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 2raz_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.749 176.300 -0.919 0.000 1.140 1 M CA 0.000 54.774 55.300 -0.876 0.000 0.988 1 M CB 0.000 31.729 32.600 -1.451 0.000 1.302 2 N N 1.366 119.568 118.700 -0.830 0.000 3.261 2 N HA 0.403 5.142 4.740 -0.002 0.000 0.248 2 N C -0.244 175.104 175.510 -0.270 0.000 1.498 2 N CA -0.578 52.249 53.050 -0.371 0.000 0.884 2 N CB 0.099 38.542 38.487 -0.075 0.000 1.428 2 N HN 0.570 nan 8.380 nan 0.000 0.517 3 I N -0.271 120.276 120.570 -0.039 0.000 2.264 3 I HA 0.051 4.220 4.170 -0.002 0.000 0.248 3 I C 1.120 177.113 176.117 -0.206 0.000 1.111 3 I CA 1.347 62.574 61.300 -0.121 0.000 1.382 3 I CB -0.535 37.360 38.000 -0.176 0.000 1.060 3 I HN 0.586 nan 8.210 nan 0.000 0.418 4 F N 1.052 120.927 119.950 -0.126 0.000 2.102 4 F HA -0.164 4.360 4.527 -0.004 0.000 0.298 4 F C 2.515 178.357 175.800 0.069 0.000 1.105 4 F CA 1.908 59.891 58.000 -0.028 0.000 1.239 4 F CB -0.698 38.268 39.000 -0.056 0.000 0.991 4 F HN 0.105 nan 8.300 nan 0.000 0.474 5 E N -0.220 120.036 120.200 0.094 0.000 2.150 5 E HA -0.233 4.116 4.350 -0.002 0.000 0.193 5 E C 2.177 178.712 176.600 -0.108 0.000 0.985 5 E CA 1.124 57.507 56.400 -0.029 0.000 0.814 5 E CB -0.258 29.352 29.700 -0.149 0.000 0.752 5 E HN 0.452 nan 8.360 nan 0.000 0.466 6 M N 0.726 120.181 119.600 -0.241 0.000 2.077 6 M HA -0.147 4.331 4.480 -0.002 0.000 0.261 6 M C 2.130 178.338 176.300 -0.152 0.000 1.070 6 M CA 1.443 56.512 55.300 -0.386 0.000 1.125 6 M CB 0.022 32.320 32.600 -0.503 0.000 1.339 6 M HN 0.115 nan 8.290 nan 0.000 0.409 7 L N -0.047 121.118 121.223 -0.096 0.000 2.131 7 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 7 L C 2.635 179.445 176.870 -0.099 0.000 1.092 7 L CA 1.008 55.791 54.840 -0.094 0.000 0.759 7 L CB -0.592 41.348 42.059 -0.199 0.000 0.903 7 L HN 0.349 nan 8.230 nan 0.000 0.435 8 R N 0.875 121.343 120.500 -0.054 0.000 2.096 8 R HA -0.134 4.204 4.340 -0.002 0.000 0.235 8 R C 1.996 178.257 176.300 -0.064 0.000 1.127 8 R CA 1.596 57.605 56.100 -0.152 0.000 0.968 8 R CB -0.537 29.723 30.300 -0.066 0.000 0.861 8 R HN 0.264 nan 8.270 nan 0.000 0.440 9 I N 0.544 121.121 120.570 0.011 0.000 2.179 9 I HA -0.258 3.911 4.170 -0.002 0.000 0.242 9 I C 1.456 177.623 176.117 0.084 0.000 1.088 9 I CA 1.683 63.026 61.300 0.072 0.000 1.357 9 I CB -0.314 37.798 38.000 0.186 0.000 1.051 9 I HN 0.194 nan 8.210 nan 0.000 0.409 10 D N 0.243 120.716 120.400 0.122 0.000 2.183 10 D HA -0.118 4.521 4.640 -0.002 0.000 0.203 10 D C 2.059 178.412 176.300 0.089 0.000 0.969 10 D CA 1.001 55.083 54.000 0.136 0.000 0.842 10 D CB -0.039 40.878 40.800 0.194 0.000 0.957 10 D HN 0.342 nan 8.370 nan 0.000 0.484 11 E N -0.054 120.168 120.200 0.037 0.000 2.389 11 E HA 0.219 4.568 4.350 -0.002 0.000 0.199 11 E C 1.361 177.970 176.600 0.015 0.000 0.978 11 E CA 0.446 56.881 56.400 0.059 0.000 0.912 11 E CB 0.735 30.462 29.700 0.045 0.000 0.907 11 E HN 0.178 nan 8.360 nan 0.000 0.494 12 G N 1.616 110.389 108.800 -0.046 0.000 2.750 12 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.228 12 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.228 12 G C -0.896 173.942 174.900 -0.102 0.000 1.367 12 G CA -0.087 44.967 45.100 -0.076 0.000 0.871 12 G HN 0.197 nan 8.290 nan 0.000 0.560 13 L N -0.279 120.881 121.223 -0.106 0.000 2.476 13 L HA 0.877 5.216 4.340 -0.002 0.000 0.269 13 L C -0.211 176.602 176.870 -0.095 0.000 0.965 13 L CA -0.627 54.163 54.840 -0.083 0.000 0.845 13 L CB 1.777 43.792 42.059 -0.073 0.000 1.259 13 L HN 0.834 nan 8.230 nan 0.000 0.403 14 R N 5.100 125.561 120.500 -0.066 0.000 2.575 14 R HA 0.517 4.856 4.340 -0.002 0.000 0.293 14 R C 0.005 176.349 176.300 0.073 0.000 0.983 14 R CA -0.709 55.347 56.100 -0.073 0.000 0.887 14 R CB 1.982 32.082 30.300 -0.334 0.000 1.184 14 R HN 0.714 nan 8.270 nan 0.000 0.445 15 L N 1.432 122.687 121.223 0.053 0.000 2.592 15 L HA 0.224 4.563 4.340 -0.002 0.000 0.227 15 L C 0.144 177.068 176.870 0.090 0.000 1.127 15 L CA 0.713 55.594 54.840 0.070 0.000 0.884 15 L CB -0.012 42.069 42.059 0.037 0.000 1.065 15 L HN 0.343 nan 8.230 nan 0.000 0.457 16 K N 0.533 121.004 120.400 0.119 0.000 2.259 16 K HA 0.479 4.798 4.320 -0.002 0.000 0.249 16 K C -0.343 176.388 176.600 0.218 0.000 0.942 16 K CA -0.925 55.438 56.287 0.126 0.000 0.816 16 K CB 2.709 35.264 32.500 0.092 0.000 1.155 16 K HN -0.110 nan 8.250 nan 0.000 0.428 17 I N 3.590 124.255 120.570 0.159 0.000 2.826 17 I HA -0.152 4.017 4.170 -0.002 0.000 0.295 17 I C -0.181 176.105 176.117 0.281 0.000 1.213 17 I CA 0.572 61.971 61.300 0.165 0.000 1.436 17 I CB -0.421 37.610 38.000 0.050 0.000 1.348 17 I HN 0.542 nan 8.210 nan 0.000 0.570 18 Y N 4.556 124.955 120.300 0.166 0.000 2.638 18 Y HA 0.667 5.217 4.550 -0.001 0.000 0.339 18 Y C -1.033 174.975 175.900 0.179 0.000 1.084 18 Y CA -1.698 56.496 58.100 0.156 0.000 1.068 18 Y CB 0.862 39.378 38.460 0.094 0.000 1.294 18 Y HN 0.255 nan 8.280 nan 0.000 0.480 19 K N 2.106 122.612 120.400 0.177 0.000 2.156 19 K HA 0.223 4.542 4.320 -0.002 0.000 0.271 19 K C -0.833 175.814 176.600 0.078 0.000 0.995 19 K CA -0.821 55.453 56.287 -0.022 0.000 0.890 19 K CB 0.968 33.407 32.500 -0.101 0.000 1.073 19 K HN 0.825 nan 8.250 nan 0.000 0.454 20 D N 0.503 120.889 120.400 -0.024 0.000 2.398 20 D HA -0.073 4.566 4.640 -0.002 0.000 0.264 20 D C 1.141 177.470 176.300 0.049 0.000 1.263 20 D CA -0.243 53.812 54.000 0.093 0.000 1.037 20 D CB -0.018 40.827 40.800 0.075 0.000 1.101 20 D HN 0.561 nan 8.370 nan 0.000 0.551 21 T N -3.241 111.356 114.554 0.071 0.000 2.929 21 T HA -0.122 4.227 4.350 -0.002 0.000 0.271 21 T C 1.030 175.703 174.700 -0.045 0.000 1.085 