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 1wd7_1_B DATA FIRST_RESID 7 DATA SEQUENCE DAVRVAYAGL RRKEAFKALA EKLGFTPLLF PVQATEKVPV PEYRDQVRAL DATA SEQUENCE AQGVDLFLAT TGVGVRDLLE AGKALGLDLE GPLAKAFRLA RGAKAARALK DATA SEQUENCE EAGLPPHAVG DGTSKSLLPL LPQGRGVAAL QLYGKPLPLL ENALAERGYR DATA SEQUENCE VLPLMPYRHL PDPEGILRLE EALLRGEVDA LAFVAAIQVE FLFEGAKDPK DATA SEQUENCE ALREALNTRV KALAVGRVTA DALREWGVKP FYVDETERLG SLLQGFKRAL DATA SEQUENCE QKEVA 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.325 176.300 0.041 0.000 2.045 7 D CA 0.000 54.017 54.000 0.029 0.000 0.868 7 D CB 0.000 40.811 40.800 0.018 0.000 0.688 8 A N 0.575 123.428 122.820 0.054 0.000 2.330 8 A HA 0.656 4.976 4.320 -0.000 0.000 0.327 8 A C 0.124 177.786 177.584 0.131 0.000 1.155 8 A CA -0.674 51.414 52.037 0.084 0.000 0.803 8 A CB 1.541 20.580 19.000 0.064 0.000 1.208 8 A HN 0.262 nan 8.150 nan 0.000 0.477 9 V N 3.117 123.163 119.914 0.220 0.000 2.493 9 V HA 0.020 4.140 4.120 -0.000 0.000 0.292 9 V C 0.680 176.884 176.094 0.183 0.000 1.016 9 V CA 0.591 63.027 62.300 0.227 0.000 1.097 9 V CB -0.291 31.736 31.823 0.340 0.000 0.947 9 V HN 0.823 nan 8.190 nan 0.000 0.479 10 R N 3.952 124.506 120.500 0.090 0.000 2.205 10 R HA 0.503 4.843 4.340 -0.000 0.000 0.342 10 R C -0.943 175.375 176.300 0.029 0.000 1.058 10 R CA -0.345 55.802 56.100 0.078 0.000 0.904 10 R CB 1.066 31.409 30.300 0.072 0.000 1.089 10 R HN 0.562 nan 8.270 nan 0.000 0.471 11 V N 2.702 122.642 119.914 0.044 0.000 2.384 11 V HA 0.510 4.630 4.120 -0.000 0.000 0.287 11 V C 0.252 176.480 176.094 0.223 0.000 1.020 11 V CA -0.932 61.380 62.300 0.020 0.000 0.850 11 V CB 1.500 33.264 31.823 -0.099 0.000 0.987 11 V HN 0.846 nan 8.190 nan 0.000 0.436 12 A N 4.567 127.444 122.820 0.095 0.000 2.304 12 A HA 0.714 5.034 4.320 -0.000 0.000 0.301 12 A C -1.053 176.447 177.584 -0.140 0.000 1.132 12 A CA -0.461 51.627 52.037 0.085 0.000 0.819 12 A CB 0.601 19.682 19.000 0.135 0.000 1.094 12 A HN 0.932 nan 8.150 nan 0.000 0.492 13 Y N 1.805 121.781 120.300 -0.540 0.000 2.328 13 Y HA 0.488 5.038 4.550 -0.000 0.000 0.336 13 Y C 0.737 176.370 175.900 -0.445 0.000 0.960 13 Y CA -0.499 57.106 58.100 -0.825 0.000 1.134 13 Y CB 1.728 39.160 38.460 -1.713 0.000 1.166 13 Y HN 0.686 nan 8.280 nan 0.000 0.464 14 A N 4.299 126.702 122.820 -0.695 0.000 2.251 14 A HA 0.274 4.594 4.320 -0.000 0.000 0.209 14 A C 1.108 178.270 177.584 -0.704 0.000 1.187 14 A CA 0.523 52.218 52.037 -0.570 0.000 0.823 14 A CB -0.661 18.054 19.000 -0.474 0.000 0.846 14 A HN 0.879 nan 8.150 nan 0.000 0.486 15 G N -1.534 106.360 108.800 -1.509 0.000 2.651 15 G HA2 0.399 4.359 3.960 -0.000 0.000 0.260 15 G HA3 0.399 4.359 3.960 -0.000 0.000 0.260 15 G C 0.619 175.145 174.900 -0.622 0.000 1.216 15 G CA -0.338 44.087 45.100 -1.125 0.000 0.913 15 G HN 0.154 nan 8.290 nan 0.000 0.535 16 L N -0.742 120.350 121.223 -0.217 0.000 2.547 16 L HA 0.249 4.589 4.340 -0.000 0.000 0.218 16 L C 2.687 179.583 176.870 0.043 0.000 1.048 16 L CA 0.430 55.236 54.840 -0.058 0.000 0.859 16 L CB -0.002 42.054 42.059 -0.005 0.000 1.128 16 L HN 0.578 nan 8.230 nan 0.000 0.483 17 R N -0.217 120.341 120.500 0.098 0.000 2.173 17 R HA 0.090 4.430 4.340 -0.000 0.000 0.208 17 R C 0.680 177.075 176.300 0.158 0.000 1.035 17 R CA 0.460 56.633 56.100 0.123 0.000 1.004 17 R CB 0.282 30.642 30.300 0.099 0.000 0.917 17 R HN 0.181 nan 8.270 nan 0.000 0.462 18 R N 0.568 121.222 120.500 0.258 0.000 2.865 18 R HA 0.219 4.559 4.340 -0.000 0.000 0.370 18 R C 0.482 176.864 176.300 0.136 0.000 1.168 18 R CA -0.189 56.003 56.100 0.153 0.000 1.058 18 R CB 0.566 30.914 30.300 0.080 0.000 1.419 18 R HN 0.047 nan 8.270 nan 0.000 0.580 19 K N 1.370 121.904 120.400 0.223 0.000 2.032 19 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 19 K C 1.147 177.848 176.600 0.168 0.000 1.048 19 K CA 1.648 58.070 56.287 0.226 0.000 0.927 19 K CB 0.179 32.782 32.500 0.171 0.000 0.712 19 K HN 0.339 nan 8.250 nan 0.000 0.441 20 E N 0.254 120.515 120.200 0.102 0.000 2.285 20 E HA -0.051 4.299 4.350 -0.000 0.000 0.194 20 E C 1.905 178.525 176.600 0.034 0.000 0.997 20 E CA 0.595 57.033 56.400 0.063 0.000 0.845 20 E CB 0.062 29.787 29.700 0.041 0.000 0.782 20 E HN 0.300 nan 8.360 nan 0.000 0.491 21 A N 1.104 123.945 122.820 0.034 0.000 1.929 21 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 21 A C 1.906 179.475 177.584 -0.024 0.000 1.176 21 A CA 0.636 52.675 52.037 0.004 0.000 0.628 21 A CB -0.532 18.474 19.000 0.011 0.000 0.816 21 A HN 0.322 nan 8.150 nan 0.000 0.444 22 F N 0.906 120.746 119.950 -0.183 0.000 2.075 22 F HA -0.116 4.411 4.527 -0.001 0.000 0.297 22 F C 2.100 177.829 175.800 -0.119 0.000 1.113 22 F CA 2.137 59.980 58.000 -0.263 0.000 1.218 22 F CB -0.269 38.387 39.000 -0.573 0.000 0.984 22 F HN 0.083 nan 8.300 nan 0.000 0.472 23 K N 0.323 120.643 120.400 -0.132 0.000 2.063 23 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 23 K C 2.318 178.801 176.600 -0.195 0.000 1.048 23 K CA 1.334 57.511 56.287 -0.183 0.000 0.928 23 K CB -0.627 31.880 32.500 0.012 0.000 0.713 23 K HN 0.401 nan 8.250 nan 0.000 0.442 24 A N 1.369 124.115 122.820 -0.123 0.000 1.877 24 A HA -0.155 4.164 4.320 -0.000 0.000 0.216 24 A C 2.039 179.550 177.584 -0.122 0.000 1.186 24 A CA 1.227 53.207 52.037 -0.095 0.000 0.620 24 A CB -0.485 18.481 19.000 -0.056 0.000 0.822 24 A HN 0.108 nan 8.150 nan 0.000 0.443 25 L N -0.800 120.333 121.223 -0.151 0.000 2.141 25 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 25 L C 2.982 179.765 176.870 -0.145 0.000 1.094 25 L CA 1.853 56.617 54.840 -0.127 0.000 0.763 25 L CB -1.703 40.297 42.059 -0.099 0.000 0.908 25 L HN 0.479 nan 8.230 nan 0.000 0.437 26 A N 0.086 122.737 122.820 -0.282 0.000 1.873 26 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 26 A C 2.154 179.691 177.584 -0.078 0.000 1.186 26 A CA 1.337 53.269 52.037 -0.175 0.000 0.616 26 A CB -0.404 18.294 19.000 -0.504 0.000 0.823 26 A HN 0.460 nan 8.150 nan 0.000 0.442 27 E N -0.276 119.853 120.200 -0.118 0.000 2.153 27 E HA -0.205 4.145 4.350 -0.000 0.000 0.194 27 E C 2.038 178.577 176.600 -0.102 0.000 0.988 27 E CA 1.254 57.603 56.400 -0.084 0.000 0.811 27 E CB -0.134 29.523 29.700 -0.071 0.000 0.746 27 E HN 0.664 nan 8.360 nan 0.000 0.466 28 K N 1.159 121.494 120.400 -0.108 0.000 2.057 28 K HA -0.123 4.197 4.320 -0.000 0.000 0.206 28 K C 1.801 178.305 176.600 -0.160 0.000 1.050 28 K CA 0.898 57.120 56.287 -0.110 0.000 0.935 28 K CB -0.005 32.443 32.500 -0.088 0.000 0.715 28 K HN 0.099 nan 8.250 nan 0.000 0.439 29 L N 0.321 121.416 121.223 -0.213 0.000 2.610 29 L HA 0.071 4.411 4.340 -0.000 0.000 0.232 29 L C 0.999 177.499 176.870 -0.616 0.000 1.149 29 L CA 0.811 55.416 54.840 -0.391 0.000 0.872 29 L CB 0.220 42.034 42.059 -0.410 0.000 0.992 29 L HN 0.602 nan 8.230 nan 0.000 0.447 30 G N -1.189 107.377 108.800 -0.390 0.000 2.136 30 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.242 30 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.242 30 G C 0.212 174.963 174.900 -0.247 0.000 0.989 30 G CA -0.380 44.531 45.100 -0.314 0.000 0.682 30 G HN 0.243 nan 8.290 nan 0.000 0.522 31 F N 0.229 120.158 119.950 -0.035 0.000 2.403 31 F HA 0.590 5.117 4.527 -0.001 0.000 0.326 31 F C 1.002 176.785 175.800 -0.029 0.000 1.081 31 F CA -0.764 57.230 58.000 -0.011 0.000 1.041 31 F CB 1.694 40.695 39.000 0.003 0.000 1.234 31 F HN -0.072 nan 8.300 nan 0.000 0.503 32 T N 4.107 118.797 114.554 0.227 0.000 2.753 32 T HA 0.228 4.577 4.350 -0.000 0.000 0.297 32 T C -2.525 172.248 174.700 0.121 0.000 0.981 32 T CA -1.378 60.795 62.100 0.121 0.000 0.956 32 T CB 0.686 69.615 68.868 0.101 0.000 0.936 32 T HN 0.197 nan 8.240 nan 0.000 0.463 33 P HA 0.341 nan 4.420 nan 0.000 0.276 33 P C -0.999 176.429 177.300 0.214 0.000 1.235 33 P CA -0.391 62.810 63.100 0.168 0.000 0.772 33 P CB 0.936 32.650 31.700 0.023 0.000 0.871 34 L N 3.834 125.235 121.223 0.297 0.000 2.386 34 L HA 0.489 4.829 4.340 -0.000 0.000 0.271 34 L C 0.101 176.973 176.870 0.002 0.000 0.993 34 L CA -0.988 53.906 54.840 0.091 0.000 0.819 34 L CB 2.063 44.218 42.059 0.160 0.000 1.294 34 L HN 0.207 nan 8.230 nan 0.000 0.414 35 L N 3.566 124.636 121.223 -0.255 0.000 2.276 35 L HA 0.453 4.793 4.340 -0.000 0.000 0.286 35 L C -1.105 175.430 176.870 -0.558 0.000 1.024 35 L CA -0.042 54.639 54.840 -0.264 0.000 0.826 35 L CB 0.820 42.796 42.059 -0.138 0.000 1.211 35 L HN 0.487 nan 8.230 nan 0.000 0.422 36 F N 4.450 124.312 119.950 -0.147 0.000 2.769 36 F HA 0.293 4.820 4.527 -0.000 0.000 0.358 36 F C -2.040 173.635 175.800 -0.208 0.000 1.285 36 F CA -1.752 56.154 58.000 -0.156 0.000 1.199 36 F CB 1.358 40.261 39.000 -0.161 0.000 1.558 36 F HN 0.291 nan 8.300 nan 0.000 0.583 37 P HA 0.047 nan 4.420 nan 0.000 0.271 37 P C 0.507 177.783 177.300 -0.039 0.000 1.216 37 P CA 0.133 63.169 63.100 -0.107 0.000 0.776 37 P CB 2.148 33.791 31.700 -0.095 0.000 0.881 38 V N -0.836 119.061 119.914 -0.028 0.000 3.556 38 V HA 0.226 4.346 4.120 -0.000 0.000 0.287 38 V C 