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 2x9s_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 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.304 55.300 0.007 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 K N 2.001 122.401 120.400 -0.000 0.000 3.668 2 K HA 0.622 4.942 4.320 0.000 0.000 0.305 2 K C -0.446 176.151 176.600 -0.005 0.000 1.158 2 K CA 0.318 56.604 56.287 -0.001 0.000 1.442 2 K CB 0.973 33.472 32.500 -0.001 0.000 3.241 2 K HN 0.588 nan 8.250 nan 0.000 0.985 3 K N -0.277 120.115 120.400 -0.015 0.000 2.312 3 K HA 0.583 4.903 4.320 0.000 0.000 0.236 3 K C -1.042 175.537 176.600 -0.035 0.000 1.079 3 K CA -1.060 55.217 56.287 -0.018 0.000 0.900 3 K CB 2.004 34.499 32.500 -0.009 0.000 1.297 3 K HN 0.087 nan 8.250 nan 0.000 0.498 4 V N -0.391 119.502 119.914 -0.034 0.000 3.139 4 V HA 0.300 4.420 4.120 0.000 0.000 0.310 4 V C 0.300 176.365 176.094 -0.049 0.000 1.260 4 V CA -0.376 61.898 62.300 -0.042 0.000 1.064 4 V CB 1.799 33.604 31.823 -0.030 0.000 1.160 4 V HN 0.621 nan 8.190 nan 0.000 0.470 5 V N 0.835 120.719 119.914 -0.049 0.000 3.069 5 V HA -0.148 3.972 4.120 0.000 0.000 0.176 5 V C 0.054 176.111 176.094 -0.060 0.000 0.580 5 V CA 1.706 63.978 62.300 -0.047 0.000 1.217 5 V CB -1.297 30.509 31.823 -0.028 0.000 1.321 5 V HN 2.668 nan 8.190 nan 0.000 1.136 6 A N -1.380 121.393 122.820 -0.079 0.000 1.888 6 A HA 0.567 4.887 4.320 0.000 0.000 0.234 6 A C -0.541 176.980 177.584 -0.105 0.000 2.715 6 A CA 0.641 52.627 52.037 -0.086 0.000 2.097 6 A CB -0.517 18.427 19.000 -0.092 0.000 0.367 6 A HN 1.881 nan 8.150 nan 0.000 0.946 7 V N -1.897 117.975 119.914 -0.070 0.000 3.181 7 V HA 1.005 5.125 4.120 0.000 0.000 0.308 7 V C -0.341 175.752 176.094 -0.002 0.000 1.214 7 V CA -0.418 61.846 62.300 -0.059 0.000 1.053 7 V CB 1.814 33.596 31.823 -0.068 0.000 1.069 7 V HN 1.761 nan 8.190 nan 0.000 0.441 8 V N -0.509 119.398 119.914 -0.011 0.000 2.817 8 V HA 0.732 4.852 4.120 0.000 0.000 0.303 8 V C -0.937 175.143 176.094 -0.023 0.000 1.151 8 V CA -0.696 61.611 62.300 0.012 0.000 0.929 8 V CB 1.586 33.422 31.823 0.023 0.000 1.030 8 V HN 1.335 nan 8.190 nan 0.000 0.427 9 K N 4.920 125.315 120.400 -0.008 0.000 2.394 9 K HA 0.855 5.175 4.320 0.000 0.000 0.260 9 K C -1.092 175.506 176.600 -0.004 0.000 0.967 9 K CA -0.734 55.550 56.287 -0.006 0.000 0.855 9 K CB 1.855 34.357 32.500 0.003 0.000 1.101 9 K HN 0.761 nan 8.250 nan 0.000 0.433 10 L N -0.441 120.780 121.223 -0.004 0.000 2.257 10 L HA 0.474 4.814 4.340 0.000 0.000 0.257 10 L C -0.652 176.228 176.870 0.018 0.000 1.033 10 L CA -0.846 53.993 54.840 -0.002 0.000 0.835 10 L CB 1.030 43.076 42.059 -0.022 0.000 1.398 10 L HN 0.710 nan 8.230 nan 0.000 0.429 11 Q N 0.792 120.599 119.800 0.012 0.000 2.849 11 Q HA 0.524 4.864 4.340 0.000 0.000 0.289 11 Q C -0.848 175.159 176.000 0.012 0.000 1.012 11 Q CA -0.488 55.325 55.803 0.017 0.000 0.899 11 Q CB 0.481 29.223 28.738 0.007 0.000 1.235 11 Q HN 0.613 nan 8.270 nan 0.000 0.457 12 L N 1.788 123.033 121.223 0.037 0.000 2.527 12 L HA -0.078 4.262 4.340 0.000 0.000 0.308 12 L C -1.262 175.627 176.870 0.031 0.000 1.294 12 L CA -0.517 54.347 54.840 0.040 0.000 0.838 12 L CB -0.341 41.784 42.059 0.111 0.000 1.077 12 L HN 0.377 nan 8.230 nan 0.000 0.552 13 P HA 0.173 nan 4.420 nan 0.000 0.313 13 P C -0.963 176.344 177.300 0.012 0.000 1.419 13 P CA 0.100 63.207 63.100 0.012 0.000 0.842 13 P CB 0.448 32.158 31.700 0.017 0.000 2.041 14 A N -2.489 120.334 122.820 0.006 0.000 2.528 14 A HA 0.537 4.857 4.320 0.000 0.000 0.306 14 A C 0.106 177.668 177.584 -0.036 0.000 1.042 14 A CA 0.260 52.279 52.037 -0.030 0.000 0.950 14 A CB 0.253 19.215 19.000 -0.064 0.000 1.374 14 A HN 0.809 nan 8.150 nan 0.000 0.387 15 G N 2.144 110.904 108.800 -0.065 0.000 3.211 15 G HA2 -0.031 3.929 3.960 0.000 0.000 0.206 15 G HA3 -0.031 3.929 3.960 0.000 0.000 0.206 15 G C 0.148 175.018 174.900 -0.050 0.000 1.418 15 G CA 0.469 45.531 45.100 -0.064 0.000 0.958 15 G HN 1.770 nan 8.290 nan 0.000 0.567 16 K N 0.542 120.940 120.400 -0.003 0.000 2.375 16 K HA 0.885 5.205 4.320 0.000 0.000 0.249 16 K C -0.751 175.899 176.600 0.083 0.000 0.942 16 K CA -0.379 55.924 56.287 0.027 0.000 0.806 16 K CB 2.328 34.833 32.500 0.007 0.000 1.227 16 K HN 1.949 nan 8.250 nan 0.000 0.430 17 A N 1.332 124.223 122.820 0.118 0.000 2.411 17 A HA 0.475 4.795 4.320 0.000 0.000 0.303 17 A C -0.493 177.094 177.584 0.006 0.000 1.038 17 A CA -0.440 51.639 52.037 0.070 0.000 1.011 17 A CB 0.468 19.527 19.000 0.099 0.000 1.505 17 A HN 0.753 nan 8.150 nan 0.000 0.380 18 T N 1.290 115.829 114.554 -0.024 0.000 3.491 18 T HA 0.208 4.558 4.350 0.000 0.000 0.284 18 T C -1.306 173.374 174.700 -0.033 0.000 0.905 18 T CA 0.913 62.996 62.100 -0.028 0.000 1.017 18 T CB -0.925 67.944 68.868 0.001 0.000 1.202 