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 3kkl_1_A DATA FIRST_RESID 3 DATA SEQUENCE PKRALISLTS YHGPFYKDGA KTGVFVVEIL RSFDTFEKHG FEVDFVSETG DATA SEQUENCE GFGWDEHYXX XXXXXXXXXX XXXXXXXXFN KALARIKTAN EVNASDYKVF DATA SEQUENCE FASAGHGALF DYPKAKNLQD IASKIYANGG VIAAICHGPL LFDGLIDIKT DATA SEQUENCE TRPLIEGKAI TGFPLEGEIA LGVDDILRSR KLTTVERVAN KNGAKYLAPI DATA SEQUENCE HPWDDYSITD GKLVTGVNAN SSYSTTIRAI NALYS 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.198 177.300 -0.169 0.000 1.155 3 P CA 0.000 63.025 63.100 -0.125 0.000 0.800 3 P CB 0.000 31.625 31.700 -0.126 0.000 0.726 4 K N 1.052 121.297 120.400 -0.259 0.000 2.339 4 K HA 0.664 4.985 4.320 0.002 0.000 0.264 4 K C -0.275 176.188 176.600 -0.229 0.000 0.986 4 K CA -0.446 55.609 56.287 -0.386 0.000 0.866 4 K CB 2.274 34.220 32.500 -0.924 0.000 1.103 4 K HN 0.187 nan 8.250 nan 0.000 0.441 5 R N 1.605 122.113 120.500 0.014 0.000 2.480 5 R HA 0.521 4.863 4.340 0.002 0.000 0.306 5 R C -0.801 175.688 176.300 0.316 0.000 0.958 5 R CA -0.852 55.326 56.100 0.130 0.000 0.861 5 R CB 1.935 32.175 30.300 -0.100 0.000 1.171 5 R HN 0.616 nan 8.270 nan 0.000 0.445 6 A N 3.075 125.979 122.820 0.139 0.000 2.303 6 A HA 0.591 4.912 4.320 0.002 0.000 0.317 6 A C -1.029 176.403 177.584 -0.254 0.000 1.149 6 A CA -0.630 51.226 52.037 -0.303 0.000 0.822 6 A CB 0.974 19.153 19.000 -1.367 0.000 1.131 6 A HN 0.550 nan 8.150 nan 0.000 0.493 7 L N 2.605 123.579 121.223 -0.415 0.000 2.349 7 L HA 0.637 4.979 4.340 0.002 0.000 0.278 7 L C -1.078 175.438 176.870 -0.591 0.000 0.996 7 L CA -0.163 54.317 54.840 -0.600 0.000 0.825 7 L CB 1.111 42.620 42.059 -0.918 0.000 1.243 7 L HN 0.588 nan 8.230 nan 0.000 0.412 8 I N 4.360 124.632 120.570 -0.496 0.000 2.330 8 I HA 0.376 4.547 4.170 0.002 0.000 0.289 8 I C 0.143 176.151 176.117 -0.182 0.000 1.001 8 I CA -0.376 60.763 61.300 -0.268 0.000 1.193 8 I CB 1.643 39.584 38.000 -0.100 0.000 1.345 8 I HN 0.743 nan 8.210 nan 0.000 0.461 9 S N 7.339 122.857 115.700 -0.303 0.000 2.585 9 S HA 0.728 5.200 4.470 0.002 0.000 0.277 9 S C -0.524 174.168 174.600 0.152 0.000 1.241 9 S CA -0.808 57.346 58.200 -0.077 0.000 1.041 9 S CB 1.395 64.555 63.200 -0.066 0.000 0.987 9 S HN 0.455 nan 8.310 nan 0.000 0.512 10 L N 1.576 122.879 121.223 0.134 0.000 2.330 10 L HA 0.497 4.839 4.340 0.002 0.000 0.271 10 L C 0.854 177.811 176.870 0.145 0.000 1.013 10 L CA -0.965 53.911 54.840 0.060 0.000 0.816 10 L CB 1.916 43.824 42.059 -0.251 0.000 1.287 10 L HN 0.780 nan 8.230 nan 0.000 0.435 11 T N -0.260 114.273 114.554 -0.036 0.000 2.932 11 T HA 0.018 4.370 4.350 0.002 0.000 0.312 11 T C 1.029 175.750 174.700 0.035 0.000 1.071 11 T CA -0.027 61.997 62.100 -0.126 0.000 1.128 11 T CB 0.725 69.420 68.868 -0.289 0.000 0.984 11 T HN 0.687 nan 8.240 nan 0.000 0.549 12 S N 2.612 118.377 115.700 0.109 0.000 2.486 12 S HA 0.108 4.579 4.470 0.002 0.000 0.220 12 S C -0.004 174.653 174.600 0.096 0.000 1.011 12 S CA -0.203 58.065 58.200 0.113 0.000 0.921 12 S CB -0.112 63.171 63.200 0.137 0.000 0.785 12 S HN 0.760 nan 8.310 nan 0.000 0.517 13 Y N 3.040 123.321 120.300 -0.030 0.000 2.436 13 Y HA 0.255 4.806 4.550 0.002 0.000 0.343 13 Y C 0.240 176.104 175.900 -0.059 0.000 1.008 13 Y CA -0.687 57.366 58.100 -0.079 0.000 1.241 13 Y CB 0.146 38.532 38.460 -0.124 0.000 1.153 13 Y HN 0.065 nan 8.280 nan 0.000 0.521 14 H N 6.052 124.821 119.070 -0.501 0.000 2.483 14 H HA 0.385 4.943 4.556 0.002 0.000 0.224 14 H C 0.594 175.520 175.328 -0.669 0.000 1.690 14 H CA 0.015 55.805 56.048 -0.430 0.000 1.217 14 H CB -0.642 28.933 29.762 -0.312 0.000 1.619 14 H HN 1.016 nan 8.280 nan 0.000 0.528 15 G N 2.389 110.688 108.800 -0.835 0.000 2.645 15 G HA2 -0.239 3.722 3.960 0.002 0.000 0.246 15 G HA3 -0.239 3.722 3.960 0.002 0.000 0.246 15 G C -2.503 171.789 174.900 -1.014 0.000 1.322 15 G CA -0.460 44.231 45.100 -0.682 0.000 0.898 15 G HN 0.492 nan 8.290 nan 0.000 0.573 16 P HA 0.592 nan 4.420 nan 0.000 0.282 16 P C -0.069 177.295 177.300 0.107 0.000 1.259 16 P CA -0.023 63.009 63.100 -0.112 0.000 0.826 16 P CB 1.610 33.261 31.700 -0.082 0.000 1.064 17 F N 0.384 120.283 119.950 -0.086 0.000 1.890 17 F HA 0.288 4.816 4.527 0.003 0.000 0.261 17 F C -0.202 175.505 175.800 -0.154 0.000 1.066 17 F CA -0.023 57.919 58.000 -0.095 0.000 1.235 17 F CB -0.182 38.656 39.000 -0.270 0.000 1.548 17 F HN 0.043 nan 8.300 nan 0.000 0.593 18 Y N 3.601 123.851 120.300 -0.084 0.000 2.425 18 Y HA 0.338 4.889 4.550 0.002 0.000 0.331 18 Y C 0.307 176.145 175.900 -0.103 0.000 1.157 18 Y CA -0.507 57.489 58.100 -0.173 0.000 1.372 18 Y CB 0.228 38.713 38.460 0.042 0.000 1.253 18 Y HN -0.064 nan 8.280 nan 0.000 0.536 19 K N 2.901 123.316 120.400 0.026 0.000 2.355 19 K HA 0.062 4.384 4.320 0.002 0.000 0.270 19 K C 0.515 177.164 176.600 0.080 0.000 1.003 19 K CA 0.513 56.818 56.287 0.030 0.000 0.957 19 K CB 0.306 32.811 32.500 0.009 0.000 0.939 19 K HN 0.871 nan 8.250 nan 0.000 0.482 20 D N 0.026 120.460 120.400 0.057 0.000 2.619 20 D HA -0.174 4.467 4.640 0.002 0.000 0.181 20 D C 0.711 177.043 176.300 0.053 0.000 0.913 20 D CA 1.009 55.044 54.000 0.058 0.000 0.996 20 D CB -1.397 39.453 40.800 0.084 0.000 1.043 20 D HN 0.910 nan 8.370 nan 0.000 0.466 21 G N 0.815 109.650 108.800 0.058 0.000 2.184 21 G HA2 -0.023 3.938 3.960 0.002 0.000 0.264 21 G HA3 -0.023 3.938 3.960 0.002 0.000 0.264 21 G C 0.620 175.534 174.900 0.024 0.000 0.975 21 G CA 1.343 46.461 45.100 0.030 0.000 0.642 21 G HN 1.598 nan 8.290 nan 0.000 0.536 22 A N -0.604 122.253 122.820 0.061 0.000 2.366 22 A HA 0.704 5.026 4.320 0.002 0.000 0.249 22 A C 0.430 178.086 177.584 0.120 0.000 1.084 22 A CA 0.614 52.657 52.037 0.010 0.000 0.794 22 A CB 0.467 19.338 19.000 -0.216 0.000 1.034 22 A HN 0.382 nan 8.150 nan 0.000 0.491 23 K N 0.527 120.933 120.400 0.011 0.000 2.164 23 K HA 0.504 4.825 4.320 0.002 0.000 0.258 23 K C 0.657 177.314 176.600 0.096 0.000 0.951 23 K CA -0.158 56.111 56.287 -0.030 0.000 0.844 23 K CB 1.542 33.861 32.500 -0.301 0.000 1.099 23 K HN 0.823 nan 8.250 nan 0.000 0.435 24 T N -1.038 113.560 114.554 0.074 0.000 3.092 24 T HA 0.669 5.020 4.350 0.002 0.000 0.374 24 T C 0.815 175.598 174.700 0.137 0.000 1.190 24 T CA -0.077 62.079 62.100 0.094 0.000 1.021 24 T CB 0.224 69.053 68.868 -0.065 0.000 1.556 24 T HN 0.700 nan 8.240 nan 0.000 0.540 25 G N -0.887 107.979 108.800 0.110 0.000 2.288 25 G HA2 0.328 4.289 3.960 0.002 0.000 0.227 25 G HA3 0.328 4.289 3.960 0.002 0.000 0.227 25 G C -0.908 174.026 174.900 0.056 0.000 1.339 25 G CA -0.341 44.814 45.100 0.091 0.000 1.057 25 G HN 1.703 nan 8.290 nan 0.000 0.470 26 V N -1.995 117.951 119.914 0.054 0.000 2.459 26 V HA 0.796 4.917 4.120 0.002 0.000 0.295 26 V C -0.033 176.221 176.094 0.267 0.000 1.029 26 V CA -1.061 61.307 62.300 0.113 0.000 0.874 26 V CB 1.207 33.026 31.823 -0.006 0.000 0.985 26 V HN 0.783 nan 8.190 nan 0.000 0.438 27 F N 3.727 123.797 119.950 0.199 0.000 2.533 27 F HA 0.217 4.745 4.527 0.002 0.000 0.378 27 F C 1.581 177.513 175.800 0.220 0.000 1.070 27 F CA 0.317 58.438 58.000 0.201 0.000 1.172 27 F CB 1.404 40.496 39.000 0.154 0.000 1.085 27 F HN 0.531 nan 8.300 nan 0.000 0.552 28 V N 4.035 124.169 119.914 0.366 0.000 2.515 28 V HA -0.241 3.880 4.120 0.002 0.000 0.250 28 V C 1.931 178.149 176.094 0.207 0.000 1.058 28 V CA 1.335 63.827 62.300 0.320 0.000 1.064 28 V CB -0.967 30.825 31.823 -0.052 0.000 0.675 28 V HN 0.725 nan 8.190 nan 0.000 0.461 29 V N 0.712 120.725 119.914 0.165 