0.805 176.934 176.094 0.058 0.000 1.422 38 V CA 0.316 62.633 62.300 0.028 0.000 1.038 38 V CB -0.658 31.223 31.823 0.096 0.000 0.850 38 V HN 0.483 nan 8.190 nan 0.000 0.437 39 Q N 0.188 120.032 119.800 0.074 0.000 2.256 39 Q HA 0.725 5.065 4.340 -0.000 0.000 0.257 39 Q C 1.109 177.123 176.000 0.025 0.000 0.936 39 Q CA 0.251 56.120 55.803 0.110 0.000 0.903 39 Q CB 2.094 30.964 28.738 0.220 0.000 1.263 39 Q HN 0.319 nan 8.270 nan 0.000 0.440 40 A N 3.009 125.823 122.820 -0.011 0.000 1.855 40 A HA 0.031 4.351 4.320 -0.000 0.000 0.215 40 A C 0.763 178.351 177.584 0.008 0.000 1.191 40 A CA 1.808 53.832 52.037 -0.021 0.000 0.613 40 A CB -0.274 18.699 19.000 -0.046 0.000 0.829 40 A HN 0.837 nan 8.150 nan 0.000 0.442 41 T N -3.858 110.716 114.554 0.034 0.000 2.816 41 T HA 0.564 4.914 4.350 -0.000 0.000 0.299 41 T C -0.918 173.812 174.700 0.051 0.000 1.230 41 T CA -0.861 61.257 62.100 0.030 0.000 1.007 41 T CB 1.231 70.106 68.868 0.012 0.000 1.289 41 T HN 0.078 nan 8.240 nan 0.000 0.508 42 E N 1.385 121.600 120.200 0.025 0.000 2.422 42 E HA 0.247 4.597 4.350 -0.000 0.000 0.260 42 E C 0.338 176.893 176.600 -0.075 0.000 1.108 42 E CA -0.248 56.154 56.400 0.004 0.000 0.943 42 E CB 0.329 30.022 29.700 -0.012 0.000 0.961 42 E HN 0.765 nan 8.360 nan 0.000 0.443 43 K N 0.256 120.522 120.400 -0.224 0.000 2.518 43 K HA 0.033 4.352 4.320 -0.000 0.000 0.276 43 K C -0.946 175.570 176.600 -0.140 0.000 0.974 43 K CA -0.076 55.971 56.287 -0.398 0.000 0.986 43 K CB 0.384 32.496 32.500 -0.645 0.000 0.901 43 K HN 0.168 nan 8.250 nan 0.000 0.497 44 V N 5.566 125.450 119.914 -0.049 0.000 2.378 44 V HA 0.264 4.384 4.120 -0.000 0.000 0.288 44 V C -2.244 173.926 176.094 0.126 0.000 1.016 44 V CA -2.294 60.031 62.300 0.043 0.000 0.840 44 V CB 1.290 33.123 31.823 0.016 0.000 0.994 44 V HN 0.870 nan 8.190 nan 0.000 0.431 45 P HA 0.005 nan 4.420 nan 0.000 0.262 45 P C -0.386 176.897 177.300 -0.029 0.000 1.182 45 P CA 0.255 63.390 63.100 0.057 0.000 0.761 45 P CB 0.410 32.153 31.700 0.072 0.000 0.795 46 V N 7.823 127.667 119.914 -0.117 0.000 2.389 46 V HA 0.081 4.200 4.120 -0.000 0.000 0.264 46 V C -1.213 174.881 176.094 -0.001 0.000 1.049 46 V CA -1.067 61.208 62.300 -0.041 0.000 0.932 46 V CB 0.832 32.631 31.823 -0.040 0.000 1.011 46 V HN 0.576 nan 8.190 nan 0.000 0.475 47 P HA -0.210 nan 4.420 nan 0.000 0.216 47 P C 1.288 178.612 177.300 0.040 0.000 1.154 47 P CA 1.178 64.293 63.100 0.025 0.000 0.865 47 P CB 0.197 31.909 31.700 0.020 0.000 0.789 48 E N -1.200 119.028 120.200 0.047 0.000 2.445 48 E HA -0.128 4.222 4.350 -0.000 0.000 0.189 48 E C 1.547 178.185 176.600 0.063 0.000 1.069 48 E CA -0.113 56.312 56.400 0.041 0.000 0.871 48 E CB -1.221 28.497 29.700 0.029 0.000 0.991 48 E HN 0.390 nan 8.360 nan 0.000 0.481 49 Y N 2.466 122.738 120.300 -0.047 0.000 2.053 49 Y HA -0.253 4.296 4.550 -0.000 0.000 0.277 49 Y C 2.352 178.227 175.900 -0.041 0.000 1.159 49 Y CA 2.333 60.399 58.100 -0.056 0.000 1.125 49 Y CB 0.050 38.447 38.460 -0.105 0.000 0.969 49 Y HN -0.026 nan 8.280 nan 0.000 0.492 50 R N 0.402 120.837 120.500 -0.108 0.000 2.105 50 R HA -0.184 4.156 4.340 -0.000 0.000 0.239 50 R C 1.853 178.052 176.300 -0.169 0.000 1.135 50 R CA 1.697 57.682 56.100 -0.192 0.000 0.967 50 R CB -0.365 29.901 30.300 -0.057 0.000 0.861 50 R HN 0.577 nan 8.270 nan 0.000 0.442 51 D N 0.206 120.549 120.400 -0.096 0.000 2.144 51 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 51 D C 1.898 178.145 176.300 -0.089 0.000 0.984 51 D CA 0.932 54.891 54.000 -0.069 0.000 0.834 51 D CB 0.045 40.827 40.800 -0.030 0.000 0.955 51 D HN 0.255 nan 8.370 nan 0.000 0.465 52 Q N 0.621 120.351 119.800 -0.117 0.000 2.123 52 Q HA -0.059 4.281 4.340 -0.000 0.000 0.199 52 Q C 2.636 178.538 176.000 -0.163 0.000 0.966 52 Q CA 0.488 56.227 55.803 -0.106 0.000 0.845 52 Q CB -0.316 28.379 28.738 -0.072 0.000 0.907 52 Q HN 0.231 nan 8.270 nan 0.000 0.439 53 V N 1.141 120.878 119.914 -0.295 0.000 2.358 53 V HA -0.235 3.884 4.120 -0.000 0.000 0.246 53 V C 2.373 178.370 176.094 -0.161 0.000 1.047 53 V CA 1.637 63.772 62.300 -0.274 0.000 1.035 53 V CB -0.484 31.106 31.823 -0.389 0.000 0.658 53 V HN 0.296 nan 8.190 nan 0.000 0.452 54 R N 0.190 120.609 120.500 -0.135 0.000 2.096 54 R HA -0.117 4.223 4.340 -0.000 0.000 0.235 54 R C 2.446 178.707 176.300 -0.065 0.000 1.127 54 R CA 1.437 57.486 56.100 -0.086 0.000 0.968 54 R CB -0.589 29.670 30.300 -0.068 0.000 0.861 54 R HN 0.537 nan 8.270 nan 0.000 0.440 55 A N 1.313 124.096 122.820 -0.061 0.000 1.933 55 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 55 A C 2.090 179.654 177.584 -0.033 0.000 1.175 55 A CA 1.079 53.095 52.037 -0.036 0.000 0.628 55 A CB -0.437 18.548 19.000 -0.025 0.000 0.814 55 A HN 0.258 nan 8.150 nan 0.000 0.444 56 L N -0.152 121.040 121.223 -0.051 0.000 2.046 56 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 56 L C 2.546 179.383 176.870 -0.055 0.000 1.077 56 L CA 2.247 57.058 54.840 -0.049 0.000 0.747 56 L CB -0.670 41.342 42.059 -0.080 0.000 0.896 56 L HN 0.315 nan 8.230 nan 0.000 0.432 57 A N -1.403 121.378 122.820 -0.064 0.000 2.125 57 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 57 A C 1.962 179.524 177.584 -0.036 0.000 1.156 57 A CA 1.101 53.105 52.037 -0.056 0.000 0.671 57 A CB -0.480 18.485 19.000 -0.058 0.000 0.794 57 A HN 0.613 nan 8.150 nan 0.000 0.459 58 Q N -0.471 119.312 119.800 -0.027 0.000 2.482 58 Q HA 0.215 4.555 4.340 -0.000 0.000 0.209 58 Q C 0.696 176.693 176.000 -0.006 0.000 0.961 58 Q CA 0.737 56.531 55.803 -0.015 0.000 0.945 58 Q CB -0.553 28.179 28.738 -0.010 0.000 1.012 58 Q HN 0.882 nan 8.270 nan 0.000 0.515 59 G N 0.072 108.867 108.800 -0.009 0.000 2.907 59 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.686 59 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.686 59 G C -0.520 174.392 174.900 0.020 0.000 1.115 59 G CA -0.359 44.742 45.100 0.003 0.000 0.760 59 G HN 0.317 nan 8.290 nan 0.000 0.620 60 V N -1.391 118.543 119.914 0.032 0.000 3.130 60 V HA 0.835 4.955 4.120 -0.000 0.000 0.310 60 V C 0.406 176.550 176.094 0.083 0.000 1.158 60 V CA -0.153 62.182 62.300 0.060 0.000 1.029 60 V CB 2.217 34.080 31.823 0.066 0.000 1.057 60 V HN 0.650 nan 8.190 nan 0.000 0.436 61 D N 0.438 120.901 120.400 0.106 0.000 2.324 61 D HA 0.251 4.891 4.640 -0.000 0.000 0.212 61 D C 0.140 176.516 176.300 0.126 0.000 0.984 61 D CA 0.997 55.078 54.000 0.135 0.000 0.885 61 D CB 1.616 42.541 40.800 0.209 0.000 0.996 61 D HN 0.488 nan 8.370 nan 0.000 0.505 62 L N 0.057 121.307 121.223 0.045 0.000 2.422 62 L HA 0.457 4.797 4.340 -0.000 0.000 0.264 62 L C -1.942 174.994 176.870 0.109 0.000 0.984 62 L CA -0.835 54.024 54.840 0.032 0.000 0.819 62 L CB 2.655 44.519 42.059 -0.324 0.000 1.330 62 L HN -0.276 nan 8.230 nan 0.000 0.410 63 F N 5.453 125.406 119.950 0.005 0.000 2.493 63 F HA 0.606 5.133 4.527 -0.001 0.000 0.329 63 F C -1.720 174.080 175.800 0.000 0.000 1.126 63 F CA -0.778 57.219 58.000 -0.005 0.000 0.937 63 F CB 1.691 40.693 39.000 0.002 0.000 1.146 63 F HN 0.371 nan 8.300 nan 0.000 0.442 64 L N 6.233 127.015 121.223 -0.735 0.000 2.343 64 L HA 0.832 5.172 4.340 -0.000 0.000 0.278 64 L C -1.075 175.286 176.870 -0.848 0.000 0.996 64 L CA -0.494 53.990 54.840 -0.592 0.000 0.831 64 L CB 1.173 43.068 42.059 -0.274 0.000 1.232 64 L HN 0.833 nan 8.230 nan 0.000 0.413 65 A N 2.278 124.688 122.820 -0.683 0.000 2.304 65 A HA 0.560 4.880 4.320 -0.000 0.000 0.323 65 A C 0.704 178.197 177.584 -0.152 0.000 1.195 65 A CA 0.040 51.831 52.037 -0.409 0.000 0.826 65 A CB 1.122 20.006 19.000 -0.193 0.000 1.184 65 A HN 0.826 nan 8.150 nan 0.000 0.496 66 T N -1.451 113.075 114.554 -0.046 0.000 3.023 66 T HA 0.260 4.610 4.350 -0.000 0.000 0.249 66 T C 0.734 175.429 174.700 -0.008 0.000 1.050 66 T CA 1.029 63.141 62.100 0.020 0.000 1.088 66 T CB -0.327 68.656 68.868 0.191 0.000 0.946 66 T HN 1.152 nan 8.240 nan 0.000 0.480 67 T N -2.206 112.359 114.554 0.018 0.000 2.903 67 T HA 0.674 5.024 4.350 -0.000 0.000 0.299 67 T C 1.293 176.006 174.700 0.021 0.000 1.093 67 T CA -0.228 61.865 62.100 -0.012 0.000 1.002 67 T CB 1.528 70.384 68.868 -0.020 0.000 1.127 67 T HN 0.035 nan 8.240 nan 0.000 0.488 68 G N 0.381 109.183 108.800 0.003 0.000 2.404 68 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.215 68 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.215 68 G C 1.459 176.384 174.900 0.041 0.000 1.174 68 G CA 0.918 46.030 45.100 0.020 0.000 0.780 68 G HN 0.783 nan 8.290 nan 0.000 0.537 69 V N 1.479 121.415 119.914 0.036 0.000 2.407 69 V HA -0.030 4.090 4.120 -0.000 0.000 0.248 69 V C 2.843 178.989 176.094 0.087 0.000 1.055 69 V CA 2.692 65.025 62.300 0.055 0.000 1.049 69 V CB -0.712 31.139 31.823 0.047 0.000 0.662 69 V HN 0.369 nan 8.190 nan 0.000 0.455 70 G N -0.990 107.871 108.800 0.103 0.000 2.408 70 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.217 70 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.217 70 G C 1.637 176.637 174.900 0.167 0.000 1.150 70 G CA 1.098 