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 2q2c_1_B DATA FIRST_RESID 21 DATA SEQUENCE KKVVVGTDAA FAPFEYMQKG KIVGFDVDLL DAVMKAAGLD YELKNIGWDP DATA SEQUENCE LFASLQSKEV DMGISGITIT DERKQSYDFS DPYFEATQVI LVKQGSPVKN DATA SEQUENCE ALDLKGKTIG VQNATTGQEA AEKLFGKGPH IKKFETTVVA IMELLNGGVD DATA SEQUENCE AVITDNAVAN EYVKNNPNKK LQVIEDPKNF ASEYYGMIFP KNSELKAKVD DATA SEQUENCE EALKNVINSG KYTEIYKKWF GKEPKLDRLK Q 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 21 K HA 0.000 nan 4.320 nan 0.000 0.191 21 K C 0.000 176.609 176.600 0.015 0.000 0.988 21 K CA 0.000 56.292 56.287 0.008 0.000 0.838 21 K CB 0.000 32.505 32.500 0.008 0.000 1.064 22 K N 1.042 121.450 120.400 0.014 0.000 2.154 22 K HA 0.315 4.638 4.320 0.005 0.000 0.264 22 K C -0.224 176.404 176.600 0.045 0.000 1.008 22 K CA -0.830 55.473 56.287 0.027 0.000 0.937 22 K CB 1.549 34.052 32.500 0.005 0.000 1.002 22 K HN 0.328 nan 8.250 nan 0.000 0.469 23 V N 2.778 122.741 119.914 0.081 0.000 2.585 23 V HA -0.002 4.121 4.120 0.005 0.000 0.296 23 V C 0.040 176.189 176.094 0.093 0.000 1.035 23 V CA -0.347 62.008 62.300 0.091 0.000 1.084 23 V CB 1.038 32.930 31.823 0.116 0.000 0.953 23 V HN 0.395 nan 8.190 nan 0.000 0.483 24 V N 6.392 126.339 119.914 0.056 0.000 2.334 24 V HA 0.267 4.390 4.120 0.005 0.000 0.267 24 V C 0.019 176.127 176.094 0.023 0.000 1.040 24 V CA -0.361 61.961 62.300 0.037 0.000 0.866 24 V CB 1.143 32.973 31.823 0.012 0.000 1.019 24 V HN 0.603 nan 8.190 nan 0.000 0.468 25 V N 4.454 124.394 119.914 0.043 0.000 2.370 25 V HA 0.697 4.820 4.120 0.005 0.000 0.283 25 V C 0.829 176.906 176.094 -0.028 0.000 1.023 25 V CA -0.328 61.967 62.300 -0.008 0.000 0.857 25 V CB 1.533 33.362 31.823 0.010 0.000 0.985 25 V HN 0.875 nan 8.190 nan 0.000 0.443 26 G N 2.245 110.991 108.800 -0.090 0.000 2.389 26 G HA2 0.620 4.583 3.960 0.005 0.000 0.317 26 G HA3 0.620 4.583 3.960 0.005 0.000 0.317 26 G C -0.513 174.328 174.900 -0.097 0.000 1.137 26 G CA -0.281 44.764 45.100 -0.090 0.000 0.870 26 G HN 0.684 nan 8.290 nan 0.000 0.496 27 T N -0.617 113.911 114.554 -0.044 0.000 2.843 27 T HA 0.431 4.784 4.350 0.005 0.000 0.302 27 T C -1.857 172.872 174.700 0.048 0.000 1.232 27 T CA -0.562 61.534 62.100 -0.007 0.000 1.009 27 T CB 2.103 70.976 68.868 0.009 0.000 1.254 27 T HN 0.436 nan 8.240 nan 0.000 0.504 28 D N 2.012 122.478 120.400 0.111 0.000 2.472 28 D HA 0.548 5.191 4.640 0.005 0.000 0.234 28 D C 0.073 176.457 176.300 0.139 0.000 1.088 28 D CA -0.486 53.603 54.000 0.148 0.000 0.882 28 D CB 0.769 41.723 40.800 0.257 0.000 1.037 28 D HN 0.649 nan 8.370 nan 0.000 0.520 29 A N 3.227 126.118 122.820 0.119 0.000 3.029 29 A HA 0.515 4.838 4.320 0.005 0.000 0.251 29 A C 0.597 178.284 177.584 0.172 0.000 1.749 29 A CA 0.017 52.134 52.037 0.134 0.000 1.386 29 A CB -0.474 18.573 19.000 0.079 0.000 1.043 29 A HN 0.545 nan 8.150 nan 0.000 0.638 30 A N -0.019 122.922 122.820 0.202 0.000 3.292 30 A HA 0.574 4.898 4.320 0.005 0.000 0.231 30 A C -0.627 177.121 177.584 0.274 0.000 0.952 30 A CA -0.188 51.965 52.037 0.195 0.000 1.044 30 A CB -0.141 18.936 19.000 0.129 0.000 1.236 30 A HN 0.811 nan 8.150 nan 0.000 0.525 31 F N 0.716 120.715 119.950 0.081 0.000 2.753 31 F HA 0.502 5.032 4.527 0.004 0.000 0.379 31 F C 0.353 176.234 175.800 0.136 0.000 1.419 31 F CA -0.380 57.661 58.000 0.067 0.000 1.113 31 F CB 0.248 39.264 39.000 0.027 0.000 2.071 31 F HN 0.429 nan 8.300 nan 0.000 0.563 32 A N 2.810 125.589 122.820 -0.069 0.000 2.462 32 A HA 0.437 4.760 4.320 0.005 0.000 0.243 32 A C -1.872 175.500 177.584 -0.353 0.000 1.076 32 A CA -0.903 50.978 52.037 -0.261 0.000 0.773 32 A CB -0.066 18.525 19.000 -0.683 0.000 1.010 32 A HN 0.380 nan 8.150 nan 0.000 0.493 33 P HA 0.120 nan 4.420 nan 0.000 0.257 33 P C 0.475 177.443 177.300 -0.554 0.000 1.281 33 P CA 0.356 63.165 63.100 -0.486 0.000 0.826 33 P CB 0.025 31.362 31.700 -0.606 0.000 1.237 34 F N 1.523 121.402 119.950 -0.119 0.000 2.149 34 F HA 0.059 4.589 4.527 0.005 0.000 0.294 34 F C 1.338 177.117 175.800 -0.034 0.000 1.095 34 F CA 0.834 58.811 58.000 -0.039 0.000 1.276 34 F CB -0.146 38.928 39.000 0.123 0.000 1.023 34 F HN -0.054 nan 8.300 nan 0.000 0.480 35 E N -0.067 120.299 120.200 0.278 0.000 2.343 35 E HA 0.323 4.676 4.350 0.005 0.000 0.286 35 E C -1.654 175.120 176.600 0.290 0.000 0.915 35 E CA -0.765 55.733 56.400 0.164 0.000 0.784 35 E CB 0.985 30.762 29.700 0.129 0.000 1.251 35 E HN 0.367 nan 8.360 nan 0.000 0.407 36 Y N -0.628 119.680 120.300 0.014 0.000 2.725 36 Y HA 0.673 5.226 4.550 0.005 0.000 0.333 36 Y C -1.008 174.912 175.900 0.033 0.000 1.242 36 Y CA -1.589 56.532 58.100 0.034 0.000 1.059 36 Y CB 1.130 39.605 38.460 0.025 0.000 1.306 36 Y HN 0.263 nan 8.280 nan 0.000 0.454 37 M N 2.497 122.175 119.600 0.130 0.000 2.157 37 M HA 0.355 4.838 4.480 0.005 0.000 0.354 37 M C -1.121 175.218 176.300 0.065 0.000 1.170 37 M CA -0.089 55.231 55.300 0.033 0.000 1.060 37 M CB 1.131 33.771 32.600 0.067 0.000 1.615 37 M HN 0.867 nan 8.290 nan 0.000 0.460 38 Q N 3.203 122.985 119.800 -0.029 0.000 2.337 38 Q HA 0.230 4.573 4.340 0.005 0.000 0.260 38 Q C -0.726 175.280 176.000 0.010 0.000 0.982 38 Q CA -0.363 55.455 55.803 0.025 0.000 0.734 38 Q CB 0.895 29.633 28.738 0.001 0.000 1.272 38 Q HN 0.535 nan 8.270 nan 0.000 0.461 39 K N 2.089 122.505 120.400 0.027 0.000 3.150 39 K HA -0.231 4.092 4.320 0.005 0.000 0.267 39 K C 0.429 177.033 176.600 0.007 0.000 1.028 39 K CA 1.041 57.338 56.287 0.016 0.000 0.753 39 K CB -1.968 30.539 32.500 0.012 0.000 1.288 39 K HN 1.169 nan 8.250 nan 0.000 0.473 40 G N -0.649 108.156 108.800 0.009 0.000 2.162 40 G HA2 -0.324 3.639 3.960 0.005 0.000 0.260 40 G HA3 -0.324 3.639 3.960 0.005 0.000 0.260 40 G C -0.090 174.805 174.900 -0.008 0.000 0.976 40 G CA 0.876 45.979 45.100 0.004 0.000 0.655 40 G HN 0.271 nan 8.290 nan 0.000 0.533 41 K N -0.013 120.375 120.400 -0.020 0.000 2.259 41 K HA 0.638 4.961 4.320 0.005 0.000 0.249 41 K C 0.274 176.834 176.600 -0.066 0.000 0.942 41 K CA -1.039 55.226 56.287 -0.035 0.000 0.816 41 K CB 1.922 34.402 32.500 -0.034 0.000 1.155 41 K HN 0.212 nan 8.250 nan 0.000 0.428 42 I N 2.595 123.127 120.570 -0.063 0.000 2.337 42 I HA 0.130 4.304 4.170 0.005 0.000 0.291 42 I C 0.408 176.439 176.117 -0.142 0.000 1.046 42 I CA -0.750 60.493 61.300 -0.094 0.000 1.324 42 I CB 0.704 38.678 38.000 -0.043 0.000 1.409 42 I HN 0.233 nan 8.210 nan 0.000 0.494 43 V N 2.947 122.681 119.914 -0.301 0.000 3.001 43 V HA 1.120 5.243 4.120 0.005 0.000 0.314 43 V C -0.027 175.764 176.094 -0.506 0.000 1.099 43 V CA -0.384 61.724 62.300 -0.320 0.000 0.989 43 V CB 1.539 33.195 31.823 -0.278 0.000 1.040 43 V HN 1.011 nan 8.190 nan 0.000 0.434 44 G N 0.662 109.159 108.800 -0.505 0.000 2.368 44 G HA2 0.177 4.140 3.960 0.005 0.000 0.302 44 G HA3 0.177 4.140 3.960 0.005 0.000 0.302 44 G C -0.614 173.612 174.900 -1.123 0.000 1.329 44 G CA -0.038 44.448 45.100 -1.024 0.000 0.935 44 G HN 1.398 nan 8.290 nan 0.000 0.590 45 F N 0.592 119.653 119.950 -1.481 0.000 2.095 45 F HA -0.009 4.521 4.527 0.005 0.000 0.298 45 F C 2.216 177.864 175.800 -0.254 0.000 1.104 45 F CA 2.724 60.185 58.000 -0.899 0.000 1.232 45 F CB 0.062 38.712 39.000 -0.583 0.000 0.987 45 F HN 0.391 nan 8.300 nan 0.000 0.475 46 D N -0.020 120.366 120.400 -0.023 0.000 2.178 46 D HA -0.147 4.496 4.640 0.005 0.000 0.201 46 D C 2.496 178.691 176.300 -0.176 0.000 0.980 46 D CA 1.448 55.413 54.000 -0.060 0.000 0.842 46 D CB -0.444 40.425 40.800 0.115 0.000 0.948 46 D HN 0.250 nan 8.370 nan 0.000 0.472 47 V N 1.225 121.046 119.914 -0.155 0.000 2.307 47 V HA -0.201 3.922 4.120 0.005 0.000 0.245 47 V C 1.822 177.866 176.094 -0.083 0.000 1.045 47 V CA 1.690 63.932 62.300 -0.097 0.000 1.024 47 V CB -0.378 31.397 31.823 -0.080 0.000 0.651 47 V HN 0.060 nan 8.190 nan 0.000 0.449 48 D N -0.122 120.220 120.400 -0.096 0.000 2.117 48 D HA -0.121 4.522 4.640 0.005 0.000 0.198 48 D C 1.920 178.138 176.300 -0.138 0.000 0.982 48 D CA 1.025 55.003 54.000 -0.037 0.000 0.828 48 D CB -0.263 40.607 40.800 0.116 0.000 0.967 48 D HN 0.349 nan 8.370 nan 0.000 0.464 49 L N 0.391 