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 1tf8_1_A DATA FIRST_RESID 1 DATA SEQUENCE APDIPLANVK AHLTQLSTIA ANNGGNRAHG RPGYKASVDY VKAKLDAAGY DATA SEQUENCE TTTLQQFTSG GATGYNLIAN WPGGDPNKVL MAGAHLDSVS SGAGINDNGS DATA SEQUENCE GSAAVLETAL AVSRAGYQPD KHLRFAWWGA EELGLIGSKF YVNNLPSADR DATA SEQUENCE SKLAGYLNFD MIGSPNPGYF VYDDDPVIEK TFKNYFAGLN VPTEIETXXX DATA SEQUENCE XRSDHAPFKN VGVPVGGLFT GAGYTKSAAQ AQKWGGTAGQ AFDRcYHSSc DATA SEQUENCE DSLSNINDTA LDRNSDAAAH AIWTLSS 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.067 177.584 -0.861 0.000 1.274 1 A CA 0.000 51.293 52.037 -1.240 0.000 0.836 1 A CB 0.000 18.519 19.000 -0.802 0.000 0.831 2 P HA 0.338 nan 4.420 nan 0.000 0.274 2 P C -1.076 175.986 177.300 -0.396 0.000 1.237 2 P CA -0.055 62.713 63.100 -0.553 0.000 0.793 2 P CB 0.627 32.032 31.700 -0.492 0.000 0.977 3 D N 1.737 121.993 120.400 -0.240 0.000 2.344 3 D HA 0.078 4.719 4.640 0.001 0.000 0.253 3 D C -0.000 176.210 176.300 -0.150 0.000 1.255 3 D CA -0.278 53.624 54.000 -0.163 0.000 0.894 3 D CB -0.064 40.672 40.800 -0.106 0.000 1.067 3 D HN 0.064 nan 8.370 nan 0.000 0.492 4 I N 5.942 126.422 120.570 -0.149 0.000 2.587 4 I HA 0.090 4.260 4.170 0.001 0.000 0.284 4 I C -1.945 174.123 176.117 -0.081 0.000 1.134 4 I CA -2.139 59.093 61.300 -0.114 0.000 1.410 4 I CB 0.338 38.271 38.000 -0.112 0.000 1.392 4 I HN 0.210 nan 8.210 nan 0.000 0.545 5 P HA 0.049 nan 4.420 nan 0.000 0.271 5 P C 0.773 178.041 177.300 -0.053 0.000 1.233 5 P CA -0.331 62.734 63.100 -0.058 0.000 0.764 5 P CB 0.770 32.436 31.700 -0.058 0.000 0.825 6 L N 5.249 126.446 121.223 -0.044 0.000 2.042 6 L HA -0.196 4.144 4.340 0.001 0.000 0.210 6 L C 2.075 178.918 176.870 -0.045 0.000 1.076 6 L CA 2.320 57.139 54.840 -0.035 0.000 0.749 6 L CB -1.366 40.680 42.059 -0.023 0.000 0.893 6 L HN 0.371 nan 8.230 nan 0.000 0.432 7 A N -0.454 122.335 122.820 -0.051 0.000 1.972 7 A HA -0.208 4.112 4.320 0.001 0.000 0.219 7 A C 2.016 179.540 177.584 -0.100 0.000 1.169 7 A CA 1.799 53.799 52.037 -0.062 0.000 0.635 7 A CB -0.780 18.187 19.000 -0.054 0.000 0.810 7 A HN 0.621 nan 8.150 nan 0.000 0.446 8 N N 0.173 118.804 118.700 -0.116 0.000 2.142 8 N HA -0.098 4.642 4.740 0.001 0.000 0.186 8 N C 1.620 176.949 175.510 -0.301 0.000 1.023 8 N CA 1.549 54.474 53.050 -0.208 0.000 0.852 8 N CB -0.653 37.746 38.487 -0.146 0.000 0.998 8 N HN 0.277 nan 8.380 nan 0.000 0.424 9 V N 1.775 121.620 119.914 -0.114 0.000 2.295 9 V HA -0.172 3.949 4.120 0.001 0.000 0.246 9 V C 2.231 178.313 176.094 -0.021 0.000 1.049 9 V CA 1.376 63.676 62.300 0.000 0.000 1.024 9 V CB -0.359 31.481 31.823 0.028 0.000 0.648 9 V HN 0.254 nan 8.190 nan 0.000 0.447 10 K N 0.492 120.864 120.400 -0.047 0.000 2.103 10 K HA -0.127 4.194 4.320 0.001 0.000 0.207 10 K C 2.275 178.837 176.600 -0.062 0.000 1.048 10 K CA 1.597 57.863 56.287 -0.036 0.000 0.930 10 K CB -0.621 31.858 32.500 -0.035 0.000 0.716 10 K HN 0.501 nan 8.250 nan 0.000 0.444 11 A N 1.373 124.114 122.820 -0.132 0.000 1.969 11 A HA -0.164 4.157 4.320 0.001 0.000 0.218 11 A C 1.843 179.358 177.584 -0.115 0.000 1.169 11 A CA 1.173 53.125 52.037 -0.142 0.000 0.635 11 A CB -0.576 18.315 19.000 -0.181 0.000 0.810 11 A HN 0.273 nan 8.150 nan 0.000 0.445 12 H N 0.162 119.242 119.070 0.016 0.000 2.387 12 H HA -0.042 4.515 4.556 0.001 0.000 0.299 12 H C 2.044 177.325 175.328 -0.078 0.000 1.090 12 H CA 1.516 57.575 56.048 0.019 0.000 1.332 12 H CB -0.504 29.317 29.762 0.098 0.000 1.386 12 H HN 0.436 nan 8.280 nan 0.000 0.516 13 L N 0.034 121.299 121.223 0.070 0.000 2.046 13 L HA -0.158 4.183 4.340 0.001 0.000 0.208 13 L C 2.522 179.369 176.870 -0.038 0.000 1.077 13 L CA 1.509 56.359 54.840 0.016 0.000 0.747 13 L CB -0.743 41.331 42.059 0.025 0.000 0.896 13 L HN 0.210 nan 8.230 nan 0.000 0.432 14 T N -0.984 113.539 114.554 -0.051 0.000 2.720 14 T HA -0.195 4.156 4.350 0.001 0.000 0.268 14 T C 1.957 176.584 174.700 -0.121 0.000 1.037 14 T CA 1.128 63.187 62.100 -0.069 0.000 1.144 14 T CB -0.118 68.714 68.868 -0.061 0.000 0.864 14 T HN 0.328 nan 8.240 nan 0.000 0.444 15 Q N 0.555 120.235 119.800 -0.200 0.000 2.084 15 Q HA 0.036 4.376 4.340 0.001 0.000 0.202 15 Q C 2.519 178.312 176.000 -0.345 0.000 0.978 15 Q CA 1.009 56.593 55.803 -0.365 0.000 0.844 15 Q CB -0.497 27.764 28.738 -0.796 0.000 0.898 15 Q HN 0.506 nan 8.270 nan 0.000 0.426 16 L N 0.281 121.336 121.223 -0.280 0.000 2.083 16 L HA -0.161 4.180 4.340 0.001 0.000 0.209 16 L C 2.675 179.490 176.870 -0.092 0.000 1.083 16 L CA 1.046 55.786 54.840 -0.166 0.000 0.752 16 L CB -0.521 41.489 42.059 -0.082 0.000 0.899 16 L HN 0.191 nan 8.230 nan 0.000 0.433 17 S N -0.642 115.014 115.700 -0.073 0.000 2.356 17 S HA -0.189 4.281 4.470 0.001 0.000 0.223 17 S C 2.002 176.573 174.600 -0.049 0.000 1.032 17 S CA 2.064 60.239 58.200 -0.041 0.000 1.005 17 S CB -0.177 63.004 63.200 -0.032 0.000 0.867 17 S HN 0.413 nan 8.310 nan 0.000 0.449 18 T N 2.310 116.820 114.554 -0.074 0.000 2.788 18 T HA 0.034 4.385 4.350 0.001 0.000 0.268 18 T C 1.708 176.370 174.700 -0.065 0.000 1.044 18 T CA 1.449 63.509 62.100 -0.066 0.000 1.139 18 T CB -0.369 68.452 68.868 -0.080 0.000 0.867 18 T HN 0.390 nan 8.240 nan 0.000 0.454 19 I N 1.256 121.772 120.570 -0.090 0.000 2.163 19 I HA -0.223 3.947 4.170 0.001 0.000 0.243 19 I C 2.877 178.971 176.117 -0.038 0.000 1.085 19 I CA 1.212 62.468 61.300 -0.074 0.000 1.347 19 I CB -0.439 37.498 38.000 -0.104 0.000 1.044 19 I HN 0.201 nan 8.210 nan 0.000 0.408 20 A N 0.620 123.424 122.820 -0.026 0.000 1.877 20 A HA -0.200 4.120 4.320 0.001 0.000 0.216 20 A C 2.532 180.114 177.584 -0.003 0.000 1.186 20 A CA 1.936 53.972 52.037 -0.001 0.000 0.620 20 A CB -0.946 18.061 19.000 0.011 0.000 0.822 20 A HN 0.444 nan 8.150 nan 0.000 0.443 21 A N 0.119 122.932 122.820 -0.011 0.000 1.940 21 A HA -0.212 4.108 4.320 0.001 0.000 0.219 21 A C 1.777 179.355 177.584 -0.010 0.000 1.176 21 A CA 1.683 53.715 52.037 -0.009 0.000 0.631 21 A CB -0.830 18.162 19.000 -0.013 0.000 0.814 21 A HN 0.740 nan 8.150 nan 0.000 0.446 22 N N -0.709 117.981 118.700 -0.017 0.000 2.461 22 N HA -0.007 4.733 4.740 0.001 0.000 0.188 22 N C -0.432 175.072 175.510 -0.011 0.000 1.134 22 N CA 0.357 53.397 53.050 -0.016 0.000 0.878 22 N CB 0.031 38.504 38.487 -0.024 0.000 0.972 22 N HN 0.522 nan 8.380 nan 0.000 0.456 23 N N -0.710 117.986 118.700 -0.006 0.000 2.646 23 N HA 0.213 4.953 4.740 0.001 0.000 0.303 23 N C -0.058 175.457 175.510 0.008 0.000 1.921 23 N CA -0.112 52.938 53.050 0.001 0.000 0.872 23 N CB 1.514 40.002 38.487 0.002 0.000 1.327 23 N HN 0.054 nan 8.380 nan 0.000 0.492 24 G N -0.071 108.732 108.800 0.006 0.000 2.162 24 G HA2 -0.209 3.751 3.960 0.001 0.000 0.260 24 G HA3 -0.209 3.751 3.960 0.001 0.000 0.260 24 G C 0.910 175.818 174.900 0.012 0.000 0.976 24 G CA 0.143 45.249 45.100 0.009 0.000 0.655 24 G HN 0.977 nan 8.290 nan 0.000 0.533 25 G N -1.293 107.514 108.800 0.013 0.000 2.157 25 G HA2 0.069 4.030 3.960 0.001 0.000 0.239 25 G HA3 0.069 4.030 3.960 0.001 0.000 0.239 25 G C 0.027 174.942 174.900 0.025 0.000 0.982 25 G CA 1.030 46.140 45.100 0.016 0.000 0.650 25 G HN 2.439 nan 8.290 nan 0.000 0.527 26 N N -2.282 116.437 118.700 0.032 0.000 2.934 26 N HA 0.694 5.435 4.740 0.001 0.000 0.253 26 N C -0.167 175.385 175.510 0.070 0.000 1.466 26 N CA -1.272 51.808 53.050 0.050 0.000 0.858 26 N CB 0.531 39.046 38.487 0.046 0.000 1.459 26 N HN 0.060 nan 8.380 nan 0.000 0.532 27 R N -0.433 120.132 120.500 0.108 0.000 2.834 27 R HA 0.588 4.928 4.340 0.001 0.000 0.362 27 R C -0.761 175.685 176.300 0.243 0.000 1.147 27 R CA -0.582 55.620 56.100 0.170 0.000 1.125 27 R CB 0.927 31.328 30.300 0.168 0.000 1.361 27 R HN 0.627 nan 8.270 nan 0.000 0.598 28 A N 0.560 123.481 122.820 0.168 0.000 2.302 28 A HA 0.200 4.521 4.320 0.001 0.000 0.285 28 A C -0.337 177.326 177.584 0.132 0.000 1.105 28 A CA -0.465 51.654 52.037 0.137 0.000 0.816 28 A CB 0.195 19.243 19.000 0.079 0.000 1.067 28 A HN 0.560 nan 8.150 nan 0.000 0.489 29 H N 0.230 119.280 119.070 -0.033 0.000 3.140 29 H HA 0.259 4.816 4.556 0.001 0.000 0.316 29 H C 1.440 176.773 175.328 0.008 0.000 0.986 29 H CA 1.888 57.887 56.048 -0.082 0.000 1.397 29 H CB 0.231 29.936 29.762 -0.094 0.000 1.377 29 H HN 1.604 nan 8.280 nan 0.000 0.585 30 G N 4.070 112.489 108.800 -0.635 0.000 2.179 30 G HA2 -0.253 3.708 3.960 0.001 0.000 0.260 30 G HA3 -0.253 3.708 3.960 0.001 0.000 0.260 30 G C 0.165 174.985 174.900 -0.134 0.000 0.977 30 G CA 0.335 45.164 45.100 -0.451 0.000 0.641 30 G HN 0.786 nan 8.290 nan 0.000 0.533 31 R N -0.217 120.263 120.500 -0.033 0.000 2.803 31 R HA 0.468 4.809 4.340 0.001 0.000 0.276 31 R C -1.775 174.561 176.300 0.059 0.000 0.978 31 R CA -1.635 54.476 56.100 0.019 0.000 0.939 31 R CB 1.846 32.166 30.300 0.033 0.000 1.179 31 R HN -0.037 nan 8.270 nan 0.000 0.472 32 P HA -0.117 nan 4.420 nan 0.000 0.222 32 P C 1.187 178.503 177.300 0.026 0.000 1.147 32 P CA 1.165 64.280 63.100 0.026 0.000 0.790 32 P CB 0.081 31.785 31.700 0.006 0.000 0.780 33 G N -1.203 107.625 108.800 0.046 0.000 2.470 33 G HA2 -0.283 3.678 3.960 0.001 0.000 0.220 33 G HA3 -0.283 3.678 3.960 0.001 0.000 0.220 33 G C 1.529 176.469 174.900 0.066 0.000 1.121 33 G CA 0.304 45.429 45.100 0.042 0.000 0.766 33 G HN 0.219 nan 8.290 nan 0.000 0.553 34 Y N 1.413 121.731 120.300 0.030 0.000 2.153 34 Y HA -0.002 4.548 4.550 0.000 0.000 0.289 34 Y C 2.680 178.591 175.900 0.017 0.000 1.127 34 Y CA 1.966 60.104 58.100 0.062 