46.283 45.100 0.142 0.000 0.776 70 G HN 0.440 nan 8.290 nan 0.000 0.542 71 V N 0.688 120.696 119.914 0.156 0.000 2.358 71 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 71 V C 2.923 179.087 176.094 0.117 0.000 1.047 71 V CA 1.865 64.273 62.300 0.179 0.000 1.035 71 V CB -0.442 31.479 31.823 0.164 0.000 0.658 71 V HN 0.310 nan 8.190 nan 0.000 0.452 72 R N -0.068 120.486 120.500 0.091 0.000 2.075 72 R HA -0.146 4.194 4.340 -0.000 0.000 0.232 72 R C 2.049 178.398 176.300 0.082 0.000 1.126 72 R CA 1.656 57.797 56.100 0.069 0.000 0.963 72 R CB -0.451 29.882 30.300 0.055 0.000 0.858 72 R HN 0.498 nan 8.270 nan 0.000 0.435 73 D N 0.836 121.300 120.400 0.106 0.000 2.144 73 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 73 D C 1.802 178.202 176.300 0.166 0.000 0.984 73 D CA 0.756 54.832 54.000 0.127 0.000 0.834 73 D CB -0.136 40.741 40.800 0.128 0.000 0.955 73 D HN 0.057 nan 8.370 nan 0.000 0.465 74 L N 0.343 121.672 121.223 0.177 0.000 2.056 74 L HA -0.060 4.279 4.340 -0.000 0.000 0.207 74 L C 2.011 178.912 176.870 0.052 0.000 1.078 74 L CA 1.417 56.355 54.840 0.163 0.000 0.749 74 L CB -0.450 41.705 42.059 0.160 0.000 0.901 74 L HN -0.003 nan 8.230 nan 0.000 0.433 75 L N -0.625 120.618 121.223 0.032 0.000 2.109 75 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 75 L C 2.549 179.422 176.870 0.007 0.000 1.086 75 L CA 1.180 56.015 54.840 -0.009 0.000 0.760 75 L CB -0.591 41.461 42.059 -0.012 0.000 0.910 75 L HN 0.348 nan 8.230 nan 0.000 0.437 76 E N 0.989 121.210 120.200 0.036 0.000 2.051 76 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 76 E C 2.142 178.764 176.600 0.037 0.000 0.991 76 E CA 1.632 58.055 56.400 0.038 0.000 0.799 76 E CB -0.120 29.614 29.700 0.057 0.000 0.748 76 E HN 0.330 nan 8.360 nan 0.000 0.449 77 A N 0.299 123.155 122.820 0.060 0.000 1.933 77 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 77 A C 2.462 180.035 177.584 -0.020 0.000 1.175 77 A CA 1.833 53.896 52.037 0.043 0.000 0.628 77 A CB -1.388 17.663 19.000 0.085 0.000 0.814 77 A HN 0.427 nan 8.150 nan 0.000 0.444 78 G N -0.178 108.600 108.800 -0.037 0.000 2.446 78 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 78 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 78 G C 1.684 176.561 174.900 -0.038 0.000 1.168 78 G CA 1.115 46.180 45.100 -0.058 0.000 0.771 78 G HN 0.580 nan 8.290 nan 0.000 0.551 79 K N 0.632 121.019 120.400 -0.022 0.000 2.057 79 K HA 0.052 4.372 4.320 -0.000 0.000 0.207 79 K C 2.927 179.522 176.600 -0.008 0.000 1.049 79 K CA 0.941 57.219 56.287 -0.014 0.000 0.931 79 K CB -0.252 32.244 32.500 -0.007 0.000 0.714 79 K HN 0.263 nan 8.250 nan 0.000 0.440 80 A N 1.323 124.143 122.820 -0.001 0.000 1.978 80 A HA -0.118 4.202 4.320 -0.000 0.000 0.220 80 A C 1.937 179.518 177.584 -0.005 0.000 1.170 80 A CA 1.265 53.305 52.037 0.004 0.000 0.636 80 A CB -0.467 18.544 19.000 0.018 0.000 0.810 80 A HN 0.190 nan 8.150 nan 0.000 0.448 81 L N -1.380 119.833 121.223 -0.017 0.000 2.591 81 L HA 0.206 4.546 4.340 -0.000 0.000 0.228 81 L C 1.573 178.428 176.870 -0.025 0.000 1.133 81 L CA 0.455 55.280 54.840 -0.026 0.000 0.880 81 L CB -0.132 41.899 42.059 -0.046 0.000 1.033 81 L HN 0.564 nan 8.230 nan 0.000 0.450 82 G N 0.733 109.520 108.800 -0.021 0.000 2.160 82 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.251 82 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.251 82 G C 0.095 174.980 174.900 -0.026 0.000 1.008 82 G CA 0.010 45.098 45.100 -0.020 0.000 0.724 82 G HN 0.238 nan 8.290 nan 0.000 0.514 83 L N -0.342 120.861 121.223 -0.034 0.000 2.387 83 L HA 0.622 4.962 4.340 -0.000 0.000 0.266 83 L C 0.148 176.994 176.870 -0.041 0.000 1.059 83 L CA -0.907 53.909 54.840 -0.041 0.000 0.801 83 L CB 1.195 43.220 42.059 -0.055 0.000 1.223 83 L HN 0.132 nan 8.230 nan 0.000 0.456 84 D N 0.981 121.356 120.400 -0.042 0.000 2.485 84 D HA 0.278 4.918 4.640 -0.000 0.000 0.229 84 D C 0.424 176.690 176.300 -0.057 0.000 1.101 84 D CA -0.166 53.809 54.000 -0.042 0.000 0.906 84 D CB 0.742 41.522 40.800 -0.033 0.000 1.019 84 D HN 0.367 nan 8.370 nan 0.000 0.516 85 L N 2.154 123.334 121.223 -0.072 0.000 2.307 85 L HA 0.120 4.460 4.340 -0.000 0.000 0.211 85 L C 1.958 178.764 176.870 -0.106 0.000 1.099 85 L CA 0.293 55.072 54.840 -0.102 0.000 0.816 85 L CB 0.038 42.018 42.059 -0.132 0.000 0.952 85 L HN 0.396 nan 8.230 nan 0.000 0.455 86 E N 0.528 120.679 120.200 -0.082 0.000 2.204 86 E HA -0.122 4.228 4.350 -0.000 0.000 0.194 86 E C 2.137 178.705 176.600 -0.054 0.000 0.989 86 E CA 1.030 57.386 56.400 -0.073 0.000 0.824 86 E CB -0.052 29.614 29.700 -0.056 0.000 0.756 86 E HN 0.530 nan 8.360 nan 0.000 0.477 87 G N 2.341 111.116 108.800 -0.042 0.000 2.433 87 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.216 87 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.216 87 G C -0.771 174.114 174.900 -0.024 0.000 1.186 87 G CA 0.451 45.535 45.100 -0.027 0.000 0.779 87 G HN 0.235 nan 8.290 nan 0.000 0.543 88 P HA -0.007 nan 4.420 nan 0.000 0.216 88 P C 2.050 179.332 177.300 -0.030 0.000 1.153 88 P CA 0.655 63.739 63.100 -0.027 0.000 0.848 88 P CB -0.092 31.583 31.700 -0.042 0.000 0.787 89 L N -1.111 120.068 121.223 -0.073 0.000 2.141 89 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 89 L C 2.397 179.256 176.870 -0.019 0.000 1.094 89 L CA 1.299 56.086 54.840 -0.090 0.000 0.763 89 L CB -1.041 40.896 42.059 -0.204 0.000 0.908 89 L HN -0.051 nan 8.230 nan 0.000 0.437 90 A N -0.130 122.680 122.820 -0.017 0.000 2.019 90 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 90 A C 2.165 179.781 177.584 0.053 0.000 1.164 90 A CA 1.509 53.552 52.037 0.010 0.000 0.644 90 A CB -0.224 18.774 19.000 -0.003 0.000 0.805 90 A HN 0.326 nan 8.150 nan 0.000 0.449 91 K N -0.864 119.566 120.400 0.051 0.000 2.358 91 K HA 0.390 4.710 4.320 -0.000 0.000 0.197 91 K C 0.479 177.139 176.600 0.100 0.000 1.025 91 K CA 0.278 56.607 56.287 0.071 0.000 1.104 91 K CB 0.412 32.940 32.500 0.046 0.000 0.855 91 K HN 0.435 nan 8.250 nan 0.000 0.531 92 A N 0.646 123.535 122.820 0.115 0.000 2.279 92 A HA 0.378 4.698 4.320 -0.000 0.000 0.303 92 A C -0.836 176.884 177.584 0.226 0.000 1.108 92 A CA -0.528 51.603 52.037 0.156 0.000 0.830 92 A CB 0.185 19.270 19.000 0.142 0.000 1.106 92 A HN 0.222 nan 8.150 nan 0.000 0.493 93 F N 1.174 121.168 119.950 0.073 0.000 2.467 93 F HA 0.451 4.978 4.527 0.000 0.000 0.362 93 F C 0.663 176.598 175.800 0.225 0.000 1.090 93 F CA 0.244 58.268 58.000 0.041 0.000 1.202 93 F CB 0.555 39.520 39.000 -0.059 0.000 1.113 93 F HN 0.513 nan 8.300 nan 0.000 0.541 94 R N 7.127 127.632 120.500 0.007 0.000 2.494 94 R HA 0.648 4.987 4.340 -0.000 0.000 0.305 94 R C -1.421 174.771 176.300 -0.181 0.000 0.959 94 R CA -0.908 55.192 56.100 -0.001 0.000 0.864 94 R CB 1.835 32.146 30.300 0.018 0.000 1.159 94 R HN 0.644 nan 8.270 nan 0.000 0.446 95 L N 1.574 122.742 121.223 -0.093 0.000 2.381 95 L HA 0.772 5.112 4.340 -0.000 0.000 0.268 95 L C -0.595 176.209 176.870 -0.111 0.000 0.997 95 L CA -1.066 53.724 54.840 -0.083 0.000 0.818 95 L CB 2.243 44.302 42.059 -0.000 0.000 1.310 95 L HN 0.694 nan 8.230 nan 0.000 0.416 96 A N 1.885 124.657 122.820 -0.080 0.000 2.356 96 A HA 0.489 4.809 4.320 -0.000 0.000 0.310 96 A C 0.530 178.078 177.584 -0.060 0.000 1.075 96 A CA -0.610 51.382 52.037 -0.076 0.000 0.746 96 A CB 1.654 20.622 19.000 -0.054 0.000 1.221 96 A HN 0.909 nan 8.150 nan 0.000 0.443 97 R N 1.889 122.351 120.500 -0.062 0.000 2.081 97 R HA 0.043 4.383 4.340 -0.000 0.000 0.235 97 R C 0.855 177.125 176.300 -0.051 0.000 1.131 97 R CA 1.932 58.002 56.100 -0.050 0.000 0.960 97 R CB 0.045 30.319 30.300 -0.044 0.000 0.856 97 R HN 0.883 nan 8.270 nan 0.000 0.436 98 G N -2.762 106.006 108.800 -0.053 0.000 2.827 98 G HA2 0.462 4.422 3.960 -0.000 0.000 0.296 98 G HA3 0.462 4.422 3.960 -0.000 0.000 0.296 98 G C 0.054 174.926 174.900 -0.047 0.000 1.362 98 G CA -0.123 44.945 45.100 -0.053 0.000 0.809 98 G HN 0.151 nan 8.290 nan 0.000 0.522 99 A N -0.111 122.682 122.820 -0.045 0.000 1.892 99 A HA -0.057 4.263 4.320 -0.000 0.000 0.218 99 A C 2.195 179.758 177.584 -0.034 0.000 1.188 99 A CA 2.328 54.342 52.037 -0.038 0.000 0.631 99 A CB -0.590 18.387 19.000 -0.038 0.000 0.822 99 A HN 0.589 nan 8.150 nan 0.000 0.447 100 K N -0.621 119.756 120.400 -0.039 0.000 2.032 100 K HA -0.132 4.188 4.320 -0.000 0.000 0.209 100 K C 2.340 178.928 176.600 -0.019 0.000 1.048 100 K CA 1.321 57.589 56.287 -0.031 0.000 0.927 100 K CB -0.358 32.118 32.500 -0.041 0.000 0.712 100 K HN 0.466 nan 8.250 nan 0.000 0.441 101 A N 1.287 124.094 122.820 -0.023 0.000 1.930 101 A HA -0.076 4.244 4.320 -0.000 0.000 0.217 101 A C 2.335 179.919 177.584 -0.001 0.000 1.175 101 A CA 1.713 53.747 52.037 -0.005 0.000 0.627 101 A CB -0.589 18.400 19.000 -0.019 0.000 0.815 101 A HN 0.349 nan 8.150 nan 0.000 0.443 102 A N -0.185 122.624 122.820 -0.020 0.000 1.902 102 A HA -0.158 4.162 4.320 -0.000 0.000 0.217 102 A C 2.205 179.777 177.584 -0.020 0.000 1.181 102 A CA 1.918 53.940 