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 3p7s_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.100 176.117 -0.029 0.000 1.063 1 I CA 0.000 61.245 61.300 -0.091 0.000 1.566 1 I CB 0.000 37.795 38.000 -0.342 0.000 1.214 2 T N 4.356 118.890 114.554 -0.033 0.000 2.780 2 T HA 0.741 5.091 4.350 -0.000 0.000 0.294 2 T C 0.084 174.775 174.700 -0.014 0.000 0.949 2 T CA 0.237 62.332 62.100 -0.008 0.000 1.074 2 T CB 1.127 69.992 68.868 -0.005 0.000 0.910 2 T HN 0.917 nan 8.240 nan 0.000 0.501 3 G N 2.096 110.903 108.800 0.012 0.000 2.427 3 G HA2 0.525 4.485 3.960 -0.000 0.000 0.306 3 G HA3 0.525 4.485 3.960 -0.000 0.000 0.306 3 G C -0.927 174.017 174.900 0.072 0.000 1.280 3 G CA -0.878 44.240 45.100 0.031 0.000 0.837 3 G HN 0.675 nan 8.290 nan 0.000 0.482 4 T N 0.105 114.735 114.554 0.127 0.000 2.909 4 T HA 0.603 4.953 4.350 -0.000 0.000 0.286 4 T C 0.348 175.132 174.700 0.140 0.000 1.002 4 T CA -0.371 61.804 62.100 0.125 0.000 1.074 4 T CB 1.501 70.454 68.868 0.141 0.000 0.984 4 T HN 0.543 nan 8.240 nan 0.000 0.495 5 S N 2.582 118.339 115.700 0.096 0.000 2.510 5 S HA 0.472 4.942 4.470 -0.000 0.000 0.279 5 S C 0.842 175.510 174.600 0.112 0.000 1.284 5 S CA -0.771 57.482 58.200 0.089 0.000 1.059 5 S CB 0.120 63.346 63.200 0.043 0.000 0.901 5 S HN 0.955 nan 8.310 nan 0.000 0.491 6 T N -0.831 113.813 114.554 0.149 0.000 2.831 6 T HA 0.745 5.095 4.350 -0.000 0.000 0.287 6 T C -0.789 173.982 174.700 0.117 0.000 1.070 6 T CA -0.849 61.346 62.100 0.159 0.000 1.010 6 T CB 1.043 70.085 68.868 0.291 0.000 1.264 6 T HN 0.251 nan 8.240 nan 0.000 0.532 7 V N 0.860 120.826 119.914 0.087 0.000 2.443 7 V HA 0.735 4.855 4.120 -0.000 0.000 0.293 7 V C 0.712 176.827 176.094 0.034 0.000 1.021 7 V CA -0.482 61.849 62.300 0.051 0.000 0.848 7 V CB 1.068 32.910 31.823 0.032 0.000 0.998 7 V HN 1.301 nan 8.190 nan 0.000 0.424 8 G N 2.358 111.181 108.800 0.037 0.000 2.552 8 G HA2 0.719 4.679 3.960 -0.000 0.000 0.318 8 G HA3 0.719 4.679 3.960 -0.000 0.000 0.318 8 G C -1.184 173.722 174.900 0.009 0.000 1.240 8 G CA -0.722 44.415 45.100 0.062 0.000 1.002 8 G HN 0.757 nan 8.290 nan 0.000 0.493 9 V N -0.831 119.091 119.914 0.013 0.000 2.888 9 V HA 0.947 5.067 4.120 -0.000 0.000 0.309 9 V C 0.102 175.960 176.094 -0.394 0.000 1.114 9 V CA 0.586 62.824 62.300 -0.104 0.000 0.940 9 V CB 1.739 33.575 31.823 0.022 0.000 1.021 9 V HN 1.609 nan 8.190 nan 0.000 0.426 10 G N 4.781 113.239 108.800 -0.570 0.000 2.619 10 G HA2 0.591 4.551 3.960 -0.000 0.000 0.305 10 G HA3 0.591 4.551 3.960 -0.000 0.000 0.305 10 G C -1.745 172.865 174.900 -0.483 0.000 1.330 10 G CA -0.983 43.547 45.100 -0.949 0.000 0.789 10 G HN 0.762 nan 8.290 nan 0.000 0.487 11 R N -0.675 119.666 120.500 -0.266 0.000 2.514 11 R HA 0.591 4.931 4.340 -0.000 0.000 0.301 11 R C 0.618 176.851 176.300 -0.112 0.000 0.962 11 R CA -0.174 55.898 56.100 -0.047 0.000 0.882 11 R CB 1.840 32.230 30.300 0.150 0.000 1.143 11 R HN 0.740 nan 8.270 nan 0.000 0.452 12 G N 0.419 109.134 108.800 -0.141 0.000 2.563 12 G HA2 0.137 4.097 3.960 -0.000 0.000 0.283 12 G HA3 0.137 4.097 3.960 -0.000 0.000 0.283 12 G C 0.994 175.862 174.900 -0.053 0.000 1.309 12 G CA -0.633 44.379 45.100 -0.146 0.000 1.022 12 G HN 0.384 nan 8.290 nan 0.000 0.501 13 V N -0.051 119.842 119.914 -0.036 0.000 2.392 13 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 13 V C 2.410 178.524 176.094 0.032 0.000 1.059 13 V CA 1.448 63.755 62.300 0.010 0.000 1.051 13 V CB -0.542 31.293 31.823 0.021 0.000 0.658 13 V HN 0.459 nan 8.190 nan 0.000 0.455 14 L N 0.073 121.314 121.223 0.030 0.000 2.629 14 L HA 0.345 4.685 4.340 -0.000 0.000 0.230 14 L C 1.592 178.477 176.870 0.025 0.000 1.151 14 L CA 0.728 55.588 54.840 0.033 0.000 0.924 14 L CB -0.459 41.622 42.059 0.037 0.000 1.137 14 L HN 0.537 nan 8.230 nan 0.000 0.457 15 G N 0.773 109.588 108.800 0.024 0.000 2.141 15 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.242 15 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.242 15 G C -0.112 174.802 174.900 0.024 0.000 0.982 15 G CA 0.213 45.334 45.100 0.035 0.000 0.662 15 G HN 0.545 nan 8.290 nan 0.000 0.527 16 D N 0.118 120.514 120.400 -0.006 0.000 2.225 16 D HA 0.426 5.066 4.640 -0.000 0.000 0.248 16 D C 0.188 176.454 176.300 -0.056 0.000 1.096 16 D CA -0.466 53.516 54.000 -0.030 0.000 0.863 16 D CB 1.257 42.026 40.800 -0.052 0.000 1.156 16 D HN 0.406 nan 8.370 nan 0.000 0.450 17 Q N 1.483 121.271 119.800 -0.020 0.000 2.261 17 Q HA 0.245 4.585 4.340 -0.000 0.000 0.252 17 Q C -0.534 175.400 176.000 -0.110 0.000 0.915 17 Q CA -0.533 55.270 55.803 0.001 0.000 0.915 17 Q CB 0.712 29.519 28.738 0.115 0.000 1.204 17 Q HN 0.552 nan 8.270 nan 0.000 0.421 18 K N 2.307 122.598 120.400 -0.182 0.000 2.556 18 K HA 0.422 4.742 4.320 -0.000 0.000 0.274 18 K C -1.203 175.301 176.600 -0.160 0.000 0.966 18 K CA -0.988 55.150 56.287 -0.249 0.000 0.865 18 K CB 0.923 33.044 32.500 -0.632 0.000 1.444 18 K HN 0.428 nan 8.250 nan 0.000 0.433 19 N N 1.713 120.381 118.700 -0.054 0.000 2.518 19 N HA 0.393 5.132 4.740 -0.000 0.000 0.283 19 N C -0.139 175.396 175.510 0.041 0.000 1.119 19 N CA -0.389 52.657 53.050 -0.006 0.000 0.983 19 N CB 0.808 39.314 38.487 0.032 0.000 1.139 19 N HN 0.566 nan 8.380 nan 0.000 0.465 20 I N -1.424 119.133 120.570 -0.021 0.000 2.647 20 I HA 0.477 4.646 4.170 -0.000 0.000 0.295 20 I C -0.715 175.402 176.117 -0.000 0.000 1.078 20 I CA -0.917 60.378 61.300 -0.008 0.000 1.048 20 I CB 1.644 39.560 38.000 -0.140 0.000 1.239 20 I HN 0.216 nan 8.210 nan 0.000 0.421 21 N N 3.441 122.163 118.700 0.037 0.000 2.430 21 N HA 0.480 5.220 4.740 -0.000 0.000 0.265 21 N C -0.002 175.568 175.510 0.102 0.000 1.100 21 N CA -0.019 53.055 53.050 0.041 0.000 0.961 21 N CB 1.253 39.727 38.487 -0.021 0.000 1.075 21 N HN 0.820 nan 8.380 nan 0.000 0.478 22 T N -1.392 113.220 114.554 0.097 0.000 2.858 22 T HA 0.615 4.965 4.350 -0.000 0.000 0.285 22 T C -0.333 174.480 174.700 0.189 0.000 1.052 22 T CA -0.770 61.416 62.100 0.143 0.000 1.009 22 T CB 1.704 70.711 68.868 0.231 0.000 1.241 22 T HN 0.169 nan 8.240 nan 0.000 0.542 23 T N 1.199 115.908 114.554 0.258 0.000 2.881 23 T HA 0.475 4.825 4.350 -0.000 0.000 0.290 23 T C -2.017 172.879 174.700 0.326 0.000 1.000 23 T CA -0.468 61.774 62.100 0.237 0.000 0.978 23 T CB 1.030 69.979 68.868 0.134 0.000 0.997 23 T HN 0.635 nan 8.240 nan 0.000 0.443 24 Y N 2.458 122.824 120.300 0.110 0.000 2.331 24 Y HA 0.610 5.160 4.550 -0.000 0.000 0.338 24 Y C -0.094 175.801 175.900 -0.008 0.000 0.976 24 Y CA -0.609 57.455 58.100 -0.060 0.000 1.137 24 Y CB 1.190 39.541 38.460 -0.181 0.000 1.172 24 Y HN 0.558 nan 8.280 nan 0.000 0.478 25 S N 4.844 120.118 115.700 -0.710 0.000 2.423 25 S HA 0.389 4.858 4.470 -0.000 0.000 0.213 25 S C 0.106 174.373 174.600 -0.555 0.000 1.131 25 S CA 0.320 58.155 58.200 -0.608 0.000 1.155 25 S CB -0.154 62.951 63.200 -0.158 0.000 1.202 25 S HN 1.027 nan 8.310 nan 0.000 0.441 26 T N 2.253 116.248 114.554 -0.932 0.000 12.892 26 T HA -0.266 4.084 4.350 -0.000 0.000 0.418 26 T C 0.032 174.396 174.700 -0.559 0.000 1.450 26 T CA 2.086 63.869 62.100 -0.529 0.000 2.382 26 T CB -1.588 67.139 68.868 -0.236 0.000 2.816 26 T HN 0.670 nan 8.240 nan 0.000 0.702 27 Y N -0.218 119.851 120.300 -0.385 0.000 2.568 27 Y HA 0.618 5.168 4.550 -0.000 0.000 0.327 27 Y C -0.059 175.571 175.900 -0.450 0.000 1.163 27 Y CA -1.177 56.698 58.100 -0.374 0.000 1.219 27 Y CB 0.821 38.952 38.460 -0.548 0.000 1.308 27 Y HN 0.237 nan 8.280 nan 0.000 0.503 28 Y N 0.729 121.090 120.300 0.101 0.000 2.341 28 Y HA 0.343 4.893 4.550 -0.000 0.000 0.340 28 Y C -0.986 174.951 175.900 0.062 0.000 0.997 28 Y CA -0.696 57.522 58.100 0.197 0.000 1.149 28 Y CB 0.294 38.924 38.460 0.283 0.000 1.171 28 Y HN 0.382 nan 8.280 nan 0.000 0.494 29 Y N 2.331 122.829 120.300 0.330 0.000 2.387 29 Y HA 0.376 4.926 4.550 -0.000 0.000 0.330 29 Y C 0.030 176.003 175.900 0.122 0.000 1.133 29 Y CA -1.137 57.096 58.100 0.223 0.000 1.152 29 Y CB 1.119 39.642 38.460 0.106 0.000 1.215 29 Y HN 0.416 nan 8.280 nan 0.000 0.466 30 L N 3.589 124.910 121.223 0.164 0.000 2.415 30 L HA 0.162 4.502 4.340 -0.000 0.000 0.269 30 L C -0.288 176.466 176.870 -0.193 0.000 1.244 30 L CA 0.361 54.997 54.840 -0.340 0.000 1.113 30 L CB -0.430 41.244 42.059 -0.642 0.000 1.352 30 L HN 0.558 nan 8.230 nan 0.000 0.433 31 Q N 1.944 121.707 119.800 -0.062 0.000 2.295 31 Q HA 0.173 4.513 4.340 -0.000 0.000 0.259 31 Q C -1.466 174.470 176.000 -0.107 0.000 0.966 31 Q CA -0.694 55.003 55.803 -0.176 0.000 0.763 31 Q CB 2.112 30.731 28.738 -0.199 0.000 1.283 31 Q HN 0.283 nan 8.270 nan 0.000 0.445 32 D N 3.128 123.434 120.400 -0.156 0.000 2.396 32 D HA 0.193 4.833 4.640 -0.000 0.000 0.225 32 D C -0.238 175.911 176.300 -0.251 0.000 1.121 32 D CA -0.176 53.728 54.000 -0.160 0.000 0.853 32 D CB 0.817 41.448 40.800 -0.282 0.000 1.043 32 D HN 0.674 nan 8.370 nan 0.000 0.500 33 N N 1.154 119.754 118.700 -0.166 0.000 2.398 33 N HA -0.056 4.684 4.740 -0.000 0.000 0.188 33 N C 1.359 176.792 175.510 -0.128 0.000 1.122 33 N CA 0.488 53.453 53.050 -0.142 0.000 0.866 33 N CB 0.449 38.892 38.487 -0.074 0.000 0.970 33 N HN 0.446 nan 8.380 nan 0.000 0.462 34 T N -2.036 112.430 114.554 -0.147 0.000 3.100 34 T HA 0.154 4.504 4.350 -0.000 0.000 0.253 34 T C 0.656 175.239 174.700 -0.196 0.000 1.118 34 T CA 0.072 62.093 62.100 -0.131 0.000 1.058 34 T CB 0.151 68.956 68.868 -0.104 0.000 0.953 34 T HN -0.008 nan 8.240 nan 0.000 0.515 35 R N 0.901 121.204 120.500 -0.328 0.000 2.388 35 R HA 0.560 4.900 4.340 -0.000 0.000 0.314 35 R C 1.078 177.052 176.300 -0.544 0.000 0.959 35 R CA -0.171 55.548 56.100 -0.635 0.000 0.851 35 R CB 1.437 31.096 30.300 -1.068 0.000 1.168 35 R HN 0.335 nan 8.270 nan 0.000 0.472 36 G N 2.701 111.334 108.800 -0.277 0.000 2.596 36 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.295 36 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.295 36 G C 0.018 174.894 174.900 -0.039 0.000 1.240 36 G CA 0.389 45.459 45.100 -0.051 0.000 0.985 36 G HN 0.662 nan 8.290 nan 0.000 0.555 37 D N 3.002 123.413 120.400 0.017 0.000 2.370 37 D HA 0.455 5.095 4.640 -0.000 0.000 0.230 37 D C 1.119 177.521 176.300 0.170 0.000 1.143 37 D CA 1.564 55.610 54.000 0.077 0.000 0.834 37 D CB -0.253 40.602 40.800 0.092 0.000 0.944 37 D HN 1.638 nan 8.370 nan 0.000 0.504 38 G N 0.599 109.412 108.800 0.022 0.000 2.640 38 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.686 38 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.686 38 G C -0.966 173.879 174.900 -0.091 0.000 1.229 38 G CA -1.007 44.002 45.100 -0.152 0.000 0.796 38 G HN 0.128 nan 8.290 nan 0.000 0.654 39 I N 0.733 121.108 120.570 -0.325 0.000 2.406 39 I HA 0.625 4.795 4.170 -0.000 0.000 0.290 39 I C -0.695 175.331 176.117 -0.153 0.000 0.999 39 I CA -0.718 60.523 61.300 -0.099 0.000 1.124 39 I CB 1.590 39.455 38.000 -0.223 0.000 1.289 39 I HN 0.328 nan 8.210 nan 0.000 0.441 40 F N 3.141 123.208 119.950 0.196 0.000 2.518 40 F HA 0.485 5.012 4.527 -0.000 0.000 0.323 40 F C 0.128 176.042 175.800 0.189 0.000 1.129 40 F CA -0.630 57.458 58.000 0.147 0.000 0.920 40 F CB 2.231 41.302 39.000 0.118 0.000 1.160 40 F HN 0.214 nan 8.300 nan 0.000 0.440 41 T N 2.699 117.376 114.554 0.205 0.000 