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 1f6b_1_B DATA FIRST_RESID 13 DATA SEQUENCE SSVLQFLGLY KKTGKLVFLG LDNAGKTTLL HMLKDDXXXX XXPTLHPTSE DATA SEQUENCE ELTIAGMTFT TFDLGGHIQA RRVWKNYLPA INGIVFLVDC ADHERLLESK DATA SEQUENCE EELDSLMTDE TIANVPILIL GNKIDRPEAI SEERLREMFG LYGQTTGKGS DATA SEQUENCE VSLKELNARP LEVFMCSVLK RQGYGEGFRW MAQYID 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 13 S HA 0.000 nan 4.470 nan 0.000 0.327 13 S C 0.000 174.616 174.600 0.026 0.000 1.055 13 S CA 0.000 58.275 58.200 0.124 0.000 1.107 13 S CB 0.000 63.280 63.200 0.133 0.000 0.593 14 S N 0.203 115.912 115.700 0.015 0.000 2.371 14 S HA 0.026 4.493 4.470 -0.005 0.000 0.221 14 S C 1.956 176.585 174.600 0.049 0.000 1.036 14 S CA 1.166 59.364 58.200 -0.004 0.000 0.965 14 S CB -0.573 62.609 63.200 -0.029 0.000 0.845 14 S HN 0.600 nan 8.310 nan 0.000 0.475 15 V N 2.862 122.805 119.914 0.049 0.000 2.233 15 V HA -0.196 3.921 4.120 -0.005 0.000 0.247 15 V C 2.258 178.452 176.094 0.166 0.000 1.050 15 V CA 1.698 64.045 62.300 0.078 0.000 1.010 15 V CB -0.870 30.966 31.823 0.021 0.000 0.637 15 V HN 0.413 nan 8.190 nan 0.000 0.444 16 L N -0.608 120.724 121.223 0.181 0.000 2.079 16 L HA -0.261 4.076 4.340 -0.005 0.000 0.210 16 L C 2.712 179.720 176.870 0.230 0.000 1.081 16 L CA 1.673 56.657 54.840 0.241 0.000 0.752 16 L CB -0.672 41.562 42.059 0.292 0.000 0.896 16 L HN 0.433 nan 8.230 nan 0.000 0.433 17 Q N -0.810 119.097 119.800 0.179 0.000 2.084 17 Q HA -0.235 4.102 4.340 -0.005 0.000 0.202 17 Q C 2.166 178.242 176.000 0.127 0.000 0.978 17 Q CA 1.683 57.548 55.803 0.103 0.000 0.844 17 Q CB -0.237 28.466 28.738 -0.058 0.000 0.898 17 Q HN 0.389 nan 8.270 nan 0.000 0.426 18 F N 1.122 121.075 119.950 0.004 0.000 2.161 18 F HA -0.149 4.375 4.527 -0.006 0.000 0.300 18 F C 1.503 177.315 175.800 0.020 0.000 1.089 18 F CA 1.213 59.208 58.000 -0.009 0.000 1.282 18 F CB 0.059 39.038 39.000 -0.034 0.000 1.010 18 F HN -0.041 nan 8.300 nan 0.000 0.485 19 L N -0.461 120.788 121.223 0.043 0.000 2.591 19 L HA 0.246 4.583 4.340 -0.005 0.000 0.228 19 L C 1.769 178.688 176.870 0.082 0.000 1.133 19 L CA 0.576 55.426 54.840 0.016 0.000 0.880 19 L CB -0.964 41.159 42.059 0.107 0.000 1.033 19 L HN 0.375 nan 8.230 nan 0.000 0.450 20 G N 0.682 109.519 108.800 0.060 0.000 2.148 20 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.254 20 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.254 20 G C 0.567 175.532 174.900 0.109 0.000 0.981 20 G CA 0.289 45.427 45.100 0.064 0.000 0.670 20 G HN 0.369 nan 8.290 nan 0.000 0.528 21 L N -0.470 120.854 121.223 0.168 0.000 2.769 21 L HA 0.348 4.685 4.340 -0.005 0.000 0.240 21 L C 1.152 178.125 176.870 0.171 0.000 1.163 21 L CA -0.915 54.025 54.840 0.167 0.000 0.962 21 L CB 0.068 42.265 42.059 0.229 0.000 1.258 21 L HN 0.282 nan 8.230 nan 0.000 0.513 22 Y N 2.758 123.098 120.300 0.066 0.000 2.717 22 Y HA -0.088 4.460 4.550 -0.004 0.000 0.330 22 Y C 1.154 177.076 175.900 0.037 0.000 1.217 22 Y CA 0.060 58.193 58.100 0.055 0.000 1.506 22 Y CB 0.309 38.796 38.460 0.046 0.000 1.268 22 Y HN 0.068 nan 8.280 nan 0.000 0.561 23 K N 1.717 121.762 120.400 -0.592 0.000 3.472 23 K HA -0.257 4.060 4.320 -0.005 0.000 0.315 23 K C -0.467 176.020 176.600 -0.188 0.000 1.320 23 K CA 1.138 57.146 56.287 -0.466 0.000 0.962 23 K CB -1.279 30.935 32.500 -0.477 0.000 1.251 23 K HN 0.761 nan 8.250 nan 0.000 0.443 24 K N 1.025 121.365 120.400 -0.100 0.000 2.098 24 K HA 0.389 4.706 4.320 -0.005 0.000 0.258 24 K C 0.473 177.045 176.600 -0.047 0.000 0.973 24 K CA -0.222 56.034 56.287 -0.052 0.000 0.898 24 K CB 1.381 33.874 32.500 -0.012 0.000 1.057 24 K HN 0.197 nan 8.250 nan 0.000 0.447 25 T N -1.632 112.895 114.554 -0.045 0.000 2.841 25 T HA 0.788 5.135 4.350 -0.005 0.000 0.283 25 T C -0.024 174.646 174.700 -0.050 0.000 1.000 25 T CA -0.836 61.235 62.100 -0.048 0.000 0.977 25 T CB 1.754 70.597 68.868 -0.042 0.000 0.979 25 T HN 0.772 nan 8.240 nan 0.000 0.446 26 G N 1.560 110.318 108.800 -0.070 0.000 2.328 26 G HA2 0.489 4.446 3.960 -0.005 0.000 0.295 26 G HA3 0.489 4.446 3.960 -0.005 0.000 0.295 26 G C -2.131 172.703 174.900 -0.109 0.000 1.413 26 G CA -1.160 43.898 45.100 -0.071 0.000 0.817 26 G HN 0.754 nan 8.290 nan 0.000 0.546 27 K N 0.501 120.854 120.400 -0.078 0.000 2.394 27 K HA 0.630 4.947 4.320 -0.005 0.000 0.260 27 K C -0.591 175.990 176.600 -0.032 0.000 0.967 27 K CA -0.519 55.732 56.287 -0.060 0.000 0.855 27 K CB 2.117 34.614 32.500 -0.005 0.000 1.101 27 K HN 0.330 nan 8.250 nan 0.000 0.433 28 L N 2.712 123.904 121.223 -0.052 0.000 2.330 28 L HA 0.652 4.989 4.340 -0.005 0.000 0.271 28 L C -0.200 176.764 176.870 0.155 0.000 1.013 28 L CA -1.427 53.467 54.840 0.089 0.000 0.816 28 L CB 1.834 44.001 42.059 0.180 0.000 1.287 28 L HN 0.347 nan 8.230 nan 0.000 0.435 29 V N -1.952 118.124 119.914 0.270 0.000 2.823 29 V HA 0.595 4.712 4.120 -0.005 0.000 0.312 29 V C -1.108 175.247 176.094 0.434 0.000 1.072 29 V CA -0.630 61.838 62.300 0.280 0.000 0.937 29 V CB 2.141 34.194 31.823 0.384 0.000 1.013 29 V HN 0.390 nan 8.190 nan 0.000 0.430 30 F N 3.983 124.012 119.950 0.130 0.000 2.375 30 F HA 0.797 5.322 4.527 -0.003 0.000 0.361 30 F C -0.055 175.726 175.800 -0.031 0.000 1.117 30 F CA -1.531 56.504 58.000 0.059 0.000 1.037 30 F CB 1.043 40.078 39.000 0.058 0.000 1.192 30 F HN 0.419 nan 8.300 nan 0.000 0.452 31 L N 1.635 122.914 121.223 0.094 0.000 2.271 31 L HA 1.049 5.386 4.340 -0.005 0.000 0.265 31 L C 0.357 177.038 176.870 -0.314 0.000 1.013 31 L CA -1.051 53.739 54.840 -0.082 0.000 0.820 31 L CB 2.258 44.258 42.059 -0.098 0.000 1.352 31 L HN 0.693 nan 8.230 nan 0.000 0.443 32 G N -0.168 108.408 108.800 -0.375 0.000 2.359 32 G HA2 0.141 4.098 3.960 -0.005 0.000 0.314 32 G HA3 0.141 4.098 3.960 -0.005 0.000 0.314 32 G C -1.449 173.314 174.900 -0.229 0.000 1.364 32 G CA -1.123 43.604 45.100 -0.622 0.000 0.978 32 G HN 0.425 nan 8.290 nan 0.000 0.615 33 L N 0.721 121.855 121.223 -0.148 0.000 2.476 33 L HA 0.323 4.660 4.340 -0.005 0.000 0.264 33 L C 0.940 177.781 176.870 -0.048 0.000 1.224 33 L CA -0.443 54.383 54.840 -0.024 0.000 0.821 33 L CB 0.190 42.267 42.059 0.031 0.000 1.101 33 L HN 0.839 nan 8.230 nan 0.000 0.488 34 D N 0.099 120.491 120.400 -0.012 0.000 2.368 34 D HA -0.009 4.628 4.640 -0.005 0.000 0.240 34 D C 0.486 176.776 176.300 -0.017 0.000 1.169 34 D CA -0.303 53.672 54.000 -0.043 0.000 0.906 34 D CB 0.346 41.125 40.800 -0.035 0.000 1.187 34 D HN 0.645 nan 8.370 nan 0.000 0.435 35 N N -0.608 118.084 118.700 -0.014 0.000 2.965 35 N HA -0.254 4.483 4.740 -0.005 0.000 0.232 35 N C 0.913 176.413 175.510 -0.016 0.000 0.913 35 N CA 1.467 54.517 53.050 -0.000 0.000 0.981 35 N CB -1.309 37.182 38.487 0.007 0.000 1.077 35 N HN 0.550 nan 8.380 nan 0.000 0.589 36 A N -0.148 122.647 122.820 -0.042 0.000 2.014 36 A HA 0.456 4.773 4.320 -0.005 0.000 0.218 36 A C 1.878 179.424 177.584 -0.065 0.000 1.163 36 A CA 1.902 53.899 52.037 -0.066 0.000 0.652 36 A CB -0.445 18.476 19.000 -0.131 0.000 0.808 36 A HN 1.541 nan 8.150 nan 0.000 0.449 37 G N -0.544 108.221 108.800 -0.059 0.000 2.148 37 G HA2 -0.207 3.750 3.960 -0.005 0.000 0.157 37 G HA3 -0.207 3.750 3.960 -0.005 0.000 0.157 37 G C 0.809 175.664 174.900 -0.075 0.000 1.012 37 G CA 0.661 45.723 45.100 -0.063 0.000 0.677 37 G HN 0.758 nan 8.290 nan 0.000 0.506 38 K N -0.568 119.800 120.400 -0.052 0.000 2.148 38 K HA 0.006 4.323 4.320 -0.005 0.000 0.204 38 K C 1.955 178.603 176.600 0.080 0.000 1.050 38 K CA 1.771 58.066 56.287 0.013 0.000 0.942 38 K CB -0.413 32.128 32.500 0.068 0.000 0.724 38 K HN 0.157 nan 8.250 nan 0.000 0.446 39 T N 1.207 115.766 114.554 0.008 0.000 2.857 39 T HA -0.066 4.281 4.350 -0.005 0.000 0.266 39 T C 1.764 176.412 174.700 -0.088 0.000 1.048 39 T CA 1.756 63.845 62.100 -0.017 0.000 1.139 39 T CB -0.315 68.480 68.868 -0.122 0.000 0.874 39 T HN 0.387 nan 8.240 nan 0.000 0.455 40 T N 2.553 117.026 114.554 -0.134 0.000 2.746 40 T HA -0.043 4.304 4.350 -0.005 0.000 0.267 40 T C 1.867 176.522 174.700 -0.075 0.000 1.039 40 T CA 0.791 62.809 62.100 -0.138 0.000 1.142 40 T CB -0.414 68.388 68.868 -0.109 0.000 0.866 40 T HN 0.124 nan 8.240 nan 0.000 0.444 41 L N 1.029 122.192 121.223 -0.100 0.000 2.017 41 L HA 0.057 4.394 4.340 -0.005 0.000 0.208 41 L C 2.192 179.034 176.870 -0.048 0.000 1.073 41 L CA 1.507 56.222 54.840 -0.208 0.000 0.745 41 L CB -0.990 40.864 42.059 -0.340 0.000 0.894 41 L HN 0.154 nan 8.230 nan 0.000 0.432 42 L N -0.757 120.573 121.223 0.177 0.000 2.042 42 L HA -0.261 4.076 4.340 -0.005 0.000 0.210 42 L C 2.466 179.382 176.870 0.078 0.000 1.076 42 L CA 1.897 56.853 54.840 0.193 0.000 0.749 42 L CB -0.794 41.384 42.059 0.198 0.000 0.893 42 L HN 0.417 nan 8.230 nan 0.000 0.432 43 H N -1.794 117.240 119.070 -0.061 0.000 2.421 43 H HA -0.076 4.476 4.556 -0.006 0.000 0.298 43 H C 2.030 177.308 175.328 -0.084 0.000 1.087 43 H CA 1.482 57.487 56.048 -0.071 0.000 1.330 43 H CB -0.155 29.571 29.762 -0.060 0.000 1.388 43 H HN 0.225 nan 8.280 nan 0.000 0.526 44 M N -0.214 119.397 119.600 0.018 0.000 2.374 44 M HA -0.044 4.433 4.480 -0.005 0.000 0.264 44 M C 1.466 177.721 176.300 -0.075 0.000 1.067 44 M CA 1.072 56.353 55.300 -0.031 0.000 1.103 44 M CB -0.474 32.092 32.600 -0.057 0.000 1.402 44 M HN 0.291 nan 8.290 nan 0.000 0.444 45 L N -1.393 119.753 121.223 -0.129 0.000 2.567 45 L HA 0.015 4.352 4.340 -0.005 0.000 0.225 45 L C 1.333 178.115 176.870 -0.147 0.000 1.119 45 L CA 0.050 54.779 54.840 -0.184 0.000 0.871 45 L CB -0.159 41.681 42.059 -0.364 0.000 1.036 45 L HN 0.195 nan 8.230 nan 0.000 0.459 46 K N 0.976 121.302 120.400 -0.124 0.000 2.711 46 K HA 0.293 4.610 4.320 -0.005 0.000 0.305 46 K C -0.585 175.964 176.600 -0.085 0.000 0.974 46 K CA -0.276 55.941 56.287 -0.116 0.000 1.394 46 K CB 0.277 32.674 32.500 -0.172 0.000 1.670 46 K HN -0.024 nan 8.250 nan 0.000 0.748 47 D N -0.009 120.341 120.400 -0.083 0.000 3.595 47 D HA 0.297 4.934 4.640 -0.005 0.000 0.253 47 D C -1.660 174.605 176.300 -0.057 0.000 1.395 47 D CA -0.326 53.638 54.000 -0.060 0.000 0.820 47 D CB 0.239 41.010 40.800 -0.047 0.000 1.431 47 D HN 0.259 nan 8.370 nan 0.000 0.690 56 T N -1.093 113.425 114.554 -0.060 0.000 3.129 56 T HA 0.247 4.594 4.350 -0.005 0.000 0.251 56 T C 0.452 175.146 174.700 -0.011 0.000 1.117 56 T CA 0.179 62.306 62.100 0.044 0.000 1.034 56 T CB -0.282 68.621 68.868 0.057 0.000 0.968 56 T HN -0.114 nan 8.240 nan 0.000 0.526 57 L N 2.771 123.869 121.223 -0.208 0.000 2.281 57 L HA 0.404 4.741 4.340 -0.005 0.000 0.285 57 L C -0.486 176.126 176.870 -0.431 0.000 1.074 57 L CA -0.163 54.567 54.840 -0.184 0.000 0.817 57 L CB 0.088 42.074 42.059 -0.120 0.000 1.168 57 L HN 0.280 nan 8.230 nan 0.000 0.434 58 H N 2.745 121.818 119.070 0.005 0.000 2.569 58 H HA 0.337 4.889 4.556 -0.006 0.000 0.247 58 H C -2.034 173.296 175.328 0.004 0.000 1.346 58 H CA -1.407 54.639 56.048 -0.003 0.000 1.502 58 H CB 0.233 29.999 29.762 0.007 0.000 1.512 58 H HN 0.502 nan 8.280 nan 0.000 0.502 59 P HA -0.006 nan 4.420 nan 0.000 0.272 59 P C 1.172 178.497 177.300 0.042 0.000 1.240 59 P CA -0.256 62.867 63.100 0.038 0.000 0.791 59 P CB 1.264 32.963 31.700 -0.002 0.000 0.978 60 T N -2.286 112.301 114.554 0.055 0.000 2.803 60 T HA -0.038 4.309 4.350 -0.005 0.000 0.269 60 T C 0.895 175.621 174.700 0.044 0.000 1.052 60 T CA 1.033 63.186 62.100 0.088 0.000 1.136 60 T CB -0.559 68.380 68.868 0.118 0.000 0.864 60 T HN 0.732 nan 8.240 nan 0.000 0.467 61 S N -0.441 115.224 115.700 -0.059 0.000 2.537 61 S HA 0.590 5.057 4.470 -0.005 0.000 0.271 61 S C -2.032 172.437 174.600 -0.218 0.000 1.148 61 S CA -1.186 56.854 58.200 -0.267 0.000 0.868 61 S CB 2.291 65.275 63.200 -0.360 0.000 1.115 61 S HN 0.429 nan 8.310 nan 0.000 0.461 62 E N 0.776 120.810 120.200 -0.277 0.000 2.224 62 E HA 0.510 4.857 4.350 -0.005 0.000 0.265 62 E C -1.245 175.231 176.600 -0.207 0.000 0.878 62 E CA -0.595 55.702 56.400 -0.172 0.000 0.759 62 E CB 2.275 31.920 29.700 -0.091 0.000 1.164 62 E HN 0.705 nan 8.360 nan 0.000 0.414 63 E N 3.762 123.871 120.200 -0.151 0.000 2.238 63 E HA 0.532 4.879 4.350 -0.005 0.000 0.267 63 E C -1.580 174.982 176.600 -0.064 0.000 0.887 63 E CA -0.796 55.530 56.400 -0.123 0.000 0.769 63 E CB 1.644 31.274 29.700 -0.117 0.000 1.187 63 E HN 0.420 nan 8.360 nan 0.000 0.416 64 L N 3.366 124.588 121.223 -0.001 0.000 2.410 64 L HA 0.571 4.908 4.340 -0.005 0.000 0.270 64 L C -1.223 175.748 176.870 0.168 0.000 0.983 64 L CA -0.367 54.503 54.840 0.050 0.000 0.822 64 L CB 2.084 44.152 42.059 0.016 0.000 1.285 64 L HN 0.745 nan 8.230 nan 0.000 