121.425 121.223 -0.315 0.000 2.056 49 L HA -0.050 4.293 4.340 0.005 0.000 0.207 49 L C 2.060 178.792 176.870 -0.231 0.000 1.078 49 L CA 1.079 55.724 54.840 -0.325 0.000 0.749 49 L CB -0.529 41.200 42.059 -0.551 0.000 0.901 49 L HN -0.017 nan 8.230 nan 0.000 0.433 50 L N -0.168 120.902 121.223 -0.255 0.000 2.012 50 L HA -0.262 4.081 4.340 0.005 0.000 0.210 50 L C 2.118 178.802 176.870 -0.311 0.000 1.073 50 L CA 2.351 57.014 54.840 -0.294 0.000 0.748 50 L CB -0.897 40.983 42.059 -0.299 0.000 0.891 50 L HN 0.461 nan 8.230 nan 0.000 0.431 51 D N -0.849 119.459 120.400 -0.153 0.000 2.097 51 D HA -0.186 4.457 4.640 0.005 0.000 0.195 51 D C 2.124 178.416 176.300 -0.014 0.000 0.989 51 D CA 1.528 55.525 54.000 -0.006 0.000 0.827 51 D CB -0.089 40.775 40.800 0.106 0.000 0.966 51 D HN 0.465 nan 8.370 nan 0.000 0.456 52 A N -0.231 122.574 122.820 -0.026 0.000 1.902 52 A HA -0.106 4.217 4.320 0.005 0.000 0.217 52 A C 2.522 180.100 177.584 -0.010 0.000 1.181 52 A CA 1.522 53.560 52.037 0.001 0.000 0.623 52 A CB -0.855 18.154 19.000 0.015 0.000 0.818 52 A HN 0.213 nan 8.150 nan 0.000 0.443 53 V N 0.047 119.931 119.914 -0.050 0.000 2.295 53 V HA -0.291 3.832 4.120 0.005 0.000 0.246 53 V C 2.682 178.744 176.094 -0.053 0.000 1.049 53 V CA 2.114 64.388 62.300 -0.043 0.000 1.024 53 V CB -0.617 31.165 31.823 -0.069 0.000 0.648 53 V HN 0.514 nan 8.190 nan 0.000 0.447 54 M N -0.617 118.908 119.600 -0.126 0.000 2.229 54 M HA -0.104 4.379 4.480 0.005 0.000 0.264 54 M C 2.061 178.370 176.300 0.016 0.000 1.063 54 M CA 1.531 56.770 55.300 -0.101 0.000 1.114 54 M CB -1.107 31.308 32.600 -0.310 0.000 1.387 54 M HN 0.337 nan 8.290 nan 0.000 0.420 55 K N 0.086 120.508 120.400 0.036 0.000 2.103 55 K HA 0.053 4.376 4.320 0.005 0.000 0.204 55 K C 2.049 178.673 176.600 0.040 0.000 1.052 55 K CA 1.194 57.516 56.287 0.059 0.000 0.945 55 K CB -0.128 32.412 32.500 0.067 0.000 0.722 55 K HN 0.259 nan 8.250 nan 0.000 0.443 56 A N 1.204 124.042 122.820 0.030 0.000 2.066 56 A HA 0.005 4.328 4.320 0.005 0.000 0.218 56 A C 2.117 179.716 177.584 0.024 0.000 1.157 56 A CA 1.499 53.554 52.037 0.029 0.000 0.670 56 A CB -0.291 18.728 19.000 0.032 0.000 0.804 56 A HN 0.293 nan 8.150 nan 0.000 0.453 57 A N -1.483 121.349 122.820 0.020 0.000 2.275 57 A HA 0.430 4.753 4.320 0.005 0.000 0.212 57 A C 1.667 179.265 177.584 0.023 0.000 1.201 57 A CA 0.983 53.031 52.037 0.018 0.000 0.843 57 A CB -0.905 18.102 19.000 0.012 0.000 0.873 57 A HN 1.767 nan 8.150 nan 0.000 0.492 58 G N -0.457 108.362 108.800 0.032 0.000 2.305 58 G HA2 -0.223 3.740 3.960 0.005 0.000 0.287 58 G HA3 -0.223 3.740 3.960 0.005 0.000 0.287 58 G C -0.142 174.785 174.900 0.046 0.000 1.036 58 G CA 0.647 45.769 45.100 0.037 0.000 0.887 58 G HN 0.516 nan 8.290 nan 0.000 0.505 59 L N 0.571 121.832 121.223 0.063 0.000 2.325 59 L HA 0.404 4.747 4.340 0.005 0.000 0.281 59 L C -0.309 176.654 176.870 0.154 0.000 1.004 59 L CA -1.125 53.765 54.840 0.083 0.000 0.823 59 L CB 1.448 43.547 42.059 0.066 0.000 1.236 59 L HN 0.020 nan 8.230 nan 0.000 0.415 60 D N 3.115 123.591 120.400 0.126 0.000 2.350 60 D HA 0.309 4.952 4.640 0.005 0.000 0.249 60 D C -0.785 175.623 176.300 0.180 0.000 1.119 60 D CA 0.415 54.491 54.000 0.127 0.000 0.886 60 D CB 1.405 42.230 40.800 0.041 0.000 1.195 60 D HN 0.379 nan 8.370 nan 0.000 0.437 61 Y N -1.808 118.490 120.300 -0.003 0.000 2.615 61 Y HA 0.598 5.151 4.550 0.005 0.000 0.341 61 Y C -1.000 174.893 175.900 -0.012 0.000 1.089 61 Y CA -1.170 56.926 58.100 -0.006 0.000 1.049 61 Y CB 1.476 39.931 38.460 -0.007 0.000 1.296 61 Y HN 0.106 nan 8.280 nan 0.000 0.470 62 E N 2.088 122.294 120.200 0.011 0.000 2.224 62 E HA 0.391 4.744 4.350 0.005 0.000 0.265 62 E C -1.930 174.721 176.600 0.084 0.000 0.878 62 E CA -1.075 55.283 56.400 -0.071 0.000 0.759 62 E CB 2.881 32.554 29.700 -0.045 0.000 1.164 62 E HN 0.620 nan 8.360 nan 0.000 0.414 63 L N 3.847 125.110 121.223 0.066 0.000 2.257 63 L HA 0.289 4.632 4.340 0.005 0.000 0.290 63 L C -0.998 175.892 176.870 0.033 0.000 1.044 63 L CA -0.257 54.647 54.840 0.107 0.000 0.810 63 L CB 0.270 42.422 42.059 0.154 0.000 1.193 63 L HN 0.273 nan 8.230 nan 0.000 0.425 64 K N 3.845 124.258 120.400 0.022 0.000 2.274 64 K HA 0.285 4.608 4.320 0.005 0.000 0.262 64 K C -0.691 175.913 176.600 0.007 0.000 0.961 64 K CA -0.629 55.661 56.287 0.006 0.000 0.833 64 K CB 1.394 33.893 32.500 -0.002 0.000 1.102 64 K HN 0.483 nan 8.250 nan 0.000 0.436 65 N N 3.380 122.088 118.700 0.013 0.000 2.508 65 N HA 0.039 4.782 4.740 0.005 0.000 0.253 65 N C 0.318 175.844 175.510 0.028 0.000 1.145 65 N CA -0.064 53.001 53.050 0.025 0.000 0.973 65 N CB 0.144 38.649 38.487 0.030 0.000 1.305 65 N HN 0.609 nan 8.380 nan 0.000 0.506 66 I N 2.012 122.597 120.570 0.026 0.000 3.172 66 I HA 0.466 4.639 4.170 0.005 0.000 0.278 66 I C 0.675 176.822 176.117 0.049 0.000 1.174 66 I CA 0.829 62.143 61.300 0.023 0.000 1.445 66 I CB -0.197 37.800 38.000 -0.006 0.000 1.175 66 I HN 0.590 nan 8.210 nan 0.000 0.447 67 G N -0.666 108.181 108.800 0.079 0.000 2.640 67 G HA2 -0.214 3.749 3.960 0.005 0.000 0.686 67 G HA3 -0.214 3.749 3.960 0.005 0.000 0.686 67 G C 0.061 175.074 174.900 0.188 0.000 1.229 67 G CA -0.112 45.069 45.100 0.135 0.000 0.796 67 G HN 0.380 nan 8.290 nan 0.000 0.654 68 W N 0.651 121.973 121.300 0.037 0.000 2.329 68 W HA -0.133 4.530 4.660 0.005 0.000 0.324 68 W C 1.727 178.344 176.519 0.164 0.000 1.222 68 W CA 2.385 59.776 57.345 0.078 0.000 1.270 68 W CB 0.041 29.512 29.460 0.018 0.000 1.167 68 W HN 0.716 nan 8.180 nan 0.000 0.467 69 D N -0.338 120.148 120.400 0.143 0.000 2.117 69 D HA -0.122 4.521 4.640 0.005 0.000 0.198 69 D C -0.595 175.726 176.300 0.035 0.000 0.982 69 D CA 1.399 55.413 54.000 0.023 0.000 0.828 69 D CB -1.731 39.107 40.800 0.063 0.000 0.967 69 D HN 0.194 nan 8.370 nan 0.000 0.464 70 P HA -0.104 nan 4.420 nan 0.000 0.218 70 P C 1.757 179.048 177.300 -0.016 0.000 1.149 70 P CA 0.529 63.643 63.100 0.023 0.000 0.817 70 P CB -0.009 31.708 31.700 0.029 0.000 0.785 71 L N -1.312 119.880 121.223 -0.052 0.000 2.017 71 L HA -0.117 4.226 4.340 0.005 0.000 0.208 71 L C 2.123 178.819 176.870 -0.291 0.000 1.073 71 L CA 1.918 56.648 54.840 -0.184 0.000 0.745 71 L CB -1.468 40.439 42.059 -0.253 0.000 0.894 71 L HN -0.152 nan 8.230 nan 0.000 0.432 72 F N -0.325 119.411 119.950 -0.357 0.000 2.293 72 F HA -0.089 4.441 4.527 0.005 0.000 0.300 72 F C 2.417 178.182 175.800 -0.058 0.000 1.086 72 F CA 1.090 58.895 58.000 -0.324 0.000 1.375 72 F CB -0.691 38.073 39.000 -0.394 0.000 1.045 72 F HN 0.229 nan 8.300 nan 0.000 0.516 73 A N -0.976 121.902 122.820 0.097 0.000 1.897 73 A HA -0.115 4.208 4.320 0.005 0.000 0.215 73 A C 2.323 179.931 177.584 0.039 0.000 1.181 73 A CA 1.780 53.862 52.037 0.075 0.000 0.620 73 A CB -0.911 18.116 19.000 0.045 0.000 0.821 73 A HN 0.247 nan 8.150 nan 0.000 0.443 74 S N -0.268 115.428 115.700 -0.006 0.000 2.428 74 S HA 0.015 4.488 4.470 0.005 0.000 0.230 74 S C 1.720 176.303 174.600 -0.028 0.000 1.014 74 S CA 0.959 59.145 58.200 -0.022 0.000 0.957 74 S CB -0.323 62.851 63.200 -0.044 0.000 0.784 74 S HN 0.478 nan 8.310 nan 0.000 0.499 75 L N 1.013 122.208 121.223 -0.046 0.000 2.109 75 L HA -0.077 4.266 4.340 0.005 0.000 0.207 75 L C 2.721 179.650 176.870 0.098 0.000 1.086 75 L CA 1.087 55.914 54.840 -0.021 0.000 0.760 75 L CB -0.364 41.599 42.059 -0.161 0.000 0.910 75 L HN 0.308 nan 8.230 nan 0.000 0.437 76 Q N -0.155 119.736 119.800 0.152 0.000 2.084 76 Q HA -0.212 4.131 4.340 0.005 0.000 0.202 76 Q C 2.263 178.274 176.000 0.018 0.000 0.978 76 Q CA 2.066 57.910 55.803 0.068 0.000 0.844 76 Q CB 0.031 28.803 28.738 0.057 0.000 0.898 76 Q HN 0.554 nan 8.270 nan 0.000 0.426 77 S N -0.739 114.973 115.700 0.020 0.000 2.522 77 S HA 0.011 4.484 4.470 0.005 0.000 0.227 77 S C 0.471 175.074 174.600 0.004 0.000 0.986 77 S CA 0.664 58.868 58.200 0.006 0.000 0.929 77 S CB 0.061 63.264 63.200 0.006 0.000 0.769 77 S HN 0.410 nan 8.310 nan 0.000 0.529 78 K N -0.033 120.371 120.400 0.007 0.000 3.446 78 K HA -0.233 4.090 4.320 0.005 0.000 0.312 78 K C 0.796 177.395 