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 2gp5_1_B DATA FIRST_RESID 10 DATA SEQUENCE PSARIMTFYP TMEEFRNFSR YIAYIESQGA HRAGLAKVVP PKEWKPRASY DATA SEQUENCE DDIDDLVIPA PIQQLVTGQS GLFTQYNIQK KAMTVREFRK IANSDKYCTP DATA SEQUENCE RYSEFEELER KYWKNLTFNP PIYGADVNGT LYEKHVDEWN IGRLRTILDL DATA SEQUENCE VEKESGITIE GVNTPYLYFG MWKTSFAWHT EDMDLYSINY LHFGEPKSWY DATA SEQUENCE SVPPEHGKRL ERLAKGFFPG SAQSCEAFLR HKMTLISPLM LKKYGIPFDK DATA SEQUENCE VTQEAGEFMI TFPYGYHAGF NHGFNCAEST NFATRRWIEY GKQAVLCSCR DATA SEQUENCE KDMVKISMDV FVRKFQPERY KLWKAGKDNT VIDHTLP 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 10 P HA 0.000 nan 4.420 nan 0.000 0.216 10 P C 0.000 177.288 177.300 -0.020 0.000 1.155 10 P CA 0.000 63.093 63.100 -0.012 0.000 0.800 10 P CB 0.000 31.700 31.700 -0.001 0.000 0.726 11 S N -1.115 114.571 115.700 -0.024 0.000 2.556 11 S HA 0.392 4.862 4.470 0.000 0.000 0.216 11 S C 1.063 175.628 174.600 -0.058 0.000 0.970 11 S CA 0.629 58.805 58.200 -0.040 0.000 0.912 11 S CB -0.635 62.539 63.200 -0.043 0.000 0.790 11 S HN 0.665 nan 8.310 nan 0.000 0.504 12 A N 1.644 124.439 122.820 -0.042 0.000 2.734 12 A HA 0.424 4.744 4.320 0.000 0.000 0.279 12 A C 0.535 178.107 177.584 -0.021 0.000 1.386 12 A CA -0.473 51.536 52.037 -0.046 0.000 0.987 12 A CB -0.115 18.881 19.000 -0.008 0.000 1.041 12 A HN 0.404 nan 8.150 nan 0.000 0.569 13 R N -0.432 120.052 120.500 -0.028 0.000 2.598 13 R HA 0.493 4.833 4.340 0.000 0.000 0.279 13 R C -0.552 175.740 176.300 -0.012 0.000 0.984 13 R CA -0.842 55.251 56.100 -0.013 0.000 0.999 13 R CB 1.256 31.543 30.300 -0.022 0.000 1.114 13 R HN 0.355 nan 8.270 nan 0.000 0.493 14 I N 3.517 124.093 120.570 0.011 0.000 2.752 14 I HA -0.115 4.055 4.170 0.000 0.000 0.286 14 I C 0.560 176.667 176.117 -0.016 0.000 1.180 14 I CA 1.052 62.361 61.300 0.016 0.000 1.404 14 I CB 0.076 38.090 38.000 0.024 0.000 1.389 14 I HN 0.326 nan 8.210 nan 0.000 0.549 15 M N 5.507 125.105 119.600 -0.005 0.000 2.444 15 M HA 0.417 4.897 4.480 0.000 0.000 0.319 15 M C -0.122 176.100 176.300 -0.130 0.000 1.183 15 M CA -0.309 54.921 55.300 -0.115 0.000 1.032 15 M CB 1.728 34.239 32.600 -0.149 0.000 1.569 15 M HN 0.427 nan 8.290 nan 0.000 0.468 16 T N 1.539 115.893 114.554 -0.333 0.000 2.861 16 T HA 0.705 5.055 4.350 0.000 0.000 0.287 16 T C -1.252 173.198 174.700 -0.417 0.000 1.003 16 T CA -0.460 61.520 62.100 -0.201 0.000 0.977 16 T CB 0.846 69.673 68.868 -0.068 0.000 0.996 16 T HN 0.285 nan 8.240 nan 0.000 0.448 17 F N 1.355 121.323 119.950 0.029 0.000 2.561 17 F HA 0.577 5.105 4.527 0.000 0.000 0.321 17 F C -0.715 175.069 175.800 -0.026 0.000 1.065 17 F CA -1.158 56.943 58.000 0.169 0.000 0.934 17 F CB 1.520 40.684 39.000 0.273 0.000 1.215 17 F HN 0.490 nan 8.300 nan 0.000 0.471 18 Y N 2.349 122.825 120.300 0.294 0.000 2.748 18 Y HA 0.336 4.886 4.550 0.000 0.000 0.359 18 Y C -2.261 173.690 175.900 0.085 0.000 1.030 18 Y CA -2.636 55.534 58.100 0.116 0.000 1.169 18 Y CB -0.062 38.427 38.460 0.049 0.000 1.127 18 Y HN 0.276 nan 8.280 nan 0.000 0.644 19 P HA 0.108 nan 4.420 nan 0.000 0.272 19 P C 0.028 177.230 177.300 -0.163 0.000 1.230 19 P CA -0.152 62.867 63.100 -0.134 0.000 0.788 19 P CB 1.409 32.698 31.700 -0.685 0.000 0.949 20 T N -1.431 113.048 114.554 -0.125 0.000 2.922 20 T HA 0.209 4.560 4.350 0.000 0.000 0.285 20 T C 1.272 175.908 174.700 -0.106 0.000 1.005 20 T CA -0.739 61.305 62.100 -0.093 0.000 1.061 20 T CB 0.679 69.520 68.868 -0.045 0.000 1.007 20 T HN 0.244 nan 8.240 nan 0.000 0.502 21 M N 0.778 120.332 119.600 -0.077 0.000 2.255 21 M HA -0.126 4.354 4.480 0.000 0.000 0.259 21 M C 1.999 178.319 176.300 0.032 0.000 1.071 21 M CA 1.595 56.890 55.300 -0.007 0.000 1.074 21 M CB -0.947 31.669 32.600 0.027 0.000 1.384 21 M HN 0.782 nan 8.290 nan 0.000 0.415 22 E N 0.223 120.420 120.200 -0.005 0.000 2.017 22 E HA -0.206 4.144 4.350 0.000 0.000 0.193 22 E C 1.884 178.467 176.600 -0.028 0.000 0.997 22 E CA 1.961 58.356 56.400 -0.009 0.000 0.804 22 E CB -0.299 29.391 29.700 -0.018 0.000 0.757 22 E HN 0.715 nan 8.360 nan 0.000 0.448 23 E N -0.247 119.909 120.200 -0.073 0.000 2.208 23 E HA -0.132 4.219 4.350 0.000 0.000 0.193 23 E C 1.857 178.350 176.600 -0.179 0.000 0.988 23 E CA 0.355 56.684 56.400 -0.119 0.000 0.828 23 E CB -0.253 29.343 29.700 -0.173 0.000 0.763 23 E HN 0.133 nan 8.360 nan 0.000 0.478 24 F N 2.027 121.745 119.950 -0.386 0.000 2.451 24 F HA 0.010 4.537 4.527 0.000 0.000 0.299 24 F C 2.199 177.926 175.800 -0.122 0.000 1.101 24 F CA 0.798 58.535 58.000 -0.438 0.000 1.436 24 F CB 0.082 38.714 39.000 -0.613 0.000 1.074 24 F HN -0.220 nan 8.300 nan 0.000 0.553 25 R N 0.305 120.770 120.500 -0.057 0.000 2.075 25 R HA -0.110 4.230 4.340 0.000 0.000 0.232 25 R C 0.564 176.837 176.300 -0.046 0.000 1.126 25 R CA 0.929 57.002 56.100 -0.044 0.000 0.963 25 R CB -0.290 30.017 30.300 0.012 0.000 0.858 25 R HN 0.072 nan 8.270 nan 0.000 0.435 26 N N 0.640 119.322 118.700 -0.030 0.000 2.500 26 N HA -0.048 4.692 4.740 0.000 0.000 0.236 26 N C 0.148 175.622 175.510 -0.059 0.000 1.022 26 N CA -0.068 52.959 53.050 -0.038 0.000 0.935 26 N CB 0.670 39.139 38.487 -0.030 0.000 1.147 26 N HN 0.034 nan 8.380 nan 0.000 0.512 27 F N 3.824 123.572 119.950 -0.336 0.000 2.046 27 F HA -0.249 4.279 4.527 0.001 0.000 0.297 27 F C 2.440 177.943 175.800 -0.496 0.000 1.123 27 F CA 2.252 59.860 58.000 -0.654 0.000 1.199 27 F CB -0.471 37.924 39.000 -1.008 0.000 0.972 27 F HN 0.581 nan 8.300 nan 0.000 0.474 28 S N 0.575 116.022 115.700 -0.422 0.000 2.383 28 S HA -0.290 4.181 4.470 0.000 0.000 0.229 28 S C 2.272 176.682 174.600 -0.317 0.000 1.030 28 S CA 1.307 59.255 58.200 -0.422 0.000 1.002 28 S CB -0.941 62.144 63.200 -0.192 0.000 0.829 28 S HN 0.567 nan 8.310 nan 0.000 0.467 29 R N -0.334 120.058 120.500 -0.181 0.000 2.073 29 R HA -0.136 4.204 4.340 0.000 0.000 0.234 29 R C 2.275 178.561 176.300 -0.023 0.000 1.134 29 R CA 1.550 57.606 56.100 -0.074 0.000 0.952 29 R CB -0.561 29.727 30.300 -0.019 0.000 0.850 29 R HN 0.505 nan 8.270 nan 0.000 0.433 30 Y N 1.018 121.205 120.300 -0.189 0.000 2.242 30 Y HA -0.158 4.392 4.550 0.000 0.000 0.291 30 Y C 2.044 177.838 175.900 -0.177 0.000 1.137 30 Y CA 1.020 59.066 58.100 -0.090 0.000 1.181 30 Y CB -0.036 38.436 38.460 0.020 0.000 0.989 30 Y HN 0.058 nan 8.280 nan 0.000 0.527 31 I N -0.231 120.085 120.570 -0.424 0.000 2.179 31 I HA -0.287 3.883 4.170 0.000 0.000 0.242 31 I C 2.607 178.571 176.117 -0.256 0.000 1.088 31 I CA 1.560 62.598 61.300 -0.436 0.000 1.357 31 I CB -1.892 35.744 38.000 -0.606 0.000 1.051 31 I HN 0.238 nan 8.210 nan 0.000 0.409 32 A N -0.095 122.604 122.820 -0.202 0.000 1.972 32 A HA -0.275 4.045 4.320 0.000 0.000 0.219 32 A C 2.350 179.866 177.584 -0.113 0.000 1.169 32 A CA 1.447 53.412 52.037 -0.120 0.000 0.635 32 A CB -1.041 17.912 19.000 -0.079 0.000 0.810 32 A HN 0.494 nan 8.150 nan 0.000 0.446 33 Y N 1.558 121.711 120.300 -0.245 0.000 2.145 33 Y HA -0.195 4.355 4.550 0.000 0.000 0.286 33 Y C 2.046 177.739 175.900 -0.344 0.000 1.145 33 Y CA 1.729 59.675 58.100 -0.256 0.000 1.148 33 Y CB -0.419 37.878 38.460 -0.272 0.000 0.981 33 Y HN 0.424 nan 8.280 nan 0.000 0.507 34 I N -1.811 118.250 120.570 -0.848 0.000 2.493 34 I HA -0.148 4.023 4.170 0.000 0.000 0.254 34 I C 1.734 177.581 176.117 -0.449 0.000 1.160 34 I CA 1.701 62.404 61.300 -0.995 0.000 1.445 34 I CB -0.614 36.650 38.000 -1.228 0.000 1.086 34 I HN 0.199 nan 8.210 nan 0.000 0.433 35 E N 1.959 122.004 120.200 -0.258 0.000 2.150 35 E HA -0.155 4.195 4.350 0.000 0.000 0.193 35 E C 2.404 178.953 176.600 -0.084 0.000 0.985 35 E CA 1.603 57.941 56.400 -0.103 0.000 0.814 35 E CB -0.113 29.475 29.700 -0.187 0.000 0.752 35 E HN 0.747 nan 8.360 nan 0.000 0.466 36 S N 0.744 116.337 115.700 -0.178 0.000 2.474 36 S HA -0.089 4.381 4.470 0.000 0.000 0.235 36 S C 1.686 176.215 174.600 -0.119 0.000 0.997 36 S CA 0.593 58.723 58.200 -0.117 0.000 0.949 36 S CB 0.094 63.236 63.200 -0.096 0.000 0.766 36 S HN 0.093 nan 8.310 nan 0.000 0.517 37 Q N 0.546 120.224 119.800 -0.202 0.000 2.360 37 Q HA 0.294 4.634 4.340 0.000 0.000 0.202 37 Q C 1.385 177.373 176.000 -0.020 0.000 0.915 37 Q CA 0.609 56.349 55.803 -0.105 0.000 0.943 37 Q CB 0.103 28.791 28.738 -0.084 0.000 1.064 37 Q HN 0.784 nan 8.270 nan 0.000 0.511 38 G N 0.668 109.463 108.800 -0.009 0.000 2.143 38 G HA2 -0.359 3.601 3.960 0.000 0.000 0.249 38 G HA3 -0.359 3.601 3.960 0.000 0.000 0.249 38 G C 1.032 175.796 174.900 -0.226 0.000 0.981 38 G CA 0.600 45.639 45.100 -0.102 0.000 0.665 38 G HN 0.474 nan 8.290 nan 0.000 0.528 39 A N 0.739 123.508 122.820 -0.085 0.000 1.978 39 A HA -0.070 4.250 4.320 0.000 0.000 0.220 39 A C 2.065 179.281 177.584 -0.613 0.000 1.170 39 A CA 2.255 54.214 52.037 -0.130 0.000 0.636 39 A CB -0.754 18.303 19.000 0.095 0.000 0.810 39 A HN 1.273 nan 8.150 nan 0.000 0.448 40 H N -0.700 117.752 119.070 -1.030 0.000 2.489 40 H HA -0.033 4.523 4.556 0.000 0.000 0.293 40 H C 1.680 176.646 175.328 -0.603 0.000 1.066 40 H CA 1.181 56.330 56.048 -1.499 0.000 1.305 40 H CB -0.475 28.723 29.762 -0.940 0.000 1.386 40 H HN 0.355 nan 8.280 nan 0.000 0.551 41 R N 1.273 121.237 120.500 -0.893 0.000 2.103 41 R HA -0.047 4.294 4.340 0.000 0.000 0.242 41 R C 2.469 178.636 176.300 -0.223 0.000 1.142 41 R CA 1.418 57.224 56.100 -0.489 0.000 0.960 41 R CB -0.989 29.073 30.300 -0.397 0.000 0.858 41 R HN 0.515 nan 8.270 nan 0.000 0.439 42 A N -0.489 122.220 122.820 -0.185 0.000 2.168 42 A HA 0.184 4.504 4.320 0.000 0.000 0.215 42 A C 1.705 179.320 177.584 0.052 0.000 1.152 42 A CA 1.392 53.412 52.037 -0.029 0.000 0.716 42 A CB -0.217 18.783 19.000 -0.001 0.000 0.794 42 A HN 0.484 nan 8.150 nan 0.000 0.465 43 G N -2.003 106.808 108.800 0.018 0.000 2.253 43 G HA2 -0.219 3.742 3.960 0.000 0.000 0.251 43 G HA3 -0.219 3.742 3.960 0.000 0.000 0.251 43 G C 0.110 175.212 174.900 0.338 0.000 0.998 43 G CA 0.491 45.695 45.100 0.174 0.000 0.621 43 G HN 0.757 nan 8.290 nan 0.000 0.524 44 L N 0.039 121.430 121.223 0.279 0.000 2.434 44 L HA 0.774 5.115 4.340 0.000 0.000 0.260 44 L C -0.626 176.391 176.870 0.245 0.000 0.983 44 L CA -0.356 54.608 54.840 0.207 0.000 0.820 44 L CB 2.147 44.245 42.059 0.065 0.000 1.361 44 L HN 0.777 nan 8.230 nan 0.000 0.410 45 A N 3.351 126.308 122.820 0.228 0.000 2.574 45 A HA 0.578 4.898 4.320 0.000 0.000 0.297 45 A C -1.751 175.906 177.584 0.122 0.000 1.062 45 A CA -0.665 51.527 52.037 0.259 0.000 0.686 45 A CB 2.224 21.532 19.000 0.513 0.000 1.285 45 A HN 0.602 nan 8.150 nan 0.000 0.403 46 K N 1.291 121.766 120.400 0.126 0.000 2.164 46 K HA 0.721 5.041 4.320 0.000 0.000 0.258 46 K C -1.677 175.030 176.600 0.179 0.000 0.951 46 K CA -0.424 55.900 56.287 0.061 0.000 0.844 46 K CB 1.710 34.179 32.500 -0.052 0.000 1.099 46 K HN 0.452 nan 8.250 nan 0.000 0.435 47 V N 4.403 124.421 119.914 0.173 0.000 2.443 47 V HA 0.241 4.361 4.120 0.000 0.000 0.293 47 V C -0.713 175.389 176.094 0.015 0.000 1.021 47 V CA -0.962 61.437 62.300 0.165 0.000 0.848 47 V CB 1.734 33.718 31.823 0.268 0.000 0.998 47 V HN 0.561 nan 8.190 nan 0.000 0.424 48 V N 8.081 127.857 119.914 -0.231 0.000 2.406 48 V HA 0.343 4.463 4.120 0.000 0.000 0.272 48 V C -2.137 173.769 176.094 -0.313 0.000 1.043 48 V CA -1.821 60.307 62.300 -0.287 0.000 0.915 48 V CB 1.522 32.986 31.823 -0.598 0.000 0.988 48 V HN 0.714 nan 8.190 nan 0.000 0.466 49 P HA 0.221 nan 4.420 nan 0.000 0.272 49 P C -2.561 174.439 177.300 -0.501 0.000 1.223 49 P CA -1.520 61.131 63.100 -0.748 0.000 0.784 49 P CB -0.204 31.210 31.700 -0.476 0.000 0.923 50 P HA -0.030 nan 4.420 nan 0.000 0.267 50 P C 0.783 178.026 177.300 -0.095 0.000 1.205 50 P CA 0.009 62.935 63.100 -0.290 0.000 0.765 50 P CB 0.684 32.200 31.700 -0.307 0.000 0.828 51 K N 3.221 123.610 120.400 -0.019 0.000 2.097 51 K HA -0.245 