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 1z0s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRAAVVYKTD GHVKRIEEAL KRLEVEVELF NQPSEELENF DFIVSVGGDG DATA SEQUENCE TILRILQKLK RCPPIFGINT GRVGLLTHAS PENFEVELKK AVEKFEVERF DATA SEQUENCE PRVSCSAMPD VLALNEIAVL SRKPAKMIDV ALRVDGVEVD RIRCDGFIVA DATA SEQUENCE TQIGSTGYAF SAGGPVVEPY LECFILIPIA PFRFGWKPYV VSMERKIEVI DATA SEQUENCE AEKAIVVADG QKSVDFDGEI TIEKSEFPAV FFKNEKRFRN LFGKVRSIG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.363 176.300 0.106 0.000 1.140 1 M CA 0.000 55.383 55.300 0.138 0.000 0.988 1 M CB 0.000 32.779 32.600 0.299 0.000 1.302 2 R N 0.629 121.179 120.500 0.084 0.000 2.534 2 R HA 0.936 5.207 4.340 -0.115 0.000 0.301 2 R C -1.318 175.020 176.300 0.063 0.000 0.961 2 R CA -0.851 55.306 56.100 0.096 0.000 0.871 2 R CB 1.784 32.123 30.300 0.066 0.000 1.170 2 R HN 0.625 nan 8.270 nan 0.000 0.446 3 A N 2.156 124.922 122.820 -0.091 0.000 2.355 3 A HA 0.831 5.082 4.320 -0.115 0.000 0.324 3 A C -0.766 176.652 177.584 -0.277 0.000 1.117 3 A CA -0.838 50.936 52.037 -0.439 0.000 0.785 3 A CB 1.687 20.090 19.000 -0.995 0.000 1.254 3 A HN 0.909 nan 8.150 nan 0.000 0.453 4 A N 1.000 123.446 122.820 -0.624 0.000 2.292 4 A HA 0.631 4.882 4.320 -0.115 0.000 0.319 4 A C -0.666 176.760 177.584 -0.263 0.000 1.206 4 A CA -0.410 51.198 52.037 -0.714 0.000 0.835 4 A CB 0.688 18.842 19.000 -1.410 0.000 1.164 4 A HN 1.096 nan 8.150 nan 0.000 0.505 5 V N 3.684 123.583 119.914 -0.026 0.000 2.357 5 V HA 0.362 4.413 4.120 -0.115 0.000 0.284 5 V C -0.227 175.972 176.094 0.175 0.000 1.018 5 V CA -0.455 61.891 62.300 0.077 0.000 0.841 5 V CB 1.195 33.086 31.823 0.114 0.000 0.991 5 V HN 0.622 nan 8.190 nan 0.000 0.437 6 V N 6.425 126.396 119.914 0.095 0.000 2.435 6 V HA 0.551 4.602 4.120 -0.115 0.000 0.290 6 V C -0.723 175.447 176.094 0.127 0.000 1.030 6 V CA -0.667 61.664 62.300 0.053 0.000 0.881 6 V CB 1.238 33.026 31.823 -0.059 0.000 0.983 6 V HN 0.878 nan 8.190 nan 0.000 0.445 7 Y N 1.651 121.976 120.300 0.041 0.000 2.354 7 Y HA 0.617 5.098 4.550 -0.116 0.000 0.330 7 Y C 0.535 176.449 175.900 0.024 0.000 1.011 7 Y CA -1.287 56.829 58.100 0.028 0.000 1.099 7 Y CB 1.541 40.015 38.460 0.023 0.000 1.179 7 Y HN 0.474 nan 8.280 nan 0.000 0.442 8 K N 1.859 122.325 120.400 0.109 0.000 2.025 8 K HA 0.059 4.309 4.320 -0.115 0.000 0.207 8 K C -0.121 176.562 176.600 0.138 0.000 1.049 8 K CA 1.635 57.962 56.287 0.066 0.000 0.933 8 K CB 0.068 32.594 32.500 0.045 0.000 0.714 8 K HN 0.869 nan 8.250 nan 0.000 0.438 9 T N 0.061 114.724 114.554 0.182 0.000 2.888 9 T HA 0.094 4.375 4.350 -0.115 0.000 0.284 9 T C -0.432 174.367 174.700 0.164 0.000 1.017 9 T CA -0.652 61.541 62.100 0.155 0.000 1.022 9 T CB 1.670 70.579 68.868 0.068 0.000 1.013 9 T HN 0.050 nan 8.240 nan 0.000 0.465 10 D N 0.867 121.296 120.400 0.048 0.000 2.319 10 D HA 0.192 4.762 4.640 -0.115 0.000 0.230 10 D C 1.816 177.976 176.300 -0.234 0.000 1.094 10 D CA 0.227 54.111 54.000 -0.195 0.000 0.856 10 D CB -0.187 40.543 40.800 -0.117 0.000 0.915 10 D HN 0.680 nan 8.370 nan 0.000 0.517 11 G N -0.500 108.181 108.800 -0.198 0.000 2.464 11 G HA2 -0.221 3.669 3.960 -0.115 0.000 0.214 11 G HA3 -0.221 3.669 3.960 -0.115 0.000 0.214 11 G C 1.222 175.908 174.900 -0.356 0.000 1.218 11 G CA 0.437 45.343 45.100 -0.323 0.000 0.794 11 G HN 0.412 nan 8.290 nan 0.000 0.542 12 H N -0.022 119.000 119.070 -0.080 0.000 2.526 12 H HA 0.230 4.716 4.556 -0.116 0.000 0.274 12 H C 2.449 177.712 175.328 -0.110 0.000 0.999 12 H CA 0.051 56.056 56.048 -0.071 0.000 1.157 12 H CB 0.359 30.074 29.762 -0.078 0.000 1.407 12 H HN 0.163 nan 8.280 nan 0.000 0.568 13 V N 1.066 120.921 119.914 -0.097 0.000 2.343 13 V HA -0.232 3.819 4.120 -0.115 0.000 0.247 13 V C 2.528 178.576 176.094 -0.076 0.000 1.051 13 V CA 1.572 63.783 62.300 -0.149 0.000 1.036 13 V CB -0.193 31.389 31.823 -0.401 0.000 0.654 13 V HN 0.318 nan 8.190 nan 0.000 0.451 14 K N -0.252 120.109 120.400 -0.066 0.000 2.057 14 K HA -0.202 4.048 4.320 -0.115 0.000 0.207 14 K C 2.399 179.026 176.600 0.046 0.000 1.049 14 K CA 1.477 57.754 56.287 -0.017 0.000 0.931 14 K CB -0.222 32.264 32.500 -0.023 0.000 0.714 14 K HN 0.230 nan 8.250 nan 0.000 0.440 15 R N 0.851 121.404 120.500 0.088 0.000 2.091 15 R HA -0.071 4.200 4.340 -0.115 0.000 0.238 15 R C 2.184 178.648 176.300 0.273 0.000 1.136 15 R CA 1.316 57.530 56.100 0.191 0.000 0.959 15 R CB -0.234 30.234 30.300 0.280 0.000 0.856 15 R HN 0.170 nan 8.270 nan 0.000 0.437 16 I N -0.184 120.474 120.570 0.148 0.000 2.286 16 I HA -0.186 3.915 4.170 -0.115 0.000 0.245 16 I C 2.413 178.608 176.117 0.131 0.000 1.104 16 I CA 1.142 62.502 61.300 0.100 0.000 1.397 16 I CB -0.325 37.578 38.000 -0.163 0.000 1.072 16 I HN 0.304 nan 8.210 nan 0.000 0.417 17 E N 1.366 121.612 120.200 0.077 0.000 2.077 17 E HA -0.270 4.010 4.350 -0.115 0.000 0.193 17 E C 1.973 178.621 176.600 0.081 0.000 0.989 17 E CA 1.446 57.887 56.400 0.067 0.000 0.800 17 E CB 0.037 29.759 29.700 0.036 0.000 0.746 17 E HN 0.500 nan 8.360 nan 0.000 0.452 18 E N -0.164 120.088 120.200 0.086 0.000 2.106 18 E HA -0.162 4.118 4.350 -0.115 0.000 0.192 18 E C 1.945 178.596 176.600 0.085 0.000 0.984 18 E CA 0.822 57.267 56.400 0.076 0.000 0.806 18 E CB -0.061 29.679 29.700 0.068 0.000 0.750 18 E HN 0.355 nan 8.360 nan 0.000 0.458 19 A N 0.806 123.704 122.820 0.131 0.000 1.898 19 A HA -0.135 4.116 4.320 -0.115 0.000 0.216 19 A C 2.121 179.765 177.584 0.100 0.000 1.181 19 A CA 0.914 53.021 52.037 0.116 0.000 0.620 19 A CB -0.504 18.624 19.000 0.214 0.000 0.819 19 A HN 0.135 nan 8.150 nan 0.000 0.442 20 L N -0.727 120.572 121.223 0.127 0.000 2.093 20 L HA -0.163 4.108 4.340 -0.115 0.000 0.208 20 L C 2.579 179.509 176.870 0.099 0.000 1.085 20 L CA 1.509 56.424 54.840 0.126 0.000 0.755 20 L CB -0.366 41.775 42.059 0.136 0.000 0.904 20 L HN 0.337 nan 8.230 nan 0.000 0.435 21 K N 0.063 120.510 120.400 0.079 0.000 2.103 21 K HA -0.179 4.071 4.320 -0.115 0.000 0.207 21 K C 2.289 178.919 176.600 0.050 0.000 1.048 21 K CA 1.319 57.643 56.287 0.061 0.000 0.930 21 K CB 0.003 32.533 32.500 0.051 0.000 0.716 21 K HN 0.238 nan 8.250 nan 0.000 0.444 22 R N 0.249 120.776 120.500 0.044 0.000 2.115 22 R HA -0.036 4.235 4.340 -0.115 0.000 0.230 22 R C 1.761 178.078 176.300 0.028 0.000 1.111 22 R CA 0.850 56.967 56.100 0.028 0.000 0.976 22 R CB -0.045 30.264 30.300 0.014 0.000 0.870 22 R HN 0.142 nan 8.270 nan 0.000 0.445 23 L N 0.897 122.145 121.223 0.041 0.000 2.627 23 L HA 0.084 4.355 4.340 -0.115 0.000 0.232 23 L C -0.185 176.725 176.870 0.067 0.000 1.150 23 L CA 0.150 55.018 54.840 0.046 0.000 0.917 23 L CB -0.257 41.831 42.059 0.049 0.000 1.104 23 L HN 0.185 nan 8.230 nan 0.000 0.445 24 E N -0.113 120.125 120.200 0.062 0.000 2.297 24 E HA -0.183 4.098 4.350 -0.115 0.000 0.228 24 E C -0.643 176.011 176.600 0.089 0.000 1.213 24 E CA -0.010 56.427 56.400 0.063 0.000 0.712 24 E CB -1.217 28.512 29.700 0.047 0.000 1.202 24 E HN 0.177 nan 8.360 nan 0.000 0.376 25 V N 1.096 121.076 119.914 0.110 0.000 2.417 25 V HA 0.177 4.228 4.120 -0.115 0.000 0.291 25 V C 0.420 176.571 176.094 0.094 0.000 1.024 25 V CA -0.527 61.855 62.300 0.136 0.000 0.861 25 V CB 1.720 33.677 31.823 0.224 0.000 0.985 25 V HN 0.238 nan 8.190 nan 0.000 0.436 26 E N 3.386 123.636 120.200 0.082 0.000 2.344 26 E HA 0.384 4.665 4.350 -0.115 0.000 0.270 26 E C -1.053 175.604 176.600 0.094 0.000 1.021 26 E CA -0.183 56.264 56.400 0.078 0.000 0.887 26 E CB 1.149 30.892 29.700 0.071 0.000 0.997 26 E HN 0.503 nan 8.360 nan 0.000 0.429 27 V N 4.722 124.692 119.914 0.092 0.000 2.581 27 V HA 0.366 4.416 4.120 -0.115 0.000 0.303 27 V C -0.302 175.869 176.094 0.128 0.000 1.041 27 V CA -0.662 61.692 62.300 0.090 0.000 0.907 27 V CB 1.816 33.676 31.823 0.061 0.000 0.994 27 V HN 0.717 nan 8.190 nan 0.000 0.442 28 E N 3.784 124.079 120.200 0.157 0.000 2.256 28 E HA 0.533 4.813 4.350 -0.115 0.000 0.268 28 E C -1.477 175.181 176.600 0.096 0.000 0.877 28 E CA -0.656 55.830 56.400 0.143 0.000 0.757 28 E CB 2.840 32.754 29.700 0.357 0.000 1.183 28 E HN 0.482 nan 8.360 nan 0.000 0.418 29 L N 2.614 123.828 121.223 -0.015 0.000 2.325 29 L HA 0.512 4.783 4.340 -0.115 0.000 0.279 29 L C -0.679 176.098 176.870 -0.155 0.000 1.054 29 L CA -0.571 54.324 54.840 0.092 0.000 0.804 29 L CB 0.499 42.650 42.059 0.153 0.000 1.200 29 L HN 0.430 nan 8.230 nan 0.000 0.436 30 F N 1.071 121.016 119.950 -0.009 0.000 2.539 30 F HA 0.209 4.667 4.527 -0.115 0.000 0.328 30 F C 0.769 176.261 175.800 -0.514 0.000 1.148 30 F CA -1.003 56.893 58.000 -0.174 0.000 0.940 30 F CB 1.268 40.162 39.000 -0.176 0.000 1.194 30 F HN 0.497 nan 8.300 nan 0.000 0.438 31 N N 1.439 119.887 118.700 -0.420 0.000 2.381 31 N HA -0.123 4.548 4.740 -0.115 0.000 0.182 31 N C -0.121 175.161 175.510 -0.380 0.000 1.025 31 N CA 0.911 53.556 53.050 -0.674 0.000 0.888 31 N CB 0.070 38.385 38.487 -0.285 0.000 0.965 31 N HN 0.731 nan 8.380 nan 0.000 0.438 32 Q N -1.944 117.763 119.800 -0.156 0.000 2.482 32 Q HA 0.534 4.805 4.340 -0.115 0.000 0.286 32 Q C -3.240 172.757 176.000 -0.005 0.000 1.007 32 Q CA -2.035 53.720 55.803 -0.080 0.000 0.801 32 Q CB 1.562 30.267 28.738 -0.055 0.000 1.455 32 Q HN -0.142 nan 8.270 nan 0.000 0.398 33 P HA 0.086 nan 4.420 nan 0.000 0.266 33 P C -1.055 176.226 177.300 -0.032 0.000 1.195 33 P CA 0.203 63.260 63.100 -0.072 0.000 0.768 33 P CB 1.003 32.664 31.700 -0.065 0.000 0.838 34 S N 0.793 116.450 115.700 -0.072 0.000 2.588 34 S HA 0.268 4.669 4.470 -0.115 0.000 0.275 34 S C 0.604 175.175 174.600 -0.049 0.000 1.130 34 S CA -0.560 57.635 58.200 -0.009 0.000 0.855 34 S CB 1.085 64.355 63.200 0.117 0.000 1.116 34 S HN 0.230 nan 8.310 nan 0.000 0.472 35 E N 1.268 121.461 120.200 -0.012 0.000 2.409 35 E HA -0.029 4.251 4.350 -0.115 0.000 0.198 35 E C 1.226 177.830 176.600 0.007 0.000 1.024 35 E CA 0.911 57.300 56.400 -0.018 0.000 0.861 35 E CB 0.014 29.706 29.700 -0.013 0.000 0.788 35 E HN 0.678 nan 8.360 nan 0.000 0.521 36 E N 0.126 120.357 120.200 0.052 0.000 2.265 36 E HA -0.140 4.141 4.350 -0.115 0.000 0.196 36 E C 1.580 178.271 176.600 0.152 0.000 0.996 36 E CA 0.484 56.964 56.400 0.133 0.000 0.832 36 E CB -0.103 29.770 29.700 0.289 0.000 0.756 36 E HN 0.299 nan 8.360 nan 0.000 0.491 37 L N 1.074 122.267 121.223 -0.050 0.000 2.261 37 L HA -0.197 4.074 4.340 -0.115 0.000 0.216 37 L C 2.096 179.029 176.870 0.104 0.000 1.114 37 L CA 0.981 55.760 54.840 -0.101 0.000 0.777 37 L CB -0.373 41.487 42.059 -0.331 0.000 0.910 37 L HN 0.152 nan 8.230 nan 0.000 0.440 38 E N 0.190 120.423 120.200 0.054 0.000 2.265 38 E HA -0.158 4.123 4.350 -0.115 0.000 0.196 38 E C 0.899 177.538 176.600 0.064 0.000 0.996 38 E CA 0.615 57.040 56.400 0.043 0.000 0.832 38 E CB -0.069 29.631 29.700 0.000 0.000 0.756 38 E HN 0.541 nan 8.360 nan 0.000 0.491 39 N N 0.101 118.842 118.700 0.068 0.000 2.322 39 N HA 0.073 4.744 4.740 -0.115 0.000 0.216 39 N C -0.732 174.599 175.510 -0.297 0.000 1.144 39 N CA 0.376 53.369 53.050 -0.095 0.000 0.830 39 N CB 0.200 38.588 38.487 -0.166 0.000 1.034 39 N HN -0.019 nan 8.380 nan 0.000 0.484 40 F N -0.173 119.766 119.950 -0.018 0.000 2.556 40 F HA 0.318 4.776 4.527 -0.115 0.000 0.327 40 F C 1.527 177.345 175.800 0.030 0.000 1.059 40 F CA -1.056 56.932 58.000 -0.021 0.000 0.953 40 F CB 1.441 40.395 39.000 -0.076 0.000 1.227 40 F HN -0.195 nan 8.300 nan 0.000 0.478 41 D N 0.890 121.434 120.400 0.240 0.000 2.149 41 D HA -0.034 4.537 4.640 -0.115 0.000 0.201 41 D C -0.126 176.525 176.300 0.584 0.000 0.972 41 D CA 1.713 55.916 54.000 0.338 0.000 0.835 41 D CB 0.177 41.187 40.800 0.349 0.000 0.966 41 D HN 0.308 nan 8.370 nan 0.000 0.476 42 F N -1.362 118.796 119.950 0.347 0.000 2.741 42 F HA 0.559 5.017 4.527 -0.116 0.000 0.313 42 F C -1.633 174.280 175.800 0.188 0.000 1.153 42 F CA -1.385 56.785 58.000 0.283 0.000 0.931 42 F CB 1.046 40.321 39.000 0.458 0.000 1.335 42 F HN -0.395 nan 8.300 nan 0.000 0.460 43 I N 2.206 122.957 120.570 0.301 0.000 2.498 43 I HA 0.558 4.659 4.170 -0.115 0.000 0.290 43 I C -1.177 175.107 176.117 0.278 0.000 1.032 43 I CA -1.284 60.071 61.300 0.093 0.000 1.073 43 I CB 2.194 40.189 38.000 -0.008 0.000 1.251 43 I HN 0.490 nan 8.210 nan 0.000 0.426 44 V N 4.416 124.441 119.914 0.184 0.000 2.357 44 V HA 0.302 4.352 4.120 -0.115 0.000 0.284 44 V C 0.117 176.302 176.094 0.151 0.000 1.018 44 V CA -0.452 62.002 62.300 0.257 0.000 0.841 44 V CB 1.501 33.464 31.823 0.233 0.000 0.991 44 V HN 0.772 nan 8.190 nan 0.000 0.437 45 S N 4.679 120.475 115.700 0.159 0.000 2.457 45 S HA 0.577 4.978 4.470 -0.115 0.000 0.289 45 S C -0.526 174.128 174.600 0.089 0.000 1.163 45 S CA -0.484 57.777 58.200 0.103 0.000 1.078 45 S CB 0.991 64.251 63.200 0.101 0.000 0.987 45 S HN 0.501 nan 8.310 nan 0.000 0.482 46 V N 5.398 125.366 119.914 0.090 0.000 2.313 46 V HA 0.848 4.899 4.120 -0.115 0.000 0.278 46 V C 0.873 177.017 176.094 0.083 0.000 1.017 46 V CA 0.288 62.635 62.300 0.079 0.000 0.823 46 V CB 0.112 31.997 31.823 0.104 0.000 1.010 46 V HN 1.162 nan 8.190 nan 0.000 0.443 47 G N 3.305 112.136 108.800 0.051 0.000 2.351 47 G HA2 0.499 4.390 3.960 -0.115 0.000 0.279 47 G HA3 0.499 4.390 3.960 -0.115 0.000 0.279 47 G C -0.202 174.704 174.900 0.010 0.000 1.297 47 G CA -0.016 45.108 45.100 0.039 0.000 0.886 47 G HN 0.897 nan 8.290 nan 0.000 0.493 48 G N -1.349 107.450 108.800 -0.001 0.000 2.574 48 G HA2 0.466 4.357 3.960 -0.115 0.000 0.248 48 G HA3 0.466 4.357 3.960 -0.115 0.000 0.248 48 G C 0.391 175.276 174.900 -0.026 0.000 1.422 48 G CA 0.775 45.861 45.100 -0.025 0.000 1.051 48 G HN 0.421 nan 8.290 nan 0.000 0.560 49 D N -0.212 120.158 120.400 -0.049 0.000 2.144 49 D HA -0.076 4.494 4.640 -0.115 0.000 0.200 49 D C 2.529 178.816 176.300 -0.023 0.000 0.978 49 D CA 1.398 55.369 54.000 -0.050 0.000 0.833 49 D CB -0.582 40.166 40.800 -0.088 0.000 0.961 49 D HN 0.394 nan 8.370 nan 0.000 0.470 50 G N 0.243 109.027 108.800 -0.027 0.000 2.442 50 G HA2 -0.265 3.625 3.960 -0.115 0.000 0.219 50 G HA3 -0.265 3.625 3.960 -0.115 0.000 0.219 50 G C 1.720 176.618 174.900 -0.004 0.000 1.141 50 G CA 1.429 46.518 45.100 -0.018 0.000 0.763 50 G HN 0.224 nan 8.290 nan 0.000 0.554 51 T N 1.234 115.789 114.554 0.001 0.000 2.746 51 T HA -0.051 4.230 4.350 -0.115 0.000 0.267 51 T C 2.377 177.088 174.700 0.019 0.000 1.039 51 T CA 0.968 63.073 62.100 0.008 0.000 1.142 51 T CB -0.153 68.725 68.868 0.017 0.000 0.866 51 T HN 0.262 nan 8.240 nan 0.000 0.444 52 I N 0.713 121.307 120.570 0.041 0.000 2.226 52 I HA -0.138 3.962 4.170 -0.115 0.000 0.245 52 I C 2.199 178.356 176.117 0.065 0.000 1.100 52 I CA 1.166 62.515 61.300 0.082 0.000 1.374 52 I CB -0.374 37.717 38.000 0.151 0.000 1.057 52 I HN 0.213 nan 8.210 nan 0.000 0.413 53 L N 0.060 121.310 121.223 0.045 0.000 2.083 53 L HA -0.186 4.085 4.340 -0.115 0.000 0.209 53 L C 2.708 179.588 176.870 0.016 0.000 1.083 53 L CA 1.346 56.207 54.840 0.035 0.000 0.752 53 L CB -0.561 41.511 42.059 0.021 0.000 0.899 53 L HN 0.187 nan 8.230 nan 0.000 0.433 54 R N -0.092 120.410 120.500 0.004 0.000 2.090 54 R HA -0.052 4.219 4.340 -0.115 0.000 0.228 54 R C 2.293 178.579 176.300 -0.022 0.000 1.110 54 R CA 1.023 57.118 56.100 -0.009 0.000 0.973 54 R CB -0.257 30.035 30.300 -0.014 0.000 0.869 54 R HN 0.309 nan 8.270 nan 0.000 0.440 55 I N 1.001 121.556 120.570 -0.025 0.000 2.163 55 I HA -0.314 3.787 4.170 -0.115 0.000 0.243 55 I C 2.178 178.265 176.117 -0.050 0.000 1.085 55 I CA 1.433 62.702 61.300 -0.051 0.000 1.347 55 I CB -0.215 37.757 38.000 -0.047 0.000 1.044 55 I HN 0.138 nan 8.210 nan 0.000 0.408 56 L N -0.081 121.125 121.223 -0.028 0.000 2.131 56 L HA -0.226 4.044 4.340 -0.115 0.000 0.210 56 L C 2.651 179.505 176.870 -0.026 0.000 1.092 56 L CA 1.035 55.857 54.840 -0.030 0.000 0.759 56 L CB -0.615 41.443 42.059 -0.002 0.000 0.903 56 L HN 0.329 nan 8.230 nan 0.000 0.435 57 Q N 0.243 120.033 119.800 -0.017 0.000 2.234 57 Q HA -0.176 4.095 4.340 -0.115 0.000 0.206 57 Q C 1.642 177.622 176.000 -0.032 0.000 0.980 57 Q CA 1.084 56.877 55.803 -0.016 0.000 0.869 57 Q CB -0.092 28.641 28.738 -0.008 0.000 0.912 57 Q HN 0.438 nan 8.270 nan 0.000 0.436 58 K N 0.028 120.402 120.400 -0.044 0.000 2.404 58 K HA 0.220 4.471 4.320 -0.115 0.000 0.194 58 K C 0.399 176.959 176.600 -0.067 0.000 1.023 58 K CA 0.107 56.362 56.287 -0.053 0.000 1.094 58 K CB 0.537 33.002 32.500 -0.058 0.000 0.841 58 K HN 0.156 nan 8.250 nan 0.000 0.523 59 L N 0.708 121.888 121.223 -0.071 0.000 2.356 59 L HA 0.326 4.597 4.340 -0.115 0.000 0.277 59 L C 1.179 177.984 176.870 -0.109 0.000 0.996 59 L CA -0.437 54.353 54.840 -0.083 0.000 0.822 59 L CB 2.282 44.297 42.059 -0.073 0.000 1.256 59 L HN -0.143 nan 8.230 nan 0.000 0.413 60 K N 2.164 122.459 120.400 -0.175 0.000 2.107 60 K HA 0.223 4.473 4.320 -0.115 0.000 0.211 60 K C 0.489 176.968 176.600 -0.202 0.000 1.024 60 K CA 0.042 56.119 56.287 -0.350 0.000 0.953 60 K CB 0.379 32.540 32.500 -0.565 0.000 0.831 60 K HN 0.428 nan 8.250 nan 0.000 0.454 61 R N 0.656 121.081 120.500 -0.125 0.000 2.401 61 R HA 0.071 4.342 4.340 -0.115 0.000 0.299 61 R C -0.932 175.377 176.300 0.015 0.000 1.064 61 R CA -0.208 55.923 56.100 0.052 0.000 1.000 61 R CB 0.817 31.151 30.300 0.056 0.000 0.973 61 R HN 0.247 nan 8.270 nan 0.000 0.438 62 C N 7.199 126.514 119.300 0.025 0.000 2.251 62 C HA 0.478 4.868 4.460 -0.115 0.000 0.323 62 C C -2.230 172.741 174.990 -0.031 0.000 