176.600 -0.001 0.000 1.329 78 K CA 1.049 57.339 56.287 0.005 0.000 0.935 78 K CB -1.700 30.804 32.500 0.007 0.000 1.281 78 K HN 0.635 nan 8.250 nan 0.000 0.457 79 E N 0.972 121.168 120.200 -0.006 0.000 2.204 79 E HA -0.080 4.273 4.350 0.005 0.000 0.194 79 E C -0.105 176.487 176.600 -0.014 0.000 0.989 79 E CA 0.845 57.240 56.400 -0.008 0.000 0.824 79 E CB 0.412 30.107 29.700 -0.008 0.000 0.756 79 E HN 0.156 nan 8.360 nan 0.000 0.477 80 V N 1.743 121.640 119.914 -0.028 0.000 2.459 80 V HA 0.065 4.188 4.120 0.005 0.000 0.295 80 V C 0.078 176.150 176.094 -0.037 0.000 1.029 80 V CA -0.530 61.744 62.300 -0.044 0.000 0.874 80 V CB 1.760 33.532 31.823 -0.084 0.000 0.985 80 V HN 0.100 nan 8.190 nan 0.000 0.438 81 D N 3.341 123.732 120.400 -0.015 0.000 2.305 81 D HA 0.145 4.788 4.640 0.005 0.000 0.206 81 D C 0.345 176.670 176.300 0.042 0.000 0.974 81 D CA 0.923 54.939 54.000 0.026 0.000 0.871 81 D CB 0.883 41.711 40.800 0.047 0.000 0.947 81 D HN 0.445 nan 8.370 nan 0.000 0.516 82 M N -0.280 119.284 119.600 -0.059 0.000 2.534 82 M HA 0.476 4.959 4.480 0.005 0.000 0.280 82 M C -1.851 174.269 176.300 -0.300 0.000 1.217 82 M CA -0.501 54.684 55.300 -0.190 0.000 0.893 82 M CB 2.822 35.377 32.600 -0.076 0.000 1.730 82 M HN -0.077 nan 8.290 nan 0.000 0.483 83 G N 2.873 111.391 108.800 -0.471 0.000 2.662 83 G HA2 0.731 4.694 3.960 0.005 0.000 0.302 83 G HA3 0.731 4.694 3.960 0.005 0.000 0.302 83 G C -2.242 172.449 174.900 -0.349 0.000 1.389 83 G CA -0.514 44.342 45.100 -0.406 0.000 0.998 83 G HN 0.814 nan 8.290 nan 0.000 0.502 84 I N 1.590 122.029 120.570 -0.218 0.000 2.503 84 I HA 0.569 4.742 4.170 0.005 0.000 0.282 84 I C -0.146 175.941 176.117 -0.050 0.000 1.059 84 I CA -0.466 60.761 61.300 -0.123 0.000 1.081 84 I CB 2.007 39.914 38.000 -0.154 0.000 1.210 84 I HN 0.445 nan 8.210 nan 0.000 0.450 85 S N 4.607 120.299 115.700 -0.014 0.000 2.801 85 S HA 0.335 4.808 4.470 0.005 0.000 0.236 85 S C 0.619 175.165 174.600 -0.090 0.000 0.852 85 S CA 0.330 58.548 58.200 0.030 0.000 1.089 85 S CB 0.048 63.317 63.200 0.115 0.000 1.376 85 S HN 1.148 nan 8.310 nan 0.000 0.470 86 G N 2.162 110.827 108.800 -0.225 0.000 2.305 86 G HA2 -0.248 3.715 3.960 0.005 0.000 0.287 86 G HA3 -0.248 3.715 3.960 0.005 0.000 0.287 86 G C -0.062 174.276 174.900 -0.938 0.000 1.036 86 G CA 0.556 45.126 45.100 -0.883 0.000 0.887 86 G HN 0.663 nan 8.290 nan 0.000 0.505 87 I N 1.278 121.663 120.570 -0.309 0.000 2.396 87 I HA 0.209 4.383 4.170 0.005 0.000 0.289 87 I C 1.021 177.212 176.117 0.123 0.000 1.056 87 I CA -0.317 61.029 61.300 0.077 0.000 1.365 87 I CB 0.934 39.084 38.000 0.250 0.000 1.407 87 I HN 0.015 nan 8.210 nan 0.000 0.509 88 T N 7.198 121.863 114.554 0.186 0.000 2.884 88 T HA 0.367 4.720 4.350 0.005 0.000 0.298 88 T C 0.295 174.959 174.700 -0.061 0.000 0.998 88 T CA -0.249 61.967 62.100 0.192 0.000 1.124 88 T CB 0.396 69.370 68.868 0.176 0.000 0.931 88 T HN 0.266 nan 8.240 nan 0.000 0.531 89 I N 3.970 124.386 120.570 -0.257 0.000 2.471 89 I HA 0.282 4.455 4.170 0.005 0.000 0.286 89 I C 1.051 176.992 176.117 -0.294 0.000 1.079 89 I CA -0.108 60.773 61.300 -0.697 0.000 1.398 89 I CB 0.398 38.070 38.000 -0.546 0.000 1.403 89 I HN 0.709 nan 8.210 nan 0.000 0.530 90 T N -0.118 114.286 114.554 -0.250 0.000 2.883 90 T HA 0.302 4.655 4.350 0.005 0.000 0.296 90 T C 0.315 175.033 174.700 0.029 0.000 1.117 90 T CA -0.852 61.225 62.100 -0.037 0.000 1.006 90 T CB 1.997 70.888 68.868 0.039 0.000 1.191 90 T HN 0.407 nan 8.240 nan 0.000 0.508 91 D N 0.248 120.678 120.400 0.049 0.000 2.178 91 D HA -0.071 4.572 4.640 0.005 0.000 0.202 91 D C 1.627 177.986 176.300 0.099 0.000 0.974 91 D CA 1.117 55.158 54.000 0.070 0.000 0.841 91 D CB 0.100 40.929 40.800 0.049 0.000 0.953 91 D HN 0.822 nan 8.370 nan 0.000 0.478 92 E N 0.512 120.773 120.200 0.101 0.000 2.107 92 E HA -0.090 4.263 4.350 0.005 0.000 0.191 92 E C 2.003 178.710 176.600 0.179 0.000 0.982 92 E CA 0.438 56.904 56.400 0.110 0.000 0.809 92 E CB 0.247 29.998 29.700 0.085 0.000 0.756 92 E HN 0.121 nan 8.360 nan 0.000 0.459 93 R N 0.268 120.933 120.500 0.276 0.000 2.090 93 R HA -0.033 4.310 4.340 0.005 0.000 0.228 93 R C 2.240 178.878 176.300 0.564 0.000 1.110 93 R CA 1.058 57.468 56.100 0.517 0.000 0.973 93 R CB 0.006 30.717 30.300 0.684 0.000 0.869 93 R HN -0.016 nan 8.270 nan 0.000 0.440 94 K N 0.512 121.177 120.400 0.441 0.000 2.360 94 K HA -0.156 4.167 4.320 0.005 0.000 0.201 94 K C 1.890 178.611 176.600 0.202 0.000 1.046 94 K CA 1.044 57.555 56.287 0.373 0.000 0.945 94 K CB 0.111 32.769 32.500 0.263 0.000 0.750 94 K HN 0.260 nan 8.250 nan 0.000 0.464 95 Q N -0.838 119.046 119.800 0.140 0.000 2.245 95 Q HA -0.006 4.337 4.340 0.005 0.000 0.201 95 Q C 1.495 177.477 176.000 -0.030 0.000 0.955 95 Q CA 1.015 56.849 55.803 0.051 0.000 0.870 95 Q CB 0.414 29.175 28.738 0.038 0.000 0.945 95 Q HN 0.107 nan 8.270 nan 0.000 0.461 96 S N -1.200 114.436 115.700 -0.105 0.000 2.506 96 S HA 0.155 4.628 4.470 0.005 0.000 0.219 96 S C -0.603 173.649 174.600 -0.581 0.000 1.031 96 S CA -0.048 57.896 58.200 -0.426 0.000 0.911 96 S CB 0.459 63.230 63.200 -0.714 0.000 0.812 96 S HN 0.188 nan 8.310 nan 0.000 0.497 97 Y N 1.108 121.426 120.300 0.029 0.000 2.576 97 Y HA 0.551 5.104 4.550 0.005 0.000 0.346 97 Y C -0.684 175.186 175.900 -0.050 0.000 1.018 97 Y CA -1.646 56.404 58.100 -0.083 0.000 1.050 97 Y CB 0.832 39.130 38.460 -0.270 0.000 1.280 97 Y HN -0.129 nan 8.280 nan 0.000 0.474 98 D N 1.100 121.559 120.400 0.100 0.000 2.175 98 D HA 0.402 5.045 4.640 0.005 0.000 0.248 98 D C -1.165 175.186 176.300 0.085 0.000 1.047 98 D CA -0.022 54.071 54.000 0.153 0.000 0.883 98 D CB 1.093 41.988 40.800 0.158 0.000 1.180 98 D HN 0.232 nan 8.370 nan 0.000 0.438 99 F N 0.283 120.408 119.950 0.292 0.000 2.538 99 F HA 0.264 4.794 4.527 0.005 0.000 0.325 99 F C 1.145 177.160 175.800 0.358 0.000 1.066 99 F CA -0.835 57.339 58.000 0.290 0.000 0.946 99 F CB 1.477 40.592 39.000 0.191 0.000 1.199 99 F HN 0.146 nan 8.300 nan 0.000 0.473 100 S N 0.629 116.710 115.700 0.635 0.000 2.624 100 S HA 0.212 4.685 4.470 0.005 0.000 0.263 100 S C -0.382 174.436 174.600 0.364 0.000 1.287 100 S CA -1.116 57.391 58.200 0.511 0.000 0.990 100 S CB 0.486 64.009 63.200 0.539 0.000 0.950 100 S HN 0.514 nan 8.310 nan 0.000 0.561 101 D N 2.878 123.433 120.400 0.259 0.000 2.478 101 D HA 0.176 4.819 4.640 0.005 0.000 0.234 101 D C -2.041 174.403 176.300 0.239 0.000 1.154 101 D CA -0.541 53.570 54.000 0.185 0.000 0.874 101 D CB 0.014 40.890 40.800 0.127 0.000 1.198 101 D HN 0.444 nan 8.370 nan 0.000 0.455 102 P HA -0.068 nan 4.420 nan 0.000 0.267 102 P C -0.242 177.222 177.300 0.273 0.000 1.200 102 P CA 0.266 63.468 63.100 0.171 0.000 0.772 102 P CB 0.107 31.831 31.700 0.040 0.000 0.855 103 Y N 0.478 120.991 120.300 0.356 0.000 2.527 103 Y HA 0.639 5.192 4.550 0.005 0.000 0.247 103 Y C -0.640 175.684 175.900 0.707 0.000 1.138 103 Y CA -0.880 57.498 58.100 0.464 0.000 1.228 103 Y CB 0.342 39.132 38.460 0.551 0.000 1.252 103 Y HN 0.124 nan 8.280 nan 0.000 0.531 104 F N 1.285 121.244 119.950 0.015 0.000 2.688 104 F HA 0.427 4.957 4.527 0.006 0.000 0.308 104 F C -1.313 174.324 175.800 -0.271 0.000 1.117 104 F CA -1.232 56.746 58.000 -0.037 0.000 0.976 104 F CB 1.734 40.673 39.000 -0.102 0.000 1.291 104 F HN -0.013 nan 8.300 nan 0.000 0.439 105 E N 3.186 123.058 120.200 -0.546 0.000 2.183 105 E HA 0.810 5.164 4.350 0.005 0.000 0.271 105 E C -1.579 174.687 176.600 -0.558 0.000 0.919 105 E CA -0.622 55.430 56.400 -0.581 0.000 0.781 105 E CB 1.839 31.251 29.700 -0.481 0.000 1.140 105 E HN 0.806 nan 8.360 nan 0.000 0.402 106 A N 2.712 125.207 122.820 -0.541 0.000 2.552 106 A HA 0.773 5.096 4.320 0.005 0.000 0.288 106 A C -0.909 176.523 177.584 -0.253 0.000 1.193 106 A CA -0.531 51.315 52.037 -0.319 0.000 0.713 106 A CB 2.169 20.988 19.000 -0.302 0.000 1.305 106 A HN 0.504 nan 8.150 nan 0.000 0.424 107 T N -0.386 114.084 114.554 -0.141 0.000 2.889 107 T HA 0.475 4.828 4.350 0.005 0.000 0.315 107 T C -1.599 173.015 174.700 -0.145 0.000 1.291 107 T CA -0.491 61.538 62.100 -0.118 0.000 