2.829 41 T HA 0.594 4.944 4.350 -0.000 0.000 0.280 41 T C -1.262 173.511 174.700 0.123 0.000 0.999 41 T CA -0.663 61.574 62.100 0.228 0.000 0.983 41 T CB 0.933 69.869 68.868 0.113 0.000 0.968 41 T HN 0.263 nan 8.240 nan 0.000 0.446 42 Y N 0.599 121.087 120.300 0.315 0.000 2.562 42 Y HA 0.503 5.053 4.550 -0.000 0.000 0.343 42 Y C 0.073 176.220 175.900 0.411 0.000 1.025 42 Y CA -1.343 56.954 58.100 0.329 0.000 1.082 42 Y CB 1.291 39.876 38.460 0.208 0.000 1.264 42 Y HN 0.468 nan 8.280 nan 0.000 0.478 43 D N 0.748 121.454 120.400 0.510 0.000 2.329 43 D HA 0.422 5.062 4.640 -0.000 0.000 0.232 43 D C 0.250 176.699 176.300 0.249 0.000 1.088 43 D CA -0.103 54.123 54.000 0.376 0.000 0.835 43 D CB 1.694 42.502 40.800 0.014 0.000 1.078 43 D HN 0.689 nan 8.370 nan 0.000 0.495 44 A N 3.914 126.889 122.820 0.258 0.000 2.208 44 A HA 0.025 4.345 4.320 -0.000 0.000 0.209 44 A C 0.938 178.581 177.584 0.098 0.000 1.161 44 A CA 0.251 52.397 52.037 0.182 0.000 0.782 44 A CB -0.341 18.804 19.000 0.241 0.000 0.816 44 A HN 0.763 nan 8.150 nan 0.000 0.477 45 K N -2.454 117.969 120.400 0.039 0.000 3.071 45 K HA -0.276 4.044 4.320 -0.000 0.000 0.265 45 K C -0.468 176.059 176.600 -0.122 0.000 1.060 45 K CA 0.657 56.860 56.287 -0.140 0.000 0.767 45 K CB -2.277 30.178 32.500 -0.074 0.000 1.241 45 K HN 0.589 nan 8.250 nan 0.000 0.486 46 Y N -3.337 117.051 120.300 0.147 0.000 4.798 46 Y HA -0.357 4.192 4.550 -0.001 0.000 0.237 46 Y C 0.832 176.716 175.900 -0.026 0.000 1.017 46 Y CA 1.173 59.319 58.100 0.076 0.000 2.010 46 Y CB -1.583 36.919 38.460 0.070 0.000 1.582 46 Y HN 0.284 nan 8.280 nan 0.000 0.621 47 R N -0.132 120.404 120.500 0.061 0.000 2.719 47 R HA 0.695 5.035 4.340 -0.000 0.000 0.233 47 R C 1.372 177.549 176.300 -0.205 0.000 1.257 47 R CA 0.266 56.338 56.100 -0.046 0.000 1.109 47 R CB 0.223 30.518 30.300 -0.008 0.000 1.447 47 R HN 0.210 nan 8.270 nan 0.000 0.537 48 T N -3.949 110.476 114.554 -0.215 0.000 3.084 48 T HA 0.055 4.405 4.350 -0.000 0.000 0.270 48 T C 0.395 175.126 174.700 0.052 0.000 1.008 48 T CA -0.427 61.517 62.100 -0.260 0.000 0.900 48 T CB -0.150 68.519 68.868 -0.333 0.000 1.084 48 T HN 0.588 nan 8.240 nan 0.000 0.538 49 T N 1.756 116.325 114.554 0.024 0.000 2.794 49 T HA 0.668 5.018 4.350 -0.000 0.000 0.296 49 T C -0.190 174.538 174.700 0.046 0.000 0.949 49 T CA -0.721 61.399 62.100 0.033 0.000 1.101 49 T CB 0.686 69.560 68.868 0.009 0.000 0.905 49 T HN 0.301 nan 8.240 nan 0.000 0.516 50 L N 4.754 125.987 121.223 0.017 0.000 2.342 50 L HA 0.459 4.799 4.340 -0.000 0.000 0.271 50 L C -0.866 175.932 176.870 -0.119 0.000 1.008 50 L CA -2.280 52.533 54.840 -0.045 0.000 0.818 50 L CB 2.096 44.113 42.059 -0.071 0.000 1.296 50 L HN 0.524 nan 8.230 nan 0.000 0.427 51 P HA 0.139 nan 4.420 nan 0.000 0.236 51 P C 0.583 177.809 177.300 -0.123 0.000 1.177 51 P CA 0.691 63.586 63.100 -0.341 0.000 0.773 51 P CB 0.623 31.764 31.700 -0.931 0.000 0.878 52 G N 0.066 108.858 108.800 -0.014 0.000 2.508 52 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.220 52 G HA3 -0.140 3.820 3.960 -0.000 0.000 0.220 52 G C -0.789 174.246 174.900 0.225 0.000 1.287 52 G CA -0.289 44.876 45.100 0.109 0.000 0.916 52 G HN 0.287 nan 8.290 nan 0.000 0.574 53 S N -0.091 115.763 115.700 0.257 0.000 2.475 53 S HA 0.575 5.045 4.470 -0.000 0.000 0.298 53 S C 0.195 174.979 174.600 0.307 0.000 1.119 53 S CA -0.462 57.884 58.200 0.244 0.000 1.085 53 S CB 1.708 64.951 63.200 0.072 0.000 1.028 53 S HN 1.243 nan 8.310 nan 0.000 0.489 54 L N 4.481 125.818 121.223 0.189 0.000 2.640 54 L HA 0.022 4.362 4.340 -0.000 0.000 0.280 54 L C 0.047 177.019 176.870 0.170 0.000 1.229 54 L CA 0.256 55.018 54.840 -0.131 0.000 0.919 54 L CB -0.079 41.913 42.059 -0.112 0.000 1.168 54 L HN 0.759 nan 8.230 nan 0.000 0.496 55 W N 7.055 128.356 121.300 0.002 0.000 2.397 55 W HA 0.390 5.050 4.660 0.001 0.000 0.327 55 W C -0.546 176.019 176.519 0.076 0.000 1.421 55 W CA -0.197 57.188 57.345 0.067 0.000 1.288 55 W CB 0.514 29.996 29.460 0.037 0.000 1.312 55 W HN 0.745 nan 8.180 nan 0.000 0.559 56 A N 5.306 128.043 122.820 -0.139 0.000 2.343 56 A HA 0.444 4.764 4.320 -0.000 0.000 0.316 56 A C -1.470 175.973 177.584 -0.234 0.000 1.104 56 A CA -0.593 51.198 52.037 -0.409 0.000 0.768 56 A CB 1.474 19.987 19.000 -0.812 0.000 1.213 56 A HN 0.612 nan 8.150 nan 0.000 0.456 57 D N 1.433 121.835 120.400 0.004 0.000 2.780 57 D HA 0.596 5.236 4.640 -0.000 0.000 0.242 57 D C 0.836 177.287 176.300 0.250 0.000 1.135 57 D CA 0.147 54.176 54.000 0.048 0.000 0.859 57 D CB 1.946 42.615 40.800 -0.220 0.000 1.530 57 D HN 0.480 nan 8.370 nan 0.000 0.493 58 A N 2.973 125.934 122.820 0.236 0.000 1.969 58 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 58 A C 1.229 178.967 177.584 0.256 0.000 1.169 58 A CA 1.798 53.995 52.037 0.266 0.000 0.635 58 A CB -0.174 18.920 19.000 0.156 0.000 0.810 58 A HN 0.720 nan 8.150 nan 0.000 0.445 59 D N -4.380 116.054 120.400 0.058 0.000 2.520 59 D HA 0.075 4.715 4.640 -0.000 0.000 0.223 59 D C 0.379 176.398 176.300 -0.468 0.000 1.186 59 D CA 0.233 54.179 54.000 -0.090 0.000 0.821 59 D CB -0.593 40.166 40.800 -0.069 0.000 1.072 59 D HN 0.130 nan 8.370 nan 0.000 0.518 60 N N 0.072 118.421 118.700 -0.585 0.000 2.800 60 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 60 N C -1.124 174.206 175.510 -0.300 0.000 1.078 60 N CA 0.780 53.502 53.050 -0.547 0.000 0.804 60 N CB -1.150 36.712 38.487 -1.042 0.000 1.135 60 N HN 0.544 nan 8.380 nan 0.000 0.565 61 Q N -0.606 118.928 119.800 -0.443 0.000 2.316 61 Q HA 0.467 4.807 4.340 -0.000 0.000 0.264 61 Q C -0.661 175.047 176.000 -0.487 0.000 0.987 61 Q CA -0.417 55.238 55.803 -0.247 0.000 0.852 61 Q CB 0.772 29.528 28.738 0.030 0.000 1.287 61 Q HN 0.221 nan 8.270 nan 0.000 0.448 62 F N 2.048 121.748 119.950 -0.417 0.000 2.530 62 F HA 0.315 4.842 4.527 -0.000 0.000 0.318 62 F C -0.186 175.378 175.800 -0.393 0.000 1.356 62 F CA -0.350 57.470 58.000 -0.300 0.000 1.135 62 F CB 0.297 39.114 39.000 -0.305 0.000 1.315 62 F HN 0.553 nan 8.300 nan 0.000 0.549 63 F N 0.447 120.464 119.950 0.111 0.000 2.678 63 F HA 0.432 4.959 4.527 -0.000 0.000 0.305 63 F C 1.478 177.333 175.800 0.091 0.000 1.090 63 F CA -0.512 57.536 58.000 0.080 0.000 1.272 63 F CB -0.196 38.829 39.000 0.042 0.000 1.060 63 F HN 0.153 nan 8.300 nan 0.000 0.576 64 A N 0.333 123.310 122.820 0.262 0.000 2.407 64 A HA 0.336 4.656 4.320 -0.000 0.000 0.248 64 A C 1.586 179.318 177.584 0.246 0.000 1.082 64 A CA 0.392 52.571 52.037 0.237 0.000 0.785 64 A CB 0.194 19.336 19.000 0.237 0.000 1.020 64 A HN 0.351 nan 8.150 nan 0.000 0.489 65 S N 1.287 117.123 115.700 0.227 0.000 2.383 65 S HA -0.275 4.195 4.470 -0.000 0.000 0.229 65 S C 1.675 176.453 174.600 0.296 0.000 1.030 65 S CA 1.847 60.179 58.200 0.220 0.000 1.002 65 S CB -0.827 62.486 63.200 0.188 0.000 0.829 65 S HN 0.830 nan 8.310 nan 0.000 0.467 66 Y N 2.980 123.427 120.300 0.244 0.000 2.256 66 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 66 Y C 1.607 177.817 175.900 0.515 0.000 1.155 66 Y CA 1.850 60.160 58.100 0.351 0.000 1.203 66 Y CB -0.443 38.151 38.460 0.225 0.000 0.980 66 Y HN 0.243 nan 8.280 nan 0.000 0.530 67 D N -0.414 120.250 120.400 0.440 0.000 2.183 67 D HA -0.095 4.544 4.640 -0.000 0.000 0.203 67 D C 2.306 178.564 176.300 -0.069 0.000 0.969 67 D CA 1.076 55.238 54.000 0.270 0.000 0.842 67 D CB -0.554 40.427 40.800 0.303 0.000 0.957 67 D HN 0.439 nan 8.370 nan 0.000 0.484 68 A N 1.798 124.619 122.820 0.003 0.000 1.892 68 A HA -0.168 4.152 4.320 -0.000 0.000 0.218 68 A C -0.162 177.306 177.584 -0.195 0.000 1.188 68 A CA 1.615 53.604 52.037 -0.079 0.000 0.631 68 A CB -1.581 17.422 19.000 0.006 0.000 0.822 68 A HN 0.212 nan 8.150 nan 0.000 0.447 69 P HA -0.044 nan 4.420 nan 0.000 0.218 69 P C 1.593 178.643 177.300 -0.418 0.000 1.149 69 P CA 1.727 64.638 63.100 -0.315 0.000 0.817 69 P CB -0.052 31.400 31.700 -0.413 0.000 0.785 70 A N -0.721 121.756 122.820 -0.572 0.000 1.930 70 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 70 A C 2.277 179.507 177.584 -0.591 0.000 1.176 70 A CA 1.199 52.803 52.037 -0.721 0.000 0.632 70 A CB -1.594 16.457 19.000 -1.580 0.000 0.819 70 A HN -0.026 nan 8.150 nan 0.000 0.445 71 V N 0.883 120.467 119.914 -0.550 0.000 2.252 71 V HA -0.306 3.814 4.120 -0.000 0.000 0.249 71 V C 2.242 178.125 176.094 -0.351 0.000 1.056 71 V CA 2.543 64.570 62.300 -0.455 0.000 1.022 71 V CB -0.774 30.819 31.823 -0.383 0.000 0.641 71 V HN 0.504 nan 8.190 nan 0.000 0.445 72 D N -0.046 120.147 120.400 -0.345 0.000 2.117 72 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 72 D C 2.227 178.382 176.300 -0.240 0.000 0.982 72 D CA 1.578 55.358 54.000 -0.366 0.000 0.828 72 D CB -0.428 40.258 40.800 -0.191 0.000 0.967 72 D HN 0.428 nan 8.370 nan 0.000 0.464 73 A N 0.263 122.927 122.820 -0.260 0.000 1.908 73 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 73 A C 2.080 179.654 177.584 -0.016 0.000 1.181 73 A CA 2.038 53.943 52.037 -0.220 0.000 0.627 73 A CB -0.868 17.966 19.000 -0.276 0.000 0.818 73 A HN 0.304 nan 8.150 nan 0.000 0.445 74 H N -2.670 116.300 119.070 -0.166 0.000 2.333 74 H HA -0.105 4.451 4.556 -0.000 0.000 0.302 74 H C 1.844 177.109 175.328 -0.106 0.000 1.075 74 H CA 2.035 58.003 56.048 -0.134 0.000 1.348 74 H CB -0.360 29.254 29.762 -0.246 0.000 1.393 74 H HN 0.564 nan 8.280 nan 0.000 0.509 75 Y N -0.498 119.655 120.300 -0.244 0.000 2.184 75 Y HA -0.235 4.315 4.550 -0.000 0.000 0.290 75 Y C 1.608 177.389 175.900 -0.198 0.000 1.129 75 Y CA 1.560 59.474 58.100 -0.309 0.000 1.144 75 Y CB -0.369 37.814 38.460 -0.461 0.000 0.995 75 Y HN 0.205 nan 8.280 nan 0.000 0.513 76 Y N -0.293 120.072 120.300 0.108 0.000 2.293 76 Y HA -0.063 4.487 4.550 -0.000 0.000 0.291 76 Y C 2.578 178.499 175.900 0.035 0.000 1.137 76 Y CA 0.485 58.626 58.100 0.068 0.000 1.202 76 Y CB -1.365 37.147 38.460 0.087 0.000 0.990 76 Y HN 0.239 nan 8.280 nan 0.000 0.537 77 A N 0.328 123.241 122.820 0.155 0.000 1.917 77 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 77 A C 2.662 180.298 177.584 0.086 0.000 1.182 77 A CA 1.990 54.108 52.037 0.135 0.000 0.633 77 A CB -1.433 17.636 19.000 0.114 0.000 0.819 77 A HN 0.459 nan 8.150 nan 0.000 0.448 78 G N -0.771 107.984 108.800 -0.076 0.000 2.408 78 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 78 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 78 G C 1.497 176.397 174.900 0.001 0.000 1.150 78 G CA 1.184 46.216 45.100 -0.113 0.000 0.776 78 G HN 0.334 nan 8.290 nan 0.000 0.542 79 V N 1.129 121.029 119.914 -0.024 0.000 2.295 79 V HA -0.187 3.933 4.120 -0.000 0.000 0.246 79 V C 3.159 179.379 176.094 0.211 0.000 1.049 79 V CA 2.369 64.738 62.300 0.114 0.000 1.024 79 V CB -1.013 30.919 31.823 0.182 0.000 0.648 79 V HN 0.389 nan 8.190 nan 0.000 0.447 80 T N -0.805 113.876 114.554 0.212 0.000 2.746 80 T HA -0.245 4.105 4.350 -0.000 0.000 0.267 80 T C 1.753 176.639 174.700 0.310 0.000 1.039 80 T CA 2.054 64.303 62.100 0.248 0.000 1.142 80 T CB -0.437 68.587 68.868 0.260 0.000 0.866 80 T HN 0.556 nan 8.240 nan 0.000 0.444 81 Y N 2.505 122.903 120.300 0.164 0.000 2.114 81 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 81 Y C 2.021 177.972 175.900 0.085 0.000 1.165 81 Y CA 1.733 