4.075 4.320 0.000 0.000 0.214 51 K C 0.583 177.219 176.600 0.061 0.000 1.052 51 K CA 2.085 58.393 56.287 0.034 0.000 0.932 51 K CB -0.834 31.685 32.500 0.031 0.000 0.716 51 K HN 0.393 nan 8.250 nan 0.000 0.455 52 E N -0.038 120.196 120.200 0.057 0.000 2.330 52 E HA 0.068 4.418 4.350 0.000 0.000 0.210 52 E C -0.869 175.813 176.600 0.137 0.000 1.256 52 E CA -0.054 56.389 56.400 0.072 0.000 1.346 52 E CB -0.574 29.158 29.700 0.054 0.000 1.308 52 E HN 0.459 nan 8.360 nan 0.000 0.441 53 W N 1.394 122.658 121.300 -0.060 0.000 2.739 53 W HA 0.520 5.180 4.660 0.001 0.000 0.331 53 W C -1.125 175.387 176.519 -0.012 0.000 1.049 53 W CA -0.855 56.463 57.345 -0.044 0.000 1.234 53 W CB 1.372 30.748 29.460 -0.140 0.000 1.404 53 W HN -0.323 nan 8.180 nan 0.000 0.477 54 K N 6.570 126.484 120.400 -0.809 0.000 2.513 54 K HA 0.277 4.597 4.320 0.000 0.000 0.251 54 K C -2.090 173.818 176.600 -1.154 0.000 0.939 54 K CA -1.536 54.284 56.287 -0.778 0.000 0.793 54 K CB 2.752 35.050 32.500 -0.336 0.000 1.241 54 K HN 0.306 nan 8.250 nan 0.000 0.431 55 P HA -0.002 nan 4.420 nan 0.000 0.230 55 P C -0.104 176.859 177.300 -0.561 0.000 1.168 55 P CA 0.533 63.033 63.100 -0.999 0.000 0.793 55 P CB 1.081 32.000 31.700 -1.302 0.000 0.851 56 R N -1.426 118.813 120.500 -0.434 0.000 2.698 56 R HA 0.613 4.953 4.340 0.000 0.000 0.275 56 R C 0.652 176.732 176.300 -0.368 0.000 1.001 56 R CA -0.244 55.623 56.100 -0.388 0.000 0.896 56 R CB 1.193 31.171 30.300 -0.538 0.000 1.218 56 R HN -0.230 nan 8.270 nan 0.000 0.462 57 A N 1.782 124.443 122.820 -0.266 0.000 1.855 57 A HA 0.046 4.367 4.320 0.000 0.000 0.215 57 A C 0.445 177.883 177.584 -0.245 0.000 1.191 57 A CA 1.614 53.533 52.037 -0.196 0.000 0.613 57 A CB -0.348 18.580 19.000 -0.120 0.000 0.829 57 A HN 0.825 nan 8.150 nan 0.000 0.442 58 S N -3.293 112.207 115.700 -0.333 0.000 2.537 58 S HA 0.568 5.039 4.470 0.000 0.000 0.271 58 S C -0.957 173.405 174.600 -0.397 0.000 1.148 58 S CA -0.595 57.425 58.200 -0.300 0.000 0.868 58 S CB 0.443 63.567 63.200 -0.126 0.000 1.115 58 S HN 0.262 nan 8.310 nan 0.000 0.461 59 Y N 1.362 121.626 120.300 -0.060 0.000 2.867 59 Y HA 0.344 4.895 4.550 0.000 0.000 0.351 59 Y C 0.778 176.619 175.900 -0.099 0.000 1.046 59 Y CA -0.684 57.373 58.100 -0.072 0.000 1.520 59 Y CB -0.031 38.345 38.460 -0.141 0.000 1.337 59 Y HN 0.651 nan 8.280 nan 0.000 0.525 60 D N -0.012 120.398 120.400 0.017 0.000 2.277 60 D HA -0.068 4.572 4.640 0.000 0.000 0.209 60 D C 0.151 176.465 176.300 0.025 0.000 0.970 60 D CA 0.764 54.769 54.000 0.010 0.000 0.874 60 D CB 0.077 40.872 40.800 -0.009 0.000 0.982 60 D HN 0.562 nan 8.370 nan 0.000 0.504 61 D N 1.014 121.427 120.400 0.023 0.000 2.896 61 D HA 0.125 4.766 4.640 0.000 0.000 0.240 61 D C 1.242 177.577 176.300 0.059 0.000 1.193 61 D CA -0.171 53.846 54.000 0.028 0.000 0.983 61 D CB -0.623 40.182 40.800 0.009 0.000 1.074 61 D HN 0.382 nan 8.370 nan 0.000 0.496 62 I N -4.904 115.716 120.570 0.083 0.000 4.661 62 I HA 0.239 4.409 4.170 0.000 0.000 0.372 62 I C -0.019 176.152 176.117 0.091 0.000 1.209 62 I CA -0.366 61.001 61.300 0.112 0.000 1.313 62 I CB 0.522 38.647 38.000 0.208 0.000 1.949 62 I HN -0.288 nan 8.210 nan 0.000 0.651 63 D N 2.491 122.934 120.400 0.072 0.000 2.311 63 D HA -0.159 4.481 4.640 0.000 0.000 0.212 63 D C 1.002 177.312 176.300 0.018 0.000 0.972 63 D CA 1.571 55.601 54.000 0.050 0.000 0.887 63 D CB -0.095 40.728 40.800 0.037 0.000 0.915 63 D HN 0.522 nan 8.370 nan 0.000 0.497 64 D N -0.636 119.775 120.400 0.018 0.000 2.348 64 D HA 0.045 4.685 4.640 0.000 0.000 0.211 64 D C 0.401 176.697 176.300 -0.007 0.000 0.998 64 D CA -0.192 53.811 54.000 0.005 0.000 0.873 64 D CB 0.105 40.911 40.800 0.011 0.000 0.925 64 D HN 0.103 nan 8.370 nan 0.000 0.524 65 L N 1.361 122.580 121.223 -0.006 0.000 2.525 65 L HA 0.059 4.399 4.340 0.000 0.000 0.278 65 L C -0.442 176.380 176.870 -0.080 0.000 1.218 65 L CA 0.090 54.918 54.840 -0.020 0.000 0.878 65 L CB 0.634 42.702 42.059 0.015 0.000 1.127 65 L HN -0.216 nan 8.230 nan 0.000 0.492 66 V N 6.843 126.720 119.914 -0.062 0.000 2.481 66 V HA 0.337 4.458 4.120 0.000 0.000 0.286 66 V C 0.353 176.380 176.094 -0.112 0.000 1.042 66 V CA -0.399 61.853 62.300 -0.080 0.000 0.928 66 V CB 1.389 33.186 31.823 -0.044 0.000 0.986 66 V HN 0.594 nan 8.190 nan 0.000 0.462 67 I N 7.535 128.016 120.570 -0.149 0.000 2.361 67 I HA 0.257 4.427 4.170 0.000 0.000 0.282 67 I C -1.128 174.924 176.117 -0.108 0.000 1.075 67 I CA -1.576 59.624 61.300 -0.167 0.000 1.205 67 I CB 1.716 39.561 38.000 -0.258 0.000 1.406 67 I HN 0.518 nan 8.210 nan 0.000 0.481 68 P HA -0.160 nan 4.420 nan 0.000 0.215 68 P C 0.591 177.853 177.300 -0.063 0.000 1.153 68 P CA 1.123 64.185 63.100 -0.064 0.000 0.853 68 P CB 0.426 32.093 31.700 -0.056 0.000 0.788 69 A N 0.437 123.203 122.820 -0.090 0.000 3.218 69 A HA 0.445 4.766 4.320 0.000 0.000 0.321 69 A C -2.320 175.213 177.584 -0.085 0.000 1.012 69 A CA -1.622 50.368 52.037 -0.078 0.000 0.948 69 A CB -0.196 18.753 19.000 -0.085 0.000 1.050 69 A HN 0.119 nan 8.150 nan 0.000 0.492 70 P HA 0.288 nan 4.420 nan 0.000 0.268 70 P C -0.514 176.793 177.300 0.011 0.000 1.208 70 P CA 0.371 63.455 63.100 -0.027 0.000 0.777 70 P CB 1.107 32.825 31.700 0.030 0.000 0.875 71 I N 0.917 121.518 120.570 0.052 0.000 2.533 71 I HA 0.261 4.431 4.170 0.000 0.000 0.290 71 I C 0.288 176.472 176.117 0.112 0.000 1.056 71 I CA -0.827 60.516 61.300 0.073 0.000 1.057 71 I CB 2.375 40.413 38.000 0.063 0.000 1.240 71 I HN 0.326 nan 8.210 nan 0.000 0.423 72 Q N 5.811 125.661 119.800 0.083 0.000 2.256 72 Q HA 0.329 4.670 4.340 0.000 0.000 0.254 72 Q C -1.098 174.947 176.000 0.075 0.000 0.916 72 Q CA -0.555 55.290 55.803 0.069 0.000 0.932 72 Q CB 1.172 29.942 28.738 0.054 0.000 1.207 72 Q HN 0.518 nan 8.270 nan 0.000 0.426 73 Q N 4.143 123.979 119.800 0.059 0.000 2.430 73 Q HA 0.314 4.654 4.340 0.000 0.000 0.245 73 Q C -1.024 174.997 176.000 0.036 0.000 1.021 73 Q CA -0.289 55.545 55.803 0.052 0.000 0.867 73 Q CB 1.064 29.816 28.738 0.022 0.000 1.210 73 Q HN 0.560 nan 8.270 nan 0.000 0.487 74 L N 3.045 124.318 121.223 0.084 0.000 2.276 74 L HA 0.389 4.729 4.340 0.000 0.000 0.286 74 L C -0.628 176.317 176.870 0.126 0.000 1.061 74 L CA -0.626 54.264 54.840 0.084 0.000 0.807 74 L CB 1.310 43.424 42.059 0.091 0.000 1.177 74 L HN 0.311 nan 8.230 nan 0.000 0.429 75 V N 2.350 122.290 119.914 0.043 0.000 2.448 75 V HA 0.511 4.631 4.120 0.000 0.000 0.295 75 V C 0.009 176.157 176.094 0.090 0.000 1.025 75 V CA -0.530 61.799 62.300 0.049 0.000 0.859 75 V CB 1.823 33.554 31.823 -0.153 0.000 0.988 75 V HN 0.744 nan 8.190 nan 0.000 0.431 76 T N 2.860 117.551 114.554 0.229 0.000 2.863 76 T HA 0.885 5.235 4.350 0.000 0.000 0.285 76 T C -0.172 174.728 174.700 0.335 0.000 1.009 76 T CA 0.447 62.683 62.100 0.226 0.000 0.989 76 T CB 1.434 70.423 68.868 0.202 0.000 1.004 76 T HN 1.493 nan 8.240 nan 0.000 0.455 77 G N 2.585 111.556 108.800 0.284 0.000 2.359 77 G HA2 0.487 4.447 3.960 0.000 0.000 0.293 77 G HA3 0.487 4.447 3.960 0.000 0.000 0.293 77 G C -1.946 172.937 174.900 -0.029 0.000 1.300 77 G CA -0.228 44.941 45.100 0.114 0.000 0.888 77 G HN 1.020 nan 8.290 nan 0.000 0.541 78 Q N -1.834 117.709 119.800 -0.429 0.000 2.575 78 Q HA 0.575 4.915 4.340 0.000 0.000 0.290 78 Q C 0.064 175.796 176.000 -0.446 0.000 0.963 78 Q CA -0.158 55.474 55.803 -0.285 0.000 0.783 78 Q CB 1.334 30.002 28.738 -0.116 0.000 1.467 78 Q HN 2.438 nan 8.270 nan 0.000 0.402 79 S N -0.915 114.655 115.700 -0.216 0.000 3.378 79 S HA -0.192 4.278 4.470 0.000 0.000 0.365 79 S C 1.060 175.477 174.600 -0.304 0.000 0.951 79 S CA 1.464 59.552 58.200 -0.187 0.000 1.274 79 S CB -2.415 60.690 63.200 -0.160 0.000 0.915 79 S HN 2.384 nan 8.310 nan 0.000 0.513 80 G N -0.218 108.406 108.800 -0.293 0.000 2.267 80 G HA2 -0.274 3.686 3.960 0.000 0.000 0.257 80 G HA3 -0.274 3.686 3.960 0.000 0.000 0.257 80 G C -0.007 174.611 174.900 -0.471 0.000 0.998 80 G CA 0.254 45.198 45.100 -0.261 0.000 0.620 80 G HN 1.177 nan 8.290 nan 0.000 0.529 81 L N 0.309 121.003 121.223 -0.882 0.000 2.305 81 L HA 0.814 5.154 4.340 0.000 0.000 0.284 81 L C -0.388 176.014 176.870 -0.780 0.000 1.013 81 L CA -0.964 53.518 54.840 -0.597 0.000 0.819 81 L CB 1.142 42.835 42.059 -0.610 0.000 1.227 81 L HN 0.063 nan 8.230 nan 0.000 0.417 82 F N -0.111 119.983 119.950 0.240 0.000 2.626 82 F HA 0.600 5.128 4.527 0.000 0.000 0.311 82 F C 0.050 175.945 175.800 0.157 0.000 1.088 82 F CA -0.764 57.347 58.000 0.186 0.000 0.949 82 F CB 2.360 41.419 39.000 0.098 0.000 1.322 82 F HN 0.151 nan 8.300 nan 0.000 0.461 83 T N 0.902 115.645 114.554 0.315 0.000 2.824 83 T HA 0.361 4.711 4.350 0.000 0.000 0.282 83 T C -1.234 173.499 174.700 0.054 0.000 0.993 83 T CA -0.724 61.423 62.100 0.080 0.000 0.967 83 T CB 1.714 70.620 68.868 0.063 0.000 0.960 83 T HN 0.559 nan 8.240 nan 0.000 0.441 84 Q N 2.458 122.202 119.800 -0.092 0.000 2.325 84 Q HA 0.437 4.777 4.340 0.000 0.000 0.262 84 Q C -1.614 174.279 176.000 -0.178 0.000 0.968 84 Q CA -0.680 55.097 55.803 -0.043 0.000 0.877 84 Q CB 0.758 29.488 28.738 -0.013 0.000 1.253 84 Q HN 0.634 nan 8.270 nan 0.000 0.448 85 Y N 2.318 122.642 120.300 0.039 0.000 2.341 85 Y HA 0.370 4.920 4.550 0.000 0.000 0.337 85 Y C 0.091 176.012 175.900 0.034 0.000 1.014 85 Y CA -0.844 57.278 58.100 0.037 0.000 1.111 85 Y CB 1.258 39.739 38.460 0.035 0.000 1.194 85 Y HN 0.573 nan 8.280 nan 0.000 0.462 86 N N 3.417 122.206 118.700 0.148 0.000 2.492 86 N HA 0.541 5.281 4.740 0.000 0.000 0.289 86 N C -1.049 174.524 175.510 0.104 0.000 1.133 86 N CA -0.394 52.720 53.050 0.107 0.000 0.961 86 N CB 1.692 40.220 38.487 0.070 0.000 1.186 86 N HN 0.556 nan 8.380 nan 0.000 0.493 87 I N 1.206 121.825 120.570 0.081 0.000 2.497 87 I HA 0.088 4.258 4.170 0.000 0.000 0.284 87 I C -0.040 176.106 176.117 0.049 0.000 1.060 87 I CA -0.636 60.703 61.300 0.064 0.000 1.071 87 I CB 1.923 39.960 38.000 0.062 0.000 1.216 87 I HN 0.134 nan 8.210 nan 0.000 0.442 88 Q N 5.719 125.541 119.800 0.036 0.000 2.244 88 Q HA 0.068 4.409 4.340 0.000 0.000 0.276 88 Q C 0.243 176.258 176.000 0.026 0.000 1.122 88 Q CA 0.498 56.315 55.803 0.023 0.000 0.920 88 Q CB 0.979 29.726 28.738 0.014 0.000 1.186 88 Q HN 0.459 nan 8.270 nan 0.000 0.393 89 K N 2.689 123.105 120.400 0.028 0.000 3.206 89 K HA 0.281 4.601 4.320 0.000 0.000 0.284 89 K C 0.192 176.803 176.600 0.019 0.000 1.082 89 K CA 0.232 56.537 56.287 0.030 0.000 1.536 89 K CB 0.161 32.686 32.500 0.042 0.000 1.993 89 K HN 0.551 nan 8.250 nan 0.000 0.646 90 K N -0.732 119.679 120.400 0.018 0.000 2.532 90 K HA 0.633 4.953 4.320 0.000 0.000 0.265 90 K C -0.948 175.655 176.600 0.005 0.000 0.948 90 K CA -0.939 55.353 56.287 0.008 0.000 0.842 90 K CB 1.668 34.174 32.500 0.010 0.000 1.392 90 K HN 0.385 nan 8.250 nan 0.000 0.436 91 A N 2.997 125.813 122.820 -0.007 0.000 2.641 91 A HA 0.126 4.446 4.320 0.000 0.000 0.228 91 A C 0.227 177.808 177.584 -0.004 0.000 1.049 91 A CA 0.971 52.998 52.037 -0.016 0.000 0.779 91 A CB -0.549 18.439 19.000 -0.020 0.000 0.947 91 A HN 0.878 nan 8.150 nan 0.000 0.498 92 M N 0.556 120.149 119.600 -0.013 0.000 2.682 92 M HA 0.635 5.115 4.480 0.000 0.000 0.272 92 M C -0.342 175.943 176.300 -0.026 0.000 1.232 92 M CA -0.226 55.076 55.300 0.004 0.000 0.849 92 M CB 1.615 34.244 32.600 0.048 0.000 1.695 92 M HN 0.911 nan 8.290 nan 0.000 0.481 93 T N -0.854 113.691 114.554 -0.015 0.000 2.902 93 T HA 0.480 4.831 4.350 0.000 0.000 0.280 93 T C 0.958 175.628 174.700 -0.050 0.000 0.992 93 T CA -0.662 61.411 62.100 -0.044 0.000 1.015 93 T CB 1.496 70.351 68.868 -0.021 0.000 1.044 93 T HN 0.523 nan 8.240 nan 0.000 0.520 94 V N 1.371 121.212 119.914 -0.122 0.000 2.287 94 V HA -0.159 3.961 4.120 0.000 0.000 0.248 94 V C 3.022 179.152 176.094 0.059 0.000 1.053 