18 T HN 0.528 nan 8.240 nan 0.000 0.518 19 P HA 0.338 nan 4.420 nan 0.000 0.316 19 P C 0.569 177.847 177.300 -0.036 0.000 1.413 19 P CA 0.568 63.653 63.100 -0.026 0.000 0.828 19 P CB 0.233 31.921 31.700 -0.020 0.000 1.787 20 A N -2.316 120.484 122.820 -0.033 0.000 2.226 20 A HA 0.257 4.577 4.320 0.000 0.000 0.207 20 A C -0.965 176.596 177.584 -0.038 0.000 1.293 20 A CA 0.140 52.153 52.037 -0.039 0.000 0.968 20 A CB -1.499 17.481 19.000 -0.033 0.000 1.044 20 A HN 0.282 nan 8.150 nan 0.000 0.493 21 P HA -0.169 nan 4.420 nan 0.000 0.206 21 P C -1.282 175.998 177.300 -0.033 0.000 1.142 21 P CA 2.072 65.156 63.100 -0.028 0.000 0.946 21 P CB -0.959 30.728 31.700 -0.022 0.000 0.777 22 P HA -0.102 nan 4.420 nan 0.000 0.208 22 P C 0.906 178.178 177.300 -0.047 0.000 1.189 22 P CA 1.526 64.603 63.100 -0.038 0.000 0.931 22 P CB -0.211 31.465 31.700 -0.039 0.000 0.783 23 V N -3.483 116.394 119.914 -0.063 0.000 3.686 23 V HA 0.173 4.293 4.120 0.000 0.000 0.299 23 V C 1.836 177.873 176.094 -0.094 0.000 1.607 23 V CA 0.414 62.667 62.300 -0.078 0.000 1.172 23 V CB -0.075 31.700 31.823 -0.081 0.000 0.972 23 V HN 0.180 nan 8.190 nan 0.000 0.442 24 G N 2.859 111.608 108.800 -0.085 0.000 2.656 24 G HA2 -0.251 3.709 3.960 0.000 0.000 0.223 24 G HA3 -0.251 3.709 3.960 0.000 0.000 0.223 24 G C 0.198 175.047 174.900 -0.086 0.000 1.130 24 G CA 2.081 47.130 45.100 -0.085 0.000 0.758 24 G HN 0.581 nan 8.290 nan 0.000 0.608 25 P HA 0.257 nan 4.420 nan 0.000 0.236 25 P C 1.920 179.143 177.300 -0.128 0.000 1.174 25 P CA 1.109 64.157 63.100 -0.086 0.000 0.840 25 P CB 0.240 31.903 31.700 -0.061 0.000 0.947 26 A N 1.721 124.453 122.820 -0.147 0.000 1.986 26 A HA -0.159 4.161 4.320 0.000 0.000 0.220 26 A C 2.219 179.571 177.584 -0.387 0.000 1.171 26 A CA 1.886 53.789 52.037 -0.222 0.000 0.640 26 A CB -1.644 17.253 19.000 -0.172 0.000 0.811 26 A HN 0.347 nan 8.150 nan 0.000 0.451 27 L N -3.389 117.656 121.223 -0.296 0.000 2.492 27 L HA 0.303 4.643 4.340 0.000 0.000 0.223 27 L C 1.932 178.652 176.870 -0.249 0.000 1.132 27 L CA 0.931 55.579 54.840 -0.321 0.000 0.850 27 L CB -0.619 41.273 42.059 -0.277 0.000 0.966 27 L HN 0.150 nan 8.230 nan 0.000 0.454 28 G N -0.400 108.285 108.800 -0.191 0.000 2.603 28 G HA2 -0.057 3.903 3.960 0.000 0.000 0.214 28 G HA3 -0.057 3.903 3.960 0.000 0.000 0.214 28 G C 1.451 176.309 174.900 -0.069 0.000 1.140 28 G CA 0.147 45.184 45.100 -0.105 0.000 0.800 28 G HN 0.452 nan 8.290 nan 0.000 0.533 29 Q N -0.197 119.538 119.800 -0.108 0.000 2.119 29 Q HA -0.052 4.288 4.340 0.000 0.000 0.201 29 Q C 1.416 177.527 176.000 0.184 0.000 0.972 29 Q CA 1.028 56.847 55.803 0.026 0.000 0.847 29 Q CB -0.127 28.643 28.738 0.052 0.000 0.903 29 Q HN 0.739 nan 8.270 nan 0.000 0.433 30 H N -0.914 118.132 119.070 -0.039 0.000 2.517 30 H HA 0.352 4.908 4.556 0.000 0.000 0.282 30 H C -0.024 175.281 175.328 -0.038 0.000 1.023 30 H CA -0.334 55.689 56.048 -0.041 0.000 1.169 30 H CB 0.591 30.320 29.762 -0.055 0.000 1.454 30 H HN 0.244 nan 8.280 nan 0.000 0.556 31 G N 0.608 109.446 108.800 0.062 0.000 3.445 31 G HA2 0.199 4.159 3.960 0.000 0.000 0.686 31 G HA3 0.199 4.159 3.960 0.000 0.000 0.686 31 G C -0.631 174.271 174.900 0.005 0.000 1.113 31 G CA -0.443 44.678 45.100 0.034 0.000 0.974 31 G HN 0.640 nan 8.290 nan 0.000 0.492 32 A N 2.662 125.482 122.820 0.000 0.000 2.483 32 A HA 0.939 5.259 4.320 0.000 0.000 0.306 32 A C -0.643 176.949 177.584 0.015 0.000 1.137 32 A CA -0.256 51.773 52.037 -0.014 0.000 0.626 32 A CB 0.914 19.854 19.000 -0.099 0.000 1.352 32 A HN 1.388 nan 8.150 nan 0.000 0.508 33 N N -1.206 117.505 118.700 0.018 0.000 2.972 33 N HA 0.492 5.232 4.740 0.000 0.000 0.262 33 N C -0.144 175.384 175.510 0.030 0.000 1.478 33 N CA -0.548 52.527 53.050 0.041 0.000 0.841 33 N CB 1.136 39.677 38.487 0.090 0.000 1.512 33 N HN 0.342 nan 8.380 nan 0.000 0.548 34 I N 0.607 121.199 120.570 0.036 0.000 3.526 34 I HA 0.024 4.194 4.170 0.000 0.000 0.294 34 I C 1.904 178.051 176.117 0.050 0.000 1.229 34 I CA 0.769 62.087 61.300 0.029 0.000 1.408 34 I CB -0.270 37.739 38.000 0.015 0.000 1.127 34 I HN 0.559 nan 8.210 nan 0.000 0.439 35 M N -0.849 118.790 119.600 0.065 0.000 2.495 35 M HA 0.205 4.685 4.480 0.000 0.000 0.237 35 M C 0.958 177.327 176.300 0.115 0.000 1.131 35 M CA 1.107 56.452 55.300 0.074 0.000 1.032 35 M CB -0.480 32.154 32.600 0.057 0.000 1.513 35 M HN 0.009 nan 8.290 nan 0.000 0.488 36 E N 0.132 120.432 120.200 0.168 0.000 2.340 36 E HA 0.177 4.527 4.350 0.000 0.000 0.198 36 E C -0.359 176.460 176.600 0.365 0.000 0.961 36 E CA 0.420 56.994 56.400 0.289 0.000 0.905 36 E CB 0.513 30.465 29.700 0.419 0.000 0.884 36 E HN 0.441 nan 8.360 nan 0.000 0.491 37 F N 1.321 121.255 119.950 -0.026 0.000 2.523 37 F HA 0.117 4.644 4.527 -0.000 0.000 0.322 37 F C 0.504 176.238 