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 3det_1_E DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.073 176.094 -0.035 0.000 1.182 2 V CA 0.000 62.282 62.300 -0.029 0.000 1.235 2 V CB 0.000 31.691 31.823 -0.220 0.000 1.184 3 R N 2.875 123.403 120.500 0.048 0.000 2.540 3 R HA 0.912 5.252 4.340 0.001 0.000 0.287 3 R C -0.947 175.388 176.300 0.058 0.000 0.980 3 R CA -0.552 55.569 56.100 0.035 0.000 0.966 3 R CB 1.734 32.059 30.300 0.041 0.000 1.106 3 R HN 0.837 nan 8.270 nan 0.000 0.480 4 L N 4.461 125.705 121.223 0.035 0.000 2.349 4 L HA 0.480 4.821 4.340 0.001 0.000 0.278 4 L C -1.077 175.821 176.870 0.046 0.000 0.996 4 L CA -0.799 54.069 54.840 0.046 0.000 0.825 4 L CB 1.813 43.889 42.059 0.027 0.000 1.243 4 L HN 0.349 nan 8.230 nan 0.000 0.412 5 L N 5.580 126.822 121.223 0.032 0.000 2.388 5 L HA 0.420 4.761 4.340 0.001 0.000 0.267 5 L C -0.349 176.545 176.870 0.040 0.000 0.995 5 L CA -0.290 54.572 54.840 0.036 0.000 0.864 5 L CB 1.369 43.441 42.059 0.021 0.000 1.216 5 L HN 0.669 nan 8.230 nan 0.000 0.430 6 E N 3.216 123.462 120.200 0.078 0.000 2.277 6 E HA 0.573 4.924 4.350 0.001 0.000 0.274 6 E C -0.731 175.939 176.600 0.116 0.000 1.022 6 E CA -0.383 56.096 56.400 0.131 0.000 0.853 6 E CB 2.146 31.991 29.700 0.242 0.000 1.086 6 E HN 0.520 nan 8.360 nan 0.000 0.397 7 S N -0.455 115.318 115.700 0.123 0.000 2.688 7 S HA 0.639 5.109 4.470 0.001 0.000 0.275 7 S C 0.612 175.251 174.600 0.066 0.000 1.175 7 S CA -0.247 57.997 58.200 0.073 0.000 0.818 7 S CB 1.080 64.306 63.200 0.043 0.000 1.157 7 S HN 1.257 nan 8.310 nan 0.000 0.482 8 G N -0.414 108.404 108.800 0.031 0.000 2.143 8 G HA2 -0.031 3.930 3.960 0.001 0.000 0.249 8 G HA3 -0.031 3.930 3.960 0.001 0.000 0.249 8 G C 0.850 175.744 174.900 -0.009 0.000 0.981 8 G CA 0.497 45.606 45.100 0.015 0.000 0.665 8 G HN 1.461 nan 8.290 nan 0.000 0.528 9 G N -0.724 108.074 108.800 -0.005 0.000 2.447 9 G HA2 0.687 4.648 3.960 0.001 0.000 0.269 9 G HA3 0.687 4.648 3.960 0.001 0.000 0.269 9 G C 1.186 176.072 174.900 -0.024 0.000 1.455 9 G CA 1.585 46.676 45.100 -0.014 0.000 1.061 9 G HN 2.046 nan 8.290 nan 0.000 0.545 10 G N -1.944 106.843 108.800 -0.022 0.000 2.358 10 G HA2 0.248 4.209 3.960 0.001 0.000 0.198 10 G HA3 0.248 4.209 3.960 0.001 0.000 0.198 10 G C -1.044 173.853 174.900 -0.004 0.000 1.220 10 G CA -0.017 45.066 45.100 -0.029 0.000 1.187 10 G HN 1.329 nan 8.290 nan 0.000 0.544 11 L N 0.987 122.223 121.223 0.021 0.000 2.307 11 L HA 0.785 5.125 4.340 0.001 0.000 0.282 11 L C 0.391 177.292 176.870 0.053 0.000 1.051 11 L CA -0.432 54.446 54.840 0.063 0.000 0.804 11 L CB 1.568 43.701 42.059 0.122 0.000 1.197 11 L HN 1.513 nan 8.230 nan 0.000 0.431 12 V N 1.810 121.760 119.914 0.059 0.000 2.808 12 V HA 0.531 4.652 4.120 0.001 0.000 0.308 12 V C -0.710 175.415 176.094 0.052 0.000 1.099 12 V CA -0.975 61.349 62.300 0.040 0.000 0.920 12 V CB 1.569 33.401 31.823 0.014 0.000 1.014 12 V HN 0.765 nan 8.190 nan 0.000 0.425 13 Q N 2.864 122.687 119.800 0.039 0.000 2.332 13 Q HA 0.330 4.670 4.340 0.001 0.000 0.263 13 Q C -2.458 173.556 176.000 0.023 0.000 0.979 13 Q CA -1.518 54.306 55.803 0.035 0.000 0.885 13 Q CB 0.718 29.469 28.738 0.023 0.000 1.218 13 Q HN 0.538 nan 8.270 nan 0.000 0.405 14 P HA -0.119 nan 4.420 nan 0.000 0.263 14 P C 0.738 178.037 177.300 -0.000 0.000 1.175 14 P CA 1.261 64.369 63.100 0.014 0.000 0.761 14 P CB 0.277 31.987 31.700 0.016 0.000 0.794 15 G N 1.641 110.434 108.800 -0.011 0.000 2.267 15 G HA2 -0.206 3.754 3.960 0.001 0.000 0.257 15 G HA3 -0.206 3.754 3.960 0.001 0.000 0.257 15 G C 0.718 175.601 174.900 -0.027 0.000 0.998 15 G CA 0.073 45.159 45.100 -0.023 0.000 0.620 15 G HN 0.897 nan 8.290 nan 0.000 0.529 16 G N -0.229 108.560 108.800 -0.020 0.000 2.553 16 G HA2 0.667 4.627 3.960 0.001 0.000 0.278 16 G HA3 0.667 4.627 3.960 0.001 0.000 0.278 16 G C 0.300 175.178 174.900 -0.037 0.000 1.349 16 G CA 1.019 46.104 45.100 -0.024 0.000 1.037 16 G HN 1.789 nan 8.290 nan 0.000 0.508 17 S N -1.353 114.323 115.700 -0.040 0.000 2.546 17 S HA 0.726 5.197 4.470 0.001 0.000 0.274 17 S C -0.775 173.792 174.600 -0.055 0.000 1.121 17 S CA -0.781 57.386 58.200 -0.056 0.000 0.887 17 S CB 1.654 64.817 63.200 -0.061 0.000 1.094 17 S HN 1.396 nan 8.310 nan 0.000 0.474 18 L N -0.927 120.251 121.223 -0.075 0.000 2.466 18 L HA 0.762 5.102 4.340 0.001 0.000 0.258 18 L C -1.214 175.595 176.870 -0.101 0.000 0.973 18 L CA -1.009 53.784 54.840 -0.078 0.000 0.826 18 L CB 2.172 44.183 42.059 -0.080 0.000 1.372 18 L HN 0.812 nan 8.230 nan 0.000 0.409 19 K N 3.292 123.650 120.400 -0.071 0.000 2.404 19 K HA 0.566 4.886 4.320 0.001 0.000 0.257 19 K C -1.036 175.552 176.600 -0.019 0.000 1.026 19 K CA -0.574 55.685 56.287 -0.047 0.000 0.951 19 K CB 0.912 33.403 32.500 -0.015 0.000 1.203 19 K HN 0.698 nan 8.250 nan 0.000 0.446 20 L N 2.479 123.637 121.223 -0.109 0.000 2.426 20 L HA 0.211 4.552 4.340 0.001 0.000 0.271 20 L C 0.171 177.135 176.870 0.157 0.000 1.169 20 L CA -0.218 54.585 54.840 -0.063 0.000 0.836 20 L CB 1.331 43.196 42.059 -0.323 0.000 1.112 20 L HN 0.609 nan 8.230 nan 0.000 0.465 21 S N 0.701 116.520 115.700 0.198 0.000 2.621 21 S HA 0.548 5.019 4.470 0.001 0.000 0.302 21 S C -0.818 173.896 174.600 0.191 0.000 1.093 21 S CA -0.637 57.638 58.200 0.125 0.000 1.017 21 S CB 2.100 65.328 63.200 0.047 0.000 1.077 21 S HN 0.757 nan 8.310 nan 0.000 0.517 22 c N 2.289 120.906 118.600 0.028 0.000 2.620 22 c HA 0.779 5.350 4.570 0.001 0.000 0.356 22 c C -0.157 173.855 174.090 -0.130 0.000 1.082 22 c CA -0.532 55.789 56.329 -0.013 0.000 1.293 22 c CB -0.925 41.520 42.510 -0.108 0.000 1.836 22 c HN 0.978 nan 8.230 nan 0.000 0.453 23 A N 4.588 127.346 122.820 -0.104 0.000 2.301 23 A HA 0.818 5.138 4.320 0.001 0.000 0.298 23 A C 0.371 177.891 177.584 -0.107 0.000 1.185 23 A CA 0.313 52.259 52.037 -0.151 0.000 0.830 23 A CB 0.629 19.567 19.000 -0.103 0.000 1.112 23 A HN 1.975 nan 8.150 nan 0.000 0.508 24 A N 2.138 124.844 122.820 -0.190 0.000 2.320 24 A HA 0.891 5.212 4.320 0.001 0.000 0.334 24 A C 0.157 177.728 177.584 -0.022 0.000 1.147 24 A CA 0.119 52.153 52.037 -0.006 0.000 0.820 24 A CB 0.839 19.890 19.000 0.086 0.000 1.218 24 A HN 2.249 nan 8.150 nan 0.000 0.482 25 S N -0.722 115.080 115.700 0.169 0.000 2.556 25 S HA 0.615 5.086 4.470 0.001 0.000 0.280 25 S C 0.074 174.834 174.600 0.265 0.000 1.141 25 S CA 0.228 58.489 58.200 0.101 0.000 0.883 25 S CB 0.871 64.096 63.200 0.042 0.000 1.103 25 S HN 2.685 nan 8.310 nan 0.000 0.453 26 G N 0.751 109.673 108.800 0.203 0.000 2.134 26 G HA2 0.138 4.098 3.960 0.001 0.000 0.209 26 G HA3 0.138 4.098 3.960 0.001 0.000 0.209 26 G C -0.300 174.835 174.900 0.392 0.000 0.993 26 G CA 0.443 45.684 45.100 0.235 0.000 0.669 26 G HN 2.152 nan 8.290 nan 0.000 0.519 27 F N -2.041 117.942 119.950 0.054 0.000 2.842 27 F HA 0.665 5.192 4.527 0.000 0.000 0.319 27 F C -1.148 174.746 175.800 0.157 0.000 1.159 27 F CA -2.164 55.894 58.000 0.097 0.000 0.902 27 F CB 0.485 39.532 39.000 0.078 0.000 1.311 27 F HN -0.017 nan 8.300 nan 0.000 0.453 28 D N 1.331 121.783 120.400 0.087 0.000 2.338 28 D HA 0.083 4.724 4.640 0.001 0.000 0.255 28 D C 0.592 176.837 176.300 -0.091 0.000 1.237 28 D CA 0.084 54.072 54.000 -0.020 0.000 0.883 28 D CB 0.258 41.096 40.800 0.063 0.000 1.087 28 D HN 0.601 nan 8.370 nan 0.000 0.485 29 Y N 3.230 123.281 120.300 -0.415 0.000 2.333 29 Y HA -0.115 4.436 4.550 0.001 0.000 0.290 29 Y C 0.781 176.676 175.900 -0.008 0.000 1.144 29 Y CA 0.783 58.662 58.100 -0.369 0.000 1.228 29 Y CB 0.015 38.279 38.460 -0.326 0.000 0.985 29 Y HN 0.228 