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 3f1f_1_K DATA FIRST_RESID 1 DATA SEQUENCE MKKVVAVVKL QLPAGKATPA PPVGPALGQH GANIMEFVKA FNAATANMGD DATA SEQUENCE AIVPVEITIY ADRSFTFVTK TPPASYLIRK AAGLEKGAHK PGREKVGRIT DATA SEQUENCE WEQVLEIAKQ KMPDLNTTDL EAAARMIAGS ARSMGVEVVG APEVKDA 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 0.000 176.259 176.300 -0.068 0.000 1.140 1 M CA 0.000 55.274 55.300 -0.044 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 K N 0.664 121.020 120.400 -0.073 0.000 2.606 2 K HA 0.421 4.741 4.320 -0.000 0.000 0.259 2 K C -1.588 174.954 176.600 -0.097 0.000 1.001 2 K CA -0.367 55.844 56.287 -0.127 0.000 0.881 2 K CB 1.341 33.776 32.500 -0.109 0.000 1.288 2 K HN -0.067 nan 8.250 nan 0.000 0.452 3 K N 3.601 123.913 120.400 -0.145 0.000 2.262 3 K HA 0.358 4.678 4.320 -0.000 0.000 0.282 3 K C -0.471 176.175 176.600 0.076 0.000 1.066 3 K CA -0.518 55.743 56.287 -0.042 0.000 0.901 3 K CB 1.306 33.785 32.500 -0.034 0.000 1.089 3 K HN 0.404 nan 8.250 nan 0.000 0.476 4 V N 2.233 122.261 119.914 0.189 0.000 3.177 4 V HA 0.397 4.517 4.120 -0.000 0.000 0.319 4 V C 0.914 177.114 176.094 0.177 0.000 1.125 4 V CA -0.709 61.790 62.300 0.331 0.000 1.029 4 V CB 1.926 33.900 31.823 0.252 0.000 1.119 4 V HN 0.533 nan 8.190 nan 0.000 0.452 5 V N -0.515 119.479 119.914 0.134 0.000 3.261 5 V HA 0.650 4.770 4.120 -0.000 0.000 0.212 5 V C 0.138 176.245 176.094 0.021 0.000 1.381 5 V CA 0.818 63.161 62.300 0.071 0.000 1.322 5 V CB 1.218 33.087 31.823 0.077 0.000 1.188 5 V HN 1.002 nan 8.190 nan 0.000 0.520 6 A N 0.137 122.956 122.820 -0.003 0.000 2.480 6 A HA 0.632 4.952 4.320 -0.000 0.000 0.289 6 A C -1.183 176.377 177.584 -0.040 0.000 1.044 6 A CA -0.146 51.869 52.037 -0.037 0.000 0.761 6 A CB 1.569 20.516 19.000 -0.089 0.000 1.289 6 A HN 0.429 nan 8.150 nan 0.000 0.401 7 V N 3.341 123.239 119.914 -0.026 0.000 2.637 7 V HA 0.606 4.726 4.120 -0.000 0.000 0.296 7 V C -0.242 175.845 176.094 -0.013 0.000 1.046 7 V CA 0.615 62.904 62.300 -0.018 0.000 1.066 7 V CB 1.245 33.060 31.823 -0.012 0.000 0.968 7 V HN 1.771 nan 8.190 nan 0.000 0.483 8 V N 7.527 127.446 119.914 0.007 0.000 2.532 8 V HA 0.555 4.675 4.120 -0.000 0.000 0.294 8 V C -0.421 175.697 176.094 0.040 0.000 1.036 8 V CA -0.794 61.519 62.300 0.021 0.000 0.876 8 V CB 1.731 33.569 31.823 0.026 0.000 1.012 8 V HN 1.021 nan 8.190 nan 0.000 0.432 9 K N 7.598 128.017 120.400 0.031 0.000 2.258 9 K HA 0.724 5.044 4.320 -0.000 0.000 0.284 9 K C -1.138 175.484 176.600 0.036 0.000 1.051 9 K CA -0.504 55.802 56.287 0.032 0.000 0.923 9 K CB 1.185 33.697 32.500 0.020 0.000 1.046 9 K HN 0.433 nan 8.250 nan 0.000 0.474 10 L N 2.485 123.734 121.223 0.043 0.000 2.401 10 L HA 0.392 4.732 4.340 -0.000 0.000 0.266 10 L C -0.468 176.422 176.870 0.034 0.000 0.991 10 L CA -0.722 54.141 54.840 0.039 0.000 0.818 10 L CB 1.651 43.737 42.059 0.045 0.000 1.321 10 L HN 0.662 nan 8.230 nan 0.000 0.413 11 Q N 3.092 122.906 119.800 0.024 0.000 2.312 11 Q HA 0.902 5.242 4.340 -0.000 0.000 0.263 11 Q C -0.863 175.149 176.000 0.021 0.000 0.995 11 Q CA -0.447 55.366 55.803 0.018 0.000 0.853 11 Q CB 3.038 31.784 28.738 0.013 0.000 1.300 11 Q HN 0.577 nan 8.270 nan 0.000 0.448 12 L N -1.524 119.713 121.223 0.023 0.000 2.838 12 L HA 0.781 5.121 4.340 -0.000 0.000 0.266 12 L C -2.932 173.963 176.870 0.042 0.000 1.040 12 L CA -2.783 52.079 54.840 0.036 0.000 0.906 12 L CB 1.546 43.635 42.059 0.050 0.000 1.501 12 L HN 0.287 nan 8.230 nan 0.000 0.407 13 P HA 0.294 nan 4.420 nan 0.000 0.276 13 P C -0.797 176.572 177.300 0.115 0.000 1.230 13 P CA -0.033 63.108 63.100 0.067 0.000 0.776 13 P CB 1.207 32.950 31.700 0.072 0.000 0.888 14 A N 3.300 126.160 122.820 0.067 0.000 2.396 14 A HA 0.496 4.816 4.320 -0.000 0.000 0.279 14 A C 1.411 179.009 177.584 0.024 0.000 1.165 14 A CA 0.495 52.565 52.037 0.054 0.000 0.824 14 A CB -1.291 17.699 19.000 -0.017 0.000 1.100 14 A HN 0.835 nan 8.150 nan 0.000 0.516 15 G N 2.035 110.829 108.800 -0.010 0.000 2.159 15 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.256 15 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.256 15 G C -0.016 174.995 174.900 0.185 0.000 0.977 15 G CA 0.641 45.682 45.100 -0.098 0.000 0.652 15 G HN 0.859 nan 8.290 nan 0.000 0.531 16 K N -0.393 120.190 120.400 0.305 0.000 2.581 16 K HA 0.741 5.061 4.320 -0.000 0.000 0.249 16 K C -0.203 176.500 176.600 0.172 0.000 0.966 16 K CA 0.007 56.418 56.287 0.207 0.000 0.811 16 K CB 2.225 34.792 32.500 0.111 0.000 1.223 16 K HN 1.298 nan 8.250 nan 0.000 0.438 17 A N 1.056 123.937 122.820 0.100 0.000 2.402 17 A HA 0.703 5.023 4.320 -0.000 0.000 0.295 17 A C -1.205 176.348 177.584 -0.052 0.000 1.001 17 A CA -0.593 51.443 52.037 -0.001 0.000 0.592 17 A CB 1.018 19.984 19.000 -0.056 0.000 1.404 17 A HN 0.689 nan 8.150 nan 0.000 0.493 18 T N -2.992 111.516 114.554 -0.077 0.000 2.671 18 T HA 0.741 5.091 4.350 -0.000 0.000 0.300 18 T C -2.333 172.306 174.700 -0.102 0.000 1.238 18 T CA -0.466 61.583 62.100 -0.085 0.000 1.020 18 T CB 0.684 69.522 68.868 -0.050 0.000 1.503 18 T HN 0.329 nan 