59.907 58.100 0.122 0.000 1.148 81 Y CB -0.483 38.004 38.460 0.045 0.000 0.972 81 Y HN 0.131 nan 8.280 nan 0.000 0.504 82 D N -1.086 119.459 120.400 0.241 0.000 2.117 82 D HA -0.225 4.414 4.640 -0.000 0.000 0.197 82 D C 1.939 178.179 176.300 -0.100 0.000 0.987 82 D CA 1.646 55.730 54.000 0.140 0.000 0.829 82 D CB -0.840 40.105 40.800 0.240 0.000 0.961 82 D HN 0.544 nan 8.370 nan 0.000 0.460 83 Y N 0.316 120.419 120.300 -0.328 0.000 2.114 83 Y HA -0.319 4.231 4.550 -0.000 0.000 0.284 83 Y C 2.098 177.634 175.900 -0.606 0.000 1.143 83 Y CA 1.629 59.243 58.100 -0.811 0.000 1.135 83 Y CB -0.597 37.402 38.460 -0.768 0.000 0.980 83 Y HN -0.054 nan 8.280 nan 0.000 0.499 84 Y N 0.681 120.777 120.300 -0.340 0.000 2.181 84 Y HA -0.206 4.344 4.550 -0.000 0.000 0.288 84 Y C 2.684 178.293 175.900 -0.485 0.000 1.146 84 Y CA 2.091 59.949 58.100 -0.403 0.000 1.164 84 Y CB -0.536 37.781 38.460 -0.238 0.000 0.982 84 Y HN 0.133 nan 8.280 nan 0.000 0.515 85 K N 0.132 120.325 120.400 -0.346 0.000 2.001 85 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 85 K C 1.683 178.110 176.600 -0.289 0.000 1.048 85 K CA 1.789 57.882 56.287 -0.324 0.000 0.932 85 K CB -0.124 32.173 32.500 -0.338 0.000 0.715 85 K HN 0.200 nan 8.250 nan 0.000 0.437 86 N N 0.094 118.613 118.700 -0.303 0.000 2.331 86 N HA -0.090 4.650 4.740 -0.000 0.000 0.180 86 N C 1.656 176.943 175.510 -0.372 0.000 1.019 86 N CA 1.012 53.917 53.050 -0.241 0.000 0.881 86 N CB 0.174 38.605 38.487 -0.094 0.000 0.972 86 N HN 0.071 nan 8.380 nan 0.000 0.435 87 V N -0.096 119.406 119.914 -0.686 0.000 2.795 87 V HA 0.020 4.140 4.120 -0.000 0.000 0.243 87 V C 1.053 176.559 176.094 -0.980 0.000 1.069 87 V CA 0.922 62.672 62.300 -0.917 0.000 1.089 87 V CB -0.111 30.840 31.823 -1.452 0.000 0.756 87 V HN 0.312 nan 8.190 nan 0.000 0.471 88 H N -0.804 117.898 119.070 -0.612 0.000 2.893 88 H HA 0.271 4.827 4.556 -0.000 0.000 0.270 88 H C 0.874 175.957 175.328 -0.409 0.000 1.095 88 H CA 0.094 55.757 56.048 -0.643 0.000 1.186 88 H CB 0.159 29.212 29.762 -1.181 0.000 1.562 88 H HN 0.413 nan 8.280 nan 0.000 0.536 89 N N 1.600 120.158 118.700 -0.237 0.000 2.721 89 N HA -0.225 4.515 4.740 -0.000 0.000 0.249 89 N C -0.223 175.217 175.510 -0.117 0.000 1.072 89 N CA 0.315 53.275 53.050 -0.150 0.000 0.710 89 N CB -0.823 37.608 38.487 -0.093 0.000 0.993 89 N HN 0.391 nan 8.380 nan 0.000 0.547 90 R N 0.687 121.100 120.500 -0.147 0.000 2.338 90 R HA 0.411 4.751 4.340 -0.000 0.000 0.317 90 R C -0.437 175.737 176.300 -0.210 0.000 0.968 90 R CA -0.681 55.353 56.100 -0.110 0.000 0.849 90 R CB 0.580 30.862 30.300 -0.030 0.000 1.128 90 R HN 0.226 nan 8.270 nan 0.000 0.448 91 L N 4.350 125.461 121.223 -0.187 0.000 2.270 91 L HA 0.259 4.599 4.340 -0.000 0.000 0.286 91 L C 0.509 177.251 176.870 -0.215 0.000 1.059 91 L CA -0.154 54.556 54.840 -0.217 0.000 0.839 91 L CB 0.950 42.959 42.059 -0.082 0.000 1.221 91 L HN 0.949 nan 8.230 nan 0.000 0.431 92 S N 1.847 117.367 115.700 -0.300 0.000 3.585 92 S HA -0.290 4.179 4.470 -0.000 0.000 0.638 92 S C 0.836 175.265 174.600 -0.285 0.000 2.340 92 S CA 1.138 59.243 58.200 -0.158 0.000 2.517 92 S CB -0.397 62.749 63.200 -0.091 0.000 0.329 92 S HN 0.734 nan 8.310 nan 0.000 1.795 93 Y N 0.823 120.978 120.300 -0.243 0.000 2.395 93 Y HA 0.189 4.739 4.550 -0.000 0.000 0.293 93 Y C 1.839 177.481 175.900 -0.430 0.000 1.123 93 Y CA 1.197 59.075 58.100 -0.370 0.000 1.227 93 Y CB -0.567 37.675 38.460 -0.363 0.000 1.012 93 Y HN 0.609 nan 8.280 nan 0.000 0.552 94 D N -0.384 119.550 120.400 -0.777 0.000 2.339 94 D HA 0.129 4.769 4.640 -0.000 0.000 0.217 94 D C 1.844 177.898 176.300 -0.410 0.000 1.050 94 D CA 0.520 54.005 54.000 -0.857 0.000 0.856 94 D CB -0.169 39.877 40.800 -1.257 0.000 0.922 94 D HN 0.527 nan 8.370 nan 0.000 0.518 95 G N 1.025 109.638 108.800 -0.312 0.000 2.184 95 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.264 95 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.264 95 G C 0.584 175.388 174.900 -0.160 0.000 0.975 95 G CA 0.412 45.401 45.100 -0.185 0.000 0.642 95 G HN 0.542 nan 8.290 nan 0.000 0.536 96 N N 0.452 119.027 118.700 -0.207 0.000 2.433 96 N HA 0.207 4.947 4.740 -0.000 0.000 0.270 96 N C 0.527 175.959 175.510 -0.129 0.000 1.354 96 N CA 0.270 53.236 53.050 -0.139 0.000 0.889 96 N CB -0.588 37.827 38.487 -0.120 0.000 1.285 96 N HN 0.422 nan 8.380 nan 0.000 0.503 97 N N -0.410 118.215 118.700 -0.124 0.000 2.725 97 N HA -0.217 4.523 4.740 -0.000 0.000 0.249 97 N C -0.584 174.869 175.510 -0.094 0.000 1.103 97 N CA 0.364 53.392 53.050 -0.037 0.000 0.707 97 N CB -0.777 37.727 38.487 0.029 0.000 1.043 97 N HN 0.426 nan 8.380 nan 0.000 0.553 98 A N 0.378 123.030 122.820 -0.280 0.000 2.561 98 A HA 0.441 4.761 4.320 -0.000 0.000 0.234 98 A C 1.056 178.589 177.584 -0.084 0.000 1.055 98 A CA 0.521 52.385 52.037 -0.288 0.000 0.756 98 A CB 0.247 18.827 19.000 -0.700 0.000 0.986 98 A HN 0.565 nan 8.150 nan 0.000 0.505 99 A N 2.327 125.202 122.820 0.092 0.000 2.546 99 A HA 0.405 4.725 4.320 -0.000 0.000 0.243 99 A C 0.179 178.005 177.584 0.403 0.000 1.063 99 A CA 0.161 52.367 52.037 0.281 0.000 0.757 99 A CB -0.387 18.774 19.000 0.269 0.000 0.991 99 A HN 0.720 nan 8.150 nan 0.000 0.503 100 I N 3.461 124.299 120.570 0.446 0.000 2.304 100 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 100 I C 0.471 176.887 176.117 0.499 0.000 1.018 100 I CA 0.041 61.646 61.300 0.508 0.000 1.260 100 I CB 0.750 38.996 38.000 0.410 0.000 1.390 100 I HN 0.658 nan 8.210 nan 0.000 0.475 101 R N 4.558 125.332 120.500 0.455 0.000 2.514 101 R HA 0.711 5.051 4.340 -0.000 0.000 0.301 101 R C -0.963 175.537 176.300 0.334 0.000 0.962 101 R CA -0.690 55.673 56.100 0.439 0.000 0.882 101 R CB 2.142 32.627 30.300 0.310 0.000 1.143 101 R HN 0.506 nan 8.270 nan 0.000 0.452 102 S N 0.628 116.571 115.700 0.406 0.000 2.541 102 S HA 0.456 4.926 4.470 -0.000 0.000 0.280 102 S C -0.937 173.880 174.600 0.362 0.000 1.112 102 S CA -0.831 57.569 58.200 0.333 0.000 0.925 102 S CB 2.212 65.674 63.200 0.435 0.000 1.067 102 S HN 0.481 nan 8.310 nan 0.000 0.479 103 S N 1.662 117.491 115.700 0.214 0.000 2.482 103 S HA 0.769 5.239 4.470 -0.000 0.000 0.303 103 S C -0.041 174.716 174.600 0.262 0.000 1.091 103 S CA -0.776 57.570 58.200 0.243 0.000 1.057 103 S CB 1.445 64.707 63.200 0.102 0.000 1.031 103 S HN 0.722 nan 8.310 nan 0.000 0.485 104 V N -0.103 119.971 119.914 0.266 0.000 3.166 104 V HA 0.668 4.788 4.120 -0.000 0.000 0.317 104 V C -0.005 176.199 176.094 0.184 0.000 1.136 104 V CA -0.820 61.571 62.300 0.151 0.000 1.035 104 V CB 0.768 32.526 31.823 -0.107 0.000 1.110 104 V HN 0.997 nan 8.190 nan 0.000 0.450 105 H N -1.522 117.670 119.070 0.204 0.000 2.839 105 H HA -0.210 4.346 4.556 0.000 0.000 0.298 105 H C -0.495 174.986 175.328 0.255 0.000 1.224 105 H CA 1.157 57.316 56.048 0.186 0.000 1.144 105 H CB -1.712 28.011 29.762 -0.064 0.000 1.372 105 H HN 0.931 nan 8.280 nan 0.000 0.408 106 Y N 1.364 121.795 120.300 0.218 0.000 2.436 106 Y HA 0.311 4.861 4.550 0.001 0.000 0.336 106 Y C 1.141 177.128 175.900 0.145 0.000 1.049 106 Y CA 1.264 59.436 58.100 0.120 0.000 1.294 106 Y CB 0.585 39.050 38.460 0.009 0.000 1.179 106 Y HN 0.520 nan 8.280 nan 0.000 0.520 107 S N 3.630 119.120 115.700 -0.349 0.000 3.443 107 S HA -0.262 4.208 4.470 -0.000 0.000 0.635 107 S C -0.939 173.723 174.600 0.103 0.000 2.555 107 S CA 0.843 58.887 58.200 -0.260 0.000 2.778 107 S CB -0.649 62.234 63.200 -0.529 0.000 0.331 107 S HN 0.878 nan 8.310 nan 0.000 1.765 108 Q N 0.222 120.071 119.800 0.082 0.000 2.340 108 Q HA 0.524 4.864 4.340 -0.000 0.000 0.268 108 Q C 0.645 176.723 176.000 0.131 0.000 1.031 108 Q CA -0.123 55.725 55.803 0.074 0.000 0.804 108 Q CB 1.567 30.287 28.738 -0.031 0.000 1.286 108 Q HN 1.760 nan 8.270 nan 0.000 0.448 109 G N 1.932 110.818 108.800 0.144 0.000 2.341 109 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.292 109 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.292 109 G C -0.593 174.443 174.900 0.226 0.000 1.021 109 G CA 0.393 45.588 45.100 0.160 0.000 0.905 109 G HN 0.622 nan 8.290 nan 0.000 0.508 110 Y N 1.102 121.493 120.300 0.151 0.000 2.486 110 Y HA 0.390 4.940 4.550 -0.000 0.000 0.348 110 Y C 0.662 176.651 175.900 0.147 0.000 1.000 110 Y CA -1.263 56.942 58.100 0.174 0.000 1.253 110 Y CB 0.467 39.086 38.460 0.266 0.000 1.140 110 Y HN 0.148 nan 8.280 nan 0.000 0.526 111 N N 5.727 124.280 118.700 -0.245 0.000 3.091 111 N HA 0.044 4.784 4.740 -0.000 0.000 0.301 111 N C -0.916 174.271 175.510 -0.538 0.000 1.325 111 N CA 0.152 53.084 53.050 -0.196 0.000 1.143 111 N CB -0.578 37.992 38.487 0.137 0.000 1.450 111 N HN 0.671 nan 8.380 nan 0.000 0.542 112 N N -0.454 117.877 118.700 -0.615 0.000 3.348 112 N HA 0.602 5.342 4.740 -0.000 0.000 0.233 112 N C -2.110 173.359 175.510 -0.069 0.000 1.440 112 N CA -0.575 52.199 53.050 -0.459 0.000 0.887 112 N CB 1.153 39.325 38.487 -0.525 0.000 1.410 112 N HN 0.053 nan 8.380 nan 0.000 0.502 113 A N 0.580 123.426 122.820 0.043 0.000 2.574 113 A HA 0.812 5.132 4.320 -0.000 0.000 0.297 113 A C -1.797 175.863 177.584 0.128 0.000 1.062 113 A CA -0.509 51.533 52.037 0.009 0.000 0.686 113 A CB 0.530 19.509 19.000 -0.035 0.000 1.285 113 A HN 0.980 nan 8.150 nan 0.000 0.403 114 F N -1.161 118.692 119.950 -0.162 0.000 2.744 114 F HA 0.684 5.211 4.527 -0.000 0.000 0.311 114 F C -1.422 174.341 175.800 -0.061 0.000 1.144 114 F CA -1.263 56.702 58.000 -0.059 0.000 0.938 114 F CB 0.977 39.939 39.000 -0.062 0.000 1.292 114 F HN 0.803 nan 8.300 nan 0.000 0.444 115 W N 5.507 126.818 121.300 0.019 0.000 2.335 115 W HA 0.301 4.961 4.660 0.000 0.000 0.307 115 W C -0.456 176.089 176.519 0.043 0.000 1.117 115 W CA -0.568 56.735 57.345 -0.071 0.000 1.228 115 W CB 1.696 31.136 29.460 -0.034 0.000 1.240 115 W HN 0.857 nan 8.180 nan 0.000 0.468 116 N N 4.196 122.566 118.700 -0.549 0.000 2.268 116 N HA 0.116 4.856 4.740 -0.000 0.000 0.204 116 N C 1.074 176.295 175.510 -0.481 0.000 1.124 116 N CA 0.588 53.467 53.050 -0.286 0.000 0.838 116 N CB 0.273 38.674 38.487 -0.144 0.000 0.994 116 N HN 0.783 nan 8.380 nan 0.000 0.489 117 G N -0.976 107.301 108.800 -0.871 0.000 2.254 117 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.225 117 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.225 117 G C 0.773 175.364 174.900 -0.515 0.000 1.003 117 G CA 0.366 45.212 45.100 -0.424 0.000 0.622 117 G HN 0.448 nan 8.290 nan 0.000 0.507 118 S N -0.063 115.039 115.700 -0.995 0.000 2.648 118 S HA 0.406 4.876 4.470 -0.000 0.000 0.270 118 S C 0.193 174.243 174.600 -0.916 0.000 1.082 118 S CA 0.845 58.655 58.200 -0.649 0.000 1.116 118 S CB 1.074 64.071 63.200 -0.338 0.000 1.040 118 S HN 1.121 nan 8.310 nan 0.000 0.572 119 E N -0.015 119.360 120.200 -1.376 0.000 2.437 119 E HA 0.490 4.840 4.350 -0.000 0.000 0.280 119 E C -1.410 174.824 176.600 -0.609 0.000 1.044 119 E CA -1.037 54.914 56.400 -0.748 0.000 0.826 119 E CB 0.580 30.058 29.700 -0.370 0.000 1.358 119 E HN -0.158 nan 8.360 nan 0.000 0.459 120 M N 1.371 120.893 119.600 -0.130 0.000 2.274 120 M HA 0.435 4.914 4.480 -0.000 0.000 0.344 120 M C -0.768 175.242 176.300 -0.483 0.000 1.161 120 M CA -0.838 54.343 55.300 -0.198 0.000 1.126 120 M CB 1.191 33.808 32.600 0.029 