0.000 1.131 34 Y CB -0.127 38.404 38.460 0.118 0.000 0.995 34 Y HN 0.115 nan 8.280 nan 0.000 0.505 35 K N 0.963 121.273 120.400 -0.150 0.000 2.147 35 K HA -0.056 4.265 4.320 0.001 0.000 0.205 35 K C 2.037 178.448 176.600 -0.314 0.000 1.049 35 K CA 1.395 57.475 56.287 -0.346 0.000 0.936 35 K CB -0.825 31.531 32.500 -0.240 0.000 0.722 35 K HN 0.396 nan 8.250 nan 0.000 0.446 36 A N -0.303 122.405 122.820 -0.187 0.000 1.969 36 A HA -0.079 4.242 4.320 0.001 0.000 0.218 36 A C 2.225 179.718 177.584 -0.151 0.000 1.169 36 A CA 1.855 53.807 52.037 -0.141 0.000 0.635 36 A CB -0.631 18.320 19.000 -0.083 0.000 0.810 36 A HN 0.339 nan 8.150 nan 0.000 0.445 37 S N -0.278 115.305 115.700 -0.195 0.000 2.356 37 S HA -0.147 4.323 4.470 0.001 0.000 0.223 37 S C 1.913 176.366 174.600 -0.244 0.000 1.032 37 S CA 1.488 59.580 58.200 -0.180 0.000 1.005 37 S CB -0.530 62.569 63.200 -0.168 0.000 0.867 37 S HN 0.351 nan 8.310 nan 0.000 0.449 38 V N 2.605 122.263 119.914 -0.426 0.000 2.287 38 V HA -0.214 3.907 4.120 0.001 0.000 0.248 38 V C 2.067 177.977 176.094 -0.307 0.000 1.053 38 V CA 1.956 64.014 62.300 -0.403 0.000 1.027 38 V CB -0.757 30.768 31.823 -0.496 0.000 0.646 38 V HN 0.391 nan 8.190 nan 0.000 0.447 39 D N -1.256 118.990 120.400 -0.256 0.000 2.144 39 D HA -0.188 4.452 4.640 0.001 0.000 0.199 39 D C 1.901 178.106 176.300 -0.158 0.000 0.984 39 D CA 1.497 55.382 54.000 -0.193 0.000 0.834 39 D CB -0.335 40.374 40.800 -0.151 0.000 0.955 39 D HN 0.609 nan 8.370 nan 0.000 0.465 40 Y N 1.704 121.867 120.300 -0.228 0.000 2.145 40 Y HA -0.235 4.316 4.550 0.001 0.000 0.286 40 Y C 2.168 177.903 175.900 -0.276 0.000 1.145 40 Y CA 1.279 59.256 58.100 -0.206 0.000 1.148 40 Y CB -0.407 37.948 38.460 -0.174 0.000 0.981 40 Y HN -0.199 nan 8.280 nan 0.000 0.507 41 V N 1.125 120.765 119.914 -0.456 0.000 2.295 41 V HA -0.302 3.819 4.120 0.001 0.000 0.246 41 V C 2.451 178.141 176.094 -0.674 0.000 1.049 41 V CA 2.336 64.196 62.300 -0.732 0.000 1.024 41 V CB -0.787 30.498 31.823 -0.896 0.000 0.648 41 V HN 0.374 nan 8.190 nan 0.000 0.447 42 K N 0.395 120.505 120.400 -0.484 0.000 2.057 42 K HA -0.189 4.131 4.320 0.001 0.000 0.207 42 K C 2.188 178.622 176.600 -0.277 0.000 1.049 42 K CA 1.635 57.720 56.287 -0.336 0.000 0.931 42 K CB -0.359 32.007 32.500 -0.224 0.000 0.714 42 K HN 0.420 nan 8.250 nan 0.000 0.440 43 A N 1.510 124.160 122.820 -0.285 0.000 1.933 43 A HA -0.150 4.170 4.320 0.001 0.000 0.218 43 A C 1.874 179.318 177.584 -0.234 0.000 1.175 43 A CA 1.412 53.320 52.037 -0.215 0.000 0.628 43 A CB -0.313 18.574 19.000 -0.190 0.000 0.814 43 A HN 0.200 nan 8.150 nan 0.000 0.444 44 K N -0.060 120.116 120.400 -0.374 0.000 2.057 44 K HA -0.039 4.281 4.320 0.001 0.000 0.207 44 K C 1.897 178.376 176.600 -0.202 0.000 1.049 44 K CA 1.184 57.282 56.287 -0.316 0.000 0.931 44 K CB -0.762 31.463 32.500 -0.459 0.000 0.714 44 K HN 0.549 nan 8.250 nan 0.000 0.440 45 L N 1.217 122.284 121.223 -0.259 0.000 2.046 45 L HA -0.202 4.138 4.340 0.001 0.000 0.208 45 L C 2.056 178.990 176.870 0.107 0.000 1.077 45 L CA 1.201 55.963 54.840 -0.130 0.000 0.747 45 L CB -0.457 41.423 42.059 -0.298 0.000 0.896 45 L HN 0.097 nan 8.230 nan 0.000 0.432 46 D N 0.245 120.659 120.400 0.023 0.000 2.117 46 D HA -0.167 4.473 4.640 0.001 0.000 0.197 46 D C 2.223 178.569 176.300 0.076 0.000 0.987 46 D CA 1.585 55.625 54.000 0.068 0.000 0.829 46 D CB -0.035 40.769 40.800 0.006 0.000 0.961 46 D HN 0.318 nan 8.370 nan 0.000 0.460 47 A N 0.611 123.450 122.820 0.032 0.000 2.015 47 A HA 0.043 4.363 4.320 0.001 0.000 0.219 47 A C 2.145 179.779 177.584 0.083 0.000 1.163 47 A CA 1.700 53.758 52.037 0.035 0.000 0.646 47 A CB -0.316 18.681 19.000 -0.005 0.000 0.806 47 A HN 0.220 nan 8.150 nan 0.000 0.448 48 A N -2.118 120.787 122.820 0.141 0.000 2.218 48 A HA 0.426 4.746 4.320 0.001 0.000 0.209 48 A C 1.680 179.455 177.584 0.318 0.000 1.168 48 A CA 1.245 53.413 52.037 0.219 0.000 0.804 48 A CB -0.553 18.596 19.000 0.248 0.000 0.834 48 A HN 1.750 nan 8.150 nan 0.000 0.482 49 G N -2.653 106.305 108.800 0.264 0.000 2.184 49 G HA2 -0.215 3.746 3.960 0.001 0.000 0.206 49 G HA3 -0.215 3.746 3.960 0.001 0.000 0.206 49 G C -0.023 174.944 174.900 0.112 0.000 0.995 49 G CA -0.112 45.080 45.100 0.154 0.000 0.651 49 G HN 0.321 nan 8.290 nan 0.000 0.511 50 Y N 1.659 122.129 120.300 0.283 0.000 2.480 50 Y HA 0.425 4.976 4.550 0.001 0.000 0.338 50 Y C 1.432 177.419 175.900 0.146 0.000 1.220 50 Y CA 1.059 59.325 58.100 0.278 0.000 1.430 50 Y CB 0.747 39.367 38.460 0.267 0.000 1.311 50 Y HN 0.027 nan 8.280 nan 0.000 0.575 51 T N 2.754 117.470 114.554 0.271 0.000 2.727 51 T HA 0.268 4.619 4.350 0.001 0.000 0.298 51 T C -0.043 174.804 174.700 0.244 0.000 0.942 51 T CA -0.738 61.480 62.100 0.197 0.000 0.997 51 T CB -0.331 68.623 68.868 0.144 0.000 0.917 51 T HN 0.667 nan 8.240 nan 0.000 0.487 52 T N 0.764 115.433 114.554 0.191 0.000 2.895 52 T HA 0.676 5.027 4.350 0.001 0.000 0.283 52 T C -0.218 174.575 174.700 0.155 0.000 1.014 52 T CA -0.830 61.377 62.100 0.177 0.000 1.037 52 T CB 1.493 70.426 68.868 0.109 0.000 1.006 52 T HN 0.326 nan 8.240 nan 0.000 0.468 53 T N 2.933 117.595 114.554 0.180 0.000 2.848 53 T HA 0.470 4.821 4.350 0.001 0.000 0.285 53 T C -0.308 174.511 174.700 0.198 0.000 0.995 53 T CA -0.706 61.506 62.100 0.187 0.000 0.970 53 T CB 0.882 69.886 68.868 0.226 0.000 0.976 53 T HN 0.559 nan 8.240 nan 0.000 0.441 54 L N 3.460 124.794 121.223 0.184 0.000 2.261 54 L HA 0.408 4.748 4.340 0.001 0.000 0.289 54 L C 0.496 177.534 176.870 0.279 0.000 1.059 54 L CA -0.451 54.522 54.840 0.223 0.000 0.816 54 L CB 0.952 43.119 42.059 0.180 0.000 1.191 54 L HN 0.563 nan 8.230 nan 0.000 0.431 55 Q N 4.450 124.457 119.800 0.346 0.000 2.360 55 Q HA 0.230 4.570 4.340 0.001 0.000 0.254 55 Q C -0.708 175.462 176.000 0.283 0.000 0.975 55 Q CA -0.456 55.570 55.803 0.372 0.000 0.912 55 Q CB 1.318 30.368 28.738 0.520 0.000 1.212 55 Q HN 0.545 nan 8.270 nan 0.000 0.452 56 Q N 3.823 123.696 119.800 0.122 0.000 2.235 56 Q HA 0.510 4.851 4.340 0.001 0.000 0.250 56 Q C -1.311 174.497 176.000 -0.319 0.000 0.909 56 Q CA -0.527 55.160 55.803 -0.194 0.000 0.910 56 Q CB 0.714 29.352 28.738 -0.166 0.000 1.223 56 Q HN 0.606 nan 8.270 nan 0.000 0.432 57 F N -1.311 118.319 119.950 -0.534 0.000 2.685 57 F HA 0.674 5.202 4.527 0.001 0.000 0.315 57 F C -1.181 174.422 175.800 -0.328 0.000 1.126 57 F CA -1.000 56.598 58.000 -0.670 0.000 0.950 57 F CB 1.567 39.816 39.000 -1.252 0.000 1.360 57 F HN 0.230 nan 8.300 nan 0.000 0.469 58 T N 1.129 115.701 114.554 0.031 0.000 2.812 58 T HA 0.608 4.958 4.350 0.001 0.000 0.282 58 T C -1.224 173.581 174.700 0.175 0.000 0.990 58 T CA -0.648 61.475 62.100 0.039 0.000 0.960 58 T CB 1.330 70.209 68.868 0.018 0.000 0.948 58 T HN 0.793 nan 8.240 nan 0.000 0.438 59 S N 1.487 117.311 115.700 0.207 0.000 2.575 59 S HA 0.595 5.065 4.470 0.001 0.000 0.278 59 S C 0.774 175.483 174.600 0.181 0.000 1.139 59 S CA 0.343 58.636 58.200 0.154 0.000 0.954 59 S CB 0.907 64.149 63.200 0.070 0.000 1.054 59 S HN 1.333 nan 8.310 nan 0.000 0.483 60 G N 2.446 111.305 108.800 0.098 0.000 2.221 60 G HA2 -0.008 3.952 3.960 0.001 0.000 0.265 60 G HA3 -0.008 3.952 3.960 0.001 0.000 0.265 60 G C 1.282 176.235 174.900 0.089 0.000 1.041 60 G CA 0.846 46.003 45.100 0.095 0.000 0.807 60 G HN 2.204 nan 8.290 nan 0.000 0.502 61 G N -2.381 106.460 108.800 0.068 0.000 2.184 61 G HA2 0.235 4.195 3.960 0.001 0.000 0.264 61 G HA3 0.235 4.195 3.960 0.001 0.000 0.264 61 G C 0.586 175.498 174.900 0.021 0.000 0.975 61 G CA 1.296 46.418 45.100 0.038 0.000 0.642 61 G HN 2.441 nan 8.290 nan 0.000 0.536 62 A N -0.580 122.262 122.820 0.038 0.000 2.435 62 A HA 0.837 5.158 4.320 0.001 0.000 0.304 62 A C 0.125 177.647 177.584 -0.103 0.000 1.064 62 A CA 0.417 52.417 52.037 -0.062 0.000 0.727 62 A CB 1.192 20.089 19.000 -0.173 0.000 1.284 62 A HN 0.730 nan 8.150 nan 0.000 0.415 63 T N 1.557 115.988 114.554 -0.206 0.000 2.870 63 T HA 0.496 4.846 4.350 0.001 0.000 0.300 63 T C 0.660 175.036 174.700 -0.540 0.000 0.989 63 T CA 0.787 62.663 62.100 -0.374 0.000 1.139 63 T CB 0.905 69.555 68.868 -0.363 0.000 0.920 63 T HN 1.028 nan 8.240 nan 0.000 0.537 64 G N 1.437 109.699 108.800 -0.896 0.000 2.568 64 G HA2 0.697 4.658 3.960 0.001 0.000 0.313 64 G HA3 0.697 4.658 3.960 0.001 0.000 0.313 64 G C -1.897 172.086 174.900 -1.528 0.000 1.227 64 G CA -0.737 43.697 45.100 -1.111 0.000 0.979 64 G HN 0.616 nan 8.290 nan 0.000 0.486 65 Y N -0.526 119.559 120.300 -0.358 0.000 2.504 65 Y HA 0.413 4.964 4.550 0.000 0.000 0.344 65 Y C -0.133 176.070 175.900 0.505 0.000 1.023 65 Y CA -1.264 56.883 58.100 0.079 0.000 1.020 65 Y CB 2.218 40.787 38.460 0.182 0.000 1.282 65 Y HN 0.328 nan 8.280 nan 0.000 0.454 66 N N 2.108 121.220 118.700 0.686 0.000 2.417 66 N HA 0.475 5.216 4.740 0.001 0.000 0.300 66 N C -1.674 174.097 175.510 0.436 0.000 1.102 66 N CA -0.702 52.727 53.050 0.632 0.000 0.886 66 N CB 2.524 41.435 38.487 0.707 0.000 1.203 66 N HN 0.561 nan 8.380 nan 0.000 0.496 67 L N 2.861 124.285 121.223 0.335 0.000 2.305 67 L HA 0.526 4.866 4.340 0.001 0.000 0.284 67 L C -1.165 175.861 176.870 0.260 0.000 1.013 67 L CA -0.466 54.527 54.840 0.256 0.000 0.819 67 L CB 0.516 42.672 42.059 0.162 0.000 1.227 67 L HN 0.344 nan 8.230 nan 0.000 0.417 68 I N 4.960 125.672 120.570 0.237 0.000 2.404 68 I HA 0.667 4.838 4.170 0.001 0.000 0.293 68 I C 0.031 176.314 176.117 0.277 0.000 0.992 68 I CA -0.728 