21 T CA 0.838 62.956 62.100 0.030 0.000 1.125 21 T CB -0.230 68.675 68.868 0.062 0.000 0.874 21 T HN 0.381 nan 8.240 nan 0.000 0.494 22 E N 0.867 121.004 120.200 -0.104 0.000 2.479 22 E HA 0.249 4.598 4.350 -0.002 0.000 0.193 22 E C 1.598 177.863 176.600 -0.558 0.000 1.049 22 E CA 0.533 56.756 56.400 -0.295 0.000 0.870 22 E CB 0.123 29.646 29.700 -0.295 0.000 0.944 22 E HN 0.736 nan 8.360 nan 0.000 0.492 23 G N 1.222 109.794 108.800 -0.380 0.000 2.141 23 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.242 23 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.242 23 G C -0.327 174.311 174.900 -0.436 0.000 0.982 23 G CA -0.051 44.823 45.100 -0.377 0.000 0.662 23 G HN 0.138 nan 8.290 nan 0.000 0.527 24 Y N -0.192 119.989 120.300 -0.198 0.000 2.323 24 Y HA 0.625 5.174 4.550 -0.002 0.000 0.331 24 Y C 0.786 176.530 175.900 -0.260 0.000 1.092 24 Y CA -1.966 55.989 58.100 -0.240 0.000 1.150 24 Y CB 0.485 38.868 38.460 -0.128 0.000 1.200 24 Y HN 0.171 nan 8.280 nan 0.000 0.472 25 Y N 1.450 121.796 120.300 0.078 0.000 2.620 25 Y HA 0.263 4.812 4.550 -0.002 0.000 0.330 25 Y C 0.691 176.513 175.900 -0.130 0.000 1.186 25 Y CA 0.274 58.346 58.100 -0.046 0.000 1.467 25 Y CB 0.188 38.640 38.460 -0.014 0.000 1.262 25 Y HN 0.502 nan 8.280 nan 0.000 0.550 26 T N 4.503 118.978 114.554 -0.131 0.000 2.868 26 T HA 0.683 5.032 4.350 -0.002 0.000 0.306 26 T C -1.257 173.222 174.700 -0.369 0.000 1.224 26 T CA -0.693 61.202 62.100 -0.342 0.000 1.012 26 T CB 1.970 70.461 68.868 -0.629 0.000 1.221 26 T HN 0.530 nan 8.240 nan 0.000 0.499 27 I N -0.141 120.396 120.570 -0.056 0.000 3.102 27 I HA 0.609 4.778 4.170 -0.002 0.000 0.310 27 I C 0.614 176.920 176.117 0.315 0.000 1.246 27 I CA 0.320 61.731 61.300 0.185 0.000 0.979 27 I CB 1.709 39.799 38.000 0.151 0.000 1.267 27 I HN 0.917 nan 8.210 nan 0.000 0.451 28 G N 4.289 113.278 108.800 0.315 0.000 2.531 28 G HA2 -0.274 3.684 3.960 -0.002 0.000 0.274 28 G HA3 -0.274 3.684 3.960 -0.002 0.000 0.274 28 G C -0.042 174.970 174.900 0.186 0.000 1.159 28 G CA 0.269 45.489 45.100 0.199 0.000 0.969 28 G HN 0.728 nan 8.290 nan 0.000 0.554 29 I N 2.816 123.443 120.570 0.096 0.000 2.261 29 I HA 0.447 4.616 4.170 -0.002 0.000 0.285 29 I C 1.489 177.717 176.117 0.185 0.000 1.113 29 I CA 0.712 61.968 61.300 -0.073 0.000 1.377 29 I CB -0.127 37.472 38.000 -0.669 0.000 1.530 29 I HN 1.770 nan 8.210 nan 0.000 0.607 30 G N 2.640 111.640 108.800 0.333 0.000 2.221 30 G HA2 -0.343 3.615 3.960 -0.002 0.000 0.265 30 G HA3 -0.343 3.615 3.960 -0.002 0.000 0.265 30 G C 0.160 175.251 174.900 0.318 0.000 1.041 30 G CA 0.046 45.386 45.100 0.400 0.000 0.807 30 G HN 0.776 nan 8.290 nan 0.000 0.502 31 H N -0.322 118.859 119.070 0.185 0.000 3.004 31 H HA 0.494 5.049 4.556 -0.003 0.000 0.267 31 H C 0.727 176.047 175.328 -0.013 0.000 1.165 31 H CA -0.823 55.274 56.048 0.080 0.000 1.450 31 H CB 0.360 30.187 29.762 0.108 0.000 1.488 31 H HN 0.352 nan 8.280 nan 0.000 0.478 32 L N 5.781 126.737 121.223 -0.445 0.000 2.462 32 L HA 0.039 4.378 4.340 -0.002 0.000 0.272 32 L C -0.032 176.620 176.870 -0.363 0.000 1.166 32 L CA 0.503 55.152 54.840 -0.319 0.000 0.880 32 L CB 0.202 42.091 42.059 -0.284 0.000 1.142 32 L HN 0.872 nan 8.230 nan 0.000 0.473 33 L N 3.133 124.291 121.223 -0.109 0.000 2.145 33 L HA 0.203 4.542 4.340 -0.002 0.000 0.201 33 L C 0.846 177.697 176.870 -0.032 0.000 1.075 33 L CA 0.887 55.726 54.840 -0.001 0.000 0.773 33 L CB -0.066 42.041 42.059 0.081 0.000 0.936 33 L HN 0.819 nan 8.230 nan 0.000 0.451 34 T N -2.071 112.460 114.554 -0.038 0.000 2.831 34 T HA 0.172 4.521 4.350 -0.002 0.000 0.333 34 T C -0.536 174.083 174.700 -0.136 0.000 1.684 34 T CA -0.674 61.387 62.100 -0.065 0.000 1.049 34 T CB 1.331 70.206 68.868 0.011 0.000 1.518 34 T HN -0.007 nan 8.240 nan 0.000 0.491 35 K N 1.073 121.314 120.400 -0.265 0.000 2.404 35 K HA 0.206 4.525 4.320 -0.002 0.000 0.194 35 K C 0.841 177.407 176.600 -0.057 0.000 1.023 35 K CA -0.119 55.895 56.287 -0.456 0.000 1.094 35 K CB 0.345 32.390 32.500 -0.759 0.000 0.841 35 K HN 0.428 nan 8.250 nan 0.000 0.523 36 S N 2.627 118.338 115.700 0.019 0.000 2.549 36 S HA 0.053 4.521 4.470 -0.002 0.000 0.286 36 S C -1.446 173.266 174.600 0.187 0.000 1.314 36 S CA -1.294 56.961 58.200 0.091 0.000 1.062 36 S CB 0.642 63.889 63.200 0.079 0.000 0.865 36 S HN 0.077 nan 8.310 nan 0.000 0.498 37 P HA 0.047 nan 4.420 nan 0.000 0.242 37 P C 0.070 177.549 177.300 0.299 0.000 1.197 37 P CA 0.128 63.338 63.100 0.183 0.000 0.765 37 P CB -0.052 31.710 31.700 0.103 0.000 0.936 38 S N 0.565 116.404 115.700 0.232 0.000 2.439 38 S HA 0.162 4.631 4.470 -0.002 0.000 0.282 38 S C 1.086 175.718 174.600 0.053 0.000 1.170 38 S CA -0.738 57.547 58.200 0.142 0.000 1.054 38 S CB 0.001 63.240 63.200 0.065 0.000 0.956 38 S HN -0.109 nan 8.310 nan 0.000 0.490 39 L N 6.247 127.420 121.223 -0.083 0.000 2.083 39 L HA -0.009 4.330 4.340 -0.002 0.000 0.209 39 L C 1.917 178.620 176.870 -0.278 0.000 1.083 39 L CA 1.868 56.415 54.840 -0.488 0.000 0.752 39 L CB -0.881 40.951 42.059 -0.378 0.000 0.899 39 L HN 0.651 nan 8.230 nan 0.000 0.433 40 N N 0.302 118.926 118.700 -0.127 0.000 2.104 40 N HA -0.163 4.576 4.740 -0.002 0.000 0.190 40 N C 1.845 177.313 175.510 -0.069 0.000 1.024 40 N CA 1.609 54.609 53.050 -0.083 0.000 0.853 40 N CB -0.457 38.005 38.487 -0.042 0.000 1.008 40 N HN 0.554 nan 8.380 nan 0.000 0.424 41 A N 0.814 123.605 122.820 -0.048 0.000 1.933 41 A HA 0.014 4.333 4.320 -0.002 0.000 0.218 41 A C 2.361 179.924 177.584 -0.035 0.000 1.175 41 A CA 1.915 53.939 52.037 -0.023 0.000 0.628 41 A CB -0.766 18.241 19.000 0.010 0.000 0.814 41 A HN 0.324 nan 8.150 nan 0.000 0.444 42 A N -0.145 122.627 