0.409 65 T N 2.585 117.207 114.554 0.114 0.000 2.824 65 T HA 0.679 5.026 4.350 -0.005 0.000 0.282 65 T C -0.571 174.210 174.700 0.136 0.000 0.993 65 T CA -0.530 61.643 62.100 0.122 0.000 0.967 65 T CB 1.424 70.322 68.868 0.051 0.000 0.960 65 T HN 0.434 nan 8.240 nan 0.000 0.441 66 I N 2.989 123.672 120.570 0.190 0.000 2.468 66 I HA 0.573 4.740 4.170 -0.005 0.000 0.284 66 I C 0.958 177.147 176.117 0.120 0.000 1.038 66 I CA -0.802 60.598 61.300 0.166 0.000 1.083 66 I CB 1.114 39.261 38.000 0.244 0.000 1.223 66 I HN 1.151 nan 8.210 nan 0.000 0.443 67 A N 5.262 128.126 122.820 0.074 0.000 5.308 67 A HA -0.268 4.049 4.320 -0.005 0.000 0.321 67 A C 1.558 179.153 177.584 0.018 0.000 1.849 67 A CA 1.391 53.452 52.037 0.041 0.000 0.713 67 A CB -1.881 17.143 19.000 0.041 0.000 1.360 67 A HN 1.064 nan 8.150 nan 0.000 0.384 68 G N -1.960 106.838 108.800 -0.003 0.000 2.985 68 G HA2 0.426 4.383 3.960 -0.005 0.000 0.209 68 G HA3 0.426 4.383 3.960 -0.005 0.000 0.209 68 G C 0.435 175.307 174.900 -0.046 0.000 1.165 68 G CA 0.846 45.931 45.100 -0.025 0.000 0.776 68 G HN 0.468 nan 8.290 nan 0.000 0.541 69 M N 0.986 120.558 119.600 -0.046 0.000 2.363 69 M HA 0.460 4.937 4.480 -0.005 0.000 0.343 69 M C -0.607 175.543 176.300 -0.251 0.000 1.165 69 M CA -0.198 54.987 55.300 -0.192 0.000 1.046 69 M CB 1.346 33.826 32.600 -0.200 0.000 1.648 69 M HN -0.215 nan 8.290 nan 0.000 0.452 70 T N 3.216 117.514 114.554 -0.425 0.000 2.861 70 T HA 0.760 5.107 4.350 -0.005 0.000 0.287 70 T C -1.162 173.237 174.700 -0.502 0.000 1.003 70 T CA -0.333 61.611 62.100 -0.261 0.000 0.977 70 T CB 0.971 69.802 68.868 -0.062 0.000 0.996 70 T HN 0.311 nan 8.240 nan 0.000 0.448 71 F N 1.289 121.190 119.950 -0.082 0.000 2.518 71 F HA 0.622 5.147 4.527 -0.003 0.000 0.323 71 F C 0.481 176.067 175.800 -0.357 0.000 1.129 71 F CA -0.777 57.053 58.000 -0.284 0.000 0.920 71 F CB 2.251 41.002 39.000 -0.414 0.000 1.160 71 F HN 0.352 nan 8.300 nan 0.000 0.440 72 T N 0.645 115.064 114.554 -0.225 0.000 2.886 72 T HA 0.554 4.901 4.350 -0.005 0.000 0.292 72 T C -0.380 174.094 174.700 -0.377 0.000 1.012 72 T CA -0.932 61.003 62.100 -0.276 0.000 0.982 72 T CB 1.762 70.530 68.868 -0.166 0.000 1.018 72 T HN 0.648 nan 8.240 nan 0.000 0.451 73 T N 0.262 114.535 114.554 -0.468 0.000 2.902 73 T HA 0.827 5.174 4.350 -0.005 0.000 0.283 73 T C -0.896 173.409 174.700 -0.659 0.000 1.009 73 T CA -0.692 61.208 62.100 -0.333 0.000 1.051 73 T CB 0.506 69.294 68.868 -0.132 0.000 0.999 73 T HN 0.419 nan 8.240 nan 0.000 0.474 74 F N 0.413 120.326 119.950 -0.062 0.000 2.588 74 F HA 0.347 4.872 4.527 -0.003 0.000 0.318 74 F C -0.519 175.192 175.800 -0.148 0.000 1.155 74 F CA -1.151 56.791 58.000 -0.096 0.000 0.967 74 F CB 2.077 40.997 39.000 -0.133 0.000 1.236 74 F HN 0.499 nan 8.300 nan 0.000 0.455 75 D N 4.104 124.507 120.400 0.006 0.000 2.277 75 D HA 0.455 5.092 4.640 -0.005 0.000 0.249 75 D C -0.390 175.885 176.300 -0.042 0.000 1.134 75 D CA 0.071 53.986 54.000 -0.142 0.000 0.863 75 D CB 1.639 42.148 40.800 -0.485 0.000 1.143 75 D HN 0.342 nan 8.370 nan 0.000 0.458 76 L N 0.919 122.148 121.223 0.010 0.000 2.325 76 L HA 0.632 4.969 4.340 -0.005 0.000 0.278 76 L C 0.784 177.756 176.870 0.169 0.000 1.023 76 L CA -0.766 54.135 54.840 0.102 0.000 0.811 76 L CB 1.805 43.916 42.059 0.086 0.000 1.249 76 L HN 0.566 nan 8.230 nan 0.000 0.431 77 G N 1.307 110.226 108.800 0.199 0.000 3.055 77 G HA2 0.259 4.216 3.960 -0.005 0.000 0.654 77 G HA3 0.259 4.216 3.960 -0.005 0.000 0.654 77 G C 0.443 175.444 174.900 0.169 0.000 1.134 77 G CA -0.168 45.031 45.100 0.166 0.000 1.049 77 G HN 1.287 nan 8.290 nan 0.000 0.458 78 G N 0.904 109.739 108.800 0.058 0.000 2.143 78 G HA2 -0.103 3.854 3.960 -0.005 0.000 0.249 78 G HA3 -0.103 3.854 3.960 -0.005 0.000 0.249 78 G C 0.081 174.778 174.900 -0.340 0.000 0.981 78 G CA 0.943 45.971 45.100 -0.118 0.000 0.665 78 G HN 1.981 nan 8.290 nan 0.000 0.528 79 H N -0.578 118.523 119.070 0.051 0.000 2.716 79 H HA 0.499 5.051 4.556 -0.006 0.000 0.260 79 H C 1.691 177.066 175.328 0.078 0.000 1.280 79 H CA -0.721 55.364 56.048 0.062 0.000 1.506 79 H CB 0.383 30.189 29.762 0.074 0.000 1.514 79 H HN 0.171 nan 8.280 nan 0.000 0.502 80 I N 0.343 120.981 120.570 0.114 0.000 2.127 80 I HA -0.345 3.822 4.170 -0.005 0.000 0.241 80 I C 2.620 178.810 176.117 0.122 0.000 1.075 80 I CA 1.532 62.891 61.300 0.099 0.000 1.334 80 I CB -0.045 37.989 38.000 0.057 0.000 1.040 80 I HN 0.585 nan 8.210 nan 0.000 0.405 81 Q N 0.879 120.756 119.800 0.129 0.000 2.061 81 Q HA -0.249 4.088 4.340 -0.005 0.000 0.204 81 Q C 2.302 178.405 176.000 0.173 0.000 0.984 81 Q CA 2.282 58.164 55.803 0.132 0.000 0.846 81 Q CB -0.145 28.669 28.738 0.125 0.000 0.902 81 Q HN 0.566 nan 8.270 nan 0.000 0.421 82 A N 0.672 123.626 122.820 0.224 0.000 1.930 82 A HA -0.180 4.137 4.320 -0.005 0.000 0.217 82 A C 2.055 179.790 177.584 0.251 0.000 1.175 82 A CA 1.423 53.634 52.037 0.290 0.000 0.627 82 A CB -0.579 18.589 19.000 0.280 0.000 0.815 82 A HN 0.402 nan 8.150 nan 0.000 0.443 83 R N -0.392 120.237 120.500 0.216 0.000 2.096 83 R HA -0.101 4.236 4.340 -0.005 0.000 0.235 83 R C 2.329 178.715 176.300 0.143 0.000 1.127 83 R CA 1.409 57.639 56.100 0.216 0.000 0.968 83 R CB -0.195 30.217 30.300 0.187 0.000 0.861 83 R HN 0.535 nan 8.270 nan 0.000 0.440 84 R N -0.366 120.196 120.500 0.103 0.000 2.066 84 R HA -0.066 4.271 4.340 -0.005 0.000 0.232 84 R C 2.295 178.612 176.300 0.028 0.000 1.131 84 R CA 1.555 57.686 56.100 0.051 0.000 0.955 84 R CB -0.340 29.994 30.300 0.056 0.000 0.851 84 R HN 0.078 nan 8.270 nan 0.000 0.432 85 V N 0.795 120.754 119.914 0.075 0.000 2.343 85 V HA -0.281 3.836 4.120 -0.005 0.000 0.247 85 V C 2.058 178.113 176.094 -0.065 0.000 1.051 85 V CA 1.752 64.100 62.300 0.081 0.000 1.036 85 V CB -0.732 31.245 31.823 0.256 0.000 0.654 85 V HN 0.563 nan 8.190 nan 0.000 0.451 86 W N 1.420 122.405 121.300 -0.525 0.000 2.333 86 W HA -0.229 4.438 4.660 0.011 0.000 0.316 86 W C 2.361 178.705 176.519 -0.290 0.000 1.215 86 W CA 1.778 58.632 57.345 -0.818 0.000 1.278 86 W CB -0.154 28.860 29.460 -0.744 0.000 1.154 86 W HN 0.187 nan 8.180 nan 0.000 0.486 87 K N 0.068 120.190 120.400 -0.462 0.000 2.152 87 K HA -0.195 4.122 4.320 -0.005 0.000 0.206 87 K C 1.476 177.857 176.600 -0.365 