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 2x9u_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 0.006 0.000 1.302 2 K N 2.015 122.415 120.400 -0.001 0.000 3.668 2 K HA 0.621 4.941 4.320 -0.000 0.000 0.305 2 K C -0.445 176.152 176.600 -0.005 0.000 1.158 2 K CA 0.330 56.616 56.287 -0.001 0.000 1.442 2 K CB 0.971 33.470 32.500 -0.001 0.000 3.241 2 K HN 0.589 nan 8.250 nan 0.000 0.985 3 K N -0.281 120.110 120.400 -0.015 0.000 2.312 3 K HA 0.583 4.903 4.320 -0.000 0.000 0.236 3 K C -1.045 175.533 176.600 -0.036 0.000 1.079 3 K CA -1.062 55.214 56.287 -0.018 0.000 0.900 3 K CB 2.015 34.510 32.500 -0.009 0.000 1.297 3 K HN 0.085 nan 8.250 nan 0.000 0.498 4 V N -0.381 119.512 119.914 -0.035 0.000 3.139 4 V HA 0.300 4.420 4.120 -0.000 0.000 0.310 4 V C 0.308 176.373 176.094 -0.049 0.000 1.260 4 V CA -0.373 61.901 62.300 -0.042 0.000 1.064 4 V CB 1.798 33.603 31.823 -0.030 0.000 1.160 4 V HN 0.622 nan 8.190 nan 0.000 0.470 5 V N 0.819 120.703 119.914 -0.049 0.000 3.069 5 V HA -0.149 3.971 4.120 -0.000 0.000 0.176 5 V C 0.051 176.109 176.094 -0.060 0.000 0.580 5 V CA 1.708 63.980 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 2.666 nan 8.190 nan 0.000 1.136 6 A N -1.373 121.399 122.820 -0.079 0.000 1.888 6 A HA 0.567 4.887 4.320 -0.000 0.000 0.234 6 A C -0.544 176.977 177.584 -0.105 0.000 2.715 6 A CA 0.639 52.624 52.037 -0.086 0.000 2.097 6 A CB -0.514 18.431 19.000 -0.091 0.000 0.367 6 A HN 1.880 nan 8.150 nan 0.000 0.946 7 V N -1.885 117.987 119.914 -0.071 0.000 3.181 7 V HA 1.006 5.126 4.120 -0.000 0.000 0.308 7 V C -0.337 175.756 176.094 -0.002 0.000 1.214 7 V CA -0.419 61.845 62.300 -0.060 0.000 1.053 7 V CB 1.814 33.596 31.823 -0.069 0.000 1.069 7 V HN 1.762 nan 8.190 nan 0.000 0.441 8 V N -0.511 119.396 119.914 -0.012 0.000 2.817 8 V HA 0.733 4.853 4.120 -0.000 0.000 0.303 8 V C -0.938 175.142 176.094 -0.023 0.000 1.151 8 V CA -0.698 61.608 62.300 0.012 0.000 0.929 8 V CB 1.587 33.425 31.823 0.024 0.000 1.030 8 V HN 1.335 nan 8.190 nan 0.000 0.427 9 K N 4.905 125.300 120.400 -0.008 0.000 2.394 9 K HA 0.855 5.175 4.320 -0.000 0.000 0.260 9 K C -1.093 175.505 176.600 -0.003 0.000 0.967 9 K CA -0.734 55.550 56.287 -0.006 0.000 0.855 9 K CB 1.853 34.355 32.500 0.003 0.000 1.101 9 K HN 0.760 nan 8.250 nan 0.000 0.433 10 L N -0.440 120.781 121.223 -0.004 0.000 2.230 10 L HA 0.475 4.815 4.340 -0.000 0.000 0.255 10 L C -0.651 176.230 176.870 0.018 0.000 1.039 10 L CA -0.848 53.992 54.840 -0.002 0.000 0.846 10 L CB 1.026 43.072 42.059 -0.021 0.000 1.419 10 L HN 0.710 nan 8.230 nan 0.000 0.435 11 Q N 0.790 120.597 119.800 0.012 0.000 2.849 11 Q HA 0.525 4.865 4.340 -0.000 0.000 0.289 11 Q C -0.850 175.157 176.000 0.011 0.000 1.012 11 Q CA -0.487 55.326 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 1.798 123.043 121.223 0.037 0.000 2.527 12 L HA -0.076 4.264 4.340 -0.000 0.000 0.308 12 L C -1.263 175.625 176.870 0.030 0.000 1.294 12 L CA -0.523 54.340 54.840 0.039 0.000 0.838 12 L CB -0.340 41.785 42.059 0.110 0.000 1.077 12 L HN 0.378 nan 8.230 nan 0.000 0.552 13 P HA 0.173 nan 4.420 nan 0.000 0.313 13 P C -0.964 176.343 177.300 0.011 0.000 1.419 13 P CA 0.099 63.205 63.100 0.011 0.000 0.842 13 P CB 0.446 32.157 31.700 0.017 0.000 2.041 14 A N -2.483 120.340 122.820 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 0.261 52.280 52.037 -0.030 0.000 0.950 14 A CB 0.253 19.214 19.000 -0.065 0.000 1.374 14 A HN 0.809 nan 8.150 nan 0.000 0.387 15 G N 2.145 110.906 108.800 -0.066 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 0.147 175.017 174.900 -0.050 0.000 1.418 15 G CA 0.464 45.525 45.100 -0.064 0.000 0.958 15 G HN 1.768 nan 8.290 nan 0.000 0.567 16 K N 0.543 120.941 120.400 -0.003 0.000 2.375 16 K HA 0.884 5.204 4.320 -0.000 0.000 0.249 16 K C -0.749 175.901 176.600 0.083 0.000 0.942 16 K CA -0.378 55.925 56.287 0.027 0.000 0.806 16 K CB 2.331 34.835 32.500 0.007 0.000 1.227 16 K HN 1.949 nan 8.250 nan 0.000 0.430 17 A N 1.347 124.237 122.820 0.118 0.000 2.411 17 A HA 0.473 4.793 4.320 -0.000 0.000 0.303 17 A C -0.494 177.094 177.584 0.006 0.000 1.038 17 A CA -0.443 51.636 52.037 0.069 0.000 1.011 17 A CB 0.459 19.518 19.000 0.098 0.000 1.505 17 A HN 0.752 nan 8.150 nan 0.000 0.380 18 T N 1.287 115.827 114.554 -0.023 0.000 3.491 18 T HA 0.208 4.558 4.350 -0.000 0.000 0.284 18 T C -1.296 173.384 174.700 -0.033 0.000 0.905 18 T CA 0.916 62.999 62.100 -0.028 0.000 1.017 18 T CB -0.915 67.953 68.868 0.001 0.000 1.202 18 T HN 0.529 nan 8.240 nan 0.000 0.518 19 P HA 0.341 nan 4.420 nan 0.000 0.327 19 P C 0.561 177.840 177.300 -0.036 0.000 1.414 19 P CA 0.559 63.644 63.100 -0.025 