8.240 nan 0.000 0.497 19 P HA 0.094 nan 4.420 nan 0.000 0.214 19 P C 0.703 177.957 177.300 -0.077 0.000 1.163 19 P CA 1.657 64.698 63.100 -0.099 0.000 0.889 19 P CB -0.869 30.776 31.700 -0.092 0.000 0.790 20 A N 0.841 123.625 122.820 -0.059 0.000 2.219 20 A HA -0.128 4.192 4.320 -0.000 0.000 0.315 20 A C -1.718 175.842 177.584 -0.041 0.000 0.856 20 A CA -0.112 51.899 52.037 -0.044 0.000 1.357 20 A CB -1.493 17.487 19.000 -0.033 0.000 0.666 20 A HN 0.225 nan 8.150 nan 0.000 0.278 21 P HA 0.107 nan 4.420 nan 0.000 0.269 21 P C -1.997 175.290 177.300 -0.021 0.000 1.217 21 P CA -0.853 62.229 63.100 -0.030 0.000 0.783 21 P CB -0.214 31.470 31.700 -0.028 0.000 0.898 22 P HA 0.016 nan 4.420 nan 0.000 0.247 22 P C 1.202 178.491 177.300 -0.019 0.000 1.225 22 P CA 0.300 63.391 63.100 -0.015 0.000 0.768 22 P CB -0.177 31.520 31.700 -0.004 0.000 1.020 23 V N -0.168 119.729 119.914 -0.027 0.000 2.515 23 V HA -0.132 3.988 4.120 -0.000 0.000 0.250 23 V C 2.560 178.620 176.094 -0.058 0.000 1.058 23 V CA 2.274 64.551 62.300 -0.039 0.000 1.064 23 V CB -1.553 30.237 31.823 -0.054 0.000 0.675 23 V HN 0.215 nan 8.190 nan 0.000 0.461 24 G N 0.729 109.493 108.800 -0.061 0.000 2.459 24 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 24 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 24 G C -0.164 174.685 174.900 -0.085 0.000 1.183 24 G CA 1.082 46.136 45.100 -0.075 0.000 0.776 24 G HN 0.503 nan 8.290 nan 0.000 0.552 25 P HA -0.096 nan 4.420 nan 0.000 0.213 25 P C 2.311 179.538 177.300 -0.122 0.000 1.170 25 P CA 2.195 65.240 63.100 -0.093 0.000 0.902 25 P CB -0.264 31.403 31.700 -0.055 0.000 0.789 26 A N 0.272 123.070 122.820 -0.036 0.000 1.862 26 A HA -0.206 4.114 4.320 -0.000 0.000 0.214 26 A C 1.763 179.397 177.584 0.083 0.000 1.228 26 A CA 2.735 54.820 52.037 0.080 0.000 0.665 26 A CB -1.955 17.101 19.000 0.093 0.000 0.845 26 A HN 0.252 nan 8.150 nan 0.000 0.459 27 L N -1.137 120.091 121.223 0.009 0.000 2.675 27 L HA 0.316 4.656 4.340 -0.000 0.000 0.238 27 L C 1.762 178.560 176.870 -0.121 0.000 1.155 27 L CA 1.192 56.002 54.840 -0.051 0.000 0.881 27 L CB -1.585 40.383 42.059 -0.151 0.000 1.008 27 L HN 0.257 nan 8.230 nan 0.000 0.443 28 G N 0.260 108.974 108.800 -0.144 0.000 2.490 28 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.211 28 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.211 28 G C 1.346 176.131 174.900 -0.191 0.000 1.159 28 G CA 0.484 45.490 45.100 -0.156 0.000 0.819 28 G HN 0.621 nan 8.290 nan 0.000 0.539 29 Q N -0.489 119.122 119.800 -0.316 0.000 2.403 29 Q HA 0.153 4.493 4.340 -0.000 0.000 0.203 29 Q C 0.662 176.400 176.000 -0.436 0.000 0.932 29 Q CA 0.521 56.093 55.803 -0.386 0.000 0.945 29 Q CB -0.168 28.296 28.738 -0.456 0.000 1.045 29 Q HN 0.682 nan 8.270 nan 0.000 0.511 30 H N -0.382 118.655 119.070 -0.055 0.000 3.233 30 H HA 0.402 4.958 4.556 -0.000 0.000 0.263 30 H C 0.312 175.598 175.328 -0.069 0.000 1.168 30 H CA -0.195 55.826 56.048 -0.045 0.000 1.159 30 H CB 1.490 31.233 29.762 -0.032 0.000 1.593 30 H HN 0.409 nan 8.280 nan 0.000 0.580 31 G N 0.857 109.635 108.800 -0.037 0.000 2.758 31 G HA2 0.196 4.156 3.960 -0.000 0.000 0.686 31 G HA3 0.196 4.156 3.960 -0.000 0.000 0.686 31 G C -0.742 174.037 174.900 -0.203 0.000 1.389 31 G CA -0.523 44.515 45.100 -0.104 0.000 0.845 31 G HN 0.750 nan 8.290 nan 0.000 0.572 32 A N 0.367 123.003 122.820 -0.307 0.000 2.518 32 A HA 0.676 4.996 4.320 -0.000 0.000 0.295 32 A C -0.068 177.155 177.584 -0.602 0.000 1.052 32 A CA 0.224 51.937 52.037 -0.540 0.000 0.824 32 A CB 1.331 20.076 19.000 -0.426 0.000 1.325 32 A HN 1.360 nan 8.150 nan 0.000 0.394 33 N N 3.488 121.562 118.700 -1.043 0.000 2.758 33 N HA 0.074 4.814 4.740 -0.000 0.000 0.293 33 N C 1.038 176.220 175.510 -0.547 0.000 1.273 33 N CA -0.039 52.599 53.050 -0.687 0.000 1.022 33 N CB -0.064 38.167 38.487 -0.427 0.000 1.334 33 N HN 0.805 nan 8.380 nan 0.000 0.519 34 I N -2.538 117.763 120.570 -0.448 0.000 3.055 34 I HA -0.216 3.954 4.170 -0.000 0.000 0.277 34 I C 2.153 178.252 176.117 -0.030 0.000 1.306 34 I CA 0.461 61.644 61.300 -0.194 0.000 1.426 34 I CB -0.343 37.531 38.000 -0.210 0.000 1.081 34 I HN 0.218 nan 8.210 nan 0.000 0.502 35 M N 1.971 121.558 119.600 -0.021 0.000 2.126 35 M HA -0.233 4.247 4.480 -0.000 0.000 0.259 35 M C 2.129 178.489 176.300 0.101 0.000 1.073 35 M CA 2.224 57.544 55.300 0.033 0.000 1.103 35 M CB -0.486 32.127 32.600 0.022 0.000 1.284 35 M HN 0.322 nan 8.290 nan 0.000 0.420 36 E N -0.380 119.925 120.200 0.175 0.000 2.371 36 E HA -0.044 4.306 4.350 -0.000 0.000 0.194 36 E C 1.551 178.273 176.600 0.202 0.000 1.012 36 E CA 0.735 57.245 56.400 0.182 0.000 0.860 36 E CB -0.300 29.505 29.700 0.175 0.000 0.811 36 E HN 0.417 nan 8.360 nan 0.000 0.502 37 F N -0.383 119.537 119.950 -0.049 0.000 2.128 37 F HA -0.058 4.469 4.527 -0.000 0.000 0.295 37 F C 2.027 177.778 175.800 -0.081 0.000 1.100 37 F CA 0.854 58.792 58.000 -0.104 0.000 1.260 37 F CB -0.505 38.342 39.000 -0.255 0.000 1.009 37 F HN -0.077 nan 8.300 nan 0.000 0.476 38 V N -0.819 119.181 119.914 0.143 0.000 