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 2v55_1_D DATA FIRST_RESID 19 DATA SEQUENCE NQNVKCKIVV VGDSQCGKTA LLHVFAKDCF PENYVPTVFE NYTASFEIDT DATA SEQUENCE QRIELSLWDT SGSPYYDNVR PLSYPDSDAV LICFDISRPE TLDSVLKKWK DATA SEQUENCE GEIQEFCPNT KMLLVGCKSD LRTDVSTLVE LSNHRQTPVS YDQGANMAKQ DATA SEQUENCE IGAATYIECS ALQSENSVRD IFHVATLACV NK 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 19 N HA 0.000 nan 4.740 nan 0.000 0.220 19 N C 0.000 175.515 175.510 0.009 0.000 1.280 19 N CA 0.000 53.055 53.050 0.008 0.000 0.885 19 N CB 0.000 38.493 38.487 0.009 0.000 1.341 20 Q N 0.112 119.919 119.800 0.012 0.000 2.274 20 Q HA 0.554 4.894 4.340 0.000 0.000 0.280 20 Q C 0.822 176.832 176.000 0.017 0.000 1.047 20 Q CA 0.651 56.463 55.803 0.014 0.000 0.907 20 Q CB -1.927 26.821 28.738 0.017 0.000 1.171 20 Q HN 2.068 nan 8.270 nan 0.000 0.381 21 N N 0.454 119.163 118.700 0.016 0.000 2.178 21 N HA 0.349 5.089 4.740 0.000 0.000 0.217 21 N C 0.483 176.010 175.510 0.028 0.000 1.342 21 N CA 0.586 53.647 53.050 0.019 0.000 0.884 21 N CB 0.168 38.664 38.487 0.016 0.000 1.105 21 N HN 1.081 nan 8.380 nan 0.000 0.444 22 V N 0.223 120.157 119.914 0.034 0.000 2.607 22 V HA 0.422 4.542 4.120 0.000 0.000 0.289 22 V C 0.310 176.437 176.094 0.055 0.000 1.053 22 V CA -0.409 61.918 62.300 0.044 0.000 0.996 22 V CB 0.770 32.622 31.823 0.048 0.000 0.995 22 V HN 0.926 nan 8.190 nan 0.000 0.476 23 K N 3.181 123.617 120.400 0.061 0.000 2.613 23 K HA 0.636 4.956 4.320 0.000 0.000 0.248 23 K C -0.926 175.724 176.600 0.084 0.000 0.959 23 K CA -0.478 55.852 56.287 0.072 0.000 0.855 23 K CB 1.522 34.061 32.500 0.066 0.000 1.143 23 K HN 0.782 nan 8.250 nan 0.000 0.437 24 C N 0.496 119.854 119.300 0.097 0.000 2.435 24 C HA 0.661 5.121 4.460 0.000 0.000 0.333 24 C C -0.190 174.878 174.990 0.131 0.000 1.202 24 C CA -0.993 58.088 59.018 0.104 0.000 1.830 24 C CB 1.085 28.883 27.740 0.097 0.000 2.326 24 C HN 0.986 nan 8.230 nan 0.000 0.507 25 K N 2.307 122.794 120.400 0.146 0.000 2.182 25 K HA 0.752 5.073 4.320 0.000 0.000 0.262 25 K C -1.521 175.201 176.600 0.204 0.000 0.957 25 K CA -0.451 55.962 56.287 0.211 0.000 0.842 25 K CB 0.937 33.580 32.500 0.238 0.000 1.099 25 K HN 0.918 nan 8.250 nan 0.000 0.438 26 I N 4.308 125.037 120.570 0.265 0.000 2.478 26 I HA 0.229 4.399 4.170 0.000 0.000 0.287 26 I C -0.779 175.502 176.117 0.274 0.000 1.042 26 I CA -1.147 60.278 61.300 0.208 0.000 1.067 26 I CB 2.103 40.202 38.000 0.165 0.000 1.233 26 I HN 0.253 nan 8.210 nan 0.000 0.431 27 V N 6.594 126.624 119.914 0.193 0.000 2.547 27 V HA 0.501 4.621 4.120 0.000 0.000 0.299 27 V C -0.116 176.031 176.094 0.089 0.000 1.040 27 V CA -0.778 61.634 62.300 0.187 0.000 0.913 27 V CB 2.229 34.154 31.823 0.170 0.000 0.992 27 V HN 0.399 nan 8.190 nan 0.000 0.449 28 V N 4.753 124.704 119.914 0.062 0.000 2.407 28 V HA 0.551 4.672 4.120 0.000 0.000 0.291 28 V C -0.196 175.848 176.094 -0.084 0.000 1.018 28 V CA -0.494 61.787 62.300 -0.033 0.000 0.842 28 V CB 1.753 33.558 31.823 -0.030 0.000 0.996 28 V HN 0.774 nan 8.190 nan 0.000 0.426 29 V N 1.835 121.640 119.914 -0.181 0.000 2.919 29 V HA 1.145 5.265 4.120 0.000 0.000 0.316 29 V C 0.189 175.827 176.094 -0.760 0.000 1.077 29 V CA -0.384 61.703 62.300 -0.355 0.000 0.977 29 V CB 1.586 33.268 31.823 -0.235 0.000 1.039 29 V HN 1.234 nan 8.190 nan 0.000 0.441 30 G N 1.065 109.207 108.800 -1.097 0.000 2.402 30 G HA2 0.392 4.352 3.960 0.000 0.000 0.301 30 G HA3 0.392 4.352 3.960 0.000 0.000 0.301 30 G C -1.462 173.249 174.900 -0.315 0.000 1.615 30 G CA -0.780 43.658 45.100 -1.103 0.000 0.889 30 G HN 0.951 nan 8.290 nan 0.000 0.647 31 D N 0.556 121.057 120.400 0.169 0.000 2.622 31 D HA 0.263 4.903 4.640 0.000 0.000 0.227 31 D C 1.037 177.472 176.300 0.225 0.000 1.159 31 D CA 1.292 55.547 54.000 0.426 0.000 0.865 31 D CB 0.478 41.489 40.800 0.351 0.000 1.207 31 D HN 0.338 nan 8.370 nan 0.000 0.492 32 S N 1.531 117.376 115.700 0.242 0.000 2.549 32 S HA 0.011 4.482 4.470 0.000 0.000 0.286 32 S C 0.792 175.480 174.600 0.146 0.000 1.314 32 S CA 0.023 58.344 58.200 0.202 0.000 1.062 32 S CB 0.880 64.210 63.200 0.216 0.000 0.865 32 S HN 0.641 nan 8.310 nan 0.000 0.498 33 Q N -0.021 119.877 119.800 0.164 0.000 2.464 33 Q HA -0.207 4.133 4.340 0.000 0.000 0.246 33 Q C 0.950 176.984 176.000 0.057 0.000 0.763 33 Q CA 1.033 56.891 55.803 0.092 0.000 1.233 33 Q CB -2.292 26.409 28.738 -0.062 0.000 1.361 33 Q HN 1.032 nan 8.270 nan 0.000 0.699 34 C N -2.670 116.664 119.300 0.057 0.000 2.539 34 C HA 0.672 5.132 4.460 0.000 0.000 0.268 34 C C 1.602 176.582 174.990 -0.017 0.000 1.395 34 C CA 0.484 59.513 59.018 0.017 0.000 1.757 34 C CB -0.519 27.220 27.740 -0.000 0.000 1.851 34 C HN 1.173 nan 8.230 nan 0.000 0.545 35 G N 0.972 109.778 108.800 0.009 0.000 2.173 35 G HA2 -0.177 3.784 3.960 0.000 0.000 0.174 35 G HA3 -0.177 3.784 3.960 0.000 0.000 0.174 35 G C 0.597 175.461 174.900 -0.061 0.000 1.025 35 G CA 0.248 45.340 45.100 -0.013 0.000 0.706 35 G HN 0.567 nan 8.290 nan 0.000 0.499 36 K N -0.405 119.967 120.400 -0.045 0.000 2.026 36 K HA -0.034 4.286 4.320 0.000 0.000 0.208 36 K C 2.377 178.957 176.600 -0.034 0.000 1.048 36 K CA 1.866 58.118 56.287 -0.058 0.000 0.929 36 K CB -0.217 32.253 32.500 -0.051 0.000 0.713 36 K HN 0.309 nan 8.250 nan 0.000 0.439 37 T N 0.801 115.349 114.554 -0.010 0.000 3.067 37 T HA 0.064 4.415 4.350 0.000 0.000 0.261 37 T C 1.873 176.510 174.700 -0.104 0.000 1.110 37 T CA 0.726 62.825 62.100 -0.002 0.000 1.113 37 T CB 0.034 68.918 68.868 0.027 0.000 0.917 37 T HN 0.257 nan 8.240 nan 0.000 0.499 38 A N 1.243 123.963 122.820 -0.168 0.000 1.969 38 A HA 0.135 4.456 4.320 0.000 0.000 0.218 38 A C 2.159 179.492 177.584 -0.417 0.000 1.169 38 A CA 1.008 52.786 52.037 -0.431 0.000 0.635 38 A CB -0.464 18.288 19.000 -0.413 0.000 0.810 38 A HN 0.529 nan 8.150 nan 0.000 0.445 39 L N -1.654 119.442 121.223 -0.212 0.000 2.316 39 L HA 0.252 4.592 4.340 0.000 0.000 0.207 39 L C 1.999 178.857 176.870 -0.020 0.000 1.070 39 L CA 0.564 55.338 54.840 -0.109 0.000 0.820 39 L CB -0.078 41.936 42.059 -0.074 0.000 0.992 39 L HN 0.272 nan 8.230 nan 0.000 0.466 40 L N -0.281 120.906 121.223 -0.060 0.000 2.275 40 L HA -0.182 4.158 4.340 0.000 0.000 0.215 40 L C 2.521 179.044 176.870 -0.579 0.000 1.119 40 L CA 0.837 55.562 54.840 -0.192 0.000 0.790 40 L CB -0.672 41.295 