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 3pd6_1_B DATA FIRST_RESID 30 DATA SEQUENCE SSWWTHVEMG PPDPILGVTE AFKRDTNSKK MNLGVGAYRD DNGKPYVLPS DATA SEQUENCE VRKAEAQIAA KNLDKEYLPI GGLAEFCKAS AELALGENNE VLKSGRFVTV DATA SEQUENCE QTISGTGALR VGASFLQRFF KFSRDVFLPK PSWGNHTPIF RDAGMQLQGY DATA SEQUENCE RYYDPKTCGF DFSGALEDIS KIPEQSVLLL HACAHNPTGV DPRPEQWKEI DATA SEQUENCE ASVVKKKNLF AFFDMAYQGF ASGDGDKDAW AVRHFIEQGI NVCLCQSYAX DATA SEQUENCE NMGLYGERVG AFTVVCKDAE EAKRVESQLK ILIRPLYSNP PLNGARIAAT DATA SEQUENCE ILTSPDLRKQ WLQEVKGMAD RIISMRTQLV SNLKKEGSSH NWQHITDQIG DATA SEQUENCE MFCFTGLKPE QVERLTKEFS VYMTKDGRIS VAGVTSGNVG YLAHAIHQVT DATA SEQUENCE K 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 30 S HA 0.000 nan 4.470 nan 0.000 0.327 30 S C 0.000 174.425 174.600 -0.292 0.000 1.055 30 S CA 0.000 58.053 58.200 -0.245 0.000 1.107 30 S CB 0.000 63.105 63.200 -0.158 0.000 0.593 31 S N -0.914 114.566 115.700 -0.368 0.000 2.547 31 S HA 0.574 5.044 4.470 0.000 0.000 0.270 31 S C -0.927 173.374 174.600 -0.498 0.000 1.150 31 S CA -0.293 57.671 58.200 -0.394 0.000 0.850 31 S CB 0.255 63.353 63.200 -0.171 0.000 1.118 31 S HN 0.394 nan 8.310 nan 0.000 0.461 32 W N 1.449 122.444 121.300 -0.509 0.000 2.467 32 W HA 0.176 4.837 4.660 0.000 0.000 0.275 32 W C 0.903 176.905 176.519 -0.861 0.000 1.239 32 W CA 0.105 56.899 57.345 -0.919 0.000 1.266 32 W CB 0.002 28.518 29.460 -1.573 0.000 1.112 32 W HN 0.728 nan 8.180 nan 0.000 0.576 33 W N -0.243 121.143 121.300 0.142 0.000 2.846 33 W HA 0.123 4.783 4.660 -0.000 0.000 0.391 33 W C 2.182 178.701 176.519 0.001 0.000 1.011 33 W CA 0.438 57.834 57.345 0.085 0.000 1.832 33 W CB -0.626 28.890 29.460 0.093 0.000 1.151 33 W HN -0.250 nan 8.180 nan 0.000 0.582 34 T N -2.144 112.421 114.554 0.020 0.000 2.699 34 T HA -0.299 4.051 4.350 0.000 0.000 0.268 34 T C 1.284 175.944 174.700 -0.066 0.000 1.036 34 T CA 1.491 63.533 62.100 -0.097 0.000 1.147 34 T CB -0.483 68.212 68.868 -0.289 0.000 0.862 34 T HN 0.191 nan 8.240 nan 0.000 0.446 35 H N 0.604 119.745 119.070 0.118 0.000 2.543 35 H HA 0.383 4.940 4.556 0.001 0.000 0.269 35 H C 0.280 175.685 175.328 0.128 0.000 1.005 35 H CA -0.408 55.703 56.048 0.105 0.000 1.146 35 H CB -0.602 29.210 29.762 0.084 0.000 1.353 35 H HN 0.299 nan 8.280 nan 0.000 0.595 36 V N 2.784 122.846 119.914 0.247 0.000 2.387 36 V HA 0.004 4.124 4.120 0.000 0.000 0.260 36 V C 0.746 176.912 176.094 0.119 0.000 1.054 36 V CA -0.319 62.093 62.300 0.186 0.000 0.967 36 V CB 0.543 32.476 31.823 0.182 0.000 1.036 36 V HN 0.272 nan 8.190 nan 0.000 0.481 37 E N 3.391 123.647 120.200 0.094 0.000 2.373 37 E HA 0.226 4.576 4.350 