3.573 38 V HA -0.050 4.070 4.120 -0.000 0.000 0.270 38 V C 1.755 177.993 176.094 0.240 0.000 1.221 38 V CA 0.764 63.151 62.300 0.144 0.000 1.163 38 V CB -0.556 31.271 31.823 0.007 0.000 0.847 38 V HN 0.092 nan 8.190 nan 0.000 0.468 39 K N 1.334 121.827 120.400 0.156 0.000 2.211 39 K HA 0.251 4.571 4.320 -0.000 0.000 0.201 39 K C 2.094 178.761 176.600 0.112 0.000 1.052 39 K CA 1.093 57.455 56.287 0.125 0.000 0.973 39 K CB -0.425 32.130 32.500 0.092 0.000 0.766 39 K HN 0.396 nan 8.250 nan 0.000 0.466 40 A N -0.442 122.436 122.820 0.097 0.000 2.123 40 A HA 0.007 4.327 4.320 -0.000 0.000 0.214 40 A C 1.876 179.569 177.584 0.181 0.000 1.152 40 A CA 0.391 52.502 52.037 0.123 0.000 0.728 40 A CB -0.546 18.528 19.000 0.123 0.000 0.814 40 A HN 0.350 nan 8.150 nan 0.000 0.464 41 F N 1.082 121.053 119.950 0.035 0.000 2.234 41 F HA -0.026 4.501 4.527 -0.000 0.000 0.296 41 F C 1.548 177.385 175.800 0.062 0.000 1.089 41 F CA 1.700 59.743 58.000 0.073 0.000 1.343 41 F CB -0.234 38.804 39.000 0.063 0.000 1.040 41 F HN 0.185 nan 8.300 nan 0.000 0.498 42 N N 0.656 119.270 118.700 -0.142 0.000 2.331 42 N HA -0.010 4.730 4.740 -0.000 0.000 0.180 42 N C 1.793 177.195 175.510 -0.181 0.000 1.019 42 N CA 1.232 54.125 53.050 -0.262 0.000 0.881 42 N CB -0.322 38.163 38.487 -0.004 0.000 0.972 42 N HN 0.444 nan 8.380 nan 0.000 0.435 43 A N 0.116 122.888 122.820 -0.080 0.000 1.975 43 A HA 0.309 4.629 4.320 -0.000 0.000 0.215 43 A C 2.034 179.582 177.584 -0.059 0.000 1.170 43 A CA 1.074 53.083 52.037 -0.046 0.000 0.656 43 A CB -0.488 18.515 19.000 0.004 0.000 0.821 43 A HN 0.243 nan 8.150 nan 0.000 0.449 44 A N -0.191 122.595 122.820 -0.057 0.000 2.209 44 A HA 0.161 4.481 4.320 -0.000 0.000 0.212 44 A C 1.488 178.995 177.584 -0.129 0.000 1.158 44 A CA 1.721 53.730 52.037 -0.046 0.000 0.742 44 A CB -0.679 18.350 19.000 0.048 0.000 0.790 44 A HN 0.813 nan 8.150 nan 0.000 0.472 45 T N -5.307 109.105 114.554 -0.237 0.000 3.571 45 T HA 0.629 4.979 4.350 -0.000 0.000 0.292 45 T C 0.843 175.424 174.700 -0.198 0.000 0.994 45 T CA 0.439 62.385 62.100 -0.258 0.000 0.996 45 T CB 0.181 68.780 68.868 -0.448 0.000 1.185 45 T HN 0.308 nan 8.240 nan 0.000 0.482 46 A N 3.357 126.099 122.820 -0.130 0.000 1.831 46 A HA 0.054 4.374 4.320 -0.000 0.000 0.213 46 A C 2.226 179.775 177.584 -0.058 0.000 1.223 46 A CA 1.059 53.046 52.037 -0.084 0.000 0.604 46 A CB -0.537 18.430 19.000 -0.056 0.000 0.878 46 A HN 0.669 nan 8.150 nan 0.000 0.450 47 N N -0.276 118.396 118.700 -0.046 0.000 2.461 47 N HA 0.009 4.749 4.740 -0.000 0.000 0.188 47 N C -0.052 175.439 175.510 -0.032 0.000 1.134 47 N CA 0.145 53.175 53.050 -0.032 0.000 0.878 47 N CB -0.133 38.340 38.487 -0.023 0.000 0.972 47 N HN 0.325 nan 8.380 nan 0.000 0.456 48 M N 1.443 121.014 119.600 -0.048 0.000 2.180 48 M HA 0.375 4.855 4.480 -0.000 0.000 0.358 48 M C 0.932 177.210 176.300 -0.038 0.000 1.233 48 M CA -0.618 54.656 55.300 -0.044 0.000 1.114 48 M CB 0.873 33.437 32.600 -0.062 0.000 1.594 48 M HN -0.078 nan 8.290 nan 0.000 0.467 49 G N 1.942 110.733 108.800 -0.015 0.000 2.621 49 G HA2 0.310 4.270 3.960 -0.000 0.000 0.271 49 G HA3 0.310 4.270 3.960 -0.000 0.000 0.271 49 G C -0.783 174.118 174.900 0.003 0.000 1.236 49 G CA -0.484 44.617 45.100 0.001 0.000 0.958 49 G HN 0.651 nan 8.290 nan 0.000 0.512 50 D N -0.699 119.715 120.400 0.024 0.000 2.344 50 D HA 0.585 5.225 4.640 -0.000 0.000 0.244 50 D C 0.643 176.966 176.300 0.039 0.000 1.134 50 D CA 1.380 55.398 54.000 0.030 0.000 0.930 50 D CB 1.455 42.283 40.800 0.048 0.000 1.175 50 D HN 0.689 nan 8.370 nan 0.000 0.437 51 A N 0.487 123.301 122.820 -0.011 0.000 2.696 51 A HA 0.296 4.616 4.320 -0.000 0.000 0.296 51 A C -1.377 176.092 177.584 -0.191 0.000 1.043 51 A CA -0.657 51.294 52.037 -0.145 0.000 0.574 51 A CB 0.292 19.009 19.000 -0.471 0.000 1.509 51 A HN 0.340 nan 8.150 nan 0.000 0.670 52 I N 1.534 121.849 120.570 -0.425 0.000 3.626 52 I HA 0.210 4.380 4.170 -0.000 0.000 0.345 52 I C 0.770 176.769 176.117 -0.197 0.000 1.502 52 I CA -0.042 61.137 61.300 -0.202 0.000 1.135 52 I CB -0.330 37.620 38.000 -0.084 0.000 1.456 52 I HN 0.457 nan 8.210 nan 0.000 0.460 53 V N 6.007 125.810 119.914 -0.184 0.000 2.555 53 V HA 0.008 4.128 4.120 -0.000 0.000 0.299 53 V C -2.023 174.047 176.094 -0.040 0.000 1.012 53 V CA -0.308 61.924 62.300 -0.114 0.000 1.180 53 V CB 0.443 32.232 31.823 -0.057 0.000 0.887 53 V HN 0.211 nan 8.190 nan 0.000 0.476 54 P HA 0.230 nan 4.420 nan 0.000 0.241 54 P C -0.566 176.742 177.300 0.013 0.000 1.780 54 P CA -0.163 62.935 63.100 -0.003 0.000 1.111 54 P CB 0.542 32.237 31.700 -0.008 0.000 1.852 55 V N 3.176 123.116 119.914 0.043 0.000 2.397 55 V HA 0.017 4.137 4.120 -0.000 0.000 0.262 55 V C 1.182 177.308 176.094 0.053 0.000 1.047 55 V CA -0.076 62.261 62.300 0.061 0.000 1.003 55 V CB -0.202 31.700 31.823 0.131 0.000 1.037 55 V HN 0.471 nan 8.190 nan 0.000 0.480 56 E N 5.554 125.763 120.200 0.015 0.000 1.833 56 E HA 0.058 4.408 4.350 -0.000 0.000 0.258 56 E C -0.029 176.572 176.600 0.001 0.000 1.257 56 E CA -0.503 55.900 56.400 0.004 0.000 