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 3ofx_1_G DATA FIRST_RESID 1 DATA SEQUENCE PRRRVIGQRK ILPDPKFGSE LLAKFVNILM VDGKKSTAES IVYSALETLA DATA SEQUENCE QRSGKSELEA FEVALENVRP TVEVKSRRVG GSTYQVPVEV RPVRRNALAM DATA SEQUENCE RWIVEAARKR GDKSMALRLA NELSDAAENK GTAVKKREDV HRMAEANKAF DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.300 177.300 0.001 0.000 1.155 1 P CA 0.000 63.100 63.100 0.000 0.000 0.800 1 P CB 0.000 31.700 31.700 0.000 0.000 0.726 2 R N 1.722 122.222 120.500 0.001 0.000 2.120 2 R HA -0.069 4.271 4.340 -0.000 0.000 0.234 2 R C 2.157 178.457 176.300 0.001 0.000 1.123 2 R CA 2.449 58.550 56.100 0.001 0.000 0.975 2 R CB 0.265 30.566 30.300 0.001 0.000 0.866 2 R HN 0.448 nan 8.270 nan 0.000 0.446 3 R N -2.279 118.222 120.500 0.001 0.000 4.142 3 R HA 0.225 4.565 4.340 -0.000 0.000 0.135 3 R C 0.387 176.688 176.300 0.001 0.000 0.823 3 R CA -0.576 55.524 56.100 0.001 0.000 0.963 3 R CB -0.327 29.974 30.300 0.001 0.000 1.474 3 R HN -0.186 nan 8.270 nan 0.000 0.460 4 R N 3.558 124.059 120.500 0.000 0.000 2.824 4 R HA 0.095 4.435 4.340 -0.000 0.000 0.240 4 R C 0.111 176.411 176.300 0.000 0.000 1.548 4 R CA 0.024 56.124 56.100 0.000 0.000 1.119 4 R CB -0.806 29.494 30.300 0.000 0.000 1.189 4 R HN 0.357 nan 8.270 nan 0.000 0.596 5 V N 2.562 122.477 119.914 0.001 0.000 3.747 5 V HA 0.201 4.321 4.120 -0.000 0.000 0.299 5 V C 1.004 177.098 176.094 0.000 0.000 1.103 5 V CA 0.304 62.604 62.300 0.001 0.000 1.154 5 V CB 0.093 31.917 31.823 0.001 0.000 1.127 5 V HN 0.654 nan 8.190 nan 0.000 0.482 6 I N -1.994 118.576 120.570 -0.000 0.000 3.627 6 I HA 0.910 5.080 4.170 -0.000 0.000 0.303 6 I C 0.636 176.753 176.117 -0.001 0.000 1.209 6 I CA -0.432 60.868 61.300 -0.001 0.000 1.132 6 I CB 0.748 38.747 38.000 -0.001 0.000 1.290 6 I HN 0.869 nan 8.210 nan 0.000 0.437 7 G N -0.058 108.742 108.800 -0.001 0.000 2.683 7 G HA2 0.485 4.445 3.960 -0.000 0.000 0.149 7 G HA3 0.485 4.445 3.960 -0.000 0.000 0.149 7 G C -0.971 173.927 174.900 -0.003 0.000 1.467 7 G CA 0.675 45.774 45.100 -0.001 0.000 0.806 7 G HN 0.942 nan 8.290 nan 0.000 0.709 8 Q N 0.471 120.269 119.800 -0.003 0.000 2.927 8 Q HA 0.109 4.449 4.340 -0.000 0.000 0.217 8 Q C -1.122 174.876 176.000 -0.003 0.000 1.015 8 Q CA -0.780 55.021 55.803 -0.004 0.000 1.037 8 Q CB 0.631 29.366 28.738 -0.006 0.000 2.023 8 Q HN 0.807 nan 8.270 nan 0.000 0.513 9 R N 1.703 122.201 120.500 -0.004 0.000 2.756 9 R HA 0.437 4.777 4.340 -0.000 0.000 0.264 9 R C -0.832 175.466 176.300 -0.002 0.000 1.026 9 R CA -0.061 56.037 56.100 -0.003 0.000 1.121 9 R CB 0.730 31.029 30.300 -0.003 0.000 0.999 9 R HN 0.578 nan 8.270 nan 0.000 0.449 10 K N 2.023 122.422 120.400 -0.001 0.000 2.185 10 K HA 0.519 4.839 4.320 -0.000 0.000 0.240 10 K C -0.272 176.328 176.600 0.001 0.000 0.983 10 K CA -0.930 55.358 56.287 0.000 0.000 0.873 10 K CB 1.598 34.099 32.500 0.001 0.000 1.118 10 K HN 0.672 nan 8.250 nan 0.000 0.441 11 I N -1.240 119.331 120.570 0.002 0.000 2.689 11 I HA 0.374 4.544 4.170 -0.000 0.000 0.299 11 I C -0.530 175.592 176.117 0.008 0.000 1.059 11 I CA -1.471 59.832 61.300 0.004 0.000 1.055 11 I CB 1.228 39.229 38.000 0.002 0.000 1.243 11 I HN 0.170 nan 8.210 nan 0.000 0.425 12 L N 4.058 125.288 121.223 0.011 0.000 2.543 12 L HA 0.178 4.518 4.340 -0.000 0.000 0.285 12 L C -1.702 175.181 176.870 0.023 0.000 1.236 12 L CA -0.800 54.049 54.840 0.016 0.000 0.871 12 L CB -1.215 40.854 42.059 0.018 0.000 1.121 12 L HN 0.547 nan 8.230 nan 0.000 0.501 13 P HA -0.043 nan 4.420 nan 0.000 0.278 13 P C -0.398 176.939 177.300 0.062 0.000 1.270 13 P CA -0.417 62.706 63.100 0.037 0.000 0.800 13 P CB 0.413 32.136 31.700 0.039 0.000 1.142 14 D N 0.377 120.832 120.400 0.091 0.000 2.371 14 D HA 0.034 4.674 4.640 -0.000 0.000 0.256 14 D C -1.225 175.182 176.300 0.179 0.000 1.193 14 D CA -2.058 52.041 54.000 0.165 0.000 0.881 14 D CB 0.208 41.151 40.800 0.237 0.000 1.143 14 D HN 0.110 nan 8.370 nan 0.000 0.473 15 P HA -0.148 nan 4.420 nan 0.000 0.223 15 P C 0.524 177.861 177.300 0.062 0.000 1.144 15 P CA 1.059 64.228 63.100 0.116 0.000 0.783 15 P CB 0.309 32.090 31.700 0.136 0.000 0.771 16 K N -2.854 117.612 120.400 0.109 0.000 2.536 16 K HA 0.251 4.571 4.320 -0.000 0.000 0.203 16 K C 0.253 176.686 176.600 -0.279 0.000 1.063 16 K CA -0.168 56.020 56.287 -0.164 0.000 1.063 16 K CB 0.493 32.670 32.500 -0.537 0.000 0.843 16 K HN -0.120 nan 8.250 nan 0.000 0.521 17 F N -1.892 118.067 119.950 0.016 0.000 2.440 17 F HA 0.213 4.740 4.527 0.000 0.000 0.341 17 F C 1.135 176.935 175.800 -0.000 0.000 0.812 17 F CA 0.312 58.319 58.000 0.011 0.000 1.031 17 F CB 1.565 40.587 39.000 0.036 0.000 0.993 17 F HN 0.072 nan 8.300 nan 0.000 0.667 18 G N 1.177 110.091 108.800 0.191 0.000 2.134 18 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.209 18 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.209 18 G C 0.037 174.983 174.900 0.078 0.000 0.993 18 G CA 0.248 45.407 45.100 0.099 0.000 0.669 18 G HN 0.481 nan 8.290 nan 0.000 0.519 19 S N -0.459 115.290 115.700 0.083 0.000 2.508 19 S HA 0.562 5.032 4.470 -0.000 0.000 0.284 19 S C 1.355 175.948 174.600 -0.012 0.000 1.192 19 S CA 0.075 58.278 58.200 0.005 0.000 1.070 19 S CB 1.341 64.494 63.200 -0.077 0.000 1.004 19 S HN 0.227 nan 8.310 nan 0.000 0.493 20 E N 3.315 123.504 