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 2e76_1_B DATA FIRST_RESID 1 DATA SEQUENCE MATLKKPDLS DPKLRAKLAK GMGHNYYGEP AWPNDLLYVF PVVIMGTFAC DATA SEQUENCE IVALSVLDPA MVGEPADPFA TPLEILPEWY LYPVFQILRS VPNKLLGVLL DATA SEQUENCE MASVPLGLIL VPFIENVNKF QNPFRRPVAT TIFLFGTLVT IWLGIGATFP DATA SEQUENCE LDKTLTLGLF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.312 176.300 0.021 0.000 1.140 1 M CA 0.000 55.309 55.300 0.016 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 A N -0.106 122.725 122.820 0.019 0.000 5.554 2 A HA -0.204 4.116 4.320 0.000 0.000 0.335 2 A C 0.293 177.889 177.584 0.021 0.000 1.745 2 A CA 1.803 53.853 52.037 0.022 0.000 0.758 2 A CB -2.079 16.941 19.000 0.032 0.000 1.400 2 A HN 0.704 nan 8.150 nan 0.000 0.410 3 T N -0.866 113.705 114.554 0.029 0.000 2.916 3 T HA 0.645 4.995 4.350 0.000 0.000 0.298 3 T C -0.905 173.821 174.700 0.043 0.000 1.031 3 T CA 0.129 62.248 62.100 0.031 0.000 0.993 3 T CB 1.174 70.058 68.868 0.027 0.000 1.045 3 T HN 1.016 nan 8.240 nan 0.000 0.454 4 L N 2.558 123.809 121.223 0.047 0.000 2.415 4 L HA 0.783 5.123 4.340 0.000 0.000 0.256 4 L C -1.250 175.661 176.870 0.069 0.000 1.010 4 L CA -0.663 54.215 54.840 0.063 0.000 0.826 4 L CB 2.338 44.436 42.059 0.065 0.000 1.405 4 L HN 0.542 nan 8.230 nan 0.000 0.410 5 K N 2.237 122.693 120.400 0.093 0.000 2.588 5 K HA 0.441 4.761 4.320 0.000 0.000 0.250 5 K C -1.557 175.130 176.600 0.145 0.000 0.972 5 K CA -0.737 55.612 56.287 0.104 0.000 0.821 5 K CB 1.141 33.700 32.500 0.100 0.000 1.249 5 K HN 0.231 nan 8.250 nan 0.000 0.442 6 K N 4.267 124.730 120.400 0.106 0.000 2.205 6 K HA 0.327 4.647 4.320 0.000 0.000 0.279 6 K C -2.379 174.264 176.600 0.072 0.000 1.027 6 K CA -2.049 54.285 56.287 0.079 0.000 0.932 6 K CB 0.724 33.245 32.500 0.036 0.000 1.032 6 K HN 0.531 nan 8.250 nan 0.000 0.466 7 P HA -0.071 nan 4.420 nan 0.000 0.264 7 P C -0.437 176.855 177.300 -0.014 0.000 1.183 7 P CA 0.046 63.128 63.100 -0.030 0.000 0.763 7 P CB 0.355 31.866 31.700 -0.315 0.000 0.807 8 D N 2.892 123.307 120.400 0.025 0.000 2.524 8 D HA 0.094 4.734 4.640 0.000 0.000 0.222 8 D C 0.970 177.257 176.300 -0.021 0.000 1.142 8 D CA -0.314 53.692 54.000 0.011 0.000 0.973 8 D CB -0.601 40.224 40.800 0.042 0.000 1.025 8 D HN 0.191 nan 8.370 nan 0.000 0.519 9 L N 1.971 123.166 121.223 -0.047 0.000 2.642 9 L HA -0.091 4.249 4.340 0.000 0.000 0.236 9 L C 2.064 178.906 176.870 -0.046 0.000 1.169 9 L CA 0.810 55.612 54.840 -0.063 0.000 0.851 9 L CB -0.408 41.608 42.059 -0.073 0.000 0.968 9 L HN 0.431 nan 8.230 nan 0.000 0.453 10 S N -2.138 113.544 115.700 -0.029 0.000 2.603 10 S HA -0.072 4.398 4.470 0.000 0.000 0.220 10 S C 0.532 175.120 174.600 -0.021 0.000 0.967 10 S CA -0.171 58.016 58.200 -0.022 0.000 0.920 10 S CB -0.361 62.832 63.200 -0.011 0.000 0.773 10 S HN 0.384 nan 8.310 nan 0.000 0.529 11 D N 1.609 121.992 120.400 -0.029 0.000 2.427 11 D HA 0.417 5.057 4.640 0.000 0.000 0.226 11 D C -1.829 174.442 176.300 -0.049 0.000 1.076 11 D CA -2.546 51.438 54.000 -0.026 0.000 0.849 11 D CB 1.645 42.442 40.800 -0.004 0.000 1.052 11 D HN -0.108 nan 8.370 nan 0.000 0.515 12 P HA -0.237 nan 4.420 nan 0.000 0.219 12 P C 0.779 178.047 177.300 -0.053 0.000 1.153 12 P CA 1.588 64.665 63.100 -0.038 0.000 0.865 12 P CB 0.360 32.046 31.700 -0.022 0.000 0.788 13 K N -1.301 119.065 120.400 -0.056 0.000 2.044 13 K HA -0.008 4.312 4.320 0.000 0.000 0.204 13 K C 1.915 178.418 176.600 -0.162 0.000 1.045 13 K CA 0.601 56.847 56.287 -0.068 0.000 0.951 13 K CB -1.350 31.140 32.500 -0.018 0.000 0.738 13 K HN 0.006 nan 8.250 nan 0.000 0.443 14 L N 1.424 122.508 121.223 -0.231 0.000 2.043 14 L HA -0.190 4.150 4.340 0.000 0.000 0.212 14 L C 1.845 178.555 176.870 -0.266 0.000 1.075 14 L CA 1.789 56.384 54.840 -0.407 0.000 0.752 14 L CB -0.272 41.581 42.059 -0.344 0.000 0.891 14 L HN 0.063 nan 8.230 nan 0.000 0.432 15 R N -0.191 120.211 120.500 -0.163 0.000 2.073 15 R HA -0.091 4.249 4.340 0.000 0.000 0.234 15 R C 2.204 178.438 176.300 -0.110 0.000 1.134 15 R CA 1.435 57.464 56.100 -0.119 0.000 0.952 15 R CB -0.767 29.485 30.300 -0.080 0.000 0.850 15 R HN 0.580 nan 8.270 nan 0.000 0.433 16 A N 1.269 124.029 122.820 -0.101 0.000 2.066 16 A HA -0.101 4.219 4.320 0.000 0.000 0.218 16 A C 1.852 179.390 177.584 -0.077 0.000 1.157 16 A CA 1.007 53.001 52.037 -0.072 0.000 0.670 16 A CB -0.078 18.888 19.000 -0.056 0.000 0.804 16 A HN 0.170 nan 8.150 nan 0.000 0.453 17 K N -0.250 120.077 120.400 -0.121 0.000 2.005 17 K HA 0.067 4.387 4.320 0.000 0.000 0.206 17 K C 1.855 178.388 176.600 -0.113 0.000 1.044 17 K CA 0.992 57.206 56.287 -0.121 0.000 0.942 17 K CB -0.554 31.833 32.500 -0.188 0.000 0.727 17 K HN 0.420 nan 8.250 nan 0.000 0.439 18 L N 1.329 122.451 121.223 -0.169 0.000 2.054 18 L HA -0.323 4.018 4.340 0.000 0.000 0.220 18 L C 2.665 179.492 176.870 -0.071 0.000 1.081 18 L CA 1.538 56.281 54.840 -0.162 0.000 0.780 18 L CB -0.915 41.047 42.059 -0.163 0.000 0.893 18 L HN 0.272 nan 8.230 nan 0.000 0.438 19 A N -0.655 122.125 122.820 -0.067 0.000 1.954 19 A HA -0.316 4.004 4.320 0.000 0.000 0.222 19 A C 2.402 179.976 177.584 -0.017 0.000 1.199 19 A CA 2.449 54.463 52.037 -0.038 0.000 0.657 19 A CB -0.464 18.511 19.000 -0.043 0.000 0.823 19 A HN 0.394 nan 8.150 nan 0.000 0.463 20 K N -2.904 117.489 120.400 -0.012 0.000 2.334 20 K HA 0.214 4.534 4.320 0.000 0.000 0.195 20 K C 0.763 177.379 176.600 0.028 0.000 1.045 20 K CA 0.761 