52.037 -0.026 0.000 0.623 102 A CB -0.439 18.538 19.000 -0.037 0.000 0.818 102 A HN 0.504 nan 8.150 nan 0.000 0.443 103 R N -0.314 120.175 120.500 -0.017 0.000 2.081 103 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 103 R C 2.254 178.551 176.300 -0.005 0.000 1.131 103 R CA 1.598 57.690 56.100 -0.014 0.000 0.960 103 R CB -0.492 29.799 30.300 -0.014 0.000 0.856 103 R HN 0.432 nan 8.270 nan 0.000 0.436 104 A N 0.480 123.303 122.820 0.006 0.000 1.902 104 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 104 A C 2.168 179.764 177.584 0.021 0.000 1.181 104 A CA 1.309 53.357 52.037 0.019 0.000 0.623 104 A CB -0.597 18.425 19.000 0.036 0.000 0.818 104 A HN 0.353 nan 8.150 nan 0.000 0.443 105 L N -0.695 120.545 121.223 0.028 0.000 2.046 105 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 105 L C 2.689 179.552 176.870 -0.012 0.000 1.077 105 L CA 1.917 56.772 54.840 0.024 0.000 0.747 105 L CB -0.363 41.718 42.059 0.037 0.000 0.896 105 L HN 0.466 nan 8.230 nan 0.000 0.432 106 K N 0.421 120.808 120.400 -0.023 0.000 2.057 106 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 106 K C 1.837 178.422 176.600 -0.025 0.000 1.049 106 K CA 1.512 57.779 56.287 -0.034 0.000 0.931 106 K CB 0.015 32.494 32.500 -0.035 0.000 0.714 106 K HN 0.354 nan 8.250 nan 0.000 0.440 107 E N -0.396 119.795 120.200 -0.015 0.000 2.265 107 E HA -0.146 4.204 4.350 -0.000 0.000 0.196 107 E C 1.359 177.952 176.600 -0.012 0.000 0.996 107 E CA 0.839 57.232 56.400 -0.012 0.000 0.832 107 E CB 0.038 29.735 29.700 -0.005 0.000 0.756 107 E HN 0.373 nan 8.360 nan 0.000 0.491 108 A N 0.107 122.919 122.820 -0.014 0.000 2.307 108 A HA 0.329 4.649 4.320 -0.000 0.000 0.218 108 A C 1.545 179.112 177.584 -0.027 0.000 1.228 108 A CA 0.603 52.629 52.037 -0.018 0.000 0.857 108 A CB -0.075 18.914 19.000 -0.019 0.000 0.897 108 A HN 0.279 nan 8.150 nan 0.000 0.495 109 G N -1.056 107.727 108.800 -0.029 0.000 2.143 109 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.248 109 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.248 109 G C 0.132 175.005 174.900 -0.046 0.000 0.991 109 G CA 0.408 45.488 45.100 -0.034 0.000 0.689 109 G HN 0.596 nan 8.290 nan 0.000 0.522 110 L N 1.564 122.756 121.223 -0.051 0.000 2.892 110 L HA 0.284 4.624 4.340 -0.000 0.000 0.251 110 L C -1.811 175.003 176.870 -0.093 0.000 1.339 110 L CA -1.865 52.935 54.840 -0.067 0.000 0.900 110 L CB 1.075 43.102 42.059 -0.054 0.000 1.246 110 L HN -0.002 nan 8.230 nan 0.000 0.524 111 P HA 0.036 nan 4.420 nan 0.000 0.264 111 P C -2.478 174.667 177.300 -0.258 0.000 1.183 111 P CA -0.656 62.354 63.100 -0.150 0.000 0.763 111 P CB -0.089 31.528 31.700 -0.139 0.000 0.807 112 P HA 0.065 nan 4.420 nan 0.000 0.275 112 P C 0.748 177.817 177.300 -0.386 0.000 1.228 112 P CA 0.044 62.981 63.100 -0.271 0.000 0.786 112 P CB 0.610 32.225 31.700 -0.142 0.000 0.927 113 H N 0.766 119.652 119.070 -0.306 0.000 2.470 113 H HA 0.261 4.817 4.556 0.000 0.000 0.289 113 H C 0.715 175.933 175.328 -0.184 0.000 1.033 113 H CA 0.839 56.694 56.048 -0.322 0.000 1.331 113 H CB 0.420 29.744 29.762 -0.729 0.000 1.414 113 H HN 0.522 nan 8.280 nan 0.000 0.545 114 A N 0.550 123.322 122.820 -0.081 0.000 2.566 114 A HA 0.531 4.851 4.320 -0.000 0.000 0.297 114 A C -1.204 176.366 177.584 -0.024 0.000 1.059 114 A CA -0.523 51.514 52.037 -0.000 0.000 0.691 114 A CB 1.662 20.722 19.000 0.099 0.000 1.282 114 A HN -0.032 nan 8.150 nan 0.000 0.401 115 V N 1.344 121.248 119.914 -0.016 0.000 2.656 115 V HA 0.754 4.874 4.120 -0.000 0.000 0.307 115 V C 0.967 177.051 176.094 -0.017 0.000 1.051 115 V CA 0.062 62.346 62.300 -0.026 0.000 0.893 115 V CB 1.739 33.541 31.823 -0.035 0.000 0.999 115 V HN 1.377 nan 8.190 nan 0.000 0.426 116 G N 1.636 110.422 108.800 -0.024 0.000 2.509 116 G HA2 0.358 4.318 3.960 -0.000 0.000 0.269 116 G HA3 0.358 4.318 3.960 -0.000 0.000 0.269 116 G C 0.199 175.078 174.900 -0.035 0.000 1.416 116 G CA 0.307 45.391 45.100 -0.026 0.000 1.052 116 G HN 0.823 nan 8.290 nan 0.000 0.542 117 D N -2.676 117.699 120.400 -0.042 0.000 2.368 117 D HA 0.290 4.929 4.640 -0.000 0.000 0.218 117 D C 1.363 177.628 176.300 -0.059 0.000 1.112 117 D CA 0.564 54.535 54.000 -0.048 0.000 0.834 117 D CB 0.165 40.935 40.800 -0.050 0.000 0.953 117 D HN 1.064 nan 8.370 nan 0.000 0.505 118 G N -0.127 108.636 108.800 -0.062 0.000 2.201 118 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.212 118 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.212 118 G C 0.371 175.222 174.900 -0.082 0.000 0.994 118 G CA 0.153 45.209 45.100 -0.073 0.000 0.644 118 G HN 0.813 nan 8.290 nan 0.000 0.508 119 T N -1.994 112.513 114.554 -0.079 0.000 2.888 119 T HA 0.727 5.077 4.350 -0.000 0.000 0.284 119 T C 1.236 175.898 174.700 -0.063 0.000 1.017 119 T CA 0.672 62.720 62.100 -0.087 0.000 1.022 119 T CB 1.958 70.753 68.868 -0.121 0.000 1.013 119 T HN 0.186 nan 8.240 nan 0.000 0.465 120 S N 1.234 116.906 115.700 -0.046 0.000 2.402 120 S HA -0.096 4.374 4.470 -0.000 0.000 0.229 120 S C 1.999 176.574 174.600 -0.041 0.000 1.021 120 S CA 1.269 59.454 58.200 -0.025 0.000 0.974 120 S CB -0.354 62.851 63.200 0.008 0.000 0.800 120 S HN 0.914 nan 8.310 nan 0.000 0.484 121 K N 1.753 122.111 120.400 -0.069 0.000 2.209 121 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 121 K C 1.946 178.513 176.600 -0.056 0.000 1.048 121 K CA 1.574 57.818 56.287 -0.071 0.000 0.940 121 K CB -0.500 31.934 32.500 -0.109 0.000 0.729 121 K HN 0.403 nan 8.250 nan 0.000 0.451 122 S N 1.177 116.843 115.700 -0.056 0.000 2.474 122 S HA -0.016 4.453 4.470 -0.000 0.000 0.235 122 S C 1.862 176.448 174.600 -0.022 0.000 0.997 122 S CA 0.433 58.608 58.200 -0.042 0.000 0.949 122 S CB -0.438 62.734 63.200 -0.046 0.000 0.766 122 S HN 0.349 nan 8.310 nan 0.000 0.517 123 L N 0.457 121.669 121.223 -0.018 0.000 2.375 123 L HA 0.186 4.526 4.340 -0.000 0.000 0.215 123 L C 2.279 179.154 176.870 0.009 0.000 1.108 123 L CA 0.231 55.071 54.840 -0.000 0.000 0.830 123 L CB -0.548 41.508 42.059 -0.006 0.000 0.959 123 L HN 0.296 nan 8.230 nan 0.000 0.457 124 L N 0.942 122.163 121.223 -0.003 0.000 1.990 124 L HA -0.177 4.163 4.340 -0.000 0.000 0.213 124 L C -0.064 176.811 176.870 0.007 0.000 1.072 124 L CA 1.651 56.492 54.840 0.001 0.000 0.755 124 L CB -2.027 40.026 42.059 -0.010 0.000 0.889 124 L HN 0.297 nan 8.230 nan 0.000 0.432 125 P HA -0.082 nan 4.420 nan 0.000 0.237 125 P C 1.458 178.769 177.300 0.019 0.000 1.178 125 P CA 1.116 64.219 63.100 0.006 0.000 0.766 125 P CB 0.179 31.879 31.700 -0.000 0.000 0.876 126 L N -1.167 120.077 121.223 0.035 0.000 2.607 126 L HA 0.185 4.525 4.340 -0.000 0.000 0.228 126 L C 1.133 178.053 176.870 0.083 0.000 1.123 126 L CA -0.188 54.695 54.840 0.072 0.000 0.890 126 L CB -0.264 41.851 42.059 0.093 0.000 1.103 126 L HN -0.119 nan 8.230 nan 0.000 0.468 127 L N 3.210 124.460 121.223 0.045 0.000 2.360 127 L HA 0.222 4.562 4.340 -0.000 0.000 0.276 127 L C -1.899 174.953 176.870 -0.031 0.000 1.121 127 L CA -1.582 53.276 54.840 0.029 0.000 0.845 127 L CB 0.240 42.329 42.059 0.051 0.000 1.143 127 L HN -0.117 nan 8.230 nan 0.000 0.452 128 P HA 0.139 nan 4.420 nan 0.000 0.285 128 P C -0.939 176.347 177.300 -0.023 0.000 1.259 128 P CA -0.668 62.310 63.100 -0.202 0.000 0.794 128 P CB 0.957 32.312 31.700 -0.576 0.000 0.940 129 Q N 1.033 120.794 119.800 -0.065 0.000 2.311 129 Q HA 0.469 4.809 4.340 -0.000 0.000 0.272 129 Q C 0.621 176.524 176.000 -0.161 0.000 1.012 129 Q CA 0.856 56.600 55.803 -0.098 0.000 0.891 129 Q CB 0.982 29.662 28.738 -0.096 0.000 1.201 129 Q HN 0.830 nan 8.270 nan 0.000 0.391 130 G N 1.823 110.389 108.800 -0.389 0.000 2.494 130 G HA2 0.565 4.525 3.960 -0.000 0.000 0.308 130 G HA3 0.565 4.525 3.960 -0.000 0.000 0.308 130 G C -1.502 172.961 174.900 -0.728 0.000 1.263 130 G CA -0.770 44.072 45.100 -0.430 0.000 0.840 130 G HN 0.597 nan 8.290 nan 0.000 0.479 131 R N -1.309 118.905 120.500 -0.477 0.000 2.764 131 R HA 0.821 5.161 4.340 -0.000 0.000 0.270 131 R C 0.227 176.516 176.300 -0.018 0.000 1.014 131 R CA -0.160 55.743 56.100 -0.328 0.000 0.904 131 R CB 1.449 31.645 30.300 -0.175 0.000 1.236 131 R HN 2.503 nan 8.270 nan 0.000 0.466 132 G N 0.150 108.986 108.800 0.061 0.000 2.384 132 G HA2 -0.079 3.880 3.960 -0.000 0.000 0.204 132 G HA3 -0.079 3.880 3.960 -0.000 0.000 0.204 132 G C -1.424 173.614 174.900 0.230 0.000 1.237 132 G CA -0.413 44.772 45.100 0.142 0.000 1.060 132 G HN 0.523 nan 8.290 nan 0.000 0.514 133 V N 1.209 121.234 119.914 0.184 0.000 2.432 133 V HA 0.633 4.753 4.120 -0.000 0.000 0.275 133 V C 0.897 177.057 176.094 0.109 0.000 1.043 133 V CA 0.340 62.726 62.300 0.144 0.000 0.925 133 V CB 0.998 32.875 31.823 0.089 0.000 0.985 133 V HN 1.914 nan 8.190 nan 0.000 0.466 134 A N 4.605 127.460 122.820 0.060 0.000 2.277 134 A HA 0.803 5.123 4.320 -0.000 0.000 0.318 134 A C 0.258 177.850 177.584 0.013 0.000 1.339 134 A CA -0.375 51.609 52.037 -0.089 0.000 0.875 134 A CB 0.590 19.453 19.000 -0.229 0.000 1.158 134 A HN 1.158 nan 8.150 nan 0.000 