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 3fwx_1_B DATA FIRST_RESID 3 DATA SEQUENCE VLQVLTFPDD RLRTVAKPVE QVTPEIQQIV DDXLETXYAE EGIGLAATQV DATA SEQUENCE DIHQRIVVID ISETRDQPXV LINPEIIEKR GEDGIEEGCL SVPGARALVP DATA SEQUENCE RAAEVTVKAL DRNGQEYQFD ADDLLAICVQ HELDHLAGKL FVDYLSPLKR DATA SEQUENCE NRIKEKLEKI KRFNE 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.094 176.094 0.001 0.000 1.182 3 V CA 0.000 62.302 62.300 0.003 0.000 1.235 3 V CB 0.000 31.825 31.823 0.002 0.000 1.184 4 L N 3.504 124.724 121.223 -0.004 0.000 2.559 4 L HA 0.229 4.569 4.340 -0.000 0.000 0.282 4 L C 0.441 177.309 176.870 -0.003 0.000 1.232 4 L CA 1.232 56.066 54.840 -0.010 0.000 0.885 4 L CB 0.018 42.066 42.059 -0.017 0.000 1.131 4 L HN 0.600 nan 8.230 nan 0.000 0.498 5 Q N 2.384 122.182 119.800 -0.003 0.000 2.544 5 Q HA 0.639 4.979 4.340 -0.000 0.000 0.291 5 Q C -1.040 174.961 176.000 0.002 0.000 1.068 5 Q CA -1.004 54.800 55.803 0.003 0.000 0.785 5 Q CB 2.451 31.195 28.738 0.011 0.000 1.481 5 Q HN 0.412 nan 8.270 nan 0.000 0.430 6 V N 0.401 120.320 119.914 0.009 0.000 2.432 6 V HA 0.375 4.495 4.120 -0.000 0.000 0.275 6 V C -0.318 175.792 176.094 0.027 0.000 1.043 6 V CA -0.920 61.385 62.300 0.009 0.000 0.925 6 V CB 0.701 32.529 31.823 0.007 0.000 0.985 6 V HN 0.628 nan 8.190 nan 0.000 0.466 7 L N 5.721 126.962 121.223 0.030 0.000 2.461 7 L HA 0.431 4.770 4.340 -0.000 0.000 0.272 7 L C 0.910 177.829 176.870 0.082 0.000 1.197 7 L CA 0.926 55.799 54.840 0.055 0.000 0.836 7 L CB 0.713 42.813 42.059 0.068 0.000 1.105 7 L HN 1.116 nan 8.230 nan 0.000 0.477 8 T N -0.145 114.465 114.554 0.094 0.000 2.841 8 T HA 0.440 4.790 4.350 -0.000 0.000 0.283 8 T C -0.230 174.572 174.700 0.170 0.000 1.000 8 T CA -0.740 61.441 62.100 0.135 0.000 0.977 8 T CB 1.049 69.981 68.868 0.107 0.000 0.979 8 T HN 0.203 nan 8.240 nan 0.000 0.446 9 F N 5.700 125.679 119.950 0.048 0.000 2.629 9 F HA 0.313 4.840 4.527 -0.000 0.000 0.377 9 F C -1.589 174.216 175.800 0.008 0.000 1.101 9 F CA -1.761 56.254 58.000 0.025 0.000 1.301 9 F CB 0.755 39.762 39.000 0.013 0.000 1.062 9 F HN 0.439 nan 8.300 nan 0.000 0.583 10 P HA 0.010 nan 4.420 nan 0.000 0.236 10 P C -0.660 176.554 177.300 -0.145 0.000 1.749 10 P CA -0.192 62.544 63.100 -0.607 0.000 0.994 10 P CB -0.181 31.042 31.700 -0.795 0.000 1.599 11 D N 1.152 121.543 120.400 -0.016 0.000 2.450 11 D HA -0.085 4.555 4.640 -0.000 0.000 0.247 11 D C 0.786 177.109 176.300 0.038 0.000 1.162 11 D CA 0.376 54.384 54.000 0.013 0.000 0.879 11 D CB 0.798 41.626 40.800 0.047 0.000 1.163 11 D HN -0.029 nan 8.370 nan 0.000 0.472 12 D N 2.964 123.370 120.400 0.011 0.000 2.264 12 D HA -0.088 4.552 4.640 -0.000 0.000 0.208 12 D C 1.779 178.087 176.300 0.014 0.000 0.966 12 D CA 0.783 54.790 54.000 0.012 0.000 0.864 12 D CB 0.264 41.059 40.800 -0.010 0.000 0.933 12 D HN 0.362 nan 8.370 nan 0.000 0.499 13 R N -0.502 120.014 120.500 0.026 0.000 2.193 13 R HA -0.027 4.313 4.340 -0.000 0.000 0.229 13 R C 1.971 178.318 176.300 0.079 0.000 1.110 13 R CA 0.511 56.626 56.100 0.026 0.000 0.988 13 R CB -0.130 30.228 30.300 0.097 0.000 0.871 13 R HN 0.319 nan 8.270 nan 0.000 0.458 14 L N 0.300 121.589 121.223 0.110 0.000 2.376 14 L HA -0.069 4.271 4.340 -0.000 0.000 0.219 14 L C 1.754 178.696 176.870 0.120 0.000 1.133 14 L CA 0.680 55.610 54.840 0.151 0.000 0.816 14 L CB -0.045 42.126 42.059 0.188 0.000 0.933 14 L HN 0.043 nan 8.230 nan 0.000 0.449 15 R N -0.831 119.707 120.500 0.063 0.000 2.317 15 R HA 0.131 4.471 4.340 -0.000 0.000 0.208 15 R C 0.391 176.684 176.300 -0.012 0.000 0.914 15 R CA 0.078 56.196 56.100 0.031 0.000 1.060 15 R CB -0.842 29.470 30.300 0.020 0.000 1.015 15 R HN 0.148 nan 8.270 nan 0.000 0.498 16 T N 1.665 116.178 114.554 -0.067 0.000 2.902 16 T HA 0.105 4.455 4.350 -0.000 0.000 0.301 16 T C 0.398 175.074 174.700 -0.039 0.000 1.012 16 T CA -0.031 61.974 62.100 -0.157 0.000 1.151 16 T CB 1.635 70.179 68.868 -0.540 0.000 0.946 16 T HN -0.212 nan 8.240 nan 0.000 0.542 17 V N 3.584 123.483 119.914 -0.024 0.000 2.427 17 V HA 0.418 4.538 4.120 -0.000 0.000 0.268 17 V C 0.862 176.985 176.094 0.049 0.000 1.046 17 V CA -0.944 61.369 62.300 0.021 0.000 0.970 17 V CB 0.327 32.154 31.823 0.008 0.000 1.001 17 V HN 1.110 nan 8.190 nan 0.000 0.476 18 A N 6.333 129.206 122.820 0.088 0.000 2.462 18 A HA 0.361 4.681 4.320 -0.000 0.000 0.243 18 A C 0.365 177.991 177.584 0.070 0.000 1.076 18 A CA -0.137 51.965 52.037 0.110 0.000 0.773 18 A CB 0.154 19.216 19.000 0.105 0.000 1.010 18 A HN 0.829 nan 8.150 nan 0.000 0.493 19 K N 2.104 122.546 120.400 0.069 0.000 2.098 19 K HA 0.414 4.734 4.320 -0.000 0.000 0.261 19 K C -2.625 173.999 176.600 0.039 0.000 0.987 19 K CA -1.736 54.578 56.287 0.046 0.000 0.916 19 K CB 0.602 33.128 32.500 0.043 0.000 1.039 19 K HN 0.400 nan 8.250 nan 0.000 0.455 20 P HA -0.047 nan 4.420 nan 0.000 0.266 20 P C -0.593 176.722 177.300 0.026 0.000 1.195 20 P CA -0.180 62.936 63.100 0.025 0.000 0.768 20 P CB 0.426 32.137 31.700 0.019 0.000 0.838 21 V N 3.546 123.475 119.914 0.026 0.000 2.555 21 V HA 0.010 4.130 4.120 -0.000 0.000 0.286 21 V C 1.635 177.742 176.094 0.022 0.000 1.044 21 V CA 0.561 62.875 62.300 0.024 0.000 1.026 21 V CB 0.519 32.358 31.823 0.026 0.000 0.981 21 V HN 0.623 nan 8.190 nan 0.000 0.480 22 E N 2.313 122.525 120.200 0.020 0.000 2.102 22 E HA 0.039 4.389 4.350 -0.000 0.000 0.190 22 E C 0.286 176.898 176.600 0.019 0.000 0.971 22 E CA 0.551 56.962 56.400 0.018 