94 V CA 2.380 64.604 62.300 -0.126 0.000 1.027 94 V CB -1.035 30.690 31.823 -0.164 0.000 0.646 94 V HN 0.976 nan 8.190 nan 0.000 0.447 95 R N 0.170 120.688 120.500 0.029 0.000 2.096 95 R HA -0.247 4.093 4.340 0.000 0.000 0.240 95 R C 2.249 178.559 176.300 0.017 0.000 1.139 95 R CA 2.334 58.447 56.100 0.022 0.000 0.952 95 R CB -0.301 30.005 30.300 0.009 0.000 0.854 95 R HN 0.646 nan 8.270 nan 0.000 0.436 96 E N -0.714 119.505 120.200 0.033 0.000 2.153 96 E HA -0.209 4.141 4.350 0.000 0.000 0.194 96 E C 1.729 178.364 176.600 0.058 0.000 0.988 96 E CA 1.219 57.640 56.400 0.035 0.000 0.811 96 E CB -0.191 29.533 29.700 0.041 0.000 0.746 96 E HN 0.343 nan 8.360 nan 0.000 0.466 97 F N 2.347 122.276 119.950 -0.035 0.000 2.113 97 F HA -0.141 4.386 4.527 0.000 0.000 0.297 97 F C 2.428 178.224 175.800 -0.007 0.000 1.103 97 F CA 1.748 59.753 58.000 0.008 0.000 1.248 97 F CB -0.003 39.020 39.000 0.038 0.000 0.999 97 F HN -0.170 nan 8.300 nan 0.000 0.475 98 R N 0.532 120.997 120.500 -0.059 0.000 2.120 98 R HA -0.120 4.220 4.340 0.000 0.000 0.234 98 R C 1.877 177.953 176.300 -0.373 0.000 1.123 98 R CA 1.270 57.048 56.100 -0.536 0.000 0.975 98 R CB -0.697 29.111 30.300 -0.820 0.000 0.866 98 R HN 0.106 nan 8.270 nan 0.000 0.446 99 K N 1.495 121.772 120.400 -0.204 0.000 2.001 99 K HA -0.128 4.192 4.320 0.000 0.000 0.214 99 K C 2.200 178.732 176.600 -0.114 0.000 1.050 99 K CA 1.847 58.057 56.287 -0.128 0.000 0.934 99 K CB -0.555 31.904 32.500 -0.067 0.000 0.718 99 K HN 0.330 nan 8.250 nan 0.000 0.443 100 I N 1.329 121.819 120.570 -0.133 0.000 2.179 100 I HA -0.254 3.916 4.170 0.000 0.000 0.242 100 I C 2.601 178.675 176.117 -0.072 0.000 1.088 100 I CA 1.291 62.547 61.300 -0.073 0.000 1.357 100 I CB -0.598 37.303 38.000 -0.166 0.000 1.051 100 I HN 0.085 nan 8.210 nan 0.000 0.409 101 A N 1.013 123.666 122.820 -0.279 0.000 1.940 101 A HA -0.190 4.130 4.320 0.000 0.000 0.219 101 A C 1.993 179.586 177.584 0.014 0.000 1.176 101 A CA 1.863 53.810 52.037 -0.149 0.000 0.631 101 A CB -0.552 18.357 19.000 -0.153 0.000 0.814 101 A HN 0.462 nan 8.150 nan 0.000 0.446 102 N N 0.254 118.917 118.700 -0.062 0.000 2.373 102 N HA 0.001 4.741 4.740 0.000 0.000 0.181 102 N C 0.613 176.131 175.510 0.013 0.000 1.082 102 N CA 0.751 53.793 53.050 -0.014 0.000 0.885 102 N CB -0.084 38.356 38.487 -0.078 0.000 0.977 102 N HN 0.569 nan 8.380 nan 0.000 0.462 103 S N 0.602 116.316 115.700 0.023 0.000 2.568 103 S HA 0.055 4.525 4.470 0.000 0.000 0.282 103 S C 0.607 175.222 174.600 0.026 0.000 1.338 103 S CA -0.329 57.884 58.200 0.022 0.000 1.045 103 S CB 0.972 64.194 63.200 0.036 0.000 0.873 103 S HN -0.012 nan 8.310 nan 0.000 0.516 104 D N 0.835 121.231 120.400 -0.006 0.000 2.351 104 D HA -0.044 4.596 4.640 0.000 0.000 0.216 104 D C 1.663 177.934 176.300 -0.047 0.000 0.968 104 D CA 0.910 54.901 54.000 -0.017 0.000 0.899 104 D CB -0.056 40.727 40.800 -0.028 0.000 0.907 104 D HN 0.633 nan 8.370 nan 0.000 0.514 105 K N -0.385 119.951 120.400 -0.107 0.000 2.155 105 K HA -0.078 4.242 4.320 0.000 0.000 0.203 105 K C 0.462 176.826 176.600 -0.393 0.000 1.052 105 K CA 1.265 57.374 56.287 -0.297 0.000 0.948 105 K CB -0.091 32.147 32.500 -0.436 0.000 0.728 105 K HN 0.328 nan 8.250 nan 0.000 0.448 106 Y N -1.546 118.791 120.300 0.061 0.000 2.626 106 Y HA 0.268 4.818 4.550 0.000 0.000 0.248 106 Y C 0.383 176.391 175.900 0.180 0.000 1.147 106 Y CA -1.030 57.139 58.100 0.116 0.000 1.219 106 Y CB 0.439 38.932 38.460 0.055 0.000 1.279 106 Y HN -0.051 nan 8.280 nan 0.000 0.541 107 C N 1.514 120.948 119.300 0.224 0.000 2.580 107 C HA 0.300 4.760 4.460 0.000 0.000 0.371 107 C C 1.103 176.129 174.990 0.061 0.000 1.308 107 C CA 0.098 59.215 59.018 0.165 0.000 2.428 107 C CB 0.191 27.977 27.740 0.077 0.000 2.529 107 C HN 0.364 nan 8.230 nan 0.000 0.657 108 T N 6.122 120.656 114.554 -0.033 0.000 2.940 108 T HA 0.227 4.578 4.350 0.000 0.000 0.309 108 T C -1.974 172.496 174.700 -0.383 0.000 1.056 108 T CA -0.125 61.724 62.100 -0.417 0.000 1.137 108 T CB 0.248 69.014 68.868 -0.171 0.000 0.976 108 T HN 0.707 nan 8.240 nan 0.000 0.547 109 P HA 0.262 nan 4.420 nan 0.000 0.279 109 P C -0.508 176.715 177.300 -0.127 0.000 1.276 109 P CA -0.884 62.051 63.100 -0.275 0.000 0.801 109 P CB 0.660 32.197 31.700 -0.271 0.000 1.127 110 R N 1.228 121.689 120.500 -0.066 0.000 2.438 110 R HA 0.315 4.656 4.340 0.000 0.000 0.287 110 R C -0.543 175.779 176.300 0.036 0.000 1.077 110 R CA -0.277 55.795 56.100 -0.047 0.000 1.034 110 R CB -0.868 29.399 30.300 -0.053 0.000 0.993 110 R HN 0.707 nan 8.270 nan 0.000 0.459 111 Y N -2.130 118.124 120.300 -0.076 0.000 2.689 111 Y HA 0.476 5.026 4.550 0.000 0.000 0.333 111 Y C -0.208 175.686 175.900 -0.010 0.000 1.208 111 Y CA -0.729 57.340 58.100 -0.051 0.000 1.055 111 Y CB 0.912 39.322 38.460 -0.083 0.000 1.304 111 Y HN 0.531 nan 8.280 nan 0.000 0.455 112 S N -0.012 115.770 115.700 0.137 0.000 2.783 112 S HA 0.183 4.653 4.470 0.000 0.000 0.205 112 S C -0.060 174.707 174.600 0.278 0.000 0.910 112 S CA 0.408 58.641 58.200 0.055 0.000 0.861 112 S CB -0.538 62.706 63.200 0.072 0.000 0.830 112 S HN 0.799 nan 8.310 nan 0.000 0.630 113 E N 0.495 120.899 120.200 0.340 0.000 2.283 113 E HA 0.216 4.566 4.350 0.000 0.000 0.267 113 E C 0.589 177.413 176.600 0.373 0.000 1.045 113 E CA -0.602 56.005 56.400 0.345 0.000 0.884 113 E CB 0.522 30.360 29.700 0.230 0.000 1.106 113 E HN 0.423 nan 8.360 nan 0.000 0.408 114 F N 1.718 121.791 119.950 0.203 0.000 2.161 114 F HA -0.178 4.349 4.527 0.000 0.000 0.300 114 F C 2.063 177.904 175.800 0.067 0.000 1.089 114 F CA 2.024 60.061 58.000 0.061 0.000 1.282 114 F CB -0.006 39.073 39.000 0.133 0.000 1.010 114 F HN 0.732 nan 8.300 nan 0.000 0.485 115 E N 0.189 120.447 120.200 0.097 0.000 2.171 115 E HA -0.322 4.029 4.350 0.000 0.000 0.197 115 E C 2.165 178.712 176.600 -0.087 0.000 0.997 115 E CA 1.626 58.030 56.400 0.007 0.000 0.810 115 E CB -0.311 29.496 29.700 0.178 0.000 0.738 115 E HN 0.742 nan 8.360 nan 0.000 0.467 116 E N 0.084 120.257 120.200 -0.044 0.000 2.072 116 E HA -0.134 4.216 4.350 0.000 0.000 0.190 116 E C 2.251 178.768 176.600 -0.138 0.000 0.982 116 E CA 0.351 56.740 56.400 -0.018 0.000 0.803 116 E CB -0.029 29.729 29.700 0.097 0.000 0.755 116 E HN 0.285 nan 8.360 nan 0.000 0.453 117 L N 1.356 122.351 121.223 -0.379 0.000 2.083 117 L HA -0.178 4.163 4.340 0.000 0.000 0.209 117 L C 2.339 179.028 176.870 -0.301 0.000 1.083 117 L CA 1.761 56.282 54.840 -0.532 0.000 0.752 117 L CB -0.500 40.910 42.059 -1.082 0.000 0.899 117 L HN 0.301 nan 8.230 nan 0.000 0.433 118 E N -0.195 119.744 120.200 -0.434 0.000 2.106 118 E HA -0.235 4.115 4.350 0.000 0.000 0.192 118 E C 2.217 178.884 176.600 0.110 0.000 0.984 118 E CA 0.807 57.104 56.400 -0.171 0.000 0.806 118 E CB 0.048 29.556 29.700 -0.320 0.000 0.750 118 E HN 0.413 nan 8.360 nan 0.000 0.458 119 R N 0.314 120.851 120.500 0.063 0.000 2.075 119 R HA -0.063 4.277 4.340 0.000 0.000 0.232 119 R C 2.429 178.791 176.300 0.104 0.000 1.126 119 R CA 1.340 57.523 56.100 0.138 0.000 0.963 119 R CB -0.058 30.296 30.300 0.090 0.000 0.858 119 R HN 0.089 nan 8.270 nan 0.000 0.435 120 K N -0.408 120.026 120.400 0.056 0.000 2.148 120 K HA -0.185 4.135 4.320 0.000 0.000 0.204 120 K C 1.925 178.558 176.600 0.055 0.000 1.050 120 K CA 1.215 57.553 56.287 0.085 0.000 0.942 120 K CB -0.180 32.374 32.500 0.090 0.000 0.724 120 K HN 0.176 nan 8.250 nan 0.000 0.446 121 Y N 0.046 120.231 120.300 -0.193 0.000 2.114 121 Y HA -0.249 4.302 4.550 0.000 0.000 0.284 121 Y C 1.562 177.019 175.900 -0.738 0.000 1.143 121 Y CA 1.576 59.255 58.100 -0.703 0.000 1.135 121 Y CB -0.465 37.102 38.460 -1.488 0.000 0.980 121 Y HN 0.061 nan 8.280 nan 0.000 0.499 122 W N 1.026 122.116 121.300 -0.350 0.000 2.525 122 W HA -0.039 4.621 4.660 0.001 0.000 0.259 122 W C 2.491 178.827 176.519 -0.305 0.000 1.253 122 W CA 1.205 58.332 57.345 -0.364 0.000 1.262 122 W CB -0.071 29.352 29.460 -0.062 0.000 1.122 122 W HN 0.028 nan 8.180 nan 0.000 0.607 123 K N 0.205 120.567 120.400 -0.064 0.000 2.211 123 K HA -0.030 4.290 4.320 0.000 0.000 0.201 123 K C 0.988 177.522 176.600 -0.111 0.000 1.052 123 K CA 1.059 57.340 56.287 -0.011 0.000 0.973 123 K CB -0.039 32.507 32.500 0.076 0.000 0.766 123 K HN 0.034 nan 8.250 nan 0.000 0.466 124 N N 1.408 119.976 118.700 -0.220 0.000 2.200 124 N HA 0.025 4.766 4.740 0.000 0.000 0.224 124 N C 1.424 176.606 175.510 -0.547 0.000 1.179 124 N CA 0.071 52.999 53.050 -0.203 0.000 0.877 124 N CB 0.681 39.261 38.487 0.154 0.000 1.072 124 N HN 0.263 nan 8.380 nan 0.000 0.519 125 L N -0.254 120.454 121.223 -0.858 0.000 2.265 125 L HA 0.000 4.341 4.340 0.000 0.000 0.215 125 L C 1.863 178.295 176.870 -0.730 0.000 1.117 125 L CA 1.530 55.783 54.840 -0.978 0.000 0.782 125 L CB -1.025 40.164 42.059 -1.450 0.000 0.914 125 L HN -0.035 nan 8.230 nan 0.000 0.441 126 T N -3.326 110.740 114.554 -0.813 0.000 3.129 126 T HA 0.239 4.590 4.350 0.000 0.000 0.251 126 T C 0.354 174.805 174.700 -0.416 0.000 1.117 126 T CA -0.354 61.390 62.100 -0.593 0.000 1.034 126 T CB -0.625 67.922 68.868 -0.534 0.000 0.968 126 T HN 0.303 nan 8.240 nan 0.000 0.526 127 F N 1.455 121.329 119.950 -0.126 0.000 2.470 127 F HA 0.453 4.981 4.527 0.000 0.000 0.329 127 F C 0.845 176.618 175.800 -0.045 0.000 1.072 127 F CA -1.497 56.464 58.000 -0.065 0.000 0.989 127 F CB 0.779 39.748 39.000 -0.052 0.000 1.193 127 F HN 0.015 nan 8.300 nan 0.000 0.481 128 N N 1.164 119.987 118.700 0.205 0.000 2.667 128 N HA -0.145 4.596 4.740 0.000 0.000 0.263 128 N C -2.689 172.936 175.510 0.191 0.000 1.038 128 N CA -0.581 52.576 53.050 0.179 0.000 0.749 128 N CB -1.010 37.575 38.487 0.164 0.000 0.892 128 N HN 0.185 nan 8.380 nan 0.000 0.546 129 P HA -0.022 nan 4.420 nan 0.000 0.253 129 P C -1.972 175.368 177.300 0.065 0.000 1.159 129 P CA -0.095 63.044 63.100 0.066 0.000 0.779 129 P CB 0.339 32.078 31.700 0.065 0.000 0.745 130 P HA 0.287 nan 4.420 nan 0.000 0.282 130 P C -0.564 176.664 177.300 -0.120 0.000 1.287 130 P CA -0.194 62.806 63.100 -0.168 0.000 0.792 130 P CB 0.869 32.489 31.700 -0.135 0.000 1.163 131 I N 0.010 120.507 120.570 -0.122 0.000 2.474 131 I HA 0.307 4.477 4.170 0.000 0.000 0.294 131 I C -0.495 175.864 176.117 0.404 0.000 1.005 131 I CA -0.716 60.651 61.300 0.112 0.000 1.113 131 I CB 1.034 39.093 38.000 0.100 0.000 1.289 131 I HN 0.235 nan 8.210 nan 0.000 0.436 132 Y N 4.203 124.627 120.300 0.206 0.000 2.326 132 Y HA 0.616 5.167 4.550 0.000 0.000 0.331 132 Y C 0.561 176.474 175.900 0.022 0.000 0.962 132 Y CA -2.034 56.173 58.100 0.178 0.000 1.167 132 Y CB 1.963 40.485 38.460 0.103 0.000 1.148 132 Y HN 0.626 nan 8.280 nan 0.000 0.463 133 G N 4.847 113.574 108.800 -0.122 0.000 3.213 133 G HA2 0.472 4.432 3.960 0.000 0.000 0.263 133 G HA3 0.472 4.432 3.960 0.000 0.000 0.263 133 G C -0.090 174.552 174.900 -0.430 0.000 0.829 133 G CA 0.162 45.032 45.100 -0.382 0.000 1.983 133 G HN 0.779 nan 8.290 nan 0.000 0.616 134 A N 1.399 123.861 122.820 -0.596 0.000 2.264 134 A HA 0.604 4.924 4.320 0.000 0.000 0.304 134 A C 0.629 177.722 177.584 -0.818 0.000 1.100 134 A CA -0.429 51.112 52.037 -0.827 0.000 0.839 134 A CB 0.476 18.996 19.000 -0.800 0.000 1.121 134 A HN 0.554 nan 8.150 nan 0.000 0.496 135 D N -0.678 118.934 120.400 -1.313 0.000 2.697 135 D HA -0.124 4.516 4.640 0.000 0.000 0.238 135 D C -0.517 175.039 176.300 -1.240 0.000 1.152 135 D CA 0.991 53.999 54.000 -1.652 0.000 0.666 135 D CB -1.762 38.371 40.800 -1.112 0.000 1.037 135 D HN 0.265 nan 8.370 nan 0.000 0.423 136 V N 1.379 120.773 119.914 -0.866 0.000 2.364 136 V HA 0.107 4.227 4.120 0.000 0.000 0.272 136 V C 0.941 176.923 176.094 -0.187 0.000 1.036 136 V CA -0.840 61.230 62.300 -0.383 0.000 0.880 136 V CB 1.396 33.131 31.823 -0.147 0.000 0.991 136 V HN 0.155 