1.241 62 C CA -2.608 56.391 59.018 -0.032 0.000 1.601 62 C CB 0.158 27.853 27.740 -0.075 0.000 2.251 62 C HN 0.637 nan 8.230 nan 0.000 0.488 63 P HA 0.225 nan 4.420 nan 0.000 0.269 63 P C -2.555 174.705 177.300 -0.066 0.000 1.209 63 P CA -0.904 62.215 63.100 0.032 0.000 0.776 63 P CB -0.010 31.756 31.700 0.109 0.000 0.876 64 P HA 0.058 nan 4.420 nan 0.000 0.262 64 P C -0.279 176.876 177.300 -0.242 0.000 1.182 64 P CA 0.795 63.610 63.100 -0.475 0.000 0.761 64 P CB 0.269 31.242 31.700 -1.213 0.000 0.795 65 I N 3.580 124.069 120.570 -0.135 0.000 2.392 65 I HA 0.344 4.445 4.170 -0.115 0.000 0.295 65 I C 0.109 176.489 176.117 0.440 0.000 0.985 65 I CA -0.745 60.657 61.300 0.169 0.000 1.221 65 I CB 0.824 38.869 38.000 0.075 0.000 1.366 65 I HN 0.223 nan 8.210 nan 0.000 0.467 66 F N 4.871 124.998 119.950 0.294 0.000 2.427 66 F HA 0.680 5.138 4.527 -0.114 0.000 0.348 66 F C 0.359 176.222 175.800 0.105 0.000 1.125 66 F CA -0.516 57.495 58.000 0.018 0.000 0.989 66 F CB 1.348 40.320 39.000 -0.046 0.000 1.165 66 F HN 0.384 nan 8.300 nan 0.000 0.442 67 G N 7.197 115.887 108.800 -0.183 0.000 2.322 67 G HA2 0.540 4.431 3.960 -0.115 0.000 0.309 67 G HA3 0.540 4.431 3.960 -0.115 0.000 0.309 67 G C -1.027 173.745 174.900 -0.214 0.000 1.121 67 G CA -0.599 44.475 45.100 -0.044 0.000 0.886 67 G HN 0.681 nan 8.290 nan 0.000 0.447 68 I N 2.264 122.794 120.570 -0.066 0.000 2.328 68 I HA 0.122 4.222 4.170 -0.115 0.000 0.287 68 I C -0.227 175.856 176.117 -0.057 0.000 1.012 68 I CA -0.859 60.400 61.300 -0.068 0.000 1.195 68 I CB 1.624 39.573 38.000 -0.085 0.000 1.350 68 I HN 0.340 nan 8.210 nan 0.000 0.464 69 N N 4.262 122.924 118.700 -0.064 0.000 2.402 69 N HA 0.098 4.769 4.740 -0.115 0.000 0.252 69 N C 0.827 176.315 175.510 -0.037 0.000 1.118 69 N CA -0.081 52.938 53.050 -0.051 0.000 0.945 69 N CB 0.770 39.217 38.487 -0.066 0.000 1.147 69 N HN 0.663 nan 8.380 nan 0.000 0.495 70 T N -0.416 114.132 114.554 -0.009 0.000 3.054 70 T HA 0.305 4.586 4.350 -0.115 0.000 0.255 70 T C 1.108 175.816 174.700 0.013 0.000 1.035 70 T CA -0.106 62.008 62.100 0.023 0.000 0.941 70 T CB 0.086 69.002 68.868 0.080 0.000 1.026 70 T HN 0.299 nan 8.240 nan 0.000 0.533 71 G N 1.593 110.388 108.800 -0.009 0.000 2.679 71 G HA2 0.434 4.325 3.960 -0.115 0.000 0.202 71 G HA3 0.434 4.325 3.960 -0.115 0.000 0.202 71 G C 0.812 175.694 174.900 -0.031 0.000 1.566 71 G CA -0.456 44.632 45.100 -0.020 0.000 1.074 71 G HN 0.253 nan 8.290 nan 0.000 0.564 72 R N -1.885 118.587 120.500 -0.048 0.000 2.098 72 R HA 0.222 4.493 4.340 -0.115 0.000 0.203 72 R C 2.281 178.539 176.300 -0.070 0.000 1.166 72 R CA 1.161 57.229 56.100 -0.053 0.000 1.090 72 R CB -0.362 29.905 30.300 -0.056 0.000 0.992 72 R HN 0.395 nan 8.270 nan 0.000 0.477 73 V N -4.282 115.575 119.914 -0.094 0.000 2.911 73 V HA 0.475 4.526 4.120 -0.115 0.000 0.237 73 V C 1.003 177.019 176.094 -0.129 0.000 1.156 73 V CA 0.466 62.695 62.300 -0.117 0.000 1.180 73 V CB -0.119 31.613 31.823 -0.152 0.000 0.932 73 V HN 0.391 nan 8.190 nan 0.000 0.483 74 G N 1.468 110.187 108.800 -0.135 0.000 2.324 74 G HA2 -0.224 3.667 3.960 -0.115 0.000 0.292 74 G HA3 -0.224 3.667 3.960 -0.115 0.000 0.292 74 G C 0.287 175.069 174.900 -0.197 0.000 1.079 74 G CA 0.660 45.672 45.100 -0.145 0.000 1.026 74 G HN 0.568 nan 8.290 nan 0.000 0.506 75 L N -1.161 119.926 121.223 -0.228 0.000 2.275 75 L HA 0.072 4.343 4.340 -0.115 0.000 0.215 75 L C 2.609 179.257 176.870 -0.370 0.000 1.119 75 L CA 1.152 55.818 54.840 -0.290 0.000 0.790 75 L CB -0.106 41.773 42.059 -0.300 0.000 0.919 75 L HN 0.508 nan 8.230 nan 0.000 0.443 76 L N -1.340 119.674 121.223 -0.348 0.000 2.640 76 L HA 0.119 4.390 4.340 -0.115 0.000 0.230 76 L C 1.037 177.671 176.870 -0.392 0.000 1.123 76 L CA -0.202 54.354 54.840 -0.473 0.000 0.900 76 L CB -0.352 41.504 42.059 -0.337 0.000 1.146 76 L HN 0.261 nan 8.230 nan 0.000 0.484 77 T N -4.802 109.581 114.554 -0.285 0.000 2.881 77 T HA 0.249 4.530 4.350 -0.115 0.000 0.278 77 T C 0.723 175.228 174.700 -0.326 0.000 0.982 77 T CA -0.460 61.528 62.100 -0.187 0.000 0.989 77 T CB 1.259 70.047 68.868 -0.133 0.000 1.058 77 T HN 0.114 nan 8.240 nan 0.000 0.529 78 H N -0.388 118.445 119.070 -0.395 0.000 3.046 78 H HA 0.566 5.053 4.556 -0.114 0.000 0.262 78 H C 0.618 175.791 175.328 -0.259 0.000 1.044 78 H CA -0.007 55.810 56.048 -0.386 0.000 1.209 78 H CB 0.888 30.230 29.762 -0.700 0.000 1.507 78 H HN 0.867 nan 8.280 nan 0.000 0.507 79 A N 1.153 123.906 122.820 -0.112 0.000 2.586 79 A HA 0.439 4.690 4.320 -0.115 0.000 0.291 79 A C -0.548 177.044 177.584 0.012 0.000 1.062 79 A CA -0.437 51.614 52.037 0.023 0.000 0.666 79 A CB 1.127 20.251 19.000 0.208 0.000 1.281 79 A HN 0.161 nan 8.150 nan 0.000 0.421 80 S N 0.158 115.886 115.700 0.047 0.000 2.713 80 S HA 0.703 5.104 4.470 -0.115 0.000 0.283 80 S C -2.166 172.463 174.600 0.048 0.000 1.161 80 S CA -1.177 57.030 58.200 0.013 0.000 0.999 80 S CB 1.217 64.420 63.200 0.004 0.000 1.039 80 S HN 0.334 nan 8.310 nan 0.000 0.548 81 P HA 0.007 nan 4.420 nan 0.000 0.222 81 P C 0.756 178.096 177.300 0.066 0.000 1.147 81 P CA 0.986 63.984 63.100 -0.170 0.000 0.790 81 P CB 0.001 31.219 31.700 -0.802 0.000 0.780 82 E N -1.338 118.887 120.200 0.042 0.000 2.208 82 E HA -0.050 4.231 4.350 -0.115 0.000 0.193 82 E C 0.759 177.395 176.600 0.060 0.000 0.988 82 E CA 0.723 57.157 56.400 0.057 0.000 0.828 82 E CB -0.174 29.546 29.700 0.033 0.000 0.763 82 E HN 0.064 nan 8.360 nan 0.000 0.478 83 N N -0.681 118.070 118.700 0.086 0.000 2.710 83 N HA 0.038 4.709 4.740 -0.115 0.000 0.244 83 N C -0.970 174.606 175.510 0.110 0.000 1.321 83 N CA -0.180 52.890 53.050 0.034 0.000 0.758 83 N CB 0.131 38.629 38.487 0.018 0.000 1.284 83 N HN 0.054 nan 8.380 nan 0.000 0.530 84 F N 0.298 120.278 119.950 0.050 0.000 2.712 84 F HA 0.520 4.978 4.527 -0.116 0.000 0.297 84 F C 1.384 177.232 175.800 0.079 0.000 1.114 84 F CA -0.077 57.997 58.000 0.124 0.000 1.305 84 F CB 0.250 39.346 39.000 0.160 0.000 1.086 84 F HN 0.066 nan 8.300 nan 0.000 0.599 85 E N 1.269 121.011 120.200 -0.763 0.000 2.110 85 E HA -0.116 4.164 4.350 -0.115 0.000 0.193 85 E C 2.262 178.726 176.600 -0.227 0.000 0.988 85 E CA 1.485 57.540 56.400 -0.576 0.000 0.804 85 E CB -0.156 29.191 29.700 -0.588 0.000 0.745 85 E HN 0.340 nan 8.360 nan 0.000 0.458 86 V N 1.559 121.385 119.914 -0.147 0.000 2.307 86 V HA -0.202 3.849 4.120 -0.115 0.000 0.245 86 V C 2.141 178.217 176.094 -0.032 0.000 1.045 86 V CA 1.578 63.834 62.300 -0.074 0.000 1.024 86 V CB -0.307 31.490 31.823 -0.044 0.000 0.651 86 V HN 0.203 nan 8.190 nan 0.000 0.449 87 E N -0.164 120.066 120.200 0.050 0.000 2.106 87 E HA -0.197 4.084 4.350 -0.115 0.000 0.192 87 E C 2.090 178.699 176.600 0.015 0.000 0.984 87 E CA 0.998 57.484 56.400 0.144 0.000 0.806 87 E CB -0.373 29.525 29.700 0.331 0.000 0.750 87 E HN 0.449 nan 8.360 nan 0.000 0.458 88 L N 1.711 122.829 121.223 -0.175 0.000 2.056 88 L HA -0.135 4.135 4.340 -0.115 0.000 0.207 88 L C 2.337 178.923 176.870 -0.474 0.000 1.078 88 L CA 1.833 56.252 54.840 -0.703 0.000 0.749 88 L CB -0.374 41.396 42.059 -0.481 0.000 0.901 88 L HN -0.054 nan 8.230 nan 0.000 0.433 89 K N -0.413 119.836 120.400 -0.252 0.000 2.032 89 K HA -0.238 4.012 4.320 -0.115 0.000 0.209 89 K C 2.183 178.682 176.600 -0.168 0.000 1.048 89 K CA 1.802 57.982 56.287 -0.179 0.000 0.927 89 K CB -0.083 32.350 32.500 -0.112 0.000 0.712 89 K HN 0.286 nan 8.250 nan 0.000 0.441 90 K N -0.010 120.310 120.400 -0.132 0.000 2.063 90 K HA -0.151 4.100 4.320 -0.115 0.000 0.208 90 K C 2.138 178.652 176.600 -0.144 0.000 1.048 90 K CA 1.381 57.617 56.287 -0.086 0.000 0.928 90 K CB -0.180 32.307 32.500 -0.022 0.000 0.713 90 K HN 0.241 nan 8.250 nan 0.000 0.442 91 A N 0.802 123.434 122.820 -0.314 0.000 1.877 91 A HA -0.146 4.105 4.320 -0.115 0.000 0.216 91 A C 2.301 179.493 177.584 -0.653 0.000 1.186 91 A CA 1.690 53.358 52.037 -0.615 0.000 0.620 91 A CB -0.844 17.435 19.000 -1.201 0.000 0.822 91 A HN 0.187 nan 8.150 nan 0.000 0.443 92 V N 0.027 119.578 119.914 -0.604 0.000 2.427 92 V HA -0.211 3.840 4.120 -0.115 0.000 0.248 92 V C 2.185 178.298 176.094 0.030 0.000 1.051 92 V CA 2.677 64.779 62.300 -0.330 0.000 1.048 92 V CB -0.502 31.137 31.823 -0.308 0.000 0.666 92 V HN 0.697 nan 8.190 nan 0.000 0.456 93 E N -0.452 119.732 120.200 -0.027 0.000 2.076 93 E HA -0.147 4.134 4.350 -0.115 0.000 0.190 93 E C 2.256 178.908 176.600 0.088 0.000 0.979 93 E CA 1.102 57.522 56.400 0.033 0.000 0.807 93 E CB -0.048 29.649 29.700 -0.004 0.000 0.761 93 E HN 0.579 nan 8.360 nan 0.000 0.454 94 K N -0.056 120.394 120.400 0.082 0.000 2.116 94 K HA -0.017 4.234 4.320 -0.115 0.000 0.203 94 K C 0.314 177.057 176.600 0.238 0.000 