42.059 -0.153 0.000 0.919 40 L HN 0.451 nan 8.230 nan 0.000 0.443 41 H N -0.989 117.737 119.070 -0.573 0.000 2.431 41 H HA -0.019 4.537 4.556 0.000 0.000 0.295 41 H C 2.249 177.378 175.328 -0.332 0.000 1.038 41 H CA 1.094 56.804 56.048 -0.563 0.000 1.360 41 H CB 0.578 30.125 29.762 -0.360 0.000 1.433 41 H HN 0.066 nan 8.280 nan 0.000 0.536 42 V N 1.090 120.912 119.914 -0.153 0.000 2.295 42 V HA -0.257 3.863 4.120 0.000 0.000 0.246 42 V C 2.376 178.412 176.094 -0.096 0.000 1.049 42 V CA 2.083 64.328 62.300 -0.092 0.000 1.024 42 V CB -0.792 30.993 31.823 -0.063 0.000 0.648 42 V HN 0.318 nan 8.190 nan 0.000 0.447 43 F N 1.191 120.979 119.950 -0.269 0.000 2.163 43 F HA 0.049 4.576 4.527 0.000 0.000 0.297 43 F C 1.994 177.557 175.800 -0.397 0.000 1.094 43 F CA 1.560 59.354 58.000 -0.343 0.000 1.290 43 F CB -0.288 38.349 39.000 -0.604 0.000 1.017 43 F HN 0.056 nan 8.300 nan 0.000 0.483 44 A N -0.706 121.770 122.820 -0.574 0.000 2.308 44 A HA 0.233 4.553 4.320 0.000 0.000 0.217 44 A C 1.494 178.789 177.584 -0.481 0.000 1.216 44 A CA 0.118 51.785 52.037 -0.617 0.000 0.864 44 A CB -0.277 18.469 19.000 -0.425 0.000 0.902 44 A HN 0.452 nan 8.150 nan 0.000 0.499 45 K N -1.149 118.963 120.400 -0.479 0.000 2.585 45 K HA 0.083 4.403 4.320 0.000 0.000 0.210 45 K C -0.394 176.058 176.600 -0.247 0.000 1.294 45 K CA 0.235 56.281 56.287 -0.403 0.000 1.025 45 K CB 0.850 32.944 32.500 -0.676 0.000 1.076 45 K HN 0.120 nan 8.250 nan 0.000 0.613 46 D N 1.465 121.737 120.400 -0.214 0.000 2.751 46 D HA -0.180 4.460 4.640 0.000 0.000 0.233 46 D C -1.112 175.171 176.300 -0.029 0.000 1.149 46 D CA 1.119 55.053 54.000 -0.110 0.000 0.682 46 D CB -1.282 39.455 40.800 -0.105 0.000 1.068 46 D HN 0.401 nan 8.370 nan 0.000 0.429 47 C N -1.859 117.449 119.300 0.013 0.000 3.181 47 C HA 0.675 5.135 4.460 0.000 0.000 0.362 47 C C -0.331 174.794 174.990 0.225 0.000 1.125 47 C CA -1.613 57.475 59.018 0.117 0.000 1.265 47 C CB 0.517 28.325 27.740 0.113 0.000 1.632 47 C HN 0.144 nan 8.230 nan 0.000 0.525 48 F N 3.893 123.886 119.950 0.072 0.000 2.456 48 F HA 0.603 5.131 4.527 0.000 0.000 0.358 48 F C -1.839 173.976 175.800 0.025 0.000 1.095 48 F CA -1.788 56.248 58.000 0.059 0.000 1.216 48 F CB 0.599 39.617 39.000 0.031 0.000 1.125 48 F HN 0.548 nan 8.300 nan 0.000 0.549 49 P HA -0.003 nan 4.420 nan 0.000 0.262 49 P C 0.510 177.961 177.300 0.252 0.000 1.199 49 P CA 0.280 63.442 63.100 0.102 0.000 0.763 49 P CB 0.553 32.196 31.700 -0.094 0.000 0.790 50 E N 2.681 122.943 120.200 0.103 0.000 2.072 50 E HA -0.069 4.281 4.350 0.000 0.000 0.190 50 E C 0.024 176.666 176.600 0.070 0.000 0.982 50 E CA 1.118 57.559 56.400 0.068 0.000 0.803 50 E CB 0.165 29.886 29.700 0.036 0.000 0.755 50 E HN 0.562 nan 8.360 nan 0.000 0.453 51 N N 0.184 118.921 118.700 0.061 0.000 2.399 51 N HA 0.038 4.778 4.740 0.000 0.000 0.280 51 N C -0.800 174.767 175.510 0.094 0.000 1.008 51 N CA -0.453 52.643 53.050 0.076 0.000 0.894 51 N CB 1.287 39.799 38.487 0.043 0.000 1.273 51 N HN -0.019 nan 8.380 nan 0.000 0.486 52 Y N 2.344 122.666 120.300 0.036 0.000 2.620 52 Y HA 0.144 4.694 4.550 0.000 0.000 0.330 52 Y C -0.778 175.135 175.900 0.022 0.000 1.186 52 Y CA 0.317 58.438 58.100 0.035 0.000 1.467 52 Y CB 0.566 39.053 38.460 0.045 0.000 1.262 52 Y HN 0.271 nan 8.280 nan 0.000 0.550 53 V N 8.490 127.961 119.914 -0.740 0.000 2.668 53 V HA 0.287 4.407 4.120 0.000 0.000 0.304 53 V C -2.336 173.240 176.094 -0.863 0.000 1.071 53 V CA -2.003 59.926 62.300 -0.618 0.000 0.894 53 V CB 2.047 33.717 31.823 -0.255 0.000 1.008 53 V HN 0.725 nan 8.190 nan 0.000 0.425 54 P HA 0.124 nan 4.420 nan 0.000 0.257 54 P C 0.432 177.626 177.300 -0.177 0.000 1.227 54 P CA 0.179 63.100 63.100 -0.299 0.000 0.981 54 P CB -0.302 31.407 31.700 0.015 0.000 1.044 55 T N 0.067 114.517 114.554 -0.172 0.000 2.724 55 T HA 0.162 4.512 4.350 0.000 0.000 0.324 55 T C 1.135 175.778 174.700 -0.095 0.000 1.071 55 T CA -0.377 61.662 62.100 -0.102 0.000 1.061 55 T CB 0.350 69.184 68.868 -0.056 0.000 0.990 55 T HN 0.088 nan 8.240 nan 0.000 0.543 56 V N -1.411 118.447 119.914 -0.093 0.000 4.213 56 V HA 0.457 4.577 4.120 0.000 0.000 0.179 56 V C 0.150 176.282 176.094 0.064 0.000 1.148 56 V CA -0.466 61.732 62.300 -0.169 0.000 1.346 56 V CB -0.538 31.153 31.823 -0.219 0.000 1.703 56 V HN 0.813 nan 8.190 nan 0.000 0.525 57 F N -0.086 119.796 119.950 -0.113 0.000 2.541 57 F HA 0.794 5.321 4.527 0.000 0.000 0.331 57 F C -0.135 175.649 175.800 -0.027 0.000 1.057 57 F CA -0.425 57.578 58.000 0.004 0.000 0.975 57 F CB 2.103 41.144 39.000 0.068 0.000 1.246 57 F HN 0.201 nan 8.300 nan 0.000 0.484 58 E N 1.123 121.362 120.200 0.065 0.000 2.552 58 E HA 0.106 4.456 4.350 0.000 0.000 0.297 58 E C -1.625 174.735 176.600 -0.400 0.000 1.038 58 E CA -0.594 55.695 56.400 -0.185 0.000 0.856 58 E CB 1.157 30.694 29.700 -0.271 0.000 1.222 58 E HN 0.476 nan 8.360 nan 0.000 0.422 59 N N 4.186 122.537 118.700 -0.582 0.000 2.776 59 N HA 0.195 4.935 4.740 0.000 0.000 0.245 59 N C -1.071 174.055 175.510 -0.640 0.000 1.121 59 N CA -0.186 52.375 53.050 -0.814 0.000 0.852 59 N CB 0.363 38.273 38.487 -0.961 0.000 1.142 59 N HN 0.370 nan 8.380 nan 0.000 0.514 60 Y N 0.937 121.037 120.300 -0.334 0.000 2.397 60 Y HA 0.053 4.603 4.550 0.000 0.000 0.335 60 Y C 1.460 177.211 175.900 -0.249 0.000 1.213 60 Y CA 0.161 58.115 58.100 -0.243 0.000 1.391 60 Y CB 1.072 39.422 38.460 -0.184 0.000 1.293 60 Y HN 0.194 nan 8.280 nan 0.000 0.557 61 T N 3.034 117.565 114.554 -0.039 0.000 3.064 61 T HA 0.722 5.072 4.350 0.000 0.000 0.367 61 T C -0.358 174.292 174.700 -0.083 0.000 1.202 61 T CA -0.528 61.524 62.100 -0.080 0.000 1.133 61 T CB -0.596 68.215 68.868 -0.095 0.000 1.074 61 T HN 0.801 nan 8.240 nan 0.000 0.519 62 A N 3.136 125.918 122.820 -0.064 0.000 2.806 62 A HA 1.008 5.328 4.320 0.000 0.000 0.254 62 A C 0.096 177.659 177.584 -0.034 0.000 1.437 62 A CA -0.497 51.468 52.037 -0.120 0.000 0.903 62 A CB 0.902 19.843 19.000 -0.099 0.000 1.609 62 A HN 1.452 nan 8.150 nan 0.000 0.505 63 S N -1.792 113.904 115.700 -0.008 0.000 2.570 63 S HA 0.633 5.103 4.470 0.000 0.000 0.286 63 S C -1.199 173.534 174.600 0.223 0.000 1.143 63 S CA -0.468 57.775 58.200 0.070 0.000 0.921 63 S CB 0.638 63.827 63.200 -0.018 0.000 1.108 63 S HN 1.242 nan 8.310 nan 0.000 0.456 64 F N 1.240 121.226 119.950 0.061 0.000 