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 2rl8_1_B DATA FIRST_RESID 4 DATA SEQUENCE KTcDLVGEKG KESEKELALL KRLTPLFQKS FESTVGQSPD MYSYVFRVcR DATA SEQUENCE EAGQHSSGAG LVQIQKSNGK ETVVGRFNET QIFQGSNWIM LIYKGGDEYD DATA SEQUENCE NHcGREQRRA VVMIScNRHT LADNFNPVSE ERGKVQDcFY LFEMDSSLAc DATA SEQUENCE S 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.620 176.600 0.034 0.000 0.988 4 K CA 0.000 56.339 56.287 0.086 0.000 0.838 4 K CB 0.000 32.613 32.500 0.189 0.000 1.064 5 T N -0.741 113.851 114.554 0.064 0.000 2.696 5 T HA 0.419 4.772 4.350 0.006 0.000 0.291 5 T C -0.588 174.174 174.700 0.104 0.000 1.095 5 T CA -0.340 61.689 62.100 -0.118 0.000 1.026 5 T CB 0.808 69.577 68.868 -0.164 0.000 1.390 5 T HN 0.608 nan 8.240 nan 0.000 0.513 6 c N 2.669 121.262 118.600 -0.012 0.000 2.611 6 c HA 0.359 4.932 4.570 0.006 0.000 0.416 6 c C 0.227 174.407 174.090 0.149 0.000 1.366 6 c CA -0.135 56.298 56.329 0.174 0.000 1.761 6 c CB -0.742 41.848 42.510 0.133 0.000 2.619 6 c HN 0.707 nan 8.230 nan 0.000 0.606 7 D N 2.518 123.010 120.400 0.153 0.000 2.344 7 D HA 0.504 5.147 4.640 0.006 0.000 0.239 7 D C -0.557 175.804 176.300 0.101 0.000 1.064 7 D CA -0.165 53.891 54.000 0.094 0.000 0.829 7 D CB 0.923 41.752 40.800 0.048 0.000 1.129 7 D HN 0.418 nan 8.370 nan 0.000 0.506 8 L N 1.982 123.260 121.223 0.091 0.000 2.399 8 L HA 0.391 4.734 4.340 0.006 0.000 0.265 8 L C 0.843 177.755 176.870 0.070 0.000 1.089 8 L CA -1.154 53.741 54.840 0.092 0.000 0.802 8 L CB 1.561 43.673 42.059 0.089 0.000 1.180 8 L HN 0.091 nan 8.230 nan 0.000 0.454 9 V N 1.529 121.484 119.914 0.069 0.000 2.763 9 V HA 0.508 4.632 4.120 0.006 0.000 0.306 9 V C 0.468 176.587 176.094 0.041 0.000 1.059 9 V CA 0.988 63.319 62.300 0.051 0.000 1.138 9 V CB 0.491 32.344 31.823 0.050 0.000 0.940 9 V HN 0.969 nan 8.190 nan 0.000 0.489 10 G N 4.362 113.181 108.800 0.032 0.000 2.784 10 G HA2 -0.115 3.848 3.960 0.006 0.000 0.686 10 G HA3 -0.115 3.848 3.960 0.006 0.000 0.686 10 G C -0.542 174.373 174.900 0.025 0.000 1.156 10 G CA -0.004 45.112 45.100 0.026 0.000 0.757 10 G HN 1.198 nan 8.290 nan 0.000 0.642 11 E N 0.600 120.811 120.200 0.020 0.000 2.409 11 E HA 0.261 4.614 4.350 0.006 0.000 0.257 11 E C 0.721 177.333 176.600 0.020 0.000 1.150 11 E CA -0.339 56.071 56.400 0.018 0.000 0.942 11 E CB 0.345 30.054 29.700 0.014 0.000 0.979 11 E HN 0.473 nan 8.360 nan 0.000 0.447 12 K N 0.860 121.272 120.400 0.019 0.000 2.491 12 K HA 0.055 4.378 4.320 0.006 0.000 0.279 12 K C 0.623 177.234 176.600 0.019 0.000 1.026 12 K CA 0.911 57.211 56.287 0.021 0.000 1.070 12 K CB 0.223 32.734 32.500 0.019 0.000 0.887 12 K HN 0.818 nan 8.250 nan 0.000 0.481 13 G N 2.566 111.378 108.800 0.021 0.000 2.213 13 G HA2 -0.218 3.746 3.960 0.006 0.000 0.236 13 G HA3 -0.218 3.746 3.960 0.006 0.000 0.236 13 G C 0.523 175.434 174.900 0.018 0.000 0.991 13 G CA -0.228 44.883 45.100 0.018 0.000 0.629 13 G HN 0.510 nan 8.290 nan 0.000 0.517 14 K N 0.971 121.383 120.400 0.019 0.000 2.478 14 K HA 0.259 4.583 4.320 0.006 0.000 0.205 14 K C 0.525 177.139 176.600 0.022 0.000 1.033 14 K CA 0.008 56.306 56.287 0.018 0.000 1.091 14 K CB 0.771 33.281 32.500 0.016 0.000 0.844 14 K HN 0.652 nan 8.250 nan 0.000 0.507 15 E N 1.126 121.342 120.200 0.027 0.000 2.319 15 E HA 0.116 4.470 4.350 0.006 0.000 0.268 15 E C -0.253 176.366 176.600 0.032 0.000 1.050 15 E CA -0.344 56.077 56.400 0.034 0.000 0.878 15 E CB 1.072 30.797 29.700 0.042 0.000 1.066 15 E HN -0.113 nan 8.360 nan 0.000 0.406 16 S N 1.489 117.211 115.700 0.037 0.000 2.537 16 S HA -0.060 4.413 4.470 0.006 0.000 0.286 16 S C 1.016 175.636 174.600 0.034 0.000 1.299 16 S CA -0.323 57.897 58.200 0.033 0.000 1.067 16 S CB 0.398 63.621 63.200 0.039 0.000 0.864 16 S HN 0.420 nan 8.310 nan 0.000 0.494 17 E N 4.505 124.721 120.200 0.026 0.000 2.110 17 E HA -0.103 4.251 4.350 0.006 0.000 0.193 17 E C 1.743 178.359 176.600 0.026 0.000 0.988 17 E CA 1.188 57.602 56.400 0.024 0.000 0.804 17 E CB -0.074 29.636 29.700 0.016 0.000 0.745 17 E HN 0.711 nan 8.360 nan 0.000 0.458 18 K N 0.668 121.084 120.400 0.027 0.000 2.057 18 K HA -0.111 4.213 4.320 0.006 0.000 0.206 18 K C 2.123 178.750 176.600 0.045 0.000 1.050 18 K CA 0.981 57.285 56.287 0.029 0.000 0.935 18 K CB -0.020 32.497 32.500 0.028 0.000 0.715 18 K HN 0.147 nan 8.250 nan 0.000 0.439 19 E N 0.818 121.054 120.200 0.060 0.000 2.106 19 E HA -0.149 4.205 4.350 0.006 0.000 0.192 19 E C 2.124 178.769 176.600 0.075 0.000 0.984 19 E CA 0.774 57.222 56.400 0.080 0.000 0.806 19 E CB -0.049 29.707 29.700 0.093 0.000 0.750 19 E HN 0.231 nan 8.360 nan 0.000 0.458 20 L N 0.601 121.861 121.223 0.062 0.000 2.046 20 L HA -0.194 4.150 4.340 0.006 0.000 0.208 20 L C 2.596 179.498 176.870 0.054 0.000 1.077 20 L CA 1.113 55.990 54.840 0.061 0.000 0.747 20 L CB -0.444 41.644 42.059 0.048 0.000 0.896 20 L HN 0.131 nan 8.230 nan 0.000 0.432 21 A N -0.247 122.596 122.820 0.038 0.000 1.930 21 A HA -0.190 4.134 4.320 0.006 0.000 0.217 21 A C 2.288 179.886 177.584 0.024 0.000 1.175 21 A CA 1.375 53.426 52.037 0.024 0.000 0.627 21 A CB -0.648 18.360 19.000 0.012 0.000 0.815 21 A HN 0.404 nan 8.150 nan 0.000 0.443 22 L N -0.924 120.319 121.223 0.033 0.000 2.093 22 L HA -0.117 4.227 4.340 0.006 0.000 0.208 22 L C 2.382 179.286 