nan 8.280 nan 0.000 0.542 30 S N 0.298 115.972 115.700 -0.043 0.000 2.641 30 S HA 0.242 4.713 4.470 0.001 0.000 0.261 30 S C 0.545 175.119 174.600 -0.043 0.000 1.257 30 S CA -0.216 57.938 58.200 -0.077 0.000 0.983 30 S CB 0.932 64.112 63.200 -0.034 0.000 0.990 30 S HN 0.350 nan 8.310 nan 0.000 0.572 31 R N -1.740 118.718 120.500 -0.071 0.000 3.785 31 R HA -0.170 4.170 4.340 0.001 0.000 0.476 31 R C -1.258 174.919 176.300 -0.206 0.000 0.905 31 R CA 1.300 57.310 56.100 -0.150 0.000 1.412 31 R CB -2.014 28.122 30.300 -0.274 0.000 2.077 31 R HN 0.757 nan 8.270 nan 0.000 0.504 32 Y N -0.995 119.361 120.300 0.093 0.000 2.361 32 Y HA 0.313 4.863 4.550 0.000 0.000 0.337 32 Y C -0.011 175.971 175.900 0.136 0.000 0.965 32 Y CA -1.118 57.098 58.100 0.193 0.000 1.091 32 Y CB 1.212 39.789 38.460 0.195 0.000 1.182 32 Y HN -0.092 nan 8.280 nan 0.000 0.450 33 W N 5.720 127.194 121.300 0.291 0.000 2.388 33 W HA 0.332 4.992 4.660 0.000 0.000 0.308 33 W C -0.578 175.998 176.519 0.094 0.000 1.263 33 W CA -0.583 56.829 57.345 0.113 0.000 1.286 33 W CB 0.423 29.911 29.460 0.046 0.000 1.294 33 W HN 0.220 nan 8.180 nan 0.000 0.493 34 M N 2.744 122.440 119.600 0.160 0.000 2.409 34 M HA 0.420 4.900 4.480 0.001 0.000 0.329 34 M C 0.174 176.532 176.300 0.096 0.000 1.180 34 M CA -0.597 54.754 55.300 0.086 0.000 1.053 34 M CB 1.420 34.037 32.600 0.029 0.000 1.586 34 M HN 0.314 nan 8.290 nan 0.000 0.461 35 S N 0.443 116.152 115.700 0.016 0.000 2.661 35 S HA 0.778 5.248 4.470 0.001 0.000 0.285 35 S C -2.315 172.248 174.600 -0.061 0.000 1.138 35 S CA -0.587 57.709 58.200 0.160 0.000 0.855 35 S CB 1.181 64.605 63.200 0.374 0.000 1.136 35 S HN 0.601 nan 8.310 nan 0.000 0.484 36 W N 1.543 122.977 121.300 0.223 0.000 2.683 36 W HA 0.679 5.339 4.660 0.001 0.000 0.329 36 W C -1.032 175.567 176.519 0.135 0.000 1.037 36 W CA -0.509 56.919 57.345 0.139 0.000 1.232 36 W CB 1.817 31.300 29.460 0.039 0.000 1.390 36 W HN 0.443 nan 8.180 nan 0.000 0.465 37 V N 3.962 124.126 119.914 0.417 0.000 2.864 37 V HA 0.666 4.787 4.120 0.001 0.000 0.314 37 V C -0.158 176.142 176.094 0.343 0.000 1.073 37 V CA -1.278 61.213 62.300 0.318 0.000 0.956 37 V CB 2.008 33.950 31.823 0.199 0.000 1.023 37 V HN 0.585 nan 8.190 nan 0.000 0.435 38 R N 2.358 122.954 120.500 0.160 0.000 2.867 38 R HA 0.801 5.141 4.340 0.001 0.000 0.268 38 R C -1.348 174.949 176.300 -0.005 0.000 1.014 38 R CA -0.892 55.151 56.100 -0.094 0.000 0.946 38 R CB 2.361 32.329 30.300 -0.552 0.000 1.208 38 R HN 0.659 nan 8.270 nan 0.000 0.477 39 Q N 1.290 121.028 119.800 -0.104 0.000 2.269 39 Q HA 0.489 4.829 4.340 0.001 0.000 0.263 39 Q C -1.537 174.415 176.000 -0.081 0.000 0.983 39 Q CA -0.572 55.228 55.803 -0.006 0.000 0.777 39 Q CB 2.343 31.155 28.738 0.125 0.000 1.273 39 Q HN 0.834 nan 8.270 nan 0.000 0.440 40 A N 4.406 127.198 122.820 -0.046 0.000 2.304 40 A HA 0.630 4.950 4.320 0.001 0.000 0.271 40 A C -2.349 175.229 177.584 -0.010 0.000 1.091 40 A CA -1.410 50.605 52.037 -0.035 0.000 0.812 40 A CB -0.019 18.978 19.000 -0.005 0.000 1.056 40 A HN 0.566 nan 8.150 nan 0.000 0.489 41 P HA 0.054 nan 4.420 nan 0.000 0.253 41 P C 1.081 178.390 177.300 0.015 0.000 1.159 41 P CA 2.265 65.370 63.100 0.009 0.000 0.779 41 P CB 0.014 31.730 31.700 0.026 0.000 0.745 42 G N 2.616 111.424 108.800 0.012 0.000 2.216 42 G HA2 -0.347 3.614 3.960 0.001 0.000 0.269 42 G HA3 -0.347 3.614 3.960 0.001 0.000 0.269 42 G C 0.485 175.394 174.900 0.015 0.000 0.981 42 G CA 0.504 45.612 45.100 0.014 0.000 0.658 42 G HN 0.489 nan 8.290 nan 0.000 0.539 43 K N 0.139 120.550 120.400 0.018 0.000 2.318 43 K HA 0.519 4.840 4.320 0.001 0.000 0.243 43 K C 1.430 178.044 176.600 0.024 0.000 1.047 43 K CA -0.200 56.099 56.287 0.022 0.000 0.937 43 K CB 0.240 32.755 32.500 0.025 0.000 1.225 43 K HN 0.208 nan 8.250 nan 0.000 0.506 44 G N 0.068 108.885 108.800 0.029 0.000 2.525 44 G HA2 0.362 4.323 3.960 0.001 0.000 0.287 44 G HA3 0.362 4.323 3.960 0.001 0.000 0.287 44 G C -0.531 174.399 174.900 0.051 0.000 1.350 44 G CA -0.768 44.351 45.100 0.031 0.000 1.039 44 G HN 0.311 nan 8.290 nan 0.000 0.513 45 L N 0.166 121.424 121.223 0.058 0.000 2.357 45 L HA 0.454 4.795 4.340 0.001 0.000 0.273 45 L C -0.087 176.852 176.870 0.115 0.000 1.080 45 L CA -0.551 54.347 54.840 0.096 0.000 0.803 45 L CB 1.322 43.433 42.059 0.087 0.000 1.174 45 L HN 0.205 nan 8.230 nan 0.000 0.443 46 K N 2.403 122.884 120.400 0.135 0.000 2.541 46 K HA 0.161 4.482 4.320 0.001 0.000 0.250 46 K C -1.319 175.403 176.600 0.202 0.000 0.950 46 K CA -0.582 55.799 56.287 0.156 0.000 0.805 46 K CB 2.030 34.597 32.500 0.111 0.000 1.166 46 K HN 0.445 nan 8.250 nan 0.000 0.430 47 W N 5.756 127.115 121.300 0.099 0.000 2.308 47 W HA 0.043 4.703 4.660 0.001 0.000 0.324 47 W C 0.254 176.843 176.519 0.117 0.000 1.387 47 W CA -0.198 57.231 57.345 0.141 0.000 1.250 47 W CB 0.353 29.947 29.460 0.224 0.000 1.257 47 W HN 0.534 nan 8.180 nan 0.000 0.554 48 I N 4.420 124.597 120.570 -0.654 0.000 3.025 48 I HA 0.397 4.568 4.170 0.001 0.000 0.236 48 I C 1.310 176.628 176.117 -1.332 0.000 1.063 48 I CA 1.047 61.863 61.300 -0.807 0.000 1.476 48 I CB -1.421 36.241 38.000 -0.564 0.000 1.331 48 I HN 0.500 nan 8.210 nan 0.000 0.457 49 G N 0.702 108.873 108.800 -1.048 0.000 2.660 49 G HA2 0.563 4.523 3.960 0.001 0.000 0.290 49 G HA3 0.563 4.523 3.960 0.001 0.000 0.290 49 G C -1.561 173.411 174.900 0.121 0.000 1.432 49 G CA -0.379 44.236 45.100 -0.808 0.000 0.807 49 G HN 0.291 nan 8.290 nan 0.000 0.485 50 E N -0.943 119.478 120.200 0.368 0.000 2.343 50 E HA 0.743 5.094 4.350 0.001 0.000 0.270 50 E C -1.599 175.090 176.600 0.148 0.000 0.895 50 E CA -1.013 55.635 56.400 0.414 0.000 0.767 50 E CB 3.042 33.081 29.700 0.566 0.000 1.248 50 E HN 0.539 nan 8.360 nan 0.000 0.440 51 I N 2.789 123.394 120.570 0.058 0.000 2.571 51 I HA 0.245 4.416 4.170 0.001 0.000 0.289 51 I C -0.868 174.982 176.117 -0.444 0.000 1.115 51 I CA -0.869 60.340 61.300 -0.151 0.000 1.045 51 I CB 1.671 39.638 38.000 -0.056 0.000 1.238 51 I HN 0.796 nan 8.210 nan 0.000 0.424 52 N N 7.810 125.939 118.700 -0.952 0.000 2.290 52 N HA 0.342 5.083 4.740 0.001 0.000 0.269 52 N C -2.418 172.618 175.510 -0.790 0.000 1.295 52 N CA -1.177 50.880 53.050 -1.655 0.000 0.932 52 N CB -0.530 36.785 38.487 -1.953 0.000 1.128 52 N HN 0.261 nan 8.380 nan 0.000 0.532 53 P HA -0.070 nan 4.420 nan 0.000 0.215 53 P C 1.211 178.379 177.300 -0.220 0.000 1.157 53 P CA 1.555 64.457 63.100 -0.329 0.000 0.859 53 P CB -0.015 31.559 31.700 -0.210 0.000 0.786 54 V N -4.733 115.058 119.914 -0.205 0.000 3.623 54 V HA 0.150 4.270 4.120 0.001 0.000 0.271 54 V C 0.570 176.595 176.094 -0.115 0.000 1.248 54 V CA 0.713 62.941 62.300 -0.121 0.000 1.156 54 V CB -1.365 30.404 31.823 -0.090 0.000 0.870 54 V HN 0.139 nan 8.190 nan 0.000 0.453 55 S N 0.102 115.699 115.700 -0.171 0.000 3.084 55 S HA -0.243 4.227 4.470 0.001 0.000 0.277 55 S C 1.305 175.839 174.600 -0.109 0.000 1.295 55 S CA 1.265 59.391 58.200 -0.123 0.000 1.170 55 S CB -2.408 60.766 63.200 -0.043 0.000 1.412 55 S HN 1.381 nan 8.310 nan 0.000 0.669 56 S N -0.382 115.239 115.700 -0.132 0.000 2.527 56 S HA 0.255 4.726 4.470 0.001 0.000 0.222 56 S C 0.528 175.073 174.600 -0.092 0.000 0.985 56 S CA 0.556 58.704 58.200 -0.088 0.000 0.921 56 S CB 0.144 63.303 63.200 -0.069 0.000 0.772 56 S HN 0.498 nan 8.310 nan 0.000 0.529 57 T N 2.194 116.645 114.554 -0.172 0.000 2.848 57 T HA 0.672 5.023 4.350 0.001 0.000 0.285 57 T C -0.911 173.696 174.700 -0.154 0.000 0.995 57 T CA -0.489 61.533 62.100 -0.131 0.000 0.970 57 T CB 1.393 70.190 68.868 -0.118 0.000 