0.000 1.048 87 K CA 1.595 57.562 56.287 -0.533 0.000 0.933 87 K CB -0.366 31.979 32.500 -0.259 0.000 0.721 87 K HN 0.160 nan 8.250 nan 0.000 0.447 88 N N -0.268 118.318 118.700 -0.191 0.000 2.457 88 N HA -0.117 4.620 4.740 -0.005 0.000 0.180 88 N C 1.280 176.780 175.510 -0.017 0.000 1.050 88 N CA 0.773 53.771 53.050 -0.086 0.000 0.906 88 N CB 0.025 38.504 38.487 -0.013 0.000 0.968 88 N HN 0.231 nan 8.380 nan 0.000 0.445 89 Y N 0.934 121.103 120.300 -0.219 0.000 2.476 89 Y HA 0.185 4.725 4.550 -0.017 0.000 0.283 89 Y C 1.782 177.560 175.900 -0.203 0.000 1.109 89 Y CA -0.043 57.992 58.100 -0.109 0.000 1.246 89 Y CB -0.203 38.308 38.460 0.085 0.000 1.068 89 Y HN -0.199 nan 8.280 nan 0.000 0.552 90 L N 1.510 122.397 121.223 -0.560 0.000 2.030 90 L HA -0.270 4.067 4.340 -0.005 0.000 0.222 90 L C -0.380 176.268 176.870 -0.369 0.000 1.082 90 L CA 2.692 57.120 54.840 -0.686 0.000 0.785 90 L CB -1.970 39.580 42.059 -0.847 0.000 0.895 90 L HN 0.174 nan 8.230 nan 0.000 0.439 91 P HA -0.151 nan 4.420 nan 0.000 0.226 91 P C 0.767 177.964 177.300 -0.170 0.000 1.146 91 P CA 1.870 64.859 63.100 -0.184 0.000 0.773 91 P CB 0.021 31.637 31.700 -0.139 0.000 0.772 92 A N -0.250 122.423 122.820 -0.245 0.000 2.343 92 A HA 0.248 4.565 4.320 -0.005 0.000 0.223 92 A C 1.305 178.720 177.584 -0.281 0.000 1.214 92 A CA -0.380 51.518 52.037 -0.231 0.000 0.900 92 A CB -0.653 18.233 19.000 -0.190 0.000 0.942 92 A HN 0.284 nan 8.150 nan 0.000 0.507 93 I N -3.531 116.847 120.570 -0.320 0.000 2.764 93 I HA 0.318 4.485 4.170 -0.005 0.000 0.294 93 I C 0.278 176.348 176.117 -0.079 0.000 1.045 93 I CA -0.508 60.669 61.300 -0.205 0.000 1.340 93 I CB 0.654 38.595 38.000 -0.099 0.000 1.436 93 I HN -0.027 nan 8.210 nan 0.000 0.567 94 N N 2.583 121.263 118.700 -0.033 0.000 2.210 94 N HA 0.271 5.008 4.740 -0.005 0.000 0.203 94 N C 0.210 175.737 175.510 0.028 0.000 1.175 94 N CA 0.130 53.174 53.050 -0.009 0.000 0.894 94 N CB 1.581 40.057 38.487 -0.018 0.000 1.041 94 N HN 0.899 nan 8.380 nan 0.000 0.506 95 G N 0.551 109.391 108.800 0.066 0.000 2.702 95 G HA2 0.607 4.564 3.960 -0.005 0.000 0.296 95 G HA3 0.607 4.564 3.960 -0.005 0.000 0.296 95 G C -1.678 173.324 174.900 0.170 0.000 1.463 95 G CA -0.502 44.661 45.100 0.105 0.000 0.890 95 G HN -0.031 nan 8.290 nan 0.000 0.534 96 I N 0.782 121.465 120.570 0.189 0.000 2.465 96 I HA 0.464 4.631 4.170 -0.005 0.000 0.291 96 I C -0.516 175.733 176.117 0.220 0.000 1.014 96 I CA -1.176 60.263 61.300 0.233 0.000 1.093 96 I CB 2.490 40.633 38.000 0.239 0.000 1.267 96 I HN 0.173 nan 8.210 nan 0.000 0.431 97 V N 6.388 126.449 119.914 0.246 0.000 2.350 97 V HA 0.314 4.431 4.120 -0.005 0.000 0.285 97 V C -0.780 175.418 176.094 0.174 0.000 1.014 97 V CA -0.568 61.808 62.300 0.127 0.000 0.831 97 V CB 1.377 33.171 31.823 -0.050 0.000 1.000 97 V HN 0.443 nan 8.190 nan 0.000 0.433 98 F N 6.476 126.448 119.950 0.037 0.000 2.361 98 F HA 0.695 5.217 4.527 -0.007 0.000 0.364 98 F C -0.539 175.280 175.800 0.033 0.000 1.117 98 F CA -0.654 57.374 58.000 0.048 0.000 1.071 98 F CB 1.030 40.079 39.000 0.081 0.000 1.188 98 F HN 0.291 nan 8.300 nan 0.000 0.464 99 L N 6.429 127.416 121.223 -0.393 0.000 2.312 99 L HA 0.573 4.910 4.340 -0.005 0.000 0.281 99 L C -0.634 176.041 176.870 -0.325 0.000 1.070 99 L CA -0.537 54.145 54.840 -0.264 0.000 0.805 99 L CB 1.505 43.437 42.059 -0.211 0.000 1.174 99 L HN 0.324 nan 8.230 nan 0.000 0.434 100 V N 1.433 121.285 119.914 -0.105 0.000 2.540 100 V HA 0.289 4.406 4.120 -0.005 0.000 0.302 100 V C -0.578 175.496 176.094 -0.034 0.000 1.035 100 V CA -0.788 61.498 62.300 -0.024 0.000 0.873 100 V CB 1.914 33.759 31.823 0.037 0.000 0.992 100 V HN 0.655 nan 8.190 nan 0.000 0.428 101 D N 2.961 123.355 120.400 -0.010 0.000 2.374 101 D HA 0.122 4.759 4.640 -0.005 0.000 0.240 101 D C 0.904 177.209 176.300 0.009 0.000 1.229 101 D CA -0.135 53.866 54.000 0.001 0.000 0.895 101 D CB 1.022 41.832 40.800 0.016 0.000 1.046 101 D HN 0.599 nan 8.370 nan 0.000 0.498 102 C N 3.208 122.500 119.300 -0.014 0.000 2.491 102 C HA 0.103 4.560 4.460 -0.005 0.000 0.277 102 C C 2.141 177.147 174.990 0.027 0.000 1.455 102 C CA 0.655 59.650 59.018 -0.037 0.000 1.758 102 C CB -1.324 26.379 27.740 -0.061 0.000 1.745 102 C HN 0.736 nan 8.230 nan 0.000 0.558 103 A N -0.720 122.148 122.820 0.080 0.000 2.267 103 A HA 0.076 4.393 4.320 -0.005 0.000 0.213 103 A C 0.731 178.446 177.584 0.217 0.000 1.192 103 A CA 0.529 52.658 52.037 0.153 0.000 0.851 103 A CB -0.110 18.939 19.000 0.081 0.000 0.881 103 A HN 0.461 nan 8.150 nan 0.000 0.494 104 D N -0.479 120.027 120.400 0.176 0.000 2.518 104 D HA 0.248 4.885 4.640 -0.005 0.000 0.230 104 D C 0.484 176.918 176.300 0.223 0.000 1.138 104 D CA -0.360 53.741 54.000 0.167 0.000 0.964 104 D CB 0.036 40.893 40.800 0.094 0.000 1.011 104 D HN 0.309 nan 8.370 nan 0.000 0.517 105 H N 1.517 120.607 119.070 0.034 0.000 2.387 105 H HA -0.069 4.484 4.556 -0.005 0.000 0.299 105 H C 1.390 176.748 175.328 0.051 0.000 1.090 105 H CA 1.201 57.274 56.048 0.042 0.000 1.332 105 H CB 0.268 30.049 29.762 0.031 0.000 1.386 105 H HN 0.516 nan 8.280 nan 0.000 0.516 106 E N 0.314 120.619 120.200 0.176 0.000 2.204 106 E HA -0.118 4.229 4.350 -0.005 0.000 0.195 106 E C 1.425 178.083 176.600 0.097 0.000 0.990 106 E CA 0.742 57.208 56.400 0.110 0.000 0.821 106 E CB 0.064 29.809 29.700 0.074 0.000 0.750 106 E HN 0.458 nan 8.360 nan 0.000 0.477 107 R N 0.059 120.622 120.500 0.105 0.000 2.393 107 R HA 0.195 4.532 4.340 -0.005 0.000 0.244 107 R C 1.891 178.270 176.300 0.132 0.000 0.920 107 R CA -0.170 55.991 56.100 0.100 0.000 1.076 107 R CB 0.261 30.614 30.300 0.088 0.000 1.119 107 R HN 0.117 nan 8.270 nan 0.000 0.524 108 L N 0.513 121.824 121.223 0.147 0.000 2.042 108 L HA -0.224 4.113 4.340 -0.005 0.000 0.210 108 L C 2.206 179.208 176.870 0.219 0.000 1.076 108 L CA 1.139 56.111 54.840 0.221 0.000 0.749 108 L CB -0.356 41.804 42.059 0.167 0.000 0.893 108 L HN 0.221 nan 8.230 nan 0.000 0.432 109 L N 0.278 121.576 121.223 0.125 0.000 2.017 109 L HA -0.237 4.100 4.340 -0.005 0.000 0.208 109 L C 2.501 179.387 176.870 0.027 0.000 1.073 109 L CA 1.960 56.837 54.840 0.061 0.000 0.745 109 L CB -0.621 41.467 42.059 0.049 0.000 0.894 109 L HN 0.300 nan 8.230 nan 0.000 0.432 110 E N -1.377 118.858 