1.003 56 E CB 0.064 29.753 29.700 -0.019 0.000 1.068 56 E HN 0.483 nan 8.360 nan 0.000 0.422 57 I N 2.955 123.558 120.570 0.056 0.000 2.779 57 I HA 0.067 4.237 4.170 -0.000 0.000 0.285 57 I C 0.398 176.532 176.117 0.029 0.000 1.134 57 I CA 0.243 61.604 61.300 0.102 0.000 1.398 57 I CB 1.189 39.338 38.000 0.249 0.000 1.404 57 I HN 0.356 nan 8.210 nan 0.000 0.587 58 T N 5.462 120.006 114.554 -0.016 0.000 3.509 58 T HA 0.421 4.771 4.350 -0.000 0.000 0.330 58 T C 0.076 174.690 174.700 -0.143 0.000 0.851 58 T CA -0.559 61.493 62.100 -0.080 0.000 1.057 58 T CB 0.373 69.170 68.868 -0.118 0.000 1.023 58 T HN 0.273 nan 8.240 nan 0.000 0.470 59 I N 2.599 123.154 120.570 -0.026 0.000 3.055 59 I HA -0.083 4.087 4.170 -0.000 0.000 0.308 59 I C 0.202 176.327 176.117 0.013 0.000 1.224 59 I CA 0.356 61.667 61.300 0.018 0.000 1.443 59 I CB 0.171 38.176 38.000 0.008 0.000 1.318 59 I HN 0.456 nan 8.210 nan 0.000 0.577 60 Y N 2.857 123.259 120.300 0.170 0.000 2.545 60 Y HA 0.420 4.970 4.550 -0.000 0.000 0.324 60 Y C 1.095 177.050 175.900 0.092 0.000 1.220 60 Y CA -0.892 57.281 58.100 0.121 0.000 1.290 60 Y CB 0.992 39.537 38.460 0.142 0.000 1.355 60 Y HN 0.583 nan 8.280 nan 0.000 0.516 61 A N -0.026 122.954 122.820 0.267 0.000 2.015 61 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 61 A C 1.338 179.002 177.584 0.133 0.000 1.163 61 A CA 1.611 53.734 52.037 0.143 0.000 0.646 61 A CB -0.745 18.305 19.000 0.083 0.000 0.806 61 A HN 0.781 nan 8.150 nan 0.000 0.448 62 D N -1.177 119.322 120.400 0.166 0.000 2.324 62 D HA 0.009 4.649 4.640 -0.000 0.000 0.235 62 D C 0.341 176.761 176.300 0.200 0.000 1.095 62 D CA 0.130 54.224 54.000 0.158 0.000 0.871 62 D CB -0.417 40.473 40.800 0.150 0.000 0.906 62 D HN 0.428 nan 8.370 nan 0.000 0.522 63 R N -0.992 119.635 120.500 0.211 0.000 3.776 63 R HA -0.172 4.168 4.340 -0.000 0.000 0.312 63 R C 0.615 177.078 176.300 0.271 0.000 1.181 63 R CA 0.805 57.017 56.100 0.186 0.000 0.836 63 R CB -2.645 27.722 30.300 0.113 0.000 1.324 63 R HN 0.257 nan 8.270 nan 0.000 0.501 64 S N -0.160 115.802 115.700 0.436 0.000 2.713 64 S HA 0.815 5.285 4.470 -0.000 0.000 0.213 64 S C -0.025 174.897 174.600 0.537 0.000 1.176 64 S CA 0.145 58.745 58.200 0.667 0.000 1.256 64 S CB 0.524 64.161 63.200 0.727 0.000 0.951 64 S HN 0.406 nan 8.310 nan 0.000 0.506 65 F N -0.993 118.915 119.950 -0.070 0.000 2.765 65 F HA 0.427 4.954 4.527 -0.000 0.000 0.313 65 F C -1.428 174.096 175.800 -0.460 0.000 1.136 65 F CA -1.077 56.728 58.000 -0.325 0.000 0.952 65 F CB 0.959 39.967 39.000 0.013 0.000 1.268 65 F HN 0.251 nan 8.300 nan 0.000 0.441 66 T N 3.537 117.667 114.554 -0.706 0.000 2.811 66 T HA 0.291 4.641 4.350 -0.000 0.000 0.309 66 T C -0.164 174.234 174.700 -0.503 0.000 1.005 66 T CA -0.428 61.307 62.100 -0.608 0.000 0.955 66 T CB -0.177 68.459 68.868 -0.387 0.000 0.970 66 T HN 0.478 nan 8.240 nan 0.000 0.496 67 F N 1.047 120.499 119.950 -0.831 0.000 2.949 67 F HA 0.388 4.915 4.527 -0.000 0.000 0.291 67 F C 0.191 175.847 175.800 -0.239 0.000 1.214 67 F CA -1.896 55.758 58.000 -0.577 0.000 1.381 67 F CB -1.425 37.133 39.000 -0.736 0.000 1.066 67 F HN 0.125 nan 8.300 nan 0.000 0.520 68 V N 0.536 120.284 119.914 -0.277 0.000 2.416 68 V HA -0.039 4.081 4.120 -0.000 0.000 0.267 68 V C 1.085 177.134 176.094 -0.075 0.000 1.007 68 V CA 0.117 62.297 62.300 -0.200 0.000 1.102 68 V CB -0.692 31.030 31.823 -0.167 0.000 1.035 68 V HN 0.612 nan 8.190 nan 0.000 0.473 69 T N 5.890 120.419 114.554 -0.041 0.000 2.930 69 T HA 0.284 4.634 4.350 -0.000 0.000 0.306 69 T C -0.041 174.646 174.700 -0.022 0.000 1.045 69 T CA -0.243 61.859 62.100 0.003 0.000 1.134 69 T CB 0.131 69.013 68.868 0.022 0.000 0.961 69 T HN 0.706 nan 8.240 nan 0.000 0.545 70 K N 2.682 123.072 120.400 -0.017 0.000 2.433 70 K HA 0.395 4.715 4.320 -0.000 0.000 0.252 70 K C -0.126 176.453 176.600 -0.035 0.000 1.015 70 K CA -0.778 55.494 56.287 -0.025 0.000 0.860 70 K CB 1.204 33.692 32.500 -0.020 0.000 1.359 70 K HN 0.800 nan 8.250 nan 0.000 0.452 71 T N -0.060 114.477 114.554 -0.029 0.000 2.853 71 T HA 0.213 4.563 4.350 -0.000 0.000 0.298 71 T C -2.401 172.262 174.700 -0.061 0.000 0.978 71 T CA -1.331 60.749 62.100 -0.034 0.000 1.152 71 T CB 0.030 68.902 68.868 0.006 0.000 0.914 71 T HN 0.105 nan 8.240 nan 0.000 0.539 72 P HA 0.131 nan 4.420 nan 0.000 0.264 72 P C -2.292 174.989 177.300 -0.031 0.000 1.179 72 P CA -0.911 62.006 63.100 -0.305 0.000 0.763 72 P CB -0.534 30.503 31.700 -1.106 0.000 0.806 73 P HA -0.061 nan 4.420 nan 0.000 0.270 73 P C 0.598 178.003 177.300 0.175 0.000 1.227 73 P CA 0.190 63.346 63.100 0.093 0.000 0.788 73 P CB 0.316 32.058 31.700 0.069 0.000 0.926 74 A N 1.770 124.658 122.820 0.113 0.000 1.917 74 A HA -0.227 4.093 4.320 -0.000 0.000 0.219 74 A C 2.201 179.838 177.584 0.088 0.000 1.182 74 A CA 2.555 54.649 52.037 0.096 0.000 0.633 74 A CB -1.961 17.075 19.000 0.059 0.000 0.819 74 A HN 0.642 nan 8.150 nan 0.000 0.448 75 S N -1.134 114.619 115.700 0.089 0.000 2.400 75 S HA -0.282 4.188 4.470 -0.000 0.000 0.232 75 S C 1.907 176.558 174.600 0.086 0.000 