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 3l70_1_C DATA FIRST_RESID 1 DATA SEQUENCE MAPNIRKSHP LLKMINNSLI DLPAPSNISA WWNFGSLLAV CLMTQILTGL DATA SEQUENCE LLAMHYTADT SLAFSSVAHT CRNVQYGWLI RNLHANGASF FFICIFLHIG DATA SEQUENCE RGLYYGSYLY KETWNTGVIL LLTLMATAFV GYVLPWGQMS FWGATVITNL DATA SEQUENCE FSAIPYIGHT LVEWAWGGFS VDNPTLTRFF ALHFLLPFAI AGITIIHLTF DATA SEQUENCE LHESGSNNPL GISSDSDKIP FHPYYSFKDI LGLTLMLTPF LTLALFSPNL DATA SEQUENCE LGDPENFTPA NPLVTPPHIK PEWYFLFAYA ILRSIPNKLG GVLALAASVL DATA SEQUENCE ILFLIPFLHK SKQRTMTFRP LSQTLFWLLV ANLLILTWIG SQPVEHPFII DATA SEQUENCE IGQMASLSYF TILLILFPTI GTLENKMLNY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.609 32.600 0.016 0.000 1.302 2 A N 1.216 124.045 122.820 0.015 0.000 2.384 2 A HA 0.867 5.187 4.320 -0.000 0.000 0.312 2 A C -1.545 176.047 177.584 0.015 0.000 1.113 2 A CA -0.633 51.412 52.037 0.014 0.000 0.779 2 A CB 0.611 19.621 19.000 0.016 0.000 1.307 2 A HN 0.689 nan 8.150 nan 0.000 0.436 3 P HA -0.134 nan 4.420 nan 0.000 0.205 3 P C -0.080 177.227 177.300 0.012 0.000 1.164 3 P CA 1.146 64.253 63.100 0.011 0.000 0.938 3 P CB -0.513 31.193 31.700 0.010 0.000 0.777 4 N N 0.471 119.179 118.700 0.014 0.000 2.514 4 N HA 0.032 4.772 4.740 -0.000 0.000 0.277 4 N C 0.926 176.447 175.510 0.019 0.000 1.126 4 N CA -0.383 52.675 53.050 0.013 0.000 0.978 4 N CB 1.070 39.565 38.487 0.013 0.000 1.106 4 N HN -0.042 nan 8.380 nan 0.000 0.461 5 I N 0.431 121.009 120.570 0.014 0.000 3.241 5 I HA -0.091 4.079 4.170 -0.000 0.000 0.280 5 I C 2.122 178.259 176.117 0.033 0.000 1.320 5 I CA 0.621 61.934 61.300 0.021 0.000 1.413 5 I CB -1.195 36.799 38.000 -0.009 0.000 1.060 5 I HN 0.675 nan 8.210 nan 0.000 0.500 6 R N 1.451 121.966 120.500 0.025 0.000 2.200 6 R HA -0.053 4.287 4.340 -0.000 0.000 0.208 6 R C 1.800 178.128 176.300 0.048 0.000 1.033 6 R CA 0.792 56.910 56.100 0.031 0.000 1.000 6 R CB 0.331 30.642 30.300 0.020 0.000 0.906 6 R HN 0.302 nan 8.270 nan 0.000 0.462 7 K N -0.745 119.681 120.400 0.043 0.000 2.287 7 K HA 0.053 4.373 4.320 -0.000 0.000 0.199 7 K C 2.068 178.692 176.600 0.041 0.000 1.061 7 K CA 0.890 57.199 56.287 0.037 0.000 0.976 7 K CB 0.404 32.919 32.500 0.026 0.000 0.898 7 K HN 0.099 nan 8.250 nan 0.000 0.492 8 S N 0.515 116.245 115.700 0.051 0.000 2.345 8 S HA -0.139 4.331 4.470 -0.000 0.000 0.219 8 S C 0.960 175.598 174.600 0.065 0.000 1.031 8 S CA 0.433 58.662 58.200 0.048 0.000 0.984 8 S CB -0.777 62.451 63.200 0.047 0.000 0.874 8 S HN 0.335 nan 8.310 nan 0.000 0.451 9 H N 5.829 124.898 119.070 -0.002 0.000 3.167 9 H HA 0.094 4.650 4.556 -0.000 0.000 0.306 9 H C -1.470 173.856 175.328 -0.004 0.000 0.965 9 H CA -0.630 55.416 56.048 -0.003 0.000 1.408 9 H CB 0.679 30.439 29.762 -0.003 0.000 1.406 9 H HN 0.104 nan 8.280 nan 0.000 0.576 10 P HA -0.158 nan 4.420 nan 0.000 0.223 10 P C 0.894 178.047 177.300 -0.245 0.000 1.144 10 P CA 1.214 64.135 63.100 -0.297 0.000 0.783 10 P CB 0.538 32.074 31.700 -0.274 0.000 0.771 11 L N -1.608 119.419 121.223 -0.328 0.000 2.435 11 L HA 0.114 4.454 4.340 -0.000 0.000 0.195 11 L C 2.753 179.721 176.870 0.163 0.000 1.072 11 L CA 0.274 55.115 54.840 0.002 0.000 0.833 11 L CB -0.769 41.350 42.059 0.101 0.000 1.081 11 L HN -0.190 nan 8.230 nan 0.000 0.485 12 L N 0.676 122.149 121.223 0.417 0.000 2.081 12 L HA -0.279 4.061 4.340 -0.000 0.000 0.212 12 L C 2.667 179.600 176.870 0.105 0.000 1.080 12 L CA 1.481 56.436 54.840 0.191 0.000 0.754 12 L CB -0.607 41.528 42.059 0.126 0.000 0.893 12 L HN 0.331 nan 8.230 nan 0.000 0.433 13 K N 0.542 121.003 120.400 0.102 0.000 2.074 13 K HA -0.236 4.084 4.320 -0.000 0.000 0.209 13 K C 2.108 178.723 176.600 0.026 0.000 1.048 13 K CA 1.730 58.045 56.287 0.046 0.000 0.926 13 K CB -0.088 32.426 32.500 0.023 0.000 0.713 13 K HN 0.278 nan 8.250 nan 0.000 0.444 14 M N 0.429 120.043 119.600 0.024 0.000 2.132 14 M HA -0.121 4.359 4.480 -0.000 0.000 0.263 14 M C 2.233 178.542 176.300 0.016 0.000 1.065 14 M CA 1.447 56.756 55.300 0.015 0.000 1.122 14 M CB -0.277 32.329 32.600 0.010 0.000 1.365 14 M HN 0.145 nan 8.290 nan 0.000 0.411 15 I N 0.404 120.988 120.570 0.023 0.000 2.286 15 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 15 I C 2.195 178.312 176.117 0.000 0.000 1.115 15 I CA 1.258 62.564 61.300 0.010 0.000 1.392 15 I CB -0.626 37.384 38.000 0.017 0.000 1.065 15 I HN 0.398 nan 8.210 nan 0.000 0.418 16 N N 1.383 120.090 118.700 0.012 0.000 2.171 16 N HA -0.145 4.595 4.740 -0.000 0.000 0.184 16 N C 1.378 176.886 175.510 -0.002 0.000 1.021 16 N CA 1.256 54.314 53.050 0.015 0.000 0.854 16 N CB -0.086 38.416 38.487 0.025 0.000 0.994 16 N HN 0.161 nan 8.380 nan 0.000 0.426 17 N N -0.619 118.070 118.700 -0.018 0.000 2.521 17 N HA -0.008 4.732 4.740 -0.000 0.000 0.188 17 N C 0.274 175.701 175.510 -0.139 0.000 1.146 17 N CA 0.786 53.802 53.050 -0.057 0.000 0.893 17 N CB 0.215 38.677 38.487 -0.042 0.000 0.975 17 N HN 0.458 nan 8.380 nan 0.000 0.451 18 S N -1.694 113.940 115.700 -0.111 0.000 2.817 18 S HA 0.312 4.782 4.470 -0.000 0.000 0.262 18 S C 0.726 175.171 174.600 -0.259 0.000 1.051 18 S CA -0.399 57.709 58.200 -0.153 0.000 1.185 18 S CB 0.331 63.589 63.200 0.097 0.000 1.152 18 S HN 0.101 nan 8.310 nan 0.000 0.653 19 L N 0.349 121.450 121.223 -0.202 0.000 3.664 19 L HA 0.544 4.884 4.340 -0.000 0.000 0.341 19 L C 0.320 177.278 176.870 0.147 0.000 1.247 19 L CA 0.225 54.897 54.840 -0.280 0.000 1.133 19 L CB 0.551 42.516 42.059 -0.157 0.000 1.498 19 L HN 0.241 nan 8.230 nan 0.000 0.628 20 I N -1.524 119.145 120.570 0.166 0.000 3.663 20 I HA 0.098 4.268 4.170 -0.000 0.000 0.263 20 I C 0.412 176.670 176.117 0.236 0.000 1.104 20 I CA 0.143 61.596 61.300 0.256 0.000 1.426 20 I CB 0.709 38.779 38.000 0.117 0.000 1.771 20 I HN -0.090 nan 8.210 nan 0.000 0.402 21 D N 1.715 122.194 120.400 0.133 0.000 2.340 21 D HA 0.165 4.805 4.640 -0.000 0.000 0.217 21 D C 0.301 176.652 176.300 0.086 0.000 1.081 21 D CA -0.006 54.058 54.000 0.107 0.000 0.842 21 D CB 0.316 41.154 40.800 0.063 0.000 0.934 21 D HN -0.014 nan 8.370 nan 0.000 0.511 22 L N 1.700 122.974 121.223 0.086 0.000 2.562 22 L HA 0.248 4.588 4.340 -0.000 0.000 0.271 22 L C -2.457 174.472 176.870 0.098 0.000 1.167 22 L CA -1.230 53.621 54.840 0.018 0.000 0.917 22 L CB 0.276 42.290 42.059 -0.076 0.000 1.187 22 L HN -0.233 nan 8.230 nan 0.000 0.482 23 P HA 0.243 nan 4.420 nan 0.000 0.270 23 P C -1.180 176.165 177.300 0.076 0.000 1.242 23 P CA 0.112 63.254 63.100 0.069 0.000 0.768 23 P CB 0.832 32.549 31.700 0.029 0.000 0.820 24 A N 5.751 128.649 122.820 0.129 0.000 2.374 24 A HA 0.727 5.047 4.320 -0.000 0.000 0.317 24 A C -2.686 174.931 177.584 0.054 0.000 1.094 24 A CA -2.262 49.822 52.037 0.079 0.000 0.765 24 A CB 0.685 19.748 19.000 0.106 0.000 1.268 24 A HN 0.273 nan 8.150 nan 0.000 0.438 25 P HA 0.046 nan 4.420 nan 0.000 0.267 25 P C 0.926 178.219 177.300 -0.012 0.000 1.200 25 P CA 0.360 63.416 63.100 -0.074 0.000 0.772 25 P CB 0.804 32.391 31.700 -0.188 0.000 0.855 26 S N 1.147 116.825 115.700 -0.036 0.000 2.489 26 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 26 S C 1.086 175.648 174.600 -0.063 0.000 0.995 26 S CA 0.648 58.812 58.200 -0.059 0.000 0.934 26 S CB -0.758 62.368 63.200 -0.123 0.000 0.771 26 S HN 0.578 nan 8.310 nan 0.000 0.522 27 N N 2.010 120.651 118.700 -0.099 0.000 2.238 27 N HA 0.112 4.852 4.740 -0.000 0.000 0.222 27 N C 0.361 175.738 175.510 -0.221 0.000 1.133 27 N CA -0.480 52.495 53.050 -0.125 0.000 0.854 27 N CB -0.435 37.984 38.487 -0.113 0.000 1.041 27 N HN 0.716 nan 8.380 nan 0.000 0.510 28 I N 0.027 120.412 120.570 -0.309 0.000 2.648 28 I HA 0.200 4.370 4.170 -0.000 0.000 0.284 28 I C 0.680 176.691 176.117 -0.177 0.000 1.153 28 I CA -0.722 60.204 61.300 -0.624 0.000 1.426 28 I CB 0.773 38.164 38.000 -1.015 0.000 1.381 28 I HN 0.031 nan 8.210 nan 0.000 0.571 29 S N 4.646 120.310 115.700 -0.060 0.000 2.607 29 S HA 0.553 5.023 4.470 -0.000 0.000 0.272 29 S C 1.349 176.071 174.600 0.204 0.000 1.166 29 S CA -0.245 58.041 58.200 0.142 0.000 1.021 29 S CB 1.173 64.513 63.200 0.233 0.000 1.113 29 S HN 0.896 nan 8.310 nan 0.000 0.531 30 A N -0.611 122.219 122.820 0.017 0.000 2.070 30 A HA 0.019 4.339 4.320 -0.000 0.000 0.220 30 A C 1.695 179.180 177.584 -0.166 0.000 1.159 30 A CA 0.941 52.885 52.037 -0.154 0.000 0.656 30 A CB -1.264 17.538 19.000 -0.330 0.000 0.800 30 A HN 0.885 nan 8.150 nan 0.000 0.453 31 W N -1.421 120.047 121.300 0.281 0.000 2.468 31 W HA -0.086 4.574 4.660 -0.000 0.000 0.262 31 W C 1.790 178.423 176.519 0.190 0.000 1.241 31 W CA -0.127 57.410 57.345 0.320 0.000 1.232 31 W CB -0.145 29.464 29.460 0.248 0.000 1.124 31 W HN 0.455 nan 8.180 nan 0.000 0.597 32 W N 0.157 121.564 121.300 0.178 0.000 3.256 32 W HA 0.005 4.665 4.660 -0.000 0.000 0.269 32 W C 0.738 177.291 176.519 0.056 0.000 1.310 32 W CA 0.236 57.657 57.345 0.126 0.000 1.673 32 W CB -0.437 29.034 29.460 0.018 0.000 1.115 32 W HN -0.058 nan 8.180 nan 0.000 0.686 33 N N -0.147 118.564 118.700 0.019 0.000 2.463 33 N HA -0.055 4.685 4.740 -0.000 0.000 0.181 33 N C 1.102 176.458 175.510 -0.256 0.000 1.078 33 N CA 0.794 53.748 53.050 -0.160 0.000 0.902 33 N CB -0.513 37.762 38.487 -0.354 0.000 0.970 33 N HN -0.054 nan 8.380 nan 0.000 0.451 34 F N -0.079 119.966 119.950 0.158 0.000 2.367 34 F HA 0.190 4.717 4.527 -0.000 0.000 0.298 34 F C 2.370 178.156 175.800 -0.022 0.000 1.094 34 F CA 0.440 58.493 58.000 0.089 0.000 1.409 34 F CB -0.833 38.264 39.000 0.162 0.000 1.064 34 F HN 0.031 nan 8.300 nan 0.000 0.528 35 G N 0.116 109.029 108.800 0.189 0.000 2.433 35 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.216 35 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.216 35 G C 1.852 176.755 174.900 0.005 0.000 1.186 35 G CA 1.323 46.440 45.100 0.028 0.000 0.779 35 G HN 0.425 nan 8.290 nan 0.000 0.543 36 S N 0.746 116.491 115.700 0.075 0.000 2.383 36 S HA -0.026 4.444 4.470 -0.000 0.000 0.229 36 S C 2.374 176.982 174.600 0.014 0.000 1.030 36 S CA 1.256 59.495 58.200 0.064 0.000 1.002 36 S CB -0.466 62.815 63.200 0.135 0.000 0.829 36 S HN 0.282 nan 8.310 nan 0.000 0.467 37 L N 0.687 121.921 121.223 0.018 0.000 2.083 37 L HA -0.023 4.317 4.340 -0.000 0.000 0.209 37 L C 2.680 179.504 176.870 -0.077 0.000 1.083 37 L CA 1.076 55.941 54.840 0.041 0.000 0.752 37 L CB -0.643 41.481 42.059 0.109 0.000 0.899 37 L HN 0.312 nan 8.230 nan 0.000 0.433 38 L N -0.433 120.691 121.223 -0.165 0.000 2.046 38 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 38 L C 2.895 179.529 176.870 -0.392 0.000 1.077 38 L CA 1.270 55.890 54.840 -0.366 0.000 0.747 38 L CB -0.695 41.167 42.059 -0.329 0.000 0.896 38 L HN 0.259 nan 8.230 nan 0.000 0.432 39 A N -0.408 122.290 122.820 -0.203 0.000 1.877 39 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 39 A C 2.308 179.795 177.584 -0.161 0.000 1.186 39 A CA 1.867 53.816 52.037 -0.146 0.000 0.620 39 A CB -0.888 18.073 19.000 -0.064 0.000 0.822 39 A HN 0.191 nan 8.150 nan 0.000 0.443 40 V N -1.110 118.729 119.914 -0.125 0.000 2.407 40 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 40 V C 2.663 178.653 176.094 -0.174 0.000 1.055 40 V CA 1.871 64.109 62.300 -0.104 0.000 1.049 40 V CB -1.077 30.716 31.823 -0.049 0.000 0.662 40 V HN 0.789 nan 8.190 nan 0.000 0.455 41 C N -0.249 118.884 119.300 -0.279 0.000 2.413 41 C HA -0.171 4.289 4.460 -0.000 0.000 0.276 41 C C 2.678 177.370 174.990 -0.497 0.000 1.236 41 C CA 1.524 60.281 59.018 -0.435 0.000 1.735 41 C CB -1.007 26.298 27.740 -0.724 0.000 2.031 41 C HN 0.607 nan 8.230 nan 0.000 0.474 42 L N 0.692 121.570 121.223 -0.575 0.000 2.042 42 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 42 L C 2.338 179.148 176.870 -0.100 0.000 1.076 42 L CA 2.182 56.908 54.840 -0.189 0.000 0.749 42 L CB -0.672 41.337 42.059 -0.083 0.000 0.893 42 L HN 0.364 nan 8.230 nan 0.000 0.432 43 M N -1.567 117.964 119.600 -0.114 0.000 2.175 43 M HA -0.168 4.312 4.480 -0.000 0.000 0.264 43 M C 1.972 178.239 176.300 -0.055 0.000 1.063 43 M CA 2.054 57.311 55.300 -0.071 0.000 1.119 43 M CB -0.562 32.004 32.600 -0.056 0.000 1.377 43 M HN 0.256 nan 8.290 nan 0.000 0.415 44 T N -0.263 114.252 114.554 -0.065 0.000 2.777 44 T HA -0.121 4.229 4.350 -0.000 0.000 0.266 44 T C 1.906 176.620 174.700 0.024 0.000 1.040 44 T CA 0.921 63.004 62.100 -0.028 0.000 1.141 44 T CB -0.135 68.708 68.868 -0.041 0.000 0.868 44 T HN 0.302 nan 8.240 nan 0.000 0.444 45 Q N 0.648 120.462 119.800 0.024 0.000 2.050 45 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 45 Q C 2.439 178.504 176.000 0.108 0.000 0.980 45 Q CA 1.228 57.086 55.803 0.091 0.000 0.840 45 Q CB -0.624 28.159 28.738 0.075 0.000 0.898 45 Q HN 0.539 nan 8.270 nan 0.000 0.424 46 I N 0.266 120.819 120.570 -0.028 0.000 2.208 46 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 46 I C 2.252 178.332 176.117 -0.062 0.000 1.097 46 I CA 0.644 61.869 61.300 -0.125 0.000 1.363 46 I CB -0.257 37.622 38.000 -0.202 0.000 1.051 46 I HN 0.160 nan 8.210 nan 0.000 0.413 47 L N 0.666 121.877 121.223 -0.020 0.000 1.988 47 L HA -0.206 4.134 4.340 -0.000 0.000 0.207 47 L C 2.813 179.675 176.870 -0.013 0.000 1.071 47 L CA 2.657 57.490 54.840 -0.011 0.000 0.744 47 L CB -1.089 40.964 42.059 -0.009 0.000 0.893 47 L HN 0.435 nan 8.230 nan 0.000 0.433 48 T N -3.413 111.157 114.554 0.027 0.000 2.833 48 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 48 T C 1.964 176.581 174.700 -0.140 0.000 1.054 48 T CA 0.933 