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 1fnt_1_H DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKD GVILGADSRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY GTPSTETAAS VFKELCYENK DNLTAGIIVA DATA SEQUENCE GYDDKNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AGVERLIFYP DEYEQL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.712 174.700 0.020 0.000 1.109 1 T CA 0.000 62.111 62.100 0.018 0.000 1.349 1 T CB 0.000 68.882 68.868 0.024 0.000 0.612 2 S N 2.226 117.927 115.700 0.001 0.000 2.325 2 S HA 0.598 5.068 4.470 -0.000 0.000 0.228 2 S C -0.361 174.215 174.600 -0.039 0.000 0.942 2 S CA -0.522 57.671 58.200 -0.012 0.000 1.070 2 S CB -0.159 63.032 63.200 -0.016 0.000 1.232 2 S HN 1.265 nan 8.310 nan 0.000 0.405 3 I N 0.586 121.131 120.570 -0.041 0.000 3.239 3 I HA 0.902 5.072 4.170 -0.000 0.000 0.314 3 I C -0.750 175.320 176.117 -0.077 0.000 1.126 3 I CA -1.346 59.924 61.300 -0.051 0.000 0.973 3 I CB 2.347 40.336 38.000 -0.018 0.000 1.252 3 I HN 0.681 nan 8.210 nan 0.000 0.463 4 M N 1.665 121.218 119.600 -0.079 0.000 3.198 4 M HA 0.756 5.236 4.480 -0.000 0.000 0.273 4 M C -2.391 173.860 176.300 -0.082 0.000 0.983 4 M CA -0.614 54.627 55.300 -0.098 0.000 0.801 4 M CB 1.797 34.309 32.600 -0.146 0.000 1.603 4 M HN 1.107 nan 8.290 nan 0.000 0.559 5 A N 1.354 124.129 122.820 -0.074 0.000 2.488 5 A HA 0.750 5.070 4.320 -0.000 0.000 0.295 5 A C -1.713 175.853 177.584 -0.030 0.000 1.045 5 A CA -0.620 51.382 52.037 -0.059 0.000 0.703 5 A CB 1.914 20.894 19.000 -0.032 0.000 1.271 5 A HN 0.929 nan 8.150 nan 0.000 0.400 6 V N 1.910 121.791 119.914 -0.056 0.000 2.540 6 V HA 0.724 4.844 4.120 -0.000 0.000 0.302 6 V C 0.390 176.459 176.094 -0.042 0.000 1.035 6 V CA -0.317 61.971 62.300 -0.020 0.000 0.873 6 V CB 1.919 33.714 31.823 -0.046 0.000 0.992 6 V HN 1.101 nan 8.190 nan 0.000 0.428 7 T N 2.049 116.649 114.554 0.075 0.000 2.928 7 T HA 0.883 5.233 4.350 -0.000 0.000 0.284 7 T C -0.526 174.365 174.700 0.318 0.000 1.008 7 T CA -0.410 61.789 62.100 0.166 0.000 1.057 7 T CB 1.961 70.929 68.868 0.166 0.000 1.018 7 T HN 0.845 nan 8.240 nan 0.000 0.493 8 F N -0.935 119.040 119.950 0.041 0.000 3.523 8 F HA 0.597 5.124 4.527 -0.000 0.000 0.328 8 F C 0.744 176.542 175.800 -0.003 0.000 1.181 8 F CA -1.960 56.053 58.000 0.022 0.000 0.901 8 F CB 0.406 39.410 39.000 0.007 0.000 1.586 8 F HN 0.488 nan 8.300 nan 0.000 0.520 9 K N -0.290 119.868 120.400 -0.403 0.000 2.147 9 K HA -0.059 4.261 4.320 -0.000 0.000 0.205 9 K C 0.420 176.689 176.600 -0.553 0.000 1.049 9 K CA 2.034 58.053 56.287 -0.446 0.000 0.936 9 K CB -0.245 32.036 32.500 -0.366 0.000 0.722 9 K HN 0.473 nan 8.250 nan 0.000 0.446 10 D N -1.207 118.554 120.400 -1.064 0.000 2.369 10 D HA 0.122 4.762 4.640 -0.000 0.000 0.211 10 D C 1.012 177.049 176.300 -0.438 0.000 1.077 10 D CA 0.634 54.253 54.000 -0.635 0.000 0.842 10 D CB 1.293 41.739 40.800 -0.590 0.000 0.947 10 D HN 0.357 nan 8.370 nan 0.000 0.509 11 G N -0.183 108.491 108.800 -0.209 0.000 1.812 11 G HA2 0.093 4.053 3.960 -0.000 0.000 0.053 11 G HA3 0.093 4.053 3.960 -0.000 0.000 0.053 11 G C -1.200 173.907 174.900 0.344 0.000 0.844 11 G CA 0.054 45.158 45.100 0.007 0.000 1.151 11 G HN 0.400 nan 8.290 nan 0.000 0.362 12 V N 0.405 120.456 119.914 0.227 0.000 3.108 12 V HA 0.725 4.845 4.120 -0.000 0.000 0.287 12 V C -1.782 174.239 176.094 -0.121 0.000 1.436 12 V CA -0.626 61.694 62.300 0.034 0.000 1.001 12 V CB 1.803 33.658 31.823 0.053 0.000 1.141 12 V HN 0.954 nan 8.190 nan 0.000 0.443 13 I N 5.699 126.122 120.570 -0.246 0.000 2.619 13 I HA 0.585 4.755 4.170 -0.000 0.000 0.292 13 I C -1.057 174.946 176.117 -0.189 0.000 1.100 13 I CA -0.814 60.343 61.300 -0.239 0.000 1.043 13 I CB 2.017 39.828 38.000 -0.315 0.000 1.239 13 I HN 0.669 nan 8.210 nan 0.000 0.420 14 L N 3.543 124.676 121.223 -0.151 0.000 2.346 14 L HA 1.101 5.441 4.340 -0.000 0.000 0.274 14 L C -0.149 176.648 176.870 -0.121 0.000 1.007 14 L CA -0.228 54.547 54.840 -0.110 0.000 0.818 14 L CB 1.731 43.764 42.059 -0.043 0.000 1.284 14 L HN 0.581 nan 8.230 nan 0.000 0.424 15 G N 0.548 109.275 108.800 -0.122 0.000 2.660 15 G HA2 0.917 4.877 3.960 -0.000 0.000 0.294 15 G HA3 0.917 4.877 3.960 -0.000 0.000 0.294 15 G C -1.722 173.112 174.900 -0.110 0.000 1.369 15 G CA -0.298 44.724 45.100 -0.131 0.000 0.912 15 G HN 1.086 nan 8.290 nan 0.000 0.479 16 A N 0.443 123.203 122.820 -0.099 0.000 2.581 16 A HA 0.767 5.087 4.320 -0.000 0.000 0.290 16 A C -0.440 177.091 177.584 -0.089 0.000 1.119 16 A CA -0.114 51.873 52.037 -0.084 0.000 0.670 16 A CB 1.076 20.053 19.000 -0.039 0.000 1.280 16 A HN 0.960 nan 8.150 nan 0.000 0.425 17 D N -0.071 120.280 120.400 -0.081 0.000 2.315 17 D HA 0.411 5.051 4.640 -0.000 0.000 0.275 17 D C 1.084 177.359 176.300 -0.041 0.000 1.218 17 D CA 0.781 54.733 54.000 -0.080 0.000 1.040 17 D CB 0.079 40.830 40.800 -0.081 0.000 1.123 17 D HN 0.834 nan 8.370 nan 0.000 0.541 18 S N -3.366 112.317 115.700 -0.028 0.000 2.651 18 S HA 0.103 4.573 4.470 -0.000 0.000 0.259 18 S C 0.739 175.332 174.600 -0.012 0.000 1.073 18 S CA -0.590 57.604 58.200 -0.010 0.000 1.090 18 S CB 0.002 63.202 63.200 0.000 0.000 1.042 18 S HN 0.483 nan 8.310 nan 0.000 0.581 19 R N 3.116 123.605 120.500 -0.019 0.000 2.370 19 R HA 0.324 4.664 4.340 -0.000 0.000 0.309 19 R C -0.849 175.438 176.300 -0.022 0.000 1.059 19 R CA 0.798 56.883 56.100 -0.025 0.000 0.981 19 R CB 0.207 30.492 30.300 -0.025 0.000 0.972 19 R HN 0.433 nan 8.270 nan 0.000 0.437 20 T N 0.772 115.306 114.554 -0.032 0.000 2.847 20 T HA 0.260 4.610 4.350 -0.000 0.000 0.291 20 T C -0.167 174.511 174.700 -0.036 0.000 0.998 20 T CA -0.844 61.243 62.100 -0.021 0.000 0.967 20 T CB 1.608 70.469 68.868 -0.012 0.000 0.954 20 T HN 0.549 nan 8.240 nan 0.000 0.441 21 T N 0.135 114.681 114.554 -0.014 0.000 2.797 21 T HA 0.609 4.959 4.350 -0.000 0.000 0.279 21 T C 0.153 174.875 174.700 0.036 0.000 0.991 21 T CA -0.650 61.446 62.100 -0.007 0.000 0.979 21 T CB 1.149 70.017 68.868 -0.000 0.000 0.943 21 T HN 0.853 nan 8.240 nan 0.000 0.444 22 T N 1.417 116.018 114.554 0.078 0.000 2.832 22 T HA 0.635 4.985 4.350 -0.000 0.000 0.313 22 T C 1.111 175.885 174.700 0.124 0.000 1.035 22 T CA 0.136 62.299 62.100 0.106 0.000 0.950 22 T CB 0.032 68.987 68.868 0.146 0.000 0.984 22 T HN 1.794 nan 8.240 nan 0.000 0.486 23 G N 3.040 111.889 108.800 0.083 0.000 2.552 23 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.265 23 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.265 23 G C 0.797 175.751 174.900 0.089 0.000 1.234 23 G CA -0.104 45.043 45.100 0.079 0.000 0.944 23 G HN 1.751 nan 8.290 nan 0.000 0.568 24 A N -0.588 122.291 122.820 0.099 0.000 2.327 24 A HA 0.575 4.895 4.320 -0.000 0.000 0.228 24 A C 0.376 178.044 177.584 0.140 0.000 1.275 24 A CA 1.338 53.432 52.037 0.094 0.000 0.875 24 A CB -0.325 18.721 19.000 0.077 0.000 0.925 24 A HN 1.654 nan 8.150 nan 0.000 0.493 25 Y N -0.626 