60.703 61.300 0.218 0.000 1.149 68 I CB 1.243 39.396 38.000 0.255 0.000 1.315 68 I HN 0.758 nan 8.210 nan 0.000 0.446 69 A N 6.697 129.716 122.820 0.332 0.000 2.357 69 A HA 0.566 4.887 4.320 0.001 0.000 0.295 69 A C -0.612 177.283 177.584 0.518 0.000 1.121 69 A CA -0.738 51.538 52.037 0.399 0.000 0.742 69 A CB 0.735 19.914 19.000 0.299 0.000 1.181 69 A HN 0.723 nan 8.150 nan 0.000 0.454 70 N N 2.271 121.283 118.700 0.520 0.000 2.419 70 N HA 0.155 4.896 4.740 0.001 0.000 0.277 70 N C -1.048 174.763 175.510 0.502 0.000 1.006 70 N CA -0.168 53.167 53.050 0.474 0.000 0.923 70 N CB 1.555 40.319 38.487 0.462 0.000 1.140 70 N HN 0.852 nan 8.380 nan 0.000 0.488 71 W N 5.141 126.490 121.300 0.083 0.000 2.388 71 W HA 0.235 4.896 4.660 0.001 0.000 0.308 71 W C -2.457 174.038 176.519 -0.041 0.000 1.263 71 W CA -1.513 55.714 57.345 -0.196 0.000 1.286 71 W CB 0.768 30.090 29.460 -0.229 0.000 1.294 71 W HN 0.320 nan 8.180 nan 0.000 0.493 72 P HA 0.165 nan 4.420 nan 0.000 0.265 72 P C 0.177 177.261 177.300 -0.361 0.000 1.193 72 P CA 1.189 64.099 63.100 -0.317 0.000 0.765 72 P CB 0.691 32.154 31.700 -0.395 0.000 0.823 73 G N 1.089 109.826 108.800 -0.106 0.000 2.434 73 G HA2 0.470 4.430 3.960 0.001 0.000 0.671 73 G HA3 0.470 4.430 3.960 0.001 0.000 0.671 73 G C -0.242 174.690 174.900 0.053 0.000 1.280 73 G CA 0.200 45.245 45.100 -0.091 0.000 0.975 73 G HN 0.980 nan 8.290 nan 0.000 0.510 74 G N -0.889 107.909 108.800 -0.004 0.000 2.795 74 G HA2 0.362 4.322 3.960 0.001 0.000 0.664 74 G HA3 0.362 4.322 3.960 0.001 0.000 0.664 74 G C -0.315 174.600 174.900 0.024 0.000 1.381 74 G CA 0.845 45.958 45.100 0.021 0.000 0.853 74 G HN 2.012 nan 8.290 nan 0.000 0.545 75 D N 1.046 121.460 120.400 0.023 0.000 2.358 75 D HA 0.335 4.976 4.640 0.001 0.000 0.258 75 D C -0.116 176.194 176.300 0.016 0.000 1.223 75 D CA -1.497 52.509 54.000 0.010 0.000 0.886 75 D CB 1.206 42.013 40.800 0.011 0.000 1.120 75 D HN 0.110 nan 8.370 nan 0.000 0.482 76 P HA -0.062 nan 4.420 nan 0.000 0.226 76 P C 0.411 177.707 177.300 -0.007 0.000 1.153 76 P CA 0.521 63.587 63.100 -0.057 0.000 0.777 76 P CB 0.444 32.093 31.700 -0.083 0.000 0.794 77 N N 0.096 118.799 118.700 0.006 0.000 2.336 77 N HA 0.038 4.778 4.740 0.001 0.000 0.189 77 N C 0.198 175.728 175.510 0.034 0.000 1.113 77 N CA 0.474 53.535 53.050 0.018 0.000 0.858 77 N CB 0.329 38.822 38.487 0.010 0.000 0.970 77 N HN 0.314 nan 8.380 nan 0.000 0.471 78 K N 0.967 121.393 120.400 0.044 0.000 2.675 78 K HA 0.355 4.675 4.320 0.001 0.000 0.224 78 K C -1.187 175.456 176.600 0.072 0.000 1.003 78 K CA -0.279 56.038 56.287 0.049 0.000 1.034 78 K CB 2.353 34.872 32.500 0.031 0.000 1.218 78 K HN -0.256 nan 8.250 nan 0.000 0.507 79 V N 3.782 123.752 119.914 0.092 0.000 2.398 79 V HA 0.325 4.446 4.120 0.001 0.000 0.286 79 V C -0.532 175.595 176.094 0.055 0.000 1.026 79 V CA -0.935 61.437 62.300 0.120 0.000 0.868 79 V CB 1.384 33.324 31.823 0.195 0.000 0.982 79 V HN 0.516 nan 8.190 nan 0.000 0.443 80 L N 6.172 127.380 121.223 -0.025 0.000 2.282 80 L HA 0.647 4.988 4.340 0.001 0.000 0.288 80 L C -0.348 176.429 176.870 -0.155 0.000 1.033 80 L CA 0.117 54.911 54.840 -0.077 0.000 0.807 80 L CB 1.246 43.238 42.059 -0.112 0.000 1.209 80 L HN 0.740 nan 8.230 nan 0.000 0.423 81 M N 4.418 123.956 119.600 -0.104 0.000 2.472 81 M HA 0.812 5.293 4.480 0.001 0.000 0.331 81 M C -0.964 175.210 176.300 -0.210 0.000 1.170 81 M CA -0.424 54.801 55.300 -0.125 0.000 1.009 81 M CB 1.783 34.446 32.600 0.105 0.000 1.672 81 M HN 0.775 nan 8.290 nan 0.000 0.453 82 A N 2.483 125.148 122.820 -0.259 0.000 2.449 82 A HA 0.949 5.270 4.320 0.001 0.000 0.302 82 A C -0.764 176.765 177.584 -0.092 0.000 1.048 82 A CA -0.372 51.562 52.037 -0.173 0.000 0.708 82 A CB 1.679 20.720 19.000 0.069 0.000 1.274 82 A HN 0.939 nan 8.150 nan 0.000 0.410 83 G N -0.814 107.960 108.800 -0.043 0.000 2.645 83 G HA2 0.918 4.878 3.960 0.001 0.000 0.292 83 G HA3 0.918 4.878 3.960 0.001 0.000 0.292 83 G C -1.052 173.917 174.900 0.114 0.000 1.415 83 G CA 0.100 45.159 45.100 -0.069 0.000 0.785 83 G HN 2.149 nan 8.290 nan 0.000 0.483 84 A N -0.195 122.599 122.820 -0.043 0.000 2.555 84 A HA 0.674 4.995 4.320 0.001 0.000 0.297 84 A C -0.749 177.006 177.584 0.286 0.000 1.060 84 A CA -0.573 51.570 52.037 0.177 0.000 0.710 84 A CB 0.529 19.561 19.000 0.052 0.000 1.282 84 A HN 2.032 nan 8.150 nan 0.000 0.399 85 H N 0.505 119.844 119.070 0.449 0.000 2.652 85 H HA 0.543 5.100 4.556 0.001 0.000 0.349 85 H C 0.242 175.823 175.328 0.420 0.000 1.099 85 H CA -0.348 55.986 56.048 0.476 0.000 1.417 85 H CB 0.820 30.840 29.762 0.429 0.000 1.457 85 H HN 0.542 nan 8.280 nan 0.000 0.568 86 L N 1.816 123.368 121.223 0.549 0.000 2.640 86 L HA 0.156 4.497 4.340 0.001 0.000 0.230 86 L C -0.264 176.970 176.870 0.606 0.000 1.123 86 L CA 0.011 55.161 54.840 0.517 0.000 0.900 86 L CB -0.301 42.094 42.059 0.559 0.000 1.146 86 L HN 0.921 nan 8.230 nan 0.000 0.484 87 D N -0.313 120.446 120.400 0.599 0.000 2.283 87 D HA 0.257 4.897 4.640 0.001 0.000 0.248 87 D C -0.001 176.537 176.300 0.397 0.000 1.072 87 D CA -0.077 54.180 54.000 0.427 0.000 0.929 87 D CB 1.333 42.203 40.800 0.116 0.000 1.182 87 D HN 0.189 nan 8.370 nan 0.000 0.433 88 S N -0.108 115.757 115.700 0.276 0.000 2.718 88 S HA 0.577 5.047 4.470 0.001 0.000 0.300 88 S C 0.552 175.214 174.600 0.104 0.000 1.117 88 S CA -0.720 57.602 58.200 0.203 0.000 1.002 88 S CB 1.084 64.376 63.200 0.152 0.000 1.092 88 S HN 0.644 nan 8.310 nan 0.000 0.542 89 V N 0.095 120.009 119.914 -0.001 0.000 3.237 89 V HA 0.356 4.477 4.120 0.001 0.000 0.305 89 V C 1.310 177.389 176.094 -0.026 0.000 1.096 89 V CA 0.186 62.422 62.300 -0.106 0.000 1.130 89 V CB 0.346 31.973 31.823 -0.327 0.000 1.048 89 V HN 1.244 nan 8.190 nan 0.000 0.484 90 S N -0.245 115.437 115.700 -0.030 0.000 2.562 90 S HA -0.079 4.392 4.470 0.001 0.000 0.221 90 S C 1.682 176.282 174.600 -0.000 0.000 0.975 90 S CA 0.579 58.780 58.200 0.002 0.000 0.918 90 S CB -0.653 62.551 63.200 0.006 0.000 0.772 90 S HN 1.429 nan 8.310 nan 0.000 0.531 91 S N 0.413 116.104 115.700 -0.015 0.000 2.481 91 S HA 0.450 4.921 4.470 0.001 0.000 0.231 91 S C 0.953 175.564 174.600 0.018 0.000 0.996 91 S CA 0.288 58.489 58.200 0.001 0.000 0.942 91 S CB -0.302 62.896 63.200 -0.002 0.000 0.768 91 S HN 0.884 nan 8.310 nan 0.000 0.520 92 G N -0.797 108.019 108.800 0.026 0.000 2.554 92 G HA2 0.587 4.547 3.960 0.001 0.000 0.306 92 G HA3 0.587 4.547 3.960 0.001 0.000 0.306 92 G C 0.214 175.145 174.900 0.052 0.000 1.320 92 G CA -0.244 44.880 45.100 0.040 0.000 0.800 92 G HN 0.422 nan 8.290 nan 0.000 0.481 93 A N -1.055 121.797 122.820 0.054 0.000 2.167 93 A HA 0.470 4.790 4.320 0.001 0.000 0.214 93 A C 1.949 179.580 177.584 0.079 0.000 1.151 93 A CA 1.592 53.662 52.037 0.056 0.000 0.735 93 A CB -0.811 18.212 19.000 0.038 0.000 0.802 93 A HN 2.720 nan 8.150 nan 0.000 0.467 94 G N 0.096 108.954 108.800 0.098 0.000 2.338 94 G HA2 -0.239 3.721 3.960 0.001 0.000 0.296 94 G HA3 -0.239 3.721 3.960 0.001 0.000 0.296 94 G C 0.555 175.524 174.900 0.114 0.000 1.040 94 G CA 0.392 45.571 45.100 0.132 0.000 1.004 94 G HN 0.271 nan 8.290 nan 0.000 0.509 95 I N 0.197 120.823 120.570 0.093 0.000 2.233 95 I HA -0.082 4.088 4.170 0.001 0.000 0.243 95 I C 2.418 178.587 176.117 0.086 0.000 1.093 95 I CA 1.889 63.234 61.300 0.075 0.000 1.380 95 I CB -0.940 37.092 38.000 0.055 0.000 1.067 95 I HN 0.423 nan 8.210 nan 0.000 0.413 96 N N 0.689 119.450 118.700 0.102 0.000 2.207 96 N HA -0.149 4.591 4.740 0.001 0.000 0.182 96 N C 0.396 175.992 175.510 0.143 0.000 1.020 96 N CA 0.966 54.080 53.050 0.107 0.000 0.858 96 N CB 0.038 38.586 38.487 0.101 0.000 0.991 96 N HN 0.132 nan 8.380 nan 0.000 0.427 97 D N -0.291 120.226 120.400 0.196 0.000 2.477 97 D HA 0.227 4.867 4.640 0.001 0.000 0.239 97 D C -1.125 175.298 176.300 0.205 0.000 1.102 97 D CA -0.286 53.870 54.000 0.259 0.000 0.901 97 D CB -0.399 40.658 40.800 0.428 0.000 1.026 97 D HN 0.110 nan 8.370 nan 0.000 0.515 98 N N 1.814 120.539 118.700 0.040 0.000 2.622 98 N HA 0.225 4.965 4.740 0.001 0.000 0.304 98 N C 1.334 176.847 175.510 0.005 0.000 1.844 98 N CA -0.163 52.847 53.050 -0.067 0.000 0.886 98 N CB 0.497 38.675 38.487 -0.514 0.000 1.366 98 N HN 0.348 nan 8.380 nan 0.000 0.491 99 G N -0.402 108.438 108.800 0.066 0.000 2.442 99 G HA2 -0.299 3.662 3.960 0.001 0.000 0.219 99 G HA3 -0.299 3.662 3.960 0.001 0.000 0.219 99 G C 1.552 176.505 174.900 0.088 0.000 1.141 99 G CA 1.358 46.507 45.100 0.082 0.000 0.763 99 G HN 0.497 nan 8.290 nan 0.000 0.554 100 S N 0.778 116.527 115.700 0.082 0.000 2.353 100 S HA -0.013 4.458 4.470 0.001 0.000 0.222 100 S C 2.508 177.161 174.600 0.088 0.000 1.035 100 S CA 1.752 59.999 58.200 0.079 0.000 1.025 100 S CB -1.119 62.124 63.200 0.072 0.000 0.902 100 S HN 0.456 nan 8.310 nan 0.000 0.440 101 G N 1.006 109.871 108.800 0.109 0.000 2.402 101 G HA2 -0.104 3.856 3.960 0.001 0.000 0.216 101 G HA3 -0.104 3.856 3.960 0.001 0.000 0.216 101 G C 1.633 176.604 174.900 0.120 0.000 1.162 101 G CA 0.963 46.148 45.100 0.142 0.000 0.777 101 G HN 0.578 nan 8.290 nan 0.000 0.539 102 S N 1.010 116.806 115.700 0.159 0.000 2.368 102 S HA -0.032 4.438 4.470 0.001 0.000 0.225 102 S C 2.749 177.522 174.600 0.289 0.000 1.030 102 S CA 1.250 59.639 58.200 0.315 0.000 0.999 102 S CB -0.325 63.081 63.200 0.343 0.000 0.844 102 S HN 0.577 nan 8.310 nan 0.000 0.459 103 A N 1.259 124.172 122.820 0.156 0.000 1.929 103 A HA 