175.800 -0.109 0.000 1.361 37 F CA -0.613 57.303 58.000 -0.140 0.000 1.151 37 F CB 0.285 39.032 39.000 -0.422 0.000 1.391 37 F HN -0.233 nan 8.300 nan 0.000 0.566 38 V N -1.671 118.287 119.914 0.073 0.000 4.060 38 V HA 0.315 4.435 4.120 0.000 0.000 0.170 38 V C 1.248 177.456 176.094 0.189 0.000 1.358 38 V CA -0.046 62.328 62.300 0.123 0.000 1.213 38 V CB 0.243 32.098 31.823 0.053 0.000 1.269 38 V HN 0.103 nan 8.190 nan 0.000 0.591 39 K N 1.876 122.323 120.400 0.078 0.000 2.262 39 K HA 0.593 4.913 4.320 0.000 0.000 0.200 39 K C 1.573 178.160 176.600 -0.023 0.000 1.058 39 K CA 1.028 57.318 56.287 0.004 0.000 0.974 39 K CB 0.022 32.523 32.500 0.003 0.000 0.910 39 K HN 0.534 nan 8.250 nan 0.000 0.484 40 A N 0.477 123.316 122.820 0.033 0.000 2.916 40 A HA 0.182 4.502 4.320 0.000 0.000 0.254 40 A C 0.497 178.112 177.584 0.052 0.000 1.544 40 A CA 0.084 52.138 52.037 0.030 0.000 1.224 40 A CB -0.822 18.222 19.000 0.074 0.000 1.012 40 A HN 0.461 nan 8.150 nan 0.000 0.636 41 F N -1.595 118.221 119.950 -0.223 0.000 2.229 41 F HA 0.239 4.766 4.527 -0.000 0.000 0.319 41 F C 0.497 176.092 175.800 -0.341 0.000 0.865 41 F CA 0.162 57.893 58.000 -0.447 0.000 1.087 41 F CB -0.104 38.291 39.000 -1.008 0.000 1.159 41 F HN 0.153 nan 8.300 nan 0.000 0.669 42 N N 1.345 119.319 118.700 -1.209 0.000 2.535 42 N HA 0.184 4.924 4.740 0.000 0.000 0.203 42 N C 1.429 176.620 175.510 -0.531 0.000 1.301 42 N CA 0.787 53.156 53.050 -1.135 0.000 0.859 42 N CB 0.081 38.136 38.487 -0.720 0.000 1.055 42 N HN 0.526 nan 8.380 nan 0.000 0.457 43 A N -0.492 122.102 122.820 -0.376 0.000 1.970 43 A HA 0.137 4.457 4.320 0.000 0.000 0.216 43 A C 2.163 179.654 177.584 -0.155 0.000 1.170 43 A CA 1.347 53.271 52.037 -0.189 0.000 0.645 43 A CB -0.416 18.523 19.000 -0.103 0.000 0.816 43 A HN 0.362 nan 8.150 nan 0.000 0.447 44 A N -1.272 121.438 122.820 -0.183 0.000 1.903 44 A HA 0.059 4.379 4.320 0.000 0.000 0.213 44 A C 2.193 179.692 177.584 -0.142 0.000 1.185 44 A CA 1.824 53.808 52.037 -0.089 0.000 0.628 44 A CB -0.959 18.055 19.000 0.023 0.000 0.830 44 A HN 0.350 nan 8.150 nan 0.000 0.446 45 T N 0.499 114.878 114.554 -0.292 0.000 2.915 45 T HA 0.040 4.390 4.350 0.000 0.000 0.269 45 T C 1.977 176.566 174.700 -0.184 0.000 1.071 45 T CA 1.201 63.154 62.100 -0.245 0.000 1.132 45 T CB -0.249 68.391 68.868 -0.381 0.000 0.878 45 T HN 0.528 nan 8.240 nan 0.000 0.479 46 A N 1.389 124.090 122.820 -0.199 0.000 2.119 46 A HA 0.004 4.324 4.320 0.000 0.000 0.217 46 A C 2.061 179.595 177.584 -0.083 0.000 1.153 46 A CA 1.113 53.070 52.037 -0.133 0.000 0.692 46 A CB -0.311 18.608 19.000 -0.135 0.000 0.799 46 A HN 0.406 nan 8.150 nan 0.000 0.458 47 N N -0.917 117.738 118.700 -0.075 0.000 2.428 47 N HA 0.051 4.791 4.740 0.000 0.000 0.181 47 N C 1.444 176.939 175.510 -0.025 0.000 1.028 47 N CA 0.904 53.931 53.050 -0.038 0.000 0.877 47 N CB -0.212 38.261 38.487 -0.023 0.000 1.064 47 N HN 0.187 nan 8.380 nan 0.000 0.434 48 M N 0.151 119.733 119.600 -0.030 0.000 2.530 48 M HA 0.116 4.596 4.480 0.000 0.000 0.261 48 M C 1.321 177.612 176.300 -0.015 0.000 1.067 48 M CA 1.114 56.406 55.300 -0.014 0.000 1.071 48 M CB -1.386 31.204 32.600 -0.017 0.000 1.405 48 M HN 0.321 nan 8.290 nan 0.000 0.478 49 G N 0.990 109.773 108.800 -0.028 0.000 3.299 49 G HA2 -0.266 3.694 3.960 0.000 0.000 0.251 49 G HA3 -0.266 3.694 3.960 0.000 0.000 0.251 49 G C -0.175 174.704 174.900 -0.034 0.000 1.741 49 G CA 0.415 45.503 45.100 -0.020 0.000 1.151 49 G HN 0.540 nan 8.290 nan 0.000 0.561 50 D N -2.033 118.348 120.400 -0.033 0.000 3.966 50 D HA 0.785 5.425 4.640 0.000 0.000 0.310 50 D C 1.306 177.547 176.300 -0.099 0.000 1.536 50 D CA 1.377 55.348 54.000 -0.049 0.000 0.980 50 D CB 0.191 40.978 40.800 -0.021 0.000 1.397 50 D HN 2.100 nan 8.370 nan 0.000 0.643 51 A N -0.209 122.547 122.820 -0.106 0.000 5.251 51 A HA -0.266 4.054 4.320 0.000 0.000 0.334 51 A C 0.333 177.732 177.584 -0.309 0.000 1.764 51 A CA 1.627 53.521 52.037 -0.238 0.000 0.708 51 A CB -1.929 16.803 19.000 -0.446 0.000 1.420 51 A HN 1.118 nan 8.150 nan 0.000 0.394 52 I N 0.109 120.352 120.570 -0.546 0.000 2.603 52 I HA 0.606 4.776 4.170 0.000 0.000 0.300 52 I C -0.465 175.522 176.117 -0.217 0.000 1.017 52 I CA -0.371 60.722 61.300 -0.345 0.000 1.098 52 I CB 1.974 39.752 38.000 -0.369 0.000 1.279 52 I HN 1.209 nan 8.210 nan 0.000 0.437 53 V N 4.580 124.442 119.914 -0.086 0.000 2.443 53 V HA 0.471 4.591 4.120 0.000 0.000 0.272 53 V C -2.398 173.715 176.094 0.032 0.000 1.002 53 V CA -1.453 60.839 62.300 -0.013 0.000 0.840 53 V CB 0.738 32.575 31.823 0.024 0.000 1.042 53 V HN 0.660 nan 8.190 nan 0.000 0.446 54 P HA 0.041 nan 4.420 nan 0.000 0.290 54 P C 0.312 177.655 177.300 0.071 0.000 1.584 54 P CA 0.395 63.521 63.100 0.043 0.000 0.813 54 P CB 0.068 31.791 31.700 0.038 