119.684 120.300 0.016 0.000 2.487 25 Y HA 0.616 5.166 4.550 -0.000 0.000 0.337 25 Y C -0.445 175.465 175.900 0.017 0.000 1.076 25 Y CA -1.634 56.476 58.100 0.015 0.000 1.115 25 Y CB 1.032 39.499 38.460 0.013 0.000 1.235 25 Y HN 0.081 nan 8.280 nan 0.000 0.468 26 I N 6.295 126.313 120.570 -0.919 0.000 2.281 26 I HA 0.275 4.445 4.170 -0.000 0.000 0.293 26 I C 0.885 176.461 176.117 -0.902 0.000 1.085 26 I CA -0.018 60.857 61.300 -0.709 0.000 1.257 26 I CB 0.973 38.720 38.000 -0.422 0.000 1.430 26 I HN 0.909 nan 8.210 nan 0.000 0.489 27 A N 5.791 128.385 122.820 -0.377 0.000 1.855 27 A HA -0.120 4.200 4.320 -0.000 0.000 0.215 27 A C 1.137 178.676 177.584 -0.074 0.000 1.191 27 A CA 1.336 53.313 52.037 -0.098 0.000 0.613 27 A CB -0.052 18.961 19.000 0.021 0.000 0.829 27 A HN 0.776 nan 8.150 nan 0.000 0.442 28 N N -0.727 117.926 118.700 -0.079 0.000 2.621 28 N HA 0.083 4.823 4.740 -0.000 0.000 0.271 28 N C -0.074 175.407 175.510 -0.048 0.000 1.181 28 N CA -0.321 52.705 53.050 -0.040 0.000 0.805 28 N CB 0.879 39.362 38.487 -0.006 0.000 1.351 28 N HN 0.445 nan 8.380 nan 0.000 0.539 29 R N 1.284 121.749 120.500 -0.057 0.000 2.346 29 R HA 0.084 4.424 4.340 -0.000 0.000 0.208 29 R C -0.059 176.237 176.300 -0.008 0.000 1.052 29 R CA 0.323 56.398 56.100 -0.041 0.000 1.116 29 R CB -0.473 29.801 30.300 -0.043 0.000 1.003 29 R HN 0.142 nan 8.270 nan 0.000 0.482 30 V N -2.003 117.911 119.914 -0.000 0.000 2.502 30 V HA 0.302 4.422 4.120 -0.000 0.000 0.261 30 V C -0.541 175.563 176.094 0.016 0.000 0.996 30 V CA -0.863 61.446 62.300 0.015 0.000 1.095 30 V CB 0.801 32.640 31.823 0.027 0.000 1.325 30 V HN 0.051 nan 8.190 nan 0.000 0.574 31 T N 1.220 115.781 114.554 0.011 0.000 2.845 31 T HA 0.285 4.635 4.350 -0.000 0.000 0.288 31 T C 0.122 174.837 174.700 0.026 0.000 0.980 31 T CA 0.075 62.185 62.100 0.016 0.000 1.071 31 T CB 1.668 70.543 68.868 0.010 0.000 0.941 31 T HN 0.622 nan 8.240 nan 0.000 0.487 32 D N 2.566 122.989 120.400 0.038 0.000 2.896 32 D HA 0.076 4.716 4.640 -0.000 0.000 0.240 32 D C 1.072 177.412 176.300 0.067 0.000 1.193 32 D CA -0.262 53.774 54.000 0.060 0.000 0.983 32 D CB 0.177 41.019 40.800 0.070 0.000 1.074 32 D HN 0.407 nan 8.370 nan 0.000 0.496 33 K N 0.190 120.621 120.400 0.053 0.000 2.360 33 K HA -0.063 4.257 4.320 -0.000 0.000 0.201 33 K C 0.900 177.553 176.600 0.089 0.000 1.046 33 K CA 0.498 56.817 56.287 0.054 0.000 0.940 33 K CB 0.353 32.872 32.500 0.033 0.000 0.748 33 K HN 0.410 nan 8.250 nan 0.000 0.465 34 L N 1.964 123.266 121.223 0.132 0.000 2.276 34 L HA 0.159 4.499 4.340 -0.000 0.000 0.286 34 L C -0.017 177.023 176.870 0.284 0.000 1.061 34 L CA -0.187 54.793 54.840 0.233 0.000 0.807 34 L CB 1.281 43.493 42.059 0.255 0.000 1.177 34 L HN -0.102 nan 8.230 nan 0.000 0.429 35 T N 2.767 117.457 114.554 0.226 0.000 2.876 35 T HA 0.368 4.718 4.350 -0.000 0.000 0.289 35 T C -0.406 174.057 174.700 -0.395 0.000 1.014 35 T CA -0.691 61.380 62.100 -0.049 0.000 0.986 35 T CB 2.262 71.113 68.868 -0.027 0.000 1.021 35 T HN 0.457 nan 8.240 nan 0.000 0.458 36 R N 2.406 122.287 120.500 -1.031 0.000 2.265 36 R HA 0.494 4.834 4.340 -0.000 0.000 0.319 36 R C 0.634 176.580 176.300 -0.591 0.000 1.006 36 R CA -0.335 54.853 56.100 -1.520 0.000 0.880 36 R CB 0.709 29.875 30.300 -1.890 0.000 1.077 36 R HN 0.594 nan 8.270 nan 0.000 0.454 37 V N 0.714 120.426 119.914 -0.337 0.000 2.806 37 V HA 0.303 4.423 4.120 -0.000 0.000 0.239 37 V C 0.306 176.425 176.094 0.041 0.000 1.113 37 V CA 0.289 62.551 62.300 -0.064 0.000 1.137 37 V CB -0.331 31.543 31.823 0.084 0.000 0.865 37 V HN 0.725 nan 8.190 nan 0.000 0.482 38 H N -0.325 118.704 119.070 -0.067 0.000 2.907 38 H HA 0.468 5.024 4.556 -0.000 0.000 0.361 38 H C 0.504 175.891 175.328 0.098 0.000 1.194 38 H CA -0.508 55.548 56.048 0.013 0.000 1.152 38 H CB 1.848 31.635 29.762 0.043 0.000 1.867 38 H HN -0.014 nan 8.280 nan 0.000 0.561 39 D N 0.608 120.915 120.400 -0.155 0.000 2.133 39 D HA -0.131 4.509 4.640 -0.000 0.000 0.195 39 D C 0.352 176.782 176.300 0.217 0.000 0.997 39 D CA 1.256 55.263 54.000 0.012 0.000 0.840 39 D CB 0.437 41.144 40.800 -0.154 0.000 0.947 39 D HN 0.258 nan 8.370 nan 0.000 0.452 40 K N 0.125 120.629 120.400 0.173 0.000 2.514 40 K HA 0.248 4.567 4.320 -0.000 0.000 0.207 40 K C -0.046 176.745 176.600 0.319 0.000 1.035 40 K CA -0.198 56.237 56.287 0.247 0.000 1.113 40 K CB 1.636 34.250 32.500 0.191 0.000 0.846 40 K HN 0.125 nan 8.250 nan 0.000 0.491 41 I N 0.274 121.094 120.570 0.418 0.000 2.500 41 I HA 0.320 4.490 4.170 -0.000 0.000 0.286 41 I C -0.892 175.488 176.117 0.438 0.000 1.063 41 I CA -0.573 60.948 61.300 0.368 0.000 1.062 41 I CB 1.029 39.181 38.000 0.254 0.000 1.223 41 I HN -0.048 nan 8.210 nan 0.000 0.435 42 W N 5.547 126.892 121.300 0.074 0.000 3.205 42 W HA 0.736 5.396 4.660 -0.000 0.000 0.336 42 W C -0.318 176.226 176.519 0.041 0.000 1.171 42 W CA -0.389 56.996 57.345 0.067 0.000 1.035 42 W CB 1.382 30.873 29.460 0.052 0.000 1.500 42 W HN 0.708 nan 8.180 nan 0.000 0.602 43 C N -0.080 119.402 119.300 0.303 0.000 3.307 43 C HA 0.765 5.225 4.460 -0.000 0.000 0.333 43 C C -0.725 174.375 174.990 0.183 0.000 1.291 43 C CA -1.389 57.737 59.018 0.180 0.000 1.273 43 C CB 0.251 28.078 27.740 0.145 0.000 1.580 43 C HN 0.923 nan 8.230 nan 0.000 0.481 44 C N 1.861 121.238 119.300 0.128 0.000 2.298 44 C HA 0.823 5.283 4.460 -0.000 0.000 0.323 44 C C 0.147 175.193 174.990 0.094 0.000 1.284 44 C CA -0.658 58.421 59.018 0.102 0.000 1.577 44 C CB -0.224 27.552 27.740 0.059 0.000 2.249 44 C HN 1.042 nan 8.230 nan 0.000 0.497 45 R N 2.196 122.749 120.500 0.089 0.000 2.390 45 R HA 0.606 4.946 4.340 -0.000 0.000 0.291 45 R C 0.217 176.550 176.300 0.055 0.000 1.070 45 R CA 0.196 56.344 56.100 0.081 0.000 1.014 45 R CB 1.101 31.442 30.300 0.068 0.000 1.007 45 R HN 0.856 nan 8.270 nan 0.000 0.466 46 S N 1.291 117.024 115.700 0.055 0.000 2.599 46 S HA 0.739 5.209 4.470 -0.000 0.000 0.294 46 S C 0.463 175.085 174.600 0.036 0.000 1.094 46 S CA 0.316 58.539 58.200 0.039 0.000 0.931 46 S CB 1.640 64.862 63.200 0.037 0.000 1.093 46 S HN 0.923 nan 8.310 nan 0.000 0.488 47 G N 2.348 111.165 108.800 0.029 0.000 2.523 47 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.271 47 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.271 47 G C 0.357 175.269 174.900 0.021 0.000 1.146 47 G CA 0.116 45.231 45.100 0.025 0.000 0.961 47 G HN 1.787 nan 8.290 nan 0.000 0.549 48 S N 1.339 117.050 115.700 0.018 0.000 2.558 48 S HA 0.508 4.978 4.470 -0.000 0.000 0.288 48 S C 1.534 176.140 174.600 0.011 0.000 1.318 48 S CA 0.698 58.906 58.200 0.012 0.000 1.056 48 S CB 0.833 64.037 63.200 0.007 0.000 0.853 48 S HN 1.977 nan 8.310 nan 0.000 0.505 49 A N 5.805 128.631 122.820 0.009 0.000 1.833 49 A HA 0.317 4.637 4.320 -0.000 0.000 0.215 49 A C 2.428 180.011 177.584 -0.001 0.000 1.275 49 A CA 1.228 53.269 52.037 0.008 0.000 0.602 49 A CB -1.738 17.268 19.000 0.010 0.000 0.929 