nan 8.190 nan 0.000 0.460 137 N N 3.948 122.630 118.700 -0.029 0.000 2.454 137 N HA 0.454 5.194 4.740 0.000 0.000 0.260 137 N C 0.384 175.947 175.510 0.089 0.000 1.218 137 N CA 0.981 54.114 53.050 0.139 0.000 0.904 137 N CB 1.451 40.012 38.487 0.122 0.000 1.065 137 N HN 1.053 nan 8.380 nan 0.000 0.462 138 G N 0.614 109.480 108.800 0.109 0.000 2.333 138 G HA2 0.081 4.041 3.960 0.000 0.000 0.330 138 G HA3 0.081 4.041 3.960 0.000 0.000 0.330 138 G C -1.299 173.673 174.900 0.120 0.000 1.465 138 G CA -0.834 44.324 45.100 0.097 0.000 0.996 138 G HN 0.427 nan 8.290 nan 0.000 0.655 139 T N 0.089 114.720 114.554 0.129 0.000 2.916 139 T HA 0.678 5.028 4.350 0.000 0.000 0.292 139 T C 0.859 175.681 174.700 0.202 0.000 1.064 139 T CA -0.615 61.599 62.100 0.190 0.000 1.011 139 T CB 1.808 70.766 68.868 0.151 0.000 1.152 139 T HN 0.518 nan 8.240 nan 0.000 0.510 140 L N 0.223 121.616 121.223 0.283 0.000 3.016 140 L HA 0.350 4.690 4.340 0.000 0.000 0.267 140 L C -0.617 176.343 176.870 0.150 0.000 1.182 140 L CA -0.193 54.719 54.840 0.119 0.000 0.997 140 L CB 0.266 42.211 42.059 -0.189 0.000 1.354 140 L HN 0.573 nan 8.230 nan 0.000 0.569 141 Y N 1.694 122.047 120.300 0.088 0.000 2.309 141 Y HA 0.125 4.675 4.550 0.000 0.000 0.327 141 Y C 0.882 176.761 175.900 -0.036 0.000 1.172 141 Y CA -0.442 57.678 58.100 0.035 0.000 1.280 141 Y CB 0.589 39.082 38.460 0.055 0.000 1.234 141 Y HN 0.053 nan 8.280 nan 0.000 0.512 142 E N 2.986 123.188 120.200 0.002 0.000 2.283 142 E HA 0.108 4.458 4.350 0.000 0.000 0.278 142 E C 0.553 177.127 176.600 -0.044 0.000 1.027 142 E CA -0.519 55.868 56.400 -0.022 0.000 0.843 142 E CB 1.092 30.780 29.700 -0.021 0.000 1.062 142 E HN 0.644 nan 8.360 nan 0.000 0.401 143 K N 1.581 122.026 120.400 0.075 0.000 2.163 143 K HA -0.264 4.056 4.320 0.000 0.000 0.210 143 K C 1.905 178.552 176.600 0.078 0.000 1.048 143 K CA 1.914 58.248 56.287 0.080 0.000 0.928 143 K CB -0.308 32.252 32.500 0.099 0.000 0.716 143 K HN 0.620 nan 8.250 nan 0.000 0.459 144 H N -0.287 118.806 119.070 0.038 0.000 2.495 144 H HA 0.032 4.588 4.556 0.000 0.000 0.287 144 H C 0.484 175.853 175.328 0.068 0.000 1.033 144 H CA 0.289 56.359 56.048 0.038 0.000 1.307 144 H CB -0.883 28.890 29.762 0.018 0.000 1.401 144 H HN -0.142 nan 8.280 nan 0.000 0.555 145 V N 4.191 123.880 119.914 -0.374 0.000 2.441 145 V HA -0.091 4.030 4.120 0.000 0.000 0.279 145 V C 0.490 176.640 176.094 0.093 0.000 0.990 145 V CA 0.678 62.913 62.300 -0.108 0.000 1.116 145 V CB 0.279 32.074 31.823 -0.048 0.000 0.977 145 V HN 0.393 nan 8.190 nan 0.000 0.470 146 D N 3.102 123.583 120.400 0.135 0.000 2.363 146 D HA 0.119 4.760 4.640 0.000 0.000 0.214 146 D C 0.344 176.716 176.300 0.120 0.000 1.093 146 D CA 0.120 54.180 54.000 0.100 0.000 0.837 146 D CB 0.779 41.625 40.800 0.076 0.000 0.948 146 D HN 0.618 nan 8.370 nan 0.000 0.507 147 E N -0.136 120.227 120.200 0.271 0.000 2.129 147 E HA 0.204 4.555 4.350 0.000 0.000 0.268 147 E C -0.628 176.140 176.600 0.281 0.000 0.900 147 E CA -0.675 55.845 56.400 0.201 0.000 0.755 147 E CB 0.535 30.380 29.700 0.241 0.000 1.117 147 E HN -0.051 nan 8.360 nan 0.000 0.410 148 W N 1.609 122.656 121.300 -0.423 0.000 5.963 148 W HA -0.261 4.399 4.660 0.000 0.000 0.400 148 W C -0.016 176.384 176.519 -0.198 0.000 1.530 148 W CA 0.204 57.250 57.345 -0.499 0.000 1.004 148 W CB -1.606 27.391 29.460 -0.773 0.000 2.706 148 W HN 0.434 nan 8.180 nan 0.000 1.495 149 N N 1.577 120.172 118.700 -0.174 0.000 2.406 149 N HA 0.188 4.928 4.740 0.000 0.000 0.251 149 N C 1.188 176.310 175.510 -0.646 0.000 1.069 149 N CA -0.081 52.679 53.050 -0.483 0.000 0.947 149 N CB 0.360 38.697 38.487 -0.250 0.000 1.111 149 N HN 0.250 nan 8.380 nan 0.000 0.497 150 I N 2.164 122.235 120.570 -0.832 0.000 2.530 150 I HA -0.188 3.983 4.170 0.000 0.000 0.257 150 I C 2.021 177.923 176.117 -0.359 0.000 1.179 150 I CA 0.977 61.992 61.300 -0.475 0.000 1.440 150 I CB -0.061 37.797 38.000 -0.236 0.000 1.087 150 I HN 0.577 nan 8.210 nan 0.000 0.440 151 G N 1.377 109.955 108.800 -0.371 0.000 2.464 151 G HA2 -0.112 3.848 3.960 0.000 0.000 0.217 151 G HA3 -0.112 3.848 3.960 0.000 0.000 0.217 151 G C 0.928 175.706 174.900 -0.204 0.000 1.138 151 G CA -0.067 44.903 45.100 -0.217 0.000 0.793 151 G HN 0.510 nan 8.290 nan 0.000 0.539 152 R N -0.265 120.081 120.500 -0.256 0.000 2.754 152 R HA 0.446 4.786 4.340 0.000 0.000 0.255 152 R C 0.148 176.267 176.300 -0.303 0.000 1.723 152 R CA -0.443 55.523 56.100 -0.223 0.000 1.596 152 R CB -0.301 29.909 30.300 -0.151 0.000 1.424 152 R HN 0.068 nan 8.270 nan 0.000 0.662 153 L N 0.938 121.917 121.223 -0.406 0.000 2.395 153 L HA 0.112 4.452 4.340 0.000 0.000 0.218 153 L C 0.252 176.893 176.870 -0.381 0.000 1.130 153 L CA 0.163 54.645 54.840 -0.597 0.000 0.826 153 L CB -0.243 41.243 42.059 -0.954 0.000 0.941 153 L HN 0.594 nan 8.230 nan 0.000 0.451 154 R N -0.241 120.115 120.500 -0.240 0.000 3.531 154 R HA -0.143 4.197 4.340 0.000 0.000 0.280 154 R C 0.341 176.579 176.300 -0.103 0.000 1.130 154 R CA 0.844 56.859 56.100 -0.141 0.000 0.757 154 R CB -2.700 27.528 30.300 -0.120 0.000 1.218 154 R HN 0.501 nan 8.270 nan 0.000 0.454 155 T N -2.551 111.940 114.554 -0.105 0.000 2.862 155 T HA 0.540 4.891 4.350 0.000 0.000 0.276 155 T C 1.655 176.365 174.700 0.016 0.000 0.974 155 T CA -0.497 61.575 62.100 -0.046 0.000 0.966 155 T CB 1.016 69.866 68.868 -0.029 0.000 1.072 155 T HN 0.365 nan 8.240 nan 0.000 0.538 156 I N -0.648 119.960 120.570 0.064 0.000 3.241 156 I HA 0.079 4.249 4.170 0.000 0.000 0.280 156 I C 1.863 178.140 176.117 0.267 0.000 1.320 156 I CA 0.644 62.056 61.300 0.186 0.000 1.413 156 I CB -0.489 37.648 38.000 0.229 0.000 1.060 156 I HN 0.492 nan 8.210 nan 0.000 0.500 157 L N 1.301 122.586 121.223 0.102 0.000 2.275 157 L HA -0.146 4.195 4.340 0.000 0.000 0.215 157 L C 1.759 178.697 176.870 0.113 0.000 1.119 157 L CA 1.498 56.375 54.840 0.062 0.000 0.790 157 L CB -0.515 41.474 42.059 -0.116 0.000 0.919 157 L HN 0.323 nan 8.230 nan 0.000 0.443 158 D N 0.274 120.713 120.400 0.065 0.000 2.182 158 D HA -0.225 4.415 4.640 0.000 0.000 0.201 158 D C 2.271 178.598 176.300 0.046 0.000 0.986 158 D CA 0.924 54.943 54.000 0.031 0.000 0.847 158 D CB -0.154 40.647 40.800 0.002 0.000 0.942 158 D HN 0.367 nan 8.370 nan 0.000 0.467 159 L N 0.416 121.684 121.223 0.074 0.000 2.270 159 L HA -0.183 4.157 4.340 0.000 0.000 0.217 159 L C 2.303 179.153 176.870 -0.034 0.000 1.107 159 L CA 0.448 55.270 54.840 -0.029 0.000 0.772 159 L CB -0.278 41.662 42.059 -0.198 0.000 0.902 159 L HN 0.002 nan 8.230 nan 0.000 0.439 160 V N -0.385 119.573 119.914 0.073 0.000 2.323 160 V HA -0.233 3.887 4.120 0.000 0.000 0.244 160 V C 2.456 178.571 176.094 0.035 0.000 1.041 160 V CA 1.884 64.234 62.300 0.084 0.000 1.025 160 V CB -0.288 31.620 31.823 0.142 0.000 0.656 160 V HN 0.417 nan 8.190 nan 0.000 0.451 161 E N 1.006 121.219 120.200 0.023 0.000 2.015 161 E HA -0.241 4.109 4.350 0.000 0.000 0.191 161 E C 2.102 178.699 176.600 -0.004 0.000 0.991 161 E CA 1.738 58.141 56.400 0.005 0.000 0.802 161 E CB -0.382 29.314 29.700 -0.006 0.000 0.759 161 E HN 0.345 nan 8.360 nan 0.000 0.447 162 K N 0.390 120.783 120.400 -0.011 0.000 2.059 162 K HA -0.237 4.084 4.320 0.000 0.000 0.212 162 K C 2.171 178.755 176.600 -0.027 0.000 1.050 162 K CA 2.005 58.279 56.287 -0.021 0.000 0.927 162 K CB -0.406 32.078 32.500 -0.028 0.000 0.714 162 K HN 0.165 nan 8.250 nan 0.000 0.447 163 E N -0.631 119.549 120.200 -0.034 0.000 2.028 163 E HA -0.060 4.290 4.350 0.000 0.000 0.190 163 E C 1.308 177.899 176.600 -0.014 0.000 0.984 163 E CA 1.756 58.134 56.400 -0.038 0.000 0.800 163 E CB -0.009 29.654 29.700 -0.062 0.000 0.758 163 E HN 0.319 nan 8.360 nan 0.000 0.448 164 S N -2.061 113.640 115.700 0.001 0.000 2.603 164 S HA 0.352 4.822 4.470 0.000 0.000 0.232 164 S C 1.480 176.088 174.600 0.013 0.000 1.016 164 S CA 0.248 58.455 58.200 0.013 0.000 0.976 164 S CB 0.657 63.875 63.200 0.030 0.000 0.921 164 S HN 0.507 nan 8.310 nan 0.000 0.516 165 G N 1.823 110.627 108.800 0.007 0.000 2.196 165 G HA2 -0.281 3.679 3.960 0.000 0.000 0.268 165 G HA3 -0.281 3.679 3.960 0.000 0.000 0.268 165 G C 0.089 174.995 174.900 0.010 0.000 0.975 165 G CA 0.467 45.570 45.100 0.005 0.000 0.648 165 G HN 0.637 nan 8.290 nan 0.000 0.538 166 I N 1.281 121.862 120.570 0.018 0.000 2.556 166 I HA 0.293 4.463 4.170 0.000 0.000 0.284 166 I C 0.744 176.869 176.117 0.013 0.000 1.114 166 I CA 0.552 61.865 61.300 0.022 0.000 1.418 166 I CB 1.104 39.127 38.000 0.038 0.000 1.394 166 I HN 0.065 nan 8.210 nan 0.000 0.552 167 T N 7.626 122.184 114.554 0.006 0.000 2.829 167 T HA 0.651 5.001 4.350 0.000 0.000 0.280 167 T C -0.405 174.288 174.700 -0.013 0.000 0.999 167 T CA -0.459 61.636 62.100 -0.008 0.000 0.983 167 T CB 0.662 69.523 68.868 -0.011 0.000 0.968 167 T HN 0.306 nan 8.240 nan 0.000 0.446 168 I N 4.022 124.570 120.570 -0.036 0.000 2.466 168 I HA 0.283 4.453 4.170 0.000 0.000 0.279 168 I C 0.288 176.333 176.117 -0.119 0.000 1.033 168 I CA -0.824 60.447 61.300 -0.049 0.000 1.123 168 I CB 1.606 39.584 38.000 -0.036 0.000 1.237 168 I HN 0.553 nan 8.210 nan 0.000 0.460 169 E N 4.712 124.842 120.200 -0.117 0.000 2.558 169 E HA 0.089 4.439 4.350 0.000 0.000 0.255 169 E C 1.229 177.421 176.600 -0.679 0.000 0.968 169 E CA 0.979 57.235 56.400 -0.240 0.000 0.939 169 E CB 0.435 30.132 29.700 -0.005 0.000 0.921 169 E HN 0.974 nan 8.360 nan 0.000 0.477 170 G N 1.854 109.994 108.800 -1.100 0.000 2.304 170 G HA2 -0.351 3.609 3.960 0.000 0.000 0.252 170 G HA3 -0.351 3.609 3.960 0.000 0.000 0.252 170 G C 0.896 175.505 174.900 -0.486 0.000 1.014 170 G CA 0.384 44.651 45.100 -1.388 0.000 0.619 170 G HN 0.420 nan 8.290 nan 0.000 0.525 171 V N 1.789 121.508 119.914 -0.325 0.000 2.423 171 V HA 0.087 4.207 4.120 0.000 0.000 0.233 171 V C 1.983 177.985 176.094 -0.153 0.000 1.067 171 V CA 2.254 64.448 62.300 -0.178 0.000 1.073 171 V CB -0.340 31.411 31.823 -0.120 0.000 0.715 171 V HN 0.671 nan 8.190 nan 0.000 0.485 172 N N 0.873 119.494 118.700 -0.132 0.000 2.251 172 N HA 0.055 4.796 4.740 0.000 0.000 0.217 172 N C 0.056 175.498 175.510 -0.113 0.000 1.124 172 N CA 0.414 53.399 53.050 -0.107 0.000 0.843 172 N CB -0.016 38.429 38.487 -0.070 0.000 1.024 172 N HN 0.623 nan 8.380 nan 0.000 0.501 173 T N -3.140 111.325 114.554 -0.148 0.000 2.903 173 T HA 0.536 4.886 4.350 0.000 0.000 0.299 173 T C -3.376 171.231 174.700 -0.155 0.000 1.093 173 T CA -1.942 60.080 62.100 -0.130 0.000 1.002 173 T CB 3.077 71.880 68.868 -0.110 0.000 1.127 173 T HN -0.134 nan 8.240 nan 0.000 0.488 174 P HA 0.300 nan 4.420 nan 0.000 0.277 174 P C -1.247 176.126 177.300 0.121 0.000 1.240 174 P CA -0.486 62.616 63.100 0.002 0.000 0.798 174 P CB 0.807 32.523 31.700 0.026 0.000 0.979 175 Y N 0.675 120.978 120.300 0.004 0.000 2.499 175 Y HA 0.478 5.029 4.550 0.000 0.000 0.347 175 Y C 0.209 176.045 175.900 -0.108 0.000 0.987 175 Y CA -1.354 56.684 58.100 -0.103 0.000 1.044 175 Y CB 2.472 40.852 38.460 -0.133 0.000 1.245 175 Y HN 0.086 nan 8.280 nan 0.000 0.461 176 L N 3.013 124.119 121.223 -0.195 0.000 2.346 176 L HA 0.466 4.806 4.340 0.000 0.000 0.274 176 L C -1.682 174.810 176.870 -0.630 0.000 1.007 176 L CA -0.979 53.704 54.840 -0.261 0.000 0.818 176 L CB 1.967 43.903 42.059 -0.204 0.000 1.284 176 L HN 0.552 nan 8.230 nan 0.000 0.424 177 Y N 1.800 121.783 120.300 -0.529 0.000 2.326 177 Y HA 0.438 4.988 4.550 0.001 0.000 0.329 177 Y C -0.738 174.784 175.900 -0.629 0.000 0.973 177 Y CA -0.577 57.201 58.100 -0.537 0.000 1.162 177 Y CB 1.413 39.635 38.460 -0.397 0.000 1.147 177 Y HN 0.242 nan 8.280 nan 0.000 0.456 178 F N 2.250 122.074 119.950 -0.211 0.000 2.361 178 F HA 0.706 5.233 4.527 0.001 0.000 0.364 178 F C 0.771 176.626 175.800 0.091 0.000 1.117 178 F CA -0.711 57.168 