2.764 64 F HA 0.770 5.298 4.527 0.000 0.000 0.347 64 F C -1.006 174.807 175.800 0.022 0.000 1.151 64 F CA -0.918 57.130 58.000 0.081 0.000 1.021 64 F CB 1.813 40.906 39.000 0.156 0.000 1.438 64 F HN 0.719 nan 8.300 nan 0.000 0.516 65 E N 3.334 122.963 120.200 -0.952 0.000 2.343 65 E HA 0.243 4.593 4.350 0.000 0.000 0.260 65 E C -1.394 174.895 176.600 -0.519 0.000 0.908 65 E CA -0.380 55.659 56.400 -0.602 0.000 0.814 65 E CB 2.114 31.458 29.700 -0.593 0.000 1.302 65 E HN 0.533 nan 8.360 nan 0.000 0.408 66 I N 0.568 121.047 120.570 -0.151 0.000 2.339 66 I HA 0.386 4.556 4.170 0.000 0.000 0.290 66 I C -0.653 175.435 176.117 -0.049 0.000 0.994 66 I CA -0.364 60.903 61.300 -0.055 0.000 1.191 66 I CB 0.585 38.639 38.000 0.089 0.000 1.343 66 I HN 0.307 nan 8.210 nan 0.000 0.458 67 D N 5.239 125.608 120.400 -0.052 0.000 3.301 67 D HA -0.198 4.442 4.640 0.000 0.000 0.220 67 D C 0.965 177.242 176.300 -0.038 0.000 1.173 67 D CA 1.563 55.546 54.000 -0.029 0.000 0.974 67 D CB -0.870 39.934 40.800 0.006 0.000 0.853 67 D HN 1.024 nan 8.370 nan 0.000 0.396 68 T N -1.351 113.167 114.554 -0.060 0.000 10.376 68 T HA -0.353 3.997 4.350 0.000 0.000 0.366 68 T C 0.304 174.973 174.700 -0.052 0.000 1.790 68 T CA 2.317 64.386 62.100 -0.051 0.000 2.837 68 T CB -0.701 68.150 68.868 -0.029 0.000 2.485 68 T HN 0.887 nan 8.240 nan 0.000 0.947 69 Q N 0.725 120.495 119.800 -0.049 0.000 2.345 69 Q HA 0.682 5.022 4.340 0.000 0.000 0.268 69 Q C -0.549 175.425 176.000 -0.044 0.000 1.054 69 Q CA -1.059 54.722 55.803 -0.036 0.000 0.835 69 Q CB 1.360 30.090 28.738 -0.013 0.000 1.339 69 Q HN 0.264 nan 8.270 nan 0.000 0.447 70 R N 2.299 122.780 120.500 -0.032 0.000 2.267 70 R HA 0.298 4.638 4.340 0.000 0.000 0.319 70 R C -0.773 175.538 176.300 0.019 0.000 1.067 70 R CA -0.360 55.727 56.100 -0.022 0.000 0.936 70 R CB 0.335 30.623 30.300 -0.021 0.000 1.006 70 R HN 0.602 nan 8.270 nan 0.000 0.452 71 I N 2.272 122.874 120.570 0.054 0.000 2.488 71 I HA 0.184 4.354 4.170 0.000 0.000 0.299 71 I C 0.216 176.393 176.117 0.099 0.000 0.984 71 I CA -0.402 60.953 61.300 0.091 0.000 1.250 71 I CB 1.377 39.461 38.000 0.140 0.000 1.389 71 I HN 0.355 nan 8.210 nan 0.000 0.488 72 E N 3.804 124.056 120.200 0.086 0.000 2.175 72 E HA 0.613 4.963 4.350 0.000 0.000 0.278 72 E C -1.546 175.113 176.600 0.098 0.000 0.969 72 E CA -0.465 55.981 56.400 0.076 0.000 0.796 72 E CB 1.033 30.763 29.700 0.050 0.000 1.104 72 E HN 0.264 nan 8.360 nan 0.000 0.395 73 L N 2.511 123.795 121.223 0.101 0.000 2.322 73 L HA 0.470 4.810 4.340 0.000 0.000 0.281 73 L C -0.457 176.456 176.870 0.071 0.000 1.014 73 L CA -0.327 54.584 54.840 0.117 0.000 0.815 73 L CB 1.728 43.891 42.059 0.174 0.000 1.247 73 L HN 0.437 nan 8.230 nan 0.000 0.421 74 S N 4.874 120.623 115.700 0.082 0.000 2.601 74 S HA 0.686 5.157 4.470 0.000 0.000 0.312 74 S C -0.655 173.947 174.600 0.002 0.000 1.107 74 S CA -0.553 57.656 58.200 0.015 0.000 1.129 74 S CB -0.051 63.207 63.200 0.096 0.000 0.982 74 S HN 0.446 nan 8.310 nan 0.000 0.469 75 L N 4.237 125.395 121.223 -0.108 0.000 2.325 75 L HA 0.640 4.980 4.340 0.000 0.000 0.279 75 L C -0.996 175.715 176.870 -0.265 0.000 1.054 75 L CA -0.775 54.055 54.840 -0.016 0.000 0.804 75 L CB 1.150 43.269 42.059 0.100 0.000 1.200 75 L HN 0.635 nan 8.230 nan 0.000 0.436 76 W N 1.473 122.800 121.300 0.046 0.000 2.499 76 W HA 0.299 4.960 4.660 0.000 0.000 0.320 76 W C -0.388 176.074 176.519 -0.096 0.000 1.010 76 W CA -0.390 56.915 57.345 -0.067 0.000 1.267 76 W CB 1.470 30.852 29.460 -0.131 0.000 1.316 76 W HN 0.321 nan 8.180 nan 0.000 0.431 77 D N 2.123 122.568 120.400 0.075 0.000 2.225 77 D HA 0.576 5.216 4.640 0.000 0.000 0.249 77 D C 0.227 176.471 176.300 -0.094 0.000 1.052 77 D CA 0.235 54.261 54.000 0.044 0.000 0.909 77 D CB 1.390 42.274 40.800 0.140 0.000 1.186 77 D HN 0.317 nan 8.370 nan 0.000 0.431 78 T N -0.648 113.851 114.554 -0.091 0.000 2.669 78 T HA 0.548 4.899 4.350 0.000 0.000 0.283 78 T C -0.275 174.409 174.700 -0.026 0.000 1.019 78 T CA -0.888 61.132 62.100 -0.133 0.000 1.039 78 T CB 0.949 69.714 68.868 -0.171 0.000 1.374 78 T HN 0.196 nan 8.240 nan 0.000 0.523 79 S N -1.662 114.053 115.700 0.025 0.000 2.617 79 S HA 0.630 5.100 4.470 0.000 0.000 0.283 79 S C 1.095 175.835 174.600 0.233 0.000 1.189 79 S CA -0.070 58.193 58.200 0.105 0.000 1.036 79 S CB 0.682 63.924 63.200 0.070 0.000 1.014 79 S HN 1.092 nan 8.310 nan 0.000 0.522 80 G N 1.038 110.007 108.800 0.281 0.000 3.192 80 G HA2 0.152 4.112 3.960 0.000 0.000 0.239 80 G HA3 0.152 4.112 3.960 0.000 0.000 0.239 80 G C 0.197 175.327 174.900 0.383 0.000 1.084 80 G CA -0.106 45.246 45.100 0.420 0.000 0.784 80 G HN 0.670 nan 8.290 nan 0.000 0.540 81 S N 1.251 117.158 115.700 0.344 0.000 2.481 81 S HA 0.338 4.808 4.470 0.000 0.000 0.276 81 S C -0.907 173.868 174.600 0.292 0.000 1.247 81 S CA -1.145 57.242 58.200 0.312 0.000 1.053 81 S CB 1.519 64.933 63.200 0.356 0.000 0.925 81 S HN -0.063 nan 8.310 nan 0.000 0.491 82 P HA -0.161 nan 4.420 nan 0.000 0.218 82 P C 0.895 178.253 177.300 0.096 0.000 1.146 82 P CA 1.022 64.182 63.100 0.101 0.000 0.820 82 P CB -0.129 31.601 31.700 0.050 0.000 0.778 83 Y N -1.292 118.993 120.300 -0.025 0.000 2.283 83 Y HA -0.235 4.315 4.550 0.000 0.000 0.285 83 Y C 1.194 176.908 175.900 -0.310 0.000 1.176 83 Y CA 1.655 59.637 58.100 -0.198 0.000 1.229 83 Y CB -0.551 37.727 38.460 -0.305 0.000 0.975 83 Y HN 0.019 nan 8.280 nan 0.000 0.537 84 Y N -0.818 119.603 120.300 0.203 0.000 2.555 84 Y HA 0.131 4.681 4.550 0.000 0.000 0.259 84 Y C 1.406 177.354 175.900 0.081 0.000 1.179 84 Y CA -0.421 57.770 58.100 0.151 0.000 1.230 84 Y CB -0.148 38.444 38.460 0.219 0.000 1.146 84 Y HN 0.027 nan 8.280 nan 0.000 0.526 85 D N 0.175 120.654 120.400 0.132 0.000 2.315 85 D HA -0.180 4.461 4.640 0.000 0.000 0.211 85 D C 1.061 177.394 176.300 0.055 0.000 0.977 85 D CA 1.347 55.388 54.000 0.068 0.000 0.894 85 D CB -0.144 40.655 40.800 -0.001 0.000 0.910 85 D HN 0.492 nan 8.370 nan 0.000 0.490 86 N N -1.098 117.633 118.700 0.052 0.000 2.424 86 N HA -0.007 4.733 4.740 0.000 0.000 0.178 86 N C 1.422 176.970 175.510 0.063 0.000 1.060 86 N CA 0.093 53.166 53.050 0.037 0.000 0.901 86 N CB 0.982 39.457 38.487 -0.020 0.000 0.979 86 N HN 0.000 nan 8.380 nan 0.000 0.451 87 V N -0.259 119.722 119.914 0.111 0.000 3.371 87 V HA 0.176 4.296 4.120 0.000 