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 3km2_1_Q DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GNSNVEGVVT LSQDDDGPTT VNVRITGLAP GLHGFHLHEY DATA SEQUENCE GDTTNGcMST GAHFNPNKLT HGAPGDEIRH AGDLGNIVAN ADGVAEVTLV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSLTTGNA GGRLAcGVVG DATA SEQUENCE LTP 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 T N 2.860 117.417 114.554 0.005 0.000 2.806 2 T HA 0.461 4.808 4.350 -0.005 0.000 0.290 2 T C -0.101 174.602 174.700 0.006 0.000 0.966 2 T CA -0.171 61.932 62.100 0.006 0.000 1.060 2 T CB 0.666 69.537 68.868 0.005 0.000 0.927 2 T HN 0.434 nan 8.240 nan 0.000 0.485 3 K N 3.473 123.877 120.400 0.006 0.000 2.164 3 K HA 0.620 4.937 4.320 -0.005 0.000 0.258 3 K C -0.601 176.002 176.600 0.006 0.000 0.951 3 K CA -0.920 55.370 56.287 0.005 0.000 0.844 3 K CB 2.183 34.686 32.500 0.006 0.000 1.099 3 K HN 0.432 nan 8.250 nan 0.000 0.435 4 K N 0.498 120.900 120.400 0.004 0.000 2.464 4 K HA 0.687 5.004 4.320 -0.005 0.000 0.253 4 K C -1.328 175.273 176.600 0.002 0.000 0.933 4 K CA -0.710 55.580 56.287 0.004 0.000 0.801 4 K CB 2.431 34.934 32.500 0.004 0.000 1.271 4 K HN 0.814 nan 8.250 nan 0.000 0.430 5 A N 1.279 124.101 122.820 0.003 0.000 2.569 5 A HA 0.848 5.165 4.320 -0.005 0.000 0.290 5 A C -1.702 175.885 177.584 0.005 0.000 1.136 5 A CA -0.703 51.334 52.037 0.001 0.000 0.710 5 A CB 1.971 20.968 19.000 -0.005 0.000 1.303 5 A HN 0.409 nan 8.150 nan 0.000 0.413 6 V N -0.930 118.986 119.914 0.003 0.000 3.114 6 V HA 0.889 5.006 4.120 -0.005 0.000 0.308 6 V C -0.964 175.133 176.094 0.006 0.000 1.168 6 V CA 0.144 62.449 62.300 0.008 0.000 1.015 6 V CB 2.107 33.933 31.823 0.005 0.000 1.050 6 V HN 2.190 nan 8.190 nan 0.000 0.433 7 A N 3.901 126.730 122.820 0.014 0.000 2.398 7 A HA 0.816 5.133 4.320 -0.005 0.000 0.301 7 A C -1.460 176.132 177.584 0.013 0.000 1.041 7 A CA -0.469 51.574 52.037 0.011 0.000 0.711 7 A CB 1.927 20.937 19.000 0.018 0.000 1.240 7 A HN 1.050 nan 8.150 nan 0.000 0.420 8 V N 3.509 123.425 119.914 0.003 0.000 2.347 8 V HA 0.315 4.432 4.120 -0.005 0.000 0.280 8 V C -0.647 175.445 176.094 -0.003 0.000 1.021 8 V CA -0.412 61.888 62.300 0.001 0.000 0.847 8 V CB 0.959 32.780 31.823 -0.004 0.000 0.990 8 V HN 0.722 nan 8.190 nan 0.000 0.444 9 L N 6.798 128.021 121.223 0.001 0.000 2.281 9 L HA 0.522 4.859 4.340 -0.005 0.000 0.285 9 L C 0.295 177.155 176.870 -0.017 0.000 1.074 9 L CA 0.563 55.400 54.840 -0.006 0.000 0.817 9 L CB 0.566 42.632 42.059 0.011 0.000 1.168 9 L HN 0.598 nan 8.230 nan 0.000 0.434 10 K N 1.425 121.810 120.400 -0.024 0.000 2.495 10 K HA 0.930 5.247 4.320 -0.005 0.000 0.268 10 K C -0.489 176.092 176.600 -0.031 0.000 1.008 10 K CA -1.030 55.242 56.287 -0.025 0.000 0.882 10 K CB 2.711 35.199 32.500 -0.020 0.000 1.443 10 K HN 0.669 nan 8.250 nan 0.000 0.447 11 G N 0.128 108.912 108.800 -0.027 0.000 2.428 11 G HA2 0.086 4.043 3.960 -0.005 0.000 0.304 11 G HA3 0.086 4.043 3.960 -0.005 0.000 0.304 11 G C -1.464 173.424 174.900 -0.019 0.000 1.303 11 G CA -0.734 44.349 45.100 -0.028 0.000 0.825 11 G HN 0.404 nan 8.290 nan 0.000 0.484 12 N N 1.302 119.993 118.700 -0.016 0.000 3.254 12 N HA 0.398 5.135 4.740 -0.005 0.000 0.308 12 N C 0.360 175.868 175.510 -0.005 0.000 1.281 12 N CA 0.678 53.723 53.050 -0.008 0.000 1.212 12 N CB 0.077 38.561 38.487 -0.004 0.000 1.478 12 N HN 0.841 nan 8.380 nan 0.000 0.548 13 S N -0.667 115.028 115.700 -0.008 0.000 3.483 13 S HA 0.258 4.725 4.470 -0.005 0.000 0.296 13 S C -0.292 174.303 174.600 -0.009 0.000 1.197 13 S CA -0.697 57.500 58.200 -0.005 0.000 1.357 13 S CB 0.962 64.161 63.200 -0.002 0.000 1.590 13 S HN 0.092 nan 8.310 nan 0.000 0.444 14 N N 0.277 118.971 118.700 -0.011 0.000 2.282 14 N HA 0.393 5.130 4.740 -0.005 0.000 0.240 14 N C -1.030 174.465 175.510 -0.025 0.000 1.182 14 N CA 0.140 53.181 53.050 -0.015 0.000 0.874 14 N CB 1.146 39.627 38.487 -0.010 0.000 1.126 14 N HN 0.421 nan 8.380 nan 0.000 0.516 15 V N 1.008 120.903 119.914 -0.031 0.000 2.407 15 V HA 0.352 4.469 4.120 -0.005 0.000 0.278 15 V C 0.218 176.288 176.094 -0.039 0.000 1.037 15 V CA -0.323 61.950 62.300 -0.046 0.000 0.900 15 V CB 1.794 33.582 31.823 -0.058 0.000 0.983 15 V HN 0.058 nan 8.190 nan 0.000 0.459 16 E N 2.015 122.191 120.200 -0.041 0.000 2.393 16 E HA 0.836 5.183 4.350 -0.005 0.000 0.273 16 E C -0.179 176.400 176.600 -0.036 0.000 0.918 16 E CA -0.569 55.812 56.400 -0.032 0.000 0.773 16 E CB 2.693 32.377 29.700 -0.027 0.000 1.275 16 E HN 0.875 nan 8.360 nan 0.000 0.451 17 G N -0.229 108.555 108.800 -0.026 0.000 2.506 17 G HA2 0.499 4.456 3.960 -0.005 0.000 0.292 17 G HA3 0.499 4.456 3.960 -0.005 0.000 0.292 17 G C -1.740 173.153 174.900 -0.012 0.000 1.425 17 G CA -0.462 44.623 45.100 -0.026 0.000 0.788 17 G HN 0.326 nan 8.290 nan 0.000 0.490 18 V N -0.443 119.464 119.914 -0.012 0.000 2.789 18 V HA 0.748 4.865 4.120 -0.005 0.000 0.311 18 V C -0.562 175.538 176.094 0.010 0.000 1.073 18 V CA -0.701 61.599 62.300 0.000 0.000 0.921 18 V CB 1.875 33.694 31.823 -0.006 0.000 1.009 18 V HN 0.732 nan 8.190 nan 0.000 0.426 19 V N 2.892 122.827 119.914 0.034 0.000 2.577 19 V HA 0.663 4.780 4.120 -0.005 0.000 0.303 19 V C -0.018 176.102 176.094 0.044 0.000 1.042 19 V CA -0.469 61.866 62.300 0.058 0.000 0.872 19 V CB 2.320 34.230 31.823 0.146 