0.000 1.775 55 V N 1.080 121.059 119.914 0.109 0.000 2.649 55 V HA 0.097 4.217 4.120 0.000 0.000 0.292 55 V C 1.154 177.334 176.094 0.144 0.000 1.055 55 V CA -0.048 62.348 62.300 0.160 0.000 1.023 55 V CB 0.887 32.867 31.823 0.262 0.000 0.992 55 V HN 0.308 nan 8.190 nan 0.000 0.480 56 E N 4.897 125.167 120.200 0.117 0.000 2.586 56 E HA 0.797 5.146 4.350 0.000 0.000 0.232 56 E C -1.084 175.510 176.600 -0.010 0.000 0.854 56 E CA -0.999 55.429 56.400 0.047 0.000 0.938 56 E CB 2.044 31.757 29.700 0.022 0.000 1.518 56 E HN 0.431 nan 8.360 nan 0.000 0.400 57 I N -0.594 119.926 120.570 -0.083 0.000 3.074 57 I HA 0.419 4.589 4.170 0.000 0.000 0.310 57 I C -1.015 175.047 176.117 -0.093 0.000 1.153 57 I CA -0.926 60.274 61.300 -0.166 0.000 0.993 57 I CB 2.770 40.562 38.000 -0.346 0.000 1.237 57 I HN 0.438 nan 8.210 nan 0.000 0.443 58 T N 3.737 118.245 114.554 -0.077 0.000 3.293 58 T HA 0.481 4.831 4.350 0.000 0.000 0.320 58 T C -0.671 173.890 174.700 -0.231 0.000 0.995 58 T CA -0.331 61.681 62.100 -0.146 0.000 1.041 58 T CB 1.083 69.865 68.868 -0.144 0.000 1.058 58 T HN 0.133 nan 8.240 nan 0.000 0.453 59 I N 2.591 123.008 120.570 -0.255 0.000 2.532 59 I HA 0.351 4.521 4.170 0.000 0.000 0.292 59 I C 0.223 176.094 176.117 -0.409 0.000 1.014 59 I CA -0.111 61.070 61.300 -0.197 0.000 1.340 59 I CB 0.631 38.593 38.000 -0.064 0.000 1.422 59 I HN 0.694 nan 8.210 nan 0.000 0.528 60 Y N 3.079 123.416 120.300 0.061 0.000 2.448 60 Y HA 0.492 5.042 4.550 -0.000 0.000 0.257 60 Y C 1.154 177.071 175.900 0.028 0.000 1.089 60 Y CA 0.216 58.337 58.100 0.035 0.000 1.245 60 Y CB 0.192 38.665 38.460 0.022 0.000 1.282 60 Y HN 0.656 nan 8.280 nan 0.000 0.529 61 A N 1.565 124.478 122.820 0.154 0.000 3.232 61 A HA -0.170 4.150 4.320 0.000 0.000 0.238 61 A C 0.142 177.784 177.584 0.096 0.000 1.344 61 A CA 1.159 53.257 52.037 0.101 0.000 0.875 61 A CB -2.084 16.961 19.000 0.076 0.000 1.070 61 A HN 0.598 nan 8.150 nan 0.000 0.653 62 D N -1.751 118.718 120.400 0.114 0.000 3.091 62 D HA 0.167 4.807 4.640 0.000 0.000 0.306 62 D C 0.450 176.791 176.300 0.068 0.000 1.660 62 D CA 0.152 54.196 54.000 0.073 0.000 0.795 62 D CB -0.610 40.218 40.800 0.046 0.000 1.331 62 D HN 0.699 nan 8.370 nan 0.000 0.490 63 R N -0.672 119.895 120.500 0.112 0.000 3.989 63 R HA -0.151 4.189 4.340 0.000 0.000 0.377 63 R C -0.015 176.301 176.300 0.027 0.000 1.158 63 R CA 1.125 57.308 56.100 0.140 0.000 1.035 63 R CB -2.520 27.836 30.300 0.094 0.000 1.557 63 R HN 0.321 nan 8.270 nan 0.000 0.551 64 S N -0.021 115.697 115.700 0.030 0.000 2.608 64 S HA 0.836 5.306 4.470 0.000 0.000 0.291 64 S C -0.598 174.097 174.600 0.159 0.000 1.146 64 S CA -0.640 57.462 58.200 -0.164 0.000 1.043 64 S CB 0.901 64.049 63.200 -0.087 0.000 1.037 64 S HN 0.270 nan 8.310 nan 0.000 0.520 65 F N -0.822 119.364 119.950 0.393 0.000 2.744 65 F HA 0.420 4.947 4.527 -0.000 0.000 0.311 65 F C -0.632 175.418 175.800 0.416 0.000 1.144 65 F CA -1.010 57.208 58.000 0.363 0.000 0.938 65 F CB 0.909 39.974 39.000 0.109 0.000 1.292 65 F HN 0.250 nan 8.300 nan 0.000 0.444 66 T N 2.758 117.614 114.554 0.502 0.000 3.355 66 T HA 0.264 4.614 4.350 0.000 0.000 0.376 66 T C -0.184 174.620 174.700 0.174 0.000 1.683 66 T CA -0.384 61.853 62.100 0.228 0.000 1.269 66 T CB -1.007 67.941 68.868 0.134 0.000 1.158 66 T HN 0.494 nan 8.240 nan 0.000 0.703 67 F N 0.504 120.639 119.950 0.309 0.000 2.575 67 F HA 0.287 4.814 4.527 0.000 0.000 0.380 67 F C 0.149 176.070 175.800 0.201 0.000 1.153 67 F CA -1.378 56.780 58.000 0.264 0.000 1.360 67 F CB -1.477 37.783 39.000 0.433 0.000 1.722 67 F HN 0.017 nan 8.300 nan 0.000 0.647 68 V N 1.779 121.714 119.914 0.035 0.000 2.377 68 V HA -0.024 4.096 4.120 0.000 0.000 0.254 68 V C 0.929 177.076 176.094 0.088 0.000 1.060 68 V CA 0.010 62.311 62.300 0.003 0.000 1.068 68 V CB -0.805 31.011 31.823 -0.011 0.000 1.113 68 V HN 0.637 nan 8.190 nan 0.000 0.484 69 T N 6.154 120.781 114.554 0.121 0.000 2.855 69 T HA 0.256 4.606 4.350 0.000 0.000 0.314 69 T C 0.186 174.936 174.700 0.082 0.000 1.077 69 T CA 0.087 62.267 62.100 0.132 0.000 1.095 69 T CB 0.620 69.570 68.868 0.137 0.000 0.987 69 T HN 0.676 nan 8.240 nan 0.000 0.546 70 K N 0.266 120.713 120.400 0.077 0.000 2.439 70 K HA 0.503 4.823 4.320 0.000 0.000 0.260 70 K C -0.659 175.973 176.600 0.053 0.000 1.032 70 K CA -0.939 55.382 56.287 0.057 0.000 0.882 70 K CB 1.518 34.050 32.500 0.053 0.000 1.420 70 K HN 0.389 nan 8.250 nan 0.000 0.455 71 T N 3.164 117.748 114.554 0.050 0.000 2.856 71 T HA 0.235 4.585 4.350 0.000 0.000 0.292 71 T C -2.535 172.206 174.700 0.067 0.000 0.980 71 T CA -1.343 60.791 62.100 0.056 0.000 1.091 71 T CB 0.879 69.780 68.868 0.054 0.000 0.936 71 T HN 0.230 nan 8.240 nan 0.000 0.503 72 P HA -0.004 nan 4.420 nan 0.000 0.261 72 P C -2.433 174.953 177.300 