49 A HN 1.439 nan 8.150 nan 0.000 0.462 50 A N -0.092 122.726 122.820 -0.003 0.000 1.929 50 A HA -0.343 3.977 4.320 -0.000 0.000 0.221 50 A C 1.734 179.304 177.584 -0.022 0.000 1.211 50 A CA 2.656 54.686 52.037 -0.012 0.000 0.657 50 A CB -1.134 17.860 19.000 -0.011 0.000 0.827 50 A HN 0.580 nan 8.150 nan 0.000 0.462 51 D N -0.726 119.662 120.400 -0.020 0.000 2.081 51 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 51 D C 2.463 178.740 176.300 -0.039 0.000 0.986 51 D CA 2.711 56.693 54.000 -0.030 0.000 0.837 51 D CB -1.113 39.675 40.800 -0.020 0.000 0.985 51 D HN 0.626 nan 8.370 nan 0.000 0.448 52 T N -0.514 114.028 114.554 -0.021 0.000 2.649 52 T HA -0.292 4.058 4.350 -0.000 0.000 0.268 52 T C 1.903 176.582 174.700 -0.035 0.000 1.036 52 T CA 1.762 63.852 62.100 -0.017 0.000 1.157 52 T CB -0.618 68.260 68.868 0.017 0.000 0.861 52 T HN 0.201 nan 8.240 nan 0.000 0.445 53 Q N 1.221 121.004 119.800 -0.028 0.000 2.014 53 Q HA -0.108 4.231 4.340 -0.000 0.000 0.207 53 Q C 2.939 178.902 176.000 -0.062 0.000 0.993 53 Q CA 1.866 57.648 55.803 -0.035 0.000 0.850 53 Q CB -0.635 28.088 28.738 -0.026 0.000 0.916 53 Q HN 0.762 nan 8.270 nan 0.000 0.417 54 A N 0.848 123.627 122.820 -0.070 0.000 1.933 54 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 54 A C 2.044 179.546 177.584 -0.136 0.000 1.175 54 A CA 1.119 53.100 52.037 -0.093 0.000 0.628 54 A CB -0.727 18.222 19.000 -0.084 0.000 0.814 54 A HN 0.326 nan 8.150 nan 0.000 0.444 55 I N -0.229 120.247 120.570 -0.155 0.000 2.069 55 I HA -0.377 3.793 4.170 -0.000 0.000 0.237 55 I C 3.049 178.979 176.117 -0.310 0.000 1.053 55 I CA 1.339 62.490 61.300 -0.248 0.000 1.311 55 I CB -0.671 37.157 38.000 -0.286 0.000 1.030 55 I HN 0.398 nan 8.210 nan 0.000 0.398 56 A N 0.899 123.568 122.820 -0.252 0.000 1.870 56 A HA -0.353 3.967 4.320 -0.000 0.000 0.219 56 A C 1.931 179.432 177.584 -0.138 0.000 1.224 56 A CA 2.679 54.611 52.037 -0.176 0.000 0.650 56 A CB -1.084 17.876 19.000 -0.067 0.000 0.836 56 A HN 0.443 nan 8.150 nan 0.000 0.454 57 D N -0.135 120.195 120.400 -0.116 0.000 2.157 57 D HA -0.210 4.430 4.640 -0.000 0.000 0.191 57 D C 1.775 178.007 176.300 -0.114 0.000 1.004 57 D CA 1.749 55.692 54.000 -0.095 0.000 0.854 57 D CB -0.461 40.281 40.800 -0.096 0.000 0.936 57 D HN 0.583 nan 8.370 nan 0.000 0.446 58 I N 0.157 120.612 120.570 -0.192 0.000 2.142 58 I HA -0.235 3.935 4.170 -0.000 0.000 0.240 58 I C 2.405 178.374 176.117 -0.247 0.000 1.078 58 I CA 0.668 61.792 61.300 -0.292 0.000 1.343 58 I CB -0.332 37.471 38.000 -0.329 0.000 1.046 58 I HN -0.064 nan 8.210 nan 0.000 0.405 59 V N 0.543 120.341 119.914 -0.192 0.000 2.255 59 V HA -0.355 3.765 4.120 -0.000 0.000 0.247 59 V C 2.511 178.637 176.094 0.053 0.000 1.051 59 V CA 2.168 64.436 62.300 -0.052 0.000 1.018 59 V CB -0.918 30.848 31.823 -0.095 0.000 0.641 59 V HN 0.513 nan 8.190 nan 0.000 0.445 60 Q N -0.900 118.914 119.800 0.023 0.000 2.133 60 Q HA -0.312 4.028 4.340 -0.000 0.000 0.208 60 Q C 2.227 178.265 176.000 0.063 0.000 0.991 60 Q CA 2.676 58.500 55.803 0.035 0.000 0.867 60 Q CB -0.358 28.380 28.738 0.001 0.000 0.911 60 Q HN 0.799 nan 8.270 nan 0.000 0.417 61 Y N 0.220 120.467 120.300 -0.088 0.000 2.089 61 Y HA -0.292 4.258 4.550 -0.000 0.000 0.282 61 Y C 2.169 178.065 175.900 -0.007 0.000 1.139 61 Y CA 2.239 60.290 58.100 -0.082 0.000 1.123 61 Y CB -0.664 37.701 38.460 -0.159 0.000 0.980 61 Y HN 0.275 nan 8.280 nan 0.000 0.493 62 H N 0.459 119.699 119.070 0.284 0.000 2.321 62 H HA -0.206 4.350 4.556 -0.000 0.000 0.295 62 H C 2.338 177.651 175.328 -0.025 0.000 1.102 62 H CA 2.209 58.332 56.048 0.125 0.000 1.266 62 H CB -0.758 29.102 29.762 0.162 0.000 1.363 62 H HN 0.414 nan 8.280 nan 0.000 0.492 63 L N 0.295 121.573 121.223 0.093 0.000 1.988 63 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 63 L C 2.502 179.291 176.870 -0.135 0.000 1.071 63 L CA 1.654 56.441 54.840 -0.089 0.000 0.744 63 L CB -0.665 41.282 42.059 -0.185 0.000 0.893 63 L HN 0.292 nan 8.230 nan 0.000 0.433 64 E N 0.809 120.950 120.200 -0.099 0.000 2.333 64 E HA -0.264 4.086 4.350 -0.000 0.000 0.200 64 E C 2.025 178.565 176.600 -0.099 0.000 1.010 64 E CA 1.257 57.625 56.400 -0.053 0.000 0.841 64 E CB 0.032 29.721 29.700 -0.018 0.000 0.757 64 E HN 0.418 nan 8.360 nan 0.000 0.508 65 L N -0.327 120.802 121.223 -0.158 0.000 2.357 65 L HA 0.043 4.383 4.340 -0.000 0.000 0.211 65 L C 2.090 178.848 176.870 -0.187 0.000 1.075 65 L CA 0.798 55.508 54.840 -0.216 0.000 0.830 65 L CB -0.599 41.249 42.059 -0.352 0.000 0.996 65 L HN 0.110 nan 8.230 nan 0.000 0.467 66 Y N 0.965 121.095 120.300 -0.283 0.000 2.070 66 Y HA -0.307 4.243 4.550 -0.000 0.000 0.280 66 Y C 2.717 178.422 175.900 -0.324 0.000 1.148 66 Y CA 2.917 60.795 58.100 -0.370 0.000 1.125 66 Y CB -0.981 37.360 38.460 -0.199 0.000 0.975 66 Y HN 0.434 nan 8.280 nan 0.000 0.492 67 T N -1.386 113.298 114.554 0.217 0.000 2.624 67 T HA -0.311 4.039 4.350 -0.000 0.000 0.268 67 T C 2.030 176.750 174.700 0.033 0.000 1.041 67 T CA 2.409 64.618 62.100 0.182 0.000 1.159 67 T CB -1.555 67.410 68.868 0.163 0.000 0.863 67 T HN 0.533 nan 8.240 nan 0.000 0.434 68 S N 1.860 117.537 115.700 -0.038 0.000 2.559 68 S HA -0.193 4.277 4.470 -0.000 0.000 0.250 68 S C 1.772 176.320 174.600 -0.087 0.000 0.977 68 S CA 1.291 59.457 58.200 -0.057 0.000 0.958 68 S CB -0.703 62.451 63.200 -0.077 0.000 0.751 68 S HN 0.978 nan 8.310 nan 0.000 0.534 69 Q N -1.854 117.853 119.800 -0.154 0.000 2.353 69 Q HA 0.190 4.530 4.340 -0.000 0.000 0.226 69 Q C 0.211 176.278 176.000 0.112 0.000 0.741 69 Q CA -0.277 55.469 55.803 -0.095 0.000 0.934 69 Q CB 0.032 28.632 28.738 -0.229 0.000 1.292 69 Q HN 0.545 nan 8.270 nan 0.000 0.481 70 Y N 1.942 122.090 120.300 -0.253 0.000 2.658 70 Y HA 0.579 5.129 4.550 -0.000 0.000 0.276 70 Y C 1.160 177.036 175.900 -0.038 0.000 1.167 70 Y CA -0.234 57.672 58.100 -0.324 0.000 1.230 70 Y CB 0.310 38.204 38.460 -0.943 0.000 1.144 70 Y HN 0.381 nan 8.280 nan 0.000 0.529 71 G N 0.746 109.651 108.800 0.177 0.000 2.698 71 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.233 71 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.233 71 G C 0.080 175.162 174.900 0.304 0.000 1.352 71 G CA -0.325 44.897 45.100 0.204 0.000 0.879 71 G HN 0.555 nan 8.290 nan 0.000 0.567 72 T N 0.672 115.368 114.554 0.236 0.000 2.832 72 T HA 0.628 4.978 4.350 -0.000 0.000 0.296 72 T C -1.493 173.305 174.700 0.163 0.000 0.968 72 T CA -0.194 62.041 62.100 0.224 0.000 1.107 72 T CB 1.714 70.695 68.868 0.188 0.000 0.916 72 T HN 0.758 nan 8.240 nan 0.000 0.517 73 P HA 0.312 nan 4.420 nan 0.000 0.284 73 P C 0.136 177.368 177.300 -0.113 0.000 1.258 73 P CA -0.578 62.352 63.100 -0.284 0.000 0.824 73 P CB 1.566 32.755 31.700 -0.852 0.000 1.038 74 S N 0.501 116.148 115.700 -0.088 0.000 2.632 74 S HA 0.091 4.561 4.470 -0.000 0.000 0.254 74 S C 1.279 175.881 174.600 0.002 0.000 1.291 74 S CA 0.481 58.671 58.200 -0.016 