122.820 -0.081 0.000 1.898 42 A HA -0.145 4.174 4.320 -0.002 0.000 0.216 42 A C 2.093 179.629 177.584 -0.080 0.000 1.181 42 A CA 1.764 53.751 52.037 -0.083 0.000 0.620 42 A CB -0.428 18.434 19.000 -0.229 0.000 0.819 42 A HN 0.540 nan 8.150 nan 0.000 0.442 43 K N -0.387 119.944 120.400 -0.115 0.000 2.063 43 K HA -0.129 4.190 4.320 -0.002 0.000 0.208 43 K C 2.434 179.012 176.600 -0.038 0.000 1.048 43 K CA 1.412 57.655 56.287 -0.074 0.000 0.928 43 K CB -0.241 32.210 32.500 -0.080 0.000 0.713 43 K HN 0.439 nan 8.250 nan 0.000 0.442 44 S N 0.886 116.566 115.700 -0.033 0.000 2.356 44 S HA -0.158 4.311 4.470 -0.002 0.000 0.223 44 S C 1.804 176.400 174.600 -0.005 0.000 1.032 44 S CA 1.227 59.417 58.200 -0.017 0.000 1.005 44 S CB -0.096 63.095 63.200 -0.014 0.000 0.867 44 S HN 0.204 nan 8.310 nan 0.000 0.449 45 E N 0.874 121.074 120.200 0.000 0.000 2.110 45 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 45 E C 2.067 178.686 176.600 0.031 0.000 0.988 45 E CA 0.797 57.209 56.400 0.021 0.000 0.804 45 E CB -0.653 29.066 29.700 0.032 0.000 0.745 45 E HN 0.458 nan 8.360 nan 0.000 0.458 46 L N 1.963 123.198 121.223 0.021 0.000 1.994 46 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 46 L C 1.540 178.409 176.870 -0.001 0.000 1.071 46 L CA 1.965 56.814 54.840 0.016 0.000 0.745 46 L CB -0.651 41.413 42.059 0.009 0.000 0.892 46 L HN -0.096 nan 8.230 nan 0.000 0.431 47 D N -0.244 120.154 120.400 -0.004 0.000 2.123 47 D HA -0.253 4.385 4.640 -0.002 0.000 0.196 47 D C 2.147 178.444 176.300 -0.004 0.000 0.992 47 D CA 1.594 55.591 54.000 -0.006 0.000 0.833 47 D CB -0.137 40.659 40.800 -0.007 0.000 0.954 47 D HN 0.418 nan 8.370 nan 0.000 0.455 48 K N 0.493 120.893 120.400 0.000 0.000 2.097 48 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 48 K C 1.951 178.552 176.600 0.001 0.000 1.049 48 K CA 1.278 57.567 56.287 0.002 0.000 0.933 48 K CB -0.016 32.488 32.500 0.007 0.000 0.717 48 K HN 0.047 nan 8.250 nan 0.000 0.442 49 A N 0.979 123.798 122.820 -0.001 0.000 1.929 49 A HA -0.059 4.260 4.320 -0.002 0.000 0.216 49 A C 1.925 179.487 177.584 -0.037 0.000 1.176 49 A CA 1.042 53.066 52.037 -0.021 0.000 0.628 49 A CB -0.246 18.722 19.000 -0.054 0.000 0.816 49 A HN 0.293 nan 8.150 nan 0.000 0.444 50 I N -1.436 119.116 120.570 -0.031 0.000 2.852 50 I HA 0.104 4.273 4.170 -0.002 0.000 0.264 50 I C 1.815 177.925 176.117 -0.012 0.000 1.179 50 I CA 1.357 62.642 61.300 -0.024 0.000 1.480 50 I CB -1.417 36.571 38.000 -0.020 0.000 1.111 50 I HN 0.513 nan 8.210 nan 0.000 0.441 51 G N 2.741 111.536 108.800 -0.009 0.000 2.137 51 G HA2 -0.262 3.696 3.960 -0.002 0.000 0.237 51 G HA3 -0.262 3.696 3.960 -0.002 0.000 0.237 51 G C 0.353 175.251 174.900 -0.004 0.000 1.002 51 G CA 0.489 45.587 45.100 -0.005 0.000 0.702 51 G HN 0.597 nan 8.290 nan 0.000 0.515 52 R N -1.839 118.659 120.500 -0.004 0.000 2.766 52 R HA 0.563 4.902 4.340 -0.002 0.000 0.270 52 R C -0.683 175.615 176.300 -0.004 0.000 1.035 52 R CA -0.777 55.321 56.100 -0.003 0.000 0.911 52 R CB 0.390 30.688 30.300 -0.002 0.000 1.243 52 R HN 0.091 nan 8.270 nan 0.000 0.460 53 N N 0.302 119.000 118.700 -0.004 0.000 2.415 53 N HA 0.020 4.759 4.740 -0.002 0.000 0.250 53 N C 0.609 176.117 175.510 -0.004 0.000 1.127 53 N CA -0.024 53.023 53.050 -0.005 0.000 0.945 53 N CB 1.065 39.549 38.487 -0.005 0.000 1.196 53 N HN 0.691 nan 8.380 nan 0.000 0.499 54 T N 0.771 115.322 114.554 -0.004 0.000 3.054 54 T HA 0.013 4.361 4.350 -0.002 0.000 0.259 54 T C 0.989 175.689 174.700 -0.001 0.000 1.092 54 T CA 0.169 62.268 62.100 -0.001 0.000 1.121 54 T CB -0.148 68.720 68.868 0.000 0.000 0.912 54 T HN 0.597 nan 8.240 nan 0.000 0.489 55 N N 1.015 119.711 118.700 -0.006 0.000 2.741 55 N HA -0.169 4.570 4.740 -0.002 0.000 0.250 55 N C 0.936 176.441 175.510 -0.008 0.000 1.115 55 N CA 1.510 54.555 53.050 -0.008 0.000 0.724 55 N CB -1.609 36.876 38.487 -0.004 0.000 1.090 55 N HN 1.224 nan 8.380 nan 0.000 0.558 56 G N -3.034 105.761 108.800 -0.008 0.000 2.157 56 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.248 56 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.248 56 G C -0.170 174.743 174.900 0.021 0.000 0.979 56 G CA 0.317 45.415 45.100 -0.003 0.000 0.650 56 G HN 0.940 nan 8.290 nan 0.000 0.529 57 V N 1.598 121.524 119.914 0.020 0.000 2.709 57 V HA 0.808 4.926 4.120 -0.002 0.000 0.308 57 V C 0.392 176.501 176.094 0.025 0.000 1.062 57 V CA -0.405 61.913 62.300 0.029 0.000 0.901 57 V CB 1.967 33.804 31.823 0.023 0.000 1.003 57 V HN 0.782 nan 8.190 nan 0.000 0.425 58 I N 0.691 121.280 120.570 0.032 0.000 3.145 58 I HA 0.893 5.061 4.170 -0.002 0.000 0.313 58 I C 0.225 176.357 176.117 0.026 0.000 1.122 58 I CA -0.639 60.677 61.300 0.026 0.000 0.987 58 I CB 2.534 40.550 38.000 0.027 0.000 1.236 58 I HN 0.661 nan 8.210 nan 0.000 0.453 59 T N -1.061 113.506 114.554 0.021 0.000 2.881 59 T HA 0.306 4.655 4.350 -0.002 0.000 0.278 59 T C 0.767 175.481 174.700 0.024 0.000 0.982 59 T CA -0.442 61.670 62.100 0.019 0.000 0.989 59 T CB 1.723 70.599 68.868 0.014 0.000 1.058 59 T HN 0.900 nan 8.240 nan 0.000 0.529 60 K N 0.070 120.482 120.400 0.020 0.000 2.057 60 K HA -0.165 4.153 4.320 -0.002 0.000 0.207 60 K C 1.517 178.137 176.600 0.033 0.000 1.049 60 K CA 1.818 58.119 56.287 0.023 0.000 0.931 60 K CB -0.356 32.152 32.500 0.014 0.000 0.714 60 K HN 0.604 nan 8.250 nan 0.000 0.440 61 D N 0.764 121.180 120.400 0.026 0.000 2.123 61 D HA -0.156 4.483 4.640 -0.002 0.000 0.196 61 D C 1.697 178.020 176.300 0.039 0.000 0.992 61 D CA 1.261 55.279 54.000 0.030 0.000 0.833 61 D CB -0.049 40.761 40.800 0.018 0.000 0.954 61 D HN 0.381 nan 8.370 nan 0.000 0.455 62 E N 0.338 120.556 120.200 0.031 0.000 2.072 62 