0.976 57 T HN 0.239 nan 8.240 nan 0.000 0.441 58 I N 3.921 124.461 120.570 -0.049 0.000 2.563 58 I HA 0.342 4.513 4.170 0.001 0.000 0.285 58 I C -1.030 175.046 176.117 -0.067 0.000 1.123 58 I CA -0.952 60.294 61.300 -0.089 0.000 1.059 58 I CB 1.802 39.765 38.000 -0.061 0.000 1.229 58 I HN 0.470 nan 8.210 nan 0.000 0.442 59 N N 5.218 123.893 118.700 -0.042 0.000 2.432 59 N HA 0.668 5.408 4.740 0.001 0.000 0.292 59 N C -1.245 174.134 175.510 -0.218 0.000 1.193 59 N CA -0.569 52.526 53.050 0.076 0.000 0.878 59 N CB 1.482 40.169 38.487 0.333 0.000 1.252 59 N HN 0.319 nan 8.380 nan 0.000 0.520 60 Y N -1.441 118.925 120.300 0.109 0.000 2.665 60 Y HA 0.438 4.989 4.550 0.001 0.000 0.336 60 Y C 0.899 176.734 175.900 -0.110 0.000 1.085 60 Y CA -0.935 57.076 58.100 -0.149 0.000 1.096 60 Y CB 1.182 39.647 38.460 0.009 0.000 1.301 60 Y HN 0.342 nan 8.280 nan 0.000 0.493 61 T N 1.621 116.140 114.554 -0.058 0.000 2.828 61 T HA 0.280 4.630 4.350 0.001 0.000 0.290 61 T C -2.555 172.270 174.700 0.209 0.000 1.019 61 T CA -1.808 60.367 62.100 0.124 0.000 1.031 61 T CB 0.236 69.137 68.868 0.054 0.000 1.001 61 T HN 0.248 nan 8.240 nan 0.000 0.531 62 P HA 0.076 nan 4.420 nan 0.000 0.235 62 P C -0.497 176.888 177.300 0.141 0.000 1.080 62 P CA 0.254 63.446 63.100 0.154 0.000 1.096 62 P CB -0.396 31.384 31.700 0.134 0.000 1.085 63 S N 2.987 118.761 115.700 0.124 0.000 2.894 63 S HA 0.659 5.129 4.470 0.001 0.000 0.298 63 S C -0.270 174.305 174.600 -0.042 0.000 1.054 63 S CA -0.712 57.520 58.200 0.052 0.000 0.903 63 S CB 0.705 63.962 63.200 0.094 0.000 1.356 63 S HN 0.110 nan 8.310 nan 0.000 0.626 64 L N 0.529 121.666 121.223 -0.144 0.000 2.293 64 L HA 0.543 4.884 4.340 0.001 0.000 0.264 64 L C 1.446 178.215 176.870 -0.168 0.000 1.029 64 L CA -1.204 53.557 54.840 -0.131 0.000 0.897 64 L CB 0.735 42.718 42.059 -0.127 0.000 1.497 64 L HN 0.770 nan 8.230 nan 0.000 0.495 65 K N 0.247 120.568 120.400 -0.131 0.000 2.007 65 K HA -0.235 4.085 4.320 0.001 0.000 0.231 65 K C -0.116 176.388 176.600 -0.161 0.000 1.044 65 K CA 2.205 58.420 56.287 -0.120 0.000 0.996 65 K CB -0.180 32.263 32.500 -0.095 0.000 0.738 65 K HN 0.532 nan 8.250 nan 0.000 0.447 66 D N -0.719 119.576 120.400 -0.176 0.000 2.740 66 D HA 0.059 4.699 4.640 0.001 0.000 0.301 66 D C 0.672 176.827 176.300 -0.242 0.000 1.408 66 D CA -0.115 53.768 54.000 -0.194 0.000 0.808 66 D CB 0.942 41.666 40.800 -0.126 0.000 1.128 66 D HN 0.026 nan 8.370 nan 0.000 0.465 67 K N 0.511 120.710 120.400 -0.335 0.000 2.020 67 K HA -0.096 4.224 4.320 0.001 0.000 0.212 67 K C -0.064 176.207 176.600 -0.548 0.000 1.050 67 K CA 1.337 57.315 56.287 -0.514 0.000 0.929 67 K CB -0.099 31.965 32.500 -0.725 0.000 0.714 67 K HN 0.077 nan 8.250 nan 0.000 0.443 68 F N -0.061 119.746 119.950 -0.237 0.000 2.469 68 F HA 0.473 5.001 4.527 0.001 0.000 0.332 68 F C -0.173 175.491 175.800 -0.227 0.000 1.103 68 F CA -1.150 56.733 58.000 -0.194 0.000 0.979 68 F CB 1.604 40.540 39.000 -0.106 0.000 1.137 68 F HN -0.234 nan 8.300 nan 0.000 0.463 69 I N 5.158 125.832 120.570 0.172 0.000 2.583 69 I HA 0.282 4.452 4.170 0.001 0.000 0.276 69 I C -0.772 175.499 176.117 0.257 0.000 1.089 69 I CA -0.235 61.180 61.300 0.192 0.000 1.103 69 I CB 1.140 39.176 38.000 0.061 0.000 1.209 69 I HN 0.483 nan 8.210 nan 0.000 0.484 70 I N 5.039 125.854 120.570 0.409 0.000 2.416 70 I HA 0.204 4.375 4.170 0.001 0.000 0.288 70 I C 0.769 177.024 176.117 0.231 0.000 1.051 70 I CA 0.372 61.828 61.300 0.260 0.000 1.375 70 I CB 1.138 39.242 38.000 0.173 0.000 1.407 70 I HN 0.591 nan 8.210 nan 0.000 0.516 71 S N 6.888 122.750 115.700 0.269 0.000 2.841 71 S HA 0.941 5.411 4.470 0.001 0.000 0.318 71 S C -0.545 174.257 174.600 0.336 0.000 1.127 71 S CA -0.926 57.422 58.200 0.247 0.000 0.883 71 S CB 2.489 65.805 63.200 0.194 0.000 1.271 71 S HN 0.778 nan 8.310 nan 0.000 0.567 72 R N -0.898 119.792 120.500 0.316 0.000 2.728 72 R HA 0.674 5.014 4.340 0.001 0.000 0.274 72 R C -2.601 173.883 176.300 0.307 0.000 1.032 72 R CA -0.653 55.649 56.100 0.337 0.000 0.866 72 R CB 0.735 31.189 30.300 0.257 0.000 1.263 72 R HN 0.579 nan 8.270 nan 0.000 0.475 73 D N 0.369 120.946 120.400 0.294 0.000 2.330 73 D HA 0.280 4.921 4.640 0.001 0.000 0.249 73 D C -0.518 175.882 176.300 0.167 0.000 1.306 73 D CA -0.591 53.541 54.000 0.219 0.000 0.956 73 D CB 0.926 41.880 40.800 0.257 0.000 1.261 73 D HN 0.580 nan 8.370 nan 0.000 0.544 74 N N 1.801 120.620 118.700 0.197 0.000 2.443 74 N HA -0.104 4.636 4.740 0.001 0.000 0.184 74 N C 1.575 177.151 175.510 0.111 0.000 1.037 74 N CA 0.939 54.134 53.050 0.241 0.000 0.896 74 N CB 0.101 38.696 38.487 0.179 0.000 0.959 74 N HN 0.539 nan 8.380 nan 0.000 0.442 75 A N 0.615 123.476 122.820 0.068 0.000 2.067 75 A HA -0.045 4.276 4.320 0.001 0.000 0.219 75 A C 1.811 179.395 177.584 -0.001 0.000 1.158 75 A CA 1.128 53.185 52.037 0.032 0.000 0.661 75 A CB 0.002 19.022 19.000 0.035 0.000 0.801 75 A HN 0.200 nan 8.150 nan 0.000 0.452 76 K N -1.023 119.365 120.400 -0.021 0.000 2.387 76 K HA 0.179 4.499 4.320 0.001 0.000 0.203 76 K C -0.695 175.775 176.600 -0.217 0.000 1.030 76 K CA 0.278 56.521 56.287 -0.073 0.000 1.099 76 K CB 0.460 32.948 32.500 -0.019 0.000 0.863 76 K HN 0.281 nan 8.250 nan 0.000 0.529 77 D N 1.001 121.205 120.400 -0.326 0.000 2.837 77 D HA -0.138 4.503 4.640 0.001 0.000 0.230 77 D C -1.027 174.565 176.300 -1.179 0.000 1.152 77 D CA 1.273 54.765 54.000 -0.846 0.000 0.736 77 D CB -0.844 39.654 40.800 -0.503 0.000 1.084 77 D HN 0.105 nan 8.370 nan 0.000 0.429 78 T N -0.014 114.078 114.554 -0.770 0.000 2.886 78 T HA 0.599 4.950 4.350 0.001 0.000 0.292 78 T C -0.522 173.977 174.700 -0.335 0.000 1.012 78 T CA -0.717 61.059 62.100 -0.540 0.000 0.982 78 T CB 2.046 70.656 68.868 -0.431 0.000 1.018 78 T HN 0.113 nan 8.240 nan 0.000 0.451 79 L N 3.299 124.379 121.223 -0.239 0.000 2.344 79 L HA 0.753 5.094 4.340 0.001 0.000 0.272 79 L C -1.616 175.200 176.870 -0.090 0.000 1.035 79 L CA -0.393 54.457 54.840 0.016 0.000 0.807 79 L CB 0.735 42.861 42.059 0.111 0.000 1.237 79 L HN 0.653 nan 8.230 nan 0.000 0.442 80 Y N 3.610 124.154 120.300 0.406 0.000 2.633 80 Y HA 0.765 5.316 4.550 0.001 0.000 0.339 80 Y C -1.041 175.011 175.900 0.254 0.000 1.045 80 Y CA -0.976 57.317 58.100 0.322 0.000 1.098 80 Y CB 1.841 40.388 38.460 0.144 0.000 1.296 80 Y HN 0.510 nan 8.280 nan 0.000 0.494 81 L N 1.734 122.989 121.223 0.054 0.000 2.676 81 L HA 0.403 4.743 4.340 0.001 0.000 0.262 81 L C -1.741 174.986 176.870 -0.238 0.000 0.965 81 L CA -0.445 54.173 54.840 -0.370 0.000 0.920 81 L CB 1.657 42.870 42.059 -1.410 0.000 1.260 81 L HN 0.677 nan 8.230 nan 0.000 0.422 82 Q N 5.214 124.959 119.800 -0.093 0.000 2.257 82 Q HA 0.712 5.052 4.340 0.001 0.000 0.255 82 Q C -0.945 175.015 176.000 -0.066 0.000 0.920 82 Q CA -0.226 55.527 55.803 -0.083 0.000 0.927 82 Q CB 2.412 31.121 28.738 -0.048 0.000 1.229 82 Q HN 0.585 nan 8.270 nan 0.000 0.433 83 I N 0.923 121.431 120.570 -0.102 0.000 2.433 83 I HA 0.408 4.579 4.170 0.001 0.000 0.292 83 I C -0.238 175.814 176.117 -0.109 0.000 1.001 83 I CA -0.619 60.632 61.300 -0.082 0.000 1.119 83 I CB 2.057 40.016 38.000 -0.068 0.000 1.289 83 I HN 0.458 nan 8.210 nan 0.000 0.438 84 S N 4.036 119.649 115.700 -0.145 0.000 2.607 84 S HA 0.400 4.870 4.470 0.001 0.000 0.303 84 S C -0.494 174.027 174.600 -0.132 0.000 1.086 84 S CA -0.648 57.476 58.200 -0.126 0.000 0.995 84 S CB 1.069 64.189 63.200 -0.134 0.000 1.084 84 S HN 0.576 nan 8.310 nan 0.000 0.507 85 K N 0.405 120.748 120.400 -0.095 0.000 3.311 85 K HA -0.125 4.196 4.320 0.001 0.000 0.270 85 K C -0.442 