1.052 94 K CA 0.164 56.523 56.287 0.120 0.000 0.952 94 K CB 0.014 32.565 32.500 0.085 0.000 0.729 94 K HN -0.024 nan 8.250 nan 0.000 0.446 95 F N 2.090 122.097 119.950 0.095 0.000 3.048 95 F HA -0.265 4.193 4.527 -0.115 0.000 0.269 95 F C -0.681 175.224 175.800 0.175 0.000 0.960 95 F CA 0.393 58.515 58.000 0.204 0.000 0.909 95 F CB -0.850 38.231 39.000 0.136 0.000 0.837 95 F HN 0.058 nan 8.300 nan 0.000 0.768 96 E N 0.886 121.210 120.200 0.206 0.000 2.259 96 E HA 0.537 4.818 4.350 -0.115 0.000 0.281 96 E C 0.208 176.872 176.600 0.107 0.000 1.027 96 E CA -0.095 56.392 56.400 0.145 0.000 0.838 96 E CB 1.998 31.774 29.700 0.126 0.000 1.066 96 E HN 0.235 nan 8.360 nan 0.000 0.401 97 V N -0.294 119.643 119.914 0.038 0.000 3.046 97 V HA 0.612 4.663 4.120 -0.115 0.000 0.316 97 V C -0.420 175.687 176.094 0.022 0.000 1.104 97 V CA -0.889 61.397 62.300 -0.023 0.000 1.006 97 V CB 2.235 33.970 31.823 -0.147 0.000 1.058 97 V HN 0.568 nan 8.190 nan 0.000 0.440 98 E N 1.094 121.321 120.200 0.044 0.000 2.266 98 E HA 0.640 4.920 4.350 -0.115 0.000 0.268 98 E C -1.326 175.196 176.600 -0.130 0.000 0.879 98 E CA -0.901 55.474 56.400 -0.041 0.000 0.762 98 E CB 2.961 32.692 29.700 0.052 0.000 1.199 98 E HN 0.676 nan 8.360 nan 0.000 0.422 99 R N 1.911 122.219 120.500 -0.321 0.000 2.494 99 R HA 0.485 4.755 4.340 -0.115 0.000 0.305 99 R C -1.124 174.884 176.300 -0.486 0.000 0.959 99 R CA -0.518 55.433 56.100 -0.248 0.000 0.864 99 R CB 1.181 31.399 30.300 -0.136 0.000 1.159 99 R HN 0.342 nan 8.270 nan 0.000 0.446 100 F N 3.093 123.113 119.950 0.116 0.000 2.482 100 F HA 0.419 4.878 4.527 -0.114 0.000 0.331 100 F C -1.908 173.923 175.800 0.052 0.000 1.115 100 F CA -2.743 55.308 58.000 0.086 0.000 0.955 100 F CB 1.830 40.902 39.000 0.120 0.000 1.136 100 F HN 0.269 nan 8.300 nan 0.000 0.452 101 P HA 0.194 nan 4.420 nan 0.000 0.269 101 P C -0.720 176.642 177.300 0.104 0.000 1.209 101 P CA -0.183 62.969 63.100 0.088 0.000 0.776 101 P CB 0.670 32.381 31.700 0.018 0.000 0.876 102 R N 0.806 121.363 120.500 0.096 0.000 2.832 102 R HA 0.655 4.926 4.340 -0.115 0.000 0.271 102 R C -0.504 175.859 176.300 0.106 0.000 0.996 102 R CA -1.185 54.977 56.100 0.104 0.000 0.977 102 R CB 1.777 32.146 30.300 0.114 0.000 1.168 102 R HN 0.325 nan 8.270 nan 0.000 0.482 103 V N -1.325 118.664 119.914 0.124 0.000 2.769 103 V HA 0.723 4.774 4.120 -0.115 0.000 0.312 103 V C -0.108 176.062 176.094 0.125 0.000 1.058 103 V CA -0.771 61.622 62.300 0.155 0.000 0.952 103 V CB 1.808 33.781 31.823 0.250 0.000 1.019 103 V HN 0.905 nan 8.190 nan 0.000 0.445 104 S N 1.821 117.591 115.700 0.116 0.000 2.621 104 S HA 0.820 5.221 4.470 -0.115 0.000 0.302 104 S C -0.233 174.397 174.600 0.050 0.000 1.093 104 S CA -0.222 58.025 58.200 0.079 0.000 1.017 104 S CB 1.363 64.611 63.200 0.079 0.000 1.077 104 S HN 2.191 nan 8.310 nan 0.000 0.517 105 C N 1.381 120.690 119.300 0.015 0.000 2.712 105 C HA 0.786 5.177 4.460 -0.115 0.000 0.308 105 C C 1.641 176.604 174.990 -0.045 0.000 1.201 105 C CA 0.082 59.081 59.018 -0.031 0.000 1.554 105 C CB 0.876 28.579 27.740 -0.062 0.000 2.117 105 C HN 1.182 nan 8.230 nan 0.000 0.480 106 S N 2.761 118.419 115.700 -0.071 0.000 2.447 106 S HA -0.032 4.369 4.470 -0.115 0.000 0.233 106 S C 1.688 176.249 174.600 -0.065 0.000 1.006 106 S CA 1.197 59.363 58.200 -0.057 0.000 0.957 106 S CB -0.408 62.756 63.200 -0.061 0.000 0.773 106 S HN 1.551 nan 8.310 nan 0.000 0.507 107 A N 1.181 123.933 122.820 -0.112 0.000 2.066 107 A HA 0.389 4.640 4.320 -0.115 0.000 0.218 107 A C 1.372 178.937 177.584 -0.031 0.000 1.157 107 A CA 0.606 52.590 52.037 -0.088 0.000 0.670 107 A CB -0.364 18.527 19.000 -0.182 0.000 0.804 107 A HN 0.612 nan 8.150 nan 0.000 0.453 108 M N 0.622 120.204 119.600 -0.030 0.000 2.126 108 M HA 0.257 4.667 4.480 -0.115 0.000 0.217 108 M C -2.967 173.331 176.300 -0.003 0.000 0.873 108 M CA -1.711 53.585 55.300 -0.007 0.000 0.707 108 M CB 1.615 34.215 32.600 -0.001 0.000 1.515 108 M HN -0.112 nan 8.290 nan 0.000 0.369 109 P HA 0.114 nan 4.420 nan 0.000 0.269 109 P C -0.119 177.181 177.300 0.001 0.000 1.209 109 P CA 0.663 63.765 63.100 0.004 0.000 0.776 109 P CB 0.480 32.183 31.700 0.006 0.000 0.876 110 D N -1.747 118.653 120.400 -0.000 0.000 2.876 110 D HA -0.113 4.458 4.640 -0.115 0.000 0.196 110 D C -0.390 175.897 176.300 -0.021 0.000 1.014 110 D CA 0.760 54.748 54.000 -0.021 0.000 1.012 110 D CB -1.507 39.277 40.800 -0.028 0.000 1.080 110 D HN 0.152 nan 8.370 nan 0.000 0.438 111 V N 1.623 121.536 119.914 -0.002 0.000 2.398 111 V HA 0.521 4.572 4.120 -0.115 0.000 0.286 111 V C 0.648 176.755 176.094 0.022 0.000 1.026 111 V CA -0.579 61.723 62.300 0.004 0.000 0.868 111 V CB 1.927 33.755 31.823 0.010 0.000 0.982 111 V HN 0.022 nan 8.190 nan 0.000 0.443 112 L N 3.776 125.014 121.223 0.025 0.000 2.333 112 L HA 0.946 5.216 4.340 -0.115 0.000 0.269 112 L C 0.028 176.931 176.870 0.055 0.000 1.010 112 L CA -0.654 54.217 54.840 0.052 0.000 0.818 112 L CB 2.048 44.142 42.059 0.059 0.000 1.306 112 L HN 0.717 nan 8.230 nan 0.000 0.430 113 A N 1.312 124.177 122.820 0.074 0.000 2.374 113 A HA 0.558 4.808 4.320 -0.115 0.000 0.305 113 A C -0.202 177.435 177.584 0.089 0.000 1.053 113 A CA -0.392 51.691 52.037 0.077 0.000 0.726 113 A CB 1.607 20.657 19.000 0.083 0.000 1.229 113 A HN 0.680 nan 8.150 nan 0.000 0.431 114 L N 2.057 123.330 121.223 0.083 0.000 2.253 114 L HA 0.167 4.438 4.340 -0.115 0.000 0.205 114 L C 1.367 178.275 176.870 0.064 0.000 1.078 114 L CA 1.759 56.652 54.840 0.088 0.000 0.805 114 L CB -0.310 41.813 42.059 0.107 0.000 0.963 114 L HN 0.726 nan 8.230 nan 0.000 0.459 115 N N -0.071 118.663 118.700 0.057 0.000 2.240 115 N HA 0.036 4.707 4.740 -0.115 0.000 0.187 115 N C 0.074 175.635 175.510 0.084 0.000 1.042 115 N CA 1.147 54.225 53.050 0.047 0.000 0.861 115 N CB 0.139 38.649 38.487 0.038 0.000 1.026 115 N HN 0.527 nan 8.380 nan 0.000 0.441 116 E N -0.316 119.944 120.200 0.101 0.000 2.401 116 E HA 0.187 4.468 4.350 -0.115 0.000 0.280 116 E C -1.517 175.149 176.600 0.110 0.000 1.039 116 E CA -0.526 55.945 56.400 0.118 0.000 0.814 116 E CB 1.115 30.883 29.700 0.113 0.000 1.275 116 E HN -0.177 nan 8.360 nan 0.000 0.448 117 I N 1.188 121.819 120.570 0.102 0.000 2.339 117 I HA 0.565 4.665 4.170 -0.115 0.000 0.290 117 I C -0.087 176.071 176.117 0.068 0.000 0.994 117 I CA -0.549 60.798 61.300 0.077 0.000 1.191 117 I CB 0.793 38.826 38.000 0.053 0.000 1.343 117 I HN 0.692 nan 8.210 nan 0.000 0.458 118 A N 6.822 129.687 122.820 0.076 0.000 2.342 118 A HA 0.732 4.983 4.320 -0.115 0.000 0.323 118 A C -0.715 176.927 177.584 0.097 0.000 1.125 118 A CA -0.514 51.551 52.037 0.047 0.000 0.785 118 A CB 1.479 20.495 19.000 0.028 0.000 1.221 118 A HN 0.415 nan 8.150 nan 0.000 0.463 119 V N 3.976 123.961 119.914 0.119 0.000 2.347 119 V HA 0.467 4.517 4.120 -0.115 0.000 0.280 119 V C -0.317 175.862 176.094 0.141 0.000 1.021 119 V CA -0.061 62.359 62.300 0.201 0.000 0.847 119 V CB 0.691 32.672 31.823 0.263 0.000 0.990 119 V HN 0.755 nan 8.190 nan 0.000 0.444 120 L N 2.908 124.207 121.223 0.127 0.000 2.333 120 L HA 0.594 4.865 4.340 -0.115 0.000 0.263 120 L C 0.413 177.306 176.870 0.039 0.000 1.014 120 L CA -0.688 54.197 54.840 0.074 0.000 0.820 120 L CB 2.099 44.211 42.059 0.088 0.000 1.352 120 L HN 0.558 nan 8.230 nan 0.000 0.421 121 S N 0.120 115.830 115.700 0.016 0.000 2.558 121 S HA 0.084 4.485 4.470 -0.115 0.000 0.288 121 S C 1.177 175.773 174.600 -0.006 0.000 1.318 121 S CA -0.052 58.141 58.200 -0.011 0.000 1.056 121 S CB 0.535 63.728 63.200 -0.013 0.000 0.853 121 S HN 0.645 nan 8.310 nan 0.000 0.505 122 R N 2.208 122.692 120.500 -0.026 0.000 2.148 122 R HA 0.036 4.306 4.340 -0.115 0.000 0.227 122 R C 0.050 176.344 176.300 -0.011 0.000 1.103 122 R CA 1.026 57.116 56.100 -0.018 0.000 0.983 122 R CB 0.012 30.291 30.300 -0.034 0.000 0.874 122 R HN 0.497 nan 8.270 nan 0.000 0.451 123 K N 0.796 121.187 120.400 -0.016 0.000 2.274 123 K HA 0.281 4.531 4.320 -0.115 0.000 0.262 123 K C -2.568 174.025 176.600 -0.011 0.000 0.961 123 K CA -2.181 54.097 56.287 -0.014 0.000 0.833 123 K CB 1.785 34.272 32.500 -0.021 0.000 1.102 123 K HN -0.202 nan 8.250 nan 0.000 0.436 124 P HA -0.051 nan 4.420 nan 0.000 0.266 124 P C -0.154 177.137 177.300 -0.015 0.000 1.195 124 P CA 0.335 63.431 63.100 -0.006 0.000 0.768 124 P CB 0.827 32.525 31.700 -0.003 0.000 0.838 125 A N 0.338 123.147 122.820 -0.019 0.000 2.979 125 A HA -0.245 4.006 4.320 -0.115 0.000 0.260 125 A C 0.375 177.933 177.584 -0.043 0.000 1.282 125 A CA 1.409 53.427 52.037 -0.032 0.000 0.971 125 A CB -2.498 16.483 19.000 -0.030 0.000 1.124 125 A HN 0.538 nan 8.150 nan 0.000 0.826 126 K N -0.035 120.343 