1.025 75 S CA 1.552 59.795 58.200 0.071 0.000 0.993 75 S CB -0.928 62.311 63.200 0.065 0.000 0.808 75 S HN 0.800 nan 8.310 nan 0.000 0.478 76 Y N 2.586 122.895 120.300 0.015 0.000 2.114 76 Y HA -0.033 4.517 4.550 -0.000 0.000 0.284 76 Y C 1.872 177.781 175.900 0.014 0.000 1.143 76 Y CA 1.343 59.453 58.100 0.015 0.000 1.135 76 Y CB -0.693 37.777 38.460 0.017 0.000 0.980 76 Y HN 0.179 nan 8.280 nan 0.000 0.499 77 L N 0.110 121.134 121.223 -0.331 0.000 2.042 77 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 77 L C 2.349 179.060 176.870 -0.265 0.000 1.076 77 L CA 1.442 56.019 54.840 -0.438 0.000 0.749 77 L CB -0.939 41.066 42.059 -0.089 0.000 0.893 77 L HN 0.269 nan 8.230 nan 0.000 0.432 78 I N -0.233 120.261 120.570 -0.127 0.000 2.226 78 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 78 I C 2.558 178.623 176.117 -0.086 0.000 1.100 78 I CA 1.379 62.634 61.300 -0.075 0.000 1.374 78 I CB -0.556 37.430 38.000 -0.023 0.000 1.057 78 I HN 0.305 nan 8.210 nan 0.000 0.413 79 R N 1.130 121.574 120.500 -0.094 0.000 2.323 79 R HA -0.069 4.271 4.340 -0.000 0.000 0.198 79 R C 1.824 178.057 176.300 -0.112 0.000 0.988 79 R CA 0.543 56.600 56.100 -0.072 0.000 1.041 79 R CB -0.612 29.671 30.300 -0.029 0.000 0.926 79 R HN 0.330 nan 8.270 nan 0.000 0.476 80 K N 1.528 121.804 120.400 -0.207 0.000 2.365 80 K HA -0.001 4.319 4.320 -0.000 0.000 0.199 80 K C 1.376 177.907 176.600 -0.115 0.000 1.045 80 K CA 1.150 57.313 56.287 -0.207 0.000 0.962 80 K CB 0.117 32.406 32.500 -0.353 0.000 0.759 80 K HN 0.248 nan 8.250 nan 0.000 0.469 81 A N 1.118 123.883 122.820 -0.092 0.000 1.884 81 A HA 0.240 4.560 4.320 -0.000 0.000 0.212 81 A C 2.252 179.816 177.584 -0.034 0.000 1.265 81 A CA 0.923 52.928 52.037 -0.054 0.000 0.626 81 A CB -0.659 18.316 19.000 -0.042 0.000 0.943 81 A HN 0.344 nan 8.150 nan 0.000 0.466 82 A N -1.317 121.486 122.820 -0.028 0.000 2.209 82 A HA 0.375 4.695 4.320 -0.000 0.000 0.212 82 A C 1.776 179.353 177.584 -0.012 0.000 1.158 82 A CA 1.345 53.374 52.037 -0.013 0.000 0.742 82 A CB -1.130 17.866 19.000 -0.006 0.000 0.790 82 A HN 2.003 nan 8.150 nan 0.000 0.472 83 G N -1.436 107.352 108.800 -0.020 0.000 2.176 83 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.252 83 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.252 83 G C 0.210 175.108 174.900 -0.003 0.000 1.024 83 G CA 0.672 45.764 45.100 -0.013 0.000 0.755 83 G HN 0.430 nan 8.290 nan 0.000 0.507 84 L N -1.020 120.201 121.223 -0.003 0.000 2.970 84 L HA 0.733 5.073 4.340 -0.000 0.000 0.214 84 L C 1.423 178.303 176.870 0.017 0.000 1.317 84 L CA -0.135 54.711 54.840 0.010 0.000 1.187 84 L CB 0.338 42.405 42.059 0.014 0.000 2.155 84 L HN 0.282 nan 8.230 nan 0.000 0.554 85 E N -0.364 119.852 120.200 0.027 0.000 2.904 85 E HA 0.150 4.500 4.350 -0.000 0.000 0.162 85 E C -0.877 175.747 176.600 0.040 0.000 0.909 85 E CA -0.216 56.206 56.400 0.038 0.000 1.368 85 E CB 0.413 30.137 29.700 0.039 0.000 1.007 85 E HN 0.746 nan 8.360 nan 0.000 0.451 86 K N -0.847 119.575 120.400 0.036 0.000 2.007 86 K HA 0.813 5.133 4.320 -0.000 0.000 0.251 86 K C -0.209 176.411 176.600 0.032 0.000 0.799 86 K CA -0.769 55.539 56.287 0.036 0.000 0.656 86 K CB 0.908 33.437 32.500 0.047 0.000 1.646 86 K HN 0.044 nan 8.250 nan 0.000 0.479 87 G N -0.556 108.265 108.800 0.033 0.000 2.684 87 G HA2 0.593 4.553 3.960 -0.000 0.000 0.290 87 G HA3 0.593 4.553 3.960 -0.000 0.000 0.290 87 G C -1.493 173.443 174.900 0.059 0.000 1.425 87 G CA -0.665 44.455 45.100 0.034 0.000 0.822 87 G HN 0.691 nan 8.290 nan 0.000 0.482 88 A N -0.382 122.476 122.820 0.064 0.000 2.498 88 A HA 0.383 4.703 4.320 -0.000 0.000 0.239 88 A C 1.039 178.693 177.584 0.117 0.000 1.068 88 A CA 0.293 52.392 52.037 0.104 0.000 0.766 88 A CB -0.002 19.040 19.000 0.069 0.000 1.003 88 A HN 0.817 nan 8.150 nan 0.000 0.497 89 H N 0.704 119.779 119.070 0.009 0.000 2.387 89 H HA 0.001 4.557 4.556 -0.000 0.000 0.299 89 H C -0.005 175.328 175.328 0.008 0.000 1.090 89 H CA 2.034 58.087 56.048 0.008 0.000 1.332 89 H CB 0.082 29.848 29.762 0.007 0.000 1.386 89 H HN 0.624 nan 8.280 nan 0.000 0.516 90 K N 0.054 120.532 120.400 0.130 0.000 2.756 90 K HA 0.235 4.555 4.320 -0.000 0.000 0.218 90 K C -2.873 173.756 176.600 0.049 0.000 1.057 90 K CA -1.687 54.643 56.287 0.071 0.000 1.056 90 K CB 2.300 34.840 32.500 0.067 0.000 1.235 90 K HN -0.091 nan 8.250 nan 0.000 0.547 91 P HA -0.044 nan 4.420 nan 0.000 0.257 91 P C 0.320 177.633 177.300 0.022 0.000 1.269 91 P CA 0.677 63.794 63.100 0.028 0.000 1.122 91 P CB 0.598 32.311 31.700 0.022 0.000 1.285 92 G N 3.767 112.580 108.800 0.021 0.000 3.979 92 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.113 92 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.113 92 G C 1.145 176.053 174.900 0.014 0.000 1.904 92 G CA -0.304 44.806 45.100 0.016 0.000 0.982 92 G HN 0.380 nan 8.290 nan 0.000 0.300 93 R N 2.268 122.777 120.500 0.015 0.000 2.057 93 R HA 0.076 4.416 4.340 -0.000 0.000 0.229 93 R C 0.937 177.244 176.300 0.011 0.000 1.136 93 R CA 1.695 57.802 56.100 0.011 0.000 0.952 93 R CB -1.343 