57.051 56.287 0.004 0.000 1.004 20 K CB 0.402 32.902 32.500 0.001 0.000 0.837 20 K HN 0.702 nan 8.250 nan 0.000 0.510 21 G N 1.815 110.646 108.800 0.052 0.000 2.598 21 G HA2 -0.053 3.907 3.960 0.000 0.000 0.221 21 G HA3 -0.053 3.907 3.960 0.000 0.000 0.221 21 G C -0.007 175.002 174.900 0.181 0.000 1.019 21 G CA 0.078 45.237 45.100 0.099 0.000 0.912 21 G HN 0.251 nan 8.290 nan 0.000 0.574 22 M N -2.085 117.595 119.600 0.133 0.000 5.792 22 M HA 0.328 4.808 4.480 0.000 0.000 0.684 22 M C 0.693 177.004 176.300 0.018 0.000 2.450 22 M CA 0.269 55.690 55.300 0.201 0.000 0.241 22 M CB -0.115 32.577 32.600 0.153 0.000 1.440 22 M HN 0.474 nan 8.290 nan 0.000 0.727 23 G N -0.060 108.592 108.800 -0.247 0.000 3.279 23 G HA2 0.065 4.025 3.960 0.000 0.000 0.230 23 G HA3 0.065 4.025 3.960 0.000 0.000 0.230 23 G C 0.745 175.653 174.900 0.014 0.000 1.230 23 G CA 0.027 45.007 45.100 -0.200 0.000 0.891 23 G HN 0.665 nan 8.290 nan 0.000 0.518 24 H N 0.847 120.015 119.070 0.164 0.000 2.518 24 H HA -0.091 4.465 4.556 0.000 0.000 0.289 24 H C 1.496 176.710 175.328 -0.190 0.000 1.051 24 H CA 1.352 57.425 56.048 0.042 0.000 1.280 24 H CB 0.152 29.931 29.762 0.029 0.000 1.380 24 H HN 0.721 nan 8.280 nan 0.000 0.566 25 N N -1.335 117.435 118.700 0.116 0.000 2.376 25 N HA 0.002 4.742 4.740 0.000 0.000 0.249 25 N C 0.175 175.700 175.510 0.025 0.000 1.140 25 N CA -0.128 52.921 53.050 -0.001 0.000 0.870 25 N CB 0.177 38.669 38.487 0.009 0.000 1.124 25 N HN 0.078 nan 8.380 nan 0.000 0.505 26 Y N 0.184 120.440 120.300 -0.073 0.000 2.535 26 Y HA 0.197 4.747 4.550 0.000 0.000 0.264 26 Y C -0.070 175.894 175.900 0.106 0.000 1.087 26 Y CA -0.500 57.626 58.100 0.042 0.000 1.285 26 Y CB 0.390 38.911 38.460 0.102 0.000 1.200 26 Y HN 0.183 nan 8.280 nan 0.000 0.514 27 Y N -0.887 119.530 120.300 0.194 0.000 2.387 27 Y HA 0.809 5.359 4.550 0.000 0.000 0.336 27 Y C 0.434 176.395 175.900 0.101 0.000 1.067 27 Y CA -0.767 57.407 58.100 0.123 0.000 1.114 27 Y CB 1.390 39.910 38.460 0.099 0.000 1.208 27 Y HN 0.088 nan 8.280 nan 0.000 0.458 28 G N 2.000 110.897 108.800 0.163 0.000 2.288 28 G HA2 0.050 4.010 3.960 0.000 0.000 0.227 28 G HA3 0.050 4.010 3.960 0.000 0.000 0.227 28 G C -1.515 173.427 174.900 0.070 0.000 1.339 28 G CA -0.547 44.613 45.100 0.099 0.000 1.057 28 G HN 1.098 nan 8.290 nan 0.000 0.470 29 E N 1.705 121.935 120.200 0.049 0.000 2.331 29 E HA 0.588 4.938 4.350 0.000 0.000 0.272 29 E C -2.145 174.478 176.600 0.039 0.000 1.036 29 E CA -1.400 55.028 56.400 0.047 0.000 0.864 29 E CB 1.516 31.244 29.700 0.047 0.000 1.035 29 E HN 0.377 nan 8.360 nan 0.000 0.408 30 P HA 0.055 nan 4.420 nan 0.000 0.275 30 P C -0.371 176.956 177.300 0.045 0.000 1.227 30 P CA -0.205 62.921 63.100 0.043 0.000 0.781 30 P CB 1.683 33.415 31.700 0.053 0.000 0.906 31 A N 3.489 126.338 122.820 0.049 0.000 1.975 31 A HA -0.010 4.311 4.320 0.000 0.000 0.215 31 A C 1.049 178.695 177.584 0.104 0.000 1.170 31 A CA 0.085 52.152 52.037 0.051 0.000 0.656 31 A CB -0.684 18.332 19.000 0.025 0.000 0.821 31 A HN 0.708 nan 8.150 nan 0.000 0.449 32 W N 0.828 122.072 121.300 -0.092 0.000 2.049 32 W HA 0.170 4.830 4.660 0.000 0.000 0.356 32 W C -1.586 174.896 176.519 -0.061 0.000 1.323 32 W CA -1.115 56.166 57.345 -0.108 0.000 1.336 32 W CB 0.421 29.820 29.460 -0.102 0.000 1.176 32 W HN 0.117 nan 8.180 nan 0.000 0.623 33 P HA -0.489 nan 4.420 nan 0.000 0.256 33 P C 1.120 178.161 177.300 -0.432 0.000 0.769 33 P CA 2.856 65.416 63.100 -0.899 0.000 1.071 33 P CB -0.769 30.794 31.700 -0.229 0.000 0.817 34 N N -0.524 118.145 118.700 -0.051 0.000 1.313 34 N HA -0.302 4.438 4.740 0.000 0.000 0.108 34 N C 1.241 176.783 175.510 0.054 0.000 0.342 34 N CA 2.839 55.927 53.050 0.064 0.000 0.803 34 N CB -1.360 37.148 38.487 0.036 0.000 0.598 34 N HN 0.414 nan 8.380 nan 0.000 1.412 35 D N -0.434 119.962 120.400 -0.007 0.000 2.394 35 D HA 0.261 4.901 4.640 0.000 0.000 0.226 35 D C 2.041 178.350 176.300 0.015 0.000 0.990 35 D CA 0.110 54.144 54.000 0.056 0.000 0.902 35 D CB 0.339 41.194 40.800 0.092 0.000 1.038 35 D HN 0.194 nan 8.370 nan 0.000 0.499 36 L N -0.115 120.989 121.223 -0.200 0.000 1.972 36 L HA -0.005 4.335 4.340 0.000 0.000 0.209 36 L C 1.943 178.589 176.870 -0.373 0.000 1.125 36 L CA -0.071 54.522 54.840 -0.411 0.000 0.784 36 L CB -0.859 41.055 42.059 -0.241 0.000 0.902 36 L HN 0.013 nan 8.230 nan 0.000 0.444 37 L N -0.620 120.150 121.223 -0.755 0.000 2.272 37 L HA -0.362 3.978 4.340 0.000 0.000 0.233 37 L C 2.327 178.721 176.870 -0.794 0.000 1.125 37 L CA 2.356 56.582 54.840 -1.023 0.000 0.851 37 L CB -0.996 39.951 42.059 -1.853 0.000 0.933 37 L HN 0.278 nan 8.230 nan 0.000 0.452 38 Y N -2.830 117.380 120.300 -0.151 0.000 2.266 38 Y HA 0.042 4.592 4.550 0.000 0.000 0.294 38 Y C 2.257 178.175 175.900 0.029 0.000 1.127 38 Y CA 0.950 59.013 58.100 -0.061 0.000 1.140 38 Y CB -0.357 38.053 38.460 -0.083 0.000 1.071 38 Y HN 0.097 nan 8.280 nan 0.000 0.525 39 V N -1.401 118.632 119.914 0.199 0.000 2.992 39 V HA -0.077 4.043 4.120 0.000 0.000 0.250 39 V C 1.842 178.044 176.094 0.181 0.000 1.090 39 V CA 0.581 62.989 62.300 0.179 0.000 1.101 39 V CB -0.688 31.219 31.823 0.140 0.000 0.743 39 V HN 0.247 nan 8.190 nan 0.000 0.468 40 F N 1.709 121.659 119.950 0.000 0.000 2.039 40 F HA -0.132 4.395 4.527 0.000 0.000 0.296 40 F C 0.220 176.026 175.800 0.009 0.000 1.119 40 F CA 3.270 61.272 58.000 0.004 0.000 1.211 40 F CB -2.154 36.845 39.000 -0.003 