176.870 0.057 0.000 1.085 22 L CA 1.388 56.247 54.840 0.031 0.000 0.755 22 L CB -0.198 41.884 42.059 0.038 0.000 0.904 22 L HN 0.419 nan 8.230 nan 0.000 0.435 23 L N 0.408 121.687 121.223 0.093 0.000 2.042 23 L HA -0.267 4.076 4.340 0.006 0.000 0.210 23 L C 2.493 179.447 176.870 0.139 0.000 1.076 23 L CA 1.988 56.923 54.840 0.159 0.000 0.749 23 L CB -0.716 41.444 42.059 0.167 0.000 0.893 23 L HN 0.234 nan 8.230 nan 0.000 0.432 24 K N -0.648 119.793 120.400 0.069 0.000 2.097 24 K HA -0.227 4.097 4.320 0.006 0.000 0.205 24 K C 2.427 178.989 176.600 -0.063 0.000 1.050 24 K CA 1.360 57.654 56.287 0.011 0.000 0.938 24 K CB -0.192 32.314 32.500 0.010 0.000 0.718 24 K HN 0.312 nan 8.250 nan 0.000 0.442 25 R N 0.632 121.107 120.500 -0.042 0.000 2.120 25 R HA -0.063 4.280 4.340 0.006 0.000 0.234 25 R C 1.844 178.078 176.300 -0.109 0.000 1.123 25 R CA 1.091 57.151 56.100 -0.067 0.000 0.975 25 R CB -0.101 30.175 30.300 -0.040 0.000 0.866 25 R HN 0.239 nan 8.270 nan 0.000 0.446 26 L N 0.290 121.454 121.223 -0.099 0.000 2.599 26 L HA 0.005 4.348 4.340 0.006 0.000 0.230 26 L C 1.773 178.333 176.870 -0.518 0.000 1.141 26 L CA 0.365 55.128 54.840 -0.129 0.000 0.877 26 L CB -0.163 41.949 42.059 0.088 0.000 1.009 26 L HN 0.206 nan 8.230 nan 0.000 0.447 27 T N 0.881 114.960 114.554 -0.792 0.000 2.680 27 T HA -0.143 4.210 4.350 0.006 0.000 0.268 27 T C -0.413 173.761 174.700 -0.876 0.000 1.033 27 T CA 1.703 62.975 62.100 -1.380 0.000 1.152 27 T CB -1.144 67.329 68.868 -0.657 0.000 0.859 27 T HN 0.351 nan 8.240 nan 0.000 0.452 28 P HA 0.017 nan 4.420 nan 0.000 0.223 28 P C 1.237 178.450 177.300 -0.145 0.000 1.144 28 P CA 0.885 63.850 63.100 -0.225 0.000 0.783 28 P CB -0.262 31.356 31.700 -0.136 0.000 0.771 29 L N -2.660 118.477 121.223 -0.143 0.000 2.446 29 L HA 0.043 4.386 4.340 0.006 0.000 0.219 29 L C 2.380 179.337 176.870 0.145 0.000 1.116 29 L CA 0.277 55.146 54.840 0.049 0.000 0.844 29 L CB -0.789 41.345 42.059 0.125 0.000 0.970 29 L HN -0.169 nan 8.230 nan 0.000 0.457 30 F N 1.671 121.576 119.950 -0.075 0.000 2.120 30 F HA -0.296 4.235 4.527 0.005 0.000 0.300 30 F C 2.737 178.442 175.800 -0.158 0.000 1.095 30 F CA 1.429 59.353 58.000 -0.127 0.000 1.249 30 F CB -1.218 37.714 39.000 -0.112 0.000 0.995 30 F HN 0.365 nan 8.300 nan 0.000 0.480 31 Q N 0.685 120.522 119.800 0.062 0.000 2.436 31 Q HA -0.064 4.280 4.340 0.006 0.000 0.209 31 Q C 0.339 176.262 176.000 -0.128 0.000 0.965 31 Q CA 0.697 56.476 55.803 -0.040 0.000 0.910 31 Q CB -0.209 28.505 28.738 -0.040 0.000 0.980 31 Q HN 0.290 nan 8.270 nan 0.000 0.491 32 K N 0.810 121.108 120.400 -0.170 0.000 2.098 32 K HA 0.423 4.746 4.320 0.006 0.000 0.244 32 K C -0.684 175.572 176.600 -0.575 0.000 1.014 32 K CA -0.348 55.711 56.287 -0.380 0.000 0.917 32 K CB 1.574 33.820 32.500 -0.424 0.000 1.072 32 K HN -0.046 nan 8.250 nan 0.000 0.477 33 S N 0.745 115.939 115.700 -0.845 0.000 2.540 33 S HA 0.680 5.153 4.470 0.006 0.000 0.275 33 S C -1.776 172.206 174.600 -1.030 0.000 1.123 33 S CA -0.787 56.970 58.200 -0.739 0.000 0.907 33 S CB 0.462 63.438 63.200 -0.375 0.000 1.081 33 S HN 0.387 nan 8.310 nan 0.000 0.476 34 F N 2.076 121.883 119.950 -0.237 0.000 2.565 34 F HA 0.700 5.230 4.527 0.005 0.000 0.313 34 F C 0.194 175.880 175.800 -0.191 0.000 1.091 34 F CA -0.638 57.227 58.000 -0.225 0.000 0.915 34 F CB 1.879 40.627 39.000 -0.420 0.000 1.208 34 F HN 0.454 nan 8.300 nan 0.000 0.453 35 E N 1.277 121.632 120.200 0.257 0.000 2.356 35 E HA 0.600 4.954 4.350 0.006 0.000 0.275 35 E C -1.790 175.129 176.600 0.530 0.000 0.904 35 E CA -0.440 56.171 56.400 0.351 0.000 0.757 35 E CB 2.470 32.282 29.700 0.187 0.000 1.232 35 E HN 0.570 nan 8.360 nan 0.000 0.442 36 S N 1.719 117.746 115.700 0.546 0.000 2.562 36 S HA 0.457 4.930 4.470 0.006 0.000 0.274 36 S C -1.531 173.287 174.600 0.363 0.000 1.160 36 S CA -0.439 58.006 58.200 0.408 0.000 0.933 36 S CB 1.259 64.659 63.200 0.334 0.000 1.100 36 S HN 0.357 nan 8.310 nan 0.000 0.468 37 T N 4.133 118.835 114.554 0.246 0.000 2.767 37 T HA 0.699 5.053 4.350 0.006 0.000 0.284 37 T C -0.129 174.682 174.700 0.185 0.000 0.973 37 T CA -0.405 61.818 62.100 0.205 0.000 0.996 37 T CB 1.009 69.955 68.868 0.130 0.000 0.927 37 T HN 1.082 nan 8.240 nan 0.000 0.456 38 V N -0.095 119.948 119.914 0.216 0.000 3.181 38 V HA 1.066 5.189 4.120 0.006 0.000 0.308 38 V C 0.089 176.256 176.094 0.122 0.000 1.214 38 V CA -0.359 62.045 62.300 0.174 0.000 1.053 38 V CB 1.153 33.110 31.823 0.224 0.000 1.069 38 V HN 1.346 nan 8.190 nan 0.000 0.441 39 G N 1.131 109.972 108.800 0.068 0.000 2.746 39 G HA2 0.006 3.969 3.960 0.006 0.000 0.685 39 G HA3 0.006 3.969 3.960 0.006 0.000 0.685 39 G C -1.031 173.838 174.900 -0.051 0.000 1.350 39 G CA -0.104 44.995 45.100 -0.002 0.000 0.837 39 G HN 1.191 nan 8.290 nan 0.000 0.564 40 Q N -0.201 119.555 119.800 -0.074 0.000 2.342 40 Q HA 0.632 4.976 4.340 0.006 0.000 0.267 40 Q C 0.246 176.185 176.000 -0.102 0.000 1.038 40 Q CA -0.697 55.066 55.803 -0.068 0.000 0.832 40 Q CB 1.895 30.610 28.738 -0.039 0.000 1.323 40 Q HN 0.690 nan 8.270 nan 0.000 0.448 41 S N 3.012 118.661 115.700 -0.085 0.000 2.563 41 S HA 0.024 4.498 4.470 0.006 0.000 0.284 41 S C -1.521 173.039 174.600 -0.067 0.000 1.331 41 S CA -0.595 57.553 58.200 -0.087 0.000 