0.262 4.582 4.320 0.001 0.000 0.216 103 A C 2.309 179.951 177.584 0.098 0.000 1.176 103 A CA 1.453 53.568 52.037 0.130 0.000 0.628 103 A CB -0.892 18.217 19.000 0.181 0.000 0.816 103 A HN 0.496 nan 8.150 nan 0.000 0.444 104 A N -0.522 122.316 122.820 0.029 0.000 1.898 104 A HA 0.053 4.373 4.320 0.001 0.000 0.216 104 A C 2.198 179.690 177.584 -0.153 0.000 1.181 104 A CA 1.661 53.651 52.037 -0.078 0.000 0.620 104 A CB -0.793 18.108 19.000 -0.164 0.000 0.819 104 A HN 0.336 nan 8.150 nan 0.000 0.442 105 V N -0.153 119.676 119.914 -0.142 0.000 2.307 105 V HA -0.210 3.910 4.120 0.001 0.000 0.245 105 V C 2.491 178.533 176.094 -0.087 0.000 1.045 105 V CA 1.880 64.070 62.300 -0.183 0.000 1.024 105 V CB -0.790 30.883 31.823 -0.249 0.000 0.651 105 V HN 0.607 nan 8.190 nan 0.000 0.449 106 L N 0.598 121.911 121.223 0.150 0.000 2.012 106 L HA -0.172 4.169 4.340 0.001 0.000 0.210 106 L C 2.372 179.130 176.870 -0.186 0.000 1.073 106 L CA 2.391 57.211 54.840 -0.033 0.000 0.748 106 L CB -0.775 41.078 42.059 -0.342 0.000 0.891 106 L HN 0.367 nan 8.230 nan 0.000 0.431 107 E N -0.954 119.206 120.200 -0.068 0.000 2.150 107 E HA -0.152 4.198 4.350 0.001 0.000 0.193 107 E C 2.003 178.560 176.600 -0.070 0.000 0.985 107 E CA 1.686 58.099 56.400 0.023 0.000 0.814 107 E CB -0.349 29.417 29.700 0.110 0.000 0.752 107 E HN 0.560 nan 8.360 nan 0.000 0.466 108 T N 0.024 114.501 114.554 -0.128 0.000 2.746 108 T HA -0.117 4.233 4.350 0.001 0.000 0.267 108 T C 1.797 176.376 174.700 -0.201 0.000 1.039 108 T CA 1.415 63.461 62.100 -0.089 0.000 1.142 108 T CB -0.446 68.381 68.868 -0.069 0.000 0.866 108 T HN 0.338 nan 8.240 nan 0.000 0.444 109 A N 1.270 123.732 122.820 -0.597 0.000 1.902 109 A HA 0.025 4.345 4.320 0.001 0.000 0.217 109 A C 2.285 179.699 177.584 -0.284 0.000 1.181 109 A CA 1.147 52.692 52.037 -0.820 0.000 0.623 109 A CB -0.814 17.382 19.000 -1.339 0.000 0.818 109 A HN 0.482 nan 8.150 nan 0.000 0.443 110 L N -0.881 120.221 121.223 -0.202 0.000 2.141 110 L HA -0.174 4.166 4.340 0.001 0.000 0.209 110 L C 3.041 179.900 176.870 -0.019 0.000 1.094 110 L CA 0.940 55.743 54.840 -0.062 0.000 0.763 110 L CB -0.553 41.482 42.059 -0.039 0.000 0.908 110 L HN 0.443 nan 8.230 nan 0.000 0.437 111 A N -0.283 122.542 122.820 0.009 0.000 1.930 111 A HA -0.121 4.200 4.320 0.001 0.000 0.217 111 A C 2.357 180.069 177.584 0.214 0.000 1.175 111 A CA 1.418 53.513 52.037 0.097 0.000 0.627 111 A CB -0.685 18.370 19.000 0.093 0.000 0.815 111 A HN 0.179 nan 8.150 nan 0.000 0.443 112 V N -0.353 119.630 119.914 0.116 0.000 2.287 112 V HA -0.242 3.879 4.120 0.001 0.000 0.248 112 V C 2.861 178.830 176.094 -0.207 0.000 1.053 112 V CA 2.439 64.680 62.300 -0.099 0.000 1.027 112 V CB -0.760 30.755 31.823 -0.515 0.000 0.646 112 V HN 0.684 nan 8.190 nan 0.000 0.447 113 S N -0.538 114.946 115.700 -0.359 0.000 2.368 113 S HA -0.232 4.238 4.470 0.001 0.000 0.224 113 S C 2.234 176.882 174.600 0.079 0.000 1.029 113 S CA 1.719 59.829 58.200 -0.150 0.000 0.988 113 S CB -0.367 62.800 63.200 -0.055 0.000 0.838 113 S HN 0.538 nan 8.310 nan 0.000 0.462 114 R N 0.391 120.930 120.500 0.065 0.000 2.120 114 R HA -0.010 4.330 4.340 0.001 0.000 0.234 114 R C 2.057 178.420 176.300 0.105 0.000 1.123 114 R CA 1.356 57.504 56.100 0.079 0.000 0.975 114 R CB -0.519 29.811 30.300 0.050 0.000 0.866 114 R HN 0.472 nan 8.270 nan 0.000 0.446 115 A N -0.222 122.690 122.820 0.152 0.000 2.169 115 A HA 0.176 4.497 4.320 0.001 0.000 0.212 115 A C 1.307 179.026 177.584 0.225 0.000 1.153 115 A CA 0.724 52.876 52.037 0.193 0.000 0.756 115 A CB -0.192 18.996 19.000 0.314 0.000 0.813 115 A HN 0.542 nan 8.150 nan 0.000 0.471 116 G N -1.608 107.331 108.800 0.232 0.000 2.249 116 G HA2 -0.317 3.643 3.960 0.001 0.000 0.273 116 G HA3 -0.317 3.643 3.960 0.001 0.000 0.273 116 G C -0.043 175.049 174.900 0.321 0.000 1.036 116 G CA 0.389 45.642 45.100 0.256 0.000 0.824 116 G HN 0.779 nan 8.290 nan 0.000 0.504 117 Y N 0.380 120.788 120.300 0.179 0.000 2.359 117 Y HA 0.480 5.031 4.550 0.001 0.000 0.330 117 Y C 0.569 176.583 175.900 0.189 0.000 1.143 117 Y CA -0.776 57.394 58.100 0.117 0.000 1.318 117 Y CB 1.010 39.431 38.460 -0.065 0.000 1.234 117 Y HN 0.340 nan 8.280 nan 0.000 0.522 118 Q N 9.045 128.769 119.800 -0.126 0.000 2.644 118 Q HA 0.381 4.721 4.340 0.001 0.000 0.245 118 Q C -2.679 172.998 176.000 -0.538 0.000 1.064 118 Q CA -2.275 53.398 55.803 -0.216 0.000 0.860 118 Q CB 0.590 29.297 28.738 -0.052 0.000 1.145 118 Q HN 0.433 nan 8.270 nan 0.000 0.515 119 P HA 0.030 nan 4.420 nan 0.000 0.269 119 P C -0.246 176.884 177.300 -0.283 0.000 1.209 119 P CA -0.039 62.584 63.100 -0.796 0.000 0.776 119 P CB 1.052 32.322 31.700 -0.717 0.000 0.876 120 D N 0.918 121.230 120.400 -0.147 0.000 2.117 120 D HA -0.078 4.563 4.640 0.001 0.000 0.197 120 D C 0.490 176.762 176.300 -0.046 0.000 0.987 120 D CA 1.481 55.442 54.000 -0.064 0.000 0.829 120 D CB 0.127 40.915 40.800 -0.020 0.000 0.961 120 D HN 0.437 nan 8.370 nan 0.000 0.460 121 K N 0.569 120.938 120.400 -0.051 0.000 2.174 121 K HA 0.142 4.463 4.320 0.001 0.000 0.275 121 K C -0.063 176.530 176.600 -0.011 0.000 1.015 121 K CA -0.571 55.706 56.287 -0.017 0.000 0.933 121 K CB 1.103 33.588 32.500 -0.025 0.000 1.025 121 K HN 0.058 nan 8.250 nan 0.000 0.463 122 H N 2.466 121.510 119.070 -0.043 0.000 2.886 122 H HA 0.085 4.642 4.556 0.001 0.000 0.329 122 H C -0.743 174.569 175.328 -0.028 0.000 1.044 122 H CA 0.240 56.275 56.048 -0.022 0.000 1.456 122 H CB 0.267 30.029 29.762 -0.001 0.000 1.464 122 H HN 0.314 nan 8.280 nan 0.000 0.573 123 L N 6.284 127.163 121.223 -0.573 0.000 2.309 123 L HA 0.481 4.821 4.340 0.001 0.000 0.282 123 L C 0.232 176.757 176.870 -0.575 0.000 1.036 123 L CA -0.611 53.929 54.840 -0.501 0.000 0.806 123 L CB 1.241 43.096 42.059 -0.340 0.000 1.220 123 L HN 0.623 nan 8.230 nan 0.000 0.429 124 R N 2.798 123.009 120.500 -0.482 0.000 2.538 124 R HA 0.536 4.876 4.340 0.001 0.000 0.292 124 R C -1.757 174.297 176.300 -0.410 0.000 1.008 124 R CA -0.492 55.478 56.100 -0.218 0.000 0.896 124 R CB 1.347 31.672 30.300 0.042 0.000 1.187 124 R HN 0.335 nan 8.270 nan 0.000 0.440 125 F N 1.994 121.926 119.950 -0.031 0.000 2.470 125 F HA 0.771 5.299 4.527 0.001 0.000 0.329 125 F C 0.286 175.843 175.800 -0.406 0.000 1.072 125 F CA -0.618 57.219 58.000 -0.270 0.000 0.989 125 F CB 2.348 41.154 39.000 -0.324 0.000 1.193 125 F HN 0.579 nan 8.300 nan 0.000 0.481 126 A N 1.998 124.428 122.820 -0.651 0.000 2.486 126 A HA 0.660 4.980 4.320 0.001 0.000 0.300 126 A C -2.006 174.824 177.584 -1.256 0.000 1.048 126 A CA -0.615 50.905 52.037 -0.861 0.000 0.696 126 A CB 1.270 19.463 19.000 -1.345 0.000 1.278 126 A HN 0.776 nan 8.150 nan 0.000 0.405 127 W N 2.210 123.180 121.300 -0.550 0.000 2.362 127 W HA 0.393 5.053 4.660 0.001 0.000 0.316 127 W C -1.361 175.067 176.519 -0.151 0.000 1.024 127 W CA -0.659 56.509 57.345 -0.295 0.000 1.270 127 W CB 1.336 30.747 29.460 -0.081 0.000 1.273 127 W HN 0.752 nan 8.180 nan 0.000 0.424 128 W N 2.031 123.589 121.300 0.429 0.000 2.315 128 W HA 0.512 5.172 4.660 0.000 0.000 0.316 128 W C 0.853 177.656 176.519 0.474 0.000 1.211 128 W CA -0.478 57.109 57.345 0.404 0.000 1.201 128 W CB 0.803 30.440 29.460 0.295 0.000 1.184 128 W HN 0.339 nan 8.180 nan 0.000 0.544 129 G N 0.810 110.050 108.800 0.734 0.000 2.476 129 G HA2 0.468 4.428 3.960 0.001 0.000 0.286 129 G HA3 0.468 4.428 3.960 0.001 0.000 0.286 129 G C 0.465 175.541 174.900 0.293 0.000 1.177 129 G CA -0.236 45.109 45.100 0.408 0.000 0.870 129 G HN 1.385 nan 8.290 nan 0.000 0.528 130 A N -0.298 122.553 122.820 0.052 0.000 2.826 130 A HA -0.178 4.143 4.320 0.001 0.000 0.274 130 A C 1.633 179.174 177.584 -0.072 0.000 1.443 130 A CA 1.461 53.461 52.037 -0.061 0.000 0.833 130 A CB -1.673 17.227 19.000 -0.167 0.000 1.023 130 A HN 0.794 nan 8.150 nan 0.000 0.600 131 E N 0.149 120.336 120.200 -0.021 0.000 2.110 131 E HA -0.198 4.153 4.350 0.001 0.000 0.193 131 E C 1.463 177.951 176.600 -0.188 0.000 0.988 131 E CA 1.491 57.802 56.400 -0.148 0.000 0.804 131 E CB -0.080 29.431 29.700 -0.315 0.000 0.745 131 E HN 0.770 nan 8.360 nan 0.000 0.458 132 E N 0.164 120.277 120.200 -0.145 0.000 2.418 132 E HA -0.107 4.244 4.350 0.001 0.000 0.197 132 E C 1.634 178.178 176.600 -0.093 0.000 1.026 132 E CA 0.264 56.599 56.400 -0.110 0.000 0.862 132 E CB 0.040 29.689 29.700 -0.084 0.000 0.799 132 E HN 0.225 nan 8.360 nan 0.000 0.518 133 L N -0.551 120.606 121.223 -0.109 0.000 2.592 133 L HA 0.187 4.528 4.340 0.001 0.000 0.227 133 L C 1.050 177.857 176.870 -0.105 0.000 1.127 133 L CA 0.607 55.383 54.840 -0.107 0.000 0.884 133 L CB 0.349 42.316 42.059 -0.154 0.000 1.065 133 L HN 0.128 nan 8.230 nan 0.000 0.457 134 G N -0.392 108.340 108.800 -0.112 0.000 2.610 134 G HA2 -0.139 3.822 3.960 0.001 0.000 0.136 134 G HA3 -0.139 3.822 3.960 0.001 0.000 0.136 134 G C 0.369 175.182 174.900 -0.145 0.000 1.070 134 G CA -0.341 44.692 45.100 -0.111 0.000 0.812 134 G HN 0.117 nan 8.290 nan 0.000 0.495 135 L N -1.498 119.629 121.223 -0.161 0.000 3.865 135 L HA -0.246 4.095 4.340 0.001 0.000 0.408 135 L C 1.949 178.680 176.870 -0.232 0.000 1.209 135 L CA 0.498 55.222 54.840 -0.194 0.000 0.940 135 L CB -1.785 40.150 42.059 -0.207 0.000 1.971 135 L HN 0.432 nan 8.230 nan 0.000 0.899 136 I N 0.247 120.677 120.570 -0.232 0.000 2.315 136 I HA -0.113 4.058 4.170 0.001 0.000 0.248 136 I C 2.556 178.381 176.117 -0.486 0.000 1.117 136 I CA 2.164 63.274 61.300 -0.317 