0.000 0.956 40 F HN 0.285 nan 8.300 nan 0.000 0.496 41 P HA -0.149 nan 4.420 nan 0.000 0.215 41 P C 1.968 179.293 177.300 0.042 0.000 1.153 41 P CA 2.077 65.235 63.100 0.096 0.000 0.853 41 P CB -0.054 31.706 31.700 0.101 0.000 0.788 42 V N -0.241 119.705 119.914 0.052 0.000 2.219 42 V HA -0.268 3.852 4.120 0.000 0.000 0.248 42 V C 2.431 178.515 176.094 -0.017 0.000 1.053 42 V CA 2.306 64.622 62.300 0.026 0.000 1.009 42 V CB -1.746 30.099 31.823 0.037 0.000 0.636 42 V HN -0.040 nan 8.190 nan 0.000 0.445 43 V N -0.104 119.765 119.914 -0.075 0.000 2.252 43 V HA -0.317 3.803 4.120 0.000 0.000 0.249 43 V C 2.240 178.273 176.094 -0.101 0.000 1.056 43 V CA 2.486 64.713 62.300 -0.121 0.000 1.022 43 V CB -0.709 30.968 31.823 -0.244 0.000 0.641 43 V HN 0.403 nan 8.190 nan 0.000 0.445 44 I N -0.897 119.595 120.570 -0.130 0.000 2.069 44 I HA -0.360 3.810 4.170 0.000 0.000 0.237 44 I C 2.607 178.738 176.117 0.025 0.000 1.053 44 I CA 2.275 63.540 61.300 -0.059 0.000 1.311 44 I CB -0.312 37.658 38.000 -0.050 0.000 1.030 44 I HN 0.219 nan 8.210 nan 0.000 0.398 45 M N -0.093 119.525 119.600 0.030 0.000 2.143 45 M HA -0.243 4.237 4.480 0.000 0.000 0.258 45 M C 2.154 178.523 176.300 0.115 0.000 1.071 45 M CA 2.192 57.542 55.300 0.083 0.000 1.088 45 M CB -0.743 31.892 32.600 0.058 0.000 1.360 45 M HN 0.486 nan 8.290 nan 0.000 0.404 46 G N -1.414 107.421 108.800 0.059 0.000 2.394 46 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 46 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 46 G C 1.374 176.304 174.900 0.051 0.000 1.165 46 G CA 1.279 46.405 45.100 0.044 0.000 0.784 46 G HN 0.375 nan 8.290 nan 0.000 0.535 47 T N 0.822 115.409 114.554 0.055 0.000 2.708 47 T HA -0.116 4.234 4.350 0.000 0.000 0.266 47 T C 1.905 176.666 174.700 0.102 0.000 1.037 47 T CA 1.136 63.269 62.100 0.055 0.000 1.146 47 T CB -0.292 68.603 68.868 0.045 0.000 0.865 47 T HN 0.174 nan 8.240 nan 0.000 0.435 48 F N 2.276 122.216 119.950 -0.016 0.000 2.026 48 F HA -0.041 4.486 4.527 0.000 0.000 0.296 48 F C 2.547 178.344 175.800 -0.005 0.000 1.133 48 F CA 1.051 59.047 58.000 -0.007 0.000 1.188 48 F CB -1.209 37.789 39.000 -0.003 0.000 0.968 48 F HN 0.166 nan 8.300 nan 0.000 0.476 49 A N -0.096 122.750 122.820 0.043 0.000 1.916 49 A HA -0.404 3.916 4.320 0.000 0.000 0.224 49 A C 2.409 179.925 177.584 -0.113 0.000 1.366 49 A CA 2.659 54.662 52.037 -0.057 0.000 0.692 49 A CB -1.815 17.197 19.000 0.019 0.000 0.841 49 A HN 0.637 nan 8.150 nan 0.000 0.480 50 C N -1.207 118.052 119.300 -0.068 0.000 2.411 50 C HA -0.061 4.399 4.460 0.000 0.000 0.279 50 C C 2.507 177.434 174.990 -0.105 0.000 1.288 50 C CA 0.968 59.943 59.018 -0.071 0.000 1.764 50 C CB -1.339 26.376 27.740 -0.042 0.000 1.974 50 C HN 0.625 nan 8.230 nan 0.000 0.498 51 I N -0.206 120.274 120.570 -0.150 0.000 2.584 51 I HA -0.089 4.081 4.170 0.000 0.000 0.255 51 I C 2.283 178.274 176.117 -0.211 0.000 1.145 51 I CA 1.004 62.214 61.300 -0.151 0.000 1.462 51 I CB -0.043 37.873 38.000 -0.141 0.000 1.102 51 I HN 0.161 nan 8.210 nan 0.000 0.433 52 V N 0.916 120.633 119.914 -0.328 0.000 2.239 52 V HA -0.213 3.907 4.120 0.000 0.000 0.242 52 V C 2.665 178.658 176.094 -0.170 0.000 1.038 52 V CA 1.744 63.854 62.300 -0.317 0.000 1.002 52 V CB -0.986 30.581 31.823 -0.427 0.000 0.641 52 V HN 0.459 nan 8.190 nan 0.000 0.449 53 A N 0.054 122.789 122.820 -0.142 0.000 1.882 53 A HA -0.321 3.999 4.320 0.000 0.000 0.220 53 A C 2.236 179.776 177.584 -0.073 0.000 1.253 53 A CA 2.669 54.654 52.037 -0.087 0.000 0.664 53 A CB -1.047 17.910 19.000 -0.070 0.000 0.838 53 A HN 0.477 nan 8.150 nan 0.000 0.460 54 L N -0.946 120.231 121.223 -0.076 0.000 2.021 54 L HA -0.261 4.079 4.340 0.000 0.000 0.215 54 L C 2.962 179.799 176.870 -0.055 0.000 1.074 54 L CA 1.907 56.712 54.840 -0.060 0.000 0.760 54 L CB -0.470 41.555 42.059 -0.057 0.000 0.889 54 L HN 0.469 nan 8.230 nan 0.000 0.433 55 S N -1.015 114.645 115.700 -0.067 0.000 2.368 55 S HA -0.129 4.341 4.470 0.000 0.000 0.224 55 S C 1.907 176.480 174.600 -0.045 0.000 1.029 55 S CA 1.141 59.308 58.200 -0.056 0.000 0.988 55 S CB -0.022 63.134 63.200 -0.074 0.000 0.838 55 S HN 0.187 nan 8.310 nan 0.000 0.462 56 V N 2.430 122.313 119.914 -0.053 0.000 2.261 56 V HA -0.154 3.966 4.120 0.000 0.000 0.246 56 V C 2.095 178.170 176.094 -0.032 0.000 1.047 56 V CA 1.649 63.925 62.300 -0.039 0.000 1.015 56 V CB -0.777 31.022 31.823 -0.040 0.000 0.642 56 V HN 0.459 nan 8.190 nan 0.000 0.446 57 L N -0.290 120.913 121.223 -0.034 0.000 2.240 57 L HA 0.138 4.478 4.340 0.000 0.000 0.211 57 L C 0.842 177.696 176.870 -0.026 0.000 1.106 57 L CA 0.955 55.778 54.840 -0.028 0.000 0.793 57 L CB -0.175 41.867 42.059 -0.029 0.000 0.927 57 L HN 0.378 nan 8.230 nan 0.000 0.446 58 D N 0.751 121.134 120.400 -0.028 0.000 2.517 58 D HA 0.212 4.852 4.640 0.000 0.000 0.263 58 D C -2.377 173.910 176.300 -0.021 0.000 1.233 58 D CA -1.790 52.196 54.000 -0.024 0.000 0.849 58 D CB 1.049 41.834 40.800 -0.026 0.000 1.261 58 D HN -0.084 nan 8.370 nan 0.000 0.516 59 P HA 0.227 nan 4.420 nan 0.000 0.272 59 P C -0.171 177.124 177.300 -0.009 0.000 1.254 59 P CA -0.534 62.558 63.100 -0.014 0.000 0.795 59 P CB 0.542 32.235 31.700 -0.013 0.000 1.022 60 A N 1.651 124.468 122.820 -0.005 0.000 2.548 60 A HA 0.128 4.448 4.320 0.000 0.000 0.247 60 A C 0.788 178.371 177.584 -0.001 0.000 1.067 60 A CA 0.062 52.099 52.037 0.000 0.000 0.757 60 A CB -0.707 18.294 19.000 0.003 0.000 