120.200 -0.019 0.000 2.047 20 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 20 E C 1.766 178.346 176.600 -0.033 0.000 0.987 20 E CA 0.867 57.258 56.400 -0.015 0.000 0.799 20 E CB -0.152 29.543 29.700 -0.008 0.000 0.752 20 E HN 0.702 nan 8.360 nan 0.000 0.449 21 L N 0.774 121.957 121.223 -0.068 0.000 1.944 21 L HA -0.240 4.100 4.340 -0.000 0.000 0.218 21 L C 2.772 179.571 176.870 -0.118 0.000 1.075 21 L CA 1.246 56.034 54.840 -0.088 0.000 0.767 21 L CB -0.583 41.386 42.059 -0.151 0.000 0.890 21 L HN 0.216 nan 8.230 nan 0.000 0.434 22 L N -0.685 120.365 121.223 -0.288 0.000 2.129 22 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 22 L C 2.687 179.543 176.870 -0.025 0.000 1.087 22 L CA 1.260 55.945 54.840 -0.258 0.000 0.757 22 L CB -0.313 41.508 42.059 -0.397 0.000 0.896 22 L HN 0.338 nan 8.230 nan 0.000 0.434 23 A N 0.162 122.968 122.820 -0.023 0.000 1.851 23 A HA -0.276 4.044 4.320 -0.000 0.000 0.216 23 A C 2.207 179.798 177.584 0.012 0.000 1.195 23 A CA 2.070 54.110 52.037 0.005 0.000 0.622 23 A CB -0.471 18.537 19.000 0.012 0.000 0.831 23 A HN 0.409 nan 8.150 nan 0.000 0.444 24 K N -1.527 118.889 120.400 0.025 0.000 2.059 24 K HA -0.212 4.108 4.320 -0.000 0.000 0.212 24 K C 1.817 178.469 176.600 0.087 0.000 1.050 24 K CA 1.784 58.096 56.287 0.043 0.000 0.927 24 K CB -0.475 32.055 32.500 0.050 0.000 0.714 24 K HN 0.479 nan 8.250 nan 0.000 0.447 25 F N 2.031 121.963 119.950 -0.030 0.000 2.126 25 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 25 F C 2.077 177.862 175.800 -0.025 0.000 1.096 25 F CA 1.448 59.455 58.000 0.012 0.000 1.255 25 F CB -0.521 38.532 39.000 0.088 0.000 0.997 25 F HN -0.131 nan 8.300 nan 0.000 0.479 26 V N -0.628 119.181 119.914 -0.174 0.000 2.343 26 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 26 V C 2.242 178.201 176.094 -0.225 0.000 1.051 26 V CA 2.151 64.277 62.300 -0.290 0.000 1.036 26 V CB -1.291 30.420 31.823 -0.186 0.000 0.654 26 V HN 0.357 nan 8.190 nan 0.000 0.451 27 N N 1.114 119.737 118.700 -0.128 0.000 2.036 27 N HA -0.149 4.591 4.740 -0.000 0.000 0.195 27 N C 1.961 177.399 175.510 -0.119 0.000 1.037 27 N CA 2.220 55.213 53.050 -0.096 0.000 0.855 27 N CB -0.430 38.025 38.487 -0.053 0.000 1.033 27 N HN 0.442 nan 8.380 nan 0.000 0.423 28 I N 1.351 121.845 120.570 -0.128 0.000 2.236 28 I HA -0.250 3.920 4.170 -0.000 0.000 0.249 28 I C 2.312 178.327 176.117 -0.170 0.000 1.102 28 I CA 1.057 62.283 61.300 -0.123 0.000 1.365 28 I CB -0.724 37.225 38.000 -0.086 0.000 1.051 28 I HN 0.183 nan 8.210 nan 0.000 0.420 29 L N -0.642 120.416 121.223 -0.274 0.000 2.354 29 L HA 0.086 4.426 4.340 -0.000 0.000 0.212 29 L C 1.567 178.339 176.870 -0.162 0.000 1.091 29 L CA 0.143 54.832 54.840 -0.252 0.000 0.828 29 L CB 0.304 42.129 42.059 -0.390 0.000 0.973 29 L HN 0.111 nan 8.230 nan 0.000 0.461 30 M N 0.486 119.997 119.600 -0.148 0.000 2.206 30 M HA 0.127 4.607 4.480 -0.000 0.000 0.288 30 M C -0.598 175.659 176.300 -0.071 0.000 1.126 30 M CA 0.788 56.029 55.300 -0.099 0.000 1.152 30 M CB 0.749 33.300 32.600 -0.082 0.000 1.383 30 M HN 0.041 nan 8.290 nan 0.000 0.437 31 V N 1.891 121.774 119.914 -0.051 0.000 3.177 31 V HA 0.221 4.341 4.120 -0.000 0.000 0.287 31 V C -1.224 174.854 176.094 -0.028 0.000 1.465 31 V CA -0.294 61.984 62.300 -0.038 0.000 1.020 31 V CB 2.006 33.808 31.823 -0.036 0.000 1.152 31 V HN 1.019 nan 8.190 nan 0.000 0.448 32 D N 3.408 123.795 120.400 -0.021 0.000 2.931 32 D HA -0.169 4.471 4.640 -0.000 0.000 0.228 32 D C 1.055 177.346 176.300 -0.015 0.000 1.180 32 D CA 2.622 56.613 54.000 -0.016 0.000 0.784 32 D CB -1.338 39.454 40.800 -0.013 0.000 1.093 32 D HN 2.144 nan 8.370 nan 0.000 0.421 33 G N -0.100 108.688 108.800 -0.019 0.000 2.246 33 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.273 33 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.273 33 G C 0.144 175.035 174.900 -0.016 0.000 1.055 33 G CA 0.442 45.532 45.100 -0.017 0.000 0.851 33 G HN 0.464 nan 8.290 nan 0.000 0.500 34 K N -0.055 120.333 120.400 -0.020 0.000 2.319 34 K HA 0.286 4.606 4.320 -0.000 0.000 0.237 34 K C 1.442 178.029 176.600 -0.021 0.000 1.113 34 K CA -0.439 55.838 56.287 -0.017 0.000 1.072 34 K CB 0.706 33.196 32.500 -0.017 0.000 1.734 34 K HN 0.271 nan 8.250 nan 0.000 0.429 35 K N 0.392 120.783 120.400 -0.015 0.000 2.103 35 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 35 K C 1.584 178.184 176.600 -0.000 0.000 1.052 35 K CA 1.122 57.400 56.287 -0.015 0.000 0.945 35 K CB 0.235 32.731 32.500 -0.006 0.000 0.722 35 K HN 0.239 nan 8.250 nan 0.000 0.443 36 S N 0.114 115.820 115.700 0.009 0.000 2.377 36 S HA -0.223 4.247 4.470 -0.000 0.000 0.224 36 S C 2.091 176.706 174.600 0.025 0.000 1.042 36 S CA 2.318 60.532 58.200 0.024 0.000 1.086 36 S CB -0.699 62.512 63.200 0.019 0.000 0.995 36 S HN 0.672 nan 8.310 nan 0.000 0.428 37 T N 0.585 115.145 114.554 0.009 0.000 2.951 37 T HA 0.153 4.503 4.350 -0.000 0.000 0.268 37 T C 1.802 176.496 174.700 -0.011 0.000 1.073 37 T CA 1.209 63.313 62.100 0.007 0.000 1.134 37 T CB -0.410 68.457 68.868 -0.000 0.000 0.884 37 T HN 0.326 nan 8.240 nan 0.000 0.479 38 A N 3.054 125.853 122.820 -0.034 0.000 1.851 38 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 38 A C 2.363 179.880 177.584 -0.112 0.000 1.195 38 A CA 1.919 53.909 52.037 -0.078 