0.000 0.246 87 V C 1.953 178.109 176.094 0.103 0.000 1.303 87 V CA 0.231 62.579 62.300 0.080 0.000 1.156 87 V CB -0.008 31.883 31.823 0.114 0.000 0.929 87 V HN 0.027 nan 8.190 nan 0.000 0.459 88 R N 1.656 122.269 120.500 0.189 0.000 2.119 88 R HA -0.102 4.238 4.340 0.000 0.000 0.246 88 R C -0.815 175.390 176.300 -0.159 0.000 1.146 88 R CA 2.338 58.549 56.100 0.186 0.000 0.962 88 R CB -1.250 29.125 30.300 0.127 0.000 0.863 88 R HN 0.509 nan 8.270 nan 0.000 0.442 89 P HA -0.076 nan 4.420 nan 0.000 0.269 89 P C 0.352 177.550 177.300 -0.170 0.000 1.376 89 P CA 0.888 63.703 63.100 -0.474 0.000 0.775 89 P CB -0.098 31.547 31.700 -0.091 0.000 1.345 90 L N -0.355 120.818 121.223 -0.084 0.000 2.607 90 L HA 0.043 4.383 4.340 0.000 0.000 0.228 90 L C 2.083 178.923 176.870 -0.049 0.000 1.123 90 L CA 0.603 55.415 54.840 -0.047 0.000 0.890 90 L CB -0.164 41.808 42.059 -0.145 0.000 1.103 90 L HN 0.072 nan 8.230 nan 0.000 0.468 91 S N -2.380 113.255 115.700 -0.107 0.000 2.497 91 S HA -0.010 4.460 4.470 0.000 0.000 0.218 91 S C 1.718 176.164 174.600 -0.256 0.000 1.023 91 S CA -0.158 57.835 58.200 -0.345 0.000 0.913 91 S CB -0.226 62.621 63.200 -0.588 0.000 0.800 91 S HN 0.217 nan 8.310 nan 0.000 0.505 92 Y N 2.623 122.886 120.300 -0.061 0.000 2.097 92 Y HA 0.172 4.723 4.550 0.000 0.000 0.282 92 Y C -1.646 174.248 175.900 -0.011 0.000 1.152 92 Y CA -1.129 56.963 58.100 -0.013 0.000 1.136 92 Y CB -2.583 35.933 38.460 0.093 0.000 0.975 92 Y HN 0.171 nan 8.280 nan 0.000 0.498 93 P HA -0.106 nan 4.420 nan 0.000 0.252 93 P C -0.425 176.903 177.300 0.047 0.000 1.136 93 P CA 1.322 64.474 63.100 0.087 0.000 0.778 93 P CB -0.219 31.505 31.700 0.041 0.000 0.722 94 D N 0.701 121.138 120.400 0.061 0.000 2.718 94 D HA -0.123 4.517 4.640 0.000 0.000 0.242 94 D C -0.330 176.003 176.300 0.056 0.000 1.123 94 D CA 1.001 55.031 54.000 0.051 0.000 0.690 94 D CB -1.316 39.509 40.800 0.042 0.000 1.059 94 D HN 0.240 nan 8.370 nan 0.000 0.429 95 S N -0.146 115.593 115.700 0.065 0.000 2.672 95 S HA 0.356 4.826 4.470 0.000 0.000 0.276 95 S C 1.034 175.674 174.600 0.066 0.000 1.207 95 S CA -0.715 57.529 58.200 0.074 0.000 1.002 95 S CB 1.667 64.915 63.200 0.080 0.000 0.998 95 S HN 0.058 nan 8.310 nan 0.000 0.542 96 D N 0.357 120.801 120.400 0.074 0.000 2.417 96 D HA 0.492 5.133 4.640 0.000 0.000 0.207 96 D C -0.100 176.225 176.300 0.042 0.000 1.075 96 D CA 0.455 54.490 54.000 0.059 0.000 0.851 96 D CB 0.633 41.476 40.800 0.071 0.000 0.976 96 D HN 0.603 nan 8.370 nan 0.000 0.505 97 A N -0.131 122.713 122.820 0.041 0.000 2.541 97 A HA 0.431 4.751 4.320 0.000 0.000 0.312 97 A C -1.553 176.036 177.584 0.008 0.000 1.025 97 A CA -0.586 51.459 52.037 0.013 0.000 0.887 97 A CB 0.421 19.423 19.000 0.004 0.000 1.189 97 A HN -0.115 nan 8.150 nan 0.000 0.377 98 V N 2.936 122.837 119.914 -0.022 0.000 2.555 98 V HA 0.599 4.719 4.120 0.000 0.000 0.302 98 V C -0.357 175.691 176.094 -0.077 0.000 1.038 98 V CA -0.501 61.779 62.300 -0.035 0.000 0.887 98 V CB 1.763 33.550 31.823 -0.060 0.000 0.991 98 V HN 0.737 nan 8.190 nan 0.000 0.434 99 L N 5.874 127.039 121.223 -0.097 0.000 2.277 99 L HA 0.547 4.887 4.340 0.000 0.000 0.284 99 L C -0.391 176.372 176.870 -0.177 0.000 1.028 99 L CA -0.140 54.607 54.840 -0.155 0.000 0.835 99 L CB 1.195 43.129 42.059 -0.208 0.000 1.215 99 L HN 0.454 nan 8.230 nan 0.000 0.425 100 I N 2.367 122.839 120.570 -0.164 0.000 2.371 100 I HA 0.228 4.398 4.170 0.000 0.000 0.290 100 I C -0.142 175.853 176.117 -0.202 0.000 1.028 100 I CA -0.075 61.102 61.300 -0.205 0.000 1.345 100 I CB 1.131 39.078 38.000 -0.087 0.000 1.407 100 I HN 0.602 nan 8.210 nan 0.000 0.501 101 C N 6.444 125.559 119.300 -0.309 0.000 2.562 101 C HA 0.772 5.233 4.460 0.000 0.000 0.332 101 C C -0.382 174.569 174.990 -0.064 0.000 1.201 101 C CA -0.553 58.327 59.018 -0.231 0.000 1.803 101 C CB 1.299 28.875 27.740 -0.274 0.000 2.328 101 C HN 0.703 nan 8.230 nan 0.000 0.500 102 F N 0.030 119.910 119.950 -0.117 0.000 2.619 102 F HA 0.564 5.092 4.527 0.000 0.000 0.308 102 F C -1.050 174.739 175.800 -0.019 0.000 1.097 102 F CA -0.809 57.166 58.000 -0.040 0.000 0.953 102 F CB 0.833 39.839 39.000 0.011 0.000 1.287 102 F HN 0.360 nan 8.300 nan 0.000 0.446 103 D N 3.437 123.941 120.400 0.174 0.000 2.339 103 D HA 0.304 4.944 4.640 0.000 0.000 0.241 103 D C 1.090 177.516 176.300 0.210 0.000 1.183 103 D CA -0.137 53.915 54.000 0.087 0.000 0.859 103 D CB 0.903 41.752 40.800 0.082 0.000 1.067 103 D HN 0.692 nan 8.370 nan 0.000 0.484 104 I N 2.041 122.688 120.570 0.129 0.000 2.700 104 I HA -0.232 3.938 4.170 0.000 0.000 0.261 104 I C 1.660 177.883 176.117 0.176 0.000 1.219 104 I CA 0.807 62.255 61.300 0.247 0.000 1.463 104 I CB -0.154 37.938 38.000 0.154 0.000 1.092 104 I HN 0.323 nan 8.210 nan 0.000 0.452 105 S N 0.765 116.537 115.700 0.119 0.000 2.614 105 S HA 0.238 4.708 4.470 0.000 0.000 0.230 105 S C 0.527 175.175 174.600 0.079 0.000 0.952 105 S CA -0.564 57.688 58.200 0.087 0.000 0.949 105 S CB -0.048 63.190 63.200 0.062 0.000 0.786 105 S HN 0.385 nan 8.310 nan 0.000 0.478 106 R N 0.528 121.087 120.500 0.099 0.000 2.921 106 R HA 0.259 4.599 4.340 0.000 0.000 0.269 106 R C -3.008 173.339 176.300 0.077 0.000 1.696 106 R CA -1.349 54.794 56.100 0.072 0.000 1.161 106 R CB 0.953 31.290 30.300 0.062 0.000 1.337 106 R HN 0.035 nan 8.270 nan 0.000 0.496 107 P HA -0.189 nan 4.420 nan 0.000 0.223 107 P C 1.485 178.788 177.300 0.004 0.000 1.144 107 P CA 1.632 64.740 63.100 0.014 0.000 0.783 107 P CB 0.345 32.045 31.700 0.000 0.000 0.771 108 E N -0.101 120.107 120.200 0.014 0.000 2.130 108 E HA -0.251 4.099 4.350 0.000 0.000 0.196 108 E C 1.822 178.450 176.600 0.046 0.000 0.998 108 E CA 2.064 58.472 56.400 0.013 0.000 0.806 108 E CB -2.092 27.607 29.700 -0.002 0.000 0.738 108 E HN 0.474 nan 8.360 nan 0.000 0.459 109 T N -2.537 112.068 114.554 0.084 0.000 3.148 109 T HA 0.290 4.640 4.350 0.000 0.000 0.253 109 T C 1.850 176.634 174.700 0.139 0.000 1.134 109 T CA 0.801 62.991 62.100 0.150 0.000 1.051 109 T CB 0.106 69.093 68.868 0.197 0.000 0.959 109 T HN 0.328 nan 8.240 nan 0.000 0.525 110 L N 0.671 121.898 121.223 0.006 0.000 2.316 110 L HA 0.298 4.639 4.340 0.000 0.000 0.207 110 L C 2.628 179.456 176.870 -0.070 0.000 1.070 110 L CA 1.170 55.923 54.840 -0.146 0.000 0.820 110 L CB -0.423 41.373 42.059 -0.439 0.000 0.992 