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_R 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 0.000 177.588 177.584 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 2.948 117.506 114.554 0.006 0.000 2.817 2 T HA 0.446 4.796 4.350 -0.000 0.000 0.293 2 T C -0.059 174.645 174.700 0.006 0.000 0.964 2 T CA -0.096 62.008 62.100 0.006 0.000 1.085 2 T CB 0.612 69.483 68.868 0.006 0.000 0.921 2 T HN 0.437 nan 8.240 nan 0.000 0.502 3 K N 3.479 123.883 120.400 0.007 0.000 2.164 3 K HA 0.609 4.929 4.320 -0.000 0.000 0.258 3 K C -0.598 176.006 176.600 0.006 0.000 0.951 3 K CA -0.899 55.392 56.287 0.006 0.000 0.844 3 K CB 2.179 34.683 32.500 0.006 0.000 1.099 3 K HN 0.434 nan 8.250 nan 0.000 0.435 4 K N 0.518 120.921 120.400 0.005 0.000 2.422 4 K HA 0.704 5.024 4.320 -0.000 0.000 0.251 4 K C -1.325 175.277 176.600 0.003 0.000 0.933 4 K CA -0.718 55.572 56.287 0.005 0.000 0.798 4 K CB 2.416 34.919 32.500 0.005 0.000 1.238 4 K HN 0.815 nan 8.250 nan 0.000 0.428 5 A N 1.278 124.100 122.820 0.005 0.000 2.566 5 A HA 0.821 5.141 4.320 -0.000 0.000 0.292 5 A C -1.724 175.864 177.584 0.007 0.000 1.112 5 A CA -0.694 51.345 52.037 0.002 0.000 0.707 5 A CB 1.938 20.936 19.000 -0.004 0.000 1.302 5 A HN 0.413 nan 8.150 nan 0.000 0.409 6 V N -0.752 119.165 119.914 0.005 0.000 3.078 6 V HA 0.917 5.037 4.120 -0.000 0.000 0.311 6 V C -0.868 175.231 176.094 0.008 0.000 1.138 6 V CA 0.116 62.422 62.300 0.010 0.000 1.007 6 V CB 2.110 33.937 31.823 0.006 0.000 1.045 6 V HN 2.202 nan 8.190 nan 0.000 0.432 7 A N 3.751 126.581 122.820 0.016 0.000 2.427 7 A HA 0.792 5.112 4.320 -0.000 0.000 0.298 7 A C -1.464 176.129 177.584 0.015 0.000 1.036 7 A CA -0.452 51.593 52.037 0.013 0.000 0.701 7 A CB 1.907 20.918 19.000 0.019 0.000 1.250 7 A HN 1.036 nan 8.150 nan 0.000 0.412 8 V N 3.603 123.520 119.914 0.005 0.000 2.333 8 V HA 0.305 4.425 4.120 -0.000 0.000 0.274 8 V C -0.605 175.488 176.094 -0.001 0.000 1.028 8 V CA -0.410 61.891 62.300 0.002 0.000 0.851 8 V CB 0.829 32.650 31.823 -0.003 0.000 1.000 8 V HN 0.710 nan 8.190 nan 0.000 0.456 9 L N 6.690 127.915 121.223 0.003 0.000 2.290 9 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 9 L C 0.309 177.169 176.870 -0.016 0.000 1.078 9 L CA 0.489 55.327 54.840 -0.004 0.000 0.815 9 L CB 0.540 42.607 42.059 0.013 0.000 1.162 9 L HN 0.589 nan 8.230 nan 0.000 0.435 10 K N 1.340 121.726 120.400 -0.023 0.000 2.495 10 K HA 0.916 5.236 4.320 -0.000 0.000 0.268 10 K C -0.445 176.138 176.600 -0.030 0.000 1.008 10 K CA -0.986 55.286 56.287 -0.024 0.000 0.882 10 K CB 2.761 35.250 32.500 -0.019 0.000 1.443 10 K HN 0.693 nan 8.250 nan 0.000 0.447 11 G N 0.067 108.851 108.800 -0.026 0.000 2.489 11 G HA2 0.072 4.032 3.960 -0.000 0.000 0.305 11 G HA3 0.072 4.032 3.960 -0.000 0.000 0.305 11 G C -1.135 173.754 174.900 -0.019 0.000 1.311 11 G CA -0.653 44.431 45.100 -0.027 0.000 0.813 11 G HN 0.423 nan 8.290 nan 0.000 0.480 12 N N 1.006 119.696 118.700 -0.015 0.000 2.683 12 N HA 0.260 4.999 4.740 -0.000 0.000 0.256 12 N C 0.395 175.902 175.510 -0.005 0.000 1.270 12 N CA 0.705 53.751 53.050 -0.008 0.000 0.954 12 N CB -0.163 38.322 38.487 -0.004 0.000 1.289 12 N HN 0.735 nan 8.380 nan 0.000 0.508 13 S N -1.602 114.093 115.700 -0.009 0.000 3.211 13 S HA 0.343 4.812 4.470 -0.000 0.000 0.320 13 S C 0.056 174.649 174.600 -0.011 0.000 1.225 13 S CA -0.744 57.453 58.200 -0.006 0.000 1.044 13 S CB 1.037 64.234 63.200 -0.004 0.000 1.410 13 S HN -0.009 nan 8.310 nan 0.000 0.640 14 N N 0.198 118.891 118.700 -0.012 0.000 2.214 14 N HA 0.301 5.041 4.740 -0.000 0.000 0.214 14 N C -0.679 174.815 175.510 -0.025 0.000 1.132 14 N CA 0.127 53.167 53.050 -0.016 0.000 0.856 14 N CB 0.725 39.205 38.487 -0.012 0.000 1.020 14 N HN 0.392 nan 8.380 nan 0.000 0.509 15 V N 1.279 121.174 119.914 -0.032 0.000 2.461 15 V HA 0.243 4.362 4.120 -0.000 0.000 0.275 15 V C 0.339 176.409 176.094 -0.040 0.000 1.047 15 V CA -0.127 62.145 62.300 -0.047 0.000 0.955 15 V CB 1.301 33.088 31.823 -0.060 0.000 0.988 15 V HN 0.070 nan 8.190 nan 0.000 0.471 16 E N 2.058 122.233 120.200 -0.041 0.000 2.369 16 E HA 0.833 5.183 4.350 -0.000 0.000 0.270 16 E C -0.121 176.458 176.600 -0.036 0.000 0.909 16 E CA -0.530 55.851 56.400 -0.033 0.000 0.775 16 E CB 2.629 32.313 29.700 -0.027 0.000 1.270 16 E HN 0.872 nan 8.360 nan 0.000 0.445 17 G N -0.251 108.533 108.800 -0.026 0.000 2.506 17 G HA2 0.484 4.444 3.960 -0.000 0.000 0.292 17 G HA3 0.484 4.444 3.960 -0.000 0.000 0.292 17 G C -1.737 173.155 174.900 -0.012 0.000 1.425 17 G CA -0.486 44.597 45.100 -0.027 0.000 0.788 17 G HN 0.326 nan 8.290 nan 0.000 0.490 18 V N -0.410 119.497 119.914 -0.013 0.000 2.656 18 V HA 0.748 4.868 4.120 -0.000 0.000 0.307 18 V C -0.513 175.587 176.094 0.010 0.000 1.051 18 V CA -0.720 61.580 62.300 0.000 0.000 0.893 18 V CB 1.823 33.643 31.823 -0.006 0.000 0.999 18 V HN 0.714 nan 8.190 nan 0.000 0.426 19 V N 3.012 122.947 119.914 0.036 0.000 2.577 19 V HA 0.636 4.755 4.120 -0.000 0.000 0.303 19 V C 0.034 176.156 176.094 0.047 0.000 1.042 19 V CA -0.456 61.880 62.300 0.061 0.000 0.872 19 V CB 2.302 34.215 31.823 0.150 0.000 0.998 19 V HN 1.038 nan 8.190 nan 0.000 0.423 20 T N 3.181 117.757 114.554 0.037 0.000 2.855 20 T HA 0.877 5.227 4.350 -0.000 0.000 0.281 20 T C -0.944 173.778 174.700 0.036 