28.963 30.300 0.010 0.000 0.848 93 R HN 0.619 nan 8.270 nan 0.000 0.430 94 E N 1.370 121.580 120.200 0.016 0.000 2.318 94 E HA 0.339 4.689 4.350 -0.000 0.000 0.265 94 E C -0.717 175.894 176.600 0.019 0.000 1.069 94 E CA -0.809 55.599 56.400 0.014 0.000 0.893 94 E CB 1.130 30.840 29.700 0.016 0.000 1.076 94 E HN 0.118 nan 8.360 nan 0.000 0.414 95 K N 2.124 122.533 120.400 0.015 0.000 2.762 95 K HA 0.090 4.410 4.320 -0.000 0.000 0.272 95 K C 0.174 176.783 176.600 0.015 0.000 1.093 95 K CA -0.328 55.969 56.287 0.017 0.000 1.048 95 K CB 1.434 33.942 32.500 0.013 0.000 1.304 95 K HN 0.573 nan 8.250 nan 0.000 0.511 96 V N 0.632 120.558 119.914 0.021 0.000 2.407 96 V HA 0.178 4.298 4.120 -0.000 0.000 0.248 96 V C 0.796 176.898 176.094 0.013 0.000 1.055 96 V CA 1.475 63.786 62.300 0.018 0.000 1.049 96 V CB -0.571 31.268 31.823 0.027 0.000 0.662 96 V HN 0.599 nan 8.190 nan 0.000 0.455 97 G N -0.879 107.929 108.800 0.014 0.000 2.690 97 G HA2 0.663 4.623 3.960 -0.000 0.000 0.291 97 G HA3 0.663 4.623 3.960 -0.000 0.000 0.291 97 G C -1.586 173.322 174.900 0.013 0.000 1.403 97 G CA -0.899 44.208 45.100 0.011 0.000 0.864 97 G HN 0.183 nan 8.290 nan 0.000 0.480 98 R N 0.825 121.333 120.500 0.014 0.000 2.500 98 R HA 0.375 4.715 4.340 -0.000 0.000 0.299 98 R C -0.192 176.122 176.300 0.023 0.000 1.038 98 R CA -0.451 55.660 56.100 0.018 0.000 0.903 98 R CB 0.865 31.174 30.300 0.015 0.000 1.177 98 R HN 0.718 nan 8.270 nan 0.000 0.455 99 I N -0.378 120.210 120.570 0.031 0.000 3.830 99 I HA 0.628 4.798 4.170 -0.000 0.000 0.272 99 I C 0.279 176.435 176.117 0.064 0.000 1.333 99 I CA -0.901 60.421 61.300 0.037 0.000 1.006 99 I CB 1.488 39.505 38.000 0.029 0.000 1.472 99 I HN 0.387 nan 8.210 nan 0.000 0.604 100 T N -1.455 113.145 114.554 0.076 0.000 2.823 100 T HA 0.219 4.569 4.350 -0.000 0.000 0.279 100 T C 0.369 175.178 174.700 0.181 0.000 0.998 100 T CA -0.669 61.511 62.100 0.134 0.000 0.994 100 T CB 1.431 70.359 68.868 0.100 0.000 0.960 100 T HN 0.916 nan 8.240 nan 0.000 0.448 101 W N 3.667 124.964 121.300 -0.005 0.000 2.961 101 W HA 0.085 4.745 4.660 -0.000 0.000 0.240 101 W C 0.847 177.364 176.519 -0.004 0.000 1.305 101 W CA 0.440 57.783 57.345 -0.004 0.000 1.465 101 W CB -0.528 28.931 29.460 -0.002 0.000 1.135 101 W HN 1.011 nan 8.180 nan 0.000 0.688 102 E N 0.698 120.791 120.200 -0.178 0.000 2.057 102 E HA -0.189 4.161 4.350 -0.000 0.000 0.190 102 E C 1.877 178.371 176.600 -0.177 0.000 0.969 102 E CA 0.646 56.869 56.400 -0.296 0.000 0.812 102 E CB -0.366 29.261 29.700 -0.122 0.000 0.777 102 E HN 0.007 nan 8.360 nan 0.000 0.455 103 Q N 0.766 120.519 119.800 -0.079 0.000 2.170 103 Q HA -0.083 4.257 4.340 -0.000 0.000 0.203 103 Q C 2.409 178.370 176.000 -0.064 0.000 0.976 103 Q CA 0.951 56.718 55.803 -0.059 0.000 0.858 103 Q CB -0.288 28.433 28.738 -0.030 0.000 0.907 103 Q HN 0.243 nan 8.270 nan 0.000 0.433 104 V N 1.383 121.264 119.914 -0.055 0.000 2.380 104 V HA -0.283 3.837 4.120 -0.000 0.000 0.251 104 V C 2.338 178.390 176.094 -0.070 0.000 1.063 104 V CA 1.487 63.762 62.300 -0.041 0.000 1.055 104 V CB -0.636 31.186 31.823 -0.002 0.000 0.657 104 V HN 0.275 nan 8.190 nan 0.000 0.455 105 L N 0.347 121.493 121.223 -0.129 0.000 2.005 105 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 105 L C 2.648 179.463 176.870 -0.092 0.000 1.072 105 L CA 2.214 56.969 54.840 -0.142 0.000 0.744 105 L CB -0.980 40.940 42.059 -0.233 0.000 0.895 105 L HN 0.492 nan 8.230 nan 0.000 0.433 106 E N 0.117 120.266 120.200 -0.086 0.000 2.274 106 E HA -0.196 4.154 4.350 -0.000 0.000 0.194 106 E C 2.057 178.635 176.600 -0.036 0.000 0.996 106 E CA 0.991 57.357 56.400 -0.058 0.000 0.840 106 E CB -0.194 29.473 29.700 -0.055 0.000 0.772 106 E HN 0.390 nan 8.360 nan 0.000 0.491 107 I N 1.358 121.907 120.570 -0.036 0.000 2.852 107 I HA 0.028 4.198 4.170 -0.000 0.000 0.264 107 I C 2.217 178.333 176.117 -0.001 0.000 1.179 107 I CA 0.545 61.835 61.300 -0.017 0.000 1.480 107 I CB 0.087 38.068 38.000 -0.032 0.000 1.111 107 I HN 0.166 nan 8.210 nan 0.000 0.441 108 A N -0.268 122.543 122.820 -0.015 0.000 2.014 108 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 108 A C 2.249 179.829 177.584 -0.007 0.000 1.163 108 A CA 1.096 53.129 52.037 -0.007 0.000 0.652 108 A CB -0.406 18.583 19.000 -0.018 0.000 0.808 108 A HN 0.320 nan 8.150 nan 0.000 0.449 109 K N -0.359 120.031 120.400 -0.018 0.000 2.148 109 K HA -0.106 4.214 4.320 -0.000 0.000 0.204 109 K C 1.930 178.529 176.600 -0.003 0.000 1.050 109 K CA 1.098 57.375 56.287 -0.016 0.000 0.942 109 K CB -0.064 32.421 32.500 -0.025 0.000 0.724 109 K HN 0.419 nan 8.250 nan 0.000 0.446 110 Q N 0.513 120.317 119.800 0.007 0.000 2.291 110 Q HA -0.121 4.219 4.340 -0.000 0.000 0.205 110 Q C 1.605 177.621 176.000 0.027 0.000 0.970 110 Q CA 1.139 56.956 55.803 0.022 0.000 0.876 110 Q CB 0.148 28.912 28.738 0.044 0.000 0.935 110 Q HN 0.242 nan 8.270 nan 0.000 0.455 111 K N -0.187 120.228 120.400 0.025 0.000 2.334 111 K HA 0.142 4.462 4.320 -0.000 0.000 0.195 111 K C 1.872 178.480 176.600 0.012 0.000 1.045 111 K CA -0.037 