0.000 0.823 19 P CB 0.233 31.921 31.700 -0.020 0.000 1.899 20 A N -2.333 120.467 122.820 -0.033 0.000 2.226 20 A HA 0.259 4.579 4.320 -0.000 0.000 0.207 20 A C -0.975 176.586 177.584 -0.038 0.000 1.293 20 A CA 0.131 52.144 52.037 -0.039 0.000 0.968 20 A CB -1.487 17.494 19.000 -0.033 0.000 1.044 20 A HN 0.280 nan 8.150 nan 0.000 0.493 21 P HA -0.168 nan 4.420 nan 0.000 0.206 21 P C -1.280 176.000 177.300 -0.033 0.000 1.142 21 P CA 2.067 65.150 63.100 -0.028 0.000 0.946 21 P CB -0.955 30.731 31.700 -0.022 0.000 0.777 22 P HA -0.103 nan 4.420 nan 0.000 0.208 22 P C 0.905 178.176 177.300 -0.047 0.000 1.180 22 P CA 1.530 64.607 63.100 -0.038 0.000 0.935 22 P CB -0.217 31.460 31.700 -0.039 0.000 0.785 23 V N -3.485 116.392 119.914 -0.062 0.000 3.686 23 V HA 0.174 4.294 4.120 -0.000 0.000 0.299 23 V C 1.837 177.874 176.094 -0.094 0.000 1.607 23 V CA 0.412 62.665 62.300 -0.078 0.000 1.172 23 V CB -0.074 31.701 31.823 -0.080 0.000 0.972 23 V HN 0.183 nan 8.190 nan 0.000 0.442 24 G N 2.858 111.607 108.800 -0.085 0.000 2.656 24 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.223 24 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.223 24 G C 0.199 175.047 174.900 -0.086 0.000 1.130 24 G CA 2.078 47.127 45.100 -0.085 0.000 0.758 24 G HN 0.581 nan 8.290 nan 0.000 0.608 25 P HA 0.255 nan 4.420 nan 0.000 0.236 25 P C 1.926 179.149 177.300 -0.129 0.000 1.174 25 P CA 1.113 64.161 63.100 -0.087 0.000 0.840 25 P CB 0.233 31.896 31.700 -0.061 0.000 0.947 26 A N 1.735 124.467 122.820 -0.147 0.000 1.986 26 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 26 A C 2.222 179.573 177.584 -0.388 0.000 1.171 26 A CA 1.904 53.807 52.037 -0.223 0.000 0.640 26 A CB -1.650 17.247 19.000 -0.171 0.000 0.811 26 A HN 0.348 nan 8.150 nan 0.000 0.451 27 L N -3.383 117.662 121.223 -0.296 0.000 2.492 27 L HA 0.302 4.642 4.340 -0.000 0.000 0.223 27 L C 1.931 178.651 176.870 -0.250 0.000 1.132 27 L CA 0.933 55.581 54.840 -0.320 0.000 0.850 27 L CB -0.620 41.273 42.059 -0.276 0.000 0.966 27 L HN 0.152 nan 8.230 nan 0.000 0.454 28 G N -0.401 108.283 108.800 -0.193 0.000 2.603 28 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.214 28 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.214 28 G C 1.450 176.308 174.900 -0.071 0.000 1.140 28 G CA 0.144 45.181 45.100 -0.106 0.000 0.800 28 G HN 0.453 nan 8.290 nan 0.000 0.533 29 Q N -0.197 119.536 119.800 -0.111 0.000 2.119 29 Q HA -0.051 4.289 4.340 -0.000 0.000 0.201 29 Q C 1.412 177.522 176.000 0.182 0.000 0.972 29 Q CA 1.023 56.840 55.803 0.024 0.000 0.847 29 Q CB -0.125 28.642 28.738 0.049 0.000 0.903 29 Q HN 0.739 nan 8.270 nan 0.000 0.433 30 H N -0.908 118.139 119.070 -0.039 0.000 2.517 30 H HA 0.352 4.908 4.556 -0.000 0.000 0.282 30 H C -0.027 175.279 175.328 -0.038 0.000 1.023 30 H CA -0.333 55.690 56.048 -0.041 0.000 1.169 30 H CB 0.589 30.318 29.762 -0.055 0.000 1.454 30 H HN 0.244 nan 8.280 nan 0.000 0.556 31 G N 0.609 109.446 108.800 0.062 0.000 3.380 31 G HA2 0.198 4.158 3.960 -0.000 0.000 0.685 31 G HA3 0.198 4.158 3.960 -0.000 0.000 0.685 31 G C -0.629 174.274 174.900 0.005 0.000 1.136 31 G CA -0.441 44.679 45.100 0.034 0.000 1.011 31 G HN 0.641 nan 8.290 nan 0.000 0.471 32 A N 2.662 125.483 122.820 0.000 0.000 2.483 32 A HA 0.939 5.259 4.320 -0.000 0.000 0.306 32 A C -0.644 176.949 177.584 0.015 0.000 1.137 32 A CA -0.256 51.773 52.037 -0.013 0.000 0.626 32 A CB 0.916 19.857 19.000 -0.099 0.000 1.352 32 A HN 1.388 nan 8.150 nan 0.000 0.508 33 N N -1.202 117.509 118.700 0.018 0.000 2.972 33 N HA 0.492 5.232 4.740 -0.000 0.000 0.262 33 N C -0.140 175.389 175.510 0.031 0.000 1.478 33 N CA -0.548 52.526 53.050 0.041 0.000 0.841 33 N CB 1.137 39.678 38.487 0.090 0.000 1.512 33 N HN 0.342 nan 8.380 nan 0.000 0.548 34 I N 0.603 121.195 120.570 0.036 0.000 3.526 34 I HA 0.023 4.193 4.170 -0.000 0.000 0.294 34 I C 1.910 178.057 176.117 0.050 0.000 1.229 34 I CA 0.775 62.092 61.300 0.029 0.000 1.408 34 I CB -0.273 37.736 38.000 0.015 0.000 1.127 34 I HN 0.559 nan 8.210 nan 0.000 0.439 35 M N -0.837 118.802 119.600 0.065 0.000 2.495 35 M HA 0.203 4.683 4.480 -0.000 0.000 0.237 35 M C 0.954 177.323 176.300 0.115 0.000 1.131 35 M CA 1.112 56.456 55.300 0.073 0.000 1.032 35 M CB -0.484 32.150 32.600 0.057 0.000 1.513 35 M HN 0.011 nan 8.290 nan 0.000 0.488 36 E N 0.124 120.425 120.200 0.168 0.000 2.340 36 E HA 0.178 4.528 4.350 -0.000 0.000 0.198 36 E C -0.364 176.454 176.600 0.363 0.000 0.961 36 E CA 0.414 56.987 56.400 0.288 0.000 0.905 36 E CB 0.517 30.468 29.700 0.417 0.000 0.884 36 E HN 0.440 nan 8.360 nan 0.000 0.491 37 F N 1.323 121.257 119.950 -0.027 0.000 2.523 37 