1.047 41 S CB 0.159 63.326 63.200 -0.055 0.000 0.859 41 S HN 0.554 nan 8.310 nan 0.000 0.514 42 P HA 0.192 nan 4.420 nan 0.000 0.255 42 P C -0.647 176.570 177.300 -0.137 0.000 1.427 42 P CA 0.178 63.235 63.100 -0.073 0.000 0.863 42 P CB 0.102 31.783 31.700 -0.032 0.000 1.444 43 D N 0.209 120.479 120.400 -0.217 0.000 2.772 43 D HA 0.147 4.791 4.640 0.006 0.000 0.272 43 D C 0.157 175.978 176.300 -0.798 0.000 1.314 43 D CA -0.117 53.608 54.000 -0.458 0.000 0.835 43 D CB 0.389 41.051 40.800 -0.230 0.000 1.080 43 D HN 0.263 nan 8.370 nan 0.000 0.482 44 M N 1.147 120.419 119.600 -0.547 0.000 2.146 44 M HA 0.248 4.732 4.480 0.006 0.000 0.357 44 M C -1.507 174.526 176.300 -0.444 0.000 1.261 44 M CA -0.157 54.903 55.300 -0.399 0.000 1.106 44 M CB 0.575 33.076 32.600 -0.165 0.000 1.612 44 M HN -0.150 nan 8.290 nan 0.000 0.470 45 Y N 1.701 121.987 120.300 -0.024 0.000 2.536 45 Y HA 0.499 5.053 4.550 0.006 0.000 0.347 45 Y C -0.130 175.694 175.900 -0.127 0.000 1.000 45 Y CA -1.129 56.883 58.100 -0.146 0.000 1.051 45 Y CB 2.087 40.330 38.460 -0.362 0.000 1.259 45 Y HN 0.582 nan 8.280 nan 0.000 0.468 46 S N 1.803 117.514 115.700 0.019 0.000 2.474 46 S HA 0.547 5.021 4.470 0.006 0.000 0.321 46 S C -1.679 172.924 174.600 0.006 0.000 1.080 46 S CA -0.445 57.797 58.200 0.071 0.000 1.106 46 S CB -0.154 63.092 63.200 0.076 0.000 0.984 46 S HN 0.465 nan 8.310 nan 0.000 0.464 47 Y N 3.302 123.778 120.300 0.293 0.000 2.326 47 Y HA 0.528 5.081 4.550 0.005 0.000 0.337 47 Y C 0.131 176.214 175.900 0.305 0.000 1.023 47 Y CA -0.614 57.676 58.100 0.318 0.000 1.143 47 Y CB 1.485 40.243 38.460 0.497 0.000 1.183 47 Y HN 0.367 nan 8.280 nan 0.000 0.485 48 V N 5.427 125.516 119.914 0.293 0.000 2.487 48 V HA 0.374 4.498 4.120 0.006 0.000 0.298 48 V C -1.023 175.133 176.094 0.104 0.000 1.028 48 V CA -0.985 61.399 62.300 0.140 0.000 0.860 48 V CB 1.492 33.354 31.823 0.064 0.000 0.991 48 V HN 0.541 nan 8.190 nan 0.000 0.427 49 F N 5.609 125.402 119.950 -0.260 0.000 2.540 49 F HA 0.824 5.354 4.527 0.005 0.000 0.317 49 F C -0.319 175.439 175.800 -0.070 0.000 1.104 49 F CA -0.847 57.001 58.000 -0.254 0.000 0.913 49 F CB 1.662 40.256 39.000 -0.676 0.000 1.170 49 F HN 0.407 nan 8.300 nan 0.000 0.450 50 R N 3.810 123.975 120.500 -0.558 0.000 2.740 50 R HA 0.627 4.971 4.340 0.006 0.000 0.273 50 R C -1.830 174.089 176.300 -0.635 0.000 0.998 50 R CA -1.266 54.469 56.100 -0.608 0.000 0.900 50 R CB 2.481 32.577 30.300 -0.340 0.000 1.223 50 R HN 0.465 nan 8.270 nan 0.000 0.466 51 V N 1.971 121.613 119.914 -0.454 0.000 2.348 51 V HA 0.066 4.190 4.120 0.006 0.000 0.270 51 V C 0.493 176.405 176.094 -0.304 0.000 1.037 51 V CA -0.414 61.788 62.300 -0.164 0.000 0.872 51 V CB 0.803 32.662 31.823 0.060 0.000 1.002 51 V HN 1.057 nan 8.190 nan 0.000 0.464 52 c N 4.587 122.972 118.600 -0.359 0.000 4.358 52 c HA -0.130 4.444 4.570 0.006 0.000 0.287 52 c C 0.838 174.140 174.090 -1.312 0.000 1.414 52 c CA 0.445 56.272 56.329 -0.836 0.000 1.949 52 c CB -2.561 39.302 42.510 -1.078 0.000 1.274 52 c HN 0.888 nan 8.230 nan 0.000 0.793 53 R N -0.146 119.634 120.500 -1.200 0.000 2.774 53 R HA 0.528 4.872 4.340 0.006 0.000 0.272 53 R C -0.397 175.512 176.300 -0.652 0.000 1.000 53 R CA -0.803 54.721 56.100 -0.959 0.000 0.906 53 R CB 0.739 30.744 30.300 -0.492 0.000 1.227 53 R HN 0.312 nan 8.270 nan 0.000 0.468 54 E N 0.908 120.954 120.200 -0.257 0.000 2.415 54 E HA 0.140 4.493 4.350 0.006 0.000 0.260 54 E C 0.182 176.750 176.600 -0.053 0.000 1.016 54 E CA 0.418 56.837 56.400 0.031 0.000 0.924 54 E CB 0.841 30.579 29.700 0.064 0.000 0.961 54 E HN 0.634 nan 8.360 nan 0.000 0.459 55 A N 4.025 126.836 122.820 -0.014 0.000 2.140 55 A HA 0.316 4.640 4.320 0.006 0.000 0.209 55 A C 1.153 178.725 177.584 -0.021 0.000 1.181 55 A CA 0.450 52.465 52.037 -0.036 0.000 0.824 55 A CB -0.038 18.960 19.000 -0.003 0.000 0.879 55 A HN 0.617 nan 8.150 nan 0.000 0.480 56 G N -1.068 107.731 108.800 -0.002 0.000 2.503 56 G HA2 0.357 4.320 3.960 0.006 0.000 0.257 56 G HA3 0.357 4.320 3.960 0.006 0.000 0.257 56 G C 0.255 175.123 174.900 -0.054 0.000 1.214 56 G CA -0.193 44.902 45.100 -0.008 0.000 0.839 56 G HN 0.151 nan 8.290 nan 0.000 0.559 57 Q N -0.250 119.484 119.800 -0.110 0.000 2.431 57 Q HA 0.073 4.417 4.340 0.006 0.000 0.210 57 Q C -0.019 175.662 176.000 -0.532 0.000 0.958 57 Q CA 0.503 56.141 55.803 -0.274 0.000 0.957 57 Q CB -0.384 28.173 28.738 -0.303 0.000 1.007 57 Q HN 0.602 nan 8.270 nan 0.000 0.511 58 H N -1.901 117.162 119.070 -0.012 0.000 2.996 58 H HA 0.263 4.823 4.556 0.007 0.000 0.368 58 H C -0.696 174.624 175.328 -0.014 0.000 1.185 58 H CA -0.744 55.297 56.048 -0.013 0.000 1.160 58 H CB 1.588 31.342 29.762 -0.015 0.000 1.820 58 H HN -0.114 nan 8.280 nan 0.000 0.547 59 S N 1.502 117.275 115.700 0.122 0.000 3.944 59 S HA 0.028 4.501 4.470 0.006 0.000 0.215 59 S C 0.803 175.416 174.600 0.021 0.000 1.220 59 S CA 0.083 58.315 58.200 0.053 0.000 0.950 59 S CB -0.339 62.883 63.200 0.037 0.000 1.615 59 S HN 0.430 nan 8.310 nan 0.000 0.466 60 S N 0.964 116.670 115.700 0.011 0.000 2.559 60 S HA 0.353 4.826 4.470 0.006 0.000 0.226 60 S C 1.495 176.033 174.600 -0.103 0.000 1.000 60 S CA 0.098 58.278 58.200 -0.034 0.000 0.948 60 S CB 0.674 63.864 63.200 -0.016 0.000 0.870 60 S HN 0.889 