0.000 1.404 136 I CB -1.113 36.706 38.000 -0.302 0.000 1.071 136 I HN 0.491 nan 8.210 nan 0.000 0.419 137 G N 0.916 109.461 108.800 -0.425 0.000 2.394 137 G HA2 -0.212 3.749 3.960 0.001 0.000 0.215 137 G HA3 -0.212 3.749 3.960 0.001 0.000 0.215 137 G C 1.800 176.594 174.900 -0.177 0.000 1.165 137 G CA 1.115 45.991 45.100 -0.374 0.000 0.784 137 G HN 0.516 nan 8.290 nan 0.000 0.535 138 S N 0.800 116.246 115.700 -0.423 0.000 2.383 138 S HA -0.017 4.454 4.470 0.001 0.000 0.227 138 S C 2.085 176.349 174.600 -0.559 0.000 1.026 138 S CA 1.371 59.018 58.200 -0.921 0.000 0.981 138 S CB -0.217 62.222 63.200 -1.270 0.000 0.818 138 S HN 0.427 nan 8.310 nan 0.000 0.472 139 K N 0.444 120.603 120.400 -0.402 0.000 2.057 139 K HA 0.002 4.322 4.320 0.001 0.000 0.207 139 K C 1.827 178.275 176.600 -0.253 0.000 1.049 139 K CA 1.480 57.573 56.287 -0.323 0.000 0.931 139 K CB -0.418 31.928 32.500 -0.257 0.000 0.714 139 K HN 0.410 nan 8.250 nan 0.000 0.440 140 F N 0.668 120.413 119.950 -0.342 0.000 2.102 140 F HA -0.271 4.257 4.527 0.001 0.000 0.298 140 F C 2.306 178.027 175.800 -0.133 0.000 1.105 140 F CA 1.354 59.201 58.000 -0.254 0.000 1.239 140 F CB -0.365 38.410 39.000 -0.376 0.000 0.991 140 F HN 0.019 nan 8.300 nan 0.000 0.474 141 Y N 0.319 120.606 120.300 -0.023 0.000 2.097 141 Y HA -0.239 4.311 4.550 0.001 0.000 0.282 141 Y C 2.265 178.029 175.900 -0.226 0.000 1.152 141 Y CA 2.216 60.322 58.100 0.010 0.000 1.136 141 Y CB -0.821 37.756 38.460 0.195 0.000 0.975 141 Y HN -0.074 nan 8.280 nan 0.000 0.498 142 V N 0.978 120.668 119.914 -0.373 0.000 2.343 142 V HA -0.306 3.814 4.120 0.001 0.000 0.247 142 V C 1.937 177.776 176.094 -0.424 0.000 1.051 142 V CA 2.094 64.088 62.300 -0.510 0.000 1.036 142 V CB -0.736 30.699 31.823 -0.646 0.000 0.654 142 V HN 0.461 nan 8.190 nan 0.000 0.451 143 N N 0.669 119.129 118.700 -0.401 0.000 2.381 143 N HA -0.089 4.652 4.740 0.001 0.000 0.182 143 N C 1.380 176.649 175.510 -0.402 0.000 1.025 143 N CA 0.985 53.815 53.050 -0.366 0.000 0.888 143 N CB -0.338 37.935 38.487 -0.357 0.000 0.965 143 N HN 0.526 nan 8.380 nan 0.000 0.438 144 N N 0.142 118.542 118.700 -0.501 0.000 2.203 144 N HA 0.036 4.777 4.740 0.001 0.000 0.207 144 N C -0.380 174.912 175.510 -0.363 0.000 1.130 144 N CA -0.162 52.620 53.050 -0.447 0.000 0.861 144 N CB 0.840 38.971 38.487 -0.593 0.000 1.005 144 N HN 0.115 nan 8.380 nan 0.000 0.507 145 L N 2.908 123.882 121.223 -0.415 0.000 2.278 145 L HA 0.392 4.732 4.340 0.001 0.000 0.287 145 L C -2.393 174.350 176.870 -0.212 0.000 1.072 145 L CA -1.605 53.020 54.840 -0.359 0.000 0.819 145 L CB 0.688 42.458 42.059 -0.481 0.000 1.176 145 L HN -0.168 nan 8.230 nan 0.000 0.435 146 P HA 0.023 nan 4.420 nan 0.000 0.268 146 P C 0.521 177.773 177.300 -0.080 0.000 1.208 146 P CA 0.060 63.100 63.100 -0.100 0.000 0.777 146 P CB 0.758 32.418 31.700 -0.067 0.000 0.875 147 S N 2.138 117.797 115.700 -0.068 0.000 2.400 147 S HA -0.216 4.254 4.470 0.001 0.000 0.232 147 S C 1.861 176.445 174.600 -0.028 0.000 1.025 147 S CA 1.591 59.762 58.200 -0.049 0.000 0.993 147 S CB -0.975 62.198 63.200 -0.045 0.000 0.808 147 S HN 0.467 nan 8.310 nan 0.000 0.478 148 A N 1.204 124.009 122.820 -0.025 0.000 1.972 148 A HA -0.086 4.234 4.320 0.001 0.000 0.219 148 A C 1.838 179.422 177.584 0.001 0.000 1.169 148 A CA 1.838 53.868 52.037 -0.011 0.000 0.635 148 A CB -0.690 18.302 19.000 -0.013 0.000 0.810 148 A HN 0.601 nan 8.150 nan 0.000 0.446 149 D N -0.636 119.763 120.400 -0.003 0.000 2.194 149 D HA -0.044 4.597 4.640 0.001 0.000 0.204 149 D C 2.127 178.454 176.300 0.046 0.000 0.964 149 D CA 0.673 54.686 54.000 0.023 0.000 0.846 149 D CB -0.374 40.436 40.800 0.016 0.000 0.962 149 D HN 0.411 nan 8.370 nan 0.000 0.490 150 R N 0.804 121.315 120.500 0.019 0.000 2.103 150 R HA -0.112 4.229 4.340 0.001 0.000 0.242 150 R C 2.328 178.668 176.300 0.067 0.000 1.142 150 R CA 1.650 57.777 56.100 0.046 0.000 0.960 150 R CB -0.388 29.910 30.300 -0.004 0.000 0.858 150 R HN 0.232 nan 8.270 nan 0.000 0.439 151 S N 0.764 116.488 115.700 0.040 0.000 2.447 151 S HA -0.081 4.389 4.470 0.001 0.000 0.233 151 S C 1.546 176.177 174.600 0.052 0.000 1.006 151 S CA 0.881 59.105 58.200 0.041 0.000 0.957 151 S CB -0.020 63.193 63.200 0.023 0.000 0.773 151 S HN 0.280 nan 8.310 nan 0.000 0.507 152 K N 0.611 121.047 120.400 0.060 0.000 2.432 152 K HA 0.246 4.566 4.320 0.001 0.000 0.196 152 K C -0.035 176.620 176.600 0.091 0.000 1.038 152 K CA 0.050 56.377 56.287 0.065 0.000 0.986 152 K CB -0.220 32.316 32.500 0.060 0.000 0.782 152 K HN 0.415 nan 8.250 nan 0.000 0.485 153 L N 1.215 122.509 121.223 0.118 0.000 2.433 153 L HA 0.039 4.380 4.340 0.001 0.000 0.275 153 L C 1.297 178.232 176.870 0.108 0.000 1.128 153 L CA -0.451 54.476 54.840 0.144 0.000 0.875 153 L CB 0.995 43.184 42.059 0.216 0.000 1.171 153 L HN 0.131 nan 8.230 nan 0.000 0.463 154 A N 3.381 126.250 122.820 0.081 0.000 2.016 154 A HA 0.387 4.708 4.320 0.001 0.000 0.217 154 A C 0.975 178.592 177.584 0.054 0.000 1.162 154 A CA 1.000 53.070 52.037 0.056 0.000 0.662 154 A CB -0.023 18.996 19.000 0.032 0.000 0.812 154 A HN 0.814 nan 8.150 nan 0.000 0.450 155 G N -2.797 106.040 108.800 0.062 0.000 2.411 155 G HA2 0.414 4.374 3.960 0.001 0.000 0.295 155 G HA3 0.414 4.374 3.960 0.001 0.000 0.295 155 G C -1.870 173.056 174.900 0.044 0.000 1.542 155 G CA -0.418 44.711 45.100 0.049 0.000 0.814 155 G HN 0.480 nan 8.290 nan 0.000 0.557 156 Y N 1.215 121.447 120.300 -0.115 0.000 2.338 156 Y HA 0.735 5.285 4.550 0.001 0.000 0.333 156 Y C -0.891 174.910 175.900 -0.165 0.000 0.968 156 Y CA -1.215 56.722 58.100 -0.271 0.000 1.123 156 Y CB 1.418 39.442 38.460 -0.726 0.000 1.165 156 Y HN 0.498 nan 8.280 nan 0.000 0.452 157 L N 6.079 126.723 121.223 -0.965 0.000 2.296 157 L HA 0.469 4.809 4.340 0.001 0.000 0.286 157 L C -0.718 175.453 176.870 -1.164 0.000 1.023 157 L CA -0.790 53.596 54.840 -0.756 0.000 0.812 157 L CB 1.604 43.537 42.059 -0.210 0.000 1.223 157 L HN 0.649 nan 8.230 nan 0.000 0.421 158 N N 2.247 120.284 118.700 -1.105 0.000 2.321 158 N HA 0.604 5.345 4.740 0.001 0.000 0.299 158 N C -1.600 173.303 175.510 -1.011 0.000 1.048 158 N CA -0.331 52.297 53.050 -0.702 0.000 0.836 158 N CB 1.273 39.704 38.487 -0.095 0.000 1.269 158 N HN 0.255 nan 8.380 nan 0.000 0.486 159 F N 1.314 121.242 119.950 -0.038 0.000 2.610 159 F HA 0.295 4.822 4.527 0.001 0.000 0.355 159 F C -0.455 175.402 175.800 0.094 0.000 1.140 159 F CA -0.860 57.124 58.000 -0.025 0.000 1.037 159 F CB 1.443 40.416 39.000 -0.045 0.000 1.287 159 F HN 0.292 nan 8.300 nan 0.000 0.457 160 D N 5.626 126.175 120.400 0.249 0.000 2.402 160 D HA 0.498 5.139 4.640 0.001 0.000 0.252 160 D C -0.453 176.051 176.300 0.341 0.000 1.294 160 D CA -0.188 53.992 54.000 0.299 0.000 0.948 160 D CB 0.749 41.767 40.800 0.364 0.000 1.202 160 D HN 0.574 nan 8.370 nan 0.000 0.561 161 M N 3.731 123.493 119.600 0.270 0.000 4.014 161 M HA -0.188 4.292 4.480 0.001 0.000 0.157 161 M C 0.002 176.382 176.300 0.134 0.000 1.527 161 M CA 0.397 55.832 55.300 0.225 0.000 1.087 161 M CB -0.978 31.806 32.600 0.306 0.000 1.343 161 M HN 0.593 nan 8.290 nan 0.000 0.231 162 I N -2.048 118.568 120.570 0.075 0.000 4.160 162 I HA 0.540 4.710 4.170 0.001 0.000 0.325 162 I C 0.925 177.027 176.117 -0.026 0.000 1.455 162 I CA 0.316 61.630 61.300 0.022 0.000 1.142 162 I CB 1.172 39.235 38.000 0.105 0.000 1.262 162 I HN 0.595 nan 8.210 nan 0.000 0.483 163 G N 0.765 109.549 108.800 -0.027 0.000 4.100 163 G HA2 0.278 4.238 3.960 0.001 0.000 0.294 163 G HA3 0.278 4.238 3.960 0.001 0.000 0.294 163 G C -0.052 174.818 174.900 -0.049 0.000 1.040 163 G CA -0.110 44.974 45.100 -0.027 0.000 0.829 163 G HN 0.217 nan 8.290 nan 0.000 0.505 164 S N 1.643 117.278 115.700 -0.108 0.000 2.546 164 S HA 0.118 4.589 4.470 0.001 0.000 0.290 164 S C -1.296 173.273 174.600 -0.051 0.000 1.290 164 S CA -0.419 57.733 58.200 -0.079 0.000 1.069 164 S CB 1.772 64.886 63.200 -0.143 0.000 0.846 164 S HN 0.068 nan 8.310 nan 0.000 0.495 165 P HA -0.059 nan 4.420 nan 0.000 0.221 165 P C 0.394 177.698 177.300 0.008 0.000 1.145 165 P CA 0.968 64.071 63.100 0.006 0.000 0.795 165 P CB 0.121 31.834 31.700 0.022 0.000 0.775 166 N N -1.149 117.563 118.700 0.019 0.000 2.818 166 N HA 0.171 4.911 4.740 0.001 0.000 0.301 166 N C -2.760 172.806 175.510 0.093 0.000 1.821 166 N CA -2.618 50.454 53.050 0.037 0.000 0.930 166 N CB 0.188 38.680 38.487 0.009 0.000 1.263 166 N HN -0.010 nan 8.380 nan 0.000 0.487 167 P HA 0.298 nan 4.420 nan 0.000 0.277 167 P C 0.221 177.281 177.300 -0.400 0.000 1.240 167 P CA -0.123 62.817 63.100 -0.267 0.000 0.798 167 P CB 1.454 32.806 31.700 -0.579 0.000 0.979 168 G N 0.664 108.999 108.800 -0.775 0.000 2.552 168 G HA2 0.531 4.491 3.960 0.001 0.000 0.324 168 G HA3 0.531 4.491 3.960 0.001 0.000 0.324 168 G C -1.651 171.864 174.900 -2.308 0.000 1.217 168 G CA -0.584 43.427 45.100 -1.815 0.000 0.989 168 G HN 0.362 nan 8.290 nan 0.000 0.490 169 Y N 0.205 118.967 120.300 -2.563 0.000 2.712 169 Y HA 0.435 4.985 4.550 0.001 0.000 0.328 169 Y C -0.699 174.523 175.900 -1.130 0.000 0.995 169 Y CA -0.542 56.688 58.100 -1.448 0.000 1.283 169 Y CB 0.788 38.556 38.460 -1.152 0.000 1.092 169 Y HN 0.227 nan 8.280 nan 0.000 0.519 170 F N 1.629 121.347 119.950 -0.387 0.000 2.420 170 F HA 0.632 5.159 4.527 0.001 0.000 0.342 170 F C -0.144 175.594 175.800 -0.103 0.000 1.113 170 F CA -1.340 56.575 58.000 -0.142 0.000 1.059 170 F CB 1.182 40.153 