0.000 2.231 29 V HA -0.350 3.771 4.120 0.002 0.000 0.248 29 V C 2.518 178.713 176.094 0.168 0.000 1.054 29 V CA 2.468 64.841 62.300 0.122 0.000 1.015 29 V CB -1.023 30.881 31.823 0.135 0.000 0.638 29 V HN 0.592 nan 8.190 nan 0.000 0.444 30 E N 0.586 120.922 120.200 0.227 0.000 2.055 30 E HA -0.286 4.066 4.350 0.002 0.000 0.209 30 E C 2.201 178.967 176.600 0.275 0.000 1.036 30 E CA 2.269 58.820 56.400 0.253 0.000 0.849 30 E CB -0.496 29.382 29.700 0.296 0.000 0.767 30 E HN 0.829 nan 8.360 nan 0.000 0.461 31 I N -0.928 119.844 120.570 0.337 0.000 2.394 31 I HA -0.194 3.977 4.170 0.002 0.000 0.251 31 I C 2.255 178.667 176.117 0.492 0.000 1.136 31 I CA 1.053 62.616 61.300 0.439 0.000 1.425 31 I CB -0.268 38.027 38.000 0.492 0.000 1.079 31 I HN -0.003 nan 8.210 nan 0.000 0.425 32 L N 1.036 122.449 121.223 0.318 0.000 1.961 32 L HA -0.148 4.194 4.340 0.002 0.000 0.210 32 L C 3.105 180.072 176.870 0.160 0.000 1.072 32 L CA 1.658 56.546 54.840 0.080 0.000 0.749 32 L CB -0.708 41.269 42.059 -0.138 0.000 0.889 32 L HN 0.187 nan 8.230 nan 0.000 0.432 33 R N -0.689 119.884 120.500 0.122 0.000 2.091 33 R HA -0.166 4.176 4.340 0.002 0.000 0.238 33 R C 2.489 178.838 176.300 0.082 0.000 1.136 33 R CA 1.669 57.835 56.100 0.111 0.000 0.959 33 R CB -0.978 29.390 30.300 0.114 0.000 0.856 33 R HN 0.363 nan 8.270 nan 0.000 0.437 34 S N 0.876 116.591 115.700 0.026 0.000 2.348 34 S HA -0.188 4.283 4.470 0.002 0.000 0.221 34 S C 1.822 176.445 174.600 0.039 0.000 1.033 34 S CA 1.162 59.231 58.200 -0.218 0.000 1.010 34 S CB -0.356 62.491 63.200 -0.588 0.000 0.891 34 S HN 0.372 nan 8.310 nan 0.000 0.442 35 F N 2.337 122.378 119.950 0.152 0.000 2.095 35 F HA -0.147 4.381 4.527 0.002 0.000 0.298 35 F C 1.888 177.823 175.800 0.226 0.000 1.104 35 F CA 2.301 60.457 58.000 0.260 0.000 1.232 35 F CB -0.650 38.642 39.000 0.486 0.000 0.987 35 F HN 0.234 nan 8.300 nan 0.000 0.475 36 D N -0.178 120.401 120.400 0.300 0.000 2.087 36 D HA -0.185 4.456 4.640 0.002 0.000 0.192 36 D C 2.342 178.690 176.300 0.081 0.000 0.993 36 D CA 2.387 56.487 54.000 0.168 0.000 0.828 36 D CB -0.981 39.917 40.800 0.163 0.000 0.968 36 D HN 0.294 nan 8.370 nan 0.000 0.448 37 T N 0.333 114.919 114.554 0.054 0.000 2.759 37 T HA -0.143 4.209 4.350 0.002 0.000 0.269 37 T C 1.825 176.526 174.700 0.002 0.000 1.042 37 T CA 0.721 62.837 62.100 0.028 0.000 1.140 37 T CB -0.445 68.288 68.868 -0.224 0.000 0.864 37 T HN 0.028 nan 8.240 nan 0.000 0.455 38 F N 1.754 121.615 119.950 -0.148 0.000 2.102 38 F HA -0.030 4.498 4.527 0.003 0.000 0.298 38 F C 2.591 178.378 175.800 -0.022 0.000 1.105 38 F CA 0.826 58.700 58.000 -0.210 0.000 1.239 38 F CB -0.435 38.357 39.000 -0.346 0.000 0.991 38 F HN 0.105 nan 8.300 nan 0.000 0.474 39 E N 0.194 120.407 120.200 0.021 0.000 2.051 39 E HA -0.232 4.120 4.350 0.002 0.000 0.192 39 E C 2.143 178.796 176.600 0.088 0.000 0.991 39 E CA 0.882 57.258 56.400 -0.039 0.000 0.799 39 E CB -0.530 29.018 29.700 -0.252 0.000 0.748 39 E HN 0.344 nan 8.360 nan 0.000 0.449 40 K N 0.119 120.578 120.400 0.099 0.000 2.444 40 K HA -0.188 4.134 4.320 0.002 0.000 0.200 40 K C 0.606 177.191 176.600 -0.025 0.000 1.045 40 K CA 1.090 57.411 56.287 0.057 0.000 0.934 40 K CB -0.092 32.457 32.500 0.083 0.000 0.756 40 K HN 0.176 nan 8.250 nan 0.000 0.477 41 H N -2.256 116.896 119.070 0.137 0.000 2.662 41 H HA 0.207 4.765 4.556 0.002 0.000 0.268 41 H C 0.399 175.888 175.328 0.269 0.000 1.152 41 H CA 0.427 56.595 56.048 0.201 0.000 1.072 41 H CB 1.538 31.441 29.762 0.235 0.000 1.660 41 H HN 0.278 nan 8.280 nan 0.000 0.584 42 G N 0.132 109.085 108.800 0.256 0.000 2.130 42 G HA2 -0.251 3.710 3.960 0.002 0.000 0.216 42 G HA3 -0.251 3.710 3.960 0.002 0.000 0.216 42 G C -0.370 174.540 174.900 0.017 0.000 0.999 42 G CA -0.463 44.696 45.100 0.098 0.000 0.686 42 G HN 0.206 nan 8.290 nan 0.000 0.515 43 F N 1.101 121.086 119.950 0.059 0.000 2.436 43 F HA 0.521 5.050 4.527 0.002 0.000 0.340 43 F C 0.534 176.291 175.800 -0.073 0.000 1.113 43 F CA -1.006 57.002 58.000 0.013 0.000 1.022 43 F CB 1.433 40.473 39.000 0.066 0.000 1.128 43 F HN -0.099 nan 8.300 nan 0.000 0.466 44 E N 3.158 123.396 120.200 0.063 0.000 2.217 44 E HA 0.216 4.568 4.350 0.002 0.000 0.279 44 E C -0.703 175.901 176.600 0.007 0.000 1.068 44 E CA -0.128 56.284 56.400 0.019 0.000 0.882 44 E CB 1.452 31.153 29.700 0.001 0.000 1.039 44 E HN 0.217 nan 8.360 nan 0.000 0.418 45 V N 4.644 124.525 119.914 -0.055 0.000 2.398 45 V HA 0.200 4.322 4.120 0.002 0.000 0.286 45 V C 0.095 176.145 176.094 -0.073 0.000 1.026 45 V CA -0.686 61.532 62.300 -0.137 0.000 0.868 45 V CB 1.700 33.372 31.823 -0.251 0.000 0.982 45 V HN 0.497 nan 8.190 nan 0.000 0.443 46 D N 3.034 123.347 120.400 -0.145 0.000 2.299 46 D HA 0.566 5.207 4.640 0.002 0.000 0.243 46 D C -0.611 175.431 176.300 -0.430 0.000 0.982 46 D CA -0.133 53.777 54.000 -0.150 0.000 0.924 46 D CB 2.120 42.965 40.800 0.074 0.000 1.238 46 D HN 0.249 nan 8.370 nan 0.000 0.484 47 F N -0.018 119.885 119.950 -0.078 0.000 2.450 47 F HA 0.592 5.121 4.527 0.002 0.000 0.328 47 F C 0.366 176.092 175.800 -0.125 0.000 1.068 47 F CA -0.877 57.035 58.000 -0.145 0.000 1.007 47 F CB 1.709 40.581 39.000 -0.213 0.000 1.251 47 F HN -0.075 nan 8.300 nan 0.000 0.492 48 V N 0.920 120.890 119.914 0.093 0.000 3.048 48 V HA 0.726 4.847 4.120 0.002 0.000 0.303 48 V C -1.244 174.888 176.094 0.062 0.000 1.214 48 V CA -0.267 62.063 62.300 0.050 0.000 0.984 48 V CB 2.223 34.048 31.823 0.004 0.000 1.054 48 V HN 0.954 nan 8.190 nan 0.000 0.430 49 S N 2.918 118.667 115.700 0.081 0.000 2.661 49 S HA 0.576 5.048 4.470 0.002 0.000 0.285 49 S C 0.561 175.229 174.600 0.114 0.000 1.138 49 S CA 0.225 58.494 58.200 0.115 0.000 0.855 49 S CB 1.761 65.029 63.200 0.113 0.000 1.136 49 S HN 0.909 nan 8.310 nan 0.000 0.484 50 E N 0.852 121.134 120.200 0.136 0.000 2.097 50 E HA -0.129 4.223 4.350 0.002 0.000 0.196 50 E C 1.706 178.356 176.600 0.083 0.000 1.000 50 E CA 2.618 59.083 56.400 0.109 0.000 0.804 50 E CB -0.454 29.320 29.700 0.124 0.000 0.740 50 E HN 0.848 nan 8.360 nan 0.000 0.454 51 T N -4.834 109.769 114.554 0.082 0.000 3.023 51 T HA 0.374 4.725 4.350 0.002 0.000 0.253 51 T C 1.524 176.256 174.700 0.053 0.000 1.038 51 T CA 0.501 62.636 62.100 0.059 0.000 0.962 51 T CB 0.557 69.456 68.868 0.050 0.000 1.018 51 T HN 0.311 nan 8.240 nan 0.000 0.521 52 G N 0.624 109.467 108.800 0.070 0.000 2.234 52 G HA2 -0.096 3.866 3.960 0.002 0.000 0.260 52 G HA3 -0.096 3.866 3.960 0.002 0.000 0.260 52 G C 0.475 175.430 174.900 0.092 0.000 0.987 52 G CA -0.072 45.073 45.100 0.075 0.000 0.625 52 G HN 1.079 nan 8.290 nan 0.000 0.532 53 G N -0.356 108.483 108.800 0.065 0.000 2.488 53 G HA2 0.957 4.918 3.960 0.002 0.000 0.318 53 G HA3 0.957 4.918 3.960 0.002 0.000 0.318 53 G C -0.489 174.472 174.900 0.102 0.000 1.188 53 G CA -0.286 44.822 45.100 0.013 0.000 0.944 53 G HN 1.528 nan 8.290 nan 0.000 0.495 54 F N -2.366 117.429 119.950 -0.258 0.000 2.807 54 F HA 0.754 5.283 4.527 0.002 0.000 0.316 54 F C -0.246 175.179 175.800 -0.624 0.000 1.162 54 F CA -0.988 56.783 58.000 -0.382 0.000 0.910 54 F CB 1.041 39.780 39.000 -0.435 0.000 1.314 54 F HN 0.919 nan 8.300 nan 0.000 0.454 55 G N -0.518 107.827 108.800 -0.758 0.000 2.605 55 G HA2 0.520 4.482 3.960 0.002 0.000 0.296 55 G HA3 0.520 4.482 3.960 0.002 0.000 0.296 55 G C -2.469 171.864 174.900 -0.944 0.000 1.304 55 G CA -1.081 43.038 45.100 -1.634 0.000 0.941 55 G HN 0.751 nan 8.290 nan 0.000 0.475 