176.111 176.600 -0.080 0.000 0.927 85 K CA 0.227 56.466 56.287 -0.081 0.000 0.706 85 K CB -2.959 29.488 32.500 -0.089 0.000 1.418 85 K HN 0.367 nan 8.250 nan 0.000 0.459 86 V N 1.523 121.400 119.914 -0.061 0.000 2.599 86 V HA 0.043 4.163 4.120 0.001 0.000 0.300 86 V C 1.419 177.503 176.094 -0.017 0.000 1.034 86 V CA 0.255 62.531 62.300 -0.039 0.000 1.115 86 V CB 0.436 32.248 31.823 -0.019 0.000 0.934 86 V HN 0.572 nan 8.190 nan 0.000 0.485 87 R N 2.653 123.150 120.500 -0.005 0.000 2.888 87 R HA 0.495 4.836 4.340 0.001 0.000 0.266 87 R C 1.182 177.504 176.300 0.037 0.000 1.020 87 R CA -0.027 56.080 56.100 0.011 0.000 0.963 87 R CB 1.389 31.689 30.300 -0.001 0.000 1.197 87 R HN 0.584 nan 8.270 nan 0.000 0.481 88 S N 0.037 115.762 115.700 0.042 0.000 2.465 88 S HA -0.170 4.301 4.470 0.001 0.000 0.241 88 S C 0.927 175.566 174.600 0.066 0.000 1.000 88 S CA 1.438 59.673 58.200 0.059 0.000 0.964 88 S CB -0.288 62.946 63.200 0.056 0.000 0.763 88 S HN 0.745 nan 8.310 nan 0.000 0.512 89 E N 1.601 121.837 120.200 0.060 0.000 2.331 89 E HA -0.064 4.287 4.350 0.001 0.000 0.199 89 E C 0.973 177.635 176.600 0.103 0.000 1.008 89 E CA 1.082 57.525 56.400 0.071 0.000 0.843 89 E CB -0.265 29.474 29.700 0.066 0.000 0.761 89 E HN 0.615 nan 8.360 nan 0.000 0.507 90 D N -0.530 119.943 120.400 0.123 0.000 2.340 90 D HA -0.003 4.638 4.640 0.001 0.000 0.220 90 D C -0.146 176.288 176.300 0.223 0.000 1.039 90 D CA 0.342 54.467 54.000 0.207 0.000 0.866 90 D CB 0.139 41.048 40.800 0.182 0.000 0.913 90 D HN -0.038 nan 8.370 nan 0.000 0.523 91 T N 1.277 115.912 114.554 0.136 0.000 2.752 91 T HA 0.522 4.873 4.350 0.001 0.000 0.295 91 T C 0.045 174.783 174.700 0.063 0.000 0.923 91 T CA -0.050 62.120 62.100 0.117 0.000 1.112 91 T CB 0.667 69.590 68.868 0.091 0.000 0.884 91 T HN 0.145 nan 8.240 nan 0.000 0.525 92 A N 3.652 126.502 122.820 0.049 0.000 2.438 92 A HA 0.652 4.972 4.320 0.001 0.000 0.301 92 A C -1.851 175.643 177.584 -0.150 0.000 1.101 92 A CA -0.866 51.100 52.037 -0.120 0.000 0.621 92 A CB 0.573 19.399 19.000 -0.291 0.000 1.350 92 A HN 0.656 nan 8.150 nan 0.000 0.496 93 L N 0.552 121.626 121.223 -0.250 0.000 2.305 93 L HA 0.667 5.008 4.340 0.001 0.000 0.281 93 L C -1.451 175.140 176.870 -0.466 0.000 1.085 93 L CA -0.044 54.626 54.840 -0.283 0.000 0.813 93 L CB 0.203 42.061 42.059 -0.335 0.000 1.157 93 L HN 0.504 nan 8.230 nan 0.000 0.436 94 Y N 5.152 125.364 120.300 -0.147 0.000 2.385 94 Y HA 0.394 4.944 4.550 0.001 0.000 0.341 94 Y C -0.853 175.114 175.900 0.112 0.000 0.965 94 Y CA -0.080 58.044 58.100 0.040 0.000 1.180 94 Y CB 0.697 39.216 38.460 0.098 0.000 1.139 94 Y HN 0.436 nan 8.280 nan 0.000 0.502 95 Y N 2.623 123.184 120.300 0.435 0.000 2.326 95 Y HA 0.364 4.914 4.550 0.001 0.000 0.337 95 Y C 0.598 176.605 175.900 0.180 0.000 1.023 95 Y CA -1.521 56.790 58.100 0.351 0.000 1.143 95 Y CB 0.669 39.398 38.460 0.447 0.000 1.183 95 Y HN 0.690 nan 8.280 nan 0.000 0.485 96 c N 1.546 120.118 118.600 -0.045 0.000 2.398 96 c HA 0.981 5.551 4.570 0.001 0.000 0.364 96 c C 0.113 174.060 174.090 -0.238 0.000 1.219 96 c CA -0.641 55.343 56.329 -0.576 0.000 2.312 96 c CB -0.050 41.825 42.510 -1.058 0.000 2.428 96 c HN 1.016 nan 8.230 nan 0.000 0.564 97 A N 3.382 126.032 122.820 -0.284 0.000 2.517 97 A HA 0.748 5.068 4.320 0.001 0.000 0.297 97 A C -0.503 176.990 177.584 -0.152 0.000 1.050 97 A CA -0.609 51.264 52.037 -0.274 0.000 0.694 97 A CB 1.042 19.715 19.000 -0.545 0.000 1.277 97 A HN 1.117 nan 8.150 nan 0.000 0.400 98 R N 3.277 123.687 120.500 -0.149 0.000 2.357 98 R HA 0.570 4.911 4.340 0.001 0.000 0.296 98 R C -1.203 175.097 176.300 0.000 0.000 1.052 98 R CA -0.276 55.762 56.100 -0.104 0.000 0.988 98 R CB 0.337 30.410 30.300 -0.378 0.000 1.025 98 R HN 0.719 nan 8.270 nan 0.000 0.469 99 L N 3.885 125.217 121.223 0.181 0.000 2.387 99 L HA 0.547 4.887 4.340 0.001 0.000 0.266 99 L C -0.563 176.553 176.870 0.410 0.000 1.059 99 L CA -0.705 54.264 54.840 0.215 0.000 0.801 99 L CB 0.992 43.181 42.059 0.218 0.000 1.223 99 L HN 0.709 nan 8.230 nan 0.000 0.456 100 Y N 0.338 120.606 120.300 -0.053 0.000 2.965 100 Y HA 0.431 4.982 4.550 0.002 0.000 0.341 100 Y C -1.496 173.599 175.900 -1.342 0.000 1.443 100 Y CA -1.076 56.694 58.100 -0.550 0.000 1.101 100 Y CB 1.352 39.645 38.460 -0.279 0.000 1.969 100 Y HN 0.470 nan 8.280 nan 0.000 0.419 101 Y N -1.397 117.830 120.300 -1.788 0.000 2.750 101 Y HA 0.744 5.295 4.550 0.001 0.000 0.335 101 Y C -0.096 175.322 175.900 -0.803 0.000 1.252 101 Y CA -0.623 56.471 58.100 -1.677 0.000 1.064 101 Y CB 0.910 38.310 38.460 -1.766 0.000 1.321 101 Y HN 0.646 nan 8.280 nan 0.000 0.451 102 G N -0.166 108.457 108.800 -0.294 0.000 2.534 102 G HA2 0.029 3.989 3.960 0.001 0.000 0.224 102 G HA3 0.029 3.989 3.960 0.001 0.000 0.224 102 G C 0.229 175.164 174.900 0.059 0.000 1.822 102 G CA 0.022 45.047 45.100 -0.127 0.000 0.805 102 G HN 0.609 nan 8.290 nan 0.000 0.649 103 Y N 1.196 121.576 120.300 0.133 0.000 2.421 103 Y HA 0.199 4.749 4.550 0.001 0.000 0.292 103 Y C 2.372 178.297 175.900 0.041 0.000 1.136 103 Y CA 0.725 58.908 58.100 0.139 0.000 1.255 103 Y CB 0.033 38.631 38.460 0.230 0.000 0.991 103 Y HN 0.477 nan 8.280 nan 0.000 0.552 104 G N -2.990 105.880 108.800 0.117 0.000 2.977 104 G HA2 -0.180 3.780 3.960 0.001 0.000 0.211 104 G HA3 -0.180 3.780 3.960 0.001 0.000 0.211 104 G C -0.513 174.104 174.900 -0.472 0.000 0.994 104 G CA -0.671 44.174 45.100 -0.425 0.000 0.795 104 G HN 0.136 nan 8.290 nan 0.000 0.518 105 Y N 1.330 121.601 120.300 -0.048 0.000 2.584 105 Y HA 0.510 5.061 4.550 0.001 0.000 0.351 105 Y C 0.588 176.471 175.900 -0.029 0.000 1.030 105 Y CA -1.160 56.951 58.100 0.019 0.000 1.332 105 Y CB -0.092 38.399 38.460 0.051 0.000 1.148 105 Y HN 0.194 nan 8.280 nan 0.000 0.528 106 W N 4.515 125.686 121.300 -0.214 0.000 2.158 106 W HA 0.262 4.922 4.660 0.001 0.000 0.339 106 W C -0.131 176.258 176.519 -0.217 0.000 1.294 106 W CA -0.556 56.586 57.345 -0.338 0.000 1.231 106 W CB -0.101 29.064 29.460 -0.491 0.000 1.143 106 W HN 0.475 nan 8.180 nan 0.000 0.571 107 Y N -0.524 119.774 120.300 -0.003 0.000 2.698 107 Y HA 0.753 5.303 4.550 0.001 0.000 0.332 107 Y C -1.363 174.442 175.900 -0.158 0.000 1.119 107 Y CA -3.656 54.442 58.100 -0.003 0.000 1.109 107 Y CB 0.295 38.817 38.460 0.103 0.000 1.308 107 Y HN 0.181 nan 8.280 nan 0.000 0.499 108 F N 1.542 121.710 119.950 0.362 0.000 2.332 108 F HA 0.303 4.830 4.527 0.001 0.000 0.368 108 F C 0.897 176.773 175.800 0.127 0.000 1.110 108 F CA -0.658 57.378 58.000 0.060 0.000 1.087 108 F CB 1.113 39.927 39.000 -0.311 0.000 1.235 108 F HN 0.722 nan 8.300 nan 0.000 0.470 109 D N 2.146 122.694 120.400 0.247 0.000 2.085 109 D HA -0.040 4.601 4.640 0.001 0.000 0.199 109 D C -0.112 176.245 176.300 0.096 0.000 0.981 109 D CA 1.506 55.627 54.000 0.201 0.000 0.834 109 D CB 0.417 41.328 40.800 0.184 0.000 0.992 109 D HN 0.140 nan 8.370 nan 0.000 0.457 110 V N 0.178 120.104 119.914 0.020 0.000 2.760 110 V HA 0.406 4.526 4.120 0.001 0.000 0.309 110 V C -1.264 174.888 176.094 0.097 0.000 1.077 110 V CA -0.910 61.431 62.300 0.067 0.000 0.910 110 V CB 1.796 33.532 31.823 -0.145 0.000 1.008 110 V HN 0.150 nan 8.190 nan 0.000 0.424 111 W N 1.987 123.240 121.300 -0.078 0.000 2.627 111 W HA 0.785 5.445 4.660 0.000 0.000 0.339 111 W C 0.752 177.258 176.519 -0.022 0.000 1.058 111 W CA -0.669 56.643 57.345 -0.055 0.000 1.223 111 W CB 1.041 30.412 29.460 -0.149 0.000 1.389 111 W HN 0.779 nan 8.180 nan 0.000 0.541 112 G N 0.393 109.358 108.800 0.274 0.000 2.525 112 G HA2 0.429 4.389 3.960 0.001 0.000 0.276 112 