241 28.738 -0.283 0.000 0.896 222 Q HN 0.314 nan 8.270 nan 0.000 0.428 223 L N 0.072 120.942 121.223 -0.589 0.000 2.081 223 L HA -0.193 4.147 4.340 0.000 0.000 0.212 223 L C 1.705 178.351 176.870 -0.374 0.000 1.080 223 L CA 1.587 56.111 54.840 -0.526 0.000 0.754 223 L CB -0.210 41.634 42.059 -0.358 0.000 0.893 223 L HN 0.223 nan 8.230 nan 0.000 0.433 224 K N -0.702 119.545 120.400 -0.255 0.000 2.476 224 K HA 0.047 4.367 4.320 0.000 0.000 0.196 224 K C -0.227 176.555 176.600 0.304 0.000 1.025 224 K CA -0.120 56.187 56.287 0.034 0.000 1.138 224 K CB 0.197 32.658 32.500 -0.065 0.000 0.860 224 K HN 0.036 nan 8.250 nan 0.000 0.515 225 F N -0.687 119.204 119.950 -0.098 0.000 3.057 225 F HA -0.321 4.206 4.527 0.000 0.000 0.287 225 F C 1.004 176.821 175.800 0.029 0.000 0.834 225 F CA 0.549 58.530 58.000 -0.031 0.000 1.147 225 F CB -2.784 36.220 39.000 0.006 0.000 1.245 225 F HN 0.431 nan 8.300 nan 0.000 0.509 226 H N -1.650 117.316 119.070 -0.173 0.000 2.353 226 H HA -0.053 4.503 4.556 0.000 0.000 0.300 226 H C 0.845 176.039 175.328 -0.224 0.000 1.090 226 H CA 0.788 56.661 56.048 -0.292 0.000 1.327 226 H CB 0.072 29.483 29.762 -0.585 0.000 1.383 226 H HN 0.086 nan 8.280 nan 0.000 0.508 227 F N 1.656 121.685 119.950 0.130 0.000 2.412 227 F HA 0.128 4.655 4.527 0.000 0.000 0.348 227 F C 1.152 177.013 175.800 0.101 0.000 1.102 227 F CA -0.778 57.282 58.000 0.099 0.000 1.196 227 F CB 0.726 39.747 39.000 0.035 0.000 1.144 227 F HN -0.065 nan 8.300 nan 0.000 0.541 228 T N -2.231 112.536 114.554 0.355 0.000 2.936 228 T HA 0.316 4.666 4.350 0.000 0.000 0.282 228 T C 1.038 175.916 174.700 0.298 0.000 1.003 228 T CA -0.204 62.045 62.100 0.248 0.000 1.005 228 T CB 1.316 70.299 68.868 0.192 0.000 1.097 228 T HN 0.548 nan 8.240 nan 0.000 0.532 229 S N 0.275 116.091 115.700 0.193 0.000 2.500 229 S HA -0.082 4.388 4.470 0.000 0.000 0.239 229 S C 1.361 176.116 174.600 0.259 0.000 0.989 229 S CA 0.658 58.958 58.200 0.165 0.000 0.951 229 S CB -0.540 62.711 63.200 0.085 0.000 0.759 229 S HN 0.772 nan 8.310 nan 0.000 0.523 230 N N 0.056 118.884 118.700 0.213 0.000 2.257 230 N HA 0.081 4.821 4.740 0.000 0.000 0.200 230 N C -0.675 174.788 175.510 -0.079 0.000 1.163 230 N CA 0.095 53.199 53.050 0.089 0.000 0.891 230 N CB 0.655 39.184 38.487 0.070 0.000 1.067 230 N HN 0.587 nan 8.380 nan 0.000 0.497 231 H N 0.456 119.471 119.070 -0.092 0.000 2.800 231 H HA 0.199 4.755 4.556 0.000 0.000 0.322 231 H C -0.747 174.571 175.328 -0.017 0.000 0.979 231 H CA -0.420 55.556 56.048 -0.120 0.000 1.277 231 H CB 0.252 30.035 29.762 0.034 0.000 1.484 231 H HN 0.191 nan 8.280 nan 0.000 0.512 232 H N 4.363 123.678 119.070 0.408 0.000 3.383 232 H HA -0.051 4.505 4.556 0.000 0.000 0.204 232 H C -0.468 174.900 175.328 0.068 0.000 1.262 232 H CA -0.421 