39.000 -0.050 0.000 1.128 170 F HN -0.039 nan 8.300 nan 0.000 0.475 171 V N 3.565 123.557 119.914 0.129 0.000 2.495 171 V HA 0.303 4.424 4.120 0.001 0.000 0.298 171 V C -0.549 175.679 176.094 0.223 0.000 1.031 171 V CA -1.139 61.194 62.300 0.055 0.000 0.871 171 V CB 1.143 32.994 31.823 0.045 0.000 0.988 171 V HN 0.397 nan 8.190 nan 0.000 0.432 172 Y N 1.823 122.091 120.300 -0.053 0.000 2.597 172 Y HA 0.127 4.677 4.550 0.001 0.000 0.336 172 Y C 0.860 176.785 175.900 0.042 0.000 1.216 172 Y CA -0.749 57.329 58.100 -0.037 0.000 1.463 172 Y CB 0.044 38.429 38.460 -0.124 0.000 1.303 172 Y HN 0.707 nan 8.280 nan 0.000 0.576 173 D N 2.088 122.607 120.400 0.198 0.000 2.973 173 D HA 0.142 4.782 4.640 0.001 0.000 0.263 173 D C -0.341 176.040 176.300 0.136 0.000 1.266 173 D CA 0.036 54.125 54.000 0.148 0.000 0.975 173 D CB -0.109 40.758 40.800 0.111 0.000 1.032 173 D HN 0.436 nan 8.370 nan 0.000 0.510 174 D N -0.349 120.152 120.400 0.168 0.000 3.387 174 D HA 0.057 4.697 4.640 0.001 0.000 0.216 174 D C -0.269 176.108 176.300 0.129 0.000 1.147 174 D CA -0.350 53.742 54.000 0.153 0.000 1.258 174 D CB -0.380 40.545 40.800 0.209 0.000 0.945 174 D HN 0.262 nan 8.370 nan 0.000 0.225 175 D N 1.419 121.895 120.400 0.126 0.000 2.493 175 D HA -0.021 4.620 4.640 0.001 0.000 0.240 175 D C -1.465 174.889 176.300 0.089 0.000 1.142 175 D CA -0.838 53.219 54.000 0.096 0.000 0.872 175 D CB 1.388 42.239 40.800 0.085 0.000 1.173 175 D HN -0.087 nan 8.370 nan 0.000 0.467 176 P HA -0.125 nan 4.420 nan 0.000 0.219 176 P C 1.336 178.674 177.300 0.064 0.000 1.150 176 P CA 0.483 63.627 63.100 0.073 0.000 0.814 176 P CB 0.229 31.966 31.700 0.061 0.000 0.787 177 V N 0.294 120.236 119.914 0.046 0.000 2.453 177 V HA -0.176 3.945 4.120 0.001 0.000 0.247 177 V C 2.689 178.787 176.094 0.007 0.000 1.048 177 V CA 1.341 63.658 62.300 0.029 0.000 1.049 177 V CB -0.971 30.863 31.823 0.018 0.000 0.672 177 V HN -0.027 nan 8.190 nan 0.000 0.457 178 I N 0.194 120.765 120.570 0.001 0.000 2.226 178 I HA -0.257 3.914 4.170 0.001 0.000 0.245 178 I C 2.591 178.716 176.117 0.013 0.000 1.100 178 I CA 1.961 63.225 61.300 -0.060 0.000 1.374 178 I CB -0.350 37.632 38.000 -0.031 0.000 1.057 178 I HN 0.398 nan 8.210 nan 0.000 0.413 179 E N 1.331 121.611 120.200 0.133 0.000 2.077 179 E HA -0.303 4.048 4.350 0.001 0.000 0.193 179 E C 2.114 178.834 176.600 0.200 0.000 0.989 179 E CA 1.417 57.953 56.400 0.226 0.000 0.800 179 E CB 0.097 29.905 29.700 0.180 0.000 0.746 179 E HN 0.109 nan 8.360 nan 0.000 0.452 180 K N 0.148 120.624 120.400 0.127 0.000 2.097 180 K HA -0.115 4.206 4.320 0.001 0.000 0.206 180 K C 2.158 178.839 176.600 0.134 0.000 1.049 180 K CA 1.762 58.123 56.287 0.123 0.000 0.933 180 K CB -0.801 31.751 32.500 0.086 0.000 0.717 180 K HN 0.246 nan 8.250 nan 0.000 0.442 181 T N -1.184 113.413 114.554 0.072 0.000 2.746 181 T HA -0.131 4.219 4.350 0.001 0.000 0.267 181 T C 1.724 176.533 174.700 0.182 0.000 1.039 181 T CA 1.305 63.444 62.100 0.066 0.000 1.142 181 T CB -0.351 68.459 68.868 -0.096 0.000 0.866 181 T HN 0.104 nan 8.240 nan 0.000 0.444 182 F N 1.566 121.651 119.950 0.225 0.000 2.146 182 F HA 0.255 4.782 4.527 0.001 0.000 0.298 182 F C 2.580 178.608 175.800 0.380 0.000 1.096 182 F CA 0.933 59.116 58.000 0.305 0.000 1.275 182 F CB -0.409 38.740 39.000 0.249 0.000 1.008 182 F HN 0.190 nan 8.300 nan 0.000 0.480 183 K N 0.124 120.800 120.400 0.459 0.000 2.147 183 K HA -0.165 4.156 4.320 0.001 0.000 0.205 183 K C 1.716 178.479 176.600 0.271 0.000 1.049 183 K CA 1.499 57.994 56.287 0.347 0.000 0.936 183 K CB -0.486 32.149 32.500 0.226 0.000 0.722 183 K HN 0.403 nan 8.250 nan 0.000 0.446 184 N N -0.018 118.813 118.700 0.218 0.000 2.166 184 N HA -0.209 4.531 4.740 0.001 0.000 0.186 184 N C 1.780 177.310 175.510 0.033 0.000 1.019 184 N CA 0.940 54.067 53.050 0.128 0.000 0.856 184 N CB -0.144 38.432 38.487 0.148 0.000 0.993 184 N HN 0.183 nan 8.380 nan 0.000 0.426 185 Y N 0.857 121.104 120.300 -0.088 0.000 2.145 185 Y HA -0.181 4.369 4.550 0.001 0.000 0.286 185 Y C 1.724 177.441 175.900 -0.305 0.000 1.145 185 Y CA 1.510 59.377 58.100 -0.388 0.000 1.148 185 Y CB -0.446 37.711 38.460 -0.504 0.000 0.981 185 Y HN -0.037 nan 8.280 nan 0.000 0.507 186 F N -0.115 119.794 119.950 -0.069 0.000 2.216 186 F HA -0.148 4.380 4.527 0.001 0.000 0.300 186 F C 2.553 178.248 175.800 -0.174 0.000 1.085 186 F CA 1.222 59.140 58.000 -0.137 0.000 1.326 186 F CB -0.934 38.061 39.000 -0.008 0.000 1.027 186 F HN 0.162 nan 8.300 nan 0.000 0.497 187 A N 0.109 122.948 122.820 0.032 0.000 1.933 187 A HA -0.062 4.259 4.320 0.001 0.000 0.218 187 A C 2.536 180.052 177.584 -0.114 0.000 1.175 187 A CA 1.643 53.672 52.037 -0.013 0.000 0.628 187 A CB -1.552 17.454 19.000 0.012 0.000 0.814 187 A HN 0.387 nan 8.150 nan 0.000 0.444 188 G N -0.494 108.168 108.800 -0.229 0.000 2.471 188 G HA2 -0.025 3.935 3.960 0.001 0.000 0.219 188 G HA3 -0.025 3.935 3.960 0.001 0.000 0.219 188 G C 1.307 176.023 174.900 -0.306 0.000 1.125 188 G CA 0.874 45.809 45.100 -0.274 0.000 0.775 188 G HN 0.465 nan 8.290 nan 0.000 0.548 189 L N -0.650 120.355 121.223 -0.363 0.000 2.567 189 L HA 0.195 4.535 4.340 0.001 0.000 0.225 189 L C 0.625 177.407 176.870 -0.148 0.000 1.119 189 L CA -0.171 54.499 54.840 -0.284 0.000 0.871 189 L CB -0.215 41.631 42.059 -0.355 0.000 1.036 189 L HN 0.050 nan 8.230 nan 0.000 0.459 190 N N -0.084 118.554 118.700 -0.103 0.000 2.754 190 N HA -0.140 4.600 4.740 0.001 0.000 0.248 190 N C -0.793 174.706 175.510 -0.017 0.000 1.093 190 N CA 0.425 53.446 53.050 -0.048 0.000 0.699 190 N CB -1.569 36.889 38.487 -0.048 0.000 1.016 190 N HN 0.026 nan 8.380 nan 0.000 0.552 191 V N 1.297 121.218 119.914 0.011 0.000 2.357 191 V HA 0.430 4.551 4.120 0.001 0.000 0.284 191 V C -1.726 174.442 176.094 0.124 0.000 1.018 191 V CA -1.329 61.004 62.300 0.055 0.000 0.841 191 V CB 1.905 33.721 31.823 -0.013 0.000 0.991 191 V HN 0.002 nan 8.190 nan 0.000 0.437 192 P HA 0.319 nan 4.420 nan 0.000 0.274 192 P C -0.316 177.148 177.300 0.274 0.000 1.237 192 P CA 0.007 63.189 63.100 0.136 0.000 0.793 192 P CB 0.834 32.533 31.700 -0.000 0.000 0.977 193 T N -2.160 112.492 114.554 0.163 0.000 2.916 193 T HA 0.619 4.969 4.350 0.001 0.000 0.292 193 T C -0.538 174.287 174.700 0.208 0.000 1.064 193 T CA -0.817 61.368 62.100 0.142 0.000 1.011 193 T CB 1.880 70.691 68.868 -0.096 0.000 1.152 193 T HN 0.369 nan 8.240 nan 0.000 0.510 194 E N 0.702 121.050 120.200 0.247 0.000 2.336 194 E HA 0.509 4.859 4.350 0.001 0.000 0.267 194 E C -0.026 176.778 176.600 0.340 0.000 0.906 194 E CA -1.219 55.362 56.400 0.303 0.000 0.781 194 E CB 2.255 32.230 29.700 0.459 0.000 1.261 194 E HN 0.808 nan 8.360 nan 0.000 0.436 195 I N -1.059 119.676 120.570 0.276 0.000 2.692 195 I HA 0.186 4.357 4.170 0.001 0.000 0.284 195 I C 0.333 176.609 176.117 0.266 0.000 1.159 195 I CA -0.230 61.208 61.300 0.231 0.000 1.423 195 I CB 0.511 38.602 38.000 0.151 0.000 1.380 195 I HN 0.357 nan 8.210 nan 0.000 0.580 196 E N 5.683 125.998 120.200 0.192 0.000 2.257 196 E HA 0.181 4.532 4.350 0.001 0.000 0.278 196 E C -0.336 176.224 176.600 -0.067 0.000 1.049 196 E CA 0.017 56.439 56.400 0.038 0.000 0.876 196 E CB 0.966 30.682 29.700 0.025 0.000 1.035 196 E HN 0.820 nan 8.360 nan 0.000 0.419 203 S N -1.323 114.360 115.700 -0.029 0.000 2.790 203 S HA 0.421 4.891 4.470 0.001 0.000 0.292 203 S C -0.598 174.060 174.600 0.097 0.000 1.197 203 S CA 0.059 58.326 58.200 0.110 0.000 0.851 203 S CB 1.472 64.842 63.200 0.282 0.000 1.217 203 S HN 0.336 nan 8.310 nan 0.000 0.526 204 D N 1.044 121.571 120.400 0.212 0.000 2.378 204 D HA -0.068 4.572 4.640 0.001 0.000 0.222 204 D C 1.378 177.780 176.300 0.170 0.000 0.980 204 D CA 0.708 54.729 54.000 0.035 0.000 0.907 204 D CB -0.252 40.536 40.800 -0.020 0.000 0.899 204 D HN 0.663 nan 8.370 nan 0.000 0.527 205 H N 0.139 119.381 119.070 0.287 0.000 2.524 205 H HA 0.172 4.728 4.556 0.001 0.000 0.282 205 H C 1.829 177.289 175.328 0.220 0.000 1.016 205 H CA 0.888 57.166 56.048 0.382 0.000 1.270 205 H CB -0.386 29.653 29.762 0.461 0.000 1.394 205 H HN 0.023 nan 8.280 nan 0.000 0.568 206 A N 2.598 125.141 122.820 -0.463 0.000 1.877 206 A HA -0.066 4.254 4.320 0.001 0.000 0.216 206 A C 0.098 177.568 177.584 -0.190 0.000 1.186 206 A CA 1.333 53.135 52.037 -0.391 0.000 0.620 206 A CB -1.239 17.521 19.000 -0.400 0.000 0.822 206 A HN 0.432 nan 8.150 nan 0.000 0.443 207 P HA -0.078 nan 4.420 nan 0.000 0.220 207 P C 0.970 178.103 177.300 -0.279 0.000 1.148 207 P CA 0.863 63.789 63.100 -0.289 0.000 0.803 207 P CB -0.172 31.264 31.700 -0.439 0.000 0.782 208 F N 0.606 120.458 119.950 -0.164 0.000 2.128 208 F HA -0.040 4.487 4.527 0.001 0.000 0.295 208 F C 2.559 178.355 175.800 -0.007 0.000 1.100 208 F CA 1.332 59.290 58.000 -0.070 0.000 1.260 208 F CB -0.837 38.141 39.000 -0.037 0.000 1.009 208 F HN -0.187 nan 8.300 nan 0.000 0.476 209 K N 0.401 120.929 120.400 0.213 0.000 2.063 209 K HA -0.216 4.104 4.320 0.001 0.000 0.208 209 K C 1.585 178.214 176.600 0.049 0.000 1.048 209 K CA 1.825 58.193 56.287 0.134 0.000 0.928 209 K CB -0.176 32.391 32.500 0.111 0.000 0.713 209 K HN 0.118 nan 8.250 nan 0.000 0.442 210 N N 0.363 119.055 118.700 -0.013 0.000 2.512 210 N HA -0.083 4.657 4.740 0.001 0.000 0.183 210 N C 0.982 176.467 175.510 -0.041 0.000 1.073 210 N CA 1.169 54.192 53.050 -0.044 0.000 0.911 210 N CB 0.449 38.883 38.487 -0.087 0.000 0.964 210 N HN 0.265 nan 8.380 nan 0.000 0.447 