nan 8.310 nan 0.000 0.497 61 G N 1.972 110.706 108.800 -0.110 0.000 2.147 61 G HA2 -0.189 3.775 3.960 0.006 0.000 0.244 61 G HA3 -0.189 3.775 3.960 0.006 0.000 0.244 61 G C 0.129 174.831 174.900 -0.330 0.000 1.005 61 G CA -0.001 44.905 45.100 -0.323 0.000 0.713 61 G HN 0.842 nan 8.290 nan 0.000 0.515 62 A N -0.264 122.513 122.820 -0.072 0.000 2.401 62 A HA 0.703 5.026 4.320 0.006 0.000 0.259 62 A C 1.536 179.167 177.584 0.080 0.000 1.103 62 A CA 1.114 53.129 52.037 -0.038 0.000 0.789 62 A CB 0.873 19.867 19.000 -0.010 0.000 1.035 62 A HN 1.434 nan 8.150 nan 0.000 0.491 63 G N 0.886 109.653 108.800 -0.054 0.000 2.719 63 G HA2 0.401 4.365 3.960 0.006 0.000 0.211 63 G HA3 0.401 4.365 3.960 0.006 0.000 0.211 63 G C 0.118 175.140 174.900 0.203 0.000 1.140 63 G CA 0.291 45.313 45.100 -0.131 0.000 0.790 63 G HN 0.663 nan 8.290 nan 0.000 0.529 64 L N 1.146 122.477 121.223 0.180 0.000 2.543 64 L HA 0.576 4.920 4.340 0.006 0.000 0.265 64 L C -1.019 175.907 176.870 0.092 0.000 0.945 64 L CA -1.046 53.915 54.840 0.202 0.000 0.869 64 L CB 2.369 44.547 42.059 0.198 0.000 1.294 64 L HN 0.006 nan 8.230 nan 0.000 0.405 65 V N 1.344 121.312 119.914 0.090 0.000 2.864 65 V HA 0.619 4.742 4.120 0.006 0.000 0.314 65 V C -0.980 175.140 176.094 0.042 0.000 1.073 65 V CA -0.632 61.691 62.300 0.038 0.000 0.956 65 V CB 1.794 33.628 31.823 0.018 0.000 1.023 65 V HN 0.888 nan 8.190 nan 0.000 0.435 66 Q N 2.464 122.214 119.800 -0.083 0.000 2.341 66 Q HA 0.615 4.959 4.340 0.006 0.000 0.268 66 Q C -1.489 174.399 176.000 -0.185 0.000 1.013 66 Q CA -0.628 54.994 55.803 -0.300 0.000 0.798 66 Q CB 1.691 30.162 28.738 -0.444 0.000 1.253 66 Q HN 0.880 nan 8.270 nan 0.000 0.457 67 I N 3.556 124.049 120.570 -0.129 0.000 2.321 67 I HA 0.139 4.313 4.170 0.006 0.000 0.291 67 I C -0.137 176.025 176.117 0.075 0.000 0.998 67 I CA -0.785 60.508 61.300 -0.013 0.000 1.227 67 I CB 1.613 39.617 38.000 0.007 0.000 1.368 67 I HN 0.564 nan 8.210 nan 0.000 0.466 68 Q N 6.720 126.587 119.800 0.112 0.000 2.307 68 Q HA 0.078 4.422 4.340 0.006 0.000 0.261 68 Q C 0.589 176.627 176.000 0.065 0.000 1.051 68 Q CA 0.182 56.079 55.803 0.158 0.000 0.911 68 Q CB 0.801 29.623 28.738 0.139 0.000 1.227 68 Q HN 0.329 nan 8.270 nan 0.000 0.418 69 K N 2.041 122.458 120.400 0.028 0.000 2.280 69 K HA -0.100 4.224 4.320 0.006 0.000 0.202 69 K C 1.478 178.079 176.600 0.002 0.000 1.047 69 K CA 1.309 57.600 56.287 0.007 0.000 0.942 69 K CB -0.134 32.358 32.500 -0.014 0.000 0.739 69 K HN 0.762 nan 8.250 nan 0.000 0.457 70 S N 1.400 117.098 115.700 -0.003 0.000 2.406 70 S HA -0.114 4.359 4.470 0.006 0.000 0.228 70 S C 1.304 175.911 174.600 0.012 0.000 1.020 70 S CA 1.263 59.462 58.200 -0.000 0.000 0.965 70 S CB -0.205 62.993 63.200 -0.005 0.000 0.798 70 S HN 0.465 nan 8.310 nan 0.000 0.488 71 N N -0.841 117.872 118.700 0.022 0.000 2.113 71 N HA 0.329 5.072 4.740 0.006 0.000 0.223 71 N C 1.085 176.612 175.510 0.029 0.000 1.310 71 N CA 0.335 53.400 53.050 0.025 0.000 0.896 71 N CB -0.022 38.481 38.487 0.028 0.000 1.097 71 N HN 0.504 nan 8.380 nan 0.000 0.507 72 G N 0.210 109.029 108.800 0.032 0.000 2.162 72 G HA2 -0.364 3.600 3.960 0.006 0.000 0.260 72 G HA3 -0.364 3.600 3.960 0.006 0.000 0.260 72 G C -0.049 174.875 174.900 0.041 0.000 0.976 72 G CA 0.466 45.586 45.100 0.033 0.000 0.655 72 G HN 0.560 nan 8.290 nan 0.000 0.533 73 K N 1.486 121.912 120.400 0.044 0.000 2.401 73 K HA 0.445 4.768 4.320 0.006 0.000 0.278 73 K C 0.532 177.154 176.600 0.038 0.000 1.018 73 K CA 0.139 56.453 56.287 0.044 0.000 0.981 73 K CB 0.282 32.807 32.500 0.041 0.000 0.933 73 K HN 0.438 nan 8.250 nan 0.000 0.477 74 E N 2.095 122.317 120.200 0.037 0.000 2.191 74 E HA 0.237 4.590 4.350 0.006 0.000 0.278 74 E C -0.793 175.805 176.600 -0.004 0.000 0.972 74 E CA -0.639 55.771 56.400 0.017 0.000 0.804 74 E CB 1.692 31.415 29.700 0.037 0.000 1.110 74 E HN 0.486 nan 8.360 nan 0.000 0.394 75 T N 1.818 116.348 114.554 -0.040 0.000 2.792 75 T HA 0.232 4.586 4.350 0.006 0.000 0.280 75 T C -0.251 174.401 174.700 -0.080 0.000 0.990 75 T CA -0.609 61.452 62.100 -0.064 0.000 0.960 75 T CB 1.205 70.016 68.868 -0.096 0.000 0.939 75 T HN 0.122 nan 8.240 nan 0.000 0.439 76 V N 4.842 124.715 119.914 -0.068 0.000 2.455 76 V HA 0.092 4.216 4.120 0.006 0.000 0.273 76 V C 1.298 177.336 176.094 -0.093 0.000 1.045 76 V CA 0.009 62.271 62.300 -0.062 0.000 0.976 76 V CB 1.019 32.812 31.823 -0.050 0.000 0.993 76 V HN 0.835 nan 8.190 nan 0.000 0.475 77 V N 4.088 123.945 119.914 -0.095 0.000 2.599 77 V HA 0.316 4.440 4.120 0.006 0.000 0.245 77 V C 1.107 177.210 176.094 0.014 0.000 1.046 77 V CA 1.493 63.708 62.300 -0.142 0.000 1.065 77 V CB -0.044 31.651 31.823 -0.214 0.000 0.703 77 V HN 0.957 nan 8.190 nan 0.000 0.464 78 G N -0.438 108.399 108.800 0.061 0.000 2.720 78 G HA2 0.609 4.573 3.960 0.006 0.000 0.295 78 G HA3 0.609 4.573 3.960 0.006 0.000 0.295 78 G C -1.354 173.528 174.900 -0.030 0.000 1.437 78 G CA -0.827 44.345 45.100 0.120 0.000 0.886 78 G HN 0.064 nan 8.290 nan 0.000 0.509 79 R N 0.543 120.984 120.500 -0.098 0.000 2.514 79 R HA 0.344 4.687 4.340 0.006 0.000 0.301 79 R C 0.668 176.727 176.300 -0.402 0.000 0.962 79 R CA -0.871 55.054 56.100 -0.293 0.000 0.882 79 R CB 1.355 31.502 30.300 -0.256 0.000 1.143 79 R HN 