G HA3 0.429 4.389 3.960 0.001 0.000 0.276 112 G C 0.561 175.642 174.900 0.302 0.000 1.388 112 G CA 0.053 45.280 45.100 0.210 0.000 1.050 112 G HN 0.653 nan 8.290 nan 0.000 0.520 113 A N -2.137 120.823 122.820 0.233 0.000 2.044 113 A HA 0.596 4.916 4.320 0.001 0.000 0.213 113 A C 1.312 179.043 177.584 0.245 0.000 1.169 113 A CA 1.479 53.652 52.037 0.226 0.000 0.724 113 A CB -0.493 18.577 19.000 0.117 0.000 0.840 113 A HN 2.491 nan 8.150 nan 0.000 0.463 114 G N -2.163 106.740 108.800 0.172 0.000 2.587 114 G HA2 0.238 4.198 3.960 0.001 0.000 0.686 114 G HA3 0.238 4.198 3.960 0.001 0.000 0.686 114 G C -0.586 174.328 174.900 0.023 0.000 1.236 114 G CA -0.416 44.679 45.100 -0.008 0.000 0.820 114 G HN 0.608 nan 8.290 nan 0.000 0.645 115 T N 1.235 115.828 114.554 0.065 0.000 2.885 115 T HA 0.749 5.100 4.350 0.001 0.000 0.285 115 T C 0.249 174.985 174.700 0.060 0.000 1.019 115 T CA -0.195 61.946 62.100 0.068 0.000 1.010 115 T CB 1.770 70.707 68.868 0.115 0.000 1.022 115 T HN 0.774 nan 8.240 nan 0.000 0.466 116 T N 2.180 116.745 114.554 0.019 0.000 2.837 116 T HA 0.542 4.892 4.350 0.001 0.000 0.285 116 T C -0.239 174.496 174.700 0.059 0.000 0.984 116 T CA -0.537 61.575 62.100 0.021 0.000 1.049 116 T CB 0.972 69.815 68.868 -0.041 0.000 0.947 116 T HN 0.318 nan 8.240 nan 0.000 0.472 117 V N 3.177 123.170 119.914 0.132 0.000 2.448 117 V HA 0.476 4.597 4.120 0.001 0.000 0.295 117 V C 0.158 176.304 176.094 0.087 0.000 1.025 117 V CA -0.632 61.739 62.300 0.119 0.000 0.859 117 V CB 1.945 33.884 31.823 0.193 0.000 0.988 117 V HN 0.964 nan 8.190 nan 0.000 0.431 118 T N 4.410 118.991 114.554 0.045 0.000 2.833 118 T HA 0.398 4.748 4.350 0.001 0.000 0.297 118 T C -0.328 174.424 174.700 0.086 0.000 1.015 118 T CA -0.283 61.846 62.100 0.049 0.000 0.963 118 T CB 1.161 70.008 68.868 -0.036 0.000 0.955 118 T HN 0.383 nan 8.240 nan 0.000 0.449 119 V N 3.607 123.581 119.914 0.100 0.000 2.389 119 V HA 0.686 4.807 4.120 0.001 0.000 0.264 119 V C 0.477 176.646 176.094 0.126 0.000 1.049 119 V CA -0.263 62.094 62.300 0.095 0.000 0.932 119 V CB 0.622 32.491 31.823 0.077 0.000 1.011 119 V HN 0.856 nan 8.190 nan 0.000 0.475 120 S N 2.831 118.616 115.700 0.141 0.000 2.611 120 S HA 0.433 4.904 4.470 0.001 0.000 0.268 120 S C 0.577 175.252 174.600 0.125 0.000 1.156 120 S CA -0.095 58.207 58.200 0.170 0.000 0.817 120 S CB 2.238 65.642 63.200 0.339 0.000 1.122 120 S HN 0.588 nan 8.310 nan 0.000 0.466 121 S N 0.849 116.595 115.700 0.077 0.000 2.517 121 S HA 0.413 4.883 4.470 0.001 0.000 0.214 121 S C 0.859 175.470 174.600 0.019 0.000 0.991 121 S CA 0.306 58.528 58.200 0.037 0.000 0.906 121 S CB 0.092 63.296 63.200 0.006 0.000 0.789 121 S HN 0.902 nan 8.310 nan 0.000 0.513 122 A N 2.093 124.913 122.820 -0.001 0.000 2.325 122 A HA 0.371 4.692 4.320 0.001 0.000 0.260 122 A C 0.307 177.914 177.584 0.039 0.000 1.133 122 A CA 0.021 51.996 52.037 -0.103 0.000 0.801 122 A CB 0.260 18.956 19.000 -0.506 0.000 1.092 122 A HN 0.312 nan 8.150 nan 0.000 0.504 123 K N -0.142 120.266 120.400 0.012 0.000 2.123 123 K HA 0.408 4.729 4.320 0.001 0.000 0.259 123 K C -0.644 176.082 176.600 0.209 0.000 0.960 123 K CA -0.338 56.004 56.287 0.092 0.000 0.872 123 K CB 1.391 33.915 32.500 0.041 0.000 1.079 123 K HN 0.627 nan 8.250 nan 0.000 0.440 124 T N 2.134 116.812 114.554 0.207 0.000 2.799 124 T HA 0.111 4.461 4.350 0.001 0.000 0.296 124 T C -0.386 174.450 174.700 0.225 0.000 0.947 124 T CA 0.287 62.544 62.100 0.261 0.000 1.141 124 T CB 0.289 69.273 68.868 0.194 0.000 0.891 124 T HN 0.397 nan 8.240 nan 0.000 0.533 125 T N 7.151 121.865 114.554 0.267 0.000 2.890 125 T HA 0.398 4.748 4.350 0.001 0.000 0.295 125 T C -2.570 172.197 174.700 0.112 0.000 0.993 125 T CA -1.225 60.975 62.100 0.166 0.000 0.979 125 T CB 1.740 70.684 68.868 0.127 0.000 0.967 125 T HN 0.304 nan 8.240 nan 0.000 0.441 126 P HA 0.224 nan 4.420 nan 0.000 0.269 126 P C -2.644 174.645 177.300 -0.019 0.000 1.209 126 P CA -1.377 61.756 63.100 0.054 0.000 0.776 126 P CB -0.170 31.583 31.700 0.088 0.000 0.876 127 P HA 0.137 nan 4.420 nan 0.000 0.276 127 P C -0.512 176.743 177.300 -0.075 0.000 1.244 127 P CA -0.169 62.915 63.100 -0.027 0.000 0.801 127 P CB 0.664 32.270 31.700 -0.156 0.000 1.006 128 S N 0.193 115.823 115.700 -0.116 0.000 2.451 128 S HA 0.403 4.874 4.470 0.001 0.000 0.301 128 S C -0.186 174.092 174.600 -0.537 0.000 1.116 128 S CA -0.598 57.424 58.200 -0.297 0.000 1.093 128 S CB 0.800 63.834 63.200 -0.278 0.000 1.017 128 S HN 0.183 nan 8.310 nan 0.000 0.482 129 V N 4.548 124.142 119.914 -0.533 0.000 2.417 129 V HA 0.471 4.592 4.120 0.001 0.000 0.291 129 V C -1.358 174.441 176.094 -0.493 0.000 1.024 129 V CA -0.654 61.383 62.300 -0.439 0.000 0.861 129 V CB 0.516 32.207 31.823 -0.220 0.000 0.985 129 V HN 0.775 nan 8.190 nan 0.000 0.436 130 Y N 5.769 126.088 120.300 0.032 0.000 2.429 130 Y HA 0.624 5.174 4.550 0.001 0.000 0.342 130 Y C -2.361 173.573 175.900 0.058 0.000 1.004 130 Y CA -3.400 54.725 58.100 0.043 0.000 1.075 130 Y CB 1.872 40.360 38.460 0.047 0.000 1.214 130 Y HN 0.397 nan 8.280 nan 0.000 0.455 131 P HA 0.340 nan 4.420 nan 0.000 0.290 131 P C -1.012 176.392 177.300 0.174 0.000 1.276 131 P CA -0.298 62.914 63.100 0.186 0.000 0.808 131 P CB 1.589 33.392 31.700 0.171 0.000 0.966 132 L N 2.535 123.854 121.223 0.161 0.000 2.337 132 L HA 0.598 4.939 4.340 0.001 0.000 0.269 132 L C 0.401 177.310 176.870 0.064 0.000 1.018 132 L CA -0.610 54.299 54.840 0.114 0.000 0.876 132 L CB 1.229 43.358 42.059 0.117 0.000 1.236 132 L HN 0.365 nan 8.230 nan 0.000 0.436 133 A N 4.119 126.986 122.820 0.079 0.000 2.311 133 A HA 0.908 5.228 4.320 0.001 0.000 0.334 133 A C -2.510 175.121 177.584 0.078 0.000 1.139 133 A CA -1.634 50.448 52.037 0.074 0.000 0.830 133 A CB 0.626 19.762 19.000 0.226 0.000 1.234 133 A HN 0.376 nan 8.150 nan 0.000 0.483 134 P HA 0.226 nan 4.420 nan 0.000 0.264 134 P C 0.535 177.893 177.300 0.096 0.000 1.193 134 P CA 0.446 63.594 63.100 0.080 0.000 0.763 134 P CB 0.414 32.182 31.700 0.113 0.000 0.810 135 G N 1.981 110.819 108.800 0.063 0.000 2.474 135 G HA2 -0.069 3.891 3.960 0.001 0.000 0.233 135 G HA3 -0.069 3.891 3.960 0.001 0.000 0.233 135 G C 1.182 176.117 174.900 0.059 0.000 1.278 135 G CA -0.261 44.872 45.100 0.055 0.000 0.861 135 G HN 0.431 nan 8.290 nan 0.000 0.567 136 S N 1.168 116.900 115.700 0.053 0.000 2.520 136 S HA -0.090 4.380 4.470 0.001 0.000 0.249 136 S C 2.203 176.827 174.600 0.041 0.000 0.983 136 S CA 0.949 59.179 58.200 0.049 0.000 0.958 136 S CB -0.168 63.053 63.200 0.035 0.000 0.750 136 S HN 0.888 nan 8.310 nan 0.000 0.527 137 A N 0.738 123.581 122.820 0.037 0.000 2.412 137 A HA 0.613 4.934 4.320 0.001 0.000 0.253 137 A C 0.732 178.337 177.584 0.035 0.000 1.334 137 A CA -0.040 52.015 52.037 0.030 0.000 0.929 137 A CB -0.483 18.530 19.000 0.023 0.000 0.983 137 A HN 0.405 nan 8.150 nan 0.000 0.508 138 A N 0.510 123.359 122.820 0.048 0.000 2.484 138 A HA 0.472 4.793 4.320 0.001 0.000 0.268 138 A C 0.978 178.589 177.584 0.046 0.000 1.114 138 A CA 0.384 52.456 52.037 0.057 0.000 0.780 138 A CB -0.276 18.781 19.000 0.095 0.000 1.061 138 A HN 1.326 nan 8.150 nan 0.000 0.505 139 A N 3.794 126.636 122.820 0.036 0.000 3.051 139 A HA 0.489 4.809 4.320 0.001 0.000 0.257 139 A C 1.111 178.715 177.584 0.033 0.000 1.785 139 A CA 0.300 52.354 52.037 0.029 0.000 1.420 139 A CB -1.288 17.724 19.000 0.020 0.000 1.063 139 A HN 2.043 nan 8.150 nan 0.000 0.630 140 A N 0.796 123.642 122.820 0.043 0.000 2.547 140 A HA 0.384 4.704 4.320 0.001 0.000 0.269 140 A C 0.968 178.572 177.584 0.034 0.000 1.041 140 