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 3l7f_1_A DATA FIRST_RESID 1 DATA SEQUENCE EIVLTQSPAT LSLSPGERAT LScRASKSIS KYLAWYQQKP GQAPRLLIYS DATA SEQUENCE GSTLQSGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcQQ HNEYPYTFGQ DATA SEQUENCE GTKLEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.572 176.600 -0.047 0.000 1.382 1 E CA 0.000 56.359 56.400 -0.068 0.000 0.976 1 E CB 0.000 29.648 29.700 -0.087 0.000 0.812 2 I N 2.211 122.747 120.570 -0.056 0.000 2.436 2 I HA 0.152 4.321 4.170 -0.001 0.000 0.289 2 I C -0.317 175.784 176.117 -0.027 0.000 1.083 2 I CA -0.446 60.834 61.300 -0.033 0.000 1.372 2 I CB 0.822 38.799 38.000 -0.037 0.000 1.408 2 I HN 0.317 nan 8.210 nan 0.000 0.516 3 V N 7.924 127.834 119.914 -0.006 0.000 2.481 3 V HA 0.401 4.520 4.120 -0.001 0.000 0.286 3 V C 0.132 176.237 176.094 0.018 0.000 1.042 3 V CA -0.625 61.680 62.300 0.008 0.000 0.928 3 V CB 1.507 33.340 31.823 0.016 0.000 0.986 3 V HN 0.447 nan 8.190 nan 0.000 0.462 4 L N 3.738 124.977 121.223 0.026 0.000 2.341 4 L HA 0.569 4.909 4.340 -0.001 0.000 0.278 4 L C -0.088 176.818 176.870 0.060 0.000 1.005 4 L CA -0.255 54.603 54.840 0.030 0.000 0.818 4 L CB 2.100 44.158 42.059 -0.002 0.000 1.259 4 L HN 0.567 nan 8.230 nan 0.000 0.418 5 T N 2.440 117.036 114.554 0.070 0.000 2.772 5 T HA 0.350 4.700 4.350 -0.001 0.000 0.288 5 T C -0.327 174.438 174.700 0.107 0.000 0.994 5 T CA -0.516 61.635 62.100 0.084 0.000 0.951 5 T CB 1.262 70.175 68.868 0.075 0.000 0.933 5 T HN 0.474 nan 8.240 nan 0.000 0.447 6 Q N 1.595 121.467 119.800 0.121 0.000 2.222 6 Q HA 0.674 5.013 4.340 -0.001 0.000 0.252 6 Q C -0.472 175.608 176.000 0.132 0.000 0.926 6 Q CA -0.585 55.311 55.803 0.154 0.000 0.899 6 Q CB 1.700 30.544 28.738 0.177 0.000 1.250 6 Q HN 0.544 nan 8.270 nan 0.000 0.441 7 S N 1.679 117.465 115.700 0.144 0.000 2.546 7 S HA 0.589 5.058 4.470 -0.001 0.000 0.272 7 S C -2.664 171.998 174.600 0.104 0.000 1.140 7 S CA -1.378 56.887 58.200 0.108 0.000 0.920 7 S CB 1.336 64.594 63.200 0.097 0.000 1.083 7 S HN 0.310 nan 8.310 nan 0.000 0.476 8 P HA 0.405 nan 4.420 nan 0.000 0.278 8 P C 0.404 177.749 177.300 0.074 0.000 1.258 8 P CA -0.456 62.686 63.100 0.069 0.000 0.811 8 P CB 0.552 32.286 31.700 0.055 0.000 1.063 9 A N 0.499 123.359 122.820 0.067 0.000 1.903 9 A HA -0.090 4.229 4.320 -0.001 0.000 0.219 9 A C 1.143 178.766 177.584 0.065 0.000 1.191 9 A CA 2.393 54.468 52.037 0.064 0.000 0.638 9 A CB -1.229 17.805 19.000 0.057 0.000 0.823 9 A HN 0.628 nan 8.150 nan 0.000 0.451 10 T N -2.391 112.204 114.554 0.067 0.000 2.923 10 T HA 0.544 4.894 4.350 -0.001 0.000 0.311 10 T C -1.719 173.028 174.700 0.079 0.000 1.183 10 T CA -0.422 61.725 62.100 0.078 0.000 1.020 10 T CB 1.218 70.132 68.868 0.077 0.000 1.165 10 T HN 0.666 nan 8.240 nan 0.000 0.482 11 L N 2.618 123.898 121.223 0.095 0.000 2.466 11 L HA 0.852 5.191 4.340 -0.001 0.000 0.258 11 L C -1.228 175.709 176.870 0.111 0.000 0.973 11 L CA -0.159 54.732 54.840 0.084 0.000 0.826 11 L CB 2.357 44.454 42.059 0.063 0.000 1.372 11 L HN 0.663 nan 8.230 nan 0.000 0.409 12 S N 4.342 120.102 115.700 0.099 0.000 2.733 12 S HA 0.887 5.357 4.470 -0.001 0.000 0.294 12 S C -1.433 173.221 174.600 0.091 0.000 1.149 12 S CA -0.412 57.862 58.200 0.124 0.000 1.034 12 S CB 0.389 63.676 63.200 0.145 0.000 1.015 12 S HN 0.585 nan 8.310 nan 0.000 0.486 13 L N 2.460 123.731 121.223 0.080 0.000 2.376 13 L HA 0.607 4.947 4.340 -0.001 0.000 0.258 13 L C -0.049 176.834 176.870 0.022 0.000 1.013 13 L CA -0.951 53.913 54.840 0.040 0.000 0.822 13 L CB 2.427 44.494 42.059 0.012 0.000 1.388 13 L HN 0.454 nan 8.230 nan 0.000 0.413 14 S N 0.835 116.535 115.700 -0.001 0.000 2.610 14 S HA 0.398 4.867 4.470 -0.001 0.000 0.273 14 S C -2.441 172.140 174.600 -0.032 0.000 1.274 14 S CA -1.020 57.166 58.200 -0.024 0.000 1.023 14 S CB 1.092 64.277 63.200 -0.025 0.000 0.962 14 S HN 0.306 nan 8.310 nan 0.000 0.523 15 P HA 0.111 nan 4.420 nan 0.000 0.263 15 P C 0.943 178.219 177.300 -0.041 0.000 1.175 15 P CA 1.168 64.243 63.100 -0.040 0.000 0.761 15 P CB 0.124 31.798 31.700 -0.044 0.000 0.794 16 G N 1.347 110.118 108.800 -0.047 0.000 2.225 16 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.254 16 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.254 16 G C 0.208 175.074 174.900 -0.056 0.000 0.988 16 G CA -0.059 45.011 45.100 -0.051 0.000 0.625 16 G HN 0.546 nan 8.290 nan 0.000 0.527 17 E N -0.186 119.981 120.200 -0.055 0.000 2.351 17 E HA 0.560 4.910 4.350 -0.001 0.000 0.255 17 E C 0.557 177.108 176.600 -0.083 0.000 1.188 17 E CA -0.743 55.623 56.400 -0.058 0.000 0.940 17 E CB 0.670 30.345 29.700 -0.042 0.000 1.094 17 E HN 0.318 nan 8.360 nan 0.000 0.474 18 R N 0.407 120.856 120.500 -0.085 0.000 2.338 18 R HA 0.503 4.842 4.340 -0.001 0.000 0.317 18 R C -1.341 174.889 176.300 -0.116 0.000 0.968 18 R CA -0.415 55.615 56.100 -0.116 0.000 0.849 18 R CB 1.087 31.322 30.300 -0.108 0.000 1.128 18 R HN 0.499 nan 8.270 nan 0.000 0.448 19 A N 3.192 125.918 122.820 -0.156 0.000 2.301 19 A HA 0.408 4.728 4.320 -0.001 0.000 0.298 19 A C -0.654 176.821 177.584 -0.181 0.000 1.185 19 A CA -0.305 51.638 52.037 -0.156 0.000 0.830 19 A CB 1.180 20.068 19.000 -0.187 0.000 1.112 19 A HN 0.724 nan 8.150 nan 0.000 0.508 20 T N 3.901 118.375 114.554 -0.133 0.000 2.833 20 T HA 0.532 4.882 4.350 -0.001 0.000 0.297 20 T C -0.553 174.088 174.700 -0.099 0.000 1.015 20 T CA -0.113 61.913 62.100 -0.123 0.000 0.963 20 T CB 0.179 69.002 68.868 -0.075 0.000 0.955 20 T HN 0.464 nan 8.240 nan 0.000 0.449 21 L N 2.339 123.475 121.223 -0.145 0.000 2.341 21 L HA 0.627 4.966 4.340 -0.001 0.000 0.278 21 L C 0.198 177.111 176.870 0.073 0.000 1.005 21 L CA -0.857 53.946 54.840 -0.062 0.000 0.818 21 L CB 1.963 43.927 42.059 -0.157 0.000 1.259 21 L HN 0.503 nan 8.230 nan 0.000 0.418 22 S N 1.260 117.076 115.700 0.193 0.000 2.549 22 S HA 0.539 5.008 4.470 -0.001 0.000 0.297 22 S C -0.863 173.970 174.600 0.388 0.000 1.115 22 S CA -0.484 57.882 58.200 0.277 0.000 1.059 22 S CB 1.790 65.090 63.200 0.166 0.000 1.046 22 S HN 0.720 nan 8.310 nan 0.000 0.506 23 c N 4.708 123.555 118.600 0.411 0.000 2.505 23 c HA 0.645 5.214 4.570 -0.001 0.000 0.342 23 c C -0.540 173.703 174.090 0.255 0.000 1.121 23 c CA -0.687 55.797 56.329 0.259 0.000 1.306 23 c CB 0.180 42.714 42.510 0.041 0.000 1.897 23 c HN 1.013 nan 8.230 nan 0.000 0.446 24 R N 4.527 125.132 120.500 0.175 0.000 2.393 24 R HA 0.762 5.101 4.340 -0.001 0.000 0.310 24 R C -0.368 176.006 176.300 0.123 0.000 0.968 24 R CA -0.094 56.102 56.100 0.161 0.000 0.867 24 R CB 1.590 31.957 30.300 0.112 0.000 1.124 24 R HN 0.907 nan 8.270 nan 0.000 0.450 25 A N 2.028 124.933 122.820 0.142 0.000 2.312 25 A HA 0.266 4.585 4.320 -0.001 0.000 0.328 25 A C 0.923 178.549 177.584 0.070 0.000 1.158 25 A CA -0.371 51.721 52.037 0.092 0.000 0.821 25 A CB 1.350 20.415 19.000 0.108 0.000 1.170 25 A HN 0.947 nan 8.150 nan 0.000 0.490 26 S N 0.868 116.595 115.700 0.045 0.000 2.453 26 S HA 0.001 4.471 4.470 -0.001 0.000 0.231 26 S C 0.639 175.258 174.600 0.032 0.000 1.005 26 S CA 1.126 59.347 58.200 0.034 0.000 0.949 26 S CB -0.507 62.706 63.200 0.022 0.000 0.774 26 S HN 0.884 nan 8.310 nan 0.000 0.510 27 K N -0.169 120.254 120.400 0.037 0.000 2.499 27 K HA 0.544 4.863 4.320 -0.001 0.000 0.277 27 K C -0.945 175.689 176.600 0.056 0.000 1.025 27 K CA -0.780 55.529 56.287 0.038 0.000 0.900 27 K CB 1.075 33.591 