110 L HN 0.378 nan 8.230 nan 0.000 0.466 111 D N -1.307 119.068 120.400 -0.041 0.000 2.392 111 D HA -0.070 4.571 4.640 0.000 0.000 0.228 111 D C 1.819 178.126 176.300 0.011 0.000 1.003 111 D CA 1.125 55.111 54.000 -0.023 0.000 0.917 111 D CB -0.177 40.609 40.800 -0.024 0.000 0.890 111 D HN 0.424 nan 8.370 nan 0.000 0.532 112 S N -1.022 114.716 115.700 0.064 0.000 2.524 112 S HA 0.108 4.579 4.470 0.000 0.000 0.222 112 S C 2.114 176.864 174.600 0.251 0.000 1.040 112 S CA 0.599 58.865 58.200 0.111 0.000 0.915 112 S CB 0.946 64.252 63.200 0.176 0.000 0.831 112 S HN 0.733 nan 8.310 nan 0.000 0.492 113 V N 0.579 120.672 119.914 0.298 0.000 3.444 113 V HA 0.174 4.294 4.120 0.000 0.000 0.271 113 V C 1.261 177.480 176.094 0.208 0.000 1.188 113 V CA 0.905 63.437 62.300 0.388 0.000 1.168 113 V CB -0.211 31.736 31.823 0.208 0.000 0.810 113 V HN 0.351 nan 8.190 nan 0.000 0.500 114 L N 0.603 121.890 121.223 0.107 0.000 2.515 114 L HA 0.520 4.861 4.340 0.000 0.000 0.202 114 L C 2.339 179.215 176.870 0.010 0.000 1.056 114 L CA 1.972 56.838 54.840 0.043 0.000 0.847 114 L CB -0.729 41.334 42.059 0.005 0.000 1.131 114 L HN 0.290 nan 8.230 nan 0.000 0.484 115 K N 0.154 120.544 120.400 -0.018 0.000 2.458 115 K HA 0.144 4.464 4.320 0.000 0.000 0.194 115 K C 1.734 178.264 176.600 -0.117 0.000 1.024 115 K CA 1.111 57.366 56.287 -0.053 0.000 1.108 115 K CB -0.307 32.164 32.500 -0.048 0.000 0.846 115 K HN 0.514 nan 8.250 nan 0.000 0.518 116 K N -2.282 118.008 120.400 -0.183 0.000 2.868 116 K HA 0.115 4.435 4.320 0.000 0.000 0.197 116 K C 1.141 177.560 176.600 -0.302 0.000 1.543 116 K CA 0.173 56.246 56.287 -0.357 0.000 1.212 116 K CB 0.018 32.113 32.500 -0.676 0.000 1.840 116 K HN 0.324 nan 8.250 nan 0.000 0.571 117 W N 2.493 123.793 121.300 -0.001 0.000 2.418 117 W HA 0.100 4.760 4.660 0.000 0.000 0.292 117 W C 2.097 178.595 176.519 -0.034 0.000 1.213 117 W CA 0.769 58.105 57.345 -0.016 0.000 1.283 117 W CB 0.032 29.493 29.460 0.001 0.000 1.119 117 W HN 0.130 nan 8.180 nan 0.000 0.542 118 K N 0.737 121.236 120.400 0.165 0.000 2.063 118 K HA -0.141 4.179 4.320 0.000 0.000 0.208 118 K C 2.253 178.884 176.600 0.052 0.000 1.048 118 K CA 1.849 58.188 56.287 0.086 0.000 0.928 118 K CB -0.743 31.791 32.500 0.057 0.000 0.713 118 K HN 0.225 nan 8.250 nan 0.000 0.442 119 G N 0.779 109.598 108.800 0.033 0.000 2.402 119 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 119 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 119 G C 1.317 176.252 174.900 0.058 0.000 1.162 119 G CA 0.772 45.891 45.100 0.032 0.000 0.777 119 G HN 0.532 nan 8.290 nan 0.000 0.539 120 E N -0.256 119.951 120.200 0.012 0.000 2.285 120 E HA 0.004 4.354 4.350 0.000 0.000 0.194 120 E C 2.126 178.662 176.600 -0.106 0.000 0.997 120 E CA 0.149 56.522 56.400 -0.044 0.000 0.845 120 E CB -0.017 29.605 29.700 -0.130 0.000 0.782 120 E HN 0.325 nan 8.360 nan 0.000 0.491 121 I N 0.799 121.328 120.570 -0.068 0.000 2.585 121 I HA -0.123 4.047 4.170 0.000 0.000 0.254 121 I C 2.318 178.412 176.117 -0.038 0.000 1.129 121 I CA 0.853 62.048 61.300 -0.174 0.000 1.455 121 I CB -0.691 37.231 38.000 -0.129 0.000 1.111 121 I HN 0.231 nan 8.210 nan 0.000 0.433 122 Q N 0.591 120.408 119.800 0.028 0.000 2.364 122 Q HA -0.215 4.125 4.340 0.000 0.000 0.209 122 Q C 1.793 177.844 176.000 0.085 0.000 0.977 122 Q CA 1.349 57.178 55.803 0.044 0.000 0.885 122 Q CB 0.179 28.941 28.738 0.041 0.000 0.941 122 Q HN 0.423 nan 8.270 nan 0.000 0.464 123 E N -1.961 118.355 120.200 0.194 0.000 2.511 123 E HA 0.050 4.400 4.350 0.000 0.000 0.209 123 E C 0.412 177.160 176.600 0.247 0.000 0.986 123 E CA -0.025 56.518 56.400 0.238 0.000 0.974 123 E CB 0.444 30.329 29.700 0.307 0.000 1.030 123 E HN 0.355 nan 8.360 nan 0.000 0.490 124 F N -1.678 118.267 119.950 -0.007 0.000 2.658 124 F HA 0.247 4.774 4.527 0.000 0.000 0.293 124 F C 1.045 176.858 175.800 0.021 0.000 0.986 124 F CA -0.534 57.502 58.000 0.061 0.000 1.182 124 F CB 1.093 40.246 39.000 0.255 0.000 0.965 124 F HN -0.031 nan 8.300 nan 0.000 0.659 125 C N 2.612 121.981 119.300 0.114 0.000 3.075 125 C HA 0.376 4.837 4.460 0.000 0.000 0.262 125 C C -1.432 173.563 174.990 0.007 0.000 1.371 125 C CA -1.611 57.428 59.018 0.036 0.000 1.594 125 C CB -0.946 26.770 27.740 -0.040 0.000 1.849 125 C HN 0.108 nan 8.230 nan 0.000 0.475 126 P HA -0.002 nan 4.420 nan 0.000 0.217 126 P C 0.337 177.643 177.300 0.010 0.000 1.154 126 P CA 1.337 64.447 63.100 0.017 0.000 0.841 126 P CB 0.038 31.749 31.700 0.019 0.000 0.788 127 N N 0.392 119.101 118.700 0.014 0.000 3.331 127 N HA 0.137 4.877 4.740 0.000 0.000 0.303 127 N C -0.599 174.920 175.510 0.015 0.000 1.326 127 N CA 0.546 53.604 53.050 0.013 0.000 1.207 127 N CB -0.189 38.306 38.487 0.014 0.000 1.477 127 N HN 0.053 nan 8.380 nan 0.000 0.541 128 T N -0.421 114.137 114.554 0.008 0.000 3.295 128 T HA 0.231 4.581 4.350 0.000 0.000 0.331 128 T C 0.122 174.820 174.700 -0.004 0.000 1.142 128 T CA -0.789 61.315 62.100 0.007 0.000 1.078 128 T CB 1.486 70.360 68.868 0.010 0.000 1.150 128 T HN 0.359 nan 8.240 nan 0.000 0.465 129 K N 3.553 123.952 120.400 -0.002 0.000 2.491 129 K HA 0.431 4.751 4.320 0.000 0.000 0.279 129 K C 0.357 176.943 176.600 -0.023 0.000 1.026 129 K CA 0.270 56.552 56.287 -0.010 0.000 1.070 129 K CB -0.620 31.876 32.500 -0.007 0.000 0.887 129 K HN 0.803 nan 8.250 nan 0.000 0.481 130 M N 0.519 120.103 119.600 -0.027 0.000 2.706 130 M HA 0.888 5.368 4.480 0.000 0.000 0.304 130 M C -0.786 175.488 176.300 -0.042 0.000 1.217 130 M CA -1.107 54.169 55.300 -0.039 0.000 0.922 130 M CB 1.665 34.245 32.600 -0.034 0.000 1.637 130 M HN 0.491 nan 8.290 nan 0.000 0.492 131 L N 2.483 123.671 121.223 -0.058 0.000 2.727 131 L HA 0.438 4.778 4.340 0.000 0.000 0.255 131 L C -2.050 174.760 176.870 -0.099 0.000 0.983 131 L CA -0.225 54.568 54.840 -0.078 0.000 0.945 131 L CB 1.662 43.653 42.059 -0.112 0.000 1.242 131 L HN 0.920 nan 8.230 nan 0.000 0.449 132 L N 4.952 126.145 121.223 -0.050 0.000 2.418 132 L HA 0.479 4.819 4.340 0.000 0.000 0.274 132 L C -0.767 175.979 176.870 -0.207 0.000 1.135 132 L CA -0.109 54.719 54.840 -0.021 0.000 0.870 132 L CB 0.970 43.130 42.059 0.169 0.000 1.154 132 L HN 0.486 nan 8.230 nan 0.000 0.462 133 V N 4.482 124.235 119.914 -0.269 0.000 2.443 133 V HA 0.403 4.523 4.120 0.000 0.000 0.293 133 V C 0.525 176.223 176.094 -0.660 0.000 1.021 133 V CA -0.580 61.436 62.300 -0.473 0.000 0.848 133 V CB 1.687 33.266 31.823 -0.407 0.000 0.998 133 V HN 0.857 nan 8.190 nan 0.000 0.424 134 G N 3.627 111.895 108.800 -0.887 0.000 2.338 134 G HA2 0.424 4.384 3.960 0.000 0.000 0.295 134 G HA3 0.424 4.384 3.960 0.000 0.000 0.295 134 G C 0.032 174.539 174.900 -0.655 0.000 1.132 134 G CA -0.112 44.236 45.100 -1.253 0.000 0.922 134 G HN 0.747 nan 8.290 nan 0.000 0.427 135 C N 1.266 120.224 119.300 -0.570 0.000 2.478 135 C HA 0.450 4.910 4.460 0.000 0.000 0.379 135 C C 0.984 175.875 174.990 -0.167 0.000 1.470 135 C CA -0.660 58.184 59.018 -0.290 0.000 2.066 135 C CB 0.847 28.452 27.740 -0.225 0.000 2.001 135 C HN 0.867 nan 8.230 nan 0.000 0.550 136 K N 0.407 120.763 120.400 -0.074 0.000 3.540 136 K HA -0.184 4.136 4.320 0.000 0.000 0.274 136 K C 1.030 177.631 176.600 0.001 0.000 0.890 136 K CA 0.670 56.953 56.287 -0.006 0.000 0.701 136 K CB -1.395 31.115 32.500 0.016 0.000 1.523 136 K HN 0.874 nan 8.250 nan 0.000 0.450 137 S N -0.345 115.352 115.700 -0.004 0.000 2.489 137 S HA -0.103 4.368 4.470 0.000 0.000 0.228 137 S C 1.378 176.002 174.600 0.040 0.000 0.995 137 S CA 0.789 59.004 58.200 0.025 0.000 0.934 137 S CB 0.069 63.283 63.200 0.025 0.000 0.771 137 S HN 0.551 nan 8.310 nan 0.000 0.522 138 D N 1.467 121.888 120.400 0.036 0.000 2.348 138 D HA -0.040 4.600 4.640 0.000 0.000 0.216 138 D C 1.398 177.720 176.300 0.035 0.000 0.970 138 D CA 0.297 54.318 54.000 0.036 0.000 0.889 138 D CB -0.298 40.524 40.800 0.036 0.000 0.912 138 D HN 0.412 nan 8.370 nan 0.000 0.524 139 L N 0.274 121.520 121.223 0.040 0.000 2.558 139 L HA 0.166 4.507 4.340 0.000 0.000 0.225 139 L C 2.498 179.395 176.870 0.045 0.000 1.128 139 L CA 0.215 55.078 54.840 0.039 0.000 0.868 139 L CB -0.500 41.584 42.059 0.041 0.000 1.006 139 L HN -0.070 nan 8.230 nan 0.000 0.454 140 R N 0.114 120.645 120.500 0.052 0.000 2.237 140 R HA -0.093 4.247 4.340 0.000 0.000 0.219 140 R C 0.884 177.212 176.300 0.046 0.000 1.080 140 R CA 1.590 57.725 56.100 0.058 0.000 0.995 140 R CB 0.039 30.383 30.300 0.073 0.000 0.875 140 R HN 0.448 nan 8.270 nan 0.000 0.462 141 T N -2.600 111.976 114.554 0.037 0.000 3.331 141 T HA 0.111 4.461 4.350 0.000 0.000 0.282 141 T C -0.669 174.045 174.700 0.024 0.000 1.010 141 T CA -0.753 61.364 62.100 0.029 0.000 0.928 141 T CB 0.417 69.300 68.868 0.025 0.000 1.154 141 T HN -0.046 nan 8.240 nan 0.000 0.516 142 D N 1.121 121.536 120.400 0.025 0.000 2.373 142 D HA 0.206 4.846 4.640 0.000 0.000 0.227 142 D C 1.251 177.563 176.300 0.020 0.000 1.091 142 D CA -0.720 53.292 54.000 0.020 0.000 0.840 142 D CB 1.792 42.604 40.800 0.020 0.000 1.060 142 D HN -0.027 nan 8.370 nan 0.000 0.502 143 V N 3.688 123.612 119.914 0.016 0.000 2.794 143 V HA -0.184 3.936 4.120 0.000 0.000 0.260 143 V C 1.819 177.923 176.094 0.016 0.000 1.103 143 V CA 2.543 64.853 62.300 0.015 0.000 1.125 143 V CB -0.219 31.611 31.823 0.011 0.000 0.702 143 V HN 0.618 nan 8.190 nan 0.000 0.494 144 S N 0.061 115.771 115.700 0.016 0.000 2.362 144 S HA -0.130 4.340 4.470 0.000 0.000 0.221 144 S C 1.953 176.567 174.600 0.024 0.000 1.032 144 S CA 1.718 59.928 58.200 0.017 0.000 0.973 144 S CB -0.393 62.814 63.200 0.013 0.000 0.849 144 S HN 0.872 nan 8.310 nan 0.000 0.465 145 T N -0.013 114.557 114.554 0.028 0.000 3.160 145 T HA 0.225 4.575 4.350 0.000 0.000 0.257 145 T C 1.387 176.113 174.700 0.042 0.000 1.147 145 T CA 0.296 62.418 62.100 0.037 0.000 1.064 145 T CB -0.056 68.834 68.868 0.037 0.000 0.949 145 T HN 0.206 nan 8.240 nan 0.000 0.526 146 L N 0.191 121.435 121.223 0.036 0.000 2.189 146 L HA 0.261 4.601 4.340 0.000 0.000 0.199 146 L C 2.659 179.549 176.870 0.034 0.000 1.074 146 L CA 0.582 55.444 54.840 0.036 0.000 0.783 146 L CB -0.381 41.696 42.059 0.030 0.000 0.955 146 L HN 0.057 nan 8.230 nan 0.000 0.460 147 V N -0.087 119.842 119.914 0.025 0.000 2.660 147 V HA -0.255 3.866 4.120 0.000 0.000 0.257 147 V C 2.483 178.589 176.094 0.021 0.000 1.088 147 V CA 1.537 63.848 62.300 0.018 0.000 1.106 147 V CB -0.362 31.468 31.823 0.012 0.000 0.686 147 V HN 0.421 nan 8.190 nan 0.000 0.481 148 E N -0.607 119.616 120.200 0.037 0.000 2.127 148 E HA 0.002 4.352 4.350 0.000 0.000 0.191 148 E C 1.919 178.583 176.600 0.107 0.000 0.964 148 E CA 0.502 56.937 56.400 0.058 0.000 0.832 148 E CB -0.053 29.686 29.700 0.065 0.000 0.790 148 E HN 0.410 nan 8.360 nan 0.000 0.465 149 L N 1.269 122.552 121.223 0.099 0.000 2.291 149 L HA -0.071 4.269 4.340 0.000 0.000 0.214 149 L C 2.348 179.284 176.870 0.110 0.000 1.120 149 L CA 1.426 56.342 54.840 0.126 0.000 0.799 149 L CB -0.734 41.376 42.059 0.084 0.000 0.925 149 L HN 0.096 nan 8.230 nan 0.000 0.446 150 S N -1.223 114.514 115.700 0.061 0.000 2.436 150 S HA -0.077 4.394 4.470 0.000 0.000 0.228 150 S C 1.439 176.041 174.600 0.004 0.000 1.014 150 S CA 0.546 58.767 58.200 0.035 0.000 0.950 150 S CB -0.494 62.717 63.200 0.019 0.000 0.784 150 S HN 0.395 nan 8.310 nan 0.000 0.504 151 N N 1.608 120.287 118.700 -0.036 0.000 2.523 151 N HA 0.138 4.878 4.740 0.000 0.000 0.208 151 N C -0.372 174.898 175.510 -0.400 0.000 1.313 151 N CA 0.350 53.295 53.050 -0.176 0.000 0.853 151 N CB -0.374 37.989 38.487 -0.208 0.000 1.090 151 N HN 0.703 nan 8.380 nan 0.000 0.463 152 H N -2.342 116.734 119.070 0.009 0.000 3.427 152 H HA 0.240 4.796 4.556 0.000 0.000 0.262 152 H C 0.652 175.984 175.328 0.008 0.000 1.148 152 H CA 0.355 56.408 56.048 0.009 0.000 1.048 152 H CB 0.515 30.284 29.762 0.011 0.000 2.325 152 H HN 0.078 nan 8.280 nan 0.000 0.768 153 R N 0.792 121.343 120.500 0.085 0.000 3.627 153 R HA -0.246 4.095 4.340 0.000 0.000 0.281 153 R C -0.142 176.196 176.300 0.064 0.000 1.140 153 R CA 1.657 57.791 56.100 0.057 0.000 0.761 153 R CB -3.266 27.060 30.300 0.044 0.000 1.181 153 R HN 0.608 nan 8.270 nan 0.000 0.472 154 Q N -0.944 118.906 119.800 0.084 0.000 2.333 154 Q HA 0.844 5.184 4.340 0.000 0.000 0.266 154 Q C -0.078 175.954 176.000 0.054 0.000 1.053 154 Q CA -0.264 55.577 55.803 0.063 0.000 0.890 154 Q CB 2.283 31.061 28.738 0.067 0.000 1.337 154 Q HN 0.851 nan 8.270 nan 0.000 0.474 155 T N -1.823 112.757 114.554 0.044 0.000 3.579 155 T HA 0.324 4.674 4.350 0.000 0.000 0.360 155 T C -2.850 171.876 174.700 0.044 0.000 1.285 155 T CA -1.354 60.772 62.100 0.042 0.000 1.127 155 T CB 0.870 69.758 68.868 0.033 0.000 1.244 