0.000 1.007 20 T CA -0.658 61.459 62.100 0.028 0.000 1.009 20 T CB 1.600 70.477 68.868 0.015 0.000 0.983 20 T HN 0.224 nan 8.240 nan 0.000 0.455 21 L N 2.436 123.676 121.223 0.029 0.000 2.362 21 L HA 0.823 5.163 4.340 -0.000 0.000 0.271 21 L C 0.097 176.979 176.870 0.020 0.000 1.002 21 L CA -0.555 54.303 54.840 0.030 0.000 0.818 21 L CB 2.354 44.430 42.059 0.028 0.000 1.298 21 L HN 1.079 nan 8.230 nan 0.000 0.420 22 S N 1.393 117.105 115.700 0.020 0.000 2.541 22 S HA 0.887 5.356 4.470 -0.000 0.000 0.271 22 S C -1.203 173.407 174.600 0.017 0.000 1.133 22 S CA -0.766 57.444 58.200 0.015 0.000 0.876 22 S CB 2.101 65.308 63.200 0.013 0.000 1.105 22 S HN 0.716 nan 8.310 nan 0.000 0.470 23 Q N 0.588 120.397 119.800 0.014 0.000 2.462 23 Q HA 0.623 4.963 4.340 -0.000 0.000 0.285 23 Q C -2.246 173.761 176.000 0.012 0.000 1.035 23 Q CA -0.901 54.911 55.803 0.015 0.000 0.799 23 Q CB 1.907 30.656 28.738 0.018 0.000 1.452 23 Q HN 0.679 nan 8.270 nan 0.000 0.404 24 D N 2.668 123.075 120.400 0.012 0.000 2.505 24 D HA 0.295 4.934 4.640 -0.000 0.000 0.250 24 D C -0.713 175.593 176.300 0.011 0.000 1.164 24 D CA -0.171 53.835 54.000 0.010 0.000 0.870 24 D CB 1.088 41.894 40.800 0.009 0.000 1.160 24 D HN 0.686 nan 8.370 nan 0.000 0.549 25 D N 1.694 122.101 120.400 0.011 0.000 3.555 25 D HA -0.249 4.391 4.640 -0.000 0.000 0.215 25 D C 0.571 176.879 176.300 0.014 0.000 1.480 25 D CA 0.426 54.433 54.000 0.011 0.000 1.126 25 D CB -0.697 40.109 40.800 0.010 0.000 0.676 25 D HN 0.576 nan 8.370 nan 0.000 0.824 26 D N 1.209 121.617 120.400 0.014 0.000 2.392 26 D HA 0.153 4.793 4.640 -0.000 0.000 0.228 26 D C 1.068 177.377 176.300 0.016 0.000 1.003 26 D CA 1.221 55.230 54.000 0.016 0.000 0.917 26 D CB -0.457 40.352 40.800 0.014 0.000 0.890 26 D HN 0.572 nan 8.370 nan 0.000 0.532 27 G N 0.267 109.076 108.800 0.015 0.000 2.794 27 G HA2 0.203 4.162 3.960 -0.000 0.000 0.249 27 G HA3 0.203 4.162 3.960 -0.000 0.000 0.249 27 G C -2.236 172.675 174.900 0.019 0.000 1.236 27 G CA -0.897 44.212 45.100 0.015 0.000 0.880 27 G HN 0.181 nan 8.290 nan 0.000 0.586 28 P HA 0.281 nan 4.420 nan 0.000 0.274 28 P C -0.181 177.134 177.300 0.025 0.000 1.246 28 P CA -0.202 62.912 63.100 0.023 0.000 0.795 28 P CB 0.838 32.551 31.700 0.021 0.000 1.006 29 T N 1.019 115.591 114.554 0.031 0.000 2.799 29 T HA 0.356 4.706 4.350 -0.000 0.000 0.286 29 T C -0.139 174.583 174.700 0.036 0.000 0.973 29 T CA -0.264 61.856 62.100 0.032 0.000 1.035 29 T CB 0.073 68.964 68.868 0.037 0.000 0.932 29 T HN 0.212 nan 8.240 nan 0.000 0.469 30 T N 3.131 117.704 114.554 0.031 0.000 2.771 30 T HA 0.449 4.799 4.350 -0.000 0.000 0.291 30 T C -0.114 174.610 174.700 0.040 0.000 0.954 30 T CA -0.505 61.614 62.100 0.032 0.000 1.045 30 T CB 0.730 69.611 68.868 0.022 0.000 0.917 30 T HN 0.316 nan 8.240 nan 0.000 0.484 31 V N 5.309 125.254 119.914 0.052 0.000 2.350 31 V HA 0.340 4.460 4.120 -0.000 0.000 0.285 31 V C -0.210 175.912 176.094 0.047 0.000 1.014 31 V CA -1.055 61.288 62.300 0.072 0.000 0.831 31 V CB 1.164 33.066 31.823 0.131 0.000 1.000 31 V HN 0.797 nan 8.190 nan 0.000 0.433 32 N N 4.161 122.879 118.700 0.031 0.000 2.457 32 N HA 0.425 5.165 4.740 -0.000 0.000 0.250 32 N C -0.740 174.760 175.510 -0.017 0.000 0.982 32 N CA -0.207 52.843 53.050 -0.000 0.000 0.941 32 N CB 2.387 40.873 38.487 -0.002 0.000 1.120 32 N HN 0.360 nan 8.380 nan 0.000 0.505 33 V N 3.306 123.176 119.914 -0.074 0.000 2.435 33 V HA 0.443 4.563 4.120 -0.000 0.000 0.290 33 V C 0.294 176.310 176.094 -0.129 0.000 1.030 33 V CA -0.618 61.596 62.300 -0.143 0.000 0.881 33 V CB 1.434 33.041 31.823 -0.360 0.000 0.983 33 V HN 0.487 nan 8.190 nan 0.000 0.445 34 R N 5.273 125.713 120.500 -0.101 0.000 2.507 34 R HA 0.650 4.990 4.340 -0.000 0.000 0.298 34 R C -1.447 174.800 176.300 -0.088 0.000 1.087 34 R CA -0.432 55.615 56.100 -0.089 0.000 0.917 34 R CB 1.943 32.209 30.300 -0.057 0.000 1.173 34 R HN 0.608 nan 8.270 nan 0.000 0.472 35 I N 2.059 122.562 120.570 -0.111 0.000 2.498 35 I HA 0.338 4.507 4.170 -0.000 0.000 0.290 35 I C 0.335 176.395 176.117 -0.095 0.000 1.032 35 I CA -0.724 60.513 61.300 -0.104 0.000 1.073 35 I CB 2.492 40.407 38.000 -0.141 0.000 1.251 35 I HN 0.545 nan 8.210 nan 0.000 0.426 36 T N 0.659 115.168 114.554 -0.076 0.000 2.932 36 T HA 0.691 5.041 4.350 -0.000 0.000 0.289 36 T C 0.704 175.363 174.700 -0.068 0.000 1.039 36 T CA 0.017 62.078 62.100 -0.065 0.000 1.024 36 T CB 1.862 70.703 68.868 -0.045 0.000 1.090 36 T HN 1.069 nan 8.240 nan 0.000 0.496 37 G N 0.657 109.422 108.800 -0.058 0.000 2.157 37 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.248 37 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.248 37 G C -0.049 174.814 174.900 -0.062 0.000 0.979 37 G CA 0.060 45.131 45.100 -0.048 0.000 0.650 37 G HN 0.891 nan 8.290 nan 0.000 0.529 38 L N 0.862 122.022 121.223 -0.105 0.000 2.436 38 L HA 0.622 4.962 4.340 -0.000 0.000 0.265 38 L C 1.322 178.179 176.870 -0.021 0.000 1.168 38 L CA -0.236 54.504 54.840 -0.167 0.000 0.815 38 L CB 0.920 42.742 42.059 -0.395 0.000 1.109 38 L HN 0.332 nan 8.230 nan 0.000 0.462 39 A N 3.346 126.225 122.820 0.099 0.000 2.440 39 A HA 0.432 4.751 4.320 -0.000 0.000 0.251 39 A C -2.259 175.457 177.584 0.220 0.000 1.089 39 A CA -1.150 50.983 52.037 0.160 0.000 0.779 39 A CB -0.455 18.651 