0.000 0.000 0.263 37 E C -0.023 176.601 176.600 0.041 0.000 1.073 37 E CA -0.799 55.641 56.400 0.066 0.000 0.894 37 E CB 0.876 30.609 29.700 0.055 0.000 1.008 37 E HN 0.513 nan 8.360 nan 0.000 0.420 38 M N 1.923 121.543 119.600 0.033 0.000 2.248 38 M HA 0.088 4.568 4.480 0.000 0.000 0.345 38 M C 0.204 176.512 176.300 0.013 0.000 1.243 38 M CA 0.365 55.676 55.300 0.018 0.000 1.090 38 M CB 0.552 33.163 32.600 0.018 0.000 1.683 38 M HN 0.499 nan 8.290 nan 0.000 0.450 39 G N 5.430 114.232 108.800 0.003 0.000 2.572 39 G HA2 0.513 4.473 3.960 0.000 0.000 0.261 39 G HA3 0.513 4.473 3.960 0.000 0.000 0.261 39 G C -2.426 172.474 174.900 -0.000 0.000 1.197 39 G CA -1.119 43.980 45.100 -0.002 0.000 0.870 39 G HN 0.667 nan 8.290 nan 0.000 0.548 40 P HA 0.186 nan 4.420 nan 0.000 0.267 40 P C -2.220 175.079 177.300 -0.001 0.000 1.200 40 P CA -0.789 62.310 63.100 -0.001 0.000 0.772 40 P CB -0.008 31.689 31.700 -0.004 0.000 0.855 41 P HA 0.109 nan 4.420 nan 0.000 0.271 41 P C -0.099 177.204 177.300 0.005 0.000 1.220 41 P CA 0.075 63.179 63.100 0.007 0.000 0.768 41 P CB 0.571 32.279 31.700 0.013 0.000 0.848 42 D N 3.975 124.378 120.400 0.004 0.000 2.493 42 D HA -0.022 4.619 4.640 0.000 0.000 0.240 42 D C -1.211 175.098 176.300 0.015 0.000 1.142 42 D CA -0.850 53.153 54.000 0.004 0.000 0.872 42 D CB 1.053 41.856 40.800 0.006 0.000 1.173 42 D HN 0.237 nan 8.370 nan 0.000 0.467 43 P HA -0.020 nan 4.420 nan 0.000 0.214 43 P C 1.554 178.875 177.300 0.036 0.000 1.162 43 P CA 0.590 63.705 63.100 0.024 0.000 0.871 43 P CB 0.126 31.836 31.700 0.017 0.000 0.783 44 I N -1.510 119.079 120.570 0.031 0.000 3.055 44 I HA -0.172 3.998 4.170 0.000 0.000 0.277 44 I C 1.715 177.856 176.117 0.041 0.000 1.306 44 I CA 1.029 62.353 61.300 0.040 0.000 1.426 44 I CB -0.393 37.633 38.000 0.043 0.000 1.081 44 I HN -0.039 nan 8.210 nan 0.000 0.502 45 L N -1.163 120.083 121.223 0.039 0.000 3.174 45 L HA 0.352 4.692 4.340 0.000 0.000 0.283 45 L C 1.793 178.690 176.870 0.046 0.000 1.187 45 L CA 0.307 55.170 54.840 0.038 0.000 1.018 45 L CB 0.587 42.663 42.059 0.028 0.000 1.433 45 L HN -0.006 nan 8.230 nan 0.000 0.593 46 G N -1.424 107.407 108.800 0.052 0.000 2.719 46 G HA2 0.009 3.970 3.960 0.000 0.000 0.211 46 G HA3 0.009 3.970 3.960 0.000 0.000 0.211 46 G C 1.151 176.104 174.900 0.088 0.000 1.140 46 G CA 0.935 46.070 45.100 0.059 0.000 0.790 46 G HN 0.134 nan 8.290 nan 0.000 0.529 47 V N -0.031 119.947 119.914 0.107 0.000 2.672 47 V HA 0.041 4.162 4.120 0.000 0.000 0.242 47 V C 2.730 178.928 176.094 0.174 0.000 1.059 47 V CA 2.092 64.501 62.300 0.182 0.000 1.081 47 V CB 0.175 32.116 31.823 0.198 