120.200 0.058 0.000 2.118 110 E HA -0.254 4.093 4.350 -0.005 0.000 0.195 110 E C 2.240 178.883 176.600 0.072 0.000 0.992 110 E CA 1.333 57.766 56.400 0.055 0.000 0.804 110 E CB -0.216 29.526 29.700 0.069 0.000 0.741 110 E HN 0.561 nan 8.360 nan 0.000 0.458 111 S N 0.194 115.970 115.700 0.128 0.000 2.368 111 S HA -0.199 4.268 4.470 -0.005 0.000 0.225 111 S C 1.976 176.590 174.600 0.022 0.000 1.030 111 S CA 1.622 59.965 58.200 0.238 0.000 0.999 111 S CB -0.262 63.190 63.200 0.420 0.000 0.844 111 S HN 0.307 nan 8.310 nan 0.000 0.459 112 K N 0.610 120.804 120.400 -0.342 0.000 2.063 112 K HA -0.149 4.168 4.320 -0.005 0.000 0.208 112 K C 1.963 178.316 176.600 -0.412 0.000 1.048 112 K CA 1.755 57.536 56.287 -0.843 0.000 0.928 112 K CB -0.229 31.830 32.500 -0.735 0.000 0.713 112 K HN 0.518 nan 8.250 nan 0.000 0.442 113 E N 0.246 120.331 120.200 -0.192 0.000 2.085 113 E HA -0.188 4.159 4.350 -0.005 0.000 0.194 113 E C 1.984 178.538 176.600 -0.077 0.000 0.994 113 E CA 1.032 57.368 56.400 -0.107 0.000 0.801 113 E CB 0.034 29.711 29.700 -0.038 0.000 0.743 113 E HN 0.333 nan 8.360 nan 0.000 0.453 114 E N 0.688 120.879 120.200 -0.016 0.000 2.106 114 E HA -0.158 4.189 4.350 -0.005 0.000 0.192 114 E C 2.185 178.733 176.600 -0.086 0.000 0.984 114 E CA 0.526 56.963 56.400 0.061 0.000 0.806 114 E CB -0.181 29.669 29.700 0.250 0.000 0.750 114 E HN 0.168 nan 8.360 nan 0.000 0.458 115 L N 1.808 122.811 121.223 -0.366 0.000 2.056 115 L HA -0.129 4.208 4.340 -0.005 0.000 0.207 115 L C 1.519 178.182 176.870 -0.345 0.000 1.078 115 L CA 1.792 56.223 54.840 -0.682 0.000 0.749 115 L CB -0.380 41.100 42.059 -0.965 0.000 0.901 115 L HN -0.113 nan 8.230 nan 0.000 0.433 116 D N -1.081 119.158 120.400 -0.269 0.000 2.144 116 D HA -0.190 4.447 4.640 -0.005 0.000 0.199 116 D C 2.323 178.567 176.300 -0.094 0.000 0.984 116 D CA 1.449 55.350 54.000 -0.165 0.000 0.834 116 D CB -0.123 40.592 40.800 -0.142 0.000 0.955 116 D HN 0.412 nan 8.370 nan 0.000 0.465 117 S N -0.218 115.443 115.700 -0.065 0.000 2.368 117 S HA -0.070 4.397 4.470 -0.005 0.000 0.225 117 S C 2.112 176.724 174.600 0.019 0.000 1.030 117 S CA 0.558 58.754 58.200 -0.006 0.000 0.999 117 S CB -0.191 63.030 63.200 0.034 0.000 0.844 117 S HN 0.172 nan 8.310 nan 0.000 0.459 118 L N 0.599 121.833 121.223 0.018 0.000 2.056 118 L HA -0.028 4.309 4.340 -0.005 0.000 0.207 118 L C 2.565 179.449 176.870 0.023 0.000 1.078 118 L CA 1.258 56.141 54.840 0.072 0.000 0.749 118 L CB -0.418 41.682 42.059 0.070 0.000 0.901 118 L HN 0.381 nan 8.230 nan 0.000 0.433 119 M N -0.850 118.729 119.600 -0.035 0.000 2.557 119 M HA -0.075 4.402 4.480 -0.005 0.000 0.259 119 M C 1.738 178.024 176.300 -0.023 0.000 1.086 119 M CA 1.464 56.744 55.300 -0.033 0.000 1.096 119 M CB -0.375 32.187 32.600 -0.063 0.000 1.424 119 M HN 0.369 nan 8.290 nan 0.000 0.488 120 T N -4.189 110.353 114.554 -0.021 0.000 3.054 120 T HA 0.071 4.418 4.350 -0.005 0.000 0.255 120 T C 0.439 175.130 174.700 -0.015 0.000 1.035 120 T CA -0.379 61.709 62.100 -0.019 0.000 0.941 120 T CB -0.030 68.825 68.868 -0.022 0.000 1.026 120 T HN 0.113 nan 8.240 nan 0.000 0.533 121 D N 2.212 122.607 120.400 -0.009 0.000 2.338 121 D HA 0.098 4.735 4.640 -0.005 0.000 0.255 121 D C 0.845 177.129 176.300 -0.027 0.000 1.237 121 D CA 0.014 54.003 54.000 -0.019 0.000 0.883 121 D CB 1.048 41.838 40.800 -0.016 0.000 1.087 121 D HN 0.392 nan 8.370 nan 0.000 0.485 122 E N 1.496 121.676 120.200 -0.032 0.000 2.160 122 E HA -0.153 4.194 4.350 -0.005 0.000 0.195 122 E C 1.506 178.081 176.600 -0.041 0.000 0.991 122 E CA 1.132 57.512 56.400 -0.032 0.000 0.810 122 E CB 0.184 29.866 29.700 -0.031 0.000 0.742 122 E HN 0.509 nan 8.360 nan 0.000 0.466 123 T N 1.427 115.947 114.554 -0.057 0.000 2.881 123 T HA -0.111 4.236 4.350 -0.005 0.000 0.270 123 T C 1.707 176.366 174.700 -0.070 0.000 1.068 123 T CA 1.165 63.220 62.100 -0.074 0.000 1.131 123 T CB -0.168 68.634 68.868 -0.110 0.000 0.871 123 T HN 0.347 nan 8.240 nan 0.000 0.479 124 I N -1.991 118.549 120.570 -0.051 0.000 3.833 124 I HA 0.635 4.802 4.170 -0.005 0.000 0.328 124 I C 1.832 177.944 176.117 -0.008 0.000 1.554 124 I CA -0.541 60.743 61.300 -0.027 0.000 1.116 124 I CB -0.136 37.864 38.000 0.001 0.000 1.182 124 I HN -0.054 nan 8.210 nan 0.000 0.459 125 A N 2.042 124.851 122.820 -0.018 0.000 2.032 125 A HA -0.166 4.151 4.320 -0.005 0.000 0.221 125 A C 1.751 179.325 177.584 -0.016 0.000 1.165 125 A CA 1.848 53.876 52.037 -0.015 0.000 0.645 125 A CB -0.544 18.444 19.000 -0.020 0.000 0.807 125 A HN 0.638 nan 8.150 nan 0.000 0.453 126 N N -0.623 118.065 118.700 -0.021 0.000 2.236 126 N HA 0.121 4.858 4.740 -0.005 0.000 0.196 126 N C -0.269 175.223 175.510 -0.031 0.000 1.114 126 N CA 0.106 53.138 53.050 -0.029 0.000 0.859 126 N CB 0.630 39.099 38.487 -0.031 0.000 0.982 126 N HN 0.211 nan 8.380 nan 0.000 0.493 127 V N 3.677 123.586 119.914 -0.009 0.000 2.479 127 V HA 0.142 4.260 4.120 -0.005 0.000 0.281 127 V C -2.013 174.092 176.094 0.017 0.000 1.031 127 V CA -1.199 61.107 62.300 0.009 0.000 1.038 127 V CB 0.720 32.569 31.823 0.042 0.000 0.981 127 V HN -0.051 nan 8.190 nan 0.000 0.478 128 P HA 0.212 nan 4.420 nan 0.000 0.266 128 P C -0.536 176.844 177.300 0.134 0.000 1.195 128 P CA 0.253 63.355 63.100 0.004 0.000 0.768 128 P CB 0.446 32.089 31.700 -0.096 0.000 0.838 129 I N 3.253 123.961 120.570 0.230 0.000 2.418 129 I HA 0.276 4.443 4.170 -0.005 0.000 0.287 129 I C -0.520 175.802 176.117 0.342 0.000 1.008 129 I CA -0.975 60.469 61.300 0.241 0.000 1.104 129 I CB 1.636 39.723 38.000 0.145 0.000 1.264 129 I HN 0.142 nan 8.210 nan 0.000 0.438 130 L N 8.699 130.113 121.223 0.318 0.000 2.280 130 L HA 0.586 4.923 4.340 -0.005 0.000 0.287 130 L C -0.824 176.144 176.870 0.163 0.000 1.023 130 L CA 0.051 55.050 54.840 0.264 0.000 0.819 130 L CB 0.844 43.037 42.059 0.223 0.000 1.212 130 L HN 0.396 nan 8.230 nan 0.000 0.420 131 I N 6.284 126.931 120.570 0.129 0.000 2.315 131 I HA 0.280 4.447 4.170 -0.005 0.000 0.291 131 I C -0.522 175.663 176.117 0.113 0.000 1.006 131 I CA -0.359 61.042 61.300 0.169 0.000 1.265 131 I CB 1.092 39.175 38.000 0.137 0.000 1.387 131 I HN 0.488 nan 8.210 nan 0.000 0.475 132 L N 6.200 127.481 121.223 0.096 0.000 2.265 132 L HA 0.437 4.774 4.340 -0.005 0.000 0.289 132 L C 0.721 