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 2hs7_1_A DATA FIRST_RESID 1 DATA SEQUENCE KVFGRcELAA AMKRHGLDNY RGYSLGNWVc AAKFESNFNT QATNRNTDGS DATA SEQUENCE TDYGILQINS RWWcNDGRTP GSRNLcNIPc SALLSSDITA SVNcAKKIVS DATA SEQUENCE DGNGMNAWVA WRNRcKGTDV QAWIRGcRL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.633 176.600 0.056 0.000 0.988 1 K CA 0.000 56.298 56.287 0.018 0.000 0.838 1 K CB 0.000 32.472 32.500 -0.047 0.000 1.064 2 V N 5.001 124.902 119.914 -0.022 0.000 2.439 2 V HA 0.299 4.413 4.120 -0.011 0.000 0.271 2 V C -0.136 175.943 176.094 -0.023 0.000 1.040 2 V CA 0.038 62.371 62.300 0.055 0.000 1.002 2 V CB -0.299 31.542 31.823 0.029 0.000 1.000 2 V HN 0.514 nan 8.190 nan 0.000 0.477 3 F N 3.072 123.073 119.950 0.085 0.000 2.411 3 F HA 0.615 5.144 4.527 0.003 0.000 0.350 3 F C 1.172 177.062 175.800 0.151 0.000 1.114 3 F CA 0.042 58.059 58.000 0.028 0.000 1.135 3 F CB 1.346 40.263 39.000 -0.138 0.000 1.120 3 F HN 0.608 nan 8.300 nan 0.000 0.495 4 G N 2.613 111.519 108.800 0.176 0.000 2.539 4 G HA2 0.206 4.159 3.960 -0.011 0.000 0.258 4 G HA3 0.206 4.159 3.960 -0.011 0.000 0.258 4 G C 0.799 175.849 174.900 0.250 0.000 1.202 4 G CA -0.530 44.703 45.100 0.221 0.000 0.851 4 G HN 0.752 nan 8.290 nan 0.000 0.556 5 R N -0.013 120.714 120.500 0.379 0.000 2.096 5 R HA -0.155 4.178 4.340 -0.011 0.000 0.240 5 R C 2.160 178.557 176.300 0.163 0.000 1.139 5 R CA 2.510 58.857 56.100 0.412 0.000 0.952 5 R CB -1.030 29.460 30.300 0.317 0.000 0.854 5 R HN 0.443 nan 8.270 nan 0.000 0.436 6 c N 0.011 118.681 118.600 0.116 0.000 2.514 6 c HA 0.139 4.702 4.570 -0.011 0.000 0.271 6 c C 2.381 176.498 174.090 0.045 0.000 1.399 6 c CA 0.442 56.813 56.329 0.070 0.000 1.765 6 c CB -0.595 41.950 42.510 0.058 0.000 1.893 6 c HN 0.701 nan 8.230 nan 0.000 0.531 7 E N 0.675 120.905 120.200 0.050 0.000 2.042 7 E HA -0.135 4.208 4.350 -0.011 0.000 0.189 7 E C 2.050 178.724 176.600 0.123 0.000 0.974 7 E CA 0.695 57.134 56.400 0.065 0.000 0.806 7 E CB -0.160 29.543 29.700 0.005 0.000 0.769 7 E HN 0.401 nan 8.360 nan 0.000 0.451 8 L N 0.917 122.188 121.223 0.081 0.000 2.017 8 L HA -0.045 4.289 4.340 -0.011 0.000 0.208 8 L C 2.270 178.998 176.870 -0.238 0.000 1.073 8 L CA 2.304 57.032 54.840 -0.187 0.000 0.745 8 L CB -0.656 40.971 42.059 -0.720 0.000 0.894 8 L HN 0.216 nan 8.230 nan 0.000 0.432 9 A N -0.659 122.054 122.820 -0.178 0.000 1.969 9 A HA -0.020 4.293 4.320 -0.011 0.000 0.218 9 A C 2.426 179.983 177.584 -0.044 0.000 1.169 9 A CA 1.479 53.455 52.037 -0.102 0.000 0.635 9 A CB -1.079 17.908 19.000 -0.021 0.000 0.810 9 A HN 0.573 nan 8.150 nan 0.000 0.445 10 A N -0.072 122.741 122.820 -0.011 0.000 1.933 10 A HA 0.142 4.456 4.320 -0.011 0.000 0.218 10 A C 2.449 180.055 177.584 0.036 0.000 1.175 10 A CA 2.064 54.111 52.037 0.017 0.000 0.628 10 A CB -0.842 18.175 19.000 0.029 0.000 0.814 10 A HN 0.983 nan 8.150 nan 0.000 0.444 11 A N -0.800 122.044 122.820 0.041 0.000 1.897 11 A HA 0.015 4.328 4.320 -0.011 0.000 0.215 11 A C 2.215 179.909 177.584 0.184 0.000 1.181 11 A CA 1.517 53.651 52.037 0.161 0.000 0.620 11 A CB -0.475 18.540 19.000 0.025 0.000 0.821 11 A HN 0.498 nan 8.150 nan 0.000 0.443 12 M N -0.777 118.773 119.600 -0.084 0.000 2.213 12 M HA -0.145 4.328 4.480 -0.011 0.000 0.263 12 M C 2.201 178.431 176.300 -0.116 0.000 1.062 12 M CA 1.805 57.009 55.300 -0.161 0.000 1.105 12 M CB -0.247 32.198 32.600 -0.259 0.000 1.385 12 M HN 0.442 nan 8.290 nan 0.000 0.417 13 K N 0.629 120.991 120.400 -0.064 0.000 2.026 13 K HA -0.190 4.124 4.320 -0.011 0.000 0.208 13 K C 2.144 178.712 176.600 -0.053 0.000 1.048 13 K CA 1.384 57.639 56.287 -0.052 0.000 0.929 13 K CB -0.144 32.347 32.500 -0.015 0.000 0.713 13 K HN 0.171 nan 8.250 nan 0.000 0.439 14 R N -0.225 120.258 120.500 -0.029 0.000 2.193 14 R HA -0.152 4.182 4.340 -0.011 0.000 0.229 14 R C 1.036 177.205 176.300 -0.218 0.000 1.110 14 R CA 1.698 57.737 56.100 -0.100 0.000 0.988 14 R CB -0.174 30.067 30.300 -0.099 0.000 0.871 14 R HN 0.387 nan 8.270 nan 0.000 0.458 15 H N -1.198 117.779 119.070 -0.155 0.000 2.539 15 H HA 0.207 4.755 4.556 -0.012 0.000 0.267 15 H C 0.947 176.126 175.328 -0.249 0.000 0.982 15 H CA 0.880 56.808 56.048 -0.201 0.000 1.146 15 H CB 0.777 30.400 29.762 -0.232 0.000 1.382 15 H HN 0.534 nan 8.280 nan 0.000 0.577 16 G N 0.483 109.189 108.800 -0.157 0.000 2.147 16 G HA2 -0.272 3.681 3.960 -0.011 0.000 0.244 16 G HA3 -0.272 3.681 3.960 -0.011 0.000 0.244 16 G C 0.842 175.585 174.900 -0.262 0.000 1.005 16 G