0.622 nan 8.270 nan 0.000 0.452 80 F N 0.998 120.608 119.950 -0.567 0.000 2.771 80 F HA 0.029 4.560 4.527 0.007 0.000 0.299 80 F C 1.246 176.964 175.800 -0.136 0.000 1.177 80 F CA 0.168 57.878 58.000 -0.485 0.000 1.450 80 F CB -0.376 38.322 39.000 -0.503 0.000 1.114 80 F HN 0.499 nan 8.300 nan 0.000 0.587 81 N N 0.864 119.326 118.700 -0.396 0.000 2.461 81 N HA -0.088 4.656 4.740 0.006 0.000 0.188 81 N C -0.124 175.353 175.510 -0.054 0.000 1.134 81 N CA 0.426 53.343 53.050 -0.222 0.000 0.878 81 N CB -0.264 38.034 38.487 -0.314 0.000 0.972 81 N HN 0.513 nan 8.380 nan 0.000 0.456 82 E N -0.014 120.188 120.200 0.003 0.000 3.651 82 E HA 0.165 4.519 4.350 0.006 0.000 0.220 82 E C -1.110 175.608 176.600 0.198 0.000 1.222 82 E CA -0.374 56.074 56.400 0.081 0.000 1.114 82 E CB 0.974 30.709 29.700 0.058 0.000 1.278 82 E HN 0.165 nan 8.360 nan 0.000 0.412 83 T N 1.334 116.027 114.554 0.233 0.000 2.867 83 T HA 0.317 4.670 4.350 0.006 0.000 0.282 83 T C -0.427 174.399 174.700 0.210 0.000 1.000 83 T CA -0.440 61.847 62.100 0.312 0.000 1.042 83 T CB 1.715 70.800 68.868 0.362 0.000 0.973 83 T HN 0.225 nan 8.240 nan 0.000 0.465 84 Q N 2.780 122.697 119.800 0.196 0.000 2.347 84 Q HA 0.708 5.051 4.340 0.006 0.000 0.271 84 Q C -1.556 174.559 176.000 0.191 0.000 1.064 84 Q CA -0.894 55.026 55.803 0.195 0.000 0.800 84 Q CB 1.225 30.091 28.738 0.213 0.000 1.304 84 Q HN 0.805 nan 8.270 nan 0.000 0.438 85 I N 0.777 121.483 120.570 0.226 0.000 2.644 85 I HA 0.737 4.910 4.170 0.006 0.000 0.291 85 I C -1.370 174.912 176.117 0.274 0.000 1.180 85 I CA -1.050 60.344 61.300 0.156 0.000 1.040 85 I CB 1.572 39.631 38.000 0.098 0.000 1.255 85 I HN 0.613 nan 8.210 nan 0.000 0.422 86 F N 2.858 122.838 119.950 0.051 0.000 2.668 86 F HA 0.783 5.314 4.527 0.007 0.000 0.309 86 F C -1.253 174.495 175.800 -0.087 0.000 1.117 86 F CA -0.705 57.299 58.000 0.006 0.000 0.951 86 F CB 1.517 40.543 39.000 0.044 0.000 1.323 86 F HN 0.758 nan 8.300 nan 0.000 0.451 87 Q N 1.165 120.911 119.800 -0.090 0.000 2.451 87 Q HA 0.869 5.213 4.340 0.006 0.000 0.281 87 Q C -1.101 174.407 176.000 -0.820 0.000 1.099 87 Q CA -1.117 54.358 55.803 -0.546 0.000 0.806 87 Q CB 2.709 31.234 28.738 -0.354 0.000 1.419 87 Q HN 1.115 nan 8.270 nan 0.000 0.427 88 G N 0.174 107.997 108.800 -1.627 0.000 3.107 88 G HA2 0.351 4.315 3.960 0.006 0.000 0.232 88 G HA3 0.351 4.315 3.960 0.006 0.000 0.232 88 G C 0.527 174.996 174.900 -0.719 0.000 1.339 88 G CA -0.251 44.112 45.100 -1.229 0.000 1.033 88 G HN 0.742 nan 8.290 nan 0.000 0.567 89 S N -0.216 115.278 115.700 -0.343 0.000 2.382 89 S HA -0.117 4.356 4.470 0.006 0.000 0.228 89 S C 1.180 175.707 174.600 -0.122 0.000 1.027 89 S CA 1.705 59.818 58.200 -0.146 0.000 0.991 89 S CB -0.182 63.018 63.200 0.000 0.000 0.823 89 S HN 0.809 nan 8.310 nan 0.000 0.469 90 N N -0.021 118.628 118.700 -0.084 0.000 2.475 90 N HA 0.145 4.888 4.740 0.006 0.000 0.272 90 N C -0.494 175.096 175.510 0.134 0.000 1.482 90 N CA -0.678 52.390 53.050 0.030 0.000 0.863 90 N CB -0.305 38.247 38.487 0.108 0.000 1.400 90 N HN 0.800 nan 8.380 nan 0.000 0.489 91 W N -0.150 121.140 121.300 -0.017 0.000 3.066 91 W HA 0.664 5.327 4.660 0.005 0.000 0.330 91 W C -2.095 174.385 176.519 -0.064 0.000 1.253 91 W CA -0.975 56.347 57.345 -0.039 0.000 1.187 91 W CB 0.530 29.964 29.460 -0.043 0.000 1.434 91 W HN -0.260 nan 8.180 nan 0.000 0.572 92 I N 2.701 123.374 120.570 0.172 0.000 2.569 92 I HA 0.300 4.474 4.170 0.006 0.000 0.290 92 I C -0.869 175.294 176.117 0.077 0.000 1.088 92 I CA -0.908 60.387 61.300 -0.008 0.000 1.047 92 I CB 2.389 40.356 38.000 -0.054 0.000 1.237 92 I HN 0.300 nan 8.210 nan 0.000 0.421 93 M N 7.256 126.770 119.600 -0.144 0.000 2.227 93 M HA 0.550 5.033 4.480 0.006 0.000 0.335 93 M C -1.810 174.289 176.300 -0.335 0.000 1.053 93 M CA -0.553 54.554 55.300 -0.321 0.000 0.973 93 M CB 1.507 33.667 32.600 -0.732 0.000 1.623 93 M HN 0.437 nan 8.290 nan 0.000 0.434 94 L N 6.983 128.090 121.223 -0.193 0.000 2.341 94 L HA 0.764 5.108 4.340 0.006 0.000 0.278 94 L C -1.780 174.983 176.870 -0.179 0.000 1.005 94 L CA -0.395 54.347 54.840 -0.164 0.000 0.818 94 L CB 1.382 43.351 42.059 -0.150 0.000 1.259 94 L HN 0.780 nan 8.230 nan 0.000 0.418 95 I N 5.274 125.779 120.570 -0.107 0.000 2.499 95 I HA 0.329 4.503 4.170 0.006 0.000 0.288 95 I C -1.392 174.768 176.117 0.073 0.000 1.048 95 I CA -0.664 60.625 61.300 -0.019 0.000 1.062 95 I CB 1.842 39.896 38.000 0.090 0.000 1.238 95 I HN 0.439 nan 8.210 nan 0.000 0.426 96 Y N 5.477 125.860 120.300 0.138 0.000 2.334 96 Y HA 0.489 5.043 4.550 0.005 0.000 0.336 96 Y C 0.192 176.163 175.900 0.117 0.000 0.960 96 Y CA -1.113 57.068 58.100 0.134 0.000 1.164 96 Y CB 1.365 39.913 38.460 0.148 0.000 1.155 96 Y HN 0.410 nan 8.280 nan 0.000 0.478 97 K N 0.394 120.948 120.400 0.256 0.000 2.502 97 K HA 0.648 4.971 4.320 0.006 0.000 0.252 97 K C 0.607 177.273 176.600 0.109 0.000 1.043 97 K CA -0.430 55.960 56.287 0.171 0.000 0.999 97 K CB 0.914 33.495 32.500 0.136 0.000 1.343 97 K HN 0.737 nan 8.250 nan 0.000 0.513 98 G N -0.022 108.825 108.800 0.079 0.000 2.147 98 G HA2 -0.218 3.746 3.960 0.006 0.000 0.244 98 G HA3 -0.218 3.746 3.960 0.006 0.000 0.244 98 G C 0.378 175.283 174.900 0.009 0.000 1.005 98 G CA 0.052 45.170 45.100 0.030 