32.500 0.025 0.000 1.494 27 K HN -0.102 nan 8.250 nan 0.000 0.442 28 S N 0.770 116.503 115.700 0.055 0.000 2.516 28 S HA 0.145 4.614 4.470 -0.001 0.000 0.282 28 S C 0.678 175.337 174.600 0.097 0.000 1.286 28 S CA -0.730 57.516 58.200 0.077 0.000 1.066 28 S CB -0.516 62.719 63.200 0.058 0.000 0.884 28 S HN 0.563 nan 8.310 nan 0.000 0.491 29 I N 3.053 123.712 120.570 0.149 0.000 3.877 29 I HA 0.389 4.558 4.170 -0.001 0.000 0.332 29 I C 0.770 177.029 176.117 0.236 0.000 1.525 29 I CA -0.507 60.886 61.300 0.155 0.000 1.146 29 I CB -0.358 37.696 38.000 0.090 0.000 1.137 29 I HN 0.694 nan 8.210 nan 0.000 0.424 30 S N 3.356 119.178 115.700 0.204 0.000 4.050 30 S HA -0.367 4.102 4.470 -0.001 0.000 0.602 30 S C 1.289 175.972 174.600 0.139 0.000 2.030 30 S CA 2.581 60.879 58.200 0.163 0.000 4.208 30 S CB -0.839 62.514 63.200 0.255 0.000 0.290 30 S HN 0.886 nan 8.310 nan 0.000 0.615 31 K N 0.340 120.644 120.400 -0.160 0.000 2.372 31 K HA 0.231 4.550 4.320 -0.001 0.000 0.200 31 K C -0.044 176.355 176.600 -0.335 0.000 1.022 31 K CA 0.184 56.366 56.287 -0.174 0.000 1.125 31 K CB -0.063 32.242 32.500 -0.324 0.000 0.855 31 K HN 0.571 nan 8.250 nan 0.000 0.524 32 Y N 1.912 122.143 120.300 -0.114 0.000 2.767 32 Y HA 0.273 4.823 4.550 -0.001 0.000 0.354 32 Y C -0.454 174.937 175.900 -0.847 0.000 1.292 32 Y CA -0.962 56.784 58.100 -0.591 0.000 1.749 32 Y CB 0.198 38.311 38.460 -0.579 0.000 1.841 32 Y HN 0.089 nan 8.280 nan 0.000 0.454 33 L N 1.423 122.348 121.223 -0.497 0.000 2.362 33 L HA 0.927 5.267 4.340 -0.001 0.000 0.271 33 L C -0.614 176.168 176.870 -0.147 0.000 1.002 33 L CA -0.662 53.857 54.840 -0.534 0.000 0.818 33 L CB 1.509 42.845 42.059 -1.205 0.000 1.298 33 L HN 0.276 nan 8.230 nan 0.000 0.420 34 A N 3.239 125.978 122.820 -0.135 0.000 2.356 34 A HA 0.791 5.110 4.320 -0.001 0.000 0.323 34 A C -2.016 175.351 177.584 -0.362 0.000 1.119 34 A CA -0.443 51.516 52.037 -0.131 0.000 0.790 34 A CB 0.772 19.702 19.000 -0.117 0.000 1.273 34 A HN 0.722 nan 8.150 nan 0.000 0.452 35 W N 0.361 121.554 121.300 -0.178 0.000 2.656 35 W HA 0.630 5.289 4.660 -0.001 0.000 0.327 35 W C -1.245 175.153 176.519 -0.202 0.000 1.041 35 W CA 0.013 57.329 57.345 -0.050 0.000 1.229 35 W CB 1.470 30.954 29.460 0.040 0.000 1.397 35 W HN 0.605 nan 8.180 nan 0.000 0.479 36 Y N 1.391 121.961 120.300 0.450 0.000 2.409 36 Y HA 0.359 4.909 4.550 -0.001 0.000 0.339 36 Y C 0.214 176.286 175.900 0.287 0.000 1.033 36 Y CA -1.256 57.034 58.100 0.316 0.000 1.094 36 Y CB 1.753 40.382 38.460 0.282 0.000 1.210 36 Y HN 0.285 nan 8.280 nan 0.000 0.456 37 Q N 2.986 122.930 119.800 0.239 0.000 2.271 37 Q HA 0.322 4.662 4.340 -0.001 0.000 0.258 37 Q C -1.331 174.618 176.000 -0.085 0.000 0.936 37 Q CA -0.738 54.991 55.803 -0.123 0.000 0.909 37 Q CB 1.446 30.117 28.738 -0.111 0.000 1.253 37 Q HN 0.783 nan 8.270 nan 0.000 0.440 38 Q N 3.543 123.213 119.800 -0.218 0.000 2.292 38 Q HA 0.338 4.678 4.340 -0.001 0.000 0.270 38 Q C -1.519 174.356 176.000 -0.208 0.000 1.024 38 Q CA -0.536 55.202 55.803 -0.109 0.000 0.768 38 Q CB 1.556 30.324 28.738 0.050 0.000 1.250 38 Q HN 0.516 nan 8.270 nan 0.000 0.447 39 K N 3.206 123.518 120.400 -0.147 0.000 2.098 39 K HA 0.422 4.741 4.320 -0.001 0.000 0.257 39 K C -2.387 174.180 176.600 -0.055 0.000 0.999 39 K CA -1.848 54.356 56.287 -0.137 0.000 0.924 39 K CB 0.639 33.108 32.500 -0.052 0.000 1.028 39 K HN 0.441 nan 8.250 nan 0.000 0.466 40 P HA -0.173 nan 4.420 nan 0.000 0.255 40 P C 0.142 177.462 177.300 0.034 0.000 1.132 40 P CA 1.130 64.267 63.100 0.063 0.000 0.766 40 P CB -0.251 31.533 31.700 0.141 0.000 0.715 41 G N 2.166 110.978 108.800 0.021 0.000 2.450 41 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.302 41 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.302 41 G C -0.004 174.894 174.900 -0.004 0.000 0.957 41 G CA 0.433 45.536 45.100 0.005 0.000 1.005 41 G HN 0.701 nan 8.290 nan 0.000 0.514 42 Q N -1.152 118.640 119.800 -0.012 0.000 2.456 42 Q HA 0.709 5.048 4.340 -0.001 0.000 0.283 42 Q C 0.202 176.184 176.000 -0.030 0.000 1.084 42 Q CA -0.473 55.320 55.803 -0.016 0.000 0.801 42 Q CB 1.692 30.426 28.738 -0.008 0.000 1.434 42 Q HN 0.853 nan 8.270 nan 0.000 0.419 43 A N 2.832 125.634 122.820 -0.030 0.000 2.462 43 A HA 0.421 4.741 4.320 -0.001 0.000 0.243 43 A C -2.299 175.269 177.584 -0.027 0.000 1.076 43 A CA -0.833 51.179 52.037 -0.042 0.000 0.773 43 A CB -0.372 18.609 19.000 -0.031 0.000 1.010 43 A HN 0.463 nan 8.150 nan 0.000 0.493 44 P HA 0.218 nan 4.420 nan 0.000 0.268 44 P C -0.400 176.968 177.300 0.114 0.000 1.205 44 P CA -0.019 63.094 63.100 0.022 0.000 0.771 44 P CB 0.432 32.076 31.700 -0.094 0.000 0.858 45 R N 3.466 124.058 120.500 0.153 0.000 2.295 45 R HA 0.384 4.724 4.340 -0.001 0.000 0.324 45 R C -0.632 175.792 176.300 0.206 0.000 0.968 45 R CA -0.967 55.215 56.100 0.137 0.000 0.837 45 R CB 0.238 30.557 30.300 0.033 0.000 1.133 45 R HN 0.362 nan 8.270 nan 0.000 0.450 46 L N 5.561 126.905 121.223 0.202 0.000 2.499 46 L HA 0.090 4.429 4.340 -0.001 0.000 0.273 46 L C -0.217 176.621 176.870 -0.053 0.000 1.195 46 L CA 0.634 55.469 54.840 -0.008 0.000 0.882 46 L CB 0.647 42.704 42.059 -0.003 0.000 1.133 46 L HN 0.882 nan 8.230 nan 0.000 0.483 47 L N 4.986 126.154 121.223 -0.092 0.000 2.453 47 L HA 0.373 4.713 4.340 -0.001 0.000 0.190 47 L C 0.188 177.038 176.870 -0.034 0.000 1.093 47 L CA 0.082 54.860 54.840 -0.105 0.000 0.834 47 L CB 0.097 42.087 42.059 -0.115 0.000 1.090 47 L HN 0.486 nan 8.230 nan 0.000 0.489 48 I N -1.004 119.588 120.570 0.037 0.000 2.730 48 I HA 0.296 4.465 4.170 -0.001 0.000 0.298 48 I C -1.276 174.892 176.117 0.085 0.000 1.089 48 I CA -0.793 60.530 61.300 0.040 0.000 1.041 48 I CB 2.422 40.515 38.000 0.156 0.000 1.235 48 I HN -0.017 nan 8.210 nan 0.000 0.423 49 Y N 1.237 121.553 120.300 0.026 0.000 2.634 49 Y HA 0.610 5.160 4.550 -0.001 0.000 0.340 49 Y C 0.554 176.532 175.900 0.130 0.000 1.058 49 Y CA -1.592 56.525 58.100 0.028 0.000 1.081 49 Y CB 1.287 39.672 38.460 -0.126 0.000 1.295 49 Y HN 0.486 nan 8.280 nan 0.000 0.487 50 S N 0.762 116.767 115.700 0.509 0.000 3.533 50 S HA -0.140 4.329 4.470 -0.001 0.000 0.347 50 S C 1.315 175.963 174.600 0.081 0.000 1.101 50 S CA 1.692 60.065 58.200 0.289 0.000 1.009 50 S CB -1.742 61.615 63.200 0.261 0.000 0.916 50 S HN 2.249 nan 8.310 nan 0.000 0.496 51 G N -0.201 108.672 108.800 0.121 0.000 2.458 51 G HA2 -0.402 3.558 3.960 -0.001 0.000 0.237 51 G HA3 -0.402 3.558 3.960 -0.001 0.000 0.237 51 G C 0.769 175.798 174.900 0.216 0.000 1.113 51 G CA 1.231 46.457 45.100 0.210 0.000 0.655 51 G HN 1.971 nan 8.290 nan 0.000 0.513 52 S N -1.313 114.432 115.700 0.074 0.000 2.820 52 S HA 0.403 4.873 4.470 -0.001 0.000 0.265 52 S C 0.311 174.864 174.600 -0.079 0.000 1.043 52 S CA 1.112 59.326 58.200 0.023 0.000 1.245 52 S CB 0.638 63.852 63.200 0.024 0.000 1.187 52 S HN 0.715 nan 8.310 nan 0.000 0.673 53 T N 3.354 117.780 114.554 -0.213 0.000 2.743 53 T HA 0.413 4.763 4.350 -0.001 0.000 0.293 53 T C -0.282 174.162 174.700 -0.428 0.000 0.945 53 T CA -0.377 61.498 62.100 -0.375 0.000 1.030 53 T CB 1.031 69.525 68.868 -0.623 0.000 0.912 53 T HN 0.359 nan 8.240 nan 0.000 0.483 54 L N 3.923 125.013 121.223 -0.222 0.000 2.433 54 L HA 0.166 4.506 4.340 -0.001 0.000 0.275 54 L C 0.796 177.603 176.870 -0.106 0.000 1.128 54 L CA -0.478 54.288 54.840 -0.123 0.000 0.875 54 L CB 0.791 42.825 42.059 -0.043 0.000 1.171 54 L HN 