177.602 176.870 0.019 0.000 1.033 132 L CA -0.514 54.362 54.840 0.059 0.000 0.814 132 L CB 1.350 43.422 42.059 0.022 0.000 1.203 132 L HN 0.693 nan 8.230 nan 0.000 0.423 133 G N 2.227 111.027 108.800 -0.000 0.000 2.639 133 G HA2 0.107 4.064 3.960 -0.005 0.000 0.312 133 G HA3 0.107 4.064 3.960 -0.005 0.000 0.312 133 G C -0.179 174.712 174.900 -0.014 0.000 0.911 133 G CA -0.286 44.784 45.100 -0.050 0.000 1.410 133 G HN 0.555 nan 8.290 nan 0.000 0.469 134 N N 1.214 119.905 118.700 -0.014 0.000 2.463 134 N HA 0.269 5.006 4.740 -0.005 0.000 0.270 134 N C 0.721 176.233 175.510 0.005 0.000 1.205 134 N CA -0.429 52.623 53.050 0.004 0.000 0.974 134 N CB 0.478 38.957 38.487 -0.013 0.000 1.197 134 N HN 0.485 nan 8.380 nan 0.000 0.504 135 K N 0.412 120.823 120.400 0.019 0.000 3.251 135 K HA -0.138 4.179 4.320 -0.005 0.000 0.282 135 K C 0.847 177.460 176.600 0.023 0.000 1.201 135 K CA 0.799 57.099 56.287 0.021 0.000 0.827 135 K CB -2.139 30.372 32.500 0.017 0.000 1.286 135 K HN 0.663 nan 8.250 nan 0.000 0.503 136 I N -1.343 119.241 120.570 0.023 0.000 2.916 136 I HA -0.172 3.995 4.170 -0.005 0.000 0.267 136 I C 1.789 177.919 176.117 0.021 0.000 1.263 136 I CA 1.547 62.859 61.300 0.019 0.000 1.471 136 I CB -0.330 37.681 38.000 0.017 0.000 1.089 136 I HN 0.170 nan 8.210 nan 0.000 0.468 137 D N 1.370 121.784 120.400 0.024 0.000 2.312 137 D HA -0.115 4.522 4.640 -0.005 0.000 0.211 137 D C 0.818 177.129 176.300 0.019 0.000 0.964 137 D CA 0.256 54.269 54.000 0.021 0.000 0.877 137 D CB -0.175 40.638 40.800 0.021 0.000 0.924 137 D HN 0.401 nan 8.370 nan 0.000 0.515 138 R N 1.737 122.250 120.500 0.022 0.000 2.389 138 R HA 0.130 4.467 4.340 -0.005 0.000 0.295 138 R C -1.273 175.042 176.300 0.026 0.000 1.075 138 R CA -1.230 54.883 56.100 0.022 0.000 1.005 138 R CB 0.962 31.279 30.300 0.027 0.000 0.987 138 R HN 0.076 nan 8.270 nan 0.000 0.452 139 P HA -0.202 nan 4.420 nan 0.000 0.217 139 P C 0.622 177.941 177.300 0.033 0.000 1.148 139 P CA 1.430 64.542 63.100 0.020 0.000 0.828 139 P CB 0.259 31.965 31.700 0.010 0.000 0.783 140 E N -0.035 120.189 120.200 0.039 0.000 2.476 140 E HA 0.149 4.496 4.350 -0.005 0.000 0.191 140 E C 0.500 177.214 176.600 0.190 0.000 1.064 140 E CA -0.256 56.188 56.400 0.072 0.000 0.866 140 E CB -0.522 29.169 29.700 -0.017 0.000 0.952 140 E HN 0.055 nan 8.360 nan 0.000 0.492 141 A N 2.462 125.350 122.820 0.114 0.000 2.511 141 A HA 0.341 4.658 4.320 -0.005 0.000 0.242 141 A C 0.841 178.457 177.584 0.054 0.000 1.069 141 A CA -0.487 51.603 52.037 0.088 0.000 0.763 141 A CB -0.296 18.727 19.000 0.038 0.000 1.001 141 A HN 0.486 nan 8.150 nan 0.000 0.498 142 I N 1.117 121.672 120.570 -0.025 0.000 2.882 142 I HA 0.437 4.604 4.170 -0.005 0.000 0.286 142 I C 0.766 176.845 176.117 -0.063 0.000 1.139 142 I CA -0.277 60.974 61.300 -0.081 0.000 1.379 142 I CB 0.743 38.618 38.000 -0.207 0.000 1.410 142 I HN 0.672 nan 8.210 nan 0.000 0.594 143 S N 2.344 118.013 115.700 -0.051 0.000 2.624 143 S HA 0.110 4.577 4.470 -0.005 0.000 0.263 143 S C 0.852 175.405 174.600 -0.077 0.000 1.287 143 S CA -0.111 58.060 58.200 -0.047 0.000 0.990 143 S CB 1.374 64.559 63.200 -0.026 0.000 0.950 143 S HN 0.886 nan 8.310 nan 0.000 0.561 144 E N 0.308 120.460 120.200 -0.079 0.000 2.110 144 E HA -0.214 4.133 4.350 -0.005 0.000 0.193 144 E C 1.946 178.480 176.600 -0.111 0.000 0.988 144 E CA 1.300 57.628 56.400 -0.119 0.000 0.804 144 E CB -0.194 29.429 29.700 -0.129 0.000 0.745 144 E HN 0.872 nan 8.360 nan 0.000 0.458 145 E N 0.541 120.713 120.200 -0.046 0.000 2.077 145 E HA -0.258 4.089 4.350 -0.005 0.000 0.193 145 E C 2.254 178.891 176.600 0.061 0.000 0.989 145 E CA 1.144 57.569 56.400 0.042 0.000 0.800 145 E CB -0.054 29.690 29.700 0.074 0.000 0.746 145 E HN 0.084 nan 8.360 nan 0.000 0.452 146 R N 0.043 120.545 120.500 0.002 0.000 2.092 146 R HA -0.137 4.200 4.340 -0.005 0.000 0.231 146 R C 2.494 178.765 176.300 -0.049 0.000 1.119 146 R CA 1.070 57.166 56.100 -0.007 0.000 0.970 146 R CB -0.251 30.025 30.300 -0.040 0.000 0.864 146 R HN 0.254 nan 8.270 nan 0.000 0.440 147 L N 1.253 122.396 121.223 -0.133 0.000 2.046 147 L HA -0.128 4.209 4.340 -0.005 0.000 0.208 147 L C 2.062 178.804 176.870 -0.213 0.000 1.077 147 L CA 1.763 56.443 54.840 -0.268 0.000 0.747 147 L CB -0.364 41.487 42.059 -0.347 0.000 0.896 147 L HN 0.103 nan 8.230 nan 0.000 0.432 148 R N -0.476 119.926 120.500 -0.164 0.000 2.096 148 R HA -0.139 4.198 4.340 -0.005 0.000 0.235 148 R C 2.090 178.433 176.300 0.071 0.000 1.127 148 R CA 1.638 57.623 56.100 -0.192 0.000 0.968 148 R CB -0.339 29.614 30.300 -0.577 0.000 0.861 148 R HN 0.571 nan 8.270 nan 0.000 0.440 149 E N 0.582 120.923 120.200 0.235 0.000 2.028 149 E HA -0.147 4.200 4.350 -0.005 0.000 0.191 149 E C 2.092 178.801 176.600 0.182 0.000 0.988 149 E CA 1.234 57.797 56.400 0.273 0.000 0.799 149 E CB -0.087 29.719 29.700 0.178 0.000 0.755 149 E HN 0.274 nan 8.360 nan 0.000 0.447 150 M N -0.092 119.600 119.600 0.153 0.000 2.213 150 M HA -0.119 4.358 4.480 -0.005 0.000 0.263 150 M C 1.620 178.138 176.300 0.363 0.000 1.062 150 M CA 1.483 56.908 55.300 0.209 0.000 1.105 150 M CB -0.135 32.575 32.600 0.184 0.000 1.385 150 M HN 0.081 nan 8.290 nan 0.000 0.417 151 F N -0.127 119.826 119.950 0.004 0.000 2.765 151 F HA 0.205 4.729 4.527 -0.005 0.000 0.302 151 F C 1.435 177.227 175.800 -0.014 0.000 1.111 151 F CA -0.209 57.783 58.000 -0.014 0.000 1.359 151 F CB 0.155 39.134 39.000 -0.036 0.000 1.097 151 F HN 0.344 nan 8.300 nan 0.000 0.577 152 G N 1.674 110.585 108.800 0.186 0.000 2.323 152 G HA2 -0.302 3.655 3.960 -0.005 0.000 0.292 152 G HA3 -0.302 3.655 3.960 -0.005 0.000 0.292 152 G C 0.545 175.505 174.900 0.099 0.000 1.040 152 G CA 0.144 45.321 45.100 0.129 0.000 0.942 152 G HN 0.480 nan 8.290 nan 0.000 0.506 153 L N -1.393 119.873 121.223 0.072 0.000 2.607 153 L HA 0.268 4.605 4.340 -0.005 0.000 0.228 153 L C 1.118 177.935 176.870 -0.090 0.000 1.123 153 L CA -0.539 54.283 54.840 -0.030 0.000 0.890 153 L CB 0.045 42.049 42.059 -0.092 0.000 1.103 153 L HN 0.304 nan 8.230 nan 0.000 0.468 154 Y N 0.859 121.153 120.300 -0.010 0.000 2.620 154 Y HA 0.200 4.748 4.550 -0.005 0.000 0.330 154 Y C 1.603 177.494 175.900 -0.016 0.000 1.186 154 Y CA 1.207 59.295 58.100 -0.020 0.000 1.467 154 Y CB 0.536 