0.000 0.974 74 S CB -0.406 62.799 63.200 0.008 0.000 1.016 74 S HN 0.527 nan 8.310 nan 0.000 0.579 75 T N 0.734 115.337 114.554 0.081 0.000 3.031 75 T HA 0.111 4.461 4.350 -0.000 0.000 0.254 75 T C 1.706 176.491 174.700 0.143 0.000 1.060 75 T CA 0.784 62.986 62.100 0.171 0.000 1.135 75 T CB -0.247 68.784 68.868 0.272 0.000 0.896 75 T HN 0.719 nan 8.240 nan 0.000 0.472 76 E N 1.007 121.257 120.200 0.084 0.000 2.107 76 E HA -0.105 4.245 4.350 -0.000 0.000 0.191 76 E C 1.822 178.297 176.600 -0.208 0.000 0.982 76 E CA 1.017 57.295 56.400 -0.205 0.000 0.809 76 E CB 0.023 29.712 29.700 -0.018 0.000 0.756 76 E HN 0.301 nan 8.360 nan 0.000 0.459 77 T N 0.472 114.962 114.554 -0.108 0.000 2.849 77 T HA -0.123 4.227 4.350 -0.000 0.000 0.270 77 T C 1.660 176.281 174.700 -0.131 0.000 1.066 77 T CA 1.093 63.125 62.100 -0.113 0.000 1.130 77 T CB -0.095 68.681 68.868 -0.153 0.000 0.864 77 T HN 0.288 nan 8.240 nan 0.000 0.481 78 A N 1.083 123.821 122.820 -0.137 0.000 1.903 78 A HA 0.475 4.795 4.320 -0.000 0.000 0.213 78 A C 2.631 180.140 177.584 -0.126 0.000 1.185 78 A CA 1.193 53.172 52.037 -0.097 0.000 0.628 78 A CB -1.011 17.940 19.000 -0.081 0.000 0.830 78 A HN 0.453 nan 8.150 nan 0.000 0.446 79 A N -0.527 122.120 122.820 -0.288 0.000 1.865 79 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 79 A C 2.438 179.930 177.584 -0.154 0.000 1.191 79 A CA 2.245 54.064 52.037 -0.363 0.000 0.623 79 A CB -1.233 17.340 19.000 -0.711 0.000 0.826 79 A HN 0.452 nan 8.150 nan 0.000 0.444 80 S N -0.810 114.791 115.700 -0.164 0.000 2.392 80 S HA -0.174 4.296 4.470 -0.000 0.000 0.232 80 S C 1.847 176.468 174.600 0.035 0.000 1.041 80 S CA 1.600 59.756 58.200 -0.073 0.000 1.026 80 S CB -0.550 62.603 63.200 -0.078 0.000 0.845 80 S HN 0.355 nan 8.310 nan 0.000 0.465 81 V N 0.394 120.366 119.914 0.096 0.000 2.490 81 V HA -0.144 3.976 4.120 -0.000 0.000 0.250 81 V C 1.799 178.054 176.094 0.269 0.000 1.061 81 V CA 1.716 64.129 62.300 0.188 0.000 1.064 81 V CB -0.791 31.172 31.823 0.235 0.000 0.670 81 V HN 0.543 nan 8.190 nan 0.000 0.461 82 F N 0.292 120.246 119.950 0.005 0.000 2.234 82 F HA -0.078 4.449 4.527 -0.000 0.000 0.296 82 F C 2.492 178.303 175.800 0.019 0.000 1.089 82 F CA 1.463 59.473 58.000 0.017 0.000 1.343 82 F CB -0.162 38.844 39.000 0.009 0.000 1.040 82 F HN 0.026 nan 8.300 nan 0.000 0.498 83 K N 0.875 121.385 120.400 0.184 0.000 2.015 83 K HA -0.295 4.025 4.320 -0.000 0.000 0.216 83 K C 1.881 178.543 176.600 0.103 0.000 1.052 83 K CA 2.167 58.503 56.287 0.081 0.000 0.937 83 K CB -0.200 32.287 32.500 -0.021 0.000 0.719 83 K HN 0.042 nan 8.250 nan 0.000 0.446 84 E N 0.929 121.185 120.200 0.093 0.000 2.013 84 E HA -0.180 4.170 4.350 -0.000 0.000 0.202 84 E C 2.029 178.701 176.600 0.120 0.000 1.018 84 E CA 1.823 58.287 56.400 0.107 0.000 0.834 84 E CB -0.455 29.295 29.700 0.083 0.000 0.770 84 E HN 0.345 nan 8.360 nan 0.000 0.459 85 L N -0.273 120.997 121.223 0.079 0.000 1.997 85 L HA -0.327 4.013 4.340 -0.000 0.000 0.216 85 L C 2.717 179.612 176.870 0.042 0.000 1.074 85 L CA 1.560 56.416 54.840 0.027 0.000 0.763 85 L CB -0.921 41.101 42.059 -0.062 0.000 0.890 85 L HN 0.311 nan 8.230 nan 0.000 0.434 86 C N -1.318 118.027 119.300 0.076 0.000 2.413 86 C HA -0.241 4.219 4.460 -0.000 0.000 0.277 86 C C 2.760 177.829 174.990 0.132 0.000 1.228 86 C CA 0.680 59.756 59.018 0.097 0.000 1.731 86 C CB -0.700 27.123 27.740 0.139 0.000 2.042 86 C HN 0.479 nan 8.230 nan 0.000 0.468 87 Y N 1.612 121.924 120.300 0.020 0.000 2.044 87 Y HA -0.207 4.343 4.550 -0.000 0.000 0.264 87 Y C 2.363 178.266 175.900 0.006 0.000 1.111 87 Y CA 2.346 60.454 58.100 0.014 0.000 1.088 87 Y CB -1.013 37.455 38.460 0.013 0.000 0.981 87 Y HN 0.263 nan 8.280 nan 0.000 0.478 88 E N 0.283 120.519 120.200 0.060 0.000 2.200 88 E HA -0.277 4.073 4.350 -0.000 0.000 0.211 88 E C 1.129 177.671 176.600 -0.096 0.000 1.048 88 E CA 2.149 58.523 56.400 -0.044 0.000 0.851 88 E CB -0.396 29.323 29.700 0.032 0.000 0.747 88 E HN 0.578 nan 8.360 nan 0.000 0.462 89 N N -0.118 118.546 118.700 -0.059 0.000 2.238 89 N HA 0.016 4.756 4.740 -0.000 0.000 0.222 89 N C 0.629 176.102 175.510 -0.062 0.000 1.133 89 N CA 0.234 53.249 53.050 -0.059 0.000 0.854 89 N CB 0.459 38.924 38.487 -0.038 0.000 1.041 89 N HN 0.254 nan 8.380 nan 0.000 0.510 90 K N 0.918 121.265 120.400 -0.088 0.000 2.318 90 K HA -0.218 4.102 4.320 -0.000 0.000 0.204 90 K C 0.279 176.849 176.600 -0.050 0.000 1.044 90 K CA 1.987 58.236 56.287 -0.064 0.000 0.932 90 K CB -0.240 32.202 32.500 -0.097 0.000 0.734 90 K HN 0.089 nan 8.250 nan 0.000 0.473 91 D N 0.468 120.832 120.400 -0.060 0.000 2.289 91 D HA -0.051 4.589 4.640 -0.000 0.000 0.207 91 D C 0.616 176.896 176.300 -0.032 0.000 0.966 91 D CA 0.763 54.736 54.000 -0.045 0.000 0.868 91 D CB 0.043 40.813 40.800 -0.051 0.000 0.943 91 D HN 0.396 nan 8.370 nan 0.000 0.514 92 N N 0.188 118.869 118.700 -0.032 0.000 2.299 92 N HA 0.183 4.923 4.740 -0.000 0.000 0.246 92 N C -0.607 174.890 175.510 -0.022 0.000 1.254 92 N CA 0.004 53.038 53.050 -0.026 0.000 0.879 92 N CB 1.681 40.151 38.487 -0.029 0.000 1.214 92 N HN 0.117 nan 8.380 nan 0.000 0.510 93 L N 0.642 121.854 121.223 -0.018 0.000 2.401 93 L HA 0.470 4.810 4.340 -0.000 0.000 0.266 93 L C -0.685 176.185 176.870 -0.001 0.000 0.991 93 L CA -0.489 54.344 54.840 -0.011 0.000 0.818 93 L CB 2.440 44.493 42.059 -0.011 0.000 1.321 93 L HN -0.139 nan 8.230 nan 0.000 0.413 94 T N 1.784 116.341 114.554 0.004 0.000 2.934 94 T HA 0.727 5.076 4.350 -0.000 0.000 0.328 94 T C -0.553 174.159 174.700 0.020 0.000 1.068 94 T CA -0.554 61.553 62.100 0.012 0.000 1.018 94 T CB 1.474 70.347 68.868 0.009 0.000 1.009 94 T HN 0.665 nan 8.240 nan 0.000 0.471 95 A N 1.455 124.294 122.820 0.032 0.000 2.465 95 A HA 0.766 5.086 4.320 -0.000 0.000 0.292 95 A C 0.824 178.445 177.584 0.062 0.000 1.041 95 A CA -0.626 51.439 52.037 0.047 0.000 0.718 95 A CB 1.207 20.238 19.000 0.051 0.000 1.266 95 A HN 0.775 nan 8.150 nan 0.000 0.403 96 G N 1.388 110.224 108.800 0.061 0.000 2.656 96 G HA2 0.385 4.344 3.960 -0.000 0.000 0.211 96 G HA3 0.385 4.344 3.960 -0.000 0.000 0.211 96 G C 0.783 175.730 174.900 0.079 0.000 1.137 96 G CA 0.547 45.683 45.100 0.060 0.000 0.802 96 G HN 1.670 nan 8.290 nan 0.000 0.527 97 I N 0.953 121.582 120.570 0.099 0.000 2.760 97 I HA -0.252 3.918 4.170 -0.000 0.000 0.143 97 I C -0.479 175.699 176.117 0.103 0.000 0.888 97 I CA -0.183 61.197 61.300 0.134 0.000 2.757 97 I CB 0.003 38.145 38.000 0.237 0.000 0.578 97 I HN 0.109 nan 8.210 nan 0.000 0.352 98 I N 7.478 128.091 120.570 0.071 0.000 2.404 98 I HA 0.464 4.634 4.170 -0.000 0.000 0.293 98 I C -0.352 175.769 176.117 0.007 0.000 0.992 98 I CA -0.946 60.374 61.300 0.034 0.000 1.149 98 I CB 1.585 39.594 38.000 0.014 0.000 1.315 98 I HN 0.332 nan 8.210 nan 0.000 0.446 99 V N 5.012 124.912 119.914 -0.023 0.000 2.715 99 V HA 0.884 5.004 4.120 -0.000 0.000 0.310 99 V C -0.155 175.966 