58.000 -0.201 0.000 1.071 178 F CB 1.304 40.010 39.000 -0.491 0.000 1.188 178 F HN 0.571 nan 8.300 nan 0.000 0.464 179 G N 3.247 112.333 108.800 0.477 0.000 2.932 179 G HA2 0.859 4.820 3.960 0.000 0.000 0.283 179 G HA3 0.859 4.820 3.960 0.000 0.000 0.283 179 G C -0.994 174.258 174.900 0.587 0.000 1.336 179 G CA -1.043 44.425 45.100 0.613 0.000 1.056 179 G HN 0.567 nan 8.290 nan 0.000 0.522 180 M N -1.506 118.317 119.600 0.373 0.000 2.843 180 M HA 0.480 4.960 4.480 0.000 0.000 0.273 180 M C -0.751 175.711 176.300 0.270 0.000 1.286 180 M CA -1.092 54.409 55.300 0.334 0.000 0.807 180 M CB 2.299 35.019 32.600 0.201 0.000 1.684 180 M HN 0.648 nan 8.290 nan 0.000 0.458 181 W N 2.850 124.240 121.300 0.150 0.000 2.409 181 W HA 0.017 4.677 4.660 0.000 0.000 0.338 181 W C -0.179 176.389 176.519 0.082 0.000 1.273 181 W CA 1.062 58.486 57.345 0.132 0.000 1.299 181 W CB 0.435 29.974 29.460 0.130 0.000 1.192 181 W HN 0.944 nan 8.180 nan 0.000 0.565 182 K N 1.382 121.233 120.400 -0.914 0.000 3.547 182 K HA -0.215 4.105 4.320 0.000 0.000 0.309 182 K C 0.481 176.833 176.600 -0.413 0.000 1.324 182 K CA 1.370 57.091 56.287 -0.944 0.000 0.988 182 K CB -1.826 29.960 32.500 -1.189 0.000 1.261 182 K HN 0.706 nan 8.250 nan 0.000 0.444 183 T N -0.061 114.301 114.554 -0.319 0.000 2.907 183 T HA 0.456 4.806 4.350 0.000 0.000 0.298 183 T C 0.287 174.756 174.700 -0.385 0.000 1.017 183 T CA -0.034 61.811 62.100 -0.425 0.000 1.118 183 T CB 1.693 70.102 68.868 -0.765 0.000 0.948 183 T HN 0.246 nan 8.240 nan 0.000 0.531 184 S N 1.315 116.845 115.700 -0.283 0.000 2.618 184 S HA 0.773 5.243 4.470 0.000 0.000 0.277 184 S C -0.872 173.767 174.600 0.066 0.000 1.138 184 S CA -1.355 56.775 58.200 -0.117 0.000 0.844 184 S CB 1.163 64.301 63.200 -0.104 0.000 1.127 184 S HN 0.901 nan 8.310 nan 0.000 0.474 185 F N -0.078 119.779 119.950 -0.156 0.000 2.467 185 F HA 0.915 5.442 4.527 0.000 0.000 0.336 185 F C 0.232 175.975 175.800 -0.095 0.000 1.123 185 F CA -1.293 56.645 58.000 -0.102 0.000 0.964 185 F CB 0.689 39.606 39.000 -0.138 0.000 1.136 185 F HN 0.843 nan 8.300 nan 0.000 0.447 186 A N 3.225 126.060 122.820 0.024 0.000 2.346 186 A HA 0.249 4.569 4.320 0.000 0.000 0.252 186 A C -0.767 176.877 177.584 0.099 0.000 1.089 186 A CA -0.591 51.452 52.037 0.010 0.000 0.797 186 A CB 0.243 19.288 19.000 0.075 0.000 1.047 186 A HN 0.898 nan 8.150 nan 0.000 0.494 187 W N 1.911 123.272 121.300 0.102 0.000 2.295 187 W HA 0.383 5.043 4.660 0.000 0.000 0.335 187 W C 0.931 177.579 176.519 0.215 0.000 1.351 187 W CA 1.808 59.220 57.345 0.111 0.000 1.273 187 W CB 0.264 29.734 29.460 0.017 0.000 1.214 187 W HN 0.841 nan 8.180 nan 0.000 0.563 188 H N 0.033 119.269 119.070 0.276 0.000 2.935 188 H HA 0.403 4.959 4.556 0.001 0.000 0.297 188 H C -0.961 174.215 175.328 -0.253 0.000 1.423 188 H CA -0.743 55.361 56.048 0.092 0.000 1.161 188 H CB 0.591 30.351 29.762 -0.003 0.000 1.841 188 H HN 0.267 nan 8.280 nan 0.000 0.506 189 T N -0.883 113.413 114.554 -0.430 0.000 2.940 189 T HA 0.413 4.763 4.350 0.000 0.000 0.288 189 T C -0.056 174.621 174.700 -0.038 0.000 1.045 189 T CA -0.983 60.845 62.100 -0.453 0.000 1.018 189 T CB 2.267 70.788 68.868 -0.579 0.000 1.151 189 T HN 0.508 nan 8.240 nan 0.000 0.529 190 E N 1.260 121.480 120.200 0.034 0.000 2.392 190 E HA 0.176 4.526 4.350 0.000 0.000 0.256 190 E C -0.162 176.493 176.600 0.092 0.000 1.145 190 E CA -0.394 56.076 56.400 0.115 0.000 0.929 190 E CB 0.325 30.045 29.700 0.032 0.000 0.998 190 E HN 0.602 nan 8.360 nan 0.000 0.442 191 D N 2.052 122.506 120.400 0.091 0.000 2.488 191 D HA -0.086 4.554 4.640 0.000 0.000 0.238 191 D C 1.029 177.394 176.300 0.108 0.000 1.138 191 D CA 0.485 54.539 54.000 0.091 0.000 0.873 191 D CB 0.391 41.230 40.800 0.066 0.000 1.183 191 D HN 0.266 nan 8.370 nan 0.000 0.458 192 M N 1.118 120.813 119.600 0.159 0.000 2.811 192 M HA -0.266 4.214 4.480 0.000 0.000 0.183 192 M C -0.238 176.272 176.300 0.350 0.000 0.618 192 M CA 0.738 56.190 55.300 0.254 0.000 0.633 192 M CB -1.895 30.896 32.600 0.319 0.000 2.305 192 M HN 0.519 nan 8.290 nan 0.000 0.472 193 D N -0.413 120.123 120.400 0.226 0.000 2.772 193 D HA -0.178 4.463 4.640 0.000 0.000 0.233 193 D C 0.226 176.640 176.300 0.190 0.000 1.143 193 D CA 0.847 54.968 54.000 0.202 0.000 0.700 193 D CB -1.304 39.662 40.800 0.276 0.000 1.076 193 D HN 0.516 nan 8.370 nan 0.000 0.430 194 L N -0.783 120.456 121.223 0.027 0.000 2.482 194 L HA 0.265 4.605 4.340 0.000 0.000 0.242 194 L C 1.157 177.818 176.870 -0.349 0.000 1.210 194 L CA -0.488 54.158 54.840 -0.324 0.000 0.819 194 L CB 0.224 41.977 42.059 -0.511 0.000 1.203 194 L HN -0.075 nan 8.230 nan 0.000 0.495 195 Y N -0.638 119.221 120.300 -0.735 0.000 2.326 195 Y HA 0.381 4.931 4.550 0.000 0.000 0.324 195 Y C 0.521 175.969 175.900 -0.752 0.000 1.291 195 Y CA -0.361 57.186 58.100 -0.922 0.000 1.348 195 Y CB 1.363 38.687 38.460 -1.894 0.000 1.294 195 Y HN 0.506 nan 8.280 nan 0.000 0.525 196 S N 1.382 116.882 115.700 -0.334 0.000 2.564 196 S HA 0.730 5.201 4.470 0.000 0.000 0.274 196 S C -1.360 173.298 174.600 0.097 0.000 1.124 196 S CA -0.861 57.293 58.200 -0.078 0.000 0.869 196 S CB 1.757 64.960 63.200 0.006 0.000 1.105 196 S HN 0.696 nan 8.310 nan 0.000 0.472 197 I N 1.865 122.568 120.570 0.222 0.000 2.608 197 I HA 0.606 4.776 4.170 0.000 0.000 0.295 197 I C -1.574 174.683 176.117 0.234 0.000 1.049 197 I CA -0.626 60.836 61.300 0.269 0.000 1.063 197 I CB 1.874 40.025 38.000 0.251 0.000 1.248 197 I HN 0.860 nan 8.210 nan 0.000 0.424 198 N N 5.960 124.822 118.700 0.270 0.000 2.454 198 N HA 0.232 4.972 4.740 0.000 0.000 0.291 198 N C -2.259 173.387 175.510 0.228 0.000 1.079 198 N CA -0.308 52.874 53.050 0.221 0.000 0.893 198 N CB 1.869 40.490 38.487 0.223 0.000 1.512 198 N HN 0.582 nan 8.380 nan 0.000 0.497 199 Y N 3.787 124.068 120.300 -0.031 0.000 2.328 199 Y HA 0.482 5.033 4.550 0.000 0.000 0.337 199 Y C -0.948 174.705 175.900 -0.411 0.000 0.966 199 Y CA -1.013 56.872 58.100 -0.359 0.000 1.136 199 Y CB 1.005 39.185 38.460 -0.465 0.000 1.170 199 Y HN 0.456 nan 8.280 nan 0.000 0.470 200 L N 7.535 128.172 121.223 -0.977 0.000 2.356 200 L HA 0.238 4.578 4.340 0.000 0.000 0.282 200 L C 1.040 177.260 176.870 -1.084 0.000 1.132 200 L CA 0.352 54.711 54.840 -0.802 0.000 0.923 200 L CB -0.503 41.255 42.059 -0.502 0.000 1.278 200 L HN 0.816 nan 8.230 nan 0.000 0.436 201 H N 4.665 123.235 119.070 -0.834 0.000 2.319 201 H HA -0.104 4.453 4.556 0.001 0.000 0.297 201 H C 0.068 175.056 175.328 -0.567 0.000 1.097 201 H CA 2.155 57.813 56.048 -0.650 0.000 1.285 201 H CB 0.010 29.403 29.762 -0.615 0.000 1.368 201 H HN 0.604 nan 8.280 nan 0.000 0.495 202 F N -3.630 116.075 119.950 -0.409 0.000 2.858 202 F HA 0.511 5.038 4.527 0.000 0.000 0.319 202 F C 0.278 175.933 175.800 -0.241 0.000 1.166 202 F CA -0.460 57.353 58.000 -0.312 0.000 0.899 202 F CB 0.742 39.530 39.000 -0.353 0.000 1.332 202 F HN 0.375 nan 8.300 nan 0.000 0.461 203 G N 0.701 109.635 108.800 0.224 0.000 2.526 203 G HA2 0.192 4.152 3.960 0.000 0.000 0.250 203 G HA3 0.192 4.152 3.960 0.000 0.000 0.250 203 G C -1.244 173.696 174.900 0.066 0.000 1.289 203 G CA -0.508 44.687 45.100 0.158 0.000 0.947 203 G HN 0.883 nan 8.290 nan 0.000 0.517 204 E N 1.054 121.312 120.200 0.097 0.000 2.409 204 E HA 0.424 4.774 4.350 0.000 0.000 0.257 204 E C -1.883 174.695 176.600 -0.037 0.000 1.150 204 E CA -1.190 55.271 56.400 0.102 0.000 0.942 204 E CB -0.103 29.736 29.700 0.231 0.000 0.979 204 E HN 0.315 nan 8.360 nan 0.000 0.447 205 P HA 0.107 nan 4.420 nan 0.000 0.273 205 P C -0.533 176.489 177.300 -0.464 0.000 1.250 205 P CA 0.000 62.859 63.100 -0.401 0.000 0.793 205 P CB 0.502 31.828 31.700 -0.624 0.000 1.011 206 K N 0.619 120.813 120.400 -0.343 0.000 2.507 206 K HA 0.443 4.764 4.320 0.000 0.000 0.252 206 K C -1.101 175.396 176.600 -0.171 0.000 0.943 206 K CA -0.351 55.801 56.287 -0.225 0.000 0.808 206 K CB 0.904 33.333 32.500 -0.119 0.000 1.142 206 K HN 0.294 nan 8.250 nan 0.000 0.426 207 S N 2.903 118.390 115.700 -0.355 0.000 2.525 207 S HA 0.512 4.982 4.470 0.000 0.000 0.290 207 S C -1.360 173.013 174.600 -0.378 0.000 1.152 207 S CA -0.594 57.416 58.200 -0.316 0.000 1.072 207 S CB 0.415 63.369 63.200 -0.411 0.000 1.027 207 S HN 0.432 nan 8.310 nan 0.000 0.500 208 W N 1.523 122.594 121.300 -0.383 0.000 2.761 208 W HA 0.596 5.256 4.660 0.000 0.000 0.340 208 W C -1.125 175.172 176.519 -0.370 0.000 1.072 208 W CA -0.734 56.459 57.345 -0.253 0.000 1.215 208 W CB 0.610 30.064 29.460 -0.011 0.000 1.420 208 W HN 0.530 nan 8.180 nan 0.000 0.519 209 Y N 1.216 121.619 120.300 0.172 0.000 2.409 209 Y HA 0.590 5.140 4.550 0.000 0.000 0.343 209 Y C 0.246 176.337 175.900 0.318 0.000 0.973 209 Y CA -0.866 57.367 58.100 0.222 0.000 1.064 209 Y CB 2.503 40.990 38.460 0.045 0.000 1.207 209 Y HN 0.263 nan 8.280 nan 0.000 0.452 210 S N 1.748 117.844 115.700 0.659 0.000 2.541 210 S HA 0.762 5.232 4.470 0.000 0.000 0.280 210 S C -1.837 173.129 174.600 0.609 0.000 1.112 210 S CA -0.579 57.991 58.200 0.616 0.000 0.925 210 S CB 1.208 64.653 63.200 0.409 0.000 1.067 210 S HN 0.375 nan 8.310 nan 0.000 0.479 211 V N 5.560 125.797 119.914 0.539 0.000 2.448 211 V HA 0.466 4.586 4.120 0.000 0.000 0.295 211 V C -2.351 173.894 176.094 0.252 0.000 1.025 211 V CA -2.067 60.444 62.300 0.352 0.000 0.859 211 V CB 1.668 33.602 31.823 0.184 0.000 0.988 211 V HN 0.742 nan 8.190 nan 0.000 0.431 212 P HA 0.034 nan 4.420 nan 0.000 0.261 212 P C -1.878 175.456 177.300 0.057 0.000 1.173 212 P CA -0.700 62.475 63.100 0.126 0.000 0.760 212 P CB 0.198 31.996 31.700 0.164 0.000 0.783 213 P HA -0.203 nan 4.420 nan 0.000 0.219 213 P C 1.307 178.477 177.300 -0.215 0.000 1.146 213 P CA 1.350 64.398 63.100 -0.087 0.000 0.808 213 P CB 0.014 31.698 31.700 -0.026 0.000 0.779 214 E N -0.552 119.554 120.200 -0.157 0.000 2.160 214 E HA -0.209 4.141 4.350 0.000 0.000 0.195 214 E C 1.085 177.516 176.600 -0.281 0.000 0.991 214 E CA 0.965 57.258 56.400 -0.179 0.000 0.810 214 E CB -0.142 29.385 29.700 -0.289 0.000 0.742 214 E HN 0.377 nan 8.360 nan 0.000 0.466 215 H N -1.710 117.398 119.070 0.064 0.000 2.592 215 H HA 0.195 4.751 4.556 0.000 0.000 0.279 215 H C 1.565 176.920 175.328 0.045 0.000 1.089 215 H CA 0.507 56.591 56.048 0.060 0.000 1.150 215 H CB 0.750 30.537 29.762 0.041 0.000 1.575 215 H HN 0.256 nan 8.280 nan 0.000 0.547 216 G N 1.605 110.490 108.800 0.141 0.000 2.476 216 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 216 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 216 G C 1.849 176.834 174.900 0.143 0.000 1.164 216 G CA 0.738 45.889 45.100 0.086 0.000 0.768 216 G HN 0.195 nan 8.290 nan 0.000 0.560 217 K N 0.071 120.654 120.400 0.304 0.000 2.211 217 K HA -0.000 4.320 4.320 0.000 0.000 0.204 217 K C 2.437 179.081 176.600 0.074 0.000 1.047 217 K CA 0.925 57.340 56.287 0.215 0.000 0.935 217 K CB -0.213 32.405 32.500 0.198 0.000 0.728 217 K HN 0.325 nan 8.250 nan 0.000 0.452 218 R N -0.084 120.453 120.500 0.061 0.000 2.090 218 R HA 0.004 4.344 4.340 0.000 0.000 0.228 218 R C 2.113 178.354 176.300 -0.098 0.000 1.110 218 R CA 0.851 56.954 56.100 0.005 0.000 0.973 218 R CB -0.194 30.132 30.300 0.044 0.000 0.869 218 R HN 0.218 nan 8.270 nan 0.000 0.440 219 L N 0.980 122.092 121.223 -0.184 0.000 2.083 219 L HA -0.169 4.171 4.340 0.000 0.000 0.209 219 L C 1.654 178.305 176.870 -0.365 0.000 1.083 219 L CA 1.775 56.394 54.840 -0.368 0.000 0.752 219 L CB -0.260 41.425 42.059 -0.623 0.000 0.899 219 L HN 0.330 nan 8.230 nan 0.000 0.433 220 E N -0.412 119.605 120.200 -0.305 0.000 2.077 220 E HA -0.251 4.099 4.350 0.000 0.000 0.193 220 E C 2.241 178.784 176.600 -0.094 0.000 0.989 220 E CA 1.150 57.426 56.400 -0.207 0.000 0.800 220 E CB -0.001 29.657 29.700 -0.070 0.000 0.746 220 E HN 