55.733 56.048 0.176 0.000 1.350 232 H CB -1.184 28.403 29.762 -0.292 0.000 2.400 232 H HN 0.566 nan 8.280 nan 0.000 0.547 233 F N 2.637 122.692 119.950 0.175 0.000 2.161 233 F HA -0.047 4.480 4.527 0.000 0.000 0.300 233 F C 2.308 178.102 175.800 -0.011 0.000 1.089 233 F CA 1.986 60.006 58.000 0.033 0.000 1.282 233 F CB 0.028 39.081 39.000 0.089 0.000 1.010 233 F HN 0.452 nan 8.300 nan 0.000 0.485 234 G N -0.088 108.701 108.800 -0.017 0.000 2.469 234 G HA2 -0.373 3.587 3.960 0.000 0.000 0.219 234 G HA3 -0.373 3.587 3.960 0.000 0.000 0.219 234 G C 1.572 176.234 174.900 -0.396 0.000 1.150 234 G CA 0.991 46.064 45.100 -0.044 0.000 0.763 234 G HN 0.477 nan 8.290 nan 0.000 0.561 235 F N 1.416 121.016 119.950 -0.583 0.000 2.146 235 F HA 0.042 4.569 4.527 0.000 0.000 0.298 235 F C 2.647 177.990 175.800 -0.762 0.000 1.096 235 F CA 1.870 59.432 58.000 -0.730 0.000 1.275 235 F CB -0.128 38.317 39.000 -0.925 0.000 1.008 235 F HN 0.236 nan 8.300 nan 0.000 0.480 236 E N 0.240 119.962 120.200 -0.797 0.000 2.051 236 E HA -0.229 4.121 4.350 0.000 0.000 0.192 236 E C 2.393 178.065 176.600 -1.547 0.000 0.991 236 E CA 1.097 56.828 56.400 -1.114 0.000 0.799 236 E CB -0.468 28.683 29.700 -0.915 0.000 0.748 236 E HN 0.500 nan 8.360 nan 0.000 0.449 237 A N 1.508 123.415 122.820 -1.522 0.000 1.902 237 A HA -0.147 4.173 4.320 0.000 0.000 0.217 237 A C 2.399 179.616 177.584 -0.612 0.000 1.181 237 A CA 1.817 53.258 52.037 -0.993 0.000 0.623 237 A CB -0.653 17.942 19.000 -0.674 0.000 0.818 237 A HN 0.304 nan 8.150 nan 0.000 0.443 238 A N -0.264 121.864 122.820 -1.155 0.000 1.933 238 A HA 0.158 4.478 4.320 0.000 0.000 0.218 238 A C 2.478 179.683 177.584 -0.632 0.000 1.175 238 A CA 2.098 53.340 52.037 -1.325 0.000 0.628 238 A CB -0.924 16.974 19.000 -1.837 0.000 0.814 238 A HN 1.050 nan 8.150 nan 0.000 0.444 239 A N -1.330 120.997 122.820 -0.821 0.000 1.930 239 A HA -0.081 4.239 4.320 0.000 0.000 0.217 239 A C 1.955 179.473 177.584 -0.110 0.000 1.175 239 A CA 1.361 53.047 52.037 -0.585 0.000 0.627 239 A CB -0.720 17.800 19.000 -0.801 0.000 0.815 239 A HN 0.715 nan 8.150 nan 0.000 0.443 240 W N -1.361 119.881 121.300 -0.097 0.000 2.381 240 W HA -0.099 4.561 4.660 0.000 0.000 0.301 240 W C 2.155 178.807 176.519 0.221 0.000 1.205 240 W CA 0.730 58.149 57.345 0.122 0.000 1.285 240 W CB -1.550 27.980 29.460 0.118 0.000 1.133 240 W HN 0.551 nan 8.180 nan 0.000 0.521 241 Y N -0.936 119.572 120.300 0.347 0.000 2.181 241 Y HA -0.255 4.295 4.550 0.000 0.000 0.288 241 Y C 2.583 178.727 175.900 0.406 0.000 1.146 241 Y CA 2.017 60.373 58.100 0.428 0.000 1.164 241 Y CB -0.884 37.833 38.460 0.428 0.000 0.982 241 Y HN -0.035 nan 8.280 nan 0.000 0.515 242 W N 0.088 121.428 121.300 0.067 0.000 2.358 242 W HA -0.254 4.406 4.660 0.000 0.000 0.303 