0.000 0.821 22 E CB 0.361 30.071 29.700 0.016 0.000 0.777 22 E HN 0.569 nan 8.360 nan 0.000 0.460 23 Q N 0.105 119.917 119.800 0.019 0.000 2.345 23 Q HA 0.271 4.611 4.340 -0.000 0.000 0.275 23 Q C -1.326 174.687 176.000 0.021 0.000 1.063 23 Q CA -0.473 55.342 55.803 0.020 0.000 0.819 23 Q CB 2.606 31.354 28.738 0.017 0.000 1.356 23 Q HN -0.058 nan 8.270 nan 0.000 0.418 24 V N 3.291 123.219 119.914 0.024 0.000 2.313 24 V HA 0.193 4.313 4.120 -0.000 0.000 0.252 24 V C 0.626 176.731 176.094 0.020 0.000 1.112 24 V CA 0.079 62.394 62.300 0.025 0.000 0.984 24 V CB -0.016 31.826 31.823 0.032 0.000 1.157 24 V HN 0.821 nan 8.190 nan 0.000 0.493 25 T N 3.267 117.831 114.554 0.017 0.000 2.897 25 T HA 0.433 4.783 4.350 -0.000 0.000 0.278 25 T C -1.799 172.908 174.700 0.012 0.000 0.981 25 T CA -2.066 60.042 62.100 0.013 0.000 0.973 25 T CB 1.618 70.493 68.868 0.012 0.000 1.092 25 T HN 0.245 nan 8.240 nan 0.000 0.543 26 P HA -0.103 nan 4.420 nan 0.000 0.216 26 P C 1.493 178.798 177.300 0.008 0.000 1.150 26 P CA 1.171 64.277 63.100 0.009 0.000 0.837 26 P CB 0.049 31.753 31.700 0.007 0.000 0.786 27 E N -0.207 119.997 120.200 0.008 0.000 2.077 27 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 27 E C 1.810 178.414 176.600 0.007 0.000 0.989 27 E CA 1.148 57.553 56.400 0.007 0.000 0.800 27 E CB -0.465 29.238 29.700 0.006 0.000 0.746 27 E HN 0.025 nan 8.360 nan 0.000 0.452 28 I N 1.346 121.921 120.570 0.009 0.000 2.226 28 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 28 I C 2.496 178.620 176.117 0.012 0.000 1.100 28 I CA 1.434 62.740 61.300 0.011 0.000 1.374 28 I CB -1.318 36.692 38.000 0.016 0.000 1.057 28 I HN 0.317 nan 8.210 nan 0.000 0.413 29 Q N 0.064 119.871 119.800 0.013 0.000 2.135 29 Q HA -0.290 4.050 4.340 -0.000 0.000 0.204 29 Q C 2.217 178.223 176.000 0.011 0.000 0.981 29 Q CA 1.718 57.529 55.803 0.013 0.000 0.856 29 Q CB -0.213 28.533 28.738 0.013 0.000 0.902 29 Q HN 0.402 nan 8.270 nan 0.000 0.425 30 Q N 0.953 120.758 119.800 0.009 0.000 2.084 30 Q HA -0.121 4.219 4.340 -0.000 0.000 0.202 30 Q C 1.771 177.774 176.000 0.005 0.000 0.978 30 Q CA 1.435 57.242 55.803 0.007 0.000 0.844 30 Q CB -0.182 28.559 28.738 0.006 0.000 0.898 30 Q HN 0.430 nan 8.270 nan 0.000 0.426 31 I N -0.720 119.850 120.570 0.001 0.000 2.163 31 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 31 I C 2.096 178.211 176.117 -0.003 0.000 1.085 31 I CA 1.071 62.368 61.300 -0.005 0.000 1.347 31 I CB -0.505 37.489 38.000 -0.010 0.000 1.044 31 I HN 0.067 nan 8.210 nan 0.000 0.408 32 V N 1.125 121.041 119.914 0.004 0.000 2.252 32 V HA -0.354 3.765 4.120 -0.000 0.000 0.249 32 V C 2.158 178.257 176.094 0.009 0.000 1.056 32 V CA 2.342 64.646 62.300 0.007 0.000 1.022 32 V CB -0.707 31.125 31.823 0.016 0.000 0.641 32 V HN 0.434 nan 8.190 nan 0.000 0.445 33 D N -0.430 119.980 120.400 0.015 0.000 2.117 33 D HA -0.081 4.559 4.640 -0.000 0.000 0.197 33 D C 0.947 177.262 176.300 0.026 0.000 0.987 33 D CA 0.924 54.940 54.000 0.026 0.000 0.829 33 D CB -0.429 40.386 40.800 0.024 0.000 0.961 33 D HN 0.468 nan 8.370 nan 0.000 0.460 37 E N 0.535 120.793 120.200 0.096 0.000 2.085 37 E HA -0.099 4.251 4.350 -0.000 0.000 0.194 37 E C 0.470 177.123 176.600 0.087 0.000 0.994 37 E CA 1.548 58.027 56.400 0.131 0.000 0.801 37 E CB -0.035 29.712 29.700 0.079 0.000 0.743 37 E HN 0.378 nan 8.360 nan 0.000 0.453 41 A N 0.599 123.514 122.820 0.158 0.000 1.972 41 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 41 A C 1.594 179.214 177.584 0.061 0.000 1.169 41 A CA 1.982 54.073 52.037 0.090 0.000 0.635 41 A CB -0.268 18.771 19.000 0.065 0.000 0.810 41 A HN 0.385 nan 8.150 nan 0.000 0.446 42 E N -0.145 120.083 120.200 0.047 0.000 2.489 42 E HA 0.040 4.389 4.350 -0.000 0.000 0.193 42 E C -0.477 176.140 176.600 0.029 0.000 1.057 42 E CA 0.252 56.670 56.400 0.030 0.000 0.866 42 E CB -0.233 29.477 29.700 0.017 0.000 0.916 42 E HN 0.713 nan 8.360 nan 0.000 0.500 43 E N -0.006 120.222 120.200 0.046 0.000 2.360 43 E HA -0.177 4.172 4.350 -0.000 0.000 0.238 43 E C 0.421 177.027 176.600 0.011 0.000 1.186 43 E CA 0.425 56.852 56.400 0.046 0.000 0.719 43 E CB -1.611 28.112 29.700 0.037 0.000 1.236 43 E HN 0.274 nan 8.360 nan 0.000 0.386 44 G N 0.418 109.208 108.800 -0.017 0.000 2.504 44 G HA2 0.509 4.469 3.960 -0.000 0.000 0.288 44 G HA3 0.509 4.469 3.960 -0.000 0.000 0.288 44 G C 0.874 175.724 174.900 -0.083 0.000 1.182 44 G CA -0.225 44.842 45.100 -0.055 0.000 0.894 44 G HN 0.300 nan 8.290 nan 0.000 0.521 45 I N -1.962 118.550 120.570 -0.098 0.000 4.057 45 I HA 0.510 4.680 4.170 -0.000 0.000 0.334 45 I C 0.672 176.720 176.117 -0.115 0.000 1.308 45 I CA -0.235 61.003 61.300 -0.104 0.000 1.125 45 I CB 0.590 38.540 38.000 -0.084 0.000 1.034 45 I HN 0.485 nan 8.210 nan 0.000 0.401 46 G N 1.528 110.262 108.800 -0.108 0.000 2.704 46 G HA2 0.666 4.626 3.960 -0.000 0.000 0.293 46 G HA3 0.666 4.626 3.960 -0.000 0.000 0.293 46 G C -2.192 172.683 174.900 -0.043 0.000 1.421 46 G CA -0.548 44.512 45.100 -0.067 0.000 0.870 46 G HN 0.066 nan 8.290 nan 0.000 0.492 47 L N 0.508 121.716 121.223 -0.025 0.000 2.513 47 L HA 0.842 5.182 4.340 -0.000 0.000 0.261 47 L C -0.380 176.481 176.870 -0.015 0.000 0.945 47 L CA -0.443 54.378 54.840 -0.032 0.000 0.848 47 L CB 1.976 43.993 42.059 -0.071 0.000 1.334 47 L HN 1.128 nan 8.230 nan 0.000 0.407 48 A N 2.969 125.762 122.820 -0.046 0.000 2.325 48 A HA 0.787 5.107 4.320 -0.000 0.000 0.333 48 A C 0.928 178.472 