0.996 60 A HN 0.551 nan 8.150 nan 0.000 0.504 61 M N 2.199 121.798 119.600 -0.001 0.000 2.163 61 M HA 0.368 4.848 4.480 0.000 0.000 0.305 61 M C -0.543 175.756 176.300 -0.001 0.000 1.166 61 M CA 0.106 55.404 55.300 -0.003 0.000 1.132 61 M CB 0.945 33.543 32.600 -0.003 0.000 1.413 61 M HN 0.419 nan 8.290 nan 0.000 0.478 62 V N 1.020 120.932 119.914 -0.003 0.000 2.656 62 V HA 0.703 4.823 4.120 0.000 0.000 0.307 62 V C 0.336 176.427 176.094 -0.005 0.000 1.051 62 V CA -0.501 61.797 62.300 -0.003 0.000 0.893 62 V CB 1.645 33.466 31.823 -0.004 0.000 0.999 62 V HN 1.028 nan 8.190 nan 0.000 0.426 63 G N 2.817 111.614 108.800 -0.005 0.000 2.990 63 G HA2 0.605 4.565 3.960 0.000 0.000 0.208 63 G HA3 0.605 4.565 3.960 0.000 0.000 0.208 63 G C -0.538 174.358 174.900 -0.007 0.000 1.334 63 G CA -0.566 44.530 45.100 -0.006 0.000 1.024 63 G HN 0.633 nan 8.290 nan 0.000 0.574 64 E N 0.078 120.274 120.200 -0.008 0.000 2.342 64 E HA 0.359 4.709 4.350 0.000 0.000 0.257 64 E C -2.092 174.502 176.600 -0.010 0.000 1.150 64 E CA -0.975 55.419 56.400 -0.009 0.000 0.926 64 E CB 0.398 30.093 29.700 -0.009 0.000 1.074 64 E HN 0.200 nan 8.360 nan 0.000 0.449 65 P HA 0.239 nan 4.420 nan 0.000 0.280 65 P C -1.490 175.800 177.300 -0.016 0.000 1.272 65 P CA -0.572 62.519 63.100 -0.014 0.000 0.819 65 P CB 0.758 32.447 31.700 -0.019 0.000 1.122 66 A N 0.791 123.603 122.820 -0.015 0.000 2.331 66 A HA 0.432 4.752 4.320 0.000 0.000 0.283 66 A C -0.457 177.117 177.584 -0.017 0.000 1.142 66 A CA -0.038 51.994 52.037 -0.009 0.000 0.812 66 A CB -0.098 18.901 19.000 -0.002 0.000 1.074 66 A HN 0.496 nan 8.150 nan 0.000 0.497 67 D N 2.644 123.039 120.400 -0.008 0.000 2.471 67 D HA 0.443 5.083 4.640 0.000 0.000 0.245 67 D C -1.952 174.369 176.300 0.035 0.000 1.116 67 D CA -1.774 52.213 54.000 -0.022 0.000 0.853 67 D CB 1.723 42.507 40.800 -0.027 0.000 1.123 67 D HN 0.119 nan 8.370 nan 0.000 0.540 68 P HA -0.058 nan 4.420 nan 0.000 0.217 68 P C 0.932 178.506 177.300 0.456 0.000 1.148 68 P CA 1.080 64.289 63.100 0.181 0.000 0.828 68 P CB 0.015 31.802 31.700 0.146 0.000 0.783 69 F N -1.777 118.174 119.950 0.001 0.000 2.732 69 F HA 0.368 4.895 4.527 0.000 0.000 0.303 69 F C 0.851 176.652 175.800 0.002 0.000 1.110 69 F CA -0.836 57.165 58.000 0.002 0.000 1.355 69 F CB 0.188 39.189 39.000 0.001 0.000 1.081 69 F HN -0.167 nan 8.300 nan 0.000 0.565 70 A N 1.083 124.008 122.820 0.174 0.000 2.328 70 A HA 0.452 4.772 4.320 0.000 0.000 0.318 70 A C -0.007 177.618 177.584 0.068 0.000 1.347 70 A CA -0.452 51.647 52.037 0.103 0.000 0.842 70 A CB 0.084 19.124 19.000 0.068 0.000 1.148 70 A HN 0.064 nan 8.150 nan 0.000 0.499 71 T N 4.821 119.408 114.554 0.056 0.000 2.834 71 T HA 0.396 4.746 4.350 0.000 0.000 0.298 71 T C -2.334 172.383 174.700 0.028 0.000 0.966 71 T CA -0.501 61.623 62.100 0.040 0.000 1.141 71 T CB 0.284 69.174 68.868 0.036 0.000 0.905 71 T HN 0.508 nan 8.240 nan 0.000 0.535 72 P HA 0.234 nan 4.420 nan 0.000 0.276 72 P C -0.345 176.961 177.300 0.009 0.000 1.253 72 P CA -0.678 62.429 63.100 0.012 0.000 0.766 72 P CB 0.109 31.811 31.700 0.003 0.000 0.845 73 L N 0.655 121.883 121.223 0.008 0.000 2.452 73 L HA 0.359 4.699 4.340 0.000 0.000 0.267 73 L C 0.603 177.471 176.870 -0.003 0.000 1.188 73 L CA -0.506 54.338 54.840 0.007 0.000 0.821 73 L CB -0.753 41.310 42.059 0.006 0.000 1.102 73 L HN 0.264 nan 8.230 nan 0.000 0.470 74 E N 0.188 120.384 120.200 -0.006 0.000 2.313 74 E HA -0.209 4.141 4.350 0.000 0.000 0.190 74 E C -0.929 175.655 176.600 -0.027 0.000 1.406 74 E CA 0.931 57.318 56.400 -0.021 0.000 0.668 74 E CB -0.853 28.829 29.700 -0.029 0.000 1.135 74 E HN 0.625 nan 8.360 nan 0.000 0.375 75 I N 2.265 122.817 120.570 -0.030 0.000 2.420 75 I HA 0.356 4.526 4.170 0.000 0.000 0.282 75 I C -1.038 174.999 176.117 -0.133 0.000 1.019 75 I CA -0.964 60.303 61.300 -0.054 0.000 1.130 75 I CB 0.303 38.285 38.000 -0.029 0.000 1.262 75 I HN 0.103 nan 8.210 nan 0.000 0.454 76 L N 9.000 130.127 121.223 -0.161 0.000 2.331 76 L HA 0.746 5.087 4.340 0.000 0.000 0.268 76 L C -1.819 174.912 176.870 -0.232 0.000 1.015 76 L CA -1.827 52.831 54.840 -0.303 0.000 0.807 76 L CB 0.423 42.376 42.059 -0.176 0.000 1.293 76 L HN 0.481 nan 8.230 nan 0.000 0.451 77 P HA 0.264 nan 4.420 nan 0.000 0.306 77 P C -0.427 176.766 177.300 -0.179 0.000 1.309 77 P CA -0.655 62.320 63.100 -0.208 0.000 0.759 77 P CB 0.674 32.235 31.700 -0.232 0.000 1.314 78 E N -0.958 119.045 120.200 -0.328 0.000 2.470 78 E HA -0.085 4.265 4.350 0.000 0.000 0.258 78 E C 1.189 177.286 176.600 -0.838 0.000 1.295 78 E CA 0.293 56.381 56.400 -0.521 0.000 1.032 78 E CB -0.075 29.152 29.700 -0.788 0.000 0.980 78 E HN 0.635 nan 8.360 nan 0.000 0.500 79 W N 1.566 122.232 121.300 -1.058 0.000 2.501 79 W HA -0.182 4.478 4.660 0.000 0.000 0.309 79 W C 2.046 177.972 176.519 -0.989 0.000 1.165 79 W CA 1.304 57.777 57.345 -1.453 0.000 1.381 79 W CB -1.245 27.717 29.460 -0.830 0.000 1.142 79 W HN 0.659 nan 8.180 nan 0.000 0.509 80 Y N 0.529 119.498 120.300 -2.220 0.000 2.348 80 Y HA -0.147 4.403 4.550 0.000 0.000 0.285 80 Y C 1.796 177.373 175.900 -0.537 0.000 1.173 80 Y CA 1.193 58.497 58.100 -1.326 0.000 1.263 80 Y CB -1.524 36.005 38.460 -1.551 0.000 0.974 80 Y HN 0.132 nan 8.280 nan 0.000 0.547 81 L N -0.472 120.328 121.223 -0.705 0.000 2.610 81 L HA -0.101 4.239 4.340 0.000 0.000 0.232 81 L C 1.652 178.521 176.870 -0.001 0.000 1.149 81 L CA 0.793 55.487 54.840 -0.243 0.000 