0.686 nan 8.230 nan 0.000 0.463 55 Q N 3.738 123.515 119.800 -0.038 0.000 2.349 55 Q HA -0.025 4.314 4.340 -0.001 0.000 0.287 55 Q C 0.059 176.095 176.000 0.059 0.000 1.044 55 Q CA 0.428 56.295 55.803 0.108 0.000 0.918 55 Q CB 0.940 29.752 28.738 0.122 0.000 1.242 55 Q HN 0.616 nan 8.270 nan 0.000 0.405 56 S N 2.901 118.650 115.700 0.082 0.000 2.563 56 S HA 0.317 4.786 4.470 -0.001 0.000 0.294 56 S C 0.883 175.501 174.600 0.030 0.000 1.279 56 S CA 1.014 59.243 58.200 0.049 0.000 1.069 56 S CB -0.634 62.596 63.200 0.050 0.000 0.828 56 S HN 1.437 nan 8.310 nan 0.000 0.497 57 G N 3.737 112.552 108.800 0.025 0.000 2.148 57 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.254 57 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.254 57 G C 0.005 174.913 174.900 0.013 0.000 0.981 57 G CA 0.184 45.296 45.100 0.020 0.000 0.670 57 G HN 0.649 nan 8.290 nan 0.000 0.528 58 I N 2.037 122.612 120.570 0.007 0.000 2.336 58 I HA 0.338 4.507 4.170 -0.001 0.000 0.292 58 I C -1.550 174.607 176.117 0.068 0.000 0.991 58 I CA -3.271 58.021 61.300 -0.012 0.000 1.227 58 I CB 0.819 38.768 38.000 -0.084 0.000 1.366 58 I HN -0.096 nan 8.210 nan 0.000 0.466 59 P HA 0.029 nan 4.420 nan 0.000 0.266 59 P C 0.484 177.904 177.300 0.200 0.000 1.193 59 P CA -0.167 63.038 63.100 0.175 0.000 0.770 59 P CB 0.783 32.612 31.700 0.215 0.000 0.836 60 A N 3.628 126.510 122.820 0.102 0.000 2.172 60 A HA -0.158 4.161 4.320 -0.001 0.000 0.216 60 A C 1.911 179.516 177.584 0.035 0.000 1.154 60 A CA 0.764 52.840 52.037 0.066 0.000 0.701 60 A CB -0.819 18.196 19.000 0.026 0.000 0.789 60 A HN 0.664 nan 8.150 nan 0.000 0.465 61 R N -1.500 119.003 120.500 0.005 0.000 2.339 61 R HA 0.065 4.404 4.340 -0.001 0.000 0.199 61 R C -0.739 175.379 176.300 -0.303 0.000 1.018 61 R CA 0.184 56.196 56.100 -0.147 0.000 1.036 61 R CB -0.468 29.711 30.300 -0.202 0.000 0.899 61 R HN 0.357 nan 8.270 nan 0.000 0.473 62 F N 1.035 120.943 119.950 -0.071 0.000 2.410 62 F HA 0.370 4.897 4.527 -0.001 0.000 0.349 62 F C 0.368 176.103 175.800 -0.109 0.000 1.117 62 F CA -0.496 57.441 58.000 -0.106 0.000 1.104 62 F CB 1.867 40.823 39.000 -0.073 0.000 1.122 62 F HN -0.101 nan 8.300 nan 0.000 0.483 63 S N 1.822 117.520 115.700 -0.005 0.000 2.546 63 S HA 0.851 5.321 4.470 -0.001 0.000 0.274 63 S C -0.571 173.975 174.600 -0.089 0.000 1.121 63 S CA -0.551 57.626 58.200 -0.039 0.000 0.887 63 S CB 1.551 64.715 63.200 -0.060 0.000 1.094 63 S HN 0.903 nan 8.310 nan 0.000 0.474 64 G N 1.059 109.839 108.800 -0.034 0.000 2.481 64 G HA2 0.709 4.669 3.960 -0.001 0.000 0.315 64 G HA3 0.709 4.669 3.960 -0.001 0.000 0.315 64 G C -1.160 173.785 174.900 0.076 0.000 1.231 64 G CA -0.464 44.649 45.100 0.021 0.000 0.968 64 G HN 0.745 nan 8.290 nan 0.000 0.482 65 S N -1.219 114.571 115.700 0.150 0.000 2.607 65 S HA 0.896 5.366 4.470 -0.001 0.000 0.273 65 S C 0.070 174.746 174.600 0.126 0.000 1.148 65 S CA 0.735 58.991 58.200 0.094 0.000 0.833 65 S CB 1.404 64.621 63.200 0.029 0.000 1.130 65 S HN 2.506 nan 8.310 nan 0.000 0.470 66 G N 1.215 109.993 108.800 -0.036 0.000 2.592 66 G HA2 0.346 4.306 3.960 -0.001 0.000 0.684 66 G HA3 0.346 4.306 3.960 -0.001 0.000 0.684 66 G C -0.498 174.075 174.900 -0.545 0.000 1.291 66 G CA 0.190 45.113 45.100 -0.296 0.000 0.891 66 G HN 2.059 nan 8.290 nan 0.000 0.544 67 S N -1.761 113.383 115.700 -0.926 0.000 2.615 67 S HA 0.869 5.339 4.470 -0.001 0.000 0.268 67 S C 1.436 175.699 174.600 -0.561 0.000 1.146 67 S CA 0.695 58.478 58.200 -0.696 0.000 0.818 67 S CB 1.105 64.162 63.200 -0.239 0.000 1.111 67 S HN 3.132 nan 8.310 nan 0.000 0.465 68 G N 1.270 109.980 108.800 -0.150 0.000 4.230 68 G HA2 -0.379 3.581 3.960 -0.001 0.000 0.340 68 G HA3 -0.379 3.581 3.960 -0.001 0.000 0.340 68 G C 0.965 175.900 174.900 0.060 0.000 1.315 68 G CA 1.633 46.726 45.100 -0.011 0.000 1.033 68 G HN 1.760 nan 8.290 nan 0.000 0.741 69 T N 0.728 115.254 114.554 -0.046 0.000 2.959 69 T HA 0.310 4.659 4.350 -0.001 0.000 0.254 69 T C -0.251 174.483 174.700 0.057 0.000 1.003 69 T CA 0.923 63.053 62.100 0.051 0.000 0.950 69 T CB 0.063 68.947 68.868 0.026 0.000 1.090 69 T HN 0.523 nan 8.240 nan 0.000 0.503 70 D N 0.263 120.571 120.400 -0.153 0.000 2.646 70 D HA 0.483 5.122 4.640 -0.001 0.000 0.245 70 D C -1.357 174.713 176.300 -0.383 0.000 1.099 70 D CA -0.247 53.692 54.000 -0.102 0.000 0.849 70 D CB 1.980 42.734 40.800 -0.076 0.000 1.448 70 D HN 0.159 nan 8.370 nan 0.000 0.489 71 F N -0.065 119.955 119.950 0.116 0.000 2.599 71 F HA 0.435 4.962 4.527 -0.001 0.000 0.311 71 F C 0.017 175.986 175.800 0.283 0.000 1.076 71 F CA -0.493 57.627 58.000 0.200 0.000 0.937 71 F CB 2.590 41.727 39.000 0.229 0.000 1.282 71 F HN -0.037 nan 8.300 nan 0.000 0.460 72 T N 2.849 117.679 114.554 0.461 0.000 2.991 72 T HA 0.448 4.797 4.350 -0.001 0.000 0.303 72 T C -1.508 173.170 174.700 -0.036 0.000 1.015 72 T CA -0.457 61.774 62.100 0.219 0.000 1.007 72 T CB 1.637 70.544 68.868 0.065 0.000 1.034 72 T HN 0.440 nan 8.240 nan 0.000 0.446 73 L N 3.184 124.074 121.223 -0.555 0.000 2.312 73 L HA 0.745 5.085 4.340 -0.001 0.000 0.281 73 L C -0.336 176.229 176.870 -0.509 0.000 1.070 73 L CA 0.428 54.700 54.840 -0.948 0.000 0.805 73 L CB 1.156 42.061 42.059 -1.924 0.000 1.174 73 L HN 0.687 nan 8.230 nan 0.000 0.434 74 T N 6.355 120.680 114.554 -0.381 0.000 2.824 74 T HA 0.616 4.966 4.350 -0.001 0.000 0.282 74 T C -0.411 174.091 174.700 -0.330 0.000 0.993 74 T CA -0.117 61.811 62.100 -0.286 0.000 0.967 74 T CB 0.893 69.646 68.868 -0.193 0.000 0.960 74 T HN 0.439 nan 8.240 nan 0.000 0.441 75 I N 2.239 122.584 120.570 -0.376 0.000 2.411 75 I HA 0.290 4.460 4.170 -0.001 0.000 0.284 75 I C 0.937 176.827 176.117 -0.379 0.000 1.012 75 I CA -0.429 60.555 61.300 -0.527 0.000 1.119 75 I CB 1.861 39.497 38.000 -0.607 0.000 1.261 75 I HN 0.577 nan 8.210 nan 0.000 0.448 76 S N 2.415 117.904 115.700 -0.352 0.000 2.327 76 S HA 0.013 4.483 4.470 -0.001 0.000 0.213 76 S C 1.061 175.551 174.600 -0.182 0.000 1.032 76 S CA 0.829 58.896 58.200 -0.222 0.000 0.960 76 S CB 0.173 63.271 63.200 -0.170 0.000 0.900 76 S HN 0.598 nan 8.310 nan 0.000 0.469 77 S N 2.136 117.727 115.700 -0.181 0.000 3.315 77 S HA 0.414 4.883 4.470 -0.001 0.000 0.195 77 S C -0.201 174.331 174.600 -0.113 0.000 1.394 77 S CA -0.249 57.879 58.200 -0.120 0.000 0.983 77 S CB -0.362 62.785 63.200 -0.089 0.000 1.370 77 S HN 0.275 nan 8.310 nan 0.000 0.491 78 L N 2.790 123.944 121.223 -0.115 0.000 2.615 78 L HA -0.002 4.337 4.340 -0.001 0.000 0.284 78 L C 0.699 177.540 176.870 -0.048 0.000 1.237 78 L CA 0.688 55.474 54.840 -0.090 0.000 0.905 78 L CB 0.178 42.196 42.059 -0.068 0.000 1.149 78 L HN 0.462 nan 8.230 nan 0.000 0.499 79 E N 4.232 124.420 120.200 -0.020 0.000 2.320 79 E HA 0.269 4.618 4.350 -0.001 0.000 0.264 79 E C -1.854 174.765 176.600 0.033 0.000 0.923 79 E CA -1.744 54.658 56.400 0.003 0.000 0.796 79 E CB 1.652 31.361 29.700 0.016 0.000 1.262 79 E HN 0.274 nan 8.360 nan 0.000 0.428 80 P HA -0.214 nan 4.420 nan 0.000 0.216 80 P C 0.792 178.147 177.300 0.093 0.000 1.150 80 P CA 1.138 64.258 63.100 0.032 0.000 0.843 80 P CB 0.284 31.977 31.700 -0.011 0.000 0.787 81 E N -0.596 119.659 120.200 0.091 0.000 2.463 81 E HA -0.156 4.193 4.350 -0.001 0.000 0.201 81 E C 0.686 177.394 176.600 0.180 0.000 1.045 81 E CA 0.837 57.311 56.400 0.124 0.000 0.872 81 E CB -0.426 29.335 29.700 0.102 0.000 0.797 81 E HN 0.359 nan 8.360 nan 0.000 0.538 82 