0.000 0.998 19 V HN 1.032 nan 8.190 nan 0.000 0.423 20 T N 3.111 117.686 114.554 0.035 0.000 2.855 20 T HA 0.875 5.222 4.350 -0.005 0.000 0.281 20 T C -0.981 173.739 174.700 0.033 0.000 1.007 20 T CA -0.639 61.476 62.100 0.026 0.000 1.009 20 T CB 1.539 70.415 68.868 0.013 0.000 0.983 20 T HN 0.230 nan 8.240 nan 0.000 0.455 21 L N 2.544 123.783 121.223 0.027 0.000 2.362 21 L HA 0.835 5.172 4.340 -0.005 0.000 0.271 21 L C 0.112 176.993 176.870 0.018 0.000 1.002 21 L CA -0.578 54.279 54.840 0.027 0.000 0.818 21 L CB 2.330 44.404 42.059 0.025 0.000 1.298 21 L HN 1.063 nan 8.230 nan 0.000 0.420 22 S N 1.396 117.107 115.700 0.019 0.000 2.536 22 S HA 0.869 5.336 4.470 -0.005 0.000 0.271 22 S C -1.216 173.393 174.600 0.016 0.000 1.134 22 S CA -0.756 57.453 58.200 0.014 0.000 0.897 22 S CB 2.004 65.211 63.200 0.012 0.000 1.094 22 S HN 0.717 nan 8.310 nan 0.000 0.473 23 Q N 0.657 120.465 119.800 0.014 0.000 2.462 23 Q HA 0.702 5.039 4.340 -0.005 0.000 0.285 23 Q C -2.299 173.708 176.000 0.012 0.000 1.035 23 Q CA -0.868 54.944 55.803 0.014 0.000 0.799 23 Q CB 1.608 30.357 28.738 0.017 0.000 1.452 23 Q HN 0.649 nan 8.270 nan 0.000 0.404 24 D N 1.988 122.396 120.400 0.012 0.000 2.481 24 D HA 0.411 5.048 4.640 -0.005 0.000 0.246 24 D C -0.897 175.410 176.300 0.011 0.000 1.109 24 D CA -0.243 53.763 54.000 0.010 0.000 0.845 24 D CB 1.130 41.935 40.800 0.009 0.000 1.160 24 D HN 0.614 nan 8.370 nan 0.000 0.534 25 D N 1.606 122.012 120.400 0.011 0.000 3.496 25 D HA -0.256 4.381 4.640 -0.005 0.000 0.238 25 D C 0.595 176.903 176.300 0.014 0.000 1.707 25 D CA 0.422 54.429 54.000 0.011 0.000 1.150 25 D CB -0.676 40.130 40.800 0.010 0.000 0.759 25 D HN 0.607 nan 8.370 nan 0.000 0.936 26 D N 1.095 121.503 120.400 0.013 0.000 2.392 26 D HA 0.132 4.769 4.640 -0.005 0.000 0.228 26 D C 1.070 177.379 176.300 0.016 0.000 1.003 26 D CA 1.275 55.284 54.000 0.015 0.000 0.917 26 D CB -0.455 40.353 40.800 0.013 0.000 0.890 26 D HN 0.562 nan 8.370 nan 0.000 0.532 27 G N 0.200 109.009 108.800 0.015 0.000 2.750 27 G HA2 0.214 4.171 3.960 -0.005 0.000 0.250 27 G HA3 0.214 4.171 3.960 -0.005 0.000 0.250 27 G C -2.236 172.675 174.900 0.018 0.000 1.230 27 G CA -0.910 44.199 45.100 0.015 0.000 0.883 27 G HN 0.174 nan 8.290 nan 0.000 0.573 28 P HA 0.264 nan 4.420 nan 0.000 0.274 28 P C -0.138 177.177 177.300 0.025 0.000 1.246 28 P CA -0.163 62.950 63.100 0.023 0.000 0.795 28 P CB 0.746 32.458 31.700 0.021 0.000 1.006 29 T N 1.040 115.612 114.554 0.030 0.000 2.799 29 T HA 0.356 4.703 4.350 -0.005 0.000 0.286 29 T C -0.115 174.606 174.700 0.034 0.000 0.973 29 T CA -0.248 61.871 62.100 0.032 0.000 1.035 29 T CB 0.056 68.946 68.868 0.036 0.000 0.932 29 T HN 0.216 nan 8.240 nan 0.000 0.469 30 T N 3.105 117.676 114.554 0.030 0.000 2.767 30 T HA 0.477 4.824 4.350 -0.005 0.000 0.288 30 T C -0.183 174.539 174.700 0.037 0.000 0.963 30 T CA -0.521 61.597 62.100 0.030 0.000 1.019 30 T CB 0.807 69.688 68.868 0.021 0.000 0.923 30 T HN 0.318 nan 8.240 nan 0.000 0.468 31 V N 5.200 125.143 119.914 0.048 0.000 2.407 31 V HA 0.368 4.485 4.120 -0.005 0.000 0.291 31 V C -0.303 175.815 176.094 0.041 0.000 1.018 31 V CA -1.055 61.285 62.300 0.066 0.000 0.842 31 V CB 1.350 33.246 31.823 0.122 0.000 0.996 31 V HN 0.800 nan 8.190 nan 0.000 0.426 32 N N 4.069 122.784 118.700 0.026 0.000 2.437 32 N HA 0.481 5.218 4.740 -0.005 0.000 0.259 32 N C -0.800 174.697 175.510 -0.021 0.000 0.983 32 N CA -0.238 52.809 53.050 -0.004 0.000 0.937 32 N CB 2.473 40.958 38.487 -0.004 0.000 1.122 32 N HN 0.360 nan 8.380 nan 0.000 0.499 33 V N 2.540 122.407 119.914 -0.077 0.000 2.435 33 V HA 0.472 4.589 4.120 -0.005 0.000 0.290 33 V C 0.335 176.353 176.094 -0.126 0.000 1.030 33 V CA -0.721 61.494 62.300 -0.142 0.000 0.881 33 V CB 1.900 33.505 31.823 -0.365 0.000 0.983 33 V HN 0.562 nan 8.190 nan 0.000 0.445 34 R N 4.800 125.240 120.500 -0.099 0.000 2.500 34 R HA 0.671 5.008 4.340 -0.005 0.000 0.299 34 R C -1.858 174.390 176.300 -0.086 0.000 1.038 34 R CA -0.427 55.620 56.100 -0.089 0.000 0.903 34 R CB 1.286 31.551 30.300 -0.057 0.000 1.177 34 R HN 0.747 nan 8.270 nan 0.000 0.455 35 I N 3.343 123.848 120.570 -0.108 0.000 2.498 35 I HA 0.329 4.496 4.170 -0.005 0.000 0.290 35 I C 0.049 176.110 176.117 -0.094 0.000 1.032 35 I CA -0.780 60.460 61.300 -0.101 0.000 1.073 35 I CB 2.531 40.451 38.000 -0.135 0.000 1.251 35 I HN 0.626 nan 8.210 nan 0.000 0.426 36 T N 0.577 115.086 114.554 -0.075 0.000 2.932 36 T HA 0.695 5.042 4.350 -0.005 0.000 0.289 36 T C 0.691 175.351 174.700 -0.066 0.000 1.039 36 T CA 0.008 62.069 62.100 -0.065 0.000 1.024 36 T CB 1.867 70.709 68.868 -0.045 0.000 1.090 36 T HN 1.082 nan 8.240 nan 0.000 0.496 37 G N 0.641 109.407 108.800 -0.057 0.000 2.157 37 G HA2 -0.179 3.778 3.960 -0.005 0.000 0.248 37 G HA3 -0.179 3.778 3.960 -0.005 0.000 0.248 37 G C -0.062 174.802 174.900 -0.060 0.000 0.979 37 G CA 0.061 45.133 45.100 -0.047 0.000 0.650 37 G HN 0.880 nan 8.290 nan 0.000 0.529 38 L N 0.811 121.972 121.223 -0.103 0.000 2.436 38 L HA 0.641 4.978 4.340 -0.005 0.000 0.265 38 L C 1.298 178.157 176.870 -0.018 0.000 1.168 38 L CA -0.271 54.470 54.840 -0.164 0.000 0.815 38 L CB 1.006 42.828 42.059 -0.394 0.000 1.109 38 L HN 0.329 nan 8.230 nan 0.000 0.462 39 A N 3.206 126.092 122.820 0.110 0.000 2.425 39 A