19.000 0.177 0.000 1.022 39 A HN 0.417 nan 8.150 nan 0.000 0.492 40 P HA 0.420 nan 4.420 nan 0.000 0.266 40 P C 0.704 178.064 177.300 0.100 0.000 1.195 40 P CA 1.392 64.549 63.100 0.095 0.000 0.768 40 P CB 0.738 32.467 31.700 0.048 0.000 0.838 41 G N 0.909 109.765 108.800 0.094 0.000 2.293 41 G HA2 0.075 4.035 3.960 -0.000 0.000 0.282 41 G HA3 0.075 4.035 3.960 -0.000 0.000 0.282 41 G C -1.909 173.014 174.900 0.038 0.000 1.299 41 G CA -0.920 44.198 45.100 0.030 0.000 1.018 41 G HN 0.472 nan 8.290 nan 0.000 0.478 42 L N 1.505 122.687 121.223 -0.069 0.000 2.334 42 L HA 0.697 5.037 4.340 -0.000 0.000 0.277 42 L C 0.262 176.994 176.870 -0.231 0.000 1.075 42 L CA -0.297 54.514 54.840 -0.049 0.000 0.804 42 L CB 1.298 43.341 42.059 -0.026 0.000 1.174 42 L HN 0.620 nan 8.230 nan 0.000 0.438 43 H N 1.204 120.296 119.070 0.037 0.000 2.771 43 H HA 0.355 4.911 4.556 -0.000 0.000 0.361 43 H C -0.170 175.205 175.328 0.079 0.000 1.108 43 H CA -0.778 55.308 56.048 0.064 0.000 1.201 43 H CB 1.935 31.728 29.762 0.052 0.000 1.681 43 H HN 0.727 nan 8.280 nan 0.000 0.534 44 G N 1.687 110.609 108.800 0.204 0.000 2.398 44 G HA2 0.232 4.192 3.960 -0.000 0.000 0.246 44 G HA3 0.232 4.192 3.960 -0.000 0.000 0.246 44 G C -0.997 173.928 174.900 0.042 0.000 1.289 44 G CA 0.078 45.218 45.100 0.066 0.000 0.869 44 G HN 0.374 nan 8.290 nan 0.000 0.543 45 F N 3.060 122.732 119.950 -0.463 0.000 2.659 45 F HA 0.490 5.017 4.527 -0.001 0.000 0.342 45 F C -0.464 175.104 175.800 -0.386 0.000 1.168 45 F CA -0.967 56.859 58.000 -0.291 0.000 1.003 45 F CB 1.108 40.045 39.000 -0.105 0.000 1.267 45 F HN 0.613 nan 8.300 nan 0.000 0.463 46 H N 4.447 123.393 119.070 -0.205 0.000 2.821 46 H HA 0.522 5.077 4.556 -0.000 0.000 0.373 46 H C -1.356 173.847 175.328 -0.209 0.000 1.165 46 H CA -1.188 54.715 56.048 -0.242 0.000 1.154 46 H CB 2.534 32.063 29.762 -0.389 0.000 1.765 46 H HN 0.638 nan 8.280 nan 0.000 0.549 47 L N 3.419 124.624 121.223 -0.029 0.000 2.261 47 L HA 0.247 4.586 4.340 -0.000 0.000 0.289 47 L C -0.322 176.626 176.870 0.129 0.000 1.059 47 L CA -0.230 54.614 54.840 0.006 0.000 0.816 47 L CB -0.151 41.893 42.059 -0.024 0.000 1.191 47 L HN 0.644 nan 8.230 nan 0.000 0.431 48 H N 2.826 121.892 119.070 -0.006 0.000 2.509 48 H HA 0.077 4.632 4.556 -0.000 0.000 0.359 48 H C 0.151 175.444 175.328 -0.058 0.000 1.253 48 H CA -0.436 55.641 56.048 0.048 0.000 1.373 48 H CB 1.558 31.368 29.762 0.080 0.000 1.555 48 H HN 0.665 nan 8.280 nan 0.000 0.586 49 E N 0.502 120.690 120.200 -0.020 0.000 2.072 49 E HA -0.123 4.227 4.350 -0.000 0.000 0.191 49 E C -0.488 175.816 176.600 -0.494 0.000 0.985 49 E CA 1.198 57.393 56.400 -0.342 0.000 0.801 49 E CB 0.318 29.567 29.700 -0.752 0.000 0.750 49 E HN 0.323 nan 8.360 nan 0.000 0.452 50 Y N -1.815 118.520 120.300 0.059 0.000 2.485 50 Y HA 0.450 5.000 4.550 -0.000 0.000 0.345 50 Y C 0.889 176.787 175.900 -0.004 0.000 0.998 50 Y CA -0.852 57.259 58.100 0.017 0.000 1.059 50 Y CB 1.872 40.350 38.460 0.030 0.000 1.234 50 Y HN -0.125 nan 8.280 nan 0.000 0.461 51 G N 0.540 109.429 108.800 0.148 0.000 3.279 51 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.230 51 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.230 51 G C -0.386 174.548 174.900 0.056 0.000 1.230 51 G CA -0.068 45.070 45.100 0.063 0.000 0.891 51 G HN 0.483 nan 8.290 nan 0.000 0.518 52 D N 0.824 121.275 120.400 0.085 0.000 2.280 52 D HA 0.257 4.897 4.640 -0.000 0.000 0.243 52 D C 1.120 177.435 176.300 0.025 0.000 1.129 52 D CA -0.167 53.854 54.000 0.035 0.000 0.848 52 D CB 1.287 42.092 40.800 0.007 0.000 1.107 52 D HN 0.076 nan 8.370 nan 0.000 0.471 53 T N -0.623 113.934 114.554 0.005 0.000 3.182 53 T HA 0.044 4.394 4.350 -0.000 0.000 0.277 53 T C 1.588 176.284 174.700 -0.007 0.000 1.013 53 T CA 0.147 62.245 62.100 -0.003 0.000 0.900 53 T CB -0.078 68.784 68.868 -0.010 0.000 1.098 53 T HN 0.363 nan 8.240 nan 0.000 0.543 54 T N 0.750 115.300 114.554 -0.007 0.000 2.622 54 T HA -0.169 4.181 4.350 -0.000 0.000 0.266 54 T C 1.294 175.989 174.700 -0.007 0.000 1.047 54 T CA 1.544 63.638 62.100 -0.010 0.000 1.159 54 T CB -0.714 68.146 68.868 -0.014 0.000 0.863 54 T HN 0.420 nan 8.240 nan 0.000 0.422 55 N N 2.076 120.773 118.700 -0.005 0.000 3.324 55 N HA 0.402 5.142 4.740 -0.000 0.000 0.302 55 N C 0.762 176.272 175.510 -0.001 0.000 1.360 55 N CA 0.726 53.775 53.050 -0.002 0.000 1.190 55 N CB -0.468 38.019 38.487 0.000 0.000 1.462 55 N HN 0.791 nan 8.380 nan 0.000 0.532 56 G N 0.460 109.257 108.800 -0.006 0.000 2.552 56 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.265 56 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.265 56 G C 0.949 175.839 174.900 -0.017 0.000 1.234 56 G CA 0.066 45.160 45.100 -0.011 0.000 0.944 56 G HN 0.475 nan 8.290 nan 0.000 0.568 57 c N 0.887 119.470 118.600 -0.028 0.000 2.539 57 c HA 0.220 4.789 4.570 -0.000 0.000 0.268 57 c C 2.991 177.061 174.090 -0.033 0.000 1.395 57 c CA 1.366 57.662 56.329 -0.055 0.000 1.757 57 c CB -1.070 41.384 42.510 -0.093 0.000 1.851 57 c HN 0.539 nan 8.230 nan 0.000 0.545 58 M N 0.948 120.550 119.600 0.004 0.000 2.319 58 M HA -0.046 4.433 4.480 -0.000 0.000 0.265 58 M C 2.061 178.397 176.300 0.060 0.000 1.068 58 M CA 1.278 56.600 55.300 0.038 0.000 1.118 58 M CB -1.271 31.351 32.600 0.036 0.000 1.395 58 M