D N -0.288 120.230 120.400 0.197 0.000 2.349 82 D HA -0.059 4.580 4.640 -0.001 0.000 0.215 82 D C 0.514 176.993 176.300 0.297 0.000 1.016 82 D CA -0.057 54.106 54.000 0.272 0.000 0.870 82 D CB -0.312 40.610 40.800 0.204 0.000 0.917 82 D HN 0.104 nan 8.370 nan 0.000 0.524 83 F N 2.037 122.060 119.950 0.123 0.000 2.578 83 F HA 0.312 4.838 4.527 -0.001 0.000 0.381 83 F C 0.040 175.876 175.800 0.060 0.000 1.069 83 F CA -0.435 57.625 58.000 0.100 0.000 1.231 83 F CB 0.324 39.349 39.000 0.042 0.000 1.086 83 F HN -0.029 nan 8.300 nan 0.000 0.564 84 A N 4.226 126.580 122.820 -0.777 0.000 2.489 84 A HA 0.545 4.865 4.320 -0.001 0.000 0.293 84 A C -1.853 175.358 177.584 -0.621 0.000 1.004 84 A CA -0.677 50.851 52.037 -0.849 0.000 0.626 84 A CB 0.275 18.834 19.000 -0.735 0.000 1.345 84 A HN 0.719 nan 8.150 nan 0.000 0.447 85 V N 1.012 120.590 119.914 -0.560 0.000 2.407 85 V HA 0.480 4.599 4.120 -0.001 0.000 0.278 85 V C -1.031 174.725 176.094 -0.562 0.000 1.037 85 V CA -0.127 61.912 62.300 -0.435 0.000 0.900 85 V CB 0.652 32.241 31.823 -0.391 0.000 0.983 85 V HN 0.659 nan 8.190 nan 0.000 0.459 86 Y N 4.072 124.258 120.300 -0.190 0.000 2.328 86 Y HA 0.602 5.152 4.550 -0.001 0.000 0.337 86 Y C -0.341 175.552 175.900 -0.010 0.000 1.008 86 Y CA -0.458 57.658 58.100 0.028 0.000 1.129 86 Y CB 1.220 39.770 38.460 0.149 0.000 1.185 86 Y HN 0.530 nan 8.280 nan 0.000 0.476 87 Y N 1.848 122.430 120.300 0.470 0.000 2.429 87 Y HA 0.520 5.070 4.550 -0.001 0.000 0.342 87 Y C 0.224 176.326 175.900 0.337 0.000 1.004 87 Y CA -1.282 57.050 58.100 0.387 0.000 1.075 87 Y CB 1.320 39.987 38.460 0.344 0.000 1.214 87 Y HN 0.729 nan 8.280 nan 0.000 0.455 88 c N 1.714 120.389 118.600 0.127 0.000 2.351 88 c HA 0.761 5.331 4.570 -0.001 0.000 0.359 88 c C -0.565 173.448 174.090 -0.128 0.000 1.193 88 c CA -0.602 55.461 56.329 -0.442 0.000 2.270 88 c CB 1.279 43.129 42.510 -1.101 0.000 2.369 88 c HN 0.868 nan 8.230 nan 0.000 0.553 89 Q N 1.528 121.159 119.800 -0.281 0.000 2.268 89 Q HA 0.345 4.685 4.340 -0.001 0.000 0.266 89 Q C -1.427 174.396 176.000 -0.293 0.000 1.006 89 Q CA -0.032 55.554 55.803 -0.362 0.000 0.824 89 Q CB 2.116 30.554 28.738 -0.501 0.000 1.306 89 Q HN 0.981 nan 8.270 nan 0.000 0.424 90 Q N 3.156 122.795 119.800 -0.269 0.000 2.286 90 Q HA 0.201 4.540 4.340 -0.001 0.000 0.257 90 Q C -0.193 175.790 176.000 -0.029 0.000 0.941 90 Q CA 0.207 55.896 55.803 -0.191 0.000 0.912 90 Q CB 0.513 29.158 28.738 -0.154 0.000 1.192 90 Q HN 0.651 nan 8.270 nan 0.000 0.410 91 H N 1.143 120.209 119.070 -0.007 0.000 2.505 91 H HA 0.342 4.897 4.556 -0.001 0.000 0.260 91 H C -0.597 174.785 175.328 0.089 0.000 1.168 91 H CA -0.384 55.684 56.048 0.032 0.000 0.945 91 H CB 0.201 29.930 29.762 -0.055 0.000 1.800 91 H HN 0.749 nan 8.280 nan 0.000 0.586 92 N N 1.065 119.778 118.700 0.022 0.000 2.482 92 N HA -0.017 4.722 4.740 -0.001 0.000 0.179 92 N C -0.096 175.443 175.510 0.049 0.000 1.039 92 N CA 0.372 53.406 53.050 -0.028 0.000 0.884 92 N CB 1.003 39.503 38.487 0.021 0.000 1.113 92 N HN 0.573 nan 8.380 nan 0.000 0.440 93 E N -0.994 119.261 120.200 0.091 0.000 2.352 93 E HA 0.065 4.415 4.350 -0.001 0.000 0.280 93 E C -1.725 174.684 176.600 -0.317 0.000 0.930 93 E CA -0.731 55.655 56.400 -0.023 0.000 0.765 93 E CB 1.009 30.690 29.700 -0.033 0.000 1.219 93 E HN 0.153 nan 8.360 nan 0.000 0.434 94 Y N 4.878 124.844 120.300 -0.556 0.000 2.359 94 Y HA 0.381 4.930 4.550 -0.001 0.000 0.330 94 Y C -2.069 173.588 175.900 -0.406 0.000 1.143 94 Y CA -1.251 56.369 58.100 -0.799 0.000 1.318 94 Y CB 0.745 38.909 38.460 -0.494 0.000 1.234 94 Y HN 0.335 nan 8.280 nan 0.000 0.522 95 P HA 0.161 nan 4.420 nan 0.000 0.281 95 P C -1.819 175.063 177.300 -0.697 0.000 1.249 95 P CA -0.179 62.262 63.100 -1.099 0.000 0.810 95 P CB 0.796 31.990 31.700 -0.844 0.000 1.008 96 Y N 0.436 120.613 120.300 -0.205 0.000 2.335 96 Y HA 0.419 4.969 4.550 -0.001 0.000 0.331 96 Y C 1.345 177.157 175.900 -0.148 0.000 1.094 96 Y CA 0.143 58.154 58.100 -0.148 0.000 1.253 96 Y CB 0.683 39.080 38.460 -0.106 0.000 1.203 96 Y HN 0.327 nan 8.280 nan 0.000 0.508 97 T N -0.028 114.485 114.554 -0.068 0.000 2.903 97 T HA 0.708 5.058 4.350 -0.001 0.000 0.299 97 T C -1.060 173.539 174.700 -0.168 0.000 1.093 97 T CA -0.959 61.115 62.100 -0.043 0.000 1.002 97 T CB 1.402 70.245 68.868 -0.042 0.000 1.127 97 T HN 0.276 nan 8.240 nan 0.000 0.488 98 F N 0.176 120.112 119.950 -0.023 0.000 2.556 98 F HA 0.741 5.268 4.527 -0.001 0.000 0.327 98 F C 1.164 176.977 175.800 0.022 0.000 1.059 98 F CA -0.529 57.462 58.000 -0.015 0.000 0.953 98 F CB 1.801 40.750 39.000 -0.084 0.000 1.227 98 F HN 1.012 nan 8.300 nan 0.000 0.478 99 G N 0.125 109.086 108.800 0.269 0.000 2.562 99 G HA2 0.265 4.224 3.960 -0.001 0.000 0.275 99 G HA3 0.265 4.224 3.960 -0.001 0.000 0.275 99 G C 0.071 175.181 174.900 0.350 0.000 1.196 99 G CA -0.419 44.820 45.100 0.232 0.000 0.908 99 G HN 0.524 nan 8.290 nan 0.000 0.524 100 Q N -0.278 119.675 119.800 0.255 0.000 2.444 100 Q HA 0.203 4.543 4.340 -0.001 0.000 0.206 100 Q C 1.253 177.392 176.000 0.232 0.000 0.948 100 Q CA 0.730 56.688 55.803 0.258 0.000 0.946 100 Q CB 0.154 28.982 28.738 0.151 0.000 1.027 100 Q HN 1.160 nan 8.270 nan 0.000 0.513 101 G N 0.465 109.352 108.800 0.146 0.000 2.699 101 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.686 101 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.686 101 G C -0.746 174.129 174.900 -0.043 0.000 1.301 101 G CA -0.531 44.456 45.100 -0.187 0.000 0.816 101 G HN 0.065 nan 8.290 nan 0.000 0.595 102 T N 1.385 115.925 114.554 -0.023 0.000 2.809 102 T HA 0.533 4.882 4.350 -0.001 0.000 0.284 102 T C 0.222 174.952 174.700 0.050 0.000 0.992 102 T CA -0.549 61.589 62.100 0.062 0.000 0.957 102 T CB 1.608 70.558 68.868 0.138 0.000 0.942 102 T HN 0.676 nan 8.240 nan 0.000 0.439 103 K N 3.130 123.556 120.400 0.043 0.000 2.258 103 K HA 0.492 4.811 4.320 -0.001 0.000 0.284 103 K C -0.988 175.692 176.600 0.133 0.000 1.051 103 K CA -0.747 55.570 56.287 0.050 0.000 0.923 103 K CB 0.504 33.042 32.500 0.063 0.000 1.046 103 K HN 0.326 nan 8.250 nan 0.000 0.474 104 L N 4.339 125.664 121.223 0.171 0.000 2.298 104 L HA 0.327 4.666 4.340 -0.001 0.000 0.284 104 L C -0.768 176.303 176.870 0.335 0.000 1.013 104 L CA -0.052 54.926 54.840 0.230 0.000 0.824 104 L CB 1.429 43.656 42.059 0.280 0.000 1.221 104 L HN 0.675 nan 8.230 nan 0.000 0.418 105 E N 5.318 125.708 120.200 0.316 0.000 2.175 105 E HA 0.317 4.667 4.350 -0.001 0.000 0.278 105 E C -1.094 175.657 176.600 0.250 0.000 0.969 105 E CA -0.812 55.806 56.400 0.363 0.000 0.796 105 E CB 1.101 31.000 29.700 0.332 0.000 1.104 105 E HN 0.547 nan 8.360 nan 0.000 0.395 106 I N 4.802 125.496 120.570 0.206 0.000 2.287 106 I HA 0.187 4.356 4.170 -0.001 0.000 0.290 106 I C 0.594 176.719 176.117 0.013 0.000 1.069 106 I CA -0.398 60.960 61.300 0.096 0.000 1.237 106 I CB 0.362 38.404 38.000 0.069 0.000 1.418 106 I HN 0.517 nan 8.210 nan 0.000 0.481 107 K N 6.302 126.711 120.400 0.015 0.000 2.494 107 K HA 0.128 4.448 4.320 -0.001 0.000 0.273 107 K C 0.257 176.641 176.600 -0.360 0.000 0.970 107 K CA 0.394 56.606 56.287 -0.126 0.000 0.963 107 K CB 0.679 33.177 32.500 -0.003 0.000 0.913 107 K HN 0.660 nan 8.250 nan 0.000 0.502 108 R N -1.213 118.867 120.500 -0.700 0.000 2.844 108 R HA 0.267 4.606 4.340 -0.001 0.000 0.264 108 R C -1.168 174.917 176.300 -0.358 0.000 1.077 108 R CA -1.019 54.796 56.100 -0.476 0.000 0.953 108 R CB 0.008 30.032 30.300 -0.460 0.000 1.272 108 R HN 0.558 nan 8.270 nan 0.000 0.447 109 T N -0.731 113.718 114.554 -0.176 0.000 2.916 109 T HA 0.252 4.602 4.350 -0.001 0.000 0.303 109 T C 0.604 175.319 174.700 0.025 0.000 1.025 109 T CA -0.782 61.288 62.100 -0.051 0.000 1.142 109 T CB 0.651 69.507 68.868 -0.020 0.000 0.947 109 T HN 0.370 nan 8.240 nan 0.000 0.544 110 V N 2.653 122.642 119.914 0.125 0.000 2.625 110 V HA 0.342 4.462 4.120 -0.001 0.000 0.305 110 V C 0.826 177.042 176.094 0.204 0.000 1.055 110 V CA 0.648 63.086 62.300 0.229 0.000 1.209 110 V CB -0.840 31.077 31.823 0.157 0.000 0.877 110 V HN 1.259 nan 8.190 nan 0.000 0.489 111 A N 5.058 128.060 122.820 0.303 0.000 2.375 111 A HA 0.820 5.140 4.320 -0.001 0.000 0.295 111 A C -0.007 177.778 177.584 0.336 0.000 1.066 111 A CA -0.106 52.081 52.037 0.251 0.000 0.722 111 A CB 1.267 20.384 19.000 0.194 0.000 1.206 111 A HN 1.368 nan 8.150 nan 0.000 0.435 112 A N 4.021 126.996 122.820 0.258 0.000 2.386 112 A HA 0.695 5.014 4.320 -0.001 0.000 0.248 112 A C -2.258 175.385 177.584 0.097 0.000 1.082 112 A CA -1.133 51.044 52.037 0.233 0.000 0.789 112 A CB -0.308 18.792 19.000 0.167 0.000 1.025 112 A HN 0.590 nan 8.150 nan 0.000 0.490 113 P HA 0.201 nan 4.420 nan 0.000 0.279 113 P C -0.494 176.798 177.300 -0.014 0.000 1.239 113 P CA -0.232 62.865 63.100 -0.005 0.000 0.789 113 P CB 0.952 32.488 31.700 -0.275 0.000 0.933 114 S N 1.321 117.056 115.700 0.058 0.000 2.516 114 S HA 0.150 4.620 4.470 -0.001 0.000 0.282 114 S C 0.278 174.843 174.600 -0.059 0.000 1.286 114 S CA -0.377 57.806 58.200 -0.027 0.000 1.066 114 S CB 0.166 63.444 63.200 0.130 0.000 0.884 114 S HN 0.432 nan 8.310 nan 0.000 0.491 115 V N 5.755 125.507 119.914 -0.270 0.000 2.417 115 V HA 0.689 4.808 4.120 -0.001 0.000 0.291 115 V C -1.379 174.481 176.094 -0.390 0.000 1.024 115 V CA -0.587 61.596 62.300 -0.195 0.000 0.861 115 V CB 0.535 32.256 31.823 -0.170 0.000 0.985 115 V HN 0.715 nan 8.190 nan 0.000 0.436 116 F N 5.975 125.886 119.950 -0.064 0.000 2.556 116 F HA 0.679 5.205 4.527 -0.001 0.000 0.327 116 F C -0.033 175.683 175.800 -0.140 0.000 1.059 116 F CA -0.788 57.131 58.000 -0.134 0.000 0.953 116 F CB 2.012 40.930 39.000 -0.138 0.000 1.227 116 F HN 0.409 nan 8.300 nan 0.000 0.478 117 I N 1.171 121.705 120.570 -0.061 0.000 2.647 117 I HA 0.530 4.700 4.170 -0.001 0.000 0.295 117 I C -1.855 174.095 176.117 -0.279 0.000 1.078 117 I CA -0.605 60.692 61.300 -0.005 0.000 1.048 117 I CB 1.576 39.675 38.000 0.164 0.000 1.239 117 I HN 0.409 nan 8.210 nan 0.000 0.421 118 F N 7.933 127.942 119.950 0.098 0.000 2.496 118 F HA 0.500 5.026 4.527 -0.001 0.000 0.341 118 F C -2.172 173.508 175.800 -0.199 0.000 1.134 118 F CA -2.090 55.878 58.000 -0.054 0.000 0.968 118 F CB 1.452 40.436 39.000 -0.026 0.000 1.205 118 F HN 0.215 nan 8.300 nan 0.000 0.436 119 P HA 0.114 nan 4.420 nan 0.000 0.271 119 P C -2.595 174.541 177.300 -0.272 0.000 1.218 119 P CA -1.329 61.359 63.100 -0.687 0.000 0.780 119 P CB 0.022 31.061 31.700 -1.101 0.000 0.901 120 P HA -0.027 nan 4.420 nan 0.000 0.263 120 P C 0.304 177.512 177.300 -0.153 0.000 1.195 120 P CA 0.346 63.299 63.100 -0.245 0.000 0.762 120 P CB 0.031 31.477 31.700 -0.422 0.000 0.799 121 S N 1.588 117.227 115.700 -0.102 0.000 2.558 121 S HA -0.019 4.450 4.470 -0.001 0.000 0.288 121 S C 0.932 175.508 174.600 -0.040 0.000 1.318 121 S CA -0.132 58.032 58.200 -0.060 0.000 1.056 121 S CB 0.363 63.527 63.200 -0.059 0.000 0.853 121 S HN 0.319 nan 8.310 nan 0.000 0.505 122 D N 1.177 121.571 120.400 -0.010 0.000 2.182 122 D HA -0.105 4.535 4.640 -0.001 0.000 0.201 122 D C 1.785 178.086 176.300 0.002 0.000 0.986 122 D CA 1.493 55.501 54.000 0.013 0.000 0.847 122 D CB -0.167 40.647 40.800 0.023 0.000 0.942 122 D HN 0.882 nan 8.370 nan 0.000 0.467 123 E N 0.009 120.202 120.200 -0.012 0.000 2.118 123 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 123 E C 1.902 178.490 176.600 -0.021 0.000 0.992 123 E CA 0.845 57.236 56.400 -0.015 0.000 0.804 123 E CB 0.048 29.735 29.700 -0.022 0.000 0.741 123 E HN 0.281 nan 8.360 nan 0.000 0.458 124 Q N -0.027 119.753 119.800 -0.034 0.000 2.297 124 Q HA -0.112 4.227 4.340 -0.001 0.000 0.204 124 Q C 2.068 178.050 176.000 -0.030 0.000 0.962 124 Q CA 0.585 56.363 55.803 -0.042 0.000 0.879 124 Q CB 0.146 28.843 28.738 -0.068 0.000 0.947 124 Q HN 0.362 nan 8.270 nan 0.000 0.462 125 L N 0.029 121.244 121.223 -0.013 0.000 2.240 125 L HA -0.092 4.248 4.340 -0.001 0.000 0.211 125 L C 2.186 179.070 176.870 0.024 0.000 1.106 125 L CA 0.694 55.546 54.840 0.020 0.000 0.793 125 L CB -0.063 42.035 42.059 0.065 0.000 0.927 125 L HN 0.048 nan 8.230 nan 0.000 0.446 126 K N -0.756 119.651 120.400 0.012 0.000 2.211 126 K HA -0.166 4.153 4.320 -0.001 0.000 0.204 126 K C 2.294 178.898 176.600 0.005 0.000 1.047 126 K CA 1.331 57.623 56.287 0.010 0.000 0.935 126 K CB -0.068 32.434 32.500 0.003 0.000 0.728 126 K HN 0.064 nan 8.250 nan 0.000 0.452 127 S N -1.660 114.040 115.700 -0.001 0.000 2.478 127 S HA 0.057 4.527 4.470 -0.001 0.000 0.222 127 S C 1.267 175.868 174.600 0.001 0.000 1.008 127 S CA 0.970 59.167 58.200 -0.004 0.000 0.928 127 S CB 0.216 63.408 63.200 -0.014 0.000 0.781 127 S HN 0.556 nan 8.310 nan 0.000 0.518 128 G N 0.126 108.931 108.800 0.008 0.000 2.232 128 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.226 128 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.226 128 G C 0.237 175.146 174.900 0.014 0.000 0.996 128 G CA 0.258 45.369 45.100 0.017 0.000 0.626 128 G HN 0.701 nan 8.290 nan 0.000 0.509 129 T N -0.042 114.508 114.554 -0.007 0.000 2.929 129 T HA 0.818 5.167 4.350 -0.001 0.000 0.284 129 T C -0.045 174.620 174.700 -0.059 0.000 1.014 129 T CA 0.214 62.300 62.100 -0.024 0.000 1.051 129 T CB 2.367 71.215 68.868 -0.034 0.000 1.028 129 T HN 1.620 nan 8.240 nan 0.000 0.485 130 A N 1.271 124.029 122.820 -0.103 0.000 2.343 130 A HA 0.704 5.024 4.320 -0.001 0.000 0.308 130 A C -0.210 177.229 177.584 -0.241 0.000 1.092 130 A CA -0.782 51.114 52.037 -0.234 0.000 0.751 130 A CB 1.410 20.141 19.000 -0.449 0.000 1.203 130 A HN 0.655 nan 8.150 nan 0.000 0.452 131 S N 1.207 116.772 115.700 -0.225 0.000 2.474 131 S HA 0.445 4.914 4.470 -0.001 0.000 0.321 131 S C -0.244 174.257 174.600 -0.166 0.000 1.080 131 S CA -0.411 57.684 58.200 -0.175 0.000 1.106 131 S CB 0.989 64.124 63.200 -0.108 0.000 0.984 131 S HN 0.653 nan 8.310 nan 0.000 0.464 132 V N 4.844 124.657 119.914 -0.168 0.000 2.372 132 V HA 0.266 4.385 4.120 -0.001 0.000 0.261 132 V C 0.090 176.302 176.094 0.197 0.000 1.055 132 V CA -0.575 61.718 62.300 -0.013 0.000 0.930 132 V CB 0.423 32.196 31.823 -0.083 0.000 1.031 132 V HN 0.576 nan 8.190 nan 0.000 0.479 133 V N 4.911 124.998 119.914 0.287 0.000 2.407 133 V HA 0.340 4.459 4.120 -0.001 0.000 0.278 133 V C 0.117 176.505 176.094 0.490 0.000 1.037 133 V CA -0.285 62.231 62.300 0.361 0.000 0.900 133 V CB 1.481 33.438 31.823 0.223 0.000 0.983 133 V HN 1.017 nan 8.190 nan 0.000 0.459 134 c N 7.784 126.657 118.600 0.456 0.000 2.364 134 c HA 0.769 5.339 4.570 -0.001 0.000 0.324 134 c C -0.683 173.537 174.090 0.217 0.000 1.234 134 c CA -0.779 55.709 56.329 0.264 0.000 1.417 134 c CB 0.482 42.965 42.510 -0.046 0.000 2.101 134 c HN 0.867 nan 8.230 nan 0.000 0.466 135 L N 6.687 128.067 121.223 0.262 0.000 2.307 135 L HA 0.783 5.123 4.340 -0.001 0.000 0.284 135 L C -1.214 175.804 176.870 