38.986 38.460 -0.018 0.000 1.262 154 Y HN 0.234 nan 8.280 nan 0.000 0.550 155 G N 2.263 111.124 108.800 0.102 0.000 2.184 155 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.264 155 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.264 155 G C 0.970 175.885 174.900 0.025 0.000 0.975 155 G CA 0.503 45.640 45.100 0.062 0.000 0.642 155 G HN 0.564 nan 8.290 nan 0.000 0.536 156 Q N -0.087 119.712 119.800 -0.001 0.000 2.423 156 Q HA 0.103 4.440 4.340 -0.005 0.000 0.231 156 Q C 1.700 177.683 176.000 -0.029 0.000 0.894 156 Q CA 1.232 57.028 55.803 -0.012 0.000 0.938 156 Q CB 0.061 28.791 28.738 -0.013 0.000 1.079 156 Q HN 0.828 nan 8.270 nan 0.000 0.552 157 T N 0.050 114.563 114.554 -0.069 0.000 2.926 157 T HA 0.140 4.487 4.350 -0.005 0.000 0.307 157 T C 1.178 175.859 174.700 -0.032 0.000 1.059 157 T CA 0.332 62.380 62.100 -0.088 0.000 1.122 157 T CB 1.088 69.845 68.868 -0.186 0.000 0.972 157 T HN 0.216 nan 8.240 nan 0.000 0.545 158 T N -1.963 112.604 114.554 0.022 0.000 3.086 158 T HA 0.508 4.855 4.350 -0.005 0.000 0.250 158 T C 1.013 175.793 174.700 0.133 0.000 1.074 158 T CA -0.036 62.120 62.100 0.094 0.000 0.988 158 T CB -0.451 68.509 68.868 0.153 0.000 0.988 158 T HN 1.765 nan 8.240 nan 0.000 0.530 159 G N 1.303 110.145 108.800 0.070 0.000 3.326 159 G HA2 -0.041 3.916 3.960 -0.005 0.000 0.681 159 G HA3 -0.041 3.916 3.960 -0.005 0.000 0.681 159 G C -0.034 174.948 174.900 0.135 0.000 1.255 159 G CA -0.572 44.578 45.100 0.084 0.000 0.976 159 G HN 0.159 nan 8.290 nan 0.000 0.563 160 K N 0.818 121.197 120.400 -0.034 0.000 2.288 160 K HA 0.081 4.398 4.320 -0.005 0.000 0.201 160 K C 2.087 178.893 176.600 0.343 0.000 1.048 160 K CA 0.740 57.029 56.287 0.003 0.000 0.956 160 K CB 0.171 32.532 32.500 -0.231 0.000 0.746 160 K HN 0.708 nan 8.250 nan 0.000 0.461 161 G N 1.219 110.161 108.800 0.237 0.000 2.529 161 G HA2 -0.018 3.939 3.960 -0.005 0.000 0.277 161 G HA3 -0.018 3.939 3.960 -0.005 0.000 0.277 161 G C -0.365 174.690 174.900 0.259 0.000 1.383 161 G CA -0.522 44.708 45.100 0.218 0.000 1.050 161 G HN 0.227 nan 8.290 nan 0.000 0.526 162 S N -0.781 115.008 115.700 0.148 0.000 2.409 162 S HA 0.513 4.980 4.470 -0.005 0.000 0.308 162 S C -0.626 174.022 174.600 0.081 0.000 1.080 162 S CA -0.668 57.580 58.200 0.080 0.000 1.081 162 S CB 0.979 64.200 63.200 0.035 0.000 1.009 162 S HN 0.562 nan 8.310 nan 0.000 0.502 163 V N 2.815 122.793 119.914 0.107 0.000 2.567 163 V HA 0.448 4.565 4.120 -0.005 0.000 0.298 163 V C 0.471 176.662 176.094 0.161 0.000 1.047 163 V CA -0.901 61.479 62.300 0.134 0.000 0.880 163 V CB 1.453 33.389 31.823 0.188 0.000 1.009 163 V HN 1.002 nan 8.190 nan 0.000 0.429 164 S N 4.828 120.589 115.700 0.101 0.000 2.587 164 S HA 0.259 4.726 4.470 -0.005 0.000 0.260 164 S C 1.135 175.865 174.600 0.216 0.000 1.353 164 S CA -0.140 58.134 58.200 0.123 0.000 0.995 164 S CB 0.458 63.693 63.200 0.059 0.000 0.912 164 S HN 0.978 nan 8.310 nan 0.000 0.568 165 L N -1.916 119.442 121.223 0.226 0.000 2.610 165 L HA 0.267 4.604 4.340 -0.005 0.000 0.232 165 L C 1.907 178.819 176.870 0.070 0.000 1.149 165 L CA 0.568 55.488 54.840 0.134 0.000 0.872 165 L CB -0.468 41.647 42.059 0.093 0.000 0.992 165 L HN 0.799 nan 8.230 nan 0.000 0.447 166 K N 1.148 121.590 120.400 0.070 0.000 2.078 166 K HA -0.047 4.270 4.320 -0.005 0.000 0.203 166 K C 1.760 178.386 176.600 0.044 0.000 1.043 166 K CA 0.933 57.247 56.287 0.044 0.000 0.960 166 K CB 0.052 32.575 32.500 0.037 0.000 0.761 166 K HN 0.369 nan 8.250 nan 0.000 0.448 167 E N 0.472 120.704 120.200 0.054 0.000 2.209 167 E HA -0.147 4.200 4.350 -0.005 0.000 0.196 167 E C -0.086 176.546 176.600 0.053 0.000 0.993 167 E CA 0.354 56.785 56.400 0.051 0.000 0.819 167 E CB 0.042 29.778 29.700 0.060 0.000 0.745 167 E HN 0.092 nan 8.360 nan 0.000 0.477 168 L N 1.649 122.910 121.223 0.064 0.000 2.331 168 L HA 0.070 4.407 4.340 -0.005 0.000 0.278 168 L C 0.717 177.603 176.870 0.027 0.000 1.106 168 L CA 0.312 55.183 54.840 0.052 0.000 0.824 168 L CB 0.947 43.041 42.059 0.058 0.000 1.142 168 L HN -0.069 nan 8.230 nan 0.000 0.443 169 N N 2.702 121.413 118.700 0.019 0.000 2.203 169 N HA 0.299 5.036 4.740 -0.005 0.000 0.207 169 N C -0.218 175.292 175.510 -0.000 0.000 1.130 169 N CA 0.146 53.201 53.050 0.009 0.000 0.861 169 N CB 0.997 39.490 38.487 0.011 0.000 1.005 169 N HN 0.639 nan 8.380 nan 0.000 0.507 170 A N 0.243 123.060 122.820 -0.005 0.000 2.483 170 A HA 0.516 4.833 4.320 -0.005 0.000 0.286 170 A C -0.237 177.323 177.584 -0.040 0.000 1.207 170 A CA -0.713 51.315 52.037 -0.015 0.000 0.764 170 A CB 1.576 20.573 19.000 -0.004 0.000 1.341 170 A HN 0.124 nan 8.150 nan 0.000 0.428 171 R N 0.898 121.375 120.500 -0.039 0.000 2.449 171 R HA 0.254 4.591 4.340 -0.005 0.000 0.296 171 R C -2.322 173.939 176.300 -0.066 0.000 1.047 171 R CA -1.097 54.966 56.100 -0.063 0.000 1.018 171 R CB 0.154 30.435 30.300 -0.031 0.000 0.962 171 R HN 0.406 nan 8.270 nan 0.000 0.428 172 P HA 0.007 nan 4.420 nan 0.000 0.267 172 P C -1.161 176.270 177.300 0.217 0.000 1.205 172 P CA -0.020 63.015 63.100 -0.108 0.000 0.765 172 P CB 0.698 31.904 31.700 -0.823 0.000 0.828 173 L N 3.083 124.493 121.223 0.312 0.000 2.516 173 L HA 0.560 4.897 4.340 -0.005 0.000 0.267 173 L C -1.066 175.762 176.870 -0.069 0.000 0.957 173 L CA -0.089 54.855 54.840 0.175 0.000 0.860 173 L CB 1.892 43.985 42.059 0.057 0.000 1.265 173 L HN 0.179 nan 8.230 nan 0.000 0.403 174 E N 2.934 122.917 120.200 -0.362 0.000 2.413 174 E HA 0.647 4.994 4.350 -0.005 0.000 0.277 174 E C -1.648 174.721 176.600 -0.386 0.000 0.958 174 E CA -0.536 55.492 56.400 -0.621 0.000 0.779 174 E CB 2.849 31.725 29.700 -1.374 0.000 1.278 174 E HN 0.343 nan 8.360 nan 0.000 0.456 175 V N 2.376 122.030 119.914 -0.433 0.000 2.448 175 V HA 0.538 4.655 4.120 -0.005 0.000 0.295 175 V C -0.922 174.911 176.094 -0.435 0.000 1.025 175 V CA -0.602 61.530 62.300 -0.280 0.000 0.859 175 V CB 0.923 32.582 31.823 -0.272 0.000 0.988 175 V HN 0.463 nan 8.190 nan 0.000 0.431 176 F N 4.196 124.042 119.950 -0.173 0.000 2.547 176 F HA 0.639 5.163 4.527 -0.005 0.000 0.316 176 F C 0.081 175.840 175.800 -0.068 0.000 1.121 176 F CA -0.842 57.088 58.000 -0.116 0.000 0.911 176 F CB 2.086 41.039 39.000 -0.079 0.000 1.179 176 F HN 0.234 nan 8.300 nan 0.000 0.443 177 