0.872 81 L CB -0.788 41.103 42.059 -0.281 0.000 0.992 81 L HN 0.423 nan 8.230 nan 0.000 0.447 82 Y N 0.778 121.077 120.300 -0.000 0.000 2.109 82 Y HA -0.167 4.383 4.550 0.000 0.000 0.285 82 Y C 0.149 176.175 175.900 0.210 0.000 1.131 82 Y CA 0.394 58.567 58.100 0.122 0.000 1.121 82 Y CB -1.575 36.967 38.460 0.137 0.000 0.987 82 Y HN 0.198 nan 8.280 nan 0.000 0.495 83 P HA -0.246 nan 4.420 nan 0.000 0.214 83 P C 1.778 179.176 177.300 0.163 0.000 1.172 83 P CA 2.200 65.416 63.100 0.193 0.000 0.925 83 P CB -0.202 31.586 31.700 0.147 0.000 0.793 84 V N -0.779 119.225 119.914 0.151 0.000 2.282 84 V HA -0.271 3.849 4.120 0.000 0.000 0.249 84 V C 2.305 178.490 176.094 0.153 0.000 1.057 84 V CA 2.275 64.650 62.300 0.125 0.000 1.032 84 V CB -1.594 30.293 31.823 0.105 0.000 0.645 84 V HN 0.059 nan 8.190 nan 0.000 0.447 85 F N 0.992 120.977 119.950 0.059 0.000 2.216 85 F HA -0.172 4.356 4.527 0.000 0.000 0.300 85 F C 2.408 178.231 175.800 0.040 0.000 1.085 85 F CA 1.956 59.986 58.000 0.050 0.000 1.326 85 F CB -0.327 38.715 39.000 0.069 0.000 1.027 85 F HN 0.121 nan 8.300 nan 0.000 0.497 86 Q N 1.624 121.389 119.800 -0.057 0.000 1.935 86 Q HA -0.250 4.090 4.340 0.000 0.000 0.212 86 Q C 2.078 177.964 176.000 -0.190 0.000 1.008 86 Q CA 2.859 58.563 55.803 -0.165 0.000 0.868 86 Q CB -1.045 27.701 28.738 0.014 0.000 0.946 86 Q HN 0.632 nan 8.270 nan 0.000 0.418 87 I N -0.147 120.384 120.570 -0.065 0.000 2.224 87 I HA -0.427 3.743 4.170 0.000 0.000 0.223 87 I C 2.363 178.427 176.117 -0.088 0.000 0.979 87 I CA 1.761 63.033 61.300 -0.046 0.000 1.295 87 I CB -0.766 37.233 38.000 -0.001 0.000 1.002 87 I HN 0.366 nan 8.210 nan 0.000 0.381 88 L N 0.384 121.562 121.223 -0.075 0.000 2.223 88 L HA -0.356 3.984 4.340 0.000 0.000 0.230 88 L C 2.639 179.422 176.870 -0.145 0.000 1.110 88 L CA 2.656 57.444 54.840 -0.086 0.000 0.834 88 L CB -0.394 41.632 42.059 -0.055 0.000 0.915 88 L HN 0.398 nan 8.230 nan 0.000 0.450 89 R N -1.202 119.131 120.500 -0.279 0.000 2.334 89 R HA 0.093 4.433 4.340 0.000 0.000 0.216 89 R C 0.245 176.444 176.300 -0.169 0.000 0.905 89 R CA 0.747 56.685 56.100 -0.271 0.000 1.064 89 R CB 0.029 30.032 30.300 -0.495 0.000 1.046 89 R HN 0.375 nan 8.270 nan 0.000 0.508 90 S N 0.175 115.801 115.700 -0.125 0.000 2.257 90 S HA 0.415 4.885 4.470 0.000 0.000 0.191 90 S C -0.445 174.134 174.600 -0.036 0.000 1.386 90 S CA -0.657 57.504 58.200 -0.064 0.000 1.233 90 S CB 1.341 64.516 63.200 -0.041 0.000 1.138 90 S HN 0.036 nan 8.310 nan 0.000 0.483 91 V N 2.140 122.032 119.914 -0.038 0.000 4.076 91 V HA 0.211 4.331 4.120 0.000 0.000 0.361 91 V C -2.354 173.730 176.094 -0.017 0.000 1.140 91 V CA -1.006 61.281 62.300 -0.021 0.000 1.735 91 V CB 1.437 33.249 31.823 -0.019 0.000 0.688 91 V HN 0.243 nan 8.190 nan 0.000 0.487 92 P HA -0.154 nan 4.420 nan 0.000 0.222 92 P C 0.643 177.939 177.300 -0.007 0.000 1.139 92 P CA 1.207 64.300 63.100 -0.011 0.000 0.790 92 P CB -0.034 31.662 31.700 -0.006 0.000 0.757 93 N N 0.305 119.002 118.700 -0.005 0.000 2.415 93 N HA -0.021 4.719 4.740 0.000 0.000 0.250 93 N C 1.029 176.539 175.510 -0.001 0.000 1.127 93 N CA -0.060 52.989 53.050 -0.001 0.000 0.945 93 N CB 0.330 38.818 38.487 0.002 0.000 1.196 93 N HN -0.044 nan 8.380 nan 0.000 0.499 94 K N 3.153 123.553 120.400 -0.000 0.000 1.975 94 K HA -0.214 4.106 4.320 0.000 0.000 0.225 94 K C 1.787 178.390 176.600 0.005 0.000 1.050 94 K CA 1.317 57.605 56.287 0.002 0.000 0.992 94 K CB -0.420 32.082 32.500 0.004 0.000 0.738 94 K HN 0.623 nan 8.250 nan 0.000 0.446 95 L N 1.524 122.751 121.223 0.006 0.000 2.171 95 L HA -0.272 4.068 4.340 0.000 0.000 0.216 95 L C 2.364 179.239 176.870 0.009 0.000 1.084 95 L CA 1.070 55.915 54.840 0.008 0.000 0.771 95 L CB -0.176 41.887 42.059 0.008 0.000 0.890 95 L HN 0.366 nan 8.230 nan 0.000 0.437 96 L N -0.768 120.460 121.223 0.007 0.000 1.993 96 L HA -0.090 4.250 4.340 0.000 0.000 0.206 96 L C 2.466 179.342 176.870 0.010 0.000 1.074 96 L CA 1.949 56.794 54.840 0.009 0.000 0.746 96 L CB -1.418 40.646 42.059 0.008 0.000 0.896 96 L HN 0.380 nan 8.230 nan 0.000 0.435 97 G N -0.394 108.410 108.800 0.006 0.000 2.550 97 G HA2 -0.281 3.679 3.960 0.000 0.000 0.222 97 G HA3 -0.281 3.679 3.960 0.000 0.000 0.222 97 G C 1.578 176.487 174.900 0.014 0.000 1.113 97 G CA 1.316 46.420 45.100 0.006 0.000 0.748 97 G HN 0.377 nan 8.290 nan 0.000 0.585 98 V N 0.703 120.626 119.914 0.014 0.000 2.270 98 V HA -0.148 3.972 4.120 0.000 0.000 0.245 98 V C 2.893 178.997 176.094 0.018 0.000 1.043 98 V CA 1.712 64.023 62.300 0.018 0.000 1.014 98 V CB -0.633 31.200 31.823 0.017 0.000 0.645 98 V HN 0.348 nan 8.190 nan 0.000 0.447 99 L N -0.674 120.558 121.223 0.016 0.000 1.997 99 L HA -0.274 4.066 4.340 0.000 0.000 0.216 99 L C 2.429 179.311 176.870 0.019 0.000 1.074 99 L CA 1.861 56.712 54.840 0.017 0.000 0.763 99 L CB -0.691 41.378 42.059 0.016 0.000 0.890 99 L HN 0.258 nan 8.230 nan 0.000 0.434 100 L N -1.783 119.452 121.223 0.019 0.000 2.079 100 L HA -0.274 4.066 4.340 0.000 0.000 0.210 100 L C 2.501 179.385 176.870 0.024 0.000 1.081 100 L CA 1.328 56.181 54.840 0.022 0.000 0.752 100 L CB -0.299 41.771 42.059 0.019 0.000 0.896 100 L HN 0.296 nan 8.230 nan 0.000 0.433 101 M N -0.896 118.718 119.600 0.025 0.000 2.139 101 M HA -0.247 4.233 4.480 0.000 0.000 0.260 101 M C 2.436 178.750 176.300 0.023 0.000 1.078 101 M CA 2.196 57.513 55.300 0.028 0.000 1.106 101 M CB -0.357 32.262 32.600 0.031 0.000 