56 W N 0.942 122.056 121.300 -0.310 0.000 2.345 56 W HA 0.293 4.954 4.660 0.003 0.000 0.308 56 W C 0.562 177.183 176.519 0.170 0.000 1.273 56 W CA -0.650 56.736 57.345 0.068 0.000 1.243 56 W CB 0.816 30.388 29.460 0.187 0.000 1.260 56 W HN 0.400 nan 8.180 nan 0.000 0.509 57 D N 4.028 124.619 120.400 0.318 0.000 2.581 57 D HA -0.143 4.499 4.640 0.002 0.000 0.238 57 D C 1.054 177.464 176.300 0.185 0.000 1.145 57 D CA 0.700 54.820 54.000 0.199 0.000 0.866 57 D CB 0.857 41.669 40.800 0.019 0.000 1.151 57 D HN 0.590 nan 8.370 nan 0.000 0.500 58 E N 2.955 123.217 120.200 0.102 0.000 2.130 58 E HA -0.241 4.111 4.350 0.002 0.000 0.196 58 E C 1.341 177.925 176.600 -0.027 0.000 0.998 58 E CA 1.070 57.477 56.400 0.011 0.000 0.806 58 E CB -0.253 29.393 29.700 -0.090 0.000 0.738 58 E HN 0.734 nan 8.360 nan 0.000 0.459 59 H N -1.073 117.992 119.070 -0.008 0.000 2.566 59 H HA -0.103 4.455 4.556 0.003 0.000 0.285 59 H C 0.072 175.435 175.328 0.059 0.000 1.041 59 H CA 0.398 56.415 56.048 -0.052 0.000 1.207 59 H CB -0.281 29.370 29.762 -0.185 0.000 1.353 59 H HN 0.087 nan 8.280 nan 0.000 0.604 82 N N 1.918 120.655 118.700 0.063 0.000 2.289 82 N HA -0.093 4.648 4.740 0.002 0.000 0.184 82 N C 1.269 176.753 175.510 -0.043 0.000 1.016 82 N CA 1.383 54.422 53.050 -0.018 0.000 0.872 82 N CB -0.130 38.446 38.487 0.150 0.000 0.973 82 N HN 0.499 nan 8.380 nan 0.000 0.433 83 K N 1.305 121.716 120.400 0.019 0.000 1.965 83 K HA -0.080 4.241 4.320 0.002 0.000 0.218 83 K C 2.174 178.794 176.600 0.034 0.000 1.048 83 K CA 1.435 57.750 56.287 0.047 0.000 0.960 83 K CB -0.406 32.151 32.500 0.095 0.000 0.732 83 K HN 0.036 nan 8.250 nan 0.000 0.444 84 A N 1.935 124.791 122.820 0.060 0.000 1.969 84 A HA -0.250 4.072 4.320 0.002 0.000 0.223 84 A C 2.094 179.764 177.584 0.144 0.000 1.218 84 A CA 1.783 53.889 52.037 0.115 0.000 0.667 84 A CB -0.875 18.213 19.000 0.146 0.000 0.826 84 A HN 0.352 nan 8.150 nan 0.000 0.472 85 L N -1.215 119.961 121.223 -0.078 0.000 2.156 85 L HA -0.058 4.284 4.340 0.002 0.000 0.208 85 L C 2.702 179.535 176.870 -0.062 0.000 1.095 85 L CA 2.014 56.693 54.840 -0.269 0.000 0.770 85 L CB -1.166 40.513 42.059 -0.633 0.000 0.914 85 L HN 0.459 nan 8.230 nan 0.000 0.439 86 A N -0.202 122.609 122.820 -0.014 0.000 1.968 86 A HA -0.152 4.169 4.320 0.002 0.000 0.217 86 A C 1.971 179.581 177.584 0.043 0.000 1.169 86 A CA 0.848 52.900 52.037 0.025 0.000 0.638 86 A CB -0.320 18.698 19.000 0.029 0.000 0.812 86 A HN 0.349 nan 8.150 nan 0.000 0.446 87 R N -0.139 120.394 120.500 0.056 0.000 2.449 87 R HA 0.258 4.599 4.340 0.002 0.000 0.262 87 R C 0.281 176.635 176.300 0.089 0.000 1.006 87 R CA -0.265 55.877 56.100 0.070 0.000 1.104 87 R CB -0.254 30.092 30.300 0.076 0.000 1.206 87 R HN 0.477 nan 8.270 nan 0.000 0.538 88 I N 2.222 122.848 120.570 0.092 0.000 2.752 88 I HA -0.085 4.087 4.170 0.002 0.000 0.289 88 I C -0.124 176.048 176.117 0.091 0.000 1.197 88 I CA 0.640 62.005 61.300 0.108 0.000 1.432 88 I CB 0.235 38.287 38.000 0.087 0.000 1.359 88 I HN 0.252 nan 8.210 nan 0.000 0.571 89 K N 5.088 125.542 120.400 0.090 0.000 2.098 89 K HA 0.282 4.604 4.320 0.002 0.000 0.261 89 K C 0.097 176.739 176.600 0.071 0.000 0.987 89 K CA -0.630 55.703 56.287 0.076 0.000 0.916 89 K CB 0.848 33.394 32.500 0.077 0.000 1.039 89 K HN 0.672 nan 8.250 nan 0.000 0.455 90 T N -1.468 113.124 114.554 0.064 0.000 2.806 90 T HA 0.273 4.625 4.350 0.002 0.000 0.290 90 T C 1.290 176.028 174.700 0.062 0.000 0.966 90 T CA -0.390 61.747 62.100 0.062 0.000 1.060 90 T CB 1.405 70.303 68.868 0.051 0.000 0.927 90 T HN 0.580 nan 8.240 nan 0.000 0.485 91 A N 3.989 126.848 122.820 0.066 0.000 1.997 91 A HA -0.180 4.142 4.320 0.002 0.000 0.221 91 A C 2.318 179.935 177.584 0.056 0.000 1.172 91 A CA 1.882 53.959 52.037 0.066 0.000 0.645 91 A CB -1.062 17.979 19.000 0.067 0.000 0.813 91 A HN 0.871 nan 8.150 nan 0.000 0.454 92 N N 0.181 118.911 118.700 0.049 0.000 2.453 92 N HA -0.131 4.611 4.740 0.002 0.000 0.183 92 N C 1.496 177.034 175.510 0.046 0.000 1.041 92 N CA 1.398 54.473 53.050 0.042 0.000 0.900 92 N CB -0.143 38.366 38.487 0.036 0.000 0.961 92 N HN 0.861 nan 8.380 nan 0.000 0.443 93 E N -1.146 119.087 120.200 0.054 0.000 2.498 93 E HA 0.083 4.434 4.350 0.002 0.000 0.203 93 E C -0.231 176.413 176.600 0.074 0.000 1.013 93 E CA -0.160 56.274 56.400 0.057 0.000 0.927 93 E CB 0.339 30.071 29.700 0.054 0.000 1.012 93 E HN -0.152 nan 8.360 nan 0.000 0.482 94 V N 2.662 122.628 119.914 0.086 0.000 2.649 94 V HA 0.069 4.191 4.120 0.002 0.000 0.292 94 V C 0.103 176.283 176.094 0.142 0.000 1.055 94 V CA -0.724 61.654 62.300 0.129 0.000 1.023 94 V CB 1.230 33.120 31.823 0.110 0.000 0.992 94 V HN 0.260 nan 8.190 nan 0.000 0.480 95 N N 3.552 122.366 118.700 0.189 0.000 2.558 95 N HA 0.283 5.024 4.740 0.002 0.000 0.233 95 N C 0.843 176.494 175.510 0.236 0.000 1.038 95 N CA 0.248 53.387 53.050 0.149 0.000 0.934 95 N CB 1.497 40.033 38.487 0.081 0.000 1.175 95 N HN 0.737 nan 8.380 nan 0.000 0.512 96 A N 2.891 125.831 122.820 0.200 0.000 1.917 96 A HA -0.214 4.107 4.320 0.002 0.000 0.219 96 A C 1.963 179.688 177.584 0.234 0.000 1.182 96 A CA 2.254 54.435 52.037 0.241 0.000 0.633 96 A CB -0.806 18.269 19.000 0.126 0.000 0.819 96 A HN 0.763 nan 8.150 nan 0.000 0.448 97 S N -0.756 115.014 115.700 0.117 0.000 2.595 97 S HA -0.070 4.401 4.470 0.002 0.000 0.235 97 S C 0.908 175.512 174.600 0.006 0.000 0.974 97 S CA 1.018 59.254 58.200 0.060 0.000 0.942 97 S CB -0.288 62.928 63.200 0.026 0.000 0.766 97 S HN 0.495 nan 8.310 nan 0.000 0.536 98 D N 0.202 120.578 120.400 -0.041 0.000 2.323 98 D HA 0.144 4.786 4.640 0.002 0.000 0.209 98 D C -0.491 175.550 176.300 -0.431 0.000 0.973 98 D CA 0.647 54.461 54.000 -0.309 0.000 0.874 98 D CB 0.116 40.574 40.800 -0.571 0.000 0.930 98 D HN 0.495 nan 8.370 nan 0.000 0.521 99 Y N -0.251 120.065 120.300 0.027 0.000 2.468 99 Y HA 0.320 4.871 4.550 0.002 0.000 0.342 99 Y C 1.448 177.381 175.900 0.055 0.000 1.021 99 Y CA -0.770 57.352 58.100 0.038 0.000 1.079 99 Y CB 1.854 40.345 38.460 0.051 0.000 1.226 99 Y HN -0.432 nan 8.280 nan 0.000 0.460 100 K N 0.815 121.361 120.400 0.243 0.000 2.348 100 K HA 0.310 4.631 4.320 0.002 0.000 0.194 100 K C -0.764 175.957 176.600 0.203 0.000 1.052 100 K CA 0.493 56.893 56.287 0.188 0.000 1.004 100 K CB 0.840 33.439 32.500 0.164 0.000 0.873 100 K HN 0.305 nan 8.250 nan 0.000 0.523 101 V N 1.329 121.368 119.914 0.209 0.000 2.733 101 V HA 0.303 4.424 4.120 0.002 0.000 0.306 101 V C -1.511 174.664 176.094 0.135 0.000 1.084 101 V CA -0.991 61.407 62.300 0.164 0.000 0.905 101 V CB 1.941 33.822 31.823 0.096 0.000 1.010 101 V HN 0.042 nan 8.190 nan 0.000 0.424 102 F N 5.320 125.307 119.950 0.062 0.000 2.426 102 F HA 0.712 5.240 4.527 0.002 0.000 0.348 102 F C -1.061 174.826 175.800 0.145 0.000 1.124 102 F CA -0.830 57.187 58.000 0.027 0.000 1.008 102 F CB 1.257 40.264 39.000 0.011 0.000 1.139 102 F HN 0.470 nan 8.300 nan 0.000 0.452 103 F N 6.157 125.855 119.950 -0.421 0.000 2.445 103 F HA 0.693 5.222 4.527 0.002 0.000 0.348 103 F C -0.642 175.014 175.800 -0.241 0.000 1.125 103 F CA -0.734 57.204 58.000 -0.104 0.000 0.983 103 F CB 0.957 40.027 39.000 0.115 0.000 1.198 103 F HN 0.591 nan 8.300 nan 0.000 0.436 104 A N 5.195 127.885 122.820 -0.216 0.000 2.415 104 A HA 0.481 4.802 4.320 0.002 0.000 0.309 104 A C 0.117 177.693 177.584 -0.013 0.000 1.356 104 A CA -0.109 51.906 52.037 -0.038 0.000 0.998 104 A CB -0.415 18.625 19.000 