0.000 0.622 38 A CB -0.887 18.058 19.000 -0.092 0.000 0.831 38 A HN 0.848 nan 8.150 nan 0.000 0.444 39 E N -0.042 120.099 120.200 -0.098 0.000 2.160 39 E HA -0.158 4.192 4.350 -0.000 0.000 0.195 39 E C 1.909 178.461 176.600 -0.080 0.000 0.991 39 E CA 1.497 57.779 56.400 -0.196 0.000 0.810 39 E CB -0.532 29.175 29.700 0.013 0.000 0.742 39 E HN 0.463 nan 8.360 nan 0.000 0.466 40 S N 1.025 116.758 115.700 0.054 0.000 2.419 40 S HA -0.048 4.422 4.470 -0.000 0.000 0.233 40 S C 1.914 176.556 174.600 0.070 0.000 1.016 40 S CA 1.075 59.342 58.200 0.111 0.000 0.974 40 S CB -0.188 63.057 63.200 0.075 0.000 0.786 40 S HN 0.333 nan 8.310 nan 0.000 0.492 41 I N 0.326 120.896 120.570 -0.001 0.000 3.645 41 I HA 0.042 4.213 4.170 -0.000 0.000 0.300 41 I C 1.621 177.728 176.117 -0.017 0.000 1.260 41 I CA 0.219 61.517 61.300 -0.003 0.000 1.365 41 I CB -0.106 37.879 38.000 -0.025 0.000 1.077 41 I HN 0.114 nan 8.210 nan 0.000 0.439 42 V N 0.432 120.283 119.914 -0.106 0.000 2.300 42 V HA -0.215 3.905 4.120 -0.000 0.000 0.241 42 V C 2.261 178.343 176.094 -0.019 0.000 1.034 42 V CA 1.668 63.897 62.300 -0.119 0.000 1.021 42 V CB -0.891 30.738 31.823 -0.324 0.000 0.662 42 V HN 0.199 nan 8.190 nan 0.000 0.458 43 Y N 0.817 121.195 120.300 0.130 0.000 2.128 43 Y HA -0.211 4.339 4.550 0.000 0.000 0.284 43 Y C 3.051 179.026 175.900 0.125 0.000 1.154 43 Y CA 1.563 59.756 58.100 0.156 0.000 1.149 43 Y CB -1.288 37.273 38.460 0.169 0.000 0.976 43 Y HN 0.209 nan 8.280 nan 0.000 0.505 44 S N -0.313 115.537 115.700 0.250 0.000 2.420 44 S HA -0.236 4.234 4.470 -0.000 0.000 0.237 44 S C 2.131 176.808 174.600 0.128 0.000 1.023 44 S CA 1.224 59.521 58.200 0.162 0.000 0.991 44 S CB -0.476 62.795 63.200 0.118 0.000 0.792 44 S HN 0.475 nan 8.310 nan 0.000 0.488 45 A N 0.260 123.155 122.820 0.125 0.000 1.956 45 A HA 0.327 4.647 4.320 -0.000 0.000 0.212 45 A C 1.818 179.475 177.584 0.122 0.000 1.188 45 A CA 0.514 52.616 52.037 0.109 0.000 0.675 45 A CB -0.551 18.512 19.000 0.104 0.000 0.845 45 A HN 0.497 nan 8.150 nan 0.000 0.455 46 L N -0.208 121.107 121.223 0.154 0.000 2.622 46 L HA 0.042 4.382 4.340 -0.000 0.000 0.233 46 L C 1.791 178.755 176.870 0.156 0.000 1.156 46 L CA 1.520 56.450 54.840 0.150 0.000 0.866 46 L CB -0.288 41.866 42.059 0.158 0.000 0.980 46 L HN 0.478 nan 8.230 nan 0.000 0.448 47 E N -1.272 119.023 120.200 0.158 0.000 2.065 47 E HA -0.096 4.254 4.350 -0.000 0.000 0.191 47 E C 2.132 178.790 176.600 0.097 0.000 0.960 47 E CA 1.287 57.771 56.400 0.139 0.000 0.824 47 E CB -0.074 29.709 29.700 0.139 0.000 0.793 47 E HN 0.484 nan 8.360 nan 0.000 0.459 48 T N 0.108 114.714 114.554 0.086 0.000 2.946 48 T HA -0.120 4.230 4.350 -0.000 0.000 0.271 48 T C 1.721 176.456 174.700 0.059 0.000 1.104 48 T CA 0.759 62.897 62.100 0.064 0.000 1.114 48 T CB -0.075 68.827 68.868 0.058 0.000 0.867 48 T HN 0.068 nan 8.240 nan 0.000 0.513 49 L N 0.905 122.169 121.223 0.068 0.000 2.162 49 L HA 0.357 4.697 4.340 -0.000 0.000 0.205 49 L C 2.770 179.674 176.870 0.056 0.000 1.086 49 L CA 1.781 56.655 54.840 0.057 0.000 0.778 49 L CB -1.564 40.531 42.059 0.060 0.000 0.928 49 L HN 0.387 nan 8.230 nan 0.000 0.446 50 A N -0.304 122.560 122.820 0.074 0.000 1.858 50 A HA -0.286 4.034 4.320 -0.000 0.000 0.216 50 A C 2.240 179.857 177.584 0.056 0.000 1.190 50 A CA 1.963 54.044 52.037 0.073 0.000 0.617 50 A CB -0.707 18.351 19.000 0.098 0.000 0.827 50 A HN 0.603 nan 8.150 nan 0.000 0.443 51 Q N -0.738 119.094 119.800 0.053 0.000 2.016 51 Q HA -0.168 4.172 4.340 -0.000 0.000 0.200 51 Q C 2.305 178.325 176.000 0.033 0.000 0.978 51 Q CA 1.570 57.397 55.803 0.041 0.000 0.833 51 Q CB -0.194 28.567 28.738 0.039 0.000 0.895 51 Q HN 0.617 nan 8.270 nan 0.000 0.427 52 R N 0.117 120.637 120.500 0.034 0.000 2.303 52 R HA -0.099 4.241 4.340 -0.000 0.000 0.225 52 R C 2.030 178.343 176.300 0.023 0.000 1.114 52 R CA 1.427 57.543 56.100 0.026 0.000 1.007 52 R CB 0.074 30.390 30.300 0.027 0.000 0.861 52 R HN 0.373 nan 8.270 nan 0.000 0.471 53 S N -2.942 112.773 115.700 0.026 0.000 2.564 53 S HA 0.175 4.645 4.470 -0.000 0.000 0.231 53 S C 1.610 176.223 174.600 0.022 0.000 1.067 53 S CA 0.381 58.593 58.200 0.021 0.000 0.908 53 S CB 0.656 63.869 63.200 0.021 0.000 0.809 53 S HN 0.393 nan 8.310 nan 0.000 0.491 54 G N 2.405 111.222 108.800 0.028 0.000 2.322 54 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 54 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 54 G C 0.333 175.249 174.900 0.028 0.000 0.992 54 G CA 0.740 45.856 45.100 0.027 0.000 0.624 54 G HN 0.520 nan 8.290 nan 0.000 0.543 55 K N 1.524 121.939 120.400 0.026 0.000 2.146 55 K HA 0.365 4.685 4.320 -0.000 0.000 0.220 55 K C 1.035 177.655 176.600 0.034 0.000 1.227 55 K CA 0.824 57.127 56.287 0.025 0.000 1.185 55 K CB -0.187 32.324 32.500 0.019 0.000 1.333 55 K HN 0.790 nan 8.250 nan 0.000 0.242 56 S N 0.692 116.415 115.700 0.039 0.000 3.251 56 S HA -0.310 4.160 4.470 -0.000 0.000 0.633 56 S C 0.970 175.610 174.600 0.067 0.000 2.788 56 S CA 1.701 59.932 58.200 0.050 0.000 3.086 56 S CB -0.392 62.837 63.200 0.047 0.000 0.327 56 S HN 0.801 nan 8.310 nan 0.000 1.718 57 E N -0.753 119.498 120.200 0.085 0.000 2.783 57 E HA 0.345 4.695 4.350 -0.000 0.000 0.205 57 E C 1.790 178.440 176.600 0.083 0.000 0.955 57 E CA 0.790 57.256 56.400 0.111 0.000 