0.000 1.522 120 M HN 0.517 nan 8.290 nan 0.000 0.461 121 V N 4.268 123.647 119.914 -0.891 0.000 2.623 121 V HA 0.434 4.554 4.120 -0.000 0.000 0.304 121 V C -1.503 174.048 176.094 -0.905 0.000 1.054 121 V CA -0.785 60.941 62.300 -0.956 0.000 0.882 121 V CB 1.812 32.640 31.823 -1.659 0.000 1.002 121 V HN 0.708 nan 8.190 nan 0.000 0.424 122 Y N 1.996 122.187 120.300 -0.182 0.000 2.350 122 Y HA 0.727 5.277 4.550 -0.000 0.000 0.338 122 Y C 0.887 176.875 175.900 0.147 0.000 0.961 122 Y CA -0.526 57.562 58.100 -0.020 0.000 1.100 122 Y CB 2.127 40.578 38.460 -0.016 0.000 1.179 122 Y HN 0.759 nan 8.280 nan 0.000 0.454 123 G N 1.005 110.061 108.800 0.427 0.000 2.599 123 G HA2 0.095 4.055 3.960 -0.000 0.000 0.264 123 G HA3 0.095 4.055 3.960 -0.000 0.000 0.264 123 G C 0.111 175.191 174.900 0.300 0.000 1.200 123 G CA -0.470 44.929 45.100 0.499 0.000 0.896 123 G HN 0.707 nan 8.290 nan 0.000 0.536 124 D N -0.154 120.432 120.400 0.310 0.000 2.340 124 D HA 0.208 4.848 4.640 -0.000 0.000 0.220 124 D C 1.655 178.083 176.300 0.213 0.000 1.039 124 D CA 1.165 55.313 54.000 0.246 0.000 0.866 124 D CB 0.176 41.177 40.800 0.335 0.000 0.913 124 D HN 0.879 nan 8.370 nan 0.000 0.523 125 G N 2.349 111.272 108.800 0.206 0.000 2.888 125 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.441 125 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.441 125 G C 0.149 175.161 174.900 0.187 0.000 1.461 125 G CA 0.084 45.315 45.100 0.217 0.000 0.897 125 G HN 0.224 nan 8.290 nan 0.000 0.547 126 D N -0.715 119.784 120.400 0.164 0.000 2.340 126 D HA 0.402 5.042 4.640 -0.000 0.000 0.217 126 D C 1.842 178.192 176.300 0.083 0.000 1.081 126 D CA 1.034 55.100 54.000 0.110 0.000 0.842 126 D CB -0.131 40.722 40.800 0.088 0.000 0.934 126 D HN 2.166 nan 8.370 nan 0.000 0.511 127 G N 0.121 108.979 108.800 0.096 0.000 2.234 127 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.260 127 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.260 127 G C 0.898 175.807 174.900 0.016 0.000 0.987 127 G CA 0.670 45.807 45.100 0.063 0.000 0.625 127 G HN 0.488 nan 8.290 nan 0.000 0.532 128 Q N -1.301 118.496 119.800 -0.005 0.000 2.606 128 Q HA 0.107 4.447 4.340 -0.000 0.000 0.215 128 Q C 2.598 178.503 176.000 -0.159 0.000 0.908 128 Q CA 1.037 56.801 55.803 -0.064 0.000 0.908 128 Q CB 0.216 28.928 28.738 -0.044 0.000 1.120 128 Q HN 0.437 nan 8.270 nan 0.000 0.628 129 T N 0.202 114.667 114.554 -0.147 0.000 2.851 129 T HA 0.063 4.413 4.350 -0.000 0.000 0.262 129 T C -0.154 174.250 174.700 -0.492 0.000 1.043 129 T CA 0.981 62.880 62.100 -0.335 0.000 1.140 129 T CB 0.065 68.852 68.868 -0.134 0.000 0.872 129 T HN 0.002 nan 8.240 nan 0.000 0.446 130 F N 0.008 119.933 119.950 -0.041 0.000 2.601 130 F HA 0.544 5.071 4.527 -0.000 0.000 0.309 130 F C -0.128 175.691 175.800 0.031 0.000 1.089 130 F CA -1.985 56.028 58.000 0.022 0.000 0.940 130 F CB 1.471 40.512 39.000 0.069 0.000 1.273 130 F HN -0.036 nan 8.300 nan 0.000 0.450 131 I N -0.294 120.438 120.570 0.269 0.000 3.210 131 I HA 0.651 4.821 4.170 -0.000 0.000 0.316 131 I C -2.578 173.663 176.117 0.208 0.000 1.067 131 I CA -2.845 58.572 61.300 0.195 0.000 1.047 131 I CB 0.774 38.851 38.000 0.128 0.000 1.352 131 I HN 0.247 nan 8.210 nan 0.000 0.565 132 P HA 0.025 nan 4.420 nan 0.000 0.258 132 P C 0.229 177.577 177.300 0.080 0.000 1.172 132 P CA 0.302 63.461 63.100 0.099 0.000 0.762 132 P CB 0.385 32.109 31.700 0.039 0.000 0.764 133 L N 3.245 124.516 121.223 0.080 0.000 2.275 133 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 133 L C 2.210 179.125 176.870 0.074 0.000 1.119 133 L CA 1.850 56.738 54.840 0.080 0.000 0.790 133 L CB -0.918 41.158 42.059 0.027 0.000 0.919 133 L HN 0.377 nan 8.230 nan 0.000 0.443 134 S N -1.071 114.561 115.700 -0.114 0.000 2.507 134 S HA -0.060 4.410 4.470 -0.000 0.000 0.235 134 S C 2.027 176.609 174.600 -0.030 0.000 0.988 134 S CA 0.615 58.594 58.200 -0.368 0.000 0.944 134 S CB -0.815 61.880 63.200 -0.843 0.000 0.762 134 S HN 0.400 nan 8.310 nan 0.000 0.526 135 G N 1.114 109.933 108.800 0.032 0.000 2.559 135 G HA2 0.300 4.260 3.960 -0.000 0.000 0.216 135 G HA3 0.300 4.260 3.960 -0.000 0.000 0.216 135 G C 0.539 175.500 174.900 0.102 0.000 1.126 135 G CA 0.222 45.396 45.100 0.124 0.000 0.778 135 G HN 0.711 nan 8.290 nan 0.000 0.543 136 G N -0.108 108.706 108.800 0.023 0.000 2.377 136 G HA2 0.432 4.392 3.960 -0.000 0.000 0.316 136 G HA3 0.432 4.392 3.960 -0.000 0.000 0.316 136 G C 0.726 175.481 174.900 -0.242 0.000 1.115 136 G CA -0.684 44.368 45.100 -0.081 0.000 0.952 136 G HN 0.137 nan 8.290 nan 0.000 0.441 137 I N 2.034 122.262 120.570 -0.570 0.000 2.264 137 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 137 I C 2.393 178.366 176.117 -0.241 0.000 1.111 137 I CA 1.968 62.864 61.300 -0.675 0.000 1.382 137 I CB 0.201 37.712 38.000 -0.815 0.000 1.060 137 I HN 0.615 nan 8.210 nan 0.000 0.418 138 D N 0.281 120.577 120.400 -0.173 0.000 2.178 138 D HA -0.175 4.465 4.640 -0.000 0.000 0.201 138 D C 2.016 178.335 176.300 0.031 0.000 0.980 138 D CA 1.433 55.392 54.000 -0.068 0.000 0.842 138 D CB -0.976 39.777 40.800 -0.078 0.000 0.948 138 D HN 0.309 nan 8.370 nan 0.000 0.472 139 V N 0.569 120.501 119.914 0.029 0.000 2.307 139 V HA -0.204 3.916 4.120 -0.000 0.000 0.245 139 V C 2.823 179.043 176.094 0.209 0.000 1.045 139 V CA 1.305 63.664 62.300 0.098 0.000 1.024 139 V CB -0.454 31.426 31.823 0.094 0.000 0.651 139 V HN 0.142 nan 8.190 nan 0.000 0.449 140 V N 0.498 120.537 119.914 0.207 0.000 2.237 140 V HA -0.261 3.859 4.120 -0.000 0.000 0.245 140 V C 2.751 178.986 176.094 0.235 0.000 1.046 140 V CA 2.215 64.700 62.300 0.307 0.000 1.007 140 V CB -1.223 30.755 31.823 0.258 0.000 0.638 140 V HN 0.550 nan 8.190 nan 0.000 0.445 141 A N -0.775 122.137 122.820 0.153 0.000 1.933 141 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 141 A C 2.062 179.737 177.584 0.151 0.000 1.175 141 A CA 2.238 54.360 52.037 0.142 0.000 0.628 141 A CB -0.924 18.112 19.000 0.060 0.000 0.814 141 A HN 0.806 nan 8.150 nan 0.000 0.444 142 H N -0.277 118.825 119.070 0.054 0.000 2.289 142 H HA -0.164 4.391 4.556 -0.000 0.000 0.296 142 H C 1.987 177.305 175.328 -0.016 0.000 1.091 142 H CA 2.143 58.203 56.048 0.021 0.000 1.274 142 H CB 0.113 29.907 29.762 0.052 0.000 1.364 142 H HN 0.392 nan 8.280 nan 0.000 0.490 143 E N 0.398 120.785 120.200 0.312 0.000 2.107 143 E HA -0.107 4.243 4.350 -0.000 0.000 0.191 143 E C 2.605 179.256 176.600 0.085 0.000 0.982 143 E CA 0.753 57.340 56.400 0.311 0.000 0.809 143 E CB -0.221 29.647 29.700 0.279 0.000 0.756 143 E HN 0.551 nan 8.360 nan 0.000 0.459 144 L N 0.833 122.079 121.223 0.040 0.000 2.141 144 L HA -0.135 4.205 4.340 -0.000 0.000 0.209 144 L C 2.395 179.102 176.870 -0.272 0.000 1.094 144 L CA 1.194 55.954 54.840 -0.134 0.000 0.763 144 L CB -0.516 41.562 42.059 0.031 0.000 0.908 144 L HN 0.099 nan 8.230 nan 0.000 0.437 145 T N -2.125 112.340 114.554 -0.148 0.000 2.833 145 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 145 T C 1.769 176.293 174.700 -0.293 0.000 1.054 145 T CA 1.005 62.997 62.100 -0.180 0.000 1.135 145 T CB -0.325 68.530 68.868 -0.021 0.000 0.869 145 T HN 0.344 nan 8.240 nan 0.000 0.466 146 H N 1.115 120.033 119.070 -0.253 0.000 2.387 146 H HA 0.022 4.578 4.556 -0.000 0.000 0.299 146 H C 2.588 177.599 175.328 -0.529 0.000 1.099 146 H CA 1.413 57.290 56.048 -0.285 0.000 1.315 146 H CB -0.608 29.048 29.762 -0.176 0.000 1.380 146 H HN 0.427 nan 8.280 nan 0.000 0.513 147 A N 0.579 122.853 122.820 -0.909 0.000 1.902 147 A HA -0.107 4.213 4.320 -0.000 0.000 0.217 147 A C 2.881 180.248 177.584 -0.361 0.000 1.181 147 A CA 1.549 52.867 52.037 -1.199 0.000 0.623 147 A CB -0.846 16.835 19.000 -2.199 0.000 0.818 147 A HN 0.211 nan 8.150 nan 0.000 0.443 148 V N -0.136 119.581 119.914 -0.329 0.000 2.252 148 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 148 V C 2.754 178.794 176.094 -0.090 0.000 1.056 148 V CA 2.614 64.791 62.300 -0.205 0.000 1.022 148 V CB -1.433 30.153 31.823 -0.396 0.000 0.641 148 V HN 0.608 nan 8.190 nan 0.000 0.445 149 T N -0.424 114.074 114.554 -0.093 0.000 2.684 149 T HA -0.208 4.142 4.350 -0.000 0.000 0.267 149 T C 1.643 176.345 174.700 0.004 0.000 1.036 149 T CA 1.749 63.837 62.100 -0.020 0.000 1.148 149 T CB -0.466 68.424 68.868 0.036 0.000 0.863 149 T HN 0.481 nan 8.240 nan 0.000 0.436 150 D N 0.174 120.567 120.400 -0.011 0.000 2.182 150 D HA -0.075 4.565 4.640 -0.000 0.000 0.201 150 D C 1.368 177.611 176.300 -0.096 0.000 0.986 150 D CA 1.139 55.119 54.000 -0.034 0.000 0.847 150 D CB -0.280 40.505 40.800 -0.024 0.000 0.942 150 D HN 0.497 nan 8.370 nan 0.000 0.467 151 Y N -0.205 120.091 120.300 -0.008 0.000 2.490 151 Y HA 0.051 4.601 4.550 -0.000 0.000 0.281 151 Y C 1.993 177.873 175.900 -0.033 0.000 1.174 151 Y CA 0.670 58.773 58.100 0.006 0.000 1.295 151 Y CB 0.323 38.802 38.460 0.031 0.000 1.062 151 Y HN 0.040 nan 8.280 nan 0.000 0.522 152 T N -4.707 109.883 114.554 0.060 0.000 3.066 152 T HA 0.341 4.691 4.350 -0.000 0.000 0.176 152 T C 2.097 176.782 174.700 -0.025 0.000 0.826 152 T CA 0.391 62.484 62.100 -0.013 0.000 1.280 152 T CB -0.714 68.101 68.868 -0.088 0.000 2.214 152 T HN -0.101 nan 8.240 nan 0.000 0.399 153 A N 1.087 123.890 122.820 -0.029 0.000 1.933 153 A HA 0.413 4.733 4.320 -0.000 0.000 0.218 153 A C 2.184 179.772 177.584 0.007 0.000 1.175 153 A CA 1.769 53.800 52.037 -0.010 0.000 0.628 153 A CB -1.702 17.303 19.000 0.008 0.000 0.814 153 A HN 2.068 nan 8.150 nan 0.000 0.444 154 G N -1.215 107.593 108.800 0.014 0.000 2.221 154 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.265 154 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.265 154 G C 0.025 174.955 174.900 0.050 0.000 1.041 154 G CA 0.196 45.307 45.100 0.019 0.000 0.807 154 G HN 0.546 nan 8.290 nan 0.000 0.502 155 L N -0.011 121.258 121.223 0.077 0.000 2.700 155 L HA 0.069 4.409 4.340 -0.000 0.000 0.276 155 L C 1.514 178.463 176.870 0.133 0.000 1.200 155 L CA 0.063 54.967 54.840 0.107 0.000 0.951 155 L CB 0.198 42.340 42.059 0.138 0.000 1.226 155 L HN 0.234 nan 8.230 nan 0.000 0.489 156 I N 3.831 124.467 120.570 0.110 0.000 2.710 156 I HA -0.179 3.991 4.170 -0.000 0.000 0.286 156 I C 0.304 176.521 176.117 0.167 0.000 1.181 156 I CA 0.312 61.684 61.300 0.120 0.000 1.430 156 I CB 0.100 38.146 38.000 0.077 0.000 1.367 156 I HN 0.417 nan 8.210 nan 0.000 0.577 157 Y N 6.597 126.918 120.300 0.034 0.000 2.851 157 Y HA 0.260 4.810 4.550 -0.000 0.000 0.369 157 Y C 0.188 176.107 175.900 0.032 0.000 1.226 157 Y CA 0.097 58.215 58.100 0.030 0.000 1.949 157 Y CB -0.319 38.145 38.460 0.007 0.000 2.059 157 Y HN 0.557 nan 8.280 nan 0.000 0.420 158 Q N 1.953 121.707 119.800 -0.078 0.000 2.479 158 Q HA 0.308 4.648 4.340 -0.000 0.000 0.276 158 Q C -0.329 175.634 176.000 -0.061 0.000 0.989 158 Q CA -0.610 55.144 55.803 -0.082 0.000 0.864 158 Q CB 0.915 29.650 28.738 -0.005 0.000 1.444 158 Q HN 0.455 nan 8.270 nan 0.000 0.388 159 N N 1.097 119.760 118.700 -0.062 0.000 1.175 159 N HA -0.300 4.440 4.740 -0.000 0.000 0.114 159 N C 0.336 175.814 175.510 -0.054 0.000 0.804 159 N CA 1.624 54.639 53.050 -0.058 0.000 0.858 159 N CB -0.736 37.717 38.487 -0.056 0.000 1.032 159 N HN 0.840 nan 8.380 nan 0.000 0.617 160 E