63.042 62.100 0.015 0.000 1.135 48 T CB -1.469 67.484 68.868 0.142 0.000 0.869 48 T HN 0.411 nan 8.240 nan 0.000 0.466 49 G N 1.796 110.497 108.800 -0.164 0.000 2.459 49 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.217 49 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.217 49 G C 1.531 176.261 174.900 -0.283 0.000 1.183 49 G CA 0.853 45.696 45.100 -0.430 0.000 0.776 49 G HN 0.520 nan 8.290 nan 0.000 0.552 50 L N -0.066 121.041 121.223 -0.194 0.000 2.042 50 L HA -0.055 4.285 4.340 -0.000 0.000 0.210 50 L C 2.964 179.816 176.870 -0.029 0.000 1.076 50 L CA 0.677 55.440 54.840 -0.128 0.000 0.749 50 L CB -0.395 41.637 42.059 -0.045 0.000 0.893 50 L HN 0.196 nan 8.230 nan 0.000 0.432 51 L N -0.718 120.493 121.223 -0.020 0.000 2.079 51 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 51 L C 2.479 179.408 176.870 0.099 0.000 1.081 51 L CA 1.223 56.091 54.840 0.046 0.000 0.752 51 L CB -0.397 41.672 42.059 0.017 0.000 0.896 51 L HN 0.291 nan 8.230 nan 0.000 0.433 52 L N -0.691 120.527 121.223 -0.008 0.000 2.072 52 L HA -0.131 4.209 4.340 -0.000 0.000 0.205 52 L C 2.872 179.820 176.870 0.131 0.000 1.079 52 L CA 0.960 55.815 54.840 0.025 0.000 0.752 52 L CB -0.682 41.292 42.059 -0.142 0.000 0.906 52 L HN 0.210 nan 8.230 nan 0.000 0.436 53 A N -0.046 122.834 122.820 0.100 0.000 1.986 53 A HA -0.240 4.080 4.320 -0.000 0.000 0.220 53 A C 2.191 179.946 177.584 0.284 0.000 1.171 53 A CA 1.733 53.937 52.037 0.279 0.000 0.640 53 A CB -0.568 18.578 19.000 0.243 0.000 0.811 53 A HN 0.419 nan 8.150 nan 0.000 0.451 54 M N -1.458 118.238 119.600 0.159 0.000 2.686 54 M HA -0.050 4.430 4.480 -0.000 0.000 0.246 54 M C 0.641 176.796 176.300 -0.241 0.000 1.096 54 M CA 0.982 56.275 55.300 -0.013 0.000 1.076 54 M CB -0.165 32.380 32.600 -0.092 0.000 1.504 54 M HN 0.569 nan 8.290 nan 0.000 0.524 55 H N -3.224 115.938 119.070 0.154 0.000 3.230 55 H HA 0.183 4.739 4.556 -0.000 0.000 0.259 55 H C -0.738 174.690 175.328 0.165 0.000 1.195 55 H CA -0.393 55.750 56.048 0.158 0.000 1.112 55 H CB 0.572 30.430 29.762 0.160 0.000 1.638 55 H HN 0.183 nan 8.280 nan 0.000 0.624 56 Y N 1.273 121.622 120.300 0.081 0.000 2.354 56 Y HA 0.497 5.046 4.550 -0.000 0.000 0.322 56 Y C -0.341 175.479 175.900 -0.134 0.000 1.253 56 Y CA -0.442 57.630 58.100 -0.048 0.000 1.272 56 Y CB 1.338 39.714 38.460 -0.139 0.000 1.255 56 Y HN -0.109 nan 8.280 nan 0.000 0.500 57 T N 4.532 118.457 114.554 -1.047 0.000 2.965 57 T HA 0.511 4.861 4.350 -0.000 0.000 0.306 57 T C -0.814 173.186 174.700 -1.167 0.000 0.991 57 T CA -0.494 61.125 62.100 -0.802 0.000 1.001 57 T CB 0.713 69.318 68.868 -0.437 0.000 0.984 57 T HN 0.788 nan 8.240 nan 0.000 0.446 58 A N 3.432 125.740 122.820 -0.853 0.000 2.906 58 A HA 0.529 4.849 4.320 -0.000 0.000 0.289 58 A C -0.022 177.342 177.584 -0.366 0.000 1.675 58 A CA -0.089 51.626 52.037 -0.537 0.000 1.372 58 A CB -0.610 18.276 19.000 -0.189 0.000 1.091 58 A HN 0.807 nan 8.150 nan 0.000 0.579 59 D N 0.218 120.358 120.400 -0.434 0.000 2.977 59 D HA 0.314 4.954 4.640 -0.000 0.000 0.220 59 D C 1.339 177.364 176.300 -0.459 0.000 1.267 59 D CA 0.298 54.077 54.000 -0.369 0.000 0.884 59 D CB 1.345 41.982 40.800 -0.272 0.000 1.667 59 D HN 0.239 nan 8.370 nan 0.000 0.536 60 T N -0.437 113.780 114.554 -0.562 0.000 2.778 60 T HA -0.226 4.124 4.350 -0.000 0.000 0.269 60 T C 1.739 176.264 174.700 -0.292 0.000 1.050 60 T CA 1.647 63.319 62.100 -0.712 0.000 1.137 60 T CB -0.366 68.190 68.868 -0.519 0.000 0.860 60 T HN 0.313 nan 8.240 nan 0.000 0.468 61 S N 0.453 116.034 115.700 -0.199 0.000 2.562 61 S HA 0.275 4.745 4.470 -0.000 0.000 0.221 61 S C 1.555 176.107 174.600 -0.080 0.000 0.975 61 S CA 0.022 58.163 58.200 -0.099 0.000 0.918 61 S CB -0.408 62.738 63.200 -0.090 0.000 0.772 61 S HN 0.592 nan 8.310 nan 0.000 0.531 62 L N -0.624 120.518 121.223 -0.134 0.000 3.076 62 L HA 0.475 4.815 4.340 -0.000 0.000 0.271 62 L C 2.501 179.292 176.870 -0.133 0.000 1.152 62 L CA 0.468 55.237 54.840 -0.119 0.000 0.996 62 L CB -0.389 41.567 42.059 -0.172 0.000 1.453 62 L HN 0.262 nan 8.230 nan 0.000 0.571 63 A N 1.083 123.789 122.820 -0.189 0.000 1.859 63 A HA -0.306 4.014 4.320 -0.000 0.000 0.218 63 A C 2.068 179.709 177.584 0.095 0.000 1.209 63 A CA 2.194 54.140 52.037 -0.152 0.000 0.639 63 A CB -0.945 18.015 19.000 -0.067 0.000 0.835 63 A HN 0.367 nan 8.150 nan 0.000 0.450 64 F N 1.857 121.858 119.950 0.084 0.000 2.065 64 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 64 F C 2.875 178.715 175.800 0.067 0.000 1.112 64 F CA 2.642 60.704 58.000 0.102 0.000 1.212 64 F CB -0.336 38.732 39.000 0.114 0.000 0.975 64 F HN 0.332 nan 8.300 nan 0.000 0.476 65 S N -0.630 115.214 115.700 0.241 0.000 2.423 65 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 65 S C 2.165 176.801 174.600 0.059 0.000 1.014 65 S CA 0.934 59.217 58.200 0.138 0.000 0.965 65 S CB -1.153 62.140 63.200 0.155 0.000 0.785 65 S HN 0.569 nan 8.310 nan 0.000 0.495 66 S N 1.604 117.315 115.700 0.018 0.000 2.383 66 S HA -0.028 4.442 4.470 -0.000 0.000 0.227 66 S C 1.812 176.483 174.600 0.120 0.000 1.026 66 S CA 0.965 59.191 58.200 0.043 0.000 0.981 66 S CB -0.976 62.163 63.200 -0.101 0.000 0.818 66 S HN 0.364 nan 8.310 nan 0.000 0.472 67 V N 2.448 122.397 119.914 0.058 0.000 2.358 67 V HA -0.054 4.066 4.120 -0.000 0.000 0.246 67 V C 3.161 179.222 176.094 -0.055 0.000 1.047 67 V CA 1.596 63.904 62.300 0.012 0.000 1.035 67 V CB -1.445 30.332 31.823 -0.076 0.000 0.658 67 V HN 0.679 nan 8.190 nan 0.000 0.452 68 A N -0.584 122.169 122.820 -0.112 0.000 1.930 68 A HA -0.270 4.050 4.320 -0.000 0.000 0.217 68 A C 2.255 179.854 177.584 0.025 0.000 1.175 68 A CA 1.837 53.832 52.037 -0.070 0.000 0.627 68 A CB -0.872 18.089 19.000 -0.066 0.000 0.815 68 A HN 0.734 nan 8.150 nan 0.000 0.443 69 H N 0.004 119.066 119.070 -0.013 0.000 2.353 69 H HA -0.112 4.444 4.556 -0.000 0.000 0.300 69 H C 1.903 177.225 175.328 -0.009 0.000 1.090 69 H CA 2.045 58.095 56.048 0.004 0.000 1.327 69 H CB -0.308 29.463 29.762 0.015 0.000 1.383 69 H HN 0.395 nan 8.280 nan 0.000 0.508 70 T N 0.539 115.021 114.554 -0.121 0.000 2.652 70 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 70 T C 2.442 177.035 174.700 -0.177 0.000 1.039 70 T CA 1.659 63.627 62.100 -0.220 0.000 1.153 70 T CB -0.757 68.079 68.868 -0.054 0.000 0.863 70 T HN 0.498 nan 8.240 nan 0.000 0.428 71 C N 0.970 120.237 119.300 -0.055 0.000 2.422 71 C HA 0.046 4.506 4.460 -0.000 0.000 0.279 71 C C 2.821 177.841 174.990 0.049 0.000 1.305 71 C CA 0.429 59.476 59.018 0.049 0.000 1.757 71 C CB -1.026 26.764 27.740 0.084 0.000 1.962 71 C HN 0.506 nan 8.230 nan 0.000 0.499 72 R N 0.165 120.648 120.500 -0.029 0.000 2.156 72 R HA 0.076 4.416 4.340 -0.000 0.000 0.207 72 R C 1.533 177.785 176.300 -0.081 0.000 1.040 72 R CA 0.686 56.768 56.100 -0.029 0.000 1.013 72 R CB -0.016 30.281 30.300 -0.005 0.000 0.931 72 R HN 0.534 nan 8.270 nan 0.000 0.465 73 N N -0.364 118.211 118.700 -0.208 0.000 2.516 73 N HA 0.050 4.790 4.740 -0.000 0.000 0.197 73 N C 0.113 175.475 175.510 -0.248 0.000 1.064 73 N CA 0.222 53.136 53.050 -0.227 0.000 0.866 73 N CB 0.510 38.834 38.487 -0.272 0.000 1.255 73 N HN -0.147 nan 8.380 nan 0.000 0.447 74 V N 3.682 123.374 119.914 -0.370 0.000 2.655 74 V HA -0.019 4.101 4.120 -0.000 0.000 0.300 74 V C 0.470 176.437 176.094 -0.211 0.000 1.044 74 V CA -0.206 61.893 62.300 -0.335 0.000 1.095 74 V CB 0.582 32.060 31.823 -0.574 0.000 0.952 74 V HN 0.191 nan 8.190 nan 0.000 0.485 75 Q N 4.407 124.113 119.800 -0.157 0.000 2.247 75 Q HA 0.061 4.401 4.340 -0.000 0.000 0.288 75 Q C 0.218 176.130 176.000 -0.147 0.000 1.079 75 Q CA 0.398 56.089 55.803 -0.187 0.000 0.932 75 Q CB -0.420 28.282 28.738 -0.059 0.000 1.133 75 Q HN 0.772 nan 8.270 nan 0.000 0.377 76 Y N -0.183 120.034 120.300 -0.139 0.000 4.538 76 Y HA -0.340 4.210 4.550 -0.000 0.000 0.225 76 Y C 1.569 177.174 175.900 -0.491 0.000 1.074 76 Y CA 0.518 58.366 58.100 -0.421 0.000 1.942 76 Y CB -1.736 36.515 38.460 -0.349 0.000 1.618 76 Y HN 0.787 nan 8.280 nan 0.000 0.642 77 G N 0.692 109.363 108.800 -0.216 0.000 2.422 77 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.218 77 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.218 77 G C 1.331 176.149 174.900 -0.137 0.000 1.146 77 G CA 0.955 45.941 45.100 -0.190 0.000 0.769 77 G HN 0.822 nan 8.290 nan 0.000 0.547 78 W N 0.607 121.879 121.300 -0.047 0.000 2.374 78 W HA -0.003 4.657 4.660 -0.000 0.000 0.288 78 W C 1.709 178.240 176.519 0.020 0.000 1.218 78 W CA 0.788 58.123 57.345 -0.015 0.000 1.245 78 W CB -0.992 28.454 29.460 -0.022 0.000 1.126 78 W HN 0.195 nan 8.180 nan 0.000 0.545 79 L N 1.729 122.258 121.223 -1.156 0.000 2.044 79 L HA -0.018 4.322 4.340 -0.000 0.000 0.205 79 L C 2.525 179.153 176.870 -0.402 0.000 1.075 79 L CA 1.729 55.919 54.840 -1.082 0.000 0.747 79 L CB -1.027 40.234 42.059 -1.329 0.000 0.903 79 L HN -0.098 nan 8.230 nan 0.000 0.435 80 I N -0.685 119.700 120.570 -0.308 0.000 2.179 80 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 80 I C 2.710 178.810 176.117 -0.029 0.000 1.088 80 I CA 1.023 62.239 61.300 -0.140 0.000 1.357 80 I CB -0.490 37.440 38.000 -0.118 0.000 1.051 80 I HN 0.299 nan 8.210 nan 0.000 0.409 81 R N 1.509 122.000 120.500 -0.016 0.000 2.083 81 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 81 R C 1.853 178.231 176.300 0.131 0.000 1.137 81 R CA 2.057 58.197 56.100 0.066 0.000 0.951 81 R CB -0.953 29.385 30.300 0.064 0.000 0.851 81 R HN 0.522 nan 8.270 nan 0.000 0.434 82 N N 0.251 119.024 118.700 0.123 0.000 2.043 82 N HA -0.181 4.559 4.740 -0.000 0.000 0.193 82 N C 2.054 177.667 175.510 0.171 0.000 1.037 82 N CA 1.517 54.667 53.050 0.167 0.000 0.851 82 N CB -0.229 38.371 38.487 0.187 0.000 1.027 82 N HN 0.163 nan 8.380 nan 0.000 0.422 83 L N 0.049 121.329 121.223 0.094 0.000 2.079 83 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 83 L C 2.444 179.481 176.870 0.277 0.000 1.081 83 L CA 1.219 56.148 54.840 0.147 0.000 0.752 83 L CB -0.550 41.515 42.059 0.011 0.000 0.896 83 L HN 0.312 nan 8.230 nan 0.000 0.433 84 H N -0.233 118.911 119.070 0.123 0.000 2.307 84 H HA -0.070 4.486 4.556 -0.000 0.000 0.303 84 H C 2.170 177.596 175.328 0.163 0.000 1.073 84 H CA 1.539 57.661 56.048 0.124 0.000 1.338 84 H CB 0.066 29.874 29.762 0.077 0.000 1.389 84 H HN 0.255 nan 8.280 nan 0.000 0.503 85 A N 0.260 123.215 122.820 0.225 0.000 1.877 85 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 85 A C 2.181 179.896 177.584 0.219 0.000 1.186 85 A CA 1.978 54.131 52.037 0.193 0.000 0.620 85 A CB -0.708 18.418 19.000 0.211 0.000 0.822 85 A HN 0.650 nan 8.150 nan 0.000 0.443 86 N N -0.475 118.400 118.700 0.291 0.000 2.270 86 N HA -0.006 4.734 4.740 -0.000 0.000 0.181 86 N C 1.735 177.393 175.510 0.247 0.000 1.016 86 N CA 0.799 54.071 53.050 0.371 0.000 0.870 86 N CB -0.236 38.570 38.487 0.532 0.000 0.979 86 N HN 0.483 nan 8.380 nan 0.000 0.431 87 G N 0.530 109.449 108.800 0.198 0.000 2.432 87 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.219 87 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.219 87 G C 1.545 176.438 174.900 -0.012 0.000 1.135 87 G CA 0.810 45.866 45.100 -0.073 0.000 0.767 87 G HN 0.368 nan 8.290 nan 0.000 0.550 88 A N 0.613 123.441 122.820 0.014 0.000 1.933 88 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 88 A C 2.676 180.273 177.584 0.021 0.000 1.175 88 A CA 2.214 54.237 52.037 -0.023 0.000 0.628 88 A CB -0.547 18.440 19.000 -0.021 0.000 0.814 88 A HN 0.306 nan 8.150 nan 0.000 0.444 89 S N -1.648 114.161 115.700 0.182 0.000 2.387 89 S HA -0.053 4.417 4.470 -0.000 0.000 0.226 89 S C 1.596 176.391 174.600 0.325 0.000 1.026 89 S CA 1.112 59.547 58.200 0.392 0.000 0.972 89 S CB -0.434 63.175 63.200 0.681 0.000 0.814 89 S HN 0.617 nan 8.310 nan 0.000 0.477 90 F N 1.162 121.070 119.950 -0.070 0.000 2.171 90 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 90 F C 1.779 177.513 175.800 -0.110 0.000 1.090 90 F CA 1.069 58.943 58.000 -0.210 0.000 1.293 90 F CB -0.290 38.283 39.000 -0.711 0.000 1.013 90 F HN 0.169 nan 8.300 nan 0.000 0.486 91 F N 0.090 119.961 119.950 -0.131 0.000 2.069 91 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 91 F C 2.100 177.564 175.800 -0.559 0.000 1.113 91 F CA 1.733 59.522 58.000 -0.352 0.000 1.214 91 F CB -1.169 37.545 39.000 -0.477 0.000 0.978 91 F HN -0.040 nan 8.300 nan 0.000 0.474 92 F N -0.092 119.676 119.950 -0.304 0.000 2.171 92 F HA -0.192 4.335 4.527 -0.000 0.000 0.300 92 F C 2.422 177.923 175.800 -0.498 0.000 1.090 92 F CA 1.275 58.863 58.000 -0.687 0.000 1.293 92 F CB -0.722 37.651 39.000 -1.045 0.000 1.013 92 F HN -0.087 nan 8.300 nan 0.000 0.486 93 I N -1.033 119.624 120.570 0.145 0.000 2.163 93 I HA -0.378 3.792 4.170 -0.000 0.000 0.243 93 I C 2.435 178.479 176.117 -0.121 0.000 1.085 93 I CA 1.163 62.568 61.300 0.175 0.000 1.347 93 I CB -0.664 37.372 38.000 0.060 0.000 1.044 93 I HN 0.234 nan 8.210 nan 0.000 0.408 94 C N 0.360 119.486 119.300 -0.291 0.000 2.429 94 C HA -0.172 4.288 4.460 -0.000 0.000 0.277 94 C C 2.770 177.628 174.990 -0.220 0.000 1.262 94 C CA 0.635 59.472 59.018 -0.302 0.000 1.733 94 C CB -0.735 26.821 27.740 -0.306 0.000 2.010 94 C HN 0.484 nan 8.230 nan 0.000 0.483 95 I N -0.135 120.285 120.570 -0.250 0.000 2.394 95 I HA -0.170 4.000 4.170 -0.000 0.000 0.251 95 I C 1.928 178.011 176.117 -0.057 0.000 1.136 95 I CA 1.597 62.774 61.300 -0.205 0.000 1.425 