1.594 57 E CB -0.829 28.980 29.700 0.182 0.000 1.686 57 E HN 0.501 nan 8.360 nan 0.000 0.902 58 L N 1.510 122.787 121.223 0.091 0.000 1.976 58 L HA -0.067 4.273 4.340 -0.000 0.000 0.209 58 L C 2.017 178.902 176.870 0.025 0.000 1.071 58 L CA 2.186 57.049 54.840 0.039 0.000 0.746 58 L CB -0.828 41.272 42.059 0.069 0.000 0.890 58 L HN 0.264 nan 8.230 nan 0.000 0.432 59 E N 0.697 120.925 120.200 0.047 0.000 2.476 59 E HA 0.113 4.463 4.350 -0.000 0.000 0.191 59 E C 1.884 178.515 176.600 0.051 0.000 1.064 59 E CA 0.543 56.974 56.400 0.052 0.000 0.866 59 E CB 0.083 29.805 29.700 0.037 0.000 0.952 59 E HN 0.399 nan 8.360 nan 0.000 0.492 60 A N 1.217 124.071 122.820 0.056 0.000 1.930 60 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 60 A C 1.816 179.421 177.584 0.034 0.000 1.175 60 A CA 0.803 52.865 52.037 0.041 0.000 0.627 60 A CB -0.607 18.422 19.000 0.048 0.000 0.815 60 A HN 0.418 nan 8.150 nan 0.000 0.443 61 F N 0.628 120.509 119.950 -0.116 0.000 2.074 61 F HA -0.085 4.442 4.527 0.000 0.000 0.293 61 F C 2.293 178.001 175.800 -0.153 0.000 1.116 61 F CA 1.991 59.883 58.000 -0.181 0.000 1.212 61 F CB -0.207 38.644 39.000 -0.249 0.000 0.998 61 F HN 0.231 nan 8.300 nan 0.000 0.471 62 E N 0.824 121.156 120.200 0.221 0.000 2.035 62 E HA -0.217 4.133 4.350 -0.000 0.000 0.204 62 E C 2.349 178.929 176.600 -0.032 0.000 1.025 62 E CA 2.113 58.579 56.400 0.111 0.000 0.835 62 E CB -0.940 28.820 29.700 0.100 0.000 0.764 62 E HN 0.303 nan 8.360 nan 0.000 0.457 63 V N 1.456 121.356 119.914 -0.023 0.000 2.252 63 V HA -0.331 3.789 4.120 -0.000 0.000 0.249 63 V C 2.622 178.670 176.094 -0.076 0.000 1.056 63 V CA 2.471 64.749 62.300 -0.037 0.000 1.022 63 V CB -1.097 30.713 31.823 -0.021 0.000 0.641 63 V HN 0.443 nan 8.190 nan 0.000 0.445 64 A N -0.656 122.094 122.820 -0.117 0.000 2.019 64 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 64 A C 2.121 179.589 177.584 -0.194 0.000 1.164 64 A CA 1.922 53.873 52.037 -0.143 0.000 0.644 64 A CB -0.489 18.413 19.000 -0.163 0.000 0.805 64 A HN 0.508 nan 8.150 nan 0.000 0.449 65 L N -0.420 120.628 121.223 -0.293 0.000 2.313 65 L HA 0.048 4.388 4.340 -0.000 0.000 0.214 65 L C 1.892 178.680 176.870 -0.137 0.000 1.119 65 L CA 2.000 56.644 54.840 -0.326 0.000 0.809 65 L CB -0.226 41.505 42.059 -0.546 0.000 0.933 65 L HN 0.523 nan 8.230 nan 0.000 0.449 66 E N -1.184 118.964 120.200 -0.086 0.000 2.481 66 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 66 E C 1.349 177.942 176.600 -0.013 0.000 1.047 66 E CA 0.163 56.544 56.400 -0.030 0.000 0.867 66 E CB 0.116 29.804 29.700 -0.019 0.000 0.858 66 E HN 0.569 nan 8.360 nan 0.000 0.513 67 N N -0.346 118.339 118.700 -0.026 0.000 2.336 67 N HA -0.078 4.662 4.740 -0.000 0.000 0.177 67 N C 1.759 177.289 175.510 0.034 0.000 1.018 67 N CA 0.930 53.977 53.050 -0.006 0.000 0.878 67 N CB 0.395 38.867 38.487 -0.024 0.000 0.997 67 N HN 0.069 nan 8.380 nan 0.000 0.433 68 V N 1.015 120.958 119.914 0.048 0.000 2.379 68 V HA -0.038 4.082 4.120 -0.000 0.000 0.245 68 V C 1.054 177.289 176.094 0.236 0.000 1.044 68 V CA 0.257 62.650 62.300 0.156 0.000 1.036 68 V CB -0.573 31.353 31.823 0.171 0.000 0.664 68 V HN 0.147 nan 8.190 nan 0.000 0.453 69 R N 2.159 122.740 120.500 0.136 0.000 2.839 69 R HA -0.100 4.240 4.340 -0.000 0.000 0.261 69 R C -2.314 174.126 176.300 0.234 0.000 0.824 69 R CA -0.018 56.163 56.100 0.136 0.000 1.091 69 R CB -0.380 29.962 30.300 0.071 0.000 0.908 69 R HN 0.378 nan 8.270 nan 0.000 0.408 70 P HA 0.213 nan 4.420 nan 0.000 0.293 70 P C -0.626 176.789 177.300 0.191 0.000 1.291 70 P CA -0.559 62.712 63.100 0.284 0.000 0.867 70 P CB 2.135 34.030 31.700 0.326 0.000 1.074 71 T N 0.433 115.131 114.554 0.239 0.000 3.044 71 T HA 0.138 4.488 4.350 -0.000 0.000 0.237 71 T C 0.939 175.685 174.700 0.077 0.000 1.001 71 T CA 0.824 63.053 62.100 0.215 0.000 1.160 71 T CB -0.074 69.010 68.868 0.360 0.000 0.889 71 T HN 0.445 nan 8.240 nan 0.000 0.442 72 V N 0.346 120.234 119.914 -0.044 0.000 3.126 72 V HA 0.889 5.009 4.120 -0.000 0.000 0.314 72 V C -0.958 175.060 176.094 -0.127 0.000 1.138 72 V CA -1.178 61.089 62.300 -0.054 0.000 1.034 72 V CB 2.231 34.055 31.823 0.002 0.000 1.075 72 V HN 0.588 nan 8.190 nan 0.000 0.442 73 E N 0.591 120.757 120.200 -0.056 0.000 2.233 73 E HA 0.779 5.129 4.350 -0.000 0.000 0.223 73 E C -1.409 175.174 176.600 -0.029 0.000 1.048 73 E CA -0.832 55.540 56.400 -0.046 0.000 0.883 73 E CB 2.069 31.771 29.700 0.003 0.000 1.925 73 E HN 1.274 nan 8.360 nan 0.000 0.460 74 V N -1.822 118.079 119.914 -0.022 0.000 2.876 74 V HA 0.704 4.824 4.120 -0.000 0.000 0.312 74 V C -0.938 175.145 176.094 -0.018 0.000 1.085 74 V CA -0.930 61.353 62.300 -0.029 0.000 0.945 74 V CB 1.659 33.450 31.823 -0.053 0.000 1.017 74 V HN 0.750 nan 8.190 nan 0.000 0.428 75 K N 2.379 122.768 120.400 -0.018 0.000 2.483 75 K HA 0.529 4.849 4.320 -0.000 0.000 0.256 75 K C -0.271 176.319 176.600 -0.017 0.000 0.961 75 K CA -0.268 56.014 56.287 -0.008 0.000 0.873 75 K CB 1.581 34.084 32.500 0.005 0.000 1.107 75 K HN 0.904 nan 8.250 nan 0.000 0.432 76 S N 3.727 119.416 115.700 -0.018 0.000 2.544 76 S HA 0.051 4.521 4.470 -0.000 0.000 0.290 76 S C 0.948 175.548 174.600 0.000 0.000 1.276 76 S CA -0.383 57.805 58.200 -0.020 0.000 1.075 76 S CB 0.890 64.081 63.200 -0.015 0.000 0.849 