0.000 0.713 98 G HN 0.772 nan 8.290 nan 0.000 0.515 99 G N -0.801 108.017 108.800 0.031 0.000 2.621 99 G HA2 0.467 4.431 3.960 0.006 0.000 0.271 99 G HA3 0.467 4.431 3.960 0.006 0.000 0.271 99 G C -0.073 174.810 174.900 -0.028 0.000 1.236 99 G CA -0.065 45.031 45.100 -0.006 0.000 0.958 99 G HN 0.226 nan 8.290 nan 0.000 0.512 100 D N 0.352 120.717 120.400 -0.059 0.000 2.443 100 D HA 0.116 4.759 4.640 0.006 0.000 0.239 100 D C 0.666 176.921 176.300 -0.075 0.000 1.136 100 D CA 0.553 54.518 54.000 -0.058 0.000 0.879 100 D CB 0.811 41.571 40.800 -0.065 0.000 1.195 100 D HN 0.332 nan 8.370 nan 0.000 0.443 101 E N 0.718 120.905 120.200 -0.022 0.000 2.392 101 E HA 0.024 4.378 4.350 0.006 0.000 0.264 101 E C -0.302 176.315 176.600 0.028 0.000 1.024 101 E CA -0.071 56.344 56.400 0.025 0.000 0.903 101 E CB 0.459 30.198 29.700 0.065 0.000 0.963 101 E HN 0.311 nan 8.360 nan 0.000 0.432 102 Y N 1.509 121.870 120.300 0.101 0.000 2.379 102 Y HA -0.054 4.500 4.550 0.006 0.000 0.337 102 Y C 1.316 177.280 175.900 0.106 0.000 1.238 102 Y CA 0.388 58.561 58.100 0.122 0.000 1.405 102 Y CB 0.625 39.174 38.460 0.148 0.000 1.310 102 Y HN 0.563 nan 8.280 nan 0.000 0.569 103 D N 0.100 120.675 120.400 0.292 0.000 2.338 103 D HA -0.017 4.626 4.640 0.006 0.000 0.208 103 D C 0.286 176.674 176.300 0.145 0.000 0.997 103 D CA 0.791 54.897 54.000 0.177 0.000 0.880 103 D CB 0.391 41.271 40.800 0.134 0.000 0.980 103 D HN 0.586 nan 8.370 nan 0.000 0.509 104 N N -0.242 118.568 118.700 0.183 0.000 2.167 104 N HA 0.058 4.802 4.740 0.006 0.000 0.234 104 N C -0.604 174.785 175.510 -0.201 0.000 1.312 104 N CA -0.045 53.004 53.050 -0.002 0.000 0.861 104 N CB 1.181 39.631 38.487 -0.062 0.000 1.217 104 N HN 0.179 nan 8.380 nan 0.000 0.504 105 H N -1.198 117.856 119.070 -0.026 0.000 2.894 105 H HA 0.349 4.908 4.556 0.006 0.000 0.368 105 H C 0.468 175.644 175.328 -0.252 0.000 1.181 105 H CA -0.489 55.428 56.048 -0.218 0.000 1.146 105 H CB 1.338 30.806 29.762 -0.491 0.000 1.839 105 H HN -0.022 nan 8.280 nan 0.000 0.557 106 c N 1.680 120.203 118.600 -0.128 0.000 4.165 106 c HA -0.105 4.469 4.570 0.006 0.000 0.299 106 c C 1.685 175.782 174.090 0.011 0.000 1.445 106 c CA 1.135 57.409 56.329 -0.092 0.000 2.029 106 c CB -2.583 39.817 42.510 -0.183 0.000 1.288 106 c HN 1.446 nan 8.230 nan 0.000 0.752 107 G N 0.066 108.873 108.800 0.011 0.000 2.225 107 G HA2 -0.343 3.621 3.960 0.006 0.000 0.267 107 G HA3 -0.343 3.621 3.960 0.006 0.000 0.267 107 G C 0.540 175.485 174.900 0.075 0.000 1.024 107 G CA 0.834 45.955 45.100 0.036 0.000 0.784 107 G HN 1.233 nan 8.290 nan 0.000 0.507 108 R N -1.592 118.978 120.500 0.116 0.000 3.651 108 R HA -0.211 4.132 4.340 0.006 0.000 0.292 108 R C 0.978 177.393 176.300 0.191 0.000 1.161 108 R CA 1.546 57.750 56.100 0.174 0.000 0.787 108 R CB -1.838 28.530 30.300 0.113 0.000 1.249 108 R HN 1.002 nan 8.270 nan 0.000 0.476 109 E N 0.660 120.994 120.200 0.224 0.000 2.392 109 E HA 0.142 4.496 4.350 0.006 0.000 0.256 109 E C -0.403 176.343 176.600 0.245 0.000 1.145 109 E CA -0.724 55.799 56.400 0.205 0.000 0.929 109 E CB 0.576 30.389 29.700 0.189 0.000 0.998 109 E HN 0.135 nan 8.360 nan 0.000 0.442 110 Q N 1.201 121.097 119.800 0.160 0.000 2.364 110 Q HA 0.122 4.466 4.340 0.006 0.000 0.267 110 Q C -0.131 175.953 176.000 0.140 0.000 0.999 110 Q CA -0.039 55.828 55.803 0.108 0.000 0.886 110 Q CB 0.752 29.537 28.738 0.078 0.000 1.243 110 Q HN 0.335 nan 8.270 nan 0.000 0.415 111 R N 1.343 121.865 120.500 0.036 0.000 2.827 111 R HA 0.251 4.594 4.340 0.006 0.000 0.269 111 R C 0.078 176.497 176.300 0.198 0.000 1.048 111 R CA 0.199 56.355 56.100 0.093 0.000 1.173 111 R CB 0.513 30.781 30.300 -0.052 0.000 1.070 111 R HN 0.502 nan 8.270 nan 0.000 0.498 112 R N -0.119 120.577 120.500 0.327 0.000 2.626 112 R HA 0.491 4.834 4.340 0.006 0.000 0.274 112 R C -1.940 174.605 176.300 0.409 0.000 1.031 112 R CA -0.509 55.783 56.100 0.320 0.000 0.898 112 R CB 2.053 32.537 30.300 0.307 0.000 1.222 112 R HN 0.700 nan 8.270 nan 0.000 0.455 113 A N 3.271 126.298 122.820 0.346 0.000 2.303 113 A HA 0.607 4.931 4.320 0.006 0.000 0.320 113 A C -1.118 176.620 177.584 0.258 0.000 1.192 113 A CA -0.585 51.678 52.037 0.376 0.000 0.821 113 A CB 1.643 20.806 19.000 0.271 0.000 1.188 113 A HN 0.365 nan 8.150 nan 0.000 0.492 114 V N 3.435 123.536 119.914 0.312 0.000 2.409 114 V HA 0.443 4.567 4.120 0.006 0.000 0.291 114 V C -0.534 175.637 176.094 0.128 0.000 1.020 114 V CA -0.452 61.933 62.300 0.141 0.000 0.848 114 V CB 1.514 33.397 31.823 0.100 0.000 0.990 114 V HN 0.642 nan 8.190 nan 0.000 0.430 115 V N 6.020 125.908 119.914 -0.044 0.000 2.378 115 V HA 0.470 4.594 4.120 0.006 0.000 0.288 115 V C -0.131 175.914 176.094 -0.081 0.000 1.016 115 V CA -0.540 61.704 62.300 -0.094 0.000 0.840 115 V CB 1.617 33.223 31.823 -0.362 0.000 0.994 115 V HN 0.878 nan 8.190 nan 0.000 0.431 116 M N 7.185 126.756 119.600 -0.048 0.000 2.063 116 M HA 0.548 5.032 4.480 0.006 0.000 0.348 116 M C -0.903 175.396 176.300 -0.002 0.000 1.180 116 M CA 0.033 55.307 55.300 -0.042 0.000 1.059 116 M CB 0.344 32.898 32.600 -0.077 0.000 1.544 116 M HN 0.520 nan 8.290 nan 0.000 0.447 117 I N 4.075 124.669 120.570 0.039 0.000 2.312 117 I HA 0.318 4.491 4.170 0.006 0.000 0.290 117 I C -0.130 176.047 