95 I CB -0.136 37.635 38.000 -0.382 0.000 1.079 95 I HN 0.190 nan 8.210 nan 0.000 0.425 96 F N 0.376 120.323 119.950 -0.004 0.000 2.259 96 F HA -0.089 4.438 4.527 -0.000 0.000 0.298 96 F C 2.143 177.903 175.800 -0.067 0.000 1.088 96 F CA 1.001 58.995 58.000 -0.010 0.000 1.358 96 F CB -0.957 38.069 39.000 0.044 0.000 1.040 96 F HN -0.004 nan 8.300 nan 0.000 0.505 97 L N -1.159 120.052 121.223 -0.020 0.000 2.109 97 L HA -0.199 4.141 4.340 -0.000 0.000 0.207 97 L C 2.482 179.302 176.870 -0.084 0.000 1.086 97 L CA 1.335 56.055 54.840 -0.201 0.000 0.760 97 L CB -0.877 40.693 42.059 -0.815 0.000 0.910 97 L HN 0.141 nan 8.230 nan 0.000 0.437 98 H N 0.723 119.708 119.070 -0.142 0.000 2.290 98 H HA -0.174 4.382 4.556 -0.000 0.000 0.298 98 H C 2.195 177.546 175.328 0.039 0.000 1.087 98 H CA 2.031 58.097 56.048 0.030 0.000 1.291 98 H CB -0.039 29.745 29.762 0.037 0.000 1.369 98 H HN 0.154 nan 8.280 nan 0.000 0.492 99 I N -0.314 120.318 120.570 0.103 0.000 2.179 99 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 99 I C 2.787 178.981 176.117 0.128 0.000 1.088 99 I CA 1.190 62.538 61.300 0.078 0.000 1.357 99 I CB -0.782 37.280 38.000 0.103 0.000 1.051 99 I HN 0.470 nan 8.210 nan 0.000 0.409 100 G N 1.132 109.986 108.800 0.091 0.000 2.491 100 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.218 100 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.218 100 G C 1.798 176.706 174.900 0.014 0.000 1.180 100 G CA 0.795 45.952 45.100 0.096 0.000 0.774 100 G HN 0.199 nan 8.290 nan 0.000 0.562 101 R N 1.317 121.767 120.500 -0.083 0.000 2.096 101 R HA -0.104 4.236 4.340 -0.000 0.000 0.240 101 R C 2.695 178.978 176.300 -0.028 0.000 1.139 101 R CA 2.297 58.329 56.100 -0.114 0.000 0.952 101 R CB -1.418 28.816 30.300 -0.110 0.000 0.854 101 R HN 0.308 nan 8.270 nan 0.000 0.436 102 G N 1.368 110.160 108.800 -0.013 0.000 2.442 102 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.219 102 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.219 102 G C 1.516 176.489 174.900 0.123 0.000 1.141 102 G CA 0.795 45.957 45.100 0.104 0.000 0.763 102 G HN 0.383 nan 8.290 nan 0.000 0.554 103 L N -0.754 120.581 121.223 0.187 0.000 2.027 103 L HA 0.086 4.426 4.340 -0.000 0.000 0.206 103 L C 2.490 179.322 176.870 -0.064 0.000 1.074 103 L CA 1.656 56.580 54.840 0.140 0.000 0.745 103 L CB -0.825 41.320 42.059 0.142 0.000 0.898 103 L HN 0.302 nan 8.230 nan 0.000 0.433 104 Y N -1.093 118.936 120.300 -0.451 0.000 2.274 104 Y HA -0.265 4.285 4.550 -0.000 0.000 0.290 104 Y C 1.416 176.823 175.900 -0.820 0.000 1.145 104 Y CA 1.916 59.450 58.100 -0.944 0.000 1.203 104 Y CB -0.118 37.433 38.460 -1.515 0.000 0.984 104 Y HN 0.319 nan 8.280 nan 0.000 0.533 105 Y N -0.878 119.303 120.300 -0.199 0.000 2.485 105 Y HA 0.299 4.849 4.550 -0.000 0.000 0.260 105 Y C 1.624 177.300 175.900 -0.373 0.000 1.173 105 Y CA 0.101 58.089 58.100 -0.188 0.000 1.252 105 Y CB 0.487 38.960 38.460 0.022 0.000 1.123 105 Y HN 0.116 nan 8.280 nan 0.000 0.524 106 G N -0.105 108.374 108.800 -0.535 0.000 2.198 106 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.260 106 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.260 106 G C 1.105 175.284 174.900 -1.201 0.000 1.025 106 G CA 0.677 45.011 45.100 -1.276 0.000 0.769 106 G HN 0.382 nan 8.290 nan 0.000 0.507 107 S N -0.551 114.726 115.700 -0.705 0.000 2.419 107 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 107 S C 1.946 176.293 174.600 -0.422 0.000 1.016 107 S CA 1.815 59.747 58.200 -0.447 0.000 0.974 107 S CB -0.412 62.727 63.200 -0.103 0.000 0.786 107 S HN 0.989 nan 8.310 nan 0.000 0.492 108 Y N 0.899 120.941 120.300 -0.430 0.000 2.569 108 Y HA 0.127 4.677 4.550 -0.000 0.000 0.293 108 Y C 1.523 177.127 175.900 -0.493 0.000 1.144 108 Y CA 0.079 57.739 58.100 -0.734 0.000 1.321 108 Y CB -1.051 36.326 38.460 -1.805 0.000 0.982 108 Y HN 0.135 nan 8.280 nan 0.000 0.558 109 L N -0.641 120.227 121.223 -0.592 0.000 2.456 109 L HA -0.132 4.208 4.340 -0.000 0.000 0.224 109 L C 0.310 177.095 176.870 -0.142 0.000 1.148 109 L CA 0.550 55.159 54.840 -0.386 0.000 0.825 109 L CB -0.452 41.269 42.059 -0.564 0.000 0.937 109 L HN 0.244 nan 8.230 nan 0.000 0.450 110 Y N 0.877 121.117 120.300 -0.099 0.000 2.735 110 Y HA 0.084 4.634 4.550 -0.000 0.000 0.354 110 Y C 1.460 177.375 175.900 0.026 0.000 1.288 110 Y CA -1.023 57.066 58.100 -0.018 0.000 1.836 110 Y CB -0.812 37.659 38.460 0.019 0.000 1.920 110 Y HN 0.032 nan 8.280 nan 0.000 0.438 111 K N 0.406 120.883 120.400 0.129 0.000 2.090 111 K HA -0.323 3.997 4.320 -0.000 0.000 0.218 111 K C 1.343 177.989 176.600 0.077 0.000 1.055 111 K CA 2.568 58.905 56.287 0.083 0.000 0.941 111 K CB 0.140 32.650 32.500 0.017 0.000 0.722 111 K HN 0.480 nan 8.250 nan 0.000 0.458 112 E N -0.370 119.766 120.200 -0.107 0.000 2.107 112 E HA -0.081 4.269 4.350 -0.000 0.000 0.191 112 E C 2.025 178.462 176.600 -0.272 0.000 0.982 112 E CA 1.355 57.482 56.400 -0.454 0.000 0.809 112 E CB -0.213 28.707 29.700 -1.300 0.000 0.756 112 E HN 0.221 nan 8.360 nan 0.000 0.459 113 T N 0.678 115.211 114.554 -0.034 0.000 2.746 113 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 113 T C 1.204 176.060 174.700 0.259 0.000 1.039 113 T CA 1.060 63.217 62.100 0.096 0.000 1.142 113 T CB -0.304 68.601 68.868 0.061 0.000 0.866 113 T HN 0.388 nan 8.240 nan 0.000 0.444 114 W N 2.581 123.945 121.300 0.105 0.000 2.354 114 W HA -0.154 4.506 4.660 -0.000 0.000 0.315 114 W C 1.855 178.454 176.519 0.134 0.000 1.206 114 W CA 1.078 58.500 57.345 0.128 0.000 1.290 114 W CB -0.485 29.024 29.460 0.083 0.000 1.152 114 W HN 0.222 nan 8.180 nan 0.000 0.489 115 N N 0.146 119.006 118.700 0.266 0.000 2.104 115 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 115 N C 1.777 177.398 175.510 0.184 0.000 1.024 115 N CA 2.951 56.176 53.050 0.293 0.000 0.853 115 N CB -1.096 37.576 38.487 0.308 0.000 1.008 115 N HN 0.279 nan 8.380 nan 0.000 0.424 116 T N -1.904 112.738 114.554 0.146 0.000 2.833 116 T HA -0.058 4.292 4.350 -0.000 0.000 0.269 116 T C 2.096 176.790 174.700 -0.009 0.000 1.054 116 T CA 1.356 63.548 62.100 0.152 0.000 1.135 116 T CB -0.887 68.161 68.868 0.300 0.000 0.869 116 T HN 0.203 nan 8.240 nan 0.000 0.466 117 G N 1.437 110.204 108.800 -0.056 0.000 2.446 117 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.217 117 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.217 117 G C 1.660 176.342 174.900 -0.364 0.000 1.168 117 G CA 1.069 45.980 45.100 -0.316 0.000 0.771 117 G HN 0.493 nan 8.290 nan 0.000 0.551 118 V N 1.222 120.868 119.914 -0.445 0.000 2.332 118 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 118 V C 2.768 178.703 176.094 -0.266 0.000 1.055 118 V CA 1.576 63.572 62.300 -0.507 0.000 1.038 118 V CB -0.433 30.819 31.823 -0.951 0.000 0.651 118 V HN 0.400 nan 8.190 nan 0.000 0.450 119 I N -0.635 119.888 120.570 -0.079 0.000 2.286 119 I HA -0.243 3.926 4.170 -0.000 0.000 0.248 119 I C 2.347 178.424 176.117 -0.066 0.000 1.115 119 I CA 1.462 62.772 61.300 0.017 0.000 1.392 119 I CB -0.254 37.805 38.000 0.099 0.000 1.065 119 I HN 0.273 nan 8.210 nan 0.000 0.418 120 L N -0.165 120.974 121.223 -0.140 0.000 2.046 120 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 120 L C 2.555 179.312 176.870 -0.188 0.000 1.077 120 L CA 1.032 55.766 54.840 -0.177 0.000 0.747 120 L CB -0.507 41.391 42.059 -0.268 0.000 0.896 120 L HN 0.284 nan 8.230 nan 0.000 0.432 121 L N -0.116 120.994 121.223 -0.188 0.000 1.989 121 L HA -0.233 4.107 4.340 -0.000 0.000 0.211 121 L C 2.345 179.179 176.870 -0.059 0.000 1.071 121 L CA 1.811 56.566 54.840 -0.143 0.000 0.749 121 L CB -0.548 41.447 42.059 -0.106 0.000 0.890 121 L HN 0.095 nan 8.230 nan 0.000 0.431 122 L N -1.076 120.120 121.223 -0.045 0.000 2.012 122 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 122 L C 2.372 179.242 176.870 0.000 0.000 1.073 122 L CA 1.997 56.840 54.840 0.005 0.000 0.748 122 L CB -1.313 40.755 42.059 0.015 0.000 0.891 122 L HN 0.329 nan 8.230 nan 0.000 0.431 123 T N 0.332 114.864 114.554 -0.035 0.000 2.746 123 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 123 T C 1.830 176.484 174.700 -0.077 0.000 1.039 123 T CA 1.331 63.405 62.100 -0.042 0.000 1.142 123 T CB -0.295 68.540 68.868 -0.056 0.000 0.866 123 T HN 0.151 nan 8.240 nan 0.000 0.444 124 L N 0.726 121.847 121.223 -0.169 0.000 2.083 124 L HA 0.027 4.367 4.340 -0.000 0.000 0.209 124 L C 2.216 179.053 176.870 -0.054 0.000 1.083 124 L CA 1.707 56.354 54.840 -0.322 0.000 0.752 124 L CB -0.625 41.032 42.059 -0.668 0.000 0.899 124 L HN 0.255 nan 8.230 nan 0.000 0.433 125 M N -1.053 118.642 119.600 0.159 0.000 2.099 125 M HA -0.116 4.364 4.480 -0.000 0.000 0.262 125 M C 2.339 178.854 176.300 0.358 0.000 1.067 125 M CA 1.636 57.208 55.300 0.453 0.000 1.124 125 M CB -0.616 32.218 32.600 0.389 0.000 1.353 125 M HN 0.416 nan 8.290 nan 0.000 0.410 126 A N 0.199 123.121 122.820 0.169 0.000 1.883 126 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 126 A C 2.207 179.922 177.584 0.219 0.000 1.186 126 A CA 2.372 54.497 52.037 0.147 0.000 0.624 126 A CB -1.278 17.756 19.000 0.056 0.000 0.822 126 A HN 0.463 nan 8.150 nan 0.000 0.444 127 T N 0.402 115.047 114.554 0.150 0.000 2.635 127 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 127 T C 2.199 177.088 174.700 0.316 0.000 1.040 127 T CA 2.000 64.212 62.100 0.187 0.000 1.156 127 T CB -0.544 68.327 68.868 0.004 0.000 0.863 127 T HN 0.635 nan 8.240 nan 0.000 0.430 128 A N 0.594 123.578 122.820 0.274 0.000 1.972 128 A HA 0.008 4.328 4.320 -0.000 0.000 0.219 128 A C 2.002 179.801 177.584 0.359 0.000 1.169 128 A CA 1.221 53.432 52.037 0.290 0.000 0.635 128 A CB -0.878 18.284 19.000 0.271 0.000 0.810 128 A HN 0.500 nan 8.150 nan 0.000 0.446 129 F N 1.243 121.375 119.950 0.304 0.000 2.075 129 F HA -0.184 4.343 4.527 -0.000 0.000 0.297 129 F C 2.334 178.235 175.800 0.168 0.000 1.113 129 F CA 2.291 60.454 58.000 0.272 0.000 1.218 129 F CB -0.386 38.712 39.000 0.164 0.000 0.984 129 F HN 0.120 nan 8.300 nan 0.000 0.472 130 V N -0.757 119.196 119.914 0.065 0.000 2.515 130 V HA 0.003 4.123 4.120 -0.000 0.000 0.250 130 V C 2.434 178.469 176.094 -0.098 0.000 1.058 130 V CA 1.766 63.977 62.300 -0.149 0.000 1.064 130 V CB -1.976 29.746 31.823 -0.169 0.000 0.675 130 V HN 0.396 nan 8.190 nan 0.000 0.461 131 G N -1.027 107.612 108.800 -0.269 0.000 2.421 131 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.216 131 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.216 131 G C 1.509 176.284 174.900 -0.210 0.000 1.171 131 G CA 1.169 45.804 45.100 -0.775 0.000 0.775 131 G HN 0.588 nan 8.290 nan 0.000 0.543 132 Y N 1.247 121.459 120.300 -0.147 0.000 2.241 132 Y HA -0.153 4.397 4.550 -0.000 0.000 0.286 132 Y C 2.834 178.711 175.900 -0.038 0.000 1.166 132 Y CA 1.312 59.369 58.100 -0.073 0.000 1.203 132 Y CB -0.098 38.329 38.460 -0.055 0.000 0.977 132 Y HN 0.060 nan 8.280 nan 0.000 0.529 133 V N -0.008 119.916 119.914 0.016 0.000 2.667 133 V HA -0.290 3.830 4.120 -0.000 0.000 0.252 133 V C 2.352 178.571 176.094 0.208 0.000 1.065 133 V CA 1.503 63.867 62.300 0.107 0.000 1.083 133 V CB -0.726 31.275 31.823 0.296 0.000 0.692 133 V HN 0.403 nan 8.190 nan 0.000 0.468 134 L N 0.877 122.169 121.223 0.115 0.000 2.043 134 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 134 L C 0.164 177.170 176.870 0.227 0.000 1.075 134 L CA 1.776 56.697 54.840 0.134 0.000 0.752 134 L CB -2.171 39.771 42.059 -0.195 0.000 0.891 134 L HN 0.391 nan 8.230 nan 0.000 0.432 135 P HA -0.252 nan 4.420 nan 0.000 0.226 135 P C 0.458 177.953 177.300 0.325 0.000 1.153 135 P CA 0.793 63.960 63.100 0.112 0.000 0.777 135 P CB -0.141 31.498 31.700 -0.101 0.000 0.794 136 W N 0.335 121.667 121.300 0.053 0.000 5.361 136 W HA -0.149 4.511 4.660 -0.000 0.000 0.385 136 W C -0.009 176.614 176.519 0.173 0.000 1.458 136 W CA 0.232 57.639 57.345 0.104 0.000 0.922 136 W CB -1.469 28.057 29.460 0.110 0.000 2.606 136 W HN -0.044 nan 8.180 nan 0.000 1.450 137 G N 0.544 109.406 108.800 0.103 0.000 2.525 137 G HA2 0.178 4.138 3.960 -0.000 0.000 0.287 137 G HA3 0.178 4.138 3.960 -0.000 0.000 0.287 137 G C 0.573 175.446 174.900 -0.045 0.000 1.350 137 G CA 0.081 45.244 45.100 0.105 0.000 1.039 137 G HN 0.189 nan 8.290 nan 0.000 0.513 138 Q N -1.245 118.583 119.800 0.046 0.000 2.079 138 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 138 Q C 2.466 178.642 176.000 0.294 0.000 0.974 138 Q CA 1.185 57.095 55.803 0.178 0.000 0.840 138 Q CB -0.268 28.577 28.738 0.179 0.000 0.898 138 Q HN 0.481 nan 8.270 nan 0.000 0.430 139 M N 0.106 119.828 119.600 0.203 0.000 2.394 139 M HA -0.028 4.452 4.480 -0.000 0.000 0.264 139 M C 1.911 178.350 176.300 0.231 0.000 1.073 139 M CA 0.969 56.430 55.300 0.268 0.000 1.111 139 M CB -0.099 32.689 32.600 0.314 0.000 1.401 139 M HN -0.037 nan 8.290 nan 0.000 0.448 140 S N -0.131 115.570 115.700 0.003 0.000 2.343 140 S HA -0.138 4.332 4.470 -0.000 0.000 0.219 140 S C 1.709 176.233 174.600 -0.128 0.000 1.033 140 S CA 1.596 59.722 58.200 -0.124 0.000 1.014 140 S CB -0.715 62.369 63.200 -0.193 0.000 0.915 140 S HN 0.612 nan 8.310 nan 0.000 0.435 141 F N 0.858 120.535 119.950 -0.454 0.000 2.084 141 F HA -0.076 4.451 4.527 -0.000 0.000 0.296 141 F C 1.811 177.302 175.800 -0.515 0.000 1.111 141 F CA 1.265 58.831 58.000 -0.724 0.000 1.224 141 F CB -0.482 37.864 39.000 -1.090 0.000 0.991 141 F HN 0.210 nan 8.300 nan 0.000 0.471 142 W N 0.404 