N 0.441 120.588 120.200 -0.088 0.000 2.072 160 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 160 E C 1.964 178.670 176.600 0.176 0.000 0.985 160 E CA 1.768 58.107 56.400 -0.102 0.000 0.801 160 E CB -0.166 29.367 29.700 -0.278 0.000 0.750 160 E HN 0.620 nan 8.360 nan 0.000 0.452 161 S N 0.225 115.994 115.700 0.116 0.000 2.382 161 S HA -0.106 4.364 4.470 -0.000 0.000 0.228 161 S C 2.197 176.883 174.600 0.143 0.000 1.027 161 S CA 1.077 59.366 58.200 0.148 0.000 0.991 161 S CB -0.666 62.595 63.200 0.101 0.000 0.823 161 S HN 0.304 nan 8.310 nan 0.000 0.469 162 G N 1.328 110.162 108.800 0.057 0.000 2.422 162 G HA2 0.111 4.071 3.960 -0.000 0.000 0.218 162 G HA3 0.111 4.071 3.960 -0.000 0.000 0.218 162 G C 1.626 176.506 174.900 -0.032 0.000 1.146 162 G CA 0.729 45.786 45.100 -0.072 0.000 0.769 162 G HN 0.787 nan 8.290 nan 0.000 0.547 163 A N 0.592 123.474 122.820 0.104 0.000 1.968 163 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 163 A C 2.351 180.089 177.584 0.257 0.000 1.169 163 A CA 0.929 53.092 52.037 0.211 0.000 0.638 163 A CB -0.251 18.991 19.000 0.404 0.000 0.812 163 A HN 0.365 nan 8.150 nan 0.000 0.446 164 I N 0.132 120.890 120.570 0.314 0.000 2.179 164 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 164 I C 2.508 178.744 176.117 0.198 0.000 1.088 164 I CA 1.459 62.890 61.300 0.218 0.000 1.357 164 I CB -0.480 37.656 38.000 0.226 0.000 1.051 164 I HN 0.379 nan 8.210 nan 0.000 0.409 165 N N 1.011 119.840 118.700 0.214 0.000 2.069 165 N HA -0.232 4.508 4.740 -0.000 0.000 0.191 165 N C 1.780 177.446 175.510 0.261 0.000 1.031 165 N CA 1.669 54.874 53.050 0.258 0.000 0.852 165 N CB -0.106 38.599 38.487 0.363 0.000 1.018 165 N HN 0.265 nan 8.380 nan 0.000 0.423 166 E N 0.679 121.040 120.200 0.269 0.000 2.058 166 E HA -0.123 4.227 4.350 -0.000 0.000 0.194 166 E C 1.916 178.601 176.600 0.141 0.000 0.997 166 E CA 1.135 57.675 56.400 0.233 0.000 0.801 166 E CB -0.570 29.216 29.700 0.144 0.000 0.746 166 E HN 0.470 nan 8.360 nan 0.000 0.450 167 A N 1.695 124.594 122.820 0.133 0.000 1.883 167 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 167 A C 2.263 179.886 177.584 0.065 0.000 1.186 167 A CA 1.252 53.347 52.037 0.096 0.000 0.624 167 A CB -0.585 18.461 19.000 0.077 0.000 0.822 167 A HN 0.165 nan 8.150 nan 0.000 0.444 168 I N 0.118 120.759 120.570 0.119 0.000 2.194 168 I HA -0.220 3.950 4.170 -0.000 0.000 0.246 168 I C 2.607 178.793 176.117 0.114 0.000 1.093 168 I CA 1.922 63.333 61.300 0.185 0.000 1.355 168 I CB -1.321 36.839 38.000 0.267 0.000 1.046 168 I HN 0.253 nan 8.210 nan 0.000 0.413 169 S N 0.412 116.041 115.700 -0.119 0.000 2.382 169 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 169 S C 1.551 176.032 174.600 -0.197 0.000 1.027 169 S CA 1.205 59.156 58.200 -0.414 0.000 0.991 169 S CB -0.180 62.229 63.200 -1.318 0.000 0.823 169 S HN 0.425 nan 8.310 nan 0.000 0.469 170 D N 1.254 121.650 120.400 -0.007 0.000 2.144 170 D HA 0.000 4.640 4.640 -0.000 0.000 0.200 170 D C 1.797 178.109 176.300 0.020 0.000 0.978 170 D CA 0.752 54.839 54.000 0.146 0.000 0.833 170 D CB -0.264 40.636 40.800 0.168 0.000 0.961 170 D HN 0.362 nan 8.370 nan 0.000 0.470 171 I N -0.152 120.370 120.570 -0.081 0.000 2.163 171 I HA -0.244 3.926 4.170 -0.000 0.000 0.240 171 I C 1.975 177.883 176.117 -0.348 0.000 1.081 171 I CA 0.879 62.021 61.300 -0.264 0.000 1.353 171 I CB -0.192 37.505 38.000 -0.506 0.000 1.054 171 I HN -0.113 nan 8.210 nan 0.000 0.407 172 F N 0.808 120.732 119.950 -0.043 0.000 2.325 172 F HA -0.010 4.517 4.527 -0.000 0.000 0.299 172 F C 2.469 178.163 175.800 -0.176 0.000 1.090 172 F CA 1.094 59.039 58.000 -0.092 0.000 1.392 172 F CB -1.251 37.779 39.000 0.051 0.000 1.053 172 F HN 0.003 nan 8.300 nan 0.000 0.521 173 G N -0.765 108.063 108.800 0.047 0.000 2.418 173 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.217 173 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.217 173 G C 1.765 176.612 174.900 -0.088 0.000 1.158 173 G CA 1.529 46.634 45.100 0.008 0.000 0.771 173 G HN 0.285 nan 8.290 nan 0.000 0.545 174 T N 1.306 115.794 114.554 -0.111 0.000 2.777 174 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 174 T C 2.441 177.054 174.700 -0.145 0.000 1.040 174 T CA 0.789 62.783 62.100 -0.177 0.000 1.141 174 T CB -0.194 68.539 68.868 -0.226 0.000 0.868 174 T HN 0.151 nan 8.240 nan 0.000 0.444 175 L N 0.832 121.935 121.223 -0.200 0.000 2.131 175 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 175 L C 2.598 179.288 176.870 -0.301 0.000 1.092 175 L CA 0.719 55.450 54.840 -0.182 0.000 0.759 175 L CB -0.717 41.241 42.059 -0.168 0.000 0.903 175 L HN 0.149 nan 8.230 nan 0.000 0.435 176 V N -0.124 119.507 119.914 -0.472 0.000 2.307 176 V HA -0.293 3.827 4.120 -0.000 0.000 0.245 176 V C 2.482 178.503 176.094 -0.122 0.000 1.045 176 V CA 1.941 63.990 62.300 -0.418 0.000 1.024 176 V CB -0.441 31.171 31.823 -0.352 0.000 0.651 176 V HN 0.488 nan 8.190 nan 0.000 0.449 177 E N -0.298 119.802 120.200 -0.166 0.000 2.097 177 E HA -0.265 4.085 4.350 -0.000 0.000 0.196 177 E C 2.064 178.531 176.600 -0.223 0.000 1.000 177 E CA 1.886 58.153 56.400 -0.221 0.000 0.804 177 E CB -0.194 29.311 29.700 -0.326 0.000 0.740 177 E HN 0.585 nan 8.360 nan 0.000 0.454 178 F N -0.632 119.220 119.950 -0.163 0.000 2.146 178 F HA -0.157 4.370 4.527 -0.000 0.000 0.298 178 F C 2.237 178.032 175.800 -0.009 0.000 1.096 178 F CA 1.373 59.306 58.000 -0.113 0.000 1.275 178 F CB -0.637 38.267 39.000 -0.159 0.000 1.008 178 F HN 0.164 nan 8.300 nan 0.000 0.480 179 Y N 0.639 120.985 120.300 0.078 0.000 2.128 179 Y HA -0.265 4.284 4.550 -0.000 0.000 0.284 179 Y C 2.349 178.281 175.900 0.054 0.000 1.154 179 Y CA 1.468 59.619 58.100 0.085 0.000 1.149 179 Y CB -0.717 37.819 38.460 0.127 0.000 0.976 179 Y HN -0.015 nan 8.280 nan 0.000 0.505 180 A N -0.073 122.789 122.820 0.070 0.000 2.014 180 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 180 A C 1.331 178.889 177.584 -0.044 0.000 1.163 180 A CA 1.169 53.205 52.037 -0.001 0.000 0.652 180 A CB -0.641 18.404 19.000 0.076 0.000 0.808 180 A HN 0.692 nan 8.150 nan 0.000 0.449 181 N N -1.632 117.033 118.700 -0.058 0.000 2.776 181 N HA -0.136 4.604 4.740 -0.000 0.000 0.249 181 N C -0.808 174.658 175.510 -0.073 0.000 1.111 181 N CA 1.074 54.086 53.050 -0.064 0.000 0.711 181 N CB -1.432 37.034 38.487 -0.036 0.000 1.065 181 N HN 0.580 nan 8.380 nan 0.000 0.556 182 K N 1.024 121.370 120.400 -0.090 0.000 2.316 182 K HA 0.240 4.559 4.320 -0.000 0.000 0.267 182 K C -0.011 176.513 176.600 -0.127 0.000 1.025 182 K CA -0.725 55.517 56.287 -0.074 0.000 0.896 182 K CB 0.649 33.132 32.500 -0.029 0.000 1.124 182 K HN 0.217 nan 8.250 nan 0.000 0.451 183 N N 2.212 120.844 118.700 -0.113 0.000 2.686 183 N HA -0.140 4.600 4.740 -0.000 0.000 0.261 183 N C -2.451 172.912 175.510 -0.245 0.000 1.001 183 N CA 0.528 53.499 53.050 -0.132 0.000 0.764 183 N CB -1.119 37.316 38.487 -0.087 0.000 0.898 183 N HN 0.474 nan 8.380 nan 0.000 0.544 184 P HA 0.290 nan 4.420 nan 0.000 0.274 184 P C -0.052 176.827 177.300 -0.702 0.000 1.237 184 P CA 0.250 62.864 63.100 -0.811 0.000 0.793 184 P CB 0.887 31.700 31.700 -1.478 0.000 0.977 185 D N -1.084 118.883 120.400 -0.722 0.000 2.779 185 D HA 0.232 4.872 4.640 -0.000 0.000 0.331 185 D C -1.146 175.025 176.300 -0.216 0.000 1.331 185 D CA -0.589 53.270 54.000 -0.234 0.000 0.866 185 D CB -0.207 40.557 40.800 -0.060 0.000 1.409 185 D HN 0.254 nan 8.370 nan 0.000 0.486 186 W N 0.223 121.610 121.300 0.144 0.000 3.067 186 W HA 0.315 4.975 4.660 -0.000 0.000 0.417 186 W C -0.102 176.452 176.519 0.059 0.000 1.029 186 W CA -0.382 57.058 57.345 0.158 0.000 1.992 186 W CB 0.606 30.188 29.460 0.203 0.000 1.122 186 W HN 0.088 nan 8.180 nan 0.000 0.681 187 E N 0.825 121.119 120.200 0.156 0.000 2.232 187 E HA 0.390 4.739 4.350 -0.000 0.000 0.264 187 E C -0.212 176.400 176.600 0.021 0.000 0.973 187 E CA -0.837 55.623 56.400 0.100 0.000 0.849 187 E CB 2.261 32.016 29.700 0.092 0.000 1.198 187 E HN -0.214 nan 8.360 nan 0.000 0.407 188 I N 0.657 121.219 120.570 -0.013 0.000 2.355 188 I HA 0.270 4.440 4.170 -0.000 0.000 0.288 188 I C 1.059 177.118 176.117 -0.096 0.000 0.999 188 I CA -0.201 61.073 61.300 -0.044 0.000 1.163 188 I CB 0.237 38.223 38.000 -0.024 0.000 1.316 188 I HN 0.866 nan 8.210 nan 0.000 0.454 189 G N 5.358 114.128 108.800 -0.049 0.000 2.141 189 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.242 189 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.242 189 G C 0.933 175.859 174.900 0.043 0.000 0.982 189 G CA 0.406 45.514 45.100 0.013 0.000 0.662 189 G HN 0.707 nan 8.290 nan 0.000 0.527 190 E N 1.010 121.212 120.200 0.003 0.000 2.153 190 E HA -0.132 4.217 4.350 -0.000 0.000 0.194 190 E C 1.319 177.957 176.600 0.065 0.000 0.988 190 E CA 1.584 58.010 56.400 0.042 0.000 0.811 190 E CB -0.416 29.298 29.700 0.023 0.000 0.746 190 E HN 0.422 nan 8.360 nan 0.000 0.466 191 D N 0.929 121.354 120.400 0.042 0.000 2.269 191 D HA -0.073 4.567 4.640 -0.000 0.000 0.208 191 D C 1.901 178.252 176.300 0.086 0.000 0.963 191 D CA 1.672 55.698 54.000 0.042 0.000 0.864 191 D CB 0.385 41.190 40.800 0.008 0.000 0.936 191 D HN 0.361 nan 8.370 nan 0.000 0.505 192 V N -2.909 117.095 119.914 0.150 0.000 3.556 192 V HA 0.220 4.340 4.120 -0.000 0.000 0.287 192 V C 0.241 176.494 176.094 0.264 0.000 1.422 192 V CA -0.647 61.790 62.300 0.228 0.000 1.038 192 V CB -0.703 31.297 31.823 0.295 0.000 0.850 192 V HN -0.125 nan 8.190 nan 0.000 0.437 193 Y N 3.685 123.959 120.300 -0.042 0.000 2.304 193 Y HA 0.459 5.009 4.550 -0.000 0.000 0.328 193 Y C 1.221 176.971 175.900 -0.249 0.000 1.123 193 Y CA 0.234 58.121 58.100 -0.355 0.000 1.218 193 Y CB 0.703 38.958 38.460 -0.342 0.000 1.207 193 Y HN 0.596 nan 8.280 nan 0.000 0.495 194 T N 5.094 119.179 114.554 -0.781 0.000 2.898 194 T HA -0.128 4.222 4.350 -0.000 0.000 0.464 194 T C -1.916 172.633 174.700 -0.250 0.000 0.778 194 T CA 0.073 61.829 62.100 -0.573 0.000 2.398 194 T CB -1.109 67.332 68.868 -0.711 0.000 1.647 194 T HN 0.656 nan 8.240 nan 0.000 0.549 195 P HA -0.020 nan 4.420 nan 0.000 0.221 195 P C 1.707 178.969 177.300 -0.063 0.000 1.145 195 P CA 1.476 64.534 63.100 -0.070 0.000 0.795 195 P CB -0.475 31.206 31.700 -0.031 0.000 0.775 196 G N -0.933 107.816 108.800 -0.086 0.000 2.813 196 G HA2 0.121 4.081 3.960 -0.000 0.000 0.209 196 G HA3 0.121 4.081 3.960 -0.000 0.000 0.209 196 G C 0.596 175.462 174.900 -0.056 0.000 1.150 196 G CA -0.016 45.047 45.100 -0.062 0.000 0.785 196 G HN 0.256 nan 8.290 nan 0.000 0.535 197 I N 0.898 121.425 120.570 -0.071 0.000 2.410 197 I HA 0.240 4.410 4.170 -0.000 0.000 0.286 197 I C -0.268 175.840 176.117 -0.015 0.000 1.009 197 I CA -0.561 60.712 61.300 -0.045 0.000 1.111 197 I CB 2.183 40.145 38.000 -0.062 0.000 1.262 197 I HN -0.200 nan 8.210 nan 0.000 0.443 198 S N 3.623 119.325 115.700 0.003 0.000 2.564 198 S HA 0.374 4.844 4.470 -0.000 0.000 0.278 198 S C 1.093 175.717 174.600 0.041 0.000 1.333 198 S CA 0.830 59.041 58.200 0.018 0.000 1.048 198 S CB 1.013 64.221 63.200 0.014 0.000 0.900 198 S HN 1.099 nan 8.310 nan 0.000 0.505 199 G N 2.640 111.472 108.800 0.052 0.000 2.184 199 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.264 199 