0.067 0.000 1.145 104 A HN 0.821 nan 8.150 nan 0.000 0.545 105 S N 2.164 118.009 115.700 0.241 0.000 2.624 105 S HA 0.792 5.264 4.470 0.002 0.000 0.263 105 S C 0.554 175.275 174.600 0.202 0.000 1.287 105 S CA 0.058 58.431 58.200 0.287 0.000 0.990 105 S CB 1.491 64.920 63.200 0.382 0.000 0.950 105 S HN 1.610 nan 8.310 nan 0.000 0.561 106 A N 0.859 123.756 122.820 0.130 0.000 3.102 106 A HA 0.988 5.310 4.320 0.002 0.000 0.183 106 A C 0.678 178.316 177.584 0.090 0.000 0.985 106 A CA -0.152 51.887 52.037 0.005 0.000 1.237 106 A CB -0.189 18.822 19.000 0.017 0.000 1.856 106 A HN 2.564 nan 8.150 nan 0.000 0.670 107 G N -2.631 106.297 108.800 0.213 0.000 2.515 107 G HA2 0.146 4.108 3.960 0.002 0.000 0.686 107 G HA3 0.146 4.108 3.960 0.002 0.000 0.686 107 G C -0.234 174.662 174.900 -0.005 0.000 1.274 107 G CA 0.283 45.589 45.100 0.343 0.000 0.874 107 G HN 1.087 nan 8.290 nan 0.000 0.631 108 H N 0.556 119.535 119.070 -0.150 0.000 2.521 108 H HA 0.101 4.658 4.556 0.002 0.000 0.286 108 H C 2.760 177.782 175.328 -0.510 0.000 1.034 108 H CA 2.128 57.779 56.048 -0.663 0.000 1.278 108 H CB -0.165 28.999 29.762 -0.997 0.000 1.386 108 H HN 0.892 nan 8.280 nan 0.000 0.567 109 G N 0.733 109.471 108.800 -0.103 0.000 2.507 109 G HA2 -0.345 3.616 3.960 0.002 0.000 0.221 109 G HA3 -0.345 3.616 3.960 0.002 0.000 0.221 109 G C 1.890 176.767 174.900 -0.038 0.000 1.119 109 G CA 1.009 46.158 45.100 0.081 0.000 0.751 109 G HN 0.564 nan 8.290 nan 0.000 0.574 110 A N 0.165 122.808 122.820 -0.295 0.000 2.067 110 A HA 0.197 4.518 4.320 0.002 0.000 0.219 110 A C 2.347 179.776 177.584 -0.257 0.000 1.158 110 A CA 0.939 52.671 52.037 -0.509 0.000 0.661 110 A CB -0.252 18.344 19.000 -0.674 0.000 0.801 110 A HN 0.389 nan 8.150 nan 0.000 0.452 111 L N -1.908 119.137 121.223 -0.297 0.000 2.131 111 L HA -0.170 4.172 4.340 0.002 0.000 0.210 111 L C 2.151 178.776 176.870 -0.408 0.000 1.092 111 L CA 1.203 55.820 54.840 -0.370 0.000 0.759 111 L CB -0.354 41.360 42.059 -0.575 0.000 0.903 111 L HN 0.476 nan 8.230 nan 0.000 0.435 112 F N -0.391 119.325 119.950 -0.391 0.000 2.317 112 F HA -0.078 4.451 4.527 0.002 0.000 0.290 112 F C 2.392 178.059 175.800 -0.222 0.000 1.075 112 F CA 0.632 58.358 58.000 -0.457 0.000 1.380 112 F CB -0.491 37.819 39.000 -1.150 0.000 1.093 112 F HN 0.179 nan 8.300 nan 0.000 0.524 113 D N -1.206 119.246 120.400 0.087 0.000 2.259 113 D HA -0.145 4.497 4.640 0.002 0.000 0.216 113 D C 1.904 178.342 176.300 0.231 0.000 0.961 113 D CA 0.948 55.044 54.000 0.160 0.000 0.878 113 D CB -1.159 39.768 40.800 0.211 0.000 1.009 113 D HN 0.111 nan 8.370 nan 0.000 0.490 114 Y N 1.732 122.034 120.300 0.003 0.000 2.151 114 Y HA -0.060 4.492 4.550 0.002 0.000 0.284 114 Y C -0.467 175.416 175.900 -0.029 0.000 1.166 114 Y CA 0.725 58.816 58.100 -0.014 0.000 1.163 114 Y CB -1.950 36.485 38.460 -0.042 0.000 0.974 114 Y HN 0.175 nan 8.280 nan 0.000 0.511 115 P HA -0.114 nan 4.420 nan 0.000 0.220 115 P C 0.685 178.000 177.300 0.024 0.000 1.148 115 P CA 2.023 65.144 63.100 0.035 0.000 0.803 115 P CB -0.011 31.691 31.700 0.003 0.000 0.782 116 K N -1.219 119.206 120.400 0.042 0.000 2.455 116 K HA 0.337 4.659 4.320 0.002 0.000 0.206 116 K C 0.576 177.201 176.600 0.042 0.000 1.027 116 K CA -0.209 56.098 56.287 0.033 0.000 1.113 116 K CB 0.400 32.921 32.500 0.034 0.000 0.850 116 K HN -0.104 nan 8.250 nan 0.000 0.503 117 A N 1.522 124.371 122.820 0.049 0.000 3.029 117 A HA 0.046 4.368 4.320 0.002 0.000 0.251 117 A C 0.737 178.318 177.584 -0.006 0.000 1.749 117 A CA 0.039 52.100 52.037 0.041 0.000 1.386 117 A CB -0.333 18.696 19.000 0.048 0.000 1.043 117 A HN 0.137 nan 8.150 nan 0.000 0.638 118 K N 0.871 121.272 120.400 0.001 0.000 2.117 118 K HA -0.242 4.080 4.320 0.002 0.000 0.215 118 K C 1.575 178.164 176.600 -0.019 0.000 1.053 118 K CA 2.497 58.778 56.287 -0.011 0.000 0.935 118 K CB -0.147 32.354 32.500 0.002 0.000 0.719 118 K HN 0.674 nan 8.250 nan 0.000 0.460 119 N N -0.052 118.647 118.700 -0.001 0.000 2.250 119 N HA -0.039 4.703 4.740 0.002 0.000 0.181 119 N C 1.797 177.299 175.510 -0.013 0.000 1.017 119 N CA 0.930 53.981 53.050 0.001 0.000 0.866 119 N CB -0.107 38.395 38.487 0.024 0.000 0.985 119 N HN 0.137 nan 8.380 nan 0.000 0.429 120 L N 1.337 122.552 121.223 -0.013 0.000 2.093 120 L HA -0.146 4.196 4.340 0.002 0.000 0.208 120 L C 2.408 179.160 176.870 -0.197 0.000 1.085 120 L CA 1.101 55.924 54.840 -0.029 0.000 0.755 120 L CB -0.350 41.716 42.059 0.011 0.000 0.904 120 L HN 0.145 nan 8.230 nan 0.000 0.435 121 Q N -0.272 119.422 119.800 -0.176 0.000 2.084 121 Q HA -0.271 4.070 4.340 0.002 0.000 0.202 121 Q C 1.799 177.687 176.000 -0.187 0.000 0.978 121 Q CA 2.061 57.739 55.803 -0.208 0.000 0.844 121 Q CB -0.121 28.543 28.738 -0.123 0.000 0.898 121 Q HN 0.470 nan 8.270 nan 0.000 0.426 122 D N 0.265 120.595 120.400 -0.115 0.000 2.117 122 D HA -0.152 4.489 4.640 0.002 0.000 0.197 122 D C 1.630 177.876 176.300 -0.091 0.000 0.987 122 D CA 1.002 54.954 54.000 -0.080 0.000 0.829 122 D CB -0.017 40.760 40.800 -0.038 0.000 0.961 122 D HN 0.189 nan 8.370 nan 0.000 0.460 123 I N 0.512 121.021 120.570 -0.102 0.000 2.179 123 I HA -0.244 3.928 4.170 0.002 0.000 0.242 123 I C 2.526 178.540 176.117 -0.171 0.000 1.088 123 I CA 1.155 62.413 61.300 -0.070 0.000 1.357 123 I CB -0.378 37.622 38.000 0.000 0.000 1.051 123 I HN 0.103 nan 8.210 nan 0.000 0.409 124 A N 0.039 122.582 122.820 -0.462 0.000 1.877 124 A HA -0.191 4.130 4.320 0.002 0.000 0.216 124 A C 2.481 179.920 177.584 -0.242 0.000 1.186 124 A CA 2.102 53.765 52.037 -0.623 0.000 0.620 124 A CB -0.803 17.561 19.000 -1.060 0.000 0.822 124 A HN 0.375 nan 8.150 nan 0.000 0.443 125 S N -0.099 115.486 115.700 -0.191 0.000 2.374 125 S HA -0.204 4.268 4.470 0.002 0.000 0.227 125 S C 1.936 176.544 174.600 0.013 0.000 1.037 125 S CA 1.928 60.083 58.200 -0.075 0.000 1.024 125 S CB -0.245 62.911 63.200 -0.072 0.000 0.861 125 S HN 0.655 nan 8.310 nan 0.000 0.456 126 K N 0.483 120.881 120.400 -0.003 0.000 2.116 126 K HA 0.165 4.486 4.320 0.002 0.000 0.203 126 K C 1.982 178.618 176.600 0.060 0.000 1.052 126 K CA 0.774 57.079 56.287 0.030 0.000 0.952 126 K CB -0.213 32.303 32.500 0.027 0.000 0.729 126 K HN 0.285 nan 8.250 nan 0.000 0.446 127 I N 0.182 120.797 120.570 0.076 0.000 2.226 127 I HA -0.314 3.857 4.170 0.002 0.000 0.245 127 I C 2.235 178.428 176.117 0.126 0.000 1.100 127 I CA 1.388 62.758 61.300 0.118 0.000 1.374 127 I CB -0.176 37.922 38.000 0.163 0.000 1.057 127 I HN 0.165 nan 8.210 nan 0.000 0.413 128 Y N 1.175 121.462 120.300 -0.022 0.000 2.133 128 Y HA -0.259 4.292 4.550 0.002 0.000 0.287 128 Y C 2.589 178.471 175.900 -0.030 0.000 1.134 128 Y CA 1.499 59.579 58.100 -0.033 0.000 1.133 128 Y CB -0.167 38.251 38.460 -0.070 0.000 0.987 128 Y HN 0.122 nan 8.280 nan 0.000 0.502 129 A N 0.108 122.985 122.820 0.095 0.000 2.084 129 A HA -0.253 4.069 4.320 0.002 0.000 0.221 129 A C 1.545 179.100 177.584 -0.047 0.000 1.161 129 A CA 2.004 54.042 52.037 0.001 0.000 0.653 129 A CB -0.912 18.107 19.000 0.031 0.000 0.802 129 A HN 0.727 nan 8.150 nan 0.000 0.457 130 N N -1.271 117.411 118.700 -0.031 0.000 2.268 130 N HA 0.320 5.061 4.740 0.002 0.000 0.204 130 N C 0.796 176.267 175.510 -0.066 0.000 1.124 130 N CA 0.301 53.330 53.050 -0.036 0.000 0.838 130 N CB 0.270 38.756 38.487 -0.001 0.000 0.994 130 N HN 0.561 nan 8.380 nan 0.000 0.489 131 G N 0.327 109.048 108.800 -0.133 0.000 2.136 131 G HA2 -0.223 3.738 3.960 0.002 0.000 