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 62 E C 2.111 178.736 176.600 0.043 0.000 0.985 62 E CA 0.924 57.341 56.400 0.028 0.000 0.801 62 E CB -0.046 29.663 29.700 0.015 0.000 0.750 62 E HN 0.200 nan 8.360 nan 0.000 0.452 63 A N 1.471 124.324 122.820 0.055 0.000 1.902 63 A HA -0.255 4.063 4.320 -0.002 0.000 0.217 63 A C 1.918 179.589 177.584 0.146 0.000 1.181 63 A CA 1.571 53.657 52.037 0.081 0.000 0.623 63 A CB -0.422 18.618 19.000 0.066 0.000 0.818 63 A HN 0.169 nan 8.150 nan 0.000 0.443 64 E N -0.619 119.667 120.200 0.144 0.000 2.150 64 E HA -0.179 4.169 4.350 -0.002 0.000 0.193 64 E C 2.069 178.808 176.600 0.233 0.000 0.985 64 E CA 1.197 57.737 56.400 0.232 0.000 0.814 64 E CB -0.101 29.693 29.700 0.157 0.000 0.752 64 E HN 0.668 nan 8.360 nan 0.000 0.466 65 K N 1.103 121.584 120.400 0.136 0.000 2.026 65 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 65 K C 2.137 178.810 176.600 0.122 0.000 1.048 65 K CA 0.941 57.290 56.287 0.102 0.000 0.929 65 K CB -0.042 32.489 32.500 0.052 0.000 0.713 65 K HN 0.069 nan 8.250 nan 0.000 0.439 66 L N 0.277 121.562 121.223 0.103 0.000 2.042 66 L HA -0.193 4.146 4.340 -0.002 0.000 0.210 66 L C 2.485 179.518 176.870 0.271 0.000 1.076 66 L CA 1.046 55.932 54.840 0.078 0.000 0.749 66 L CB -0.548 41.444 42.059 -0.110 0.000 0.893 66 L HN 0.231 nan 8.230 nan 0.000 0.432 67 F N 1.567 121.619 119.950 0.170 0.000 2.102 67 F HA -0.259 4.267 4.527 -0.003 0.000 0.298 67 F C 2.509 178.470 175.800 0.270 0.000 1.105 67 F CA 1.788 59.942 58.000 0.257 0.000 1.239 67 F CB -0.640 38.497 39.000 0.228 0.000 0.991 67 F HN 0.124 nan 8.300 nan 0.000 0.474 68 N N 0.593 119.413 118.700 0.200 0.000 2.104 68 N HA -0.209 4.530 4.740 -0.002 0.000 0.190 68 N C 1.833 177.400 175.510 0.096 0.000 1.024 68 N CA 1.798 54.951 53.050 0.172 0.000 0.853 68 N CB -0.395 38.201 38.487 0.181 0.000 1.008 68 N HN 0.538 nan 8.380 nan 0.000 0.424 69 Q N -0.223 119.644 119.800 0.111 0.000 2.084 69 Q HA -0.126 4.213 4.340 -0.002 0.000 0.202 69 Q C 1.228 177.280 176.000 0.086 0.000 0.978 69 Q CA 1.416 57.270 55.803 0.086 0.000 0.844 69 Q CB -0.076 28.711 28.738 0.082 0.000 0.898 69 Q HN 0.420 nan 8.270 nan 0.000 0.426 70 D N -0.080 120.412 120.400 0.153 0.000 2.117 70 D HA -0.110 4.528 4.640 -0.002 0.000 0.198 70 D C 2.018 178.404 176.300 0.144 0.000 0.982 70 D CA 0.870 54.976 54.000 0.176 0.000 0.828 70 D CB -0.134 40.878 40.800 0.352 0.000 0.967 70 D HN 0.043 nan 8.370 nan 0.000 0.464 71 V N 1.152 121.084 119.914 0.029 0.000 2.295 71 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 71 V C 2.173 178.204 176.094 -0.105 0.000 1.049 71 V CA 1.779 63.982 62.300 -0.161 0.000 1.024 71 V CB -0.469 30.905 31.823 -0.748 0.000 0.648 71 V HN 0.083 nan 8.190 nan 0.000 0.447 72 D N 0.523 120.885 120.400 -0.063 0.000 2.092 72 D HA -0.184 4.455 4.640 -0.002 0.000 0.193 72 D C 2.148 178.435 176.300 -0.023 0.000 0.994 72 D CA 1.893 55.881 54.000 -0.019 0.000 0.828 72 D CB -0.249 40.563 40.800 0.021 0.000 0.963 72 D HN 0.354 nan 8.370 nan 0.000 0.450 73 A N 0.418 123.233 122.820 -0.009 0.000 1.940 73 A HA -0.002 4.317 4.320 -0.002 0.000 0.219 73 A C 2.364 179.923 177.584 -0.041 0.000 1.176 73 A CA 2.419 54.444 52.037 -0.020 0.000 0.631 73 A CB -0.966 18.029 19.000 -0.009 0.000 0.814 73 A HN 0.330 nan 8.150 nan 0.000 0.446 74 A N -0.500 122.302 122.820 -0.030 0.000 1.877 74 A HA -0.023 4.296 4.320 -0.002 0.000 0.216 74 A C 2.245 179.772 177.584 -0.094 0.000 1.186 74 A CA 1.882 53.896 52.037 -0.038 0.000 0.620 74 A CB -0.982 18.044 19.000 0.043 0.000 0.822 74 A HN 0.405 nan 8.150 nan 0.000 0.443 75 V N 0.188 120.038 119.914 -0.107 0.000 2.295 75 V HA -0.284 3.835 4.120 -0.002 0.000 0.246 75 V C 2.625 178.604 176.094 -0.192 0.000 1.049 75 V CA 2.239 64.425 62.300 -0.191 0.000 1.024 75 V CB -0.908 30.843 31.823 -0.119 0.000 0.648 75 V HN 0.529 nan 8.190 nan 0.000 0.447 76 R N 0.283 120.718 120.500 -0.108 0.000 2.103 76 R HA -0.151 4.188 4.340 -0.002 0.000 0.242 76 R C 2.479 178.723 176.300 -0.092 0.000 1.142 76 R CA 1.621 57.672 56.100 -0.082 0.000 0.960 76 R CB -0.958 29.315 30.300 -0.046 0.000 0.858 76 R HN 0.604 nan 8.270 nan 0.000 0.439 77 G N 1.386 110.131 108.800 -0.093 0.000 2.421 77 G HA2 -0.235 3.723 3.960 -0.002 0.000 0.216 77 G HA3 -0.235 3.723 3.960 -0.002 0.000 0.216 77 G C 1.484 176.319 174.900 -0.108 0.000 1.171 77 G CA 0.638 45.687 45.100 -0.085 0.000 0.775 77 G HN 0.160 nan 8.290 nan 0.000 0.543 78 I N 0.572 121.044 120.570 -0.164 0.000 2.151 78 I HA -0.211 3.958 4.170 -0.002 0.000 0.243 78 I C 2.645 178.651 176.117 -0.185 0.000 1.080 78 I CA 0.974 62.148 61.300 -0.210 0.000 1.339 78 I CB -0.183 37.577 38.000 -0.400 0.000 1.039 78 I HN 0.127 nan 8.210 nan 0.000 0.409 79 L N -0.201 120.901 121.223 -0.202 0.000 2.275 79 L HA -0.143 4.196 4.340 -0.002 0.000 0.215 79 L C 2.335 179.171 176.870 -0.057 0.000 1.119 79 L CA 1.009 55.779 54.840 -0.115 0.000 0.790 79 L CB -0.469 41.532 42.059 -0.096 0.000 0.919 79 L HN 0.182 nan 8.230 nan 0.000 0.443 80 R N -0.616 119.848 120.500 -0.060 0.000 2.300 80 R HA 0.057 4.395 4.340 -0.002 0.000 0.199 80 R C 0.572 176.854 176.300 -0.030 0.000 0.920 80 R CA -0.132 55.946 56.100 -0.037 0.000 1.046 80 R CB 0.091 30.369 30.300 -0.037 0.000 0.984 80 R HN 0.157 nan 8.270 nan 0.000 0.493 81 N N 0.558 119.237 118.700 -0.036 0.000 2.426 81 N HA 0.110 4.849 4.740 -0.002 0.000 0.257 81 N C 0.350 175.854 175.510 -0.010 0.000 1.002 81 N CA -0.008 53.028 53.050 -0.024 0.000 0.942 81 N CB 1.713 40.181 38.487 -0.031 0.000 1.112 81 N HN 0.036 nan 8.380 nan 0.000 0.499 82 A N 3.268 126.086 122.820 -0.003 0.000 2.019 82 A HA -0.140 4.179 4.320 -0.002 0.000 0.219 82 A C 2.048 179.639 