F HA 0.118 4.645 4.527 -0.000 0.000 0.322 37 F C 0.501 176.235 175.800 -0.109 0.000 1.361 37 F CA -0.615 57.301 58.000 -0.141 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 -1.656 118.301 119.914 0.072 0.000 4.060 38 V HA 0.315 4.435 4.120 -0.000 0.000 0.170 38 V C 1.246 177.454 176.094 0.190 0.000 1.358 38 V CA -0.048 62.326 62.300 0.123 0.000 1.213 38 V CB 0.243 32.097 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 1.578 178.164 176.600 -0.023 0.000 1.058 39 K CA 1.030 57.320 56.287 0.004 0.000 0.974 39 K CB 0.017 32.519 32.500 0.002 0.000 0.910 39 K HN 0.536 nan 8.250 nan 0.000 0.484 40 A N 0.476 123.315 122.820 0.032 0.000 2.916 40 A HA 0.178 4.498 4.320 -0.000 0.000 0.254 40 A C 0.508 178.123 177.584 0.052 0.000 1.544 40 A CA 0.090 52.145 52.037 0.030 0.000 1.224 40 A CB -0.820 18.224 19.000 0.074 0.000 1.012 40 A HN 0.462 nan 8.150 nan 0.000 0.636 41 F N -1.605 118.212 119.950 -0.223 0.000 2.300 41 F HA 0.240 4.767 4.527 0.000 0.000 0.307 41 F C 0.497 176.092 175.800 -0.340 0.000 0.847 41 F CA 0.159 57.891 58.000 -0.446 0.000 1.076 41 F CB -0.106 38.291 39.000 -1.004 0.000 1.075 41 F HN 0.152 nan 8.300 nan 0.000 0.702 42 N N 1.350 119.320 118.700 -1.216 0.000 2.535 42 N HA 0.181 4.921 4.740 -0.000 0.000 0.203 42 N C 1.429 176.620 175.510 -0.532 0.000 1.301 42 N CA 0.785 53.152 53.050 -1.138 0.000 0.859 42 N CB 0.076 38.131 38.487 -0.720 0.000 1.055 42 N HN 0.526 nan 8.380 nan 0.000 0.457 43 A N -0.483 122.111 122.820 -0.377 0.000 1.970 43 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 43 A C 2.166 179.658 177.584 -0.154 0.000 1.170 43 A CA 1.354 53.279 52.037 -0.188 0.000 0.645 43 A CB -0.429 18.511 19.000 -0.101 0.000 0.816 43 A HN 0.363 nan 8.150 nan 0.000 0.447 44 A N -1.263 121.449 122.820 -0.181 0.000 1.903 44 A HA 0.057 4.377 4.320 -0.000 0.000 0.213 44 A C 2.196 179.695 177.584 -0.141 0.000 1.185 44 A CA 1.833 53.816 52.037 -0.089 0.000 0.628 44 A CB -0.973 18.041 19.000 0.023 0.000 0.830 44 A HN 0.351 nan 8.150 nan 0.000 0.446 45 T N 0.508 114.887 114.554 -0.292 0.000 2.915 45 T HA 0.040 4.390 4.350 -0.000 0.000 0.269 45 T C 1.972 176.562 174.700 -0.183 0.000 1.071 45 T CA 1.197 63.150 62.100 -0.245 0.000 1.132 45 T CB -0.250 68.391 68.868 -0.379 0.000 0.878 45 T HN 0.528 nan 8.240 nan 0.000 0.479 46 A N 1.392 124.093 122.820 -0.198 0.000 2.119 46 A HA 0.004 4.324 4.320 -0.000 0.000 0.217 46 A C 2.061 179.596 177.584 -0.083 0.000 1.153 46 A CA 1.110 53.067 52.037 -0.133 0.000 0.692 46 A CB -0.309 18.610 19.000 -0.135 0.000 0.799 46 A HN 0.406 nan 8.150 nan 0.000 0.458 47 N N -0.924 117.731 118.700 -0.074 0.000 2.428 47 N HA 0.052 4.792 4.740 -0.000 0.000 0.181 47 N C 1.443 176.938 175.510 -0.025 0.000 1.028 47 N CA 0.902 53.929 53.050 -0.038 0.000 0.877 47 N CB -0.213 38.260 38.487 -0.023 0.000 1.064 47 N HN 0.185 nan 8.380 nan 0.000 0.434 48 M N 0.153 119.736 119.600 -0.030 0.000 2.530 48 M HA 0.115 4.595 4.480 -0.000 0.000 0.261 48 M C 1.325 177.617 176.300 -0.015 0.000 1.067 48 M CA 1.122 56.413 55.300 -0.014 0.000 1.071 48 M CB -1.392 31.198 32.600 -0.017 0.000 1.405 48 M HN 0.321 nan 8.290 nan 0.000 0.478 49 G N 0.982 109.765 108.800 -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 -0.173 174.706 174.900 -0.034 0.000 1.741 49 G CA 0.419 45.507 45.100 -0.020 0.000 1.151 49 G HN 0.540 nan 8.290 nan 0.000 0.561 50 D N -2.027 118.353 120.400 -0.033 0.000 3.966 50 D HA 0.784 5.424 4.640 -0.000 0.000 0.310 50 D C 1.307 177.547 176.300 -0.100 0.000 1.536 50 D CA 1.380 55.350 54.000 -0.049 0.000 0.980 50 D CB 0.184 40.971 40.800 -0.021 0.000 1.397 50 D HN 2.100 nan 8.370 nan 0.000 0.643 51 A N -0.208 122.548 122.820 -0.107 0.000 5.251 51 A HA -0.267 4.053 4.320 -0.000 0.000 0.334 51 A C 0.331 177.729 177.584 -0.310 0.000 1.764 51 A CA 1.620 53.514 52.037 -0.239 0.000 0.708 51 A CB -1.928 16.801 19.000 -0.452 0.000 1.420 51 A HN 1.113 nan 8.150 nan 0.000 0.394 52 I N 0.114 120.354 120.570 -0.549 0.000 2.603 52 I HA 0.605 4.775 4.170 -0.000 0.000 0.300 52 I C -0.458 175.528 176.117 -0.218 0.000 1.017 52 I CA -0.369 60.723 61.300 -0.347 0.000 1.098 52 I CB 1.965 39.741 38.000 -0.372 0.000 1.279 52 I HN 1.205 nan 8.210 nan 0.000 0.437 53 V N 4.604 124.466 119.914 -0.086 0.000 2.443 53 V HA 0.471 4.591 4.120 -0.000 0.000 0.272 53 V C -2.395 173.718 176.094 0.032 0.000 1.002 53 V CA -1.455 60.837 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 0.313 177.656 177.300 0.071 0.000 1.584 54 P CA 0.395 63.521 63.100 0.043 0.000 0.813 54 P CB 0.066 31.789 31.700 0.038 0.000 1.775 55 V N 1.080 121.060 119.914 0.109 0.000 2.686 55 V HA 0.096 4.216 4.120 -0.000 0.000 0.295 55 