HA 0.450 4.767 4.320 -0.005 0.000 0.249 39 A C -2.284 175.434 177.584 0.223 0.000 1.084 39 A CA -1.200 50.934 52.037 0.161 0.000 0.781 39 A CB -0.392 18.715 19.000 0.178 0.000 1.019 39 A HN 0.410 nan 8.150 nan 0.000 0.490 40 P HA 0.413 nan 4.420 nan 0.000 0.266 40 P C 0.650 178.011 177.300 0.102 0.000 1.195 40 P CA 1.466 64.624 63.100 0.097 0.000 0.768 40 P CB 0.679 32.409 31.700 0.050 0.000 0.838 41 G N 1.045 109.903 108.800 0.097 0.000 2.316 41 G HA2 0.053 4.010 3.960 -0.005 0.000 0.349 41 G HA3 0.053 4.010 3.960 -0.005 0.000 0.349 41 G C -1.817 173.113 174.900 0.051 0.000 1.274 41 G CA -0.994 44.127 45.100 0.035 0.000 1.018 41 G HN 0.458 nan 8.290 nan 0.000 0.486 42 L N 1.650 122.843 121.223 -0.050 0.000 2.371 42 L HA 0.611 4.948 4.340 -0.005 0.000 0.272 42 L C 0.460 177.212 176.870 -0.198 0.000 1.124 42 L CA -0.028 54.792 54.840 -0.033 0.000 0.816 42 L CB 0.986 43.034 42.059 -0.019 0.000 1.129 42 L HN 0.601 nan 8.230 nan 0.000 0.448 43 H N 1.340 120.435 119.070 0.042 0.000 2.771 43 H HA 0.371 4.925 4.556 -0.004 0.000 0.361 43 H C -0.133 175.247 175.328 0.087 0.000 1.108 43 H CA -0.771 55.318 56.048 0.070 0.000 1.201 43 H CB 1.932 31.729 29.762 0.057 0.000 1.681 43 H HN 0.723 nan 8.280 nan 0.000 0.534 44 G N 1.519 110.454 108.800 0.225 0.000 2.398 44 G HA2 0.274 4.231 3.960 -0.005 0.000 0.246 44 G HA3 0.274 4.231 3.960 -0.005 0.000 0.246 44 G C -1.082 173.842 174.900 0.040 0.000 1.289 44 G CA 0.039 45.194 45.100 0.092 0.000 0.869 44 G HN 0.378 nan 8.290 nan 0.000 0.543 45 F N 2.888 122.525 119.950 -0.521 0.000 2.745 45 F HA 0.487 5.010 4.527 -0.006 0.000 0.343 45 F C -0.574 174.965 175.800 -0.435 0.000 1.196 45 F CA -0.932 56.879 58.000 -0.316 0.000 1.021 45 F CB 1.056 39.984 39.000 -0.119 0.000 1.297 45 F HN 0.618 nan 8.300 nan 0.000 0.486 46 H N 4.306 123.242 119.070 -0.223 0.000 2.865 46 H HA 0.560 5.113 4.556 -0.005 0.000 0.372 46 H C -1.441 173.753 175.328 -0.223 0.000 1.173 46 H CA -1.184 54.711 56.048 -0.256 0.000 1.147 46 H CB 2.562 32.059 29.762 -0.441 0.000 1.805 46 H HN 0.644 nan 8.280 nan 0.000 0.553 47 L N 3.040 124.243 121.223 -0.035 0.000 2.257 47 L HA 0.283 4.620 4.340 -0.005 0.000 0.290 47 L C -0.436 176.494 176.870 0.100 0.000 1.044 47 L CA -0.297 54.542 54.840 -0.001 0.000 0.810 47 L CB -0.034 42.006 42.059 -0.031 0.000 1.193 47 L HN 0.639 nan 8.230 nan 0.000 0.425 48 H N 2.855 121.919 119.070 -0.010 0.000 2.499 48 H HA 0.091 4.644 4.556 -0.005 0.000 0.352 48 H C 0.103 175.399 175.328 -0.054 0.000 1.237 48 H CA -0.436 55.639 56.048 0.045 0.000 1.343 48 H CB 1.705 31.513 29.762 0.077 0.000 1.578 48 H HN 0.675 nan 8.280 nan 0.000 0.577 49 E N 0.664 120.853 120.200 -0.018 0.000 2.077 49 E HA -0.128 4.219 4.350 -0.005 0.000 0.193 49 E C -0.478 175.840 176.600 -0.469 0.000 0.989 49 E CA 1.248 57.457 56.400 -0.318 0.000 0.800 49 E CB 0.317 29.577 29.700 -0.732 0.000 0.746 49 E HN 0.323 nan 8.360 nan 0.000 0.452 50 Y N -1.895 118.445 120.300 0.067 0.000 2.485 50 Y HA 0.462 5.009 4.550 -0.005 0.000 0.345 50 Y C 0.869 176.769 175.900 0.001 0.000 0.998 50 Y CA -0.897 57.218 58.100 0.024 0.000 1.059 50 Y CB 1.893 40.374 38.460 0.035 0.000 1.234 50 Y HN -0.135 nan 8.280 nan 0.000 0.461 51 G N 0.480 109.375 108.800 0.158 0.000 3.440 51 G HA2 -0.028 3.929 3.960 -0.005 0.000 0.263 51 G HA3 -0.028 3.929 3.960 -0.005 0.000 0.263 51 G C -0.435 174.501 174.900 0.059 0.000 1.236 51 G CA -0.117 45.023 45.100 0.067 0.000 0.927 51 G HN 0.488 nan 8.290 nan 0.000 0.530 52 D N 1.022 121.475 120.400 0.089 0.000 2.316 52 D HA 0.233 4.870 4.640 -0.005 0.000 0.245 52 D C 1.078 177.394 176.300 0.026 0.000 1.171 52 D CA -0.110 53.912 54.000 0.037 0.000 0.856 52 D CB 1.230 42.034 40.800 0.007 0.000 1.090 52 D HN 0.081 nan 8.370 nan 0.000 0.476 53 T N -0.419 114.139 114.554 0.007 0.000 3.228 53 T HA 0.058 4.405 4.350 -0.005 0.000 0.278 53 T C 1.559 176.256 174.700 -0.005 0.000 1.014 53 T CA 0.051 62.149 62.100 -0.002 0.000 0.904 53 T CB -0.076 68.786 68.868 -0.009 0.000 1.110 53 T HN 0.355 nan 8.240 nan 0.000 0.541 54 T N 0.661 115.211 114.554 -0.006 0.000 2.622 54 T HA -0.154 4.193 4.350 -0.005 0.000 0.266 54 T C 1.329 176.025 174.700 -0.007 0.000 1.047 54 T CA 1.453 63.548 62.100 -0.009 0.000 1.159 54 T CB -0.698 68.162 68.868 -0.014 0.000 0.863 54 T HN 0.417 nan 8.240 nan 0.000 0.422 55 N N 2.129 120.827 118.700 -0.004 0.000 3.250 55 N HA 0.388 5.125 4.740 -0.005 0.000 0.307 55 N C 0.789 176.300 175.510 0.000 0.000 1.355 55 N CA 0.733 53.782 53.050 -0.001 0.000 1.192 55 N CB -0.583 37.906 38.487 0.002 0.000 1.478 55 N HN 0.791 nan 8.380 nan 0.000 0.543 56 G N 0.376 109.173 108.800 -0.005 0.000 2.528 56 G HA2 -0.337 3.620 3.960 -0.005 0.000 0.262 56 G HA3 -0.337 3.620 3.960 -0.005 0.000 0.262 56 G C 0.924 175.814 174.900 -0.017 0.000 1.200 56 G CA 0.065 45.159 45.100 -0.010 0.000 0.951 56 G HN 0.459 nan 8.290 nan 0.000 0.566 57 c N 0.931 119.515 118.600 -0.027 0.000 2.594 57 c HA 0.270 4.837 4.570 -0.005 0.000 0.265 57 c C 2.942 177.013 174.090 -0.032 0.000 1.351 57 c CA 1.351 57.648 56.329 -0.054 0.000 1.744 57 c CB -1.023 41.432 42.510 -0.093 0.000 1.890 57 c HN 0.535 nan 8.230 nan 0.000 0.551 58 M N 0.858 120.461 119.600 0.005 0.000 2.319 58 M HA -0.028 4.449 4.480 -0.005 0.000 0.265 58 M C 2.045 178.383 176.300 0.063 0.000 1.068 