0.514 135 A N 2.379 125.251 122.820 0.087 0.000 2.362 135 A HA 0.577 4.897 4.320 -0.000 0.000 0.276 135 A C -0.481 177.167 177.584 0.107 0.000 1.153 135 A CA -0.251 51.885 52.037 0.165 0.000 0.813 135 A CB 0.160 19.347 19.000 0.312 0.000 1.081 135 A HN 1.490 nan 8.150 nan 0.000 0.507 136 L N 2.672 123.932 121.223 0.060 0.000 2.342 136 L HA 0.331 4.671 4.340 -0.000 0.000 0.276 136 L C -0.039 176.845 176.870 0.024 0.000 0.997 136 L CA -0.199 54.620 54.840 -0.035 0.000 0.838 136 L CB 1.595 43.637 42.059 -0.027 0.000 1.224 136 L HN 0.769 nan 8.230 nan 0.000 0.416 137 Q N 5.485 125.270 119.800 -0.024 0.000 2.307 137 Q HA 0.338 4.678 4.340 -0.000 0.000 0.259 137 Q C -1.460 174.586 176.000 0.078 0.000 0.998 137 Q CA -0.033 55.834 55.803 0.107 0.000 0.923 137 Q CB 0.730 29.569 28.738 0.169 0.000 1.196 137 Q HN 0.815 nan 8.270 nan 0.000 0.416 138 L N 4.171 125.448 121.223 0.090 0.000 2.331 138 L HA 0.372 4.712 4.340 -0.000 0.000 0.268 138 L C -0.147 176.786 176.870 0.106 0.000 1.015 138 L CA -1.012 53.843 54.840 0.024 0.000 0.807 138 L CB 0.979 42.998 42.059 -0.066 0.000 1.293 138 L HN 0.672 nan 8.230 nan 0.000 0.451 139 Y N -1.379 118.949 120.300 0.046 0.000 2.699 139 Y HA 0.638 5.188 4.550 0.000 0.000 0.282 139 Y C 0.675 176.633 175.900 0.097 0.000 1.058 139 Y CA -0.257 57.877 58.100 0.056 0.000 1.194 139 Y CB 0.363 38.830 38.460 0.012 0.000 1.193 139 Y HN 0.684 nan 8.280 nan 0.000 0.562 140 G N 0.821 109.652 108.800 0.052 0.000 2.284 140 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.201 140 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.201 140 G C -0.122 174.838 174.900 0.100 0.000 0.998 140 G CA -0.141 45.070 45.100 0.185 0.000 0.651 140 G HN 0.582 nan 8.290 nan 0.000 0.489 141 K N -0.200 120.142 120.400 -0.097 0.000 2.536 141 K HA 0.718 5.038 4.320 -0.000 0.000 0.269 141 K C -3.473 173.067 176.600 -0.101 0.000 0.965 141 K CA -2.062 54.216 56.287 -0.014 0.000 0.860 141 K CB 2.587 35.134 32.500 0.079 0.000 1.423 141 K HN 0.002 nan 8.250 nan 0.000 0.438 142 P HA 0.180 nan 4.420 nan 0.000 0.274 142 P C -0.898 176.378 177.300 -0.039 0.000 1.237 142 P CA -0.521 62.563 63.100 -0.027 0.000 0.793 142 P CB 0.471 32.179 31.700 0.014 0.000 0.977 143 L N 3.477 124.677 121.223 -0.039 0.000 2.445 143 L HA 0.274 4.614 4.340 -0.000 0.000 0.252 143 L C -1.703 175.173 176.870 0.010 0.000 1.105 143 L CA -1.656 53.173 54.840 -0.018 0.000 0.943 143 L CB 1.440 43.477 42.059 -0.037 0.000 1.277 143 L HN 0.230 nan 8.230 nan 0.000 0.465 144 P HA -0.251 nan 4.420 nan 0.000 0.216 144 P C 1.720 179.035 177.300 0.025 0.000 1.154 144 P CA 1.077 64.194 63.100 0.029 0.000 0.865 144 P CB 0.382 32.106 31.700 0.041 0.000 0.789 145 L N -1.358 119.880 121.223 0.025 0.000 1.990 145 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 145 L C 2.145 179.022 176.870 0.011 0.000 1.072 145 L CA 2.062 56.911 54.840 0.014 0.000 0.755 145 L CB -1.402 40.660 42.059 0.004 0.000 0.889 145 L HN -0.118 nan 8.230 nan 0.000 0.432 146 L N -0.565 120.663 121.223 0.009 0.000 2.072 146 L HA -0.132 4.208 4.340 -0.000 0.000 0.205 146 L C 2.502 179.379 176.870 0.012 0.000 1.079 146 L CA 1.619 56.462 54.840 0.005 0.000 0.752 146 L CB -0.825 41.231 42.059 -0.004 0.000 0.906 146 L HN 0.366 nan 8.230 nan 0.000 0.436 147 E N -0.782 119.426 120.200 0.014 0.000 2.051 147 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 147 E C 1.860 178.479 176.600 0.033 0.000 0.991 147 E CA 1.222 57.636 56.400 0.023 0.000 0.799 147 E CB -0.109 29.603 29.700 0.020 0.000 0.748 147 E HN 0.478 nan 8.360 nan 0.000 0.449 148 N N 0.811 119.528 118.700 0.028 0.000 2.106 148 N HA -0.121 4.619 4.740 -0.000 0.000 0.188 148 N C 1.752 177.283 175.510 0.034 0.000 1.029 148 N CA 1.289 54.357 53.050 0.029 0.000 0.848 148 N CB -0.453 38.047 38.487 0.023 0.000 1.007 148 N HN 0.124 nan 8.380 nan 0.000 0.423 149 A N 1.473 124.312 122.820 0.032 0.000 1.908 149 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 149 A C 2.407 180.034 177.584 0.071 0.000 1.181 149 A CA 1.014 53.074 52.037 0.038 0.000 0.627 149 A CB -0.829 18.187 19.000 0.026 0.000 0.818 149 A HN 0.215 nan 8.150 nan 0.000 0.445 150 L N -0.913 120.360 121.223 0.083 0.000 2.046 150 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 150 L C 3.110 180.105 176.870 0.209 0.000 1.077 150 L CA 1.161 56.099 54.840 0.163 0.000 0.747 150 L CB -0.520 41.595 42.059 0.093 0.000 0.896 150 L HN 0.453 nan 8.230 nan 0.000 0.432 151 A N -0.216 122.673 122.820 0.115 0.000 1.930 151 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 151 A C 2.107 179.714 177.584 0.039 0.000 1.175 151 A CA 1.468 53.553 52.037 0.080 0.000 0.627 151 A CB -0.409 18.621 19.000 0.051 0.000 0.815 151 A HN 0.463 nan 8.150 nan 0.000 0.443 152 E N -0.671 119.550 120.200 0.036 0.000 2.268 152 E HA -0.102 4.248 4.350 -0.000 0.000 0.195 152 E C 1.194 177.788 176.600 -0.009 0.000 0.995 152 E CA 0.421 56.827 56.400 0.010 0.000 0.836 152 E CB -0.015 29.693 29.700 0.012 0.000 0.763 152 E HN 0.264 nan 8.360 nan 0.000 0.491 153 R N -0.322 120.186 120.500 0.013 0.000 2.426 153 R HA 0.110 4.450 4.340 -0.000 0.000 0.263 153 R C 0.819 176.963 176.300 -0.260 0.000 0.961 153 R CA 0.540 56.610 56.100 -0.050 0.000 1.086 153 R CB 0.762 31.099 30.300 0.063 0.000 1.186 153 R HN 0.304 nan 8.270 nan 0.000 0.537 154 G N 0.163 108.834 108.800 -0.214 0.000 2.176 154 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.232 154 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.232 154 G C -0.174 174.516 174.900 -0.349 0.000 0.986 154 G CA -0.243 44.672 45.100 -0.309 0.000 0.643 154 G HN 0.319 nan 8.290 nan 0.000 0.522 155 Y N -0.076 120.221 120.300 -0.005 0.000 2.432 155 Y HA 0.734 5.284 4.550 0.000 0.000 0.322 155 Y C 1.162 177.067 175.900 0.009 0.000 1.246 155 Y CA -0.824 57.279 58.100 0.005 0.000 1.268 155 Y CB 0.878 39.345 38.460 0.012 0.000 1.276 155 Y HN 0.034 nan 8.280 nan 0.000 0.499 156 R N 0.917 121.535 120.500 0.197 0.000 2.265 156 R HA 0.461 4.801 4.340 -0.000 0.000 0.328 156 R C -1.358 175.010 176.300 0.114 0.000 0.969 156 R CA -0.615 55.554 56.100 0.114 0.000 0.832 156 R CB 1.071 31.419 30.300 0.081 0.000 1.139 156 R HN 0.372 nan 8.270 nan 0.000 0.457 157 V N 4.580 124.547 119.914 0.089 0.000 2.637 157 V HA 0.085 4.205 4.120 -0.000 0.000 0.296 157 V C -0.123 176.005 176.094 0.056 0.000 1.046 157 V CA -0.251 62.089 62.300 0.066 0.000 1.066 157 V CB 1.055 32.909 31.823 0.051 0.000 0.968 157 V HN 0.496 nan 8.190 nan 0.000 0.483 158 L N 8.656 129.913 121.223 0.056 0.000 2.384 158 L HA 0.563 4.903 4.340 -0.000 0.000 0.261 158 L C -2.324 174.585 176.870 0.065 0.000 1.024 158 L CA -1.726 53.148 54.840 0.056 0.000 0.899 158 L CB 1.631 43.726 42.059 0.060 0.000 1.243 158 L HN 0.421 nan 8.230 nan 0.000 0.449 159 P HA 0.167 nan 4.420 nan 0.000 0.276 159 P C -1.086 176.275 177.300 0.103 0.000 1.235 159 P CA -0.025 63.115 63.100 0.067 0.000 0.772 159 P CB 1.104 32.833 31.700 0.049 0.000 0.871 160 L N 4.549 125.857 121.223 0.142 0.000 2.366 160 L HA 0.518 4.858 4.340 -0.000 0.000 0.266 160 L C 0.333 177.361 176.870 0.264 0.000 1.010 160 L CA -0.067 54.919 54.840 0.242 0.000 0.879 160 L CB 0.973 43.189 42.059 0.261 0.000 1.228 160 L HN 0.326 nan 8.230 nan 0.000 0.439 161 M N 5.221 124.966 119.600 0.241 0.000 2.124 161 M HA 0.329 4.809 4.480 -0.000 0.000 0.280 161 M C -1.936 174.221 176.300 -0.238 0.000 0.954 161 M CA -1.496 53.823 55.300 0.031 0.000 0.958 161 M CB 2.996 35.613 32.600 0.029 0.000 1.611 161 M HN 0.124 nan 8.290 nan 0.000 0.449 162 P HA -0.020 nan 4.420 nan 0.000 0.220 162 P C -0.695 176.043 177.300 -0.937 0.000 1.152 162 P CA 1.237 63.540 63.100 -1.328 0.000 0.812 162 P CB 0.328 31.100 31.700 -1.546 0.000 0.792 163 Y N -1.132 119.044 120.300 -0.206 0.000 2.545 163 Y HA 0.601 5.151 4.550 -0.000 0.000 0.348 163 Y C 0.490 176.335 175.900 -0.091 0.000 1.002 163 Y CA -1.294 56.723 58.100 -0.140 0.000 1.039 163 Y CB 1.541 39.910 38.460 -0.151 0.000 1.271 163 Y HN -0.329 nan 8.280 nan 0.000 0.467 164 R N 1.620 122.160 120.500 0.067 0.000 2.437 164 R HA 0.427 4.767 4.340 -0.000 0.000 0.310 164 R C -1.685 174.626 176.300 0.018 0.000 0.955 164 R CA -0.328 55.807 56.100 0.058 0.000 0.851 164 R CB 0.431 30.759 30.300 0.047 0.000 1.161 164 R HN 0.698 nan 8.270 nan 0.000 0.446 165 H N 4.904 124.072 119.070 0.162 0.000 2.457 165 H HA 0.424 4.980 4.556 -0.000 0.000 0.335 165 H C -0.600 174.896 175.328 0.279 0.000 1.115 165 H CA -0.521 55.666 56.048 0.231 0.000 1.219 165 H CB 1.528 31.459 29.762 0.282 0.000 1.471 165 H HN 0.405 nan 8.280 nan 0.000 0.491 166 L N 5.141 126.519 121.223 0.258 0.000 2.346 166 L HA 0.390 4.730 4.340 -0.000 0.000 0.274 166 L C -2.266 174.410 176.870 -0.323 0.000 1.007 166 L CA -1.992 52.837 54.840 -0.018 0.000 0.818 166 L CB 2.572 44.613 42.059 -0.030 0.000 1.284 166 L HN 0.393 nan 8.230 nan 0.000 0.424 167 P HA 0.086 nan 4.420 nan 0.000 0.279 167 P C -1.376 175.699 177.300 -0.376 0.000 1.252 167 P CA -0.366 62.164 63.100 -0.950 0.000 0.811 167 