121.625 121.300 -0.132 0.000 2.402 142 W HA 0.059 4.719 4.660 -0.000 0.000 0.286 142 W C 2.631 179.093 176.519 -0.095 0.000 1.221 142 W CA 1.179 58.444 57.345 -0.134 0.000 1.257 142 W CB -1.107 28.375 29.460 0.037 0.000 1.120 142 W HN 0.126 nan 8.180 nan 0.000 0.551 143 G N 0.146 109.030 108.800 0.141 0.000 2.402 143 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 143 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 143 G C 1.682 176.665 174.900 0.137 0.000 1.162 143 G CA 1.186 46.373 45.100 0.144 0.000 0.777 143 G HN 0.269 nan 8.290 nan 0.000 0.539 144 A N 0.451 123.265 122.820 -0.010 0.000 1.883 144 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 144 A C 2.533 180.173 177.584 0.093 0.000 1.186 144 A CA 2.522 54.595 52.037 0.060 0.000 0.624 144 A CB -1.017 17.918 19.000 -0.109 0.000 0.822 144 A HN 0.299 nan 8.150 nan 0.000 0.444 145 T N -0.335 114.077 114.554 -0.237 0.000 2.643 145 T HA -0.134 4.216 4.350 -0.000 0.000 0.264 145 T C 1.909 176.659 174.700 0.084 0.000 1.045 145 T CA 1.649 63.632 62.100 -0.195 0.000 1.155 145 T CB -0.628 67.918 68.868 -0.535 0.000 0.863 145 T HN 0.129 nan 8.240 nan 0.000 0.420 146 V N 1.893 121.875 119.914 0.115 0.000 2.250 146 V HA -0.191 3.929 4.120 -0.000 0.000 0.250 146 V C 2.526 178.675 176.094 0.092 0.000 1.060 146 V CA 1.521 63.910 62.300 0.148 0.000 1.030 146 V CB -0.604 31.338 31.823 0.198 0.000 0.643 146 V HN 0.430 nan 8.190 nan 0.000 0.445 147 I N 0.868 121.510 120.570 0.120 0.000 2.202 147 I HA -0.179 3.991 4.170 -0.000 0.000 0.242 147 I C 2.816 178.850 176.117 -0.138 0.000 1.091 147 I CA 2.378 63.672 61.300 -0.011 0.000 1.368 147 I CB -1.822 36.220 38.000 0.070 0.000 1.058 147 I HN 0.565 nan 8.210 nan 0.000 0.410 148 T N -1.289 113.349 114.554 0.141 0.000 2.881 148 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 148 T C 1.670 176.361 174.700 -0.014 0.000 1.068 148 T CA 1.078 63.276 62.100 0.163 0.000 1.131 148 T CB -0.465 68.713 68.868 0.516 0.000 0.871 148 T HN 0.180 nan 8.240 nan 0.000 0.479 149 N N 1.100 119.850 118.700 0.083 0.000 2.453 149 N HA 0.108 4.848 4.740 -0.000 0.000 0.183 149 N C 1.737 177.159 175.510 -0.146 0.000 1.041 149 N CA 0.480 53.560 53.050 0.051 0.000 0.900 149 N CB -0.321 38.263 38.487 0.162 0.000 0.961 149 N HN 0.473 nan 8.380 nan 0.000 0.443 150 L N -0.637 120.383 121.223 -0.338 0.000 2.191 150 L HA -0.107 4.233 4.340 -0.000 0.000 0.212 150 L C 1.520 178.123 176.870 -0.444 0.000 1.103 150 L CA 0.964 55.534 54.840 -0.450 0.000 0.769 150 L CB -0.447 41.220 42.059 -0.653 0.000 0.908 150 L HN 0.119 nan 8.230 nan 0.000 0.438 151 F N -0.407 119.480 119.950 -0.105 0.000 2.661 151 F HA -0.108 4.419 4.527 -0.000 0.000 0.298 151 F C 2.617 178.306 175.800 -0.186 0.000 1.137 151 F CA 0.539 58.459 58.000 -0.134 0.000 1.454 151 F CB -0.272 38.650 39.000 -0.130 0.000 1.103 151 F HN 0.137 nan 8.300 nan 0.000 0.577 152 S N 0.055 115.669 115.700 -0.143 0.000 2.555 152 S HA 0.028 4.497 4.470 -0.000 0.000 0.230 152 S C 1.815 176.254 174.600 -0.270 0.000 0.978 152 S CA 0.497 58.484 58.200 -0.356 0.000 0.934 152 S CB -0.289 62.604 63.200 -0.511 0.000 0.766 152 S HN 0.261 nan 8.310 nan 0.000 0.533 153 A N 0.995 123.742 122.820 -0.121 0.000 2.178 153 A HA 0.425 4.745 4.320 -0.000 0.000 0.211 153 A C 0.839 178.399 177.584 -0.041 0.000 1.157 153 A CA -0.191 51.807 52.037 -0.065 0.000 0.780 153 A CB -0.377 18.586 19.000 -0.061 0.000 0.828 153 A HN 0.568 nan 8.150 nan 0.000 0.476 154 I N 1.434 121.993 120.570 -0.019 0.000 2.588 154 I HA 0.111 4.281 4.170 -0.000 0.000 0.283 154 I C -2.243 173.836 176.117 -0.064 0.000 1.119 154 I CA -1.862 59.423 61.300 -0.025 0.000 1.419 154 I CB 0.962 38.969 38.000 0.011 0.000 1.394 154 I HN 0.043 nan 8.210 nan 0.000 0.562 155 P HA 0.012 nan 4.420 nan 0.000 0.265 155 P C -0.258 176.913 177.300 -0.214 0.000 1.193 155 P CA 0.465 63.363 63.100 -0.337 0.000 0.765 155 P CB 0.196 31.504 31.700 -0.655 0.000 0.823 156 Y N 0.990 121.319 120.300 0.048 0.000 2.716 156 Y HA -0.374 4.176 4.550 -0.000 0.000 0.487 156 Y C 1.696 177.623 175.900 0.046 0.000 1.036 156 Y CA 0.990 59.117 58.100 0.045 0.000 3.083 156 Y CB -1.835 36.638 38.460 0.021 0.000 0.923 156 Y HN 0.358 nan 8.280 nan 0.000 0.569 157 I N -0.220 120.457 120.570 0.178 0.000 3.564 157 I HA 0.246 4.416 4.170 -0.000 0.000 0.294 157 I C 1.992 178.143 176.117 0.058 0.000 1.289 157 I CA 0.809 62.161 61.300 0.087 0.000 1.325 157 I CB -0.615 37.402 38.000 0.028 0.000 1.039 157 I HN 0.330 nan 8.210 nan 0.000 0.474 158 G N 1.903 110.741 108.800 0.063 0.000 2.771 158 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.214 158 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.214 158 G C 1.421 176.304 174.900 -0.029 0.000 1.331 158 G CA 1.151 46.250 45.100 -0.003 0.000 0.812 158 G HN 0.488 nan 8.290 nan 0.000 0.628 159 H N 0.244 119.346 119.070 0.053 0.000 2.437 159 H HA -0.118 4.438 4.556 -0.000 0.000 0.296 159 H C 2.871 178.232 175.328 0.054 0.000 1.121 159 H CA 1.805 57.885 56.048 0.054 0.000 1.255 159 H CB -0.519 29.295 29.762 0.086 0.000 1.366 159 H HN 0.292 nan 8.280 nan 0.000 0.512 160 T N 1.561 116.212 114.554 0.161 0.000 2.614 160 T HA -0.134 4.216 4.350 -0.000 0.000 0.263 160 T C 2.243 177.008 174.700 0.110 0.000 1.055 160 T CA 1.102 63.277 62.100 0.124 0.000 1.162 160 T CB -0.606 68.304 68.868 0.071 0.000 0.863 160 T HN 0.132 nan 8.240 nan 0.000 0.414 161 L N 1.489 122.743 121.223 0.052 0.000 2.064 161 L HA -0.145 4.195 4.340 -0.000 0.000 0.216 161 L C 2.363 179.281 176.870 0.080 0.000 1.077 161 L CA 1.705 56.584 54.840 0.065 0.000 0.766 161 L CB -0.851 41.197 42.059 -0.017 0.000 0.890 161 L HN 0.115 nan 8.230 nan 0.000 0.435 162 V N -0.224 119.646 119.914 -0.074 0.000 2.270 162 V HA -0.255 3.865 4.120 -0.000 0.000 0.245 162 V C 2.445 178.264 176.094 -0.459 0.000 1.043 162 V CA 2.115 64.185 62.300 -0.383 0.000 1.014 162 V CB -0.711 30.760 31.823 -0.587 0.000 0.645 162 V HN 0.514 nan 8.190 nan 0.000 0.447 163 E N -1.405 118.713 120.200 -0.136 0.000 2.338 163 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 163 E C 1.856 178.535 176.600 0.130 0.000 1.007 163 E CA 1.168 57.621 56.400 0.087 0.000 0.849 163 E CB -0.128 29.702 29.700 0.217 0.000 0.774 163 E HN 0.796 nan 8.360 nan 0.000 0.506 164 W N 1.359 122.638 121.300 -0.035 0.000 2.480 164 W HA 0.051 4.711 4.660 -0.000 0.000 0.299 164 W C 2.379 178.914 176.519 0.027 0.000 1.187 164 W CA 1.423 58.768 57.345 0.000 0.000 1.347 164 W CB -0.314 29.141 29.460 -0.008 0.000 1.121 164 W HN -0.024 nan 8.180 nan 0.000 0.533 165 A N -0.153 122.679 122.820 0.020 0.000 1.902 165 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 165 A C 1.758 179.373 177.584 0.051 0.000 1.181 165 A CA 1.699 53.716 52.037 -0.034 0.000 0.623 165 A CB -1.515 17.522 19.000 0.061 0.000 0.818 165 A HN 0.484 nan 8.150 nan 0.000 0.443 166 W N -1.270 120.020 121.300 -0.016 0.000 2.436 166 W HA 0.241 4.901 4.660 -0.000 0.000 0.284 166 W C 1.739 178.168 176.519 -0.149 0.000 1.225 166 W CA 0.919 58.216 57.345 -0.080 0.000 1.271 166 W CB -1.208 28.230 29.460 -0.036 0.000 1.114 166 W HN 0.668 nan 8.180 nan 0.000 0.559 167 G N 0.460 109.290 108.800 0.051 0.000 2.160 167 G HA2 0.058 4.018 3.960 -0.000 0.000 0.244 167 G HA3 0.058 4.018 3.960 -0.000 0.000 0.244 167 G C 0.430 175.272 174.900 -0.096 0.000 1.022 167 G CA 0.473 45.526 45.100 -0.079 0.000 0.741 167 G HN 0.723 nan 8.290 nan 0.000 0.508 168 G N -1.948 106.802 108.800 -0.084 0.000 2.392 168 G HA2 0.517 4.477 3.960 -0.000 0.000 0.260 168 G HA3 0.517 4.477 3.960 -0.000 0.000 0.260 168 G C 0.002 174.740 174.900 -0.271 0.000 1.226 168 G CA 0.056 44.943 45.100 -0.356 0.000 0.913 168 G HN 0.466 nan 8.290 nan 0.000 0.483 169 F N 1.857 121.927 119.950 0.200 0.000 2.695 169 F HA 0.514 5.041 4.527 -0.000 0.000 0.303 169 F C 1.260 177.074 175.800 0.024 0.000 1.091 169 F CA 0.448 58.598 58.000 0.249 0.000 1.300 169 F CB 0.859 39.949 39.000 0.150 0.000 1.071 169 F HN 0.606 nan 8.300 nan 0.000 0.578 170 S N -1.805 113.749 115.700 -0.244 0.000 2.636 170 S HA 0.429 4.899 4.470 -0.000 0.000 0.266 170 S C -1.042 172.944 174.600 -1.023 0.000 1.147 170 S CA -1.137 56.464 58.200 -0.998 0.000 0.815 170 S CB 0.995 63.957 63.200 -0.397 0.000 1.119 170 S HN -0.250 nan 8.310 nan 0.000 0.470 171 V N 2.328 121.570 119.914 -1.120 0.000 2.450 171 V HA 0.431 4.551 4.120 -0.000 0.000 0.281 171 V C 0.048 176.118 176.094 -0.040 0.000 1.019 171 V CA 0.883 62.821 62.300 -0.604 0.000 1.062 171 V CB 0.152 31.608 31.823 -0.613 0.000 0.979 171 V HN 0.893 nan 8.190 nan 0.000 0.477 172 D N 3.066 123.460 120.400 -0.010 0.000 2.825 172 D HA 0.188 4.828 4.640 -0.000 0.000 0.327 172 D C 0.926 177.161 176.300 -0.108 0.000 1.277 172 D CA -0.711 53.325 54.000 0.060 0.000 0.950 172 D CB 1.362 42.151 40.800 -0.018 0.000 1.438 172 D HN 0.245 nan 8.370 nan 0.000 0.526 173 N N 0.154 118.744 118.700 -0.183 0.000 2.091 173 N HA -0.104 4.636 4.740 -0.000 0.000 0.193 173 N C -1.292 174.096 175.510 -0.203 0.000 1.021 173 N CA 2.268 55.151 53.050 -0.277 0.000 0.862 173 N CB -0.458 37.898 38.487 -0.219 0.000 1.018 173 N HN 0.257 nan 8.380 nan 0.000 0.429 174 P HA -0.076 nan 4.420 nan 0.000 0.220 174 P C 0.819 178.053 177.300 -0.110 0.000 1.148 174 P CA 1.369 64.405 63.100 -0.106 0.000 0.803 174 P CB -0.127 31.520 31.700 -0.089 0.000 0.782 175 T N 0.544 115.005 114.554 -0.155 0.000 2.812 175 T HA -0.090 4.260 4.350 -0.000 0.000 0.264 175 T C 1.802 176.302 174.700 -0.334 0.000 1.042 175 T CA 0.719 62.656 62.100 -0.271 0.000 1.140 175 T CB -0.881 67.792 68.868 -0.325 0.000 0.870 175 T HN -0.002 nan 8.240 nan 0.000 0.445 176 L N 2.248 123.311 121.223 -0.268 0.000 2.012 176 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 176 L C 2.695 179.587 176.870 0.037 0.000 1.073 176 L CA 2.427 57.162 54.840 -0.175 0.000 0.748 176 L CB -1.480 40.281 42.059 -0.496 0.000 0.891 176 L HN 0.460 nan 8.230 nan 0.000 0.431 177 T N -1.825 112.727 114.554 -0.004 0.000 2.867 177 T HA -0.225 4.125 4.350 -0.000 0.000 0.268 177 T C 1.911 176.741 174.700 0.216 0.000 1.057 177 T CA 1.219 63.390 62.100 0.119 0.000 1.136 177 T CB -0.641 68.251 68.868 0.040 0.000 0.874 177 T HN 0.631 nan 8.240 nan 0.000 0.466 178 R N -0.486 120.117 120.500 0.172 0.000 2.153 178 R HA 0.095 4.435 4.340 -0.000 0.000 0.218 178 R C 1.832 178.384 176.300 0.420 0.000 1.072 178 R CA 0.740 56.976 56.100 0.225 0.000 0.990 178 R CB -0.710 29.680 30.300 0.151 0.000 0.889 178 R HN 0.289 nan 8.270 nan 0.000 0.452 179 F N 0.985 121.045 119.950 0.182 0.000 2.259 179 F HA 0.020 4.547 4.527 -0.000 0.000 0.298 179 F C 2.045 178.033 175.800 0.313 0.000 1.088 179 F CA 0.017 58.153 58.000 0.227 0.000 1.358 179 F CB -0.769 38.356 39.000 0.207 0.000 1.040 179 F HN -0.051 nan 8.300 nan 0.000 0.505 180 F N 0.404 120.569 119.950 0.358 0.000 2.102 180 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 180 F C 2.392 178.388 175.800 0.327 0.000 1.105 180 F CA 1.363 59.559 58.000 0.326 0.000 1.239 180 F CB -0.247 38.952 39.000 0.331 0.000 0.991 180 F HN -0.077 nan 8.300 nan 0.000 0.474 181 A N 0.964 123.891 122.820 0.178 0.000 1.892 181 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 181 A C 2.214 179.841 177.584 0.071 0.000 1.188 181 A CA 1.921 53.960 52.037 0.004 0.000 0.631 181 A CB -1.273 17.753 19.000 0.044 0.000 0.822 181 A HN 0.539 nan 8.150 nan 0.000 0.447 182 L N -1.810 119.502 121.223 0.148 0.000 2.046 182 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 182 L C 2.685 179.647 176.870 0.154 0.000 1.077 182 L CA 1.859 56.776 54.840 0.128 0.000 0.747 182 L CB -0.545 41.572 42.059 0.095 0.000 0.896 182 L HN 0.645 nan 8.230 nan 0.000 0.432 183 H N -0.712 118.420 119.070 0.102 0.000 2.389 183 H HA -0.229 4.327 4.556 -0.000 0.000 0.299 183 H C 1.981 177.367 175.328 0.096 0.000 1.081 183 H CA 1.675 57.780 56.048 0.095 0.000 1.345 183 H CB -0.185 29.665 29.762 0.147 0.000 1.393 183 H HN 0.268 nan 8.280 nan 0.000 0.520 184 F N -0.647 119.215 119.950 -0.147 0.000 2.146 184 F HA -0.156 4.371 4.527 -0.000 0.000 0.298 184 F C 2.167 177.991 175.800 0.040 0.000 1.096 184 F CA 0.835 58.738 58.000 -0.162 0.000 1.275 184 F CB -0.034 38.774 39.000 -0.320 0.000 1.008 184 F HN 0.293 nan 8.300 nan 0.000 0.480 185 L N 0.574 121.995 121.223 0.330 0.000 2.007 185 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 185 L C 2.064 179.076 176.870 0.237 0.000 1.073 185 L CA 1.704 56.732 54.840 0.314 0.000 0.744 185 L CB -1.065 41.079 42.059 0.142 0.000 0.898 185 L HN 0.160 nan 8.230 nan 0.000 0.435 186 L N -0.152 121.125 121.223 0.089 0.000 2.064 186 L HA -0.235 4.105 4.340 -0.000 0.000 0.216 186 L C -0.092 176.740 176.870 -0.064 0.000 1.077 186 L CA 1.728 56.580 54.840 0.020 0.000 0.766 186 L CB -2.222 39.836 42.059 -0.001 0.000 0.890 186 L HN 0.282 nan 8.230 nan 0.000 0.435 187 P HA -0.192 nan 4.420 nan 0.000 0.217 187 P C 1.455 178.523 177.300 -0.387 0.000 1.148 187 P CA 1.559 64.441 63.100 -0.363 0.000 0.828 187 P CB -0.053 31.308 31.700 -0.565 0.000 0.783 188 F N -0.595 119.347 119.950 -0.012 0.000 2.259 188 F HA -0.061 4.466 4.527 -0.000 0.000 0.298 188 F C 2.411 178.211 175.800 0.000 0.000 1.088 188 F CA 0.962 58.965 58.000 0.005 0.000 1.358 188 F CB -1.074 37.943 39.000 0.027 0.000 1.040 188 F HN -0.110 nan 8.300 nan 0.000 0.505 189 A N 0.459 123.352 122.820 0.123 0.000 1.930 189 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 189 A C 2.183 179.779 177.584 