1.028 107 T CB 1.410 70.229 68.868 -0.082 0.000 1.235 107 T HN 0.576 nan 8.240 nan 0.000 0.491 108 Q N 2.017 121.673 119.800 -0.240 0.000 2.332 108 Q HA 0.487 4.830 4.340 0.005 0.000 0.263 108 Q C 0.228 175.747 176.000 -0.801 0.000 0.979 108 Q CA -0.208 55.288 55.803 -0.513 0.000 0.885 108 Q CB 1.181 29.516 28.738 -0.673 0.000 1.218 108 Q HN 0.676 nan 8.270 nan 0.000 0.405 109 V N -0.795 118.781 119.914 -0.564 0.000 3.102 109 V HA 0.653 4.776 4.120 0.005 0.000 0.312 109 V C -0.340 175.593 176.094 -0.267 0.000 1.135 109 V CA -1.204 60.869 62.300 -0.378 0.000 1.022 109 V CB 1.929 33.668 31.823 -0.140 0.000 1.056 109 V HN 0.607 nan 8.190 nan 0.000 0.436 110 I N 2.507 123.032 120.570 -0.075 0.000 2.304 110 I HA 0.422 4.595 4.170 0.005 0.000 0.291 110 I C -0.594 175.523 176.117 0.001 0.000 1.018 110 I CA -0.409 60.893 61.300 0.004 0.000 1.260 110 I CB 1.430 39.495 38.000 0.108 0.000 1.390 110 I HN 0.492 nan 8.210 nan 0.000 0.475 111 L N 9.496 130.710 121.223 -0.015 0.000 2.264 111 L HA 0.614 4.958 4.340 0.005 0.000 0.289 111 L C -0.186 176.684 176.870 -0.000 0.000 1.044 111 L CA -0.107 54.725 54.840 -0.014 0.000 0.807 111 L CB 1.110 43.141 42.059 -0.047 0.000 1.192 111 L HN 0.474 nan 8.230 nan 0.000 0.425 112 V N 1.433 121.354 119.914 0.012 0.000 3.160 112 V HA 0.617 4.740 4.120 0.005 0.000 0.310 112 V C -0.220 175.885 176.094 0.018 0.000 1.181 112 V CA -1.353 60.958 62.300 0.017 0.000 1.047 112 V CB 1.557 33.397 31.823 0.027 0.000 1.068 112 V HN 0.619 nan 8.190 nan 0.000 0.441 113 K N 0.406 120.816 120.400 0.018 0.000 2.319 113 K HA 0.227 4.550 4.320 0.005 0.000 0.265 113 K C 0.818 177.430 176.600 0.020 0.000 1.000 113 K CA -0.062 56.237 56.287 0.020 0.000 0.943 113 K CB 0.576 33.086 32.500 0.016 0.000 0.950 113 K HN 0.728 nan 8.250 nan 0.000 0.485 114 Q N 0.356 120.167 119.800 0.019 0.000 2.561 114 Q HA -0.088 4.256 4.340 0.005 0.000 0.217 114 Q C 1.318 177.326 176.000 0.014 0.000 0.980 114 Q CA 0.860 56.673 55.803 0.016 0.000 0.927 114 Q CB 0.097 28.843 28.738 0.014 0.000 0.980 114 Q HN 0.836 nan 8.270 nan 0.000 0.525 115 G N -0.326 108.482 108.800 0.013 0.000 3.126 115 G HA2 0.000 3.963 3.960 0.005 0.000 0.224 115 G HA3 0.000 3.963 3.960 0.005 0.000 0.224 115 G C 0.216 175.124 174.900 0.012 0.000 1.142 115 G CA -0.252 44.855 45.100 0.011 0.000 0.759 115 G HN 0.143 nan 8.290 nan 0.000 0.550 116 S N 1.404 117.114 115.700 0.015 0.000 2.549 116 S HA 0.300 4.773 4.470 0.005 0.000 0.283 116 S C -0.408 174.201 174.600 0.016 0.000 1.320 116 S CA -0.918 57.292 58.200 0.017 0.000 1.058 116 S CB 1.429 64.642 63.200 0.022 0.000 0.882 116 S HN 0.125 nan 8.310 nan 0.000 0.498 117 P HA 0.090 nan 4.420 nan 0.000 0.241 117 P C -0.120 177.191 177.300 0.018 0.000 1.191 117 P CA 0.074 63.181 63.100 0.012 0.000 0.771 117 P CB -0.104 31.600 31.700 0.006 0.000 0.929 118 V N 1.785 121.714 119.914 0.025 0.000 2.450 118 V HA -0.014 4.109 4.120 0.005 0.000 0.281 118 V C 1.481 177.599 176.094 0.040 0.000 1.019 118 V CA 0.813 63.136 62.300 0.038 0.000 1.062 118 V CB 0.133 31.987 31.823 0.052 0.000 0.979 118 V HN 0.106 nan 8.190 nan 0.000 0.477 119 K N 3.231 123.655 120.400 0.039 0.000 2.370 119 K HA 0.208 4.531 4.320 0.005 0.000 0.194 119 K C 0.283 176.910 176.600 0.045 0.000 1.070 119 K CA 0.211 56.520 56.287 0.037 0.000 0.998 119 K CB 0.402 32.917 32.500 0.025 0.000 0.911 119 K HN 0.904 nan 8.250 nan 0.000 0.533 120 N N -1.972 116.759 118.700 0.052 0.000 3.039 120 N HA 0.300 5.043 4.740 0.005 0.000 0.257 120 N C 0.052 175.605 175.510 0.072 0.000 1.497 120 N CA -0.439 52.642 53.050 0.051 0.000 0.861 120 N CB 0.637 39.135 38.487 0.018 0.000 1.479 120 N HN -0.173 nan 8.380 nan 0.000 0.547 121 A N -0.232 122.605 122.820 0.028 0.000 1.969 121 A HA 0.074 4.397 4.320 0.005 0.000 0.218 121 A C 1.697 179.366 177.584 0.141 0.000 1.169 121 A CA 0.919 52.976 52.037 0.033 0.000 0.635 121 A CB -1.046 17.811 19.000 -0.238 0.000 0.810 121 A HN 0.590 nan 8.150 nan 0.000 0.445 122 L N -0.328 120.966 121.223 0.118 0.000 2.275 122 L HA -0.142 4.201 4.340 0.005 0.000 0.215 122 L C 1.229 178.233 176.870 0.222 0.000 1.119 122 L CA 0.840 55.839 54.840 0.266 0.000 0.790 122 L CB -0.459 41.681 42.059 0.134 0.000 0.919 122 L HN 0.255 nan 8.230 nan 0.000 0.443 123 D N 0.077 120.554 120.400 0.127 0.000 2.378 123 D HA -0.060 4.583 4.640 0.005 0.000 0.222 123 D C 1.941 178.263 176.300 0.036 0.000 0.980 123 D CA 0.819 54.852 54.000 0.054 0.000 0.907 123 D CB 0.093 40.919 40.800 0.044 0.000 0.899 123 D HN 0.346 nan 8.370 nan 0.000 0.527 124 L N -0.047 121.260 121.223 0.139 0.000 2.591 124 L HA 0.044 4.387 4.340 0.005 0.000 0.228 124 L C 0.904 177.637 176.870 -0.229 0.000 1.133 124 L CA -0.225 54.680 54.840 0.108 0.000 0.880 124 L CB -0.118 42.139 42.059 0.329 0.000 1.033 124 L HN -0.222 nan 8.230 nan 0.000 0.450 125 K N 1.147 121.192 120.400 -0.591 0.000 2.447 125 K HA 0.206 4.529 4.320 0.005 0.000 0.281 125 K C 1.164 177.420 176.600 -0.574 0.000 1.031 125 K CA 0.968 56.634 56.287 -1.035 0.000 1.019 125 K CB 0.292 32.325 32.500 -0.778 0.000 0.918 125 K HN 0.203 nan 8.250 nan 0.000 0.476 126 G N 3.061 111.474 108.800 -0.643 0.000 2.189 126 G HA2 -0.257 3.706 3.960 0.005 0.000 0.267 126 G HA3 -0.257 3.706 3.960 0.005 0.000 0.267 126 G C -0.206 174.364 174.900 -0.549 0.000 0.975 126 G CA 0.546 45.299 45.100 -0.578 0.000 0.644 126 G HN 0.534 nan 8.290 nan 0.000 0.537 127 K N 0.900 121.048 120.400 -0.420 0.000 2.139 127 K HA 0.610 4.934 4.320 0.005 0.000 0.243 127 K C 0.484 177.034 176.600 -0.084 0.000 0.983 127 K CA 0.139 56.319 56.287 -0.178 0.000 0.890 127 K CB 1.126 33.580 32.500 -0.076 0.000 1.090 127 K HN 0.416 nan 8.250 nan 0.000 0.445 128 T N -1.182 113.418 114.554 0.077 0.000 2.767 128 T HA 0.596 4.949 4.350 0.005 0.000 0.288 128 T C 0.448 175.227 174.700 0.130 0.000 0.963 128 T CA -0.725 61.475 62.100 0.166 0.000 1.019 128 T CB 0.017 68.991 68.868 0.178 0.000 0.923 128 T HN 0.355 nan 8.240 nan 0.000 0.468 129 I N 2.632 123.290 120.570 0.146 0.000 2.378 129 I HA 0.502 4.675 4.170 0.005 0.000 0.291 129 I C 0.924 177.131 176.117 0.150 0.000 0.992 129 I CA -1.022 60.360 61.300 0.137 0.000 1.154 129 I CB 1.658 39.744 38.000 0.144 0.000 1.315 129 I HN 0.883 nan 8.210 nan 0.000 0.448 130 G N 5.998 114.905 108.800 0.179 0.000 2.333 130 G HA2 0.555 4.518 3.960 0.005 0.000 0.290 130 G HA3 0.555 4.518 3.960 0.005 0.000 0.290 130 G C -0.336 174.690 174.900 0.210 0.000 1.150 130 G CA -0.284 44.999 45.100 0.306 0.000 0.895 130 G HN 0.537 nan 8.290 nan 0.000 0.444 131 V N 0.265 120.305 119.914 0.210 0.000 3.141 131 V HA 0.655 4.779 4.120 0.005 0.000 0.312 131 V C -0.314 175.869 176.094 0.149 0.000 1.157 131 V CA -1.358 61.011 62.300 0.116 0.000 1.041 131 V CB 1.678 33.526 31.823 0.041 0.000 1.071 131 V HN 0.725 nan 8.190 nan 0.000 0.441 132 Q N 1.529 121.350 119.800 0.035 0.000 2.259 132 Q HA 0.313 4.656 4.340 0.005 0.000 0.249 132 Q C 0.011 175.984 176.000 -0.046 0.000 0.914 132 Q CA -0.364 55.423 55.803 -0.026 0.000 0.904 132 Q CB 0.939 29.541 28.738 -0.226 0.000 1.213 132 Q HN 0.896 nan 8.270 nan 0.000 0.428 133 N N 1.954 120.656 118.700 0.003 0.000 2.407 133 N HA 0.021 4.764 4.740 0.005 0.000 0.250 133 N C -0.658 174.929 175.510 0.129 0.000 1.236 133 N CA 1.321 54.397 53.050 0.043 0.000 0.879 133 N CB 0.360 38.886 38.487 0.065 0.000 1.088 133 N HN 0.805 nan 8.380 nan 0.000 0.450 134 A N 1.090 123.959 122.820 0.080 0.000 2.687 134 A HA -0.161 4.162 4.320 0.005 0.000 0.299 134 A C 0.391 178.084 177.584 0.183 0.000 1.497 134 A CA 1.393 53.474 52.037 0.073 0.000 0.751 134 A CB -2.635 16.343 19.000 -0.036 0.000 1.048 134 A HN 0.915 nan 8.150 nan 0.000 0.464 135 T N -4.056 110.555 114.554 0.094 0.000 2.926 135 T HA 0.695 5.048 4.350 0.005 0.000 0.289 135 T C 1.283 176.006 174.700 0.038 0.000 1.054 135 T CA 0.326 62.463 62.100 0.062 0.000 1.015 135 T CB 1.336 70.127 68.868 -0.128 0.000 1.167 135 T HN 1.325 nan 8.240 nan 0.000 0.526 136 T N -2.171 112.408 114.554 0.041 0.000 2.995 136 T HA 0.104 4.457 4.350 0.005 0.000 0.269 136 T C 2.222 176.933 174.700 0.019 0.000 1.091 136 