177.584 0.010 0.000 1.164 82 A CA 1.321 53.360 52.037 0.004 0.000 0.644 82 A CB -0.000 19.002 19.000 0.003 0.000 0.805 82 A HN 0.609 nan 8.150 nan 0.000 0.449 83 K N -0.806 119.599 120.400 0.009 0.000 2.243 83 K HA 0.236 4.555 4.320 -0.002 0.000 0.201 83 K C 1.743 178.357 176.600 0.024 0.000 1.051 83 K CA 1.087 57.383 56.287 0.015 0.000 0.970 83 K CB -0.450 32.059 32.500 0.015 0.000 0.755 83 K HN 0.671 nan 8.250 nan 0.000 0.465 84 L N -0.244 120.991 121.223 0.021 0.000 2.388 84 L HA 0.247 4.585 4.340 -0.002 0.000 0.209 84 L C 2.552 179.464 176.870 0.071 0.000 1.061 84 L CA 0.516 55.378 54.840 0.037 0.000 0.834 84 L CB -0.349 41.713 42.059 0.005 0.000 1.029 84 L HN 0.116 nan 8.230 nan 0.000 0.473 85 K N 1.177 121.604 120.400 0.046 0.000 2.059 85 K HA -0.198 4.121 4.320 -0.002 0.000 0.212 85 K C -0.566 176.108 176.600 0.124 0.000 1.050 85 K CA 1.979 58.314 56.287 0.079 0.000 0.927 85 K CB -0.768 31.757 32.500 0.041 0.000 0.714 85 K HN 0.134 nan 8.250 nan 0.000 0.447 86 P HA -0.141 nan 4.420 nan 0.000 0.215 86 P C 1.411 178.762 177.300 0.085 0.000 1.153 86 P CA 1.093 64.236 63.100 0.070 0.000 0.853 86 P CB 0.040 31.766 31.700 0.042 0.000 0.788 87 V N -1.409 118.562 119.914 0.095 0.000 2.307 87 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 87 V C 2.377 178.558 176.094 0.144 0.000 1.045 87 V CA 1.645 64.004 62.300 0.099 0.000 1.024 87 V CB -1.501 30.370 31.823 0.080 0.000 0.651 87 V HN 0.009 nan 8.190 nan 0.000 0.449 88 Y N 1.631 121.964 120.300 0.055 0.000 2.128 88 Y HA -0.283 4.265 4.550 -0.002 0.000 0.284 88 Y C 2.374 178.308 175.900 0.058 0.000 1.154 88 Y CA 2.200 60.337 58.100 0.062 0.000 1.149 88 Y CB -0.343 38.143 38.460 0.042 0.000 0.976 88 Y HN 0.294 nan 8.280 nan 0.000 0.505 89 D N -0.840 119.653 120.400 0.155 0.000 2.218 89 D HA -0.145 4.494 4.640 -0.002 0.000 0.204 89 D C 2.363 178.666 176.300 0.004 0.000 0.976 89 D CA 1.458 55.496 54.000 0.063 0.000 0.853 89 D CB -0.384 40.481 40.800 0.109 0.000 0.939 89 D HN 0.504 nan 8.370 nan 0.000 0.481 90 S N -0.549 115.167 115.700 0.027 0.000 2.489 90 S HA 0.001 4.470 4.470 -0.002 0.000 0.228 90 S C 1.032 175.660 174.600 0.046 0.000 0.995 90 S CA -0.062 58.160 58.200 0.036 0.000 0.934 90 S CB -0.158 63.071 63.200 0.048 0.000 0.771 90 S HN 0.095 nan 8.310 nan 0.000 0.522 91 L N 3.189 124.414 121.223 0.003 0.000 2.399 91 L HA 0.348 4.687 4.340 -0.002 0.000 0.266 91 L C 0.555 177.383 176.870 -0.070 0.000 1.114 91 L CA -0.909 53.938 54.840 0.012 0.000 0.804 91 L CB 0.487 42.538 42.059 -0.014 0.000 1.146 91 L HN 0.380 nan 8.230 nan 0.000 0.451 92 D N 1.468 121.836 120.400 -0.053 0.000 2.363 92 D HA 0.032 4.671 4.640 -0.002 0.000 0.240 92 D C 0.798 177.007 176.300 -0.151 0.000 1.236 92 D CA -0.083 53.861 54.000 -0.094 0.000 0.927 92 D CB 1.385 42.124 40.800 -0.101 0.000 1.150 92 D HN 0.588 nan 8.370 nan 0.000 0.458 93 A N 1.078 123.827 122.820 -0.120 0.000 1.972 93 A HA -0.106 4.213 4.320 -0.002 0.000 0.219 93 A C 2.337 179.841 177.584 -0.133 0.000 1.169 93 A CA 1.371 53.349 52.037 -0.099 0.000 0.635 93 A CB -0.749 18.240 19.000 -0.017 0.000 0.810 93 A HN 0.453 nan 8.150 nan 0.000 0.446 94 V N -0.132 119.641 119.914 -0.235 0.000 2.323 94 V HA -0.230 3.888 4.120 -0.002 0.000 0.244 94 V C 2.577 178.345 176.094 -0.543 0.000 1.041 94 V CA 2.129 64.123 62.300 -0.510 0.000 1.025 94 V CB -0.783 30.597 31.823 -0.738 0.000 0.656 94 V HN 0.529 nan 8.190 nan 0.000 0.451 95 R N -0.261 119.988 120.500 -0.418 0.000 2.115 95 R HA -0.081 4.258 4.340 -0.002 0.000 0.230 95 R C 2.498 178.658 176.300 -0.233 0.000 1.111 95 R CA 1.036 56.920 56.100 -0.359 0.000 0.976 95 R CB -0.336 29.858 30.300 -0.178 0.000 0.870 95 R HN 0.470 nan 8.270 nan 0.000 0.445 96 R N 0.463 120.844 120.500 -0.199 0.000 2.105 96 R HA -0.137 4.202 4.340 -0.002 0.000 0.239 96 R C 2.317 178.608 176.300 -0.015 0.000 1.135 96 R CA 1.540 57.545 56.100 -0.159 0.000 0.967 96 R CB -0.374 29.707 30.300 -0.364 0.000 0.861 96 R HN 0.217 nan 8.270 nan 0.000 0.442 97 A N 1.049 123.813 122.820 -0.093 0.000 1.933 97 A HA -0.107 4.212 4.320 -0.002 0.000 0.218 97 A C 2.356 179.856 177.584 -0.139 0.000 1.175 97 A CA 1.623 53.639 52.037 -0.035 0.000 0.628 97 A CB -0.581 18.491 19.000 0.121 0.000 0.814 97 A HN 0.408 nan 8.150 nan 0.000 0.444 98 A N -0.091 122.499 122.820 -0.383 0.000 1.902 98 A HA 0.149 4.468 4.320 -0.002 0.000 0.217 98 A C 2.498 179.880 177.584 -0.336 0.000 1.181 98 A CA 2.085 53.756 52.037 -0.611 0.000 0.623 98 A CB -0.989 17.086 19.000 -1.541 0.000 0.818 98 A HN 1.033 nan 8.150 nan 0.000 0.443 99 A N 0.091 122.867 122.820 -0.074 0.000 1.877 99 A HA -0.108 4.211 4.320 -0.002 0.000 0.216 99 A C 2.105 179.754 177.584 0.109 0.000 1.186 99 A CA 1.598 53.778 52.037 0.238 0.000 0.620 99 A CB -0.662 18.563 19.000 0.375 0.000 0.822 99 A HN 0.500 nan 8.150 nan 0.000 0.443 100 I N 0.065 120.692 120.570 0.095 0.000 2.286 100 I HA -0.272 3.897 4.170 -0.002 0.000 0.248 100 I C 2.499 178.651 176.117 0.058 0.000 1.115 100 I CA 1.350 62.685 61.300 0.058 0.000 1.392 100 I CB -0.487 37.533 38.000 0.033 0.000 1.065 100 I HN 0.421 nan 8.210 nan 0.000 0.418 101 N N 1.385 120.097 118.700 0.019 0.000 2.069 101 N HA -0.203 4.535 4.740 -0.002 0.000 0.191 101 N C 1.962 177.531 175.510 0.099 0.000 1.031 101 N CA 1.845 54.924 53.050 0.049 0.000 0.852 101 N CB -0.108 38.400 38.487 0.035 0.000 1.018 101 N HN 0.292 nan 8.380 nan 0.000 0.423 102 M N -0.008 119.593 119.600 0.002 0.000 2.117 102 M HA -0.132 4.347 4.480 -0.002 0.000 0.262 102 M C 2.239 178.471 176.300 -0.113 0.000 1.065 102 M CA 1.114 56.310 55.300 -0.172 0.000 1.114 102 M CB -0.213 32.144 32.600 -0.404 0.000 1.361 102 M HN -0.047 nan 8.290 nan 0.000 0.408 103 