M N 3.590 123.238 119.600 0.081 0.000 2.250 177 M HA 0.527 5.004 4.480 -0.005 0.000 0.344 177 M C -0.027 176.332 176.300 0.098 0.000 1.150 177 M CA -0.420 54.908 55.300 0.047 0.000 1.147 177 M CB 0.663 33.261 32.600 -0.004 0.000 1.498 177 M HN 0.849 nan 8.290 nan 0.000 0.461 178 C N -0.380 118.972 119.300 0.088 0.000 3.320 178 C HA 0.812 5.269 4.460 -0.005 0.000 0.335 178 C C -0.339 174.712 174.990 0.102 0.000 1.430 178 C CA -1.013 58.077 59.018 0.120 0.000 1.271 178 C CB 1.706 29.572 27.740 0.208 0.000 1.609 178 C HN 0.887 nan 8.230 nan 0.000 0.457 179 S N 0.465 116.242 115.700 0.127 0.000 2.664 179 S HA 0.473 4.940 4.470 -0.005 0.000 0.262 179 S C 0.479 175.184 174.600 0.176 0.000 1.229 179 S CA -0.298 57.965 58.200 0.105 0.000 1.151 179 S CB 0.760 64.001 63.200 0.068 0.000 1.054 179 S HN 1.012 nan 8.310 nan 0.000 0.483 180 V N 5.286 125.301 119.914 0.167 0.000 2.392 180 V HA -0.135 3.982 4.120 -0.005 0.000 0.249 180 V C 2.337 178.520 176.094 0.148 0.000 1.059 180 V CA 1.848 64.257 62.300 0.181 0.000 1.051 180 V CB -0.644 31.156 31.823 -0.038 0.000 0.658 180 V HN 0.780 nan 8.190 nan 0.000 0.455 181 L N 0.201 121.469 121.223 0.075 0.000 2.079 181 L HA -0.142 4.195 4.340 -0.005 0.000 0.210 181 L C 2.107 179.011 176.870 0.057 0.000 1.081 181 L CA 1.951 56.819 54.840 0.046 0.000 0.752 181 L CB -0.556 41.517 42.059 0.023 0.000 0.896 181 L HN 0.238 nan 8.230 nan 0.000 0.433 182 K N -0.312 120.128 120.400 0.067 0.000 2.437 182 K HA 0.169 4.486 4.320 -0.005 0.000 0.198 182 K C -0.205 176.422 176.600 0.045 0.000 1.024 182 K CA -0.150 56.164 56.287 0.044 0.000 1.148 182 K CB 0.181 32.699 32.500 0.030 0.000 0.860 182 K HN 0.222 nan 8.250 nan 0.000 0.515 183 R N 1.259 121.827 120.500 0.113 0.000 3.333 183 R HA -0.210 4.127 4.340 -0.005 0.000 0.256 183 R C -0.963 175.272 176.300 -0.108 0.000 1.010 183 R CA 0.615 56.759 56.100 0.073 0.000 0.680 183 R CB -2.171 28.123 30.300 -0.011 0.000 1.102 183 R HN 0.378 nan 8.270 nan 0.000 0.440 184 Q N -0.926 118.841 119.800 -0.056 0.000 2.323 184 Q HA 0.492 4.829 4.340 -0.005 0.000 0.271 184 Q C 0.934 176.908 176.000 -0.044 0.000 1.048 184 Q CA -0.119 55.643 55.803 -0.069 0.000 0.792 184 Q CB 2.258 30.994 28.738 -0.003 0.000 1.280 184 Q HN 0.324 nan 8.270 nan 0.000 0.441 185 G N 1.322 110.082 108.800 -0.068 0.000 2.336 185 G HA2 -0.416 3.541 3.960 -0.005 0.000 0.233 185 G HA3 -0.416 3.541 3.960 -0.005 0.000 0.233 185 G C 0.583 175.517 174.900 0.057 0.000 1.053 185 G CA 0.839 45.952 45.100 0.022 0.000 0.625 185 G HN 0.773 nan 8.290 nan 0.000 0.511 186 Y N 0.530 120.898 120.300 0.113 0.000 2.373 186 Y HA 0.367 4.914 4.550 -0.004 0.000 0.293 186 Y C 2.476 178.478 175.900 0.170 0.000 1.129 186 Y CA 1.145 59.335 58.100 0.150 0.000 1.226 186 Y CB -1.144 37.430 38.460 0.190 0.000 1.000 186 Y HN 0.323 nan 8.280 nan 0.000 0.549 187 G N 0.754 109.474 108.800 -0.133 0.000 2.440 187 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.218 187 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.218 187 G C 1.573 176.313 174.900 -0.267 0.000 1.154 187 G CA 1.063 45.958 45.100 -0.342 0.000 0.767 187 G HN 0.569 nan 8.290 nan 0.000 0.552 188 E N 0.217 120.285 120.200 -0.220 0.000 2.110 188 E HA -0.049 4.298 4.350 -0.005 0.000 0.193 188 E C 2.642 178.946 176.600 -0.493 0.000 0.988 188 E CA 0.988 57.255 56.400 -0.220 0.000 0.804 188 E CB -0.464 29.202 29.700 -0.056 0.000 0.745 188 E HN 0.347 nan 8.360 nan 0.000 0.458 189 G N -0.034 108.387 108.800 -0.632 0.000 2.402 189 G HA2 -0.234 3.723 3.960 -0.005 0.000 0.216 189 G HA3 -0.234 3.723 3.960 -0.005 0.000 0.216 189 G C 1.227 175.958 174.900 -0.281 0.000 1.162 189 G CA 0.475 44.978 45.100 -0.995 0.000 0.777 189 G HN 0.226 nan 8.290 nan 0.000 0.539 190 F N 0.996 120.873 119.950 -0.122 0.000 2.134 190 F HA 0.059 4.582 4.527 -0.006 0.000 0.299 190 F C 2.929 178.715 175.800 -0.024 0.000 1.097 190 F CA 1.223 59.233 58.000 0.016 0.000 1.264 190 F CB -0.100 38.945 39.000 0.075 0.000 1.001 190 F HN -0.021 nan 8.300 nan 0.000 0.479 191 R N -1.346 119.194 120.500 0.067 0.000 2.120 191 R HA -0.226 4.111 4.340 -0.005 0.000 0.234 191 R C 1.989 178.287 176.300 -0.003 0.000 1.123 191 R CA 1.655 57.754 56.100 -0.002 0.000 0.975 191 R CB -0.775 29.483 30.300 -0.069 0.000 0.866 191 R HN 0.473 nan 8.270 nan 0.000 0.446 192 W N 1.215 122.421 121.300 -0.157 0.000 2.379 192 W HA -0.134 4.523 4.660 -0.005 0.000 0.307 192 W C 2.068 178.585 176.519 -0.003 0.000 1.200 192 W CA 1.172 58.477 57.345 -0.066 0.000 1.297 192 W CB -0.234 29.202 29.460 -0.040 0.000 1.140 192 W HN -0.071 nan 8.180 nan 0.000 0.507 193 M N 0.885 120.395 119.600 -0.151 0.000 2.229 193 M HA -0.085 4.392 4.480 -0.005 0.000 0.264 193 M C 2.117 178.265 176.300 -0.253 0.000 1.063 193 M CA 2.172 57.255 55.300 -0.362 0.000 1.114 193 M CB -0.427 32.159 32.600 -0.023 0.000 1.387 193 M HN 0.103 nan 8.290 nan 0.000 0.420 194 A N 1.011 123.748 122.820 -0.139 0.000 1.986 194 A HA -0.271 4.046 4.320 -0.005 0.000 0.220 194 A C 1.970 179.425 177.584 -0.214 0.000 1.171 194 A CA 1.959 53.941 52.037 -0.091 0.000 0.640 194 A CB -1.049 17.948 19.000 -0.006 0.000 0.811 194 A HN 0.848 nan 8.150 nan 0.000 0.451 195 Q N -1.903 117.638 119.800 -0.432 0.000 2.364 195 Q HA -0.145 4.192 4.340 -0.005 0.000 0.209 195 Q C 0.866 176.496 176.000 -0.616 0.000 0.977 195 Q CA 1.622 57.088 55.803 -0.560 0.000 0.885 195 Q CB -0.497 27.777 28.738 -0.774 0.000 0.941 195 Q HN 0.802 nan 8.270 nan 0.000 0.464 196 Y N 0.239 120.396 120.300 -0.237 0.000 2.555 196 Y HA 0.340 4.887 4.550 -0.005 0.000 0.259 196 Y C 0.161 175.985 175.900 -0.127 0.000 1.179 196 Y CA -0.915 57.069 58.100 -0.192 0.000 1.230 196 Y CB 0.882 39.183 38.460 -0.265 0.000 1.146 196 Y HN 0.072 nan 8.280 nan 0.000 0.526 197 I N 1.168 121.725 120.570 -0.022 0.000 2.377 197 I HA 0.222 4.389 4.170 -0.005 0.000 0.293 197 I C 0.159 176.263 176.117 -0.021 0.000 0.987 197 I CA -0.585 60.711 61.300 -0.007 0.000 1.185 197 I CB 0.859 38.860 38.000 0.001 0.000 1.341 197 I HN 0.191 nan 8.210 nan 0.000 0.455 198 D N 0.000 120.391 120.400 -0.016 0.000 6.856 198 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 198 D CA 0.000 53.987 54.000 -0.022 0.000 0.868 198 D CB 0.000 40.783 40.800 -0.028 0.000 0.688 198 D HN 0.000 nan 8.370 nan 0.000 0.683