0.144 0.000 1.158 72 P CA -0.674 62.493 63.100 0.113 0.000 0.758 72 P CB -0.388 31.452 31.700 0.234 0.000 0.763 73 P HA -0.080 nan 4.420 nan 0.000 0.264 73 P C 0.545 177.920 177.300 0.125 0.000 1.183 73 P CA 0.509 63.672 63.100 0.106 0.000 0.763 73 P CB 0.349 32.101 31.700 0.088 0.000 0.807 74 A N 2.767 125.631 122.820 0.073 0.000 2.234 74 A HA -0.150 4.170 4.320 0.000 0.000 0.216 74 A C 1.958 179.563 177.584 0.036 0.000 1.167 74 A CA 1.657 53.721 52.037 0.045 0.000 0.698 74 A CB -1.077 17.937 19.000 0.024 0.000 0.779 74 A HN 0.515 nan 8.150 nan 0.000 0.475 75 S N -2.009 113.729 115.700 0.064 0.000 2.406 75 S HA -0.032 4.438 4.470 0.000 0.000 0.224 75 S C 1.740 176.385 174.600 0.075 0.000 1.030 75 S CA 1.115 59.349 58.200 0.057 0.000 0.958 75 S CB -0.412 62.826 63.200 0.065 0.000 0.811 75 S HN 0.849 nan 8.310 nan 0.000 0.489 76 Y N 2.288 122.591 120.300 0.005 0.000 2.230 76 Y HA 0.196 4.746 4.550 0.000 0.000 0.294 76 Y C 1.730 177.633 175.900 0.005 0.000 1.120 76 Y CA 0.800 58.903 58.100 0.006 0.000 1.129 76 Y CB -0.585 37.880 38.460 0.009 0.000 1.040 76 Y HN 0.021 nan 8.280 nan 0.000 0.519 77 L N 0.697 121.746 121.223 -0.289 0.000 2.357 77 L HA -0.273 4.067 4.340 0.000 0.000 0.220 77 L C 2.128 178.818 176.870 -0.299 0.000 1.123 77 L CA 1.338 55.957 54.840 -0.368 0.000 0.782 77 L CB -0.555 41.477 42.059 -0.044 0.000 0.910 77 L HN 0.451 nan 8.230 nan 0.000 0.442 78 I N -0.328 120.116 120.570 -0.211 0.000 2.716 78 I HA -0.163 4.007 4.170 0.000 0.000 0.259 78 I C 2.484 178.507 176.117 -0.158 0.000 1.172 78 I CA 0.415 61.629 61.300 -0.142 0.000 1.478 78 I CB -0.092 37.859 38.000 -0.080 0.000 1.104 78 I HN 0.338 nan 8.210 nan 0.000 0.439 79 R N 1.379 121.750 120.500 -0.214 0.000 2.235 79 R HA -0.068 4.272 4.340 0.000 0.000 0.213 79 R C 1.703 177.898 176.300 -0.175 0.000 1.059 79 R CA 1.055 57.059 56.100 -0.160 0.000 0.997 79 R CB -0.623 29.604 30.300 -0.122 0.000 0.884 79 R HN 0.196 nan 8.270 nan 0.000 0.462 80 K N 0.604 120.844 120.400 -0.268 0.000 2.044 80 K HA 0.136 4.456 4.320 0.000 0.000 0.204 80 K C 2.256 178.790 176.600 -0.110 0.000 1.049 80 K CA 1.141 57.313 56.287 -0.191 0.000 0.945 80 K CB -0.187 32.169 32.500 -0.241 0.000 0.724 80 K HN 0.263 nan 8.250 nan 0.000 0.440 81 A N 1.505 124.260 122.820 -0.109 0.000 1.877 81 A HA -0.119 4.201 4.320 0.000 0.000 0.216 81 A C 2.303 179.857 177.584 -0.049 0.000 1.186 81 A CA 2.048 54.046 52.037 -0.065 0.000 0.620 81 A CB -0.602 18.361 19.000 -0.061 0.000 0.822 81 A HN 0.338 nan 8.150 nan 0.000 0.443 82 A N -2.770 120.016 122.820 -0.057 0.000 1.862 82 A HA 0.426 4.746 4.320 0.000 0.000 0.211 82 A C 2.052 179.616 177.584 -0.033 0.000 1.220 82 A CA 1.885 53.898 52.037 -0.039 0.000 0.616 82 A CB -0.563 18.413 19.000 -0.040 0.000 0.878 82 A HN 1.714 nan 8.150 nan 0.000 0.453 83 G N -1.222 107.553 108.800 -0.042 0.000 2.905 83 G HA2 -0.095 3.865 3.960 0.000 0.000 0.196 83 G HA3 -0.095 3.865 3.960 0.000 0.000 0.196 83 G C 0.450 175.337 174.900 -0.022 0.000 1.044 83 G CA -0.211 44.871 45.100 -0.029 0.000 0.778 83 G HN 1.128 nan 8.290 nan 0.000 0.474 84 L N -0.020 121.191 121.223 -0.019 0.000 2.517 84 L HA 0.502 4.842 4.340 0.000 0.000 0.294 84 L C 1.141 178.009 176.870 -0.003 0.000 1.264 84 L CA 0.550 55.385 54.840 -0.008 0.000 0.839 84 L CB 0.243 42.298 42.059 -0.007 0.000 1.098 84 L HN 0.263 nan 8.230 nan 0.000 0.525 85 E N 0.645 120.851 120.200 0.010 0.000 2.127 85 E HA -0.025 4.325 4.350 0.000 0.000 0.191 85 E C 1.538 178.157 176.600 0.031 0.000 0.964 85 E CA 0.709 57.125 56.400 0.025 0.000 0.832 85 E CB 0.329 30.044 29.700 0.026 0.000 0.790 85 E HN 0.671 nan 8.360 nan 0.000 0.465 86 K N -0.834 119.578 120.400 0.021 0.000 2.167 86 K HA 0.207 4.527 4.320 0.000 0.000 0.214 86 K C 1.390 178.002 176.600 0.019 0.000 1.024 86 K CA 0.866 57.165 56.287 0.020 0.000 0.951 86 K CB 0.539 33.047 32.500 0.012 0.000 0.907 86 K HN 0.172 nan 8.250 nan 0.000 0.459 87 G N 0.123 108.932 108.800 0.016 0.000 4.020 87 G HA2 0.189 4.149 3.960 0.000 0.000 0.195 87 G HA3 0.189 4.149 3.960 0.000 0.000 0.195 87 G C -1.006 173.906 174.900 0.020 0.000 1.819 87 G CA -0.107 45.001 45.100 0.013 0.000 1.109 87 G HN 0.679 nan 8.290 nan 0.000 0.385 88 A N -1.345 121.497 122.820 0.035 0.000 2.588 88 A HA 0.584 4.904 4.320 0.000 0.000 0.305 88 A C -0.008 177.639 177.584 0.105 0.000 0.991 88 A CA 0.928 53.000 52.037 0.058 0.000 0.784 88 A CB -0.462 18.561 19.000 0.039 0.000 1.189 88 A HN 1.326 nan 8.150 nan 0.000 0.390 89 H N 1.315 120.385 119.070 0.001 0.000 2.421 89 H HA -0.011 4.545 4.556 0.000 0.000 0.298 89 H C 0.664 175.992 175.328 -0.000 0.000 1.087 89 H CA 1.832 57.881 56.048 0.001 0.000 1.330 89 H CB 0.040 29.802 29.762 0.001 0.000 1.388 89 H HN 0.628 nan 8.280 nan 0.000 0.526 90 K N 0.429 120.895 120.400 0.110 0.000 2.615 90 