T CA 1.050 63.173 62.100 0.040 0.000 1.128 136 T CB -1.021 67.879 68.868 0.052 0.000 0.891 136 T HN 0.845 nan 8.240 nan 0.000 0.492 137 G N 0.892 109.684 108.800 -0.012 0.000 2.418 137 G HA2 -0.217 3.746 3.960 0.005 0.000 0.217 137 G HA3 -0.217 3.746 3.960 0.005 0.000 0.217 137 G C 1.518 176.424 174.900 0.010 0.000 1.158 137 G CA 0.784 45.868 45.100 -0.026 0.000 0.771 137 G HN 0.601 nan 8.290 nan 0.000 0.545 138 Q N -0.048 119.758 119.800 0.010 0.000 2.050 138 Q HA -0.117 4.226 4.340 0.005 0.000 0.202 138 Q C 2.380 178.398 176.000 0.030 0.000 0.980 138 Q CA 1.598 57.413 55.803 0.020 0.000 0.840 138 Q CB -0.225 28.519 28.738 0.010 0.000 0.898 138 Q HN 0.642 nan 8.270 nan 0.000 0.424 139 E N -0.566 119.653 120.200 0.032 0.000 2.110 139 E HA -0.198 4.155 4.350 0.005 0.000 0.193 139 E C 1.794 178.420 176.600 0.043 0.000 0.988 139 E CA 0.912 57.333 56.400 0.034 0.000 0.804 139 E CB -0.086 29.637 29.700 0.037 0.000 0.745 139 E HN 0.479 nan 8.360 nan 0.000 0.458 140 A N 1.115 123.981 122.820 0.077 0.000 1.898 140 A HA -0.082 4.241 4.320 0.005 0.000 0.216 140 A C 2.350 179.999 177.584 0.107 0.000 1.181 140 A CA 1.677 53.803 52.037 0.148 0.000 0.620 140 A CB -0.611 18.565 19.000 0.295 0.000 0.819 140 A HN 0.376 nan 8.150 nan 0.000 0.442 141 A N -0.163 122.712 122.820 0.092 0.000 1.930 141 A HA -0.152 4.171 4.320 0.005 0.000 0.217 141 A C 1.884 179.465 177.584 -0.005 0.000 1.175 141 A CA 1.608 53.679 52.037 0.057 0.000 0.627 141 A CB -0.470 18.581 19.000 0.086 0.000 0.815 141 A HN 0.631 nan 8.150 nan 0.000 0.443 142 E N -0.632 119.573 120.200 0.010 0.000 2.274 142 E HA -0.116 4.237 4.350 0.005 0.000 0.194 142 E C 1.954 178.530 176.600 -0.039 0.000 0.996 142 E CA 0.840 57.243 56.400 0.004 0.000 0.840 142 E CB -0.041 29.669 29.700 0.018 0.000 0.772 142 E HN 0.634 nan 8.360 nan 0.000 0.491 143 K N 0.990 121.352 120.400 -0.063 0.000 2.097 143 K HA -0.115 4.209 4.320 0.005 0.000 0.205 143 K C 2.005 178.487 176.600 -0.197 0.000 1.050 143 K CA 0.582 56.812 56.287 -0.095 0.000 0.938 143 K CB 0.085 32.541 32.500 -0.073 0.000 0.718 143 K HN 0.077 nan 8.250 nan 0.000 0.442 144 L N -0.374 120.633 121.223 -0.360 0.000 1.948 144 L HA -0.163 4.180 4.340 0.005 0.000 0.212 144 L C 1.381 177.808 176.870 -0.737 0.000 1.074 144 L CA 1.561 55.937 54.840 -0.772 0.000 0.753 144 L CB -0.172 41.074 42.059 -1.355 0.000 0.888 144 L HN 0.177 nan 8.230 nan 0.000 0.432 145 F N -1.084 118.866 119.950 -0.001 0.000 2.729 145 F HA 0.508 5.038 4.527 0.005 0.000 0.315 145 F C 0.883 176.692 175.800 0.014 0.000 1.102 145 F CA -0.044 57.956 58.000 0.000 0.000 1.204 145 F CB -0.188 38.808 39.000 -0.006 0.000 1.052 145 F HN 0.113 nan 8.300 nan 0.000 0.551 146 G N 1.105 109.957 108.800 0.087 0.000 2.710 146 G HA2 -0.170 3.793 3.960 0.005 0.000 0.668 146 G HA3 -0.170 3.793 3.960 0.005 0.000 0.668 146 G C -0.635 174.317 174.900 0.087 0.000 1.320 146 G CA -1.243 43.900 45.100 0.072 0.000 0.860 146 G HN 0.174 nan 8.290 nan 0.000 0.538 147 K N 0.008 120.445 120.400 0.062 0.000 2.258 147 K HA 0.599 4.922 4.320 0.005 0.000 0.264 147 K C 0.704 177.345 176.600 0.069 0.000 1.007 147 K CA 0.666 56.986 56.287 0.056 0.000 0.941 147 K CB 1.109 33.628 32.500 0.032 0.000 0.966 147 K HN 1.705 nan 8.250 nan 0.000 0.480 148 G N 1.133 109.971 108.800 0.063 0.000 2.325 148 G HA2 0.075 4.038 3.960 0.005 0.000 0.297 148 G HA3 0.075 4.038 3.960 0.005 0.000 0.297 148 G C -2.555 172.364 174.900 0.032 0.000 1.448 148 G CA -0.952 44.181 45.100 0.055 0.000 0.838 148 G HN 0.351 nan 8.290 nan 0.000 0.579 149 P HA -0.104 nan 4.420 nan 0.000 0.225 149 P C 1.022 178.276 177.300 -0.077 0.000 1.148 149 P CA 0.914 63.967 63.100 -0.078 0.000 0.779 149 P CB 0.023 31.642 31.700 -0.134 0.000 0.780 150 H N -0.259 118.821 119.070 0.016 0.000 2.489 150 H HA 0.076 4.636 4.556 0.005 0.000 0.293 150 H C 1.017 176.367 175.328 0.038 0.000 1.066 150 H CA 0.600 56.665 56.048 0.028 0.000 1.305 150 H CB -0.186 29.598 29.762 0.036 0.000 1.386 150 H HN 0.238 nan 8.280 nan 0.000 0.551 151 I N 2.510 123.160 120.570 0.133 0.000 2.315 151 I HA 0.068 4.241 4.170 0.005 0.000 0.291 151 I C -0.062 176.045 176.117 -0.018 0.000 1.006 151 I CA -0.372 60.973 61.300 0.075 0.000 1.265 151 I CB 0.880 38.922 38.000 0.070 0.000 1.387 151 I HN -0.265 nan 8.210 nan 0.000 0.475 152 K N 6.537 126.904 120.400 -0.055 0.000 2.265 152 K HA 0.480 4.803 4.320 0.005 0.000 0.267 152 K C -0.797 175.488 176.600 -0.524 0.000 0.994 152 K CA -0.902 55.222 56.287 -0.270 0.000 0.860 152 K CB 1.722 34.106 32.500 -0.192 0.000 1.099 152 K HN 0.313 nan 8.250 nan 0.000 0.448 153 K N 2.304 122.334 120.400 -0.617 0.000 2.185 153 K HA 0.513 4.836 4.320 0.005 0.000 0.269 153 K C -0.646 175.520 176.600 -0.724 0.000 0.987 153 K CA -0.277 55.718 56.287 -0.487 0.000 0.865 153 K CB 0.722 33.095 32.500 -0.211 0.000 1.090 153 K HN 0.276 nan 8.250 nan 0.000 0.450 154 F N 0.044 119.990 119.950 -0.007 0.000 2.598 154 F HA 0.273 4.802 4.527 0.003 0.000 0.327 154 F C 1.477 177.275 175.800 -0.002 0.000 1.057 154 F CA -1.026 56.971 58.000 -0.006 0.000 0.957 154 F CB 1.560 40.550 39.000 -0.017 0.000 1.278 154 F HN 0.468 nan 8.300 nan 0.000 0.484 155 E N 0.246 120.571 120.200 0.208 0.000 2.274 155 E HA 0.001 4.354 4.350 0.005 0.000 0.194 155 E C 0.252 176.916 176.600 0.106 0.000 0.996 155 E CA 0.850 57.339 56.400 0.148 0.000 0.840 155 E CB 0.055 29.836 29.700 0.135 0.000 0.772 155 E HN 0.663 nan 8.360 nan 0.000 0.491 156 T N -4.937 109.670 114.554 0.089 0.000 2.901 156 T HA 0.348 4.701 4.350 0.005 0.000 0.293 156 T C 0.859 175.557 174.700 -0.003 0.000 1.084 156 T CA -0.334 61.776 62.100 0.017 0.000 1.008 156 T CB 1.407 70.297 68.868 0.037 0.000 1.170 156 T HN -0.196 nan 8.240 nan 0.000 0.509 157 T N 0.871 115.412 114.554 -0.022 0.000 2.904 157 T HA -0.042 4.311 4.350 0.005 0.000 0.267 157 T C 2.119 176.768 174.700 -0.085 0.000 1.059 157 T CA 0.867 62.957 62.100 -0.016 0.000 1.137 157 T CB -0.308 68.622 68.868 0.104 0.000 0.879 157 T HN 0.472 nan 8.240 nan 0.000 0.467 158 V N 1.455 121.335 119.914 -0.057 0.000 2.252 158 V HA -0.182 3.941 4.120 0.005 0.000 0.249 158 V C 2.655 178.648 176.094 -0.169 0.000 1.056 158 V CA 1.583 63.825 62.300 -0.096 0.000 1.022 158 V CB -0.756 31.056 31.823 -0.017 0.000 0.641 158 V HN 0.321 nan 8.190 nan 0.000 0.445 159 V N 0.009 119.823 119.914 -0.167 0.000 2.515 159 V HA -0.202 3.921 4.120 0.005 0.000 0.250 159 V C 2.640 178.358 176.094 -0.626 0.000 1.058 159 V CA 1.689 63.811 62.300 -0.298 0.000 1.064 159 V CB -1.025 30.685 31.823 -0.189 0.000 0.675 159 V HN 0.563 nan 8.190 nan 0.000 0.461 160 A N 0.244 122.741 122.820 -0.539 0.000 1.908 160 A HA -0.195 4.129 4.320 0.005 0.000 0.218 160 A C 2.155 179.507 177.584 -0.387 0.000 1.181 160 A CA 2.011 53.721 52.037 -0.544 0.000 0.627 160 A CB -0.521 18.433 19.000 -0.076 0.000 0.818 160 A HN 0.517 nan 8.150 nan 0.000 0.445 161 I N -1.132 119.239 120.570 -0.332 0.000 2.315 161 I HA -0.264 3.909 4.170 0.005 0.000 0.248 161 I C 2.651 178.591 176.117 -0.295 0.000 1.117 161 I CA 1.421 62.509 61.300 -0.354 0.000 1.404 161 I CB -0.285 37.360 38.000 -0.591 0.000 1.071 161 I HN 0.308 nan 8.210 nan 0.000 0.419 162 M N -0.150 119.280 119.600 -0.283 0.000 2.279 162 M HA -0.168 4.315 4.480 0.005 0.000 0.264 162 M C 1.998 178.182 176.300 -0.193 0.000 1.062 162 M CA 1.406 56.588 55.300 -0.197 0.000 1.099 162 M CB -0.145 32.355 32.600 -0.166 0.000 1.394 162 M HN 0.121 nan 8.290 nan 0.000 0.426 163 E N 0.055 120.078 120.200 -0.294 0.000 2.285 163 E HA -0.101 4.252 4.350 0.005 0.000 0.194 163 E C 1.867 178.406 176.600 -0.102 0.000 0.997 163 E CA 0.761 57.036 56.400 -0.208 0.000 0.845 163 E CB -0.052 29.459 29.700 -0.316 0.000 0.782 163 E HN 0.398 nan 8.360 nan 0.000 0.491 164 L N 0.327 121.479 121.223 -0.119 0.000 2.131 164 L HA -0.044 4.300 4.340 0.005 0.000 0.206 164 L C 2.105 178.949 176.870 -0.044 0.000 1.087 164 L CA 1.157 55.959 54.840 -0.063 0.000 0.767 164 L CB -0.246 41.766 42.059 -0.079 0.000 0.917 164 L HN 0.026 nan 8.230 nan 0.000 0.441 165 L N 0.403 121.590 121.223 -0.059 0.000 2.141 165 L HA -0.145 