177.584 -0.067 0.000 1.155 48 A CA 0.003 52.027 52.037 -0.021 0.000 0.814 48 A CB 1.416 20.443 19.000 0.046 0.000 1.206 48 A HN 1.283 nan 8.150 nan 0.000 0.482 49 A N 1.402 124.198 122.820 -0.039 0.000 1.940 49 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 49 A C 2.030 179.541 177.584 -0.120 0.000 1.176 49 A CA 2.709 54.702 52.037 -0.074 0.000 0.631 49 A CB -1.275 17.687 19.000 -0.062 0.000 0.814 49 A HN 0.865 nan 8.150 nan 0.000 0.446 50 T N 0.304 114.820 114.554 -0.063 0.000 2.721 50 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 50 T C 1.909 176.588 174.700 -0.035 0.000 1.038 50 T CA 1.883 63.983 62.100 0.000 0.000 1.145 50 T CB -0.363 68.593 68.868 0.147 0.000 0.858 50 T HN 0.681 nan 8.240 nan 0.000 0.459 51 Q N 0.492 120.219 119.800 -0.123 0.000 2.291 51 Q HA -0.032 4.308 4.340 -0.000 0.000 0.206 51 Q C 2.098 178.054 176.000 -0.073 0.000 0.976 51 Q CA 1.078 56.799 55.803 -0.137 0.000 0.875 51 Q CB -0.195 28.393 28.738 -0.250 0.000 0.927 51 Q HN 0.612 nan 8.270 nan 0.000 0.450 52 V N -2.975 116.885 119.914 -0.089 0.000 3.177 52 V HA 0.208 4.328 4.120 -0.000 0.000 0.342 52 V C -0.224 175.807 176.094 -0.104 0.000 1.379 52 V CA 0.197 62.454 62.300 -0.072 0.000 1.191 52 V CB 0.100 31.885 31.823 -0.064 0.000 1.167 52 V HN 0.179 nan 8.190 nan 0.000 0.471 53 D N 0.304 120.615 120.400 -0.149 0.000 2.907 53 D HA -0.194 4.445 4.640 -0.000 0.000 0.226 53 D C -0.312 175.660 176.300 -0.546 0.000 1.141 53 D CA 0.957 54.812 54.000 -0.241 0.000 0.779 53 D CB -1.445 39.343 40.800 -0.021 0.000 1.095 53 D HN 0.698 nan 8.370 nan 0.000 0.430 54 I N 1.327 121.540 120.570 -0.595 0.000 2.382 54 I HA 0.158 4.328 4.170 -0.000 0.000 0.285 54 I C 0.325 176.143 176.117 -0.498 0.000 1.007 54 I CA -0.779 60.265 61.300 -0.428 0.000 1.142 54 I CB 1.392 39.280 38.000 -0.187 0.000 1.289 54 I HN 0.015 nan 8.210 nan 0.000 0.453 55 H N 6.250 125.328 119.070 0.012 0.000 2.557 55 H HA 0.366 4.922 4.556 -0.000 0.000 0.236 55 H C -0.451 174.887 175.328 0.017 0.000 1.676 55 H CA -0.015 56.043 56.048 0.016 0.000 1.197 55 H CB 0.108 29.879 29.762 0.016 0.000 1.604 55 H HN 0.559 nan 8.280 nan 0.000 0.509 56 Q N 0.547 120.370 119.800 0.039 0.000 2.413 56 Q HA 0.396 4.736 4.340 -0.000 0.000 0.276 56 Q C 0.055 176.076 176.000 0.035 0.000 1.099 56 Q CA -1.008 54.817 55.803 0.037 0.000 0.814 56 Q CB 2.628 31.376 28.738 0.016 0.000 1.379 56 Q HN 0.338 nan 8.270 nan 0.000 0.436 57 R N 1.846 122.369 120.500 0.038 0.000 2.893 57 R HA 0.302 4.642 4.340 -0.000 0.000 0.243 57 R C -0.557 175.764 176.300 0.036 0.000 1.481 57 R CA 0.244 56.368 56.100 0.040 0.000 1.250 57 R CB -0.577 29.745 30.300 0.036 0.000 1.213 57 R HN 0.374 nan 8.270 nan 0.000 0.609 58 I N 1.547 122.135 120.570 0.031 0.000 2.466 58 I HA 0.373 4.543 4.170 -0.000 0.000 0.289 58 I C -0.392 175.744 176.117 0.032 0.000 1.026 58 I CA -1.042 60.276 61.300 0.030 0.000 1.078 58 I CB 2.161 40.170 38.000 0.015 0.000 1.249 58 I HN 0.006 nan 8.210 nan 0.000 0.429 59 V N 6.383 126.323 119.914 0.043 0.000 2.962 59 V HA 0.594 4.714 4.120 -0.000 0.000 0.313 59 V C -0.631 175.483 176.094 0.034 0.000 1.099 59 V CA -0.748 61.578 62.300 0.044 0.000 0.971 59 V CB 3.064 34.929 31.823 0.070 0.000 1.028 59 V HN 0.425 nan 8.190 nan 0.000 0.430 60 V N 4.239 124.158 119.914 0.008 0.000 2.841 60 V HA 0.636 4.756 4.120 -0.000 0.000 0.310 60 V C -0.987 175.079 176.094 -0.048 0.000 1.090 60 V CA -0.316 61.971 62.300 -0.022 0.000 0.930 60 V CB 2.102 33.896 31.823 -0.049 0.000 1.014 60 V HN 0.709 nan 8.190 nan 0.000 0.425 61 I N 3.494 124.030 120.570 -0.056 0.000 2.722 61 I HA 0.526 4.696 4.170 -0.000 0.000 0.295 61 I C -1.786 174.280 176.117 -0.085 0.000 1.161 61 I CA -0.445 60.816 61.300 -0.066 0.000 1.032 61 I CB 2.579 40.570 38.000 -0.015 0.000 1.244 61 I HN 0.526 nan 8.210 nan 0.000 0.421 62 D N 5.597 125.938 120.400 -0.099 0.000 2.478 62 D HA 0.319 4.959 4.640 -0.000 0.000 0.240 62 D C -0.041 176.249 176.300 -0.016 0.000 1.364 62 D CA -0.352 53.628 54.000 -0.034 0.000 0.987 62 D CB 1.492 42.311 40.800 0.031 0.000 1.328 62 D HN 0.549 nan 8.370 nan 0.000 0.584 63 I N 0.870 121.433 120.570 -0.012 0.000 3.875 63 I HA 0.240 4.410 4.170 -0.000 0.000 0.329 63 I C 0.516 176.634 176.117 0.002 0.000 1.295 63 I CA -0.412 60.879 61.300 -0.014 0.000 1.129 63 I CB 0.096 38.082 38.000 -0.023 0.000 1.008 63 I HN 0.142 nan 8.210 nan 0.000 0.413 64 S N 0.398 116.110 115.700 0.021 0.000 2.584 64 S HA 0.268 4.738 4.470 -0.000 0.000 0.273 64 S C 0.735 175.350 174.600 0.025 0.000 1.311 64 S CA -0.466 57.745 58.200 0.019 0.000 1.034 64 S CB 1.506 64.719 63.200 0.021 0.000 0.939 64 S HN 0.413 nan 8.310 nan 0.000 0.513 65 E N 1.074 121.281 120.200 0.011 0.000 2.150 65 E HA -0.100 4.250 4.350 -0.000 0.000 0.193 65 E C 1.679 178.285 176.600 0.009 0.000 0.985 65 E CA 1.535 57.940 56.400 0.009 0.000 0.814 65 E CB -0.345 29.355 29.700 0.000 0.000 0.752 65 E HN 0.963 nan 8.360 nan 0.000 0.466 66 T N -1.508 113.049 114.554 0.005 0.000 3.113 66 T HA 0.089 4.439 4.350 -0.000 0.000 0.256 66 T C 0.637 175.329 174.700 -0.013 0.000 1.131 66 T CA -0.098 61.997 62.100 -0.008 0.000 1.074 66 T CB -0.083 68.776 68.868 -0.014 0.000 0.944 66 T HN 0.097 nan 8.240 nan 0.000 0.516 67 R N 1.515 122.031 120.500 0.028 0.000 3.641 67 R HA -0.120 4.220 4.340 -0.000 0.000 0.286 67 R C -0.761 175.525 176.300 -0.024 0.000 1.153 67 R CA 0.976 57.117 56.100 0.068 0.000 0.775 67 R CB -2.277 28.033 30.300 0.017 0.000 1.215 67 R HN 0.733 