176.094 0.046 0.000 1.054 99 V CA -0.485 61.776 62.300 -0.065 0.000 0.928 99 V CB 1.786 33.444 31.823 -0.275 0.000 1.007 99 V HN 0.856 nan 8.190 nan 0.000 0.437 100 A N 2.286 125.147 122.820 0.068 0.000 2.547 100 A HA 0.977 5.297 4.320 -0.000 0.000 0.297 100 A C -0.397 177.271 177.584 0.141 0.000 1.056 100 A CA 0.036 52.126 52.037 0.088 0.000 0.688 100 A CB 2.050 21.081 19.000 0.052 0.000 1.282 100 A HN 1.493 nan 8.150 nan 0.000 0.400 101 G N -0.490 108.399 108.800 0.147 0.000 2.673 101 G HA2 0.610 4.570 3.960 -0.000 0.000 0.292 101 G HA3 0.610 4.570 3.960 -0.000 0.000 0.292 101 G C -1.957 173.077 174.900 0.223 0.000 1.450 101 G CA -0.400 44.816 45.100 0.195 0.000 0.837 101 G HN 1.680 nan 8.290 nan 0.000 0.505 102 Y N 0.745 121.097 120.300 0.086 0.000 2.499 102 Y HA 0.717 5.267 4.550 -0.000 0.000 0.347 102 Y C -1.553 174.390 175.900 0.071 0.000 0.987 102 Y CA -1.081 57.060 58.100 0.069 0.000 1.044 102 Y CB 2.836 41.334 38.460 0.062 0.000 1.245 102 Y HN 0.665 nan 8.280 nan 0.000 0.461 103 D N 3.247 123.229 120.400 -0.698 0.000 2.964 103 D HA 0.200 4.840 4.640 -0.000 0.000 0.234 103 D C 0.016 175.749 176.300 -0.944 0.000 1.223 103 D CA -0.514 53.089 54.000 -0.661 0.000 0.889 103 D CB 1.447 42.106 40.800 -0.236 0.000 1.609 103 D HN 0.648 nan 8.370 nan 0.000 0.523 104 D N 3.715 123.645 120.400 -0.783 0.000 2.154 104 D HA -0.307 4.333 4.640 -0.000 0.000 0.190 104 D C 1.514 177.714 176.300 -0.167 0.000 1.003 104 D CA 1.322 55.100 54.000 -0.370 0.000 0.849 104 D CB -0.127 40.602 40.800 -0.119 0.000 0.942 104 D HN 0.588 nan 8.370 nan 0.000 0.446 105 K N 1.536 121.853 120.400 -0.138 0.000 1.970 105 K HA -0.167 4.153 4.320 -0.000 0.000 0.225 105 K C 1.503 178.079 176.600 -0.041 0.000 1.045 105 K CA 1.790 58.040 56.287 -0.062 0.000 1.002 105 K CB -0.289 32.182 32.500 -0.047 0.000 0.743 105 K HN 0.211 nan 8.250 nan 0.000 0.445 106 N N 1.581 120.255 118.700 -0.044 0.000 2.551 106 N HA -0.092 4.648 4.740 -0.000 0.000 0.199 106 N C 0.222 175.749 175.510 0.028 0.000 1.277 106 N CA 0.352 53.401 53.050 -0.003 0.000 0.870 106 N CB 0.150 38.644 38.487 0.011 0.000 1.028 106 N HN 0.284 nan 8.380 nan 0.000 0.452 107 K N 0.124 120.550 120.400 0.043 0.000 1.705 107 K HA -0.188 4.132 4.320 -0.000 0.000 0.508 107 K C -0.264 176.532 176.600 0.326 0.000 1.840 107 K CA 1.418 57.848 56.287 0.238 0.000 0.816 107 K CB -1.408 31.197 32.500 0.175 0.000 1.348 107 K HN 0.349 nan 8.250 nan 0.000 0.681 108 G N 1.262 110.299 108.800 0.395 0.000 2.356 108 G HA2 0.546 4.506 3.960 -0.000 0.000 0.322 108 G HA3 0.546 4.506 3.960 -0.000 0.000 0.322 108 G C -0.862 174.104 174.900 0.110 0.000 1.125 108 G CA -0.343 44.941 45.100 0.308 0.000 0.885 108 G HN 0.418 nan 8.290 nan 0.000 0.467 109 E N 0.187 120.397 120.200 0.017 0.000 2.221 109 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 109 E C -1.140 175.287 176.600 -0.289 0.000 0.933 109 E CA -0.797 55.479 56.400 -0.206 0.000 0.809 109 E CB 3.078 32.560 29.700 -0.363 0.000 1.190 109 E HN 0.214 nan 8.360 nan 0.000 0.406 110 V N 3.320 122.986 119.914 -0.414 0.000 2.531 110 V HA 0.390 4.510 4.120 -0.000 0.000 0.301 110 V C -1.718 174.164 176.094 -0.354 0.000 1.034 110 V CA -0.475 61.665 62.300 -0.267 0.000 0.865 110 V CB 0.747 32.516 31.823 -0.090 0.000 0.995 110 V HN 0.563 nan 8.190 nan 0.000 0.424 111 Y N 2.581 122.875 120.300 -0.009 0.000 2.442 111 Y HA 0.585 5.134 4.550 -0.000 0.000 0.344 111 Y C 0.266 176.156 175.900 -0.018 0.000 0.976 111 Y CA -0.744 57.348 58.100 -0.013 0.000 1.040 111 Y CB 2.443 40.874 38.460 -0.049 0.000 1.228 111 Y HN 0.455 nan 8.280 nan 0.000 0.451 112 T N 4.676 119.343 114.554 0.188 0.000 2.792 112 T HA 0.561 4.911 4.350 -0.000 0.000 0.280 112 T C -0.625 174.172 174.700 0.161 0.000 0.990 112 T CA -0.515 61.662 62.100 0.128 0.000 0.960 112 T CB 0.176 69.087 68.868 0.071 0.000 0.939 112 T HN 0.577 nan 8.240 nan 0.000 0.439 113 I N 8.512 129.152 120.570 0.118 0.000 2.448 113 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 113 I C -1.911 174.285 176.117 0.133 0.000 1.135 113 I CA -2.127 59.249 61.300 0.127 0.000 1.207 113 I CB 0.596 38.676 38.000 0.134 0.000 1.548 113 I HN 0.398 nan 8.210 nan 0.000 0.543 114 P HA -0.037 nan 4.420 nan 0.000 0.280 114 P C -0.045 177.313 177.300 0.098 0.000 1.278 114 P CA -0.515 62.644 63.100 0.099 0.000 0.787 114 P CB 1.029 32.778 31.700 0.082 0.000 1.163 115 L N -0.117 121.149 121.223 0.073 0.000 2.514 115 L HA 0.199 4.539 4.340 -0.000 0.000 0.280 115 L C 1.719 178.637 176.870 0.080 0.000 1.223 115 L CA 2.268 57.147 54.840 0.066 0.000 0.864 115 L CB -0.961 41.123 42.059 0.042 0.000 1.118 115 L HN 0.924 nan 8.230 nan 0.000 0.494 116 G N 2.283 111.135 108.800 0.086 0.000 2.397 116 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.211 116 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.211 116 G C 0.901 175.916 174.900 0.191 0.000 1.077 116 G CA 0.330 45.497 45.100 0.112 0.000 0.649 116 G HN 1.882 nan 8.290 nan 0.000 0.511 117 G N -1.137 107.768 108.800 0.174 0.000 2.229 117 G HA2 0.188 4.148 3.960 -0.000 0.000 0.189 117 G HA3 0.188 4.148 3.960 -0.000 0.000 0.189 117 G C 0.530 175.490 174.900 0.099 0.000 1.000 117 G CA 1.024 46.240 45.100 0.193 0.000 0.663 117 G HN 2.256 nan 8.290 nan 0.000 0.493 118 S N 0.623 116.385 115.700 0.104 0.000 2.525 118 S HA 0.519 4.989 4.470 -0.000 0.000 0.285 118 S C 0.450 175.043 174.600 -0.011 0.000 1.283 118 S CA 0.112 58.340 58.200 0.045 0.000 1.072 118 S CB 1.935 65.247 63.200 0.187 0.000 0.867 118 S HN 1.245 nan 8.310 nan 0.000 0.492 119 V N 3.505 123.263 119.914 -0.260 0.000 2.617 119 V HA 0.541 4.661 4.120 -0.000 0.000 0.298 119 V C 0.053 175.736 176.094 -0.685 0.000 1.048 119 V CA -0.667 61.470 62.300 -0.272 0.000 0.964 119 V CB 0.657 32.361 31.823 -0.198 0.000 1.004 119 V HN 0.943 nan 8.190 nan 0.000 0.466 120 H N 2.353 121.471 119.070 0.079 0.000 2.947 120 H HA 0.381 4.937 4.556 -0.000 0.000 0.354 120 H C -1.018 174.408 175.328 0.164 0.000 1.085 120 H CA -0.758 55.348 56.048 0.097 0.000 1.253 120 H CB 2.447 32.234 29.762 0.041 0.000 1.757 120 H HN 0.643 nan 8.280 nan 0.000 0.523 121 K N 3.934 124.487 120.400 0.255 0.000 2.268 121 K HA 0.385 4.705 4.320 -0.000 0.000 0.276 121 K C -1.064 175.570 176.600 0.056 0.000 1.080 121 K CA -0.453 55.901 56.287 0.112 0.000 0.910 121 K CB 0.388 32.943 32.500 0.091 0.000 1.163 121 K HN 0.312 nan 8.250 nan 0.000 0.465 122 L N 5.196 126.422 121.223 0.004 0.000 2.260 122 L HA 0.493 4.833 4.340 -0.000 0.000 0.265 122 L C -1.777 175.108 176.870 0.025 0.000 1.015 122 L CA -2.078 52.764 54.840 0.003 0.000 0.826 122 L CB 1.531 43.545 42.059 -0.076 0.000 1.373 122 L HN 0.472 nan 8.230 nan 0.000 0.450 123 P HA -0.048 nan 4.420 nan 0.000 0.216 123 P C -1.553 175.897 177.300 0.251 0.000 1.153 123 P CA 1.238 64.484 63.100 0.242 0.000 0.844 123 P CB 0.176 32.136 31.700 0.433 0.000 0.787 124 Y N -3.480 116.729 120.300 -0.152 0.000 2.558 124 Y HA 0.775 