V C 1.157 177.337 176.094 0.143 0.000 1.055 55 V CA -0.046 62.350 62.300 0.160 0.000 1.050 55 V CB 0.881 32.861 31.823 0.262 0.000 0.984 55 V HN 0.308 nan 8.190 nan 0.000 0.482 56 E N 4.913 125.182 120.200 0.116 0.000 2.586 56 E HA 0.797 5.147 4.350 -0.000 0.000 0.232 56 E C -1.081 175.513 176.600 -0.011 0.000 0.854 56 E CA -0.997 55.430 56.400 0.046 0.000 0.938 56 E CB 2.042 31.755 29.700 0.022 0.000 1.518 56 E HN 0.431 nan 8.360 nan 0.000 0.400 57 I N -0.604 119.916 120.570 -0.083 0.000 3.074 57 I HA 0.417 4.587 4.170 -0.000 0.000 0.310 57 I C -1.021 175.040 176.117 -0.093 0.000 1.153 57 I CA -0.924 60.276 61.300 -0.166 0.000 0.993 57 I CB 2.775 40.568 38.000 -0.345 0.000 1.237 57 I HN 0.438 nan 8.210 nan 0.000 0.443 58 T N 3.735 118.243 114.554 -0.077 0.000 3.293 58 T HA 0.482 4.832 4.350 -0.000 0.000 0.320 58 T C -0.672 173.890 174.700 -0.230 0.000 0.995 58 T CA -0.330 61.682 62.100 -0.146 0.000 1.041 58 T CB 1.081 69.863 68.868 -0.144 0.000 1.058 58 T HN 0.134 nan 8.240 nan 0.000 0.453 59 I N 2.585 123.003 120.570 -0.253 0.000 2.532 59 I HA 0.351 4.521 4.170 -0.000 0.000 0.292 59 I C 0.223 176.096 176.117 -0.406 0.000 1.014 59 I CA -0.111 61.072 61.300 -0.195 0.000 1.340 59 I CB 0.632 38.595 38.000 -0.062 0.000 1.422 59 I HN 0.695 nan 8.210 nan 0.000 0.528 60 Y N 3.068 123.405 120.300 0.061 0.000 2.476 60 Y HA 0.492 5.042 4.550 -0.000 0.000 0.261 60 Y C 1.150 177.067 175.900 0.028 0.000 1.077 60 Y CA 0.218 58.339 58.100 0.035 0.000 1.240 60 Y CB 0.195 38.668 38.460 0.022 0.000 1.317 60 Y HN 0.656 nan 8.280 nan 0.000 0.540 61 A N 1.568 124.480 122.820 0.154 0.000 3.232 61 A HA -0.171 4.149 4.320 -0.000 0.000 0.238 61 A C 0.143 177.784 177.584 0.095 0.000 1.344 61 A CA 1.163 53.261 52.037 0.101 0.000 0.875 61 A CB -2.084 16.962 19.000 0.076 0.000 1.070 61 A HN 0.599 nan 8.150 nan 0.000 0.653 62 D N -1.762 118.706 120.400 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 0.067 0.000 1.660 62 D CA 0.152 54.196 54.000 0.073 0.000 0.795 62 D CB -0.613 40.214 40.800 0.046 0.000 1.331 62 D HN 0.699 nan 8.370 nan 0.000 0.490 63 R N -0.683 119.884 120.500 0.111 0.000 3.989 63 R HA -0.151 4.189 4.340 -0.000 0.000 0.377 63 R C -0.010 176.304 176.300 0.024 0.000 1.158 63 R CA 1.126 57.309 56.100 0.138 0.000 1.035 63 R CB -2.513 27.842 30.300 0.093 0.000 1.557 63 R HN 0.320 nan 8.270 nan 0.000 0.551 64 S N -0.028 115.687 115.700 0.026 0.000 2.608 64 S HA 0.836 5.306 4.470 -0.000 0.000 0.291 64 S C -0.601 174.090 174.600 0.153 0.000 1.146 64 S CA -0.637 57.461 58.200 -0.170 0.000 1.043 64 S CB 0.898 64.043 63.200 -0.092 0.000 1.037 64 S HN 0.269 nan 8.310 nan 0.000 0.520 65 F N -0.839 119.347 119.950 0.393 0.000 2.744 65 F HA 0.419 4.946 4.527 -0.000 0.000 0.311 65 F C -0.632 175.419 175.800 0.418 0.000 1.144 65 F CA -1.010 57.209 58.000 0.365 0.000 0.938 65 F CB 0.903 39.969 39.000 0.110 0.000 1.292 65 F HN 0.250 nan 8.300 nan 0.000 0.444 66 T N 2.764 117.620 114.554 0.504 0.000 3.355 66 T HA 0.263 4.613 4.350 -0.000 0.000 0.376 66 T C -0.177 174.627 174.700 0.173 0.000 1.683 66 T CA -0.383 61.855 62.100 0.229 0.000 1.269 66 T CB -1.012 67.938 68.868 0.135 0.000 1.158 66 T HN 0.494 nan 8.240 nan 0.000 0.703 67 F N 0.495 120.629 119.950 0.308 0.000 2.521 67 F HA 0.285 4.812 4.527 -0.000 0.000 0.384 67 F C 0.153 176.073 175.800 0.200 0.000 1.148 67 F CA -1.378 56.780 58.000 0.262 0.000 1.364 67 F CB -1.481 37.776 39.000 0.430 0.000 1.748 67 F HN 0.017 nan 8.300 nan 0.000 0.660 68 V N 1.776 121.710 119.914 0.033 0.000 2.377 68 V HA -0.028 4.092 4.120 -0.000 0.000 0.254 68 V C 0.934 177.080 176.094 0.088 0.000 1.060 68 V CA 0.022 62.323 62.300 0.002 0.000 1.068 68 V CB -0.832 30.984 31.823 -0.011 0.000 1.113 68 V HN 0.636 nan 8.190 nan 0.000 0.484 69 T N 6.148 120.774 114.554 0.121 0.000 2.855 69 T HA 0.254 4.604 4.350 -0.000 0.000 0.314 69 T C 0.187 174.936 174.700 0.082 0.000 1.077 69 T CA 0.092 62.271 62.100 0.132 0.000 1.095 69 T CB 0.616 69.566 68.868 0.136 0.000 0.987 69 T HN 0.677 nan 8.240 nan 0.000 0.546 70 K N 0.272 120.718 120.400 0.077 0.000 2.439 70 K HA 0.503 4.823 4.320 -0.000 0.000 0.260 70 K C -0.656 175.976 176.600 0.053 0.000 1.032 70 K CA -0.938 55.383 56.287 0.057 0.000 0.882 70 K CB 1.523 34.054 32.500 0.053 0.000 1.420 70 K HN 0.390 nan 8.250 nan 0.000 0.455 71 T N 3.160 117.744 114.554 0.050 0.000 2.856 71 T HA 0.235 4.585 4.350 -0.000 0.000 0.292 71 T C -2.532 172.208 174.700 0.067 0.000 0.980 71 T CA -1.343 60.791 62.100 0.056 0.000 1.091 71 T CB 0.875 69.776 68.868 0.054 0.000 0.936 71 T HN 0.231 nan 8.240 nan 0.000 0.503 72 P HA -0.003 nan 4.420 nan 0.000 0.261 72 P C -2.436 174.951 