nan 8.270 nan 0.000 0.474 68 D N -0.936 119.471 120.400 0.011 0.000 2.760 68 D HA 0.034 4.674 4.640 -0.000 0.000 0.314 68 D C -0.083 176.234 176.300 0.028 0.000 1.464 68 D CA -0.355 53.640 54.000 -0.008 0.000 0.797 68 D CB 0.296 41.066 40.800 -0.049 0.000 1.149 68 D HN 0.360 nan 8.370 nan 0.000 0.455 69 Q N 1.464 121.302 119.800 0.065 0.000 2.656 69 Q HA 0.267 4.607 4.340 -0.000 0.000 0.389 69 Q C -2.359 173.670 176.000 0.048 0.000 0.883 69 Q CA -1.420 54.404 55.803 0.034 0.000 1.056 69 Q CB 1.812 30.557 28.738 0.011 0.000 1.391 69 Q HN 0.247 nan 8.270 nan 0.000 0.399 73 L N 5.668 126.979 121.223 0.146 0.000 2.388 73 L HA 0.648 4.987 4.340 -0.000 0.000 0.267 73 L C -0.713 176.212 176.870 0.091 0.000 0.995 73 L CA -0.205 54.719 54.840 0.139 0.000 0.864 73 L CB 1.617 43.749 42.059 0.123 0.000 1.216 73 L HN 0.477 nan 8.230 nan 0.000 0.430 74 I N 3.521 124.147 120.570 0.093 0.000 2.377 74 I HA 0.309 4.479 4.170 -0.000 0.000 0.293 74 I C 0.038 176.181 176.117 0.045 0.000 0.987 74 I CA -0.615 60.724 61.300 0.064 0.000 1.185 74 I CB 1.397 39.438 38.000 0.067 0.000 1.341 74 I HN 0.615 nan 8.210 nan 0.000 0.455 75 N N 3.579 122.298 118.700 0.033 0.000 2.714 75 N HA -0.129 4.611 4.740 -0.000 0.000 0.252 75 N C -2.378 173.132 175.510 -0.000 0.000 1.014 75 N CA 0.275 53.336 53.050 0.018 0.000 0.735 75 N CB -1.457 37.040 38.487 0.017 0.000 0.924 75 N HN 0.388 nan 8.380 nan 0.000 0.540 76 P HA 0.134 nan 4.420 nan 0.000 0.271 76 P C -0.106 177.169 177.300 -0.041 0.000 1.216 76 P CA 0.534 63.616 63.100 -0.030 0.000 0.776 76 P CB 1.084 32.783 31.700 -0.002 0.000 0.881 77 E N 2.225 122.379 120.200 -0.078 0.000 2.272 77 E HA 0.396 4.746 4.350 -0.000 0.000 0.269 77 E C -0.822 175.711 176.600 -0.111 0.000 0.877 77 E CA -0.879 55.477 56.400 -0.073 0.000 0.755 77 E CB 1.508 31.171 29.700 -0.062 0.000 1.192 77 E HN 0.355 nan 8.360 nan 0.000 0.422 78 I N 5.991 126.507 120.570 -0.089 0.000 2.322 78 I HA 0.049 4.218 4.170 -0.000 0.000 0.292 78 I C 0.970 177.033 176.117 -0.091 0.000 1.060 78 I CA -0.374 60.862 61.300 -0.107 0.000 1.309 78 I CB 0.696 38.651 38.000 -0.075 0.000 1.415 78 I HN 0.650 nan 8.210 nan 0.000 0.492 79 I N 4.439 124.943 120.570 -0.109 0.000 2.584 79 I HA 0.068 4.238 4.170 -0.000 0.000 0.255 79 I C 0.958 177.035 176.117 -0.066 0.000 1.145 79 I CA 1.129 62.379 61.300 -0.083 0.000 1.462 79 I CB -0.717 37.227 38.000 -0.093 0.000 1.102 79 I HN 0.620 nan 8.210 nan 0.000 0.433 80 E N 0.383 120.539 120.200 -0.073 0.000 2.352 80 E HA 0.369 4.719 4.350 -0.000 0.000 0.280 80 E C -1.142 175.426 176.600 -0.054 0.000 0.930 80 E CA -0.613 55.755 56.400 -0.054 0.000 0.765 80 E CB 1.996 31.667 29.700 -0.048 0.000 1.219 80 E HN -0.025 nan 8.360 nan 0.000 0.434 81 K N 2.756 123.134 120.400 -0.037 0.000 2.259 81 K HA 0.607 4.927 4.320 -0.000 0.000 0.252 81 K C -0.815 175.772 176.600 -0.021 0.000 0.936 81 K CA -0.842 55.427 56.287 -0.029 0.000 0.810 81 K CB 2.122 34.610 32.500 -0.020 0.000 1.143 81 K HN 0.346 nan 8.250 nan 0.000 0.427 82 R N 0.548 121.037 120.500 -0.018 0.000 2.628 82 R HA 0.559 4.899 4.340 -0.000 0.000 0.288 82 R C -0.360 175.934 176.300 -0.009 0.000 0.980 82 R CA -0.514 55.578 56.100 -0.012 0.000 0.891 82 R CB 2.055 32.348 30.300 -0.011 0.000 1.188 82 R HN 0.877 nan 8.270 nan 0.000 0.450 83 G N 1.690 110.487 108.800 -0.006 0.000 2.750 83 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.228 83 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.228 83 G C -0.952 173.945 174.900 -0.005 0.000 1.367 83 G CA -0.598 44.499 45.100 -0.005 0.000 0.871 83 G HN 0.566 nan 8.290 nan 0.000 0.560 84 E N -0.246 119.951 120.200 -0.005 0.000 2.314 84 E HA 0.614 4.964 4.350 -0.000 0.000 0.272 84 E C -0.935 175.659 176.600 -0.009 0.000 0.884 84 E CA -0.758 55.638 56.400 -0.006 0.000 0.753 84 E CB 2.470 32.168 29.700 -0.002 0.000 1.213 84 E HN 0.580 nan 8.360 nan 0.000 0.432 85 D N 0.010 120.401 120.400 -0.015 0.000 2.665 85 D HA 0.691 5.331 4.640 -0.000 0.000 0.287 85 D C -1.490 174.793 176.300 -0.029 0.000 1.266 85 D CA -0.313 53.676 54.000 -0.019 0.000 0.830 85 D CB 2.168 42.957 40.800 -0.019 0.000 1.356 85 D HN 0.554 nan 8.370 nan 0.000 0.437 86 G N -0.087 108.695 108.800 -0.031 0.000 2.633 86 G HA2 0.555 4.515 3.960 -0.000 0.000 0.299 86 G HA3 0.555 4.515 3.960 -0.000 0.000 0.299 86 G C -1.157 173.719 174.900 -0.041 0.000 1.501 86 G CA -0.401 44.672 45.100 -0.044 0.000 0.887 86 G HN 0.681 nan 8.290 nan 0.000 0.561 87 I N -2.224 118.313 120.570 -0.055 0.000 3.322 87 I HA 0.804 4.973 4.170 -0.000 0.000 0.313 87 I C -0.213 175.863 176.117 -0.067 0.000 1.129 87 I CA -1.378 59.889 61.300 -0.054 0.000 0.963 87 I CB 2.334 40.298 38.000 -0.060 0.000 1.273 87 I HN 0.557 nan 8.210 nan 0.000 0.473 88 E N 1.551 121.712 120.200 -0.065 0.000 2.324 88 E HA 0.185 4.535 4.350 -0.000 0.000 0.271 88 E C -0.971 175.541 176.600 -0.148 0.000 1.028 88 E CA -0.096 56.256 56.400 -0.079 0.000 0.890 88 E CB 0.701 30.369 29.700 -0.054 0.000 1.004 88 E HN 0.578 nan 8.360 nan 0.000 0.431 89 E N 2.220 122.279 120.200 -0.235 0.000 2.244 89 E HA 0.570 4.920 4.350 -0.000 0.000 0.266 89 E C -0.427 175.802 176.600 -0.618 0.000 0.914 89 E CA -1.040 55.106 56.400 -0.424 0.000 0.794 89 E CB 2.052 31.461 29.700 -0.486 0.000 1.210 89 E HN 0.612 nan 8.360 nan 0.000 0.414 90 G N -0.137 108.320 108.800 -0.572 0.000 2.816 90 G HA2 0.591 4.551 3.960 -0.000 0.000 0.288 90 G HA3 0.591 4.551 3.960 -0.000 0.000 0.288 90 G C -1.514 173.166 