P CB 1.407 32.367 31.700 -1.233 0.000 1.035 168 D N 2.327 122.581 120.400 -0.243 0.000 2.485 168 D HA 0.214 4.854 4.640 -0.000 0.000 0.221 168 D C -1.706 174.522 176.300 -0.120 0.000 1.112 168 D CA -2.522 51.400 54.000 -0.129 0.000 0.911 168 D CB 0.417 41.174 40.800 -0.072 0.000 1.019 168 D HN 0.019 nan 8.370 nan 0.000 0.516 169 P HA -0.174 nan 4.420 nan 0.000 0.215 169 P C 0.855 178.115 177.300 -0.068 0.000 1.163 169 P CA 1.332 64.375 63.100 -0.096 0.000 0.894 169 P CB 0.463 32.114 31.700 -0.082 0.000 0.791 170 E N -0.799 119.370 120.200 -0.052 0.000 2.077 170 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 170 E C 2.300 178.886 176.600 -0.023 0.000 0.989 170 E CA 1.572 57.952 56.400 -0.034 0.000 0.800 170 E CB -1.540 28.145 29.700 -0.024 0.000 0.746 170 E HN 0.238 nan 8.360 nan 0.000 0.452 171 G N 0.739 109.526 108.800 -0.022 0.000 2.418 171 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.217 171 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.217 171 G C 1.653 176.549 174.900 -0.008 0.000 1.158 171 G CA 0.751 45.855 45.100 0.007 0.000 0.771 171 G HN 0.197 nan 8.290 nan 0.000 0.545 172 I N 0.380 120.921 120.570 -0.049 0.000 2.208 172 I HA -0.156 4.014 4.170 -0.000 0.000 0.245 172 I C 2.680 178.733 176.117 -0.106 0.000 1.097 172 I CA 0.754 62.006 61.300 -0.080 0.000 1.363 172 I CB -0.156 37.791 38.000 -0.088 0.000 1.051 172 I HN 0.137 nan 8.210 nan 0.000 0.413 173 L N -0.044 121.129 121.223 -0.083 0.000 2.093 173 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 173 L C 2.728 179.543 176.870 -0.091 0.000 1.085 173 L CA 1.216 56.003 54.840 -0.087 0.000 0.755 173 L CB -0.538 41.484 42.059 -0.061 0.000 0.904 173 L HN 0.168 nan 8.230 nan 0.000 0.435 174 R N -0.336 120.134 120.500 -0.050 0.000 2.081 174 R HA -0.174 4.165 4.340 -0.000 0.000 0.235 174 R C 2.209 178.389 176.300 -0.199 0.000 1.131 174 R CA 1.211 57.301 56.100 -0.017 0.000 0.960 174 R CB -0.487 29.893 30.300 0.134 0.000 0.856 174 R HN 0.179 nan 8.270 nan 0.000 0.436 175 L N 1.557 122.603 121.223 -0.294 0.000 2.046 175 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 175 L C 2.169 178.742 176.870 -0.496 0.000 1.077 175 L CA 1.844 56.277 54.840 -0.678 0.000 0.747 175 L CB -0.611 41.193 42.059 -0.425 0.000 0.896 175 L HN 0.162 nan 8.230 nan 0.000 0.432 176 E N -0.411 119.602 120.200 -0.312 0.000 2.058 176 E HA -0.280 4.070 4.350 -0.000 0.000 0.194 176 E C 1.990 178.456 176.600 -0.223 0.000 0.997 176 E CA 1.807 58.051 56.400 -0.259 0.000 0.801 176 E CB -0.154 29.422 29.700 -0.207 0.000 0.746 176 E HN 0.671 nan 8.360 nan 0.000 0.450 177 E N -0.010 120.076 120.200 -0.190 0.000 2.058 177 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 177 E C 2.073 178.577 176.600 -0.160 0.000 0.997 177 E CA 0.959 57.276 56.400 -0.138 0.000 0.801 177 E CB -0.181 29.465 29.700 -0.089 0.000 0.746 177 E HN 0.368 nan 8.360 nan 0.000 0.450 178 A N 1.235 123.902 122.820 -0.256 0.000 1.902 178 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 178 A C 2.221 179.670 177.584 -0.226 0.000 1.181 178 A CA 1.090 52.974 52.037 -0.255 0.000 0.623 178 A CB -0.655 18.028 19.000 -0.529 0.000 0.818 178 A HN 0.120 nan 8.150 nan 0.000 0.443 179 L N -1.169 119.883 121.223 -0.285 0.000 2.017 179 L HA -0.183 4.157 4.340 -0.000 0.000 0.208 179 L C 2.324 179.117 176.870 -0.127 0.000 1.073 179 L CA 0.895 55.614 54.840 -0.202 0.000 0.745 179 L CB -0.516 41.411 42.059 -0.220 0.000 0.894 179 L HN 0.287 nan 8.230 nan 0.000 0.432 180 L N -0.685 120.464 121.223 -0.123 0.000 2.291 180 L HA -0.089 4.251 4.340 -0.000 0.000 0.214 180 L C 2.328 179.162 176.870 -0.059 0.000 1.120 180 L CA 1.427 56.218 54.840 -0.081 0.000 0.799 180 L CB -0.607 41.404 42.059 -0.079 0.000 0.925 180 L HN 0.103 nan 8.230 nan 0.000 0.446 181 R N -0.358 120.104 120.500 -0.064 0.000 2.310 181 R HA 0.209 4.548 4.340 -0.000 0.000 0.202 181 R C 0.945 177.227 176.300 -0.030 0.000 0.933 181 R CA 0.603 56.680 56.100 -0.040 0.000 1.054 181 R CB -0.041 30.239 30.300 -0.034 0.000 0.985 181 R HN 0.376 nan 8.270 nan 0.000 0.489 182 G N 1.954 110.731 108.800 -0.038 0.000 2.198 182 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.257 182 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.257 182 G C 0.248 175.139 174.900 -0.015 0.000 1.042 182 G CA 0.303 45.387 45.100 -0.026 0.000 0.791 182 G HN 0.462 nan 8.290 nan 0.000 0.502 183 E N -1.320 118.868 120.200 -0.020 0.000 2.474 183 E HA 0.327 4.677 4.350 -0.000 0.000 0.195 183 E C 0.439 177.053 176.600 0.023 0.000 1.039 183 E CA 0.176 56.583 56.400 0.012 0.000 0.881 183 E CB 0.999 30.717 29.700 0.030 0.000 0.970 183 E HN 0.361 nan 8.360 nan 0.000 0.486 184 V N 1.210 121.116 119.914 -0.015 0.000 2.709 184 V HA 0.115 4.235 4.120 -0.000 0.000 0.308 184 V C -0.073 176.001 176.094 -0.035 0.000 1.062 184 V CA -0.658 61.632 62.300 -0.017 0.000 0.901 184 V CB 2.083 33.862 31.823 -0.073 0.000 1.003 184 V HN 0.008 nan 8.190 nan 0.000 0.425 185 D N 2.254 122.635 120.400 -0.032 0.000 2.380 185 D HA 0.388 5.028 4.640 -0.000 0.000 0.212 185 D C 0.503 176.740 176.300 -0.104 0.000 1.021 185 D CA 0.967 54.937 54.000 -0.050 0.000 0.884 185 D CB 1.428 42.217 40.800 -0.019 0.000 1.001 185 D HN 0.669 nan 8.370 nan 0.000 0.506 186 A N 0.446 123.180 122.820 -0.144 0.000 2.574 186 A HA 0.587 4.906 4.320 -0.000 0.000 0.297 186 A C -2.040 175.412 177.584 -0.220 0.000 1.062 186 A CA -0.574 51.318 52.037 -0.241 0.000 0.686 186 A CB 1.780 20.497 19.000 -0.471 0.000 1.285 186 A HN 0.041 nan 8.150 nan 0.000 0.403 187 L N 1.471 122.556 121.223 -0.231 0.000 2.406 187 L HA 0.830 5.170 4.340 -0.000 0.000 0.272 187 L C -0.111 176.542 176.870 -0.362 0.000 0.980 187 L CA -0.212 54.443 54.840 -0.308 0.000 0.831 187 L CB 1.558 43.404 42.059 -0.356 0.000 1.253 187 L HN 1.195 nan 8.230 nan 0.000 0.406 188 A N 4.996 127.609 122.820 -0.346 0.000 2.260 188 A HA 0.708 5.028 4.320 -0.000 0.000 0.308 188 A C -1.170 176.238 177.584 -0.292 0.000 1.254 188 A CA -0.214 51.707 52.037 -0.194 0.000 0.874 188 A CB -0.161 18.838 19.000 -0.002 0.000 1.153 188 A HN 0.560 nan 8.150 nan 0.000 0.527 189 F N 2.194 122.148 119.950 0.007 0.000 2.427 189 F HA 0.376 4.903 4.527 -0.000 0.000 0.346 189 F C 1.324 177.132 175.800 0.012 0.000 1.120 189 F CA -0.469 57.519 58.000 -0.020 0.000 1.033 189 F CB 2.057 41.043 39.000 -0.023 0.000 1.126 189 F HN 0.430 nan 8.300 nan 0.000 0.462 190 V N 0.146 120.159 119.914 0.165 0.000 3.590 190 V HA 0.620 4.739 4.120 -0.000 0.000 0.265 190 V C 0.549 176.685 176.094 0.071 0.000 1.239 190 V CA 0.507 62.886 62.300 0.132 0.000 1.117 190 V CB -0.466 31.449 31.823 0.153 0.000 0.818 190 V HN 0.685 nan 8.190 nan 0.000 0.451 191 A N -0.756 122.092 122.820 0.047 0.000 2.549 191 A HA 0.874 5.194 4.320 -0.000 0.000 0.297 191 A C 0.825 178.366 177.584 -0.071 0.000 1.061 191 A CA -0.010 52.006 52.037 -0.036 0.000 0.690 191 A CB 1.464 20.412 19.000 -0.087 0.000 1.287 191 A HN 0.709 nan 8.150 nan 0.000 0.402 192 A N 1.141 123.883 122.820 -0.132 0.000 2.019 192 A HA -0.067 4.253 4.320 -0.000 0.000 0.219 192 A C 1.711 179.191 177.584 -0.174 0.000 1.164 192 A CA 1.833 53.769 52.037 -0.169 0.000 0.644 192 A CB -0.572 18.294 19.000 -0.224 0.000 0.805 192 A HN 1.110 nan 8.150 nan 0.000 0.449 193 I N -0.683 119.760 120.570 -0.212 0.000 2.614 193 I HA -0.266 3.904 4.170 -0.000 0.000 0.258 193 I C 2.345 178.170 176.117 -0.487 0.000 1.189 193 I CA 1.106 62.182 61.300 -0.373 0.000 1.462 193 I CB -0.104 37.598 38.000 -0.496 0.000 1.092 193 I HN 0.457 nan 8.210 nan 0.000 0.442 194 Q N -0.576 119.099 119.800 -0.209 0.000 2.172 194 Q HA -0.123 4.217 4.340 -0.000 0.000 0.200 194 Q C 2.229 178.287 176.000 0.096 0.000 0.964 194 Q CA 1.280 57.095 55.803 0.020 0.000 0.855 194 Q CB 0.087 28.915 28.738 0.151 0.000 0.918 194 Q HN 0.396 nan 8.270 nan 0.000 0.444 195 V N 1.278 121.127 119.914 -0.108 0.000 2.358 195 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 195 V C 1.809 177.820 176.094 -0.138 0.000 1.047 195 V CA 1.869 63.967 62.300 -0.337 0.000 1.035 195 V CB -0.375 31.132 31.823 -0.527 0.000 0.658 195 V HN 0.340 nan 8.190 nan 0.000 0.452 196 E N -0.432 119.710 120.200 -0.097 0.000 2.072 196 E HA -0.145 4.204 4.350 -0.000 0.000 0.191 196 E C 2.153 178.799 176.600 0.076 0.000 0.985 196 E CA 1.231 57.630 56.400 -0.003 0.000 0.801 196 E CB -0.221 29.536 29.700 0.096 0.000 0.750 196 E HN 0.608 nan 8.360 nan 0.000 0.452 197 F N 0.515 120.453 119.950 -0.020 0.000 2.134 197 F HA -0.211 4.316 4.527 0.000 0.000 0.299 197 F C 2.384 178.129 175.800 -0.092 0.000 1.097 197 F CA -0.028 57.952 58.000 -0.033 0.000 1.264 197 F CB -0.019 38.972 39.000 -0.016 0.000 1.001 197 F HN 0.116 nan 8.300 nan 0.000 0.479 198 L N -0.014 121.263 121.223 0.090 0.000 1.976 198 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 198 L C 1.945 178.625 176.870 -0.316 0.000 1.071 198 L CA 1.937 56.717 54.840 -0.100 0.000 0.746 198 L CB -1.210 40.808 42.059 -0.069 0.000 0.890 198 L HN -0.027 nan 8.230 nan 0.000 0.432 199 F N 0.205 