1.275 101 M HN 0.239 nan 8.290 nan 0.000 0.425 102 A N 0.042 122.874 122.820 0.020 0.000 1.957 102 A HA -0.349 3.971 4.320 0.000 0.000 0.224 102 A C 2.064 179.657 177.584 0.015 0.000 1.287 102 A CA 3.170 55.216 52.037 0.016 0.000 0.682 102 A CB -1.777 17.233 19.000 0.015 0.000 0.833 102 A HN 0.760 nan 8.150 nan 0.000 0.482 103 S N -0.442 115.269 115.700 0.018 0.000 2.420 103 S HA -0.178 4.292 4.470 0.000 0.000 0.237 103 S C 1.689 176.300 174.600 0.018 0.000 1.023 103 S CA 1.497 59.708 58.200 0.020 0.000 0.991 103 S CB -1.010 62.205 63.200 0.025 0.000 0.792 103 S HN 0.398 nan 8.310 nan 0.000 0.488 104 V N 3.214 123.139 119.914 0.019 0.000 2.261 104 V HA -0.116 4.004 4.120 0.000 0.000 0.246 104 V C -0.231 175.869 176.094 0.010 0.000 1.047 104 V CA 1.856 64.168 62.300 0.020 0.000 1.015 104 V CB -1.873 29.964 31.823 0.023 0.000 0.642 104 V HN 0.341 nan 8.190 nan 0.000 0.446 105 P HA -0.187 nan 4.420 nan 0.000 0.208 105 P C 1.941 179.232 177.300 -0.015 0.000 1.180 105 P CA 1.710 64.804 63.100 -0.010 0.000 0.935 105 P CB -0.188 31.507 31.700 -0.007 0.000 0.785 106 L N -1.069 120.149 121.223 -0.007 0.000 1.951 106 L HA -0.200 4.140 4.340 0.000 0.000 0.222 106 L C 2.779 179.639 176.870 -0.017 0.000 1.078 106 L CA 2.273 57.108 54.840 -0.010 0.000 0.778 106 L CB -2.210 39.852 42.059 0.005 0.000 0.893 106 L HN 0.116 nan 8.230 nan 0.000 0.436 107 G N 0.142 108.942 108.800 -0.000 0.000 2.545 107 G HA2 -0.327 3.633 3.960 0.000 0.000 0.222 107 G HA3 -0.327 3.633 3.960 0.000 0.000 0.222 107 G C 1.591 176.482 174.900 -0.015 0.000 1.126 107 G CA 1.369 46.471 45.100 0.004 0.000 0.754 107 G HN 0.217 nan 8.290 nan 0.000 0.583 108 L N 0.551 121.763 121.223 -0.019 0.000 2.072 108 L HA 0.141 4.481 4.340 0.000 0.000 0.205 108 L C 2.745 179.569 176.870 -0.077 0.000 1.079 108 L CA 0.829 55.653 54.840 -0.027 0.000 0.752 108 L CB -0.275 41.777 42.059 -0.012 0.000 0.906 108 L HN 0.143 nan 8.230 nan 0.000 0.436 109 I N -0.475 120.034 120.570 -0.102 0.000 2.113 109 I HA -0.413 3.757 4.170 0.000 0.000 0.242 109 I C 2.493 178.438 176.117 -0.287 0.000 1.057 109 I CA 1.976 63.163 61.300 -0.189 0.000 1.314 109 I CB -0.947 36.957 38.000 -0.160 0.000 1.022 109 I HN 0.305 nan 8.210 nan 0.000 0.408 110 L N -0.019 121.097 121.223 -0.179 0.000 2.081 110 L HA -0.241 4.099 4.340 0.000 0.000 0.212 110 L C 2.655 179.438 176.870 -0.146 0.000 1.080 110 L CA 0.944 55.692 54.840 -0.154 0.000 0.754 110 L CB -0.715 41.337 42.059 -0.011 0.000 0.893 110 L HN 0.083 nan 8.230 nan 0.000 0.433 111 V N 0.416 120.271 119.914 -0.099 0.000 2.252 111 V HA -0.276 3.845 4.120 0.000 0.000 0.255 111 V C -0.010 176.054 176.094 -0.049 0.000 1.071 111 V CA 2.757 65.027 62.300 -0.051 0.000 1.050 111 V CB -1.931 29.867 31.823 -0.042 0.000 0.654 111 V HN 0.452 nan 8.190 nan 0.000 0.448 112 P HA -0.071 nan 4.420 nan 0.000 0.222 112 P C 1.521 178.921 177.300 0.167 0.000 1.153 112 P CA 1.140 64.230 63.100 -0.015 0.000 0.798 112 P CB -0.061 31.611 31.700 -0.046 0.000 0.796 113 F N 0.958 120.912 119.950 0.007 0.000 2.024 113 F HA -0.197 4.330 4.527 0.000 0.000 0.301 113 F C 2.612 178.418 175.800 0.010 0.000 1.256 113 F CA 0.138 58.142 58.000 0.007 0.000 1.205 113 F CB -2.151 36.855 39.000 0.009 0.000 0.943 113 F HN -0.217 nan 8.300 nan 0.000 0.529 114 I N 0.027 120.740 120.570 0.239 0.000 4.611 114 I HA -0.457 3.713 4.170 0.000 0.000 0.085 114 I C 2.216 178.391 176.117 0.098 0.000 0.664 114 I CA 1.994 63.371 61.300 0.128 0.000 0.634 114 I CB -0.870 37.188 38.000 0.098 0.000 0.542 114 I HN 0.288 nan 8.210 nan 0.000 0.218 115 E N 0.693 120.940 120.200 0.079 0.000 2.474 115 E HA -0.256 4.094 4.350 0.000 0.000 0.207 115 E C 1.343 177.981 176.600 0.064 0.000 1.087 115 E CA 0.895 57.334 56.400 0.066 0.000 0.894 115 E CB -0.541 29.185 29.700 0.044 0.000 0.827 115 E HN 0.418 nan 8.360 nan 0.000 0.575 116 N N -0.107 118.638 118.700 0.076 0.000 2.446 116 N HA -0.095 4.645 4.740 0.000 0.000 0.179 116 N C 1.946 177.471 175.510 0.025 0.000 1.054 116 N CA 0.753 53.836 53.050 0.054 0.000 0.905 116 N CB -0.043 38.492 38.487 0.079 0.000 0.973 116 N HN 0.192 nan 8.380 nan 0.000 0.448 117 V N 0.590 120.525 119.914 0.035 0.000 2.257 117 V HA -0.272 3.848 4.120 0.000 0.000 0.257 117 V C 0.948 177.043 176.094 0.002 0.000 1.077 117 V CA 1.973 64.288 62.300 0.024 0.000 1.063 117 V CB -0.579 31.268 31.823 0.041 0.000 0.664 117 V HN 0.462 nan 8.190 nan 0.000 0.450 118 N N 0.196 118.899 118.700 0.006 0.000 3.184 118 N HA 0.263 5.003 4.740 0.000 0.000 0.353 118 N C 0.302 175.718 175.510 -0.157 0.000 1.441 118 N CA -0.237 52.754 53.050 -0.099 0.000 0.723 118 N CB 1.240 39.664 38.487 -0.104 0.000 1.547 118 N HN 0.360 nan 8.380 nan 0.000 0.624 119 K N -0.136 120.015 120.400 -0.415 0.000 2.619 119 K HA 0.176 4.496 4.320 0.000 0.000 0.201 119 K C -1.273 175.098 176.600 -0.381 0.000 1.090 119 K CA -0.392 55.693 56.287 -0.338 0.000 1.063 119 K CB -0.385 31.945 32.500 -0.284 0.000 0.810 119 K HN 0.406 nan 8.250 nan 0.000 0.506 120 F N 0.757 120.718 119.950 0.019 0.000 2.432 120 F HA 0.514 5.041 4.527 0.000 0.000 0.329 120 F C 1.627 177.429 175.800 0.004 0.000 1.076 120 F CA -1.127 56.884 58.000 0.018 0.000 1.018 120 F CB 0.721 39.738 39.000 0.028 0.000 1.201 120 F HN -0.157 nan 8.300 nan 0.000 0.489 121 Q N 0.045 119.985 119.800 0.234 0.000 1.865 121 Q HA 0.021 4.361 4.340 0.000 0.000 0.268 121 Q C 0.244 176.296 176.000 0.087 0.000 0.961 121 Q CA -0.187 55.679 55.803 