176.117 0.100 0.000 1.008 117 I CA -0.378 60.952 61.300 0.051 0.000 1.226 117 I CB 1.094 39.119 38.000 0.040 0.000 1.371 117 I HN 0.616 nan 8.210 nan 0.000 0.468 118 S N 4.715 120.464 115.700 0.081 0.000 2.578 118 S HA 0.228 4.701 4.470 0.006 0.000 0.283 118 S C -0.227 174.422 174.600 0.082 0.000 1.195 118 S CA -0.636 57.627 58.200 0.105 0.000 1.050 118 S CB 1.646 64.891 63.200 0.074 0.000 1.012 118 S HN 0.791 nan 8.310 nan 0.000 0.511 119 c N 3.818 122.470 118.600 0.087 0.000 2.642 119 c HA 0.425 4.998 4.570 0.006 0.000 0.420 119 c C -0.007 174.121 174.090 0.063 0.000 1.349 119 c CA -0.234 56.130 56.329 0.058 0.000 1.821 119 c CB -1.088 41.450 42.510 0.047 0.000 2.637 119 c HN 0.845 nan 8.230 nan 0.000 0.605 120 N N 4.036 122.772 118.700 0.060 0.000 2.572 120 N HA 0.297 5.040 4.740 0.006 0.000 0.287 120 N C 0.347 175.891 175.510 0.058 0.000 1.136 120 N CA -0.497 52.609 53.050 0.093 0.000 0.900 120 N CB 0.889 39.442 38.487 0.110 0.000 1.484 120 N HN 0.808 nan 8.380 nan 0.000 0.526 121 R N 1.096 121.593 120.500 -0.004 0.000 2.316 121 R HA 0.062 4.406 4.340 0.006 0.000 0.202 121 R C 0.512 176.690 176.300 -0.204 0.000 1.029 121 R CA 0.692 56.712 56.100 -0.133 0.000 1.018 121 R CB 0.156 30.323 30.300 -0.221 0.000 0.888 121 R HN 0.566 nan 8.270 nan 0.000 0.471 122 H N -1.135 117.947 119.070 0.021 0.000 2.539 122 H HA 0.131 4.691 4.556 0.007 0.000 0.269 122 H C 0.339 175.684 175.328 0.028 0.000 0.980 122 H CA 0.538 56.599 56.048 0.022 0.000 1.152 122 H CB 0.879 30.655 29.762 0.024 0.000 1.407 122 H HN -0.034 nan 8.280 nan 0.000 0.564 123 T N 0.034 114.664 114.554 0.125 0.000 2.889 123 T HA 0.182 4.535 4.350 0.006 0.000 0.315 123 T C 0.313 175.058 174.700 0.074 0.000 1.291 123 T CA -0.657 61.503 62.100 0.100 0.000 1.028 123 T CB 1.576 70.513 68.868 0.115 0.000 1.235 123 T HN 0.024 nan 8.240 nan 0.000 0.491 124 L N 3.313 124.580 121.223 0.073 0.000 2.240 124 L HA 0.738 5.081 4.340 0.006 0.000 0.211 124 L C 0.542 177.469 176.870 0.096 0.000 1.106 124 L CA 1.707 56.585 54.840 0.064 0.000 0.793 124 L CB -0.402 41.689 42.059 0.054 0.000 0.927 124 L HN 0.870 nan 8.230 nan 0.000 0.446 125 A N -0.927 121.976 122.820 0.139 0.000 2.562 125 A HA 0.595 4.919 4.320 0.006 0.000 0.305 125 A C -1.518 176.207 177.584 0.235 0.000 1.059 125 A CA -0.652 51.489 52.037 0.173 0.000 0.835 125 A CB 0.489 19.676 19.000 0.311 0.000 1.299 125 A HN 0.102 nan 8.150 nan 0.000 0.392 126 D N 0.763 121.257 120.400 0.156 0.000 2.725 126 D HA 0.392 5.035 4.640 0.006 0.000 0.292 126 D C -0.579 175.810 176.300 0.147 0.000 1.288 126 D CA 0.175 54.291 54.000 0.192 0.000 0.784 126 D CB 1.084 41.974 40.800 0.150 0.000 1.308 126 D HN 0.579 nan 8.370 nan 0.000 0.429 127 N N 0.379 119.182 118.700 0.172 0.000 2.740 127 N HA -0.250 4.494 4.740 0.006 0.000 0.248 127 N C -0.367 175.231 175.510 0.148 0.000 1.062 127 N CA 0.374 53.506 53.050 0.137 0.000 0.704 127 N CB -1.866 36.668 38.487 0.079 0.000 0.968 127 N HN 0.318 nan 8.380 nan 0.000 0.547 128 F N 2.100 122.095 119.950 0.074 0.000 2.541 128 F HA 0.215 4.744 4.527 0.004 0.000 0.378 128 F C 0.603 176.470 175.800 0.113 0.000 1.068 128 F CA -0.269 57.768 58.000 0.061 0.000 1.199 128 F CB 0.322 39.408 39.000 0.144 0.000 1.091 128 F HN 0.170 nan 8.300 nan 0.000 0.555 129 N N 7.382 125.756 118.700 -0.543 0.000 2.454 129 N HA 0.370 5.113 4.740 0.006 0.000 0.291 129 N C -3.168 172.070 175.510 -0.453 0.000 1.079 129 N CA -1.891 50.910 53.050 -0.415 0.000 0.893 129 N CB 2.398 40.784 38.487 -0.168 0.000 1.512 129 N HN 0.200 nan 8.380 nan 0.000 0.497 130 P HA 0.083 nan 4.420 nan 0.000 0.276 130 P C 0.288 177.351 177.300 -0.395 0.000 1.230 130 P CA -0.317 62.490 63.100 -0.489 0.000 0.776 130 P CB 1.656 33.124 31.700 -0.388 0.000 0.888 131 V N 1.478 121.106 119.914 -0.475 0.000 2.627 131 V HA 0.105 4.229 4.120 0.006 0.000 0.239 131 V C 0.832 176.756 176.094 -0.283 0.000 1.077 131 V CA 1.504 63.624 62.300 -0.301 0.000 1.103 131 V CB -0.080 31.597 31.823 -0.242 0.000 0.802 131 V HN 0.781 nan 8.190 nan 0.000 0.482 132 S N -1.036 114.438 115.700 -0.376 0.000 2.627 132 S HA 0.493 4.967 4.470 0.006 0.000 0.268 132 S C -1.297 173.041 174.600 -0.438 0.000 1.130 132 S CA -0.761 57.242 58.200 -0.328 0.000 0.819 132 S CB 2.471 65.511 63.200 -0.268 0.000 1.100 132 S HN 0.344 nan 8.310 nan 0.000 0.465 133 E N 0.120 120.064 120.200 -0.427 0.000 2.224 133 E HA 0.478 4.831 4.350 0.006 0.000 0.265 133 E C -1.534 174.727 176.600 -0.564 0.000 0.878 133 E CA -0.325 55.712 56.400 -0.605 0.000 0.759 133 E CB 1.616 30.930 29.700 -0.643 0.000 1.164 133 E HN 0.597 nan 8.360 nan 0.000 0.414 134 E N 4.223 123.989 120.200 -0.723 0.000 2.055 134 E HA 0.170 4.524 4.350 0.006 0.000 0.274 134 E C -0.254 176.079 176.600 -0.445 0.000 0.949 134 E CA -0.290 55.762 56.400 -0.580 0.000 0.775 134 E CB 0.463 29.690 29.700 -0.789 0.000 1.097 134 E HN 0.585 nan 8.360 nan 0.000 0.404 135 R N 2.656 122.937 120.500 -0.365 0.000 2.600 135 R HA 0.345 4.688 4.340 0.006 0.000 0.392 135 R C 0.587 176.750 176.300 -0.227 0.000 1.032 135 R CA -0.061 55.795 56.100 -0.407 0.000 1.139 135 R CB 0.448 30.399 30.300 -0.582 0.000 1.400 135 R HN 0.404 nan 8.270 nan 0.000 0.566 136 G N 0.954 109.660 108.800 -0.156 0.000 3.434 136 G HA2 0.171 4.134 3.960 0.006 0.000 0.258 