A CA 0.940 53.007 52.037 0.050 0.000 0.855 140 A CB -0.699 18.332 19.000 0.051 0.000 0.934 140 A HN 1.658 nan 8.150 nan 0.000 0.521 141 A N 2.625 125.463 122.820 0.030 0.000 2.468 141 A HA 0.724 5.044 4.320 0.001 0.000 0.277 141 A C 1.534 179.130 177.584 0.020 0.000 1.203 141 A CA 0.264 52.313 52.037 0.020 0.000 0.932 141 A CB -0.041 18.967 19.000 0.013 0.000 1.438 141 A HN 0.944 nan 8.150 nan 0.000 0.468 142 S N -0.177 115.530 115.700 0.012 0.000 2.378 142 S HA -0.124 4.347 4.470 0.001 0.000 0.229 142 S C 0.899 175.506 174.600 0.011 0.000 1.052 142 S CA 1.471 59.677 58.200 0.010 0.000 1.084 142 S CB -0.404 62.798 63.200 0.003 0.000 0.950 142 S HN 0.575 nan 8.310 nan 0.000 0.440 143 M N 0.776 120.377 119.600 0.002 0.000 2.537 143 M HA 0.564 5.044 4.480 0.001 0.000 0.324 143 M C -0.523 175.771 176.300 -0.010 0.000 1.187 143 M CA -0.422 54.871 55.300 -0.011 0.000 0.993 143 M CB 1.585 34.167 32.600 -0.030 0.000 1.666 143 M HN 0.072 nan 8.290 nan 0.000 0.461 144 V N 1.646 121.542 119.914 -0.029 0.000 2.588 144 V HA 0.520 4.641 4.120 0.001 0.000 0.304 144 V C -0.684 175.317 176.094 -0.155 0.000 1.042 144 V CA -0.213 62.059 62.300 -0.047 0.000 0.877 144 V CB 2.288 34.132 31.823 0.034 0.000 0.996 144 V HN 0.948 nan 8.190 nan 0.000 0.425 145 T N 8.232 122.690 114.554 -0.160 0.000 2.767 145 T HA 0.606 4.957 4.350 0.001 0.000 0.288 145 T C -0.264 174.258 174.700 -0.297 0.000 0.963 145 T CA -0.063 61.909 62.100 -0.214 0.000 1.019 145 T CB 0.658 69.452 68.868 -0.124 0.000 0.923 145 T HN 0.508 nan 8.240 nan 0.000 0.468 146 L N 1.831 122.806 121.223 -0.413 0.000 2.271 146 L HA 0.971 5.311 4.340 0.001 0.000 0.265 146 L C 0.601 177.288 176.870 -0.304 0.000 1.013 146 L CA -0.996 53.581 54.840 -0.439 0.000 0.820 146 L CB 2.148 43.801 42.059 -0.677 0.000 1.352 146 L HN 0.812 nan 8.230 nan 0.000 0.443 147 G N -0.637 108.120 108.800 -0.071 0.000 2.466 147 G HA2 0.515 4.476 3.960 0.001 0.000 0.291 147 G HA3 0.515 4.476 3.960 0.001 0.000 0.291 147 G C -1.832 173.344 174.900 0.461 0.000 1.460 147 G CA -0.398 44.844 45.100 0.237 0.000 0.791 147 G HN 0.890 nan 8.290 nan 0.000 0.505 148 c N -0.749 118.141 118.600 0.483 0.000 2.888 148 c HA 0.857 5.427 4.570 0.001 0.000 0.308 148 c C -0.702 173.493 174.090 0.175 0.000 1.213 148 c CA -1.142 55.334 56.329 0.246 0.000 1.461 148 c CB 0.716 43.273 42.510 0.078 0.000 1.934 148 c HN 1.002 nan 8.230 nan 0.000 0.474 149 L N 3.376 124.690 121.223 0.152 0.000 2.264 149 L HA 0.745 5.086 4.340 0.001 0.000 0.289 149 L C -0.420 176.480 176.870 0.051 0.000 1.044 149 L CA -0.029 54.901 54.840 0.150 0.000 0.807 149 L CB 1.379 43.582 42.059 0.240 0.000 1.192 149 L HN 0.746 nan 8.230 nan 0.000 0.425 150 V N 5.812 125.765 119.914 0.066 0.000 2.334 150 V HA 0.545 4.666 4.120 0.001 0.000 0.281 150 V C -0.243 175.945 176.094 0.155 0.000 1.016 150 V CA -0.672 61.643 62.300 0.024 0.000 0.832 150 V CB 0.876 32.698 31.823 -0.002 0.000 0.999 150 V HN 0.832 nan 8.190 nan 0.000 0.439 151 K N 2.939 123.396 120.400 0.094 0.000 2.508 151 K HA 0.756 5.077 4.320 0.001 0.000 0.260 151 K C 0.272 176.943 176.600 0.118 0.000 0.949 151 K CA -0.111 56.264 56.287 0.148 0.000 0.834 151 K CB 2.296 34.879 32.500 0.138 0.000 1.365 151 K HN 1.100 nan 8.250 nan 0.000 0.437 152 G N 1.919 110.750 108.800 0.052 0.000 2.204 152 G HA2 -0.247 3.714 3.960 0.001 0.000 0.244 152 G HA3 -0.247 3.714 3.960 0.001 0.000 0.244 152 G C -0.772 174.150 174.900 0.036 0.000 1.062 152 G CA 0.664 45.771 45.100 0.012 0.000 0.798 152 G HN 0.786 nan 8.290 nan 0.000 0.496 153 Y N -1.983 118.330 120.300 0.021 0.000 2.496 153 Y HA 0.886 5.437 4.550 0.001 0.000 0.331 153 Y C -0.439 175.579 175.900 0.198 0.000 1.140 153 Y CA -2.949 55.111 58.100 -0.067 0.000 1.166 153 Y CB 1.474 39.714 38.460 -0.367 0.000 1.249 153 Y HN 0.310 nan 8.280 nan 0.000 0.479 154 F N 3.158 123.159 119.950 0.084 0.000 2.650 154 F HA 0.635 5.163 4.527 0.001 0.000 0.310 154 F C -2.881 173.152 175.800 0.388 0.000 1.112 154 F CA -2.196 55.950 58.000 0.244 0.000 0.986 154 F CB 2.489 41.560 39.000 0.118 0.000 1.285 154 F HN 0.443 nan 8.300 nan 0.000 0.440 155 P HA 0.249 nan 4.420 nan 0.000 0.310 155 P C -0.910 176.391 177.300 0.002 0.000 1.309 155 P CA -0.307 62.445 63.100 -0.581 0.000 0.769 155 P CB 0.984 32.234 31.700 -0.750 0.000 1.327 156 E N 0.163 120.185 120.200 -0.297 0.000 2.425 156 E HA 0.128 4.478 4.350 0.001 0.000 0.258 156 E C -1.758 174.788 176.600 -0.090 0.000 1.151 156 E CA -0.607 55.679 56.400 -0.189 0.000 0.958 156 E CB -0.415 28.998 29.700 -0.478 0.000 0.968 156 E HN 0.432 nan 8.360 nan 0.000 0.451 157 P HA 0.364 nan 4.420 nan 0.000 0.330 157 P C -0.942 176.343 177.300 -0.025 0.000 1.274 157 P CA -0.518 62.554 63.100 -0.047 0.000 0.802 157 P CB 1.126 32.781 31.700 -0.076 0.000 1.384 158 V N -4.161 115.678 119.914 -0.125 0.000 3.007 158 V HA 0.844 4.965 4.120 0.001 0.000 0.311 158 V C -0.592 175.418 176.094 -0.141 0.000 1.120 158 V CA -0.707 61.475 62.300 -0.197 0.000 0.980 158 V CB 1.177 32.704 31.823 -0.492 0.000 1.033 158 V HN 0.800 nan 8.190 nan 0.000 0.429 159 T N 0.181 114.660 114.554 -0.126 0.000 2.856 159 T HA 0.830 5.181 4.350 0.001 0.000 0.283 159 T C -0.767 173.858 174.700 -0.124 0.000 1.008 159 T CA -0.739 61.302 62.100 -0.099 0.000 0.997 159 T CB 1.608 70.430 68.868 -0.077 0.000 0.992 159 T HN 1.020 nan 8.240 nan 0.000 0.454 160 V N 3.445 123.292 119.914 -0.113 0.000 2.531 160 V HA 0.728 4.848 4.120 0.001 0.000 0.301 160 V C 0.343 176.343 176.094 -0.157 0.000 1.034 160 V CA -0.596 61.597 62.300 -0.179 0.000 0.865 160 V CB 1.793 33.514 31.823 -0.170 0.000 0.995 160 V HN 1.318 nan 8.190 nan 0.000 0.424 161 T N 0.430 114.851 114.554 -0.222 0.000 2.907 161 T HA 0.744 5.095 4.350 0.001 0.000 0.290 161 T C -1.287 173.236 174.700 -0.295 0.000 1.066 161 T CA -0.740 61.284 62.100 -0.127 0.000 1.012 161 T CB 1.873 70.715 68.868 -0.044 0.000 1.184 161 T HN 0.403 nan 8.240 nan 0.000 0.522 162 W N 0.481 121.765 121.300 -0.027 0.000 2.573 162 W HA 0.558 5.218 4.660 0.000 0.000 0.326 162 W C 0.008 176.519 176.519 -0.014 0.000 1.049 162 W CA -0.496 56.835 57.345 -0.022 0.000 1.220 162 W CB 0.631 30.070 29.460 -0.034 0.000 1.373 162 W HN 0.752 nan 8.180 nan 0.000 0.507 163 N N 1.868 120.693 118.700 0.208 0.000 2.686 163 N HA -0.240 4.500 4.740 0.001 0.000 0.261 163 N C 0.208 175.764 175.510 0.077 0.000 1.001 163 N CA 1.583 54.709 53.050 0.127 0.000 0.764 163 N CB -1.547 37.022 38.487 0.136 0.000 0.898 163 N HN 0.579 nan 8.380 nan 0.000 0.544 164 S N -2.834 112.888 115.700 0.036 0.000 3.477 164 S HA -0.189 4.282 4.470 0.001 0.000 0.357 164 S C 1.499 176.115 174.600 0.027 0.000 1.083 164 S CA 1.886 60.095 58.200 0.014 0.000 1.042 164 S CB -1.632 61.576 63.200 0.014 0.000 0.911 164 S HN 1.619 nan 8.310 nan 0.000 0.490 165 G N -0.145 108.686 108.800 0.051 0.000 2.241 165 G HA2 -0.365 3.595 3.960 0.001 0.000 0.244 165 G HA3 -0.365 3.595 3.960 0.001 0.000 0.244 165 G C 1.056 175.987 174.900 0.051 0.000 0.998 165 G CA 0.955 46.086 45.100 0.052 0.000 0.621 165 G HN 1.723 nan 8.290 nan 0.000 0.519 166 S N -0.633 115.097 115.700 0.051 0.000 2.419 166 S HA 0.197 4.667 4.470 0.001 0.000 0.233 166 S C 1.382 176.007 174.600 0.043 0.000 1.016 166 S CA 1.359 59.583 58.200 0.040 0.000 0.974 166 S CB 0.034 63.258 63.200 0.040 0.000 0.786 166 S HN 0.894 nan 8.310 nan 0.000 0.492 167 L N 2.025 123.289 121.223 0.068 0.000 2.480 167 L HA 0.598 4.938 4.340 0.001 0.000 0.243 167 L C 1.290 178.180 176.870 0.034 0.000 1.315 167 L CA -0.652 54.218 54.840 0.050 0.000 1.231 167 L CB -0.730 41.376 42.059 0.078 0.000 1.444 167 