119.847 119.950 -0.514 0.000 2.293 199 F HA -0.123 4.404 4.527 -0.000 0.000 0.300 199 F C 2.447 177.854 175.800 -0.655 0.000 1.086 199 F CA 1.478 58.966 58.000 -0.853 0.000 1.375 199 F CB -0.276 37.515 39.000 -2.016 0.000 1.045 199 F HN 0.248 nan 8.300 nan 0.000 0.516 200 E N -0.838 119.223 120.200 -0.232 0.000 2.230 200 E HA -0.021 4.328 4.350 -0.000 0.000 0.192 200 E C 2.278 178.877 176.600 -0.002 0.000 0.987 200 E CA 0.716 57.117 56.400 0.001 0.000 0.841 200 E CB -0.236 29.551 29.700 0.145 0.000 0.783 200 E HN 0.386 nan 8.360 nan 0.000 0.481 201 G N 0.479 109.248 108.800 -0.052 0.000 3.126 201 G HA2 0.299 4.259 3.960 -0.000 0.000 0.224 201 G HA3 0.299 4.259 3.960 -0.000 0.000 0.224 201 G C 0.285 175.131 174.900 -0.090 0.000 1.142 201 G CA 0.104 45.168 45.100 -0.061 0.000 0.759 201 G HN 0.189 nan 8.290 nan 0.000 0.550 202 A N 0.238 122.979 122.820 -0.130 0.000 2.327 202 A HA 0.565 4.885 4.320 -0.000 0.000 0.283 202 A C 1.190 178.726 177.584 -0.080 0.000 1.127 202 A CA -0.398 51.549 52.037 -0.149 0.000 0.810 202 A CB 0.861 19.703 19.000 -0.264 0.000 1.066 202 A HN 0.214 nan 8.150 nan 0.000 0.492 203 K N 0.215 120.573 120.400 -0.070 0.000 2.097 203 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 203 K C -0.206 176.385 176.600 -0.016 0.000 1.050 203 K CA 1.283 57.549 56.287 -0.035 0.000 0.938 203 K CB 0.223 32.701 32.500 -0.036 0.000 0.718 203 K HN 0.705 nan 8.250 nan 0.000 0.442 204 D N -0.112 120.269 120.400 -0.031 0.000 2.412 204 D HA 0.109 4.749 4.640 -0.000 0.000 0.276 204 D C -2.002 174.305 176.300 0.011 0.000 1.196 204 D CA -2.115 51.885 54.000 0.000 0.000 0.905 204 D CB 1.211 42.007 40.800 -0.007 0.000 1.081 204 D HN -0.107 nan 8.370 nan 0.000 0.502 205 P HA -0.176 nan 4.420 nan 0.000 0.218 205 P C 1.402 178.855 177.300 0.256 0.000 1.148 205 P CA 0.682 63.898 63.100 0.193 0.000 0.822 205 P CB 0.758 32.678 31.700 0.367 0.000 0.784 206 K N 0.380 120.885 120.400 0.175 0.000 2.002 206 K HA -0.108 4.212 4.320 -0.000 0.000 0.209 206 K C 2.211 178.880 176.600 0.116 0.000 1.048 206 K CA 1.574 57.950 56.287 0.149 0.000 0.930 206 K CB -0.572 31.988 32.500 0.099 0.000 0.714 206 K HN -0.039 nan 8.250 nan 0.000 0.438 207 A N 1.371 124.231 122.820 0.067 0.000 1.933 207 A HA -0.149 4.171 4.320 -0.000 0.000 0.218 207 A C 2.020 179.623 177.584 0.032 0.000 1.175 207 A CA 1.210 53.270 52.037 0.038 0.000 0.628 207 A CB -0.531 18.474 19.000 0.007 0.000 0.814 207 A HN 0.397 nan 8.150 nan 0.000 0.444 208 L N 0.055 121.286 121.223 0.014 0.000 2.017 208 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 208 L C 2.422 179.359 176.870 0.111 0.000 1.073 208 L CA 2.438 57.245 54.840 -0.055 0.000 0.745 208 L CB -0.729 41.153 42.059 -0.294 0.000 0.894 208 L HN 0.490 nan 8.230 nan 0.000 0.432 209 R N -0.422 120.261 120.500 0.304 0.000 2.091 209 R HA -0.193 4.147 4.340 -0.000 0.000 0.238 209 R C 2.117 178.536 176.300 0.198 0.000 1.136 209 R CA 1.966 58.289 56.100 0.372 0.000 0.959 209 R CB -0.230 30.272 30.300 0.337 0.000 0.856 209 R HN 0.553 nan 8.270 nan 0.000 0.437 210 E N -0.061 120.219 120.200 0.135 0.000 2.072 210 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 210 E C 2.007 178.650 176.600 0.072 0.000 0.985 210 E CA 1.111 57.565 56.400 0.089 0.000 0.801 210 E CB -0.128 29.612 29.700 0.066 0.000 0.750 210 E HN 0.477 nan 8.360 nan 0.000 0.452 211 A N 1.276 124.130 122.820 0.057 0.000 1.908 211 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 211 A C 2.117 179.729 177.584 0.048 0.000 1.181 211 A CA 1.121 53.176 52.037 0.031 0.000 0.627 211 A CB -0.639 18.358 19.000 -0.006 0.000 0.818 211 A HN 0.160 nan 8.150 nan 0.000 0.445 212 L N -0.172 121.104 121.223 0.087 0.000 2.622 212 L HA -0.029 4.310 4.340 -0.000 0.000 0.233 212 L C 1.241 178.183 176.870 0.121 0.000 1.156 212 L CA 0.307 55.218 54.840 0.118 0.000 0.866 212 L CB -0.278 41.902 42.059 0.202 0.000 0.980 212 L HN 0.347 nan 8.230 nan 0.000 0.448 213 N N -1.759 117.003 118.700 0.103 0.000 2.205 213 N HA 0.094 4.834 4.740 -0.000 0.000 0.201 213 N C 0.826 176.384 175.510 0.080 0.000 1.128 213 N CA 0.371 53.480 53.050 0.099 0.000 0.867 213 N CB 1.071 39.612 38.487 0.091 0.000 0.996 213 N HN 0.182 nan 8.380 nan 0.000 0.503 214 T N -0.323 114.268 114.554 0.061 0.000 3.482 214 T HA 0.066 4.415 4.350 -0.000 0.000 0.195 214 T C 1.497 176.212 174.700 0.024 0.000 0.940 214 T CA -0.156 61.971 62.100 0.046 0.000 1.044 214 T CB 0.615 69.509 68.868 0.044 0.000 1.209 214 T HN 0.149 nan 8.240 nan 0.000 0.318 215 R N 1.400 121.907 120.500 0.012 0.000 2.275 215 R HA 0.306 4.646 4.340 -0.000 0.000 0.199 215 R C -0.056 176.229 176.300 -0.024 0.000 0.989 215 R CA 0.410 56.507 56.100 -0.006 0.000 1.016 215 R CB -0.159 30.137 30.300 -0.007 0.000 0.918 215 R HN 0.210 nan 8.270 nan 0.000 0.473 216 V N 1.858 121.762 119.914 -0.016 0.000 2.444 216 V HA 0.265 4.385 4.120 -0.000 0.000 0.294 216 V C -0.653 175.427 176.094 -0.023 0.000 1.022 216 V CA -1.035 61.244 62.300 -0.035 0.000 0.850 216 V CB 1.807 33.613 31.823 -0.029 0.000 0.992 216 V HN 0.101 nan 8.190 nan 0.000 0.426 217 K N 3.521 123.867 120.400 -0.090 0.000 2.285 217 K HA 0.670 4.990 4.320 -0.000 0.000 0.286 217 K C 0.134 176.739 176.600 0.008 0.000 1.072 217 K CA 0.039 56.284 56.287 -0.069 0.000 0.913 217 K CB 1.372 33.662 32.500 -0.351 0.000 1.067 217 K HN 0.857 nan 8.250 nan 0.000 0.479 218 A N 4.725 127.638 122.820 0.155 0.000 2.320 218 A HA 0.439 4.759 4.320 -0.000 0.000 0.287 218 A C -0.515 177.211 177.584 0.237 0.000 1.181 218 A CA -0.614 51.559 52.037 0.227 0.000 0.831 218 A CB 0.009 19.196 19.000 0.311 0.000 1.102 218 A HN 0.694 nan 8.150 nan 0.000 0.513 219 L N 2.114 123.450 121.223 0.188 0.000 2.322 219 L HA 0.751 5.091 4.340 -0.000 0.000 0.281 219 L C 0.272 177.288 176.870 0.244 0.000 1.014 219 L CA -0.517 54.437 54.840 0.189 0.000 0.815 219 L CB 1.857 43.934 42.059 0.030 0.000 1.247 219 L HN 0.726 nan 8.230 nan 0.000 0.421 220 A N 2.885 125.816 122.820 0.184 0.000 2.355 220 A HA 0.762 5.082 4.320 -0.000 0.000 0.317 220 A C -0.714 176.919 177.584 0.082 0.000 1.094 220 A CA -0.531 51.590 52.037 0.141 0.000 0.764 220 A CB 1.827 20.864 19.000 0.063 0.000 1.230 220 A HN 0.408 nan 8.150 nan 0.000 0.448 221 V N 2.279 122.247 119.914 0.090 0.000 2.334 221 V HA 0.656 4.775 4.120 -0.000 0.000 0.267 221 V C 0.775 176.879 176.094 0.016 0.000 1.040 221 V CA 0.922 63.260 62.300 0.063 0.000 0.866 221 V CB -0.013 31.864 31.823 0.091 0.000 1.019 221 V HN 2.017 nan 8.190 nan 0.000 0.468 222 G N 4.546 113.337 108.800 -0.015 0.000 2.712 222 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.686 222 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.686 222 G C 0.032 174.900 174.900 -0.054 0.000 1.181 222 G CA -0.007 45.073 45.100 -0.034 0.000 0.762 222 G HN 0.715 nan 8.290 nan 0.000 0.641 223 R N 0.210 120.673 120.500 -0.062 0.000 2.189 223 R HA 0.155 4.495 4.340 -0.000 0.000 0.218 223 R C 2.570 178.823 176.300 -0.080 0.000 1.074 223 R CA 1.834 57.892 56.100 -0.070 0.000 0.991 223 R CB -0.141 30.119 30.300 -0.066 0.000 0.883 223 R HN 0.533 nan 8.270 nan 0.000 0.457 224 V N -0.316 119.544 119.914 -0.089 0.000 2.358 224 V HA -0.196 3.924 4.120 -0.000 0.000 0.246 224 V C 1.951 177.970 176.094 -0.127 0.000 1.047 224 V CA 2.193 64.420 62.300 -0.121 0.000 1.035 224 V CB -0.439 31.291 31.823 -0.154 0.000 0.658 224 V HN 0.391 nan 8.190 nan 0.000 0.452 225 T N 0.600 115.092 114.554 -0.104 0.000 2.788 225 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 225 T C 2.085 176.724 174.700 -0.101 0.000 1.044 225 T CA 1.580 63.621 62.100 -0.100 0.000 1.139 225 T CB -0.391 68.455 68.868 -0.038 0.000 0.867 225 T HN 0.564 nan 8.240 nan 0.000 0.454 226 A N 1.971 124.746 122.820 -0.075 0.000 1.902 226 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 226 A C 2.113 179.650 177.584 -0.078 0.000 1.181 226 A CA 1.666 53.663 52.037 -0.066 0.000 0.623 226 A CB -0.608 18.354 19.000 -0.063 0.000 0.818 226 A HN 0.325 nan 8.150 nan 0.000 0.443 227 D N 0.087 120.435 120.400 -0.087 0.000 2.144 227 D HA -0.033 4.607 4.640 -0.000 0.000 0.199 227 D C 2.204 178.446 176.300 -0.097 0.000 0.984 227 D CA 1.388 55.333 54.000 -0.091 0.000 0.834 227 D CB -0.410 40.333 40.800 -0.096 0.000 0.955 227 D HN 0.422 nan 8.370 nan 0.000 0.465 228 A N 0.572 123.332 122.820 -0.100 0.000 1.902 228 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 228 A C 2.365 179.926 177.584 -0.038 0.000 1.181 228 A CA 0.954 52.955 52.037 -0.061 0.000 0.623 228 A CB -0.734 18.209 19.000 -0.094 0.000 0.818 228 A HN 0.211 nan 8.150 nan 0.000 0.443 229 L N -1.212 119.940 121.223 -0.118 0.000 2.027 229 L HA -0.150 4.190 4.340 -0.000 0.000 0.206 229 L C 2.863 179.679 176.870 -0.090 0.000 1.074 229 L CA 0.995 55.758 54.840 -0.129 0.000 0.745 229 L CB -0.448 41.546 42.059 -0.109 0.000 0.898 229 L HN 0.262 nan 8.230 nan 0.000 0.433 230 R N 0.133 120.586 120.500 -0.078 0.000 2.105 230 R HA -0.217 4.123 4.340 -0.000 0.000 0.239 230 R C 2.065 178.292 176.300 -0.122 0.000 1.135 