CA 0.450 45.448 45.100 -0.169 0.000 0.713 16 G HN 0.439 nan 8.290 nan 0.000 0.515 17 L N -0.052 120.941 121.223 -0.385 0.000 2.529 17 L HA 0.169 4.503 4.340 -0.011 0.000 0.223 17 L C 1.297 177.919 176.870 -0.414 0.000 1.113 17 L CA 0.223 54.649 54.840 -0.690 0.000 0.861 17 L CB 0.061 41.375 42.059 -1.242 0.000 1.012 17 L HN 0.298 nan 8.230 nan 0.000 0.461 18 D N 1.685 121.991 120.400 -0.158 0.000 2.426 18 D HA -0.111 4.522 4.640 -0.011 0.000 0.261 18 D C 0.438 176.801 176.300 0.105 0.000 1.245 18 D CA 0.460 54.467 54.000 0.013 0.000 0.917 18 D CB 0.070 40.877 40.800 0.012 0.000 1.123 18 D HN 0.073 nan 8.370 nan 0.000 0.508 19 N N 2.651 121.484 118.700 0.222 0.000 2.725 19 N HA -0.309 4.424 4.740 -0.011 0.000 0.249 19 N C -0.896 174.753 175.510 0.232 0.000 1.103 19 N CA 0.387 53.570 53.050 0.222 0.000 0.707 19 N CB -1.909 36.642 38.487 0.107 0.000 1.043 19 N HN 0.554 nan 8.380 nan 0.000 0.553 20 Y N 1.731 122.170 120.300 0.231 0.000 2.402 20 Y HA 0.171 4.715 4.550 -0.010 0.000 0.333 20 Y C 1.308 177.404 175.900 0.327 0.000 1.076 20 Y CA 0.047 58.238 58.100 0.152 0.000 1.299 20 Y CB 0.554 38.971 38.460 -0.073 0.000 1.197 20 Y HN 0.091 nan 8.280 nan 0.000 0.517 21 R N 4.086 124.305 120.500 -0.469 0.000 3.770 21 R HA -0.205 4.129 4.340 -0.011 0.000 0.305 21 R C 0.960 177.210 176.300 -0.083 0.000 1.184 21 R CA 0.965 56.947 56.100 -0.196 0.000 0.823 21 R CB -2.128 28.201 30.300 0.049 0.000 1.285 21 R HN 1.434 nan 8.270 nan 0.000 0.499 22 G N -1.161 107.588 108.800 -0.085 0.000 2.162 22 G HA2 -0.381 3.573 3.960 -0.011 0.000 0.260 22 G HA3 -0.381 3.573 3.960 -0.011 0.000 0.260 22 G C -0.106 174.674 174.900 -0.199 0.000 0.976 22 G CA 0.642 45.656 45.100 -0.142 0.000 0.655 22 G HN 0.432 nan 8.290 nan 0.000 0.533 23 Y N 2.262 122.626 120.300 0.107 0.000 2.383 23 Y HA 0.480 5.024 4.550 -0.011 0.000 0.344 23 Y C 1.324 177.323 175.900 0.166 0.000 0.986 23 Y CA -0.052 58.059 58.100 0.019 0.000 1.175 23 Y CB 1.105 39.421 38.460 -0.240 0.000 1.152 23 Y HN 0.362 nan 8.280 nan 0.000 0.511 24 S N 2.818 118.623 115.700 0.174 0.000 2.579 24 S HA -0.004 4.460 4.470 -0.011 0.000 0.275 24 S C 0.985 175.736 174.600 0.251 0.000 1.345 24 S CA -0.794 57.525 58.200 0.198 0.000 1.031 24 S CB 0.913 64.195 63.200 0.137 0.000 0.892 24 S HN 0.773 nan 8.310 nan 0.000 0.529 25 L N 3.076 124.503 121.223 0.340 0.000 2.131 25 L HA 0.135 4.469 4.340 -0.011 0.000 0.210 25 L C 2.344 179.354 176.870 0.233 0.000 1.092 25 L CA 2.269 57.361 54.840 0.421 0.000 0.759 25 L CB -1.415 40.775 42.059 0.217 0.000 0.903 25 L HN 1.003 nan 8.230 nan 0.000 0.435 26 G N -0.833 108.066 108.800 0.166 0.000 2.432 26 G HA2 -0.287 3.666 3.960 -0.011 0.000 0.219 26 G HA3 -0.287 3.666 3.960 -0.011 0.000 0.219 26 G C 1.451 176.273 174.900 -0.130 0.000 1.135 26 G CA 0.738 45.935 45.100 0.162 0.000 0.767 26 G HN 0.461 nan 8.290 nan 0.000 0.550 27 N N 0.384 118.977 118.700 -0.178 0.000 2.120 27 N HA -0.115 4.619 4.740 -0.011 0.000 0.188 27 N C 1.930 177.061 175.510 -0.633 0.000 1.024 27 N CA 1.184 53.978 53.050 -0.426 0.000 0.852 27 N CB -0.352 37.795 38.487 -0.566 0.000 1.003 27 N HN 0.624 nan 8.380 nan 0.000 0.424 28 W N 1.144 122.250 121.300 -0.323 0.000 2.436 28 W HA -0.003 4.651 4.660 -0.011 0.000 0.284 28 W C 2.243 178.527 176.519 -0.392 0.000 1.225 28 W CA -0.039 57.068 57.345 -0.396 0.000 1.271 28 W CB -0.505 28.771 29.460 -0.307 0.000 1.114 28 W HN -0.182 nan 8.180 nan 0.000 0.559 29 V N -0.149 119.680 119.914 -0.141 0.000 2.270 29 V HA -0.347 3.767 4.120 -0.011 0.000 0.245 29 V C 2.195 178.021 176.094 -0.447 0.000 1.043 29 V CA 1.798 63.976 62.300 -0.202 0.000 1.014 29 V CB -1.488 30.308 31.823 -0.046 0.000 0.645 29 V HN 0.425 nan 8.190 nan 0.000 0.447 30 c N 0.782 118.762 118.600 -1.034 0.000 2.413 30 c HA -0.100 4.463 4.570 -0.011 0.000 0.277 30 c C 3.059 176.630 174.090 -0.865 0.000 1.265 30 c CA 0.935 56.326 56.329 -1.564 0.000 1.752 30 c CB -1.256 39.936 42.510 -2.198 0.000 1.998 30 c HN 0.572 nan 8.230 nan 0.000 0.489 31 A N 0.439 122.930 122.820 -0.548 0.000 1.898 31 A HA 0.191 4.504 4.320 -0.011 0.000 0.216 31 A C 2.534 179.976 177.584 -0.237 0.000 1.181 31 A CA 2.081 53.913 52.037 -0.342 0.000 0.620 31 A CB -1.214 17.472 19.000 -0.522 0.000 0.819 31 A HN 0.888 nan 8.150 nan 0.000 0.442 32 A N 0.242 122.933 122.820 -0.215 0.000 1.883 32 A HA -0.194 4.120 4.320 -0.011 0.000 0.217 32 A C 2.070 179.710 177.584 0.094 0.000 1.186 32 A CA 2.435 54.438 52.037 -0.055 0.000 0.624 32 A CB -0.441 18.518 19.000 -0.068 