0.000 0.752 47 V HN 0.305 nan 8.190 nan 0.000 0.472 48 T N -0.213 114.399 114.554 0.096 0.000 3.026 48 T HA -0.175 4.175 4.350 0.000 0.000 0.271 48 T C 1.153 175.918 174.700 0.108 0.000 1.149 48 T CA 1.971 64.100 62.100 0.049 0.000 1.088 48 T CB -0.271 68.608 68.868 0.018 0.000 0.857 48 T HN 0.682 nan 8.240 nan 0.000 0.551 49 E N -1.531 118.730 120.200 0.102 0.000 2.715 49 E HA 0.386 4.737 4.350 0.000 0.000 0.224 49 E C 1.499 178.143 176.600 0.073 0.000 0.962 49 E CA 0.051 56.499 56.400 0.080 0.000 1.145 49 E CB 0.617 30.352 29.700 0.058 0.000 1.083 49 E HN 0.320 nan 8.360 nan 0.000 0.506 50 A N 0.138 123.025 122.820 0.112 0.000 2.267 50 A HA 0.070 4.390 4.320 0.000 0.000 0.213 50 A C 1.491 179.109 177.584 0.057 0.000 1.192 50 A CA -0.114 52.001 52.037 0.130 0.000 0.851 50 A CB -0.273 18.868 19.000 0.235 0.000 0.881 50 A HN 0.319 nan 8.150 nan 0.000 0.494 51 F N 1.223 121.010 119.950 -0.271 0.000 2.163 51 F HA -0.009 4.518 4.527 0.000 0.000 0.297 51 F C 1.962 177.572 175.800 -0.316 0.000 1.094 51 F CA 1.752 59.364 58.000 -0.646 0.000 1.290 51 F CB -0.081 38.518 39.000 -0.668 0.000 1.017 51 F HN 0.062 nan 8.300 nan 0.000 0.483 52 K N 0.228 120.386 120.400 -0.403 0.000 2.026 52 K HA -0.152 4.168 4.320 0.000 0.000 0.208 52 K C 2.235 178.670 176.600 -0.274 0.000 1.048 52 K CA 1.570 57.614 56.287 -0.406 0.000 0.929 52 K CB -0.370 32.027 32.500 -0.171 0.000 0.713 52 K HN 0.262 nan 8.250 nan 0.000 0.439 53 R N 1.201 121.611 120.500 -0.148 0.000 2.120 53 R HA -0.064 4.276 4.340 0.000 0.000 0.234 53 R C 0.698 176.956 176.300 -0.070 0.000 1.123 53 R CA 0.518 56.571 56.100 -0.077 0.000 0.975 53 R CB -0.193 30.097 30.300 -0.018 0.000 0.866 53 R HN 0.216 nan 8.270 nan 0.000 0.446 54 D N -0.061 120.287 120.400 -0.087 0.000 2.434 54 D HA -0.070 4.571 4.640 0.000 0.000 0.252 54 D C 0.501 176.740 176.300 -0.101 0.000 1.185 54 D CA 0.740 54.725 54.000 -0.025 0.000 0.886 54 D CB 1.505 42.364 40.800 0.099 0.000 1.148 54 D HN -0.015 nan 8.370 nan 0.000 0.483 55 T N 3.065 117.594 114.554 -0.041 0.000 3.040 55 T HA -0.079 4.272 4.350 0.000 0.000 0.252 55 T C 0.926 175.603 174.700 -0.038 0.000 1.064 55 T CA -0.288 61.779 62.100 -0.055 0.000 1.110 55 T CB -0.026 68.821 68.868 -0.035 0.000 0.921 55 T HN 0.424 nan 8.240 nan 0.000 0.480 56 N N 1.991 120.692 118.700 0.001 0.000 2.219 56 N HA -0.084 4.657 4.740 0.000 0.000 0.263 56 N C 1.240 176.751 175.510 0.001 0.000 1.269 56 N CA 0.799 53.860 53.050 0.018 0.000 0.831 56 N CB 0.911 39.442 38.487 0.074 0.000 1.059 56 N HN 0.389 nan 8.380 nan 0.000 0.475 57 S N 2.896 118.581 115.700 -0.025 0.000 2.522 57 S HA 0.025 4.495 4.470 0.000 