211 V N -4.320 115.574 119.914 -0.033 0.000 3.121 211 V HA 0.587 4.708 4.120 0.001 0.000 0.344 211 V C 1.080 177.182 176.094 0.013 0.000 1.390 211 V CA 0.048 62.329 62.300 -0.032 0.000 1.177 211 V CB -0.035 31.744 31.823 -0.072 0.000 1.163 211 V HN 0.151 nan 8.190 nan 0.000 0.484 212 G N 0.189 109.013 108.800 0.040 0.000 2.143 212 G HA2 -0.209 3.751 3.960 0.001 0.000 0.249 212 G HA3 -0.209 3.751 3.960 0.001 0.000 0.249 212 G C 0.052 175.007 174.900 0.091 0.000 0.981 212 G CA 0.045 45.179 45.100 0.057 0.000 0.665 212 G HN 0.842 nan 8.290 nan 0.000 0.528 213 V N 1.750 121.746 119.914 0.138 0.000 2.555 213 V HA 0.345 4.465 4.120 0.001 0.000 0.286 213 V C -1.275 174.925 176.094 0.176 0.000 1.044 213 V CA -1.154 61.257 62.300 0.186 0.000 1.026 213 V CB 1.197 33.209 31.823 0.316 0.000 0.981 213 V HN 0.141 nan 8.190 nan 0.000 0.480 214 P HA 0.178 nan 4.420 nan 0.000 0.265 214 P C -0.628 176.760 177.300 0.147 0.000 1.193 214 P CA 0.313 63.486 63.100 0.122 0.000 0.765 214 P CB 0.605 32.355 31.700 0.084 0.000 0.823 215 V N 0.862 120.876 119.914 0.167 0.000 3.102 215 V HA 1.042 5.163 4.120 0.001 0.000 0.312 215 V C -0.160 176.020 176.094 0.144 0.000 1.135 215 V CA -0.518 61.895 62.300 0.189 0.000 1.022 215 V CB 2.012 34.046 31.823 0.352 0.000 1.056 215 V HN 0.730 nan 8.190 nan 0.000 0.436 216 G N -0.567 108.261 108.800 0.047 0.000 2.548 216 G HA2 0.934 4.894 3.960 0.001 0.000 0.301 216 G HA3 0.934 4.894 3.960 0.001 0.000 0.301 216 G C -0.442 174.140 174.900 -0.531 0.000 1.349 216 G CA 0.048 45.143 45.100 -0.007 0.000 0.792 216 G HN 2.042 nan 8.290 nan 0.000 0.481 217 G N -1.750 106.447 108.800 -1.006 0.000 2.320 217 G HA2 0.572 4.532 3.960 0.001 0.000 0.296 217 G HA3 0.572 4.532 3.960 0.001 0.000 0.296 217 G C -1.985 171.954 174.900 -1.602 0.000 1.306 217 G CA -0.730 43.302 45.100 -1.780 0.000 0.836 217 G HN 0.896 nan 8.290 nan 0.000 0.517 218 L N -0.246 120.283 121.223 -1.157 0.000 2.381 218 L HA 0.859 5.199 4.340 0.001 0.000 0.268 218 L C -1.271 175.578 176.870 -0.035 0.000 0.997 218 L CA -0.866 53.681 54.840 -0.487 0.000 0.818 218 L CB 2.380 44.267 42.059 -0.288 0.000 1.310 218 L HN 0.602 nan 8.230 nan 0.000 0.416 219 F N 0.507 120.408 119.950 -0.082 0.000 2.628 219 F HA 0.400 4.927 4.527 0.001 0.000 0.309 219 F C 0.306 176.067 175.800 -0.067 0.000 1.108 219 F CA -0.611 57.377 58.000 -0.020 0.000 0.971 219 F CB 2.066 41.086 39.000 0.034 0.000 1.279 219 F HN 0.466 nan 8.300 nan 0.000 0.441 220 T N 1.066 115.231 114.554 -0.648 0.000 3.085 220 T HA 0.603 4.954 4.350 0.001 0.000 0.264 220 T C 0.564 174.643 174.700 -1.035 0.000 1.019 220 T CA 0.028 61.659 62.100 -0.783 0.000 0.910 220 T CB -0.511 67.998 68.868 -0.597 0.000 1.059 220 T HN 1.781 nan 8.240 nan 0.000 0.542 221 G N -0.015 107.606 108.800 -1.964 0.000 2.650 221 G HA2 0.434 4.394 3.960 0.001 0.000 0.686 221 G HA3 0.434 4.394 3.960 0.001 0.000 0.686 221 G C -0.204 174.249 174.900 -0.746 0.000 1.205 221 G CA -0.546 43.581 45.100 -1.621 0.000 0.781 221 G HN 0.847 nan 8.290 nan 0.000 0.648 222 A N 0.394 122.989 122.820 -0.375 0.000 2.751 222 A HA 0.928 5.249 4.320 0.001 0.000 0.201 222 A C 2.151 179.608 177.584 -0.212 0.000 1.619 222 A CA 0.946 52.734 52.037 -0.416 0.000 1.607 222 A CB -0.475 18.014 19.000 -0.852 0.000 1.580 222 A HN 2.348 nan 8.150 nan 0.000 0.499 223 G N -1.333 107.293 108.800 -0.289 0.000 2.712 223 G HA2 0.260 4.221 3.960 0.001 0.000 0.212 223 G HA3 0.260 4.221 3.960 0.001 0.000 0.212 223 G C 0.292 175.334 174.900 0.238 0.000 1.142 223 G CA 0.269 45.400 45.100 0.051 0.000 0.789 223 G HN 0.327 nan 8.290 nan 0.000 0.535 224 Y N 1.148 121.511 120.300 0.104 0.000 2.426 224 Y HA 0.284 4.835 4.550 0.001 0.000 0.344 224 Y C 1.076 176.974 175.900 -0.003 0.000 1.256 224 Y CA -1.041 57.132 58.100 0.121 0.000 1.451 224 Y CB -0.067 38.531 38.460 0.230 0.000 1.342 224 Y HN -0.228 nan 8.280 nan 0.000 0.600 225 T N 2.858 117.452 114.554 0.067 0.000 2.817 225 T HA 0.148 4.498 4.350 0.001 0.000 0.293 225 T C 0.108 174.590 174.700 -0.363 0.000 0.964 225 T CA -0.847 61.148 62.100 -0.174 0.000 1.085 225 T CB 0.370 69.190 68.868 -0.080 0.000 0.921 225 T HN 0.364 nan 8.240 nan 0.000 0.502 226 K N 2.924 122.913 120.400 -0.684 0.000 2.416 226 K HA 0.168 4.488 4.320 0.001 0.000 0.283 226 K C 0.669 177.194 176.600 -0.126 0.000 1.037 226 K CA -0.410 55.549 56.287 -0.546 0.000 0.995 226 K CB 0.347 32.569 32.500 -0.462 0.000 0.938 226 K HN 0.732 nan 8.250 nan 0.000 0.475 227 S N 3.266 118.986 115.700 0.033 0.000 2.645 227 S HA 0.278 4.748 4.470 0.001 0.000 0.266 227 S C 1.345 175.959 174.600 0.024 0.000 1.258 227 S CA -0.252 57.970 58.200 0.035 0.000 0.990 227 S CB 1.539 64.784 63.200 0.075 0.000 0.967 227 S HN 0.689 nan 8.310 nan 0.000 0.556 228 A N 1.702 124.526 122.820 0.007 0.000 1.892 228 A HA 0.016 4.337 4.320 0.001 0.000 0.218 228 A C 2.431 180.010 177.584 -0.008 0.000 1.188 228 A CA 2.257 54.294 52.037 -0.001 0.000 0.631 228 A CB -1.808 17.188 19.000 -0.006 0.000 0.822 228 A HN 1.441 nan 8.150 nan 0.000 0.447 229 A N -1.096 121.715 122.820 -0.015 0.000 1.933 229 A HA -0.201 4.119 4.320 0.001 0.000 0.218 229 A C 2.117 179.635 177.584 -0.110 0.000 1.175 229 A CA 1.703 53.706 52.037 -0.056 0.000 0.628 229 A CB -0.518 18.452 19.000 -0.049 0.000 0.814 229 A HN 0.683 nan 8.150 nan 0.000 0.444 230 Q N -0.813 118.960 119.800 -0.046 0.000 2.123 230 Q HA -0.000 4.340 4.340 0.001 0.000 0.199 230 Q C 2.379 178.415 176.000 0.060 0.000 0.966 230 Q CA 1.149 56.918 55.803 -0.056 0.000 0.845 230 Q CB -0.326 28.595 28.738 0.306 0.000 0.907 230 Q HN 0.679 nan 8.270 nan 0.000 0.439 231 A N 0.795 123.663 122.820 0.081 0.000 1.969 231 A HA -0.233 4.088 4.320 0.001 0.000 0.218 231 A C 1.920 179.528 177.584 0.040 0.000 1.169 231 A CA 1.288 53.379 52.037 0.091 0.000 0.635 231 A CB -0.324 18.708 19.000 0.053 0.000 0.810 231 A HN 0.306 nan 8.150 nan 0.000 0.445 232 Q N -0.105 119.683 119.800 -0.020 0.000 2.084 232 Q HA -0.193 4.148 4.340 0.001 0.000 0.202 232 Q C 2.016 177.967 176.000 -0.081 0.000 0.978 232 Q CA 1.953 57.731 55.803 -0.043 0.000 0.844 232 Q CB -0.164 28.539 28.738 -0.058 0.000 0.898 232 Q HN 0.887 nan 8.270 nan 0.000 0.426 233 K N -1.755 118.524 120.400 -0.202 0.000 2.314 233 K HA -0.046 4.275 4.320 0.001 0.000 0.198 233 K C 0.921 177.400 176.600 -0.201 0.000 1.045 233 K CA 0.622 56.714 56.287 -0.326 0.000 0.988 233 K CB 0.281 32.392 32.500 -0.648 0.000 0.783 233 K HN 0.155 nan 8.250 nan 0.000 0.484 234 W N 1.417 122.747 121.300 0.051 0.000 2.725 234 W HA 0.374 5.034 4.660 0.001 0.000 0.336 234 W C 0.409 176.979 176.519 0.085 0.000 1.012 234 W CA 0.507 57.907 57.345 0.091 0.000 1.566 234 W CB 0.352 29.894 29.460 0.136 0.000 1.068 234 W HN 0.380 nan 8.180 nan 0.000 0.546 235 G N 0.888 109.834 108.800 0.244 0.000 2.725 235 G HA2 0.293 4.253 3.960 0.001 0.000 0.220 235 G HA3 0.293 4.253 3.960 0.001 0.000 0.220 235 G C 0.396 175.393 174.900 0.163 0.000 1.357 235 G CA 0.149 45.348 45.100 0.164 0.000 0.866 235 G HN 1.064 nan 8.290 nan 0.000 0.548 236 G N -2.554 106.310 108.800 0.106 0.000 2.527 236 G HA2 0.376 4.337 3.960 0.001 0.000 0.227 236 G HA3 0.376 4.337 3.960 0.001 0.000 0.227 236 G C -0.019 174.911 174.900 0.049 0.000 1.291 236 G CA 0.599 45.745 45.100 0.077 0.000 0.904 236 G HN 2.267 nan 8.290 nan 0.000 0.577 237 T N 1.450 116.018 114.554 0.024 0.000 2.809 237 T HA 0.723 5.074 4.350 0.001 0.000 0.296 237 T C 0.584 175.271 174.700 -0.022 0.000 1.015 237 T CA 0.687 62.788 62.100 0.001 0.000 0.954 237 T CB 1.204 70.067 68.868 -0.007 0.000 0.950 237 T HN 1.772 nan 8.240 nan 0.000 0.450 238 A N 1.988 124.801 122.820 -0.012 0.000 2.498 238 A HA 0.568 4.889 4.320 0.001 0.000 0.239 238 A C 1.566 179.124 177.584 -0.044 0.000 1.068 238 A CA 0.492 52.512 52.037 -0.029 0.000 0.766 238 A CB -0.599 18.394 19.000 -0.012 0.000 1.003 238 A HN 1.675 nan 8.150 nan 0.000 0.497 239 G N 0.430 109.191 108.800 -0.065 0.000 2.176 239 G HA2 -0.175 3.785 3.960 0.001 0.000 0.253 239 G HA3 -0.175 3.785 3.960 0.001 0.000 0.253 239 G C 0.121 174.981 174.900 -0.066 0.000 0.979 239 G CA 0.470 45.536 45.100 -0.057 0.000 0.641 239 G HN 0.854 nan 8.290 nan 0.000 0.530 240 Q N 0.023 119.768 119.800 -0.093 0.000 2.301 240 Q HA 0.736 5.076 4.340 0.001 0.000 0.267 240 Q C 0.561 176.464 176.000 -0.160 0.000 1.035 240 Q CA 0.023 55.774 55.803 -0.087 0.000 0.856 240 Q CB 1.777 30.482 28.738 -0.056 0.000 1.337 240 Q HN 0.848 nan 8.270 nan 0.000 0.450 241 A N 1.155 123.914 122.820 -0.103 0.000 2.507 241 A HA 0.085 4.405 4.320 0.001 0.000 0.235 241 A C 0.469 177.960 177.584 -0.156 0.000 1.070 241 A CA 0.061 52.032 52.037 -0.110 0.000 0.768 241 A CB -0.091 18.918 19.000 0.015 0.000 1.011 241 A HN 0.683 nan 8.150 nan 0.000 0.502 242 F N 0.055 119.999 119.950 -0.010 0.000 2.126 242 F HA -0.067 4.461 4.527 0.001 0.000 0.299 242 F C 1.166 176.918 175.800 -0.080 0.000 1.096 242 F CA 2.101 60.060 58.000 -0.068 0.000 1.255 242 F CB 0.038 38.951 39.000 -0.145 0.000 0.997 242 F HN 0.522 nan 8.300 nan 0.000 0.479 243 D N -0.823 119.644 120.400 0.112 0.000 2.421 243 D HA 0.210 4.850 4.640 0.001 0.000 0.254 243 D C 0.678 177.041 176.300 0.105 0.000 1.238 243 D CA -0.307 53.744 54.000 0.084 0.000 0.919 243 D CB 0.713 41.558 40.800 0.074 0.000 1.152 243 D HN -0.018 nan 8.370 nan 0.000 0.552 244 R N 1.656 122.205 120.500 0.082 0.000 2.328 244 R HA 0.046 4.386 4.340 0.001 0.000 0.207 244 R C 0.741 177.106 176.300 0.108 0.000 1.056 244 R CA 