0.021 0.000 1.175 189 A CA 1.268 53.348 52.037 0.072 0.000 0.627 189 A CB -0.964 18.068 19.000 0.054 0.000 0.815 189 A HN 0.379 nan 8.150 nan 0.000 0.443 190 I N -0.145 120.408 120.570 -0.029 0.000 2.179 190 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 190 I C 2.995 179.095 176.117 -0.028 0.000 1.088 190 I CA 1.099 62.366 61.300 -0.055 0.000 1.357 190 I CB -0.388 37.551 38.000 -0.103 0.000 1.051 190 I HN 0.359 nan 8.210 nan 0.000 0.409 191 A N 1.038 123.844 122.820 -0.023 0.000 1.883 191 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 191 A C 2.435 180.036 177.584 0.029 0.000 1.186 191 A CA 2.056 54.095 52.037 0.004 0.000 0.624 191 A CB -1.529 17.485 19.000 0.023 0.000 0.822 191 A HN 0.465 nan 8.150 nan 0.000 0.444 192 G N 0.232 109.062 108.800 0.050 0.000 2.511 192 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.216 192 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.216 192 G C 1.511 176.433 174.900 0.037 0.000 1.218 192 G CA 1.245 46.373 45.100 0.048 0.000 0.788 192 G HN 0.493 nan 8.290 nan 0.000 0.560 193 I N 0.889 121.481 120.570 0.036 0.000 2.335 193 I HA -0.194 3.976 4.170 -0.000 0.000 0.251 193 I C 2.911 179.060 176.117 0.053 0.000 1.129 193 I CA 1.444 62.772 61.300 0.046 0.000 1.402 193 I CB -0.622 37.393 38.000 0.025 0.000 1.069 193 I HN 0.112 nan 8.210 nan 0.000 0.424 194 T N 1.330 115.898 114.554 0.022 0.000 2.759 194 T HA -0.115 4.235 4.350 -0.000 0.000 0.269 194 T C 1.930 176.676 174.700 0.077 0.000 1.042 194 T CA 1.117 63.241 62.100 0.040 0.000 1.140 194 T CB -0.082 68.790 68.868 0.007 0.000 0.864 194 T HN 0.173 nan 8.240 nan 0.000 0.455 195 I N 1.205 121.797 120.570 0.036 0.000 2.252 195 I HA -0.090 4.080 4.170 -0.000 0.000 0.245 195 I C 2.304 178.415 176.117 -0.011 0.000 1.102 195 I CA 1.031 62.331 61.300 0.001 0.000 1.385 195 I CB -1.111 36.883 38.000 -0.009 0.000 1.064 195 I HN 0.229 nan 8.210 nan 0.000 0.414 196 I N 0.402 120.987 120.570 0.024 0.000 2.208 196 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 196 I C 2.629 178.829 176.117 0.138 0.000 1.097 196 I CA 1.570 62.877 61.300 0.011 0.000 1.363 196 I CB -1.769 36.290 38.000 0.098 0.000 1.051 196 I HN 0.290 nan 8.210 nan 0.000 0.413 197 H N 1.668 120.795 119.070 0.095 0.000 2.265 197 H HA -0.154 4.402 4.556 -0.000 0.000 0.295 197 H C 2.222 177.584 175.328 0.056 0.000 1.084 197 H CA 1.953 58.080 56.048 0.132 0.000 1.261 197 H CB -0.386 29.419 29.762 0.072 0.000 1.360 197 H HN 0.206 nan 8.280 nan 0.000 0.487 198 L N -0.764 120.441 121.223 -0.029 0.000 2.201 198 L HA -0.150 4.190 4.340 -0.000 0.000 0.212 198 L C 2.434 179.023 176.870 -0.469 0.000 1.105 198 L CA 1.457 56.114 54.840 -0.305 0.000 0.775 198 L CB -0.496 41.379 42.059 -0.306 0.000 0.913 198 L HN 0.364 nan 8.230 nan 0.000 0.440 199 T N -0.320 114.068 114.554 -0.276 0.000 2.737 199 T HA -0.128 4.222 4.350 -0.000 0.000 0.265 199 T C 1.631 176.206 174.700 -0.209 0.000 1.038 199 T CA 1.332 63.268 62.100 -0.273 0.000 1.144 199 T CB -0.234 68.458 68.868 -0.294 0.000 0.866 199 T HN 0.075 nan 8.240 nan 0.000 0.434 200 F N 1.000 120.889 119.950 -0.102 0.000 2.102 200 F HA 0.013 4.540 4.527 -0.000 0.000 0.298 200 F C 2.136 177.851 175.800 -0.141 0.000 1.105 200 F CA 0.422 58.374 58.000 -0.080 0.000 1.239 200 F CB -0.993 37.986 39.000 -0.035 0.000 0.991 200 F HN 0.048 nan 8.300 nan 0.000 0.474 201 L N 0.096 121.314 121.223 -0.007 0.000 2.021 201 L HA -0.295 4.045 4.340 -0.000 0.000 0.215 201 L C 2.259 179.103 176.870 -0.043 0.000 1.074 201 L CA 2.139 56.908 54.840 -0.119 0.000 0.760 201 L CB -1.101 40.861 42.059 -0.161 0.000 0.889 201 L HN 0.283 nan 8.230 nan 0.000 0.433 202 H N -1.185 117.834 119.070 -0.084 0.000 2.543 202 H HA -0.090 4.466 4.556 -0.000 0.000 0.286 202 H C 1.734 177.015 175.328 -0.079 0.000 1.037 202 H CA 0.425 56.426 56.048 -0.078 0.000 1.250 202 H CB 0.268 29.992 29.762 -0.063 0.000 1.373 202 H HN 0.473 nan 8.280 nan 0.000 0.580 203 E N 0.364 120.585 120.200 0.035 0.000 2.106 203 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 203 E C 2.333 178.905 176.600 -0.047 0.000 0.984 203 E CA 1.420 57.822 56.400 0.004 0.000 0.806 203 E CB 0.045 29.763 29.700 0.030 0.000 0.750 203 E HN 0.541 nan 8.360 nan 0.000 0.458 204 S N -1.047 114.562 115.700 -0.152 0.000 2.499 204 S HA 0.363 4.832 4.470 -0.000 0.000 0.225 204 S C 1.118 175.641 174.600 -0.128 0.000 1.050 204 S CA 0.388 58.465 58.200 -0.206 0.000 0.928 204 S CB 0.746 63.605 63.200 -0.568 0.000 0.803 204 S HN 0.377 nan 8.310 nan 0.000 0.506 205 G N 0.901 109.630 108.800 -0.119 0.000 2.712 205 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.683 205 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.683 205 G C -0.497 174.435 174.900 0.053 0.000 1.320 205 G CA -0.527 44.569 45.100 -0.007 0.000 0.847 205 G HN 0.593 nan 8.290 nan 0.000 0.553 206 S N -0.167 115.611 115.700 0.129 0.000 2.579 206 S HA 0.323 4.793 4.470 -0.000 0.000 0.275 206 S C 1.039 175.809 174.600 0.283 0.000 1.345 206 S CA 0.193 58.548 58.200 0.259 0.000 1.031 206 S CB 0.941 64.239 63.200 0.163 0.000 0.892 206 S HN 0.814 nan 8.310 nan 0.000 0.529 207 N N 0.800 119.760 118.700 0.434 0.000 2.418 207 N HA 0.301 5.041 4.740 -0.000 0.000 0.283 207 N C -0.502 175.024 175.510 0.026 0.000 1.267 207 N CA -0.550 52.647 53.050 0.245 0.000 0.975 207 N CB 0.488 39.075 38.487 0.167 0.000 1.167 207 N HN 0.806 nan 8.380 nan 0.000 0.581 208 N N -1.745 116.897 118.700 -0.096 0.000 2.732 208 N HA 0.382 5.122 4.740 -0.000 0.000 0.259 208 N C -2.588 172.743 175.510 -0.300 0.000 1.402 208 N CA -1.196 51.563 53.050 -0.484 0.000 0.829 208 N CB 1.992 40.265 38.487 -0.355 0.000 1.495 208 N HN 0.184 nan 8.380 nan 0.000 0.511 209 P HA -0.091 nan 4.420 nan 0.000 0.223 209 P C 0.656 178.006 177.300 0.084 0.000 1.144 209 P CA 1.069 64.114 63.100 -0.092 0.000 0.783 209 P CB 0.279 31.928 31.700 -0.085 0.000 0.771 210 L N -2.099 119.118 121.223 -0.011 0.000 2.554 210 L HA 0.265 4.605 4.340 -0.000 0.000 0.225 210 L C 1.660 178.548 176.870 0.030 0.000 1.104 210 L CA 0.682 55.516 54.840 -0.010 0.000 0.866 210 L CB -0.900 41.212 42.059 0.090 0.000 1.047 210 L HN 0.069 nan 8.230 nan 0.000 0.468 211 G N 1.965 110.782 108.800 0.028 0.000 2.153 211 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.252 211 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.252 211 G C 0.302 175.219 174.900 0.027 0.000 0.994 211 G CA 0.753 45.864 45.100 0.019 0.000 0.698 211 G HN 0.491 nan 8.290 nan 0.000 0.521 212 I N -2.607 117.988 120.570 0.042 0.000 2.797 212 I HA 0.809 4.979 4.170 -0.000 0.000 0.307 212 I C 0.658 176.790 176.117 0.025 0.000 1.033 212 I CA -0.883 60.444 61.300 0.045 0.000 1.071 212 I CB 1.851 39.895 38.000 0.074 0.000 1.255 212 I HN 0.079 nan 8.210 nan 0.000 0.445 213 S N 1.881 117.596 115.700 0.025 0.000 2.563 213 S HA 0.013 4.483 4.470 -0.000 0.000 0.294 213 S C 0.973 175.580 174.600 0.012 0.000 1.279 213 S CA 0.206 58.420 58.200 0.022 0.000 1.069 213 S CB 0.061 63.275 63.200 0.024 0.000 0.828 213 S HN 0.804 nan 8.310 nan 0.000 0.497 214 S N 2.836 118.539 115.700 0.005 0.000 2.575 214 S HA 0.191 4.661 4.470 -0.000 0.000 0.237 214 S C 0.559 175.158 174.600 -0.003 0.000 0.975 214 S CA -0.500 57.694 58.200 -0.010 0.000 0.960 214 S CB 0.198 63.377 63.200 -0.035 0.000 0.822 214 S HN 0.701 nan 8.310 nan 0.000 0.472 215 D N 3.007 123.411 120.400 0.007 0.000 2.218 215 D HA -0.075 4.565 4.640 -0.000 0.000 0.204 215 D C 1.898 178.200 176.300 0.004 0.000 0.976 215 D CA 1.452 55.457 54.000 0.008 0.000 0.853 215 D CB -0.261 40.547 40.800 0.013 0.000 0.939 215 D HN 0.621 nan 8.370 nan 0.000 0.481 216 S N -0.762 114.939 115.700 0.002 0.000 2.515 216 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 216 S C 0.558 175.153 174.600 -0.009 0.000 0.987 216 S CA 0.223 58.422 58.200 -0.001 0.000 0.936 216 S CB 0.437 63.637 63.200 0.000 0.000 0.766 216 S HN 0.014 nan 8.310 nan 0.000 0.528 217 D N 0.858 121.250 120.400 -0.013 0.000 2.668 217 D HA 0.306 4.946 4.640 -0.000 0.000 0.247 217 D C -1.136 175.148 176.300 -0.026 0.000 1.268 217 D CA -0.197 53.788 54.000 -0.025 0.000 0.842 217 D CB 0.369 41.147 40.800 -0.036 0.000 1.399 217 D HN 0.119 nan 8.370 nan 0.000 0.530 218 K N 1.422 121.815 120.400 -0.010 0.000 2.208 218 K HA 0.709 5.029 4.320 -0.000 0.000 0.247 218 K C 0.113 176.724 176.600 0.018 0.000 0.953 218 K CA -0.991 55.301 56.287 0.009 0.000 0.837 218 K CB 2.376 34.890 32.500 0.023 0.000 1.131 218 K HN 0.370 nan 8.250 nan 0.000 0.431 219 I N -1.401 119.201 120.570 0.055 0.000 2.828 219 I HA 0.526 4.696 4.170 -0.000 0.000 0.302 219 I C -2.683 173.562 176.117 0.214 0.000 1.101 219 I CA -2.986 58.367 61.300 0.088 0.000 1.031 219 I CB 2.251 40.193 38.000 -0.096 0.000 1.231 219 I HN 0.354 nan 8.210 nan 0.000 0.427 220 P HA 0.004 nan 4.420 nan 0.000 0.271 220 P C 0.437 177.943 177.300 0.345 0.000 1.216 220 P CA 0.035 63.288 63.100 0.256 0.000 0.776 220 P CB 0.828 32.635 31.700 0.178 0.000 0.881 221 F N 3.056 123.165 119.950 0.265 0.000 2.115 221 F HA -0.206 4.321 4.527 -0.000 0.000 0.300 221 F C 1.158 177.149 175.800 0.319 0.000 1.092 221 F CA 1.672 59.887 58.000 0.357 0.000 1.245 221 F CB -0.515 38.627 39.000 0.236 0.000 0.995 221 F HN 0.431 nan 8.300 nan 0.000 0.481 222 H N 1.088 120.257 119.070 0.165 0.000 2.459 222 H HA 0.298 4.854 4.556 -0.000 0.000 0.332 222 H C -1.874 173.368 175.328 -0.143 0.000 1.094 222 H CA -2.520 53.538 56.048 0.017 0.000 1.224 222 H CB 1.534 31.396 29.762 0.168 0.000 1.449 222 H HN -0.126 nan 8.280 nan 0.000 0.484 223 P HA -0.060 nan 4.420 nan 0.000 0.245 223 P C 0.652 177.581 177.300 -0.619 0.000 1.203 223 P CA 0.583 63.089 63.100 -0.990 0.000 0.792 223 P CB 0.304 31.236 31.700 -1.280 0.000 0.997 224 Y N 0.045 120.062 120.300 -0.472 0.000 2.014 224 Y HA -0.261 4.289 4.550 -0.000 0.000 0.272 224 Y C 2.461 177.960 175.900 -0.668 0.000 1.164 224 Y CA 1.746 59.489 58.100 -0.595 0.000 1.114 224 Y CB -1.388 36.645 38.460 -0.712 0.000 0.961 224 Y HN -0.078 nan 8.280 nan 0.000 0.489 225 Y N -0.816 119.323 120.300 -0.268 0.000 2.448 225 Y HA -0.135 4.415 4.550 -0.000 0.000 0.289 225 Y C 2.666 178.269 175.900 -0.496 0.000 1.114 225 Y CA 0.532 58.368 58.100 -0.440 0.000 1.235 225 Y CB -0.279 37.812 38.460 -0.615 0.000 1.045 225 Y HN 0.131 nan 8.280 nan 0.000 0.554 226 S N -0.172 115.257 115.700 -0.451 0.000 2.368 226 S HA -0.217 4.253 4.470 -0.000 0.000 0.225 226 S C 1.767 176.396 174.600 0.048 0.000 1.030 226 S CA 1.171 59.346 58.200 -0.042 0.000 0.999 226 S CB -1.116 62.246 63.200 0.270 0.000 0.844 226 S HN 0.397 nan 8.310 nan 0.000 0.459 227 F N 2.033 121.901 119.950 -0.136 0.000 2.128 227 F HA 0.104 4.631 4.527 -0.000 0.000 0.295 227 F C 2.752 178.508 175.800 -0.073 0.000 1.100 227 F CA 1.274 59.216 58.000 -0.098 0.000 1.260 227 F CB -0.209 38.705 39.000 -0.144 0.000 1.009 227 F HN 0.129 nan 8.300 nan 0.000 0.476 228 K N 0.447 120.908 120.400 0.102 0.000 2.063 228 K HA -0.223 4.097 4.320 -0.000 0.000 0.208 228 K C 1.523 178.159 176.600 0.060 0.000 1.048 228 K CA 2.118 58.440 56.287 0.059 0.000 0.928 228 K CB -0.192 32.338 32.500 0.050 0.000 0.713 228 K HN 0.111 nan 8.250 nan 0.000 0.442 229 D N 0.496 120.945 120.400 0.082 0.000 2.144 229 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 229 D C 1.853 178.175 176.300 0.037 0.000 0.978 229 D CA 0.943 54.992 54.000 0.081 0.000 0.833 229 D CB -0.054 40.843 40.800 0.161 0.000 0.961 229 D HN 0.271 nan 8.370 nan 0.000 0.470 230 I N 0.280 120.852 120.570 0.003 0.000 2.315 230 I HA -0.214 3.956 4.170 -0.000 0.000 0.248 230 I C 2.174 178.274 176.117 -0.029 0.000 1.117 230 I CA 0.400 61.676 61.300 -0.039 0.000 1.404 230 I CB 0.017 37.935 38.000 -0.137 0.000 1.071 230 I HN 0.020 nan 8.210 nan 0.000 0.419 231 L N 0.913 122.126 121.223 -0.017 0.000 2.027 231 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 231 L C 2.349 179.220 176.870 0.001 0.000 1.074 231 L CA 2.232 57.069 54.840 -0.004 0.000 0.745 231 L CB -1.366 40.700 42.059 0.011 0.000 0.898 231 L HN 0.174 nan 8.230 nan 0.000 0.433 232 G N -0.263 108.533 108.800 -0.007 0.000 2.442 232 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.219 232 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.219 232 G C 1.607 176.518 174.900 0.019 0.000 1.141 232 G CA 1.080 46.163 45.100 -0.029 0.000 0.763 232 G HN 0.442 nan 8.290 nan 0.000 0.554 233 L N 1.504 122.748 121.223 0.035 0.000 1.994 233 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 233 L C 3.222 180.140 176.870 0.079 0.000 1.071 233 L CA 3.018 57.901 54.840 0.073 0.000 0.745 233 L CB -1.057 41.023 42.059 0.036 0.000 0.892 233 L HN 0.361 nan 8.230 nan 0.000 0.431 234 T N -2.721 111.857 114.554 0.039 0.000 2.833 234 T HA -0.182 4.168 4.350 -0.000 0.000 0.269 234 T C 2.044 176.784 174.700 0.066 0.000 1.054 234 T CA 1.572 63.694 62.100 0.037 0.000 1.135 234 T CB -0.829 68.046 68.868 0.012 0.000 0.869 234 T HN 0.383 nan 8.240 nan 0.000 0.466 235 L N -0.486 120.777 121.223 0.066 0.000 2.046 235 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 235 L C 3.061 180.014 176.870 0.139 0.000 1.077 235 L CA 1.183 56.069 54.840 0.077 0.000 0.747 235 L CB -0.521 41.565 42.059 0.043 0.000 0.896 235 L HN 0.262 nan 8.230 nan 0.000 0.432 236 M N -1.094 118.627 119.600 0.201 0.000 2.160 236 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 236 M C 2.319 178.880 176.300 0.435 0.000 1.073 236 M CA 1.339 56.858 55.300 0.364 0.000 1.142 236 