174.900 -0.367 0.000 1.334 90 G CA -0.473 44.369 45.100 -0.431 0.000 0.978 90 G HN 0.574 nan 8.290 nan 0.000 0.493 91 C N 0.333 119.617 119.300 -0.026 0.000 2.989 91 C HA 0.388 4.848 4.460 -0.000 0.000 0.397 91 C C 1.396 176.498 174.990 0.186 0.000 1.022 91 C CA -0.611 58.521 59.018 0.190 0.000 1.232 91 C CB 0.070 28.131 27.740 0.535 0.000 1.638 91 C HN 0.744 nan 8.230 nan 0.000 0.534 92 L N 3.075 124.377 121.223 0.132 0.000 2.191 92 L HA -0.046 4.294 4.340 -0.000 0.000 0.212 92 L C 2.258 179.204 176.870 0.126 0.000 1.103 92 L CA 1.557 56.455 54.840 0.096 0.000 0.769 92 L CB -0.118 41.970 42.059 0.047 0.000 0.908 92 L HN 0.802 nan 8.230 nan 0.000 0.438 93 S N -1.106 114.700 115.700 0.176 0.000 2.607 93 S HA 0.054 4.524 4.470 -0.000 0.000 0.224 93 S C 0.655 175.395 174.600 0.234 0.000 0.969 93 S CA 0.224 58.537 58.200 0.188 0.000 0.927 93 S CB 0.224 63.541 63.200 0.196 0.000 0.772 93 S HN 0.131 nan 8.310 nan 0.000 0.533 94 V N 2.977 123.047 119.914 0.259 0.000 2.384 94 V HA 0.281 4.401 4.120 -0.000 0.000 0.257 94 V C -2.854 173.374 176.094 0.224 0.000 0.969 94 V CA -2.067 60.385 62.300 0.252 0.000 0.910 94 V CB 0.433 32.398 31.823 0.237 0.000 1.150 94 V HN 0.024 nan 8.190 nan 0.000 0.481 95 P HA 0.264 nan 4.420 nan 0.000 0.268 95 P C 1.198 178.572 177.300 0.123 0.000 1.204 95 P CA 1.432 64.608 63.100 0.127 0.000 0.768 95 P CB 0.994 32.752 31.700 0.097 0.000 0.842 96 G N 1.356 110.220 108.800 0.106 0.000 2.205 96 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.261 96 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.261 96 G C 0.289 175.257 174.900 0.115 0.000 0.980 96 G CA 0.113 45.270 45.100 0.094 0.000 0.632 96 G HN 0.900 nan 8.290 nan 0.000 0.533 97 A N 0.496 123.417 122.820 0.168 0.000 2.292 97 A HA 0.862 5.181 4.320 -0.000 0.000 0.319 97 A C 0.311 178.059 177.584 0.273 0.000 1.206 97 A CA -0.437 51.729 52.037 0.215 0.000 0.835 97 A CB 0.835 19.976 19.000 0.235 0.000 1.164 97 A HN 0.424 nan 8.150 nan 0.000 0.505 98 R N 0.814 121.435 120.500 0.202 0.000 2.673 98 R HA 0.818 5.157 4.340 -0.000 0.000 0.281 98 R C -1.019 175.383 176.300 0.170 0.000 0.991 98 R CA -0.477 55.701 56.100 0.130 0.000 0.896 98 R CB 2.162 32.480 30.300 0.030 0.000 1.201 98 R HN 1.093 nan 8.270 nan 0.000 0.457 99 A N 1.831 124.753 122.820 0.170 0.000 2.605 99 A HA 0.386 4.706 4.320 -0.000 0.000 0.294 99 A C -1.471 176.162 177.584 0.082 0.000 1.062 99 A CA -0.790 51.345 52.037 0.164 0.000 0.682 99 A CB 1.468 20.621 19.000 0.255 0.000 1.278 99 A HN 0.565 nan 8.150 nan 0.000 0.410 100 L N 1.721 122.975 121.223 0.051 0.000 2.499 100 L HA 0.505 4.844 4.340 -0.000 0.000 0.273 100 L C -0.614 176.273 176.870 0.027 0.000 1.195 100 L CA 0.723 55.572 54.840 0.016 0.000 0.882 100 L CB 0.417 42.486 42.059 0.016 0.000 1.133 100 L HN 0.466 nan 8.230 nan 0.000 0.483 101 V N 7.286 127.182 119.914 -0.031 0.000 2.531 101 V HA 0.495 4.615 4.120 -0.000 0.000 0.301 101 V C -2.187 173.825 176.094 -0.136 0.000 1.034 101 V CA -1.318 60.921 62.300 -0.102 0.000 0.865 101 V CB 1.745 33.442 31.823 -0.210 0.000 0.995 101 V HN 0.783 nan 8.190 nan 0.000 0.424 102 P HA 0.477 nan 4.420 nan 0.000 0.276 102 P C -0.845 176.382 177.300 -0.121 0.000 1.230 102 P CA -0.345 62.713 63.100 -0.070 0.000 0.776 102 P CB 1.211 32.916 31.700 0.007 0.000 0.888 103 R N 0.910 121.364 120.500 -0.077 0.000 2.795 103 R HA 0.657 4.997 4.340 -0.000 0.000 0.268 103 R C -0.630 175.651 176.300 -0.032 0.000 1.041 103 R CA -1.072 54.985 56.100 -0.072 0.000 0.927 103 R CB 1.526 31.775 30.300 -0.085 0.000 1.235 103 R HN 0.532 nan 8.270 nan 0.000 0.463 104 A N 0.423 123.230 122.820 -0.023 0.000 2.407 104 A HA 0.480 4.800 4.320 -0.000 0.000 0.248 104 A C 1.101 178.675 177.584 -0.016 0.000 1.082 104 A CA 0.569 52.597 52.037 -0.015 0.000 0.785 104 A CB 0.408 19.400 19.000 -0.013 0.000 1.020 104 A HN 0.806 nan 8.150 nan 0.000 0.489 105 A N 1.515 124.328 122.820 -0.012 0.000 1.897 105 A HA 0.129 4.448 4.320 -0.000 0.000 0.215 105 A C 0.795 178.376 177.584 -0.004 0.000 1.181 105 A CA 1.345 53.377 52.037 -0.009 0.000 0.620 105 A CB -0.174 18.822 19.000 -0.006 0.000 0.821 105 A HN 0.846 nan 8.150 nan 0.000 0.443 106 E N -1.334 118.863 120.200 -0.007 0.000 2.343 106 E HA 0.530 4.880 4.350 -0.000 0.000 0.270 106 E C -1.420 175.169 176.600 -0.019 0.000 0.895 106 E CA -0.750 55.647 56.400 -0.005 0.000 0.767 106 E CB 2.590 32.288 29.700 -0.004 0.000 1.248 106 E HN 0.298 nan 8.360 nan 0.000 0.440 107 V N -1.601 118.296 119.914 -0.029 0.000 3.049 107 V HA 0.683 4.803 4.120 -0.000 0.000 0.309 107 V C -0.652 175.372 176.094 -0.117 0.000 1.148 107 V CA -0.714 61.545 62.300 -0.068 0.000 0.990 107 V CB 1.980 33.759 31.823 -0.073 0.000 1.039 107 V HN 0.622 nan 8.190 nan 0.000 0.430 108 T N 2.720 117.180 114.554 -0.156 0.000 2.779 108 T HA 0.746 5.096 4.350 -0.000 0.000 0.280 108 T C -0.521 173.984 174.700 -0.325 0.000 0.987 108 T CA -0.372 61.589 62.100 -0.231 0.000 0.966 108 T CB 1.446 70.228 68.868 -0.144 0.000 0.933 108 T HN 0.789 nan 8.240 nan 0.000 0.442 109 V N 3.567 123.131 119.914 -0.583 0.000 2.656 109 V HA 0.597 4.717 4.120 -0.000 0.000 0.307 109 V C -0.184 175.560 176.094 -0.584 0.000 1.051 109 V CA -0.972 60.944 62.300 -0.640 0.000 0.893 109 V CB 2.169 33.377 31.823 -1.025 0.000 0.999 109 V HN 0.716 nan 8.190 nan 0.000 0.426 110 K N 2.508 122.696 120.400 -0.354 0.000 2.324 110 K HA 0.904 5.224 4.320 -0.000 0.000 0.253 110 K C -0.871 175.589 176.600 -0.234 0.000 