0.000 0.822 32 A HN 0.489 nan 8.150 nan 0.000 0.444 33 K N -1.094 119.331 120.400 0.042 0.000 2.147 33 K HA -0.078 4.235 4.320 -0.011 0.000 0.205 33 K C 1.278 177.854 176.600 -0.039 0.000 1.049 33 K CA 1.501 57.640 56.287 -0.245 0.000 0.936 33 K CB -0.455 31.718 32.500 -0.544 0.000 0.722 33 K HN 0.352 nan 8.250 nan 0.000 0.446 34 F N 1.032 120.950 119.950 -0.053 0.000 2.335 34 F HA 0.153 4.674 4.527 -0.011 0.000 0.296 34 F C 2.091 177.900 175.800 0.014 0.000 1.091 34 F CA 0.617 58.608 58.000 -0.016 0.000 1.399 34 F CB -0.356 38.643 39.000 -0.002 0.000 1.067 34 F HN 0.081 nan 8.300 nan 0.000 0.520 35 E N -0.263 120.051 120.200 0.191 0.000 2.086 35 E HA -0.058 4.286 4.350 -0.011 0.000 0.190 35 E C 1.930 178.602 176.600 0.119 0.000 0.975 35 E CA 1.562 58.057 56.400 0.159 0.000 0.813 35 E CB -0.170 29.637 29.700 0.179 0.000 0.768 35 E HN 0.366 nan 8.360 nan 0.000 0.457 36 S N -0.151 115.611 115.700 0.104 0.000 2.733 36 S HA 0.052 4.516 4.470 -0.011 0.000 0.247 36 S C 0.465 175.121 174.600 0.093 0.000 1.043 36 S CA 0.005 58.259 58.200 0.090 0.000 1.066 36 S CB 0.138 63.386 63.200 0.080 0.000 1.045 36 S HN 0.079 nan 8.310 nan 0.000 0.586 37 N N 1.808 120.554 118.700 0.077 0.000 2.705 37 N HA -0.228 4.505 4.740 -0.011 0.000 0.255 37 N C -0.515 175.005 175.510 0.017 0.000 1.008 37 N CA 0.871 53.897 53.050 -0.040 0.000 0.742 37 N CB -2.393 36.082 38.487 -0.020 0.000 0.906 37 N HN 0.514 nan 8.380 nan 0.000 0.541 38 F N -3.258 116.706 119.950 0.023 0.000 3.093 38 F HA -0.262 4.258 4.527 -0.013 0.000 0.287 38 F C 0.828 176.693 175.800 0.107 0.000 0.882 38 F CA 0.731 58.764 58.000 0.054 0.000 1.063 38 F CB -2.313 36.758 39.000 0.120 0.000 1.097 38 F HN 0.485 nan 8.300 nan 0.000 0.604 39 N N 0.427 119.267 118.700 0.233 0.000 2.469 39 N HA 0.251 4.985 4.740 -0.011 0.000 0.253 39 N C 0.988 176.567 175.510 0.116 0.000 0.970 39 N CA 0.645 53.795 53.050 0.168 0.000 0.940 39 N CB 1.326 39.881 38.487 0.113 0.000 1.128 39 N HN 0.151 nan 8.380 nan 0.000 0.503 40 T N 2.024 116.656 114.554 0.131 0.000 3.023 40 T HA -0.000 4.343 4.350 -0.011 0.000 0.266 40 T C 0.956 175.697 174.700 0.068 0.000 1.093 40 T CA 1.388 63.529 62.100 0.068 0.000 1.129 40 T CB 0.123 69.052 68.868 0.101 0.000 0.899 40 T HN 0.584 nan 8.240 nan 0.000 0.491 41 Q N 0.418 120.264 119.800 0.077 0.000 2.360 41 Q HA 0.393 4.726 4.340 -0.011 0.000 0.202 41 Q C 0.658 176.682 176.000 0.041 0.000 0.915 41 Q CA -0.290 55.551 55.803 0.063 0.000 0.943 41 Q CB 0.293 29.067 28.738 0.059 0.000 1.064 41 Q HN 0.515 nan 8.270 nan 0.000 0.511 42 A N 1.859 124.703 122.820 0.039 0.000 2.484 42 A HA 0.240 4.554 4.320 -0.011 0.000 0.268 42 A C 0.251 177.815 177.584 -0.032 0.000 1.114 42 A CA 0.224 52.270 52.037 0.015 0.000 0.780 42 A CB -0.099 18.922 19.000 0.035 0.000 1.061 42 A HN 0.203 nan 8.150 nan 0.000 0.505 43 T N 0.996 115.498 114.554 -0.088 0.000 2.900 43 T HA 0.710 5.053 4.350 -0.011 0.000 0.295 43 T C -0.829 173.771 174.700 -0.166 0.000 1.044 43 T CA -1.119 60.850 62.100 -0.218 0.000 0.995 43 T CB 1.625 70.246 68.868 -0.413 0.000 1.072 43 T HN 0.567 nan 8.240 nan 0.000 0.473 44 N N 0.779 119.371 118.700 -0.180 0.000 2.264 44 N HA 0.382 5.115 4.740 -0.011 0.000 0.288 44 N C -1.243 174.215 175.510 -0.086 0.000 1.094 44 N CA -0.857 52.136 53.050 -0.095 0.000 0.817 44 N CB 2.857 41.319 38.487 -0.043 0.000 1.604 44 N HN 0.622 nan 8.380 nan 0.000 0.473 45 R N 1.740 122.209 120.500 -0.051 0.000 2.296 45 R HA 0.172 4.505 4.340 -0.011 0.000 0.323 45 R C -0.447 175.851 176.300 -0.004 0.000 1.067 45 R CA -0.013 56.072 56.100 -0.025 0.000 0.946 45 R CB -0.429 29.863 30.300 -0.013 0.000 0.991 45 R HN 0.406 nan 8.270 nan 0.000 0.448 46 N N 2.246 120.952 118.700 0.011 0.000 2.530 46 N HA -0.020 4.713 4.740 -0.011 0.000 0.273 46 N C 0.606 176.130 175.510 0.023 0.000 1.173 46 N CA 0.638 53.702 53.050 0.023 0.000 0.967 46 N CB 1.532 40.043 38.487 0.040 0.000 1.109 46 N HN 0.793 nan 8.380 nan 0.000 0.453 47 T N -1.917 112.650 114.554 0.021 0.000 2.881 47 T HA -0.174 4.169 4.350 -0.011 0.000 0.270 47 T C 0.933 175.646 174.700 0.021 0.000 1.068 47 T CA 1.047 63.157 62.100 0.018 0.000 1.131 47 T CB -0.102 68.775 68.868 0.015 0.000 0.871 47 T HN 0.592 nan 8.240 nan 0.000 0.479 48 D N 1.234 121.650 120.400 0.027 0.000 2.363 48 D HA 0.171 4.805 4.640 -0.011 0.000 0.226 48 D C 1.543 177.861 176.300 0.030 0.000 1.020 48 D CA 0.635 54.651 54.000 0.027 0.000 0.892 48 D CB -0.768 40.052 40.800 0.033 0.000 0.900 48 D HN 0.692 nan 8.370 nan 0.000 