0.438 nan 8.360 nan 0.000 0.452 221 R N 0.274 120.729 120.500 -0.074 0.000 2.081 221 R HA -0.162 4.178 4.340 0.000 0.000 0.235 221 R C 2.474 178.700 176.300 -0.123 0.000 1.131 221 R CA 1.019 57.082 56.100 -0.062 0.000 0.960 221 R CB -0.368 29.901 30.300 -0.051 0.000 0.856 221 R HN 0.124 nan 8.270 nan 0.000 0.436 222 L N 0.660 121.775 121.223 -0.179 0.000 2.017 222 L HA -0.115 4.225 4.340 0.000 0.000 0.208 222 L C 2.209 178.956 176.870 -0.207 0.000 1.073 222 L CA 2.111 56.770 54.840 -0.301 0.000 0.745 222 L CB -0.722 41.164 42.059 -0.288 0.000 0.894 222 L HN 0.141 nan 8.230 nan 0.000 0.432 223 A N -0.856 121.941 122.820 -0.039 0.000 1.902 223 A HA -0.240 4.080 4.320 0.000 0.000 0.217 223 A C 2.312 180.154 177.584 0.430 0.000 1.181 223 A CA 1.941 54.127 52.037 0.248 0.000 0.623 223 A CB -0.558 18.496 19.000 0.090 0.000 0.818 223 A HN 0.420 nan 8.150 nan 0.000 0.443 224 K N -0.348 120.207 120.400 0.259 0.000 2.057 224 K HA -0.063 4.258 4.320 0.000 0.000 0.207 224 K C 1.995 178.623 176.600 0.047 0.000 1.049 224 K CA 1.427 57.858 56.287 0.240 0.000 0.931 224 K CB -0.813 31.770 32.500 0.139 0.000 0.714 224 K HN 0.426 nan 8.250 nan 0.000 0.440 225 G N -1.096 107.635 108.800 -0.114 0.000 2.432 225 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 225 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 225 G C 1.372 176.094 174.900 -0.297 0.000 1.135 225 G CA 0.538 45.477 45.100 -0.268 0.000 0.767 225 G HN 0.275 nan 8.290 nan 0.000 0.550 226 F N -1.110 118.727 119.950 -0.189 0.000 2.473 226 F HA 0.317 4.845 4.527 0.000 0.000 0.294 226 F C 0.480 175.872 175.800 -0.681 0.000 1.103 226 F CA -0.093 57.639 58.000 -0.447 0.000 1.442 226 F CB 0.405 39.081 39.000 -0.540 0.000 1.097 226 F HN -0.029 nan 8.300 nan 0.000 0.547 227 F N 0.750 120.740 119.950 0.066 0.000 2.523 227 F HA 0.294 4.821 4.527 0.000 0.000 0.322 227 F C -1.696 173.955 175.800 -0.249 0.000 1.361 227 F CA -2.372 55.559 58.000 -0.115 0.000 1.151 227 F CB 0.004 38.874 39.000 -0.218 0.000 1.391 227 F HN -0.234 nan 8.300 nan 0.000 0.566 228 P HA -0.152 nan 4.420 nan 0.000 0.216 228 P C 1.769 179.020 177.300 -0.082 0.000 1.150 228 P CA 1.608 64.670 63.100 -0.063 0.000 0.837 228 P CB 0.312 31.982 31.700 -0.050 0.000 0.786 229 G N 0.017 108.777 108.800 -0.065 0.000 2.418 229 G HA2 -0.211 3.749 3.960 0.000 0.000 0.217 229 G HA3 -0.211 3.749 3.960 0.000 0.000 0.217 229 G C 1.755 176.595 174.900 -0.100 0.000 1.158 229 G CA 0.939 46.008 45.100 -0.051 0.000 0.771 229 G HN 0.254 nan 8.290 nan 0.000 0.545 230 S N 1.069 116.627 115.700 -0.236 0.000 2.371 230 S HA 0.086 4.557 4.470 0.000 0.000 0.224 230 S C 2.758 177.107 174.600 -0.420 0.000 1.029 230 S CA 0.932 58.898 58.200 -0.391 0.000 0.978 230 S CB -0.351 62.375 63.200 -0.791 0.000 0.833 230 S HN 0.557 nan 8.310 nan 0.000 0.466 231 A N 1.950 124.447 122.820 -0.539 0.000 2.076 231 A HA -0.218 4.102 4.320 0.000 0.000 0.220 231 A C 2.132 179.741 177.584 0.042 0.000 1.160 231 A CA 1.684 53.680 52.037 -0.069 0.000 0.653 231 A CB -0.579 18.448 19.000 0.044 0.000 0.801 231 A HN 0.758 nan 8.150 nan 0.000 0.455 232 Q N -0.903 118.891 119.800 -0.009 0.000 2.339 232 Q HA -0.009 4.331 4.340 0.000 0.000 0.205 232 Q C 1.748 177.775 176.000 0.045 0.000 0.925 232 Q CA 1.205 57.023 55.803 0.025 0.000 0.898 232 Q CB -0.416 28.328 28.738 0.009 0.000 1.013 232 Q HN 0.590 nan 8.270 nan 0.000 0.504 233 S N -0.572 115.155 115.700 0.046 0.000 2.522 233 S HA 0.099 4.570 4.470 0.000 0.000 0.227 233 S C 0.539 175.215 174.600 0.126 0.000 0.986 233 S CA -0.016 58.232 58.200 0.079 0.000 0.929 233 S CB 0.161 63.411 63.200 0.083 0.000 0.769 233 S HN 0.491 nan 8.310 nan 0.000 0.529 234 C N 0.738 120.122 119.300 0.140 0.000 3.006 234 C HA 0.432 4.892 4.460 0.000 0.000 0.359 234 C C 1.137 176.223 174.990 0.160 0.000 1.103 234 C CA -0.635 58.482 59.018 0.166 0.000 1.286 234 C CB 1.048 28.923 27.740 0.225 0.000 1.694 234 C HN 0.539 nan 8.230 nan 0.000 0.511 235 E N 2.773 123.049 120.200 0.128 0.000 2.038 235 E HA -0.109 4.241 4.350 0.000 0.000 0.195 235 E C 1.073 177.745 176.600 0.119 0.000 1.000 235 E CA 1.597 58.068 56.400 0.118 0.000 0.803 235 E CB 0.087 29.843 29.700 0.093 0.000 0.750 235 E HN 0.741 nan 8.360 nan 0.000 0.448 236 A N 1.074 123.941 122.820 0.079 0.000 3.158 236 A HA 0.243 4.563 4.320 0.000 0.000 0.319 236 A C 0.677 178.183 177.584 -0.130 0.000 1.204 236 A CA -0.532 51.508 52.037 0.004 0.000 0.992 236 A CB -0.858 18.169 19.000 0.044 0.000 1.110 236 A HN 0.362 nan 8.150 nan 0.000 0.519 237 F N -0.283 119.530 119.950 -0.227 0.000 2.269 237 F HA -0.121 4.406 4.527 0.000 0.000 0.301 237 F C 1.170 176.697 175.800 -0.454 0.000 1.082 237 F CA 1.094 58.742 58.000 -0.588 0.000 1.360 237 F CB -0.577 38.231 39.000 -0.321 0.000 1.041 237 F HN 0.300 nan 8.300 nan 0.000 0.512 238 L N 0.436 121.154 121.223 -0.842 0.000 2.349 238 L HA -0.121 4.220 4.340 0.000 0.000 0.220 238 L C 2.493 179.307 176.870 -0.094 0.000 1.130 238 L CA 1.019 55.583 54.840 -0.459 0.000 0.791 238 L CB -0.640 41.208 42.059 -0.352 0.000 0.918 238 L HN 0.196 nan 8.230 nan 0.000 0.444 239 R N -0.972 119.477 120.500 -0.085 0.000 2.280 239 R HA -0.094 4.246 4.340 0.000 0.000 0.207 239 R C 1.739 178.125 176.300 0.144 0.000 1.043 239 R CA 0.598 56.733 56.100 0.059 0.000 1.006 239 R CB -0.295 30.052 30.300 0.079 0.000 0.885 239 R HN 0.585 nan 8.270 nan 0.000 0.467 240 H N 0.719 119.828 119.070 0.065 0.000 2.545 240 H HA 0.036 4.592 4.556 0.001 0.000 0.282 240 H C 0.139 175.478 175.328 0.017 0.000 1.020 240 H CA 0.048 56.127 56.048 0.051 0.000 1.243 240 H CB 0.160 29.964 29.762 0.070 0.000 1.377 240 H HN -0.028 nan 8.280 nan 0.000 0.581 241 K N -0.301 120.175 120.400 0.127 0.000 3.148 241 K HA -0.225 4.095 4.320 0.000 0.000 0.267 241 K C -0.011 176.617 176.600 0.046 0.000 0.996 241 K CA 0.597 56.920 56.287 0.060 0.000 0.737 241 K CB -1.063 31.421 32.500 -0.027 0.000 1.308 241 K HN 0.466 nan 8.250 nan 0.000 0.470 242 M N -0.853 118.771 119.600 0.040 0.000 2.289 242 M HA 0.024 4.504 4.480 0.000 0.000 0.335 242 M C -0.201 176.067 176.300 -0.053 0.000 0.961 242 M CA 0.138 55.416 55.300 -0.038 0.000 1.018 242 M CB 1.359 33.894 32.600 -0.109 0.000 1.678 242 M HN -0.018 nan 8.290 nan 0.000 0.589 243 T N 2.552 117.104 114.554 -0.004 0.000 2.758 243 T HA 0.621 4.971 4.350 0.000 0.000 0.285 243 T C -0.426 174.394 174.700 0.201 0.000 0.981 243 T CA -0.253 61.837 62.100 -0.016 0.000 0.965 243 T CB 1.349 70.153 68.868 -0.106 0.000 0.927 243 T HN 0.120 nan 8.240 nan 0.000 0.448 244 L N 4.564 125.958 121.223 0.285 0.000 2.333 244 L HA 0.654 4.995 4.340 0.000 0.000 0.280 244 L C -0.554 176.666 176.870 0.584 0.000 1.004 244 L CA -0.887 54.230 54.840 0.461 0.000 0.820 244 L CB 1.486 43.783 42.059 0.397 0.000 1.247 244 L HN 0.517 nan 8.230 nan 0.000 0.416 245 I N 1.976 122.932 120.570 0.643 0.000 2.499 245 I HA 0.249 4.419 4.170 0.000 0.000 0.288 245 I C 0.280 176.405 176.117 0.015 0.000 1.048 245 I CA -0.451 61.024 61.300 0.292 0.000 1.062 245 I CB 2.356 40.380 38.000 0.040 0.000 1.238 245 I HN 0.645 nan 8.210 nan 0.000 0.426 246 S N 6.736 122.136 115.700 -0.499 0.000 2.593 246 S HA 0.336 4.806 4.470 0.000 0.000 0.269 246 S C -1.488 172.584 174.600 -0.879 0.000 1.334 246 S CA -0.914 56.429 58.200 -1.429 0.000 1.015 246 S CB 0.954 63.339 63.200 -1.358 0.000 0.912 246 S HN 0.525 nan 8.310 nan 0.000 0.541 247 P HA -0.094 nan 4.420 nan 0.000 0.220 247 P C 1.517 178.647 177.300 -0.283 0.000 1.148 247 P CA 0.959 63.650 63.100 -0.683 0.000 0.803 247 P CB -0.066 31.448 31.700 -0.311 0.000 0.782 248 L N -1.679 119.379 121.223 -0.276 0.000 2.093 248 L HA -0.094 4.247 4.340 0.000 0.000 0.208 248 L C 2.765 179.596 176.870 -0.064 0.000 1.085 248 L CA 1.125 55.903 54.840 -0.104 0.000 0.755 248 L CB -0.774 41.218 42.059 -0.111 0.000 0.904 248 L HN -0.054 nan 8.230 nan 0.000 0.435 249 M N -0.431 119.092 119.600 -0.129 0.000 2.175 249 M HA -0.130 4.350 4.480 0.000 0.000 0.264 249 M C 2.309 178.678 176.300 0.114 0.000 1.063 249 M CA 1.595 56.901 55.300 0.010 0.000 1.119 249 M CB -0.759 31.776 32.600 -0.108 0.000 1.377 249 M HN 0.232 nan 8.290 nan 0.000 0.415 250 L N -0.535 120.654 121.223 -0.058 0.000 2.056 250 L HA -0.233 4.107 4.340 0.000 0.000 0.207 250 L C 2.548 179.524 176.870 0.177 0.000 1.078 250 L CA 1.247 56.081 54.840 -0.012 0.000 0.749 250 L CB -0.749 41.145 42.059 -0.274 0.000 0.901 250 L HN 0.312 nan 8.230 nan 0.000 0.433 251 K N 1.015 121.552 120.400 0.229 0.000 2.026 251 K HA -0.255 4.065 4.320 0.000 0.000 0.208 251 K C 2.246 178.897 176.600 0.086 0.000 1.048 251 K CA 1.637 58.053 56.287 0.215 0.000 0.929 251 K CB -0.035 32.589 32.500 0.207 0.000 0.713 251 K HN 0.083 nan 8.250 nan 0.000 0.439 252 K N -0.389 120.041 120.400 0.050 0.000 2.152 252 K HA -0.180 4.140 4.320 0.000 0.000 0.206 252 K C 0.785 177.223 176.600 -0.270 0.000 1.048 252 K CA 1.498 57.724 56.287 -0.102 0.000 0.933 252 K CB -0.039 32.391 32.500 -0.117 0.000 0.721 252 K HN 0.237 nan 8.250 nan 0.000 0.447 253 Y N -0.114 120.192 120.300 0.010 0.000 2.571 253 Y HA 0.256 4.807 4.550 0.001 0.000 0.275 253 Y C 0.972 176.858 175.900 -0.024 0.000 1.179 253 Y CA 0.142 58.237 58.100 -0.008 0.000 1.242 253 Y CB 0.823 39.277 38.460 -0.010 0.000 1.126 253 Y HN 0.271 nan 8.280 nan 0.000 0.524 254 G N 1.330 110.166 108.800 0.060 0.000 2.249 254 G HA2 -0.312 3.649 3.960 0.000 0.000 0.273 254 G HA3 -0.312 3.649 3.960 0.000 0.000 0.273 254 G C -0.003 174.903 174.900 0.010 0.000 1.036 254 G CA 0.090 45.202 45.100 0.021 0.000 0.824 254 G HN 0.411 nan 8.290 nan 0.000 0.504 255 I N 2.323 122.929 120.570 0.060 0.000 2.297 255 I HA 0.223 4.393 4.170 0.000 0.000 0.291 255 I C -1.482 174.698 176.117 0.105 0.000 1.033 255 I CA -2.200 59.112 61.300 0.020 0.000 1.253 255 I CB 1.240 39.228 38.000 -0.019 0.000 1.396 255 I HN -0.031 nan 8.210 nan 0.000 0.476 256 P HA 0.155 nan 4.420 nan 0.000 0.268 256 P C -0.986 176.446 177.300 0.219 0.000 1.204 256 P CA 0.356 63.459 63.100 0.006 0.000 0.768 256 P CB 0.563 32.165 31.700 -0.163 0.000 0.842 257 F N -0.455 119.546 119.950 0.086 0.000 2.817 257 F HA 0.756 5.284 4.527 0.001 0.000 0.317 257 F C -1.903 174.014 175.800 0.194 0.000 1.168 257 F CA -1.046 57.061 58.000 0.179 0.000 0.911 257 F CB 1.217 40.361 39.000 0.240 0.000 1.337 257 F HN 0.163 nan 8.300 nan 0.000 0.464 258 D N 0.257 120.923 120.400 0.442 0.000 2.596 258 D HA 0.457 5.097 4.640 0.000 0.000 0.234 258 D C -1.882 174.699 176.300 0.468 0.000 1.181 258 D CA -0.553 53.600 54.000 0.255 0.000 0.856 258 D CB 2.761 43.642 40.800 0.135 0.000 1.498 258 D HN 0.826 nan 8.370 nan 0.000 0.446 259 K N -0.171 120.412 120.400 0.305 0.000 2.385 259 K HA 0.819 5.139 4.320 0.000 0.000 0.248 259 K C -1.443 175.161 176.600 0.007 0.000 0.955 259 K CA -0.996 55.401 56.287 0.183 0.000 0.816 259 K CB 2.721 35.355 32.500 0.223 0.000 1.250 259 K HN 0.141 nan 8.250 nan 0.000 0.434 260 V N 0.657 120.521 119.914 -0.082 0.000 3.048 260 V HA 0.418 4.539 4.120 0.000 0.000 0.303 260 V C -1.710 174.285 176.094 -0.165 0.000 1.214 260 V CA -0.257 61.963 62.300 -0.133 0.000 0.984 260 V CB 2.710 34.477 31.823 -0.093 0.000 1.054 260 V HN 0.981 nan 8.190 nan 0.000 0.430 261 T N 5.293 119.717 114.554 -0.217 0.000 2.779 261 T HA 0.419 4.769 4.350 0.000 0.000 0.280 261 T C -0.708 173.920 174.700 -0.120 0.000 0.987 261 T CA -0.123 61.866 62.100 -0.185 0.000 0.966 261 T CB 1.269 69.972 68.868 -0.275 0.000 0.933 261 T HN 0.794 nan 8.240 nan 0.000 0.442 262 Q N 2.852 122.620 119.800 -0.053 0.000 2.241 262 Q HA 0.319 4.659 4.340 0.000 0.000 0.254 262 Q C -0.659 175.269 176.000 -0.120 0.000 0.917 262 Q CA -0.438 55.322 55.803 -0.073 0.000 0.919 262 Q CB 0.889 29.649 28.738 0.037 0.000 1.237 262 Q HN 0.606 nan 8.270 nan 0.000 0.434 263 E N 1.390 121.514 120.200 -0.126 