0.932 110 K CA -0.276 55.855 56.287 -0.260 0.000 0.799 110 K CB 2.124 34.535 32.500 -0.148 0.000 1.154 110 K HN 1.009 nan 8.250 nan 0.000 0.425 111 A N 3.370 126.036 122.820 -0.257 0.000 2.566 111 A HA 0.458 4.778 4.320 -0.000 0.000 0.290 111 A C -1.853 175.715 177.584 -0.027 0.000 1.071 111 A CA -0.859 51.081 52.037 -0.162 0.000 0.658 111 A CB 0.793 19.683 19.000 -0.182 0.000 1.285 111 A HN 0.590 nan 8.150 nan 0.000 0.427 112 L N 1.586 122.867 121.223 0.097 0.000 2.325 112 L HA 0.463 4.803 4.340 -0.000 0.000 0.279 112 L C 0.105 177.167 176.870 0.319 0.000 1.054 112 L CA -0.952 54.008 54.840 0.199 0.000 0.804 112 L CB 1.317 43.445 42.059 0.115 0.000 1.200 112 L HN 0.973 nan 8.230 nan 0.000 0.436 113 D N 1.327 121.931 120.400 0.339 0.000 2.478 113 D HA 0.051 4.690 4.640 -0.000 0.000 0.269 113 D C 0.921 177.280 176.300 0.099 0.000 1.232 113 D CA -0.539 53.585 54.000 0.208 0.000 1.059 113 D CB 0.569 41.344 40.800 -0.041 0.000 1.104 113 D HN 0.393 nan 8.370 nan 0.000 0.566 114 R N -0.891 119.637 120.500 0.047 0.000 2.241 114 R HA -0.060 4.280 4.340 -0.000 0.000 0.224 114 R C 0.278 176.593 176.300 0.025 0.000 1.101 114 R CA 0.834 56.954 56.100 0.033 0.000 0.995 114 R CB -0.130 30.180 30.300 0.017 0.000 0.870 114 R HN 0.391 nan 8.270 nan 0.000 0.463 115 N N -0.773 117.939 118.700 0.019 0.000 2.230 115 N HA 0.079 4.819 4.740 -0.000 0.000 0.202 115 N C 0.600 176.127 175.510 0.027 0.000 1.119 115 N CA 0.839 53.898 53.050 0.014 0.000 0.851 115 N CB 1.436 39.922 38.487 -0.001 0.000 0.990 115 N HN 0.356 nan 8.380 nan 0.000 0.497 116 G N 1.246 110.074 108.800 0.047 0.000 2.143 116 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.249 116 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.249 116 G C 0.090 175.030 174.900 0.066 0.000 0.981 116 G CA 0.171 45.304 45.100 0.055 0.000 0.665 116 G HN 0.436 nan 8.290 nan 0.000 0.528 117 Q N 0.967 120.810 119.800 0.072 0.000 2.295 117 Q HA 0.547 4.887 4.340 -0.000 0.000 0.259 117 Q C 0.338 176.441 176.000 0.170 0.000 0.976 117 Q CA -0.192 55.661 55.803 0.084 0.000 0.923 117 Q CB 0.560 29.320 28.738 0.037 0.000 1.185 117 Q HN 0.522 nan 8.270 nan 0.000 0.410 118 E N 3.347 123.638 120.200 0.151 0.000 2.373 118 E HA 0.272 4.621 4.350 -0.000 0.000 0.267 118 E C -1.181 175.585 176.600 0.277 0.000 1.032 118 E CA -0.267 56.242 56.400 0.181 0.000 0.889 118 E CB 0.365 30.122 29.700 0.094 0.000 0.984 118 E HN 0.625 nan 8.360 nan 0.000 0.425 119 Y N 0.682 121.024 120.300 0.069 0.000 2.655 119 Y HA 0.452 5.002 4.550 -0.000 0.000 0.336 119 Y C -1.385 174.584 175.900 0.115 0.000 1.154 119 Y CA -1.206 56.950 58.100 0.093 0.000 1.055 119 Y CB 1.046 39.574 38.460 0.113 0.000 1.295 119 Y HN 0.482 nan 8.280 nan 0.000 0.465 120 Q N 1.896 121.815 119.800 0.199 0.000 2.389 120 Q HA 0.718 5.058 4.340 -0.000 0.000 0.277 120 Q C -2.061 174.061 176.000 0.202 0.000 1.082 120 Q CA -0.902 54.915 55.803 0.022 0.000 0.810 120 Q CB 2.805 31.535 28.738 -0.013 0.000 1.374 120 Q HN 0.802 nan 8.270 nan 0.000 0.422 121 F N -0.625 119.310 119.950 -0.025 0.000 2.686 121 F HA 0.630 5.157 4.527 -0.000 0.000 0.311 121 F C -1.563 174.236 175.800 -0.002 0.000 1.128 121 F CA -1.098 56.916 58.000 0.024 0.000 0.946 121 F CB 1.268 40.316 39.000 0.080 0.000 1.336 121 F HN 0.287 nan 8.300 nan 0.000 0.457 122 D N 1.299 121.797 120.400 0.165 0.000 2.198 122 D HA 0.714 5.354 4.640 -0.000 0.000 0.247 122 D C -0.924 175.515 176.300 0.232 0.000 1.010 122 D CA -0.134 53.914 54.000 0.080 0.000 0.880 122 D CB 1.970 42.804 40.800 0.057 0.000 1.209 122 D HN 0.976 nan 8.370 nan 0.000 0.451 123 A N 1.519 124.427 122.820 0.146 0.000 2.486 123 A HA 0.649 4.969 4.320 -0.000 0.000 0.300 123 A C -1.186 176.447 177.584 0.082 0.000 1.048 123 A CA -0.751 51.390 52.037 0.174 0.000 0.696 123 A CB 1.631 20.797 19.000 0.277 0.000 1.278 123 A HN 0.559 nan 8.150 nan 0.000 0.405 124 D N 0.276 120.715 120.400 0.066 0.000 2.758 124 D HA 0.624 5.264 4.640 -0.000 0.000 0.279 124 D C -0.107 176.209 176.300 0.027 0.000 1.111 124 D CA 0.179 54.199 54.000 0.035 0.000 1.109 124 D CB 0.219 41.034 40.800 0.025 0.000 1.428 124 D HN 0.371 nan 8.370 nan 0.000 0.586 125 D N -1.492 118.915 120.400 0.011 0.000 3.452 125 D HA -0.255 4.385 4.640 -0.000 0.000 0.164 125 D C 1.168 177.467 176.300 -0.003 0.000 1.074 125 D CA 1.542 55.543 54.000 0.002 0.000 1.069 125 D CB -1.034 39.768 40.800 0.003 0.000 0.527 125 D HN 0.426 nan 8.370 nan 0.000 0.558 126 L N 0.162 121.381 121.223 -0.008 0.000 2.093 126 L HA 0.035 4.375 4.340 -0.000 0.000 0.208 126 L C 2.321 179.185 176.870 -0.009 0.000 1.085 126 L CA 1.620 56.447 54.840 -0.020 0.000 0.755 126 L CB -0.627 41.415 42.059 -0.028 0.000 0.904 126 L HN 0.501 nan 8.230 nan 0.000 0.435 127 L N 0.084 121.314 121.223 0.013 0.000 2.046 127 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 127 L C 2.536 179.443 176.870 0.062 0.000 1.077 127 L CA 2.056 56.919 54.840 0.039 0.000 0.747 127 L CB -1.188 40.905 42.059 0.057 0.000 0.896 127 L HN 0.282 nan 8.230 nan 0.000 0.432 128 A N -0.198 122.655 122.820 0.055 0.000 1.908 128 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 128 A C 2.177 179.774 177.584 0.023 0.000 1.181 128 A CA 2.050 54.114 52.037 0.045 0.000 0.627 128 A CB -0.764 18.252 19.000 0.027 0.000 0.818 128 A HN 0.458 nan 8.150 nan 0.000 0.445 129 I N -0.652 119.920 120.570 0.003 0.000 2.202 129 I HA -0.221 3.949 4.170 -0.000 0.000 0.242 129 I C 2.792 178.911 176.117 0.004 0.000 1.091 