242 W C 1.975 178.419 176.519 -0.125 0.000 1.208 242 W CA 1.980 59.255 57.345 -0.117 0.000 1.274 242 W CB -0.312 28.977 29.460 -0.286 0.000 1.138 242 W HN 0.251 nan 8.180 nan 0.000 0.515 243 H N -0.761 118.377 119.070 0.114 0.000 2.389 243 H HA -0.167 4.389 4.556 0.000 0.000 0.299 243 H C 1.945 177.253 175.328 -0.034 0.000 1.081 243 H CA 1.614 57.674 56.048 0.020 0.000 1.345 243 H CB -1.187 28.650 29.762 0.125 0.000 1.393 243 H HN 0.299 nan 8.280 nan 0.000 0.520 244 F N 1.227 121.176 119.950 -0.002 0.000 2.102 244 F HA -0.199 4.328 4.527 0.000 0.000 0.298 244 F C 2.262 177.936 175.800 -0.209 0.000 1.105 244 F CA 0.980 58.919 58.000 -0.100 0.000 1.239 244 F CB -0.531 38.393 39.000 -0.126 0.000 0.991 244 F HN -0.157 nan 8.300 nan 0.000 0.474 245 V N 0.893 120.348 119.914 -0.764 0.000 2.392 245 V HA -0.318 3.802 4.120 0.000 0.000 0.249 245 V C 2.155 177.947 176.094 -0.504 0.000 1.059 245 V CA 2.329 64.129 62.300 -0.833 0.000 1.051 245 V CB -0.778 30.571 31.823 -0.790 0.000 0.658 245 V HN 0.465 nan 8.190 nan 0.000 0.455 246 D N -0.057 120.050 120.400 -0.487 0.000 2.097 246 D HA -0.128 4.512 4.640 0.000 0.000 0.197 246 D C 2.069 178.312 176.300 -0.096 0.000 0.984 246 D CA 1.489 55.318 54.000 -0.285 0.000 0.826 246 D CB -0.125 40.541 40.800 -0.223 0.000 0.973 246 D HN 0.252 nan 8.370 nan 0.000 0.460 247 V N 0.151 120.008 119.914 -0.096 0.000 2.407 247 V HA -0.187 3.933 4.120 0.000 0.000 0.248 247 V C 2.741 178.849 176.094 0.022 0.000 1.055 247 V CA 1.142 63.451 62.300 0.015 0.000 1.049 247 V CB -0.338 31.521 31.823 0.059 0.000 0.662 247 V HN 0.106 nan 8.190 nan 0.000 0.455 248 V N -0.487 119.283 119.914 -0.239 0.000 2.343 248 V HA -0.290 3.830 4.120 0.000 0.000 0.247 248 V C 2.110 178.102 176.094 -0.169 0.000 1.051 248 V CA 2.330 64.446 62.300 -0.306 0.000 1.036 248 V CB -0.708 30.658 31.823 -0.761 0.000 0.654 248 V HN 0.806 nan 8.190 nan 0.000 0.451 249 W N 0.478 121.537 121.300 -0.401 0.000 2.335 249 W HA -0.186 4.474 4.660 0.000 0.000 0.311 249 W C 2.105 178.566 176.519 -0.096 0.000 1.213 249 W CA 1.619 58.691 57.345 -0.454 0.000 1.274 249 W CB -0.294 28.907 29.460 -0.432 0.000 1.148 249 W HN 0.234 nan 8.180 nan 0.000 0.498 250 L N -0.244 120.907 121.223 -0.120 0.000 2.079 250 L HA -0.276 4.064 4.340 0.000 0.000 0.210 250 L C 2.541 179.327 176.870 -0.140 0.000 1.081 250 L CA 1.644 56.402 54.840 -0.136 0.000 0.752 250 L CB -1.129 40.900 42.059 -0.049 0.000 0.896 250 L HN -0.108 nan 8.230 nan 0.000 0.433 251 F N -0.349 119.511 119.950 -0.149 0.000 2.206 251 F HA -0.161 4.366 4.527 0.000 0.000 0.298 251 F C 2.295 178.133 175.800 0.063 0.000 1.090 251 F CA 1.112 59.059 58.000 -0.089 0.000 1.323 251 F CB -0.312 38.515 39.000 -0.288 0.000 1.028 251 F HN -0.083 nan 8.300 nan 0.000 0.492 252 L N -1.571 