58 M CA 1.224 56.548 55.300 0.039 0.000 1.118 58 M CB -1.182 31.440 32.600 0.037 0.000 1.395 58 M HN 0.314 nan 8.290 nan 0.000 0.435 59 S N -0.007 115.721 115.700 0.046 0.000 2.603 59 S HA -0.043 4.424 4.470 -0.005 0.000 0.229 59 S C 1.721 176.397 174.600 0.127 0.000 0.972 59 S CA 1.193 59.430 58.200 0.061 0.000 0.935 59 S CB -0.877 62.337 63.200 0.024 0.000 0.769 59 S HN 0.637 nan 8.310 nan 0.000 0.536 60 T N -0.940 113.692 114.554 0.130 0.000 3.113 60 T HA 0.455 4.802 4.350 -0.005 0.000 0.256 60 T C 1.255 176.148 174.700 0.320 0.000 1.131 60 T CA 0.399 62.613 62.100 0.191 0.000 1.074 60 T CB -0.484 68.414 68.868 0.050 0.000 0.944 60 T HN 0.691 nan 8.240 nan 0.000 0.516 61 G N 1.301 110.293 108.800 0.319 0.000 2.584 61 G HA2 0.207 4.164 3.960 -0.005 0.000 0.229 61 G HA3 0.207 4.164 3.960 -0.005 0.000 0.229 61 G C 0.110 175.172 174.900 0.270 0.000 1.320 61 G CA -0.315 44.976 45.100 0.317 0.000 0.891 61 G HN 1.102 nan 8.290 nan 0.000 0.573 62 A N -1.055 121.818 122.820 0.089 0.000 2.257 62 A HA 0.726 5.043 4.320 -0.005 0.000 0.290 62 A C 0.551 178.025 177.584 -0.183 0.000 1.201 62 A CA 0.335 52.326 52.037 -0.077 0.000 0.863 62 A CB -0.026 18.859 19.000 -0.191 0.000 1.256 62 A HN 1.047 nan 8.150 nan 0.000 0.506 63 H N -0.934 117.850 119.070 -0.477 0.000 2.928 63 H HA 0.087 4.640 4.556 -0.005 0.000 0.338 63 H C -0.461 174.698 175.328 -0.282 0.000 1.047 63 H CA -0.287 55.483 56.048 -0.463 0.000 1.435 63 H CB 0.246 29.801 29.762 -0.345 0.000 1.428 63 H HN 0.485 nan 8.280 nan 0.000 0.590 64 F N 3.576 123.431 119.950 -0.159 0.000 2.593 64 F HA -0.096 4.428 4.527 -0.005 0.000 0.393 64 F C 0.324 176.050 175.800 -0.123 0.000 1.037 64 F CA -0.061 57.850 58.000 -0.149 0.000 1.195 64 F CB -0.087 38.857 39.000 -0.094 0.000 1.034 64 F HN 0.510 nan 8.300 nan 0.000 0.552 65 N N 7.606 125.974 118.700 -0.553 0.000 2.711 65 N HA 0.341 5.078 4.740 -0.005 0.000 0.263 65 N C -2.257 172.990 175.510 -0.439 0.000 1.667 65 N CA -1.584 51.198 53.050 -0.447 0.000 0.785 65 N CB 0.612 38.881 38.487 -0.363 0.000 1.231 65 N HN 0.175 nan 8.380 nan 0.000 0.503 66 P HA 0.041 nan 4.420 nan 0.000 0.220 66 P C 0.250 177.428 177.300 -0.203 0.000 1.148 66 P CA 0.981 63.842 63.100 -0.399 0.000 0.803 66 P CB 0.359 31.800 31.700 -0.432 0.000 0.782 67 N N -0.387 118.211 118.700 -0.171 0.000 2.268 67 N HA 0.052 4.789 4.740 -0.005 0.000 0.204 67 N C -0.209 175.265 175.510 -0.059 0.000 1.124 67 N CA 0.018 53.013 53.050 -0.092 0.000 0.838 67 N CB -0.211 38.233 38.487 -0.072 0.000 0.994 67 N HN 0.138 nan 8.380 nan 0.000 0.489 68 K N 0.777 121.136 120.400 -0.068 0.000 3.278 68 K HA -0.182 4.135 4.320 -0.005 0.000 0.270 68 K C -0.367 176.237 176.600 0.007 0.000 0.955 68 K CA 0.557 56.824 56.287 -0.034 0.000 0.723 68 K CB -1.576 30.903 32.500 -0.035 0.000 1.382 68 K HN 0.310 nan 8.250 nan 0.000 0.461 69 L N -0.738 120.518 121.223 0.053 0.000 2.341 69 L HA 0.458 4.795 4.340 -0.005 0.000 0.267 69 L C 1.303 178.231 176.870 0.097 0.000 1.022 69 L CA -1.063 53.804 54.840 0.044 0.000 0.844 69 L CB 1.212 43.267 42.059 -0.007 0.000 1.436 69 L HN 0.239 nan 8.230 nan 0.000 0.483 70 T N -3.816 110.717 114.554 -0.035 0.000 2.912 70 T HA 0.277 4.624 4.350 -0.005 0.000 0.280 70 T C -0.271 174.133 174.700 -0.494 0.000 0.989 70 T CA -0.538 61.508 62.100 -0.091 0.000 0.995 70 T CB 1.051 69.893 68.868 -0.044 0.000 1.077 70 T HN 0.500 nan 8.240 nan 0.000 0.531 71 H N -0.814 117.896 119.070 -0.599 0.000 2.790 71 H HA 0.542 5.094 4.556 -0.006 0.000 0.358 71 H C 0.471 175.613 175.328 -0.309 0.000 1.103 71 H CA 1.538 57.208 56.048 -0.630 0.000 1.426 71 H CB -0.050 29.559 29.762 -0.256 0.000 1.424 71 H HN 1.080 nan 8.280 nan 0.000 0.599 72 G N 1.156 109.465 108.800 -0.818 0.000 2.606 72 G HA2 0.561 4.518 3.960 -0.005 0.000 0.300 72 G HA3 0.561 4.518 3.960 -0.005 0.000 0.300 72 G C -1.430 173.190 174.900 -0.466 0.000 1.360 72 G CA -0.387 44.435 45.100 -0.464 0.000 0.783 72 G HN 0.859 nan 8.290 nan 0.000 0.484 73 A N -0.287 122.404 122.820 -0.214 0.000 2.271 73 A HA 0.762 5.079 4.320 -0.005 0.000 0.288 73 A C -1.287 176.245 177.584 -0.086 0.000 1.094 73 A CA -1.112 50.857 52.037 -0.114 0.000 0.828 73 A CB 0.726 19.697 19.000 -0.048 0.000 1.091 73 A HN 0.322 nan 8.150 nan 0.000 0.493 74 P HA -0.065 nan 4.420 nan 0.000 0.218 74 P C 1.268 178.558 177.300 -0.017 0.000 1.148 74 P CA 1.815 64.908 63.100 -0.012 0.000 0.822 74 P CB 0.174 31.888 31.700 0.023 0.000 0.784 75 G N -1.632 107.158 108.800 -0.018 0.000 2.985 75 G HA2 -0.028 3.929 3.960 -0.005 0.000 0.209 75 G HA3 -0.028 3.929 3.960 -0.005 0.000 0.209 75 G C 0.213 175.097 174.900 -0.026 0.000 1.165 75 G CA -0.053 45.038 45.100 -0.016 0.000 0.776 75 G HN 0.175 nan 8.290 nan 0.000 0.541 76 D N -0.127 120.247 120.400 -0.043 0.000 2.360 76 D HA 0.235 4.872 4.640 -0.005 0.000 0.242 76 D C 1.210 177.480 176.300 -0.050 0.000 1.184 76 D CA -0.225 53.744 54.000 -0.052 0.000 0.930 76 D CB 1.226 41.979 40.800 -0.079 0.000 1.161 76 D HN -0.027 nan 8.370 nan 0.000 0.447 77 E N 0.089 120.262 120.200 -0.046 0.000 2.060 77 E HA 0.111 4.458 4.350 -0.005 0.000 0.189 77 E C 0.187 176.756 176.600 -0.053 0.000 0.974 77 E CA 0.550 56.926 56.400 -0.040 0.000 0.808 77 E CB 0.132 29.812 29.700 -0.032 0.000 0.768 77 E HN 0.408 nan 8.360 nan 0.000 0.453 78 I N 2.809 123.340 120.570 -0.065 0.000 2.291 78 I HA 0.285 4.452 4.170 -0.005 0.000 0.292 78 I C -0.408 175.628 176.117 -0.136 0.000 1.064 78 I CA -0.209 61.041 61.300 -0.083 0.000 1.269 78 I CB 0.266 38.223 38.000 -0.072 0.000 1.418 78 I HN 0.044 nan 8.210 nan 0.000 0.485 79 R N 2.949 123.360 120.500 -0.148 0.000 2.687 79 R HA 0.434 4.771 4.340 -0.005 0.000 0.265 79 R C -1.284 174.932 176.300 -0.141 0.000 1.048 79 R CA -1.077 54.886 56.100 -0.229 0.000 0.884 79 R CB 0.866 31.056 30.300 -0.183 0.000 1.258 79 R HN 0.392 nan 8.270 nan 0.000 0.469 80 H N 0.307 119.332 119.070 -0.075 0.000 2.790 80 H HA 0.194 4.748 4.556 -0.005 0.000 0.358 80 H C 1.171 176.461 175.328 -0.063 0.000 1.103 80 H CA 0.179 56.190 56.048 -0.063 0.000 1.426 80 H CB 1.391 31.160 29.762 0.011 0.000 1.424 80 H HN 0.818 nan 8.280 nan 0.000 0.599 81 A N 2.973 125.811 122.820 0.029 0.000 1.978 81 A HA -0.146 4.171 4.320 -0.005 0.000 0.220 81 A C 2.372 180.037 177.584 0.136 0.000 1.170 81 A CA 1.657 53.714 52.037 0.033 0.000 0.636 81 A CB -0.812 18.148 19.000 -0.067 0.000 0.810 81 A HN 0.878 nan 8.150 nan 0.000 0.448 82 G N -0.742 108.161 108.800 0.172 0.000 3.088 82 G HA2 0.193 4.150 3.960 -0.005 0.000 0.212 82 G HA3 0.193 4.150 3.960 -0.005 0.000 0.212 82 G C -0.474 174.476 174.900 0.083 0.000 1.173 82 G CA -0.007 45.182 45.100 0.148 0.000 0.779 82 G HN 0.333 nan 8.290 nan 0.000 0.540 83 D N 1.010 121.465 120.400 0.090 0.000 2.416 83 D HA 0.180 4.817 4.640 -0.005 0.000 0.240 83 D C 1.303 177.668 176.300 0.108 0.000 1.250 83 D CA -0.012 54.043 54.000 0.091 0.000 0.967 83 D CB 1.163 41.919 40.800 -0.073 0.000 1.059 83 D HN 0.136 nan 8.370 nan 0.000 0.512 84 L N 1.092 122.414 121.223 0.164 0.000 2.607 84 L HA 0.227 4.564 4.340 -0.005 0.000 0.228 84 L C 1.540 178.510 176.870 0.166 0.000 1.123 84 L CA -0.055 54.876 54.840 0.150 0.000 0.890 84 L CB -0.299 41.867 42.059 0.179 0.000 1.103 84 L HN 0.544 nan 8.230 nan 0.000 0.468 85 G N 0.842 109.751 108.800 0.180 0.000 2.498 85 G HA2 -0.239 3.718 3.960 -0.005 0.000 0.251 85 G HA3 -0.239 3.718 3.960 -0.005 0.000 0.251 85 G C -0.322 174.662 174.900 0.141 0.000 1.170 85 G CA -0.486 44.706 45.100 0.154 0.000 0.944 85 G HN 0.234 nan 8.290 nan 0.000 0.567 86 N N -0.192 118.574 118.700 0.110 0.000 2.384 86 N HA 0.674 5.411 4.740 -0.005 0.000 0.301 86 N C -1.009 174.539 175.510 0.063 0.000 1.133 86 N CA -0.441 52.667 53.050 0.097 0.000 0.853 86 N CB 1.835 40.370 38.487 0.079 0.000 1.241 86 N HN 0.390 nan 8.380 nan 0.000 0.502 87 I N 1.233 121.835 120.570 0.053 0.000 2.404 87 I HA 0.275 4.442 4.170 -0.005 0.000 0.293 87 I C -0.454 175.680 176.117 0.028 0.000 0.992 87 I CA -0.914 60.367 61.300 -0.032 0.000 1.149 87 I CB 1.718 39.620 38.000 -0.163 0.000 1.315 87 I HN 0.142 nan 8.210 nan 0.000 0.446 88 V N 6.291 126.205 119.914 0.001 0.000 2.394 88 V HA 0.704 4.821 4.120 -0.005 0.000 0.282 88 V C 0.342 176.451 176.094 0.024 0.000 1.031 88 V CA -0.848 61.472 62.300 0.034 0.000 0.881 88 V CB 1.115 32.949 31.823 0.017 0.000 0.982 88 V HN 0.826 nan 8.190 nan 0.000 0.451 89 A N 4.757 127.623 122.820 0.077 0.000 2.274 89 A HA 0.645 4.962 4.320 -0.005 0.000 0.309 89 A C 0.373 177.976 177.584 0.033 0.000 1.226 89 A CA -0.661 51.398 52.037 0.036 0.000 0.853 89 A CB 0.183 19.212 19.000 0.048 0.000 1.146 89 A HN 0.975 nan 8.150 nan 0.000 0.518 90 N N 2.120 120.824 118.700 0.006 0.000 2.322 90 N HA 0.341 5.078 4.740 -0.005 0.000 0.270 90 N C 1.033 176.549 175.510 0.010 0.000 1.286 90 N CA 0.128 53.182 53.050 0.006 0.000 0.948 90 N CB 0.175 38.659 38.487 -0.004 0.000 1.164 90 N HN 0.493 nan 8.380 nan 0.000 0.551 91 A N -1.321 121.503 122.820 0.008 0.000 2.125 91 A HA -0.119 4.198 4.320 -0.005 0.000 0.219 91 A C 0.992 178.580 177.584 0.006 0.000 1.156 91 A CA 1.324 53.367 52.037 0.009 0.000 0.671 91 A CB -0.542 18.462 19.000 0.006 0.000 0.794 91 A HN 0.680 nan 8.150 nan 0.000 0.459 92 D N -1.540 118.860 120.400 0.000 0.000 2.349 92 D HA 0.256 4.893 4.640 -0.005 0.000 0.214 92 D C 1.248 177.543 176.300 -0.008 0.000 1.063 92 D CA 1.023 55.021 54.000 -0.004 0.000 0.847 92 D CB 0.310 41.104 40.800 -0.009 0.000 0.933 92 D HN 0.551 nan 8.370 nan 0.000 0.513 93 G N 0.591 109.387 108.800 -0.006 0.000 2.132 93 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.228 93 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.228 93 G C 0.113 174.989 174.900 -0.040 0.000 1.000 93 G CA 0.044 45.135 45.100 -0.015 0.000 0.693 93 G HN 0.237 nan 8.290 nan 0.000 0.515 94 V N 0.361 120.253 119.914 -0.037 0.000 2.459 94 V HA 0.830 4.947 4.120 -0.005 0.000 0.295 94 V C 0.450 176.509 176.094 -0.059 0.000 1.029 94 V CA -0.195 62.074 62.300 -0.052 0.000 0.874 94 V CB 1.823 33.622 31.823 -0.040 0.000 0.985 94 V HN 1.234 nan 8.190 nan 0.000 0.438 95 A N 4.172 126.940 122.820 -0.087 0.000 2.285 95 A HA 0.734 5.051 4.320 -0.005 0.000 0.310 95 A C -0.360 177.158 177.584 -0.111 0.000 1.266 95 A CA -0.486 51.492 52.037 -0.099 0.000 0.832 95 A CB 0.472 19.391 19.000 -0.135 0.000 1.163 95 A HN 0.830 nan 8.150 nan 0.000 0.499 96 E N 1.024 121.172 120.200 -0.086 0.000 2.176 96 E HA 0.595 4.942 4.350 -0.005 0.000 0.267 96 E C -1.510 175.042 176.600 -0.081 0.000 0.893 96 E CA -0.479 55.871 56.400 -0.084 0.000 0.761 96 E CB 2.330 31.996 29.700 -0.057 0.000 1.133 96 E HN 0.501 nan 8.360 nan 0.000 0.409 