0.242 131 G HA3 -0.223 3.738 3.960 0.002 0.000 0.242 131 G C 0.406 175.241 174.900 -0.108 0.000 0.989 131 G CA -0.111 44.894 45.100 -0.159 0.000 0.682 131 G HN 0.472 nan 8.290 nan 0.000 0.522 132 G N -1.416 107.355 108.800 -0.048 0.000 2.588 132 G HA2 0.636 4.597 3.960 0.002 0.000 0.281 132 G HA3 0.636 4.597 3.960 0.002 0.000 0.281 132 G C -0.032 174.917 174.900 0.082 0.000 1.236 132 G CA 0.037 45.159 45.100 0.036 0.000 0.969 132 G HN 0.911 nan 8.290 nan 0.000 0.504 133 V N 0.295 120.297 119.914 0.146 0.000 2.472 133 V HA 0.363 4.484 4.120 0.002 0.000 0.290 133 V C 0.042 176.297 176.094 0.269 0.000 1.037 133 V CA -0.427 61.993 62.300 0.200 0.000 0.908 133 V CB 1.489 33.400 31.823 0.146 0.000 0.985 133 V HN 0.475 nan 8.190 nan 0.000 0.454 134 I N 3.998 124.730 120.570 0.270 0.000 2.336 134 I HA 0.699 4.871 4.170 0.002 0.000 0.292 134 I C 0.351 176.587 176.117 0.199 0.000 0.991 134 I CA -0.021 61.410 61.300 0.217 0.000 1.227 134 I CB 1.506 39.502 38.000 -0.007 0.000 1.366 134 I HN 0.727 nan 8.210 nan 0.000 0.466 135 A N 5.195 128.162 122.820 0.245 0.000 2.423 135 A HA 1.012 5.334 4.320 0.002 0.000 0.304 135 A C -1.043 176.512 177.584 -0.048 0.000 1.104 135 A CA -0.549 51.546 52.037 0.096 0.000 0.757 135 A CB 1.890 20.955 19.000 0.107 0.000 1.313 135 A HN 0.844 nan 8.150 nan 0.000 0.423 136 A N 0.493 123.183 122.820 -0.218 0.000 2.594 136 A HA 0.694 5.015 4.320 0.002 0.000 0.296 136 A C -1.386 175.996 177.584 -0.337 0.000 1.061 136 A CA -0.266 51.561 52.037 -0.351 0.000 0.689 136 A CB 0.646 19.504 19.000 -0.237 0.000 1.280 136 A HN 0.824 nan 8.150 nan 0.000 0.406 137 I N 0.798 121.168 120.570 -0.335 0.000 2.740 137 I HA 0.580 4.751 4.170 0.002 0.000 0.303 137 I C 0.917 176.981 176.117 -0.089 0.000 1.044 137 I CA -0.063 61.150 61.300 -0.144 0.000 1.064 137 I CB 1.767 39.735 38.000 -0.053 0.000 1.249 137 I HN 1.374 nan 8.210 nan 0.000 0.433 138 C N 3.193 122.447 119.300 -0.077 0.000 0.241 138 C HA -0.337 4.124 4.460 0.002 0.000 0.020 138 C C 1.778 176.618 174.990 -0.249 0.000 0.185 138 C CA 1.151 60.074 59.018 -0.159 0.000 0.503 138 C CB -1.613 26.002 27.740 -0.209 0.000 3.212 138 C HN 0.984 nan 8.230 nan 0.000 1.118 139 H N 1.142 120.133 119.070 -0.131 0.000 2.539 139 H HA 0.272 4.829 4.556 0.002 0.000 0.267 139 H C 1.816 177.095 175.328 -0.080 0.000 0.982 139 H CA 1.140 57.114 56.048 -0.122 0.000 1.146 139 H CB -0.398 29.239 29.762 -0.208 0.000 1.382 139 H HN 0.787 nan 8.280 nan 0.000 0.577 140 G N 1.914 110.727 108.800 0.022 0.000 2.469 140 G HA2 -0.222 3.740 3.960 0.002 0.000 0.219 140 G HA3 -0.222 3.740 3.960 0.002 0.000 0.219 140 G C -0.638 174.119 174.900 -0.238 0.000 1.150 140 G CA 0.354 45.505 45.100 0.085 0.000 0.763 140 G HN 0.353 nan 8.290 nan 0.000 0.561 141 P HA -0.006 nan 4.420 nan 0.000 0.225 141 P C 1.862 178.828 177.300 -0.557 0.000 1.148 141 P CA 0.427 62.953 63.100 -0.958 0.000 0.779 141 P CB -0.088 31.452 31.700 -0.268 0.000 0.780 142 L N -1.360 119.749 121.223 -0.189 0.000 2.187 142 L HA -0.170 4.171 4.340 0.002 0.000 0.213 142 L C 2.297 179.128 176.870 -0.066 0.000 1.100 142 L CA 1.067 55.877 54.840 -0.049 0.000 0.765 142 L CB -0.993 41.096 42.059 0.049 0.000 0.904 142 L HN 0.069 nan 8.230 nan 0.000 0.437 143 L N -0.512 120.600 121.223 -0.184 0.000 2.261 143 L HA -0.219 4.122 4.340 0.002 0.000 0.216 143 L C 2.171 178.980 176.870 -0.102 0.000 1.114 143 L CA 1.231 55.912 54.840 -0.264 0.000 0.777 143 L CB -0.207 41.527 42.059 -0.542 0.000 0.910 143 L HN 0.231 nan 8.230 nan 0.000 0.440 144 F N -0.787 119.115 119.950 -0.079 0.000 2.748 144 F HA 0.010 4.538 4.527 0.002 0.000 0.299 144 F C 1.100 176.855 175.800 -0.076 0.000 1.154 144 F CA -0.647 57.292 58.000 -0.101 0.000 1.446 144 F CB -0.953 37.996 39.000 -0.085 0.000 1.112 144 F HN 0.000 nan 8.300 nan 0.000 0.584 145 D N 0.826 121.285 120.400 0.098 0.000 2.389 145 D HA 0.207 4.849 4.640 0.002 0.000 0.263 145 D C 1.113 177.427 176.300 0.024 0.000 1.255 145 D CA 0.657 54.687 54.000 0.050 0.000 0.914 145 D CB 0.261 41.074 40.800 0.022 0.000 1.116 145 D HN 0.420 nan 8.370 nan 0.000 0.502 146 G N 4.093 112.902 108.800 0.014 0.000 2.386 146 G HA2 -0.243 3.719 3.960 0.002 0.000 0.295 146 G HA3 -0.243 3.719 3.960 0.002 0.000 0.295 146 G C 0.056 174.947 174.900 -0.015 0.000 0.979 146 G CA 0.339 45.436 45.100 -0.005 0.000 1.193 146 G HN 0.562 nan 8.290 nan 0.000 0.508 147 L N 1.874 123.086 121.223 -0.019 0.000 2.305 147 L HA 0.595 4.937 4.340 0.002 0.000 0.284 147 L C 0.009 176.832 176.870 -0.079 0.000 1.013 147 L CA -1.385 53.424 54.840 -0.051 0.000 0.819 147 L CB 0.691 42.728 42.059 -0.037 0.000 1.227 147 L HN 0.082 nan 8.230 nan 0.000 0.417 148 I N 4.074 124.601 120.570 -0.072 0.000 2.342 148 I HA 0.145 4.316 4.170 0.002 0.000 0.291 148 I C 0.129 176.207 176.117 -0.065 0.000 1.010 148 I CA -0.305 60.959 61.300 -0.061 0.000 1.308 148 I CB 1.126 39.104 38.000 -0.037 0.000 1.400 148 I HN 0.573 nan 8.210 nan 0.000 0.488 149 D N 7.081 127.445 120.400 -0.061 0.000 2.349 149 D HA 0.003 4.645 4.640 0.002 0.000 0.266 149 D C 1.152 177.463 176.300 0.018 0.000 1.293 149 D CA -0.158 53.843 54.000 0.000 0.000 0.926 149 D CB 0.823 41.644 40.800 0.036 0.000 1.090 149 D HN 0.253 nan 8.370 nan 0.000 0.502 150 I N 3.903 124.489 120.570 0.026 0.000 2.546 150 I HA -0.163 4.008 4.170 0.002 0.000 0.255 150 I C 2.197 178.322 176.117 0.014 0.000 1.163 150 I CA 0.626 61.934 61.300 0.012 0.000 1.457 150 I CB -0.856 37.147 38.000 0.006 0.000 1.092 150 I HN 0.500 nan 8.210 nan 0.000 0.434 151 K N 1.304 121.718 120.400 0.024 0.000 1.987 151 K HA -0.237 4.084 4.320 0.002 0.000 0.216 151 K C 2.159 178.765 176.600 0.009 0.000 1.051 151 K CA 2.778 59.072 56.287 0.012 0.000 0.942 151 K CB -0.093 32.412 32.500 0.008 0.000 0.722 151 K HN 0.462 nan 8.250 nan 0.000 0.444 152 T N -3.548 111.017 114.554 0.018 0.000 3.043 152 T HA -0.008 4.343 4.350 0.002 0.000 0.263 152 T C 1.050 175.751 174.700 0.002 0.000 1.094 152 T CA 1.207 63.313 62.100 0.009 0.000 1.127 152 T CB -0.002 68.874 68.868 0.012 0.000 0.905 152 T HN 0.361 nan 8.240 nan 0.000 0.490 153 T N 0.595 115.150 114.554 0.001 0.000 5.975 153 T HA -0.158 4.193 4.350 0.002 0.000 0.273 153 T C 0.208 174.902 174.700 -0.011 0.000 2.189 153 T CA 1.038 63.135 62.100 -0.005 0.000 3.660 153 T CB -1.062 67.803 68.868 -0.005 0.000 1.044 153 T HN 0.685 nan 8.240 nan 0.000 1.166 154 R N 0.628 121.119 120.500 -0.014 0.000 2.875 154 R HA 0.532 4.874 4.340 0.002 0.000 0.251 154 R C -2.800 173.478 176.300 -0.036 0.000 1.123 154 R CA -2.404 53.683 56.100 -0.021 0.000 1.064 154 R CB 0.617 30.906 30.300 -0.018 0.000 1.205 154 R HN 0.018 nan 8.270 nan 0.000 0.503 155 P HA -0.093 nan 4.420 nan 0.000 0.261 155 P C 0.474 177.711 177.300 -0.105 0.000 1.183 155 P CA 0.438 63.500 63.100 -0.064 0.000 0.761 155 P CB 0.421 32.092 31.700 -0.049 0.000 0.785 156 L N 5.341 126.465 121.223 -0.165 0.000 2.051 156 L HA -0.190 4.152 4.340 0.002 0.000 0.214 156 L C 1.697 178.384 176.870 -0.306 0.000 1.076 156 L CA 1.779 56.451 54.840 -0.279 0.000 0.758 156 L CB -0.419 41.363 42.059 -0.461 0.000 0.890 156 L HN 0.425 nan 8.230 nan 0.000 0.433 157 I N -3.136 117.256 120.570 -0.297 0.000 3.646 157 I HA 0.057 4.228 4.170 0.002 0.000 0.301 157 I C 0.825 176.863 176.117 -0.133 0.000 1.276 157 I CA -0.104 61.035 61.300 -0.269 0.000 1.254 157 I CB -0.506 37.323 38.000 -0.286 0.000 1.020 157 I HN 0.108 nan 8.210 nan 0.000 0.473 158 E N 2.779 122.922 120.200 -0.096 0.000 2.376 