129 I CA 1.289 62.580 61.300 -0.015 0.000 1.368 129 I CB -1.645 36.328 38.000 -0.045 0.000 1.058 129 I HN 0.553 nan 8.210 nan 0.000 0.410 130 C N 0.741 120.037 119.300 -0.007 0.000 2.429 130 C HA -0.105 4.355 4.460 -0.000 0.000 0.277 130 C C 3.006 178.036 174.990 0.067 0.000 1.262 130 C CA 0.732 59.746 59.018 -0.006 0.000 1.733 130 C CB -0.870 26.849 27.740 -0.035 0.000 2.010 130 C HN 0.331 nan 8.230 nan 0.000 0.483 131 V N 0.631 120.589 119.914 0.074 0.000 2.287 131 V HA -0.289 3.830 4.120 -0.000 0.000 0.248 131 V C 2.566 178.706 176.094 0.076 0.000 1.053 131 V CA 2.506 64.861 62.300 0.091 0.000 1.027 131 V CB -0.856 31.031 31.823 0.107 0.000 0.646 131 V HN 0.629 nan 8.190 nan 0.000 0.447 132 Q N -1.109 118.723 119.800 0.054 0.000 2.079 132 Q HA -0.243 4.097 4.340 -0.000 0.000 0.200 132 Q C 2.174 178.199 176.000 0.043 0.000 0.974 132 Q CA 2.018 57.840 55.803 0.032 0.000 0.840 132 Q CB -0.291 28.448 28.738 0.002 0.000 0.898 132 Q HN 0.841 nan 8.270 nan 0.000 0.430 133 H N 0.668 119.712 119.070 -0.043 0.000 2.290 133 H HA -0.130 4.426 4.556 -0.000 0.000 0.298 133 H C 1.878 177.191 175.328 -0.026 0.000 1.087 133 H CA 1.673 57.682 56.048 -0.065 0.000 1.291 133 H CB 0.358 30.076 29.762 -0.074 0.000 1.369 133 H HN 0.097 nan 8.280 nan 0.000 0.492 134 E N 0.618 120.980 120.200 0.270 0.000 2.072 134 E HA -0.124 4.225 4.350 -0.000 0.000 0.191 134 E C 2.547 179.250 176.600 0.172 0.000 0.985 134 E CA 0.809 57.380 56.400 0.284 0.000 0.801 134 E CB -0.224 29.605 29.700 0.215 0.000 0.750 134 E HN 0.567 nan 8.360 nan 0.000 0.452 135 L N 1.015 122.297 121.223 0.099 0.000 2.201 135 L HA -0.170 4.170 4.340 -0.000 0.000 0.212 135 L C 1.928 178.825 176.870 0.046 0.000 1.105 135 L CA 0.986 55.867 54.840 0.067 0.000 0.775 135 L CB -0.520 41.562 42.059 0.039 0.000 0.913 135 L HN 0.020 nan 8.230 nan 0.000 0.440 136 D N -0.589 119.809 120.400 -0.003 0.000 2.123 136 D HA -0.195 4.445 4.640 -0.000 0.000 0.196 136 D C 2.172 178.449 176.300 -0.038 0.000 0.992 136 D CA 1.126 55.097 54.000 -0.047 0.000 0.833 136 D CB -0.103 40.623 40.800 -0.123 0.000 0.954 136 D HN 0.282 nan 8.370 nan 0.000 0.455 137 H N -0.070 118.999 119.070 -0.001 0.000 2.387 137 H HA -0.046 4.510 4.556 -0.000 0.000 0.299 137 H C 2.221 177.576 175.328 0.044 0.000 1.099 137 H CA 0.736 56.797 56.048 0.022 0.000 1.315 137 H CB -0.226 29.565 29.762 0.048 0.000 1.380 137 H HN 0.227 nan 8.280 nan 0.000 0.513 138 L N -0.202 121.126 121.223 0.175 0.000 2.291 138 L HA -0.016 4.324 4.340 -0.000 0.000 0.214 138 L C 2.201 179.122 176.870 0.085 0.000 1.120 138 L CA 0.668 55.581 54.840 0.122 0.000 0.799 138 L CB -0.179 41.935 42.059 0.093 0.000 0.925 138 L HN 0.127 nan 8.230 nan 0.000 0.446 139 A N -0.302 122.556 122.820 0.063 0.000 2.337 139 A HA 0.406 4.726 4.320 -0.000 0.000 0.227 139 A C 1.612 179.213 177.584 0.029 0.000 1.259 139 A CA 0.487 52.545 52.037 0.035 0.000 0.870 139 A CB -0.389 18.620 19.000 0.017 0.000 0.927 139 A HN 0.454 nan 8.150 nan 0.000 0.497 140 G N -0.296 108.538 108.800 0.056 0.000 2.160 140 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.251 140 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.251 140 G C 0.133 175.047 174.900 0.023 0.000 1.008 140 G CA 0.836 45.966 45.100 0.051 0.000 0.724 140 G HN 0.771 nan 8.290 nan 0.000 0.514 141 K N -0.333 120.064 120.400 -0.006 0.000 2.207 141 K HA 0.813 5.133 4.320 -0.000 0.000 0.255 141 K C 0.028 176.544 176.600 -0.140 0.000 0.941 141 K CA -0.965 55.283 56.287 -0.065 0.000 0.825 141 K CB 0.876 33.341 32.500 -0.059 0.000 1.119 141 K HN 0.151 nan 8.250 nan 0.000 0.430 142 L N 4.739 125.868 121.223 -0.157 0.000 2.341 142 L HA 0.409 4.749 4.340 -0.000 0.000 0.267 142 L C 0.869 177.654 176.870 -0.142 0.000 1.009 142 L CA -0.942 53.764 54.840 -0.224 0.000 0.819 142 L CB 1.407 43.308 42.059 -0.263 0.000 1.323 142 L HN 0.811 nan 8.230 nan 0.000 0.425 143 F N 1.299 121.125 119.950 -0.207 0.000 2.333 143 F HA -0.102 4.425 4.527 -0.000 0.000 0.300 143 F C 1.752 177.579 175.800 0.044 0.000 1.083 143 F CA 1.074 59.054 58.000 -0.032 0.000 1.395 143 F CB -0.716 38.238 39.000 -0.076 0.000 1.056 143 F HN 0.227 nan 8.300 nan 0.000 0.529 144 V N -1.430 117.928 119.914 -0.926 0.000 2.759 144 V HA -0.195 3.925 4.120 -0.000 0.000 0.256 144 V C 1.626 177.501 176.094 -0.366 0.000 1.080 144 V CA 1.905 63.741 62.300 -0.774 0.000 1.101 144 V CB -1.019 30.216 31.823 -0.979 0.000 0.698 144 V HN 0.218 nan 8.190 nan 0.000 0.477 145 D N 0.169 120.391 120.400 -0.297 0.000 2.263 145 D HA -0.136 4.504 4.640 -0.000 0.000 0.208 145 D C 1.742 177.869 176.300 -0.287 0.000 0.971 145 D CA 1.619 55.455 54.000 -0.275 0.000 0.867 145 D CB -0.364 40.235 40.800 -0.334 0.000 0.929 145 D HN 0.706 nan 8.370 nan 0.000 0.492 146 Y N -0.279 119.951 120.300 -0.117 0.000 2.511 146 Y HA 0.072 4.621 4.550 -0.000 0.000 0.279 146 Y C 0.774 176.645 175.900 -0.048 0.000 1.157 146 Y CA -0.439 57.628 58.100 -0.055 0.000 1.300 146 Y CB 0.269 38.722 38.460 -0.011 0.000 1.052 146 Y HN -0.122 nan 8.280 nan 0.000 0.529 147 L N -0.429 120.815 121.223 0.035 0.000 2.431 147 L HA 0.234 4.574 4.340 -0.000 0.000 0.260 147 L C 0.829 177.695 176.870 -0.007 0.000 1.098 147 L CA -1.046 53.803 54.840 0.016 0.000 0.800 147 L CB 0.674 42.716 42.059 -0.028 0.000 1.210 147 L HN 0.034 nan 8.230 nan 0.000 0.465 148 S N 0.714 116.416 115.700 0.004 0.000 2.573 148 S HA 0.156 4.626 4.470 -0.000 0.000 0.277 148 S C -1.882 172.715 174.600 -0.006 0.000 1.346 