97 V N 2.494 122.351 119.914 -0.096 0.000 3.108 97 V HA 0.343 4.460 4.120 -0.005 0.000 0.287 97 V C -1.517 174.536 176.094 -0.068 0.000 1.436 97 V CA -0.372 61.882 62.300 -0.078 0.000 1.001 97 V CB 2.633 34.404 31.823 -0.088 0.000 1.141 97 V HN 0.665 nan 8.190 nan 0.000 0.443 98 T N 6.910 121.442 114.554 -0.037 0.000 2.779 98 T HA 0.705 5.052 4.350 -0.005 0.000 0.280 98 T C -0.545 174.153 174.700 -0.002 0.000 0.987 98 T CA -0.203 61.886 62.100 -0.018 0.000 0.966 98 T CB 0.848 69.711 68.868 -0.009 0.000 0.933 98 T HN 0.549 nan 8.240 nan 0.000 0.442 99 L N 2.651 123.884 121.223 0.017 0.000 2.333 99 L HA 0.833 5.170 4.340 -0.005 0.000 0.269 99 L C -0.588 176.307 176.870 0.041 0.000 1.010 99 L CA -1.286 53.576 54.840 0.037 0.000 0.818 99 L CB 1.820 43.923 42.059 0.073 0.000 1.306 99 L HN 0.272 nan 8.230 nan 0.000 0.430 100 V N 0.432 120.369 119.914 0.039 0.000 2.604 100 V HA 0.513 4.630 4.120 -0.005 0.000 0.305 100 V C -1.237 174.881 176.094 0.041 0.000 1.043 100 V CA -0.374 61.948 62.300 0.036 0.000 0.888 100 V CB 2.132 33.970 31.823 0.025 0.000 0.995 100 V HN 0.767 nan 8.190 nan 0.000 0.429 101 D N 1.917 122.342 120.400 0.043 0.000 2.753 101 D HA 0.418 5.055 4.640 -0.005 0.000 0.224 101 D C 0.399 176.722 176.300 0.039 0.000 1.213 101 D CA -0.467 53.559 54.000 0.044 0.000 0.833 101 D CB 1.902 42.736 40.800 0.057 0.000 1.607 101 D HN 0.311 nan 8.370 nan 0.000 0.463 102 N N 0.461 119.182 118.700 0.035 0.000 2.368 102 N HA -0.018 4.719 4.740 -0.005 0.000 0.176 102 N C 0.481 176.016 175.510 0.041 0.000 1.021 102 N CA 0.757 53.826 53.050 0.032 0.000 0.888 102 N CB 0.297 38.797 38.487 0.022 0.000 0.995 102 N HN 0.508 nan 8.380 nan 0.000 0.437 103 Q N 0.432 120.262 119.800 0.051 0.000 2.246 103 Q HA 0.235 4.572 4.340 -0.005 0.000 0.202 103 Q C 0.150 176.224 176.000 0.123 0.000 0.883 103 Q CA 0.080 55.924 55.803 0.068 0.000 0.952 103 Q CB 0.415 29.181 28.738 0.047 0.000 1.078 103 Q HN 0.416 nan 8.270 nan 0.000 0.493 104 I N -2.551 118.082 120.570 0.104 0.000 2.905 104 I HA 0.469 4.636 4.170 -0.005 0.000 0.297 104 I C -2.845 173.310 176.117 0.064 0.000 1.358 104 I CA -2.598 58.768 61.300 0.109 0.000 0.975 104 I CB 0.569 38.617 38.000 0.080 0.000 1.857 104 I HN -0.270 nan 8.210 nan 0.000 0.612 105 P HA 0.203 nan 4.420 nan 0.000 0.272 105 P C 0.369 177.683 177.300 0.022 0.000 1.240 105 P CA -0.163 62.963 63.100 0.044 0.000 0.791 105 P CB 1.064 32.796 31.700 0.053 0.000 0.978 106 L N -0.677 120.555 121.223 0.014 0.000 2.667 106 L HA 0.212 4.549 4.340 -0.005 0.000 0.232 106 L C 0.547 177.419 176.870 0.004 0.000 1.138 106 L CA 0.257 55.098 54.840 0.002 0.000 0.921 106 L CB -0.352 41.708 42.059 0.002 0.000 1.180 106 L HN 0.496 nan 8.230 nan 0.000 0.487 107 T N -3.240 111.322 114.554 0.014 0.000 2.812 107 T HA 0.773 5.120 4.350 -0.005 0.000 0.294 107 T C 0.117 174.833 174.700 0.026 0.000 1.159 107 T CA -0.259 61.851 62.100 0.016 0.000 1.008 107 T CB 2.227 71.103 68.868 0.014 0.000 1.289 107 T HN 0.184 nan 8.240 nan 0.000 0.514 108 G N 1.007 109.823 108.800 0.026 0.000 2.725 108 G HA2 -0.042 3.915 3.960 -0.005 0.000 0.220 108 G HA3 -0.042 3.915 3.960 -0.005 0.000 0.220 108 G C -2.175 172.751 174.900 0.043 0.000 1.357 108 G CA -0.211 44.908 45.100 0.032 0.000 0.866 108 G HN 0.771 nan 8.290 nan 0.000 0.548 109 P HA 0.032 nan 4.420 nan 0.000 0.218 109 P C 1.125 178.488 177.300 0.106 0.000 1.149 109 P CA 1.318 64.456 63.100 0.063 0.000 0.817 109 P CB -0.001 31.729 31.700 0.050 0.000 0.785 110 N N -0.964 117.811 118.700 0.124 0.000 2.295 110 N HA 0.042 4.779 4.740 -0.005 0.000 0.221 110 N C 0.039 175.667 175.510 0.197 0.000 1.129 110 N CA 0.095 53.286 53.050 0.236 0.000 0.836 110 N CB -0.496 38.110 38.487 0.198 0.000 1.040 110 N HN 0.008 nan 8.380 nan 0.000 0.494 111 S N 0.243 115.992 115.700 0.082 0.000 2.558 111 S HA 0.051 4.518 4.470 -0.005 0.000 0.288 111 S C 1.308 175.836 174.600 -0.120 0.000 1.318 111 S CA -0.372 57.829 58.200 0.002 0.000 1.056 111 S CB 0.564 63.763 63.200 -0.002 0.000 0.853 111 S HN 0.199 nan 8.310 nan 0.000 0.505 112 V N 3.358 123.177 119.914 -0.158 0.000 3.483 112 V HA 0.408 4.525 4.120 -0.005 0.000 0.301 112 V C 0.237 176.219 176.094 -0.186 0.000 1.389 112 V CA -0.352 61.769 62.300 -0.299 0.000 1.101 112 V CB -0.114 31.544 31.823 -0.274 0.000 0.971 112 V HN 0.551 nan 8.190 nan 0.000 0.434 113 V N 2.745 122.593 119.914 -0.109 0.000 2.585 113 V HA 0.572 4.689 4.120 -0.005 0.000 0.296 113 V C 1.688 177.739 176.094 -0.071 0.000 1.035 113 V CA 1.331 63.590 62.300 -0.069 0.000 1.084 113 V CB -0.071 31.729 31.823 -0.038 0.000 0.953 113 V HN 0.932 nan 8.190 nan 0.000 0.483 114 G N 4.018 112.785 108.800 -0.055 0.000 2.176 114 G HA2 -0.205 3.752 3.960 -0.005 0.000 0.253 114 G HA3 -0.205 3.752 3.960 -0.005 0.000 0.253 114 G C 0.779 175.652 174.900 -0.046 0.000 0.979 114 G CA 0.245 45.323 45.100 -0.036 0.000 0.641 114 G HN 0.527 nan 8.290 nan 0.000 0.530 115 R N 0.415 120.854 120.500 -0.102 0.000 0.725 115 R HA 0.786 5.123 4.340 -0.005 0.000 0.054 115 R C 0.666 176.928 176.300 -0.065 0.000 0.611 115 R CA 0.734 56.754 56.100 -0.134 0.000 2.152 115 R CB -0.609 29.521 30.300 -0.282 0.000 0.594 115 R HN 1.360 nan 8.270 nan 0.000 0.790 116 A N 0.175 122.951 122.820 -0.072 0.000 2.580 116 A HA 0.436 4.753 4.320 -0.005 0.000 0.301 116 A C -1.443 176.108 177.584 -0.056 0.000 1.054 116 A CA -0.663 51.348 52.037 -0.043 0.000 0.751 116 A CB 0.709 19.703 19.000 -0.011 0.000 1.275 116 A HN 0.310 nan 8.150 nan 0.000 0.403 117 L N 2.110 123.280 121.223 -0.088 0.000 2.307 117 L HA 0.752 5.089 4.340 -0.005 0.000 0.284 117 L C -0.682 176.083 176.870 -0.174 0.000 1.023 117 L CA -0.997 53.747 54.840 -0.160 0.000 0.810 117 L CB 1.897 43.870 42.059 -0.144 0.000 1.231 117 L HN 0.523 nan 8.230 nan 0.000 0.423 118 V N 3.673 123.442 119.914 -0.242 0.000 2.656 118 V HA 0.415 4.532 4.120 -0.005 0.000 0.307 118 V C -0.479 175.487 176.094 -0.213 0.000 1.051 118 V CA -0.777 61.345 62.300 -0.297 0.000 0.893 118 V CB 2.515 33.976 31.823 -0.603 0.000 0.999 118 V HN 0.436 nan 8.190 nan 0.000 0.426 119 V N 4.627 124.470 119.914 -0.118 0.000 2.398 119 V HA 0.560 4.677 4.120 -0.005 0.000 0.286 119 V C -0.252 175.785 176.094 -0.094 0.000 1.026 119 V CA -0.155 62.173 62.300 0.046 0.000 0.868 119 V CB 1.148 33.044 31.823 0.121 0.000 0.982 119 V HN 0.915 nan 8.190 nan 0.000 0.443 120 H N 3.858 123.021 119.070 0.156 0.000 2.523 120 H HA 0.309 4.862 4.556 -0.004 0.000 0.345 120 H C 0.632 176.112 175.328 0.253 0.000 1.261 120 H CA 0.063 56.219 56.048 0.180 0.000 1.343 120 H CB 1.852 31.739 29.762 0.210 0.000 1.650 120 H HN 0.823 nan 8.280 nan 0.000 0.591 121 E N 0.901 121.301 120.200 0.334 0.000 2.170 121 E HA 0.004 4.351 4.350 -0.005 0.000 0.191 121 E C -0.200 176.496 176.600 0.159 0.000 0.981 121 E CA 0.499 57.058 56.400 0.265 0.000 0.830 121 E CB 0.392 30.190 29.700 0.165 0.000 0.775 121 E HN 0.360 nan 8.360 nan 0.000 0.470 122 L N 0.740 122.024 121.223 0.102 0.000 2.279 122 L HA 0.371 4.708 4.340 -0.005 0.000 0.262 122 L C 0.156 177.004 176.870 -0.036 0.000 1.019 122 L CA -1.104 53.717 54.840 -0.031 0.000 0.823 122 L CB 1.402 43.459 42.059 -0.003 0.000 1.358 122 L HN -0.022 nan 8.230 nan 0.000 0.432 123 E N 1.108 121.263 120.200 -0.074 0.000 2.415 123 E HA -0.073 4.274 4.350 -0.005 0.000 0.263 123 E C -0.943 175.681 176.600 0.039 0.000 0.995 123 E CA -0.395 55.990 56.400 -0.024 0.000 0.915 123 E CB 0.747 30.430 29.700 -0.029 0.000 0.951 123 E HN 0.431 nan 8.360 nan 0.000 0.449 124 D N 3.203 123.662 120.400 0.099 0.000 2.383 124 D HA -0.051 4.586 4.640 -0.005 0.000 0.252 124 D C 0.202 176.581 176.300 0.132 0.000 1.166 124 D CA -0.312 53.786 54.000 0.164 0.000 0.879 124 D CB 0.981 41.973 40.800 0.320 0.000 1.164 124 D HN 0.499 nan 8.370 nan 0.000 0.462 125 D N 3.039 123.505 120.400 0.110 0.000 2.340 125 D HA -0.041 4.596 4.640 -0.005 0.000 0.220 125 D C 1.026 177.397 176.300 0.118 0.000 1.039 125 D CA -0.253 53.801 54.000 0.089 0.000 0.866 125 D CB -0.189 40.642 40.800 0.051 0.000 0.913 125 D HN 0.289 nan 8.370 nan 0.000 0.523 126 L N -0.999 120.345 121.223 0.202 0.000 4.696 126 L HA -0.147 4.190 4.340 -0.005 0.000 0.425 126 L C 1.651 178.561 176.870 0.068 0.000 1.115 126 L CA 0.944 55.849 54.840 0.108 0.000 0.996 126 L CB -1.835 40.252 42.059 0.045 0.000 2.077 126 L HN 0.482 nan 8.230 nan 0.000 0.792 127 G N -2.087 106.828 108.800 0.192 0.000 2.284 127 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.230 127 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.230 127 G C 0.813 175.748 174.900 0.060 0.000 1.021 127 G CA 0.211 45.382 45.100 0.118 0.000 0.619 127 G HN 0.314 nan 8.290 nan 0.000 0.510 128 K N 1.671 122.099 120.400 0.046 0.000 2.589 128 K HA 0.281 4.598 4.320 -0.005 0.000 0.204 128 K C 1.824 178.448 176.600 0.039 0.000 1.029 128 K CA 0.710 57.016 56.287 0.032 0.000 1.177 128 K CB 0.165 32.677 32.500 0.021 0.000 0.902 128 K HN 0.510 nan 8.250 nan 0.000 0.501 129 G N 0.679 109.511 108.800 0.053 0.000 2.986 129 G HA2 0.107 4.064 3.960 -0.005 0.000 0.213 129 G HA3 0.107 4.064 3.960 -0.005 0.000 0.213 129 G C 0.910 175.855 174.900 0.074 0.000 1.156 129 G CA 0.089 45.226 45.100 0.062 0.000 0.763 129 G HN 0.360 nan 8.290 nan 0.000 0.547 130 G N 0.129 108.967 108.800 0.063 0.000 2.395 130 G HA2 -0.300 3.657 3.960 -0.005 0.000 0.300 130 G HA3 -0.300 3.657 3.960 -0.005 0.000 0.300 130 G C 0.039 174.985 174.900 0.078 0.000 0.998 130 G CA 0.971 46.102 45.100 0.053 0.000 1.046 130 G HN 0.904 nan 8.290 nan 0.000 0.513 131 H N -1.853 117.214 119.070 -0.004 0.000 2.710 131 H HA 0.544 5.099 4.556 -0.000 0.000 0.361 131 H C 1.284 176.603 175.328 -0.014 0.000 1.175 131 H CA -0.219 55.824 56.048 -0.009 0.000 1.206 131 H CB 1.185 30.941 29.762 -0.011 0.000 1.750 131 H HN 0.093 nan 8.280 nan 0.000 0.553 132 E N 1.991 122.391 120.200 0.334 0.000 2.153 132 E HA -0.132 4.215 4.350 -0.005 0.000 0.194 132 E C 1.080 177.777 176.600 0.162 0.000 0.988 132 E CA 1.123 57.647 56.400 0.206 0.000 0.811 132 E CB 0.113 29.895 29.700 0.136 0.000 0.746 132 E HN 0.685 nan 8.360 nan 0.000 0.466 133 L N 0.137 121.463 121.223 0.170 0.000 2.418 133 L HA 0.008 4.345 4.340 -0.005 0.000 0.218 133 L C 2.412 179.205 176.870 -0.128 0.000 1.125 133 L CA 0.058 54.845 54.840 -0.089 0.000 0.835 133 L CB 0.033 41.922 42.059 -0.284 0.000 0.953 133 L HN 0.051 nan 8.230 nan 0.000 0.454 134 S N 0.367 116.040 115.700 -0.045 0.000 2.402 134 S HA -0.094 4.373 4.470 -0.005 0.000 0.233 134 S C 1.266 175.863 174.600 -0.004 0.000 1.030 134 S CA 1.122 59.308 58.200 -0.023 0.000 1.003 134 S CB -0.136 63.096 63.200 0.053 0.000 0.813 134 S HN 