0.000 2.263 263 E HA 0.495 4.845 4.350 0.000 0.000 0.264 263 E C -0.912 175.587 176.600 -0.169 0.000 0.923 263 E CA -0.937 55.386 56.400 -0.127 0.000 0.802 263 E CB 1.603 31.259 29.700 -0.074 0.000 1.228 263 E HN 0.801 nan 8.360 nan 0.000 0.417 264 A N 0.509 123.233 122.820 -0.160 0.000 2.587 264 A HA 0.288 4.608 4.320 0.000 0.000 0.235 264 A C 1.201 178.666 177.584 -0.198 0.000 1.044 264 A CA 1.258 53.168 52.037 -0.211 0.000 0.754 264 A CB -0.710 18.233 19.000 -0.094 0.000 0.968 264 A HN 0.890 nan 8.150 nan 0.000 0.509 265 G N 1.488 110.072 108.800 -0.359 0.000 2.176 265 G HA2 -0.195 3.765 3.960 0.000 0.000 0.253 265 G HA3 -0.195 3.765 3.960 0.000 0.000 0.253 265 G C -0.052 174.790 174.900 -0.096 0.000 0.979 265 G CA 0.573 45.587 45.100 -0.142 0.000 0.641 265 G HN 0.929 nan 8.290 nan 0.000 0.530 266 E N -0.714 119.317 120.200 -0.283 0.000 2.207 266 E HA 0.662 5.012 4.350 0.000 0.000 0.270 266 E C -0.789 175.713 176.600 -0.163 0.000 0.927 266 E CA -0.871 55.446 56.400 -0.139 0.000 0.799 266 E CB 1.217 30.848 29.700 -0.114 0.000 1.172 266 E HN 0.134 nan 8.360 nan 0.000 0.404 267 F N 1.698 121.713 119.950 0.107 0.000 2.422 267 F HA 0.397 4.924 4.527 0.000 0.000 0.333 267 F C 0.281 176.096 175.800 0.025 0.000 1.095 267 F CA -0.720 57.391 58.000 0.184 0.000 1.038 267 F CB 1.005 40.213 39.000 0.346 0.000 1.156 267 F HN 0.129 nan 8.300 nan 0.000 0.483 268 M N 4.145 123.828 119.600 0.139 0.000 2.465 268 M HA 0.522 5.003 4.480 0.000 0.000 0.316 268 M C -0.903 175.345 176.300 -0.088 0.000 1.121 268 M CA -0.670 54.509 55.300 -0.201 0.000 0.934 268 M CB 2.154 34.276 32.600 -0.796 0.000 1.692 268 M HN 0.446 nan 8.290 nan 0.000 0.444 269 I N 1.542 122.022 120.570 -0.150 0.000 2.499 269 I HA 0.379 4.549 4.170 0.000 0.000 0.288 269 I C -0.046 175.853 176.117 -0.363 0.000 1.048 269 I CA -0.492 60.713 61.300 -0.158 0.000 1.062 269 I CB 2.521 40.463 38.000 -0.098 0.000 1.238 269 I HN 0.731 nan 8.210 nan 0.000 0.426 270 T N 2.762 117.076 114.554 -0.401 0.000 2.859 270 T HA 0.651 5.001 4.350 0.000 0.000 0.281 270 T C -0.550 173.809 174.700 -0.568 0.000 1.005 270 T CA -0.442 61.416 62.100 -0.403 0.000 1.025 270 T CB 0.984 69.572 68.868 -0.468 0.000 0.977 270 T HN 0.127 nan 8.240 nan 0.000 0.458 271 F N 1.958 121.759 119.950 -0.249 0.000 2.403 271 F HA 0.527 5.054 4.527 0.001 0.000 0.326 271 F C -2.110 173.355 175.800 -0.559 0.000 1.081 271 F CA -2.750 54.954 58.000 -0.493 0.000 1.041 271 F CB 0.563 39.383 39.000 -0.300 0.000 1.234 271 F HN 0.370 nan 8.300 nan 0.000 0.503 272 P HA -0.110 nan 4.420 nan 0.000 0.260 272 P C -0.549 176.534 177.300 -0.362 0.000 1.172 272 P CA 0.847 63.572 63.100 -0.625 0.000 0.760 272 P CB -0.150 30.884 31.700 -1.111 0.000 0.773 273 Y N 1.660 121.793 120.300 -0.278 0.000 4.177 273 Y HA -0.224 4.327 4.550 0.000 0.000 0.227 273 Y C 0.538 176.340 175.900 -0.162 0.000 1.154 273 Y CA 1.261 59.259 58.100 -0.170 0.000 1.887 273 Y CB -1.656 36.829 38.460 0.041 0.000 1.594 273 Y HN 0.465 nan 8.280 nan 0.000 0.668 274 G N 1.079 109.764 108.800 -0.193 0.000 2.356 274 G HA2 0.407 4.367 3.960 0.000 0.000 0.312 274 G HA3 0.407 4.367 3.960 0.000 0.000 0.312 274 G C -0.908 173.990 174.900 -0.003 0.000 1.096 274 G CA -0.424 44.647 45.100 -0.048 0.000 0.950 274 G HN 0.284 nan 8.290 nan 0.000 0.428 275 Y N 3.536 123.859 120.300 0.037 0.000 2.377 275 Y HA 0.300 4.851 4.550 0.000 0.000 0.330 275 Y C 1.240 177.421 175.900 0.468 0.000 1.108 275 Y CA 0.190 58.373 58.100 0.138 0.000 1.308 275 Y CB 0.790 39.294 38.460 0.073 0.000 1.216 275 Y HN 0.663 nan 8.280 nan 0.000 0.518 276 H N 0.916 120.212 119.070 0.376 0.000 3.008 276 H HA 0.936 5.492 4.556 0.000 0.000 0.354 276 H C -1.622 173.541 175.328 -0.275 0.000 1.252 276 H CA -1.414 54.742 56.048 0.179 0.000 1.117 276 H CB 1.425 31.386 29.762 0.331 0.000 1.857 276 H HN 0.670 nan 8.280 nan 0.000 0.547 277 A N -0.056 122.384 122.820 -0.632 0.000 2.586 277 A HA 0.832 5.152 4.320 0.000 0.000 0.290 277 A C -0.587 176.160 177.584 -1.395 0.000 1.086 277 A CA -0.192 51.124 52.037 -1.201 0.000 0.665 277 A CB 1.658 19.575 19.000 -1.806 0.000 1.279 277 A HN 1.464 nan 8.150 nan 0.000 0.423 278 G N -1.378 106.194 108.800 -2.046 0.000 2.325 278 G HA2 0.737 4.697 3.960 0.000 0.000 0.295 278 G HA3 0.737 4.697 3.960 0.000 0.000 0.295 278 G C -1.327 173.023 174.900 -0.916 0.000 1.274 278 G CA 0.262 44.531 45.100 -1.385 0.000 0.857 278 G HN 2.142 nan 8.290 nan 0.000 0.499 279 F N -1.436 118.170 119.950 -0.572 0.000 2.686 279 F HA 0.739 5.266 4.527 0.000 0.000 0.311 279 F C -1.025 174.660 175.800 -0.191 0.000 1.128 279 F CA -1.629 56.080 58.000 -0.485 0.000 0.946 279 F CB 1.133 39.494 39.000 -1.065 0.000 1.336 279 F HN 0.375 nan 8.300 nan 0.000 0.457 280 N N 0.742 119.484 118.700 0.069 0.000 2.473 280 N HA 0.183 4.923 4.740 0.000 0.000 0.291 280 N C 0.201 176.028 175.510 0.528 0.000 1.083 280 N CA -0.435 52.711 53.050 0.160 0.000 0.951 280 N CB 1.077 39.594 38.487 0.050 0.000 1.164 280 N HN 0.735 nan 8.380 nan 0.000 0.480 281 H N 0.480 119.744 119.070 0.323 0.000 2.395 281 H HA 0.171 4.728 4.556 0.000 0.000 0.299 281 H C 1.353 177.005 175.328 0.539 0.000 1.070 281 H CA 0.908 57.265 56.048 0.514 0.000 1.356 281 H CB 0.194 30.139 29.762 0.305 0.000 1.401 281 H HN 0.744 nan 8.280 nan 0.000 0.524 282 G N -1.663 107.443 108.800 0.509 0.000 2.500 282 G HA2 0.211 4.171 3.960 0.000 0.000 0.299 282 G HA3 0.211 4.171 3.960 0.000 0.000 0.299 282 G C -1.400 173.734 174.900 0.391 0.000 1.242 282 G CA -0.842 44.527 45.100 0.448 0.000 0.859 282 G HN 0.088 nan 8.290 nan 0.000 0.481 283 F N 2.892 122.998 119.950 0.260 0.000 2.612 283 F HA 0.414 4.941 4.527 0.000 0.000 0.389 283 F C 0.390 176.352 175.800 0.269 0.000 1.055 283 F CA 0.097 58.269 58.000 0.287 0.000 1.232 283 F CB 0.014 39.172 39.000 0.264 0.000 1.044 283 F HN 0.822 nan 8.300 nan 0.000 0.560 284 N N 4.184 122.596 118.700 -0.479 0.000 3.227 284 N HA 0.355 5.095 4.740 0.000 0.000 0.241 284 N C -2.029 173.046 175.510 -0.725 0.000 1.480 284 N CA -0.894 51.816 53.050 -0.566 0.000 0.886 284 N CB 1.125 39.446 38.487 -0.277 0.000 1.406 284 N HN 0.705 nan 8.380 nan 0.000 0.514 285 C N 0.466 119.161 119.300 -1.008 0.000 2.608 285 C HA 0.967 5.427 4.460 0.000 0.000 0.325 285 C C -0.951 173.618 174.990 -0.701 0.000 1.147 285 C CA 0.179 58.598 59.018 -0.998 0.000 1.359 285 C CB 0.085 26.981 27.740 -1.405 0.000 1.912 285 C HN 1.022 nan 8.230 nan 0.000 0.466 286 A N 4.152 126.702 122.820 -0.449 0.000 2.454 286 A HA 0.889 5.209 4.320 0.000 0.000 0.302 286 A C -1.193 176.370 177.584 -0.034 0.000 1.079 286 A CA -0.420 51.462 52.037 -0.258 0.000 0.731 286 A CB 1.488 20.353 19.000 -0.225 0.000 1.299 286 A HN 0.953 nan 8.150 nan 0.000 0.413 287 E N 0.283 120.514 120.200 0.052 0.000 2.266 287 E HA 0.678 5.028 4.350 0.000 0.000 0.268 287 E C -0.684 176.053 176.600 0.227 0.000 0.879 287 E CA -0.343 56.189 56.400 0.221 0.000 0.762 287 E CB 1.681 31.605 29.700 0.373 0.000 1.199 287 E HN 0.995 nan 8.360 nan 0.000 0.422 288 S N 2.282 118.145 115.700 0.273 0.000 2.615 288 S HA 0.749 5.219 4.470 0.000 0.000 0.269 288 S C -0.836 173.864 174.600 0.165 0.000 1.161 288 S CA -0.556 57.773 58.200 0.215 0.000 0.817 288 S CB 2.119 65.425 63.200 0.177 0.000 1.131 288 S HN 0.518 nan 8.310 nan 0.000 0.467 289 T N 0.262 114.874 114.554 0.096 0.000 2.700 289 T HA 0.467 4.818 4.350 0.000 0.000 0.307 289 T C -1.946 172.769 174.700 0.024 0.000 1.580 289 T CA -0.699 61.407 62.100 0.009 0.000 0.992 289 T CB 1.166 70.004 68.868 -0.050 0.000 1.577 289 T HN 0.727 nan 8.240 nan 0.000 0.496 290 N N 0.478 119.156 118.700 -0.037 0.000 2.485 290 N HA 0.810 5.551 4.740 0.000 0.000 0.280 290 N C -0.914 174.579 175.510 -0.029 0.000 1.205 290 N CA -0.266 52.736 53.050 -0.080 0.000 0.959 290 N CB 1.398 39.789 38.487 -0.161 0.000 1.206 290 N HN 0.641 nan 8.380 nan 0.000 0.545 291 F N -2.174 117.630 119.950 -0.243 0.000 2.741 291 F HA 0.838 5.365 4.527 0.000 0.000 0.313 291 F C -1.555 173.998 175.800 -0.412 0.000 1.153 291 F CA -1.208 56.606 58.000 -0.310 0.000 0.931 291 F CB 0.854 39.685 39.000 -0.280 0.000 1.335 291 F HN 0.498 nan 8.300 nan 0.000 0.460 292 A N 0.534 123.232 122.820 -0.204 0.000 2.485 292 A HA 0.928 5.249 4.320 0.000 0.000 0.292 292 A C -1.052 176.456 177.584 -0.127 0.000 1.147 292 A CA -0.701 51.112 52.037 -0.374 0.000 0.750 292 A CB 1.758 20.360 19.000 -0.662 0.000 1.331 292 A HN 0.975 nan 8.150 nan 0.000 0.419 293 T N -0.780 113.782 114.554 0.013 0.000 2.812 293 T HA 0.373 4.723 4.350 0.000 0.000 0.294 293 T C 1.037 175.776 174.700 0.066 0.000 1.159 293 T CA -0.656 61.446 62.100 0.003 0.000 1.008 293 T CB 1.540 70.399 68.868 -0.015 0.000 1.289 293 T HN 0.602 nan 8.240 nan 0.000 0.514 294 R N 0.343 120.803 120.500 -0.066 0.000 2.092 294 R HA 0.012 4.352 4.340 0.000 0.000 0.231 294 R C 2.322 178.606 176.300 -0.027 0.000 1.119 294 R CA 1.014 57.018 56.100 -0.160 0.000 0.970 294 R CB -0.104 30.090 30.300 -0.176 0.000 0.864 294 R HN 0.403 nan 8.270 nan 0.000 0.440 295 R N 0.164 120.705 120.500 0.068 0.000 2.193 295 R HA -0.190 4.150 4.340 0.000 0.000 0.229 295 R C 1.884 178.313 176.300 0.216 0.000 1.110 295 R CA 1.361 57.532 56.100 0.117 0.000 0.988 295 R CB -0.206 30.175 30.300 0.135 0.000 0.871 295 R HN 0.335 nan 8.270 nan 0.000 0.458 296 W N 0.964 122.326 121.300 0.104 0.000 2.402 296 W HA -0.076 4.584 4.660 0.000 0.000 0.286 296 W C 1.304 177.839 176.519 0.027 0.000 1.221 296 W CA 0.938 58.337 57.345 0.090 0.000 1.257 296 W CB -0.206 29.283 29.460 0.048 0.000 1.120 296 W HN -0.012 nan 8.180 nan 0.000 0.551 297 I N 0.970 121.221 120.570 -0.531 0.000 2.113 297 I HA -0.404 3.766 4.170 0.000 0.000 0.242 297 I C 2.566 178.250 176.117 -0.722 0.000 1.057 297 I CA 1.907 62.698 61.300 -0.849 0.000 1.314 297 I CB -0.737 37.030 38.000 -0.387 0.000 1.022 297 I HN -0.020 nan 8.210 nan 0.000 0.408 298 E N 0.246 120.186 120.200 -0.433 0.000 2.085 298 E HA -0.217 4.133 4.350 0.000 0.000 0.194 298 E C 2.158 178.499 176.600 -0.431 0.000 0.994 298 E CA 1.632 57.797 56.400 -0.391 0.000 0.801 298 E CB -0.352 29.135 29.700 -0.355 0.000 0.743 298 E HN 0.565 nan 8.360 nan 0.000 0.453 299 Y N 0.228 120.260 120.300 -0.446 0.000 2.181 299 Y HA -0.132 4.418 4.550 0.000 0.000 0.288 299 Y C 2.533 178.183 175.900 -0.417 0.000 1.146 299 Y CA 1.335 59.231 58.100 -0.339 0.000 1.164 299 Y CB -0.837 37.501 38.460 -0.203 0.000 0.982 299 Y HN 0.128 nan 8.280 nan 0.000 0.515 300 G N 0.147 108.502 108.800 -0.741 0.000 2.469 300 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 300 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 300 G C 1.641 176.370 174.900 -0.285 0.000 1.150 300 G CA 1.082 45.794 45.100 -0.647 0.000 0.763 300 G HN 0.323 nan 8.290 nan 0.000 0.561 301 K N -0.075 120.130 120.400 -0.326 0.000 2.148 301 K HA -0.049 4.271 4.320 0.000 0.000 0.204 301 K C 2.281 178.881 176.600 0.000 0.000 1.050 301 K CA 1.095 57.324 56.287 -0.098 0.000 0.942 301 K CB -0.028 32.383 32.500 -0.147 0.000 0.724 301 K HN 0.389 nan 8.250 nan 0.000 0.446 302 Q N -0.129 119.626 119.800 -0.075 0.000 2.247 302 Q HA 0.213 4.554 4.340 0.000 0.000 0.211 302 Q C -0.271 175.718 176.000 -0.018 0.000 0.861 302 Q CA -0.438 55.336 55.803 -0.049 0.000 0.949 302 Q CB 1.120 29.785 28.738 -0.122 0.000 1.115 302 Q HN 0.153 nan 8.270 nan 0.000 0.507 303 A N 1.100 123.932 122.820 0.019 0.000 2.548 303 A HA 0.174 4.494 4.320 0.000 0.000 0.247 303 A C 0.165 177.798 177.584 0.081 0.000 1.067 303 A CA -0.023 52.059 52.037 0.076 0.000 0.757 303 A CB 0.232 19.311 19.000 0.131 0.000 0.996 303 A HN 0.109 nan 8.150 nan 0.000 0.504 304 V N 5.183 125.151 119.914 0.089 0.000 2.432 304 V HA 0.214 4.335 4.120 0.000 0.000 0.271 304 V C 0.430 176.586 176.094 0.104 0.000 1.046 304 V CA 0.061 62.414 62.300 0.089 0.000 0.945 