76 S HN 0.589 nan 8.310 nan 0.000 0.494 77 R N 1.711 122.218 120.500 0.012 0.000 2.072 77 R HA 0.206 4.546 4.340 -0.000 0.000 0.214 77 R C 0.072 176.391 176.300 0.031 0.000 1.168 77 R CA 0.190 56.312 56.100 0.038 0.000 1.020 77 R CB -0.216 30.137 30.300 0.088 0.000 0.914 77 R HN 0.518 nan 8.270 nan 0.000 0.449 78 R N 1.171 121.697 120.500 0.043 0.000 3.127 78 R HA -0.122 4.218 4.340 -0.000 0.000 0.247 78 R C 0.916 177.217 176.300 0.002 0.000 0.896 78 R CA 0.280 56.397 56.100 0.029 0.000 0.624 78 R CB -2.234 28.075 30.300 0.016 0.000 1.154 78 R HN 0.121 nan 8.270 nan 0.000 0.474 79 V N -0.528 119.371 119.914 -0.025 0.000 2.278 79 V HA 0.018 4.138 4.120 -0.000 0.000 0.231 79 V C 1.586 177.630 176.094 -0.082 0.000 1.048 79 V CA 1.950 64.202 62.300 -0.080 0.000 1.015 79 V CB -0.100 31.615 31.823 -0.181 0.000 0.652 79 V HN 0.608 nan 8.190 nan 0.000 0.466 80 G N -1.404 107.321 108.800 -0.125 0.000 2.938 80 G HA2 0.492 4.452 3.960 -0.000 0.000 0.308 80 G HA3 0.492 4.452 3.960 -0.000 0.000 0.308 80 G C 0.781 175.654 174.900 -0.044 0.000 1.422 80 G CA 0.326 45.377 45.100 -0.082 0.000 1.071 80 G HN 1.050 nan 8.290 nan 0.000 0.530 81 G N 1.190 109.983 108.800 -0.012 0.000 2.205 81 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.269 81 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.269 81 G C 0.559 175.486 174.900 0.046 0.000 0.977 81 G CA 0.824 45.933 45.100 0.014 0.000 0.652 81 G HN 1.231 nan 8.290 nan 0.000 0.539 82 S N -1.330 114.408 115.700 0.063 0.000 2.536 82 S HA 0.604 5.074 4.470 -0.000 0.000 0.287 82 S C 0.827 175.522 174.600 0.159 0.000 1.101 82 S CA 0.180 58.476 58.200 0.159 0.000 0.950 82 S CB 2.006 65.421 63.200 0.359 0.000 1.056 82 S HN 0.183 nan 8.310 nan 0.000 0.481 83 T N 1.256 115.888 114.554 0.129 0.000 2.995 83 T HA -0.019 4.331 4.350 -0.000 0.000 0.269 83 T C 0.091 174.859 174.700 0.113 0.000 1.091 83 T CA 0.706 62.853 62.100 0.078 0.000 1.128 83 T CB -0.601 68.275 68.868 0.014 0.000 0.891 83 T HN 0.673 nan 8.240 nan 0.000 0.492 84 Y N 1.790 122.047 120.300 -0.071 0.000 2.968 84 Y HA -0.256 4.294 4.550 -0.000 0.000 0.215 84 Y C 0.818 176.535 175.900 -0.305 0.000 1.150 84 Y CA -0.003 58.029 58.100 -0.112 0.000 1.044 84 Y CB -1.469 37.054 38.460 0.105 0.000 1.216 84 Y HN 0.419 nan 8.280 nan 0.000 0.537 85 Q N -0.060 119.552 119.800 -0.313 0.000 2.307 85 Q HA 0.435 4.775 4.340 -0.000 0.000 0.261 85 Q C -0.733 175.065 176.000 -0.337 0.000 1.051 85 Q CA -0.459 55.203 55.803 -0.236 0.000 0.911 85 Q CB 1.026 29.666 28.738 -0.164 0.000 1.227 85 Q HN 0.222 nan 8.270 nan 0.000 0.418 86 V N 7.132 126.955 119.914 -0.152 0.000 2.509 86 V HA 0.373 4.493 4.120 -0.000 0.000 0.284 86 V C -1.841 174.236 176.094 -0.027 0.000 1.047 86 V CA -1.897 60.367 62.300 -0.060 0.000 0.952 86 V CB 1.380 33.256 31.823 0.088 0.000 0.988 86 V HN 0.875 nan 8.190 nan 0.000 0.469 87 P HA 0.205 nan 4.420 nan 0.000 0.276 87 P C -0.816 176.499 177.300 0.024 0.000 1.235 87 P CA 0.247 63.349 63.100 0.004 0.000 0.772 87 P CB 1.826 33.539 31.700 0.022 0.000 0.871 88 V N 3.029 122.951 119.914 0.014 0.000 3.001 88 V HA 0.350 4.470 4.120 -0.000 0.000 0.314 88 V C -0.810 175.294 176.094 0.017 0.000 1.099 88 V CA -0.935 61.378 62.300 0.021 0.000 0.989 88 V CB 2.307 34.141 31.823 0.019 0.000 1.040 88 V HN 0.336 nan 8.190 nan 0.000 0.434 89 E N 3.160 123.374 120.200 0.023 0.000 2.105 89 E HA 0.352 4.702 4.350 -0.000 0.000 0.285 89 E C -0.296 176.317 176.600 0.020 0.000 1.055 89 E CA -0.030 56.385 56.400 0.025 0.000 0.843 89 E CB 1.411 31.130 29.700 0.031 0.000 1.067 89 E HN 0.566 nan 8.360 nan 0.000 0.398 90 V N 4.258 124.184 119.914 0.019 0.000 2.901 90 V HA 0.004 4.124 4.120 -0.000 0.000 0.307 90 V C 0.253 176.356 176.094 0.016 0.000 1.084 90 V CA 0.162 62.471 62.300 0.015 0.000 1.184 90 V CB 0.472 32.305 31.823 0.018 0.000 0.941 90 V HN 0.632 nan 8.190 nan 0.000 0.493 91 R N 5.383 125.887 120.500 0.007 0.000 2.500 91 R HA 0.363 4.703 4.340 -0.000 0.000 0.277 91 R C -2.352 173.951 176.300 0.005 0.000 1.026 91 R CA -1.809 54.296 56.100 0.007 0.000 1.058 91 R CB 0.616 30.918 30.300 0.004 0.000 1.078 91 R HN 0.534 nan 8.270 nan 0.000 0.509 92 P HA 0.009 nan 4.420 nan 0.000 0.235 92 P C 0.009 177.310 177.300 0.003 0.000 1.765 92 P CA 0.406 63.511 63.100 0.009 0.000 1.034 92 P CB 0.100 31.807 31.700 0.012 0.000 1.984 93 V N -1.738 118.173 119.914 -0.005 0.000 3.304 93 V HA 0.044 4.164 4.120 -0.000 0.000 0.254 93 V C 1.850 177.931 176.094 -0.022 0.000 1.811 93 V CA 0.041 62.335 62.300 -0.009 0.000 1.006 93 V CB -0.760 31.059 31.823 -0.006 0.000 0.948 93 V HN 0.233 nan 8.190 nan 0.000 0.346 94 R N 1.144 121.626 120.500 -0.030 0.000 2.156 94 R HA 0.227 4.567 4.340 -0.000 0.000 0.207 94 R C 2.234 178.483 176.300 -0.086 0.000 1.040 94 R CA 0.939 57.006 56.100 -0.056 0.000 1.013 94 R CB -0.007 30.265 30.300 -0.047 0.000 0.931 94 R HN 0.524 nan 8.270 nan 0.000 0.465 95 R N 1.613 122.080 120.500 -0.056 0.000 2.222 95 R HA -0.275 4.065 4.340 -0.000 0.000 0.235 95 R C 1.956 178.195 176.300 -0.101 0.000 1.112 95 R CA 2.853 58.920 56.100 -0.056 0.000 0.897 95 R CB -0.607 29.689 30.300 -0.007 0.000 0.882 95 R HN 0.455 nan 8.270 nan 0.000 0.429 96 N N 0.715 119.380 118.700 -0.058 0.000 2.036 96 N HA -0.288 4.452 4.740 -0.000 0.000 0.199 96 N C 1.688 177.136 175.510 -0.103 0.000 1.036 96 N CA 2.148 55.166 53.050 -0.053 0.000 0.870 96 N CB -1.209 37.280 38.487 0.003 0.000 1.055 96 N HN 0.457 nan 8.380 nan 0.000 0.436 97 A N 1.761 124.521 122.820 -0.100 0.000 1.870 97 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 97 A C 2.660 180.084 177.584 -0.267 0.000 1.224 97 A CA 2.038 54.003 52.037 -0.120 0.000 0.650 97 A CB -1.261 17.677 19.000 -0.102 0.000 0.836 97 A HN 0.330 nan 8.150 nan 0.000 0.454 98 L N -1.003 119.954 121.223 -0.442 0.000 1.978 98 L HA -0.333 4.007 4.340 -0.000 0.000 0.218 98 L C 3.151 179.320 176.870 -1.168 0.000 1.075 98 L CA 1.655 55.922 54.840 -0.954 0.000 0.767 98 L CB -0.641 40.718 42.059 -1.167 0.000 0.890 98 L HN 0.517 nan 8.230 nan 0.000 0.434 99 A N -0.402 121.980 122.820 -0.731 0.000 1.903 99 A HA -0.298 4.022 4.320 -0.000 0.000 0.219 99 A C 2.264 179.768 177.584 -0.134 0.000 1.191 99 A CA 2.404 54.290 52.037 -0.252 0.000 0.638 99 A CB -0.578 18.370 19.000 -0.087 0.000 0.823 99 A HN 0.446 nan 8.150 nan 0.000 0.451 100 M N -1.599 117.926 119.600 -0.124 0.000 2.086 100 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 100 M C 2.449 178.809 176.300 0.100 0.000 1.067 100 M CA 2.115 57.452 55.300 0.063 0.000 1.116 100 M CB -0.502 32.227 32.600 0.214 0.000 1.348 100 M HN 0.532 nan 8.290 nan 0.000 0.407 101 R N 0.240 120.690 120.500 -0.083 0.000 2.070 101 R HA -0.175 4.165 4.340 -0.000 0.000 0.233 101 R C 2.122 178.452 176.300 0.051 0.000 1.137 101 R CA 1.976 58.032 56.100 -0.073 0.000 0.945 101 R CB -0.204 29.974 30.300 -0.202 0.000 0.845 101 R HN 0.395 nan 8.270 nan 0.000 0.430 102 W N 0.953 122.273 121.300 0.034 0.000 2.318 102 W HA -0.177 4.483 4.660 -0.000 0.000 0.313 102 W C 2.085 178.619 176.519 0.025 0.000 1.221 102 W CA 0.636 57.992 57.345 0.018 0.000 1.266 102 W CB -1.000 28.463 29.460 0.004 0.000 1.150 102 W HN 0.192 nan 8.180 nan 0.000 0.496 103 I N -0.209 120.510 120.570 0.249 0.000 2.127 103 I HA -0.327 3.843 4.170 -0.000 0.000 0.241 103 I C 2.250 178.472 176.117 0.176 0.000 1.075 103 I CA 1.532 62.929 61.300 0.161 0.000 1.334 103 I CB -1.117 36.929 38.000 0.077 0.000 1.040 103 I HN -0.244 nan 8.210 nan 0.000 0.405 104 V N 0.704 120.740 119.914 0.203 0.000 2.358 104 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 104 V C 2.473 178.616 176.094 0.080 0.000 1.047 104 V CA 2.016 64.392 62.300 0.127 0.000 1.035 104 V CB -0.657 31.188 31.823 0.037 0.000 0.658 104 V HN 0.522 nan 8.190 nan 0.000 0.452 105 E N 0.343 120.603 120.200 0.101 0.000 2.427 105 E HA -0.065 4.285 4.350 -0.000 0.000 0.196 105 E C 1.877 178.530 176.600 0.088 0.000 1.028 105 E CA 1.050 57.504 56.400 0.089 0.000 0.864 105 E CB 0.201 29.970 29.700 0.116 0.000 0.813 105 E HN 0.545 nan 8.360 nan 0.000 0.514 106 A N 0.776 123.656 122.820 0.100 0.000 1.956 106 A HA 0.337 4.657 4.320 -0.000 0.000 0.212 106 A C 2.321 179.935 177.584 0.051 0.000 1.188 106 A CA 0.835 52.914 52.037 0.070 0.000 0.675 106 A CB -0.248 18.797 19.000 0.074 0.000 0.845 106 A HN 0.306 nan 8.150 nan 0.000 0.455 107 A N 0.267 123.123 122.820 0.059 0.000 1.902 107 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 107 A C 2.119 179.723 177.584 0.033 0.000 1.181 107 A CA 2.008 54.073 52.037 0.047 0.000 0.623 107 A CB -0.457 18.579 19.000 0.060 0.000 0.818 107 A HN 0.390 nan 8.150 nan 0.000 0.443 108 R N 0.387 120.906 120.500 0.032 0.000 2.117 108 R HA -0.117 4.223 4.340 -0.000 0.000 0.243 108 R C 1.096 177.407 176.300 0.018 0.000 1.143 108 R CA 1.775 57.886 56.100 0.020 0.000 0.968 108 R CB -0.195 30.116 30.300 0.018 0.000 0.863 108 R HN 0.345 nan 8.270 nan 0.000 0.444 109 K N 0.621 121.035 120.400 0.023 0.000 2.437 109 K HA 0.056 4.376 4.320 -0.000 0.000 0.198 109 K C 0.235 176.843 176.600 0.014 0.000 1.024 109 K CA -0.056 56.241 56.287 0.017 0.000 1.148 109 K CB 0.162 32.672 32.500 0.017 0.000 0.860 109 K HN 0.196 nan 8.250 nan 0.000 0.515 110 R N 0.110 120.620 120.500 0.016 0.000 2.459 110 R HA 0.271 4.611 4.340 -0.000 0.000 0.281 110 R C 0.069 176.376 176.300 0.011 0.000 1.050 110 R CA -0.094 56.014 56.100 0.014 0.000 1.055 110 R CB 0.837 31.147 30.300 0.018 0.000 1.045 110 R HN 0.018 nan 8.270 nan 0.000 0.495 111 G N 2.914 111.720 108.800 0.009 0.000 4.232 111 G HA2 0.140 4.100 3.960 -0.000 0.000 0.304 111 G HA3 0.140 4.100 3.960 -0.000 0.000 0.304 111 G C -0.859 174.047 174.900 0.009 0.000 1.295 111 G CA -0.494 44.611 45.100 0.008 0.000 1.398 111 G HN 0.663 nan 8.290 nan 0.000 0.571 112 D N 0.303 120.710 120.400 0.011 0.000 2.976 112 D HA 0.375 5.015 4.640 -0.000 0.000 0.239 112 D C 1.316 177.623 176.300 0.012 0.000 1.198 112 D CA -0.130 53.877 54.000 0.012 0.000 1.171 112 D CB 0.656 41.465 40.800 0.015 0.000 1.012 112 D HN -0.013 nan 8.370 nan 0.000 0.318 113 K N -0.287 120.121 120.400 0.013 0.000 2.639 113 K HA 0.230 4.550 4.320 -0.000 0.000 0.242 113 K C 0.551 177.159 176.600 0.013 0.000 1.386 113 K CA -0.154 56.140 56.287 0.013 0.000 0.780 113 K CB -0.871 31.637 32.500 0.013 0.000 1.790 113 K HN 0.178 nan 8.250 nan 0.000 0.369 114 S N 0.903 116.613 115.700 0.016 0.000 2.592 114 S HA 0.118 4.588 4.470 -0.000 0.000 0.271 114 S C 1.200 175.811 174.600 0.018 0.000 1.326 114 S CA -0.294 57.916 58.200 0.017 0.000 1.024 114 S CB 0.613 63.826 63.200 0.022 0.000 0.921 114 S HN 0.277 nan 8.310 nan 0.000 0.527 115 