M CB -0.992 31.913 32.600 0.509 0.000 1.358 236 M HN 0.173 nan 8.290 nan 0.000 0.422 237 L N 0.646 122.040 121.223 0.285 0.000 2.197 237 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 237 L C 2.201 179.156 176.870 0.142 0.000 1.095 237 L CA 1.707 56.638 54.840 0.151 0.000 0.764 237 L CB -0.890 41.189 42.059 0.032 0.000 0.897 237 L HN 0.324 nan 8.230 nan 0.000 0.436 238 T N -0.244 114.395 114.554 0.142 0.000 2.668 238 T HA -0.084 4.266 4.350 -0.000 0.000 0.262 238 T C -0.303 174.493 174.700 0.160 0.000 1.045 238 T CA 1.720 63.889 62.100 0.113 0.000 1.152 238 T CB -1.042 67.885 68.868 0.099 0.000 0.864 238 T HN 0.247 nan 8.240 nan 0.000 0.419 239 P HA -0.048 nan 4.420 nan 0.000 0.216 239 P C 1.322 178.809 177.300 0.311 0.000 1.150 239 P CA 0.847 64.086 63.100 0.230 0.000 0.837 239 P CB -0.187 31.647 31.700 0.223 0.000 0.786 240 F N 0.335 120.392 119.950 0.177 0.000 2.025 240 F HA -0.263 4.264 4.527 -0.000 0.000 0.297 240 F C 1.896 177.745 175.800 0.081 0.000 1.132 240 F CA 1.344 59.433 58.000 0.148 0.000 1.191 240 F CB -0.601 38.396 39.000 -0.005 0.000 0.963 240 F HN -0.247 nan 8.300 nan 0.000 0.481 241 L N 0.022 121.156 121.223 -0.149 0.000 2.083 241 L HA -0.236 4.104 4.340 -0.000 0.000 0.209 241 L C 2.393 179.223 176.870 -0.066 0.000 1.083 241 L CA 1.733 56.397 54.840 -0.293 0.000 0.752 241 L CB -1.216 40.687 42.059 -0.260 0.000 0.899 241 L HN 0.264 nan 8.230 nan 0.000 0.433 242 T N 0.495 115.109 114.554 0.100 0.000 2.684 242 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 242 T C 1.802 176.676 174.700 0.289 0.000 1.036 242 T CA 1.759 64.025 62.100 0.278 0.000 1.148 242 T CB -0.266 68.773 68.868 0.285 0.000 0.863 242 T HN 0.183 nan 8.240 nan 0.000 0.436 243 L N 1.500 122.861 121.223 0.229 0.000 2.005 243 L HA 0.136 4.476 4.340 -0.000 0.000 0.207 243 L C 2.583 179.568 176.870 0.192 0.000 1.072 243 L CA 2.130 57.108 54.840 0.231 0.000 0.744 243 L CB -1.121 41.097 42.059 0.266 0.000 0.895 243 L HN 0.191 nan 8.230 nan 0.000 0.433 244 A N -0.888 122.017 122.820 0.142 0.000 2.019 244 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 244 A C 2.203 179.814 177.584 0.045 0.000 1.164 244 A CA 1.965 54.059 52.037 0.094 0.000 0.644 244 A CB -0.703 18.277 19.000 -0.035 0.000 0.805 244 A HN 0.557 nan 8.150 nan 0.000 0.449 245 L N -3.305 117.880 121.223 -0.063 0.000 2.470 245 L HA 0.202 4.542 4.340 -0.000 0.000 0.219 245 L C 1.816 178.510 176.870 -0.294 0.000 1.071 245 L CA 0.399 55.109 54.840 -0.215 0.000 0.850 245 L CB 0.020 41.807 42.059 -0.454 0.000 1.040 245 L HN 0.419 nan 8.230 nan 0.000 0.475 246 F N -2.059 117.933 119.950 0.071 0.000 2.653 246 F HA 0.150 4.677 4.527 -0.000 0.000 0.288 246 F C 1.484 177.319 175.800 0.058 0.000 1.121 246 F CA 0.017 58.050 58.000 0.054 0.000 1.384 246 F CB 0.716 39.743 39.000 0.045 0.000 1.115 246 F HN -0.175 nan 8.300 nan 0.000 0.599 247 S N 0.038 115.885 115.700 0.245 0.000 2.472 247 S HA 0.283 4.753 4.470 -0.000 0.000 0.191 247 S C -2.051 172.653 174.600 0.173 0.000 1.244 247 S CA -1.235 57.074 58.200 0.182 0.000 1.227 247 S CB -0.143 63.158 63.200 0.168 0.000 1.381 247 S HN -0.173 nan 8.310 nan 0.000 0.394 248 P HA -0.115 nan 4.420 nan 0.000 0.218 248 P C 0.640 178.067 177.300 0.213 0.000 1.154 248 P CA 1.380 64.593 63.100 0.189 0.000 0.872 248 P CB 0.064 31.871 31.700 0.178 0.000 0.790 249 N N -1.518 117.298 118.700 0.194 0.000 2.235 249 N HA 0.054 4.794 4.740 -0.000 0.000 0.209 249 N C 1.344 176.968 175.510 0.189 0.000 1.122 249 N CA -0.178 53.003 53.050 0.219 0.000 0.845 249 N CB -0.273 38.337 38.487 0.206 0.000 1.004 249 N HN 0.076 nan 8.380 nan 0.000 0.499 250 L N 0.905 122.230 121.223 0.170 0.000 2.013 250 L HA -0.094 4.246 4.340 -0.000 0.000 0.212 250 L C 1.659 178.623 176.870 0.158 0.000 1.073 250 L CA 1.766 56.693 54.840 0.145 0.000 0.753 250 L CB -0.328 41.812 42.059 0.135 0.000 0.890 250 L HN 0.128 nan 8.230 nan 0.000 0.432 251 L N -1.172 120.170 121.223 0.198 0.000 2.509 251 L HA 0.229 4.569 4.340 -0.000 0.000 0.222 251 L C 1.272 178.279 176.870 0.229 0.000 1.123 251 L CA 0.076 55.053 54.840 0.228 0.000 0.856 251 L CB -0.801 41.446 42.059 0.313 0.000 0.985 251 L HN 0.324 nan 8.230 nan 0.000 0.456 252 G N -0.912 108.029 108.800 0.236 0.000 2.451 252 G HA2 0.168 4.128 3.960 -0.000 0.000 0.303 252 G HA3 0.168 4.128 3.960 -0.000 0.000 0.303 252 G C -1.212 173.833 174.900 0.242 0.000 1.166 252 G CA -0.341 44.908 45.100 0.249 0.000 0.884 252 G HN -0.115 nan 8.290 nan 0.000 0.514 253 D N 0.946 121.495 120.400 0.248 0.000 2.277 253 D HA 0.218 4.858 4.640 -0.000 0.000 0.249 253 D C -0.981 175.497 176.300 0.297 0.000 1.134 253 D CA -1.914 52.225 54.000 0.231 0.000 0.863 253 D CB 2.145 43.071 40.800 0.210 0.000 1.143 253 D HN 0.034 nan 8.370 nan 0.000 0.458 254 P HA -0.168 nan 4.420 nan 0.000 0.219 254 P C 0.982 178.487 177.300 0.342 0.000 1.146 254 P CA 0.748 64.046 63.100 0.330 0.000 0.808 254 P CB 0.544 32.341 31.700 0.160 0.000 0.779 255 E N 0.325 120.666 120.200 0.235 0.000 2.267 255 E HA -0.165 4.185 4.350 -0.000 0.000 0.197 255 E C 1.609 178.329 176.600 0.200 0.000 0.998 255 E CA 0.864 57.375 56.400 0.186 0.000 0.830 255 E CB -0.877 28.909 29.700 0.144 0.000 0.751 255 E HN 0.035 nan 8.360 nan 0.000 0.491 256 N N -0.950 117.878 118.700 0.213 0.000 2.398 256 N HA 0.014 4.754 4.740 -0.000 0.000 0.188 256 N C -0.355 175.202 175.510 0.079 0.000 1.122 256 N CA 0.170 53.281 53.050 0.101 0.000 0.866 256 N CB 0.002 38.478 38.487 -0.018 0.000 0.970 256 N HN 0.134 nan 8.380 nan 0.000 0.462 257 F N -0.389 119.686 119.950 0.209 0.000 2.645 257 F HA 0.263 4.790 4.527 -0.000 0.000 0.300 257 F C 0.257 176.233 175.800 0.292 0.000 1.115 257 F CA 0.146 58.317 58.000 0.284 0.000 1.355 257 F CB 0.426 39.535 39.000 0.181 0.000 1.026 257 F HN -0.286 nan 8.300 nan 0.000 0.536 258 T N 0.836 115.558 114.554 0.280 0.000 2.841 258 T HA 0.306 4.656 4.350 -0.000 0.000 0.285 258 T C -2.643 171.928 174.700 -0.215 0.000 0.991 258 T CA -1.755 60.354 62.100 0.015 0.000 0.966 258 T CB 2.030 70.922 68.868 0.040 0.000 0.962 258 T HN -0.312 nan 8.240 nan 0.000 0.438 259 P HA 0.209 nan 4.420 nan 0.000 0.265 259 P C -0.407 176.712 177.300 -0.303 0.000 1.193 259 P CA -0.221 62.482 63.100 -0.661 0.000 0.765 259 P CB 0.290 31.563 31.700 -0.712 0.000 0.823 260 A N 3.342 125.974 122.820 -0.313 0.000 2.587 260 A HA 0.080 4.400 4.320 -0.000 0.000 0.233 260 A C 0.539 177.885 177.584 -0.396 0.000 1.049 260 A CA 0.739 52.507 52.037 -0.448 0.000 0.754 260 A CB -0.599 17.779 19.000 -1.036 0.000 0.977 260 A HN 0.616 nan 8.150 nan 0.000 0.509 261 N N 2.361 120.868 118.700 -0.322 0.000 2.549 261 N HA 0.382 5.122 4.740 -0.000 0.000 0.290 261 N C -2.735 172.671 175.510 -0.173 0.000 1.122 261 N CA -1.962 50.956 53.050 -0.220 0.000 0.885 261 N CB 1.934 40.386 38.487 -0.058 0.000 1.455 261 N HN 0.092 nan 8.380 nan 0.000 0.521 262 P HA 0.111 nan 4.420 nan 0.000 0.234 262 P C 0.481 177.898 177.300 0.196 0.000 1.167 262 P CA 0.777 63.715 63.100 -0.271 0.000 0.763 262 P CB 0.328 31.792 31.700 -0.393 0.000 0.835 263 L N -1.089 120.209 121.223 0.126 0.000 2.928 263 L HA 0.254 4.594 4.340 -0.000 0.000 0.246 263 L C -0.292 176.641 176.870 0.105 0.000 1.239 263 L CA -0.184 54.728 54.840 0.119 0.000 1.035 263 L CB 0.484 42.566 42.059 0.037 0.000 1.360 263 L HN -0.284 nan 8.230 nan 0.000 0.529 264 V N -0.985 119.032 119.914 0.173 0.000 2.716 264 V HA 0.104 4.224 4.120 -0.000 0.000 0.284 264 V C -0.172 175.776 176.094 -0.244 0.000 1.129 264 V CA -0.471 61.823 62.300 -0.011 0.000 0.926 264 V CB 1.914 33.728 31.823 -0.015 0.000 1.051 264 V HN 0.134 nan 8.190 nan 0.000 0.458 265 T N 6.739 120.973 114.554 -0.534 0.000 2.761 265 T HA 0.388 4.738 4.350 -0.000 0.000 0.296 265 T C -2.293 171.981 174.700 -0.711 0.000 0.934 265 T CA -0.879 60.542 62.100 -1.132 0.000 1.091 265 T CB 1.247 69.610 68.868 -0.842 0.000 0.896 265 T HN 0.357 nan 8.240 nan 0.000 0.515 266 P HA 0.163 nan 4.420 nan 0.000 0.269 266 P C -1.741 175.361 177.300 -0.329 0.000 1.209 266 P CA -1.284 61.592 63.100 -0.373 0.000 0.776 266 P CB 0.198 31.756 31.700 -0.237 0.000 0.876 267 P HA -0.122 nan 4.420 nan 0.000 0.215 267 P C -0.392 176.587 177.300 -0.535 0.000 1.153 267 P CA 1.485 64.294 63.100 -0.484 0.000 0.853 267 P CB -0.000 31.317 31.700 -0.638 0.000 0.788 268 H N -1.412 117.641 119.070 -0.028 0.000 2.791 268 H HA 0.353 4.909 4.556 -0.000 0.000 0.272 268 H C -0.333 175.011 175.328 0.027 0.000 1.188 268 H CA -0.631 55.421 56.048 0.008 0.000 1.436 268 H CB 0.107 29.880 29.762 0.018 0.000 1.467 268 H HN -0.027 nan 8.280 nan 0.000 0.500 269 I N 5.060 125.710 120.570 0.135 0.000 2.389 269 I HA 0.069 4.239 4.170 -0.000 0.000 0.295 269 I C -0.072 176.132 176.117 0.145 0.000 1.117 269 I CA 0.219 61.599 61.300 0.132 0.000 1.317 269 I CB -0.204 37.889 38.000 0.156 0.000 1.431 269 I HN 0.532 nan 8.210 nan 0.000 0.521 270 K N 7.886 128.298 120.400 0.020 0.000 2.508 270 K HA 0.702 5.022 4.320 -0.000 0.000 0.260 270 K C -3.037 173.390 176.600 -0.289 0.000 0.949 270 K CA -1.689 54.495 56.287 -0.171 0.000 0.834 270 K CB 2.268 34.769 32.500 0.003 0.000 1.365 270 K HN 0.064 nan 8.250 nan 0.000 0.437 271 P HA 0.122 nan 4.420 nan 0.000 0.282 271 P C -0.697 176.345 177.300 -0.430 0.000 1.287 271 P CA -0.389 62.449 63.100 -0.438 0.000 0.792 271 P CB 0.514 31.981 31.700 -0.388 0.000 1.163 272 E N 0.151 119.933 120.200 -0.696 0.000 2.422 272 E HA -0.057 4.293 4.350 -0.000 0.000 0.260 272 E C 1.616 177.757 176.600 -0.765 0.000 1.108 272 E CA -0.011 55.908 56.400 -0.802 0.000 0.943 272 E CB 0.113 28.965 29.700 -1.414 0.000 0.961 272 E HN 0.633 nan 8.360 nan 0.000 0.443 273 W N 3.986 125.021 121.300 -0.443 0.000 2.305 273 W HA -0.309 4.351 4.660 -0.000 0.000 0.308 273 W C 1.418 177.836 176.519 -0.168 0.000 1.226 273 W CA 1.487 58.705 57.345 -0.212 0.000 1.253 273 W CB -1.181 28.254 29.460 -0.041 0.000 1.146 273 W HN 0.636 nan 8.180 nan 0.000 0.507 274 Y N -2.278 117.224 120.300 -1.330 0.000 2.716 274 Y HA 0.112 4.662 4.550 -0.000 0.000 0.302 274 Y C 1.738 177.427 175.900 -0.352 0.000 1.160 274 Y CA 0.639 58.031 58.100 -1.180 0.000 1.362 274 Y CB -1.802 35.403 38.460 -2.090 0.000 0.988 274 Y HN -0.044 nan 8.280 nan 0.000 0.546 275 F N -0.855 118.838 119.950 -0.428 0.000 2.724 275 F HA 0.171 4.698 4.527 -0.000 0.000 0.306 275 F C 1.793 177.448 175.800 -0.243 0.000 1.100 275 F CA -0.340 57.489 58.000 -0.286 0.000 1.255 275 F CB 0.285 39.034 39.000 -0.420 0.000 1.072 275 F HN 0.020 nan 8.300 nan 0.000 0.589 276 L N 0.445 121.699 121.223 0.052 0.000 2.021 276 L HA -0.302 4.038 4.340 -0.000 0.000 0.215 276 L C 2.595 179.504 176.870 0.066 0.000 1.074 276 L CA 2.037 56.921 54.840 0.074 0.000 0.760 276 L CB -1.047 41.083 42.059 0.119 0.000 0.889 276 L HN 0.293 nan 8.230 nan 0.000 0.433 277 F N 0.393 120.345 119.950 0.003 0.000 2.120 277 F HA -0.224 4.303 4.527 -0.000 0.000 0.300 277 F C 2.382 178.120 175.800 -0.103 0.000 1.095 277 F CA 1.167 59.119 58.000 -0.080 0.000 1.249 277 F CB -0.887 38.015 39.000 -0.163 0.000 0.995 277 F HN -0.049 nan 8.300 nan 0.000 0.480 278 A N -0.630 121.357 122.820 -1.389 0.000 1.968 278 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 278 A C 2.107 179.468 177.584 -0.372 0.000 1.169 278 A CA 1.120 52.538 52.037 -1.032 0.000 0.638 278 A CB -1.514 16.822 19.000 -1.106 0.000 0.812 278 A HN 0.605 nan 8.150 nan 0.000 0.446 279 Y N 0.715 120.786 120.300 -0.383 0.000 2.242 279 Y HA -0.047 4.503 4.550 -0.000 0.000 0.291 279 Y C 2.625 178.413 175.900 -0.188 0.000 1.137 279 Y CA 0.667 58.625 58.100 -0.237 0.000 1.181 279 Y CB -0.544 37.815 38.460 -0.168 0.000 0.989 279 Y HN 0.316 nan 8.280 nan 0.000 0.527 280 A N 0.169 122.928 122.820 -0.101 0.000 1.877 280 A HA -0.163 4.157 4.320 -0.000 0.000 0.216 280 A C 2.317 179.811 177.584 -0.150 0.000 1.186 280 A CA 1.935 53.884 52.037 -0.147 0.000 0.620 280 A CB -1.061 17.883 19.000 -0.093 0.000 0.822 280 A HN 0.491 nan 8.150 nan 0.000 0.443 281 I N -0.638 119.845 120.570 -0.146 0.000 2.315 281 I HA -0.211 3.959 4.170 -0.000 0.000 0.248 281 I C 2.435 178.499 176.117 -0.088 0.000 1.117 281 I CA 1.122 62.375 61.300 -0.079 0.000 1.404 281 I CB -0.314 37.649 38.000 -0.062 0.000 1.071 281 I HN 0.428 nan 8.210 nan 0.000 0.419 282 L N 1.400 122.534 121.223 -0.149 0.000 2.012 282 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 282 L C 2.466 179.230 176.870 -0.177 0.000 1.073 282 L CA 1.909 56.655 54.840 -0.156 0.000 0.748 282 L CB -0.552 41.397 42.059 -0.183 0.000 0.891 282 L HN 0.107 nan 8.230 nan 0.000 0.431 283 R N -0.469 119.880 120.500 -0.252 0.000 2.323 283 R HA 0.026 4.366 4.340 -0.000 0.000 0.198 283 R C 2.205 178.422 176.300 -0.139 0.000 0.988 283 R CA 0.834 56.794 56.100 -0.233 0.000 1.041 283 R CB -0.471 29.623 30.300 -0.344 0.000 0.926 283 R HN 0.674 nan 8.270 nan 0.000 0.476 284 S N 0.429 116.068 115.700 -0.101 0.000 2.436 284 S HA 0.024 4.494 4.470 -0.000 0.000 0.228 284 S C 1.067 175.645 174.600 -0.037 0.000 1.014 284 S CA 0.360 58.530 58.200 -0.051 0.000 0.950 284 S CB 0.167 63.361 63.200 -0.011 0.000 0.784 284 S HN 0.034 nan 8.310 nan 0.000 0.504 285 I N 4.348 124.889 120.570 -0.048 0.000 2.310 285 I HA 0.356 4.526 4.170 -0.000 0.000 0.287 285 I C -2.565 173.522 176.117 -0.050 0.000 1.073 285 I CA -2.807 58.468 61.300 -0.042 0.000 1.216 285 I CB 0.509 38.482 38.000 -0.045 0.000 1.415 285 I HN 0.118 nan 8.210 nan 0.000 0.480 286 P HA 0.127 nan 4.420 nan 0.000 