120.400 -0.037 0.000 2.323 126 K HA 0.756 5.007 4.320 -0.115 0.000 0.259 126 K C 0.198 176.774 176.600 -0.039 0.000 0.947 126 K CA -0.377 55.884 56.287 -0.043 0.000 0.819 126 K CB 0.780 33.259 32.500 -0.035 0.000 1.109 126 K HN 0.428 nan 8.250 nan 0.000 0.429 127 M N 4.595 124.167 119.600 -0.047 0.000 2.228 127 M HA 0.376 4.786 4.480 -0.115 0.000 0.326 127 M C 0.232 176.519 176.300 -0.021 0.000 1.122 127 M CA -0.564 54.717 55.300 -0.032 0.000 1.161 127 M CB 0.601 33.181 32.600 -0.032 0.000 1.437 127 M HN 0.543 nan 8.290 nan 0.000 0.465 128 I N -2.025 118.539 120.570 -0.010 0.000 2.693 128 I HA 0.546 4.646 4.170 -0.115 0.000 0.303 128 I C -0.803 175.316 176.117 0.005 0.000 1.025 128 I CA -1.020 60.272 61.300 -0.013 0.000 1.086 128 I CB 1.759 39.745 38.000 -0.025 0.000 1.268 128 I HN 0.383 nan 8.210 nan 0.000 0.440 129 D N 3.745 124.143 120.400 -0.003 0.000 2.274 129 D HA 0.494 5.065 4.640 -0.115 0.000 0.239 129 D C -1.020 175.275 176.300 -0.009 0.000 1.104 129 D CA -0.140 53.863 54.000 0.005 0.000 0.840 129 D CB 1.788 42.591 40.800 0.004 0.000 1.100 129 D HN 0.400 nan 8.370 nan 0.000 0.477 130 V N 2.712 122.617 119.914 -0.015 0.000 2.487 130 V HA 0.745 4.796 4.120 -0.115 0.000 0.298 130 V C 0.110 176.142 176.094 -0.103 0.000 1.028 130 V CA -0.950 61.316 62.300 -0.056 0.000 0.860 130 V CB 1.435 33.216 31.823 -0.069 0.000 0.991 130 V HN 0.720 nan 8.190 nan 0.000 0.427 131 A N 4.780 127.536 122.820 -0.107 0.000 2.324 131 A HA 0.920 5.171 4.320 -0.115 0.000 0.330 131 A C -1.124 176.346 177.584 -0.191 0.000 1.165 131 A CA -0.523 51.442 52.037 -0.121 0.000 0.813 131 A CB 1.356 20.316 19.000 -0.067 0.000 1.197 131 A HN 0.878 nan 8.150 nan 0.000 0.484 132 L N 2.169 123.262 121.223 -0.217 0.000 2.362 132 L HA 0.692 4.963 4.340 -0.115 0.000 0.275 132 L C -0.375 176.405 176.870 -0.149 0.000 0.998 132 L CA -0.174 54.514 54.840 -0.254 0.000 0.820 132 L CB 1.468 43.304 42.059 -0.371 0.000 1.270 132 L HN 0.759 nan 8.230 nan 0.000 0.415 133 R N 4.109 124.533 120.500 -0.127 0.000 2.599 133 R HA 0.804 5.075 4.340 -0.115 0.000 0.295 133 R C -1.582 174.663 176.300 -0.091 0.000 0.963 133 R CA -0.993 55.052 56.100 -0.093 0.000 0.883 133 R CB 2.416 32.673 30.300 -0.072 0.000 1.171 133 R HN 0.468 nan 8.270 nan 0.000 0.450 134 V N 2.599 122.469 119.914 -0.074 0.000 2.483 134 V HA 0.129 4.180 4.120 -0.115 0.000 0.297 134 V C -0.401 175.670 176.094 -0.037 0.000 1.027 134 V CA -0.757 61.507 62.300 -0.059 0.000 0.855 134 V CB 1.677 33.470 31.823 -0.051 0.000 0.995 134 V HN 0.815 nan 8.190 nan 0.000 0.424 135 D N 4.235 124.621 120.400 -0.023 0.000 2.701 135 D HA -0.197 4.374 4.640 -0.115 0.000 0.235 135 D C 1.333 177.623 176.300 -0.017 0.000 1.155 135 D CA 1.986 55.980 54.000 -0.011 0.000 0.649 135 D CB -1.001 39.801 40.800 0.002 0.000 1.050 135 D HN 1.460 nan 8.370 nan 0.000 0.425 136 G N -2.307 106.477 108.800 -0.026 0.000 2.195 136 G HA2 -0.241 3.650 3.960 -0.115 0.000 0.246 136 G HA3 -0.241 3.650 3.960 -0.115 0.000 0.246 136 G C 0.380 175.263 174.900 -0.028 0.000 0.984 136 G CA 0.589 45.674 45.100 -0.024 0.000 0.633 136 G HN 1.247 nan 8.290 nan 0.000 0.525 137 V N -1.341 118.552 119.914 -0.034 0.000 2.435 137 V HA 0.784 4.835 4.120 -0.115 0.000 0.290 137 V C 0.238 176.302 176.094 -0.049 0.000 1.030 137 V CA -0.737 61.540 62.300 -0.037 0.000 0.881 137 V CB 1.885 33.687 31.823 -0.035 0.000 0.983 137 V HN 0.410 nan 8.190 nan 0.000 0.445 138 E N 3.108 123.281 120.200 -0.046 0.000 2.265 138 E HA 0.244 4.524 4.350 -0.115 0.000 0.272 138 E C 0.668 177.232 176.600 -0.060 0.000 1.067 138 E CA 0.167 56.535 56.400 -0.054 0.000 0.900 138 E CB 1.600 31.274 29.700 -0.042 0.000 1.017 138 E HN 0.981 nan 8.360 nan 0.000 0.431 139 V N 0.833 120.699 119.914 -0.080 0.000 3.661 139 V HA 0.344 4.395 4.120 -0.115 0.000 0.271 139 V C 0.050 176.101 176.094 -0.073 0.000 1.315 139 V CA 0.126 62.365 62.300 -0.103 0.000 1.072 139 V CB 0.637 32.358 31.823 -0.169 0.000 0.830 139 V HN 0.545 nan 8.190 nan 0.000 0.443 140 D N -0.241 120.132 120.400 -0.044 0.000 2.663 140 D HA 0.489 5.060 4.640 -0.115 0.000 0.233 140 D C -1.332 174.955 176.300 -0.022 0.000 1.240 140 D CA -0.395 53.613 54.000 0.012 0.000 0.774 140 D CB 2.625 43.492 40.800 0.112 0.000 1.443 140 D HN 0.222 nan 8.370 nan 0.000 0.441 141 R N 1.627 122.133 120.500 0.010 0.000 2.538 141 R HA 0.758 5.029 4.340 -0.115 0.000 0.292 141 R C -1.071 175.247 176.300 0.031 0.000 1.008 141 R CA -0.755 55.342 56.100 -0.004 0.000 0.896 141 R CB 1.988 32.288 30.300 0.001 0.000 1.187 141 R HN 0.481 nan 8.270 nan 0.000 0.440 142 I N 1.875 122.460 120.570 0.026 0.000 2.722 142 I HA 0.369 4.470 4.170 -0.115 0.000 0.292 142 I C -0.977 175.177 176.117 0.062 0.000 1.267 142 I CA -0.752 60.586 61.300 0.064 0.000 1.036 142 I CB 1.963 40.026 38.000 0.105 0.000 1.281 142 I HN 0.497 nan 8.210 nan 0.000 0.423 143 R N 5.863 126.415 120.500 0.087 0.000 2.308 143 R HA 0.654 4.925 4.340 -0.115 0.000 0.305 143 R C -0.943 175.414 176.300 0.095 0.000 1.053 143 R CA -0.377 55.782 56.100 0.099 0.000 0.957 143 R CB 1.099 31.492 30.300 0.154 0.000 1.022 143 R HN 0.761 nan 8.270 nan 0.000 0.461 144 C N -0.758 118.574 119.300 0.054 0.000 3.306 144 C HA 0.322 4.713 4.460 -0.115 0.000 0.335 144 C C 0.619 175.606 174.990 -0.004 0.000 1.382 144 C CA -0.947 58.079 59.018 0.013 0.000 1.254 144 C CB 1.321 29.064 27.740 0.006 0.000 1.555 144 C HN 0.684 nan 8.230 nan 0.000 0.463 145 D N 0.504 120.884 120.400 -0.032 0.000 2.224 145 D HA 0.398 4.968 4.640 -0.115 0.000 0.205 145 D C 1.017 177.311 176.300 -0.010 0.000 0.965 145 D CA 2.466 56.452 54.000 -0.024 0.000 0.852 145 D CB 0.140 40.924 40.800 -0.027 0.000 0.947 145 D HN 1.194 nan 8.370 nan 0.000 0.494 146 G N -1.436 107.352 108.800 -0.019 0.000 2.342 146 G HA2 0.400 4.291 3.960 -0.115 0.000 0.297 146 G HA3 0.400 4.291 3.960 -0.115 0.000 0.297 146 G C -1.996 172.915 174.900 0.018 0.000 1.313 146 G CA -0.928 44.177 45.100 0.007 0.000 0.830 146 G HN -0.003 nan 8.290 nan 0.000 0.506 147 F N -0.122 119.755 119.950 -0.122 0.000 2.596 147 F HA 0.754 5.216 4.527 -0.108 0.000 0.311 147 F C -0.784 174.934 175.800 -0.137 0.000 1.116 147 F CA -0.853 57.072 58.000 -0.126 0.000 0.957 147 F CB 1.857 40.820 39.000 -0.061 0.000 1.250 147 F HN 0.400 nan 8.300 nan 0.000 0.444 148 I N 5.960 126.237 120.570 -0.488 0.000 2.404 148 I HA 0.450 4.550 4.170 -0.115 0.000 0.293 148 I C -1.027 175.028 176.117 -0.104 0.000 0.992 148 I CA -1.019 60.117 61.300 -0.273 0.000 1.149 148 I CB 1.823 39.593 38.000 -0.382 0.000 1.315 148 I HN 0.226 nan 8.210 nan 0.000 0.446 149 V N 6.245 126.189 119.914 0.050 0.000 2.293 149 V HA 0.609 4.660 4.120 -0.115 0.000 0.275 149 V C 0.311 176.501 176.094 0.159 0.000 1.021 149 V CA -0.408 61.952 62.300 0.100 0.000 0.815 149 V CB 0.939 32.782 31.823 0.033 0.000 1.025 149 V HN 0.816 nan 8.190 nan 0.000 0.448 150 A N 3.703 126.636 122.820 0.188 0.000 2.320 150 A HA 0.897 5.148 4.320 -0.115 0.000 0.334 150 A C 0.462 178.190 177.584 0.241 0.000 1.147 150 A CA -0.279 51.865 52.037 0.179 0.000 0.820 150 A CB 1.360 20.422 19.000 0.104 0.000 1.218 150 A HN 0.791 nan 8.150 nan 0.000 0.482 151 T N -0.865 113.772 114.554 0.137 0.000 2.824 151 T HA 0.267 4.547 4.350 -0.115 0.000 0.277 151 T C 1.252 175.961 174.700 0.015 0.000 0.975 151 T CA 0.181 62.301 62.100 0.033 0.000 0.966 151 T CB 0.746 69.612 68.868 -0.005 0.000 1.054 151 T HN 0.750 nan 8.240 nan 0.000 0.533 152 Q N 0.445 120.233 119.800 -0.021 0.000 2.181 152 Q HA -0.147 4.123 4.340 -0.115 0.000 0.205 152 Q C 1.880 177.829 176.000 -0.085 0.000 0.980 152 Q CA 1.393 57.178 55.803 -0.029 0.000 0.862 152 Q CB -0.576 28.149 28.738 -0.021 0.000 0.905 152 Q HN 0.707 nan 8.270 nan 0.000 0.429 153 I N 1.639 122.135 120.570 -0.123 0.000 2.315 153 I HA -0.101 4.000 4.170 -0.115 0.000 0.248 153 I C 2.355 178.393 176.117 -0.132 0.000 1.117 153 I CA 1.454 62.628 61.300 -0.209 0.000 1.404 153 I CB -1.592 36.251 38.000 -0.262 0.000 1.071 153 I HN 0.353 nan 8.210 nan 0.000 0.419 154 G N 0.435 109.205 108.800 -0.050 0.000 2.776 154 G HA2 -0.139 3.752 3.960 -0.115 0.000 0.209 154 G HA3 -0.139 3.752 3.960 -0.115 0.000 0.209 154 G C 1.665 176.578 174.900 0.021 0.000 1.145 154 G CA 0.836 45.934 45.100 -0.003 0.000 0.791 154 G HN 0.530 nan 8.290 nan 0.000 0.530 155 S N 0.553 116.258 115.700 0.007 0.000 2.442 155 S HA -0.124 4.277 4.470 -0.115 0.000 0.236 155 S C 2.011 176.677 174.600 0.110 0.000 1.007 155 S CA 1.700 59.933 58.200 0.055 0.000 0.965 155 S CB -0.524 62.697 63.200 0.035 0.000 0.773 155 S HN 0.379 nan 8.310 nan 0.000 0.504 156 T N -2.320 112.234 114.554 -0.000 0.000 3.163 156 T HA 0.571 4.851 4.350 -0.115 0.000 0.252 156 T C 0.949 175.546 174.700 -0.172 0.000 1.056 156 T CA 0.014 62.042 62.100 -0.121 0.000 0.947 156 T CB 0.423 69.125 68.868 -0.276 0.000 1.016 156 T HN 0.426 nan 8.240 nan 0.000 0.554 157 G N 0.010 108.808 108.800 -0.004 0.000 3.410 157 G HA2 0.304 4.194 3.960 -0.115 0.000 0.189 157 G HA3 0.304 4.194 3.960 -0.115 0.000 0.189 157 G C 0.348 175.343 174.900 0.158 0.000 1.404 157 G CA -0.473 44.637 45.100 0.015 0.000 0.898 157 G HN 0.063 nan 8.290 nan 0.000 0.650 158 Y N 1.681 121.995 120.300 0.023 0.000 2.151 158 Y HA -0.135 4.343 4.550 -0.120 0.000 0.284 158 Y C 3.106 179.030 175.900 0.040 0.000 1.166 158 Y CA 1.447 59.563 58.100 0.028 0.000 1.163 158 Y CB -0.811 37.652 38.460 0.005 0.000 0.974 158 Y HN 0.280 nan 8.280 nan 0.000 0.511 159 A N -0.518 122.418 122.820 0.194 0.000 1.908 159 A HA -0.266 3.985 4.320 -0.115 0.000 0.218 159 A C 2.267 179.931 177.584 0.134 0.000 1.181 159 A CA 1.642 53.727 52.037 0.080 0.000 0.627 159 A CB -1.567 17.466 19.000 0.055 0.000 0.818 159 A HN 0.512 nan 8.150 nan 0.000 0.445 160 F N 1.402 121.371 119.950 0.032 0.000 2.095 160 F HA -0.210 4.273 4.527 -0.073 0.000 0.298 160 F C 2.600 178.424 175.800 0.039 0.000 1.104 160 F CA 2.112 60.124 58.000 0.020 0.000 1.232 160 F CB -0.360 38.638 39.000 -0.004 0.000 0.987 160 F HN 0.207 nan 8.300 nan 0.000 0.475 161 S N 0.181 116.086 115.700 0.342 0.000 2.382 161 S HA -0.148 4.253 4.470 -0.115 0.000 0.228 161 S C 2.079 176.746 174.600 0.112 0.000 1.027 161 S CA 0.973 59.310 58.200 0.228 0.000 0.991 161 S CB -0.756 62.590 63.200 0.243 0.000 0.823 161 S HN 0.511 nan 8.310 nan 0.000 0.469 162 A N 0.226 123.101 122.820 0.091 0.000 2.235 162 A HA 0.458 4.709 4.320 -0.115 0.000 0.208 162 A C 1.568 179.174 177.584 0.036 0.000 1.172 162 A CA 0.881 52.914 52.037 -0.006 0.000 0.786 162 A CB -0.638 18.282 19.000 -0.132 0.000 0.804 162 A HN 0.914 nan 8.150 nan 0.000 0.479 163 G N -2.164 106.644 108.800 0.014 0.000 2.138 163 G HA2 0.052 3.943 3.960 -0.115 0.000 0.193 163 G HA3 0.052 3.943 3.960 -0.115 0.000 0.193 163 G C 0.588 175.473 174.900 -0.024 0.000 0.998 163 G CA 0.067 45.173 45.100 0.010 0.000 0.668 163 G HN 1.259 nan 8.290 nan 0.000 0.516 164 G N 0.149 108.925 108.800 -0.041 0.000 2.599 164 G HA2 0.677 4.568 3.960 -0.115 0.000 0.264 164 G HA3 0.677 4.568 3.960 -0.115 0.000 0.264 164 G C -1.385 173.474 174.900 -0.068 0.000 1.200 164 G CA -0.452 44.633 45.100 -0.026 0.000 0.896 164 G HN 0.282 nan 8.290 nan 0.000 0.536 165 P HA 0.259 nan 4.420 nan 0.000 0.276 165 P C -0.459 176.863 177.300 0.037 0.000 1.244 165 P CA -0.420 62.672 63.100 -0.013 0.000 0.801 165 P CB 1.447 33.151 31.700 0.008 0.000 1.006 166 V N 2.481 122.428 119.914 0.055 0.000 2.432 166 V HA 0.134 4.185 4.120 -0.115 0.000 0.271 166 V C 0.487 176.599 176.094 0.031 0.000 1.046 166 V CA -0.228 62.114 62.300 0.069 0.000 0.945 166 V CB 1.137 33.006 31.823 0.076 0.000 0.992 166 V HN 0.250 nan 8.190 nan 0.000 0.471 167 V N 5.189 125.108 119.914 0.008 0.000 2.459 167 V HA 0.361 4.412 4.120 -0.115 0.000 0.295 167 V C 0.186 176.264 176.094 -0.028 0.000 1.029 167 V CA -0.944 61.367 62.300 0.019 0.000 0.874 167 V CB 1.845 33.687 31.823 0.032 0.000 0.985 167 V HN 1.048 nan 8.190 nan 0.000 0.438 168 E N 6.838 127.059 120.200 0.036 0.000 2.415 168 E HA 0.144 4.425 4.350 -0.115 0.000 0.262 168 E C -1.892 174.700 176.600 -0.015 0.000 1.038 168 E CA -1.143 55.286 56.400 0.049 0.000 0.921 168 E CB 0.577 30.490 29.700 0.355 0.000 0.950 168 E HN 0.412 nan 8.360 nan 0.000 0.438 169 P HA -0.150 nan 4.420 nan 0.000 0.225 169 P C -0.012 177.159 177.300 -0.215 0.000 1.148 169 P CA 1.281 64.169 63.100 -0.353 0.000 0.779 169 P CB -0.080 31.211 31.700 -0.681 0.000 0.780 170 Y N -1.332 119.095 120.300 0.213 0.000 2.485 170 Y HA 0.280 4.761 4.550 -0.114 0.000 0.260 170 Y C 0.956 176.921 175.900 0.108 0.000 1.173 170 Y CA -0.736 57.471 58.100 0.179 0.000 1.252 170 Y CB 0.296 38.831 38.460 0.125 0.000 1.123 170 Y HN -0.161 nan 8.280 nan 0.000 0.524 171 L N 1.968 123.303 121.223 0.187 0.000 2.272 171 L HA 0.317 4.588 4.340 -0.115 0.000 0.284 171 L C -0.179 176.738 176.870 0.078 0.000 1.045 171 L CA -0.539 54.375 54.840 0.124 0.000 0.842 171 L CB 0.356 42.485 42.059 0.115 0.000 1.224 171 L HN 0.029 nan 8.230 nan 0.000 0.430 172 E N 5.053 125.290 120.200 0.061 0.000 2.299 172 E HA 0.365 4.645 4.350 -0.115 0.000 0.272 172 E C -0.538 176.045 176.600 -0.027 0.000 1.043 172 E CA 0.047 56.452 56.400 0.008 0.000 0.895 172 E CB 0.562 30.258 29.700 -0.006 0.000 1.011 172 E HN 0.783 nan 8.360 nan 0.000 0.432 173 C N 1.337 120.593 119.300 -0.073 0.000 3.275 173 C HA 0.536 4.927 4.460 -0.115 0.000 0.340 173 C C -0.899 174.013 174.990 -0.131 0.000 1.366 173 C CA -1.274 57.703 59.018 -0.068 0.000 1.227 173 C CB 0.324 28.088 27.740 0.041 0.000 1.512 173 C HN 0.624 nan 8.230 nan 0.000 0.461 174 F N 1.017 121.010 119.950 0.073 0.000 2.399 174 F HA 0.711 5.167 4.527 -0.118 0.000 0.334 174 F C 0.203 176.055 175.800 0.086 0.000 1.097 174 F CA -0.555 57.492 58.000 0.078 0.000 1.076 174 F CB 1.309 40.361 39.000 0.088 0.000 1.162 174 F HN 0.340 nan 8.300 nan 0.000 0.495 175 I N 4.217 124.962 120.570 0.292 0.000 2.362 175 I HA 0.273 4.374 4.170 -0.115 0.000 0.289 175 I C -0.754 175.459 176.117 0.161 0.000 0.994 175 I CA -0.277 61.135 61.300 0.187 0.000 1.158 175 I CB 1.232 39.299 38.000 0.111 0.000 1.315 175 I HN 0.313 nan 8.210 nan 0.000 0.451 176 L N 7.562 128.892 121.223 0.178 0.000 2.280 176 L HA 0.673 4.944 4.340 -0.115 0.000 0.287 176 L C -0.506 176.342 176.870 -0.037 0.000 1.023 176 L CA -0.339 54.619 54.840 0.197 0.000 0.819 176 L CB 1.187 43.511 42.059 0.441 0.000 1.212 176 L HN 0.536 nan 8.230 nan 0.000 0.420 177 I N 5.555 125.774 120.570 -0.585 0.000 2.692 177 I HA 0.502 4.603 4.170 -0.115 0.000 0.293 177 I C -2.583 172.800 176.117 -1.222 0.000 1.200 177 I CA -1.833 59.085 61.300 -0.636 0.000 1.036 177 I CB 3.609 41.451 38.000 -0.264 0.000 1.258 177 I HN 0.319 nan 8.210 nan 0.000 0.421 178 P HA 0.329 nan 4.420 nan 0.000 0.278 178 P C -0.983 175.945 177.300 -0.620 0.000 1.238 178 P CA -0.144 62.543 63.100 -0.689 0.000 0.794 178 P CB 1.216 32.687 31.700 -0.381 0.000 0.955 179 I N 1.576 121.889 120.570 -0.428 0.000 2.315 179 I HA 0.340 4.441 4.170 -0.115 0.000 0.291 179 I C 0.712 176.675 176.117 -0.257 0.000 1.006 179 I CA -0.524 60.582 61.300 -0.324 0.000 1.265 179 I CB 0.499 38.349 38.000 -0.249 0.000 1.387 179 I HN 0.508 nan 8.210 nan 0.000 0.475 180 A N 6.584 129.247 122.820 -0.262 0.000 2.362 180 A HA -0.124 4.126 4.320 -0.115 0.000 0.290 180 A C -2.296 175.184 177.584 -0.173 0.000 1.441 180 A CA -0.478 51.454 52.037 -0.175 0.000 0.743 180 A CB -1.783 17.171 19.000 -0.076 0.000 1.125 180 A HN 0.500 nan 8.150 nan 0.000 0.378 181 P HA 0.310 nan 4.420 nan 0.000 0.276 181 P C -0.348 176.964 177.300 0.020 0.000 1.235 181 P CA -0.095 62.870 63.100 -0.225 0.000 0.772 181 P CB 0.499 31.869 31.700 -0.550 0.000 0.871 182 F N 5.579 125.497 119.950 -0.053 0.000 2.605 182 F HA 0.384 4.838 4.527 -0.121 0.000 0.352 182 F C 0.484 176.320 175.800 0.061 0.000 1.236 182 F CA -0.502 57.505 58.000 0.013 0.000 1.267 182 F CB -0.452 38.555 39.000 0.012 0.000 1.632 182 F HN 0.298 nan 8.300 nan 0.000 0.639 183 R N 2.904 123.394 120.500 -0.018 0.000 2.629 183 R HA 0.178 4.448 4.340 -0.115 0.000 0.266 183 R C -0.084 176.302 176.300 0.142 0.000 1.051 183 R CA -0.656 55.441 56.100 -0.006 0.000 0.895 183 R CB 0.693 31.047 30.300 0.090 0.000 1.246 183 R HN 0.294 nan 8.270 nan 0.000 0.459 184 F N 1.293 121.226 119.950 -0.027 0.000 2.102 184 F HA 0.222 4.700 4.527 -0.082 0.000 0.298 184 F C 0.760 176.597 175.800 0.062 0.000 1.105 184 F CA 1.970 59.977 58.000 0.011 0.000 1.239 184 F CB 0.125 39.108 39.000 -0.027 0.000 0.991 184 F HN 0.496 nan 8.300 nan 0.000 0.474 185 G N -0.515 108.313 108.800 0.046 0.000 2.452 185 G HA2 0.479 4.370 3.960 -0.115 0.000 0.324 185 G HA3 0.479 4.370 3.960 -0.115 0.000 0.324 185 G C -1.765 173.222 174.900 0.145 0.000 1.214 185 G CA -0.324 44.738 45.100 -0.064 0.000 0.947 185 G HN 0.372 nan 8.290 nan 0.000 0.478 186 W N 0.917 122.163 121.300 -0.089 0.000 3.146 186 W HA 0.738 5.345 4.660 -0.089 0.000 0.319 186 W C -1.823 174.608 176.519 -0.146 0.000 1.258 186 W CA -1.160 56.140 57.345 -0.076 0.000 1.189 186 W CB 1.333 30.762 29.460 -0.052 0.000 1.412 186 W HN 0.306 nan 8.180 nan 0.000 0.567 187 K N 1.643 121.987 120.400 -0.094 0.000 2.502 187 K HA 0.492 4.742 4.320 -0.115 0.000 0.257 187 K C -2.685 173.709 176.600 -0.344 0.000 0.938 187 K CA -1.996 54.059 56.287 -0.387 0.000 0.819 187 K CB 2.536 34.819 32.500 -0.362 0.000 1.333 187 K HN 0.105 nan 8.250 nan 0.000 0.434 188 P HA 0.182 nan 4.420 nan 0.000 0.271 188 P C -1.031 176.078 