0.247 0.000 1.023 135 L CA -0.077 54.925 54.840 0.269 0.000 0.810 135 L CB 1.284 43.529 42.059 0.310 0.000 1.231 135 L HN 0.638 nan 8.230 nan 0.000 0.423 136 L N 5.285 126.622 121.223 0.189 0.000 2.277 136 L HA 0.497 4.836 4.340 -0.001 0.000 0.284 136 L C -0.271 176.803 176.870 0.339 0.000 1.028 136 L CA 0.049 54.976 54.840 0.145 0.000 0.835 136 L CB 0.836 42.830 42.059 -0.108 0.000 1.215 136 L HN 0.666 nan 8.230 nan 0.000 0.425 137 N N 1.955 120.859 118.700 0.340 0.000 2.443 137 N HA 0.319 5.059 4.740 -0.001 0.000 0.295 137 N C -0.294 175.399 175.510 0.305 0.000 1.076 137 N CA -0.373 52.869 53.050 0.319 0.000 0.919 137 N CB 0.765 39.442 38.487 0.317 0.000 1.176 137 N HN 0.504 nan 8.380 nan 0.000 0.487 138 N N 1.183 119.998 118.700 0.193 0.000 2.678 138 N HA -0.250 4.490 4.740 -0.001 0.000 0.268 138 N C -1.202 174.412 175.510 0.173 0.000 1.010 138 N CA 0.360 53.474 53.050 0.106 0.000 0.784 138 N CB -1.270 37.265 38.487 0.081 0.000 0.905 138 N HN 0.378 nan 8.380 nan 0.000 0.552 139 F N -1.098 118.884 119.950 0.054 0.000 2.497 139 F HA 0.795 5.321 4.527 -0.001 0.000 0.331 139 F C -0.368 175.579 175.800 0.246 0.000 1.060 139 F CA -1.307 56.725 58.000 0.054 0.000 0.989 139 F CB 1.074 39.947 39.000 -0.212 0.000 1.245 139 F HN 0.019 nan 8.300 nan 0.000 0.486 140 Y N 2.232 122.746 120.300 0.356 0.000 2.390 140 Y HA 0.434 4.983 4.550 -0.001 0.000 0.324 140 Y C -2.918 173.242 175.900 0.432 0.000 1.151 140 Y CA -2.039 56.263 58.100 0.336 0.000 1.053 140 Y CB 2.297 40.850 38.460 0.156 0.000 1.277 140 Y HN 0.524 nan 8.280 nan 0.000 0.432 141 P HA 0.291 nan 4.420 nan 0.000 0.282 141 P C 0.152 177.441 177.300 -0.017 0.000 1.287 141 P CA -0.225 62.541 63.100 -0.556 0.000 0.792 141 P CB 1.454 32.889 31.700 -0.441 0.000 1.163 142 R N -0.368 119.924 120.500 -0.347 0.000 2.096 142 R HA -0.146 4.193 4.340 -0.001 0.000 0.240 142 R C 0.191 176.546 176.300 0.090 0.000 1.139 142 R CA 1.453 57.296 56.100 -0.428 0.000 0.952 142 R CB -0.584 29.183 30.300 -0.888 0.000 0.854 142 R HN 0.512 nan 8.270 nan 0.000 0.436 143 E N 0.195 120.408 120.200 0.023 0.000 2.491 143 E HA 0.129 4.479 4.350 -0.001 0.000 0.250 143 E C -1.005 175.688 176.600 0.155 0.000 1.061 143 E CA 0.511 56.944 56.400 0.055 0.000 0.942 143 E CB 1.135 30.830 29.700 -0.008 0.000 0.957 143 E HN 0.362 nan 8.360 nan 0.000 0.480 144 A N 3.353 126.226 122.820 0.088 0.000 2.498 144 A HA 0.728 5.047 4.320 -0.001 0.000 0.298 144 A C -0.896 176.670 177.584 -0.030 0.000 1.075 144 A CA -0.885 51.154 52.037 0.004 0.000 0.714 144 A CB 1.548 20.389 19.000 -0.266 0.000 1.299 144 A HN 0.304 nan 8.150 nan 0.000 0.407 145 K N 0.381 120.751 120.400 -0.050 0.000 2.259 145 K HA 0.720 5.040 4.320 -0.001 0.000 0.252 145 K C -1.505 175.043 176.600 -0.087 0.000 0.936 145 K CA -0.340 55.919 56.287 -0.048 0.000 0.810 145 K CB 1.842 34.324 32.500 -0.031 0.000 1.143 145 K HN 0.513 nan 8.250 nan 0.000 0.427 146 V N 3.305 123.171 119.914 -0.079 0.000 2.680 146 V HA 0.519 4.638 4.120 -0.001 0.000 0.309 146 V C -1.029 174.989 176.094 -0.127 0.000 1.052 146 V CA -0.770 61.444 62.300 -0.144 0.000 0.908 146 V CB 1.861 33.590 31.823 -0.157 0.000 1.001 146 V HN 0.695 nan 8.190 nan 0.000 0.431 147 Q N 2.263 121.933 119.800 -0.215 0.000 2.304 147 Q HA 0.485 4.824 4.340 -0.001 0.000 0.270 147 Q C -1.846 174.035 176.000 -0.199 0.000 1.035 147 Q CA -0.259 55.469 55.803 -0.125 0.000 0.781 147 Q CB 1.779 30.468 28.738 -0.082 0.000 1.261 147 Q HN 0.667 nan 8.270 nan 0.000 0.444 148 W N 3.395 124.695 121.300 0.001 0.000 2.469 148 W HA 0.555 5.214 4.660 -0.001 0.000 0.320 148 W C -0.055 176.449 176.519 -0.024 0.000 1.086 148 W CA -0.605 56.745 57.345 0.007 0.000 1.211 148 W CB 1.431 30.907 29.460 0.026 0.000 1.298 148 W HN 0.174 nan 8.180 nan 0.000 0.525 149 K N 3.566 124.107 120.400 0.234 0.000 2.559 149 K HA 0.398 4.717 4.320 -0.001 0.000 0.249 149 K C -1.316 175.271 176.600 -0.022 0.000 0.958 149 K CA -0.794 55.531 56.287 0.063 0.000 0.901 149 K CB 1.929 34.426 32.500 -0.004 0.000 1.124 149 K HN 0.202 nan 8.250 nan 0.000 0.437 150 V N 3.052 122.887 119.914 -0.133 0.000 2.350 150 V HA 0.049 4.169 4.120 -0.001 0.000 0.276 150 V C 0.356 176.176 176.094 -0.456 0.000 1.028 150 V CA -0.207 61.834 62.300 -0.432 0.000 0.860 150 V CB 0.932 32.508 31.823 -0.413 0.000 0.990 150 V HN 0.808 nan 8.190 nan 0.000 0.453 151 D N 4.097 124.190 120.400 -0.510 0.000 2.811 151 D HA -0.234 4.406 4.640 -0.001 0.000 0.231 151 D C 0.805 177.017 176.300 -0.148 0.000 1.157 151 D CA 1.307 55.160 54.000 -0.246 0.000 0.716 151 D CB -0.971 39.809 40.800 -0.034 0.000 1.077 151 D HN 0.846 nan 8.370 nan 0.000 0.428 152 N N -2.260 116.347 118.700 -0.156 0.000 2.783 152 N HA -0.204 4.536 4.740 -0.001 0.000 0.247 152 N C -0.741 174.726 175.510 -0.071 0.000 1.089 152 N CA 1.176 54.171 53.050 -0.092 0.000 0.690 152 N CB -1.164 37.283 38.487 -0.067 0.000 0.991 152 N HN 0.523 nan 8.380 nan 0.000 0.552 153 A N 0.300 123.068 122.820 -0.086 0.000 2.401 153 A HA 0.669 4.988 4.320 -0.001 0.000 0.310 153 A C 0.303 177.867 177.584 -0.033 0.000 1.075 153 A CA -0.557 51.444 52.037 -0.060 0.000 0.746 153 A CB 1.268 20.221 19.000 -0.078 0.000 1.277 153 A HN 0.249 nan 8.150 nan 0.000 0.425 154 L N 2.408 123.623 121.223 -0.013 0.000 2.415 154 L HA 0.112 4.452 4.340 -0.001 0.000 0.269 154 L C 0.032 176.915 176.870 0.020 0.000 1.244 154 L CA -0.314 54.532 54.840 0.011 0.000 1.113 154 L CB -0.067 41.997 42.059 0.007 0.000 1.352 154 L HN 0.642 nan 8.230 nan 0.000 0.433 155 Q N 1.836 121.662 119.800 0.043 0.000 2.395 155 Q HA 0.217 4.556 4.340 -0.001 0.000 0.271 155 Q C -0.250 175.784 176.000 0.057 0.000 1.026 155 Q CA 0.244 56.070 55.803 0.039 0.000 0.900 155 Q CB 1.525 30.296 28.738 0.055 0.000 1.266 155 Q HN 0.520 nan 8.270 nan 0.000 0.430 156 S N -0.879 114.837 115.700 0.027 0.000 2.543 156 S HA 0.513 4.983 4.470 -0.001 0.000 0.273 156 S C 0.192 174.800 174.600 0.013 0.000 1.152 156 S CA 0.337 58.556 58.200 0.032 0.000 0.910 156 S CB 0.933 64.149 63.200 0.025 0.000 1.105 156 S HN 0.905 nan 8.310 nan 0.000 0.465 157 G N 3.566 112.378 108.800 0.020 0.000 2.168 157 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.263 157 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.263 157 G C 0.196 175.090 174.900 -0.009 0.000 0.977 157 G CA 0.722 45.827 45.100 0.009 0.000 0.659 157 G HN 1.250 nan 8.290 nan 0.000 0.533 158 N N -0.457 118.224 118.700 -0.031 0.000 2.299 158 N HA 0.268 5.008 4.740 -0.001 0.000 0.246 158 N C 0.166 175.598 175.510 -0.129 0.000 1.254 158 N CA 0.637 53.646 53.050 -0.068 0.000 0.879 158 N CB 0.233 38.675 38.487 -0.075 0.000 1.214 158 N HN 0.823 nan 8.380 nan 0.000 0.510 159 S N -0.650 114.999 115.700 -0.085 0.000 2.600 159 S HA 0.582 5.051 4.470 -0.001 0.000 0.300 159 S C -0.681 173.936 174.600 0.027 0.000 1.087 159 S CA -0.637 57.507 58.200 -0.093 0.000 0.965 159 S CB 2.658 65.856 63.200 -0.003 0.000 1.089 159 S HN 0.175 nan 8.310 nan 0.000 0.496 160 Q N 0.564 120.406 119.800 0.070 0.000 2.275 160 Q HA 0.359 4.699 4.340 -0.001 0.000 0.266 160 Q C -1.407 174.670 176.000 0.128 0.000 1.002 160 Q CA -0.210 55.639 55.803 0.077 0.000 0.761 160 Q CB 1.530 30.289 28.738 0.035 0.000 1.255 160 Q HN 0.791 nan 8.270 nan 0.000 0.446 161 E N 1.222 121.490 120.200 0.114 0.000 2.214 161 E HA 0.570 4.919 4.350 -0.001 0.000 0.274 161 E C -1.077 175.578 176.600 0.091 0.000 0.977 161 E CA -0.677 55.793 56.400 0.118 0.000 