119.729 121.223 0.129 0.000 2.046 252 L HA -0.261 4.079 4.340 0.000 0.000 0.208 252 L C 2.366 179.107 176.870 -0.216 0.000 1.077 252 L CA 1.375 56.148 54.840 -0.112 0.000 0.747 252 L CB -0.810 41.041 42.059 -0.347 0.000 0.896 252 L HN 0.146 nan 8.230 nan 0.000 0.432 253 Y N 0.344 120.263 120.300 -0.634 0.000 2.097 253 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 253 Y C 2.413 178.321 175.900 0.014 0.000 1.152 253 Y CA 1.856 59.661 58.100 -0.492 0.000 1.136 253 Y CB -0.420 37.609 38.460 -0.719 0.000 0.975 253 Y HN -0.164 nan 8.280 nan 0.000 0.498 254 V N -0.798 119.119 119.914 0.006 0.000 2.358 254 V HA -0.278 3.842 4.120 0.000 0.000 0.246 254 V C 2.330 178.484 176.094 0.101 0.000 1.047 254 V CA 2.063 64.423 62.300 0.099 0.000 1.035 254 V CB -0.786 31.053 31.823 0.025 0.000 0.658 254 V HN 0.399 nan 8.190 nan 0.000 0.452 255 S N -0.176 115.581 115.700 0.096 0.000 2.325 255 S HA 0.047 4.517 4.470 0.000 0.000 0.214 255 S C 1.868 176.458 174.600 -0.018 0.000 1.031 255 S CA 1.380 59.661 58.200 0.134 0.000 0.972 255 S CB -0.178 63.124 63.200 0.169 0.000 0.908 255 S HN 0.442 nan 8.310 nan 0.000 0.453 256 I N -0.219 120.111 120.570 -0.400 0.000 2.235 256 I HA -0.096 4.074 4.170 0.000 0.000 0.241 256 I C 2.056 178.090 176.117 -0.138 0.000 1.085 256 I CA 1.239 62.189 61.300 -0.584 0.000 1.378 256 I CB -0.332 37.129 38.000 -0.900 0.000 1.076 256 I HN 0.245 nan 8.210 nan 0.000 0.415 257 Y N -0.856 119.376 120.300 -0.113 0.000 2.220 257 Y HA -0.228 4.322 4.550 0.000 0.000 0.291 257 Y C 2.239 178.160 175.900 0.036 0.000 1.129 257 Y CA 1.392 59.486 58.100 -0.010 0.000 1.161 257 Y CB -0.273 38.112 38.460 -0.125 0.000 0.997 257 Y HN 0.279 nan 8.280 nan 0.000 0.522 258 W N -0.915 120.317 121.300 -0.114 0.000 2.768 258 W HA -0.064 4.596 4.660 0.000 0.000 0.302 258 W C 2.125 178.694 176.519 0.083 0.000 1.080 258 W CA 0.082 57.371 57.345 -0.094 0.000 1.611 258 W CB -1.481 27.816 29.460 -0.271 0.000 1.179 258 W HN 0.207 nan 8.180 nan 0.000 0.512 259 W N 1.654 122.966 121.300 0.020 0.000 2.342 259 W HA -0.037 4.623 4.660 0.000 0.000 0.297 259 W C 2.135 178.751 176.519 0.162 0.000 1.213 259 W CA 2.927 60.250 57.345 -0.037 0.000 1.251 259 W CB -0.691 28.731 29.460 -0.063 0.000 1.136 259 W HN 0.020 nan 8.180 nan 0.000 0.526 260 G N 0.039 109.079 108.800 0.401 0.000 2.920 260 G HA2 0.051 4.011 3.960 0.000 0.000 0.208 260 G HA3 0.051 4.011 3.960 0.000 0.000 0.208 260 G C 0.522 175.659 174.900 0.395 0.000 1.159 260 G CA 0.433 45.807 45.100 0.456 0.000 0.784 260 G HN 0.253 nan 8.290 nan 0.000 0.535 261 S N 0.000 115.819 115.700 0.198 0.000 2.498 261 S HA 0.000 4.470 4.470 0.000 0.000 0.327 261 S CA 0.000 58.275 58.200 0.125 0.000 1.107 261 S CB 0.000 63.292 63.200 0.154 0.000 0.593 261 S HN 0.000 nan 8.310 nan 0.000 0.517