177.300 -0.319 0.000 1.218 188 P CA 0.101 63.097 63.100 -0.173 0.000 0.780 188 P CB 0.194 31.871 31.700 -0.037 0.000 0.901 189 Y N 0.163 120.541 120.300 0.130 0.000 2.364 189 Y HA 0.459 4.951 4.550 -0.096 0.000 0.340 189 Y C 0.062 176.032 175.900 0.116 0.000 0.975 189 Y CA -1.206 56.964 58.100 0.116 0.000 1.089 189 Y CB 1.693 40.233 38.460 0.134 0.000 1.192 189 Y HN -0.011 nan 8.280 nan 0.000 0.454 190 V N 5.252 125.320 119.914 0.256 0.000 2.357 190 V HA 0.557 4.607 4.120 -0.115 0.000 0.284 190 V C -0.313 175.896 176.094 0.191 0.000 1.018 190 V CA -0.717 61.701 62.300 0.196 0.000 0.841 190 V CB 1.083 32.988 31.823 0.135 0.000 0.991 190 V HN 0.615 nan 8.190 nan 0.000 0.437 191 V N 1.813 121.857 119.914 0.217 0.000 3.074 191 V HA 0.757 4.808 4.120 -0.115 0.000 0.314 191 V C 0.158 176.371 176.094 0.198 0.000 1.117 191 V CA -0.809 61.608 62.300 0.195 0.000 1.014 191 V CB 2.047 33.988 31.823 0.197 0.000 1.057 191 V HN 0.715 nan 8.190 nan 0.000 0.438 192 S N 1.659 117.450 115.700 0.153 0.000 2.552 192 S HA 0.140 4.541 4.470 -0.115 0.000 0.289 192 S C 0.797 175.485 174.600 0.147 0.000 1.304 192 S CA -0.006 58.260 58.200 0.110 0.000 1.063 192 S CB 0.070 63.321 63.200 0.086 0.000 0.848 192 S HN 0.906 nan 8.310 nan 0.000 0.499 193 M N 3.323 122.904 119.600 -0.032 0.000 2.659 193 M HA 0.039 4.450 4.480 -0.115 0.000 0.243 193 M C 0.988 177.291 176.300 0.006 0.000 1.111 193 M CA 0.612 55.759 55.300 -0.255 0.000 1.070 193 M CB -0.064 32.235 32.600 -0.502 0.000 1.525 193 M HN 0.680 nan 8.290 nan 0.000 0.517 194 E N 0.463 120.705 120.200 0.070 0.000 2.435 194 E HA 0.030 4.311 4.350 -0.115 0.000 0.195 194 E C 0.215 176.895 176.600 0.132 0.000 1.029 194 E CA 0.359 56.808 56.400 0.083 0.000 0.865 194 E CB 0.120 29.850 29.700 0.050 0.000 0.833 194 E HN 0.538 nan 8.360 nan 0.000 0.510 195 R N 1.208 121.827 120.500 0.199 0.000 2.531 195 R HA 0.260 4.530 4.340 -0.115 0.000 0.273 195 R C 0.480 176.882 176.300 0.170 0.000 1.070 195 R CA -0.309 55.888 56.100 0.161 0.000 1.112 195 R CB 0.982 31.368 30.300 0.144 0.000 1.049 195 R HN -0.157 nan 8.270 nan 0.000 0.508 196 K N 2.601 123.041 120.400 0.067 0.000 2.201 196 K HA 0.235 4.486 4.320 -0.115 0.000 0.278 196 K C -0.633 175.926 176.600 -0.068 0.000 1.027 196 K CA -0.450 55.846 56.287 0.015 0.000 0.909 196 K CB 0.679 33.184 32.500 0.009 0.000 1.062 196 K HN 0.338 nan 8.250 nan 0.000 0.465 197 I N 3.641 124.116 120.570 -0.159 0.000 2.412 197 I HA 0.300 4.400 4.170 -0.115 0.000 0.296 197 I C -0.283 175.742 176.117 -0.154 0.000 0.987 197 I CA -0.528 60.640 61.300 -0.220 0.000 1.180 197 I CB 1.507 39.246 38.000 -0.435 0.000 1.340 197 I HN 0.740 nan 8.210 nan 0.000 0.455 198 E N 4.571 124.692 120.200 -0.131 0.000 2.234 198 E HA 0.604 4.884 4.350 -0.115 0.000 0.266 198 E C -1.311 175.214 176.600 -0.124 0.000 0.877 198 E CA -0.656 55.678 56.400 -0.110 0.000 0.758 198 E CB 3.079 32.732 29.700 -0.078 0.000 1.170 198 E HN 0.259 nan 8.360 nan 0.000 0.415 199 V N 4.038 123.883 119.914 -0.114 0.000 2.495 199 V HA 0.460 4.511 4.120 -0.115 0.000 0.298 199 V C -0.649 175.442 176.094 -0.006 0.000 1.031 199 V CA -0.753 61.487 62.300 -0.100 0.000 0.871 199 V CB 1.371 33.147 31.823 -0.079 0.000 0.988 199 V HN 0.525 nan 8.190 nan 0.000 0.432 200 I N 3.911 124.487 120.570 0.011 0.000 2.418 200 I HA 0.867 4.968 4.170 -0.115 0.000 0.287 200 I C 0.051 176.216 176.117 0.079 0.000 1.008 200 I CA -0.160 61.187 61.300 0.078 0.000 1.104 200 I CB 1.909 39.920 38.000 0.019 0.000 1.264 200 I HN 0.775 nan 8.210 nan 0.000 0.438 201 A N 4.511 127.406 122.820 0.125 0.000 2.594 201 A HA 0.825 5.075 4.320 -0.115 0.000 0.296 201 A C -1.320 176.159 177.584 -0.175 0.000 1.061 201 A CA -0.791 51.237 52.037 -0.015 0.000 0.689 201 A CB 1.467 20.469 19.000 0.003 0.000 1.280 201 A HN 0.434 nan 8.150 nan 0.000 0.406 202 E N 1.438 121.542 120.200 -0.161 0.000 2.222 202 E HA 0.476 4.757 4.350 -0.115 0.000 0.272 202 E C -0.556 175.910 176.600 -0.223 0.000 0.982 202 E CA -0.657 55.626 56.400 -0.196 0.000 0.842 202 E CB 0.944 30.581 29.700 -0.104 0.000 1.144 202 E HN 0.606 nan 8.360 nan 0.000 0.397 203 K N -0.771 119.491 120.400 -0.231 0.000 3.096 203 K HA -0.177 4.074 4.320 -0.115 0.000 0.266 203 K C -0.400 176.078 176.600 -0.205 0.000 1.043 203 K CA 0.822 57.003 56.287 -0.178 0.000 0.758 203 K CB -1.713 30.723 32.500 -0.108 0.000 1.260 203 K HN 0.587 nan 8.250 nan 0.000 0.481 204 A N 0.504 123.108 122.820 -0.360 0.000 2.387 204 A HA 0.909 5.160 4.320 -0.115 0.000 0.298 204 A C -0.675 176.779 177.584 -0.216 0.000 1.165 204 A CA -0.799 51.051 52.037 -0.312 0.000 0.814 204 A CB 1.511 20.255 19.000 -0.426 0.000 1.357 204 A HN 0.313 nan 8.150 nan 0.000 0.443 205 I N -0.134 120.443 120.570 0.012 0.000 2.689 205 I HA 0.661 4.761 4.170 -0.115 0.000 0.299 205 I C -1.334 174.962 176.117 0.298 0.000 1.059 205 I CA -0.951 60.445 61.300 0.161 0.000 1.055 205 I CB 1.991 40.046 38.000 0.091 0.000 1.243 205 I HN 0.530 nan 8.210 nan 0.000 0.425 206 V N 7.689 127.795 119.914 0.319 0.000 2.513 206 V HA 0.676 4.727 4.120 -0.115 0.000 0.299 206 V C -1.115 175.052 176.094 0.120 0.000 1.035 206 V CA -0.228 62.189 62.300 0.196 0.000 0.889 206 V CB 1.905 33.751 31.823 0.037 0.000 0.988 206 V HN 0.518 nan 8.190 nan 0.000 0.440 207 V N 6.008 125.984 119.914 0.104 0.000 2.577 207 V HA 0.771 4.821 4.120 -0.115 0.000 0.303 207 V C 0.146 176.290 176.094 0.084 0.000 1.042 207 V CA -0.401 61.955 62.300 0.093 0.000 0.872 207 V CB 1.627 33.519 31.823 0.115 0.000 0.998 207 V HN 1.097 nan 8.190 nan 0.000 0.423 208 A N 2.553 125.413 122.820 0.065 0.000 2.249 208 A HA 0.666 4.917 4.320 -0.115 0.000 0.314 208 A C 0.350 177.971 177.584 0.061 0.000 1.290 208 A CA -0.274 51.801 52.037 0.062 0.000 0.893 208 A CB 0.029 19.058 19.000 0.047 0.000 1.165 208 A HN 0.957 nan 8.150 nan 0.000 0.530 209 D N 1.757 122.201 120.400 0.073 0.000 2.882 209 D HA -0.215 4.356 4.640 -0.115 0.000 0.229 209 D C 1.171 177.497 176.300 0.043 0.000 1.167 209 D CA 2.728 56.764 54.000 0.060 0.000 0.759 209 D CB -1.312 39.515 40.800 0.046 0.000 1.088 209 D HN 1.880 nan 8.370 nan 0.000 0.425 210 G N -1.386 107.447 108.800 0.056 0.000 2.168 210 G HA2 -0.403 3.487 3.960 -0.115 0.000 0.263 210 G HA3 -0.403 3.487 3.960 -0.115 0.000 0.263 210 G C 0.915 175.825 174.900 0.017 0.000 0.977 210 G CA 1.201 46.317 45.100 0.026 0.000 0.659 210 G HN 0.429 nan 8.290 nan 0.000 0.533 211 Q N -0.306 119.509 119.800 0.025 0.000 2.453 211 Q HA 0.299 4.569 4.340 -0.115 0.000 0.192 211 Q C 1.063 177.078 176.000 0.024 0.000 0.965 211 Q CA 0.315 56.128 55.803 0.017 0.000 0.836 211 Q CB -0.139 28.606 28.738 0.012 0.000 1.069 211 Q HN 0.443 nan 8.270 nan 0.000 0.594 212 K N 1.757 122.172 120.400 0.026 0.000 2.249 212 K HA 0.288 4.539 4.320 -0.115 0.000 0.280 212 K C -0.510 176.113 176.600 0.038 0.000 1.033 212 K CA -0.003 56.300 56.287 0.026 0.000 0.946 212 K CB 0.699 33.211 32.500 0.020 0.000 1.005 212 K HN 0.382 nan 8.250 nan 0.000 0.469 213 S N 1.069 116.794 115.700 0.041 0.000 2.556 213 S HA 0.634 5.035 4.470 -0.115 0.000 0.271 213 S C -1.407 173.228 174.600 0.059 0.000 1.135 213 S CA -0.903 57.331 58.200 0.057 0.000 0.858 213 S CB 1.984 65.221 63.200 0.062 0.000 1.114 213 S HN 0.334 nan 8.310 nan 0.000 0.468 214 V N 1.297 121.262 119.914 0.084 0.000 2.932 214 V HA 0.455 4.506 4.120 -0.115 0.000 0.307 214 V C -1.614 174.567 176.094 0.146 0.000 1.147 214 V CA -0.704 61.652 62.300 0.093 0.000 0.951 214 V CB 2.118 33.989 31.823 0.080 0.000 1.031 214 V HN 1.088 nan 8.190 nan 0.000 0.426 215 D N 4.773 125.240 120.400 0.112 0.000 2.414 215 D HA 0.414 4.985 4.640 -0.115 0.000 0.242 215 D C -0.466 175.953 176.300 0.198 0.000 1.129 215 D CA 0.890 54.952 54.000 0.104 0.000 0.885 215 D CB 0.795 41.616 40.800 0.036 0.000 1.198 215 D HN 0.520 nan 8.370 nan 0.000 0.437 216 F N -1.100 118.854 119.950 0.007 0.000 2.662 216 F HA 0.550 5.007 4.527 -0.117 0.000 0.312 216 F C -1.533 174.268 175.800 0.001 0.000 1.113 216 F CA -0.969 57.034 58.000 0.004 0.000 0.951 216 F CB 1.790 40.793 39.000 0.004 0.000 1.344 216 F HN 0.008 nan 8.300 nan 0.000 0.462 217 D N 0.963 121.351 120.400 -0.019 0.000 2.896 217 D HA 0.539 5.110 4.640 -0.115 0.000 0.241 217 D C 0.172 176.542 176.300 0.116 0.000 1.188 217 D CA 0.503 54.426 54.000 -0.128 0.000 0.879 217 D CB 2.024 42.777 40.800 -0.077 0.000 1.553 217 D HN 1.171 nan 8.370 nan 0.000 0.515 218 G N 2.859 111.718 108.800 0.099 0.000 2.709 218 G HA2 -0.186 3.705 3.960 -0.115 0.000 0.228 218 G HA3 -0.186 3.705 3.960 -0.115 0.000 0.228 218 G C -0.432 174.628 174.900 0.267 0.000 1.215 218 G CA -0.199 44.990 45.100 0.148 0.000 1.003 218 G HN 0.585 nan 8.290 nan 0.000 0.584 219 E N 0.471 120.781 