0.000 0.227 57 S C 1.024 175.593 174.600 -0.051 0.000 0.986 57 S CA 0.647 58.821 58.200 -0.044 0.000 0.929 57 S CB 0.166 63.335 63.200 -0.052 0.000 0.769 57 S HN 0.645 nan 8.310 nan 0.000 0.529 58 K N 1.455 121.813 120.400 -0.071 0.000 2.414 58 K HA 0.188 4.509 4.320 0.000 0.000 0.204 58 K C -0.209 176.467 176.600 0.128 0.000 1.026 58 K CA -0.300 55.916 56.287 -0.118 0.000 1.108 58 K CB 0.470 32.620 32.500 -0.584 0.000 0.855 58 K HN 0.567 nan 8.250 nan 0.000 0.517 59 K N 1.320 121.836 120.400 0.194 0.000 2.511 59 K HA 0.029 4.349 4.320 0.000 0.000 0.280 59 K C -0.446 176.411 176.600 0.430 0.000 1.008 59 K CA 0.568 57.067 56.287 0.353 0.000 1.050 59 K CB 0.266 32.922 32.500 0.260 0.000 0.889 59 K HN -0.097 nan 8.250 nan 0.000 0.484 60 M N 2.160 122.037 119.600 0.462 0.000 2.465 60 M HA 0.255 4.735 4.480 0.000 0.000 0.316 60 M C -0.593 175.754 176.300 0.079 0.000 1.121 60 M CA -0.932 54.539 55.300 0.285 0.000 0.934 60 M CB 1.909 34.613 32.600 0.173 0.000 1.692 60 M HN 0.515 nan 8.290 nan 0.000 0.444 61 N N 2.810 121.282 118.700 -0.379 0.000 2.462 61 N HA 0.347 5.087 4.740 0.000 0.000 0.242 61 N C -0.818 174.550 175.510 -0.236 0.000 1.010 61 N CA -0.094 52.565 53.050 -0.651 0.000 0.939 61 N CB 0.758 38.483 38.487 -1.269 0.000 1.127 61 N HN 0.810 nan 8.380 nan 0.000 0.509 62 L N 2.238 123.409 121.223 -0.085 0.000 2.848 62 L HA 0.338 4.678 4.340 0.000 0.000 0.240 62 L C 1.488 178.371 176.870 0.021 0.000 1.232 62 L CA -0.155 54.672 54.840 -0.021 0.000 1.031 62 L CB 0.521 42.585 42.059 0.007 0.000 1.338 62 L HN 0.506 nan 8.230 nan 0.000 0.509 63 G N -0.294 108.501 108.800 -0.009 0.000 3.453 63 G HA2 0.132 4.092 3.960 0.000 0.000 0.263 63 G HA3 0.132 4.092 3.960 0.000 0.000 0.263 63 G C 0.171 175.111 174.900 0.068 0.000 1.060 63 G CA 0.003 45.133 45.100 0.051 0.000 0.793 63 G HN 0.077 nan 8.290 nan 0.000 0.532 64 V N 1.028 120.960 119.914 0.030 0.000 2.614 64 V HA 0.612 4.733 4.120 0.000 0.000 0.291 64 V C 1.115 177.286 176.094 0.130 0.000 1.049 64 V CA 0.367 62.688 62.300 0.036 0.000 1.038 64 V CB 1.489 33.292 31.823 -0.034 0.000 0.980 64 V HN 0.107 nan 8.190 nan 0.000 0.481 65 G N 4.998 113.894 108.800 0.159 0.000 3.820 65 G HA2 0.652 4.612 3.960 0.000 0.000 0.293 65 G HA3 0.652 4.612 3.960 0.000 0.000 0.293 65 G C 0.017 175.030 174.900 0.188 0.000 1.152 65 G CA 0.481 45.761 45.100 0.300 0.000 0.921 65 G HN 1.302 nan 8.290 nan 0.000 0.544 66 A N -0.416 122.443 122.820 0.065 0.000 2.572 66 A HA 0.610 4.930 4.320 0.000 0.000 0.295 66 A C -1.222 176.447 177.584 0.141 0.000 1.072 66 A CA -0.882 51.170 52.037 0.024 0.000 0.691 66 A CB 1.125 19.865 19.000 -0.435 0.000 