158 E HA 0.084 4.435 4.350 0.002 0.000 0.266 158 E C 1.208 177.783 176.600 -0.042 0.000 1.009 158 E CA 1.018 57.386 56.400 -0.052 0.000 0.902 158 E CB 0.777 30.453 29.700 -0.039 0.000 0.972 158 E HN 0.591 nan 8.360 nan 0.000 0.439 159 G N 4.276 113.059 108.800 -0.028 0.000 2.187 159 G HA2 -0.247 3.715 3.960 0.002 0.000 0.261 159 G HA3 -0.247 3.715 3.960 0.002 0.000 0.261 159 G C 0.083 174.966 174.900 -0.028 0.000 1.000 159 G CA 0.574 45.661 45.100 -0.021 0.000 0.718 159 G HN 0.407 nan 8.290 nan 0.000 0.519 160 K N -0.030 120.344 120.400 -0.044 0.000 2.123 160 K HA 0.805 5.126 4.320 0.002 0.000 0.248 160 K C 0.348 176.926 176.600 -0.037 0.000 0.969 160 K CA -0.039 56.217 56.287 -0.053 0.000 0.882 160 K CB 1.775 34.213 32.500 -0.103 0.000 1.080 160 K HN 0.594 nan 8.250 nan 0.000 0.441 161 A N 2.747 125.545 122.820 -0.038 0.000 2.301 161 A HA 0.669 4.990 4.320 0.002 0.000 0.312 161 A C -0.097 177.466 177.584 -0.036 0.000 1.182 161 A CA -0.613 51.404 52.037 -0.033 0.000 0.826 161 A CB 0.190 19.164 19.000 -0.044 0.000 1.134 161 A HN 0.650 nan 8.150 nan 0.000 0.501 162 I N -0.074 120.491 120.570 -0.007 0.000 2.894 162 I HA 0.780 4.951 4.170 0.002 0.000 0.302 162 I C -0.154 175.965 176.117 0.003 0.000 1.188 162 I CA -0.330 60.995 61.300 0.041 0.000 1.014 162 I CB 1.178 39.273 38.000 0.160 0.000 1.242 162 I HN 0.730 nan 8.210 nan 0.000 0.430 163 T N 0.938 115.496 114.554 0.007 0.000 2.819 163 T HA 1.012 5.364 4.350 0.002 0.000 0.271 163 T C 0.149 174.991 174.700 0.236 0.000 0.986 163 T CA -0.349 61.751 62.100 0.000 0.000 0.989 163 T CB 1.706 70.567 68.868 -0.012 0.000 1.396 163 T HN 1.923 nan 8.240 nan 0.000 0.597 164 G N -0.695 108.285 108.800 0.299 0.000 2.321 164 G HA2 0.362 4.323 3.960 0.002 0.000 0.298 164 G HA3 0.362 4.323 3.960 0.002 0.000 0.298 164 G C -1.649 173.346 174.900 0.158 0.000 1.385 164 G CA -1.163 44.056 45.100 0.198 0.000 0.856 164 G HN 0.823 nan 8.290 nan 0.000 0.584 165 F N 2.775 122.598 119.950 -0.212 0.000 2.578 165 F HA 0.422 4.950 4.527 0.003 0.000 0.381 165 F C -1.291 174.376 175.800 -0.222 0.000 1.069 165 F CA -0.763 57.041 58.000 -0.327 0.000 1.231 165 F CB 1.077 39.656 39.000 -0.702 0.000 1.086 165 F HN 0.247 nan 8.300 nan 0.000 0.564 166 P HA 0.064 nan 4.420 nan 0.000 0.279 166 P C 0.927 178.005 177.300 -0.369 0.000 1.252 166 P CA -0.373 62.515 63.100 -0.353 0.000 0.811 166 P CB 1.357 32.929 31.700 -0.213 0.000 1.035 167 L N 0.818 121.916 121.223 -0.209 0.000 2.051 167 L HA -0.283 4.058 4.340 0.002 0.000 0.214 167 L C 2.011 178.830 176.870 -0.085 0.000 1.076 167 L CA 2.038 56.822 54.840 -0.094 0.000 0.758 167 L CB -0.425 41.588 42.059 -0.076 0.000 0.890 167 L HN 0.394 nan 8.230 nan 0.000 0.433 168 E N -0.420 119.699 120.200 -0.135 0.000 2.171 168 E HA -0.204 4.148 4.350 0.002 0.000 0.197 168 E C 1.954 178.476 176.600 -0.131 0.000 0.997 168 E CA 1.285 57.624 56.400 -0.103 0.000 0.810 168 E CB -0.467 29.168 29.700 -0.107 0.000 0.738 168 E HN 0.628 nan 8.360 nan 0.000 0.467 169 G N 0.646 109.210 108.800 -0.392 0.000 2.394 169 G HA2 -0.220 3.741 3.960 0.002 0.000 0.215 169 G HA3 -0.220 3.741 3.960 0.002 0.000 0.215 169 G C 1.307 176.337 174.900 0.216 0.000 1.165 169 G CA 0.326 45.121 45.100 -0.509 0.000 0.784 169 G HN 0.101 nan 8.290 nan 0.000 0.535 170 E N 0.872 121.240 120.200 0.280 0.000 2.077 170 E HA -0.150 4.201 4.350 0.002 0.000 0.193 170 E C 2.571 179.346 176.600 0.292 0.000 0.989 170 E CA 1.279 57.931 56.400 0.421 0.000 0.800 170 E CB -0.396 29.514 29.700 0.350 0.000 0.746 170 E HN 0.669 nan 8.360 nan 0.000 0.452 171 I N -0.250 120.429 120.570 0.183 0.000 2.202 171 I HA -0.073 4.098 4.170 0.002 0.000 0.242 171 I C 2.367 178.597 176.117 0.187 0.000 1.091 171 I CA 1.710 63.100 61.300 0.149 0.000 1.368 171 I CB -0.874 37.180 38.000 0.091 0.000 1.058 171 I HN -0.074 nan 8.210 nan 0.000 0.410 172 A N 1.303 124.262 122.820 0.232 0.000 1.948 172 A HA -0.109 4.212 4.320 0.002 0.000 0.220 172 A C 2.323 180.112 177.584 0.341 0.000 1.177 172 A CA 2.281 54.506 52.037 0.314 0.000 0.636 172 A CB -1.250 18.053 19.000 0.506 0.000 0.815 172 A HN 0.601 nan 8.150 nan 0.000 0.449 173 L N -1.957 119.516 121.223 0.415 0.000 2.558 173 L HA 0.182 4.524 4.340 0.002 0.000 0.225 173 L C 1.926 178.955 176.870 0.266 0.000 1.128 173 L CA 0.569 55.644 54.840 0.392 0.000 0.868 173 L CB -0.114 42.280 42.059 0.560 0.000 1.006 173 L HN 0.621 nan 8.230 nan 0.000 0.454 174 G N 0.050 108.981 108.800 0.218 0.000 2.241 174 G HA2 -0.339 3.623 3.960 0.002 0.000 0.244 174 G HA3 -0.339 3.623 3.960 0.002 0.000 0.244 174 G C 0.955 175.935 174.900 0.134 0.000 0.998 174 G CA 0.524 45.712 45.100 0.147 0.000 0.621 174 G HN 0.274 nan 8.290 nan 0.000 0.519 175 V N 0.559 120.590 119.914 0.196 0.000 3.444 175 V HA 0.088 4.209 4.120 0.002 0.000 0.271 175 V C 2.176 178.343 176.094 0.122 0.000 1.188 175 V CA 2.059 64.439 62.300 0.133 0.000 1.168 175 V CB -0.451 31.507 31.823 0.225 0.000 0.810 175 V HN 0.594 nan 8.190 nan 0.000 0.500 176 D N 1.915 122.392 120.400 0.129 0.000 2.178 176 D HA -0.272 4.369 4.640 0.002 0.000 0.202 176 D C 1.568 177.898 176.300 0.051 0.000 0.974 176 D CA 1.593 55.652 54.000 0.098 0.000 0.841 176 D CB -0.457 40.394 40.800 0.085 0.000 0.953 176 D HN 0.680 nan 8.370 nan 0.000 0.478 177 D N 1.533 121.952 120.400 0.032 0.000 2.144 177 D HA -0.159 4.483 4.640 0.002 0.000 0.200 177 D C 2.193 178.487 176.300 -0.009 0.000 0.978 177 D CA 0.357 54.363 54.000 0.010 0.000 0.833 177 D CB -0.393 40.411 40.800 0.006 0.000 0.961 177 D HN 0.231 nan 8.370 nan 0.000 0.470 178 I N 1.614 122.163 120.570 -0.036 0.000 2.163 178 I HA -0.252 3.920 4.170 0.002 0.000 0.243 178 I C 2.762 178.868 176.117 -0.019 0.000 1.085 178 I CA 0.761 62.017 61.300 -0.073 0.000 1.347 178 I CB -0.909 36.942 38.000 -0.249 0.000 1.044 178 I HN 0.010 nan 8.210 nan 0.000 0.408 179 L N -0.290 120.947 121.223 0.024 0.000 2.012 179 L HA -0.212 4.129 4.340 0.002 0.000 0.210 179 L C 2.802 179.661 176.870 -0.018 0.000 1.073 179 L CA 1.502 56.347 54.840 0.009 0.000 0.748 179 L CB -0.742 41.344 42.059 0.045 0.000 0.891 179 L HN 0.217 nan 8.230 nan 0.000 0.431 180 R N -0.402 120.095 120.500 -0.004 0.000 2.070 180 R HA -0.117 4.225 4.340 0.002 0.000 0.233 180 R C 2.590 178.881 176.300 -0.014 0.000 1.137 180 R CA 1.629 57.724 56.100 -0.008 0.000 0.945 180 R CB -0.452 29.848 30.300 0.000 0.000 0.845 180 R HN 0.215 nan 8.270 nan 0.000 0.430 181 S N 0.372 116.065 115.700 -0.012 0.000 2.370 181 S HA -0.105 4.367 4.470 0.002 0.000 0.226 181 S C 1.693 176.287 174.600 -0.011 0.000 1.033 181 S CA 1.290 59.485 58.200 -0.009 0.000 1.011 181 S CB -0.051 63.145 63.200 -0.006 0.000 0.852 181 S HN 0.280 nan 8.310 nan 0.000 0.457 182 R N 0.352 120.838 120.500 -0.024 0.000 2.317 182 R HA 0.213 4.555 4.340 0.002 0.000 0.208 182 R C -0.040 176.215 176.300 -0.075 0.000 0.914 182 R CA 0.077 56.154 56.100 -0.038 0.000 1.060 182 R CB 0.123 30.392 30.300 -0.052 0.000 1.015 182 R HN 0.229 nan 8.270 nan 0.000 0.498 183 K N 0.500 120.864 120.400 -0.061 0.000 3.129 183 K HA -0.180 4.142 4.320 0.002 0.000 0.273 183 K C -0.509 176.031 176.600 -0.100 0.000 1.123 183 K CA 0.404 56.653 56.287 -0.063 0.000 0.800 183 K CB -1.653 30.819 32.500 -0.047 0.000 1.238 183 K HN 0.211 nan 8.250 nan 0.000 0.492 184 L N 0.285 121.430 121.223 -0.129 0.000 2.439 184 L HA 0.357 4.699 4.340 0.002 0.000 0.259 184 L C 1.490 178.300 176.870 -0.100 0.000 1.129 184 L CA -0.410 54.326 54.840 -0.174 0.000 0.803 184 L