5.325 4.550 -0.000 0.000 0.333 124 Y C -1.572 174.214 175.900 -0.191 0.000 1.125 124 Y CA -2.796 55.188 58.100 -0.194 0.000 1.039 124 Y CB 0.248 38.522 38.460 -0.310 0.000 1.331 124 Y HN -0.076 nan 8.280 nan 0.000 0.456 125 A N 3.263 125.910 122.820 -0.289 0.000 2.430 125 A HA 0.947 5.266 4.320 -0.000 0.000 0.300 125 A C -1.225 176.200 177.584 -0.265 0.000 1.124 125 A CA -0.682 51.150 52.037 -0.342 0.000 0.766 125 A CB 1.538 20.432 19.000 -0.177 0.000 1.328 125 A HN 1.386 nan 8.150 nan 0.000 0.424 126 I N -2.354 118.055 120.570 -0.269 0.000 2.586 126 I HA 0.815 4.985 4.170 -0.000 0.000 0.288 126 I C -0.545 175.488 176.117 -0.141 0.000 1.147 126 I CA -0.636 60.532 61.300 -0.221 0.000 1.047 126 I CB 1.564 39.368 38.000 -0.327 0.000 1.244 126 I HN 0.912 nan 8.210 nan 0.000 0.429 127 A N 4.123 126.896 122.820 -0.078 0.000 2.530 127 A HA 1.081 5.401 4.320 -0.000 0.000 0.288 127 A C -0.054 177.523 177.584 -0.012 0.000 1.172 127 A CA -0.557 51.466 52.037 -0.023 0.000 0.733 127 A CB 1.472 20.471 19.000 -0.002 0.000 1.320 127 A HN 2.211 nan 8.150 nan 0.000 0.419 128 G N -0.973 107.833 108.800 0.010 0.000 2.592 128 G HA2 0.372 4.332 3.960 -0.000 0.000 0.685 128 G HA3 0.372 4.332 3.960 -0.000 0.000 0.685 128 G C 0.653 175.572 174.900 0.032 0.000 1.278 128 G CA 0.482 45.592 45.100 0.017 0.000 0.822 128 G HN 2.108 nan 8.290 nan 0.000 0.652 129 S N -0.123 115.601 115.700 0.039 0.000 2.461 129 S HA -0.205 4.265 4.470 -0.000 0.000 0.266 129 S C 2.217 176.872 174.600 0.092 0.000 1.138 129 S CA 3.101 61.335 58.200 0.056 0.000 1.146 129 S CB -0.526 62.711 63.200 0.062 0.000 1.042 129 S HN 2.312 nan 8.310 nan 0.000 0.448 130 G N -0.737 108.146 108.800 0.139 0.000 3.609 130 G HA2 0.397 4.357 3.960 -0.000 0.000 0.280 130 G HA3 0.397 4.357 3.960 -0.000 0.000 0.280 130 G C 0.952 175.984 174.900 0.220 0.000 1.155 130 G CA 0.380 45.658 45.100 0.296 0.000 0.876 130 G HN 0.503 nan 8.290 nan 0.000 0.535 131 S N 0.478 116.219 115.700 0.069 0.000 2.428 131 S HA -0.119 4.351 4.470 -0.000 0.000 0.230 131 S C 2.577 177.227 174.600 0.084 0.000 1.014 131 S CA 1.390 59.607 58.200 0.028 0.000 0.957 131 S CB -0.184 63.031 63.200 0.026 0.000 0.784 131 S HN 0.517 nan 8.310 nan 0.000 0.499 132 T N 1.399 115.910 114.554 -0.072 0.000 2.896 132 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 132 T C 0.949 175.416 174.700 -0.389 0.000 1.104 132 T CA 1.266 63.176 62.100 -0.318 0.000 1.115 132 T CB -0.606 67.797 68.868 -0.774 0.000 0.843 132 T HN 0.599 nan 8.240 nan 0.000 0.523 133 F N 0.373 120.420 119.950 0.162 0.000 2.706 133 F HA 0.417 4.944 4.527 -0.000 0.000 0.308 133 F C 1.545 177.397 175.800 0.087 0.000 1.095 133 F CA -0.808 57.243 58.000 0.085 0.000 1.244 133 F CB -0.157 38.853 39.000 0.018 0.000 1.063 133 F HN 0.149 nan 8.300 nan 0.000 0.582 134 I N -3.143 117.542 120.570 0.192 0.000 3.874 134 I HA 0.192 4.362 4.170 -0.000 0.000 0.331 134 I C 0.461 176.534 176.117 -0.073 0.000 1.489 134 I CA 0.051 61.392 61.300 0.067 0.000 1.187 134 I CB -0.660 37.320 38.000 -0.034 0.000 1.150 134 I HN 0.013 nan 8.210 nan 0.000 0.412 135 Y N 1.692 122.028 120.300 0.060 0.000 2.490 135 Y HA 0.277 4.827 4.550 -0.000 0.000 0.285 135 Y C 2.477 178.431 175.900 0.089 0.000 1.117 135 Y CA 1.113 59.234 58.100 0.035 0.000 1.262 135 Y CB 0.197 38.642 38.460 -0.025 0.000 1.043 135 Y HN 0.318 nan 8.280 nan 0.000 0.553 136 G N -0.973 107.972 108.800 0.243 0.000 2.425 136 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.213 136 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.213 136 G C 1.292 176.347 174.900 0.258 0.000 1.201 136 G CA 0.512 45.742 45.100 0.217 0.000 0.799 136 G HN 0.259 nan 8.290 nan 0.000 0.534 137 Y N 1.017 121.397 120.300 0.134 0.000 2.122 137 Y HA -0.207 4.343 4.550 -0.000 0.000 0.249 137 Y C 3.117 179.162 175.900 0.242 0.000 1.070 137 Y CA 1.205 59.408 58.100 0.172 0.000 1.059 137 Y CB -0.977 37.580 38.460 0.162 0.000 0.988 137 Y HN 0.303 nan 8.280 nan 0.000 0.480 138 C N 0.332 119.862 119.300 0.384 0.000 2.253 138 C HA -0.399 4.061 4.460 -0.000 0.000 0.252 138 C C 2.621 177.889 174.990 0.463 0.000 1.070 138 C CA 1.947 61.152 59.018 0.311 0.000 1.829 138 C CB -1.678 26.068 27.740 0.010 0.000 1.923 138 C HN 0.867 nan 8.230 nan 0.000 0.405 139 D N 0.022 120.612 120.400 0.317 0.000 2.106 139 D HA -0.198 4.442 4.640 -0.000 0.000 0.191 139 D C 2.040 178.499 176.300 0.265 0.000 0.997 139 D CA 2.159 56.349 54.000 0.316 0.000 0.834 139 D CB -0.193 40.740 40.800 0.221 0.000 0.956 139 D HN 0.405 nan 8.370 nan 0.000 0.448 140 K N 0.203 120.709 120.400 0.178 0.000 2.026 140 K HA -0.036 4.284 4.320 -0.000 0.000 0.208 140 K C 0.505 177.118 176.600 0.022 0.000 1.048 140 K CA 1.180 57.522 56.287 0.091 0.000 0.929 140 K CB -0.186 32.354 32.500 0.067 0.000 0.713 140 K HN 0.108 nan 8.250 nan 0.000 0.439 141 N N 0.173 118.851 118.700 -0.036 0.000 2.802 141 N HA 0.072 4.812 4.740 -0.000 0.000 0.288 141 N C -1.323 174.032 175.510 -0.258 0.000 1.268 141 N CA -0.003 52.924 53.050 -0.206 0.000 1.035 141 N CB -0.145 38.054 38.487 -0.480 0.000 1.353 141 N HN 0.047 nan 8.380 nan 0.000 0.522 142 F N 1.265 121.047 119.950 -0.280 0.000 2.434 142 F HA 0.369 4.896 4.527 -0.000 0.000 0.355 142 F C 0.125 175.764 175.800 -0.268 0.000 1.115 142 F CA -1.403 56.364 58.000 -0.388 0.000 1.010 142 F CB 0.692 39.593 39.000 -0.165 0.000 1.234 142 F HN -0.071 nan 8.300 nan 0.000 0.439 143 R N 3.995 123.956 120.500 -0.898 0.000 2.404 143 R HA 0.269 4.609 4.340 -0.000 0.000 0.291 143 R C -0.509 175.123 176.300 -1.114 0.000 1.025 143 R CA -0.546 55.099 56.100 -0.759 0.000 0.991 143 R CB 1.077 31.109 30.300 -0.447 0.000 1.053 143 R HN 0.576 nan 8.270 nan 0.000 0.479 144 E N 3.950 123.715 120.200 -0.726 0.000 2.271 144 E HA -0.059 4.291 4.350 -0.000 0.000 0.255 144 E C -0.903 175.517 176.600 -0.301 0.000 1.177 144 E CA 0.689 56.773 56.400 -0.526 0.000 0.946 144 E CB -0.441 29.114 29.700 -0.241 0.000 1.009 144 E HN 0.724 nan 8.360 nan 0.000 0.451 145 N N 2.965 121.541 118.700 -0.206 0.000 4.188 145 N HA -0.260 4.480 4.740 -0.000 0.000 0.325 145 N C -0.991 174.497 175.510 -0.035 0.000 2.031 145 N CA 1.747 54.800 53.050 0.005 0.000 3.095 145 N CB -0.568 37.940 38.487 0.036 0.000 0.283 145 N HN 0.424 nan 8.380 nan 0.000 0.862 146 M N -0.643 119.020 119.600 0.104 0.000 2.891 146 M HA 0.595 5.075 4.480 -0.000 0.000 0.319 146 M C 0.073 176.453 176.300 0.133 0.000 1.395 146 M CA -0.538 54.804 55.300 0.071 0.000 1.037 146 M CB 0.624 33.257 32.600 0.056 0.000 2.073 146 M HN 0.819 nan 8.290 nan 0.000 0.596 147 S N -0.473 115.325 115.700 0.164 0.000 2.704 147 S HA 0.439 4.909 4.470 -0.000 0.000 0.305 147 S C 0.472 175.309 174.600 0.395 0.000 1.107 147 S CA -0.742 57.538 58.200 0.134 0.000 0.993 147 S CB 2.395 65.623 63.200 0.046 0.000 1.110 147 S HN 0.708 nan 8.310 nan 0.000 0.534 148 K N 0.825 121.439 120.400 0.357 0.000 1.988 148 K HA -0.248 4.072 4.320 -0.000 0.000 0.221 148 K