HN 0.322 nan 8.290 nan 0.000 0.435 59 S N -0.027 115.699 115.700 0.043 0.000 2.555 59 S HA -0.046 4.424 4.470 -0.000 0.000 0.230 59 S C 1.788 176.459 174.600 0.118 0.000 0.978 59 S CA 1.226 59.459 58.200 0.056 0.000 0.934 59 S CB -0.814 62.399 63.200 0.021 0.000 0.766 59 S HN 0.648 nan 8.310 nan 0.000 0.533 60 T N -0.743 113.883 114.554 0.120 0.000 3.085 60 T HA 0.421 4.771 4.350 -0.000 0.000 0.263 60 T C 1.299 176.191 174.700 0.320 0.000 1.127 60 T CA 0.530 62.740 62.100 0.183 0.000 1.103 60 T CB -0.557 68.339 68.868 0.047 0.000 0.921 60 T HN 0.700 nan 8.240 nan 0.000 0.510 61 G N 1.239 110.228 108.800 0.315 0.000 2.568 61 G HA2 0.235 4.195 3.960 -0.000 0.000 0.222 61 G HA3 0.235 4.195 3.960 -0.000 0.000 0.222 61 G C 0.056 175.117 174.900 0.269 0.000 1.321 61 G CA -0.277 45.012 45.100 0.316 0.000 0.893 61 G HN 1.116 nan 8.290 nan 0.000 0.569 62 A N -1.111 121.759 122.820 0.083 0.000 2.274 62 A HA 0.776 5.096 4.320 -0.000 0.000 0.297 62 A C 0.421 177.876 177.584 -0.216 0.000 1.191 62 A CA 0.222 52.197 52.037 -0.103 0.000 0.889 62 A CB 0.083 18.961 19.000 -0.204 0.000 1.294 62 A HN 1.050 nan 8.150 nan 0.000 0.506 63 H N -0.819 117.956 119.070 -0.492 0.000 2.848 63 H HA 0.121 4.677 4.556 -0.000 0.000 0.341 63 H C -0.493 174.663 175.328 -0.288 0.000 1.060 63 H CA -0.311 55.454 56.048 -0.471 0.000 1.444 63 H CB 0.301 29.846 29.762 -0.362 0.000 1.446 63 H HN 0.483 nan 8.280 nan 0.000 0.583 64 F N 3.610 123.468 119.950 -0.153 0.000 2.593 64 F HA -0.089 4.438 4.527 -0.000 0.000 0.393 64 F C 0.268 175.994 175.800 -0.124 0.000 1.037 64 F CA -0.111 57.800 58.000 -0.149 0.000 1.195 64 F CB -0.084 38.860 39.000 -0.093 0.000 1.034 64 F HN 0.512 nan 8.300 nan 0.000 0.552 65 N N 7.702 126.074 118.700 -0.546 0.000 2.711 65 N HA 0.337 5.077 4.740 -0.000 0.000 0.263 65 N C -2.216 173.026 175.510 -0.445 0.000 1.667 65 N CA -1.605 51.174 53.050 -0.453 0.000 0.785 65 N CB 0.588 38.861 38.487 -0.356 0.000 1.231 65 N HN 0.177 nan 8.380 nan 0.000 0.503 66 P HA 0.007 nan 4.420 nan 0.000 0.218 66 P C 0.342 177.519 177.300 -0.206 0.000 1.149 66 P CA 1.059 63.916 63.100 -0.405 0.000 0.817 66 P CB 0.361 31.799 31.700 -0.436 0.000 0.785 67 N N -0.469 118.124 118.700 -0.178 0.000 2.322 67 N HA 0.039 4.779 4.740 -0.000 0.000 0.194 67 N C -0.117 175.358 175.510 -0.059 0.000 1.126 67 N CA 0.072 53.065 53.050 -0.094 0.000 0.845 67 N CB -0.223 38.219 38.487 -0.076 0.000 0.976 67 N HN 0.158 nan 8.380 nan 0.000 0.475 68 K N 0.702 121.062 120.400 -0.065 0.000 3.278 68 K HA -0.182 4.138 4.320 -0.000 0.000 0.270 68 K C -0.284 176.321 176.600 0.008 0.000 0.955 68 K CA 0.534 56.803 56.287 -0.030 0.000 0.723 68 K CB -1.638 30.843 32.500 -0.032 0.000 1.382 68 K HN 0.302 nan 8.250 nan 0.000 0.461 69 L N -0.709 120.544 121.223 0.050 0.000 2.491 69 L HA 0.439 4.779 4.340 -0.000 0.000 0.264 69 L C 1.357 178.272 176.870 0.075 0.000 1.053 69 L CA -0.975 53.886 54.840 0.035 0.000 0.858 69 L CB 0.957 43.007 42.059 -0.016 0.000 1.519 69 L HN 0.234 nan 8.230 nan 0.000 0.508 70 T N -3.862 110.660 114.554 -0.054 0.000 2.912 70 T HA 0.281 4.631 4.350 -0.000 0.000 0.280 70 T C -0.314 174.082 174.700 -0.507 0.000 0.989 70 T CA -0.566 61.461 62.100 -0.121 0.000 0.995 70 T CB 1.084 69.919 68.868 -0.054 0.000 1.077 70 T HN 0.479 nan 8.240 nan 0.000 0.531 71 H N -0.765 117.952 119.070 -0.587 0.000 2.815 71 H HA 0.534 5.090 4.556 -0.000 0.000 0.350 71 H C 0.462 175.613 175.328 -0.295 0.000 1.080 71 H CA 1.524 57.217 56.048 -0.591 0.000 1.433 71 H CB -0.085 29.537 29.762 -0.233 0.000 1.432 71 H HN 1.062 nan 8.280 nan 0.000 0.592 72 G N 1.451 109.771 108.800 -0.801 0.000 2.663 72 G HA2 0.587 4.547 3.960 -0.000 0.000 0.299 72 G HA3 0.587 4.547 3.960 -0.000 0.000 0.299 72 G C -1.365 173.256 174.900 -0.465 0.000 1.372 72 G CA -0.391 44.426 45.100 -0.471 0.000 0.781 72 G HN 0.869 nan 8.290 nan 0.000 0.491 73 A N -0.353 122.336 122.820 -0.218 0.000 2.257 73 A HA 0.765 5.085 4.320 -0.000 0.000 0.289 73 A C -1.330 176.200 177.584 -0.089 0.000 1.095 73 A CA -1.120 50.846 52.037 -0.118 0.000 0.836 73 A CB 0.720 19.689 19.000 -0.052 0.000 1.111 73 A HN 0.323 nan 8.150 nan 0.000 0.497 74 P HA -0.058 nan 4.420 nan 0.000 0.218 74 P C 1.331 178.621 177.300 -0.017 0.000 1.149 74 P CA 1.831 64.924 63.100 -0.012 0.000 0.817 74 P CB 0.143 31.857 31.700 0.023 0.000 0.785 75 G N -1.479 107.311 108.800 -0.017 0.000 2.813 75 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.209 75 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.209 75 G C 0.277 175.161 174.900 -0.027 0.000 1.150 75 G CA -0.019 45.071 45.100 -0.016 0.000 0.785 75 G HN 0.185 nan 8.290 nan 0.000 0.535 76 D N -0.192 120.182 120.400 -0.044 0.000 2.363 76 D HA 0.223 4.862 4.640 -0.000 0.000 0.240 76 D C 1.246 177.516 176.300 -0.050 0.000 1.236 76 D CA -0.161 53.807 54.000 -0.053 0.000 0.927 76 D CB 1.010 41.762 40.800 -0.079 0.000 1.150 76 D HN -0.018 nan 8.370 nan 0.000 0.458 77 E N -0.139 120.033 120.200 -0.047 0.000 2.075 77 E HA 0.137 4.487 4.350 -0.000 0.000 0.190 77 E C 0.181 176.749 176.600 -0.054 0.000 0.969 77 E CA 0.460 56.835 56.400 -0.042 0.000 0.815 77 E CB 0.155 29.835 29.700 -0.033 0.000 0.776 77 E HN 0.393 nan 8.360 nan 0.000 0.457 78 I N 2.956 123.486 120.570 -0.067 0.000 2.291 78 I HA 0.281 4.450 4.170 -0.000 0.000 0.292 78 