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.264 199 G C -0.204 174.769 174.900 0.121 0.000 0.975 199 G CA 0.364 45.507 45.100 0.070 0.000 0.642 199 G HN 0.801 nan 8.290 nan 0.000 0.536 200 D N 0.143 120.636 120.400 0.156 0.000 2.385 200 D HA 0.793 5.433 4.640 -0.000 0.000 0.254 200 D C 0.472 176.890 176.300 0.196 0.000 1.053 200 D CA 0.116 54.273 54.000 0.262 0.000 0.992 200 D CB 1.519 42.502 40.800 0.305 0.000 1.145 200 D HN 0.964 nan 8.370 nan 0.000 0.523 201 S N -0.970 114.716 115.700 -0.023 0.000 2.727 201 S HA 0.283 4.753 4.470 -0.000 0.000 0.278 201 S C 0.276 174.159 174.600 -1.194 0.000 1.186 201 S CA -0.773 57.166 58.200 -0.435 0.000 0.836 201 S CB 0.688 63.761 63.200 -0.212 0.000 1.186 201 S HN 0.238 nan 8.310 nan 0.000 0.499 202 L N 0.645 121.218 121.223 -1.082 0.000 2.131 202 L HA 0.456 4.796 4.340 -0.000 0.000 0.206 202 L C 0.980 177.392 176.870 -0.764 0.000 1.087 202 L CA 1.616 55.873 54.840 -0.970 0.000 0.767 202 L CB -0.760 40.978 42.059 -0.534 0.000 0.917 202 L HN 0.691 nan 8.230 nan 0.000 0.441 203 R N -2.137 118.061 120.500 -0.504 0.000 2.680 203 R HA 0.407 4.747 4.340 -0.000 0.000 0.269 203 R C -1.197 175.168 176.300 0.108 0.000 1.026 203 R CA -0.422 55.611 56.100 -0.113 0.000 0.889 203 R CB 2.021 32.317 30.300 -0.007 0.000 1.241 203 R HN -0.084 nan 8.270 nan 0.000 0.463 204 S N 1.609 117.476 115.700 0.278 0.000 2.502 204 S HA 0.352 4.822 4.470 -0.000 0.000 0.304 204 S C 0.651 175.311 174.600 0.101 0.000 1.097 204 S CA -0.606 57.714 58.200 0.199 0.000 1.045 204 S CB 1.351 64.654 63.200 0.172 0.000 1.019 204 S HN 0.657 nan 8.310 nan 0.000 0.481 205 M N 2.890 122.554 119.600 0.106 0.000 2.357 205 M HA 0.005 4.485 4.480 -0.000 0.000 0.266 205 M C 2.232 178.417 176.300 -0.192 0.000 1.095 205 M CA 1.008 56.351 55.300 0.071 0.000 1.156 205 M CB -0.318 32.456 32.600 0.291 0.000 1.365 205 M HN 0.809 nan 8.290 nan 0.000 0.447 206 S N -0.791 114.666 115.700 -0.404 0.000 2.428 206 S HA -0.081 4.389 4.470 -0.000 0.000 0.230 206 S C 0.651 174.871 174.600 -0.634 0.000 1.014 206 S CA 0.967 58.492 58.200 -1.124 0.000 0.957 206 S CB -0.064 62.444 63.200 -1.154 0.000 0.784 206 S HN 0.395 nan 8.310 nan 0.000 0.499 207 D N 0.911 121.125 120.400 -0.310 0.000 2.714 207 D HA 0.398 5.038 4.640 -0.000 0.000 0.264 207 D C -2.504 173.737 176.300 -0.098 0.000 1.231 207 D CA -2.072 51.810 54.000 -0.197 0.000 0.802 207 D CB 1.259 41.947 40.800 -0.187 0.000 1.319 207 D HN -0.077 nan 8.370 nan 0.000 0.528 208 P HA -0.120 nan 4.420 nan 0.000 0.217 208 P C 1.227 178.553 177.300 0.044 0.000 1.148 208 P CA 1.279 64.404 63.100 0.042 0.000 0.828 208 P CB 0.305 32.044 31.700 0.065 0.000 0.783 209 A N -0.243 122.586 122.820 0.015 0.000 2.070 209 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 209 A C 2.223 179.764 177.584 -0.071 0.000 1.159 209 A CA 1.477 53.520 52.037 0.011 0.000 0.656 209 A CB -1.166 17.852 19.000 0.031 0.000 0.800 209 A HN 0.123 nan 8.150 nan 0.000 0.453 210 K N -1.375 118.916 120.400 -0.181 0.000 2.107 210 K HA -0.224 4.096 4.320 -0.000 0.000 0.211 210 K C 0.384 176.665 176.600 -0.532 0.000 1.049 210 K CA 2.027 58.061 56.287 -0.421 0.000 0.927 210 K CB -0.269 31.846 32.500 -0.642 0.000 0.714 210 K HN 0.601 nan 8.250 nan 0.000 0.452 211 Y N -0.933 119.367 120.300 0.001 0.000 2.681 211 Y HA 0.290 4.840 4.550 -0.000 0.000 0.267 211 Y C 0.974 176.879 175.900 0.009 0.000 1.166 211 Y CA -0.026 58.075 58.100 0.001 0.000 1.209 211 Y CB 1.065 39.515 38.460 -0.016 0.000 1.161 211 Y HN 0.287 nan 8.280 nan 0.000 0.534 212 G N -0.233 108.620 108.800 0.087 0.000 2.141 212 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.242 212 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.242 212 G C -0.322 174.628 174.900 0.084 0.000 0.982 212 G CA -0.053 45.092 45.100 0.074 0.000 0.662 212 G HN 0.276 nan 8.290 nan 0.000 0.527 213 D N 1.493 121.955 120.400 0.104 0.000 2.225 213 D HA 0.458 5.098 4.640 -0.000 0.000 0.249 213 D C -2.008 174.366 176.300 0.124 0.000 1.052 213 D CA -1.162 52.905 54.000 0.112 0.000 0.909 213 D CB 1.651 42.528 40.800 0.127 0.000 1.186 213 D HN 0.157 nan 8.370 nan 0.000 0.431 214 P HA 0.078 nan 4.420 nan 0.000 0.271 214 P C -0.198 177.225 177.300 0.204 0.000 1.216 214 P CA -0.169 63.036 63.100 0.175 0.000 0.776 214 P CB 0.785 32.588 31.700 0.173 0.000 0.881 215 D N -0.624 119.941 120.400 0.276 0.000 2.535 215 D HA 0.105 4.744 4.640 -0.000 0.000 0.229 215 D C 0.039 176.658 176.300 0.531 0.000 1.238 215 D CA 0.052 54.253 54.000 0.335 0.000 0.824 215 D CB -0.265 40.738 40.800 0.339 0.000 1.045 215 D HN 0.419 nan 8.370 nan 0.000 0.500 216 H N -0.780 118.463 119.070 0.288 0.000 3.085 216 H HA 0.054 4.609 4.556 -0.000 0.000 0.356 216 H C -0.753 174.697 175.328 0.204 0.000 1.178 216 H CA -0.572 55.603 56.048 0.213 0.000 1.214 216 H CB 1.258 30.985 29.762 -0.058 0.000 1.881 216 H HN -0.169 nan 8.280 nan 0.000 0.538 217 Y N 3.160 123.333 120.300 -0.212 0.000 2.256 217 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 217 Y C 2.472 178.426 175.900 0.090 0.000 1.155 217 Y CA 2.584 60.683 58.100 -0.002 0.000 1.203 217 Y CB 0.107 38.538 38.460 -0.048 0.000 0.980 217 Y HN 0.584 nan 8.280 nan 0.000 0.530 218 S N -0.793 115.087 115.700 0.300 0.000 2.474 218 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 218 S C 1.384 176.016 174.600 0.054 0.000 0.997 218 S CA 0.997 59.297 58.200 0.167 0.000 0.949 218 S CB -0.369 62.950 63.200 0.198 0.000 0.766 218 S HN 0.514 nan 8.310 nan 0.000 0.517 219 K N 1.602 122.055 120.400 0.088 0.000 2.410 219 K HA 0.140 4.460 4.320 -0.000 0.000 0.200 219 K C 0.439 177.058 176.600 0.033 0.000 1.023 219 K CA -0.361 55.964 56.287 0.064 0.000 1.149 219 K CB 0.196 32.769 32.500 0.122 0.000 0.859 219 K HN 0.567 nan 8.250 nan 0.000 0.514 220 R N 0.728 121.180 120.500 -0.080 0.000 2.698 220 R HA -0.046 4.294 4.340 -0.000 0.000 0.266 220 R C -0.617 175.669 176.300 -0.024 0.000 1.026 220 R CA -0.228 55.811 56.100 -0.101 0.000 1.102 220 R CB 0.067 30.138 30.300 -0.382 0.000 0.978 220 R HN -0.027 nan 8.270 nan 0.000 0.436 221 Y N 2.591 122.849 120.300 -0.069 0.000 2.359 221 Y HA 0.087 4.637 4.550 -0.000 0.000 0.334 221 Y C 0.636 176.488 175.900 -0.081 0.000 1.058 221 Y CA 0.399 58.470 58.100 -0.049 0.000 1.244 221 Y CB 1.249 39.703 38.460 -0.009 0.000 1.187 221 Y HN 0.845 nan 8.280 nan 0.000 0.510 222 T N 1.567 115.710 114.554 -0.684 0.000 3.084 222 T HA 0.399 4.749 4.350 -0.000 0.000 0.270 222 T C 0.777 175.092 174.700 -0.642 0.000 1.008 222 T CA 0.095 61.881 62.100 -0.523 0.000 0.900 222 T CB -0.350 68.335 68.868 -0.306 0.000 1.084 222 T HN 0.741 nan 8.240 nan 0.000 0.538 223 G N 1.420 109.459 108.800 -1.268 0.000 2.508 223 G HA2 0.400 4.359 3.960 -0.000 0.000 0.278 223 G HA3 0.400 4.359 3.960 -0.000 0.000 0.278 223 G C 1.016 175.758 174.900 -0.262 0.000 1.389 223 G CA 0.267 44.940 45.100 -0.712 0.000 1.050 223 G HN 0.355 nan 8.290 nan 0.000 0.522 224 T N -2.964 111.611 114.554 0.034 0.000 3.014 224 T HA 0.181 4.531 4.350 -0.000 0.000 0.250 224 T C 1.003 175.810 174.700 0.179 0.000 1.060 224 T CA 0.127 62.282 62.100 0.092 0.000 1.040 224 T CB -0.071 68.825 68.868 0.046 0.000 0.971 224 T HN 0.469 nan 8.240 nan 0.000 0.497 225 Q N 1.607 121.573 119.800 0.277 0.000 2.479 225 Q HA 0.177 4.517 4.340 -0.000 0.000 0.267 225 Q C 0.020 176.102 176.000 0.137 0.000 1.071 225 Q CA 0.502 56.404 55.803 0.166 0.000 0.935 225 Q CB 0.094 28.887 28.738 0.091 0.000 1.295 225 Q HN 0.386 nan 8.270 nan 0.000 0.476 226 D N 1.273 121.722 120.400 0.081 0.000 2.708 226 D HA -0.248 4.392 4.640 -0.000 0.000 0.236 226 D C -1.116 175.233 176.300 0.080 0.000 1.146 226 D CA 1.141 55.199 54.000 0.095 0.000 0.662 226 D CB -1.720 39.120 40.800 0.067 0.000 1.059 226 D HN 0.875 nan 8.370 nan 0.000 0.428 227 N N -0.936 117.807 118.700 0.071 0.000 2.714 227 N HA -0.168 4.572 4.740 -0.000 0.000 0.252 227 N C 0.856 176.377 175.510 0.018 0.000 1.014 227 N CA 1.387 54.453 53.050 0.027 0.000 0.735 227 N CB -1.178 37.289 38.487 -0.034 0.000 0.924 227 N HN 0.887 nan 8.380 nan 0.000 0.540 228 G N -1.537 107.322 108.800 0.098 0.000 2.176 228 G HA2 0.059 4.019 3.960 -0.000 0.000 0.252 228 G HA3 0.059 4.019 3.960 -0.000 0.000 0.252 228 G C 0.834 175.856 174.900 0.205 0.000 1.024 228 G CA 0.588 45.761 45.100 0.121 0.000 0.755 228 G HN 1.615 nan 8.290 nan 0.000 0.507 229 G N -2.339 106.600 108.800 0.230 0.000 2.171 229 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.238 229 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.238 229 G C 1.685 176.633 174.900 0.079 0.000 1.039 229 G CA 1.409 46.620 45.100 0.185 0.000 0.759 229 G HN 2.152 nan 8.290 nan 0.000 0.501 230 V N -3.246 116.645 119.914 -0.038 0.000 2.469 230 V HA -0.123 3.997 4.120 -0.000 0.000 0.251 230 V C 1.966 177.974 176.094 -0.143 0.000 1.064 230 V CA 2.611 64.802 62.300 -0.182 0.000 1.066 230 V CB -0.670 30.812 31.823 -0.568 0.000 0.667 230 V HN 0.531 nan 8.190 nan 0.000 0.461 231 H N -1.000 118.099 119.070 0.047 0.000 2.539 231 H HA 0.439 4.995 4.556 -0.000 0.000 0.269 231 H C 1.742 177.112 175.328 0.070 0.000 0.980 231 H CA 0.921 57.022 56.048 0.088 0.000 1.152 231 H CB 0.297 30.104 29.762 0.075 0.000 1.407 231 H HN 0.437 nan 8.280 nan 0.000 0.564 232 I N -0.396 120.261 120.570 0.144 0.000 2.900 232 I HA -0.090 4.080 4.170 -0.000 0.000 0.251 232 I C 1.443 177.652 176.117 0.154 0.000 1.102 232 I CA 0.192 61.555 61.300 0.105 0.000 1.457 232 I CB 0.145 38.142 38.000 -0.006 0.000 1.285 232 I HN 0.112 nan 8.210 nan 0.000 0.459 233 N N 1.108 119.920 118.700 0.187 0.000 2.453 233 N HA -0.121 4.619 4.740 -0.000 0.000 0.183 233 N C 1.895 177.613 175.510 0.346 0.000 1.041 233 N CA 1.438 54.651 53.050 0.271 0.000 0.900 233 N CB -0.334 38.304 38.487 0.251 0.000 0.961 233 N HN 0.368 nan 8.380 nan 0.000 0.443 234 S N -0.323 115.526 115.700 0.249 0.000 2.440 234 S HA -0.098 4.372 4.470 -0.000 0.000 0.238 234 S C 2.154 176.838 174.600 0.140 0.000 1.010 234 S CA 1.109 59.424 58.200 0.191 0.000 0.972 234 S CB -0.980 62.317 63.200 0.161 0.000 0.774 234 S HN 0.344 nan 8.310 nan 0.000 0.501 235 G N 2.073 110.966 108.800 0.154 0.000 2.469 235 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 235 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 235 G C 1.315 176.273 174.900 0.097 0.000 1.136 235 G CA 1.117 46.290 45.100 0.121 0.000 0.759 235 G HN 0.603 nan 8.290 nan 0.000 0.562 236 I N 0.631 121.288 120.570 0.144 0.000 2.179 236 I HA -0.126 4.044 4.170 -0.000 0.000 0.242 236 I C 2.453 178.551 176.117 -0.032 0.000 1.088 236 I CA 0.662 62.040 61.300 0.130 0.000 1.357 236 I CB -0.082 38.116 38.000 0.329 0.000 1.051 236 I HN 0.079 nan 8.210 nan 0.000 0.409 237 I N 0.436 120.937 120.570 -0.116 0.000 2.406 237 I HA -0.168 4.002 4.170 -0.000 0.000 0.249 237 I C 2.134 178.186 176.117 -0.109 0.000 1.122 237 I CA 1.212 62.409 61.300 -0.172 0.000 1.431 237 I CB -1.655 36.228 38.000 -0.195 0.000 1.087 237 I HN 0.271 nan 8.210 nan 0.000 0.424 238 N N 1.617 120.290 118.700 -0.044 0.000 2.061 238 N HA -0.237 4.503 4.740 -0.000 0.000 0.193 238 N C 1.835 177.310 175.510 -0.059 0.000 1.030 238 N CA 1.368 54.403 53.050 -0.025 0.000 0.856 238 N CB -0.352 38.161 38.487 0.044 0.000 1.023 238 N HN 0.268 nan 8.380 nan 0.000 0.424 