C 2.061 178.793 176.600 0.220 0.000 1.053 148 K CA 2.534 59.107 56.287 0.476 0.000 0.959 148 K CB -0.607 32.026 32.500 0.222 0.000 0.728 148 K HN 0.883 nan 8.250 nan 0.000 0.447 149 E N 0.344 120.624 120.200 0.134 0.000 2.150 149 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 149 E C 1.904 178.548 176.600 0.074 0.000 0.985 149 E CA 1.452 57.906 56.400 0.089 0.000 0.814 149 E CB -0.260 29.484 29.700 0.074 0.000 0.752 149 E HN 0.430 nan 8.360 nan 0.000 0.466 150 E N 0.178 120.427 120.200 0.082 0.000 2.085 150 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 150 E C 1.646 178.269 176.600 0.039 0.000 0.994 150 E CA 1.828 58.261 56.400 0.054 0.000 0.801 150 E CB -0.098 29.630 29.700 0.047 0.000 0.743 150 E HN 0.365 nan 8.360 nan 0.000 0.453 151 T N 0.235 114.821 114.554 0.054 0.000 2.737 151 T HA -0.100 4.250 4.350 -0.000 0.000 0.265 151 T C 1.845 176.522 174.700 -0.038 0.000 1.038 151 T CA 1.042 63.134 62.100 -0.012 0.000 1.144 151 T CB -0.130 68.632 68.868 -0.176 0.000 0.866 151 T HN 0.027 nan 8.240 nan 0.000 0.434 152 V N 2.013 121.885 119.914 -0.071 0.000 2.613 152 V HA -0.254 3.866 4.120 -0.000 0.000 0.259 152 V C 1.936 177.951 176.094 -0.132 0.000 1.099 152 V CA 1.900 64.129 62.300 -0.118 0.000 1.115 152 V CB -0.674 31.117 31.823 -0.054 0.000 0.686 152 V HN 0.486 nan 8.190 nan 0.000 0.481 153 D N -1.356 119.020 120.400 -0.040 0.000 2.183 153 D HA -0.058 4.582 4.640 -0.000 0.000 0.205 153 D C 1.820 178.162 176.300 0.070 0.000 0.962 153 D CA 0.458 54.427 54.000 -0.051 0.000 0.849 153 D CB -0.216 40.629 40.800 0.074 0.000 0.978 153 D HN 0.333 nan 8.370 nan 0.000 0.488 154 F N 1.598 121.533 119.950 -0.025 0.000 2.065 154 F HA -0.175 4.352 4.527 -0.000 0.000 0.298 154 F C 1.955 177.740 175.800 -0.026 0.000 1.112 154 F CA 1.010 59.031 58.000 0.034 0.000 1.212 154 F CB -0.803 38.183 39.000 -0.023 0.000 0.975 154 F HN -0.065 nan 8.300 nan 0.000 0.476 155 I N 0.048 120.642 120.570 0.040 0.000 2.069 155 I HA -0.422 3.748 4.170 -0.000 0.000 0.237 155 I C 2.499 178.488 176.117 -0.213 0.000 1.053 155 I CA 1.845 63.048 61.300 -0.161 0.000 1.311 155 I CB -0.732 37.128 38.000 -0.233 0.000 1.030 155 I HN 0.062 nan 8.210 nan 0.000 0.398 156 K N -0.005 120.217 120.400 -0.297 0.000 2.034 156 K HA -0.264 4.056 4.320 -0.000 0.000 0.214 156 K C 2.063 178.478 176.600 -0.309 0.000 1.051 156 K CA 2.305 58.359 56.287 -0.389 0.000 0.931 156 K CB -0.441 31.773 32.500 -0.477 0.000 0.715 156 K HN 0.515 nan 8.250 nan 0.000 0.446 157 H N -0.810 118.291 119.070 0.052 0.000 2.436 157 H HA 0.067 4.623 4.556 -0.000 0.000 0.294 157 H C 2.321 177.597 175.328 -0.087 0.000 1.048 157 H CA 0.772 56.840 56.048 0.033 0.000 1.353 157 H CB 0.266 30.131 29.762 0.171 0.000 1.414 157 H HN 0.066 nan 8.280 nan 0.000 0.536 158 S N 0.666 116.405 115.700 0.066 0.000 2.351 158 S HA -0.139 4.331 4.470 -0.000 0.000 0.220 158 S C 1.985 176.517 174.600 -0.114 0.000 1.035 158 S CA 1.086 59.256 58.200 -0.051 0.000 1.031 158 S CB -0.228 62.873 63.200 -0.166 0.000 0.928 158 S HN 0.133 nan 8.310 nan 0.000 0.433 159 L N 1.906 123.034 121.223 -0.160 0.000 2.079 159 L HA -0.110 4.230 4.340 -0.000 0.000 0.210 159 L C 2.716 179.436 176.870 -0.249 0.000 1.081 159 L CA 1.845 56.558 54.840 -0.211 0.000 0.752 159 L CB -1.227 40.666 42.059 -0.277 0.000 0.896 159 L HN 0.464 nan 8.230 nan 0.000 0.433 160 S N -1.181 114.392 115.700 -0.212 0.000 2.348 160 S HA -0.252 4.218 4.470 -0.000 0.000 0.221 160 S C 1.939 176.481 174.600 -0.096 0.000 1.033 160 S CA 1.143 59.248 58.200 -0.158 0.000 1.010 160 S CB -0.382 62.860 63.200 0.070 0.000 0.891 160 S HN 0.474 nan 8.310 nan 0.000 0.442 161 Q N 1.144 120.899 119.800 -0.075 0.000 2.170 161 Q HA 0.054 4.394 4.340 -0.000 0.000 0.203 161 Q C 2.606 178.602 176.000 -0.006 0.000 0.976 161 Q CA 1.420 57.203 55.803 -0.034 0.000 0.858 161 Q CB -0.926 27.811 28.738 -0.000 0.000 0.907 161 Q HN 0.785 nan 8.270 nan 0.000 0.433 162 A N 1.033 123.845 122.820 -0.013 0.000 1.972 162 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 162 A C 1.989 179.542 177.584 -0.051 0.000 1.169 162 A CA 1.021 53.077 52.037 0.032 0.000 0.635 162 A CB -0.334 18.696 19.000 0.050 0.000 0.810 162 A HN 0.245 nan 8.150 nan 0.000 0.446 163 I N -0.275 120.228 120.570 -0.112 0.000 2.277 163 I HA -0.136 4.034 4.170 -0.000 0.000 0.243 163 I C 2.207 178.226 176.117 -0.164 0.000 1.094 163 I CA 1.621 62.857 61.300 -0.107 0.000 1.393 163 I CB -1.435 36.509 38.000 -0.093 0.000 1.078 163 I HN 0.373 nan 8.210 nan 0.000 0.417 164 K N -0.086 120.151 120.400 -0.271 0.000 2.362 164 K HA -0.201 4.119 4.320 -0.000 0.000 0.202 164 K C 1.151 177.257 176.600 -0.823 0.000 1.045 164 K CA 1.717 57.656 56.287 -0.582 0.000 0.936 164 K CB -0.029 32.008 32.500 -0.770 0.000 0.747 164 K HN 0.435 nan 8.250 nan 0.000 0.467 165 W N -0.955 120.146 121.300 -0.332 0.000 2.324 165 W HA 0.232 4.892 4.660 -0.000 0.000 0.316 165 W C -0.598 175.660 176.519 -0.436 0.000 0.927 165 W CA -0.836 56.225 57.345 -0.473 0.000 1.438 165 W CB 0.758 29.713 29.460 -0.843 0.000 1.085 165 W HN -0.108 nan 8.180 nan 0.000 0.532 166 D N -0.439 119.903 120.400 -0.097 0.000 2.358 166 D HA 0.295 4.935 4.640 -0.000 0.000 0.253 166 D C 1.326 177.653 176.300 0.045 0.000 1.288 166 D CA -0.098 53.939 54.000 0.062 0.000 0.950 166 D CB 1.007 41.954 40.800 0.245 0.000 1.197 166 D HN 0.039 nan 8.370 nan 0.000 0.550 167 G N 1.426 110.251 108.800 0.042 0.000 2.442 167 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.219 167 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.219 167 G C 1.447 176.364 174.900 0.028 0.000 1.141 167 G CA 1.169 46.284 45.100 0.024 0.000 0.763 167 G HN 0.533 nan 8.290 nan 0.000 0.554 168 S N -0.069 115.661 115.700 0.050 0.000 2.528 168 S HA 0.059 4.529 4.470 -0.000 0.000 0.244 168 S C 0.970 175.588 174.600 0.030 0.000 0.982 168 S CA 0.835 59.060 58.200 0.041 0.000 0.953 168 S CB -0.335 62.900 63.200 0.058 0.000 0.754 168 S HN 0.694 nan 8.310 nan 0.000 0.529 169 S N -0.651 115.068 115.700 0.030 0.000 2.594 169 S HA 0.853 5.323 4.470 -0.000 0.000 0.296 169 S C -0.102 174.491 174.600 -0.011 0.000 1.124 169 S CA -0.302 57.905 58.200 0.012 0.000 1.011 169 S CB 1.770 64.989 63.200 0.032 0.000 1.016 169 S HN 0.654 nan 8.310 nan 0.000 0.485 170 G N 0.975 109.761 108.800 -0.024 0.000 2.562 170 G HA2 0.819 4.779 3.960 -0.000 0.000 0.190 170 G HA3 0.819 4.779 3.960 -0.000 0.000 0.190 170 G C 0.266 175.157 174.900 -0.014 0.000 1.196 170 G CA 0.193 45.279 45.100 -0.024 0.000 0.986 170 G HN 2.063 nan 8.290 nan 0.000 0.512 171 G N -1.546 107.273 108.800 0.033 0.000 2.498 171 G HA2 0.277 4.237 3.960 -0.000 0.000 0.245 171 G HA3 0.277 4.237 3.960 -0.000 0.000 0.245 171 G C 0.649 175.610 174.900 0.101 0.000 1.204 171 G CA 1.207 46.338 45.100 0.051 0.000 0.933 171 G HN 2.237 nan 8.290 nan 0.000 0.574 172 V N -0.877 119.078 119.914 0.068 0.000 3.211 172 V HA 0.855 4.975 4.120 -0.000 0.000 0.319 172 V