0.105 0.000 0.870 121 Q CB -0.271 28.503 28.738 0.060 0.000 0.929 121 Q HN 0.618 nan 8.270 nan 0.000 0.450 122 N N 1.992 120.737 118.700 0.075 0.000 1.691 122 N HA -0.145 4.595 4.740 0.000 0.000 0.344 122 N C -2.151 173.356 175.510 -0.005 0.000 1.264 122 N CA 0.051 53.126 53.050 0.041 0.000 0.780 122 N CB 0.636 39.180 38.487 0.095 0.000 1.003 122 N HN 0.091 nan 8.380 nan 0.000 0.515 123 P HA 0.065 nan 4.420 nan 0.000 0.232 123 P C 1.306 178.548 177.300 -0.098 0.000 1.170 123 P CA 0.453 63.470 63.100 -0.137 0.000 0.824 123 P CB 0.087 31.650 31.700 -0.229 0.000 0.896 124 F N 1.780 121.714 119.950 -0.026 0.000 2.067 124 F HA -0.317 4.210 4.527 0.000 0.000 0.295 124 F C 2.097 177.833 175.800 -0.107 0.000 1.142 124 F CA 1.258 59.230 58.000 -0.046 0.000 1.230 124 F CB -0.933 38.047 39.000 -0.033 0.000 0.941 124 F HN -0.197 nan 8.300 nan 0.000 0.518 125 R N 1.247 121.778 120.500 0.050 0.000 2.510 125 R HA -0.175 4.165 4.340 0.000 0.000 0.224 125 R C -0.165 175.929 176.300 -0.344 0.000 1.188 125 R CA 1.087 57.028 56.100 -0.265 0.000 1.145 125 R CB -1.117 28.870 30.300 -0.523 0.000 0.790 125 R HN 0.551 nan 8.270 nan 0.000 0.496 126 R N -3.248 117.181 120.500 -0.118 0.000 2.568 126 R HA 0.245 4.585 4.340 0.000 0.000 0.232 126 R C -2.718 173.586 176.300 0.008 0.000 1.412 126 R CA -1.371 54.699 56.100 -0.049 0.000 1.492 126 R CB 0.366 30.692 30.300 0.045 0.000 1.441 126 R HN -0.175 nan 8.270 nan 0.000 0.768 127 P HA -0.323 nan 4.420 nan 0.000 0.222 127 P C 1.385 178.711 177.300 0.044 0.000 1.157 127 P CA 1.694 64.814 63.100 0.034 0.000 0.905 127 P CB 0.330 32.044 31.700 0.023 0.000 0.792 128 V N -1.097 118.843 119.914 0.043 0.000 2.453 128 V HA -0.218 3.902 4.120 0.000 0.000 0.247 128 V C 2.290 178.425 176.094 0.068 0.000 1.048 128 V CA 1.919 64.249 62.300 0.049 0.000 1.049 128 V CB -1.677 30.172 31.823 0.043 0.000 0.672 128 V HN 0.138 nan 8.190 nan 0.000 0.457 129 A N 0.794 123.656 122.820 0.070 0.000 1.829 129 A HA -0.274 4.046 4.320 0.000 0.000 0.216 129 A C 2.426 180.089 177.584 0.132 0.000 1.207 129 A CA 2.890 54.978 52.037 0.085 0.000 0.622 129 A CB -1.488 17.535 19.000 0.038 0.000 0.846 129 A HN 0.471 nan 8.150 nan 0.000 0.447 130 T N 0.154 114.761 114.554 0.088 0.000 2.718 130 T HA -0.234 4.116 4.350 0.000 0.000 0.266 130 T C 1.849 176.664 174.700 0.193 0.000 1.033 130 T CA 2.162 64.340 62.100 0.130 0.000 1.151 130 T CB -0.987 67.897 68.868 0.027 0.000 0.853 130 T HN 0.627 nan 8.240 nan 0.000 0.466 131 T N 2.478 117.114 114.554 0.137 0.000 2.542 131 T HA -0.040 4.311 4.350 0.000 0.000 0.257 131 T C 1.916 176.729 174.700 0.188 0.000 1.111 131 T CA 1.430 63.609 62.100 0.132 0.000 1.203 131 T CB -0.552 68.356 68.868 0.066 0.000 0.866 131 T HN 0.326 nan 8.240 nan 0.000 0.399 132 I N 0.795 121.469 120.570 0.173 0.000 2.623 132 I HA -0.042 4.128 4.170 0.000 0.000 0.261 132 I C 1.814 178.111 176.117 0.300 0.000 1.204 132 I CA 0.843 62.279 61.300 0.226 0.000 1.444 132 I CB -1.114 36.987 38.000 0.168 0.000 1.094 132 I HN 0.205 nan 8.210 nan 0.000 0.451 133 F N 0.831 120.842 119.950 0.102 0.000 2.016 133 F HA -0.158 4.369 4.527 0.000 0.000 0.290 133 F C 2.309 178.154 175.800 0.075 0.000 1.166 133 F CA 1.205 59.249 58.000 0.073 0.000 1.156 133 F CB -0.272 38.750 39.000 0.037 0.000 0.995 133 F HN -0.130 nan 8.300 nan 0.000 0.477 134 L N 0.554 121.671 121.223 -0.176 0.000 2.125 134 L HA -0.357 3.983 4.340 0.000 0.000 0.234 134 L C 2.250 179.065 176.870 -0.091 0.000 1.110 134 L CA 2.221 56.957 54.840 -0.173 0.000 0.832 134 L CB -2.092 39.985 42.059 0.029 0.000 0.922 134 L HN 0.426 nan 8.230 nan 0.000 0.449 135 F N 0.134 120.024 119.950 -0.099 0.000 2.037 135 F HA -0.295 4.232 4.527 0.000 0.000 0.296 135 F C 2.304 178.032 175.800 -0.119 0.000 1.132 135 F CA 2.238 60.185 58.000 -0.087 0.000 1.211 135 F CB -1.201 37.773 39.000 -0.044 0.000 0.951 135 F HN 0.131 nan 8.300 nan 0.000 0.503 136 G N -1.512 107.164 108.800 -0.207 0.000 2.414 136 G HA2 -0.231 3.729 3.960 0.000 0.000 0.215 136 G HA3 -0.231 3.729 3.960 0.000 0.000 0.215 136 G C 1.570 176.266 174.900 -0.340 0.000 1.188 136 G CA 1.431 46.321 45.100 -0.351 0.000 0.783 136 G HN 0.431 nan 8.290 nan 0.000 0.537 137 T N 1.078 115.383 114.554 -0.415 0.000 2.755 137 T HA -0.230 4.120 4.350 0.000 0.000 0.266 137 T C 2.222 176.765 174.700 -0.263 0.000 1.041 137 T CA 1.497 63.353 62.100 -0.407 0.000 1.147 137 T CB -0.191 68.236 68.868 -0.736 0.000 0.847 137 T HN 0.114 nan 8.240 nan 0.000 0.478 138 L N 0.179 121.229 121.223 -0.288 0.000 2.084 138 L HA 0.057 4.398 4.340 0.000 0.000 0.202 138 L C 2.542 179.301 176.870 -0.185 0.000 1.074 138 L CA 0.887 55.609 54.840 -0.196 0.000 0.757 138 L CB -0.389 41.560 42.059 -0.183 0.000 0.918 138 L HN 0.060 nan 8.230 nan 0.000 0.444 139 V N -0.845 118.832 119.914 -0.396 0.000 2.546 139 V HA -0.356 3.765 4.120 0.000 0.000 0.254 139 V C 2.432 178.486 176.094 -0.067 0.000 1.076 139 V CA 2.189 64.298 62.300 -0.318 0.000 1.087 139 V CB -1.031 30.457 31.823 -0.558 0.000 0.674 139 V HN 0.511 nan 8.190 nan 0.000 0.470 140 T N -0.054 114.447 114.554 -0.087 0.000 2.643 140 T HA -0.052 4.298 4.350 0.000 0.000 0.256 140 T C 1.859 176.605 174.700 0.078 0.000 1.061 140 T CA 1.554 63.654 62.100 0.000 0.000 1.163 140 T CB -0.246 68.611 68.868 -0.018 0.000 0.865 140 T HN 0.280 nan 8.240 nan 0.000 0.407 141 I N -0.536 120.075 120.570 0.069 0.000 2.231 141 I HA -0.297 3.873 4.170 0.000 0.000 0.251 141 I C 2.174 