CB 0.823 42.732 42.059 -0.250 0.000 1.161 184 L HN 0.238 nan 8.230 nan 0.000 0.462 185 T N -2.883 111.614 114.554 -0.094 0.000 2.876 185 T HA 0.613 4.965 4.350 0.002 0.000 0.277 185 T C -0.054 174.629 174.700 -0.029 0.000 0.997 185 T CA -0.493 61.575 62.100 -0.054 0.000 0.966 185 T CB 1.778 70.617 68.868 -0.048 0.000 1.312 185 T HN 0.746 nan 8.240 nan 0.000 0.598 186 T N -2.370 112.163 114.554 -0.035 0.000 2.926 186 T HA 0.487 4.839 4.350 0.002 0.000 0.289 186 T C 1.299 175.952 174.700 -0.079 0.000 1.054 186 T CA -0.586 61.493 62.100 -0.035 0.000 1.015 186 T CB 1.115 69.933 68.868 -0.083 0.000 1.167 186 T HN 0.305 nan 8.240 nan 0.000 0.526 187 V N 1.560 121.406 119.914 -0.113 0.000 2.324 187 V HA -0.186 3.935 4.120 0.002 0.000 0.250 187 V C 2.684 178.631 176.094 -0.245 0.000 1.060 187 V CA 2.444 64.658 62.300 -0.143 0.000 1.042 187 V CB -1.102 30.646 31.823 -0.126 0.000 0.650 187 V HN 0.956 nan 8.190 nan 0.000 0.450 188 E N 0.139 120.037 120.200 -0.503 0.000 2.051 188 E HA -0.262 4.090 4.350 0.002 0.000 0.192 188 E C 2.374 178.871 176.600 -0.172 0.000 0.991 188 E CA 1.283 57.373 56.400 -0.516 0.000 0.799 188 E CB -0.296 29.030 29.700 -0.622 0.000 0.748 188 E HN 0.471 nan 8.360 nan 0.000 0.449 189 R N 1.040 121.460 120.500 -0.132 0.000 2.081 189 R HA -0.136 4.205 4.340 0.002 0.000 0.235 189 R C 2.384 178.666 176.300 -0.029 0.000 1.131 189 R CA 1.136 57.199 56.100 -0.061 0.000 0.960 189 R CB -0.237 30.031 30.300 -0.053 0.000 0.856 189 R HN 0.031 nan 8.270 nan 0.000 0.436 190 V N 0.851 120.749 119.914 -0.026 0.000 2.255 190 V HA -0.303 3.818 4.120 0.002 0.000 0.247 190 V C 2.434 178.554 176.094 0.045 0.000 1.051 190 V CA 2.054 64.362 62.300 0.015 0.000 1.018 190 V CB -0.901 30.939 31.823 0.029 0.000 0.641 190 V HN 0.554 nan 8.190 nan 0.000 0.445 191 A N 0.474 123.331 122.820 0.061 0.000 1.892 191 A HA -0.348 3.974 4.320 0.002 0.000 0.218 191 A C 2.087 179.704 177.584 0.054 0.000 1.188 191 A CA 2.597 54.689 52.037 0.091 0.000 0.631 191 A CB -0.975 18.118 19.000 0.156 0.000 0.822 191 A HN 0.628 nan 8.150 nan 0.000 0.447 192 N N -0.222 118.500 118.700 0.036 0.000 2.069 192 N HA -0.169 4.573 4.740 0.002 0.000 0.191 192 N C 1.472 176.991 175.510 0.014 0.000 1.031 192 N CA 1.963 55.027 53.050 0.024 0.000 0.852 192 N CB -0.336 38.158 38.487 0.010 0.000 1.018 192 N HN 0.487 nan 8.380 nan 0.000 0.423 193 K N -0.414 119.992 120.400 0.011 0.000 2.589 193 K HA 0.133 4.455 4.320 0.002 0.000 0.192 193 K C -0.057 176.547 176.600 0.007 0.000 1.029 193 K CA 0.361 56.651 56.287 0.006 0.000 1.031 193 K CB 0.042 32.544 32.500 0.003 0.000 0.821 193 K HN 0.335 nan 8.250 nan 0.000 0.502 194 N N -0.851 117.856 118.700 0.010 0.000 2.193 194 N HA 0.022 4.764 4.740 0.002 0.000 0.236 194 N C -0.142 175.365 175.510 -0.005 0.000 1.347 194 N CA 0.474 53.526 53.050 0.003 0.000 0.812 194 N CB 1.753 40.245 38.487 0.009 0.000 1.297 194 N HN 0.198 nan 8.380 nan 0.000 0.499 195 G N 1.404 110.205 108.800 0.001 0.000 2.198 195 G HA2 -0.247 3.715 3.960 0.002 0.000 0.260 195 G HA3 -0.247 3.715 3.960 0.002 0.000 0.260 195 G C 0.135 175.035 174.900 -0.001 0.000 1.025 195 G CA 0.569 45.668 45.100 -0.001 0.000 0.769 195 G HN 0.561 nan 8.290 nan 0.000 0.507 196 A N -0.718 122.109 122.820 0.011 0.000 2.299 196 A HA 0.842 5.164 4.320 0.002 0.000 0.332 196 A C 0.300 177.910 177.584 0.043 0.000 1.131 196 A CA -0.246 51.801 52.037 0.017 0.000 0.844 196 A CB 1.091 20.105 19.000 0.024 0.000 1.251 196 A HN 0.496 nan 8.150 nan 0.000 0.486 197 K N 0.864 121.288 120.400 0.039 0.000 2.240 197 K HA 0.351 4.672 4.320 0.002 0.000 0.271 197 K C -1.581 175.072 176.600 0.087 0.000 1.018 197 K CA -0.325 55.994 56.287 0.054 0.000 0.874 197 K CB 0.753 33.263 32.500 0.017 0.000 1.098 197 K HN 0.700 nan 8.250 nan 0.000 0.458 198 Y N 5.605 125.912 120.300 0.012 0.000 2.335 198 Y HA 0.293 4.844 4.550 0.002 0.000 0.331 198 Y C -1.114 174.800 175.900 0.023 0.000 1.094 198 Y CA -0.411 57.700 58.100 0.019 0.000 1.253 198 Y CB 0.571 39.038 38.460 0.011 0.000 1.203 198 Y HN 0.419 nan 8.280 nan 0.000 0.508 199 L N 7.048 127.793 121.223 -0.796 0.000 2.349 199 L HA 0.652 4.993 4.340 0.002 0.000 0.278 199 L C -0.303 176.134 176.870 -0.723 0.000 0.996 199 L CA -1.090 53.436 54.840 -0.523 0.000 0.825 199 L CB 1.583 43.539 42.059 -0.172 0.000 1.243 199 L HN 0.770 nan 8.230 nan 0.000 0.412 200 A N 5.573 128.089 122.820 -0.508 0.000 2.327 200 A HA 0.733 5.054 4.320 0.002 0.000 0.283 200 A C -2.191 175.146 177.584 -0.411 0.000 1.127 200 A CA -1.152 50.685 52.037 -0.333 0.000 0.810 200 A CB 0.028 18.983 19.000 -0.076 0.000 1.066 200 A HN 0.477 nan 8.150 nan 0.000 0.492 201 P HA 0.251 nan 4.420 nan 0.000 0.274 201 P C 0.608 177.613 177.300 -0.492 0.000 1.256 201 P CA -0.389 62.234 63.100 -0.796 0.000 0.795 201 P CB 0.736 32.151 31.700 -0.475 0.000 1.038 202 I N 0.126 120.388 120.570 -0.514 0.000 2.202 202 I HA -0.145 4.027 4.170 0.002 0.000 0.242 202 I C 0.713 176.543 176.117 -0.478 0.000 1.091 202 I CA 1.283 62.283 61.300 -0.501 0.000 1.368 202 I CB -0.637 36.978 38.000 -0.641 0.000 1.058 202 I HN 0.408 nan 8.210 nan 0.000 0.410 203 H N -0.407 118.600 119.070 -0.105 0.000 2.492 203 H HA 0.230 4.787 4.556 0.002 0.000 0.345 203 H C -1.973 173.286 175.328 -0.115 0.000 1.136 203 H CA -2.108 53.921 56.048 -0.033 0.000 1.202 203 H CB 0.708 30.521 29.762 0.085 0.000 1.524 203 H HN -0.222 nan 8.280 nan 0.000 0.506 204 P HA -0.173 nan 4.420 nan 0.000 0.223 204 P C 0.303 177.228 177.300 -0.626 0.000 1.144 204 P CA 1.158 63.899 63.100 -0.600 0.000 0.783 204 P CB 0.344 31.381 31.700 -1.105 0.000 0.771 205 W N -0.555 120.798 121.300 0.088 0.000 3.239 205 W HA 0.158 4.820 4.660 0.002 0.000 0.368 205 W C -0.327 176.257 176.519 0.108 0.000 1.154 205 W CA -0.211 57.203 57.345 0.115 0.000 1.860 205 W CB -0.118 29.402 29.460 0.100 0.000 1.094 205 W HN -0.011 nan 8.180 nan 0.000 0.643 206 D N 1.114 121.637 120.400 0.206 0.000 2.382 206 D HA -0.035 4.606 4.640 0.002 0.000 0.245 206 D C 0.037 176.440 176.300 0.172 0.000 1.120 206 D CA 0.595 54.704 54.000 0.181 0.000 0.890 206 D CB 1.111 41.969 40.800 0.097 0.000 1.201 206 D HN -0.185 nan 8.370 nan 0.000 0.433 207 D N 1.816 122.323 120.400 0.178 0.000 2.363 207 D HA 0.047 4.689 4.640 0.002 0.000 0.263 207 D C -1.254 175.193 176.300 0.245 0.000 1.258 207 D CA 0.302 54.410 54.000 0.179 0.000 0.907 207 D CB -0.357 40.534 40.800 0.150 0.000 1.107 207 D HN 0.345 nan 8.370 nan 0.000 0.495 208 Y N 1.901 122.219 120.300 0.031 0.000 2.519 208 Y HA 0.420 4.972 4.550 0.002 0.000 0.336 208 Y C -1.244 174.653 175.900 -0.005 0.000 1.089 208 Y CA -0.548 57.553 58.100 0.002 0.000 1.025 208 Y CB 1.731 40.173 38.460 -0.030 0.000 1.318 208 Y HN 0.327 nan 8.280 nan 0.000 0.452 209 S N 5.204 120.574 115.700 -0.551 0.000 2.547 209 S HA 0.712 5.183 4.470 0.002 0.000 0.270 209 S C -2.067 172.267 174.600 -0.444 0.000 1.150 209 S CA -0.583 57.410 58.200 -0.345 0.000 0.850 209 S CB 1.532 64.637 63.200 -0.158 0.000 1.118 209 S HN 0.461 nan 8.310 nan 0.000 0.461 210 I N 2.171 122.574 120.570 -0.279 0.000 2.619 210 I HA 0.403 4.575 4.170 0.002 0.000 0.292 210 I C -0.472 175.573 176.117 -0.119 0.000 1.100 210 I CA -0.379 60.786 61.300 -0.224 0.000 1.043 210 I CB 2.089 39.965 38.000 -0.208 0.000 1.239 210 I HN 0.529 nan 8.210 nan 0.000 0.420 211 T N 3.755 118.254 114.554 -0.091 0.000 2.772 211 T HA 0.289 4.640 4.350 0.002 0.000 0.288 211 T C -0.523 174.153 174.700 -0.040 0.000 0.994 211 T CA -0.344 