0.269 286 P C -0.222 177.058 177.300 -0.033 0.000 1.263 286 P CA 0.207 63.283 63.100 -0.039 0.000 0.813 286 P CB 0.640 32.323 31.700 -0.029 0.000 0.868 287 N N 3.543 122.220 118.700 -0.038 0.000 5.821 287 N HA -0.071 4.669 4.740 -0.000 0.000 0.137 287 N C 0.666 176.151 175.510 -0.041 0.000 1.142 287 N CA -0.231 52.800 53.050 -0.032 0.000 1.058 287 N CB 0.181 38.649 38.487 -0.030 0.000 1.551 287 N HN 0.156 nan 8.380 nan 0.000 1.088 288 K N 1.521 121.898 120.400 -0.039 0.000 2.090 288 K HA -0.231 4.089 4.320 -0.000 0.000 0.218 288 K C 1.756 178.323 176.600 -0.056 0.000 1.055 288 K CA 2.341 58.598 56.287 -0.050 0.000 0.941 288 K CB 0.008 32.484 32.500 -0.039 0.000 0.722 288 K HN 0.452 nan 8.250 nan 0.000 0.458 289 L N 0.067 121.264 121.223 -0.044 0.000 2.027 289 L HA -0.029 4.311 4.340 -0.000 0.000 0.206 289 L C 2.205 179.050 176.870 -0.042 0.000 1.074 289 L CA 2.298 57.114 54.840 -0.042 0.000 0.745 289 L CB -0.985 41.049 42.059 -0.041 0.000 0.898 289 L HN 0.346 nan 8.230 nan 0.000 0.433 290 G N -1.265 107.508 108.800 -0.044 0.000 2.418 290 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 290 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 290 G C 1.518 176.387 174.900 -0.052 0.000 1.158 290 G CA 0.584 45.655 45.100 -0.048 0.000 0.771 290 G HN 0.579 nan 8.290 nan 0.000 0.545 291 G N 0.393 109.159 108.800 -0.057 0.000 2.418 291 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.217 291 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.217 291 G C 1.780 176.642 174.900 -0.062 0.000 1.158 291 G CA 1.132 46.193 45.100 -0.066 0.000 0.771 291 G HN 0.307 nan 8.290 nan 0.000 0.545 292 V N 1.049 120.925 119.914 -0.063 0.000 2.287 292 V HA -0.160 3.960 4.120 -0.000 0.000 0.248 292 V C 2.948 179.040 176.094 -0.003 0.000 1.053 292 V CA 1.627 63.899 62.300 -0.047 0.000 1.027 292 V CB -0.421 31.381 31.823 -0.036 0.000 0.646 292 V HN 0.362 nan 8.190 nan 0.000 0.447 293 L N -0.067 121.150 121.223 -0.009 0.000 2.046 293 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 293 L C 2.748 179.616 176.870 -0.004 0.000 1.077 293 L CA 1.555 56.393 54.840 -0.003 0.000 0.747 293 L CB -0.912 41.131 42.059 -0.027 0.000 0.896 293 L HN 0.366 nan 8.230 nan 0.000 0.432 294 A N 0.179 122.983 122.820 -0.026 0.000 1.908 294 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 294 A C 2.219 179.862 177.584 0.099 0.000 1.181 294 A CA 1.770 53.804 52.037 -0.004 0.000 0.627 294 A CB -0.670 18.322 19.000 -0.013 0.000 0.818 294 A HN 0.323 nan 8.150 nan 0.000 0.445 295 L N -0.116 121.123 121.223 0.027 0.000 1.994 295 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 295 L C 2.702 179.597 176.870 0.042 0.000 1.071 295 L CA 2.381 57.215 54.840 -0.009 0.000 0.745 295 L CB -1.179 40.835 42.059 -0.074 0.000 0.892 295 L HN 0.358 nan 8.230 nan 0.000 0.431 296 A N -0.263 122.591 122.820 0.057 0.000 1.873 296 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 296 A C 2.460 180.132 177.584 0.146 0.000 1.193 296 A CA 2.559 54.648 52.037 0.086 0.000 0.629 296 A CB -1.430 17.619 19.000 0.082 0.000 0.826 296 A HN 0.647 nan 8.150 nan 0.000 0.447 297 A N 0.172 123.096 122.820 0.173 0.000 1.972 297 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 297 A C 2.449 180.324 177.584 0.486 0.000 1.169 297 A CA 2.320 54.522 52.037 0.275 0.000 0.635 297 A CB -1.057 18.032 19.000 0.148 0.000 0.810 297 A HN 1.183 nan 8.150 nan 0.000 0.446 298 S N -0.864 115.130 115.700 0.490 0.000 2.440 298 S HA -0.098 4.372 4.470 -0.000 0.000 0.238 298 S C 1.491 176.292 174.600 0.334 0.000 1.010 298 S CA 1.681 60.127 58.200 0.411 0.000 0.972 298 S CB -0.395 62.883 63.200 0.131 0.000 0.774 298 S HN 0.288 nan 8.310 nan 0.000 0.501 299 V N 0.682 120.745 119.914 0.249 0.000 3.013 299 V HA 0.269 4.389 4.120 -0.000 0.000 0.238 299 V C 2.199 178.363 176.094 0.117 0.000 1.161 299 V CA 0.388 62.804 62.300 0.193 0.000 1.170 299 V CB -0.401 31.513 31.823 0.151 0.000 0.917 299 V HN 0.390 nan 8.190 nan 0.000 0.478 300 L N 0.103 121.422 121.223 0.160 0.000 2.265 300 L HA -0.159 4.181 4.340 -0.000 0.000 0.215 300 L C 2.411 179.419 176.870 0.230 0.000 1.117 300 L CA 1.169 56.128 54.840 0.199 0.000 0.782 300 L CB -0.561 41.664 42.059 0.276 0.000 0.914 300 L HN 0.357 nan 8.230 nan 0.000 0.441 301 I N 0.325 121.043 120.570 0.247 0.000 2.423 301 I HA -0.290 3.880 4.170 -0.000 0.000 0.254 301 I C 2.182 178.408 176.117 0.182 0.000 1.151 301 I CA 1.510 62.959 61.300 0.249 0.000 1.421 301 I CB -0.169 38.008 38.000 0.295 0.000 1.079 301 I HN 0.147 nan 8.210 nan 0.000 0.431 302 L N -0.960 120.333 121.223 0.117 0.000 2.187 302 L HA -0.225 4.115 4.340 -0.000 0.000 0.213 302 L C 2.244 179.269 176.870 0.258 0.000 1.100 302 L CA 1.320 56.244 54.840 0.139 0.000 0.765 302 L CB -0.745 41.290 42.059 -0.039 0.000 0.904 302 L HN 0.208 nan 8.230 nan 0.000 0.437 303 F N -0.498 119.597 119.950 0.241 0.000 2.546 303 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 303 F C 2.007 177.895 175.800 0.147 0.000 1.120 303 F CA 0.377 58.510 58.000 0.220 0.000 1.456 303 F CB 0.037 39.146 39.000 0.182 0.000 1.088 303 F HN 0.044 nan 8.300 nan 0.000 0.572 304 L N -0.846 120.553 121.223 0.294 0.000 2.416 304 L HA -0.062 4.278 4.340 -0.000 0.000 0.216 304 L C 2.167 179.005 176.870 -0.054 0.000 1.098 304 L CA -0.137 54.836 54.840 0.222 0.000 0.840 304 L CB -0.305 41.894 42.059 0.233 0.000 0.981 304 L HN 0.078 nan 8.230 nan 0.000 0.462 305 I N 1.095 121.558 120.570 -0.177 0.000 2.145 305 I HA -0.218 3.952 4.170 -0.000 0.000 0.244 305 I C -0.074 175.598 176.117 -0.741 0.000 1.075 305 I CA 1.978 62.967 61.300 -0.519 0.000 1.332 305 I CB -2.379 35.186 38.000 -0.726 0.000 1.033 305 I HN 0.184 nan 8.210 nan 0.000 0.410 306 P HA -0.144 nan 4.420 nan 0.000 0.219 306 P C 1.429 178.456 177.300 -0.455 0.000 1.146 306 P CA 1.359 64.065 63.100 -0.657 0.000 0.808 306 P CB -0.148 31.087 31.700 -0.774 0.000 0.779 307 F N -2.052 117.852 119.950 -0.076 0.000 2.765 307 F HA 0.198 4.725 4.527 -0.000 0.000 0.302 307 F C 1.459 177.239 175.800 -0.034 0.000 1.111 307 F CA 0.344 58.328 58.000 -0.027 0.000 1.359 307 F CB -0.729 38.269 39.000 -0.004 0.000 1.097 307 F HN -0.158 nan 8.300 nan 0.000 0.577 308 L N -0.847 120.388 121.223 0.019 0.000 2.965 308 L HA 0.209 4.549 4.340 -0.000 0.000 0.254 308 L C -0.239 176.609 176.870 -0.037 0.000 1.220 308 L CA -0.200 54.637 54.840 -0.004 0.000 1.023 308 L CB -0.337 41.695 42.059 -0.045 0.000 1.355 308 L HN 0.023 nan 8.230 nan 0.000 0.545 309 H N 1.043 120.062 119.070 -0.085 0.000 2.652 309 H HA 0.212 4.768 4.556 -0.000 0.000 0.298 309 H C 0.699 176.020 175.328 -0.012 0.000 1.076 309 H CA 0.020 56.040 56.048 -0.046 0.000 1.360 309 H CB 0.804 30.586 29.762 0.034 0.000 1.421 309 H HN -0.111 nan 8.280 nan 0.000 0.464 310 K N 2.756 122.974 120.400 -0.303 0.000 2.425 310 K HA 0.071 4.391 4.320 -0.000 0.000 0.201 310 K C 0.619 177.098 176.600 -0.202 0.000 1.128 310 K CA -0.049 56.146 56.287 -0.152 0.000 1.000 310 K CB 0.597 33.046 32.500 -0.086 0.000 0.961 310 K HN 0.463 nan 8.250 nan 0.000 0.555 311 S N 1.489 116.924 115.700 -0.442 0.000 2.573 311 S HA 0.037 4.507 4.470 -0.000 0.000 0.277 311 S C 1.125 175.684 174.600 -0.069 0.000 1.346 311 S CA 0.030 58.078 58.200 -0.252 0.000 1.034 311 S CB 0.635 63.663 63.200 -0.287 0.000 0.879 311 S HN 0.035 nan 8.310 nan 0.000 0.528 312 K N 1.911 122.295 120.400 -0.026 0.000 2.418 312 K HA 0.106 4.425 4.320 -0.000 0.000 0.195 312 K C 0.316 176.924 176.600 0.014 0.000 1.035 312 K CA 0.599 56.858 56.287 -0.047 0.000 1.003 312 K CB 0.102 32.490 32.500 -0.188 0.000 0.793 312 K HN 0.653 nan 8.250 nan 0.000 0.494 313 Q N -0.086 119.756 119.800 0.069 0.000 2.301 313 Q HA 0.267 4.607 4.340 -0.000 0.000 0.267 313 Q C 0.763 176.835 176.000 0.120 0.000 1.035 313 Q CA -0.383 55.475 55.803 0.092 0.000 0.856 313 Q CB 2.338 31.149 28.738 0.122 0.000 1.337 313 Q HN -0.036 nan 8.270 nan 0.000 0.450 314 R N 0.472 120.995 120.500 0.039 0.000 2.055 314 R HA -0.043 4.297 4.340 -0.000 0.000 0.226 314 R C 0.937 177.184 176.300 -0.088 0.000 1.135 314 R CA 1.711 57.774 56.100 -0.063 0.000 0.959 314 R CB -0.037 30.171 30.300 -0.152 0.000 0.854 314 R HN 0.810 nan 8.270 nan 0.000 0.431 315 T N -2.614 111.878 114.554 -0.102 0.000 2.814 315 T HA 0.225 4.575 4.350 -0.000 0.000 0.284 315 T C 1.013 175.502 174.700 -0.352 0.000 0.998 315 T CA -0.621 61.351 62.100 -0.215 0.000 0.935 315 T CB 0.961 69.778 68.868 -0.086 0.000 1.167 315 T HN 0.144 nan 8.240 nan 0.000 0.545 316 M N -0.125 119.060 119.600 -0.692 0.000 2.333 316 M HA 0.119 4.599 4.480 -0.000 0.000 0.257 316 M C 1.892 177.830 176.300 -0.604 0.000 1.078 316 M CA -0.123 54.728 55.300 -0.749 0.000 1.005 316 M CB -0.012 31.819 32.600 -1.281 0.000 1.444 316 M HN 0.755 nan 8.290 nan 0.000 0.496 317 T N 0.739 114.972 114.554 -0.535 0.000 2.685 317 T HA -0.158 4.192 4.350 -0.000 0.000 0.268 317 T C 0.846 175.325 174.700 -0.367 0.000 1.034 317 T CA 1.621 63.456 62.100 -0.441 0.000 1.149 317 T CB -0.266 68.187 68.868 -0.693 0.000 0.860 317 T HN 0.404 nan 8.240 nan 0.000 0.449 318 F N 0.602 120.541 119.950 -0.019 0.000 2.750 318 F HA 0.367 4.894 4.527 -0.000 0.000 0.297 318 F C 0.876 176.670 175.800 -0.011 0.000 1.138 318 F CA -0.642 57.361 58.000 0.006 0.000 1.346 318 F CB 0.362 39.374 39.000 0.021 0.000 0.965 318 F HN -0.289 nan 8.300 nan 0.000 0.514 319 R N 1.713 122.254 120.500 0.067 0.000 2.564 319 R HA 0.178 4.518 4.340 -0.000 0.000 0.282 319 R C -2.042 174.274 176.300 0.028 0.000 1.573 319 R CA -1.387 54.732 56.100 0.031 0.000 1.588 319 R CB 0.600 30.877 30.300 -0.038 0.000 1.154 319 R HN -0.032 nan 8.270 nan 0.000 0.606 320 P HA -0.206 nan 4.420 nan 0.000 0.216 320 P C 1.183 178.538 177.300 0.091 0.000 1.150 320 P CA 1.247 64.403 63.100 0.094 0.000 0.843 320 P CB 0.373 32.130 31.700 0.096 0.000 0.787 321 L N -0.448 120.815 121.223 0.067 0.000 2.056 321 L HA -0.115 4.225 4.340 -0.000 0.000 0.207 321 L C 2.720 179.634 176.870 0.073 0.000 1.078 321 L CA 1.695 56.571 54.840 0.059 0.000 0.749 321 L CB -1.208 40.873 42.059 0.037 0.000 0.901 321 L HN 0.012 nan 8.230 nan 0.000 0.433 322 S N -0.592 115.155 115.700 0.079 0.000 2.382 322 S HA -0.209 4.261 4.470 -0.000 0.000 0.228 322 S C 1.921 176.631 174.600 0.184 0.000 1.027 322 S CA 1.120 59.414 58.200 0.157 0.000 0.991 322 S CB -0.179 63.070 63.200 0.081 0.000 0.823 322 S HN 0.431 nan 8.310 nan 0.000 0.469 323 Q N 0.475 120.340 119.800 0.108 0.000 2.061 323 Q HA -0.148 4.192 4.340 -0.000 0.000 0.204 323 Q C 2.660 178.892 176.000 0.386 0.000 0.984 323 Q CA 1.886 57.819 55.803 0.218 0.000 0.846 323 Q CB -0.582 28.315 28.738 0.264 0.000 0.902 323 Q HN 0.804 nan 8.270 nan 0.000 0.421 324 T N -0.566 114.165 114.554 0.294 0.000 2.777 324 T HA -0.127 4.223 4.350 -0.000 0.000 0.266 324 T C 1.829 176.646 174.700 0.194 0.000 1.040 324 T CA 0.749 63.024 62.100 0.292 0.000 1.141 324 T CB -0.358 68.611 68.868 0.170 0.000 0.868 324 T HN 0.082 nan 8.240 nan 0.000 0.444 325 L N 0.591 121.861 121.223 0.078 0.000 2.043 325 L HA 0.064 4.404 4.340 -0.000 0.000 0.212 325 L C 2.210 179.043 176.870 -0.062 0.000 1.075 325 L CA 1.523 56.288 54.840 -0.126 0.000 0.752 325 L CB -1.389 40.440 42.059 -0.383 0.000 0.891 325 L HN 0.385 nan 8.230 nan 0.000 0.432 326 F N -1.161 118.825 119.950 0.060 0.000 2.069 326 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 326 F C 1.933 177.629 175.800 -0.173 0.000 1.113 326 F CA 1.896 59.922 58.000 0.044 0.000 1.214 326 F CB -0.658 38.255 39.000 -0.145 0.000 0.978 326 F HN 0.122 nan 8.300 nan 0.000 0.474 327 W N -0.487 120.887 121.300 0.123 0.000 2.519 327 W HA -0.072 4.588 4.660 -0.000 0.000 0.266 327 W C 2.034 178.502 176.519 -0.085 0.000 1.253 327 W CA -0.018 57.314 57.345 -0.021 0.000 1.274 327 W CB -0.498 29.025 29.460 0.105 0.000 1.114 327 W HN 0.053 nan 8.180 nan 0.000 0.596 328 L N -0.085 121.204 121.223 0.110 0.000 2.017 328 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 328 L C 2.381 179.226 176.870 -0.043 0.000 1.073 328 L CA 1.574 56.431 54.840 0.028 0.000 0.745 328 L CB -1.456 40.587 42.059 -0.027 0.000 0.894 328 L HN 0.018 nan 8.230 nan 0.000 0.432 329 L N -1.377 119.764 121.223 -0.137 0.000 2.042 329 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 329 L C 2.383 179.150 176.870 -0.172 0.000 1.076 329 L CA 1.641 56.384 54.840 -0.162 0.000 0.749 329 L CB -0.615 41.319 42.059 -0.207 0.000 0.893 329 L HN 0.070 nan 8.230 nan 0.000 0.432 330 V N 0.126 119.875 119.914 -0.275 0.000 2.255 330 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 330 V C 2.816 178.886 176.094 -0.039 0.000 1.051 330 V CA 1.799 63.982 62.300 -0.195 0.000 1.018 330 V CB -1.453 30.290 31.823 -0.134 0.000 0.641 330 V HN 0.625 nan 8.190 nan 0.000 0.445 331 A N 0.247 123.083 122.820 0.026 0.000 1.940 331 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 331 A C 2.156 179.757 177.584 0.029 0.000 1.176 331 A CA 2.116 54.176 52.037 0.038 0.000 0.631 331 A CB -0.852 18.179 19.000 0.051 0.000 0.814 331 A HN 0.583 nan 8.150 nan 0.000 0.446 332 N N 0.324 119.035 118.700 0.019 0.000 2.094 332 N HA -0.144 4.596 4.740 -0.000 0.000 0.191 332 N C 1.619 177.155 175.510 0.044 0.000 1.023 332 N CA 1.788 54.863 53.050 0.043 0.000 0.857 332 N CB -0.408 38.107 38.487 0.047 0.000 1.013 332 N HN 0.530 nan 8.380 nan 0.000 0.426 333 L N 0.407 121.630 121.223 -0.000 0.000 2.056 333 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 333 L C 2.461 179.336 