4.198 4.340 0.005 0.000 0.209 165 L C 1.627 178.488 176.870 -0.014 0.000 1.094 165 L CA 1.333 56.159 54.840 -0.023 0.000 0.763 165 L CB -0.799 41.252 42.059 -0.012 0.000 0.908 165 L HN 0.549 nan 8.230 nan 0.000 0.437 166 N N -0.354 118.332 118.700 -0.024 0.000 2.270 166 N HA 0.066 4.809 4.740 0.005 0.000 0.198 166 N C 1.179 176.689 175.510 -0.001 0.000 1.117 166 N CA 0.656 53.699 53.050 -0.012 0.000 0.845 166 N CB 0.470 38.947 38.487 -0.016 0.000 0.980 166 N HN 0.194 nan 8.380 nan 0.000 0.486 167 G N -1.371 107.429 108.800 0.001 0.000 2.179 167 G HA2 -0.266 3.697 3.960 0.005 0.000 0.260 167 G HA3 -0.266 3.697 3.960 0.005 0.000 0.260 167 G C 1.011 175.926 174.900 0.025 0.000 0.977 167 G CA 0.266 45.374 45.100 0.013 0.000 0.641 167 G HN 0.664 nan 8.290 nan 0.000 0.533 168 G N -0.538 108.277 108.800 0.025 0.000 2.422 168 G HA2 0.344 4.307 3.960 0.005 0.000 0.218 168 G HA3 0.344 4.307 3.960 0.005 0.000 0.218 168 G C 0.986 175.935 174.900 0.082 0.000 1.146 168 G CA 2.312 47.444 45.100 0.054 0.000 0.769 168 G HN 1.804 nan 8.290 nan 0.000 0.547 169 V N -3.479 116.478 119.914 0.072 0.000 2.960 169 V HA 0.577 4.700 4.120 0.005 0.000 0.315 169 V C 0.011 176.140 176.094 0.058 0.000 1.087 169 V CA -0.801 61.553 62.300 0.090 0.000 0.982 169 V CB 2.099 34.002 31.823 0.134 0.000 1.039 169 V HN -0.023 nan 8.190 nan 0.000 0.437 170 D N 1.446 121.884 120.400 0.063 0.000 2.271 170 D HA 0.427 5.070 4.640 0.005 0.000 0.206 170 D C 0.668 176.994 176.300 0.043 0.000 0.967 170 D CA 1.621 55.648 54.000 0.045 0.000 0.867 170 D CB 1.072 41.896 40.800 0.040 0.000 0.960 170 D HN 0.986 nan 8.370 nan 0.000 0.509 171 A N -0.052 122.801 122.820 0.056 0.000 2.606 171 A HA 0.580 4.903 4.320 0.005 0.000 0.293 171 A C -1.447 176.168 177.584 0.052 0.000 1.082 171 A CA -0.552 51.516 52.037 0.052 0.000 0.685 171 A CB 1.822 20.865 19.000 0.072 0.000 1.284 171 A HN -0.108 nan 8.150 nan 0.000 0.408 172 V N 1.678 121.607 119.914 0.025 0.000 2.531 172 V HA 0.435 4.558 4.120 0.005 0.000 0.301 172 V C -0.683 175.407 176.094 -0.006 0.000 1.034 172 V CA -0.194 62.114 62.300 0.013 0.000 0.865 172 V CB 1.589 33.389 31.823 -0.038 0.000 0.995 172 V HN 0.694 nan 8.190 nan 0.000 0.424 173 I N 4.304 124.873 120.570 -0.002 0.000 2.307 173 I HA 0.555 4.728 4.170 0.005 0.000 0.289 173 I C 0.213 176.283 176.117 -0.078 0.000 1.021 173 I CA 0.310 61.571 61.300 -0.065 0.000 1.224 173 I CB 1.578 39.554 38.000 -0.041 0.000 1.376 173 I HN 0.679 nan 8.210 nan 0.000 0.470 174 T N 3.447 117.936 114.554 -0.108 0.000 2.787 174 T HA 0.256 4.609 4.350 0.005 0.000 0.297 174 T C -1.215 173.449 174.700 -0.060 0.000 1.221 174 T CA -0.697 61.372 62.100 -0.051 0.000 1.006 174 T CB 1.398 70.263 68.868 -0.005 0.000 1.328 174 T HN 0.388 nan 8.240 nan 0.000 0.509 175 D N 2.632 123.063 120.400 0.052 0.000 2.472 175 D HA 0.077 4.720 4.640 0.005 0.000 0.237 175 D C 1.519 177.836 176.300 0.028 0.000 1.141 175 D CA 0.046 54.096 54.000 0.084 0.000 0.875 175 D CB 0.651 41.626 40.800 0.292 0.000 1.192 175 D HN 0.594 nan 8.370 nan 0.000 0.450 176 N N 2.076 120.785 118.700 0.014 0.000 2.069 176 N HA -0.253 4.490 4.740 0.005 0.000 0.191 176 N C 1.402 176.940 175.510 0.046 0.000 1.031 176 N CA 1.658 54.710 53.050 0.003 0.000 0.852 176 N CB -0.553 37.924 38.487 -0.016 0.000 1.018 176 N HN 0.386 nan 8.380 nan 0.000 0.423 177 A N 0.624 123.522 122.820 0.131 0.000 2.015 177 A HA 0.087 4.410 4.320 0.005 0.000 0.219 177 A C 2.517 180.143 177.584 0.071 0.000 1.163 177 A CA 1.086 53.223 52.037 0.167 0.000 0.646 177 A CB -0.485 18.715 19.000 0.334 0.000 0.806 177 A HN 0.198 nan 8.150 nan 0.000 0.448 178 V N -0.550 119.366 119.914 0.003 0.000 2.346 178 V HA -0.122 4.001 4.120 0.005 0.000 0.244 178 V C 3.014 179.050 176.094 -0.097 0.000 1.037 178 V CA 1.652 63.841 62.300 -0.186 0.000 1.029 178 V CB -0.997 30.505 31.823 -0.535 0.000 0.663 178 V HN 0.568 nan 8.190 nan 0.000 0.454 179 A N 0.482 123.267 122.820 -0.057 0.000 1.902 179 A HA -0.213 4.110 4.320 0.005 0.000 0.217 179 A C 2.050 179.648 177.584 0.023 0.000 1.181 179 A CA 1.958 53.983 52.037 -0.021 0.000 0.623 179 A CB -0.675 18.304 19.000 -0.035 0.000 0.818 179 A HN 0.572 nan 8.150 nan 0.000 0.443 180 N N -0.247 118.462 118.700 0.015 0.000 2.120 180 N HA -0.169 4.574 4.740 0.005 0.000 0.188 180 N C 1.711 177.228 175.510 0.012 0.000 1.024 180 N CA 1.682 54.745 53.050 0.022 0.000 0.852 180 N CB -0.370 38.136 38.487 0.031 0.000 1.003 180 N HN 0.656 nan 8.380 nan 0.000 0.424 181 E N -0.006 120.190 120.200 -0.005 0.000 2.072 181 E HA -0.143 4.210 4.350 0.005 0.000 0.191 181 E C 1.852 178.421 176.600 -0.051 0.000 0.985 181 E CA 0.865 57.234 56.400 -0.052 0.000 0.801 181 E CB -0.332 29.298 29.700 -0.117 0.000 0.750 181 E HN 0.444 nan 8.360 nan 0.000 0.452 182 Y N -0.425 119.801 120.300 -0.122 0.000 2.242 182 Y HA -0.143 4.409 4.550 0.004 0.000 0.291 182 Y C 2.012 177.865 175.900 -0.080 0.000 1.137 182 Y CA 1.404 59.437 58.100 -0.112 0.000 1.181 182 Y CB -0.068 38.326 38.460 -0.109 0.000 0.989 182 Y HN -0.060 nan 8.280 nan 0.000 0.527 183 V N 0.232 120.190 119.914 0.074 0.000 2.358 183 V HA -0.274 3.849 4.120 0.005 0.000 0.246 183 V C 2.265 178.323 176.094 -0.059 0.000 1.047 183 V CA 2.238 64.550 62.300 0.020 0.000 1.035 183 V CB -0.524 31.326 31.823 0.044 0.000 0.658 183 V HN 0.220 nan 8.190 nan 0.000 0.452 184 K N 0.531 120.895 120.400 -0.060 0.000 2.057 184 K HA -0.105 4.218 4.320 0.005 0.000 0.206 184 K C 1.820 178.353 176.600 -0.112 0.000 1.050 184 K CA 1.437 57.682 56.287 -0.069 0.000 0.935 184 K CB -0.204 32.266 32.500 -0.049 0.000 0.715 184 K HN 0.408 nan 8.250 nan 0.000 0.439 185 N N 0.524 119.123 118.700 -0.169 0.000 2.409 185 N HA -0.039 4.704 4.740 0.005 0.000 0.179 185 N C -0.458 174.893 175.510 -0.265 0.000 1.032 185 N CA 0.675 53.599 53.050 -0.211 0.000 0.898 185 N CB 0.171 38.509 38.487 -0.249 0.000 0.971 185 N HN 0.207 nan 8.380 nan 0.000 0.441 186 N N 0.844 119.346 118.700 -0.330 0.000 2.844 186 N HA 0.162 4.906 4.740 0.005 0.000 0.268 186 N C -2.163 173.243 175.510 -0.172 0.000 1.574 186 N CA -0.876 51.980 53.050 -0.324 0.000 0.838 186 N CB 2.036 40.151 38.487 -0.620 0.000 1.177 186 N HN 0.132 nan 8.380 nan 0.000 0.495 187 P HA -0.108 nan 4.420 nan 0.000 0.223 187 P C 0.918 178.191 177.300 -0.046 0.000 1.151 187 P CA 1.005 64.068 63.100 -0.062 0.000 0.787 187 P CB 0.235 31.904 31.700 -0.053 0.000 0.788 188 N N 0.484 119.150 118.700 -0.057 0.000 2.443 188 N HA -0.132 4.612 4.740 0.005 0.000 0.184 188 N C 1.242 176.740 175.510 -0.021 0.000 1.037 188 N CA 0.927 53.954 53.050 -0.038 0.000 0.896 188 N CB -0.518 37.942 38.487 -0.044 0.000 0.959 188 N HN 0.125 nan 8.380 nan 0.000 0.442 189 K N 0.591 120.981 120.400 -0.017 0.000 2.400 189 K HA 0.076 4.399 4.320 0.005 0.000 0.194 189 K C 0.076 176.696 176.600 0.033 0.000 1.033 189 K CA -0.002 56.301 56.287 0.027 0.000 1.021 189 K CB 0.174 32.728 32.500 0.089 0.000 0.808 189 K HN 0.067 nan 8.250 nan 0.000 0.505 190 K N 0.892 121.303 120.400 0.017 0.000 3.244 190 K HA -0.174 4.149 4.320 0.005 0.000 0.270 190 K C -0.321 176.297 176.600 0.030 0.000 1.016 190 K CA 0.545 56.843 56.287 0.017 0.000 0.754 190 K CB -2.270 30.237 32.500 0.012 0.000 1.326 190 K HN 0.220 nan 8.250 nan 0.000 0.465 191 L N 0.481 121.731 121.223 0.045 0.000 2.334 191 L HA 0.420 4.763 4.340 0.005 0.000 0.270 191 L C 0.828 177.721 176.870 0.040 0.000 1.018 191 L CA -0.799 54.072 54.840 0.053 0.000 0.811 191 L CB 1.598 43.715 42.059 0.097 0.000 1.271 191 L HN 0.275 nan 8.230 nan 0.000 0.443 192 Q N 0.256 120.076 119.800 0.033 0.000 2.389 192 Q HA 0.613 4.956 4.340 0.005 0.000 0.277 192 Q C -1.717 174.297 176.000 0.025 0.000 1.082 192 Q CA -0.929 54.891 55.803 0.027 0.000 0.810 192 Q CB 2.534 31.285 28.738 0.023 0.000 1.374 192 Q HN 0.291 nan 8.270 nan 0.000 0.422 193 V N 3.095 123.022 119.914 0.022 0.000 2.364 193 V HA 0.309 4.432 4.120 0.005 0.000 0.272 193 V C -0.381 175.728 176.094 0.024 0.000 1.036 193 V CA -0.640 61.670 62.300 0.017 0.000 0.880 193 V CB 1.080 32.910 31.823 0.011 0.000 0.991 193 V HN 0.686 nan 8.190 nan 0.000 