I C -0.418 175.617 176.117 -0.136 0.000 1.064 78 I CA -0.213 61.036 61.300 -0.084 0.000 1.269 78 I CB 0.227 38.183 38.000 -0.074 0.000 1.418 78 I HN 0.033 nan 8.210 nan 0.000 0.485 79 R N 2.962 123.374 120.500 -0.147 0.000 2.664 79 R HA 0.457 4.797 4.340 -0.000 0.000 0.266 79 R C -1.239 174.976 176.300 -0.141 0.000 1.046 79 R CA -1.074 54.892 56.100 -0.223 0.000 0.885 79 R CB 0.949 31.144 30.300 -0.174 0.000 1.254 79 R HN 0.380 nan 8.270 nan 0.000 0.465 80 H N 0.263 119.290 119.070 -0.071 0.000 2.790 80 H HA 0.186 4.742 4.556 -0.000 0.000 0.358 80 H C 1.156 176.443 175.328 -0.070 0.000 1.103 80 H CA 0.191 56.200 56.048 -0.066 0.000 1.426 80 H CB 1.403 31.171 29.762 0.011 0.000 1.424 80 H HN 0.824 nan 8.280 nan 0.000 0.599 81 A N 2.931 125.758 122.820 0.011 0.000 2.024 81 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 81 A C 2.345 180.006 177.584 0.127 0.000 1.164 81 A CA 1.641 53.686 52.037 0.015 0.000 0.643 81 A CB -0.747 18.190 19.000 -0.105 0.000 0.806 81 A HN 0.877 nan 8.150 nan 0.000 0.451 82 G N -0.783 108.115 108.800 0.162 0.000 3.141 82 G HA2 0.204 4.164 3.960 -0.000 0.000 0.218 82 G HA3 0.204 4.164 3.960 -0.000 0.000 0.218 82 G C -0.491 174.455 174.900 0.077 0.000 1.170 82 G CA -0.038 45.149 45.100 0.146 0.000 0.769 82 G HN 0.331 nan 8.290 nan 0.000 0.546 83 D N 1.029 121.479 120.400 0.084 0.000 2.402 83 D HA 0.192 4.832 4.640 -0.000 0.000 0.235 83 D C 1.277 177.640 176.300 0.105 0.000 1.226 83 D CA -0.030 54.023 54.000 0.087 0.000 0.918 83 D CB 1.270 42.029 40.800 -0.068 0.000 1.043 83 D HN 0.126 nan 8.370 nan 0.000 0.506 84 L N 1.121 122.441 121.223 0.162 0.000 2.607 84 L HA 0.235 4.575 4.340 -0.000 0.000 0.228 84 L C 1.524 178.495 176.870 0.168 0.000 1.123 84 L CA -0.032 54.897 54.840 0.150 0.000 0.890 84 L CB -0.236 41.927 42.059 0.173 0.000 1.103 84 L HN 0.561 nan 8.230 nan 0.000 0.468 85 G N 0.770 109.678 108.800 0.180 0.000 2.503 85 G HA2 -0.229 3.730 3.960 -0.000 0.000 0.235 85 G HA3 -0.229 3.730 3.960 -0.000 0.000 0.235 85 G C -0.399 174.585 174.900 0.139 0.000 1.179 85 G CA -0.529 44.660 45.100 0.148 0.000 0.944 85 G HN 0.214 nan 8.290 nan 0.000 0.580 86 N N -0.138 118.627 118.700 0.108 0.000 2.384 86 N HA 0.680 5.420 4.740 -0.000 0.000 0.301 86 N C -1.095 174.453 175.510 0.063 0.000 1.133 86 N CA -0.423 52.683 53.050 0.093 0.000 0.853 86 N CB 1.945 40.476 38.487 0.073 0.000 1.241 86 N HN 0.403 nan 8.380 nan 0.000 0.502 87 I N 1.226 121.828 120.570 0.054 0.000 2.474 87 I HA 0.277 4.447 4.170 -0.000 0.000 0.294 87 I C -0.521 175.614 176.117 0.031 0.000 1.005 87 I CA -0.913 60.369 61.300 -0.028 0.000 1.113 87 I CB 1.782 39.686 38.000 -0.160 0.000 1.289 87 I HN 0.152 nan 8.210 nan 0.000 0.436 88 V N 6.389 126.305 119.914 0.002 0.000 2.370 88 V HA 0.700 4.820 4.120 -0.000 0.000 0.279 88 V C 0.322 176.431 176.094 0.025 0.000 1.029 88 V CA -0.831 61.489 62.300 0.033 0.000 0.870 88 V CB 1.076 32.908 31.823 0.015 0.000 0.984 88 V HN 0.823 nan 8.190 nan 0.000 0.451 89 A N 4.795 127.661 122.820 0.077 0.000 2.260 89 A HA 0.633 4.953 4.320 -0.000 0.000 0.308 89 A C 0.427 178.031 177.584 0.033 0.000 1.254 89 A CA -0.669 51.390 52.037 0.038 0.000 0.874 89 A CB 0.152 19.186 19.000 0.057 0.000 1.153 89 A HN 0.981 nan 8.150 nan 0.000 0.527 90 N N 2.283 120.986 118.700 0.006 0.000 2.290 90 N HA 0.291 5.031 4.740 -0.000 0.000 0.269 90 N C 1.065 176.581 175.510 0.010 0.000 1.295 90 N CA 0.242 53.295 53.050 0.006 0.000 0.932 90 N CB 0.148 38.632 38.487 -0.004 0.000 1.128 90 N HN 0.497 nan 8.380 nan 0.000 0.532 91 A N -1.418 121.406 122.820 0.007 0.000 2.125 91 A HA -0.109 4.211 4.320 -0.000 0.000 0.219 91 A C 1.056 178.643 177.584 0.006 0.000 1.156 91 A CA 1.278 53.320 52.037 0.009 0.000 0.671 91 A CB -0.533 18.470 19.000 0.006 0.000 0.794 91 A HN 0.684 nan 8.150 nan 0.000 0.459 92 D N -1.387 119.013 120.400 -0.000 0.000 2.339 92 D HA 0.241 4.881 4.640 -0.000 0.000 0.217 92 D C 1.252 177.547 176.300 -0.008 0.000 1.050 92 D CA 1.034 55.032 54.000 -0.005 0.000 0.856 92 D CB 0.273 41.067 40.800 -0.009 0.000 0.922 92 D HN 0.554 nan 8.370 nan 0.000 0.518 93 G N 0.622 109.418 108.800 -0.006 0.000 2.132 93 G HA2 -0.236 3.723 3.960 -0.000 0.000 0.228 93 G HA3 -0.236 3.723 3.960 -0.000 0.000 0.228 93 G C 0.106 174.981 174.900 -0.041 0.000 1.000 93 G CA 0.054 45.144 45.100 -0.016 0.000 0.693 93 G HN 0.237 nan 8.290 nan 0.000 0.515 94 V N 0.285 120.177 119.914 -0.037 0.000 2.495 94 V HA 0.834 4.954 4.120 -0.000 0.000 0.298 94 V C 0.432 176.491 176.094 -0.057 0.000 1.031 94 V CA -0.233 62.036 62.300 -0.051 0.000 0.871 94 V CB 1.815 33.614 31.823 -0.040 0.000 0.988 94 V HN 1.245 nan 8.190 nan 0.000 0.432 95 A N 4.650 127.418 122.820 -0.086 0.000 2.285 95 A HA 0.759 5.079 4.320 -0.000 0.000 0.310 95 A C -0.175 177.343 177.584 -0.110 0.000 1.266 95 A CA -0.585 51.394 52.037 -0.097 0.000 0.832 95 A CB 0.493 19.413 19.000 -0.133 0.000 1.163 95 A HN 0.930 nan 8.150 nan 0.000 0.499 96 E N 1.380 121.528 120.200 -0.085 0.000 2.187 96 E HA 0.736 5.086 4.350 -0.000 0.000 0.268 96 E C -1.270 175.282 176.600 -0.080 0.000 0.896 96 E CA -0.921 55.429 56.400 -0.083 0.000 0.766 96 E CB 2.173 31.839 29.700 -0.057 0.000 1.142 96 E HN 0.639 nan 8.360 nan 0.000 0.408 97 V N 1.946 121.805 119.914 -0.092 0.000 3.106 97 V HA 0.330 4.450 4.120 -0.000 0.000 