136 G HA3 0.171 4.134 3.960 0.006 0.000 0.258 136 G C -0.289 174.574 174.900 -0.062 0.000 1.128 136 G CA -0.321 44.733 45.100 -0.077 0.000 0.792 136 G HN 0.095 nan 8.290 nan 0.000 0.539 137 K N -0.383 119.977 120.400 -0.068 0.000 2.185 137 K HA 0.406 4.729 4.320 0.006 0.000 0.240 137 K C 1.316 177.898 176.600 -0.029 0.000 0.983 137 K CA -0.679 55.589 56.287 -0.032 0.000 0.873 137 K CB 2.395 34.895 32.500 -0.000 0.000 1.118 137 K HN -0.082 nan 8.250 nan 0.000 0.441 138 V N -1.755 118.153 119.914 -0.010 0.000 3.041 138 V HA -0.085 4.039 4.120 0.006 0.000 0.260 138 V C 0.239 176.341 176.094 0.013 0.000 1.105 138 V CA 0.839 63.135 62.300 -0.005 0.000 1.125 138 V CB -1.290 30.532 31.823 -0.001 0.000 0.730 138 V HN 0.871 nan 8.190 nan 0.000 0.479 139 Q N -2.151 117.665 119.800 0.027 0.000 2.687 139 Q HA 0.318 4.662 4.340 0.006 0.000 0.295 139 Q C -1.193 174.855 176.000 0.080 0.000 0.920 139 Q CA -0.402 55.434 55.803 0.054 0.000 0.766 139 Q CB 0.665 29.432 28.738 0.049 0.000 1.467 139 Q HN 0.091 nan 8.270 nan 0.000 0.415 140 D N -0.573 119.894 120.400 0.112 0.000 2.723 140 D HA -0.142 4.502 4.640 0.006 0.000 0.236 140 D C -0.631 175.829 176.300 0.266 0.000 1.138 140 D CA 0.803 54.894 54.000 0.152 0.000 0.676 140 D CB -1.759 39.102 40.800 0.102 0.000 1.069 140 D HN 0.594 nan 8.370 nan 0.000 0.430 141 c N 0.431 119.179 118.600 0.246 0.000 2.500 141 c HA 0.790 5.364 4.570 0.006 0.000 0.367 141 c C 0.454 174.812 174.090 0.447 0.000 1.283 141 c CA -0.379 56.087 56.329 0.228 0.000 2.456 141 c CB 0.201 42.742 42.510 0.051 0.000 2.457 141 c HN 0.411 nan 8.230 nan 0.000 0.632 142 F N -1.310 118.677 119.950 0.062 0.000 2.769 142 F HA 0.531 5.061 4.527 0.006 0.000 0.313 142 F C -1.942 173.868 175.800 0.016 0.000 1.146 142 F CA -1.574 56.503 58.000 0.129 0.000 0.934 142 F CB 0.272 39.337 39.000 0.108 0.000 1.283 142 F HN 0.458 nan 8.300 nan 0.000 0.443 143 Y N 2.298 122.673 120.300 0.124 0.000 2.330 143 Y HA 0.678 5.231 4.550 0.006 0.000 0.336 143 Y C -0.462 175.374 175.900 -0.106 0.000 1.036 143 Y CA -0.868 57.153 58.100 -0.133 0.000 1.125 143 Y CB 1.789 40.249 38.460 0.001 0.000 1.194 143 Y HN 0.732 nan 8.280 nan 0.000 0.469 144 L N 4.708 125.751 121.223 -0.300 0.000 2.317 144 L HA 0.713 5.057 4.340 0.006 0.000 0.281 144 L C -1.731 174.737 176.870 -0.669 0.000 1.024 144 L CA -0.624 54.100 54.840 -0.193 0.000 0.810 144 L CB 0.364 42.411 42.059 -0.020 0.000 1.240 144 L HN 0.410 nan 8.230 nan 0.000 0.427 145 F N 1.907 121.771 119.950 -0.143 0.000 2.603 145 F HA 0.648 5.178 4.527 0.005 0.000 0.317 145 F C -0.115 175.552 175.800 -0.221 0.000 1.066 145 F CA -0.695 57.141 58.000 -0.273 0.000 0.941 145 F CB 1.912 40.714 39.000 -0.330 0.000 1.291 145 F HN 0.402 nan 8.300 nan 0.000 0.472 146 E N 1.633 121.797 120.200 -0.060 0.000 2.369 146 E HA 0.744 5.098 4.350 0.006 0.000 0.270 146 E C -1.267 175.320 176.600 -0.022 0.000 0.909 146 E CA -1.074 55.297 56.400 -0.048 0.000 0.775 146 E CB 3.452 33.111 29.700 -0.067 0.000 1.270 146 E HN 0.635 nan 8.360 nan 0.000 0.445 147 M N 1.054 120.660 119.600 0.010 0.000 2.643 147 M HA 0.291 4.775 4.480 0.006 0.000 0.276 147 M C -2.163 174.149 176.300 0.021 0.000 1.200 147 M CA -0.649 54.669 55.300 0.030 0.000 0.863 147 M CB 2.361 34.979 32.600 0.030 0.000 1.711 147 M HN 0.369 nan 8.290 nan 0.000 0.492 148 D N 1.631 122.048 120.400 0.028 0.000 2.198 148 D HA 0.700 5.343 4.640 0.006 0.000 0.247 148 D C -1.405 174.918 176.300 0.038 0.000 1.010 148 D CA 0.133 54.159 54.000 0.043 0.000 0.880 148 D CB 2.141 42.978 40.800 0.061 0.000 1.209 148 D HN 0.524 nan 8.370 nan 0.000 0.451 149 S N -0.609 115.117 115.700 0.044 0.000 2.548 149 S HA 0.186 4.659 4.470 0.006 0.000 0.278 149 S C 0.666 175.285 174.600 0.032 0.000 1.150 149 S CA -0.471 57.752 58.200 0.040 0.000 0.907 149 S CB 0.970 64.187 63.200 0.028 0.000 1.108 149 S HN 0.296 nan 8.310 nan 0.000 0.459 150 S N 4.092 119.808 115.700 0.026 0.000 2.474 150 S HA 0.015 4.489 4.470 0.006 0.000 0.235 150 S C 1.645 176.240 174.600 -0.007 0.000 0.997 150 S CA 0.553 58.756 58.200 0.006 0.000 0.949 150 S CB -0.600 62.598 63.200 -0.004 0.000 0.766 150 S HN 0.703 nan 8.310 nan 0.000 0.517 151 L N 0.676 121.895 121.223 -0.006 0.000 2.362 151 L HA 0.100 4.444 4.340 0.006 0.000 0.219 151 L C 2.675 179.528 176.870 -0.028 0.000 1.134 151 L CA 0.917 55.745 54.840 -0.021 0.000 0.807 151 L CB -0.484 41.563 42.059 -0.020 0.000 0.927 151 L HN 0.491 nan 8.230 nan 0.000 0.447 152 A N -1.504 121.307 122.820 -0.015 0.000 2.251 152 A HA 0.072 4.395 4.320 0.006 0.000 0.209 152 A C 0.808 178.372 177.584 -0.033 0.000 1.187 152 A CA -0.238 51.783 52.037 -0.026 0.000 0.823 152 A CB -0.566 18.444 19.000 0.016 0.000 0.846 152 A HN 0.388 nan 8.150 nan 0.000 0.486 153 c N 0.403 118.988 118.600 -0.025 0.000 2.463 153 c HA 0.641 5.214 4.570 0.006 0.000 0.380 153 c C 0.999 175.064 174.090 -0.041 0.000 1.264 153 c CA -0.418 55.896 56.329 -0.025 0.000 2.161 153 c CB 0.613 43.112 42.510 -0.020 0.000 2.515 153 c HN 0.486 nan 8.230 nan 0.000 0.565 154 S N 0.000 115.676 115.700 -0.040 0.000 2.498 154 S HA 0.000 4.474 4.470 0.006 0.000 0.327 154 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 154 S CB 0.000 63.166 63.200 -0.057 0.000 0.593 154 S HN 0.000 nan 8.310 nan 0.000 0.517