155 T HN 0.251 nan 8.240 nan 0.000 0.476 156 P HA 0.021 nan 4.420 nan 0.000 0.274 156 P C -0.172 177.173 177.300 0.075 0.000 1.209 156 P CA -0.427 62.716 63.100 0.072 0.000 0.790 156 P CB 0.343 32.087 31.700 0.074 0.000 0.834 157 V N 1.508 121.489 119.914 0.113 0.000 2.455 157 V HA 0.125 4.245 4.120 0.000 0.000 0.273 157 V C 0.718 176.886 176.094 0.124 0.000 1.045 157 V CA 0.088 62.453 62.300 0.108 0.000 0.976 157 V CB 0.308 32.246 31.823 0.191 0.000 0.993 157 V HN 0.670 nan 8.190 nan 0.000 0.475 158 S N 4.421 120.162 115.700 0.068 0.000 2.586 158 S HA 0.273 4.743 4.470 0.000 0.000 0.274 158 S C 0.786 175.438 174.600 0.087 0.000 1.281 158 S CA -0.465 57.788 58.200 0.089 0.000 1.035 158 S CB 0.667 63.902 63.200 0.057 0.000 0.962 158 S HN 0.661 nan 8.310 nan 0.000 0.512 159 Y N 2.052 122.367 120.300 0.025 0.000 2.062 159 Y HA -0.340 4.210 4.550 0.000 0.000 0.273 159 Y C 1.795 177.588 175.900 -0.178 0.000 1.206 159 Y CA 2.680 60.773 58.100 -0.011 0.000 1.125 159 Y CB -0.380 38.104 38.460 0.039 0.000 0.951 159 Y HN 0.755 nan 8.280 nan 0.000 0.501 160 D N -0.275 120.121 120.400 -0.006 0.000 2.097 160 D HA -0.207 4.433 4.640 0.000 0.000 0.195 160 D C 2.127 178.297 176.300 -0.218 0.000 0.989 160 D CA 1.662 55.593 54.000 -0.115 0.000 0.827 160 D CB -0.499 40.295 40.800 -0.010 0.000 0.966 160 D HN 0.562 nan 8.370 nan 0.000 0.456 161 Q N 0.064 119.769 119.800 -0.159 0.000 2.217 161 Q HA -0.147 4.194 4.340 0.000 0.000 0.209 161 Q C 2.117 177.928 176.000 -0.315 0.000 0.988 161 Q CA 1.489 57.183 55.803 -0.182 0.000 0.878 161 Q CB -0.290 28.377 28.738 -0.119 0.000 0.909 161 Q HN 0.303 nan 8.270 nan 0.000 0.424 162 G N 0.455 108.975 108.800 -0.468 0.000 2.505 162 G HA2 -0.186 3.774 3.960 0.000 0.000 0.214 162 G HA3 -0.186 3.774 3.960 0.000 0.000 0.214 162 G C 1.453 175.755 174.900 -0.996 0.000 1.237 162 G CA 0.819 45.437 45.100 -0.803 0.000 0.802 162 G HN 0.434 nan 8.290 nan 0.000 0.549 163 A N 1.176 123.256 122.820 -1.233 0.000 1.933 163 A HA -0.082 4.238 4.320 0.000 0.000 0.218 163 A C 2.147 179.541 177.584 -0.317 0.000 1.175 163 A CA 1.938 53.578 52.037 -0.661 0.000 0.628 163 A CB -0.537 18.140 19.000 -0.539 0.000 0.814 163 A HN 0.348 nan 8.150 nan 0.000 0.444 164 N N -1.085 117.445 118.700 -0.283 0.000 2.585 164 N HA -0.106 4.634 4.740 0.000 0.000 0.188 164 N C 1.293 176.716 175.510 -0.145 0.000 1.102 164 N CA 1.473 54.423 53.050 -0.166 0.000 0.920 164 N CB -0.287 38.119 38.487 -0.135 0.000 0.963 164 N HN 0.670 nan 8.380 nan 0.000 0.447 165 M N 0.349 119.838 119.600 -0.186 0.000 2.369 165 M HA 0.271 4.752 4.480 0.000 0.000 0.254 165 M C 1.859 178.111 176.300 -0.081 0.000 1.136 165 M CA 1.101 56.318 55.300 -0.137 0.000 1.190 165 M CB -0.812 31.676 32.600 -0.186 0.000 1.289 165 M HN -0.017 nan 8.290 nan 0.000 0.468 166 A N 0.647 123.431 122.820 -0.061 0.000 1.927 166 A HA -0.175 4.145 4.320 0.000 0.000 0.220 166 A C 2.299 179.880 177.584 -0.005 0.000 1.185 166 A CA 3.080 55.127 52.037 0.017 0.000 0.639 166 A CB -1.704 17.363 19.000 0.111 0.000 0.820 166 A HN 0.668 nan 8.150 nan 0.000 0.451 167 K N -0.290 120.091 120.400 -0.031 0.000 2.525 167 K HA 0.120 4.441 4.320 0.000 0.000 0.192 167 K C 1.604 178.189 176.600 -0.024 0.000 1.029 167 K CA 1.152 57.426 56.287 -0.023 0.000 1.029 167 K CB -0.485 31.998 32.500 -0.028 0.000 0.814 167 K HN 0.775 nan 8.250 nan 0.000 0.503 168 Q N -0.182 119.599 119.800 -0.030 0.000 2.281 168 Q HA 0.177 4.517 4.340 0.000 0.000 0.215 168 Q C 1.508 177.498 176.000 -0.015 0.000 0.867 168 Q CA 0.703 56.490 55.803 -0.027 0.000 0.940 168 Q CB 0.133 28.847 28.738 -0.040 0.000 1.111 168 Q HN 0.752 nan 8.270 nan 0.000 0.513 169 I N -5.168 115.397 120.570 -0.007 0.000 4.227 169 I HA 0.527 4.697 4.170 0.000 0.000 0.334 169 I C 0.903 177.025 176.117 0.008 0.000 1.341 169 I CA 0.533 61.837 61.300 0.005 0.000 1.123 169 I CB 1.226 39.237 38.000 0.018 0.000 1.097 169 I HN 0.063 nan 8.210 nan 0.000 0.399 170 G N 1.865 110.668 108.800 0.005 0.000 2.131 170 G HA2 -0.102 3.858 3.960 0.000 0.000 0.201 170 G HA3 -0.102 3.858 3.960 0.000 0.000 0.201 170 G C 0.380 175.284 174.900 0.006 0.000 1.000 170 G CA -0.093 45.010 45.100 0.005 0.000 0.680 170 G HN 0.894 nan 8.290 nan 0.000 0.514 171 A N -0.306 122.521 122.820 0.012 0.000 2.386 171 A HA 0.828 5.148 4.320 0.000 0.000 0.246 171 A C 1.741 179.329 177.584 0.006 0.000 1.089 171 A CA 0.934 52.977 52.037 0.011 0.000 0.790 171 A CB 0.367 19.383 19.000 0.028 0.000 1.042 171 A HN 1.729 nan 8.150 nan 0.000 0.497 172 A N -0.181 122.637 122.820 -0.003 0.000 1.903 172 A HA 0.399 4.719 4.320 0.000 0.000 0.213 172 A C 1.268 178.853 177.584 0.003 0.000 1.185 172 A CA 1.971 54.005 52.037 -0.004 0.000 0.628 172 A CB -0.369 18.622 19.000 -0.015 0.000 0.830 172 A HN 1.277 nan 8.150 nan 0.000 0.446 173 T N -3.280 111.275 114.554 0.001 0.000 2.843 173 T HA 0.486 4.836 4.350 0.000 0.000 0.302 173 T C -1.916 172.813 174.700 0.049 0.000 1.232 173 T CA -0.496 61.619 62.100 0.025 0.000 1.009 173 T CB 1.244 70.115 68.868 0.006 0.000 1.254 173 T HN 0.320 nan 8.240 nan 0.000 0.504 174 Y N 3.968 124.235 120.300 -0.055 0.000 2.352 174 Y HA 0.757 5.307 4.550 0.000 0.000 0.339 174 Y C -0.617 175.252 175.900 -0.051 0.000 0.992 174 Y CA -0.885 57.171 58.100 -0.074 0.000 1.100 174 Y CB 0.860 39.235 38.460 -0.142 0.000 1.192 174 Y HN 0.784 nan 8.280 nan 0.000 0.458 175 I N 3.225 123.423 120.570 -0.620 0.000 2.913 175 I HA 0.598 4.768 4.170 0.000 0.000 0.302 175 I C -1.612 174.168 176.117 -0.561 0.000 1.246 175 I CA -0.718 60.355 61.300 -0.378 0.000 1.010 175 I CB 2.626 40.500 38.000 -0.209 0.000 1.259 175 I HN 0.686 nan 8.210 nan 0.000 0.434 176 E N 3.333 123.390 120.200 -0.239 0.000 2.303 176 E HA 0.765 5.115 4.350 0.000 0.000 0.254 176 E C -1.371 175.139 176.600 -0.151 0.000 0.979 176 E CA -0.668 55.612 56.400 -0.200 0.000 0.843 176 E CB 2.229 31.948 29.700 0.032 0.000 1.245 176 E HN 0.895 nan 8.360 nan 0.000 0.413 177 C N -1.031 118.193 119.300 -0.127 0.000 3.244 177 C HA 0.361 4.822 4.460 0.000 0.000 0.442 177 C C -0.573 174.379 174.990 -0.062 0.000 0.949 177 C CA -1.122 57.841 59.018 -0.091 0.000 1.132 177 C CB 0.339 27.999 27.740 -0.133 0.000 1.561 177 C HN 0.567 nan 8.230 nan 0.000 0.639 178 S N 2.220 117.911 115.700 -0.015 0.000 2.411 178 S HA 0.532 5.002 4.470 0.000 0.000 0.304 178 S C 1.383 176.005 174.600 