0.531 49 G N 0.145 108.964 108.800 0.032 0.000 2.134 49 G HA2 -0.231 3.723 3.960 -0.011 0.000 0.209 49 G HA3 -0.231 3.723 3.960 -0.011 0.000 0.209 49 G C 0.247 175.176 174.900 0.048 0.000 0.993 49 G CA 0.341 45.461 45.100 0.034 0.000 0.669 49 G HN 0.811 nan 8.290 nan 0.000 0.519 50 S N -1.144 114.592 115.700 0.059 0.000 2.759 50 S HA 0.910 5.373 4.470 -0.011 0.000 0.310 50 S C -0.251 174.405 174.600 0.094 0.000 1.123 50 S CA 0.266 58.518 58.200 0.087 0.000 0.959 50 S CB 2.689 65.945 63.200 0.094 0.000 1.172 50 S HN 0.666 nan 8.310 nan 0.000 0.539 51 T N 1.390 116.038 114.554 0.156 0.000 2.893 51 T HA 0.511 4.855 4.350 -0.011 0.000 0.291 51 T C -1.725 173.056 174.700 0.134 0.000 1.028 51 T CA -0.601 61.557 62.100 0.096 0.000 0.995 51 T CB 1.378 70.262 68.868 0.028 0.000 1.051 51 T HN 0.598 nan 8.240 nan 0.000 0.470 52 D N 1.583 121.964 120.400 -0.032 0.000 2.277 52 D HA 0.431 5.065 4.640 -0.011 0.000 0.249 52 D C -0.904 175.323 176.300 -0.122 0.000 1.134 52 D CA 0.333 54.343 54.000 0.016 0.000 0.863 52 D CB 0.497 41.301 40.800 0.008 0.000 1.143 52 D HN 0.369 nan 8.370 nan 0.000 0.458 53 Y N 0.347 120.672 120.300 0.043 0.000 2.536 53 Y HA 0.563 5.106 4.550 -0.012 0.000 0.347 53 Y C 0.924 176.843 175.900 0.033 0.000 1.000 53 Y CA -0.615 57.506 58.100 0.036 0.000 1.051 53 Y CB 2.360 40.838 38.460 0.030 0.000 1.259 53 Y HN 0.584 nan 8.280 nan 0.000 0.468 54 G N 1.427 110.328 108.800 0.168 0.000 2.712 54 G HA2 -0.241 3.713 3.960 -0.011 0.000 0.686 54 G HA3 -0.241 3.713 3.960 -0.011 0.000 0.686 54 G C 0.290 175.222 174.900 0.053 0.000 1.321 54 G CA -0.225 44.930 45.100 0.091 0.000 0.813 54 G HN 0.955 nan 8.290 nan 0.000 0.599 55 I N 0.184 120.750 120.570 -0.006 0.000 2.493 55 I HA 0.017 4.180 4.170 -0.011 0.000 0.254 55 I C 2.158 178.267 176.117 -0.013 0.000 1.160 55 I CA 1.092 62.376 61.300 -0.027 0.000 1.445 55 I CB -0.117 37.804 38.000 -0.132 0.000 1.086 55 I HN 0.472 nan 8.210 nan 0.000 0.433 56 L N 0.991 122.208 121.223 -0.010 0.000 2.627 56 L HA 0.053 4.387 4.340 -0.011 0.000 0.233 56 L C 0.392 177.435 176.870 0.289 0.000 1.144 56 L CA 0.001 54.866 54.840 0.042 0.000 0.892 56 L CB -0.271 41.794 42.059 0.009 0.000 1.039 56 L HN 0.315 nan 8.230 nan 0.000 0.442 57 Q N 0.469 120.380 119.800 0.186 0.000 2.435 57 Q HA -0.199 4.135 4.340 -0.011 0.000 0.312 57 Q C -0.199 175.911 176.000 0.183 0.000 1.333 57 Q CA 0.921 56.832 55.803 0.181 0.000 0.883 57 Q CB -1.948 26.895 28.738 0.175 0.000 1.170 57 Q HN 0.470 nan 8.270 nan 0.000 0.443 58 I N 1.276 121.947 120.570 0.168 0.000 2.471 58 I HA 0.016 4.180 4.170 -0.011 0.000 0.286 58 I C 1.079 177.278 176.117 0.136 0.000 1.079 58 I CA -0.161 61.188 61.300 0.082 0.000 1.398 58 I CB 0.449 38.456 38.000 0.012 0.000 1.403 58 I HN 0.062 nan 8.210 nan 0.000 0.530 59 N N 4.148 122.911 118.700 0.105 0.000 2.442 59 N HA 0.017 4.751 4.740 -0.011 0.000 0.265 59 N C 0.924 176.537 175.510 0.171 0.000 1.138 59 N CA -0.023 53.114 53.050 0.145 0.000 0.956 59 N CB 1.002 39.533 38.487 0.073 0.000 1.067 59 N HN 0.600 nan 8.380 nan 0.000 0.474 60 S N 2.973 118.790 115.700 0.196 0.000 2.607 60 S HA -0.062 4.402 4.470 -0.011 0.000 0.224 60 S C 1.702 176.348 174.600 0.076 0.000 0.969 60 S CA 0.012 58.290 58.200 0.130 0.000 0.927 60 S CB -0.023 63.290 63.200 0.188 0.000 0.772 60 S HN 0.602 nan 8.310 nan 0.000 0.533 61 R N 2.086 122.628 120.500 0.070 0.000 2.105 61 R HA -0.084 4.250 4.340 -0.011 0.000 0.239 61 R C 1.703 178.086 176.300 0.140 0.000 1.135 61 R CA 2.311 58.471 56.100 0.099 0.000 0.967 61 R CB -0.555 29.831 30.300 0.145 0.000 0.861 61 R HN 0.859 nan 8.270 nan 0.000 0.442 62 W N -4.315 116.839 121.300 -0.244 0.000 1.686 62 W HA 0.218 4.872 4.660 -0.009 0.000 0.209 62 W C 0.831 177.096 176.519 -0.424 0.000 0.828 62 W CA -0.696 56.424 57.345 -0.376 0.000 0.960 62 W CB -0.904 28.267 29.460 -0.481 0.000 0.883 62 W HN -0.001 nan 8.180 nan 0.000 0.533 63 W N 3.153 124.303 121.300 -0.250 0.000 2.408 63 W HA 0.023 4.677 4.660 -0.010 0.000 0.311 63 W C 1.479 177.932 176.519 -0.109 0.000 1.190 63 W CA 2.223 59.423 57.345 -0.242 0.000 1.321 63 W CB -0.407 28.846 29.460 -0.346 0.000 1.143 63 W HN -0.152 nan 8.180 nan 0.000 0.501 64 c N -1.057 117.603 118.600 0.099 0.000 2.973 64 c HA 0.599 5.163 4.570 -0.011 0.000 0.329 64 c C -0.386 173.670 174.090 -0.056 0.000 1.327 64 c CA -1.295 55.032 56.329 -0.003 0.000 1.632 64 c CB 0.971 43.431 42.510 -0.083 0.000 2.098 64 c HN 0.199 nan 8.230 nan 0.000 0.469 65 N N 1.178 119.824 118.700 -0.091 0.000 