V N -0.201 119.691 119.914 -0.038 0.000 2.358 103 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 103 V C 2.117 178.231 176.094 0.033 0.000 1.047 103 V CA 1.706 63.990 62.300 -0.027 0.000 1.035 103 V CB -0.788 31.019 31.823 -0.026 0.000 0.658 103 V HN 0.339 nan 8.190 nan 0.000 0.452 104 F N 0.757 120.683 119.950 -0.039 0.000 2.095 104 F HA -0.277 4.250 4.527 0.000 0.000 0.298 104 F C 2.616 178.428 175.800 0.019 0.000 1.104 104 F CA 2.482 60.481 58.000 -0.001 0.000 1.232 104 F CB -0.178 38.842 39.000 0.033 0.000 0.987 104 F HN 0.134 nan 8.300 nan 0.000 0.475 105 Q N -0.045 119.924 119.800 0.282 0.000 2.083 105 Q HA -0.174 4.165 4.340 -0.002 0.000 0.198 105 Q C 1.915 177.967 176.000 0.086 0.000 0.969 105 Q CA 1.956 57.891 55.803 0.220 0.000 0.838 105 Q CB -0.061 28.833 28.738 0.259 0.000 0.900 105 Q HN 0.638 nan 8.270 nan 0.000 0.436 106 M N -2.709 116.898 119.600 0.012 0.000 2.292 106 M HA 0.417 4.896 4.480 -0.002 0.000 0.286 106 M C 0.600 176.885 176.300 -0.026 0.000 1.002 106 M CA 0.389 55.691 55.300 0.002 0.000 1.029 106 M CB 1.291 33.878 32.600 -0.022 0.000 1.537 106 M HN 0.093 nan 8.290 nan 0.000 0.543 107 G N 1.857 110.623 108.800 -0.057 0.000 2.846 107 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.660 107 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.660 107 G C -0.134 174.735 174.900 -0.052 0.000 1.464 107 G CA 0.091 45.150 45.100 -0.068 0.000 0.891 107 G HN 0.574 nan 8.290 nan 0.000 0.552 108 E N -0.442 119.728 120.200 -0.050 0.000 2.110 108 E HA -0.175 4.174 4.350 -0.002 0.000 0.193 108 E C 2.863 179.456 176.600 -0.011 0.000 0.988 108 E CA 2.005 58.384 56.400 -0.035 0.000 0.804 108 E CB -0.182 29.495 29.700 -0.038 0.000 0.745 108 E HN 0.847 nan 8.360 nan 0.000 0.458 109 T N -1.392 113.156 114.554 -0.010 0.000 2.788 109 T HA -0.090 4.258 4.350 -0.002 0.000 0.268 109 T C 2.066 176.786 174.700 0.035 0.000 1.044 109 T CA 1.242 63.347 62.100 0.008 0.000 1.139 109 T CB -0.542 68.325 68.868 -0.002 0.000 0.867 109 T HN 0.191 nan 8.240 nan 0.000 0.454 110 G N 1.204 110.022 108.800 0.031 0.000 2.448 110 G HA2 -0.065 3.893 3.960 -0.002 0.000 0.219 110 G HA3 -0.065 3.893 3.960 -0.002 0.000 0.219 110 G C 1.544 176.523 174.900 0.132 0.000 1.127 110 G CA 1.087 46.229 45.100 0.069 0.000 0.766 110 G HN 0.902 nan 8.290 nan 0.000 0.552 111 V N -2.462 117.500 119.914 0.081 0.000 3.596 111 V HA 0.635 4.754 4.120 -0.002 0.000 0.289 111 V C 2.360 178.593 176.094 0.233 0.000 1.336 111 V CA 0.698 63.085 62.300 0.145 0.000 1.137 111 V CB 0.030 31.793 31.823 -0.100 0.000 0.966 111 V HN 0.283 nan 8.190 nan 0.000 0.428 112 A N 1.725 124.631 122.820 0.143 0.000 1.940 112 A HA 0.038 4.356 4.320 -0.002 0.000 0.219 112 A C 2.190 179.823 177.584 0.081 0.000 1.176 112 A CA 1.875 53.966 52.037 0.090 0.000 0.631 112 A CB -1.133 17.895 19.000 0.047 0.000 0.814 112 A HN 0.828 nan 8.150 nan 0.000 0.446 113 G N -2.441 106.396 108.800 0.062 0.000 2.848 113 G HA2 0.130 4.089 3.960 -0.002 0.000 0.208 113 G HA3 0.130 4.089 3.960 -0.002 0.000 0.208 113 G C 0.681 175.477 174.900 -0.173 0.000 1.152 113 G CA 0.135 45.186 45.100 -0.081 0.000 0.789 113 G HN 0.422 nan 8.290 nan 0.000 0.531 114 F N 1.167 121.106 119.950 -0.019 0.000 2.693 114 F HA 0.153 4.679 4.527 -0.002 0.000 0.303 114 F C 2.348 178.127 175.800 -0.035 0.000 1.143 114 F CA 0.105 58.088 58.000 -0.029 0.000 1.389 114 F CB -0.084 38.882 39.000 -0.057 0.000 1.060 114 F HN -0.025 nan 8.300 nan 0.000 0.535 115 T N -0.175 114.428 114.554 0.081 0.000 2.649 115 T HA -0.271 4.078 4.350 -0.002 0.000 0.268 115 T C 1.931 176.646 174.700 0.024 0.000 1.036 115 T CA 1.894 64.019 62.100 0.041 0.000 1.157 115 T CB -0.185 68.690 68.868 0.012 0.000 0.861 115 T HN 0.312 nan 8.240 nan 0.000 0.445 116 N N 0.730 119.435 118.700 0.008 0.000 2.216 116 N HA 0.007 4.746 4.740 -0.002 0.000 0.183 116 N C 2.231 177.745 175.510 0.008 0.000 1.017 116 N CA 0.928 53.976 53.050 -0.003 0.000 0.861 116 N CB -0.414 38.061 38.487 -0.019 0.000 0.986 116 N HN 0.309 nan 8.380 nan 0.000 0.428 117 S N 1.640 117.370 115.700 0.049 0.000 2.356 117 S HA -0.001 4.468 4.470 -0.002 0.000 0.223 117 S C 2.198 176.790 174.600 -0.013 0.000 1.032 117 S CA 0.665 58.896 58.200 0.052 0.000 1.005 117 S CB -0.325 62.986 63.200 0.185 0.000 0.867 117 S HN 0.228 nan 8.310 nan 0.000 0.449 118 L N 1.080 122.309 121.223 0.010 0.000 2.042 118 L HA -0.157 4.181 4.340 -0.002 0.000 0.210 118 L C 2.776 179.629 176.870 -0.028 0.000 1.076 118 L CA 1.476 56.305 54.840 -0.019 0.000 0.749 118 L CB -0.452 41.617 42.059 0.017 0.000 0.893 118 L HN 0.271 nan 8.230 nan 0.000 0.432 119 R N 0.218 120.705 120.500 -0.022 0.000 2.073 119 R HA -0.179 4.159 4.340 -0.002 0.000 0.234 119 R C 2.352 178.611 176.300 -0.068 0.000 1.134 119 R CA 1.598 57.675 56.100 -0.037 0.000 0.952 119 R CB -0.170 30.112 30.300 -0.031 0.000 0.850 119 R HN 0.283 nan 8.270 nan 0.000 0.433 120 M N 0.476 120.035 119.600 -0.069 0.000 2.159 120 M HA -0.190 4.289 4.480 -0.002 0.000 0.263 120 M C 2.255 178.458 176.300 -0.161 0.000 1.063 120 M CA 1.561 56.799 55.300 -0.104 0.000 1.110 120 M CB -0.235 32.324 32.600 -0.068 0.000 1.374 120 M HN 0.212 nan 8.290 nan 0.000 0.411 121 L N -0.285 120.874 121.223 -0.106 0.000 2.017 121 L HA -0.239 4.100 4.340 -0.002 0.000 0.208 121 L C 2.661 179.470 176.870 -0.102 0.000 1.073 121 L CA 1.504 56.315 54.840 -0.048 0.000 0.745 121 L CB -0.688 41.349 42.059 -0.037 0.000 0.894 121 L HN 0.346 nan 8.230 nan 0.000 0.432 122 Q N 0.122 119.879 119.800 -0.073 0.000 2.135 122 Q HA -0.256 4.083 4.340 -0.002 0.000 0.204 122 Q C 2.062 177.980 176.000 -0.137 0.000 0.981 122 Q CA 1.607 57.373 55.803 -0.061 0.000 0.856 122 Q CB 0.006 28.724 28.738 -0.032 0.000 0.902 122 Q HN 0.486 nan 8.270 nan 0.000 0.425 123 Q N -0.152 119.531 119.800 -0.195 0.000 2.472 123 Q HA 0.003 4.341 4.340 -0.002 0.000 0.208 123 Q C -0.309 175.444 176.000 -0.411 0.000 0.958 123 Q CA 0.438 56.101 55.803 -0.233 0.000 0.932 123 Q CB 0.356 28.981 28.738 -0.188 0.000 1.007 123 Q HN 0.268 nan 8.270 nan 0.000 0.508 124 K N 0.288 120.264 120.400 -0.707 0.000 3.069 124 K HA -0.203 4.116 4.320 -0.002 0.000 0.267 124 K C -0.671 175.106 176.600 -1.371 0.000 1.082 124 K CA 0.495 55.865 56.287 -1.528 0.000 0.782 124 K CB -1.226 30.721 32.500 -0.920 0.000 1.230 124 K HN 0.249 nan 8.250 nan 0.000 0.488 125 R N 0.322 120.351 120.500 -0.786 0.000 3.235 125 R HA 0.071 4.410 4.340 -0.002 0.000 0.232 125 R C 0.680 176.840 176.300 -0.232 0.000 1.475 125 R CA -0.204 55.645 56.100 -0.419 0.000 1.405 125 R CB -0.185 29.979 30.300 -0.228 0.000 1.266 125 R HN 0.302 nan 8.270 nan 0.000 0.650 126 W N 0.549 121.851 121.300 0.003 0.000 2.381 126 W HA -0.138 4.522 4.660 0.001 0.000 0.301 126 W C 1.289 177.822 176.519 0.022 0.000 1.205 126 W CA 0.251 57.606 57.345 0.017 0.000 1.285 126 W CB 0.082 29.560 29.460 0.030 0.000 1.133 126 W HN 0.383 nan 8.180 nan 0.000 0.521 127 D N 0.349 120.887 120.400 0.231 0.000 2.117 127 D HA -0.148 4.491 4.640 -0.002 0.000 0.198 127 D C 1.757 178.111 176.300 0.089 0.000 0.982 127 D CA 1.471 55.556 54.000 0.141 0.000 0.828 127 D CB -0.410 40.448 40.800 0.098 0.000 0.967 127 D HN 0.127 nan 8.370 nan 0.000 0.464 128 E N 0.745 120.977 120.200 0.052 0.000 2.058 128 E HA -0.113 4.236 4.350 -0.002 0.000 0.194 128 E C 2.048 178.667 176.600 0.031 0.000 0.997 128 E CA 1.284 57.696 56.400 0.020 0.000 0.801 128 E CB -0.340 29.350 29.700 -0.017 0.000 0.746 128 E HN 0.236 nan 8.360 nan 0.000 0.450 129 A N 1.205 124.054 122.820 0.048 0.000 1.892 129 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 129 A C 2.411 180.048 177.584 0.088 0.000 1.188 129 A CA 2.190 54.260 52.037 0.054 0.000 0.631 129 A CB -1.067 17.982 19.000 0.083 0.000 0.822 129 A HN 0.305 nan 8.150 nan 0.000 0.447 130 A N -0.742 122.155 122.820 0.129 0.000 1.902 130 A HA -0.019 4.300 4.320 -0.002 0.000 0.217 130 A C 2.256 179.884 177.584 0.074 0.000 1.181 130 A CA 1.881 54.002 52.037 0.139 0.000 0.623 130 A CB -0.987 18.100 19.000 0.146 0.000 0.818 130 A HN 0.427 nan 8.150 nan 0.000 0.443 131 V N 1.087 121.026 119.914 0.041 0.000 2.295 131 V HA -0.266 3.853 4.120 -0.002 0.000 0.246 131 V C 2.501 178.584 176.094 -0.017 0.000 1.049 131 V CA 2.159 64.454 62.300 -0.008 0.000 1.024 131 V CB -0.916 30.904 31.823 -0.005 0.000 0.648 131 V HN 0.748 nan 8.190 nan 0.000 0.447 132 N N 0.112 118.823 118.700 0.018 0.000 2.188 132 N HA -0.114 4.625 4.740 -0.002 0.000 0.184 132 N C 1.872 177.431 175.510 0.082 0.000 1.018 132 N CA 1.221 54.285 53.050 0.025 0.000 0.858 132 N CB -0.041 38.461 38.487 0.025 0.000 0.989 132 N HN 0.430 nan 8.380 nan 0.000 0.426 133 L N 0.743 122.062 121.223 0.161 0.000 2.131 133 L HA -0.106 4.233 4.340 -0.002 0.000 0.210 133 L C 2.385 179.455 176.870 0.332 0.000 1.092 133 L CA 1.149 56.213 54.840 0.373 0.000 0.759 133 L CB -0.293 42.021 42.059 0.425 0.000 0.903 133 L HN 0.165 nan 8.230 nan 0.000 0.435 134 A N -0.661 122.152 122.820 -0.010 0.000 2.167 134 A HA -0.058 4.260 4.320 -0.002 0.000 0.214 134 A C 1.336 178.736 177.584 -0.307 0.000 1.151 134 A CA 0.440 52.188 52.037 -0.483 0.000 0.735 134 A CB -0.217 18.178 19.000 -1.008 0.000 0.802 134 A HN 0.240 nan 8.150 nan 0.000 0.467 135 K N 1.869 122.217 120.400 -0.087 0.000 2.737 135 K HA 0.189 4.508 4.320 -0.002 0.000 0.251 135 K C -0.497 176.111 176.600 0.014 0.000 1.280 135 K CA 0.247 56.510 56.287 -0.040 0.000 1.219 135 K CB -0.281 32.191 32.500 -0.047 0.000 1.587 135 K HN 0.508 nan 8.250 nan 0.000 0.279 136 S N -1.467 114.304 115.700 0.118 0.000 2.550 136 S HA 0.275 4.744 4.470 -0.002 0.000 0.270 136 S C 0.560 175.310 174.600 0.250 0.000 1.145 136 S CA -1.180 57.121 58.200 0.169 0.000 0.852 136 S CB 2.048 65.470 63.200 0.370 0.000 1.119 136 S HN 0.433 nan 8.310 nan 0.000 0.465 137 R N 0.114 120.738 120.500 0.207 0.000 2.103 137 R HA -0.156 4.183 4.340 -0.002 0.000 0.242 137 R C 1.838 178.325 176.300 0.311 0.000 1.142 137 R CA 2.259 58.485 56.100 0.211 0.000 0.960 137 R CB -0.525 29.874 30.300 0.165 0.000 0.858 137 R HN 0.803 nan 8.270 nan 0.000 0.439 138 W N 0.718 122.154 121.300 0.227 0.000 2.302 138 W HA -0.329 4.330 4.660 -0.001 0.000 0.320 138 W C 1.941 178.600 176.519 0.232 0.000 1.241 138 W CA 2.052 59.547 57.345 0.251 0.000 1.264 138 W CB -1.102 28.580 29.460 0.370 0.000 1.154 138 W HN 0.234 nan 8.180 nan 0.000 0.483 139 Y N 1.606 121.898 120.300 -0.014 0.000 2.181 139 Y HA -0.276 4.273 4.550 -0.002 0.000 0.288 139 Y C 2.171 177.984 175.900 -0.145 0.000 1.146 139 Y CA 2.778 60.714 58.100 -0.274 0.000 1.164 139 Y CB -0.973 37.429 38.460 -0.097 0.000 0.982 139 Y HN 0.041 nan 8.280 nan 0.000 0.515 140 N N -0.661 118.080 118.700 0.068 0.000 2.188 140 N HA -0.158 4.581 4.740 -0.002 0.000 0.184 140 N C 1.636 177.102 175.510 -0.072 0.000 1.018 140 N CA 1.386 54.428 53.050 -0.014 0.000 0.858 140 N CB -0.070 38.469 38.487 0.085 0.000 0.989 140 N HN 0.372 nan 8.380 nan 0.000 0.426 141 Q N -0.563 119.223 119.800 -0.023 0.000 2.204 141 Q HA 0.069 4.408 4.340 -0.002 0.000 0.198 141 Q C 0.464 176.426 176.000 -0.063 0.000 0.946 141 Q CA 1.028 56.823 55.803 -0.015 0.000 0.859 141 Q CB 0.045 28.816 28.738 0.055 0.000 0.946 141 Q HN 0.429 nan 8.270 nan 0.000 0.474 142 T N -1.618 112.859 114.554 -0.127 0.000 3.466 142 T HA 0.281 4.630 4.350 -0.002 0.000 0.297 142 T C -2.230 172.262 174.700 -0.346 0.000 1.640 142 T CA -1.530 60.471 62.100 -0.164 0.000 