230 R CA 1.469 57.523 56.100 -0.077 0.000 0.967 230 R CB -0.526 29.733 30.300 -0.070 0.000 0.861 230 R HN 0.490 nan 8.270 nan 0.000 0.442 231 E N -0.433 119.674 120.200 -0.156 0.000 2.085 231 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 231 E C 0.698 177.044 176.600 -0.425 0.000 0.994 231 E CA 1.067 57.303 56.400 -0.274 0.000 0.801 231 E CB -0.073 29.450 29.700 -0.296 0.000 0.743 231 E HN 0.339 nan 8.360 nan 0.000 0.453 232 W N 0.157 121.219 121.300 -0.397 0.000 3.447 232 W HA 0.298 4.958 4.660 -0.000 0.000 0.348 232 W C 1.061 177.322 176.519 -0.430 0.000 1.220 232 W CA 0.529 57.519 57.345 -0.591 0.000 1.809 232 W CB 0.370 29.010 29.460 -1.366 0.000 1.040 232 W HN 0.296 nan 8.180 nan 0.000 0.735 233 G N 0.043 108.770 108.800 -0.122 0.000 2.143 233 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.248 233 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.248 233 G C -0.197 174.704 174.900 0.003 0.000 0.991 233 G CA 0.139 45.211 45.100 -0.047 0.000 0.689 233 G HN 0.080 nan 8.290 nan 0.000 0.522 234 V N 0.384 120.293 119.914 -0.008 0.000 2.483 234 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 234 V C 0.519 176.638 176.094 0.041 0.000 1.035 234 V CA -0.727 61.605 62.300 0.053 0.000 0.896 234 V CB 1.942 33.825 31.823 0.100 0.000 0.986 234 V HN 0.335 nan 8.190 nan 0.000 0.447 235 K N 5.646 126.089 120.400 0.072 0.000 2.281 235 K HA 0.441 4.761 4.320 -0.000 0.000 0.272 235 K C -2.618 174.050 176.600 0.113 0.000 1.048 235 K CA -1.737 54.592 56.287 0.069 0.000 0.898 235 K CB 1.290 33.833 32.500 0.071 0.000 1.128 235 K HN 0.381 nan 8.250 nan 0.000 0.460 236 P HA -0.066 nan 4.420 nan 0.000 0.265 236 P C -0.288 177.132 177.300 0.201 0.000 1.193 236 P CA -0.028 63.158 63.100 0.143 0.000 0.765 236 P CB 0.281 32.025 31.700 0.073 0.000 0.823 237 F N 3.539 123.576 119.950 0.146 0.000 2.293 237 F HA 0.104 4.632 4.527 0.001 0.000 0.297 237 F C 0.273 176.255 175.800 0.304 0.000 1.089 237 F CA 0.896 59.016 58.000 0.199 0.000 1.377 237 F CB 0.089 39.220 39.000 0.219 0.000 1.051 237 F HN 0.254 nan 8.300 nan 0.000 0.511 238 Y N -0.327 120.058 120.300 0.141 0.000 2.482 238 Y HA 0.521 5.070 4.550 -0.000 0.000 0.334 238 Y C -1.731 174.227 175.900 0.096 0.000 1.091 238 Y CA -1.807 56.336 58.100 0.071 0.000 1.027 238 Y CB 1.610 40.209 38.460 0.233 0.000 1.306 238 Y HN -0.334 nan 8.280 nan 0.000 0.446 239 V N 5.543 125.044 119.914 -0.688 0.000 2.349 239 V HA 0.232 4.352 4.120 -0.000 0.000 0.284 239 V C -0.625 175.092 176.094 -0.628 0.000 1.014 239 V CA -0.768 61.259 62.300 -0.455 0.000 0.826 239 V CB 1.210 32.879 31.823 -0.256 0.000 1.009 239 V HN 0.801 nan 8.190 nan 0.000 0.431 240 D N 3.391 123.588 120.400 -0.338 0.000 2.339 240 D HA 0.266 4.906 4.640 -0.000 0.000 0.245 240 D C 0.614 176.872 176.300 -0.070 0.000 1.115 240 D CA 0.089 54.017 54.000 -0.121 0.000 0.917 240 D CB 1.123 41.999 40.800 0.128 0.000 1.192 240 D HN 0.647 nan 8.370 nan 0.000 0.428 241 E N 0.882 121.069 120.200 -0.023 0.000 2.921 241 E HA 0.054 4.404 4.350 -0.000 0.000 0.203 241 E C 0.404 177.015 176.600 0.018 0.000 0.975 241 E CA 0.091 56.482 56.400 -0.014 0.000 1.225 241 E CB 0.698 30.378 29.700 -0.033 0.000 1.048 241 E HN 0.606 nan 8.360 nan 0.000 0.477 242 T N -1.960 112.621 114.554 0.045 0.000 3.015 242 T HA 0.058 4.408 4.350 -0.000 0.000 0.250 242 T C 0.656 175.387 174.700 0.051 0.000 1.057 242 T CA 0.095 62.226 62.100 0.052 0.000 1.066 242 T CB -0.030 68.882 68.868 0.073 0.000 0.959 242 T HN 0.169 nan 8.240 nan 0.000 0.488 243 E N 0.785 121.019 120.200 0.056 0.000 2.759 243 E HA -0.153 4.196 4.350 -0.000 0.000 0.280 243 E C -0.342 176.298 176.600 0.067 0.000 1.009 243 E CA 0.221 56.655 56.400 0.057 0.000 0.849 243 E CB -1.513 28.212 29.700 0.041 0.000 1.415 243 E HN 0.654 nan 8.360 nan 0.000 0.412 244 R N -0.464 120.085 120.500 0.082 0.000 2.855 244 R HA 0.556 4.895 4.340 -0.000 0.000 0.266 244 R C 0.956 177.318 176.300 0.103 0.000 1.034 244 R CA -0.907 55.242 56.100 0.081 0.000 0.944 244 R CB 0.806 31.148 30.300 0.069 0.000 1.219 244 R HN -0.087 nan 8.270 nan 0.000 0.474 245 L N 0.422 121.700 121.223 0.091 0.000 2.354 245 L HA 0.117 4.457 4.340 -0.000 0.000 0.212 245 L C 2.151 179.084 176.870 0.105 0.000 1.091 245 L CA 1.016 55.920 54.840 0.107 0.000 0.828 245 L CB -0.143 41.959 42.059 0.072 0.000 0.973 245 L HN 0.981 nan 8.230 nan 0.000 0.461 246 G N -0.462 108.384 108.800 0.077 0.000 2.422 246 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.218 246 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.218 246 G C 1.657 176.612 174.900 0.092 0.000 1.146 246 G CA 1.042 46.181 45.100 0.066 0.000 0.769 246 G HN 0.358 nan 8.290 nan 0.000 0.547 247 S N 0.219 115.985 115.700 0.110 0.000 2.406 247 S HA 0.010 4.480 4.470 -0.000 0.000 0.224 247 S C 2.095 176.820 174.600 0.208 0.000 1.030 247 S CA 0.708 58.989 58.200 0.136 0.000 0.958 247 S CB -0.221 63.056 63.200 0.128 0.000 0.811 247 S HN 0.246 nan 8.310 nan 0.000 0.489 248 L N 2.342 123.710 121.223 0.241 0.000 2.012 248 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 248 L C 1.967 179.037 176.870 0.334 0.000 1.073 248 L CA 1.720 56.771 54.840 0.351 0.000 0.748 248 L CB -0.680 41.547 42.059 0.280 0.000 0.891 248 L HN 0.261 nan 8.230 nan 0.000 0.431 249 L N -1.117 120.272 121.223 0.276 0.000 2.056 249 L HA -0.215 4.125 4.340 -0.000 0.000 0.207 249 L C 2.671 179.723 176.870 0.305 0.000 1.078 249 L CA 1.509 56.558 54.840 0.349 0.000 0.749 249 L CB -0.521 41.702 42.059 0.273 0.000 0.901 249 L HN 0.414 nan 8.230 nan 0.000 0.433 250 Q N -0.355 119.543 119.800 0.163 0.000 2.172 250 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 250 Q C 2.201 178.189 176.000 -0.020 0.000 0.964 250 Q CA 1.329 57.173 55.803 0.067 0.000 0.855 250 Q CB -0.123 28.642 28.738 0.045 0.000 0.918 250 Q HN 0.528 nan 8.270 nan 0.000 0.444 251 G N -0.183 108.593 108.800 -0.039 0.000 2.421 251 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.217 251 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.217 251 G C 1.105 175.543 174.900 -0.770 0.000 1.143 251 G CA 0.438 45.345 45.100 -0.321 0.000 0.784 251 G HN 0.428 nan 8.290 nan 0.000 0.541 252 F N 1.473 121.080 119.950 -0.572 0.000 2.206 252 F HA 0.168 4.695 4.527 -0.000 0.000 0.298 252 F C 2.347 178.144 175.800 -0.006 0.000 1.090 252 F CA 1.528 59.311 58.000 -0.362 0.000 1.323 252 F CB -0.180 38.785 39.000 -0.059 0.000 1.028 252 F HN 0.113 nan 8.300 nan 0.000 0.492 253 K N 0.081 120.179 120.400 -0.504 0.000 2.147 253 K HA -0.226 4.094 4.320 -0.000 0.000 0.205 253 K C 2.350 178.796 176.600 -0.256 0.000 1.049 253 K CA 1.160 57.269 56.287 -0.297 0.000 0.936 253 K CB -0.116 32.357 32.500 -0.044 0.000 0.722 253 K HN 0.161 nan 8.250 nan 0.000 0.446 254 R N 0.509 120.868 120.500 -0.235 0.000 2.062 254 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 254 R C 2.037 178.248 176.300 -0.148 0.000 1.136 254 R CA 1.771 57.774 56.100 -0.161 0.000 0.948 254 R CB -0.666 29.549 30.300 -0.141 0.000 0.845 254 R HN 0.258 nan 8.270 nan 0.000 0.430 255 A N 0.570 123.264 122.820 -0.210 0.000 1.940 255 A HA -0.120 4.200 4.320 -0.000 0.000 0.219 255 A C 2.173 179.791 177.584 0.057 0.000 1.176 255 A CA 1.247 53.210 52.037 -0.122 0.000 0.631 255 A CB -0.645 18.211 19.000 -0.240 0.000 0.814 255 A HN 0.355 nan 8.150 nan 0.000 0.446 256 L N -1.093 120.125 121.223 -0.009 0.000 2.131 256 L HA -0.175 4.164 4.340 -0.000 0.000 0.210 256 L C 2.692 179.561 176.870 -0.001 0.000 1.092 256 L CA 1.937 56.794 54.840 0.029 0.000 0.759 256 L CB -0.537 41.403 42.059 -0.198 0.000 0.903 256 L HN 0.488 nan 8.230 nan 0.000 0.435 257 Q N 0.083 119.852 119.800 -0.052 0.000 2.245 257 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 257 Q C 1.811 177.814 176.000 0.005 0.000 0.955 257 Q CA 1.189 56.977 55.803 -0.026 0.000 0.870 257 Q CB 0.167 28.875 28.738 -0.050 0.000 0.945 257 Q HN 0.072 nan 8.270 nan 0.000 0.461 258 K N 0.399 120.803 120.400 0.007 0.000 2.439 258 K HA 0.011 4.331 4.320 -0.000 0.000 0.197 258 K C -0.015 176.608 176.600 0.039 0.000 1.041 258 K CA 0.551 56.846 56.287 0.013 0.000 0.970 258 K CB 0.314 32.812 32.500 -0.002 0.000 0.773 258 K HN 0.203 nan 8.250 nan 0.000 0.479 259 E N 0.774 121.020 120.200 0.076 0.000 2.597 259 E HA 0.170 4.520 4.350 -0.000 0.000 0.235 259 E C -0.911 175.741 176.600 0.085 0.000 1.155 259 E CA -0.258 56.208 56.400 0.110 0.000 1.199 259 E CB 0.541 30.375 29.700 0.224 0.000 1.409 259 E HN -0.137 nan 8.360 nan 0.000 0.453 260 V N 0.031 119.976 119.914 0.053 0.000 3.119 260 V HA 0.769 4.889 4.120 -0.000 0.000 0.311 260 V C -0.176 175.937 176.094 0.033 0.000 1.259 260 V CA -0.904 61.420 62.300 0.040 0.000 1.067 260 V CB 1.942 33.781 31.823 0.027 0.000 1.123 260 V HN 0.410 nan 8.190 nan 0.000 0.463 261 A N 0.000 122.836 122.820 0.026 0.000 2.254 261 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 261 A CA 0.000 52.050 52.037 0.022 0.000 0.836 261 A CB 0.000 19.014 19.000 0.023 0.000 0.831 261 A HN 0.000 nan 8.150 nan 0.000 0.486