M N 4.935 124.544 119.600 0.014 0.000 2.159 115 M HA 0.071 4.551 4.480 -0.000 0.000 0.263 115 M C 1.848 178.163 176.300 0.024 0.000 1.063 115 M CA 2.220 57.528 55.300 0.013 0.000 1.110 115 M CB -1.413 31.186 32.600 -0.001 0.000 1.374 115 M HN 0.810 nan 8.290 nan 0.000 0.411 116 A N 0.717 123.554 122.820 0.028 0.000 1.849 116 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 116 A C 2.147 179.760 177.584 0.048 0.000 1.202 116 A CA 2.354 54.417 52.037 0.044 0.000 0.629 116 A CB -1.403 17.626 19.000 0.048 0.000 0.834 116 A HN 0.629 nan 8.150 nan 0.000 0.447 117 L N -1.360 119.887 121.223 0.039 0.000 2.013 117 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 117 L C 2.794 179.684 176.870 0.035 0.000 1.073 117 L CA 2.083 56.945 54.840 0.036 0.000 0.753 117 L CB -0.788 41.289 42.059 0.029 0.000 0.890 117 L HN 0.335 nan 8.230 nan 0.000 0.432 118 R N 0.040 120.559 120.500 0.032 0.000 2.120 118 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 118 R C 2.357 178.682 176.300 0.040 0.000 1.123 118 R CA 1.077 57.195 56.100 0.030 0.000 0.975 118 R CB -0.325 29.990 30.300 0.024 0.000 0.866 118 R HN 0.343 nan 8.270 nan 0.000 0.446 119 L N 0.177 121.432 121.223 0.052 0.000 2.023 119 L HA -0.085 4.255 4.340 -0.000 0.000 0.205 119 L C 2.356 179.269 176.870 0.072 0.000 1.073 119 L CA 1.384 56.272 54.840 0.079 0.000 0.745 119 L CB -0.413 41.710 42.059 0.107 0.000 0.900 119 L HN 0.233 nan 8.230 nan 0.000 0.435 120 A N -0.071 122.788 122.820 0.064 0.000 1.940 120 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 120 A C 1.916 179.519 177.584 0.032 0.000 1.176 120 A CA 2.142 54.210 52.037 0.051 0.000 0.631 120 A CB -0.929 18.103 19.000 0.053 0.000 0.814 120 A HN 0.666 nan 8.150 nan 0.000 0.446 121 N N -0.933 117.785 118.700 0.030 0.000 2.381 121 N HA -0.102 4.638 4.740 -0.000 0.000 0.182 121 N C 1.377 176.896 175.510 0.015 0.000 1.025 121 N CA 0.834 53.896 53.050 0.020 0.000 0.888 121 N CB 0.002 38.501 38.487 0.019 0.000 0.965 121 N HN 0.489 nan 8.380 nan 0.000 0.438 122 E N 0.739 120.953 120.200 0.022 0.000 2.166 122 E HA 0.003 4.353 4.350 -0.000 0.000 0.192 122 E C 2.057 178.656 176.600 -0.003 0.000 0.967 122 E CA -0.023 56.388 56.400 0.018 0.000 0.840 122 E CB 0.004 29.726 29.700 0.037 0.000 0.795 122 E HN 0.186 nan 8.360 nan 0.000 0.470 123 L N 1.119 122.339 121.223 -0.006 0.000 1.955 123 L HA -0.142 4.198 4.340 -0.000 0.000 0.213 123 L C 2.450 179.288 176.870 -0.053 0.000 1.072 123 L CA 1.793 56.600 54.840 -0.055 0.000 0.755 123 L CB -1.275 40.761 42.059 -0.038 0.000 0.888 123 L HN 0.084 nan 8.230 nan 0.000 0.432 124 S N -1.087 114.599 115.700 -0.022 0.000 2.447 124 S HA -0.180 4.290 4.470 -0.000 0.000 0.233 124 S C 1.630 176.219 174.600 -0.017 0.000 1.006 124 S CA 1.216 59.406 58.200 -0.017 0.000 0.957 124 S CB -0.229 62.970 63.200 -0.000 0.000 0.773 124 S HN 0.463 nan 8.310 nan 0.000 0.507 125 D N 0.580 120.971 120.400 -0.014 0.000 2.312 125 D HA 0.170 4.810 4.640 -0.000 0.000 0.211 125 D C 1.762 178.051 176.300 -0.019 0.000 0.964 125 D CA 0.896 54.889 54.000 -0.012 0.000 0.877 125 D CB -0.131 40.666 40.800 -0.005 0.000 0.924 125 D HN 0.480 nan 8.370 nan 0.000 0.515 126 A N 0.132 122.933 122.820 -0.032 0.000 1.984 126 A HA 0.271 4.591 4.320 -0.000 0.000 0.214 126 A C 2.285 179.844 177.584 -0.043 0.000 1.173 126 A CA 1.183 53.197 52.037 -0.039 0.000 0.673 126 A CB -0.457 18.506 19.000 -0.061 0.000 0.830 126 A HN 0.195 nan 8.150 nan 0.000 0.453 127 A N 1.306 124.099 122.820 -0.045 0.000 1.903 127 A HA -0.209 4.111 4.320 -0.000 0.000 0.219 127 A C 1.558 179.126 177.584 -0.026 0.000 1.191 127 A CA 1.659 53.674 52.037 -0.038 0.000 0.638 127 A CB -0.614 18.369 19.000 -0.030 0.000 0.823 127 A HN 0.732 nan 8.150 nan 0.000 0.451 128 E N 1.402 121.589 120.200 -0.021 0.000 2.411 128 E HA 0.098 4.448 4.350 -0.000 0.000 0.228 128 E C -0.631 175.958 176.600 -0.018 0.000 1.169 128 E CA -0.404 55.986 56.400 -0.017 0.000 1.421 128 E CB -0.764 28.928 29.700 -0.013 0.000 1.333 128 E HN 0.618 nan 8.360 nan 0.000 0.434 129 N N 3.075 121.762 118.700 -0.021 0.000 2.998 129 N HA -0.284 4.456 4.740 -0.000 0.000 0.310 129 N C -0.143 175.355 175.510 -0.020 0.000 1.111 129 N CA 1.323 54.361 53.050 -0.020 0.000 0.815 129 N CB -0.361 38.114 38.487 -0.020 0.000 0.986 129 N HN 0.742 nan 8.380 nan 0.000 0.616 130 K N -0.662 119.727 120.400 -0.018 0.000 2.646 130 K HA 0.240 4.560 4.320 -0.000 0.000 0.177 130 K C 0.483 177.073 176.600 -0.017 0.000 1.222 130 K CA -0.320 55.956 56.287 -0.018 0.000 1.138 130 K CB 0.012 32.503 32.500 -0.016 0.000 0.955 130 K HN 0.295 nan 8.250 nan 0.000 0.524 131 G N 0.485 109.275 108.800 -0.016 0.000 2.543 131 G HA2 0.224 4.184 3.960 -0.000 0.000 0.267 131 G HA3 0.224 4.184 3.960 -0.000 0.000 0.267 131 G C 0.477 175.365 174.900 -0.020 0.000 1.406 131 G CA -0.181 44.911 45.100 -0.013 0.000 1.048 131 G HN 0.010 nan 8.290 nan 0.000 0.548 132 T N 0.547 115.092 114.554 -0.014 0.000 2.851 132 T HA 0.053 4.403 4.350 -0.000 0.000 0.262 132 T C 2.723 177.395 174.700 -0.046 0.000 1.043 132 T CA 1.530 63.613 62.100 -0.028 0.000 1.140 132 T CB -0.311 68.549 68.868 -0.012 0.000 0.872 132 T HN 0.539 nan 8.240 nan 0.000 0.446 133 A N 2.005 124.822 122.820 -0.005 0.000 1.855 133 A HA -0.033 4.287 4.320 -0.000 0.000 0.215 133 A C 2.656 180.224 