239 K N 1.098 121.449 120.400 -0.081 0.000 2.057 239 K HA 0.039 4.359 4.320 -0.000 0.000 0.207 239 K C 1.808 178.301 176.600 -0.179 0.000 1.049 239 K CA 1.382 57.582 56.287 -0.145 0.000 0.931 239 K CB -0.599 31.787 32.500 -0.191 0.000 0.714 239 K HN 0.128 nan 8.250 nan 0.000 0.440 240 A N 0.478 123.156 122.820 -0.237 0.000 1.908 240 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 240 A C 2.376 179.766 177.584 -0.323 0.000 1.181 240 A CA 2.144 53.955 52.037 -0.376 0.000 0.627 240 A CB -1.086 17.465 19.000 -0.748 0.000 0.818 240 A HN 0.449 nan 8.150 nan 0.000 0.445 241 A N -1.636 121.012 122.820 -0.287 0.000 1.898 241 A HA -0.063 4.257 4.320 -0.000 0.000 0.216 241 A C 2.122 179.528 177.584 -0.296 0.000 1.181 241 A CA 1.553 53.380 52.037 -0.350 0.000 0.620 241 A CB -0.823 17.870 19.000 -0.511 0.000 0.819 241 A HN 0.744 nan 8.150 nan 0.000 0.442 242 Y N 0.688 120.749 120.300 -0.399 0.000 2.128 242 Y HA -0.221 4.329 4.550 -0.000 0.000 0.284 242 Y C 1.921 177.491 175.900 -0.550 0.000 1.154 242 Y CA 2.030 59.720 58.100 -0.684 0.000 1.149 242 Y CB -0.301 37.787 38.460 -0.620 0.000 0.976 242 Y HN 0.225 nan 8.280 nan 0.000 0.505 243 L N -0.415 120.592 121.223 -0.359 0.000 2.046 243 L HA -0.229 4.110 4.340 -0.000 0.000 0.208 243 L C 2.435 179.106 176.870 -0.333 0.000 1.077 243 L CA 1.505 56.145 54.840 -0.334 0.000 0.747 243 L CB -0.573 41.382 42.059 -0.173 0.000 0.896 243 L HN 0.275 nan 8.230 nan 0.000 0.432 244 I N -1.023 119.387 120.570 -0.265 0.000 2.226 244 I HA -0.315 3.855 4.170 -0.000 0.000 0.245 244 I C 2.822 178.810 176.117 -0.215 0.000 1.100 244 I CA 1.427 62.626 61.300 -0.168 0.000 1.374 244 I CB -0.293 37.679 38.000 -0.045 0.000 1.057 244 I HN 0.211 nan 8.210 nan 0.000 0.413 245 S N -0.122 115.387 115.700 -0.318 0.000 2.357 245 S HA -0.133 4.337 4.470 -0.000 0.000 0.221 245 S C 1.961 176.331 174.600 -0.383 0.000 1.031 245 S CA 1.136 59.161 58.200 -0.292 0.000 0.982 245 S CB 0.058 63.124 63.200 -0.223 0.000 0.853 245 S HN 0.364 nan 8.310 nan 0.000 0.458 246 Q N 0.114 119.515 119.800 -0.664 0.000 2.392 246 Q HA 0.327 4.667 4.340 -0.000 0.000 0.219 246 Q C 1.231 176.964 176.000 -0.444 0.000 0.895 246 Q CA 0.649 56.063 55.803 -0.648 0.000 0.929 246 Q CB 0.082 28.133 28.738 -1.145 0.000 1.077 246 Q HN 0.609 nan 8.270 nan 0.000 0.532 247 G N -0.016 108.543 108.800 -0.403 0.000 2.795 247 G HA2 0.167 4.127 3.960 -0.000 0.000 0.664 247 G HA3 0.167 4.127 3.960 -0.000 0.000 0.664 247 G C 0.026 174.814 174.900 -0.187 0.000 1.381 247 G CA -0.050 44.910 45.100 -0.234 0.000 0.853 247 G HN 0.739 nan 8.290 nan 0.000 0.545 248 G N -2.267 106.480 108.800 -0.088 0.000 2.359 248 G HA2 0.633 4.592 3.960 -0.000 0.000 0.314 248 G HA3 0.633 4.592 3.960 -0.000 0.000 0.314 248 G C -0.696 174.209 174.900 0.010 0.000 1.364 248 G CA 0.512 45.596 45.100 -0.026 0.000 0.978 248 G HN 1.803 nan 8.290 nan 0.000 0.615 249 T N 0.278 114.851 114.554 0.032 0.000 2.779 249 T HA 0.621 4.971 4.350 -0.000 0.000 0.280 249 T C -0.849 173.911 174.700 0.101 0.000 0.987 249 T CA -0.208 61.925 62.100 0.055 0.000 0.966 249 T CB 1.323 70.204 68.868 0.023 0.000 0.933 249 T HN 0.849 nan 8.240 nan 0.000 0.442 250 H N 1.792 120.869 119.070 0.011 0.000 2.744 250 H HA 0.331 4.887 4.556 -0.000 0.000 0.339 250 H C -0.786 174.615 175.328 0.120 0.000 1.004 250 H CA -1.032 55.018 56.048 0.004 0.000 1.257 250 H CB 0.203 30.002 29.762 0.061 0.000 1.552 250 H HN 0.679 nan 8.280 nan 0.000 0.522 251 Y N 3.428 123.536 120.300 -0.320 0.000 3.054 251 Y HA -0.270 4.280 4.550 -0.000 0.000 0.210 251 Y C 1.695 177.538 175.900 -0.095 0.000 1.212 251 Y CA 1.728 59.688 58.100 -0.234 0.000 1.118 251 Y CB -1.512 36.757 38.460 -0.319 0.000 1.292 251 Y HN 1.121 nan 8.280 nan 0.000 0.533 252 G N -2.341 106.481 108.800 0.037 0.000 2.205 252 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.261 252 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.261 252 G C -0.068 174.866 174.900 0.056 0.000 0.980 252 G CA -0.034 45.090 45.100 0.041 0.000 0.632 252 G HN 0.624 nan 8.290 nan 0.000 0.533 253 V N 1.732 121.697 119.914 0.086 0.000 2.370 253 V HA 0.632 4.751 4.120 -0.000 0.000 0.279 253 V C 0.532 176.673 176.094 0.078 0.000 1.029 253 V CA -0.197 62.155 62.300 0.087 0.000 0.870 253 V CB 1.643 33.538 31.823 0.119 0.000 0.984 253 V HN 0.301 nan 8.190 nan 0.000 0.451 254 S N 3.843 119.572 115.700 0.048 0.000 2.525 254 S HA 0.657 5.127 4.470 -0.000 0.000 0.278 254 S C -0.304 174.307 174.600 0.019 0.000 1.234 254 S CA -0.483 57.734 58.200 0.029 0.000 1.058 254 S CB 1.539 64.748 63.200 0.014 0.000 0.983 254 S HN 0.494 nan 8.310 nan 0.000 0.495 255 V N 3.523 123.436 119.914 -0.001 0.000 2.531 255 V HA 0.366 4.485 4.120 -0.000 0.000 0.301 255 V C -0.321 175.741 176.094 -0.052 0.000 1.034 255 V CA -0.868 61.418 62.300 -0.024 0.000 0.865 255 V CB 1.830 33.627 31.823 -0.043 0.000 0.995 255 V HN 0.648 nan 8.190 nan 0.000 0.424 256 V N 3.902 123.787 119.914 -0.050 0.000 2.455 256 V HA 0.448 4.568 4.120 -0.000 0.000 0.273 256 V C 1.141 177.179 176.094 -0.094 0.000 1.045 256 V CA 0.012 62.274 62.300 -0.065 0.000 0.976 256 V CB 1.126 32.920 31.823 -0.048 0.000 0.993 256 V HN 1.010 nan 8.190 nan 0.000 0.475 257 G N 4.129 112.855 108.800 -0.124 0.000 2.442 257 G HA2 0.424 4.384 3.960 -0.000 0.000 0.249 257 G HA3 0.424 4.384 3.960 -0.000 0.000 0.249 257 G C 0.632 175.454 174.900 -0.131 0.000 1.263 257 G CA -0.338 44.665 45.100 -0.162 0.000 0.846 257 G HN 0.977 nan 8.290 nan 0.000 0.555 258 I N -0.105 120.386 120.570 -0.132 0.000 4.082 258 I HA 0.544 4.714 4.170 -0.000 0.000 0.337 258 I C 0.813 176.863 176.117 -0.110 0.000 1.352 258 I CA 0.089 61.315 61.300 -0.123 0.000 1.097 258 I CB -0.029 37.887 38.000 -0.139 0.000 1.048 258 I HN 0.906 nan 8.210 nan 0.000 0.393 259 G N 1.951 110.683 108.800 -0.112 0.000 2.662 259 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 259 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 259 G C 0.076 174.940 174.900 -0.060 0.000 1.271 259 G CA -0.235 44.810 45.100 -0.090 0.000 0.816 259 G HN 0.296 nan 8.290 nan 0.000 0.608 260 R N -0.067 120.396 120.500 -0.062 0.000 2.081 260 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 260 R C 2.068 178.379 176.300 0.018 0.000 1.131 260 R CA 1.935 58.005 56.100 -0.050 0.000 0.960 260 R CB -0.234 29.956 30.300 -0.183 0.000 0.856 260 R HN 0.611 nan 8.270 nan 0.000 0.436 261 D N 0.566 120.984 120.400 0.031 0.000 2.097 261 D HA -0.138 4.501 4.640 -0.000 0.000 0.195 261 D C 1.709 178.089 176.300 0.133 0.000 0.989 261 D CA 1.356 55.405 54.000 0.081 0.000 0.827 261 D CB -0.054 40.780 40.800 0.057 0.000 0.966 261 D HN 0.201 nan 8.370 nan 0.000 0.456 262 K N 0.040 120.499 120.400 0.099 0.000 2.097 262 K HA -0.080 4.239 4.320 -0.000 0.000 0.205 262 K C 2.091 178.818 176.600 0.212 0.000 1.050 262 K CA 0.256 56.636 56.287 0.154 0.000 0.938 262 K CB -0.204 32.275 32.500 -0.036 0.000 0.718 262 K HN 0.033 nan 8.250 nan 0.000 0.442 263 L N 1.241 122.546 121.223 0.136 0.000 2.013 263 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 263 L C 2.149 179.161 176.870 0.237 0.000 1.073 263 L CA 2.261 57.193 54.840 0.152 0.000 0.753 263 L CB -1.081 40.980 42.059 0.003 0.000 0.890 263 L HN 0.204 nan 8.230 nan 0.000 0.432 264 G N -0.914 108.022 108.800 0.225 0.000 2.446 264 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 264 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 264 G C 1.686 176.957 174.900 0.618 0.000 1.168 264 G CA 1.020 46.373 45.100 0.423 0.000 0.771 264 G HN 0.448 nan 8.290 nan 0.000 0.551 265 K N -0.121 120.569 120.400 0.484 0.000 2.026 265 K HA 0.020 4.340 4.320 -0.000 0.000 0.208 265 K C 2.457 179.308 176.600 0.418 0.000 1.048 265 K CA 1.125 57.678 56.287 0.444 0.000 0.929 265 K CB -0.249 32.456 32.500 0.342 0.000 0.713 265 K HN 0.339 nan 8.250 nan 0.000 0.439 266 I N -0.242 120.579 120.570 0.419 0.000 2.202 266 I HA -0.243 3.927 4.170 -0.000 0.000 0.242 266 I C 1.906 178.217 176.117 0.323 0.000 1.091 266 I CA 1.248 62.755 61.300 0.346 0.000 1.368 266 I CB -0.176 38.040 38.000 0.359 0.000 1.058 266 I HN 0.037 nan 8.210 nan 0.000 0.410 267 F N -0.402 119.711 119.950 0.271 0.000 2.259 267 F HA -0.178 4.349 4.527 -0.000 0.000 0.298 267 F C 2.398 178.440 175.800 0.404 0.000 1.088 267 F CA 1.118 59.292 58.000 0.289 0.000 1.358 267 F CB -0.704 38.404 39.000 0.179 0.000 1.040 267 F HN 0.011 nan 8.300 nan 0.000 0.505 268 Y N 0.812 121.430 120.300 0.530 0.000 2.181 268 Y HA -0.221 4.329 4.550 -0.000 0.000 0.288 268 Y C 2.734 178.687 175.900 0.088 0.000 1.146 268 Y CA 1.812 60.009 58.100 0.162 0.000 1.164 268 Y CB -0.385 37.933 38.460 -0.236 0.000 0.982 268 Y HN -0.085 nan 8.280 nan 0.000 0.515 269 R N 0.068 120.669 120.500 0.168 0.000 2.073 269 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 269 R C 2.414 178.749 176.300 0.058 0.000 1.134 269 R CA 1.351 57.498 56.100 0.078 0.000 0.952 269 R CB -0.608 29.795 30.300 0.172 0.000 0.850 269 R HN 0.423 nan 8.270 nan 0.000 0.433 270 A N 1.263 124.143 122.820 0.099 0.000 1.892 270 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 270 A C 2.058 179.653 177.584 0.019 0.000 1.188 270 A CA 1.554 53.642 52.037 0.086 0.000 0.631 270 A CB -0.804 18.118 19.000 -0.130 0.000 0.822 270 A HN 0.400 nan 8.150 nan 0.000 0.447 271 L N 0.350 121.557 121.223 -0.027 0.000 2.013 271 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 271 L C 2.609 179.373 176.870 -0.178 0.000 1.073 271 L CA 3.109 57.906 54.840 -0.072 0.000 0.753 271 L CB -0.802 41.216 42.059 -0.069 0.000 0.890 271 L HN 0.591 nan 8.230 nan 0.000 0.432 272 T N -5.210 109.154 114.554 -0.317 0.000 3.037 272 T HA 0.051 4.401 4.350 -0.000 0.000 0.251 272 T C 1.544 176.086 174.700 -0.264 0.000 1.079 272 T CA 0.259 62.153 62.100 -0.343 0.000 1.067 272 T CB 0.111 68.644 68.868 -0.558 0.000 0.948 272 T HN 0.363 nan 8.240 nan 0.000 0.496 273 Q N -0.970 118.655 119.800 -0.290 0.000 2.369 273 Q HA 0.286 4.626 4.340 -0.000 0.000 0.254 273 Q C 0.653 176.266 176.000 -0.645 0.000 0.858 273 Q CA 0.550 56.050 55.803 -0.504 0.000 0.961 273 Q CB 0.475 28.768 28.738 -0.742 0.000 1.119 273 Q HN 0.633 nan 8.270 nan 0.000 0.538 274 Y N -0.304 119.947 120.300 -0.083 0.000 2.652 274 Y HA 0.281 4.831 4.550 -0.000 0.000 0.275 274 Y C 0.876 176.737 175.900 -0.065 0.000 1.133 274 Y CA -0.311 57.745 58.100 -0.073 0.000 1.246 274 Y CB 0.759 39.167 38.460 -0.087 0.000 1.334 274 Y HN -0.137 nan 8.280 nan 0.000 0.493 275 L N 1.444 122.711 121.223 0.073 0.000 2.417 275 L HA 0.345 4.685 4.340 -0.000 0.000 0.268 275 L C 0.596 177.478 176.870 0.019 0.000 1.158 275 L CA -0.107 54.757 54.840 0.040 0.000 0.819 275 L CB 0.814 42.893 42.059 0.034 0.000 1.112 275 L HN 0.162 nan 8.230 nan 0.000 0.458 276 T N -1.790 112.780 114.554 0.027 0.000 2.888 276 T HA 0.422 4.772 4.350 -0.000 0.000 0.288 276 T C -2.264 172.455 174.700 0.032 0.000 1.063 276 T CA -1.885 60.227 62.100 0.019 0.000 1.010 276 T CB 1.887 70.764 68.868 0.016 0.000 1.214 276 T HN 0.216 nan 8.240 nan 0.000 0.533 277 P HA -0.052 nan 4.420 nan 0.000 0.217 277 P C 1.246 178.574 177.300 0.047 0.000 1.148 277 P CA 1.449 64.572 63.100 0.038 0.000 0.828 277 P CB -0.116 31.600 31.700 0.026 0.000 0.783 278 T N -6.080 108.498 114.554 0.039 