56.266 56.287 0.027 0.000 1.004 111 K CB 0.210 32.731 32.500 0.034 0.000 0.837 111 K HN 0.022 nan 8.250 nan 0.000 0.510 112 M N 1.462 121.065 119.600 0.005 0.000 2.394 112 M HA 0.002 4.482 4.480 -0.000 0.000 0.264 112 M C -1.374 174.924 176.300 -0.004 0.000 1.073 112 M CA 0.731 56.031 55.300 -0.000 0.000 1.111 112 M CB -0.098 32.499 32.600 -0.004 0.000 1.401 112 M HN -0.108 nan 8.290 nan 0.000 0.448 113 P HA -0.068 nan 4.420 nan 0.000 0.242 113 P C -0.397 176.896 177.300 -0.012 0.000 1.198 113 P CA 1.205 64.299 63.100 -0.010 0.000 0.756 113 P CB -0.000 31.694 31.700 -0.009 0.000 0.911 114 D N -1.768 118.627 120.400 -0.009 0.000 2.135 114 D HA 0.081 4.721 4.640 -0.000 0.000 0.318 114 D C 0.952 177.247 176.300 -0.008 0.000 1.109 114 D CA -0.265 53.728 54.000 -0.012 0.000 0.952 114 D CB 0.098 40.891 40.800 -0.012 0.000 1.816 114 D HN 0.090 nan 8.370 nan 0.000 0.528 115 L N 3.007 124.229 121.223 -0.002 0.000 2.503 115 L HA -0.039 4.301 4.340 -0.000 0.000 0.287 115 L C 1.662 178.531 176.870 -0.002 0.000 1.252 115 L CA 0.152 54.993 54.840 0.001 0.000 0.835 115 L CB 0.633 42.695 42.059 0.006 0.000 1.099 115 L HN 0.097 nan 8.230 nan 0.000 0.516 116 N N 0.174 118.873 118.700 -0.000 0.000 2.405 116 N HA -0.059 4.681 4.740 -0.000 0.000 0.175 116 N C 0.318 175.828 175.510 -0.000 0.000 1.051 116 N CA 0.083 53.132 53.050 -0.002 0.000 0.899 116 N CB -0.374 38.112 38.487 -0.001 0.000 1.000 116 N HN 0.522 nan 8.380 nan 0.000 0.451 117 T N 1.773 116.328 114.554 0.003 0.000 2.891 117 T HA -0.027 4.323 4.350 -0.000 0.000 0.296 117 T C 1.470 176.171 174.700 0.002 0.000 1.025 117 T CA 0.913 63.016 62.100 0.004 0.000 1.149 117 T CB 0.897 69.769 68.868 0.007 0.000 1.007 117 T HN 0.505 nan 8.240 nan 0.000 0.528 118 T N 1.463 116.018 114.554 0.002 0.000 2.588 118 T HA -0.087 4.263 4.350 -0.000 0.000 0.261 118 T C 0.704 175.404 174.700 -0.000 0.000 1.069 118 T CA 0.971 63.071 62.100 0.001 0.000 1.172 118 T CB -0.254 68.615 68.868 0.002 0.000 0.863 118 T HN 0.754 nan 8.240 nan 0.000 0.408 119 D N 0.734 121.135 120.400 0.002 0.000 2.268 119 D HA 0.273 4.913 4.640 -0.000 0.000 0.249 119 D C 0.738 177.037 176.300 -0.002 0.000 1.008 119 D CA -1.064 52.936 54.000 -0.000 0.000 0.939 119 D CB 1.550 42.352 40.800 0.003 0.000 1.170 119 D HN 0.159 nan 8.370 nan 0.000 0.468 120 L N 0.074 121.291 121.223 -0.009 0.000 2.478 120 L HA 0.044 4.384 4.340 -0.000 0.000 0.223 120 L C 1.938 178.800 176.870 -0.013 0.000 1.140 120 L CA 1.161 55.990 54.840 -0.018 0.000 0.842 120 L CB -0.476 41.562 42.059 -0.036 0.000 0.953 120 L HN 0.603 nan 8.230 nan 0.000 0.452 121 E N -0.733 119.468 120.200 0.001 0.000 2.107 121 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 121 E C 2.052 178.676 176.600 0.041 0.000 0.982 121 E CA 0.853 57.267 56.400 0.024 0.000 0.809 121 E CB 0.033 29.752 29.700 0.032 0.000 0.756 121 E HN 0.582 nan 8.360 nan 0.000 0.459 122 A N 0.622 123.459 122.820 0.028 0.000 2.067 122 A HA 0.142 4.462 4.320 -0.000 0.000 0.217 122 A C 2.094 179.696 177.584 0.029 0.000 1.156 122 A CA 1.000 53.056 52.037 0.031 0.000 0.683 122 A CB -0.125 18.888 19.000 0.022 0.000 0.808 122 A HN 0.292 nan 8.150 nan 0.000 0.455 123 A N -0.699 122.133 122.820 0.020 0.000 2.238 123 A HA 0.506 4.826 4.320 -0.000 0.000 0.208 123 A C 1.962 179.559 177.584 0.020 0.000 1.177 123 A CA 1.069 53.115 52.037 0.016 0.000 0.804 123 A CB -0.511 18.492 19.000 0.004 0.000 0.823 123 A HN 0.729 nan 8.150 nan 0.000 0.482 124 A N 0.179 123.021 122.820 0.037 0.000 1.911 124 A HA 0.081 4.401 4.320 -0.000 0.000 0.212 124 A C 2.112 179.754 177.584 0.097 0.000 1.189 124 A CA 1.002 53.078 52.037 0.066 0.000 0.639 124 A CB -0.214 18.852 19.000 0.109 0.000 0.839 124 A HN 0.400 nan 8.150 nan 0.000 0.449 125 R N -0.523 120.029 120.500 0.085 0.000 2.115 125 R HA 0.105 4.445 4.340 -0.000 0.000 0.226 125 R C 2.106 178.438 176.300 0.053 0.000 1.100 125 R CA 1.486 57.630 56.100 0.073 0.000 0.980 125 R CB -0.466 29.869 30.300 0.059 0.000 0.875 125 R HN 0.566 nan 8.270 nan 0.000 0.445 126 M N -0.299 119.327 119.600 0.044 0.000 2.099 126 M HA -0.125 4.355 4.480 -0.000 0.000 0.262 126 M C 1.560 177.882 176.300 0.037 0.000 1.067 126 M CA 1.399 56.720 55.300 0.035 0.000 1.124 126 M CB -0.170 32.447 32.600 0.028 0.000 1.353 126 M HN 0.036 nan 8.290 nan 0.000 0.410 127 I N 0.204 120.797 120.570 0.038 0.000 2.439 127 I HA -0.104 4.066 4.170 -0.000 0.000 0.251 127 I C 2.673 178.817 176.117 0.045 0.000 1.139 127 I CA 1.196 62.518 61.300 0.037 0.000 1.438 127 I CB -1.761 36.256 38.000 0.028 0.000 1.085 127 I HN 0.198 nan 8.210 nan 0.000 0.427 128 A N 1.254 124.111 122.820 0.062 0.000 1.898 128 A HA -0.041 4.279 4.320 -0.000 0.000 0.216 128 A C 2.498 180.113 177.584 0.051 0.000 1.181 128 A CA 1.717 53.797 52.037 0.072 0.000 0.620 128 A CB -1.272 17.791 19.000 0.105 0.000 0.819 128 A HN 0.406 nan 8.150 nan 0.000 0.442 129 G N -0.040 108.787 108.800 0.045 0.000 2.422 129 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 129 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 129 G C 1.966 176.883 174.900 0.030 