177.584 -0.025 0.000 1.191 133 A CA 1.707 53.758 52.037 0.022 0.000 0.613 133 A CB -1.202 17.877 19.000 0.131 0.000 0.829 133 A HN 0.474 nan 8.150 nan 0.000 0.442 134 V N -1.336 118.574 119.914 -0.007 0.000 2.568 134 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 134 V C 2.143 178.202 176.094 -0.058 0.000 1.072 134 V CA 2.804 65.095 62.300 -0.014 0.000 1.084 134 V CB -0.882 30.933 31.823 -0.013 0.000 0.676 134 V HN 0.470 nan 8.190 nan 0.000 0.469 135 K N 1.160 121.510 120.400 -0.083 0.000 2.217 135 K HA -0.070 4.250 4.320 -0.000 0.000 0.202 135 K C 2.065 178.559 176.600 -0.177 0.000 1.051 135 K CA 1.469 57.695 56.287 -0.102 0.000 0.952 135 K CB -0.360 32.089 32.500 -0.086 0.000 0.736 135 K HN 0.453 nan 8.250 nan 0.000 0.453 136 K N 0.842 121.065 120.400 -0.296 0.000 2.209 136 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 136 K C 1.982 178.288 176.600 -0.489 0.000 1.048 136 K CA 1.241 57.204 56.287 -0.541 0.000 0.940 136 K CB -0.139 31.715 32.500 -1.076 0.000 0.729 136 K HN 0.143 nan 8.250 nan 0.000 0.451 137 R N 0.394 120.724 120.500 -0.284 0.000 2.115 137 R HA -0.060 4.279 4.340 -0.000 0.000 0.230 137 R C 0.299 176.632 176.300 0.056 0.000 1.111 137 R CA 1.251 57.333 56.100 -0.030 0.000 0.976 137 R CB 0.076 30.427 30.300 0.085 0.000 0.870 137 R HN 0.103 nan 8.270 nan 0.000 0.445 138 E N 0.466 120.644 120.200 -0.037 0.000 2.296 138 E HA 0.005 4.355 4.350 -0.000 0.000 0.196 138 E C -0.394 176.176 176.600 -0.050 0.000 1.143 138 E CA 0.306 56.692 56.400 -0.024 0.000 1.145 138 E CB 0.662 30.338 29.700 -0.040 0.000 1.215 138 E HN 0.331 nan 8.360 nan 0.000 0.447 139 D N -1.578 118.774 120.400 -0.081 0.000 2.259 139 D HA 0.005 4.645 4.640 -0.000 0.000 0.301 139 D C 1.780 178.020 176.300 -0.100 0.000 1.149 139 D CA 0.174 54.114 54.000 -0.100 0.000 1.012 139 D CB 0.355 41.063 40.800 -0.153 0.000 1.797 139 D HN -0.041 nan 8.370 nan 0.000 0.513 140 V N 0.957 120.779 119.914 -0.154 0.000 2.358 140 V HA -0.177 3.943 4.120 -0.000 0.000 0.246 140 V C 1.817 177.821 176.094 -0.150 0.000 1.047 140 V CA 1.680 63.880 62.300 -0.167 0.000 1.035 140 V CB -0.707 30.982 31.823 -0.224 0.000 0.658 140 V HN 0.245 nan 8.190 nan 0.000 0.452 141 H N -0.482 118.562 119.070 -0.043 0.000 2.521 141 H HA 0.010 4.566 4.556 -0.000 0.000 0.286 141 H C 2.427 177.739 175.328 -0.026 0.000 1.034 141 H CA 0.840 56.875 56.048 -0.022 0.000 1.278 141 H CB 0.092 29.843 29.762 -0.019 0.000 1.386 141 H HN 0.157 nan 8.280 nan 0.000 0.567 142 R N -0.467 120.065 120.500 0.053 0.000 2.100 142 R HA -0.010 4.330 4.340 -0.000 0.000 0.220 142 R C 2.067 178.363 176.300 -0.007 0.000 1.091 142 R CA 0.657 56.766 56.100 0.016 0.000 0.986 142 R CB -0.270 30.025 30.300 -0.008 0.000 0.888 142 R HN 0.330 nan 8.270 nan 0.000 0.444 143 M N 0.795 120.377 119.600 -0.030 0.000 2.099 143 M HA -0.010 4.470 4.480 -0.000 0.000 0.262 143 M C 0.985 177.265 176.300 -0.034 0.000 1.067 143 M CA 1.144 56.419 55.300 -0.042 0.000 1.124 143 M CB -0.255 32.310 32.600 -0.059 0.000 1.353 143 M HN 0.048 nan 8.290 nan 0.000 0.410 144 A N -0.692 122.113 122.820 -0.025 0.000 2.251 144 A HA 0.258 4.578 4.320 -0.000 0.000 0.278 144 A C 0.934 178.536 177.584 0.029 0.000 1.206 144 A CA 0.294 52.331 52.037 -0.001 0.000 0.822 144 A CB -0.192 18.805 19.000 -0.004 0.000 1.187 144 A HN 0.607 nan 8.150 nan 0.000 0.504 145 E N -3.257 116.971 120.200 0.047 0.000 3.562 145 E HA -0.331 4.019 4.350 -0.000 0.000 0.298 145 E C 0.708 177.330 176.600 0.038 0.000 0.830 145 E CA 1.316 57.746 56.400 0.050 0.000 1.013 145 E CB -1.350 28.388 29.700 0.062 0.000 1.510 145 E HN 1.017 nan 8.360 nan 0.000 0.463 146 A N -0.179 122.660 122.820 0.033 0.000 1.948 146 A HA 0.221 4.541 4.320 -0.000 0.000 0.197 146 A C 1.255 178.870 177.584 0.052 0.000 1.911 146 A CA 0.507 52.561 52.037 0.029 0.000 1.011 146 A CB -0.068 18.936 19.000 0.007 0.000 1.119 146 A HN 0.230 nan 8.150 nan 0.000 0.621 147 N N 0.350 119.063 118.700 0.022 0.000 2.626 147 N HA -0.062 4.678 4.740 -0.000 0.000 0.193 147 N C 1.306 176.909 175.510 0.154 0.000 1.213 147 N CA 0.461 53.529 53.050 0.030 0.000 0.914 147 N CB -0.094 38.300 38.487 -0.156 0.000 0.994 147 N HN 0.501 nan 8.380 nan 0.000 0.447 148 K N 1.035 121.502 120.400 0.111 0.000 2.442 148 K HA -0.044 4.276 4.320 -0.000 0.000 0.198 148 K C 1.684 178.360 176.600 0.126 0.000 1.044 148 K CA 0.603 56.953 56.287 0.105 0.000 0.948 148 K CB 0.047 32.587 32.500 0.067 0.000 0.762 148 K HN 0.154 nan 8.250 nan 0.000 0.472 149 A N 0.099 123.018 122.820 0.165 0.000 2.172 149 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 149 A C 0.628 178.207 177.584 -0.008 0.000 1.154 149 A CA 0.576 52.650 52.037 0.062 0.000 0.701 149 A CB -0.256 18.750 19.000 0.011 0.000 0.789 149 A HN 0.290 nan 8.150 nan 0.000 0.465 150 F N 0.501 120.436 119.950 -0.024 0.000 2.974 150 F HA 0.513 5.040 4.527 0.000 0.000 0.292 150 F C 1.278 177.085 175.800 0.012 0.000 1.209 150 F CA -0.598 57.397 58.000 -0.010 0.000 1.366 150 F CB -0.649 38.339 39.000 -0.019 0.000 1.033 150 F HN 0.224 nan 8.300 nan 0.000 0.516 151 A N 0.000 122.888 122.820 0.113 0.000 2.254 151 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 151 A CA 0.000 52.087 52.037 0.082 0.000 0.836 151 A CB 0.000 19.029 19.000 0.049 0.000 0.831 151 A HN 0.000 nan 8.150 nan 0.000 0.486