120.200 0.183 0.000 2.195 219 E HA 0.669 4.949 4.350 -0.115 0.000 0.271 219 E C 0.046 176.628 176.600 -0.030 0.000 0.923 219 E CA -0.812 55.640 56.400 0.086 0.000 0.790 219 E CB 1.250 30.966 29.700 0.028 0.000 1.155 219 E HN 1.062 nan 8.360 nan 0.000 0.402 220 I N 0.091 120.566 120.570 -0.159 0.000 2.689 220 I HA 0.592 4.692 4.170 -0.115 0.000 0.299 220 I C -0.809 175.210 176.117 -0.163 0.000 1.059 220 I CA -0.728 60.417 61.300 -0.257 0.000 1.055 220 I CB 2.470 40.145 38.000 -0.543 0.000 1.243 220 I HN 0.273 nan 8.210 nan 0.000 0.425 221 T N 6.248 120.728 114.554 -0.124 0.000 2.824 221 T HA 0.665 4.946 4.350 -0.115 0.000 0.280 221 T C -0.261 174.390 174.700 -0.082 0.000 0.995 221 T CA -0.275 61.771 62.100 -0.090 0.000 1.009 221 T CB 1.340 70.176 68.868 -0.053 0.000 0.955 221 T HN 0.418 nan 8.240 nan 0.000 0.452 222 I N 3.315 123.833 120.570 -0.085 0.000 2.436 222 I HA 0.460 4.560 4.170 -0.115 0.000 0.289 222 I C -0.077 176.044 176.117 0.007 0.000 1.010 222 I CA -0.679 60.590 61.300 -0.051 0.000 1.098 222 I CB 1.654 39.590 38.000 -0.107 0.000 1.266 222 I HN 0.722 nan 8.210 nan 0.000 0.434 223 E N 5.363 125.634 120.200 0.119 0.000 2.413 223 E HA 0.375 4.655 4.350 -0.115 0.000 0.277 223 E C -1.275 175.467 176.600 0.238 0.000 0.958 223 E CA -1.243 55.282 56.400 0.209 0.000 0.779 223 E CB 2.038 31.808 29.700 0.117 0.000 1.278 223 E HN 0.364 nan 8.360 nan 0.000 0.456 224 K N 1.410 121.949 120.400 0.231 0.000 2.484 224 K HA 0.062 4.312 4.320 -0.115 0.000 0.280 224 K C -0.116 176.533 176.600 0.081 0.000 1.013 224 K CA 0.146 56.500 56.287 0.111 0.000 1.029 224 K CB 0.564 33.082 32.500 0.030 0.000 0.902 224 K HN 0.622 nan 8.250 nan 0.000 0.481 225 S N 2.741 118.488 115.700 0.078 0.000 2.730 225 S HA 0.223 4.624 4.470 -0.115 0.000 0.284 225 S C 0.414 175.006 174.600 -0.014 0.000 1.153 225 S CA -0.694 57.553 58.200 0.078 0.000 0.995 225 S CB 1.448 64.746 63.200 0.164 0.000 1.058 225 S HN 0.686 nan 8.310 nan 0.000 0.552 226 E N -0.234 119.885 120.200 -0.135 0.000 2.465 226 E HA 0.259 4.540 4.350 -0.115 0.000 0.191 226 E C -1.052 175.159 176.600 -0.648 0.000 1.053 226 E CA 0.130 56.276 56.400 -0.425 0.000 0.869 226 E CB -0.171 29.166 29.700 -0.604 0.000 0.977 226 E HN 0.635 nan 8.360 nan 0.000 0.483 227 F N 2.032 121.985 119.950 0.006 0.000 2.564 227 F HA 0.290 4.748 4.527 -0.116 0.000 0.361 227 F C -2.031 173.768 175.800 -0.001 0.000 1.161 227 F CA -2.262 55.737 58.000 -0.002 0.000 1.198 227 F CB 1.398 40.397 39.000 -0.002 0.000 1.424 227 F HN -0.182 nan 8.300 nan 0.000 0.517 228 P HA 0.197 nan 4.420 nan 0.000 0.274 228 P C -0.430 176.905 177.300 0.057 0.000 1.246 228 P CA -0.327 62.819 63.100 0.076 0.000 0.795 228 P CB 1.072 32.787 31.700 0.026 0.000 1.006 229 A N 1.600 124.459 122.820 0.064 0.000 2.450 229 A HA 0.395 4.645 4.320 -0.115 0.000 0.255 229 A C -0.091 177.402 177.584 -0.152 0.000 1.096 229 A CA -0.194 51.803 52.037 -0.068 0.000 0.778 229 A CB -0.275 18.750 19.000 0.042 0.000 1.031 229 A HN 0.346 nan 8.150 nan 0.000 0.494 230 V N 3.173 122.860 119.914 -0.378 0.000 2.448 230 V HA 0.568 4.619 4.120 -0.115 0.000 0.295 230 V C -0.739 175.029 176.094 -0.544 0.000 1.025 230 V CA -0.152 61.966 62.300 -0.303 0.000 0.859 230 V CB 0.761 32.468 31.823 -0.194 0.000 0.988 230 V HN 0.741 nan 8.190 nan 0.000 0.431 231 F N 2.571 122.542 119.950 0.036 0.000 2.593 231 F HA 0.641 5.099 4.527 -0.115 0.000 0.320 231 F C 0.043 175.839 175.800 -0.007 0.000 1.060 231 F CA -0.877 57.180 58.000 0.094 0.000 0.940 231 F CB 1.541 40.733 39.000 0.320 0.000 1.268 231 F HN 0.290 nan 8.300 nan 0.000 0.475 232 F N 1.316 121.449 119.950 0.307 0.000 2.553 232 F HA 0.130 4.588 4.527 -0.116 0.000 0.356 232 F C 0.799 176.834 175.800 0.391 0.000 1.142 232 F CA -0.214 57.890 58.000 0.174 0.000 1.322 232 F CB 0.473 39.476 39.000 0.005 0.000 1.126 232 F HN 0.297 nan 8.300 nan 0.000 0.599 233 K N 2.312 122.962 120.400 0.416 0.000 2.447 233 K HA -0.038 4.212 4.320 -0.115 0.000 0.281 233 K C -0.428 176.372 176.600 0.333 0.000 1.031 233 K CA -0.169 56.309 56.287 0.318 0.000 1.019 233 K CB 0.182 32.806 32.500 0.206 0.000 0.918 233 K HN 0.507 nan 8.250 nan 0.000 0.476 234 N N 3.713 122.559 118.700 0.244 0.000 2.558 234 N HA -0.014 4.657 4.740 -0.115 0.000 0.242 234 N C 0.339 175.934 175.510 0.142 0.000 0.979 234 N CA -0.162 52.963 53.050 0.125 0.000 0.931 234 N CB 1.306 39.724 38.487 -0.115 0.000 1.122 234 N HN 0.779 nan 8.380 nan 0.000 0.508 235 E N 2.802 123.080 120.200 0.129 0.000 2.209 235 E HA -0.139 4.142 4.350 -0.115 0.000 0.196 235 E C -0.040 176.631 176.600 0.119 0.000 0.993 235 E CA 1.126 57.593 56.400 0.112 0.000 0.819 235 E CB 0.303 30.056 29.700 0.089 0.000 0.745 235 E HN 0.507 nan 8.360 nan 0.000 0.477 236 K N 0.085 120.546 120.400 0.102 0.000 2.440 236 K HA 0.137 4.388 4.320 -0.115 0.000 0.206 236 K C 1.573 178.231 176.600 0.097 0.000 1.025 236 K CA -0.342 56.006 56.287 0.101 0.000 1.135 236 K CB 0.457 32.993 32.500 0.060 0.000 0.856 236 K HN -0.007 nan 8.250 nan 0.000 0.502 237 R N 0.626 121.201 120.500 0.125 0.000 2.073 237 R HA -0.142 4.129 4.340 -0.115 0.000 0.234 237 R C 1.832 178.186 176.300 0.089 0.000 1.134 237 R CA 1.513 57.649 56.100 0.060 0.000 0.952 237 R CB -0.164 30.197 30.300 0.101 0.000 0.850 237 R HN 0.223 nan 8.270 nan 0.000 0.433 238 F N 1.383 121.411 119.950 0.129 0.000 2.146 238 F HA -0.125 4.333 4.527 -0.114 0.000 0.298 238 F C 2.599 178.490 175.800 0.151 0.000 1.096 238 F CA 1.428 59.508 58.000 0.134 0.000 1.275 238 F CB -0.212 38.941 39.000 0.255 0.000 1.008 238 F HN -0.100 nan 8.300 nan 0.000 0.480 239 R N 0.537 121.201 120.500 0.273 0.000 2.081 239 R HA -0.164 4.107 4.340 -0.115 0.000 0.235 239 R C 1.618 177.971 176.300 0.087 0.000 1.131 239 R CA 1.754 57.977 56.100 0.205 0.000 0.960 239 R CB -0.608 29.808 30.300 0.194 0.000 0.856 239 R HN 0.291 nan 8.270 nan 0.000 0.436 240 N N 1.126 119.828 118.700 0.004 0.000 2.409 240 N HA -0.125 4.546 4.740 -0.115 0.000 0.179 240 N C 1.597 177.016 175.510 -0.152 0.000 1.032 240 N CA 0.387 53.404 53.050 -0.055 0.000 0.898 240 N CB -0.257 38.184 38.487 -0.077 0.000 0.971 240 N HN 0.159 nan 8.380 nan 0.000 0.441 241 L N 0.135 121.175 121.223 -0.304 0.000 2.013 241 L HA -0.108 4.162 4.340 -0.115 0.000 0.212 241 L C 1.602 178.174 176.870 -0.497 0.000 1.073 241 L CA 1.679 56.206 54.840 -0.521 0.000 0.753 241 L CB -0.692 40.843 42.059 -0.874 0.000 0.890 241 L HN -0.008 nan 8.230 nan 0.000 0.432 242 F N -0.451 119.378 119.950 -0.202 0.000 2.206 242 F HA 0.015 4.470 4.527 -0.120 0.000 0.298 242 F C 2.437 178.179 175.800 -0.097 0.000 1.090 242 F CA 1.163 59.075 58.000 -0.147 0.000 1.323 242 F CB -1.248 37.657 39.000 -0.158 0.000 1.028 242 F HN 0.180 nan 8.300 nan 0.000 0.492 243 G N -0.100 108.737 108.800 0.061 0.000 2.403 243 G HA2 -0.169 3.722 3.960 -0.115 0.000 0.216 243 G HA3 -0.169 3.722 3.960 -0.115 0.000 0.216 243 G C 1.670 176.547 174.900 -0.039 0.000 1.154 243 G CA 0.412 45.521 45.100 0.015 0.000 0.784 243 G HN 0.227 nan 8.290 nan 0.000 0.538 244 K N -0.029 120.316 120.400 -0.091 0.000 2.057 244 K HA 0.003 4.254 4.320 -0.115 0.000 0.207 244 K C 2.560 179.070 176.600 -0.151 0.000 1.049 244 K CA 0.911 57.120 56.287 -0.131 0.000 0.931 244 K CB -0.282 32.111 32.500 -0.177 0.000 0.714 244 K HN 0.174 nan 8.250 nan 0.000 0.440 245 V N 1.441 121.259 119.914 -0.161 0.000 2.343 245 V HA -0.252 3.798 4.120 -0.115 0.000 0.247 245 V C 2.156 178.223 176.094 -0.046 0.000 1.051 245 V CA 1.684 63.890 62.300 -0.156 0.000 1.036 245 V CB -0.422 31.351 31.823 -0.084 0.000 0.654 245 V HN 0.284 nan 8.190 nan 0.000 0.451 246 R N 0.397 120.898 120.500 0.002 0.000 2.189 246 R HA -0.091 4.180 4.340 -0.115 0.000 0.223 246 R C 2.277 178.583 176.300 0.009 0.000 1.092 246 R CA 1.441 57.562 56.100 0.035 0.000 0.989 246 R CB -0.294 30.030 30.300 0.039 0.000 0.876 246 R HN 0.672 nan 8.270 nan 0.000 0.457 247 S N -0.072 115.610 115.700 -0.030 0.000 2.575 247 S HA 0.122 4.523 4.470 -0.115 0.000 0.215 247 S C 0.796 175.360 174.600 -0.060 0.000 0.966 247 S CA -0.331 57.845 58.200 -0.039 0.000 0.911 247 S CB -0.045 63.126 63.200 -0.049 0.000 0.780 247 S HN 0.081 nan 8.310 nan 0.000 0.514 248 I N 2.591 123.106 120.570 -0.091 0.000 2.668 248 I HA 0.434 4.534 4.170 -0.115 0.000 0.285 248 I C 1.047 177.136 176.117 -0.047 0.000 1.168 248 I CA 0.637 61.857 61.300 -0.133 0.000 1.424 248 I CB 0.306 38.117 38.000 -0.316 0.000 1.377 248 I HN 0.490 nan 8.210 nan 0.000 0.560 249 G N 0.000 108.770 108.800 -0.049 0.000 5.446 249 G HA2 0.000 3.891 3.960 -0.115 0.000 0.244 249 G HA3 0.000 3.891 3.960 -0.115 0.000 0.244 249 G CA 0.000 45.090 45.100 -0.016 0.000 0.502 249 G HN 0.000 nan 8.290 nan 0.000 0.925