0.280 97 V C -1.627 174.428 176.094 -0.065 0.000 1.525 97 V CA -0.339 61.916 62.300 -0.074 0.000 0.999 97 V CB 2.632 34.405 31.823 -0.084 0.000 1.186 97 V HN 0.884 nan 8.190 nan 0.000 0.448 98 T N 6.978 121.511 114.554 -0.035 0.000 2.779 98 T HA 0.712 5.062 4.350 -0.000 0.000 0.280 98 T C -0.523 174.177 174.700 0.001 0.000 0.987 98 T CA -0.215 61.876 62.100 -0.014 0.000 0.966 98 T CB 0.854 69.718 68.868 -0.007 0.000 0.933 98 T HN 0.563 nan 8.240 nan 0.000 0.442 99 L N 2.647 123.883 121.223 0.022 0.000 2.322 99 L HA 0.853 5.193 4.340 -0.000 0.000 0.269 99 L C -0.589 176.308 176.870 0.045 0.000 1.012 99 L CA -1.282 53.584 54.840 0.042 0.000 0.815 99 L CB 1.788 43.894 42.059 0.080 0.000 1.295 99 L HN 0.270 nan 8.230 nan 0.000 0.438 100 V N 0.321 120.260 119.914 0.042 0.000 2.735 100 V HA 0.534 4.654 4.120 -0.000 0.000 0.310 100 V C -1.272 174.847 176.094 0.042 0.000 1.061 100 V CA -0.387 61.936 62.300 0.039 0.000 0.913 100 V CB 2.231 34.070 31.823 0.027 0.000 1.005 100 V HN 0.788 nan 8.190 nan 0.000 0.428 101 D N 1.650 122.076 120.400 0.044 0.000 2.661 101 D HA 0.424 5.064 4.640 -0.000 0.000 0.228 101 D C 0.320 176.643 176.300 0.039 0.000 1.210 101 D CA -0.459 53.567 54.000 0.044 0.000 0.826 101 D CB 1.919 42.753 40.800 0.058 0.000 1.542 101 D HN 0.317 nan 8.370 nan 0.000 0.447 102 N N 0.273 118.994 118.700 0.035 0.000 2.409 102 N HA 0.001 4.740 4.740 -0.000 0.000 0.174 102 N C 0.469 176.004 175.510 0.041 0.000 1.037 102 N CA 0.701 53.770 53.050 0.032 0.000 0.898 102 N CB 0.328 38.828 38.487 0.021 0.000 1.010 102 N HN 0.487 nan 8.380 nan 0.000 0.445 103 Q N 0.449 120.279 119.800 0.051 0.000 2.246 103 Q HA 0.239 4.578 4.340 -0.000 0.000 0.202 103 Q C 0.181 176.255 176.000 0.124 0.000 0.883 103 Q CA 0.099 55.943 55.803 0.067 0.000 0.952 103 Q CB 0.504 29.269 28.738 0.045 0.000 1.078 103 Q HN 0.412 nan 8.270 nan 0.000 0.493 104 I N -2.469 118.165 120.570 0.107 0.000 2.905 104 I HA 0.470 4.640 4.170 -0.000 0.000 0.297 104 I C -2.862 173.296 176.117 0.067 0.000 1.358 104 I CA -2.567 58.801 61.300 0.113 0.000 0.975 104 I CB 0.594 38.644 38.000 0.085 0.000 1.857 104 I HN -0.273 nan 8.210 nan 0.000 0.612 105 P HA 0.219 nan 4.420 nan 0.000 0.272 105 P C 0.362 177.675 177.300 0.023 0.000 1.240 105 P CA -0.177 62.950 63.100 0.045 0.000 0.791 105 P CB 1.104 32.836 31.700 0.053 0.000 0.978 106 L N -0.723 120.509 121.223 0.015 0.000 2.728 106 L HA 0.223 4.563 4.340 -0.000 0.000 0.238 106 L C 0.520 177.392 176.870 0.004 0.000 1.143 106 L CA 0.217 55.059 54.840 0.002 0.000 0.937 106 L CB -0.366 41.694 42.059 0.002 0.000 1.225 106 L HN 0.485 nan 8.230 nan 0.000 0.507 107 T N -3.201 111.361 114.554 0.013 0.000 2.787 107 T HA 0.767 5.117 4.350 -0.000 0.000 0.297 107 T C 0.118 174.833 174.700 0.025 0.000 1.221 107 T CA -0.257 61.852 62.100 0.015 0.000 1.006 107 T CB 2.228 71.105 68.868 0.014 0.000 1.328 107 T HN 0.192 nan 8.240 nan 0.000 0.509 108 G N 1.042 109.857 108.800 0.024 0.000 2.725 108 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.220 108 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.220 108 G C -2.177 172.748 174.900 0.042 0.000 1.357 108 G CA -0.190 44.929 45.100 0.031 0.000 0.866 108 G HN 0.774 nan 8.290 nan 0.000 0.548 109 P HA 0.038 nan 4.420 nan 0.000 0.219 109 P C 1.181 178.544 177.300 0.104 0.000 1.150 109 P CA 1.298 64.435 63.100 0.062 0.000 0.814 109 P CB 0.005 31.736 31.700 0.052 0.000 0.787 110 N N -0.965 117.808 118.700 0.123 0.000 2.322 110 N HA 0.037 4.777 4.740 -0.000 0.000 0.216 110 N C 0.056 175.680 175.510 0.189 0.000 1.144 110 N CA 0.118 53.309 53.050 0.235 0.000 0.830 110 N CB -0.540 38.071 38.487 0.206 0.000 1.034 110 N HN 0.004 nan 8.380 nan 0.000 0.484 111 S N 0.222 115.965 115.700 0.072 0.000 2.558 111 S HA 0.023 4.493 4.470 -0.000 0.000 0.291 111 S C 1.368 175.892 174.600 -0.125 0.000 1.306 111 S CA -0.309 57.888 58.200 -0.005 0.000 1.056 111 S CB 0.541 63.736 63.200 -0.008 0.000 0.836 111 S HN 0.204 nan 8.310 nan 0.000 0.504 112 V N 3.511 123.331 119.914 -0.156 0.000 3.542 112 V HA 0.383 4.503 4.120 -0.000 0.000 0.296 112 V C 0.294 176.283 176.094 -0.176 0.000 1.364 112 V CA -0.295 61.835 62.300 -0.283 0.000 1.118 112 V CB -0.163 31.508 31.823 -0.254 0.000 0.972 112 V HN 0.565 nan 8.190 nan 0.000 0.430 113 V N 2.886 122.736 119.914 -0.105 0.000 2.540 113 V HA 0.554 4.674 4.120 -0.000 0.000 0.297 113 V C 1.675 177.725 176.094 -0.073 0.000 1.024 113 V CA 1.445 63.704 62.300 -0.069 0.000 1.105 113 V CB -0.346 31.454 31.823 -0.039 0.000 0.938 113 V HN 0.873 nan 8.190 nan 0.000 0.482 114 G N 4.412 113.177 108.800 -0.059 0.000 2.349 114 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.213 114 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.213 114 G C 0.612 175.483 174.900 -0.047 0.000 1.044 114 G CA -0.005 45.071 45.100 -0.040 0.000 0.633 114 G HN 0.563 nan 8.290 nan 0.000 0.506 115 R N 1.002 121.437 120.500 -0.109 0.000 3.271 115 R HA 0.577 4.916 4.340 -0.000 0.000 0.245 115 R C 0.525 176.783 176.300 -0.069 0.000 1.112 115 R CA 0.699 56.722 56.100 -0.128 0.000 1.102 115 R CB -0.309 29.817 30.300 -0.290 0.000 0.928 115 R HN 1.123 nan 8.270 nan 0.000 0.497 116 A N 0.168 122.954 122.820 -0.056 0.000 2.454 116 A HA 0.626 4.946 4.320 -0.000 0.000 0.302 116 A C -0.869 176.678 177.584 -0.062 0.000 