176.870 0.009 0.000 1.078 333 L CA 0.591 55.405 54.840 -0.044 0.000 0.749 333 L CB -0.357 41.603 42.059 -0.164 0.000 0.901 333 L HN 0.159 nan 8.230 nan 0.000 0.433 334 L N -0.446 120.792 121.223 0.025 0.000 2.046 334 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 334 L C 2.510 179.464 176.870 0.140 0.000 1.077 334 L CA 1.421 56.299 54.840 0.064 0.000 0.747 334 L CB -0.444 41.636 42.059 0.034 0.000 0.896 334 L HN 0.243 nan 8.230 nan 0.000 0.432 335 I N -0.257 120.401 120.570 0.146 0.000 2.163 335 I HA -0.338 3.832 4.170 -0.000 0.000 0.243 335 I C 2.474 178.742 176.117 0.250 0.000 1.085 335 I CA 1.428 62.888 61.300 0.268 0.000 1.347 335 I CB -0.242 37.888 38.000 0.217 0.000 1.044 335 I HN 0.224 nan 8.210 nan 0.000 0.408 336 L N -0.068 121.236 121.223 0.135 0.000 2.083 336 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 336 L C 2.638 179.569 176.870 0.101 0.000 1.083 336 L CA 1.491 56.378 54.840 0.079 0.000 0.752 336 L CB -0.824 41.260 42.059 0.041 0.000 0.899 336 L HN 0.271 nan 8.230 nan 0.000 0.433 337 T N -1.252 113.398 114.554 0.161 0.000 2.684 337 T HA -0.267 4.083 4.350 -0.000 0.000 0.267 337 T C 1.317 176.121 174.700 0.172 0.000 1.036 337 T CA 1.741 63.955 62.100 0.189 0.000 1.148 337 T CB -0.419 68.575 68.868 0.210 0.000 0.863 337 T HN 0.530 nan 8.240 nan 0.000 0.436 338 W N 1.999 123.295 121.300 -0.006 0.000 2.355 338 W HA -0.075 4.585 4.660 -0.000 0.000 0.309 338 W C 1.676 178.115 176.519 -0.133 0.000 1.206 338 W CA 0.497 57.804 57.345 -0.064 0.000 1.284 338 W CB -0.608 28.816 29.460 -0.060 0.000 1.145 338 W HN 0.061 nan 8.180 nan 0.000 0.502 339 I N 1.334 121.674 120.570 -0.383 0.000 2.286 339 I HA -0.173 3.997 4.170 -0.000 0.000 0.248 339 I C 2.550 178.428 176.117 -0.398 0.000 1.115 339 I CA 1.803 62.729 61.300 -0.623 0.000 1.392 339 I CB -2.060 35.741 38.000 -0.332 0.000 1.065 339 I HN 0.231 nan 8.210 nan 0.000 0.418 340 G N 0.603 109.302 108.800 -0.168 0.000 2.450 340 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.220 340 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.220 340 G C 1.633 176.526 174.900 -0.011 0.000 1.130 340 G CA 1.119 46.203 45.100 -0.027 0.000 0.760 340 G HN 0.552 nan 8.290 nan 0.000 0.557 341 S N -0.968 114.662 115.700 -0.117 0.000 2.593 341 S HA 0.249 4.719 4.470 -0.000 0.000 0.217 341 S C 0.820 175.267 174.600 -0.255 0.000 0.966 341 S CA -0.100 58.033 58.200 -0.111 0.000 0.914 341 S CB 0.210 63.380 63.200 -0.049 0.000 0.776 341 S HN 0.218 nan 8.310 nan 0.000 0.523 342 Q N 2.278 121.804 119.800 -0.456 0.000 2.215 342 Q HA 0.539 4.878 4.340 -0.000 0.000 0.256 342 Q C -2.606 173.197 176.000 -0.327 0.000 0.972 342 Q CA -2.417 53.012 55.803 -0.623 0.000 0.889 342 Q CB 0.855 28.694 28.738 -1.499 0.000 1.281 342 Q HN 0.229 nan 8.270 nan 0.000 0.456 343 P HA 0.077 nan 4.420 nan 0.000 0.272 343 P C -0.352 176.987 177.300 0.065 0.000 1.240 343 P CA -0.278 62.816 63.100 -0.009 0.000 0.791 343 P CB 0.595 32.322 31.700 0.045 0.000 0.978 344 V N 1.979 121.920 119.914 0.045 0.000 2.229 344 V HA 0.155 4.275 4.120 -0.000 0.000 0.245 344 V C 0.653 176.780 176.094 0.054 0.000 1.243 344 V CA 0.665 62.982 62.300 0.027 0.000 1.176 344 V CB -1.615 30.197 31.823 -0.019 0.000 1.323 344 V HN 0.547 nan 8.190 nan 0.000 0.499 345 E N 0.739 120.990 120.200 0.085 0.000 2.445 345 E HA 0.385 4.735 4.350 -0.000 0.000 0.279 345 E C -1.143 175.429 176.600 -0.047 0.000 1.018 345 E CA -1.144 55.275 56.400 0.033 0.000 0.816 345 E CB 1.927 31.643 29.700 0.026 0.000 1.356 345 E HN 0.658 nan 8.360 nan 0.000 0.462 346 H N 2.275 121.265 119.070 -0.134 0.000 2.732 346 H HA 0.113 4.669 4.556 -0.000 0.000 0.351 346 H C -1.594 173.504 175.328 -0.384 0.000 1.090 346 H CA -1.023 54.917 56.048 -0.181 0.000 1.431 346 H CB 0.966 30.657 29.762 -0.118 0.000 1.447 346 H HN 0.203 nan 8.280 nan 0.000 0.582 347 P HA -0.005 nan 4.420 nan 0.000 0.261 347 P C 0.803 177.832 177.300 -0.452 0.000 1.268 347 P CA 0.411 62.852 63.100 -1.098 0.000 0.833 347 P CB 0.187 31.354 31.700 -0.888 0.000 1.231 348 F N 0.273 120.060 119.950 -0.272 0.000 2.202 348 F HA -0.141 4.386 4.527 -0.000 0.000 0.301 348 F C 2.410 178.087 175.800 -0.205 0.000 1.082 348 F CA 0.481 58.307 58.000 -0.290 0.000 1.313 348 F CB -0.726 38.073 39.000 -0.335 0.000 1.024 348 F HN -0.192 nan 8.300 nan 0.000 0.495 349 I N -0.218 120.362 120.570 0.016 0.000 2.142 349 I HA -0.280 3.890 4.170 -0.000 0.000 0.240 349 I C 2.452 178.574 176.117 0.008 0.000 1.078 349 I CA 1.167 62.472 61.300 0.008 0.000 1.343 349 I CB -0.402 37.612 38.000 0.023 0.000 1.046 349 I HN 0.113 nan 8.210 nan 0.000 0.405 350 I N 1.236 121.815 120.570 0.014 0.000 2.252 350 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 350 I C 2.298 178.432 176.117 0.028 0.000 1.102 350 I CA 1.602 62.921 61.300 0.032 0.000 1.385 350 I CB -0.260 37.779 38.000 0.065 0.000 1.064 350 I HN 0.078 nan 8.210 nan 0.000 0.414 351 I N 0.478 121.060 120.570 0.019 0.000 2.208 351 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 351 I C 2.538 178.683 176.117 0.046 0.000 1.097 351 I CA 1.547 62.881 61.300 0.058 0.000 1.363 351 I CB -1.263 36.797 38.000 0.101 0.000 1.051 351 I HN 0.393 nan 8.210 nan 0.000 0.413 352 G N 0.142 108.947 108.800 0.007 0.000 2.440 352 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.218 352 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.218 352 G C 1.555 176.465 174.900 0.016 0.000 1.154 352 G CA 0.582 45.674 45.100 -0.013 0.000 0.767 352 G HN 0.437 nan 8.290 nan 0.000 0.552 353 Q N -0.703 119.111 119.800 0.024 0.000 2.172 353 Q HA 0.064 4.404 4.340 -0.000 0.000 0.200 353 Q C 2.698 178.736 176.000 0.064 0.000 0.964 353 Q CA 0.782 56.610 55.803 0.041 0.000 0.855 353 Q CB -0.152 28.605 28.738 0.032 0.000 0.918 353 Q HN 0.317 nan 8.270 nan 0.000 0.444 354 M N 0.294 119.931 119.600 0.061 0.000 2.067 354 M HA -0.108 4.372 4.480 -0.000 0.000 0.260 354 M C 2.345 178.696 176.300 0.085 0.000 1.069 354 M CA 1.632 56.974 55.300 0.069 0.000 1.117 354 M CB -1.244 31.396 32.600 0.066 0.000 1.334 354 M HN 0.269 nan 8.290 nan 0.000 0.407 355 A N -0.118 122.753 122.820 0.084 0.000 1.902 355 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 355 A C 2.492 180.145 177.584 0.115 0.000 1.181 355 A CA 2.221 54.313 52.037 0.092 0.000 0.623 355 A CB -0.854 18.195 19.000 0.082 0.000 0.818 355 A HN 0.518 nan 8.150 nan 0.000 0.443 356 S N -0.534 115.234 115.700 0.113 0.000 2.368 356 S HA -0.127 4.343 4.470 -0.000 0.000 0.225 356 S C 1.848 176.643 174.600 0.326 0.000 1.030 356 S CA 1.405 59.716 58.200 0.184 0.000 0.999 356 S CB -0.415 62.888 63.200 0.171 0.000 0.844 356 S HN 0.455 nan 8.310 nan 0.000 0.459 357 L N 2.388 123.750 121.223 0.232 0.000 2.056 357 L HA -0.085 4.255 4.340 -0.000 0.000 0.207 357 L C 2.419 179.411 176.870 0.203 0.000 1.078 357 L CA 2.034 57.011 54.840 0.227 0.000 0.749 357 L CB -0.935 41.201 42.059 0.128 0.000 0.901 357 L HN 0.402 nan 8.230 nan 0.000 0.433 358 S N -1.861 113.924 115.700 0.142 0.000 2.402 358 S HA -0.261 4.209 4.470 -0.000 0.000 0.229 358 S C 2.042 176.682 174.600 0.068 0.000 1.021 358 S CA 1.036 59.285 58.200 0.082 0.000 0.974 358 S CB -1.208 62.025 63.200 0.055 0.000 0.800 358 S HN 0.565 nan 8.310 nan 0.000 0.484 359 Y N 2.134 122.413 120.300 -0.036 0.000 2.049 359 Y HA -0.144 4.406 4.550 -0.000 0.000 0.277 359 Y C 1.848 177.638 175.900 -0.184 0.000 1.143 359 Y CA 1.505 59.508 58.100 -0.163 0.000 1.115 359 Y CB -0.900 37.389 38.460 -0.286 0.000 0.975 359 Y HN 0.234 nan 8.280 nan 0.000 0.487 360 F N -0.108 119.848 119.950 0.011 0.000 2.171 360 F HA -0.212 4.315 4.527 -0.000 0.000 0.300 360 F C 2.443 178.186 175.800 -0.094 0.000 1.090 360 F CA 1.832 59.782 58.000 -0.084 0.000 1.293 360 F CB -0.894 38.147 39.000 0.070 0.000 1.013 360 F HN 0.016 nan 8.300 nan 0.000 0.486 361 T N 0.680 115.298 114.554 0.106 0.000 2.708 361 T HA -0.165 4.185 4.350 -0.000 0.000 0.266 361 T C 2.097 176.765 174.700 -0.054 0.000 1.037 361 T CA 1.447 63.567 62.100 0.033 0.000 1.146 361 T CB -0.465 68.418 68.868 0.025 0.000 0.865 361 T HN 0.179 nan 8.240 nan 0.000 0.435 362 I N 0.650 121.143 120.570 -0.129 0.000 2.208 362 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 362 I C 2.199 178.214 176.117 -0.170 0.000 1.097 362 I CA 1.340 62.494 61.300 -0.244 0.000 1.363 362 I CB -0.352 37.467 38.000 -0.301 0.000 1.051 362 I HN 0.205 nan 8.210 nan 0.000 0.413 363 L N -0.321 120.834 121.223 -0.113 0.000 2.162 363 L HA -0.099 4.241 4.340 -0.000 0.000 0.205 363 L C 2.343 179.233 176.870 0.033 0.000 1.086 363 L CA 0.867 55.715 54.840 0.014 0.000 0.778 363 L CB -0.257 41.700 42.059 -0.171 0.000 0.928 363 L HN 0.224 nan 8.230 nan 0.000 0.446 364 L N -1.001 120.234 121.223 0.020 0.000 2.202 364 L HA -0.020 4.320 4.340 -0.000 0.000 0.205 364 L C 2.120 179.011 176.870 0.035 0.000 1.083 364 L CA 1.025 55.894 54.840 0.049 0.000 0.790 364 L CB 0.045 42.154 42.059 0.082 0.000 0.942 364 L HN 0.195 nan 8.230 nan 0.000 0.452 365 I N -1.346 119.233 120.570 0.014 0.000 3.136 365 I HA -0.088 4.082 4.170 -0.000 0.000 0.262 365 I C 2.151 178.257 176.117 -0.018 0.000 1.132 365 I CA 0.236 61.537 61.300 0.002 0.000 1.450 365 I CB 0.157 38.157 38.000 -0.001 0.000 1.315 365 I HN 0.038 nan 8.210 nan 0.000 0.460 366 L N 0.159 121.342 121.223 -0.066 0.000 2.027 366 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 366 L C 2.591 179.403 176.870 -0.097 0.000 1.074 366 L CA 1.790 56.559 54.840 -0.118 0.000 0.745 366 L CB -0.589 41.340 42.059 -0.218 0.000 0.898 366 L HN 0.169 nan 8.230 nan 0.000 0.433 367 F N 0.700 120.606 119.950 -0.074 0.000 2.069 367 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 367 F C 0.056 175.797 175.800 -0.098 0.000 1.113 367 F CA 1.588 59.533 58.000 -0.092 0.000 1.214 367 F CB -1.380 37.549 39.000 -0.118 0.000 0.978 367 F HN 0.142 nan 8.300 nan 0.000 0.474 368 P HA -0.121 nan 4.420 nan 0.000 0.217 368 P C 1.421 178.729 177.300 0.013 0.000 1.150 368 P CA 1.786 64.903 63.100 0.030 0.000 0.832 368 P CB -0.292 31.421 31.700 0.022 0.000 0.787 369 T N 0.819 115.381 114.554 0.013 0.000 2.674 369 T HA -0.071 4.279 4.350 -0.000 0.000 0.265 369 T C 1.911 176.611 174.700 -0.000 0.000 1.039 369 T CA 1.033 63.133 62.100 0.000 0.000 1.150 369 T CB -0.582 68.280 68.868 -0.009 0.000 0.864 369 T HN -0.056 nan 8.240 nan 0.000 0.427 370 I N 1.597 122.168 120.570 0.001 0.000 2.335 370 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 370 I C 2.806 178.930 176.117 0.012 0.000 1.129 370 I CA 1.254 62.557 61.300 0.005 0.000 1.402 370 I CB -1.808 36.192 38.000 0.000 0.000 1.069 370 I HN 0.312 nan 8.210 nan 0.000 0.424 371 G N 0.245 109.050 108.800 0.008 0.000 2.421 371 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.216 371 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.216 371 G C 1.707 176.589 174.900 -0.030 0.000 1.171 371 G CA 1.351 46.428 45.100 -0.037 0.000 0.775 371 G HN 0.304 nan 8.290 nan 0.000 0.543 372 T N 1.010 115.552 114.554 -0.020 0.000 2.708 372 T HA -0.132 4.218 4.350 -0.000 0.000 0.266 372 T C 2.266 176.972 174.700 0.010 0.000 1.037 372 T CA 1.252 63.349 62.100 -0.005 0.000 1.146 372 T CB -0.297 68.570 68.868 -0.002 0.000 0.865 372 T HN 0.136 nan 8.240 nan 0.000 0.435 373 L N 1.472 122.700 121.223 0.008 0.000 2.013 373 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 373 L C 2.243 179.125 176.870 0.021 0.000 1.073 373 L CA 1.905 56.753 54.840 0.013 0.000 0.753 373 L CB -0.651 41.413 42.059 0.008 0.000 0.890 373 L HN 0.291 nan 8.230 nan 0.000 0.432 374 E N -0.767 119.446 120.200 0.022 0.000 2.153 374 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 374 E C 1.886 178.519 176.600 0.056 0.000 0.988 374 E CA 0.999 57.419 56.400 0.033 0.000 0.811 374 E CB -0.151 29.567 29.700 0.030 0.000 0.746 374 E HN 0.547 nan 8.360 nan 0.000 0.466 375 N N 0.950 119.686 118.700 0.061 0.000 2.166 375 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 375 N C 1.435 177.018 175.510 0.121 0.000 1.019 375 N CA 1.079 54.199 53.050 0.116 0.000 0.856 375 N CB -0.028 38.510 38.487 0.084 0.000 0.993 375 N HN 0.162 nan 8.380 nan 0.000 0.426 376 K N 0.315 120.755 120.400 0.067 0.000 2.057 376 K HA 0.073 4.393 4.320 -0.000 0.000 0.206 376 K C 1.884 178.496 176.600 0.020 0.000 1.050 376 K CA 0.852 57.167 56.287 0.046 0.000 0.935 376 K CB -0.101 32.417 32.500 0.029 0.000 0.715 376 K HN 0.142 nan 8.250 nan 0.000 0.439 377 M N 0.644 120.255 119.600 0.018 0.000 2.629 377 M HA -0.088 4.392 4.480 -0.000 0.000 0.257 377 M C 1.177 177.463 176.300 -0.023 0.000 1.071 377 M CA 1.089 56.389 55.300 0.000 0.000 1.077 377 M CB 0.059 32.665 32.600 0.009 0.000 1.423 377 M HN 0.100 nan 8.290 nan 0.000 0.508 378 L N -0.730 120.476 121.223 -0.029 0.000 2.728 378 L HA 0.176 4.516 4.340 -0.000 0.000 0.238 378 L C 0.249 176.955 176.870 -0.275 0.000 1.143 378 L CA -0.293 54.472 54.840 -0.125 0.000 0.937 378 L CB -0.088 41.936 42.059 -0.058 0.000 1.225 378 L HN 0.335 nan 8.230 nan 0.000 0.507 379 N N 0.081 118.696 118.700 -0.142 0.000 2.746 379 N HA -0.259 4.481 4.740 -0.000 0.000 0.250 379 N C -0.855 174.569 175.510 -0.144 0.000 1.055 379 N CA 0.710 53.680 53.050 -0.132 0.000 0.699 379 N CB -1.244 37.148 38.487 -0.159 0.000 0.919 379 N HN 0.395 nan 8.380 nan 0.000 0.548 380 Y N 0.000 120.300 120.300 -0.000 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.101 58.100 0.002 0.000 1.940 380 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758