0.460 194 I N 4.911 125.502 120.570 0.033 0.000 2.307 194 I HA 0.405 4.578 4.170 0.005 0.000 0.289 194 I C 0.489 176.653 176.117 0.078 0.000 1.021 194 I CA -0.294 61.039 61.300 0.055 0.000 1.224 194 I CB 1.176 39.217 38.000 0.068 0.000 1.376 194 I HN 0.647 nan 8.210 nan 0.000 0.470 195 E N 4.571 124.817 120.200 0.076 0.000 2.216 195 E HA 0.249 4.602 4.350 0.005 0.000 0.279 195 E C -0.794 175.894 176.600 0.146 0.000 0.997 195 E CA -0.447 56.015 56.400 0.103 0.000 0.817 195 E CB 1.921 31.657 29.700 0.060 0.000 1.096 195 E HN 0.304 nan 8.360 nan 0.000 0.393 196 D N 3.520 124.077 120.400 0.261 0.000 2.400 196 D HA 0.155 4.798 4.640 0.005 0.000 0.272 196 D C -1.833 174.549 176.300 0.136 0.000 1.220 196 D CA -2.199 51.900 54.000 0.165 0.000 0.897 196 D CB 1.061 41.907 40.800 0.077 0.000 1.134 196 D HN 0.129 nan 8.370 nan 0.000 0.507 197 P HA -0.116 nan 4.420 nan 0.000 0.220 197 P C 1.153 178.456 177.300 0.005 0.000 1.148 197 P CA 0.673 63.806 63.100 0.055 0.000 0.803 197 P CB 0.753 32.471 31.700 0.029 0.000 0.782 198 K N -0.376 120.006 120.400 -0.032 0.000 2.057 198 K HA -0.086 4.237 4.320 0.005 0.000 0.206 198 K C 2.266 178.793 176.600 -0.121 0.000 1.050 198 K CA 1.159 57.408 56.287 -0.063 0.000 0.935 198 K CB -0.273 32.190 32.500 -0.062 0.000 0.715 198 K HN 0.122 nan 8.250 nan 0.000 0.439 199 N N -0.154 118.409 118.700 -0.228 0.000 2.336 199 N HA -0.035 4.708 4.740 0.005 0.000 0.177 199 N C -0.441 174.807 175.510 -0.437 0.000 1.018 199 N CA 0.385 53.180 53.050 -0.425 0.000 0.878 199 N CB 0.372 38.438 38.487 -0.703 0.000 0.997 199 N HN -0.102 nan 8.380 nan 0.000 0.433 200 F N 1.296 121.222 119.950 -0.039 0.000 2.408 200 F HA 0.557 5.087 4.527 0.005 0.000 0.344 200 F C 0.721 176.495 175.800 -0.043 0.000 1.112 200 F CA -1.014 56.962 58.000 -0.040 0.000 1.096 200 F CB 1.445 40.424 39.000 -0.036 0.000 1.129 200 F HN -0.058 nan 8.300 nan 0.000 0.486 201 A N 1.666 124.573 122.820 0.144 0.000 2.256 201 A HA 0.597 4.920 4.320 0.005 0.000 0.318 201 A C 0.078 177.662 177.584 0.000 0.000 1.103 201 A CA -0.639 51.429 52.037 0.052 0.000 0.860 201 A CB 0.664 19.685 19.000 0.036 0.000 1.182 201 A HN 0.618 nan 8.150 nan 0.000 0.501 202 S N -0.276 115.395 115.700 -0.048 0.000 2.549 202 S HA 0.258 4.731 4.470 0.005 0.000 0.283 202 S C -0.098 174.344 174.600 -0.263 0.000 1.320 202 S CA 0.119 58.207 58.200 -0.186 0.000 1.058 202 S CB -0.143 62.961 63.200 -0.161 0.000 0.882 202 S HN 0.589 nan 8.310 nan 0.000 0.498 203 E N 1.727 121.638 120.200 -0.481 0.000 2.312 203 E HA 0.451 4.804 4.350 0.005 0.000 0.267 203 E C -1.737 174.416 176.600 -0.745 0.000 0.894 203 E CA -0.638 55.528 56.400 -0.389 0.000 0.773 203 E CB 1.699 31.292 29.700 -0.178 0.000 1.241 203 E HN 0.609 nan 8.360 nan 0.000 0.432 204 Y N 0.484 120.714 120.300 -0.116 0.000 2.406 204 Y HA 0.329 4.883 4.550 0.005 0.000 0.340 204 Y C -0.812 175.051 175.900 -0.062 0.000 0.975 204 Y CA -1.062 56.945 58.100 -0.155 0.000 1.056 204 Y CB 1.010 39.406 38.460 -0.107 0.000 1.210 204 Y HN 0.415 nan 8.280 nan 0.000 0.448 205 Y N 1.294 121.550 120.300 -0.074 0.000 2.299 205 Y HA 0.638 5.191 4.550 0.005 0.000 0.326 205 Y C 0.699 176.439 175.900 -0.266 0.000 1.164 205 Y CA -1.567 56.367 58.100 -0.275 0.000 1.234 205 Y CB 1.214 39.298 38.460 -0.626 0.000 1.219 205 Y HN 0.692 nan 8.280 nan 0.000 0.497 206 G N 2.079 111.024 108.800 0.242 0.000 2.612 206 G HA2 0.554 4.517 3.960 0.005 0.000 0.298 206 G HA3 0.554 4.517 3.960 0.005 0.000 0.298 206 G C -1.202 174.075 174.900 0.628 0.000 1.336 206 G CA -1.178 44.225 45.100 0.505 0.000 0.953 206 G HN 0.487 nan 8.290 nan 0.000 0.482 207 M N 1.171 121.069 119.600 0.496 0.000 2.245 207 M HA 0.277 4.760 4.480 0.005 0.000 0.344 207 M C 0.163 176.246 176.300 -0.362 0.000 1.170 207 M CA 0.183 55.490 55.300 0.011 0.000 1.135 207 M CB 1.122 33.637 32.600 -0.142 0.000 1.574 207 M HN 0.428 nan 8.290 nan 0.000 0.452 208 I N 2.632 122.779 120.570 -0.706 0.000 2.498 208 I HA 0.542 4.715 4.170 0.005 0.000 0.301 208 I C -1.423 174.006 176.117 -1.146 0.000 0.984 208 I CA -0.508 60.217 61.300 -0.959 0.000 1.204 208 I CB 0.837 38.261 38.000 -0.960 0.000 1.362 208 I HN 0.501 nan 8.210 nan 0.000 0.471 209 F N 5.335 125.082 119.950 -0.338 0.000 2.613 209 F HA 0.525 5.056 4.527 0.006 0.000 0.310 209 F C -2.371 173.368 175.800 -0.100 0.000 1.085 209 F CA -2.312 55.581 58.000 -0.177 0.000 0.945 209 F CB 1.092 40.029 39.000 -0.104 0.000 1.298 209 F HN 0.236 nan 8.300 nan 0.000 0.455 210 P HA 0.027 nan 4.420 nan 0.000 0.268 210 P C -0.796 176.557 177.300 0.087 0.000 1.208 210 P CA -0.372 62.796 63.100 0.113 0.000 0.777 210 P CB 0.561 32.300 31.700 0.066 0.000 0.875 211 K N 3.136 123.556 120.400 0.033 0.000 2.472 211 K HA -0.007 4.316 4.320 0.005 0.000 0.280 211 K C 0.333 176.937 176.600 0.007 0.000 1.028 211 K CA 0.735 57.027 56.287 0.010 0.000 1.045 211 K CB -0.874 31.605 32.500 -0.036 0.000 0.902 211 K HN 0.411 nan 8.250 nan 0.000 0.478 212 N N 0.805 119.508 118.700 0.006 0.000 2.815 212 N HA -0.200 4.543 4.740 0.005 0.000 0.249 212 N C -0.936 174.557 175.510 -0.027 0.000 1.114 212 N CA 1.004 54.047 53.050 -0.013 0.000 0.717 212 N CB -1.729 36.751 38.487 -0.013 0.000 1.074 212 N HN 0.495 nan 8.380 nan 0.000 0.555 213 S N 0.857 116.538 115.700 -0.032 0.000 2.549 213 S HA 0.135 4.608 4.470 0.005 0.000 0.279 213 S C 1.450 175.960 174.600 -0.148 0.000 1.321 213 S CA -0.239 57.922 58.200 -0.064 0.000 1.054 213 S CB 0.927 64.116 63.200 -0.019 0.000 0.899 213 S HN 0.254 nan 8.310 nan 0.000 0.497 214 E N 5.353 125.482 120.200 -0.118 0.000 2.502 214 E HA -0.011 4.342 4.350 0.005 0.000 0.194 214 E C 1.301 177.796 176.600 -0.176 0.000 1.062 214 E CA 0.498 56.823 56.400 -0.125 0.000 0.867 214 E CB -0.314 29.344 29.700 -0.070 0.000 0.888 214 E HN 0.757 nan 8.360 nan 0.000 0.510 215 L N 0.561 121.641 121.223 -0.239 0.000 2.341 215 L HA 0.054 4.397 4.340 0.005 0.000 0.214 215 L C 2.711 179.224 176.870 -0.595 0.000 1.115 215 L CA 0.613 55.292 54.840 -0.268 0.000 0.820 215 L CB -0.324 41.686 42.059 -0.081 0.000 0.944 215 L HN 0.076 nan 8.230 nan 0.000 0.452 216 K N 1.178 120.988 120.400 -0.984 0.000 2.002 216 K HA -0.213 4.110 4.320 0.005 0.000 0.209 216 K C 2.144 178.497 176.600 -0.413 0.000 1.048 216 K CA 1.633 57.236 56.287 -1.140 0.000 0.930 216 K CB -0.096 31.920 32.500 -0.807 0.000 0.714 216 K HN 0.235 nan 8.250 nan 0.000 0.438 217 A N 1.490 124.154 122.820 -0.259 0.000 1.933 217 A HA -0.179 4.144 4.320 0.005 0.000 0.218 217 A C 1.941 179.472 177.584 -0.088 0.000 1.175 217 A CA 1.773 53.736 52.037 -0.124 0.000 0.628 217 A CB -0.362 18.582 19.000 -0.093 0.000 0.814 217 A HN 0.385 nan 8.150 nan 0.000 0.444 218 K N -0.597 119.739 120.400 -0.107 0.000 2.097 218 K HA -0.043 4.280 4.320 0.005 0.000 0.206 218 K C 1.816 178.401 176.600 -0.024 0.000 1.049 218 K CA 1.353 57.606 56.287 -0.056 0.000 0.933 218 K CB -0.297 32.170 32.500 -0.054 0.000 0.717 218 K HN 0.297 nan 8.250 nan 0.000 0.442 219 V N 1.900 121.798 119.914 -0.026 0.000 2.453 219 V HA -0.205 3.918 4.120 0.005 0.000 0.247 219 V C 1.512 177.653 176.094 0.079 0.000 1.048 219 V CA 1.756 64.096 62.300 0.067 0.000 1.049 219 V CB -0.371 31.595 31.823 0.239 0.000 0.672 219 V HN 0.259 nan 8.190 nan 0.000 0.457 220 D N -0.249 120.184 120.400 0.055 0.000 2.123 220 D HA -0.181 4.462 4.640 0.005 0.000 0.196 220 D C 2.236 178.565 176.300 0.049 0.000 0.992 220 D CA 1.237 55.278 54.000 0.069 0.000 0.833 220 D CB -0.166 40.661 40.800 0.045 0.000 0.954 220 D HN 0.424 nan 8.370 nan 0.000 0.455 221 E N 0.654 120.869 120.200 0.026 0.000 2.072 221 E HA -0.096 4.257 4.350 0.005 0.000 0.190 221 E C 1.919 178.538 176.600 0.031 0.000 0.982 221 E CA 0.901 57.314 56.400 0.022 0.000 0.803 221 E CB 0.025 29.730 29.700 0.009 0.000 0.755 221 E HN 0.141 nan 8.360 nan 0.000 0.453 222 A N 1.255 124.095 122.820 0.033 0.000 1.930 222 A HA -0.141 4.182 4.320 0.005 0.000 0.217 222 A C 2.203 179.819 177.584 0.053 0.000 1.175 222 A CA 1.206 53.265 52.037 0.037 0.000 0.627 222 A CB -0.564 18.453 19.000 0.028 0.000 0.815 222 A HN 0.333 nan 8.150 nan 0.000 0.443 223 L N -0.234 121.030 121.223 0.070 0.000 2.056 223 L HA -0.087 4.256 4.340 0.005 0.000 0.207 223 L C 2.153 179.071 176.870 0.080 0.000 1.078 223 L CA 2.183 57.080 54.840 0.095 0.000 0.749 223 L CB -0.473 41.664 42.059 0.130 0.000 0.901 223 L HN 0.314 nan 8.230 nan 0.000 0.433 224 K N -0.611 119.823 120.400 0.057 0.000 2.097 224 K HA -0.166 4.158 4.320 0.005 0.000 0.206 224 K C 2.064 178.689 176.600 0.041 0.000 1.049 224 K CA 1.213 57.523 56.287 0.038 0.000 0.933 224 K CB -0.308 32.209 32.500 0.028 0.000 0.717 224 K HN 0.342 nan 8.250 nan 0.000 0.442 225 N N 0.836 119.563 118.700 0.046 0.000 2.120 225 N HA -0.133 4.610 4.740 0.005 0.000 0.188 225 N C 1.633 177.182 175.510 0.065 0.000 1.024 225 N CA 1.111 54.189 53.050 0.047 0.000 0.852 225 N CB 0.023 38.535 38.487 0.041 0.000 1.003 225 N HN -0.056 nan 8.380 nan 0.000 0.424 226 V N 1.237 121.202 119.914 0.083 0.000 2.453 226 V HA -0.124 3.999 4.120 0.005 0.000 0.247 226 V C 2.316 178.507 176.094 0.163 0.000 1.048 226 V CA 0.947 63.320 62.300 0.122 0.000 1.049 226 V CB -0.211 31.694 31.823 0.137 0.000 0.672 226 V HN 0.233 nan 8.190 nan 0.000 0.457 227 I N 0.406 121.050 120.570 0.123 0.000 2.193 227 I HA -0.169 4.004 4.170 0.005 0.000 0.240 227 I C 2.281 178.441 176.117 0.072 0.000 1.084 227 I CA 1.350 62.699 61.300 0.082 0.000 1.365 227 I CB -0.503 37.467 38.000 -0.050 0.000 1.064 227 I HN 0.313 nan 8.210 nan 0.000 0.410 228 N N 0.702 119.432 118.700 0.050 0.000 2.223 228 N HA -0.146 4.597 4.740 0.005 0.000 0.185 228 N C 1.968 177.511 175.510 0.054 0.000 1.016 228 N CA 1.721 54.796 53.050 0.042 0.000 0.863 228 N CB -0.454 38.051 38.487 0.030 0.000 0.983 228 N HN 0.396 nan 8.380 nan 0.000 0.429 229 S N -1.155 114.585 115.700 0.067 0.000 2.489 229 S HA 0.156 4.629 4.470 0.005 0.000 0.228 229 S C 1.549 176.198 174.600 0.080 0.000 0.995 229 S CA 0.863 59.103 58.200 0.066 0.000 0.934 229 S CB -0.014 63.225 63.200 0.065 0.000 0.771 229 S HN 0.441 nan 8.310 nan 0.000 0.522 230 G N 1.216 110.080 108.800 0.107 0.000 2.176 230 G HA2 -0.313 3.650 3.960 0.005 0.000 0.232 230 G HA3 -0.313 3.650 3.960 0.005 0.000 0.232 230 G C 0.738 175.735 174.900 0.162 0.000 0.986 230 G CA 0.541 45.718 45.100 0.128 0.000 0.643 230 G HN 0.591 nan 8.290 nan 0.000 0.522 231 K N 0.012 120.508 120.400 0.160 0.000 2.057 231 K HA -0.017 4.306 4.320 0.005 0.000 0.207 231 K C 1.955 178.685 176.600 0.217 0.000 1.049 231 K CA 2.018 58.398 56.287 0.156 0.000 0.931 231 K CB -0.495 32.079 32.500 0.123 0.000 0.714 231 K HN 0.542 nan 8.250 nan 0.000 0.440 232 Y N 1.308 121.699 120.300 0.152 0.000 2.081 232 Y HA -0.315 4.238 4.550 0.005 0.000 0.280 232 Y C 2.241 178.345 175.900 0.340 0.000 1.163 232 Y CA 2.897 61.137 58.100 0.234 0.000 1.135 232 Y CB -0.785 37.818 38.460 0.239 0.000 0.970 232 Y HN 0.354 nan 8.280 nan 0.000 0.498 233 T N -2.224 112.621 114.554 0.486 0.000 2.788 233 T HA -0.194 4.159 4.350 0.005 0.000 0.268 233 T C 1.576 176.457 174.700 0.302 0.000 1.044 233 T CA 1.645 63.975 62.100 0.384 0.000 1.139 233 T CB -0.534 68.493 68.868 0.266 0.000 0.867 233 T HN 0.553 nan 8.240 nan 0.000 0.454 234 E N 0.746 121.081 120.200 0.226 0.000 2.153 234 E HA -0.001 4.353 4.350 0.005 0.000 0.194 234 E C 2.115 178.823 176.600 0.179 0.000 0.988 234 E CA 1.114 57.615 56.400 0.169 0.000 0.811 234 E CB -0.293 29.478 29.700 0.118 0.000 0.746 234 E HN 0.590 nan 8.360 nan 0.000 0.466 235 I N -0.145 120.549 120.570 0.206 0.000 2.333 235 I HA -0.232 3.941 4.170 0.005 0.000 0.246 235 I C 2.260 178.688 176.117 0.517 0.000 1.106 235 I CA 0.781 62.233 61.300 0.253 0.000 1.411 235 I CB -0.200 37.849 38.000 0.081 0.000 1.082 235 I HN 0.105 nan 8.210 nan 0.000 0.420 236 Y N 2.056 122.611 120.300 0.425 0.000 2.128 236 Y HA -0.303 4.250 4.550 0.006 0.000 0.284 236 Y C 2.489 178.670 175.900 0.469 0.000 1.154 236 Y CA 1.787 60.251 58.100 0.605 0.000 1.149 236 Y CB -0.030 38.652 38.460 0.370 0.000 0.976 236 Y HN -0.043 nan 8.280 nan 0.000 0.505 237 K N 0.183 120.893 120.400 0.517 0.000 2.147 237 K HA -0.211 4.112 4.320 0.005 0.000 0.205 237 K C 2.186 178.861 176.600 0.125 0.000 1.049 237 K CA 1.470 57.946 56.287 0.314 0.000 0.936 237 K CB -0.139 32.495 32.500 0.223 0.000 0.722 237 K HN 0.214 nan 8.250 nan 0.000 0.446 238 K N -0.286 120.143 120.400 0.050 0.000 2.097 238 K HA -0.166 4.157 4.320 0.005 0.000 0.206 238 K C 1.156 177.494 176.600 -0.437 0.000 1.049 238 K CA 1.502 57.648 56.287 -0.235 0.000 0.933 238 K CB 0.033 32.319 32.500 -0.355 0.000 0.717 238 K HN 0.238 nan 8.250 nan 0.000 0.442 239 W N -1.350 119.828 121.300 -0.204 0.000 3.013 239 W HA 0.185 4.848 4.660 0.005 0.000 0.280 239 W C 0.801 176.765 176.519 -0.925 0.000 1.249 239 W CA -0.509 56.477 57.345 -0.597 0.000 1.577 239 W CB 0.465 29.442 29.460 -0.805 0.000 1.057 239 W HN -0.040 nan 8.180 nan 0.000 0.613 240 F N -0.667 119.279 119.950 -0.007 0.000 2.798 240 F HA 0.391 4.921 4.527 0.005 0.000 0.328 240 F C 1.761 177.561 175.800 -0.000 0.000 1.098 240 F CA 0.143 58.086 58.000 -0.095 0.000 1.172 240 F CB 0.106 38.886 39.000 -0.366 0.000 1.072 240 F HN -0.098 nan 8.300 nan 0.000 0.555 241 G N 1.855 110.740 108.800 0.142 0.000 2.203 241 G HA2 -0.315 3.648 3.960 0.005 0.000 0.263 241 G HA3 -0.315 3.648 3.960 0.005 0.000 0.263 241 G C 0.127 175.119 174.900 0.153 0.000 1.012 241 G CA 0.933 46.098 45.100 0.108 0.000 0.749 241 G HN 0.538 nan 8.290 nan 0.000 0.512 242 K N -1.456 119.093 120.400 0.249 0.000 2.579 242 K HA 0.618 4.941 4.320 0.005 0.000 0.284 242 K C -0.764 176.026 176.600 0.317 0.000 0.990 242 K CA -1.267 55.162 56.287 0.237 0.000 0.880 242 K CB 1.414 34.039 32.500 0.208 0.000 1.488 242 K HN -0.061 nan 8.250 nan 0.000 0.425 243 E N 2.290 122.598 120.200 0.180 0.000 2.384 243 E HA 0.153 4.506 4.350 0.005 0.000 0.266 243 E C -2.046 174.526 176.600 -0.047 0.000 1.012 243 E CA -1.446 55.013 56.400 0.099 0.000 0.901 243 E CB 0.456 30.186 29.700 0.050 0.000 0.967 243 E HN 0.419 nan 8.360 nan 0.000 0.435 244 P HA 0.159 nan 4.420 nan 0.000 0.276 244 P C -0.768 176.351 177.300 -0.302 0.000 1.244 244 P CA -0.373 62.270 63.100 -0.761 0.000 0.801 244 P CB 0.774 31.857 31.700 -1.027 0.000 1.006 245 K N 2.050 122.294 120.400 -0.260 0.000 2.257 245 K HA 0.267 4.590 4.320 0.005 0.000 0.270 245 K C 1.081 177.596 176.600 -0.142 0.000 1.098 245 K CA -0.329 55.871 56.287 -0.146 0.000 0.943 245 K CB 0.200 32.637 32.500 -0.105 0.000 1.316 245 K HN 0.365 nan 8.250 nan 0.000 0.447 246 L N 1.739 122.889 121.223 -0.122 0.000 2.362 246 L HA -0.179 4.164 4.340 0.005 0.000 0.219 246 L C 1.697 178.510 176.870 -0.095 0.000 1.134 246 L CA 0.809 55.574 54.840 -0.126 0.000 0.807 246 L CB -0.352 41.638 42.059 -0.116 0.000 0.927 246 L HN 0.637 nan 8.230 nan 0.000 0.447 247 D N 0.129 120.487 120.400 -0.071 0.000 2.350 247 D HA -0.205 4.438 4.640 0.005 0.000 0.216 247 D C 1.895 178.169 176.300 -0.044 0.000 0.968 247 D CA 0.815 54.782 54.000 -0.054 0.000 0.894 247 D CB -0.216 40.559 40.800 -0.041 0.000 0.909 247 D HN 0.261 nan 8.370 nan 0.000 0.520 248 R N -0.215 120.262 120.500 -0.039 0.000 2.235 248 R HA 0.165 4.508 4.340 0.005 0.000 0.213 248 R C 1.663 177.979 176.300 0.028 0.000 1.059 248 R CA 0.418 56.533 56.100 0.025 0.000 0.997 248 R CB -0.047 30.249 30.300 -0.007 0.000 0.884 248 R HN 0.281 nan 8.270 nan 0.000 0.462 249 L N 0.053 121.250 121.223 -0.045 0.000 2.628 249 L HA 0.142 4.485 4.340 0.005 0.000 0.229 249 L C 0.732 177.546 176.870 -0.094 0.000 1.137 249 L CA 0.265 55.069 54.840 -0.061 0.000 0.909 249 L CB 0.246 42.260 42.059 -0.074 0.000 1.137 249 L HN -0.076 nan 8.230 nan 0.000 0.470 250 K N 0.362 120.701 120.400 -0.102 0.000 2.934 250 K HA 0.274 4.597 4.320 0.005 0.000 0.210 250 K C -0.014 176.513 176.600 -0.121 0.000 1.122 250 K CA -0.087 56.141 56.287 -0.098 0.000 1.033 250 K CB 0.928 33.389 32.500 -0.065 0.000 0.779 250 K HN 0.111 nan 8.250 nan 0.000 0.459 251 Q N 0.000 119.678 119.800 -0.203 0.000 2.315 251 Q HA 0.000 4.343 4.340 0.005 0.000 0.214 251 Q CA 0.000 55.674 55.803 -0.215 0.000 1.022 251 Q CB 0.000 28.579 28.738 -0.265 0.000 1.108 251 Q HN 0.000 nan 8.270 nan 0.000 0.481