0.591 56.740 56.100 0.082 0.000 1.016 244 R CB 0.126 30.457 30.300 0.051 0.000 0.872 244 R HN 0.356 nan 8.270 nan 0.000 0.471 245 c N -0.334 118.345 118.600 0.131 0.000 2.976 245 c HA 0.186 4.757 4.570 0.001 0.000 0.274 245 c C -0.285 173.920 174.090 0.192 0.000 1.487 245 c CA -1.114 55.294 56.329 0.133 0.000 1.789 245 c CB -1.172 41.399 42.510 0.102 0.000 2.771 245 c HN 0.348 nan 8.230 nan 0.000 0.551 246 Y N 2.071 122.411 120.300 0.067 0.000 2.729 246 Y HA 0.047 4.597 4.550 0.001 0.000 0.331 246 Y C 1.231 177.213 175.900 0.136 0.000 1.208 246 Y CA 0.971 59.100 58.100 0.048 0.000 1.521 246 Y CB -0.690 37.752 38.460 -0.030 0.000 1.233 246 Y HN 0.646 nan 8.280 nan 0.000 0.539 247 H N 2.209 121.129 119.070 -0.251 0.000 2.899 247 H HA -0.191 4.366 4.556 0.001 0.000 0.282 247 H C -0.116 175.155 175.328 -0.095 0.000 1.198 247 H CA 0.437 56.318 56.048 -0.279 0.000 1.140 247 H CB -1.070 28.380 29.762 -0.520 0.000 1.317 247 H HN 0.504 nan 8.280 nan 0.000 0.375 248 S N -0.800 114.958 115.700 0.095 0.000 2.648 248 S HA 0.246 4.717 4.470 0.001 0.000 0.305 248 S C 1.214 175.850 174.600 0.062 0.000 1.094 248 S CA -0.254 57.989 58.200 0.072 0.000 0.983 248 S CB 1.831 65.080 63.200 0.082 0.000 1.101 248 S HN 0.384 nan 8.310 nan 0.000 0.514 249 S N -0.294 115.434 115.700 0.047 0.000 2.474 249 S HA -0.119 4.351 4.470 0.001 0.000 0.235 249 S C 1.731 176.358 174.600 0.045 0.000 0.997 249 S CA 0.989 59.213 58.200 0.041 0.000 0.949 249 S CB -1.164 62.055 63.200 0.031 0.000 0.766 249 S HN 0.868 nan 8.310 nan 0.000 0.517 250 c N 0.483 119.114 118.600 0.052 0.000 2.613 250 c HA 0.352 4.922 4.570 0.001 0.000 0.273 250 c C 0.818 174.946 174.090 0.063 0.000 1.304 250 c CA -0.745 55.614 56.329 0.051 0.000 1.702 250 c CB -1.867 40.672 42.510 0.048 0.000 1.792 250 c HN 0.370 nan 8.230 nan 0.000 0.588 251 D N 2.713 123.159 120.400 0.076 0.000 2.608 251 D HA 0.214 4.854 4.640 0.001 0.000 0.224 251 D C 0.725 177.067 176.300 0.071 0.000 1.123 251 D CA 0.468 54.522 54.000 0.090 0.000 1.030 251 D CB 0.066 40.940 40.800 0.125 0.000 1.093 251 D HN 0.782 nan 8.370 nan 0.000 0.497 252 S N 0.592 116.325 115.700 0.055 0.000 2.786 252 S HA 0.360 4.830 4.470 0.001 0.000 0.307 252 S C 1.533 176.153 174.600 0.033 0.000 1.121 252 S CA -0.838 57.385 58.200 0.039 0.000 0.975 252 S CB 0.704 63.922 63.200 0.031 0.000 1.220 252 S HN 0.222 nan 8.310 nan 0.000 0.550 253 L N 1.400 122.635 121.223 0.021 0.000 2.187 253 L HA -0.093 4.247 4.340 0.001 0.000 0.213 253 L C 2.773 179.653 176.870 0.018 0.000 1.100 253 L CA 1.430 56.279 54.840 0.016 0.000 0.765 253 L CB -0.750 41.312 42.059 0.004 0.000 0.904 253 L HN 0.922 nan 8.230 nan 0.000 0.437 254 S N -1.432 114.280 115.700 0.020 0.000 2.515 254 S HA -0.125 4.346 4.470 0.001 0.000 0.231 254 S C 1.291 175.907 174.600 0.027 0.000 0.987 254 S CA 0.629 58.841 58.200 0.021 0.000 0.936 254 S CB -0.467 62.745 63.200 0.020 0.000 0.766 254 S HN 0.373 nan 8.310 nan 0.000 0.528 255 N N 1.339 120.060 118.700 0.035 0.000 2.802 255 N HA 0.285 5.025 4.740 0.001 0.000 0.288 255 N C -1.197 174.336 175.510 0.039 0.000 1.268 255 N CA -0.187 52.888 53.050 0.043 0.000 1.035 255 N CB -0.245 38.278 38.487 0.060 0.000 1.353 255 N HN 0.314 nan 8.380 nan 0.000 0.522 256 I N 0.334 120.921 120.570 0.028 0.000 2.569 256 I HA 0.221 4.392 4.170 0.001 0.000 0.290 256 I C -0.454 175.672 176.117 0.015 0.000 1.088 256 I CA -0.707 60.606 61.300 0.021 0.000 1.047 256 I CB 1.816 39.830 38.000 0.023 0.000 1.237 256 I HN 0.185 nan 8.210 nan 0.000 0.421 257 N N 4.857 123.561 118.700 0.007 0.000 2.420 257 N HA 0.082 4.823 4.740 0.001 0.000 0.249 257 N C 0.210 175.732 175.510 0.021 0.000 1.033 257 N CA -0.244 52.813 53.050 0.011 0.000 0.944 257 N CB 1.339 39.825 38.487 -0.003 0.000 1.113 257 N HN 0.406 nan 8.380 nan 0.000 0.502 258 D N 2.294 122.709 120.400 0.025 0.000 2.117 258 D HA -0.121 4.519 4.640 0.001 0.000 0.197 258 D C 1.383 177.708 176.300 0.041 0.000 0.987 258 D CA 1.595 55.611 54.000 0.026 0.000 0.829 258 D CB 0.012 40.822 40.800 0.018 0.000 0.961 258 D HN 0.541 nan 8.370 nan 0.000 0.460 259 T N 0.277 114.865 114.554 0.056 0.000 2.746 259 T HA -0.126 4.225 4.350 0.001 0.000 0.267 259 T C 1.976 176.760 174.700 0.141 0.000 1.039 259 T CA 1.506 63.657 62.100 0.084 0.000 1.142 259 T CB -0.302 68.623 68.868 0.095 0.000 0.866 259 T HN 0.208 nan 8.240 nan 0.000 0.444 260 A N 1.108 124.019 122.820 0.151 0.000 1.898 260 A HA 0.023 4.344 4.320 0.001 0.000 0.216 260 A C 2.227 179.890 177.584 0.132 0.000 1.181 260 A CA 1.157 53.308 52.037 0.190 0.000 0.620 260 A CB -0.769 18.191 19.000 -0.066 0.000 0.819 260 A HN 0.405 nan 8.150 nan 0.000 0.442 261 L N 0.182 121.444 121.223 0.065 0.000 2.046 261 L HA -0.163 4.178 4.340 0.001 0.000 0.208 261 L C 1.955 178.853 176.870 0.047 0.000 1.077 261 L CA 2.713 57.581 54.840 0.047 0.000 0.747 261 L CB -0.573 41.504 42.059 0.030 0.000 0.896 261 L HN 0.454 nan 8.230 nan 0.000 0.432 262 D N -0.644 119.784 120.400 0.047 0.000 2.084 262 D HA -0.183 4.457 4.640 0.001 0.000 0.196 262 D C 2.316 178.635 176.300 0.033 0.000 0.985 262 D CA 1.413 55.428 54.000 0.024 0.000 0.826 262 D CB 0.020 40.832 40.800 0.021 0.000 0.978 262 D HN 0.268 nan 8.370 nan 0.000 0.456 263 R N -0.155 120.397 120.500 0.086 0.000 2.091 263 R HA -0.052 4.289 4.340 0.001 0.000 0.238 263 R C 2.070 178.422 176.300 0.087 0.000 1.136 263 R CA 1.287 57.444 56.100 0.095 0.000 0.959 263 R CB -0.225 30.169 30.300 0.157 0.000 0.856 263 R HN 0.246 nan 8.270 nan 0.000 0.437 264 N N -0.085 118.723 118.700 0.180 0.000 2.300 264 N HA -0.042 4.699 4.740 0.001 0.000 0.179 264 N C 1.659 177.177 175.510 0.013 0.000 1.016 264 N CA 1.046 54.207 53.050 0.184 0.000 0.876 264 N CB -0.001 38.608 38.487 0.202 0.000 0.979 264 N HN 0.078 nan 8.380 nan 0.000 0.432 265 S N 1.199 116.873 115.700 -0.042 0.000 2.368 265 S HA -0.091 4.380 4.470 0.001 0.000 0.225 265 S C 1.228 175.721 174.600 -0.178 0.000 1.030 265 S CA 1.004 59.129 58.200 -0.125 0.000 0.999 265 S CB -0.149 63.002 63.200 -0.081 0.000 0.844 265 S HN 0.302 nan 8.310 nan 0.000 0.459 266 D N 1.746 122.027 120.400 -0.198 0.000 2.144 266 D HA 0.017 4.658 4.640 0.001 0.000 0.199 266 D C 2.102 178.004 176.300 -0.665 0.000 0.984 266 D CA 1.166 54.955 54.000 -0.351 0.000 0.834 266 D CB -0.437 40.208 40.800 -0.258 0.000 0.955 266 D HN 0.390 nan 8.370 nan 0.000 0.465 267 A N 1.055 123.478 122.820 -0.661 0.000 1.930 267 A HA 0.005 4.326 4.320 0.001 0.000 0.217 267 A C 2.315 179.909 177.584 0.017 0.000 1.175 267 A CA 1.955 53.662 52.037 -0.551 0.000 0.627 267 A CB -0.641 18.285 19.000 -0.122 0.000 0.815 267 A HN 0.220 nan 8.150 nan 0.000 0.443 268 A N 0.114 122.959 122.820 0.042 0.000 1.865 268 A HA 0.080 4.401 4.320 0.001 0.000 0.217 268 A C 2.533 180.141 177.584 0.039 0.000 1.191 268 A CA 2.386 54.450 52.037 0.045 0.000 0.623 268 A CB -1.137 17.505 19.000 -0.597 0.000 0.826 268 A HN 1.097 nan 8.150 nan 0.000 0.444 269 A N -1.200 121.589 122.820 -0.052 0.000 1.902 269 A HA -0.164 4.156 4.320 0.001 0.000 0.217 269 A C 1.998 179.633 177.584 0.085 0.000 1.181 269 A CA 2.126 54.200 52.037 0.061 0.000 0.623 269 A CB -0.918 18.021 19.000 -0.102 0.000 0.818 269 A HN 0.801 nan 8.150 nan 0.000 0.443 270 H N 0.023 118.981 119.070 -0.187 0.000 2.319 270 H HA -0.048 4.509 4.556 0.001 0.000 0.299 270 H C 2.155 177.465 175.328 -0.029 0.000 1.092 270 H CA 2.275 58.225 56.048 -0.163 0.000 1.302 270 H CB -0.209 29.360 29.762 -0.321 0.000 1.373 270 H HN 0.395 nan 8.280 nan 0.000 0.497 271 A N 0.282 123.101 122.820 -0.001 0.000 1.898 271 A HA -0.055 4.266 4.320 0.001 0.000 0.216 271 A C 2.546 180.081 177.584 -0.082 0.000 1.181 271 A CA 1.448 53.383 52.037 -0.171 0.000 0.620 271 A CB -0.699 17.991 19.000 -0.517 0.000 0.819 271 A HN 0.507 nan 8.150 nan 0.000 0.442 272 I N -1.928 118.679 120.570 0.062 0.000 2.226 272 I HA -0.285 3.886 4.170 0.001 0.000 0.245 272 I C 2.567 178.741 176.117 0.095 0.000 1.100 272 I CA 1.082 62.433 61.300 0.085 0.000 1.374 272 I CB -0.257 37.849 38.000 0.177 0.000 1.057 272 I HN 0.540 nan 8.210 nan 0.000 0.413 273 W N 0.984 122.215 121.300 -0.115 0.000 2.379 273 W HA -0.180 4.480 4.660 0.001 0.000 0.307 273 W C 2.712 179.157 176.519 -0.122 0.000 1.200 273 W CA 1.569 58.824 57.345 -0.150 0.000 1.297 273 W CB -0.631 28.628 29.460 -0.334 0.000 1.140 273 W HN 0.118 nan 8.180 nan 0.000 0.507 274 T N 1.383 115.930 114.554 -0.011 0.000 2.746 274 T HA -0.163 4.188 4.350 0.001 0.000 0.267 274 T C 1.808 176.485 174.700 -0.038 0.000 1.039 274 T CA 1.208 63.256 62.100 -0.086 0.000 1.142 274 T CB -0.528 68.196 68.868 -0.241 0.000 0.866 274 T HN 0.037 nan 8.240 nan 0.000 0.444 275 L N 1.389 122.579 121.223 -0.054 0.000 2.554 275 L HA 0.093 4.434 4.340 0.001 0.000 0.226 275 L C 2.201 179.054 176.870 -0.029 0.000 1.137 275 L CA 0.553 55.362 54.840 -0.051 0.000 0.863 275 L CB -0.227 41.779 42.059 -0.088 0.000 0.985 275 L HN 0.300 nan 8.230 nan 0.000 0.451 276 S N -3.165 112.531 115.700 -0.007 0.000 2.540 276 S HA 0.190 4.660 4.470 0.001 0.000 0.218 276 S C 0.846 175.455 174.600 0.015 0.000 0.977 276 S CA -0.580 57.611 58.200 -0.016 0.000 0.918 276 S CB 0.220 63.387 63.200 -0.055 0.000 0.806 276 S HN 0.146 nan 8.310 nan 0.000 0.496 277 S N 0.000 115.734 115.700 0.056 0.000 2.498 277 S HA 0.000 4.470 4.470 0.001 0.000 0.327 277 S CA 0.000 58.238 58.200 0.063 0.000 1.107 277 S CB 0.000 63.250 63.200 0.084 0.000 0.593 277 S HN 0.000 nan 8.310 nan 0.000 0.517