177.300 0.144 0.000 1.158 72 P CA -0.678 62.490 63.100 0.113 0.000 0.758 72 P CB -0.390 31.451 31.700 0.235 0.000 0.763 73 P HA -0.078 nan 4.420 nan 0.000 0.264 73 P C 0.546 177.920 177.300 0.125 0.000 1.183 73 P CA 0.512 63.676 63.100 0.106 0.000 0.763 73 P CB 0.346 32.099 31.700 0.088 0.000 0.807 74 A N 2.791 125.655 122.820 0.073 0.000 2.234 74 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 74 A C 1.960 179.565 177.584 0.035 0.000 1.167 74 A CA 1.660 53.724 52.037 0.045 0.000 0.698 74 A CB -1.074 17.940 19.000 0.024 0.000 0.779 74 A HN 0.514 nan 8.150 nan 0.000 0.475 75 S N -2.007 113.731 115.700 0.064 0.000 2.395 75 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 75 S C 1.742 176.387 174.600 0.075 0.000 1.027 75 S CA 1.120 59.354 58.200 0.057 0.000 0.965 75 S CB -0.414 62.825 63.200 0.065 0.000 0.812 75 S HN 0.848 nan 8.310 nan 0.000 0.482 76 Y N 2.292 122.595 120.300 0.005 0.000 2.230 76 Y HA 0.194 4.744 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 0.808 58.911 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 0.022 nan 8.280 nan 0.000 0.519 77 L N 0.696 121.745 121.223 -0.290 0.000 2.357 77 L HA -0.272 4.068 4.340 -0.000 0.000 0.220 77 L C 2.124 178.815 176.870 -0.298 0.000 1.123 77 L CA 1.327 55.946 54.840 -0.368 0.000 0.782 77 L CB -0.554 41.478 42.059 -0.044 0.000 0.910 77 L HN 0.451 nan 8.230 nan 0.000 0.442 78 I N -0.327 120.116 120.570 -0.211 0.000 2.716 78 I HA -0.162 4.008 4.170 -0.000 0.000 0.259 78 I C 2.485 178.508 176.117 -0.158 0.000 1.172 78 I CA 0.415 61.630 61.300 -0.142 0.000 1.478 78 I CB -0.092 37.860 38.000 -0.081 0.000 1.104 78 I HN 0.338 nan 8.210 nan 0.000 0.439 79 R N 1.384 121.756 120.500 -0.214 0.000 2.235 79 R HA -0.069 4.271 4.340 -0.000 0.000 0.213 79 R C 1.702 177.897 176.300 -0.175 0.000 1.059 79 R CA 1.058 57.061 56.100 -0.161 0.000 0.997 79 R CB -0.623 29.603 30.300 -0.124 0.000 0.884 79 R HN 0.197 nan 8.270 nan 0.000 0.462 80 K N 0.604 120.843 120.400 -0.268 0.000 2.044 80 K HA 0.135 4.455 4.320 -0.000 0.000 0.204 80 K C 2.257 178.791 176.600 -0.110 0.000 1.049 80 K CA 1.142 57.315 56.287 -0.191 0.000 0.945 80 K CB -0.187 32.169 32.500 -0.239 0.000 0.724 80 K HN 0.263 nan 8.250 nan 0.000 0.440 81 A N 1.504 124.259 122.820 -0.109 0.000 1.877 81 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 81 A C 2.302 179.856 177.584 -0.049 0.000 1.186 81 A CA 2.042 54.040 52.037 -0.065 0.000 0.620 81 A CB -0.602 18.362 19.000 -0.061 0.000 0.822 81 A HN 0.338 nan 8.150 nan 0.000 0.443 82 A N -2.748 120.038 122.820 -0.057 0.000 1.862 82 A HA 0.425 4.745 4.320 -0.000 0.000 0.211 82 A C 2.056 179.619 177.584 -0.034 0.000 1.220 82 A CA 1.895 53.908 52.037 -0.040 0.000 0.616 82 A CB -0.575 18.401 19.000 -0.040 0.000 0.878 82 A HN 1.713 nan 8.150 nan 0.000 0.453 83 G N -1.238 107.537 108.800 -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 0.448 175.335 174.900 -0.022 0.000 1.044 83 G CA -0.209 44.873 45.100 -0.029 0.000 0.778 83 G HN 1.130 nan 8.290 nan 0.000 0.474 84 L N -0.025 121.187 121.223 -0.019 0.000 2.517 84 L HA 0.504 4.844 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 0.542 55.377 54.840 -0.009 0.000 0.839 84 L CB 0.245 42.299 42.059 -0.007 0.000 1.098 84 L HN 0.261 nan 8.230 nan 0.000 0.525 85 E N 0.661 120.867 120.200 0.010 0.000 2.127 85 E HA -0.025 4.325 4.350 -0.000 0.000 0.191 85 E C 1.538 178.156 176.600 0.031 0.000 0.964 85 E CA 0.709 57.124 56.400 0.025 0.000 0.832 85 E CB 0.328 30.043 29.700 0.026 0.000 0.790 85 E HN 0.671 nan 8.360 nan 0.000 0.465 86 K N -0.831 119.582 120.400 0.020 0.000 2.167 86 K HA 0.206 4.526 4.320 -0.000 0.000 0.214 86 K C 1.392 178.004 176.600 0.019 0.000 1.024 86 K CA 0.868 57.168 56.287 0.020 0.000 0.951 86 K CB 0.534 33.041 32.500 0.012 0.000 0.907 86 K HN 0.173 nan 8.250 nan 0.000 0.459 87 G N 0.125 108.935 108.800 0.016 0.000 4.020 87 G HA2 0.187 4.147 3.960 -0.000 0.000 0.195 87 G HA3 0.187 4.147 3.960 -0.000 0.000 0.195 87 G C -1.001 173.911 174.900 0.020 0.000 1.819 87 G CA -0.108 45.000 45.100 0.013 0.000 1.109 87 G HN 0.681 nan 8.290 nan 0.000 0.385 88 A N -1.346 121.495 122.820 0.035 0.000 2.588 88 A HA 0.583 4.903 4.320 -0.000 0.000 0.305 88 A C -0.007 177.641 177.584 0.105 0.000 0.991 88 A CA 0.930 53.001 52.037 0.058 0.000 0.784 88 A CB -0.471 18.553 19.000 0.039 0.000 1.189 88 A HN 1.327 nan 8.150 nan 0.000 0.390 89 H N 1.316 120.386 119.070 0.001 0.000 2.421 89 H HA -0.012 4.544 4.556 -0.000 0.000 0.298 89 H C 0.665 175.993 175.328 -0.000 0.000 1.087 89 H CA 1.835 57.883 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 0.629 nan 8.280 nan 0.000 0.526 90 K N 0.424 120.890 