K HA 0.346 4.666 4.320 0.000 0.000 0.249 90 K C -3.037 173.570 176.600 0.012 0.000 0.977 90 K CA -1.910 54.391 56.287 0.022 0.000 0.833 90 K CB 2.662 35.117 32.500 -0.076 0.000 1.208 90 K HN -0.052 nan 8.250 nan 0.000 0.443 91 P HA 0.351 nan 4.420 nan 0.000 0.296 91 P C 0.309 177.605 177.300 -0.007 0.000 1.295 91 P CA 0.516 63.618 63.100 0.004 0.000 0.754 91 P CB 0.619 32.321 31.700 0.004 0.000 1.311 92 G N -0.574 108.220 108.800 -0.010 0.000 1.894 92 G HA2 -0.138 3.822 3.960 0.000 0.000 0.076 92 G HA3 -0.138 3.822 3.960 0.000 0.000 0.076 92 G C 0.664 175.555 174.900 -0.015 0.000 0.954 92 G CA 0.209 45.301 45.100 -0.014 0.000 1.214 92 G HN 0.648 nan 8.290 nan 0.000 0.409 93 R N 1.295 121.786 120.500 -0.014 0.000 2.316 93 R HA 0.250 4.590 4.340 0.000 0.000 0.201 93 R C -0.081 176.211 176.300 -0.012 0.000 0.888 93 R CA 0.619 56.710 56.100 -0.014 0.000 1.041 93 R CB 0.234 30.526 30.300 -0.012 0.000 1.115 93 R HN 0.425 nan 8.270 nan 0.000 0.559 94 E N 2.196 122.389 120.200 -0.010 0.000 2.179 94 E HA 0.258 4.608 4.350 0.000 0.000 0.275 94 E C -1.035 175.563 176.600 -0.005 0.000 0.945 94 E CA -0.336 56.059 56.400 -0.007 0.000 0.792 94 E CB 1.413 31.110 29.700 -0.006 0.000 1.125 94 E HN 0.096 nan 8.360 nan 0.000 0.397 95 K N 1.076 121.474 120.400 -0.004 0.000 2.578 95 K HA 0.108 4.428 4.320 0.000 0.000 0.269 95 K C -0.029 176.569 176.600 -0.002 0.000 0.941 95 K CA -0.554 55.732 56.287 -0.002 0.000 0.847 95 K CB 0.435 32.930 32.500 -0.008 0.000 1.397 95 K HN 0.163 nan 8.250 nan 0.000 0.422 96 V N -0.903 119.012 119.914 0.001 0.000 3.570 96 V HA 0.400 4.520 4.120 0.000 0.000 0.293 96 V C 0.530 176.621 176.094 -0.005 0.000 1.237 96 V CA 0.817 63.117 62.300 0.001 0.000 1.226 96 V CB -0.963 30.863 31.823 0.005 0.000 1.028 96 V HN 0.769 nan 8.190 nan 0.000 0.430 97 G N 0.144 108.938 108.800 -0.009 0.000 2.798 97 G HA2 0.804 4.764 3.960 0.000 0.000 0.286 97 G HA3 0.804 4.764 3.960 0.000 0.000 0.286 97 G C -1.131 173.758 174.900 -0.017 0.000 1.389 97 G CA -1.277 43.813 45.100 -0.015 0.000 0.894 97 G HN 0.304 nan 8.290 nan 0.000 0.488 98 R N -0.915 119.573 120.500 -0.020 0.000 2.668 98 R HA 0.573 4.913 4.340 0.000 0.000 0.272 98 R C -1.597 174.689 176.300 -0.024 0.000 1.019 98 R CA -0.772 55.317 56.100 -0.019 0.000 0.894 98 R CB 2.624 32.919 30.300 -0.008 0.000 1.228 98 R HN 0.384 nan 8.270 nan 0.000 0.460 99 I N 2.158 122.711 120.570 -0.029 0.000 2.563 99 I HA 0.102 4.272 4.170 0.000 0.000 0.281 99 I C 0.489 176.587 176.117 -0.031 0.000 1.110 99 I CA -0.478 60.802 61.300 -0.033 0.000 1.073 99 I CB 2.224 40.191 38.000 -0.054 0.000 1.215 99 I HN 0.761 nan 8.210 nan 0.000 0.460 100 T N 0.511 115.072 114.554 0.012 0.000 2.619 100 T HA 0.036 4.386 4.350 0.000 0.000 0.330 100 T C 1.020 175.765 174.700 0.075 0.000 1.037 100 T CA 0.242 62.383 62.100 0.069 0.000 1.005 100 T CB 0.779 69.711 68.868 0.107 0.000 1.084 100 T HN 0.498 nan 8.240 nan 0.000 0.521 101 W N 1.528 122.824 121.300 -0.006 0.000 2.322 101 W HA -0.045 4.615 4.660 0.000 0.000 0.326 101 W C 2.737 179.253 176.519 -0.005 0.000 1.224 101 W CA 1.622 58.964 57.345 -0.005 0.000 1.257 101 W CB -0.321 29.137 29.460 -0.003 0.000 1.174 101 W HN 0.869 nan 8.180 nan 0.000 0.460 102 E N 0.875 121.233 120.200 0.263 0.000 2.516 102 E HA -0.194 4.156 4.350 0.000 0.000 0.199 102 E C 1.625 178.274 176.600 0.082 0.000 1.069 102 E CA 1.098 57.585 56.400 0.145 0.000 0.876 102 E CB -0.597 29.167 29.700 0.107 0.000 0.843 102 E HN 0.412 nan 8.360 nan 0.000 0.530 103 Q N 1.016 120.857 119.800 0.069 0.000 2.224 103 Q HA -0.055 4.285 4.340 0.000 0.000 0.203 103 Q C 1.827 177.830 176.000 0.005 0.000 0.970 103 Q CA 1.249 57.068 55.803 0.026 0.000 0.865 103 Q CB 0.022 28.767 28.738 0.012 0.000 0.922 103 Q HN 0.203 nan 8.270 nan 0.000 0.445 104 V N 0.120 120.036 119.914 0.003 0.000 3.461 104 V HA -0.055 4.065 4.120 0.000 0.000 0.267 104 V C 0.964 177.062 176.094 0.007 0.000 1.186 104 V CA 0.666 62.957 62.300 -0.014 0.000 1.154 104 V CB -0.089 31.708 31.823 -0.043 0.000 0.802 104 V HN 0.260 nan 8.190 nan 0.000 0.474 105 L N -0.610 120.629 121.223 0.028 0.000 2.640 105 L HA 0.223 4.563 4.340 0.000 0.000 0.230 105 L C 1.935 178.819 176.870 0.024 0.000 1.123 105 L CA 0.802 55.662 54.840 0.032 0.000 0.900 105 L CB -0.326 41.764 42.059 0.052 0.000 1.146 105 L HN 0.266 nan 8.230 nan 0.000 0.484 106 E N -0.263 119.947 120.200 0.017 0.000 2.230 106 E HA -0.087 4.263 4.350 0.000 0.000 0.192 106 E C 1.726 178.330 176.600 0.007 0.000 0.987 106 E CA 0.627 57.033 56.400 0.011 0.000 0.841 106 E CB 0.173 29.875 29.700 0.004 0.000 0.783 106 E HN 0.316 nan 8.360 nan 0.000 0.481 107 I N 0.478 121.049 120.570 0.003 0.000 3.578 107 I HA 0.077 4.247 4.170 0.000 0.000 0.295 107 I C 1.823 177.947 176.117 0.012 0.000 1.280 107 I CA 0.193 61.495 61.300 