0.827 161 E CB 2.166 31.932 29.700 0.111 0.000 1.130 161 E HN 0.318 nan 8.360 nan 0.000 0.394 162 S N 1.479 117.238 115.700 0.098 0.000 2.614 162 S HA 0.393 4.863 4.470 -0.001 0.000 0.275 162 S C -1.296 173.363 174.600 0.098 0.000 1.161 162 S CA -0.687 57.562 58.200 0.083 0.000 0.969 162 S CB 1.066 64.308 63.200 0.071 0.000 1.059 162 S HN 0.260 nan 8.310 nan 0.000 0.482 163 V N 3.929 123.896 119.914 0.088 0.000 2.495 163 V HA 0.603 4.723 4.120 -0.001 0.000 0.298 163 V C 0.770 176.918 176.094 0.090 0.000 1.031 163 V CA -0.830 61.529 62.300 0.098 0.000 0.871 163 V CB 1.423 33.287 31.823 0.069 0.000 0.988 163 V HN 0.978 nan 8.190 nan 0.000 0.432 164 T N 0.976 115.584 114.554 0.090 0.000 2.860 164 T HA 0.325 4.675 4.350 -0.001 0.000 0.299 164 T C 0.022 174.789 174.700 0.113 0.000 1.045 164 T CA -0.642 61.502 62.100 0.075 0.000 1.071 164 T CB 0.836 69.722 68.868 0.030 0.000 0.985 164 T HN 0.630 nan 8.240 nan 0.000 0.537 165 E N 1.038 121.294 120.200 0.094 0.000 2.390 165 E HA 0.038 4.387 4.350 -0.001 0.000 0.261 165 E C 0.367 176.846 176.600 -0.202 0.000 1.076 165 E CA -0.196 56.266 56.400 0.105 0.000 0.905 165 E CB 0.490 30.343 29.700 0.255 0.000 0.984 165 E HN 0.741 nan 8.360 nan 0.000 0.427 166 Q N 1.571 120.972 119.800 -0.666 0.000 2.398 166 Q HA -0.163 4.176 4.340 -0.001 0.000 0.329 166 Q C -0.540 174.984 176.000 -0.792 0.000 1.079 166 Q CA 0.453 55.530 55.803 -1.210 0.000 1.041 166 Q CB 0.285 28.017 28.738 -1.676 0.000 1.084 166 Q HN 0.339 nan 8.270 nan 0.000 0.386 167 D N 1.246 121.328 120.400 -0.529 0.000 2.425 167 D HA -0.035 4.605 4.640 -0.001 0.000 0.247 167 D C 0.635 176.816 176.300 -0.198 0.000 1.147 167 D CA 0.416 54.256 54.000 -0.267 0.000 0.879 167 D CB 0.774 41.451 40.800 -0.204 0.000 1.179 167 D HN 0.532 nan 8.370 nan 0.000 0.456 168 S N 2.725 118.393 115.700 -0.052 0.000 2.650 168 S HA 0.022 4.491 4.470 -0.001 0.000 0.219 168 S C 1.228 175.834 174.600 0.010 0.000 0.960 168 S CA 0.186 58.410 58.200 0.041 0.000 0.925 168 S CB 0.108 63.389 63.200 0.136 0.000 0.775 168 S HN 0.532 nan 8.310 nan 0.000 0.525 169 K N 0.502 120.881 120.400 -0.034 0.000 2.462 169 K HA 0.104 4.424 4.320 -0.001 0.000 0.201 169 K C 0.324 176.895 176.600 -0.049 0.000 1.268 169 K CA 0.912 57.183 56.287 -0.027 0.000 0.933 169 K CB 0.568 33.057 32.500 -0.018 0.000 1.162 169 K HN 0.438 nan 8.250 nan 0.000 0.527 170 D N -1.644 118.707 120.400 -0.081 0.000 2.525 170 D HA 0.098 4.738 4.640 -0.001 0.000 0.231 170 D C -0.331 175.883 176.300 -0.143 0.000 1.216 170 D CA 0.099 54.044 54.000 -0.091 0.000 0.813 170 D CB 0.672 41.432 40.800 -0.066 0.000 1.108 170 D HN -0.056 nan 8.370 nan 0.000 0.524 171 S N -0.801 114.782 115.700 -0.195 0.000 3.490 171 S HA -0.166 4.304 4.470 -0.001 0.000 0.301 171 S C 0.515 174.924 174.600 -0.318 0.000 1.233 171 S CA 1.078 59.113 58.200 -0.275 0.000 0.914 171 S CB -2.747 60.306 63.200 -0.244 0.000 1.047 171 S HN 0.806 nan 8.310 nan 0.000 0.602 172 T N -0.796 113.569 114.554 -0.315 0.000 2.927 172 T HA 0.741 5.090 4.350 -0.001 0.000 0.281 172 T C -0.191 174.137 174.700 -0.620 0.000 0.998 172 T CA -0.650 61.261 62.100 -0.315 0.000 1.019 172 T CB 0.952 69.734 68.868 -0.144 0.000 1.061 172 T HN 0.169 nan 8.240 nan 0.000 0.518 173 Y N -0.339 119.685 120.300 -0.459 0.000 2.534 173 Y HA 0.646 5.195 4.550 -0.001 0.000 0.329 173 Y C 0.606 176.095 175.900 -0.685 0.000 1.154 173 Y CA -0.888 56.832 58.100 -0.633 0.000 1.192 173 Y CB 2.092 40.032 38.460 -0.866 0.000 1.275 173 Y HN 0.729 nan 8.280 nan 0.000 0.491 174 S N 1.637 117.239 115.700 -0.164 0.000 2.540 174 S HA 0.627 5.097 4.470 -0.001 0.000 0.275 174 S C -1.687 173.061 174.600 0.247 0.000 1.123 174 S CA -0.720 57.543 58.200 0.106 0.000 0.907 174 S CB 1.712 64.963 63.200 0.086 0.000 1.081 174 S HN 0.556 nan 8.310 nan 0.000 0.476 175 L N 2.734 124.207 121.223 0.416 0.000 2.381 175 L HA 0.761 5.100 4.340 -0.001 0.000 0.268 175 L C -0.622 176.367 176.870 0.199 0.000 0.997 175 L CA -0.284 54.732 54.840 0.293 0.000 0.818 175 L CB 1.923 44.180 42.059 0.329 0.000 1.310 175 L HN 0.781 nan 8.230 nan 0.000 0.416 176 S N 1.972 117.768 115.700 0.161 0.000 2.498 176 S HA 0.573 5.043 4.470 -0.001 0.000 0.317 176 S C -0.579 174.130 174.600 0.181 0.000 1.090 176 S CA -0.588 57.709 58.200 0.161 0.000 1.089 176 S CB 1.658 64.936 63.200 0.130 0.000 0.997 176 S HN 0.550 nan 8.310 nan 0.000 0.470 177 S N 2.462 118.304 115.700 0.237 0.000 2.437 177 S HA 0.721 5.191 4.470 -0.001 0.000 0.305 177 S C -0.607 174.310 174.600 0.528 0.000 1.109 177 S CA -0.338 58.084 58.200 0.370 0.000 1.099 177 S CB 0.762 64.178 63.200 0.361 0.000 1.004 177 S HN 0.843 nan 8.310 nan 0.000 0.475 178 T N 4.534 119.299 114.554 0.351 0.000 2.876 178 T HA 0.529 4.878 4.350 -0.001 0.000 0.289 178 T C -1.338 173.272 174.700 -0.151 0.000 1.014 178 T CA -0.483 61.703 62.100 0.143 0.000 0.986 178 T CB 1.389 70.300 68.868 0.072 0.000 1.021 178 T HN 0.455 nan 8.240 nan 0.000 0.458 179 L N 2.550 123.530 121.223 -0.404 0.000 2.313 179 L HA 0.512 4.851 4.340 -0.001 0.000 0.283 179 L C 0.023 176.725 176.870 -0.281 0.000 1.013 179 L CA -0.088 54.428 54.840 -0.539 0.000 0.816 179 L CB 1.576 43.069 42.059 -0.945 0.000 1.236 179 L HN 0.641 nan 8.230 nan 0.000 0.419 180 T N 5.863 120.298 114.554 -0.198 0.000 2.737 180 T HA 0.568 4.917 4.350 -0.001 0.000 0.296 180 T C -0.689 173.956 174.700 -0.093 0.000 0.922 180 T CA 0.113 62.143 62.100 -0.117 0.000 1.079 180 T CB 0.107 68.928 68.868 -0.078 0.000 0.892 180 T HN 0.337 nan 8.240 nan 0.000 0.514 181 L N 3.477 124.657 121.223 -0.070 0.000 2.549 181 L HA 0.446 4.786 4.340 -0.001 0.000 0.259 181 L C -0.031 176.843 176.870 0.007 0.000 0.934 181 L CA -0.466 54.366 54.840 -0.013 0.000 0.865 181 L CB 2.333 44.395 42.059 0.006 0.000 1.352 181 L HN 0.703 nan 8.230 nan 0.000 0.410 182 S N 1.818 117.550 115.700 0.053 0.000 2.632 182 S HA 0.348 4.817 4.470 -0.001 0.000 0.271 182 S C 0.980 175.652 174.600 0.119 0.000 1.260 182 S CA -0.402 57.835 58.200 0.060 0.000 1.010 182 S CB 1.374 64.606 63.200 0.054 0.000 0.965 182 S HN 0.718 nan 8.310 nan 0.000 0.534 183 K N 0.929 121.394 120.400 0.108 0.000 2.160 183 K HA -0.181 4.138 4.320 -0.001 0.000 0.206 183 K C 2.013 178.704 176.600 0.152 0.000 1.047 183 K CA 1.338 57.722 56.287 0.162 0.000 0.930 183 K CB -0.816 31.748 32.500 0.107 0.000 0.720 183 K HN 0.758 nan 8.250 nan 0.000 0.450 184 A N 1.904 124.787 122.820 0.104 0.000 1.827 184 A HA -0.242 4.078 4.320 -0.001 0.000 0.215 184 A C 1.882 179.531 177.584 0.109 0.000 1.212 184 A CA 2.058 54.142 52.037 0.080 0.000 0.624 184 A CB -1.084 17.951 19.000 0.058 0.000 0.853 184 A HN 0.391 nan 8.150 nan 0.000 0.450 185 D N -1.995 118.490 120.400 0.142 0.000 2.158 185 D HA -0.184 4.455 4.640 -0.001 0.000 0.197 185 D C 1.691 178.203 176.300 0.353 0.000 0.995 185 D CA 1.814 55.941 54.000 0.213 0.000 0.846 185 D CB -0.313 40.613 40.800 0.210 0.000 0.941 185 D HN 0.567 nan 8.370 nan 0.000 0.456 186 Y N 1.699 122.120 120.300 0.201 0.000 2.163 186 Y HA -0.097 4.453 4.550 -0.001 0.000 0.288 186 Y C 1.743 177.791 175.900 0.247 0.000 1.136 186 Y CA 1.458 59.712 58.100 0.257 0.000 1.147 186 Y CB -0.242 38.286 38.460 0.113 0.000 0.987 186 Y HN -0.068 nan 8.280 nan 0.000 0.509 187 E N 0.141 120.318 120.200 -0.038 0.000 2.512 187 E HA -0.088 4.262 4.350 -0.001 0.000 0.195 187 E C 1.657 178.194 176.600 -0.105 0.000 1.083 187 E CA 0.326 56.623 56.400 -0.172 0.000 0.873 187 E