120.400 0.109 0.000 2.615 90 K HA 0.345 4.665 4.320 -0.000 0.000 0.249 90 K C -3.034 173.574 176.600 0.012 0.000 0.977 90 K CA -1.905 54.396 56.287 0.022 0.000 0.833 90 K CB 2.656 35.111 32.500 -0.076 0.000 1.208 90 K HN -0.052 nan 8.250 nan 0.000 0.443 91 P HA 0.348 nan 4.420 nan 0.000 0.296 91 P C 0.314 177.610 177.300 -0.007 0.000 1.295 91 P CA 0.528 63.630 63.100 0.004 0.000 0.754 91 P CB 0.606 32.308 31.700 0.004 0.000 1.311 92 G N -0.581 108.213 108.800 -0.010 0.000 1.894 92 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.076 92 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.076 92 G C 0.668 175.559 174.900 -0.015 0.000 0.954 92 G CA 0.211 45.303 45.100 -0.014 0.000 1.214 92 G HN 0.648 nan 8.290 nan 0.000 0.409 93 R N 1.295 121.787 120.500 -0.014 0.000 2.316 93 R HA 0.249 4.589 4.340 -0.000 0.000 0.201 93 R C -0.084 176.209 176.300 -0.012 0.000 0.888 93 R CA 0.617 56.708 56.100 -0.014 0.000 1.041 93 R CB 0.236 30.528 30.300 -0.012 0.000 1.115 93 R HN 0.425 nan 8.270 nan 0.000 0.559 94 E N 2.197 122.390 120.200 -0.010 0.000 2.179 94 E HA 0.258 4.608 4.350 -0.000 0.000 0.275 94 E C -1.036 175.561 176.600 -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 0.095 nan 8.360 nan 0.000 0.397 95 K N 1.081 121.479 120.400 -0.004 0.000 2.578 95 K HA 0.108 4.428 4.320 -0.000 0.000 0.269 95 K C -0.024 176.574 176.600 -0.002 0.000 0.941 95 K CA -0.553 55.733 56.287 -0.002 0.000 0.847 95 K CB 0.436 32.931 32.500 -0.008 0.000 1.397 95 K HN 0.163 nan 8.250 nan 0.000 0.422 96 V N -0.909 119.006 119.914 0.001 0.000 3.570 96 V HA 0.397 4.517 4.120 -0.000 0.000 0.293 96 V C 0.532 176.623 176.094 -0.005 0.000 1.237 96 V CA 0.819 63.120 62.300 0.000 0.000 1.226 96 V CB -0.963 30.863 31.823 0.005 0.000 1.028 96 V HN 0.767 nan 8.190 nan 0.000 0.430 97 G N 0.143 108.938 108.800 -0.009 0.000 2.798 97 G HA2 0.805 4.765 3.960 -0.000 0.000 0.286 97 G HA3 0.805 4.765 3.960 -0.000 0.000 0.286 97 G C -1.128 173.761 174.900 -0.017 0.000 1.389 97 G CA -1.278 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 -0.902 119.586 120.500 -0.020 0.000 2.668 98 R HA 0.570 4.910 4.340 -0.000 0.000 0.272 98 R C -1.601 174.685 176.300 -0.024 0.000 1.019 98 R CA -0.769 55.319 56.100 -0.019 0.000 0.894 98 R CB 2.622 32.917 30.300 -0.008 0.000 1.228 98 R HN 0.384 nan 8.270 nan 0.000 0.460 99 I N 2.177 122.730 120.570 -0.029 0.000 2.563 99 I HA 0.101 4.271 4.170 -0.000 0.000 0.281 99 I C 0.491 176.589 176.117 -0.031 0.000 1.110 99 I CA -0.476 60.803 61.300 -0.034 0.000 1.073 99 I CB 2.226 40.194 38.000 -0.054 0.000 1.215 99 I HN 0.761 nan 8.210 nan 0.000 0.460 100 T N 0.518 115.079 114.554 0.012 0.000 2.619 100 T HA 0.036 4.386 4.350 -0.000 0.000 0.330 100 T C 1.020 175.764 174.700 0.075 0.000 1.037 100 T CA 0.241 62.382 62.100 0.068 0.000 1.005 100 T CB 0.781 69.713 68.868 0.106 0.000 1.084 100 T HN 0.498 nan 8.240 nan 0.000 0.521 101 W N 1.522 122.818 121.300 -0.006 0.000 2.322 101 W HA -0.044 4.616 4.660 0.000 0.000 0.326 101 W C 2.736 179.252 176.519 -0.005 0.000 1.224 101 W CA 1.617 58.959 57.345 -0.005 0.000 1.257 101 W CB -0.320 29.138 29.460 -0.003 0.000 1.174 101 W HN 0.868 nan 8.180 nan 0.000 0.460 102 E N 0.888 121.247 120.200 0.264 0.000 2.516 102 E HA -0.195 4.155 4.350 -0.000 0.000 0.199 102 E C 1.623 178.272 176.600 0.082 0.000 1.069 102 E CA 1.098 57.585 56.400 0.146 0.000 0.876 102 E CB -0.596 29.168 29.700 0.106 0.000 0.843 102 E HN 0.415 nan 8.360 nan 0.000 0.530 103 Q N 1.010 120.852 119.800 0.069 0.000 2.224 103 Q HA -0.055 4.285 4.340 -0.000 0.000 0.203 103 Q C 1.824 177.827 176.000 0.005 0.000 0.970 103 Q CA 1.251 57.069 55.803 0.026 0.000 0.865 103 Q CB 0.024 28.770 28.738 0.012 0.000 0.922 103 Q HN 0.203 nan 8.270 nan 0.000 0.445 104 V N 0.131 120.047 119.914 0.003 0.000 3.461 104 V HA -0.055 4.065 4.120 -0.000 0.000 0.267 104 V C 0.954 177.052 176.094 0.007 0.000 1.186 104 V CA 0.664 62.956 62.300 -0.014 0.000 1.154 104 V CB -0.087 31.710 31.823 -0.044 0.000 0.802 104 V HN 0.260 nan 8.190 nan 0.000 0.474 105 L N -0.619 120.621 121.223 0.028 0.000 2.640 105 L HA 0.225 4.565 4.340 -0.000 0.000 0.230 105 L C 1.932 178.817 176.870 0.024 0.000 1.123 105 L CA 0.798 55.658 54.840 0.033 0.000 0.900 105 L CB -0.323 41.767 42.059 0.052 0.000 1.146 105 L HN 0.265 nan 8.230 nan 0.000 0.484 106 E N -0.251 119.959 120.200 0.017 0.000 2.230 106 E HA -0.087 4.263 4.350 -0.000 0.000 0.192 106 E C 1.724 178.329 176.600 0.007 0.000 0.987 106 E CA 0.632 57.038 56.400 0.011 0.000 0.841 106 E CB 0.170 29.872 29.700 0.004 0.000 0.783 106 E HN 0.315 nan 8.360 nan 0.000 0.481 107 I N 0.485 121.056 120.570 0.003 0.000 3.578 