0.003 0.000 1.347 107 I CB 0.128 38.123 38.000 -0.007 0.000 1.051 107 I HN -0.045 nan 8.210 nan 0.000 0.460 108 A N 1.064 123.893 122.820 0.014 0.000 2.070 108 A HA -0.193 4.127 4.320 0.000 0.000 0.220 108 A C 2.180 179.775 177.584 0.019 0.000 1.159 108 A CA 1.634 53.682 52.037 0.018 0.000 0.656 108 A CB -0.631 18.382 19.000 0.022 0.000 0.800 108 A HN 0.617 nan 8.150 nan 0.000 0.453 109 K N -1.448 118.963 120.400 0.019 0.000 2.404 109 K HA 0.147 4.467 4.320 0.000 0.000 0.194 109 K C 1.478 178.091 176.600 0.022 0.000 1.023 109 K CA 0.352 56.650 56.287 0.019 0.000 1.094 109 K CB 0.146 32.657 32.500 0.018 0.000 0.841 109 K HN 0.389 nan 8.250 nan 0.000 0.523 110 Q N 1.435 121.249 119.800 0.023 0.000 2.377 110 Q HA 0.143 4.483 4.340 0.000 0.000 0.193 110 Q C -0.003 176.015 176.000 0.030 0.000 0.986 110 Q CA 0.672 56.493 55.803 0.030 0.000 0.851 110 Q CB 0.419 29.177 28.738 0.034 0.000 0.986 110 Q HN 0.168 nan 8.270 nan 0.000 0.559 111 K N 1.127 121.544 120.400 0.028 0.000 2.292 111 K HA 0.204 4.524 4.320 0.000 0.000 0.290 111 K C 0.399 177.012 176.600 0.021 0.000 1.083 111 K CA 0.157 56.459 56.287 0.026 0.000 0.918 111 K CB 0.601 33.116 32.500 0.025 0.000 1.089 111 K HN 0.176 nan 8.250 nan 0.000 0.473 112 M N 1.580 121.193 119.600 0.021 0.000 1.957 112 M HA 0.106 4.586 4.480 0.000 0.000 0.281 112 M C -1.783 174.527 176.300 0.017 0.000 1.076 112 M CA -0.275 55.036 55.300 0.018 0.000 1.083 112 M CB -0.324 32.287 32.600 0.018 0.000 1.933 112 M HN 0.285 nan 8.290 nan 0.000 0.667 113 P HA -0.080 nan 4.420 nan 0.000 0.211 113 P C -0.260 177.049 177.300 0.016 0.000 1.119 113 P CA 1.248 64.359 63.100 0.018 0.000 0.815 113 P CB -0.112 31.600 31.700 0.020 0.000 0.550 114 D N -1.052 119.358 120.400 0.017 0.000 2.379 114 D HA -0.031 4.609 4.640 0.000 0.000 0.243 114 D C 1.530 177.839 176.300 0.015 0.000 1.088 114 D CA 0.257 54.266 54.000 0.015 0.000 0.925 114 D CB -0.842 39.968 40.800 0.016 0.000 0.888 114 D HN 0.088 nan 8.370 nan 0.000 0.529 115 L N -0.286 120.946 121.223 0.015 0.000 2.046 115 L HA -0.153 4.187 4.340 0.000 0.000 0.208 115 L C 1.272 178.149 176.870 0.011 0.000 1.077 115 L CA 1.414 56.262 54.840 0.014 0.000 0.747 115 L CB -0.199 41.868 42.059 0.014 0.000 0.896 115 L HN 0.206 nan 8.230 nan 0.000 0.432 116 N N -3.088 115.619 118.700 0.011 0.000 2.463 116 N HA -0.114 4.626 4.740 0.000 0.000 0.207 116 N C 0.046 175.561 175.510 0.009 0.000 1.660 116 N CA 0.561 53.616 53.050 0.009 0.000 3.294 116 N CB -0.122 38.370 38.487 0.008 0.000 1.508 116 N HN 0.321 nan 8.380 nan 0.000 1.132 117 T N -1.202 113.358 114.554 0.010 0.000 2.797 117 T HA 0.475 4.825 4.350 0.000 0.000 0.279 117 T C 0.854 175.561 174.700 0.012 0.000 0.991 117 T CA -0.321 61.785 62.100 0.011 0.000 0.979 117 T CB 1.984 70.859 68.868 0.011 0.000 0.943 117 T HN -0.028 nan 8.240 nan 0.000 0.444 118 T N 2.016 116.577 114.554 0.011 0.000 2.821 118 T HA -0.045 4.305 4.350 0.000 0.000 0.267 118 T C 0.832 175.540 174.700 0.013 0.000 1.046 118 T CA 1.393 63.500 62.100 0.012 0.000 1.139 118 T CB -0.538 68.336 68.868 0.011 0.000 0.871 118 T HN 0.934 nan 8.240 nan 0.000 0.454 119 D N 0.871 121.279 120.400 0.014 0.000 2.352 119 D HA 0.057 4.697 4.640 0.000 0.000 0.238 119 D C 0.969 177.279 176.300 0.017 0.000 1.286 119 D CA -0.345 53.665 54.000 0.015 0.000 0.923 119 D CB 0.367 41.177 40.800 0.016 0.000 1.146 119 D HN -0.055 nan 8.370 nan 0.000 0.471 120 L N -0.687 120.547 121.223 0.019 0.000 2.298 120 L HA 0.049 4.389 4.340 0.000 0.000 0.209 120 L C 2.074 178.958 176.870 0.024 0.000 1.084 120 L CA 1.106 55.959 54.840 0.021 0.000 0.816 120 L CB -0.777 41.296 42.059 0.023 0.000 0.967 120 L HN 0.576 nan 8.230 nan 0.000 0.460 121 E N -0.778 119.439 120.200 0.028 0.000 2.250 121 E HA 0.087 4.437 4.350 0.000 0.000 0.192 121 E C 1.729 178.344 176.600 0.026 0.000 0.986 121 E CA 0.925 57.345 56.400 0.033 0.000 0.849 121 E CB -0.574 29.152 29.700 0.044 0.000 0.797 121 E HN 0.178 nan 8.360 nan 0.000 0.482 122 A N 0.372 123.205 122.820 0.021 0.000 2.278 122 A HA 0.602 4.922 4.320 0.000 0.000 0.212 122 A C 1.806 179.397 177.584 0.012 0.000 1.213 122 A CA 0.667 52.714 52.037 0.016 0.000 0.840 122 A CB -0.162 18.848 19.000 0.015 0.000 0.866 122 A HN 0.318 nan 8.150 nan 0.000 0.489 123 A N -1.954 120.873 122.820 0.013 0.000 2.548 123 A HA 0.637 4.957 4.320 0.000 0.000 0.236 123 A C 1.773 179.361 177.584 0.007 0.000 1.246 123 A CA 0.943 52.986 52.037 0.010 0.000 0.993 123 A CB -0.221 18.786 19.000 0.012 0.000 1.209 123 A HN 0.725 nan 8.150 nan 0.000 0.570 124 A N 1.285 124.109 122.820 0.007 0.000 1.984 124 A HA 0.010 4.330 4.320 0.000 0.000 0.214 124 A C 1.947 179.523 177.584 -0.013 0.000 1.173 124 A CA 0.923 52.960 52.037 0.001 0.000 0.673 124 A CB -0.431 18.575 19.000 0.009 0.000 0.830 124 A HN 0.516 nan 8.150 