1.291 66 A HN 0.269 nan 8.150 nan 0.000 0.404 67 Y N 2.059 122.502 120.300 0.237 0.000 2.712 67 Y HA 0.305 4.855 4.550 0.000 0.000 0.333 67 Y C 0.453 176.458 175.900 0.174 0.000 1.225 67 Y CA 1.096 59.363 58.100 0.280 0.000 1.499 67 Y CB 0.409 39.168 38.460 0.499 0.000 1.288 67 Y HN 0.589 nan 8.280 nan 0.000 0.575 68 R N 4.339 124.487 120.500 -0.586 0.000 2.750 68 R HA 0.219 4.560 4.340 0.000 0.000 0.281 68 R C -0.712 175.109 176.300 -0.799 0.000 0.972 68 R CA -0.911 54.920 56.100 -0.448 0.000 0.912 68 R CB 1.298 31.455 30.300 -0.238 0.000 1.187 68 R HN 0.849 nan 8.270 nan 0.000 0.464 69 D N -0.613 119.565 120.400 -0.369 0.000 2.414 69 D HA -0.034 4.606 4.640 0.000 0.000 0.251 69 D C 0.539 176.722 176.300 -0.195 0.000 1.252 69 D CA -0.370 53.467 54.000 -0.271 0.000 0.999 69 D CB 0.426 41.151 40.800 -0.125 0.000 1.093 69 D HN 0.459 nan 8.370 nan 0.000 0.515 70 D N -1.644 118.679 120.400 -0.128 0.000 2.311 70 D HA -0.149 4.491 4.640 0.000 0.000 0.212 70 D C 0.352 176.618 176.300 -0.057 0.000 0.972 70 D CA 1.054 55.004 54.000 -0.084 0.000 0.887 70 D CB -0.244 40.521 40.800 -0.059 0.000 0.915 70 D HN 0.453 nan 8.370 nan 0.000 0.497 71 N N -1.120 117.551 118.700 -0.048 0.000 2.279 71 N HA 0.253 4.993 4.740 0.000 0.000 0.226 71 N C 0.725 176.222 175.510 -0.022 0.000 1.126 71 N CA 0.292 53.328 53.050 -0.024 0.000 0.846 71 N CB 1.094 39.577 38.487 -0.007 0.000 1.050 71 N HN 0.105 nan 8.380 nan 0.000 0.502 72 G N 0.848 109.618 108.800 -0.051 0.000 2.203 72 G HA2 -0.295 3.666 3.960 0.000 0.000 0.263 72 G HA3 -0.295 3.666 3.960 0.000 0.000 0.263 72 G C -0.109 174.774 174.900 -0.028 0.000 1.012 72 G CA 0.350 45.421 45.100 -0.048 0.000 0.749 72 G HN 0.137 nan 8.290 nan 0.000 0.512 73 K N -0.034 120.355 120.400 -0.018 0.000 2.123 73 K HA 0.531 4.852 4.320 0.000 0.000 0.248 73 K C -2.467 174.169 176.600 0.060 0.000 0.969 73 K CA -2.372 53.931 56.287 0.027 0.000 0.882 73 K CB 1.185 33.715 32.500 0.050 0.000 1.080 73 K HN -0.039 nan 8.250 nan 0.000 0.441 74 P HA -0.014 nan 4.420 nan 0.000 0.267 74 P C -1.027 176.435 177.300 0.269 0.000 1.200 74 P CA 0.134 63.321 63.100 0.145 0.000 0.772 74 P CB 0.183 31.938 31.700 0.093 0.000 0.855 75 Y N 3.334 123.752 120.300 0.196 0.000 2.338 75 Y HA 0.427 4.978 4.550 0.000 0.000 0.328 75 Y C -1.206 174.824 175.900 0.217 0.000 0.965 75 Y CA -1.164 57.074 58.100 0.230 0.000 1.208 75 Y CB 0.974 39.660 38.460 0.377 0.000 1.132 75 Y HN 0.030 nan 8.280 nan 0.000 0.469 76 V N 7.816 127.626 119.914 -0.174 0.000 2.364 76 V HA 0.215 4.335 4.120 0.000 0.000 0.272 76 V C -0.236 175.531 176.094 -0.545 0.000 1.036 76 V CA -0.810 61.344 62.300 -0.243 