1.079 116 A CA -0.737 51.274 52.037 -0.043 0.000 0.731 116 A CB 1.403 20.386 19.000 -0.028 0.000 1.299 116 A HN 0.434 nan 8.150 nan 0.000 0.413 117 L N 1.501 122.670 121.223 -0.091 0.000 2.307 117 L HA 0.653 4.993 4.340 -0.000 0.000 0.284 117 L C -0.973 175.791 176.870 -0.175 0.000 1.023 117 L CA -0.806 53.936 54.840 -0.163 0.000 0.810 117 L CB 1.886 43.863 42.059 -0.137 0.000 1.231 117 L HN 0.456 nan 8.230 nan 0.000 0.423 118 V N 3.855 123.621 119.914 -0.246 0.000 2.588 118 V HA 0.385 4.505 4.120 -0.000 0.000 0.304 118 V C -0.445 175.523 176.094 -0.209 0.000 1.042 118 V CA -0.740 61.381 62.300 -0.299 0.000 0.877 118 V CB 2.474 33.922 31.823 -0.626 0.000 0.996 118 V HN 0.437 nan 8.190 nan 0.000 0.425 119 V N 5.043 124.894 119.914 -0.104 0.000 2.427 119 V HA 0.559 4.679 4.120 -0.000 0.000 0.286 119 V C -0.239 175.797 176.094 -0.096 0.000 1.034 119 V CA -0.144 62.190 62.300 0.055 0.000 0.893 119 V CB 1.180 33.077 31.823 0.123 0.000 0.982 119 V HN 0.902 nan 8.190 nan 0.000 0.452 120 H N 3.848 123.008 119.070 0.149 0.000 2.559 120 H HA 0.315 4.871 4.556 -0.000 0.000 0.343 120 H C 0.590 176.064 175.328 0.244 0.000 1.209 120 H CA -0.008 56.144 56.048 0.172 0.000 1.287 120 H CB 1.902 31.783 29.762 0.199 0.000 1.650 120 H HN 0.820 nan 8.280 nan 0.000 0.567 121 E N 0.904 121.305 120.200 0.335 0.000 2.170 121 E HA 0.013 4.363 4.350 -0.000 0.000 0.191 121 E C -0.180 176.521 176.600 0.168 0.000 0.981 121 E CA 0.468 57.029 56.400 0.269 0.000 0.830 121 E CB 0.407 30.207 29.700 0.167 0.000 0.775 121 E HN 0.359 nan 8.360 nan 0.000 0.470 122 L N 0.697 121.982 121.223 0.104 0.000 2.271 122 L HA 0.380 4.720 4.340 -0.000 0.000 0.265 122 L C 0.202 177.048 176.870 -0.040 0.000 1.013 122 L CA -1.106 53.717 54.840 -0.029 0.000 0.820 122 L CB 1.301 43.358 42.059 -0.003 0.000 1.352 122 L HN -0.020 nan 8.230 nan 0.000 0.443 123 E N 1.052 121.208 120.200 -0.075 0.000 2.414 123 E HA -0.063 4.287 4.350 -0.000 0.000 0.263 123 E C -0.992 175.627 176.600 0.033 0.000 1.000 123 E CA -0.417 55.965 56.400 -0.029 0.000 0.914 123 E CB 0.792 30.472 29.700 -0.033 0.000 0.948 123 E HN 0.425 nan 8.360 nan 0.000 0.444 124 D N 3.128 123.581 120.400 0.089 0.000 2.348 124 D HA -0.041 4.599 4.640 -0.000 0.000 0.253 124 D C 0.129 176.509 176.300 0.133 0.000 1.161 124 D CA -0.345 53.751 54.000 0.159 0.000 0.876 124 D CB 1.006 41.987 40.800 0.303 0.000 1.160 124 D HN 0.493 nan 8.370 nan 0.000 0.459 125 D N 3.044 123.515 120.400 0.118 0.000 2.328 125 D HA -0.036 4.604 4.640 -0.000 0.000 0.221 125 D C 1.031 177.403 176.300 0.119 0.000 1.072 125 D CA -0.272 53.784 54.000 0.093 0.000 0.850 125 D CB -0.217 40.617 40.800 0.056 0.000 0.922 125 D HN 0.285 nan 8.370 nan 0.000 0.516 126 L N -0.902 120.437 121.223 0.194 0.000 4.625 126 L HA -0.172 4.168 4.340 -0.000 0.000 0.428 126 L C 1.687 178.582 176.870 0.043 0.000 1.129 126 L CA 1.056 55.947 54.840 0.086 0.000 0.978 126 L CB -1.880 40.198 42.059 0.032 0.000 2.043 126 L HN 0.498 nan 8.230 nan 0.000 0.847 127 G N -2.259 106.643 108.800 0.171 0.000 2.284 127 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.230 127 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.230 127 G C 0.809 175.744 174.900 0.058 0.000 1.021 127 G CA 0.159 45.323 45.100 0.107 0.000 0.619 127 G HN 0.307 nan 8.290 nan 0.000 0.510 128 K N 1.718 122.144 120.400 0.044 0.000 2.546 128 K HA 0.275 4.595 4.320 -0.000 0.000 0.198 128 K C 1.835 178.458 176.600 0.040 0.000 1.028 128 K CA 0.712 57.017 56.287 0.030 0.000 1.150 128 K CB 0.186 32.698 32.500 0.019 0.000 0.876 128 K HN 0.510 nan 8.250 nan 0.000 0.508 129 G N 0.779 109.612 108.800 0.055 0.000 3.042 129 G HA2 0.106 4.065 3.960 -0.000 0.000 0.212 129 G HA3 0.106 4.065 3.960 -0.000 0.000 0.212 129 G C 0.893 175.838 174.900 0.074 0.000 1.166 129 G CA 0.074 45.212 45.100 0.064 0.000 0.767 129 G HN 0.358 nan 8.290 nan 0.000 0.546 130 G N 0.160 108.999 108.800 0.064 0.000 2.421 130 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.300 130 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.300 130 G C 0.018 174.963 174.900 0.075 0.000 0.974 130 G CA 0.948 46.080 45.100 0.053 0.000 1.062 130 G HN 0.895 nan 8.290 nan 0.000 0.514 131 H N -1.830 117.239 119.070 -0.001 0.000 2.710 131 H HA 0.530 5.086 4.556 -0.000 0.000 0.361 131 H C 1.280 176.601 175.328 -0.011 0.000 1.175 131 H CA -0.236 55.809 56.048 -0.006 0.000 1.206 131 H CB 1.201 30.959 29.762 -0.007 0.000 1.750 131 H HN 0.108 nan 8.280 nan 0.000 0.553 132 E N 2.120 122.510 120.200 0.316 0.000 2.160 132 E HA -0.144 4.206 4.350 -0.000 0.000 0.195 132 E C 1.055 177.761 176.600 0.177 0.000 0.991 132 E CA 1.215 57.739 56.400 0.207 0.000 0.810 132 E CB 0.101 29.883 29.700 0.137 0.000 0.742 132 E HN 0.680 nan 8.360 nan 0.000 0.466 133 L N 0.097 121.441 121.223 0.203 0.000 2.492 133 L HA 0.013 4.353 4.340 -0.000 0.000 0.223 133 L C 2.379 179.185 176.870 -0.106 0.000 1.132 133 L CA 0.021 54.818 54.840 -0.070 0.000 0.850 133 L CB 0.067 41.963 42.059 -0.272 0.000 0.966 133 L HN 0.052 nan 8.230 nan 0.000 0.454 134 S N 0.331 116.020 115.700 -0.019 0.000 2.402 134 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 134 S C 1.748 176.360 174.600 0.020 0.000 1.030 134 S CA 1.271 59.472 58.200 0.002 0.000 1.003 134 S CB -0.109 63.132 63.200 0.068 0.000 0.813 134 S