nan 0.000 0.453 125 R N -0.389 120.104 120.500 -0.012 0.000 2.377 125 R HA 0.066 4.406 4.340 0.000 0.000 0.207 125 R C 1.406 177.692 176.300 -0.025 0.000 1.075 125 R CA 1.230 57.314 56.100 -0.026 0.000 1.035 125 R CB -0.549 29.742 30.300 -0.016 0.000 0.857 125 R HN 0.482 nan 8.270 nan 0.000 0.475 126 M N 0.505 120.095 119.600 -0.016 0.000 2.325 126 M HA 0.086 4.566 4.480 0.000 0.000 0.265 126 M C 1.988 178.278 176.300 -0.017 0.000 1.094 126 M CA 1.255 56.547 55.300 -0.012 0.000 1.161 126 M CB 0.090 32.688 32.600 -0.003 0.000 1.358 126 M HN 0.066 nan 8.290 nan 0.000 0.446 127 I N 0.245 120.804 120.570 -0.019 0.000 2.830 127 I HA -0.116 4.054 4.170 0.000 0.000 0.263 127 I C 2.327 178.420 176.117 -0.040 0.000 1.230 127 I CA 0.388 61.674 61.300 -0.023 0.000 1.480 127 I CB -0.356 37.631 38.000 -0.021 0.000 1.095 127 I HN 0.202 nan 8.210 nan 0.000 0.455 128 A N 0.712 123.501 122.820 -0.052 0.000 2.168 128 A HA 0.027 4.347 4.320 0.000 0.000 0.215 128 A C 2.286 179.832 177.584 -0.062 0.000 1.152 128 A CA 1.358 53.349 52.037 -0.077 0.000 0.716 128 A CB -0.773 18.168 19.000 -0.099 0.000 0.794 128 A HN 0.446 nan 8.150 nan 0.000 0.465 129 G N -1.490 107.285 108.800 -0.043 0.000 2.539 129 G HA2 0.024 3.984 3.960 0.000 0.000 0.215 129 G HA3 0.024 3.984 3.960 0.000 0.000 0.215 129 G C 1.560 176.444 174.900 -0.026 0.000 1.141 129 G CA 0.977 46.058 45.100 -0.032 0.000 0.806 129 G HN 0.505 nan 8.290 nan 0.000 0.533 130 S N 0.343 116.029 115.700 -0.024 0.000 2.562 130 S HA 0.330 4.800 4.470 0.000 0.000 0.221 130 S C 2.120 176.705 174.600 -0.025 0.000 0.975 130 S CA 0.893 59.082 58.200 -0.017 0.000 0.918 130 S CB -0.121 63.072 63.200 -0.012 0.000 0.772 130 S HN 0.410 nan 8.310 nan 0.000 0.531 131 A N 0.732 123.530 122.820 -0.037 0.000 2.275 131 A HA 0.368 4.688 4.320 0.000 0.000 0.212 131 A C 1.560 179.120 177.584 -0.040 0.000 1.201 131 A CA -0.250 51.760 52.037 -0.045 0.000 0.843 131 A CB -0.012 18.949 19.000 -0.065 0.000 0.873 131 A HN 0.531 nan 8.150 nan 0.000 0.492 132 R N -1.434 119.047 120.500 -0.032 0.000 2.549 132 R HA 0.226 4.566 4.340 0.000 0.000 0.344 132 R C 1.276 177.566 176.300 -0.016 0.000 0.979 132 R CA 0.712 56.796 56.100 -0.027 0.000 1.140 132 R CB 0.262 30.544 30.300 -0.030 0.000 1.377 132 R HN 0.320 nan 8.270 nan 0.000 0.541 133 S N 0.430 116.123 115.700 -0.013 0.000 2.655 133 S HA 0.142 4.612 4.470 0.000 0.000 0.231 133 S C 1.626 176.227 174.600 0.002 0.000 1.044 133 S CA 0.147 58.345 58.200 -0.003 0.000 0.910 133 S CB 0.291 63.490 63.200 -0.001 0.000 0.833 133 S HN 0.115 nan 8.310 nan 0.000 0.581 134 M N 0.257 119.857 119.600 -0.000 0.000 2.435 134 M HA 0.293 4.773 4.480 0.000 0.000 0.265 134 M C 1.792 178.094 176.300 0.003 0.000 1.104 134 M CA 1.061 56.364 55.300 0.006 0.000 1.140 134 M CB 0.205 32.806 32.600 0.002 0.000 1.372 134 M HN 0.626 nan 8.290 nan 0.000 0.456 135 G N 0.199 108.994 108.800 -0.007 0.000 2.799 135 G HA2 -0.227 3.733 3.960 0.000 0.000 0.200 135 G HA3 -0.227 3.733 3.960 0.000 0.000 0.200 135 G C 0.209 175.097 174.900 -0.020 0.000 1.206 135 G CA -0.297 44.797 45.100 -0.011 0.000 0.827 135 G HN 0.577 nan 8.290 nan 0.000 0.511 136 V N 1.086 120.987 119.914 -0.020 0.000 3.160 136 V HA 0.200 4.320 4.120 0.000 0.000 0.282 136 V C 0.573 176.644 176.094 -0.037 0.000 1.305 136 V CA 1.270 63.553 62.300 -0.029 0.000 1.365 136 V CB -0.654 31.148 31.823 -0.035 0.000 0.790 136 V HN 1.008 nan 8.190 nan 0.000 0.420 137 E N 3.804 123.983 120.200 -0.034 0.000 2.468 137 E HA 0.309 4.659 4.350 0.000 0.000 0.263 137 E C -0.051 176.514 176.600 -0.059 0.000 1.192 137 E CA 0.546 56.922 56.400 -0.040 0.000 1.016 137 E CB 1.266 30.951 29.700 -0.027 0.000 0.980 137 E HN 1.086 nan 8.360 nan 0.000 0.467 138 V N 4.555 124.423 119.914 -0.076 0.000 2.462 138 V HA 0.194 4.314 4.120 0.000 0.000 0.257 138 V C -1.000 175.029 176.094 -0.108 0.000 0.944 138 V CA -0.711 61.516 62.300 -0.122 0.000 0.903 138 V CB 0.850 32.560 31.823 -0.189 0.000 1.128 138 V HN 0.581 nan 8.190 nan 0.000 0.486 139 V N 6.381 126.270 119.914 -0.042 0.000 2.906 139 V HA 0.209 4.329 4.120 0.000 0.000 0.265 139 V C 1.579 177.723 176.094 0.083 0.000 0.954 139 V CA 1.974 64.288 62.300 0.023 0.000 1.161 139 V CB -1.199 30.655 31.823 0.052 0.000 0.849 139 V HN 1.119 nan 8.190 nan 0.000 0.460 140 G N 2.222 111.072 108.800 0.085 0.000 4.373 140 G HA2 0.520 4.480 3.960 0.000 0.000 0.195 140 G HA3 0.520 4.480 3.960 0.000 0.000 0.195 140 G C -0.048 174.937 174.900 0.142 0.000 1.377 140 G CA 0.354 45.588 45.100 0.223 0.000 0.858 140 G HN 1.791 nan 8.290 nan 0.000 0.307 141 A N 0.000 122.837 122.820 0.028 0.000 2.254 141 A HA 0.000 4.320 4.320 0.000 0.000 0.244 141 A CA 0.000 nan 52.037 nan 0.000 0.836 141 A CB 0.000 19.000 19.000 0.000 0.000 0.831 141 A HN 0.000 nan 8.150 nan 0.000 0.486