148 S CA -0.636 57.564 58.200 -0.000 0.000 1.034 148 S CB 0.309 63.514 63.200 0.008 0.000 0.879 148 S HN 0.500 nan 8.310 nan 0.000 0.528 149 P HA -0.034 nan 4.420 nan 0.000 0.216 149 P C 1.471 178.775 177.300 0.008 0.000 1.153 149 P CA 0.990 64.090 63.100 -0.001 0.000 0.848 149 P CB -0.052 31.646 31.700 -0.003 0.000 0.787 150 L N -0.650 120.577 121.223 0.007 0.000 2.093 150 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 150 L C 2.585 179.465 176.870 0.016 0.000 1.085 150 L CA 1.473 56.320 54.840 0.011 0.000 0.755 150 L CB -0.596 41.469 42.059 0.009 0.000 0.904 150 L HN -0.043 nan 8.230 nan 0.000 0.435 151 K N 0.486 120.895 120.400 0.015 0.000 2.031 151 K HA -0.212 4.108 4.320 -0.000 0.000 0.205 151 K C 2.354 178.965 176.600 0.019 0.000 1.049 151 K CA 1.189 57.486 56.287 0.018 0.000 0.939 151 K CB -0.009 32.501 32.500 0.017 0.000 0.717 151 K HN 0.083 nan 8.250 nan 0.000 0.438 152 R N 0.414 120.919 120.500 0.009 0.000 2.092 152 R HA -0.104 4.236 4.340 -0.000 0.000 0.231 152 R C 1.634 177.998 176.300 0.107 0.000 1.119 152 R CA 1.756 57.868 56.100 0.021 0.000 0.970 152 R CB -0.184 30.108 30.300 -0.015 0.000 0.864 152 R HN 0.231 nan 8.270 nan 0.000 0.440 153 N N 0.814 119.555 118.700 0.068 0.000 2.166 153 N HA -0.188 4.552 4.740 -0.000 0.000 0.186 153 N C 1.715 177.251 175.510 0.045 0.000 1.019 153 N CA 1.212 54.295 53.050 0.055 0.000 0.856 153 N CB -0.358 38.143 38.487 0.024 0.000 0.993 153 N HN 0.327 nan 8.380 nan 0.000 0.426 154 R N 0.941 121.466 120.500 0.041 0.000 2.073 154 R HA 0.027 4.367 4.340 -0.000 0.000 0.234 154 R C 2.152 178.483 176.300 0.052 0.000 1.134 154 R CA 0.950 57.071 56.100 0.035 0.000 0.952 154 R CB -0.314 30.004 30.300 0.031 0.000 0.850 154 R HN 0.125 nan 8.270 nan 0.000 0.433 155 I N 1.233 121.852 120.570 0.081 0.000 2.194 155 I HA -0.339 3.831 4.170 -0.000 0.000 0.246 155 I C 2.708 178.914 176.117 0.149 0.000 1.093 155 I CA 1.579 62.951 61.300 0.119 0.000 1.355 155 I CB -0.344 37.734 38.000 0.130 0.000 1.046 155 I HN 0.300 nan 8.210 nan 0.000 0.413 156 K N 1.151 121.654 120.400 0.171 0.000 2.009 156 K HA -0.241 4.079 4.320 -0.000 0.000 0.210 156 K C 1.970 178.515 176.600 -0.091 0.000 1.049 156 K CA 1.927 58.185 56.287 -0.048 0.000 0.929 156 K CB -0.061 32.354 32.500 -0.142 0.000 0.714 156 K HN 0.337 nan 8.250 nan 0.000 0.440 157 E N 0.377 120.550 120.200 -0.044 0.000 2.110 157 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 157 E C 2.041 178.618 176.600 -0.038 0.000 0.988 157 E CA 1.267 57.637 56.400 -0.051 0.000 0.804 157 E CB 0.103 29.784 29.700 -0.032 0.000 0.745 157 E HN 0.267 nan 8.360 nan 0.000 0.458 158 K N 0.204 120.600 120.400 -0.007 0.000 2.057 158 K HA -0.135 4.184 4.320 -0.000 0.000 0.207 158 K C 1.980 178.580 176.600 0.000 0.000 1.049 158 K CA 0.823 57.113 56.287 0.005 0.000 0.931 158 K CB -0.075 32.443 32.500 0.030 0.000 0.714 158 K HN 0.063 nan 8.250 nan 0.000 0.440 159 L N 1.781 123.006 121.223 0.003 0.000 2.109 159 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 159 L C 2.039 178.880 176.870 -0.049 0.000 1.086 159 L CA 1.587 56.426 54.840 -0.001 0.000 0.760 159 L CB -0.774 41.304 42.059 0.032 0.000 0.910 159 L HN 0.182 nan 8.230 nan 0.000 0.437 160 E N -0.414 119.731 120.200 -0.092 0.000 2.085 160 E HA -0.268 4.082 4.350 -0.000 0.000 0.194 160 E C 2.147 178.681 176.600 -0.111 0.000 0.994 160 E CA 1.241 57.573 56.400 -0.113 0.000 0.801 160 E CB -0.094 29.526 29.700 -0.133 0.000 0.743 160 E HN 0.376 nan 8.360 nan 0.000 0.453 161 K N 0.664 121.008 120.400 -0.094 0.000 2.074 161 K HA -0.161 4.159 4.320 -0.000 0.000 0.209 161 K C 2.052 178.600 176.600 -0.087 0.000 1.048 161 K CA 1.220 57.445 56.287 -0.103 0.000 0.926 161 K CB -0.141 32.326 32.500 -0.055 0.000 0.713 161 K HN 0.108 nan 8.250 nan 0.000 0.444 162 I N 0.742 121.291 120.570 -0.035 0.000 2.335 162 I HA -0.287 3.882 4.170 -0.000 0.000 0.251 162 I C 1.504 177.623 176.117 0.003 0.000 1.129 162 I CA 1.395 62.698 61.300 0.005 0.000 1.402 162 I CB -0.015 37.998 38.000 0.021 0.000 1.069 162 I HN 0.096 nan 8.210 nan 0.000 0.424 163 K N 0.496 120.873 120.400 -0.038 0.000 2.399 163 K HA 0.107 4.427 4.320 -0.000 0.000 0.204 163 K C 1.644 178.189 176.600 -0.091 0.000 1.023 163 K CA -0.186 56.082 56.287 -0.032 0.000 1.127 163 K CB 0.324 32.809 32.500 -0.026 0.000 0.856 163 K HN 0.320 nan 8.250 nan 0.000 0.514 164 R N 0.061 120.433 120.500 -0.214 0.000 2.241 164 R HA -0.060 4.280 4.340 -0.000 0.000 0.224 164 R C 0.568 176.623 176.300 -0.408 0.000 1.101 164 R CA 1.308 57.185 56.100 -0.371 0.000 0.995 164 R CB -0.231 29.736 30.300 -0.555 0.000 0.870 164 R HN 0.033 nan 8.270 nan 0.000 0.463 165 F N 0.927 120.874 119.950 -0.005 0.000 2.695 165 F HA 0.302 4.829 4.527 -0.000 0.000 0.303 165 F C -0.013 175.786 175.800 -0.002 0.000 1.091 165 F CA -1.099 56.899 58.000 -0.003 0.000 1.300 165 F CB -0.199 38.800 39.000 -0.001 0.000 1.071 165 F HN -0.132 nan 8.300 nan 0.000 0.578 166 N N 2.587 121.353 118.700 0.111 0.000 2.412 166 N HA 0.137 4.877 4.740 -0.000 0.000 0.254 166 N C 0.330 175.873 175.510 0.056 0.000 1.232 166 N CA 0.629 53.721 53.050 0.071 0.000 0.880 166 N CB 0.085 38.594 38.487 0.037 0.000 1.076 166 N HN 0.420 nan 8.380 nan 0.000 0.458 167 E N 0.000 120.230 120.200 0.051 0.000 2.725 167 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 167 E CA 0.000 56.421 56.400 0.035 0.000 0.976 167 E CB 0.000 29.713 29.700 0.022 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440