1.631 142 T CB 1.254 70.094 68.868 -0.046 0.000 0.928 142 T HN -0.091 nan 8.240 nan 0.000 0.688 143 P HA -0.071 nan 4.420 nan 0.000 0.217 143 P C 1.137 178.189 177.300 -0.413 0.000 1.150 143 P CA 0.986 63.720 63.100 -0.610 0.000 0.832 143 P CB 0.246 31.579 31.700 -0.613 0.000 0.787 144 N N 0.034 118.578 118.700 -0.259 0.000 2.120 144 N HA -0.139 4.600 4.740 -0.002 0.000 0.188 144 N C 2.036 177.455 175.510 -0.152 0.000 1.024 144 N CA 0.968 53.912 53.050 -0.177 0.000 0.852 144 N CB -0.832 37.580 38.487 -0.125 0.000 1.003 144 N HN 0.184 nan 8.380 nan 0.000 0.424 145 R N 0.757 121.181 120.500 -0.127 0.000 2.075 145 R HA 0.023 4.361 4.340 -0.002 0.000 0.232 145 R C 1.960 178.223 176.300 -0.061 0.000 1.126 145 R CA 1.277 57.357 56.100 -0.034 0.000 0.963 145 R CB -0.202 30.136 30.300 0.062 0.000 0.858 145 R HN 0.171 nan 8.270 nan 0.000 0.435 146 A N 1.382 124.000 122.820 -0.338 0.000 1.908 146 A HA -0.187 4.132 4.320 -0.002 0.000 0.218 146 A C 2.000 179.464 177.584 -0.201 0.000 1.181 146 A CA 1.651 53.276 52.037 -0.687 0.000 0.627 146 A CB -0.337 17.867 19.000 -1.326 0.000 0.818 146 A HN 0.350 nan 8.150 nan 0.000 0.445 147 K N -0.634 119.690 120.400 -0.127 0.000 2.057 147 K HA -0.136 4.182 4.320 -0.002 0.000 0.207 147 K C 2.328 178.937 176.600 0.016 0.000 1.049 147 K CA 1.526 57.817 56.287 0.006 0.000 0.931 147 K CB -0.194 32.291 32.500 -0.026 0.000 0.714 147 K HN 0.413 nan 8.250 nan 0.000 0.440 148 R N 0.382 120.859 120.500 -0.038 0.000 2.073 148 R HA -0.097 4.242 4.340 -0.002 0.000 0.234 148 R C 2.327 178.708 176.300 0.135 0.000 1.134 148 R CA 1.329 57.382 56.100 -0.078 0.000 0.952 148 R CB -0.450 29.633 30.300 -0.362 0.000 0.850 148 R HN 0.016 nan 8.270 nan 0.000 0.433 149 V N 1.375 121.435 119.914 0.243 0.000 2.358 149 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 149 V C 2.263 178.530 176.094 0.289 0.000 1.047 149 V CA 1.631 64.116 62.300 0.308 0.000 1.035 149 V CB -0.380 31.752 31.823 0.515 0.000 0.658 149 V HN 0.266 nan 8.190 nan 0.000 0.452 150 I N 0.007 120.796 120.570 0.365 0.000 2.226 150 I HA -0.246 3.923 4.170 -0.002 0.000 0.245 150 I C 2.558 178.821 176.117 0.243 0.000 1.100 150 I CA 1.837 63.370 61.300 0.388 0.000 1.374 150 I CB -0.650 37.533 38.000 0.305 0.000 1.057 150 I HN 0.294 nan 8.210 nan 0.000 0.413 151 T N 0.131 114.770 114.554 0.141 0.000 2.759 151 T HA -0.175 4.174 4.350 -0.002 0.000 0.269 151 T C 1.875 176.585 174.700 0.017 0.000 1.042 151 T CA 2.044 64.188 62.100 0.072 0.000 1.140 151 T CB -0.329 68.563 68.868 0.040 0.000 0.864 151 T HN 0.413 nan 8.240 nan 0.000 0.455 152 T N 1.596 116.148 114.554 -0.004 0.000 2.708 152 T HA -0.027 4.321 4.350 -0.002 0.000 0.266 152 T C 1.575 176.120 174.700 -0.258 0.000 1.037 152 T CA 0.965 62.954 62.100 -0.185 0.000 1.146 152 T CB -0.501 68.222 68.868 -0.242 0.000 0.865 152 T HN 0.260 nan 8.240 nan 0.000 0.435 153 F N 1.408 121.296 119.950 -0.104 0.000 2.171 153 F HA 0.036 4.563 4.527 -0.001 0.000 0.300 153 F C 2.570 178.240 175.800 -0.216 0.000 1.090 153 F CA 0.691 58.605 58.000 -0.144 0.000 1.293 153 F CB -0.439 38.583 39.000 0.038 0.000 1.013 153 F HN 0.003 nan 8.300 nan 0.000 0.486 154 R N -0.065 120.498 120.500 0.104 0.000 2.075 154 R HA -0.131 4.208 4.340 -0.002 0.000 0.232 154 R C 2.053 178.273 176.300 -0.134 0.000 1.126 154 R CA 2.016 58.160 56.100 0.073 0.000 0.963 154 R CB -0.324 30.041 30.300 0.110 0.000 0.858 154 R HN 0.408 nan 8.270 nan 0.000 0.435 155 T N -4.613 109.828 114.554 -0.188 0.000 3.015 155 T HA 0.205 4.554 4.350 -0.002 0.000 0.250 155 T C 1.273 175.774 174.700 -0.330 0.000 1.057 155 T CA 0.480 62.455 62.100 -0.209 0.000 1.066 155 T CB 0.642 69.441 68.868 -0.115 0.000 0.959 155 T HN 0.367 nan 8.240 nan 0.000 0.488 156 G N 2.010 110.550 108.800 -0.434 0.000 2.179 156 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.257 156 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.257 156 G C 0.231 174.885 174.900 -0.410 0.000 1.010 156 G CA 0.854 45.669 45.100 -0.474 0.000 0.736 156 G HN 1.251 nan 8.290 nan 0.000 0.513 157 T N -4.603 109.735 114.554 -0.360 0.000 2.910 157 T HA 0.590 4.939 4.350 -0.002 0.000 0.287 157 T C 0.367 174.872 174.700 -0.326 0.000 1.050 157 T CA -0.609 61.318 62.100 -0.289 0.000 1.011 157 T CB 1.401 70.211 68.868 -0.096 0.000 1.195 157 T HN 0.298 nan 8.240 nan 0.000 0.540 158 W N 0.311 121.614 121.300 0.004 0.000 3.305 158 W HA 0.265 4.922 4.660 -0.005 0.000 0.392 158 W C 0.775 177.353 176.519 0.099 0.000 1.121 158 W CA -0.605 56.778 57.345 0.063 0.000 1.909 158 W CB 0.055 29.535 29.460 0.034 0.000 1.065 158 W HN 0.746 nan 8.180 nan 0.000 0.714 159 D N 0.861 121.386 120.400 0.207 0.000 2.158 159 D HA -0.211 4.427 4.640 -0.002 0.000 0.197 159 D C 2.245 178.612 176.300 0.111 0.000 0.995 159 D CA 1.691 55.770 54.000 0.131 0.000 0.846 159 D CB -0.414 40.422 40.800 0.059 0.000 0.941 159 D HN 0.177 nan 8.370 nan 0.000 0.456 160 A N -0.877 122.009 122.820 0.111 0.000 2.172 160 A HA -0.119 4.199 4.320 -0.002 0.000 0.216 160 A C 1.165 178.617 177.584 -0.218 0.000 1.154 160 A CA 0.813 52.812 52.037 -0.064 0.000 0.701 160 A CB -0.450 18.472 19.000 -0.129 0.000 0.789 160 A HN 0.299 nan 8.150 nan 0.000 0.465 161 Y N -0.661 119.717 120.300 0.130 0.000 2.481 161 Y HA 0.262 4.811 4.550 -0.002 0.000 0.247 161 Y C 1.061 176.989 175.900 0.047 0.000 1.151 161 Y CA -0.313 57.845 58.100 0.097 0.000 1.238 161 Y CB 0.372 38.914 38.460 0.137 0.000 1.179 161 Y HN 0.079 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.496 120.400 0.160 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.341 56.287 0.090 0.000 0.838 162 K CB 0.000 32.554 32.500 0.090 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543