CB 0.064 29.715 29.700 -0.082 0.000 0.897 187 E HN 0.478 nan 8.360 nan 0.000 0.514 188 K N 0.033 120.375 120.400 -0.095 0.000 2.168 188 K HA -0.010 4.309 4.320 -0.001 0.000 0.201 188 K C 0.246 176.668 176.600 -0.296 0.000 1.049 188 K CA 0.649 56.794 56.287 -0.237 0.000 0.974 188 K CB 0.206 32.483 32.500 -0.373 0.000 0.792 188 K HN 0.059 nan 8.250 nan 0.000 0.463 189 H N -0.620 118.455 119.070 0.008 0.000 2.488 189 H HA 0.249 4.805 4.556 -0.001 0.000 0.347 189 H C 0.275 175.602 175.328 -0.001 0.000 1.174 189 H CA -0.571 55.446 56.048 -0.051 0.000 1.307 189 H CB 1.908 31.574 29.762 -0.160 0.000 1.517 189 H HN -0.020 nan 8.280 nan 0.000 0.554 190 K N 0.618 121.039 120.400 0.035 0.000 2.325 190 K HA 0.199 4.518 4.320 -0.001 0.000 0.203 190 K C -0.452 176.150 176.600 0.004 0.000 1.128 190 K CA 0.237 56.559 56.287 0.058 0.000 0.931 190 K CB 0.489 32.999 32.500 0.017 0.000 1.125 190 K HN 0.363 nan 8.250 nan 0.000 0.487 191 V N 3.048 122.854 119.914 -0.180 0.000 2.427 191 V HA 0.211 4.330 4.120 -0.001 0.000 0.268 191 V C -1.063 174.747 176.094 -0.474 0.000 1.046 191 V CA -0.163 62.003 62.300 -0.225 0.000 0.970 191 V CB 0.204 31.931 31.823 -0.161 0.000 1.001 191 V HN 0.153 nan 8.190 nan 0.000 0.476 192 Y N 3.337 123.431 120.300 -0.343 0.000 2.327 192 Y HA 0.693 5.242 4.550 -0.001 0.000 0.325 192 Y C 0.249 175.987 175.900 -0.270 0.000 0.999 192 Y CA -0.423 57.442 58.100 -0.393 0.000 1.195 192 Y CB 1.923 39.842 38.460 -0.903 0.000 1.132 192 Y HN 0.679 nan 8.280 nan 0.000 0.455 193 A N 1.944 124.797 122.820 0.055 0.000 2.365 193 A HA 0.673 4.993 4.320 -0.001 0.000 0.318 193 A C -1.290 176.277 177.584 -0.028 0.000 1.091 193 A CA -0.672 51.374 52.037 0.016 0.000 0.763 193 A CB 1.049 20.028 19.000 -0.034 0.000 1.248 193 A HN 0.817 nan 8.150 nan 0.000 0.442 194 c N 2.242 120.740 118.600 -0.169 0.000 2.271 194 c HA 0.630 5.200 4.570 -0.001 0.000 0.323 194 c C -0.088 173.831 174.090 -0.284 0.000 1.245 194 c CA -0.340 55.730 56.329 -0.432 0.000 1.548 194 c CB -0.532 41.691 42.510 -0.478 0.000 2.214 194 c HN 0.874 nan 8.230 nan 0.000 0.477 195 E N 4.237 124.268 120.200 -0.281 0.000 2.171 195 E HA 0.642 4.992 4.350 -0.001 0.000 0.271 195 E C -1.496 174.985 176.600 -0.198 0.000 0.916 195 E CA -0.318 55.969 56.400 -0.188 0.000 0.774 195 E CB 1.721 31.345 29.700 -0.126 0.000 1.128 195 E HN 0.568 nan 8.360 nan 0.000 0.403 196 V N 3.537 123.353 119.914 -0.163 0.000 2.531 196 V HA 0.299 4.419 4.120 -0.001 0.000 0.301 196 V C -0.194 175.836 176.094 -0.106 0.000 1.034 196 V CA -0.736 61.468 62.300 -0.160 0.000 0.865 196 V CB 1.941 33.645 31.823 -0.198 0.000 0.995 196 V HN 0.831 nan 8.190 nan 0.000 0.424 197 T N 1.239 115.743 114.554 -0.083 0.000 2.758 197 T HA 0.733 5.083 4.350 -0.001 0.000 0.285 197 T C -0.818 173.884 174.700 0.004 0.000 0.981 197 T CA -0.524 61.551 62.100 -0.043 0.000 0.965 197 T CB 1.046 69.889 68.868 -0.042 0.000 0.927 197 T HN 0.789 nan 8.240 nan 0.000 0.448 198 H N 1.266 120.273 119.070 -0.106 0.000 2.894 198 H HA 0.344 4.899 4.556 -0.001 0.000 0.367 198 H C 0.820 176.121 175.328 -0.045 0.000 1.144 198 H CA -0.653 55.337 56.048 -0.097 0.000 1.180 198 H CB 2.363 32.036 29.762 -0.149 0.000 1.758 198 H HN 0.674 nan 8.280 nan 0.000 0.541 199 Q N 2.501 121.923 119.800 -0.630 0.000 2.308 199 Q HA -0.110 4.230 4.340 -0.001 0.000 0.209 199 Q C 1.167 177.014 176.000 -0.257 0.000 0.985 199 Q CA 1.806 57.367 55.803 -0.402 0.000 0.881 199 Q CB -0.128 28.382 28.738 -0.379 0.000 0.917 199 Q HN 0.931 nan 8.270 nan 0.000 0.443 200 G N -0.126 108.535 108.800 -0.231 0.000 2.777 200 G HA2 0.115 4.074 3.960 -0.001 0.000 0.211 200 G HA3 0.115 4.074 3.960 -0.001 0.000 0.211 200 G C 0.392 175.344 174.900 0.087 0.000 1.149 200 G CA -0.230 44.921 45.100 0.085 0.000 0.785 200 G HN 0.147 nan 8.290 nan 0.000 0.536 201 L N 1.313 122.574 121.223 0.064 0.000 2.334 201 L HA 0.264 4.603 4.340 -0.001 0.000 0.277 201 L C 1.895 178.765 176.870 0.000 0.000 1.075 201 L CA -0.446 54.413 54.840 0.031 0.000 0.804 201 L CB 1.829 43.903 42.059 0.024 0.000 1.174 201 L HN 0.145 nan 8.230 nan 0.000 0.438 202 S N 0.433 116.132 115.700 -0.003 0.000 2.383 202 S HA -0.052 4.418 4.470 -0.001 0.000 0.227 202 S C 0.667 175.258 174.600 -0.016 0.000 1.026 202 S CA 0.609 58.803 58.200 -0.010 0.000 0.981 202 S CB -0.220 62.975 63.200 -0.008 0.000 0.818 202 S HN 0.740 nan 8.310 nan 0.000 0.472 203 S N 0.657 116.346 115.700 -0.018 0.000 2.541 203 S HA 0.622 5.092 4.470 -0.001 0.000 0.271 203 S C -3.425 171.157 174.600 -0.029 0.000 1.133 203 S CA -1.691 56.495 58.200 -0.024 0.000 0.876 203 S CB 1.138 64.324 63.200 -0.024 0.000 1.105 203 S HN 0.097 nan 8.310 nan 0.000 0.470 204 P HA 0.102 nan 4.420 nan 0.000 0.263 204 P C -0.777 176.490 177.300 -0.055 0.000 1.168 204 P CA -0.045 63.028 63.100 -0.046 0.000 0.759 204 P CB 0.219 31.890 31.700 -0.048 0.000 0.782 205 V N 3.666 123.537 119.914 -0.070 0.000 2.715 205 V HA 0.442 4.562 4.120 -0.001 0.000 0.310 205 V C 0.323 176.358 176.094 -0.099 0.000 1.054 205 V CA -0.204 62.048 62.300 -0.080 0.000 0.928 205 V CB 2.311 34.084 31.823 -0.083 0.000 1.007 205 V HN 0.546 nan 8.190 nan 0.000 0.437 206 T N 4.789 119.288 114.554 -0.091 0.000 2.812 206 T HA 0.504 4.854 4.350 -0.001 0.000 0.282 206 T C -0.787 173.860 174.700 -0.087 0.000 0.990 206 T CA -0.804 61.239 62.100 -0.094 0.000 0.960 206 T CB 1.040 69.864 68.868 -0.074 0.000 0.948 206 T HN 0.461 nan 8.240 nan 0.000 0.438 207 K N 2.730 123.075 120.400 -0.092 0.000 2.413 207 K HA 0.671 4.991 4.320 -0.001 0.000 0.257 207 K C -0.506 176.093 176.600 -0.002 0.000 0.946 207 K CA -0.712 55.538 56.287 -0.062 0.000 0.823 207 K CB 2.035 34.475 32.500 -0.099 0.000 1.109 207 K HN 0.771 nan 8.250 nan 0.000 0.427 208 S N 1.727 117.452 115.700 0.042 0.000 2.661 208 S HA 0.846 5.316 4.470 -0.001 0.000 0.285 208 S C -0.603 174.117 174.600 0.199 0.000 1.138 208 S CA -0.852 57.398 58.200 0.083 0.000 0.855 208 S CB 1.332 64.531 63.200 -0.001 0.000 1.136 208 S HN 0.527 nan 8.310 nan 0.000 0.484 209 F N -1.083 118.944 119.950 0.128 0.000 2.692 209 F HA 0.768 5.294 4.527 -0.001 0.000 0.320 209 F C -1.261 174.650 175.800 0.186 0.000 1.123 209 F CA -1.022 57.054 58.000 0.126 0.000 0.961 209 F CB 1.066 40.135 39.000 0.113 0.000 1.383 209 F HN 0.548 nan 8.300 nan 0.000 0.483 210 N N 0.555 119.471 118.700 0.360 0.000 2.265 210 N HA 0.317 5.056 4.740 -0.001 0.000 0.300 210 N C -1.512 174.249 175.510 0.418 0.000 1.148 210 N CA -0.886 52.327 53.050 0.272 0.000 0.772 210 N CB 2.718 41.291 38.487 0.144 0.000 1.434 210 N HN 0.646 nan 8.380 nan 0.000 0.481 211 R N 0.605 121.299 120.500 0.323 0.000 2.459 211 R HA 0.276 4.615 4.340 -0.001 0.000 0.301 211 R C 0.591 176.973 176.300 0.136 0.000 1.286 211 R CA 0.450 56.694 56.100 0.240 0.000 1.046 211 R CB -0.645 29.690 30.300 0.058 0.000 1.071 211 R HN 0.928 nan 8.270 nan 0.000 0.512 212 G N 2.496 111.381 108.800 0.142 0.000 3.751 212 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.216 212 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.216 212 G C -0.115 174.832 174.900 0.079 0.000 0.911 212 G CA -0.627 44.526 45.100 0.088 0.000 0.869 212 G HN 0.480 nan 8.290 nan 0.000 0.462 213 E N 0.000 120.258 120.200 0.096 0.000 2.725 213 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 213 E CA 0.000 56.444 56.400 0.073 0.000 0.976 213 E CB 0.000 29.752 29.700 0.087 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440