0.000 3.134 278 T HA 0.227 4.577 4.350 -0.000 0.000 0.260 278 T C 0.599 175.327 174.700 0.047 0.000 1.027 278 T CA -0.358 61.765 62.100 0.039 0.000 0.913 278 T CB -0.688 68.196 68.868 0.025 0.000 1.046 278 T HN -0.193 nan 8.240 nan 0.000 0.553 279 S N 4.056 119.791 115.700 0.058 0.000 2.546 279 S HA 0.213 4.683 4.470 -0.000 0.000 0.290 279 S C 0.675 175.337 174.600 0.104 0.000 1.290 279 S CA -0.481 57.759 58.200 0.066 0.000 1.069 279 S CB -0.024 63.216 63.200 0.067 0.000 0.846 279 S HN 0.871 nan 8.310 nan 0.000 0.495 280 N N 1.693 120.451 118.700 0.098 0.000 2.538 280 N HA 0.347 5.087 4.740 -0.000 0.000 0.292 280 N C 0.471 176.150 175.510 0.283 0.000 1.262 280 N CA -0.764 52.376 53.050 0.150 0.000 0.976 280 N CB -0.194 38.330 38.487 0.062 0.000 1.161 280 N HN 0.277 nan 8.380 nan 0.000 0.598 281 F N -0.608 119.368 119.950 0.043 0.000 2.134 281 F HA -0.067 4.460 4.527 -0.000 0.000 0.299 281 F C 2.730 178.477 175.800 -0.088 0.000 1.097 281 F CA 1.055 59.077 58.000 0.036 0.000 1.264 281 F CB -1.195 37.862 39.000 0.095 0.000 1.001 281 F HN 0.604 nan 8.300 nan 0.000 0.479 282 S N -0.479 115.264 115.700 0.071 0.000 2.382 282 S HA -0.221 4.249 4.470 -0.000 0.000 0.228 282 S C 1.946 176.477 174.600 -0.115 0.000 1.027 282 S CA 1.429 59.584 58.200 -0.075 0.000 0.991 282 S CB -0.222 62.929 63.200 -0.082 0.000 0.823 282 S HN 0.499 nan 8.310 nan 0.000 0.469 283 Q N -0.044 119.723 119.800 -0.055 0.000 2.167 283 Q HA -0.017 4.323 4.340 -0.000 0.000 0.202 283 Q C 2.142 178.065 176.000 -0.129 0.000 0.970 283 Q CA 1.205 56.963 55.803 -0.076 0.000 0.855 283 Q CB -0.270 28.456 28.738 -0.020 0.000 0.911 283 Q HN 0.491 nan 8.270 nan 0.000 0.438 284 L N 1.130 122.283 121.223 -0.115 0.000 2.017 284 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 284 L C 2.359 178.929 176.870 -0.500 0.000 1.073 284 L CA 1.834 56.551 54.840 -0.205 0.000 0.745 284 L CB -0.440 41.569 42.059 -0.082 0.000 0.894 284 L HN 0.068 nan 8.230 nan 0.000 0.432 285 R N -0.423 119.635 120.500 -0.736 0.000 2.083 285 R HA -0.198 4.142 4.340 -0.000 0.000 0.237 285 R C 2.119 178.051 176.300 -0.614 0.000 1.137 285 R CA 1.651 57.054 56.100 -1.163 0.000 0.951 285 R CB -0.492 29.251 30.300 -0.927 0.000 0.851 285 R HN 0.512 nan 8.270 nan 0.000 0.434 286 A N 0.673 123.258 122.820 -0.392 0.000 1.902 286 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 286 A C 2.375 179.754 177.584 -0.342 0.000 1.181 286 A CA 1.668 53.528 52.037 -0.295 0.000 0.623 286 A CB -0.734 18.141 19.000 -0.208 0.000 0.818 286 A HN 0.576 nan 8.150 nan 0.000 0.443 287 A N -0.144 122.477 122.820 -0.332 0.000 1.902 287 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 287 A C 2.511 179.862 177.584 -0.388 0.000 1.181 287 A CA 2.082 53.901 52.037 -0.362 0.000 0.623 287 A CB -1.015 17.890 19.000 -0.159 0.000 0.818 287 A HN 1.041 nan 8.150 nan 0.000 0.443 288 A N -0.623 121.970 122.820 -0.378 0.000 1.898 288 A HA 0.027 4.347 4.320 -0.000 0.000 0.216 288 A C 2.232 179.699 177.584 -0.195 0.000 1.181 288 A CA 1.702 53.547 52.037 -0.321 0.000 0.620 288 A CB -0.923 17.859 19.000 -0.363 0.000 0.819 288 A HN 0.365 nan 8.150 nan 0.000 0.442 289 V N -0.150 119.628 119.914 -0.226 0.000 2.287 289 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 289 V C 2.777 178.767 176.094 -0.174 0.000 1.053 289 V CA 2.428 64.637 62.300 -0.151 0.000 1.027 289 V CB -0.717 31.011 31.823 -0.158 0.000 0.646 289 V HN 0.681 nan 8.190 nan 0.000 0.447 290 Q N 0.227 119.841 119.800 -0.311 0.000 2.124 290 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 290 Q C 2.350 178.159 176.000 -0.318 0.000 0.977 290 Q CA 2.188 57.749 55.803 -0.403 0.000 0.850 290 Q CB -0.506 27.792 28.738 -0.732 0.000 0.901 290 Q HN 0.631 nan 8.270 nan 0.000 0.429 291 S N 0.032 115.560 115.700 -0.287 0.000 2.356 291 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 291 S C 1.906 176.518 174.600 0.020 0.000 1.032 291 S CA 1.142 59.327 58.200 -0.024 0.000 1.005 291 S CB -0.629 62.591 63.200 0.033 0.000 0.867 291 S HN 0.604 nan 8.310 nan 0.000 0.449 292 A N 1.058 123.902 122.820 0.040 0.000 1.969 292 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 292 A C 2.295 179.951 177.584 0.121 0.000 1.169 292 A CA 1.901 54.039 52.037 0.167 0.000 0.635 292 A CB -1.156 17.951 19.000 0.178 0.000 0.810 292 A HN 0.477 nan 8.150 nan 0.000 0.445 293 T N 0.298 114.869 114.554 0.030 0.000 2.777 293 T HA -0.109 4.240 4.350 -0.000 0.000 0.266 293 T C 1.476 176.172 174.700 -0.006 0.000 1.040 293 T CA 1.517 63.624 62.100 0.013 0.000 1.141 293 T CB -0.389 68.463 68.868 -0.026 0.000 0.868 293 T HN 0.474 nan 8.240 nan 0.000 0.444 294 D N 1.190 121.580 120.400 -0.018 0.000 2.097 294 D HA -0.018 4.622 4.640 -0.000 0.000 0.195 294 D C 2.093 178.335 176.300 -0.097 0.000 0.989 294 D CA 0.887 54.876 54.000 -0.019 0.000 0.827 294 D CB -0.397 40.427 40.800 0.040 0.000 0.966 294 D HN 0.306 nan 8.370 nan 0.000 0.456 295 L N -1.182 119.917 121.223 -0.206 0.000 2.131 295 L HA -0.110 4.230 4.340 -0.000 0.000 0.206 295 L C 1.443 177.873 176.870 -0.733 0.000 1.087 295 L CA 0.967 55.476 54.840 -0.551 0.000 0.767 295 L CB -0.076 41.471 42.059 -0.854 0.000 0.917 295 L HN 0.079 nan 8.230 nan 0.000 0.441 296 Y N -1.179 119.142 120.300 0.036 0.000 2.499 296 Y HA 0.509 5.059 4.550 -0.000 0.000 0.253 296 Y C 0.957 176.868 175.900 0.018 0.000 1.105 296 Y CA -0.141 57.976 58.100 0.027 0.000 1.240 296 Y CB 0.521 38.999 38.460 0.029 0.000 1.289 296 Y HN 0.039 nan 8.280 nan 0.000 0.534 297 G N 0.336 109.198 108.800 0.103 0.000 2.650 297 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.686 297 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.686 297 G C 0.588 175.527 174.900 0.065 0.000 1.205 297 G CA -0.247 44.893 45.100 0.067 0.000 0.781 297 G HN 0.315 nan 8.290 nan 0.000 0.648 298 S N -1.038 114.683 115.700 0.035 0.000 2.453 298 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 298 S C 2.158 176.773 174.600 0.025 0.000 1.005 298 S CA 2.194 60.408 58.200 0.023 0.000 0.949 298 S CB -0.181 63.024 63.200 0.007 0.000 0.774 298 S HN 2.113 nan 8.310 nan 0.000 0.510 299 T N 0.301 114.872 114.554 0.029 0.000 3.086 299 T HA 0.224 4.574 4.350 -0.000 0.000 0.250 299 T C 0.833 175.550 174.700 0.029 0.000 1.074 299 T CA 0.110 62.224 62.100 0.024 0.000 0.988 299 T CB -0.474 68.405 68.868 0.019 0.000 0.988 299 T HN 0.495 nan 8.240 nan 0.000 0.530 300 S N 1.010 116.738 115.700 0.047 0.000 2.576 300 S HA 0.093 4.563 4.470 -0.000 0.000 0.272 300 S C 1.313 175.926 174.600 0.020 0.000 1.352 300 S CA -0.376 57.853 58.200 0.049 0.000 1.021 300 S CB 1.107 64.372 63.200 0.107 0.000 0.887 300 S HN 0.251 nan 8.310 nan 0.000 0.542 301 Q N 1.067 120.863 119.800 -0.007 0.000 2.135 301 Q HA -0.157 4.182 4.340 -0.000 0.000 0.204 301 Q C 1.676 177.655 176.000 -0.035 0.000 0.981 301 Q CA 2.280 58.066 55.803 -0.027 0.000 0.856 301 Q CB -0.592 28.116 28.738 -0.050 0.000 0.902 301 Q HN 0.897 nan 8.270 nan 0.000 0.425 302 E N -0.914 119.249 120.200 -0.062 0.000 2.058 302 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 302 E C 1.991 178.612 176.600 0.036 0.000 0.997 302 E CA 1.483 57.842 56.400 -0.068 0.000 0.801 302 E CB -0.371 29.220 29.700 -0.182 0.000 0.746 302 E HN 0.192 nan 8.360 nan 0.000 0.450 303 V N 0.794 120.748 119.914 0.066 0.000 2.343 303 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 303 V C 2.177 178.298 176.094 0.044 0.000 1.051 303 V CA 1.839 64.175 62.300 0.062 0.000 1.036 303 V CB -0.797 31.056 31.823 0.051 0.000 0.654 303 V HN 0.374 nan 8.190 nan 0.000 0.451 304 A N -0.664 122.173 122.820 0.029 0.000 1.902 304 A HA -0.210 4.110 4.320 -0.000 0.000 0.217 304 A C 2.485 180.087 177.584 0.030 0.000 1.181 304 A CA 2.271 54.322 52.037 0.024 0.000 0.623 304 A CB -0.676 18.331 19.000 0.012 0.000 0.818 304 A HN 0.508 nan 8.150 nan 0.000 0.443 305 S N -0.472 115.240 115.700 0.020 0.000 2.368 305 S HA -0.123 4.347 4.470 -0.000 0.000 0.225 305 S C 1.913 176.546 174.600 0.055 0.000 1.030 305 S CA 1.351 59.559 58.200 0.015 0.000 0.999 305 S CB -0.472 62.716 63.200 -0.019 0.000 0.844 305 S HN 0.352 nan 8.310 nan 0.000 0.459 306 V N 2.355 122.329 119.914 0.100 0.000 2.287 306 V HA -0.249 3.870 4.120 -0.000 0.000 0.248 306 V C 2.303 178.553 176.094 0.261 0.000 1.053 306 V CA 1.724 64.147 62.300 0.204 0.000 1.027 306 V CB -0.606 31.336 31.823 0.199 0.000 0.646 306 V HN 0.465 nan 8.190 nan 0.000 0.447 307 K N -0.578 119.912 120.400 0.150 0.000 2.063 307 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 307 K C 2.300 178.979 176.600 0.132 0.000 1.048 307 K CA 1.384 57.749 56.287 0.129 0.000 0.928 307 K CB -0.288 32.248 32.500 0.060 0.000 0.713 307 K HN 0.427 nan 8.250 nan 0.000 0.442 308 Q N 0.285 120.138 119.800 0.089 0.000 2.084 308 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 308 Q C 2.261 178.301 176.000 0.066 0.000 0.978 308 Q CA 1.558 57.402 55.803 0.068 0.000 0.844 308 Q CB -0.320 28.442 28.738 0.039 0.000 0.898 308 Q HN 0.342 nan 8.270 nan 0.000 0.426 309 A N 0.194 123.034 122.820 0.035 0.000 1.877 309 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 309 A C 1.932 179.445 177.584 -0.118 0.000 1.186 309 A CA 1.284 53.279 52.037 -0.071 0.000 0.620 309 A CB -0.885 18.018 19.000 -0.162 0.000 0.822 309 A HN 0.282 nan 8.150 nan 0.000 0.443 310 F N 0.618 120.585 119.950 0.030 0.000 2.186 310 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 310 F C 2.104 177.909 175.800 0.008 0.000 1.090 310 F CA 1.535 59.540 58.000 0.008 0.000 1.307 310 F CB -0.328 38.660 39.000 -0.020 0.000 1.019 310 F HN 0.198 nan 8.300 nan 0.000 0.489 311 D N 0.217 120.718 120.400 0.168 0.000 2.123 311 D HA -0.178 4.462 4.640 -0.000 0.000 0.196 311 D C 2.364 178.743 176.300 0.132 0.000 0.992 311 D CA 1.484 55.554 54.000 0.117 0.000 0.833 311 D CB -0.643 40.215 40.800 0.098 0.000 0.954 311 D HN 0.243 nan 8.370 nan 0.000 0.455 312 A N 0.592 123.503 122.820 0.153 0.000 1.972 312 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 312 A C 2.194 180.000 177.584 0.370 0.000 1.169 312 A CA 1.738 53.931 52.037 0.260 0.000 0.635 312 A CB -0.454 18.706 19.000 0.268 0.000 0.810 312 A HN 0.259 nan 8.150 nan 0.000 0.446 313 V N -4.098 115.928 119.914 0.186 0.000 3.596 313 V HA 0.554 4.674 4.120 -0.000 0.000 0.289 313 V C 1.187 177.062 176.094 -0.366 0.000 1.336 313 V CA 0.569 62.918 62.300 0.081 0.000 1.137 313 V CB -0.820 31.042 31.823 0.065 0.000 0.966 313 V HN 1.474 nan 8.190 nan 0.000 0.428 314 G N -0.008 108.612 108.800 -0.299 0.000 2.136 314 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.242 314 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.242 314 G C -0.039 174.770 174.900 -0.152 0.000 0.989 314 G CA 0.038 44.942 45.100 -0.327 0.000 0.682 314 G HN 0.867 nan 8.290 nan 0.000 0.522 315 V N 0.628 120.507 119.914 -0.058 0.000 2.347 315 V HA 0.629 4.749 4.120 -0.000 0.000 0.280 315 V C 0.426 176.499 176.094 -0.035 0.000 1.021 315 V CA -0.533 61.717 62.300 -0.084 0.000 0.847 315 V CB 1.522 33.428 31.823 0.138 0.000 0.990 315 V HN 0.261 nan 8.190 nan 0.000 0.444 316 K N 0.000 120.330 120.400 -0.117 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.241 56.287 -0.076 0.000 0.838 316 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543