C 0.938 177.020 176.094 -0.020 0.000 1.096 172 V CA -0.919 61.434 62.300 0.088 0.000 1.029 172 V CB 1.436 33.282 31.823 0.038 0.000 1.137 172 V HN 0.970 nan 8.190 nan 0.000 0.453 173 I N 1.277 121.830 120.570 -0.029 0.000 2.577 173 I HA 0.650 4.820 4.170 -0.000 0.000 0.305 173 I C 0.107 176.181 176.117 -0.072 0.000 0.986 173 I CA -0.797 60.436 61.300 -0.111 0.000 1.189 173 I CB 1.823 39.710 38.000 -0.189 0.000 1.355 173 I HN 0.693 nan 8.210 nan 0.000 0.476 174 R N 5.489 125.933 120.500 -0.093 0.000 2.522 174 R HA 0.600 4.940 4.340 -0.000 0.000 0.283 174 R C -1.391 174.853 176.300 -0.093 0.000 1.074 174 R CA -0.609 55.455 56.100 -0.060 0.000 0.925 174 R CB 2.400 32.681 30.300 -0.031 0.000 1.205 174 R HN 0.535 nan 8.270 nan 0.000 0.436 175 M N 1.821 121.366 119.600 -0.091 0.000 2.662 175 M HA 0.589 5.069 4.480 -0.000 0.000 0.310 175 M C -0.902 175.311 176.300 -0.147 0.000 1.204 175 M CA -1.286 53.932 55.300 -0.137 0.000 0.891 175 M CB 2.618 35.109 32.600 -0.182 0.000 1.732 175 M HN 0.189 nan 8.290 nan 0.000 0.467 176 V N 2.179 121.968 119.914 -0.209 0.000 2.488 176 V HA 0.293 4.413 4.120 -0.000 0.000 0.293 176 V C -0.738 175.171 176.094 -0.308 0.000 1.027 176 V CA -0.719 61.381 62.300 -0.333 0.000 0.862 176 V CB 2.122 33.616 31.823 -0.549 0.000 1.008 176 V HN 0.614 nan 8.190 nan 0.000 0.428 177 V N 6.624 126.386 119.914 -0.254 0.000 2.389 177 V HA 0.329 4.449 4.120 -0.000 0.000 0.264 177 V C -0.128 175.847 176.094 -0.199 0.000 1.049 177 V CA -0.345 61.843 62.300 -0.187 0.000 0.932 177 V CB 1.251 33.010 31.823 -0.107 0.000 1.011 177 V HN 0.466 nan 8.190 nan 0.000 0.475 178 L N 6.839 127.956 121.223 -0.176 0.000 2.277 178 L HA 0.657 4.997 4.340 -0.000 0.000 0.284 178 L C 0.384 177.147 176.870 -0.179 0.000 1.028 178 L CA 0.476 55.232 54.840 -0.140 0.000 0.835 178 L CB 1.102 43.110 42.059 -0.085 0.000 1.215 178 L HN 0.941 nan 8.230 nan 0.000 0.425 179 T N -0.778 113.660 114.554 -0.192 0.000 2.654 179 T HA 0.610 4.960 4.350 -0.000 0.000 0.289 179 T C 1.041 175.613 174.700 -0.213 0.000 1.062 179 T CA 0.003 61.875 62.100 -0.380 0.000 1.041 179 T CB 1.343 70.095 68.868 -0.194 0.000 1.417 179 T HN 0.248 nan 8.240 nan 0.000 0.510 180 A N 0.362 123.074 122.820 -0.179 0.000 1.902 180 A HA 0.255 4.575 4.320 -0.000 0.000 0.217 180 A C 2.559 180.184 177.584 0.068 0.000 1.181 180 A CA 2.291 54.400 52.037 0.119 0.000 0.623 180 A CB -1.664 17.388 19.000 0.087 0.000 0.818 180 A HN 1.301 nan 8.150 nan 0.000 0.443 181 A N -1.439 121.382 122.820 0.002 0.000 1.849 181 A HA 0.330 4.650 4.320 -0.000 0.000 0.217 181 A C 1.711 179.306 177.584 0.019 0.000 1.202 181 A CA 2.588 54.629 52.037 0.006 0.000 0.629 181 A CB -1.023 17.968 19.000 -0.013 0.000 0.834 181 A HN 1.909 nan 8.150 nan 0.000 0.447 182 G N -3.175 105.627 108.800 0.004 0.000 2.441 182 G HA2 0.432 4.392 3.960 -0.000 0.000 0.222 182 G HA3 0.432 4.392 3.960 -0.000 0.000 0.222 182 G C -0.554 174.329 174.900 -0.028 0.000 1.254 182 G CA 0.123 45.232 45.100 0.014 0.000 0.959 182 G HN 1.492 nan 8.290 nan 0.000 0.474 183 V N -1.715 118.179 119.914 -0.034 0.000 2.427 183 V HA 0.835 4.955 4.120 -0.000 0.000 0.286 183 V C -0.332 175.708 176.094 -0.090 0.000 1.034 183 V CA -0.683 61.553 62.300 -0.107 0.000 0.893 183 V CB 1.684 33.434 31.823 -0.122 0.000 0.982 183 V HN 0.808 nan 8.190 nan 0.000 0.452 184 E N 3.769 123.894 120.200 -0.124 0.000 2.199 184 E HA 0.386 4.736 4.350 -0.000 0.000 0.265 184 E C -1.084 175.455 176.600 -0.103 0.000 0.882 184 E CA -0.910 55.442 56.400 -0.079 0.000 0.759 184 E CB 1.950 31.620 29.700 -0.050 0.000 1.148 184 E HN 0.677 nan 8.360 nan 0.000 0.412 185 R N 5.023 125.485 120.500 -0.062 0.000 2.296 185 R HA 0.325 4.665 4.340 -0.000 0.000 0.327 185 R C 0.019 176.311 176.300 -0.013 0.000 1.137 185 R CA -0.255 55.813 56.100 -0.053 0.000 1.020 185 R CB -0.238 30.053 30.300 -0.016 0.000 1.110 185 R HN 0.551 nan 8.270 nan 0.000 0.499 186 L N 2.940 124.162 121.223 -0.001 0.000 2.468 186 L HA 0.470 4.810 4.340 -0.000 0.000 0.254 186 L C 0.188 177.106 176.870 0.080 0.000 1.171 186 L CA -0.557 54.337 54.840 0.090 0.000 0.809 186 L CB 0.732 42.909 42.059 0.196 0.000 1.155 186 L HN 0.442 nan 8.230 nan 0.000 0.473 187 I N 0.577 121.242 120.570 0.160 0.000 2.740 187 I HA 0.198 4.368 4.170 -0.000 0.000 0.281 187 I C -1.739 174.342 176.117 -0.060 0.000 1.427 187 I CA 0.179 61.472 61.300 -0.010 0.000 1.110 187 I CB 0.821 38.676 38.000 -0.242 0.000 1.416 187 I HN 0.248 nan 8.210 nan 0.000 0.429 188 F N 8.275 128.056 119.950 -0.281 0.000 2.307 188 F HA 0.446 4.973 4.527 -0.000 0.000 0.369 188 F C -0.340 175.432 175.800 -0.046 0.000 1.076 188 F CA -0.880 57.036 58.000 -0.141 0.000 1.149 188 F CB 0.563 39.556 39.000 -0.012 0.000 1.410 188 F HN 0.297 nan 8.300 nan 0.000 0.481 189 Y N 3.377 123.774 120.300 0.163 0.000 2.904 189 Y HA -0.069 4.481 4.550 -0.000 0.000 0.336 189 Y C -1.266 174.670 175.900 0.060 0.000 1.263 189 Y CA -1.287 56.877 58.100 0.106 0.000 1.547 189 Y CB -0.322 38.148 38.460 0.018 0.000 1.272 189 Y HN 0.423 nan 8.280 nan 0.000 0.596 190 P HA -0.316 nan 4.420 nan 0.000 0.216 190 P C 0.777 177.744 177.300 -0.556 0.000 1.062 190 P CA 2.414 65.281 63.100 -0.387 0.000 0.995 190 P CB 0.097 31.712 31.700 -0.141 0.000 0.762 191 D N -1.368 118.887 120.400 -0.243 0.000 2.369 191 D HA -0.187 4.453 4.640 -0.000 0.000 0.213 191 D C 1.698 177.908 176.300 -0.150 0.000 0.982 191 D CA 1.069 54.960 54.000 -0.181 0.000 0.931 191 D CB -0.287 40.456 40.800 -0.096 0.000 0.889 191 D HN 0.482 nan 8.370 nan 0.000 0.487 192 E N -0.636 119.486 120.200 -0.130 0.000 2.012 192 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 192 E C 2.038 178.643 176.600 0.008 0.000 0.977 192 E CA 0.558 56.956 56.400 -0.003 0.000 0.832 192 E CB -0.277 29.500 29.700 0.130 0.000 0.790 192 E HN 0.502 nan 8.360 nan 0.000 0.466 193 Y N 1.580 121.933 120.300 0.088 0.000 2.298 193 Y HA -0.187 4.363 4.550 -0.000 0.000 0.287 193 Y C 1.629 177.555 175.900 0.043 0.000 1.164 193 Y CA 1.290 59.429 58.100 0.066 0.000 1.229 193 Y CB -0.782 37.695 38.460 0.027 0.000 0.977 193 Y HN 0.073 nan 8.280 nan 0.000 0.538 194 E N 0.147 120.240 120.200 -0.180 0.000 2.106 194 E HA -0.238 4.112 4.350 -0.000 0.000 0.192 194 E C 2.075 178.653 176.600 -0.038 0.000 0.984 194 E CA 1.071 57.407 56.400 -0.106 0.000 0.806 194 E CB -0.237 29.313 29.700 -0.250 0.000 0.750 194 E HN 0.445 nan 8.360 nan 0.000 0.458 195 Q N 1.039 120.817 119.800 -0.036 0.000 2.181 195 Q HA -0.092 4.248 4.340 -0.000 0.000 0.205 195 Q C 0.759 176.781 176.000 0.037 0.000 0.980 195 Q CA 1.104 56.906 55.803 -0.003 0.000 0.862 195 Q CB -0.090 28.651 28.738 0.006 0.000 0.905 195 Q HN 0.179 nan 8.270 nan 0.000 0.429 196 L N 0.000 121.276 121.223 0.088 0.000 2.949 196 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 196 L CA 0.000 54.909 54.840 0.115 0.000 0.813 196 L CB 0.000 42.222 42.059 0.272 0.000 0.961 196 L HN 0.000 nan 8.230 nan 0.000 0.502