107 I HA 0.075 4.245 4.170 -0.000 0.000 0.295 107 I C 1.818 177.942 176.117 0.012 0.000 1.280 107 I CA 0.191 61.493 61.300 0.003 0.000 1.347 107 I CB 0.125 38.121 38.000 -0.007 0.000 1.051 107 I HN -0.045 nan 8.210 nan 0.000 0.460 108 A N 1.054 123.882 122.820 0.014 0.000 2.067 108 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 108 A C 2.181 179.776 177.584 0.019 0.000 1.158 108 A CA 1.622 53.670 52.037 0.018 0.000 0.661 108 A CB -0.624 18.389 19.000 0.022 0.000 0.801 108 A HN 0.616 nan 8.150 nan 0.000 0.452 109 K N -1.449 118.962 120.400 0.019 0.000 2.404 109 K HA 0.149 4.469 4.320 -0.000 0.000 0.194 109 K C 1.472 178.085 176.600 0.022 0.000 1.023 109 K CA 0.339 56.638 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 0.388 nan 8.250 nan 0.000 0.523 110 Q N 1.442 121.256 119.800 0.023 0.000 2.377 110 Q HA 0.143 4.483 4.340 -0.000 0.000 0.193 110 Q C -0.001 176.017 176.000 0.030 0.000 0.986 110 Q CA 0.671 56.492 55.803 0.030 0.000 0.851 110 Q CB 0.414 29.173 28.738 0.034 0.000 0.986 110 Q HN 0.167 nan 8.270 nan 0.000 0.559 111 K N 1.135 121.551 120.400 0.028 0.000 2.292 111 K HA 0.201 4.521 4.320 -0.000 0.000 0.290 111 K C 0.405 177.017 176.600 0.021 0.000 1.083 111 K CA 0.157 56.460 56.287 0.026 0.000 0.918 111 K CB 0.592 33.107 32.500 0.025 0.000 1.089 111 K HN 0.178 nan 8.250 nan 0.000 0.473 112 M N 1.583 121.196 119.600 0.021 0.000 1.957 112 M HA 0.106 4.586 4.480 -0.000 0.000 0.281 112 M C -1.777 174.533 176.300 0.017 0.000 1.076 112 M CA -0.276 55.035 55.300 0.018 0.000 1.083 112 M CB -0.323 32.288 32.600 0.018 0.000 1.933 112 M HN 0.285 nan 8.290 nan 0.000 0.667 113 P HA -0.081 nan 4.420 nan 0.000 0.211 113 P C -0.261 177.048 177.300 0.016 0.000 1.119 113 P CA 1.248 64.359 63.100 0.018 0.000 0.815 113 P CB -0.108 31.604 31.700 0.020 0.000 0.550 114 D N -1.054 119.356 120.400 0.017 0.000 2.379 114 D HA -0.031 4.609 4.640 -0.000 0.000 0.243 114 D C 1.529 177.838 176.300 0.015 0.000 1.088 114 D CA 0.255 54.264 54.000 0.015 0.000 0.925 114 D CB -0.839 39.971 40.800 0.016 0.000 0.888 114 D HN 0.087 nan 8.370 nan 0.000 0.529 115 L N -0.287 120.945 121.223 0.015 0.000 2.046 115 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 115 L C 1.276 178.152 176.870 0.011 0.000 1.077 115 L CA 1.418 56.266 54.840 0.014 0.000 0.747 115 L CB -0.198 41.870 42.059 0.014 0.000 0.896 115 L HN 0.207 nan 8.230 nan 0.000 0.432 116 N N -3.090 115.617 118.700 0.011 0.000 2.463 116 N HA -0.113 4.627 4.740 -0.000 0.000 0.207 116 N C 0.045 175.561 175.510 0.009 0.000 1.660 116 N CA 0.560 53.616 53.050 0.009 0.000 3.294 116 N CB -0.116 38.376 38.487 0.008 0.000 1.508 116 N HN 0.320 nan 8.380 nan 0.000 1.132 117 T N -1.201 113.359 114.554 0.010 0.000 2.797 117 T HA 0.475 4.825 4.350 -0.000 0.000 0.279 117 T C 0.855 175.562 174.700 0.012 0.000 0.991 117 T CA -0.321 61.786 62.100 0.011 0.000 0.979 117 T CB 1.987 70.862 68.868 0.011 0.000 0.943 117 T HN -0.029 nan 8.240 nan 0.000 0.444 118 T N 2.021 116.582 114.554 0.011 0.000 2.821 118 T HA -0.045 4.305 4.350 -0.000 0.000 0.267 118 T C 0.834 175.542 174.700 0.013 0.000 1.046 118 T CA 1.399 63.506 62.100 0.012 0.000 1.139 118 T CB -0.539 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 0.878 121.286 120.400 0.014 0.000 2.349 119 D HA 0.056 4.696 4.640 -0.000 0.000 0.239 119 D C 0.969 177.279 176.300 0.017 0.000 1.315 119 D CA -0.343 53.666 54.000 0.015 0.000 0.937 119 D CB 0.366 41.176 40.800 0.016 0.000 1.133 119 D HN -0.054 nan 8.370 nan 0.000 0.489 120 L N -0.686 120.549 121.223 0.019 0.000 2.298 120 L HA 0.049 4.389 4.340 -0.000 0.000 0.209 120 L C 2.076 178.961 176.870 0.024 0.000 1.084 120 L CA 1.106 55.959 54.840 0.021 0.000 0.816 120 L CB -0.781 41.292 42.059 0.023 0.000 0.967 120 L HN 0.575 nan 8.230 nan 0.000 0.460 121 E N -0.766 119.451 120.200 0.028 0.000 2.250 121 E HA 0.085 4.435 4.350 -0.000 0.000 0.192 121 E C 1.732 178.348 176.600 0.026 0.000 0.986 121 E CA 0.928 57.348 56.400 0.033 0.000 0.849 121 E CB -0.580 29.146 29.700 0.044 0.000 0.797 121 E HN 0.178 nan 8.360 nan 0.000 0.482 122 A N 0.370 123.202 122.820 0.021 0.000 2.278 122 A HA 0.601 4.921 4.320 -0.000 0.000 0.212 122 A C 1.800 179.392 177.584 0.012 0.000 1.213 122 A CA 0.669 52.716 52.037 0.017 0.000 0.840 122 A CB -0.168 18.842 19.000 0.016 0.000 0.866 122 A HN 0.318 nan 8.150 nan 0.000 0.489 123 A N -1.969 120.858 122.820 0.013 0.000 2.548 123 A HA 0.637 4.957 4.320 -0.000 0.000 0.236 123 A C 1.765 179.353 177.584 0.007 0.000 1.246 123 A CA 0.940 52.983 52.037 0.010 0.000 0.993 123 A CB -0.220 18.788 19.000 0.012 0.000 1.209 123 A HN 0.726 nan 8.150 nan 0.000 0.570 124 A N 1.278 124.102 