L HN 0.304 nan 8.230 nan 0.000 0.409 168 A N 1.884 124.713 122.820 0.014 0.000 1.897 168 A HA 0.315 4.635 4.320 0.001 0.000 0.215 168 A C 1.373 178.940 177.584 -0.028 0.000 1.181 168 A CA 0.861 52.903 52.037 0.007 0.000 0.620 168 A CB -0.307 18.694 19.000 0.002 0.000 0.821 168 A HN 0.582 nan 8.150 nan 0.000 0.443 169 A N -1.938 120.852 122.820 -0.051 0.000 2.322 169 A HA 0.493 4.814 4.320 0.001 0.000 0.269 169 A C 1.406 178.908 177.584 -0.137 0.000 1.094 169 A CA 0.301 52.290 52.037 -0.081 0.000 0.807 169 A CB -0.300 18.660 19.000 -0.066 0.000 1.047 169 A HN 2.022 nan 8.150 nan 0.000 0.487 170 G N -0.051 108.637 108.800 -0.188 0.000 2.143 170 G HA2 -0.115 3.846 3.960 0.001 0.000 0.248 170 G HA3 -0.115 3.846 3.960 0.001 0.000 0.248 170 G C 0.071 174.740 174.900 -0.385 0.000 0.991 170 G CA 0.196 45.131 45.100 -0.275 0.000 0.689 170 G HN 1.270 nan 8.290 nan 0.000 0.522 171 V N -0.107 119.602 119.914 -0.342 0.000 2.713 171 V HA 0.716 4.837 4.120 0.001 0.000 0.307 171 V C 0.225 176.108 176.094 -0.352 0.000 1.052 171 V CA -0.622 61.501 62.300 -0.294 0.000 0.967 171 V CB 1.760 33.545 31.823 -0.062 0.000 1.019 171 V HN 0.415 nan 8.190 nan 0.000 0.459 172 H N 0.574 119.598 119.070 -0.077 0.000 2.759 172 H HA 0.526 5.082 4.556 0.001 0.000 0.354 172 H C -0.851 174.330 175.328 -0.244 0.000 1.074 172 H CA -0.543 55.363 56.048 -0.236 0.000 1.226 172 H CB 1.979 31.537 29.762 -0.340 0.000 1.648 172 H HN 0.620 nan 8.280 nan 0.000 0.529 173 T N 4.052 118.497 114.554 -0.181 0.000 2.809 173 T HA 0.289 4.639 4.350 0.001 0.000 0.284 173 T C -0.601 173.959 174.700 -0.233 0.000 0.992 173 T CA -0.654 61.398 62.100 -0.080 0.000 0.957 173 T CB 0.307 69.189 68.868 0.023 0.000 0.942 173 T HN 0.214 nan 8.240 nan 0.000 0.439 174 F N 3.615 123.622 119.950 0.096 0.000 2.384 174 F HA 0.406 4.934 4.527 0.001 0.000 0.338 174 F C -1.749 174.091 175.800 0.067 0.000 1.103 174 F CA -2.554 55.485 58.000 0.066 0.000 1.157 174 F CB 0.302 39.337 39.000 0.059 0.000 1.167 174 F HN 0.302 nan 8.300 nan 0.000 0.529 175 P HA 0.035 nan 4.420 nan 0.000 0.262 175 P C -0.596 176.807 177.300 0.172 0.000 1.182 175 P CA -0.092 63.088 63.100 0.134 0.000 0.761 175 P CB 0.270 32.036 31.700 0.111 0.000 0.795 176 A N 3.467 126.383 122.820 0.161 0.000 2.466 176 A HA 0.382 4.702 4.320 0.001 0.000 0.238 176 A C 0.213 177.936 177.584 0.231 0.000 1.074 176 A CA -0.134 52.035 52.037 0.220 0.000 0.774 176 A CB -0.059 19.085 19.000 0.240 0.000 1.015 176 A HN 0.484 nan 8.150 nan 0.000 0.498 177 V N 0.973 121.020 119.914 0.221 0.000 2.448 177 V HA 0.645 4.766 4.120 0.001 0.000 0.295 177 V C -0.387 175.779 176.094 0.120 0.000 1.025 177 V CA -1.040 61.357 62.300 0.161 0.000 0.859 177 V CB 1.026 32.902 31.823 0.090 0.000 0.988 177 V HN 0.853 nan 8.190 nan 0.000 0.431 178 L N 4.165 125.426 121.223 0.063 0.000 2.380 178 L HA 0.597 4.938 4.340 0.001 0.000 0.273 178 L C -0.068 176.704 176.870 -0.163 0.000 1.138 178 L CA 0.680 55.374 54.840 -0.243 0.000 0.832 178 L CB 0.886 42.765 42.059 -0.299 0.000 1.124 178 L HN 1.057 nan 8.230 nan 0.000 0.454 179 Q N 4.715 124.390 119.800 -0.209 0.000 2.418 179 Q HA 0.499 4.839 4.340 0.001 0.000 0.240 179 Q C -0.356 175.557 176.000 -0.145 0.000 0.859 179 Q CA 0.052 55.776 55.803 -0.131 0.000 0.916 179 Q CB 1.178 29.870 28.738 -0.076 0.000 1.448 179 Q HN 1.090 nan 8.270 nan 0.000 0.439 180 A N 2.916 125.655 122.820 -0.136 0.000 2.846 180 A HA -0.045 4.275 4.320 0.001 0.000 0.287 180 A C 0.832 178.286 177.584 -0.217 0.000 1.469 180 A CA 1.272 53.222 52.037 -0.144 0.000 0.757 180 A CB -2.282 16.653 19.000 -0.108 0.000 1.033 180 A HN 2.327 nan 8.150 nan 0.000 0.516 181 A N -2.817 119.833 122.820 -0.284 0.000 2.822 181 A HA -0.108 4.213 4.320 0.001 0.000 0.287 181 A C 0.172 177.444 177.584 -0.521 0.000 1.479 181 A CA 1.710 53.468 52.037 -0.466 0.000 0.779 181 A CB -2.035 16.678 19.000 -0.479 0.000 1.022 181 A HN 1.811 nan 8.150 nan 0.000 0.532 182 L N -1.645 119.365 121.223 -0.355 0.000 2.401 182 L HA 0.621 4.961 4.340 0.001 0.000 0.266 182 L C -0.288 176.383 176.870 -0.332 0.000 0.991 182 L CA -0.915 53.775 54.840 -0.250 0.000 0.818 182 L CB 1.959 43.922 42.059 -0.160 0.000 1.321 182 L HN 0.336 nan 8.230 nan 0.000 0.413 183 Y N 0.606 120.710 120.300 -0.326 0.000 2.361 183 Y HA 0.524 5.075 4.550 0.001 0.000 0.332 183 Y C 0.311 175.847 175.900 -0.607 0.000 1.101 183 Y CA -0.158 57.609 58.100 -0.555 0.000 1.137 183 Y CB 2.261 40.199 38.460 -0.870 0.000 1.207 183 Y HN 0.391 nan 8.280 nan 0.000 0.463 184 T N 4.696 119.255 114.554 0.009 0.000 2.993 184 T HA 0.637 4.988 4.350 0.001 0.000 0.312 184 T C -1.749 173.087 174.700 0.227 0.000 1.115 184 T CA -0.671 61.512 62.100 0.138 0.000 1.027 184 T CB 1.155 70.069 68.868 0.077 0.000 1.116 184 T HN 0.486 nan 8.240 nan 0.000 0.464 185 L N 0.487 121.868 121.223 0.263 0.000 2.582 185 L HA 0.996 5.337 4.340 0.001 0.000 0.257 185 L C -0.640 176.356 176.870 0.210 0.000 0.974 185 L CA -0.862 54.121 54.840 0.238 0.000 0.851 185 L CB 1.630 43.844 42.059 0.258 0.000 1.424 185 L HN 0.625 nan 8.230 nan 0.000 0.412 186 S N -0.026 115.821 115.700 0.244 0.000 2.599 186 S HA 0.912 5.383 4.470 0.001 0.000 0.287 186 S C -0.667 174.171 174.600 0.398 0.000 1.105 186 S CA -0.449 57.904 58.200 0.254 0.000 0.899 186 S CB 1.685 65.000 63.200 0.192 0.000 1.100 186 S HN 1.070 nan 8.310 nan 0.000 0.482 187 S N 0.566 116.497 115.700 0.384 0.000 2.532 187 S HA 0.790 5.261 4.470 0.001 0.000 0.301 187 S C -0.913 173.990 174.600 0.506 0.000 1.083 187 S CA -0.538 57.946 58.200 0.473 0.000 1.025 187 S CB 1.189 64.685 63.200 0.493 0.000 1.056 187 S HN 1.309 nan 8.310 nan 0.000 0.494 188 S N 2.510 118.426 115.700 0.360 0.000 2.774 188 S HA 0.542 5.012 4.470 0.001 0.000 0.297 188 S C -0.849 173.602 174.600 -0.247 0.000 1.143 188 S CA -0.698 57.560 58.200 0.097 0.000 1.090 188 S CB 1.032 64.366 63.200 0.223 0.000 1.019 188 S HN 0.661 nan 8.310 nan 0.000 0.482 189 V N 3.781 123.263 119.914 -0.719 0.000 2.394 189 V HA 0.595 4.716 4.120 0.001 0.000 0.282 189 V C -0.339 175.415 176.094 -0.566 0.000 1.031 189 V CA 0.093 61.879 62.300 -0.858 0.000 0.881 189 V CB 1.439 32.328 31.823 -1.557 0.000 0.982 189 V HN 1.017 nan 8.190 nan 0.000 0.451 190 T N 7.278 121.600 114.554 -0.387 0.000 2.743 190 T HA 0.555 4.906 4.350 0.001 0.000 0.292 190 T C -0.281 174.280 174.700 -0.231 0.000 0.972 190 T CA -0.201 61.737 62.100 -0.270 0.000 0.967 190 T CB 1.033 69.789 68.868 -0.186 0.000 0.926 190 T HN 0.898 nan 8.240 nan 0.000 0.459 191 V N 2.145 121.939 119.914 -0.199 0.000 2.919 191 V HA 0.767 4.887 4.120 0.001 0.000 0.316 191 V C -2.951 173.112 176.094 -0.050 0.000 1.077 191 V CA -3.504 58.725 62.300 -0.118 0.000 0.977 191 V CB 1.414 33.178 31.823 -0.099 0.000 1.039 191 V HN 0.433 nan 8.190 nan 0.000 0.441 192 P HA 0.135 nan 4.420 nan 0.000 0.264 192 P C 0.856 178.184 177.300 0.046 0.000 1.193 192 P CA 0.388 63.492 63.100 0.008 0.000 0.763 192 P CB 0.973 32.678 31.700 0.009 0.000 0.810 193 S N 2.528 118.259 115.700 0.052 0.000 2.442 193 S HA -0.132 4.338 4.470 0.001 0.000 0.236 193 S C 1.800 176.456 174.600 0.093 0.000 1.007 193 S CA 1.646 59.903 58.200 0.094 0.000 0.965 193 S CB -0.714 62.531 63.200 0.075 0.000 0.773 193 S HN 0.589 nan 8.310 nan 0.000 0.504 194 S N -0.486 115.250 115.700 0.059 0.000 2.555 194 S HA 0.082 4.553 4.470 0.001 0.000 0.230 194 S C 1.670 176.304 174.600 0.056 0.000 0.978 194 S CA 1.130 59.356 58.200 0.044 0.000 0.934 194 S CB -0.275 62.942 63.200 0.027 0.000 0.766 194 S HN 0.371 nan 8.310 nan 0.000 0.533 195 S N -0.696 115.059 115.700 0.091 0.000 2.503 195 S