0.325 nan 8.310 nan 0.000 0.477 135 L N 1.603 122.825 121.223 -0.001 0.000 3.047 135 L HA 0.322 4.659 4.340 -0.005 0.000 0.242 135 L C 0.727 177.603 176.870 0.011 0.000 1.315 135 L CA -0.025 54.828 54.840 0.022 0.000 1.042 135 L CB 0.067 42.138 42.059 0.020 0.000 1.420 135 L HN 0.319 nan 8.230 nan 0.000 0.517 136 T N -6.600 107.920 114.554 -0.058 0.000 3.669 136 T HA -0.029 4.318 4.350 -0.005 0.000 0.294 136 T C 0.806 175.300 174.700 -0.343 0.000 0.884 136 T CA 0.547 62.588 62.100 -0.099 0.000 0.815 136 T CB 0.245 69.054 68.868 -0.099 0.000 1.215 136 T HN 0.237 nan 8.240 nan 0.000 0.815 137 T N -2.629 111.613 114.554 -0.519 0.000 3.351 137 T HA 0.414 4.761 4.350 -0.005 0.000 0.267 137 T C 1.887 176.071 174.700 -0.860 0.000 0.841 137 T CA 1.190 62.839 62.100 -0.753 0.000 0.827 137 T CB -0.260 68.324 68.868 -0.473 0.000 1.230 137 T HN 1.720 nan 8.240 nan 0.000 0.696 138 G N 2.592 110.947 108.800 -0.742 0.000 2.157 138 G HA2 -0.281 3.676 3.960 -0.005 0.000 0.239 138 G HA3 -0.281 3.676 3.960 -0.005 0.000 0.239 138 G C 0.205 174.977 174.900 -0.213 0.000 0.982 138 G CA 0.524 45.358 45.100 -0.443 0.000 0.650 138 G HN 1.424 nan 8.290 nan 0.000 0.527 139 N N -1.459 117.082 118.700 -0.266 0.000 2.738 139 N HA -0.167 4.570 4.740 -0.005 0.000 0.249 139 N C 1.204 176.633 175.510 -0.135 0.000 1.047 139 N CA 0.886 53.789 53.050 -0.246 0.000 0.707 139 N CB -1.110 37.182 38.487 -0.325 0.000 0.937 139 N HN 1.543 nan 8.380 nan 0.000 0.545 140 A N 0.602 123.351 122.820 -0.118 0.000 2.251 140 A HA 0.497 4.814 4.320 -0.005 0.000 0.209 140 A C 1.442 179.054 177.584 0.047 0.000 1.187 140 A CA 1.439 53.459 52.037 -0.028 0.000 0.823 140 A CB -0.136 18.831 19.000 -0.054 0.000 0.846 140 A HN 1.276 nan 8.150 nan 0.000 0.486 141 G N -1.288 107.525 108.800 0.022 0.000 2.642 141 G HA2 0.201 4.158 3.960 -0.005 0.000 0.231 141 G HA3 0.201 4.158 3.960 -0.005 0.000 0.231 141 G C 0.590 175.599 174.900 0.182 0.000 1.338 141 G CA -0.303 44.844 45.100 0.079 0.000 0.883 141 G HN 1.438 nan 8.290 nan 0.000 0.570 142 G N -0.736 108.159 108.800 0.159 0.000 2.716 142 G HA2 0.481 4.438 3.960 -0.005 0.000 0.251 142 G HA3 0.481 4.438 3.960 -0.005 0.000 0.251 142 G C 0.221 175.239 174.900 0.196 0.000 1.224 142 G CA 0.062 45.257 45.100 0.157 0.000 0.891 142 G HN 0.763 nan 8.290 nan 0.000 0.561 143 R N 0.330 120.881 120.500 0.085 0.000 2.246 143 R HA 0.310 4.647 4.340 -0.005 0.000 0.332 143 R C 0.979 177.245 176.300 -0.057 0.000 0.974 143 R CA -0.540 55.522 56.100 -0.063 0.000 0.837 143 R CB 1.439 31.665 30.300 -0.123 0.000 1.145 143 R HN 0.386 nan 8.270 nan 0.000 0.467 144 L N 1.450 122.635 121.223 -0.063 0.000 2.162 144 L HA 0.210 4.547 4.340 -0.005 0.000 0.205 144 L C 0.676 177.513 176.870 -0.054 0.000 1.086 144 L CA 0.661 55.481 54.840 -0.033 0.000 0.778 144 L CB 0.149 42.200 42.059 -0.014 0.000 0.928 144 L HN 0.683 nan 8.230 nan 0.000 0.446 145 A N -1.376 121.393 122.820 -0.086 0.000 2.599 145 A HA 0.571 4.888 4.320 -0.005 0.000 0.294 145 A C -1.282 176.243 177.584 -0.098 0.000 1.055 145 A CA -0.596 51.398 52.037 -0.073 0.000 0.683 145 A CB 0.891 19.863 19.000 -0.048 0.000 1.278 145 A HN 0.197 nan 8.150 nan 0.000 0.412 146 c N -0.773 117.778 118.600 -0.081 0.000 3.321 146 c HA 1.059 5.626 4.570 -0.005 0.000 0.329 146 c C 0.113 174.172 174.090 -0.052 0.000 1.394 146 c CA -0.140 56.135 56.329 -0.090 0.000 1.291 146 c CB 1.233 43.661 42.510 -0.136 0.000 1.606 146 c HN 2.445 nan 8.230 nan 0.000 0.463 147 G N -0.031 108.741 108.800 -0.046 0.000 2.720 147 G HA2 0.634 4.591 3.960 -0.005 0.000 0.295 147 G HA3 0.634 4.591 3.960 -0.005 0.000 0.295 147 G C -1.425 173.458 174.900 -0.028 0.000 1.437 147 G CA -0.526 44.557 45.100 -0.028 0.000 0.886 147 G HN 1.214 nan 8.290 nan 0.000 0.509 148 V N 0.637 120.539 119.914 -0.020 0.000 2.686 148 V HA 0.252 4.369 4.120 -0.005 0.000 0.295 148 V C 0.670 176.751 176.094 -0.022 0.000 1.055 148 V CA -0.584 61.703 62.300 -0.020 0.000 1.050 148 V CB 1.582 33.398 31.823 -0.012 0.000 0.984 148 V HN 0.512 nan 8.190 nan 0.000 0.482 149 V N 4.552 124.447 119.914 -0.032 0.000 2.415 149 V HA 0.478 4.595 4.120 -0.005 0.000 0.267 149 V C 0.896 176.975 176.094 -0.025 0.000 1.042 149 V CA 0.479 62.761 62.300 -0.031 0.000 1.000 149 V CB 0.404 32.196 31.823 -0.052 0.000 1.015 149 V HN 1.047 nan 8.190 nan 0.000 0.478 150 G N 4.405 113.196 108.800 -0.015 0.000 2.511 150 G HA2 0.694 4.651 3.960 -0.005 0.000 0.318 150 G HA3 0.694 4.651 3.960 -0.005 0.000 0.318 150 G C -0.787 174.108 174.900 -0.009 0.000 1.210 150 G CA -1.022 44.071 45.100 -0.012 0.000 0.969 150 G HN 0.576 nan 8.290 nan 0.000 0.484 151 L N 0.719 121.937 121.223 -0.007 0.000 2.417 151 L HA 0.485 4.822 4.340 -0.005 0.000 0.268 151 L C 0.679 177.547 176.870 -0.003 0.000 1.158 151 L CA -0.238 54.599 54.840 -0.005 0.000 0.819 151 L CB 1.121 43.178 42.059 -0.004 0.000 1.112 151 L HN 0.659 nan 8.230 nan 0.000 0.458 152 T N -0.592 113.961 114.554 -0.001 0.000 2.865 152 T HA 0.658 5.005 4.350 -0.005 0.000 0.294 152 T C -2.525 172.175 174.700 0.000 0.000 1.119 152 T CA -1.399 60.700 62.100 -0.001 0.000 1.007 152 T CB 1.564 70.432 68.868 0.000 0.000 1.225 152 T HN 0.297 nan 8.240 nan 0.000 0.515 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.000 0.000 0.800 153 P CB 0.000 31.700 31.700 0.000 0.000 0.726