304 V CB 0.407 32.285 31.823 0.091 0.000 0.992 304 V HN 0.693 nan 8.190 nan 0.000 0.471 305 L N 4.451 125.733 121.223 0.098 0.000 2.352 305 L HA 0.520 4.860 4.340 0.000 0.000 0.269 305 L C 0.497 177.428 176.870 0.102 0.000 1.034 305 L CA -0.552 54.350 54.840 0.104 0.000 0.806 305 L CB 1.607 43.730 42.059 0.106 0.000 1.244 305 L HN 0.805 nan 8.230 nan 0.000 0.447 306 C N 0.795 120.162 119.300 0.112 0.000 2.632 306 C HA 0.231 4.691 4.460 0.000 0.000 0.415 306 C C 1.638 176.708 174.990 0.133 0.000 1.332 306 C CA 0.107 59.204 59.018 0.132 0.000 1.874 306 C CB 0.277 28.127 27.740 0.183 0.000 2.596 306 C HN 0.971 nan 8.230 nan 0.000 0.590 307 S N 4.463 120.242 115.700 0.132 0.000 2.452 307 S HA -0.088 4.382 4.470 0.000 0.000 0.225 307 S C 2.033 176.700 174.600 0.112 0.000 1.057 307 S CA 0.910 59.176 58.200 0.109 0.000 0.949 307 S CB -1.310 61.945 63.200 0.092 0.000 0.836 307 S HN 1.248 nan 8.310 nan 0.000 0.518 308 C N 3.236 122.617 119.300 0.136 0.000 2.359 308 C HA 0.019 4.480 4.460 0.000 0.000 0.279 308 C C 1.578 176.621 174.990 0.090 0.000 1.191 308 C CA 0.113 59.200 59.018 0.114 0.000 1.764 308 C CB -1.856 25.968 27.740 0.139 0.000 2.026 308 C HN 0.485 nan 8.230 nan 0.000 0.442 309 R N 2.157 122.716 120.500 0.099 0.000 2.480 309 R HA 0.103 4.443 4.340 0.000 0.000 0.303 309 R C 0.166 176.506 176.300 0.067 0.000 0.985 309 R CA 0.403 56.539 56.100 0.060 0.000 1.051 309 R CB 0.137 30.469 30.300 0.054 0.000 0.935 309 R HN 0.613 nan 8.270 nan 0.000 0.410 310 K N 2.764 123.194 120.400 0.050 0.000 2.778 310 K HA 0.030 4.350 4.320 0.000 0.000 0.238 310 K C -0.554 176.074 176.600 0.047 0.000 1.233 310 K CA 0.093 56.410 56.287 0.051 0.000 1.195 310 K CB 0.269 32.795 32.500 0.043 0.000 1.743 310 K HN 0.460 nan 8.250 nan 0.000 0.418 311 D N 0.634 121.067 120.400 0.054 0.000 2.811 311 D HA -0.000 4.640 4.640 0.000 0.000 0.370 311 D C -0.581 175.756 176.300 0.061 0.000 1.412 311 D CA -0.159 53.872 54.000 0.051 0.000 0.964 311 D CB 0.157 40.982 40.800 0.042 0.000 1.637 311 D HN 0.377 nan 8.370 nan 0.000 0.377 312 M N 1.108 120.751 119.600 0.073 0.000 2.226 312 M HA 0.226 4.706 4.480 0.000 0.000 0.324 312 M C -0.207 176.142 176.300 0.082 0.000 1.112 312 M CA -0.121 55.230 55.300 0.086 0.000 1.176 312 M CB 1.180 33.842 32.600 0.105 0.000 1.430 312 M HN -0.283 nan 8.290 nan 0.000 0.462 313 V N 5.060 125.024 119.914 0.083 0.000 2.439 313 V HA 0.169 4.289 4.120 0.000 0.000 0.271 313 V C 0.247 176.399 176.094 0.097 0.000 1.040 313 V CA 0.107 62.455 62.300 0.080 0.000 1.002 313 V CB 0.394 32.257 31.823 0.067 0.000 1.000 313 V HN 0.578 nan 8.190 nan 0.000 0.477 314 K N 6.407 126.867 120.400 0.100 0.000 2.545 314 K HA 0.528 4.848 4.320 0.000 0.000 0.252 314 K C -1.244 175.438 176.600 0.136 0.000 0.948 314 K CA -0.465 55.894 56.287 0.120 0.000 0.827 314 K CB 1.610 34.175 32.500 0.109 0.000 1.128 314 K HN 0.581 nan 8.250 nan 0.000 0.429 315 I N 1.810 122.484 120.570 0.173 0.000 2.412 315 I HA 0.139 4.310 4.170 0.000 0.000 0.296 315 I C 0.622 176.894 176.117 0.257 0.000 0.987 315 I CA -0.744 60.684 61.300 0.213 0.000 1.180 315 I CB 1.932 40.083 38.000 0.250 0.000 1.340 315 I HN 0.481 nan 8.210 nan 0.000 0.455 316 S N 6.118 121.974 115.700 0.260 0.000 2.488 316 S HA 0.156 4.626 4.470 0.000 0.000 0.278 316 S C 1.080 175.909 174.600 0.383 0.000 1.259 316 S CA -0.529 57.843 58.200 0.287 0.000 1.061 316 S CB 0.450 63.787 63.200 0.229 0.000 0.910 316 S HN 0.516 nan 8.310 nan 0.000 0.491 317 M N 3.364 123.205 119.600 0.401 0.000 2.506 317 M HA -0.004 4.476 4.480 0.000 0.000 0.260 317 M C 1.744 178.187 176.300 0.238 0.000 1.104 317 M CA 0.515 56.025 55.300 0.351 0.000 1.112 317 M CB -1.159 31.532 32.600 0.152 0.000 1.401 317 M HN 0.755 nan 8.290 nan 0.000 0.473 318 D N 0.509 121.144 120.400 0.391 0.000 2.154 318 D HA -0.198 4.443 4.640 0.000 0.000 0.190 318 D C 1.897 178.290 176.300 0.155 0.000 1.003 318 D CA 1.609 55.862 54.000 0.421 0.000 0.849 318 D CB 0.259 41.343 40.800 0.473 0.000 0.942 318 D HN 0.205 nan 8.370 nan 0.000 0.446 319 V N -0.100 119.841 119.914 0.045 0.000 2.490 319 V HA -0.228 3.892 4.120 0.000 0.000 0.250 319 V C 1.973 177.929 176.094 -0.230 0.000 1.061 319 V CA 1.489 63.692 62.300 -0.162 0.000 1.064 319 V CB -0.545 31.108 31.823 -0.283 0.000 0.670 319 V HN 0.143 nan 8.190 nan 0.000 0.461 320 F N -0.654 119.342 119.950 0.078 0.000 2.187 320 F HA -0.014 4.514 4.527 0.000 0.000 0.295 320 F C 2.294 178.136 175.800 0.071 0.000 1.091 320 F CA 1.741 59.841 58.000 0.167 0.000 1.308 320 F CB -0.633 38.436 39.000 0.113 0.000 1.030 320 F HN 0.005 nan 8.300 nan 0.000 0.487 321 V N 0.410 120.339 119.914 0.025 0.000 2.295 321 V HA -0.276 3.844 4.120 0.000 0.000 0.246 321 V C 2.503 178.589 176.094 -0.013 0.000 1.049 321 V CA 2.015 64.250 62.300 -0.109 0.000 1.024 321 V CB -0.703 30.831 31.823 -0.482 0.000 0.648 321 V HN 0.253 nan 8.190 nan 0.000 0.447 322 R N 0.446 120.859 120.500 -0.146 0.000 2.083 322 R HA -0.233 4.108 4.340 0.000 0.000 0.237 322 R C 2.425 178.571 176.300 -0.257 0.000 1.137 322 R CA 2.259 58.110 56.100 -0.416 0.000 0.951 322 R CB -0.220 29.692 30.300 -0.645 0.000 0.851 322 R HN 0.508 nan 8.270 nan 0.000 0.434 323 K N -0.972 119.289 120.400 -0.230 0.000 2.116 323 K HA -0.059 4.262 4.320 0.000 0.000 0.203 323 K C 1.196 177.518 176.600 -0.463 0.000 1.052 323 K CA 1.130 57.184 56.287 -0.389 0.000 0.952 323 K CB 0.145 32.310 32.500 -0.559 0.000 0.729 323 K HN 0.158 nan 8.250 nan 0.000 0.446 324 F N 0.171 120.105 119.950 -0.027 0.000 2.720 324 F HA 0.236 4.763 4.527 0.000 0.000 0.301 324 F C 0.590 176.381 175.800 -0.015 0.000 1.103 324 F CA -0.218 57.781 58.000 -0.001 0.000 1.291 324 F CB 0.781 39.808 39.000 0.045 0.000 1.086 324 F HN -0.119 nan 8.300 nan 0.000 0.592 325 Q N 1.196 121.071 119.800 0.124 0.000 2.333 325 Q HA 0.158 4.498 4.340 0.000 0.000 0.365 325 Q C -1.915 174.125 176.000 0.067 0.000 0.882 325 Q CA -1.380 54.465 55.803 0.070 0.000 1.124 325 Q CB 0.711 29.464 28.738 0.026 0.000 1.345 325 Q HN 0.084 nan 8.270 nan 0.000 0.409 326 P HA -0.229 nan 4.420 nan 0.000 0.216 326 P C 0.428 177.783 177.300 0.091 0.000 1.150 326 P CA 1.571 64.694 63.100 0.037 0.000 0.843 326 P CB 0.385 32.071 31.700 -0.022 0.000 0.787 327 E N 0.054 120.294 120.200 0.067 0.000 2.409 327 E HA -0.096 4.255 4.350 0.000 0.000 0.198 327 E C 1.695 178.347 176.600 0.086 0.000 1.024 327 E CA 0.835 57.275 56.400 0.066 0.000 0.861 327 E CB -0.679 29.046 29.700 0.041 0.000 0.788 327 E HN 0.383 nan 8.360 nan 0.000 0.521 328 R N -1.167 119.401 120.500 0.113 0.000 2.476 328 R HA 0.180 4.520 4.340 0.000 0.000 0.276 328 R C 0.948 177.374 176.300 0.210 0.000 0.941 328 R CA -0.180 55.995 56.100 0.125 0.000 1.088 328 R CB -0.061 30.289 30.300 0.083 0.000 1.216 328 R HN 0.084 nan 8.270 nan 0.000 0.533 329 Y N 2.576 122.943 120.300 0.112 0.000 2.128 329 Y HA -0.251 4.300 4.550 0.000 0.000 0.284 329 Y C 2.232 178.268 175.900 0.226 0.000 1.154 329 Y CA 1.704 59.921 58.100 0.195 0.000 1.149 329 Y CB 0.047 38.585 38.460 0.131 0.000 0.976 329 Y HN -0.152 nan 8.280 nan 0.000 0.505 330 K N -0.086 120.374 120.400 0.099 0.000 2.009 330 K HA -0.205 4.115 4.320 0.000 0.000 0.210 330 K C 2.133 178.707 176.600 -0.044 0.000 1.049 330 K CA 1.946 58.223 56.287 -0.017 0.000 0.929 330 K CB -0.461 32.069 32.500 0.050 0.000 0.714 330 K HN 0.376 nan 8.250 nan 0.000 0.440 331 L N -0.551 120.689 121.223 0.028 0.000 1.990 331 L HA -0.246 4.094 4.340 0.000 0.000 0.213 331 L C 2.407 179.292 176.870 0.025 0.000 1.072 331 L CA 1.821 56.677 54.840 0.026 0.000 0.755 331 L CB -0.692 41.402 42.059 0.059 0.000 0.889 331 L HN 0.459 nan 8.230 nan 0.000 0.432 332 W N 1.418 122.653 121.300 -0.109 0.000 2.315 332 W HA -0.264 4.396 4.660 0.000 0.000 0.323 332 W C 2.619 179.035 176.519 -0.172 0.000 1.233 332 W CA 1.750 59.024 57.345 -0.117 0.000 1.267 332 W CB -0.259 29.150 29.460 -0.084 0.000 1.160 332 W HN -0.082 nan 8.180 nan 0.000 0.474 333 K N -0.334 119.840 120.400 -0.376 0.000 2.160 333 K HA -0.191 4.129 4.320 0.000 0.000 0.206 333 K C 2.032 178.378 176.600 -0.422 0.000 1.047 333 K CA 1.539 57.473 56.287 -0.589 0.000 0.930 333 K CB -0.598 31.594 32.500 -0.514 0.000 0.720 333 K HN 0.233 nan 8.250 nan 0.000 0.450 334 A N 0.134 122.790 122.820 -0.273 0.000 2.206 334 A HA 0.121 4.441 4.320 0.000 0.000 0.211 334 A C 1.404 178.871 177.584 -0.195 0.000 1.158 334 A CA 0.924 52.848 52.037 -0.189 0.000 0.761 334 A CB -0.373 18.559 19.000 -0.114 0.000 0.801 334 A HN 0.435 nan 8.150 nan 0.000 0.473 335 G N -0.457 108.179 108.800 -0.273 0.000 2.153 335 G HA2 -0.291 3.669 3.960 0.000 0.000 0.252 335 G HA3 -0.291 3.669 3.960 0.000 0.000 0.252 335 G C 0.442 175.269 174.900 -0.122 0.000 0.994 335 G CA 0.748 45.709 45.100 -0.231 0.000 0.698 335 G HN 0.585 nan 8.290 nan 0.000 0.521 336 K N 0.160 120.507 120.400 -0.089 0.000 2.681 336 K HA 0.187 4.507 4.320 0.000 0.000 0.211 336 K C -0.348 176.248 176.600 -0.006 0.000 1.075 336 K CA -0.403 55.858 56.287 -0.043 0.000 1.141 336 K CB 0.637 33.114 32.500 -0.039 0.000 0.896 336 K HN 0.199 nan 8.250 nan 0.000 0.470 337 D N 1.362 121.776 120.400 0.022 0.000 2.428 337 D HA 0.097 4.737 4.640 0.000 0.000 0.221 337 D C 0.007 176.326 176.300 0.032 0.000 1.123 337 D CA -0.188 53.853 54.000 0.068 0.000 0.869 337 D CB 0.563 41.483 40.800 0.199 0.000 1.032 337 D HN 0.064 nan 8.370 nan 0.000 0.506 338 N N 2.232 120.935 118.700 0.004 0.000 2.314 338 N HA -0.015 4.726 4.740 0.000 0.000 0.200 338 N C -0.001 175.487 175.510 -0.037 0.000 1.135 338 N CA -0.008 53.032 53.050 -0.018 0.000 0.835 338 N CB 0.297 38.772 38.487 -0.021 0.000 0.989 338 N HN 0.308 nan 8.380 nan 0.000 0.478 339 T N 1.438 115.969 114.554 -0.038 0.000 2.849 339 T HA 0.020 4.370 4.350 0.000 0.000 0.289 339 T C 0.516 175.151 174.700 -0.110 0.000 1.010 339 T CA 0.330 62.386 62.100 -0.073 0.000 1.161 339 T CB 0.929 69.746 68.868 -0.086 0.000 0.989 339 T HN -0.150 nan 8.240 nan 0.000 0.523 340 V N 5.731 125.570 119.914 -0.124 0.000 2.398 340 V HA 0.365 4.485 4.120 0.000 0.000 0.286 340 V C 0.572 176.531 176.094 -0.226 0.000 1.026 340 V CA -0.857 61.349 62.300 -0.157 0.000 0.868 340 V CB 1.319 33.071 31.823 -0.119 0.000 0.982 340 V HN 0.753 nan 8.190 nan 0.000 0.443 341 I N 3.948 124.318 120.570 -0.333 0.000 2.575 341 I HA 0.208 4.378 4.170 0.000 0.000 0.285 341 I C 0.245 176.056 176.117 -0.510 0.000 1.085 341 I CA 0.258 61.264 61.300 -0.490 0.000 1.403 341 I CB 0.694 38.235 38.000 -0.766 0.000 1.409 341 I HN 0.623 nan 8.210 nan 0.000 0.557 342 D N 5.777 125.933 120.400 -0.407 0.000 2.438 342 D HA 0.100 4.740 4.640 0.000 0.000 0.257 342 D C 0.536 176.735 176.300 -0.167 0.000 1.148 342 D CA -0.458 53.381 54.000 -0.269 0.000 0.902 342 D CB 0.500 41.221 40.800 -0.131 0.000 1.062 342 D HN 0.503 nan 8.370 nan 0.000 0.518 343 H N 2.396 121.489 119.070 0.039 0.000 2.738 343 H HA 0.006 4.562 4.556 0.000 0.000 0.289 343 H C 0.254 175.666 175.328 0.140 0.000 1.106 343 H CA 0.637 56.782 56.048 0.161 0.000 1.225 343 H CB -0.261 29.605 29.762 0.172 0.000 1.292 343 H HN 0.256 nan 8.280 nan 0.000 0.651 344 T N -0.162 114.503 114.554 0.185 0.000 3.475 344 T HA 0.146 4.496 4.350 0.000 0.000 0.310 344 T C 1.553 176.372 174.700 0.198 0.000 0.963 344 T CA -0.252 61.946 62.100 0.162 0.000 0.985 344 T CB 0.172 69.070 68.868 0.050 0.000 1.198 344 T HN 0.150 nan 8.240 nan 0.000 0.508 345 L N 1.599 122.922 121.223 0.167 0.000 2.558 345 L HA 0.209 4.550 4.340 0.000 0.000 0.225 345 L C -0.863 176.027 176.870 0.034 0.000 1.128 345 L CA 0.033 54.917 54.840 0.075 0.000 0.868 345 L CB -0.589 41.480 42.059 0.015 0.000 1.006 345 L HN 0.280 nan 8.230 nan 0.000 0.454 346 P HA 0.000 nan 4.420 nan 0.000 0.216 346 P CA 0.000 63.073 63.100 -0.045 0.000 0.800 346 P CB 0.000 31.596 31.700 -0.173 0.000 0.726