0.035 0.000 1.098 178 S CA 0.339 58.549 58.200 0.017 0.000 1.068 178 S CB 0.398 63.622 63.200 0.040 0.000 1.032 178 S HN 2.158 nan 8.310 nan 0.000 0.511 179 A N 4.668 127.498 122.820 0.017 0.000 2.194 179 A HA -0.037 4.284 4.320 0.000 0.000 0.220 179 A C 1.645 179.303 177.584 0.124 0.000 1.162 179 A CA 1.410 53.448 52.037 0.001 0.000 0.674 179 A CB -0.342 18.602 19.000 -0.093 0.000 0.789 179 A HN 0.847 nan 8.150 nan 0.000 0.470 180 L N -2.529 118.848 121.223 0.257 0.000 2.515 180 L HA 0.176 4.516 4.340 0.000 0.000 0.202 180 L C 2.018 179.015 176.870 0.212 0.000 1.056 180 L CA 1.030 56.133 54.840 0.438 0.000 0.847 180 L CB -0.535 41.751 42.059 0.378 0.000 1.131 180 L HN 0.192 nan 8.230 nan 0.000 0.484 181 Q N 0.212 120.085 119.800 0.121 0.000 1.896 181 Q HA 0.108 4.449 4.340 0.000 0.000 0.205 181 Q C 0.371 176.412 176.000 0.069 0.000 0.978 181 Q CA 1.115 56.961 55.803 0.071 0.000 0.850 181 Q CB -0.540 28.227 28.738 0.048 0.000 0.908 181 Q HN 0.411 nan 8.270 nan 0.000 0.431 182 S N 1.114 116.850 115.700 0.060 0.000 2.429 182 S HA 0.143 4.613 4.470 0.000 0.000 0.302 182 S C 0.822 175.461 174.600 0.065 0.000 1.115 182 S CA -0.334 57.899 58.200 0.056 0.000 1.095 182 S CB 1.402 64.627 63.200 0.042 0.000 0.987 182 S HN 0.176 nan 8.310 nan 0.000 0.474 183 E N 2.936 123.179 120.200 0.071 0.000 2.147 183 E HA -0.237 4.113 4.350 0.000 0.000 0.199 183 E C 1.237 177.890 176.600 0.089 0.000 1.005 183 E CA 1.184 57.632 56.400 0.081 0.000 0.810 183 E CB -0.135 29.608 29.700 0.072 0.000 0.736 183 E HN 0.612 nan 8.360 nan 0.000 0.460 184 N N 0.969 119.716 118.700 0.078 0.000 2.289 184 N HA -0.127 4.613 4.740 0.000 0.000 0.184 184 N C 1.934 177.489 175.510 0.075 0.000 1.016 184 N CA 1.443 54.546 53.050 0.087 0.000 0.872 184 N CB -0.351 38.180 38.487 0.073 0.000 0.973 184 N HN 0.131 nan 8.380 nan 0.000 0.433 185 S N 0.336 116.066 115.700 0.051 0.000 2.442 185 S HA -0.028 4.442 4.470 0.000 0.000 0.236 185 S C 2.087 176.688 174.600 0.002 0.000 1.007 185 S CA 0.587 58.799 58.200 0.020 0.000 0.965 185 S CB -0.436 62.771 63.200 0.012 0.000 0.773 185 S HN 0.082 nan 8.310 nan 0.000 0.504 186 V N 2.046 121.986 119.914 0.042 0.000 2.575 186 V HA 0.057 4.177 4.120 0.000 0.000 0.242 186 V C 2.842 179.009 176.094 0.121 0.000 1.045 186 V CA 1.188 63.523 62.300 0.059 0.000 1.065 186 V CB -0.517 31.382 31.823 0.126 0.000 0.717 186 V HN 0.491 nan 8.190 nan 0.000 0.467 187 R N 0.521 121.136 120.500 0.191 0.000 2.103 187 R HA -0.240 4.101 4.340 0.000 0.000 0.242 187 R C 1.693 178.065 176.300 0.120 0.000 1.142 187 R CA 2.305 58.553 56.100 0.245 0.000 0.960 187 R CB -0.660 29.812 30.300 0.287 0.000 0.858 187 R HN 0.403 nan 8.270 nan 0.000 0.439 188 D N 0.394 120.849 120.400 0.091 0.000 2.384 188 D HA -0.077 4.563 4.640 0.000 0.000 0.222 188 D C 1.710 177.957 176.300 -0.087 0.000 0.976 188 D CA 0.650 54.679 54.000 0.048 0.000 0.915 188 D CB 0.042 40.855 40.800 0.022 0.000 0.896 188 D HN 0.403 nan 8.370 nan 0.000 0.523 189 I N -0.928 119.532 120.570 -0.183 0.000 2.512 189 I HA -0.133 4.037 4.170 0.000 0.000 0.247 189 I C 1.497 177.286 176.117 -0.546 0.000 1.094 189 I CA 0.400 61.461 61.300 -0.398 0.000 1.427 189 I CB -0.106 37.553 38.000 -0.568 0.000 1.149 189 I HN -0.122 nan 8.210 nan 0.000 0.438 190 F N 0.228 119.835 119.950 -0.572 0.000 2.699 190 F HA -0.136 4.391 4.527 0.000 0.000 0.298 190 F C 2.351 177.648 175.800 -0.838 0.000 1.154 190 F CA 1.032 58.541 58.000 -0.819 0.000 1.457 190 F CB -0.811 37.254 39.000 -1.558 0.000 1.106 190 F HN 0.197 nan 8.300 nan 0.000 0.585 191 H N -0.934 117.760 119.070 -0.627 0.000 2.343 191 H HA -0.081 4.476 4.556 0.000 0.000 0.303 191 H C 2.254 177.492 175.328 -0.150 0.000 1.068 191 H CA 1.104 56.924 56.048 -0.380 0.000 1.359 191 H CB 0.081 29.835 29.762 -0.013 0.000 1.402 191 H HN 0.013 nan 8.280 nan 0.000 0.515 192 V N 0.797 120.652 119.914 -0.098 0.000 2.490 192 V HA -0.206 3.914 4.120 0.000 0.000 0.250 192 V C 2.443 178.472 176.094 -0.109 0.000 1.061 192 V CA 1.644 63.856 62.300 -0.146 0.000 1.064 192 V CB -0.469 31.239 31.823 -0.191 0.000 0.670 192 V HN 0.636 nan 8.190 nan 0.000 0.461 193 A N -1.415 121.306 122.820 -0.165 0.000 2.115 193 A HA -0.009 4.311 4.320 0.000 0.000 0.211 193 A C 2.255 179.803 177.584 -0.059 0.000 1.169 193 A CA 1.171 53.122 52.037 -0.143 0.000 0.787 193 A CB -0.413 18.439 19.000 -0.246 0.000 0.858 193 A HN 0.424 nan 8.150 nan 0.000 0.474 194 T N 0.874 115.408 114.554 -0.034 0.000 2.720 194 T HA -0.147 4.203 4.350 0.000 0.000 0.268 194 T C 1.637 176.389 174.700 0.087 0.000 1.037 194 T CA 1.654 63.796 62.100 0.069 0.000 1.144 194 T CB -0.296 68.680 68.868 0.180 0.000 0.864 194 T HN 0.228 nan 8.240 nan 0.000 0.444 195 L N 0.980 122.257 121.223 0.090 0.000 2.191 195 L HA 0.101 4.441 4.340 0.000 0.000 0.212 195 L C 2.681 179.575 176.870 0.040 0.000 1.103 195 L CA 1.131 56.019 54.840 0.080 0.000 0.769 195 L CB -1.287 40.821 42.059 0.082 0.000 0.908 195 L HN 0.234 nan 8.230 nan 0.000 0.438 196 A N -1.768 121.060 122.820 0.014 0.000 1.968 196 A HA -0.165 4.155 4.320 0.000 0.000 0.217 196 A C 2.439 180.034 177.584 0.019 0.000 1.169 196 A CA 1.480 53.519 52.037 0.003 0.000 0.638 196 A CB -0.978 18.008 19.000 -0.023 0.000 0.812 196 A HN 0.492 nan 8.150 nan 0.000 0.446 197 C N -1.492 117.826 119.300 0.031 0.000 2.496 197 C HA -0.042 4.418 4.460 0.000 0.000 0.281 197 C C 2.818 177.837 174.990 0.048 0.000 1.250 197 C CA 1.165 60.210 59.018 0.045 0.000 1.717 197 C CB -1.190 26.587 27.740 0.062 0.000 2.082 197 C HN 0.591 nan 8.230 nan 0.000 0.472 198 V N 1.743 121.692 119.914 0.058 0.000 2.379 198 V HA -0.091 4.030 4.120 0.000 0.000 0.245 198 V C 2.090 178.212 176.094 0.047 0.000 1.044 198 V CA 2.369 64.704 62.300 0.057 0.000 1.036 198 V CB -0.866 30.999 31.823 0.071 0.000 0.664 198 V HN 0.458 nan 8.190 nan 0.000 0.453 199 N N 1.468 120.195 118.700 0.046 0.000 2.000 199 N HA -0.091 4.649 4.740 0.000 0.000 0.198 199 N C 1.256 176.784 175.510 0.030 0.000 1.057 199 N CA 2.273 55.345 53.050 0.037 0.000 0.858 199 N CB -0.955 37.553 38.487 0.033 0.000 1.057 199 N HN 1.032 nan 8.380 nan 0.000 0.423 200 K N 0.000 120.416 120.400 0.026 0.000 2.780 200 K HA 0.000 4.320 4.320 0.000 0.000 0.191 200 K CA 0.000 56.300 56.287 0.022 0.000 0.838 200 K CB 0.000 32.514 32.500 0.024 0.000 1.064 200 K HN 0.000 nan 8.250 nan 0.000 0.543