2.501 65 N HA 0.337 5.070 4.740 -0.011 0.000 0.245 65 N C -0.016 175.409 175.510 -0.141 0.000 0.974 65 N CA -0.174 52.827 53.050 -0.082 0.000 0.941 65 N CB 0.803 39.264 38.487 -0.044 0.000 1.122 65 N HN 0.844 nan 8.380 nan 0.000 0.507 66 D N 2.004 122.324 120.400 -0.133 0.000 2.398 66 D HA 0.174 4.807 4.640 -0.011 0.000 0.210 66 D C 1.099 177.399 176.300 0.001 0.000 1.094 66 D CA 0.224 54.145 54.000 -0.132 0.000 0.839 66 D CB -0.328 40.432 40.800 -0.067 0.000 0.963 66 D HN 0.613 nan 8.370 nan 0.000 0.506 67 G N 1.400 110.199 108.800 -0.002 0.000 2.155 67 G HA2 -0.392 3.562 3.960 -0.011 0.000 0.257 67 G HA3 -0.392 3.562 3.960 -0.011 0.000 0.257 67 G C 0.951 175.871 174.900 0.033 0.000 0.983 67 G CA 0.428 45.537 45.100 0.015 0.000 0.676 67 G HN 0.526 nan 8.290 nan 0.000 0.528 68 R N -0.199 120.330 120.500 0.049 0.000 2.565 68 R HA 0.296 4.630 4.340 -0.011 0.000 0.347 68 R C -0.261 176.067 176.300 0.048 0.000 1.010 68 R CA 0.610 56.741 56.100 0.053 0.000 1.126 68 R CB 0.645 30.987 30.300 0.071 0.000 1.331 68 R HN 0.249 nan 8.270 nan 0.000 0.552 69 T N 3.167 117.746 114.554 0.042 0.000 2.833 69 T HA 0.354 4.697 4.350 -0.011 0.000 0.297 69 T C -2.648 172.067 174.700 0.025 0.000 1.015 69 T CA -1.318 60.806 62.100 0.039 0.000 0.963 69 T CB 1.861 70.759 68.868 0.050 0.000 0.955 69 T HN 0.055 nan 8.240 nan 0.000 0.449 70 P HA 0.330 nan 4.420 nan 0.000 0.276 70 P C 0.923 178.227 177.300 0.006 0.000 1.230 70 P CA 0.176 63.282 63.100 0.010 0.000 0.776 70 P CB 0.780 32.484 31.700 0.008 0.000 0.888 71 G N 2.118 110.916 108.800 -0.002 0.000 2.148 71 G HA2 -0.255 3.699 3.960 -0.011 0.000 0.254 71 G HA3 -0.255 3.699 3.960 -0.011 0.000 0.254 71 G C 0.303 175.202 174.900 -0.003 0.000 0.981 71 G CA 0.297 45.390 45.100 -0.013 0.000 0.670 71 G HN 0.909 nan 8.290 nan 0.000 0.528 72 S N -0.453 115.256 115.700 0.014 0.000 2.562 72 S HA 0.558 5.021 4.470 -0.011 0.000 0.281 72 S C 1.438 176.053 174.600 0.025 0.000 1.333 72 S CA -0.044 58.176 58.200 0.033 0.000 1.052 72 S CB 1.675 64.893 63.200 0.030 0.000 0.884 72 S HN 0.314 nan 8.310 nan 0.000 0.506 73 R N 1.696 122.228 120.500 0.053 0.000 2.156 73 R HA 0.159 4.492 4.340 -0.011 0.000 0.207 73 R C 0.208 176.534 176.300 0.044 0.000 1.040 73 R CA 0.297 56.420 56.100 0.037 0.000 1.013 73 R CB -0.846 29.486 30.300 0.054 0.000 0.931 73 R HN 0.863 nan 8.270 nan 0.000 0.465 74 N N 1.179 119.910 118.700 0.051 0.000 2.740 74 N HA -0.198 4.535 4.740 -0.011 0.000 0.248 74 N C 0.797 176.366 175.510 0.098 0.000 1.062 74 N CA 0.334 53.420 53.050 0.061 0.000 0.704 74 N CB -1.132 37.376 38.487 0.034 0.000 0.968 74 N HN 0.238 nan 8.380 nan 0.000 0.547 75 L N -0.831 120.479 121.223 0.145 0.000 2.079 75 L HA -0.200 4.134 4.340 -0.011 0.000 0.210 75 L C 2.260 179.260 176.870 0.215 0.000 1.081 75 L CA 1.511 56.471 54.840 0.200 0.000 0.752 75 L CB -0.146 42.083 42.059 0.284 0.000 0.896 75 L HN 0.464 nan 8.230 nan 0.000 0.433 76 c N -0.147 118.601 118.600 0.245 0.000 2.472 76 c HA 0.001 4.564 4.570 -0.011 0.000 0.278 76 c C 1.122 175.258 174.090 0.076 0.000 1.447 76 c CA 0.072 56.491 56.329 0.149 0.000 1.773 76 c CB -1.818 40.759 42.510 0.111 0.000 1.793 76 c HN 0.667 nan 8.230 nan 0.000 0.544 77 N N -0.157 118.586 118.700 0.072 0.000 2.738 77 N HA -0.175 4.559 4.740 -0.011 0.000 0.249 77 N C -0.840 174.680 175.510 0.018 0.000 1.047 77 N CA 0.264 53.338 53.050 0.039 0.000 0.707 77 N CB -1.078 37.431 38.487 0.037 0.000 0.937 77 N HN 0.547 nan 8.380 nan 0.000 0.545 78 I N -0.741 119.834 120.570 0.009 0.000 2.769 78 I HA 0.461 4.624 4.170 -0.011 0.000 0.298 78 I C -2.294 173.801 176.117 -0.037 0.000 1.128 78 I CA -2.220 59.072 61.300 -0.013 0.000 1.031 78 I CB 2.172 40.161 38.000 -0.018 0.000 1.235 78 I HN -0.241 nan 8.210 nan 0.000 0.423 79 P HA 0.100 nan 4.420 nan 0.000 0.271 79 P C 0.248 177.471 177.300 -0.127 0.000 1.218 79 P CA -0.316 62.737 63.100 -0.077 0.000 0.780 79 P CB 0.598 32.268 31.700 -0.051 0.000 0.901 80 c N 0.403 118.855 118.600 -0.247 0.000 2.432 80 c HA -0.082 4.482 4.570 -0.011 0.000 0.280 80 c C 2.756 176.704 174.090 -0.237 0.000 1.353 80 c CA 1.467 57.532 56.329 -0.441 0.000 1.766 80 c CB -1.447 40.344 42.510 -1.198 0.000 1.924 80 c HN 0.643 nan 8.230 nan 0.000 0.509 81 S N 0.314 115.949 115.700 -0.109 0.000 2.522 81 S HA 0.075 4.539 4.470 -0.011 0.000 0.227 81 S C 1.844 176.459 174.600 0.026 0.000 0.986 81 S CA 0.872 59.092 58.200 0.033 0.000 0.929 81 S CB -0.158 63.071 63.200 0.048 0.000 0.769 81 S HN 0.621 nan 8.310 nan 0.000 0.529 