0.000 0.880 76 V CB 0.807 32.590 31.823 -0.068 0.000 0.991 76 V HN 0.575 nan 8.190 nan 0.000 0.460 77 L N 8.872 129.773 121.223 -0.537 0.000 2.525 77 L HA 0.148 4.489 4.340 0.000 0.000 0.278 77 L C -1.225 175.557 176.870 -0.147 0.000 1.218 77 L CA -0.709 53.884 54.840 -0.411 0.000 0.878 77 L CB 0.007 42.001 42.059 -0.108 0.000 1.127 77 L HN 0.410 nan 8.230 nan 0.000 0.492 78 P HA -0.137 nan 4.420 nan 0.000 0.219 78 P C 1.352 178.670 177.300 0.029 0.000 1.146 78 P CA 1.317 64.430 63.100 0.022 0.000 0.808 78 P CB 0.183 31.929 31.700 0.076 0.000 0.779 79 S N -1.623 114.112 115.700 0.058 0.000 2.406 79 S HA -0.076 4.394 4.470 0.000 0.000 0.228 79 S C 1.977 176.581 174.600 0.007 0.000 1.020 79 S CA 0.913 59.153 58.200 0.067 0.000 0.965 79 S CB -1.601 61.694 63.200 0.158 0.000 0.798 79 S HN -0.043 nan 8.310 nan 0.000 0.488 80 V N 2.377 122.280 119.914 -0.020 0.000 2.307 80 V HA -0.101 4.019 4.120 0.000 0.000 0.245 80 V C 2.970 179.035 176.094 -0.049 0.000 1.045 80 V CA 1.558 63.820 62.300 -0.063 0.000 1.024 80 V CB -0.663 31.113 31.823 -0.079 0.000 0.651 80 V HN 0.380 nan 8.190 nan 0.000 0.449 81 R N 0.243 120.722 120.500 -0.035 0.000 2.103 81 R HA -0.182 4.159 4.340 0.000 0.000 0.242 81 R C 2.291 178.582 176.300 -0.014 0.000 1.142 81 R CA 1.575 57.662 56.100 -0.021 0.000 0.960 81 R CB -0.580 29.714 30.300 -0.010 0.000 0.858 81 R HN 0.473 nan 8.270 nan 0.000 0.439 82 K N -0.079 120.317 120.400 -0.007 0.000 2.103 82 K HA 0.004 4.324 4.320 0.000 0.000 0.204 82 K C 1.995 178.586 176.600 -0.015 0.000 1.052 82 K CA 1.042 57.328 56.287 -0.003 0.000 0.945 82 K CB 0.018 32.524 32.500 0.011 0.000 0.722 82 K HN 0.117 nan 8.250 nan 0.000 0.443 83 A N 1.509 124.312 122.820 -0.028 0.000 1.902 83 A HA -0.193 4.127 4.320 0.000 0.000 0.217 83 A C 1.793 179.349 177.584 -0.046 0.000 1.181 83 A CA 1.553 53.563 52.037 -0.044 0.000 0.623 83 A CB -0.450 18.506 19.000 -0.074 0.000 0.818 83 A HN 0.382 nan 8.150 nan 0.000 0.443 84 E N -0.334 119.838 120.200 -0.046 0.000 2.130 84 E HA -0.184 4.166 4.350 0.000 0.000 0.196 84 E C 2.233 178.814 176.600 -0.031 0.000 0.998 84 E CA 1.115 57.489 56.400 -0.042 0.000 0.806 84 E CB -0.262 29.415 29.700 -0.038 0.000 0.738 84 E HN 0.646 nan 8.360 nan 0.000 0.459 85 A N 0.973 123.779 122.820 -0.023 0.000 1.930 85 A HA -0.166 4.155 4.320 0.000 0.000 0.215 85 A C 2.013 179.587 177.584 -0.016 0.000 1.176 85 A CA 0.856 52.884 52.037 -0.016 0.000 0.632 85 A CB -0.248 18.746 19.000 -0.009 0.000 0.819 85 A HN 0.137 nan 8.150 nan 0.000 0.445 86 Q N -0.386 119.403 119.800 -0.017 0.000 2.135 86 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 86 Q C 1.925 