122.820 0.007 0.000 1.984 124 A HA 0.012 4.332 4.320 -0.000 0.000 0.214 124 A C 1.945 179.521 177.584 -0.013 0.000 1.173 124 A CA 0.917 52.955 52.037 0.001 0.000 0.673 124 A CB -0.428 18.577 19.000 0.009 0.000 0.830 124 A HN 0.515 nan 8.150 nan 0.000 0.453 125 R N -0.386 120.107 120.500 -0.012 0.000 2.377 125 R HA 0.068 4.408 4.340 -0.000 0.000 0.207 125 R C 1.404 177.689 176.300 -0.025 0.000 1.075 125 R CA 1.229 57.313 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 0.501 120.092 119.600 -0.015 0.000 2.325 126 M HA 0.087 4.567 4.480 -0.000 0.000 0.265 126 M C 1.986 178.276 176.300 -0.017 0.000 1.094 126 M CA 1.253 56.546 55.300 -0.012 0.000 1.161 126 M CB 0.092 32.690 32.600 -0.003 0.000 1.358 126 M HN 0.067 nan 8.290 nan 0.000 0.446 127 I N 0.238 120.797 120.570 -0.019 0.000 2.830 127 I HA -0.114 4.056 4.170 -0.000 0.000 0.263 127 I C 2.325 178.418 176.117 -0.040 0.000 1.230 127 I CA 0.382 61.668 61.300 -0.023 0.000 1.480 127 I CB -0.354 37.634 38.000 -0.021 0.000 1.095 127 I HN 0.201 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 0.028 4.348 4.320 -0.000 0.000 0.215 128 A C 2.283 179.830 177.584 -0.063 0.000 1.152 128 A CA 1.359 53.349 52.037 -0.077 0.000 0.716 128 A CB -0.771 18.169 19.000 -0.100 0.000 0.794 128 A HN 0.446 nan 8.150 nan 0.000 0.465 129 G N -1.491 107.283 108.800 -0.043 0.000 2.539 129 G HA2 0.025 3.985 3.960 -0.000 0.000 0.215 129 G HA3 0.025 3.985 3.960 -0.000 0.000 0.215 129 G C 1.561 176.446 174.900 -0.026 0.000 1.141 129 G CA 0.977 46.057 45.100 -0.032 0.000 0.806 129 G HN 0.506 nan 8.290 nan 0.000 0.533 130 S N 0.354 116.039 115.700 -0.024 0.000 2.562 130 S HA 0.328 4.798 4.470 -0.000 0.000 0.221 130 S C 2.128 176.713 174.600 -0.025 0.000 0.975 130 S CA 0.901 59.091 58.200 -0.017 0.000 0.918 130 S CB -0.123 63.070 63.200 -0.012 0.000 0.772 130 S HN 0.410 nan 8.310 nan 0.000 0.531 131 A N 0.741 123.538 122.820 -0.037 0.000 2.275 131 A HA 0.365 4.685 4.320 -0.000 0.000 0.212 131 A C 1.567 179.127 177.584 -0.041 0.000 1.201 131 A CA -0.241 51.769 52.037 -0.045 0.000 0.843 131 A CB -0.016 18.945 19.000 -0.066 0.000 0.873 131 A HN 0.534 nan 8.150 nan 0.000 0.492 132 R N -1.442 119.039 120.500 -0.032 0.000 2.549 132 R HA 0.227 4.567 4.340 -0.000 0.000 0.344 132 R C 1.270 177.560 176.300 -0.016 0.000 0.979 132 R CA 0.710 56.794 56.100 -0.027 0.000 1.140 132 R CB 0.259 30.541 30.300 -0.030 0.000 1.377 132 R HN 0.320 nan 8.270 nan 0.000 0.541 133 S N 0.431 116.123 115.700 -0.013 0.000 2.655 133 S HA 0.142 4.612 4.470 -0.000 0.000 0.231 133 S C 1.625 176.226 174.600 0.002 0.000 1.044 133 S CA 0.144 58.343 58.200 -0.003 0.000 0.910 133 S CB 0.292 63.491 63.200 -0.001 0.000 0.833 133 S HN 0.116 nan 8.310 nan 0.000 0.581 134 M N 0.262 119.862 119.600 -0.000 0.000 2.435 134 M HA 0.294 4.774 4.480 -0.000 0.000 0.265 134 M C 1.792 178.093 176.300 0.003 0.000 1.104 134 M CA 1.058 56.361 55.300 0.005 0.000 1.140 134 M CB 0.205 32.806 32.600 0.002 0.000 1.372 134 M HN 0.624 nan 8.290 nan 0.000 0.456 135 G N 0.203 108.998 108.800 -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 0.578 nan 8.290 nan 0.000 0.511 136 V N 1.101 121.002 119.914 -0.020 0.000 3.160 136 V HA 0.201 4.321 4.120 -0.000 0.000 0.282 136 V C 0.574 176.645 176.094 -0.038 0.000 1.305 136 V CA 1.274 63.557 62.300 -0.029 0.000 1.365 136 V CB -0.665 31.137 31.823 -0.035 0.000 0.790 136 V HN 1.009 nan 8.190 nan 0.000 0.420 137 E N 3.811 123.990 120.200 -0.034 0.000 2.468 137 E HA 0.307 4.657 4.350 -0.000 0.000 0.263 137 E C -0.048 176.517 176.600 -0.059 0.000 1.192 137 E CA 0.550 56.926 56.400 -0.040 0.000 1.016 137 E CB 1.259 30.943 29.700 -0.027 0.000 0.980 137 E HN 1.089 nan 8.360 nan 0.000 0.467 138 V N 4.520 124.389 119.914 -0.076 0.000 2.462 138 V HA 0.194 4.314 4.120 -0.000 0.000 0.257 138 V C -1.001 175.027 176.094 -0.109 0.000 0.944 138 V CA -0.712 61.515 62.300 -0.123 0.000 0.903 138 V CB 0.853 32.562 31.823 -0.190 0.000 1.128 138 V HN 0.581 nan 8.190 nan 0.000 0.486 139 V N 6.387 126.275 119.914 -0.042 0.000 2.906 139 V HA 0.209 4.329 4.120 -0.000 0.000 0.265 139 V C 1.582 177.726 176.094 0.083 0.000 0.954 139 V CA 1.980 64.294 62.300 0.023 0.000 1.161 139 V CB -1.196 30.659 31.823 0.052 0.000 0.849 139 V HN 1.122 nan 8.190 nan 0.000 0.460 140 G N 2.224 111.074 108.800 0.085 0.000 4.373 140 G HA2 0.518 4.478 3.960 -0.000 0.000 0.195 140 G HA3 0.518 4.478 3.960 -0.000 0.000 0.195 140 G C -0.047 174.940 174.900 0.144 0.000 1.377 140 G CA 0.352 45.586 45.100 0.224 0.000 0.858 140 G HN 1.794 nan 8.290 nan 0.000 0.307 141 A N 0.000 122.837 122.820 0.029 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