82 A N 0.743 123.557 122.820 -0.010 0.000 2.121 82 A HA 0.176 4.489 4.320 -0.011 0.000 0.218 82 A C 1.815 179.399 177.584 -0.000 0.000 1.154 82 A CA 0.679 52.713 52.037 -0.006 0.000 0.679 82 A CB -0.414 18.574 19.000 -0.019 0.000 0.795 82 A HN 0.582 nan 8.150 nan 0.000 0.458 83 L N -1.147 120.083 121.223 0.012 0.000 2.492 83 L HA 0.069 4.403 4.340 -0.011 0.000 0.223 83 L C 1.534 178.434 176.870 0.050 0.000 1.132 83 L CA 0.393 55.249 54.840 0.027 0.000 0.850 83 L CB -0.078 42.022 42.059 0.068 0.000 0.966 83 L HN 0.330 nan 8.230 nan 0.000 0.454 84 L N -1.229 120.037 121.223 0.072 0.000 2.640 84 L HA 0.152 4.485 4.340 -0.011 0.000 0.230 84 L C 1.158 178.064 176.870 0.060 0.000 1.123 84 L CA -0.297 54.591 54.840 0.079 0.000 0.900 84 L CB 0.023 42.152 42.059 0.117 0.000 1.146 84 L HN 0.159 nan 8.230 nan 0.000 0.484 85 S N -0.971 114.754 115.700 0.043 0.000 2.600 85 S HA 0.052 4.515 4.470 -0.011 0.000 0.265 85 S C 1.352 175.989 174.600 0.061 0.000 1.325 85 S CA -0.092 58.133 58.200 0.043 0.000 1.002 85 S CB 1.307 64.524 63.200 0.028 0.000 0.921 85 S HN 0.282 nan 8.310 nan 0.000 0.554 86 S N -1.002 114.742 115.700 0.074 0.000 2.555 86 S HA -0.029 4.434 4.470 -0.011 0.000 0.230 86 S C 0.148 174.822 174.600 0.123 0.000 0.978 86 S CA 0.323 58.592 58.200 0.116 0.000 0.934 86 S CB -0.508 62.734 63.200 0.069 0.000 0.766 86 S HN 0.768 nan 8.310 nan 0.000 0.533 87 D N 0.834 121.275 120.400 0.069 0.000 2.274 87 D HA 0.361 4.995 4.640 -0.011 0.000 0.239 87 D C 0.837 177.125 176.300 -0.020 0.000 1.104 87 D CA -0.581 53.455 54.000 0.060 0.000 0.840 87 D CB 0.724 41.558 40.800 0.057 0.000 1.100 87 D HN 0.154 nan 8.370 nan 0.000 0.477 88 I N 2.148 122.640 120.570 -0.130 0.000 2.546 88 I HA -0.188 3.975 4.170 -0.011 0.000 0.255 88 I C 1.913 177.896 176.117 -0.224 0.000 1.163 88 I CA 0.679 61.748 61.300 -0.384 0.000 1.457 88 I CB 0.094 37.543 38.000 -0.919 0.000 1.092 88 I HN 0.407 nan 8.210 nan 0.000 0.434 89 T N 0.639 115.211 114.554 0.030 0.000 3.007 89 T HA -0.063 4.280 4.350 -0.011 0.000 0.270 89 T C 1.919 176.604 174.700 -0.024 0.000 1.107 89 T CA 1.147 63.306 62.100 0.098 0.000 1.118 89 T CB -0.039 68.888 68.868 0.099 0.000 0.889 89 T HN 0.468 nan 8.240 nan 0.000 0.506 90 A N 0.642 123.439 122.820 -0.040 0.000 1.855 90 A HA 0.014 4.328 4.320 -0.011 0.000 0.213 90 A C 2.609 180.140 177.584 -0.087 0.000 1.195 90 A CA 1.526 53.531 52.037 -0.053 0.000 0.610 90 A CB -0.792 18.186 19.000 -0.035 0.000 0.837 90 A HN 0.406 nan 8.150 nan 0.000 0.444 91 S N -0.553 115.081 115.700 -0.110 0.000 2.368 91 S HA -0.111 4.353 4.470 -0.011 0.000 0.224 91 S C 1.926 176.424 174.600 -0.169 0.000 1.029 91 S CA 1.305 59.431 58.200 -0.124 0.000 0.988 91 S CB -0.376 62.745 63.200 -0.132 0.000 0.838 91 S HN 0.289 nan 8.310 nan 0.000 0.462 92 V N 2.786 122.566 119.914 -0.223 0.000 2.332 92 V HA -0.185 3.928 4.120 -0.011 0.000 0.248 92 V C 2.339 178.267 176.094 -0.277 0.000 1.055 92 V CA 1.899 64.023 62.300 -0.293 0.000 1.038 92 V CB -0.719 30.928 31.823 -0.294 0.000 0.651 92 V HN 0.464 nan 8.190 nan 0.000 0.450 93 N N -0.812 117.770 118.700 -0.196 0.000 2.309 93 N HA -0.162 4.571 4.740 -0.011 0.000 0.182 93 N C 1.684 177.087 175.510 -0.178 0.000 1.018 93 N CA 1.755 54.696 53.050 -0.181 0.000 0.876 93 N CB -0.495 37.922 38.487 -0.116 0.000 0.972 93 N HN 0.567 nan 8.380 nan 0.000 0.434 94 c N -0.576 117.923 118.600 -0.169 0.000 2.673 94 c HA 0.537 5.100 4.570 -0.011 0.000 0.264 94 c C 2.425 176.364 174.090 -0.253 0.000 1.304 94 c CA 0.445 56.657 56.329 -0.194 0.000 1.727 94 c CB -1.413 40.996 42.510 -0.170 0.000 1.932 94 c HN 0.446 nan 8.230 nan 0.000 0.563 95 A N 0.540 123.241 122.820 -0.198 0.000 1.968 95 A HA -0.057 4.256 4.320 -0.011 0.000 0.217 95 A C 2.269 179.778 177.584 -0.126 0.000 1.169 95 A CA 1.226 53.214 52.037 -0.082 0.000 0.638 95 A CB -0.539 18.405 19.000 -0.094 0.000 0.812 95 A HN 0.678 nan 8.150 nan 0.000 0.446 96 K N -0.198 120.004 120.400 -0.329 0.000 2.103 96 K HA -0.161 4.153 4.320 -0.011 0.000 0.207 96 K C 1.913 178.447 176.600 -0.110 0.000 1.048 96 K CA 1.777 57.796 56.287 -0.447 0.000 0.930 96 K CB -0.134 31.974 32.500 -0.653 0.000 0.716 96 K HN 0.406 nan 8.250 nan 0.000 0.444 97 K N 0.324 120.640 120.400 -0.141 0.000 2.228 97 K HA 0.048 4.361 4.320 -0.011 0.000 0.202 97 K C 1.933 178.443 176.600 -0.151 0.000 1.051 97 K CA 0.478 56.714 56.287 -0.085 0.000 0.960 97 K CB 0.151 32.598 32.500 -0.088 0.000 0.743 97 K HN 0.089 nan 8.250 nan 0.000 0.458 98 I N 0.765 121.144 120.570 -0.318 0.000 2.315 98 I HA -0.220 3.943 4.170 -0.011 0.000 0.248 98 I C 2.011 178.097 176.117 -0.051 0.000 1.117 98 I CA 0.964 61.999 61.300 -0.443 0.000 1.404 98 I CB -0.165 37.431 38.000 -0.673 0.000 1.071 98 I HN -0.014 nan 8.210 nan 0.000 0.419 99 V N -3.266 116.719 119.914 0.118 0.000 2.871 99 V HA -0.048 4.065 4.120 -0.011 0.000 0.256 99 V C 2.183 178.403 176.094 0.211 0.000 1.082 99 V CA 1.182 63.612 62.300 0.217 0.000 1.105 99 V CB -0.582 31.446 31.823 0.341 0.000 0.713 99 V HN 0.220 nan 8.190 nan 0.000 0.473 100 S N 0.741 116.554 115.700 0.188 0.000 2.500 100 S HA -0.136 4.327 4.470 -0.011 0.000 0.239 100 S C 1.442 176.141 174.600 0.166 0.000 0.989 100 S CA 1.390 59.696 58.200 0.176 0.000 0.951 100 S CB -0.471 62.820 63.200 0.151 0.000 0.759 100 S HN 0.644 nan 8.310 nan 0.000 0.523 101 D N 0.617 121.129 120.400 0.188 0.000 2.349 101 D HA 0.147 4.780 4.640 -0.011 0.000 0.224 101 D C 1.527 177.933 176.300 0.177 0.000 1.029 101 D CA 0.559 54.689 54.000 0.217 0.000 0.879 101 D CB -0.131 40.862 40.800 0.321 0.000 0.906 101 D HN 0.450 nan 8.370 nan 0.000 0.528 102 G N 1.934 110.833 108.800 0.163 0.000 2.168 102 G HA2 -0.366 3.587 3.960 -0.011 0.000 0.257 102 G HA3 -0.366 3.587 3.960 -0.011 0.000 0.257 102 G C 0.856 175.850 174.900 0.157 0.000 0.997 102 G CA 0.626 45.815 45.100 0.149 0.000 0.708 102 G HN 0.345 nan 8.290 nan 0.000 0.520 103 N N 0.454 119.256 118.700 0.169 0.000 2.235 103 N HA 0.456 5.190 4.740 -0.011 0.000 0.209 103 N C 1.298 176.907 175.510 0.165 0.000 1.122 103 N CA 1.820 54.969 53.050 0.165 0.000 0.845 103 N CB -0.010 38.587 38.487 0.183 0.000 1.004 103 N HN 1.644 nan 8.380 nan 0.000 0.499 104 G N 0.443 109.348 108.800 0.174 0.000 2.828 104 G HA2 -0.262 3.691 3.960 -0.011 0.000 0.463 104 G HA3 -0.262 3.691 3.960 -0.011 0.000 0.463 104 G C 0.325 175.256 174.900 0.051 0.000 1.394 104 G CA -0.117 45.084 45.100 0.170 0.000 0.862 104 G HN 0.244 nan 8.290 nan 0.000 0.540 105 M N 1.252 120.715 119.600 -0.229 0.000 2.696 105 M HA 0.065 4.538 4.480 -0.011 0.000 0.220 105 M C 1.605 178.097 176.300 0.320 0.000 1.133 105 M CA 0.111 55.275 55.300 -0.227 0.000 1.016 105 M CB -0.325 31.347 32.600 -1.547 0.000 1.740 105 M HN 0.468 nan 8.290 nan 0.000 0.502 106 N N 0.276 119.165 118.700 0.315 0.000 2.461 106 N HA 0.064 4.797 4.740 -0.011 0.000 0.188 106 N C 1.384 176.988 175.510 0.157 0.000 1.134 106 N CA 0.334 53.573 53.050 0.316 0.000 0.878 106 N CB 0.338 38.981 38.487 0.259 0.000 0.972 106 N HN 0.347 nan 8.380 nan 0.000 0.456 107 A N -0.182 122.652 122.820 0.022 0.000 2.067 107 A HA -0.001 4.312 4.320 -0.011 0.000 0.217 107 A C 0.543 177.901 177.584 -0.376 0.000 1.156 107 A CA 0.220 52.085 52.037 -0.287 0.000 0.683 107 A CB 0.034 18.607 19.000 -0.711 0.000 0.808 107 A HN 0.225 nan 8.150 nan 0.000 0.455 108 W N -0.213 121.120 121.300 0.055 0.000 2.376 108 W HA 0.393 5.047 4.660 -0.011 0.000 0.312 108 W C 0.553 177.144 176.519 0.120 0.000 1.060 108 W CA -0.778 56.605 57.345 0.063 0.000 1.221 108 W CB 1.562 31.033 29.460 0.019 0.000 1.281 108 W HN -0.076 nan 8.180 nan 0.000 0.456 109 V N 3.448 123.522 119.914 0.268 0.000 2.427 109 V HA -0.295 3.819 4.120 -0.011 0.000 0.248 109 V C 2.142 178.350 176.094 0.189 0.000 1.051 109 V CA 2.575 64.983 62.300 0.180 0.000 1.048 109 V CB -0.943 30.949 31.823 0.114 0.000 0.666 109 V HN 0.725 nan 8.190 nan 0.000 0.456 110 A N -0.847 122.119 122.820 0.245 0.000 1.873 110 A HA -0.246 4.067 4.320 -0.011 0.000 0.215 110 A C 1.958 179.708 177.584 0.277 0.000 1.186 110 A CA 1.702 53.875 52.037 0.226 0.000 0.616 110 A CB -0.855 18.315 19.000 0.282 0.000 0.823 110 A HN 0.709 nan 8.150 nan 0.000 0.442 111 W N 1.167 122.534 121.300 0.111 0.000 2.358 111 W HA -0.208 4.446 4.660 -0.011 0.000 0.303 111 W C 2.268 178.822 176.519 0.058 0.000 1.208 111 W CA 2.130 59.495 57.345 0.033 0.000 1.274 111 W CB -0.186 29.215 29.460 -0.099 0.000 1.138 111 W HN 0.324 nan 8.180 nan 0.000 0.515 112 R N 0.927 121.527 120.500 0.167 0.000 2.094 112 R HA -0.209 4.124 4.340 -0.011 0.000 0.239 112 R C 1.487 177.710 176.300 -0.128 0.000 1.137 112 R CA 2.558 58.662 56.100 0.007 0.000 0.943 112 R CB -0.959 29.424 30.300 0.140 0.000 0.850 112 R HN 0.186 nan 8.270 nan 0.000 0.433 113 N N -1.252 117.412 118.700 -0.060 0.000 2.193 113 N HA 0.060 4.793 4.740 -0.011 0.000 0.210 113 N C 0.957 176.422 175.510 -0.076 0.000 1.215 113 N CA 0.264 53.264 53.050 -0.083 0.000 0.901 113 N CB 0.567 39.027 38.487 -0.045 0.000 1.060 113 N HN 0.272 nan 8.380 nan 0.000 