61.727 62.100 -0.049 0.000 0.951 211 T CB 1.167 70.014 68.868 -0.035 0.000 0.933 211 T HN 0.422 nan 8.240 nan 0.000 0.447 212 D N 2.636 123.018 120.400 -0.029 0.000 2.404 212 D HA 0.484 5.125 4.640 0.002 0.000 0.267 212 D C 1.040 177.341 176.300 0.002 0.000 1.194 212 D CA 0.478 54.463 54.000 -0.024 0.000 0.910 212 D CB 0.134 40.910 40.800 -0.040 0.000 1.090 212 D HN 0.762 nan 8.370 nan 0.000 0.511 213 G N 4.384 113.189 108.800 0.008 0.000 2.543 213 G HA2 -0.300 3.662 3.960 0.002 0.000 0.286 213 G HA3 -0.300 3.662 3.960 0.002 0.000 0.286 213 G C 0.566 175.490 174.900 0.040 0.000 1.153 213 G CA 0.180 45.292 45.100 0.021 0.000 0.968 213 G HN 0.457 nan 8.290 nan 0.000 0.544 214 K N 0.212 120.664 120.400 0.087 0.000 2.440 214 K HA 0.371 4.692 4.320 0.002 0.000 0.206 214 K C 0.049 176.786 176.600 0.229 0.000 1.025 214 K CA -0.184 56.184 56.287 0.135 0.000 1.135 214 K CB 0.773 33.304 32.500 0.051 0.000 0.856 214 K HN 0.368 nan 8.250 nan 0.000 0.502 215 L N 0.836 122.129 121.223 0.116 0.000 2.298 215 L HA 0.350 4.692 4.340 0.002 0.000 0.284 215 L C -1.107 175.755 176.870 -0.014 0.000 1.013 215 L CA -0.642 54.189 54.840 -0.015 0.000 0.824 215 L CB 1.618 43.566 42.059 -0.185 0.000 1.221 215 L HN -0.250 nan 8.230 nan 0.000 0.418 216 V N 4.229 124.155 119.914 0.019 0.000 2.531 216 V HA 0.755 4.877 4.120 0.002 0.000 0.301 216 V C -0.110 176.003 176.094 0.031 0.000 1.034 216 V CA -0.095 62.215 62.300 0.017 0.000 0.865 216 V CB 2.082 33.925 31.823 0.033 0.000 0.995 216 V HN 0.923 nan 8.190 nan 0.000 0.424 217 T N 1.237 115.793 114.554 0.003 0.000 2.883 217 T HA 0.930 5.281 4.350 0.002 0.000 0.296 217 T C -0.217 174.459 174.700 -0.040 0.000 1.117 217 T CA -0.570 61.538 62.100 0.015 0.000 1.006 217 T CB 2.282 71.204 68.868 0.090 0.000 1.191 217 T HN 1.042 nan 8.240 nan 0.000 0.508 218 G N -0.351 108.433 108.800 -0.027 0.000 2.690 218 G HA2 0.537 4.498 3.960 0.002 0.000 0.293 218 G HA3 0.537 4.498 3.960 0.002 0.000 0.293 218 G C 0.099 175.017 174.900 0.029 0.000 1.399 218 G CA -0.628 44.466 45.100 -0.010 0.000 0.890 218 G HN 0.669 nan 8.290 nan 0.000 0.485 219 V N 0.516 120.473 119.914 0.073 0.000 2.535 219 V HA 0.130 4.252 4.120 0.002 0.000 0.246 219 V C 0.917 177.057 176.094 0.076 0.000 1.045 219 V CA 1.968 64.320 62.300 0.088 0.000 1.058 219 V CB -0.782 31.107 31.823 0.109 0.000 0.689 219 V HN 0.909 nan 8.190 nan 0.000 0.461 220 N N -2.853 115.876 118.700 0.048 0.000 3.261 220 N HA 0.434 5.175 4.740 0.002 0.000 0.248 220 N C 0.366 175.864 175.510 -0.021 0.000 1.498 220 N CA -0.027 53.017 53.050 -0.010 0.000 0.884 220 N CB 0.834 39.344 38.487 0.039 0.000 1.428 220 N HN -0.081 nan 8.380 nan 0.000 0.517 221 A N 0.010 122.761 122.820 -0.115 0.000 1.948 221 A HA -0.239 4.082 4.320 0.002 0.000 0.220 221 A C 1.502 179.129 177.584 0.071 0.000 1.177 221 A CA 1.932 53.953 52.037 -0.027 0.000 0.636 221 A CB -1.137 17.807 19.000 -0.094 0.000 0.815 221 A HN 0.672 nan 8.150 nan 0.000 0.449 222 N N 0.390 119.148 118.700 0.097 0.000 2.348 222 N HA -0.087 4.654 4.740 0.002 0.000 0.185 222 N C 1.338 176.928 175.510 0.134 0.000 1.019 222 N CA 1.501 54.627 53.050 0.128 0.000 0.880 222 N CB -0.331 38.254 38.487 0.164 0.000 0.965 222 N HN 0.475 nan 8.380 nan 0.000 0.437 223 S N -0.624 115.152 115.700 0.127 0.000 2.575 223 S HA 0.137 4.609 4.470 0.002 0.000 0.215 223 S C 1.762 176.449 174.600 0.146 0.000 0.966 223 S CA -0.259 58.019 58.200 0.129 0.000 0.911 223 S CB 0.270 63.533 63.200 0.105 0.000 0.780 223 S HN 0.234 nan 8.310 nan 0.000 0.514 224 S N 1.313 117.115 115.700 0.170 0.000 2.370 224 S HA -0.164 4.307 4.470 0.002 0.000 0.226 224 S C 1.554 176.235 174.600 0.135 0.000 1.033 224 S CA 1.229 59.556 58.200 0.212 0.000 1.011 224 S CB -0.479 62.838 63.200 0.194 0.000 0.852 224 S HN 0.723 nan 8.310 nan 0.000 0.457 225 Y N 2.609 122.922 120.300 0.020 0.000 2.133 225 Y HA -0.148 4.404 4.550 0.002 0.000 0.287 225 Y C 2.569 178.442 175.900 -0.045 0.000 1.134 225 Y CA 1.524 59.603 58.100 -0.035 0.000 1.133 225 Y CB -0.737 37.715 38.460 -0.012 0.000 0.987 225 Y HN 0.154 nan 8.280 nan 0.000 0.502 226 S N -0.320 115.435 115.700 0.092 0.000 2.372 226 S HA -0.267 4.205 4.470 0.002 0.000 0.227 226 S C 1.868 176.397 174.600 -0.119 0.000 1.044 226 S CA 2.114 60.308 58.200 -0.010 0.000 1.050 226 S CB -0.786 62.456 63.200 0.069 0.000 0.901 226 S HN 0.622 nan 8.310 nan 0.000 0.447 227 T N 1.215 115.747 114.554 -0.036 0.000 2.896 227 T HA -0.063 4.289 4.350 0.002 0.000 0.263 227 T C 2.357 177.063 174.700 0.011 0.000 1.050 227 T CA 1.592 63.707 62.100 0.025 0.000 1.140 227 T CB -0.540 68.411 68.868 0.138 0.000 0.877 227 T HN 0.755 nan 8.240 nan 0.000 0.457 228 T N 1.132 115.607 114.554 -0.131 0.000 2.896 228 T HA 0.015 4.367 4.350 0.002 0.000 0.263 228 T C 2.007 176.333 174.700 -0.623 0.000 1.050 228 T CA 0.227 62.025 62.100 -0.503 0.000 1.140 228 T CB -0.412 67.830 68.868 -1.043 0.000 0.877 228 T HN 0.101 nan 8.240 nan 0.000 0.457 229 I N 2.192 122.373 120.570 -0.648 0.000 2.151 229 I HA -0.155 4.016 4.170 0.002 0.000 0.243 229 I C 2.851 178.786 176.117 -0.303 0.000 1.080 229 I CA 1.521 62.482 61.300 -0.565 0.000 1.339 229 I CB -1.094 36.544 38.000 -0.603 0.000 1.039 229 I HN 0.381 nan 8.210 nan 0.000 0.409 230 R N 0.471 120.849 120.500 -0.203 0.000 2.103 230 R HA -0.202 4.140 4.340 0.002 0.000 0.242 230 R C 2.285 178.545 176.300 -0.066 0.000 1.142 230 R CA 1.808 57.847 56.100 -0.103 0.000 0.960 230 R CB -0.469 29.788 30.300 -0.071 0.000 0.858 230 R HN 0.424 nan 8.270 nan 0.000 0.439 231 A N 1.001 123.774 122.820 -0.079 0.000 1.897 231 A HA -0.083 4.238 4.320 0.002 0.000 0.215 231 A C 2.158 179.728 177.584 -0.023 0.000 1.181 231 A CA 0.947 52.986 52.037 0.003 0.000 0.620 231 A CB -0.350 18.714 19.000 0.107 0.000 0.821 231 A HN 0.163 nan 8.150 nan 0.000 0.443 232 I N 0.298 120.778 120.570 -0.150 0.000 2.179 232 I HA -0.282 3.890 4.170 0.002 0.000 0.242 232 I C 2.090 178.303 176.117 0.160 0.000 1.088 232 I CA 1.280 62.542 61.300 -0.062 0.000 1.357 232 I CB -0.447 37.400 38.000 -0.255 0.000 1.051 232 I HN 0.302 nan 8.210 nan 0.000 0.409 233 N N 1.206 119.957 118.700 0.084 0.000 2.120 233 N HA -0.122 4.620 4.740 0.002 0.000 0.188 233 N C 1.885 177.500 175.510 0.175 0.000 1.024 233 N CA 1.593 54.739 53.050 0.162 0.000 0.852 233 N CB -0.483 38.035 38.487 0.050 0.000 1.003 233 N HN 0.342 nan 8.380 nan 0.000 0.424 234 A N 1.303 124.174 122.820 0.086 0.000 2.019 234 A HA -0.059 4.263 4.320 0.002 0.000 0.219 234 A C 2.243 179.854 177.584 0.044 0.000 1.164 234 A CA 0.681 52.756 52.037 0.062 0.000 0.644 234 A CB -0.675 18.352 19.000 0.044 0.000 0.805 234 A HN 0.276 nan 8.150 nan 0.000 0.449 235 L N -1.651 119.580 121.223 0.014 0.000 2.131 235 L HA -0.182 4.160 4.340 0.002 0.000 0.210 235 L C 1.723 178.455 176.870 -0.230 0.000 1.092 235 L CA 1.497 56.252 54.840 -0.142 0.000 0.759 235 L CB -0.240 41.668 42.059 -0.252 0.000 0.903 235 L HN 0.623 nan 8.230 nan 0.000 0.435 236 Y N -1.177 119.157 120.300 0.057 0.000 2.457 236 Y HA 0.090 4.642 4.550 0.003 0.000 0.263 236 Y C 1.746 177.657 175.900 0.020 0.000 1.164 236 Y CA -0.127 57.996 58.100 0.039 0.000 1.274 236 Y CB -0.268 38.218 38.460 0.044 0.000 1.097 236 Y HN 0.142 nan 8.280 nan 0.000 0.523 237 S N 0.000 115.774 115.700 0.124 0.000 2.498 237 S HA 0.000 4.471 4.470 0.002 0.000 0.327 237 S CA 0.000 58.242 58.200 0.070 0.000 1.107 237 S CB 0.000 63.229 63.200 0.048 0.000 0.593 237 S HN 0.000 nan 8.310 nan 0.000 0.517