178.382 176.117 0.151 0.000 1.076 141 I CA 1.873 63.237 61.300 0.106 0.000 1.347 141 I CB -0.468 37.583 38.000 0.084 0.000 1.038 141 I HN 0.494 nan 8.210 nan 0.000 0.429 142 W N 0.926 122.193 121.300 -0.055 0.000 2.539 142 W HA 0.030 4.690 4.660 0.000 0.000 0.281 142 W C 2.290 178.771 176.519 -0.063 0.000 1.220 142 W CA 0.274 57.578 57.345 -0.068 0.000 1.332 142 W CB -0.086 29.322 29.460 -0.088 0.000 1.095 142 W HN -0.102 nan 8.180 nan 0.000 0.571 143 L N 0.520 121.909 121.223 0.277 0.000 2.362 143 L HA -0.013 4.327 4.340 0.000 0.000 0.219 143 L C 2.462 179.377 176.870 0.076 0.000 1.134 143 L CA 1.206 56.142 54.840 0.160 0.000 0.807 143 L CB -0.990 41.152 42.059 0.139 0.000 0.927 143 L HN 0.150 nan 8.230 nan 0.000 0.447 144 G N 0.243 109.105 108.800 0.105 0.000 2.547 144 G HA2 -0.204 3.756 3.960 0.000 0.000 0.214 144 G HA3 -0.204 3.756 3.960 0.000 0.000 0.214 144 G C 1.471 176.447 174.900 0.126 0.000 1.254 144 G CA 0.615 45.827 45.100 0.187 0.000 0.817 144 G HN 0.217 nan 8.290 nan 0.000 0.551 145 I N 1.677 122.270 120.570 0.039 0.000 2.178 145 I HA -0.359 3.811 4.170 0.000 0.000 0.243 145 I C 3.038 179.045 176.117 -0.183 0.000 1.019 145 I CA 1.551 62.805 61.300 -0.076 0.000 1.294 145 I CB -0.773 37.120 38.000 -0.178 0.000 0.996 145 I HN 0.316 nan 8.210 nan 0.000 0.415 146 G N 0.173 108.758 108.800 -0.360 0.000 2.817 146 G HA2 -0.404 3.556 3.960 0.000 0.000 0.226 146 G HA3 -0.404 3.556 3.960 0.000 0.000 0.226 146 G C 1.568 176.403 174.900 -0.108 0.000 1.115 146 G CA 1.496 46.403 45.100 -0.322 0.000 0.750 146 G HN 0.631 nan 8.290 nan 0.000 0.637 147 A N -1.328 121.469 122.820 -0.038 0.000 2.147 147 A HA 0.311 4.631 4.320 0.000 0.000 0.211 147 A C 2.285 179.786 177.584 -0.139 0.000 1.160 147 A CA 1.649 53.686 52.037 0.000 0.000 0.781 147 A CB -0.325 18.853 19.000 0.296 0.000 0.842 147 A HN 0.245 nan 8.150 nan 0.000 0.475 148 T N 0.297 114.709 114.554 -0.237 0.000 2.836 148 T HA -0.098 4.252 4.350 0.000 0.000 0.268 148 T C 0.261 174.950 174.700 -0.019 0.000 1.080 148 T CA 1.105 63.101 62.100 -0.173 0.000 1.128 148 T CB -0.508 68.329 68.868 -0.052 0.000 0.839 148 T HN 0.323 nan 8.240 nan 0.000 0.507 149 F N 0.677 120.516 119.950 -0.185 0.000 2.410 149 F HA 0.468 4.995 4.527 0.000 0.000 0.324 149 F C -2.016 173.723 175.800 -0.102 0.000 1.093 149 F CA -2.451 55.462 58.000 -0.146 0.000 1.028 149 F CB 0.432 39.328 39.000 -0.172 0.000 1.309 149 F HN -0.179 nan 8.300 nan 0.000 0.499 150 P HA 0.146 nan 4.420 nan 0.000 0.283 150 P C 0.884 178.226 177.300 0.070 0.000 1.271 150 P CA -0.575 62.562 63.100 0.062 0.000 0.841 150 P CB 0.866 32.575 31.700 0.016 0.000 1.122 151 L N 1.517 122.760 121.223 0.033 0.000 2.123 151 L HA -0.236 4.104 4.340 0.000 0.000 0.217 151 L C 0.048 176.917 176.870 -0.001 0.000 1.081 151 L CA 3.162 58.008 54.840 0.011 0.000 0.772 151 L CB -0.807 41.254 42.059 0.004 0.000 0.890 151 L HN 0.561 nan 8.230 nan 0.000 0.437 152 D N -3.466 116.942 120.400 0.013 0.000 2.480 152 D HA -0.012 4.628 4.640 0.000 0.000 0.276 152 D C 0.950 177.251 176.300 0.002 0.000 1.294 152 D CA -0.171 53.828 54.000 -0.002 0.000 0.829 152 D CB -0.203 40.599 40.800 0.003 0.000 1.242 152 D HN 0.230 nan 8.370 nan 0.000 0.513 153 K N 0.747 121.172 120.400 0.041 0.000 2.504 153 K HA 0.089 4.409 4.320 0.000 0.000 0.199 153 K C 1.367 177.907 176.600 -0.100 0.000 1.028 153 K CA 0.293 56.600 56.287 0.034 0.000 1.164 153 K CB 0.173 32.762 32.500 0.148 0.000 0.877 153 K HN 0.220 nan 8.250 nan 0.000 0.508 154 T N 1.566 116.055 114.554 -0.109 0.000 2.595 154 T HA -0.140 4.210 4.350 0.000 0.000 0.264 154 T C 1.774 176.223 174.700 -0.419 0.000 1.058 154 T CA 1.430 63.383 62.100 -0.244 0.000 1.166 154 T CB 0.003 68.800 68.868 -0.119 0.000 0.863 154 T HN 0.179 nan 8.240 nan 0.000 0.415 155 L N 0.996 122.096 121.223 -0.205 0.000 2.130 155 L HA 0.181 4.522 4.340 0.000 0.000 0.200 155 L C 3.111 180.015 176.870 0.057 0.000 1.075 155 L CA 1.519 56.358 54.840 -0.002 0.000 0.768 155 L CB -1.415 40.742 42.059 0.164 0.000 0.933 155 L HN 0.401 nan 8.230 nan 0.000 0.451 156 T N -1.158 113.355 114.554 -0.067 0.000 2.969 156 T HA -0.233 4.117 4.350 0.000 0.000 0.271 156 T C 1.484 175.861 174.700 -0.537 0.000 1.127 156 T CA 0.949 62.863 62.100 -0.309 0.000 1.102 156 T CB -0.560 68.174 68.868 -0.224 0.000 0.855 156 T HN 0.210 nan 8.240 nan 0.000 0.536 157 L N -0.154 120.659 121.223 -0.683 0.000 4.269 157 L HA -0.207 4.133 4.340 0.000 0.000 0.431 157 L C 1.052 177.490 176.870 -0.721 0.000 1.139 157 L CA 1.013 55.186 54.840 -1.112 0.000 0.982 157 L CB -1.576 39.763 42.059 -1.200 0.000 1.915 157 L HN 0.878 nan 8.230 nan 0.000 1.015 158 G N -0.313 108.260 108.800 -0.380 0.000 2.256 158 G HA2 -0.230 3.730 3.960 0.000 0.000 0.272 158 G HA3 -0.230 3.730 3.960 0.000 0.000 0.272 158 G C 0.167 175.003 174.900 -0.107 0.000 1.076 158 G CA 0.161 45.206 45.100 -0.091 0.000 0.882 158 G HN 1.281 nan 8.290 nan 0.000 0.497 159 L N -2.852 118.216 121.223 -0.257 0.000 2.481 159 L HA 0.684 5.024 4.340 0.000 0.000 0.263 159 L C -0.028 176.768 176.870 -0.123 0.000 1.537 159 L CA -0.823 53.942 54.840 -0.126 0.000 0.741 159 L CB -0.267 41.773 42.059 -0.031 0.000 0.974 159 L HN 1.230 nan 8.230 nan 0.000 0.519 160 F N 0.000 119.986 119.950 0.059 0.000 2.286 160 F HA 0.000 4.527 4.527 0.000 0.000 0.279 160 F CA 0.000 58.032 58.000 0.053 0.000 1.383 160 F CB 0.000 39.032 39.000 0.054 0.000 1.145 160 F HN 0.000 nan 8.300 nan 0.000 0.574