0.508 114 R N -0.323 120.150 120.500 -0.045 0.000 2.373 114 R HA 0.240 4.574 4.340 -0.011 0.000 0.221 114 R C 1.127 177.522 176.300 0.158 0.000 0.893 114 R CA 0.273 56.354 56.100 -0.031 0.000 1.049 114 R CB 0.048 30.226 30.300 -0.203 0.000 1.119 114 R HN 0.066 nan 8.270 nan 0.000 0.535 115 c N 0.569 119.241 118.600 0.120 0.000 3.403 115 c HA 0.419 4.982 4.570 -0.011 0.000 0.317 115 c C 0.301 174.337 174.090 -0.090 0.000 1.346 115 c CA -0.424 56.005 56.329 0.167 0.000 1.743 115 c CB -0.297 42.336 42.510 0.204 0.000 2.308 115 c HN 0.238 nan 8.230 nan 0.000 0.675 116 K N 0.186 120.384 120.400 -0.336 0.000 2.120 116 K HA 0.424 4.737 4.320 -0.011 0.000 0.245 116 K C 1.057 177.587 176.600 -0.116 0.000 1.024 116 K CA 0.800 56.862 56.287 -0.375 0.000 0.906 116 K CB 0.222 32.404 32.500 -0.530 0.000 1.051 116 K HN 0.368 nan 8.250 nan 0.000 0.491 117 G N 1.046 109.801 108.800 -0.075 0.000 2.225 117 G HA2 -0.259 3.694 3.960 -0.011 0.000 0.267 117 G HA3 -0.259 3.694 3.960 -0.011 0.000 0.267 117 G C 0.039 174.954 174.900 0.025 0.000 1.024 117 G CA 0.941 46.028 45.100 -0.022 0.000 0.784 117 G HN 0.685 nan 8.290 nan 0.000 0.507 118 T N -3.335 111.261 114.554 0.070 0.000 2.838 118 T HA 0.583 4.927 4.350 -0.011 0.000 0.292 118 T C -0.656 174.108 174.700 0.108 0.000 1.113 118 T CA -0.191 61.967 62.100 0.098 0.000 1.008 118 T CB 2.206 71.177 68.868 0.171 0.000 1.259 118 T HN 0.124 nan 8.240 nan 0.000 0.520 119 D N 1.063 121.497 120.400 0.057 0.000 2.434 119 D HA 0.047 4.681 4.640 -0.011 0.000 0.252 119 D C 1.623 178.007 176.300 0.140 0.000 1.185 119 D CA -0.083 53.944 54.000 0.045 0.000 0.886 119 D CB 1.203 41.977 40.800 -0.042 0.000 1.148 119 D HN 0.549 nan 8.370 nan 0.000 0.483 120 V N 2.485 122.521 119.914 0.203 0.000 2.488 120 V HA -0.135 3.978 4.120 -0.011 0.000 0.246 120 V C 2.016 178.312 176.094 0.337 0.000 1.046 120 V CA 1.346 63.849 62.300 0.339 0.000 1.053 120 V CB -0.736 31.228 31.823 0.236 0.000 0.679 120 V HN 0.502 nan 8.190 nan 0.000 0.458 121 Q N 1.524 121.428 119.800 0.173 0.000 2.369 121 Q HA 0.200 4.534 4.340 -0.011 0.000 0.206 121 Q C 1.990 178.042 176.000 0.087 0.000 0.963 121 Q CA 1.555 57.439 55.803 0.135 0.000 0.894 121 Q CB -0.682 28.102 28.738 0.076 0.000 0.965 121 Q HN 0.729 nan 8.270 nan 0.000 0.475 122 A N -0.305 122.497 122.820 -0.030 0.000 2.070 122 A HA -0.136 4.177 4.320 -0.011 0.000 0.220 122 A C 1.587 178.976 177.584 -0.325 0.000 1.159 122 A CA 1.112 53.002 52.037 -0.246 0.000 0.656 122 A CB -0.963 17.763 19.000 -0.457 0.000 0.800 122 A HN 0.646 nan 8.150 nan 0.000 0.453 123 W N -0.811 120.505 121.300 0.026 0.000 2.476 123 W HA 0.107 4.759 4.660 -0.013 0.000 0.281 123 W C 1.320 177.866 176.519 0.046 0.000 1.230 123 W CA 0.521 57.887 57.345 0.035 0.000 1.287 123 W CB -0.207 29.272 29.460 0.031 0.000 1.108 123 W HN 0.254 nan 8.180 nan 0.000 0.567 124 I N 0.550 121.263 120.570 0.238 0.000 3.928 124 I HA 0.019 4.182 4.170 -0.011 0.000 0.335 124 I C 0.898 177.071 176.117 0.092 0.000 1.325 124 I CA -0.064 61.331 61.300 0.158 0.000 1.107 124 I CB -0.235 37.855 38.000 0.149 0.000 1.014 124 I HN -0.251 nan 8.210 nan 0.000 0.400 125 R N 1.086 121.622 120.500 0.059 0.000 2.340 125 R HA 0.522 4.856 4.340 -0.011 0.000 0.300 125 R C 0.870 177.185 176.300 0.025 0.000 1.069 125 R CA 0.494 56.610 56.100 0.028 0.000 0.984 125 R CB 0.589 30.887 30.300 -0.003 0.000 1.003 125 R HN 0.171 nan 8.270 nan 0.000 0.459 126 G N 1.395 110.210 108.800 0.025 0.000 2.195 126 G HA2 -0.273 3.680 3.960 -0.011 0.000 0.246 126 G HA3 -0.273 3.680 3.960 -0.011 0.000 0.246 126 G C -0.067 174.852 174.900 0.032 0.000 0.984 126 G CA 0.008 45.121 45.100 0.023 0.000 0.633 126 G HN 0.698 nan 8.290 nan 0.000 0.525 127 c N 1.193 119.820 118.600 0.044 0.000 2.391 127 c HA 0.775 5.338 4.570 -0.011 0.000 0.339 127 c C 0.863 174.977 174.090 0.040 0.000 1.205 127 c CA -0.827 55.530 56.329 0.047 0.000 1.937 127 c CB 1.152 43.700 42.510 0.063 0.000 2.341 127 c HN 0.471 nan 8.230 nan 0.000 0.516 128 R N 2.309 122.829 120.500 0.033 0.000 2.312 128 R HA 0.722 5.055 4.340 -0.011 0.000 0.311 128 R C -0.833 175.484 176.300 0.027 0.000 1.004 128 R CA -0.171 55.945 56.100 0.027 0.000 0.902 128 R CB 0.745 31.058 30.300 0.020 0.000 1.073 128 R HN 0.599 nan 8.270 nan 0.000 0.457 129 L N 0.000 121.239 121.223 0.027 0.000 2.949 129 L HA 0.000 4.333 4.340 -0.011 0.000 0.249 129 L CA 0.000 54.854 54.840 0.023 0.000 0.813 129 L CB 0.000 42.077 42.059 0.029 0.000 0.961 129 L HN 0.000 nan 8.230 nan 0.000 0.502