HN 0.371 nan 8.310 nan 0.000 0.477 135 L N 0.702 121.934 121.223 0.016 0.000 2.592 135 L HA 0.088 4.428 4.340 -0.000 0.000 0.227 135 L C 2.176 179.070 176.870 0.040 0.000 1.127 135 L CA 0.794 55.655 54.840 0.034 0.000 0.884 135 L CB -0.232 41.841 42.059 0.022 0.000 1.065 135 L HN 0.457 nan 8.230 nan 0.000 0.457 136 T N -5.907 108.625 114.554 -0.038 0.000 3.238 136 T HA -0.047 4.303 4.350 -0.000 0.000 0.242 136 T C 1.610 176.110 174.700 -0.335 0.000 0.980 136 T CA 0.797 62.852 62.100 -0.075 0.000 1.235 136 T CB -0.138 68.667 68.868 -0.106 0.000 1.069 136 T HN 0.127 nan 8.240 nan 0.000 0.407 137 T N -1.798 112.483 114.554 -0.457 0.000 3.001 137 T HA 0.482 4.832 4.350 -0.000 0.000 0.251 137 T C 1.893 176.172 174.700 -0.702 0.000 1.040 137 T CA 0.945 62.667 62.100 -0.630 0.000 0.985 137 T CB -0.128 68.509 68.868 -0.384 0.000 1.011 137 T HN 1.288 nan 8.240 nan 0.000 0.509 138 G N 2.453 110.824 108.800 -0.715 0.000 2.162 138 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.260 138 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.260 138 G C 0.274 175.058 174.900 -0.193 0.000 0.976 138 G CA 0.409 45.264 45.100 -0.408 0.000 0.655 138 G HN 1.003 nan 8.290 nan 0.000 0.533 139 N N -1.552 116.995 118.700 -0.254 0.000 2.725 139 N HA -0.171 4.569 4.740 -0.000 0.000 0.251 139 N C 1.216 176.645 175.510 -0.135 0.000 1.031 139 N CA 0.869 53.773 53.050 -0.242 0.000 0.720 139 N CB -1.080 37.211 38.487 -0.327 0.000 0.930 139 N HN 1.504 nan 8.380 nan 0.000 0.543 140 A N 0.613 123.361 122.820 -0.120 0.000 2.275 140 A HA 0.493 4.813 4.320 -0.000 0.000 0.212 140 A C 1.426 179.031 177.584 0.036 0.000 1.201 140 A CA 1.384 53.397 52.037 -0.040 0.000 0.843 140 A CB -0.104 18.848 19.000 -0.080 0.000 0.873 140 A HN 1.234 nan 8.150 nan 0.000 0.492 141 G N -1.273 107.538 108.800 0.017 0.000 2.642 141 G HA2 0.204 4.164 3.960 -0.000 0.000 0.231 141 G HA3 0.204 4.164 3.960 -0.000 0.000 0.231 141 G C 0.593 175.602 174.900 0.182 0.000 1.338 141 G CA -0.309 44.838 45.100 0.078 0.000 0.883 141 G HN 1.441 nan 8.290 nan 0.000 0.570 142 G N -0.735 108.159 108.800 0.156 0.000 2.716 142 G HA2 0.473 4.432 3.960 -0.000 0.000 0.251 142 G HA3 0.473 4.432 3.960 -0.000 0.000 0.251 142 G C 0.241 175.258 174.900 0.196 0.000 1.224 142 G CA 0.090 45.285 45.100 0.157 0.000 0.891 142 G HN 0.766 nan 8.290 nan 0.000 0.561 143 R N 0.299 120.852 120.500 0.087 0.000 2.215 143 R HA 0.310 4.650 4.340 -0.000 0.000 0.336 143 R C 0.973 177.244 176.300 -0.049 0.000 0.996 143 R CA -0.531 55.538 56.100 -0.051 0.000 0.847 143 R CB 1.411 31.643 30.300 -0.113 0.000 1.127 143 R HN 0.389 nan 8.270 nan 0.000 0.465 144 L N 1.460 122.650 121.223 -0.055 0.000 2.162 144 L HA 0.217 4.557 4.340 -0.000 0.000 0.205 144 L C 0.691 177.530 176.870 -0.051 0.000 1.086 144 L CA 0.634 55.456 54.840 -0.030 0.000 0.778 144 L CB 0.147 42.198 42.059 -0.013 0.000 0.928 144 L HN 0.669 nan 8.230 nan 0.000 0.446 145 A N -1.279 121.493 122.820 -0.080 0.000 2.599 145 A HA 0.582 4.902 4.320 -0.000 0.000 0.294 145 A C -1.253 176.275 177.584 -0.093 0.000 1.055 145 A CA -0.614 51.382 52.037 -0.068 0.000 0.683 145 A CB 0.955 19.928 19.000 -0.046 0.000 1.278 145 A HN 0.204 nan 8.150 nan 0.000 0.412 146 c N -0.740 117.813 118.600 -0.078 0.000 3.321 146 c HA 1.056 5.626 4.570 -0.000 0.000 0.329 146 c C 0.094 174.153 174.090 -0.052 0.000 1.394 146 c CA -0.133 56.142 56.329 -0.089 0.000 1.291 146 c CB 1.238 43.664 42.510 -0.138 0.000 1.606 146 c HN 2.425 nan 8.230 nan 0.000 0.463 147 G N 0.063 108.836 108.800 -0.045 0.000 2.742 147 G HA2 0.626 4.586 3.960 -0.000 0.000 0.296 147 G HA3 0.626 4.586 3.960 -0.000 0.000 0.296 147 G C -1.385 173.499 174.900 -0.028 0.000 1.436 147 G CA -0.515 44.569 45.100 -0.027 0.000 0.928 147 G HN 1.215 nan 8.290 nan 0.000 0.520 148 V N 0.722 120.624 119.914 -0.020 0.000 2.686 148 V HA 0.232 4.351 4.120 -0.000 0.000 0.295 148 V C 0.638 176.720 176.094 -0.021 0.000 1.055 148 V CA -0.527 61.761 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 0.503 nan 8.190 nan 0.000 0.482 149 V N 4.626 124.521 119.914 -0.031 0.000 2.387 149 V HA 0.497 4.617 4.120 -0.000 0.000 0.260 149 V C 0.874 176.953 176.094 -0.024 0.000 1.054 149 V CA 0.360 62.642 62.300 -0.029 0.000 0.967 149 V CB 0.471 32.265 31.823 -0.049 0.000 1.036 149 V HN 1.038 nan 8.190 nan 0.000 0.481 150 G N 4.413 113.204 108.800 -0.014 0.000 2.489 150 G HA2 0.688 4.648 3.960 -0.000 0.000 0.327 150 G HA3 0.688 4.648 3.960 -0.000 0.000 0.327 150 G C -0.720 174.175 174.900 -0.008 0.000 1.189 150 G CA -1.007 44.086 45.100 -0.011 0.000 0.962 150 G HN 0.580 nan 8.290 nan 0.000 0.486 151 L N 0.838 122.057 121.223 -0.007 0.000 2.426 151 L HA 0.433 4.772 4.340 -0.000 0.000 0.271 151 L C 0.706 177.574 176.870 -0.002 0.000 1.169 151 L CA -0.219 54.618 54.840 -0.004 0.000 0.836 151 L CB 0.931 42.987 42.059 -0.004 0.000 1.112 151 L HN 0.628 nan 8.230 nan 0.000 0.465 152 T N -0.384 114.169 114.554 -0.001 0.000 2.887 152 T HA 0.685 5.035 4.350 -0.000 0.000 0.292 152 T C -2.455 172.245 174.700 0.001 0.000 1.087 152 T CA -1.393 60.707 62.100 -0.000 0.000 1.009 152 T CB 1.576 70.445 68.868 0.001 0.000 1.203 152 T HN 0.315 nan 8.240 nan 0.000 0.518 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.001 0.000 0.800 153 P CB 0.000 31.700 31.700 0.000 0.000 0.726