HA 0.335 4.806 4.470 0.001 0.000 0.215 195 S C -0.430 174.287 174.600 0.195 0.000 1.003 195 S CA -0.597 57.668 58.200 0.108 0.000 0.910 195 S CB 0.024 63.277 63.200 0.088 0.000 0.790 195 S HN 0.767 nan 8.310 nan 0.000 0.514 196 W N 0.788 122.083 121.300 -0.009 0.000 3.256 196 W HA 0.456 5.116 4.660 0.000 0.000 0.324 196 W C -2.842 173.675 176.519 -0.002 0.000 1.196 196 W CA -1.617 55.726 57.345 -0.003 0.000 1.206 196 W CB 1.233 30.687 29.460 -0.010 0.000 1.385 196 W HN -0.163 nan 8.180 nan 0.000 0.522 197 P HA -0.107 nan 4.420 nan 0.000 0.242 197 P C 1.657 178.661 177.300 -0.493 0.000 1.197 197 P CA 1.661 64.020 63.100 -1.233 0.000 0.765 197 P CB 0.137 31.138 31.700 -1.166 0.000 0.936 198 S N -1.315 114.243 115.700 -0.235 0.000 2.441 198 S HA -0.201 4.270 4.470 0.001 0.000 0.242 198 S C 0.769 175.327 174.600 -0.069 0.000 1.018 198 S CA 1.026 59.157 58.200 -0.116 0.000 0.988 198 S CB -0.516 62.653 63.200 -0.051 0.000 0.778 198 S HN 0.262 nan 8.310 nan 0.000 0.498 199 E N -0.943 119.237 120.200 -0.034 0.000 2.408 199 E HA 0.387 4.738 4.350 0.001 0.000 0.275 199 E C -1.420 175.253 176.600 0.121 0.000 0.935 199 E CA -0.635 55.792 56.400 0.044 0.000 0.775 199 E CB 2.059 31.803 29.700 0.074 0.000 1.277 199 E HN 0.050 nan 8.360 nan 0.000 0.455 200 T N 1.313 115.940 114.554 0.122 0.000 2.799 200 T HA 0.234 4.585 4.350 0.001 0.000 0.296 200 T C -0.724 174.118 174.700 0.237 0.000 0.947 200 T CA -0.084 62.117 62.100 0.168 0.000 1.141 200 T CB 0.200 69.135 68.868 0.113 0.000 0.891 200 T HN 0.122 nan 8.240 nan 0.000 0.533 201 V N 5.587 125.703 119.914 0.337 0.000 2.326 201 V HA 0.375 4.495 4.120 0.001 0.000 0.281 201 V C 0.312 176.593 176.094 0.311 0.000 1.015 201 V CA -0.720 61.757 62.300 0.295 0.000 0.823 201 V CB 1.529 33.465 31.823 0.189 0.000 1.009 201 V HN 0.908 nan 8.190 nan 0.000 0.436 202 T N 3.729 118.451 114.554 0.281 0.000 2.855 202 T HA 0.432 4.783 4.350 0.001 0.000 0.281 202 T C -0.180 174.574 174.700 0.091 0.000 1.007 202 T CA -0.405 61.802 62.100 0.178 0.000 1.009 202 T CB 1.384 70.304 68.868 0.087 0.000 0.983 202 T HN 0.894 nan 8.240 nan 0.000 0.455 203 c N 2.983 121.446 118.600 -0.229 0.000 2.298 203 c HA 0.713 5.284 4.570 0.001 0.000 0.323 203 c C -0.299 173.486 174.090 -0.508 0.000 1.284 203 c CA -1.280 54.537 56.329 -0.853 0.000 1.577 203 c CB -1.178 40.300 42.510 -1.721 0.000 2.249 203 c HN 0.892 nan 8.230 nan 0.000 0.497 204 N N 2.808 121.244 118.700 -0.440 0.000 2.437 204 N HA 0.571 5.312 4.740 0.001 0.000 0.259 204 N C -0.842 174.507 175.510 -0.268 0.000 0.983 204 N CA -0.517 52.376 53.050 -0.262 0.000 0.937 204 N CB 1.683 40.071 38.487 -0.164 0.000 1.122 204 N HN 0.623 nan 8.380 nan 0.000 0.499 205 V N 0.946 120.726 119.914 -0.224 0.000 2.435 205 V HA 0.829 4.949 4.120 0.001 0.000 0.290 205 V C -0.087 175.921 176.094 -0.144 0.000 1.030 205 V CA -0.842 61.337 62.300 -0.203 0.000 0.881 205 V CB 1.265 32.962 31.823 -0.211 0.000 0.983 205 V HN 0.803 nan 8.190 nan 0.000 0.445 206 A N 2.844 125.587 122.820 -0.128 0.000 2.371 206 A HA 0.666 4.986 4.320 0.001 0.000 0.311 206 A C -0.771 176.776 177.584 -0.061 0.000 1.068 206 A CA -0.521 51.466 52.037 -0.084 0.000 0.744 206 A CB 1.013 19.967 19.000 -0.078 0.000 1.239 206 A HN 0.984 nan 8.150 nan 0.000 0.435 207 H N 5.399 124.381 119.070 -0.147 0.000 2.697 207 H HA 0.286 4.842 4.556 0.001 0.000 0.270 207 H C -2.089 173.192 175.328 -0.079 0.000 1.188 207 H CA -1.997 53.962 56.048 -0.148 0.000 1.322 207 H CB 1.662 31.339 29.762 -0.142 0.000 1.405 207 H HN 0.446 nan 8.280 nan 0.000 0.502 208 P HA -0.127 nan 4.420 nan 0.000 0.218 208 P C 1.388 178.494 177.300 -0.323 0.000 1.149 208 P CA 1.179 64.141 63.100 -0.231 0.000 0.817 208 P CB 0.255 31.861 31.700 -0.157 0.000 0.785 209 A N 1.226 123.689 122.820 -0.595 0.000 1.917 209 A HA -0.192 4.128 4.320 0.001 0.000 0.219 209 A C 2.331 179.761 177.584 -0.257 0.000 1.182 209 A CA 2.684 54.462 52.037 -0.433 0.000 0.633 209 A CB -1.542 17.185 19.000 -0.456 0.000 0.819 209 A HN 0.411 nan 8.150 nan 0.000 0.448 210 S N -2.001 113.533 115.700 -0.276 0.000 2.593 210 S HA 0.224 4.694 4.470 0.001 0.000 0.217 210 S C 0.692 175.303 174.600 0.019 0.000 0.966 210 S CA 0.728 58.969 58.200 0.068 0.000 0.914 210 S CB -0.242 63.167 63.200 0.348 0.000 0.776 210 S HN 0.788 nan 8.310 nan 0.000 0.523 211 S N 0.925 116.591 115.700 -0.057 0.000 3.749 211 S HA -0.118 4.353 4.470 0.001 0.000 0.348 211 S C -0.162 174.434 174.600 -0.007 0.000 1.045 211 S CA 0.862 59.040 58.200 -0.037 0.000 1.051 211 S CB -2.021 61.167 63.200 -0.020 0.000 0.898 211 S HN 0.770 nan 8.310 nan 0.000 0.472 212 T N 1.560 116.119 114.554 0.009 0.000 2.824 212 T HA 0.504 4.854 4.350 0.001 0.000 0.282 212 T C -0.170 174.531 174.700 0.001 0.000 0.993 212 T CA -0.649 61.465 62.100 0.024 0.000 0.967 212 T CB 1.612 70.521 68.868 0.068 0.000 0.960 212 T HN 0.160 nan 8.240 nan 0.000 0.441 213 K N 1.700 122.090 120.400 -0.016 0.000 2.164 213 K HA 0.766 5.087 4.320 0.001 0.000 0.258 213 K C -1.116 175.458 176.600 -0.044 0.000 0.951 213 K CA -0.663 55.601 56.287 -0.038 0.000 0.844 213 K CB 1.854 34.330 32.500 -0.040 0.000 1.099 213 K HN 0.280 nan 8.250 nan 0.000 0.435 214 V N 2.689 122.560 119.914 -0.070 0.000 2.588 214 V HA 0.249 4.370 4.120 0.001 0.000 0.304 214 V C -1.170 174.867 176.094 -0.095 0.000 1.042 214 V CA -0.901 61.355 62.300 -0.073 0.000 0.877 214 V CB 1.950 33.722 31.823 -0.084 0.000 0.996 214 V HN 0.737 nan 8.190 nan 0.000 0.425 215 D N 3.929 124.286 120.400 -0.071 0.000 2.392 215 D HA 0.397 5.038 4.640 0.001 0.000 0.228 215 D C -0.371 175.899 176.300 -0.050 0.000 1.074 215 D CA -0.455 53.500 54.000 -0.074 0.000 0.838 215 D CB 2.149 42.922 40.800 -0.045 0.000 1.067 215 D HN 0.342 nan 8.370 nan 0.000 0.511 216 K N 1.785 122.144 120.400 -0.069 0.000 2.244 216 K HA 0.282 4.603 4.320 0.001 0.000 0.260 216 K C -0.718 175.900 176.600 0.030 0.000 0.951 216 K CA -0.748 55.529 56.287 -0.017 0.000 0.826 216 K CB 1.424 33.907 32.500 -0.028 0.000 1.108 216 K HN 0.051 nan 8.250 nan 0.000 0.433 217 K N 5.716 126.163 120.400 0.078 0.000 2.240 217 K HA 0.310 4.630 4.320 0.001 0.000 0.271 217 K C -0.511 176.202 176.600 0.188 0.000 1.018 217 K CA -0.709 55.656 56.287 0.131 0.000 0.874 217 K CB 0.618 33.185 32.500 0.111 0.000 1.098 217 K HN 0.563 nan 8.250 nan 0.000 0.458 218 I N 6.441 127.170 120.570 0.265 0.000 2.363 218 I HA 0.047 4.218 4.170 0.001 0.000 0.292 218 I C 0.264 176.652 176.117 0.452 0.000 1.075 218 I CA -0.333 61.155 61.300 0.313 0.000 1.333 218 I CB 0.199 38.350 38.000 0.252 0.000 1.415 218 I HN 0.328 nan 8.210 nan 0.000 0.502 219 V N 6.537 126.659 119.914 0.346 0.000 2.581 219 V HA 0.649 4.769 4.120 0.001 0.000 0.303 219 V C -2.314 173.968 176.094 0.312 0.000 1.041 219 V CA -2.110 60.362 62.300 0.287 0.000 0.907 219 V CB 1.342 33.255 31.823 0.150 0.000 0.994 219 V HN 0.534 nan 8.190 nan 0.000 0.442 220 P HA 0.116 nan 4.420 nan 0.000 0.265 220 P C -0.448 176.930 177.300 0.130 0.000 1.187 220 P CA -0.029 63.170 63.100 0.165 0.000 0.766 220 P CB 0.367 32.007 31.700 -0.100 0.000 0.820 221 R N 1.858 122.442 120.500 0.140 0.000 2.404 221 R HA 0.340 4.681 4.340 0.001 0.000 0.315 221 R C 0.951 177.286 176.300 0.057 0.000 1.032 221 R CA -0.322 55.835 56.100 0.095 0.000 0.992 221 R CB -0.092 30.259 30.300 0.086 0.000 0.959 221 R HN 0.543 nan 8.270 nan 0.000 0.428 222 A N 0.000 122.848 122.820 0.047 0.000 2.254 222 A HA 0.000 4.321 4.320 0.001 0.000 0.244 222 A CA 0.000 52.054 52.037 0.028 0.000 0.836 222 A CB 0.000 19.016 19.000 0.026 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486