0.000 1.140 129 G CA 1.741 46.861 45.100 0.034 0.000 0.775 129 G HN 0.818 nan 8.290 nan 0.000 0.545 130 S N 1.158 116.876 115.700 0.031 0.000 2.368 130 S HA 0.184 4.654 4.470 -0.000 0.000 0.224 130 S C 2.595 177.212 174.600 0.027 0.000 1.029 130 S CA 1.399 59.616 58.200 0.029 0.000 0.988 130 S CB -0.472 62.747 63.200 0.031 0.000 0.838 130 S HN 0.538 nan 8.310 nan 0.000 0.462 131 A N 2.219 125.057 122.820 0.030 0.000 2.015 131 A HA 0.033 4.353 4.320 -0.000 0.000 0.219 131 A C 2.329 179.929 177.584 0.027 0.000 1.163 131 A CA 0.973 53.027 52.037 0.027 0.000 0.646 131 A CB -0.525 18.494 19.000 0.031 0.000 0.806 131 A HN 0.592 nan 8.150 nan 0.000 0.448 132 R N 0.134 120.650 120.500 0.027 0.000 2.082 132 R HA -0.042 4.298 4.340 -0.000 0.000 0.228 132 R C 0.903 177.216 176.300 0.020 0.000 1.140 132 R CA 1.533 57.647 56.100 0.023 0.000 0.920 132 R CB -0.606 29.707 30.300 0.022 0.000 0.828 132 R HN 0.351 nan 8.270 nan 0.000 0.430 133 S N 1.296 117.008 115.700 0.020 0.000 3.864 133 S HA 0.098 4.568 4.470 -0.000 0.000 0.202 133 S C 0.805 175.416 174.600 0.018 0.000 1.402 133 S CA 0.135 58.346 58.200 0.017 0.000 1.072 133 S CB -0.134 63.076 63.200 0.016 0.000 1.383 133 S HN 0.397 nan 8.310 nan 0.000 0.458 134 M N -1.704 117.908 119.600 0.020 0.000 2.477 134 M HA 0.341 4.821 4.480 -0.000 0.000 0.457 134 M C 0.420 176.735 176.300 0.025 0.000 1.097 134 M CA 0.164 55.476 55.300 0.021 0.000 1.005 134 M CB 0.143 32.756 32.600 0.021 0.000 2.114 134 M HN 0.267 nan 8.290 nan 0.000 0.710 135 G N 1.658 110.474 108.800 0.025 0.000 2.356 135 G HA2 0.033 3.993 3.960 -0.000 0.000 0.233 135 G HA3 0.033 3.993 3.960 -0.000 0.000 0.233 135 G C -0.693 174.222 174.900 0.025 0.000 1.105 135 G CA 0.072 45.190 45.100 0.028 0.000 0.861 135 G HN 1.319 nan 8.290 nan 0.000 0.493 136 V N -1.093 118.834 119.914 0.022 0.000 2.809 136 V HA 0.662 4.782 4.120 -0.000 0.000 0.290 136 V C -0.346 175.762 176.094 0.023 0.000 1.305 136 V CA -0.278 62.034 62.300 0.021 0.000 0.939 136 V CB 1.608 33.443 31.823 0.020 0.000 1.081 136 V HN 0.484 nan 8.190 nan 0.000 0.439 137 E N 3.344 123.556 120.200 0.021 0.000 2.601 137 E HA 0.870 5.220 4.350 -0.000 0.000 0.250 137 E C -0.443 176.175 176.600 0.030 0.000 1.099 137 E CA -0.120 56.293 56.400 0.022 0.000 0.968 137 E CB 2.124 31.831 29.700 0.011 0.000 1.290 137 E HN 0.947 nan 8.360 nan 0.000 0.505 138 V N -2.979 116.953 119.914 0.030 0.000 3.069 138 V HA 0.805 4.925 4.120 -0.000 0.000 0.312 138 V C -1.114 174.993 176.094 0.022 0.000 1.369 138 V CA -0.958 61.372 62.300 0.051 0.000 1.047 138 V CB 1.484 33.370 31.823 0.104 0.000 1.098 138 V HN 0.491 nan 8.190 nan 0.000 0.473 139 V N -2.432 117.506 119.914 0.040 0.000 2.891 139 V HA 1.035 5.155 4.120 -0.000 0.000 0.304 139 V C -0.073 175.971 176.094 -0.085 0.000 1.171 139 V CA 0.299 62.583 62.300 -0.026 0.000 0.943 139 V CB 0.787 32.614 31.823 0.007 0.000 1.037 139 V HN 1.774 nan 8.190 nan 0.000 0.427 140 G N 0.772 109.370 108.800 -0.337 0.000 2.725 140 G HA2 0.933 4.893 3.960 -0.000 0.000 0.288 140 G HA3 0.933 4.893 3.960 -0.000 0.000 0.288 140 G C -0.103 174.572 174.900 -0.376 0.000 1.399 140 G CA 0.008 44.651 45.100 -0.760 0.000 0.859 140 G HN 1.511 nan 8.290 nan 0.000 0.479 141 A N -0.720 121.947 122.820 -0.253 0.000 1.704 141 A HA 0.490 4.810 4.320 -0.000 0.000 0.211 141 A C -0.262 177.298 177.584 -0.041 0.000 1.792 141 A CA 0.974 52.965 52.037 -0.078 0.000 1.264 141 A CB -0.751 18.272 19.000 0.038 0.000 1.235 141 A HN 0.483 nan 8.150 nan 0.000 0.440 142 P HA 0.171 nan 4.420 nan 0.000 0.212 142 P C 0.607 177.927 177.300 0.035 0.000 1.180 142 P CA 1.331 64.498 63.100 0.112 0.000 0.902 142 P CB 0.004 31.863 31.700 0.265 0.000 0.778 143 E N -2.016 118.198 120.200 0.024 0.000 3.304 143 E HA -0.270 4.080 4.350 -0.000 0.000 0.365 143 E C 1.222 177.848 176.600 0.043 0.000 1.512 143 E CA 1.528 57.901 56.400 -0.045 0.000 1.642 143 E CB -1.690 27.895 29.700 -0.192 0.000 1.738 143 E HN 0.031 nan 8.360 nan 0.000 0.483 144 V N 0.500 120.415 119.914 0.001 0.000 2.346 144 V HA -0.155 3.965 4.120 -0.000 0.000 0.244 144 V C 1.898 178.004 176.094 0.021 0.000 1.037 144 V CA 3.058 65.368 62.300 0.016 0.000 1.029 144 V CB -0.275 31.547 31.823 -0.001 0.000 0.663 144 V HN 0.709 nan 8.190 nan 0.000 0.454 145 K N -0.933 119.474 120.400 0.011 0.000 8.366 145 K HA -0.295 4.024 4.320 -0.000 0.000 0.372 145 K C 0.581 177.185 176.600 0.007 0.000 0.837 145 K CA 1.670 57.965 56.287 0.013 0.000 1.334 145 K CB -1.919 30.595 32.500 0.023 0.000 0.741 145 K HN 0.647 nan 8.250 nan 0.000 0.960 146 D N -0.778 119.628 120.400 0.010 0.000 4.111 146 D HA -0.171 4.469 4.640 -0.000 0.000 0.290 146 D C -0.306 175.997 176.300 0.005 0.000 2.255 146 D CA 2.032 56.036 54.000 0.007 0.000 1.109 146 D CB -0.894 39.909 40.800 0.005 0.000 1.034 146 D HN 0.875 nan 8.370 nan 0.000 1.222 147 A N 0.000 122.822 122.820 0.003 0.000 2.254 147 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 147 A CA 0.000 52.038 52.037 0.002 0.000 0.836 147 A CB 0.000 19.001 19.000 0.002 0.000 0.831 147 A HN 0.000 nan 8.150 nan 0.000 0.486