177.912 176.000 -0.021 0.000 0.981 86 Q CA 1.603 57.396 55.803 -0.017 0.000 0.856 86 Q CB -0.369 28.359 28.738 -0.017 0.000 0.902 86 Q HN 0.736 nan 8.270 nan 0.000 0.425 87 I N 0.590 121.143 120.570 -0.028 0.000 2.202 87 I HA -0.264 3.907 4.170 0.000 0.000 0.242 87 I C 2.474 178.575 176.117 -0.027 0.000 1.091 87 I CA 0.910 62.191 61.300 -0.032 0.000 1.368 87 I CB -0.464 37.510 38.000 -0.044 0.000 1.058 87 I HN 0.148 nan 8.210 nan 0.000 0.410 88 A N 0.881 123.685 122.820 -0.026 0.000 1.903 88 A HA -0.300 4.021 4.320 0.000 0.000 0.219 88 A C 2.512 180.086 177.584 -0.018 0.000 1.191 88 A CA 2.359 54.383 52.037 -0.022 0.000 0.638 88 A CB -1.111 17.878 19.000 -0.019 0.000 0.823 88 A HN 0.459 nan 8.150 nan 0.000 0.451 89 A N -0.511 122.299 122.820 -0.016 0.000 2.019 89 A HA -0.139 4.181 4.320 0.000 0.000 0.219 89 A C 1.977 179.553 177.584 -0.013 0.000 1.164 89 A CA 1.654 53.684 52.037 -0.013 0.000 0.644 89 A CB -0.402 18.592 19.000 -0.010 0.000 0.805 89 A HN 0.590 nan 8.150 nan 0.000 0.449 90 K N -0.529 119.861 120.400 -0.016 0.000 2.486 90 K HA -0.032 4.288 4.320 0.000 0.000 0.194 90 K C 0.276 176.866 176.600 -0.017 0.000 1.033 90 K CA 0.445 56.723 56.287 -0.016 0.000 1.004 90 K CB -0.304 32.186 32.500 -0.018 0.000 0.798 90 K HN 0.659 nan 8.250 nan 0.000 0.495 91 N N 1.398 120.087 118.700 -0.018 0.000 2.714 91 N HA -0.189 4.551 4.740 0.000 0.000 0.253 91 N C -0.863 174.635 175.510 -0.021 0.000 1.024 91 N CA -0.202 52.837 53.050 -0.019 0.000 0.726 91 N CB -0.779 37.699 38.487 -0.016 0.000 0.908 91 N HN 0.174 nan 8.380 nan 0.000 0.542 92 L N 0.709 121.917 121.223 -0.024 0.000 2.439 92 L HA 0.220 4.560 4.340 0.000 0.000 0.261 92 L C 1.004 177.857 176.870 -0.029 0.000 1.153 92 L CA -0.548 54.276 54.840 -0.026 0.000 0.808 92 L CB 0.601 42.643 42.059 -0.028 0.000 1.126 92 L HN 0.345 nan 8.230 nan 0.000 0.460 93 D N 0.158 120.540 120.400 -0.030 0.000 2.433 93 D HA 0.136 4.777 4.640 0.000 0.000 0.255 93 D C -0.373 175.900 176.300 -0.045 0.000 1.226 93 D CA -0.358 53.620 54.000 -0.037 0.000 1.015 93 D CB 0.725 41.503 40.800 -0.037 0.000 1.091 93 D HN 0.321 nan 8.370 nan 0.000 0.527 94 K N -0.708 119.655 120.400 -0.061 0.000 2.646 94 K HA 0.135 4.456 4.320 0.000 0.000 0.206 94 K C -0.391 176.145 176.600 -0.107 0.000 1.069 94 K CA -0.532 55.712 56.287 -0.073 0.000 1.067 94 K CB 0.632 33.088 32.500 -0.074 0.000 0.807 94 K HN 0.324 nan 8.250 nan 0.000 0.482 95 E N 0.620 120.763 120.200 -0.095 0.000 2.422 95 E HA -0.032 4.318 4.350 0.000 0.000 0.260 95 E C -0.112 176.459 176.600 -0.048 0.000 1.108 95 E CA 0.276 56.604 56.400 -0.120 0.000 0.943 95 E CB 0.246 29.917 29.700 -0.049 0.000 0.961 95 E HN 0.032 nan 8.360 nan 0.000 0.443 96 Y N 0.590 120.889 120.300 -0.001 0.000 2.811 96 Y HA -0.080 4.470 4.550 0.000 0.000 0.334 96 Y C 1.080 176.983 175.900 0.004 0.000 1.247 96 Y CA 0.316 58.419 58.100 0.004 0.000 1.526 96 Y CB -0.117 38.348 38.460 0.008 0.000 1.284 96 Y HN 0.230 nan 8.280 nan 0.000 0.586 97 L N 5.708 127.046 121.223 0.191 0.000 2.453 97 L HA 0.243 4.583 4.340 0.000 0.000 0.261 97 L C -1.817 175.105 176.870 0.088 0.000 1.179 97 L CA -1.953 52.952 54.840 0.108 0.000 0.813 97 L CB 0.065 42.171 42.059 0.078 0.000 1.110 97 L HN 0.424 nan 8.230 nan 0.000 0.466 98 P HA 0.028 nan 4.420 nan 0.000 0.269 98 P C 0.934 178.250 177.300 0.028 0.000 1.217 98 P CA 0.029 63.148 63.100 0.032 0.000 0.783 98 P CB 0.522 32.242 31.700 0.033 0.000 0.898 99 I N 0.738 121.307 120.570 -0.001 0.000 2.248 99 I HA -0.245 3.925 4.170 0.000 0.000 0.248 99 I C 2.085 178.224 176.117 0.038 0.000 1.107 99 I CA 2.119 63.411 61.300 -0.013 0.000 1.373 99 I CB -0.875 37.098 38.000 -0.045 0.000 1.055 99 I HN 0.509 nan 8.210 nan 0.000 0.418 100 G N -0.137 108.693 108.800 0.050 0.000 2.985 100 G HA2 0.406 4.366 3.960 0.000 0.000 0.209 100 G HA3 0.406 4.366 3.960 0.000 0.000 0.209 100 G C 0.815 175.787 174.900 0.119 0.000 1.165 100 G CA 0.489 45.641 45.100 0.086 0.000 0.776 100 G HN 0.663 nan 8.290 nan 0.000 0.541 101 G N -0.474 108.388 108.800 0.103 0.000 2.545 101 G HA2 -0.047 3.913 3.960 0.000 0.000 0.216 101 G HA3 -0.047 3.913 3.960 0.000 0.000 0.216 101 G C -0.571 174.389 174.900 0.100 0.000 1.314 101 G CA -0.329 44.833 45.100 0.103 0.000 0.906 101 G HN 0.761 nan 8.290 nan 0.000 0.563 102 L N 1.767 123.056 121.223 0.111 0.000 2.385 102 L HA 0.635 4.975 4.340 0.000 0.000 0.281 102 L C 2.084 179.040 176.870 0.143 0.000 1.106 102 L CA 1.376 56.279 54.840 0.105 0.000 0.856 102 L CB 0.436 42.542 42.059 0.078 0.000 1.186 102 L HN 1.645 nan 8.230 nan 0.000 0.453 103 A N 4.375 127.246 122.820 0.084 0.000 1.903 103 A HA -0.250 4.071 4.320 0.000 0.000 0.219 103 A C 1.885 179.502 177.584 0.055 0.000 1.191 103 A CA 2.087 54.160 52.037 0.059 0.000 0.638 103 A CB -0.636 18.383 19.000 0.031 0.000 0.823 103 A HN 0.898 nan 8.150 nan 0.000 0.451 104 E N -1.661 118.572 120.200 0.055 0.000 2.150 104 E HA -0.179 4.171 4.350 0.000 0.000 0.193 104 E C 1.834 178.455 176.600 0.035 0.000 0.985 104 E CA 1.275 57.696 56.400 0.035 0.000 0.814 104 E CB -0.541 29.174 29.700 0.025 0.000 0.752 104 E HN 0.638 nan 8.360 nan 0.000 0.466 105 F N 1.746 121.660 119.950 -0.059 0.000 2.186 105 F HA -0.118 4.410 4.527 0.001 0.000 0.299 105 F C 1.970 177.741 175.800 -0.048 0.000 1.090 105 F CA 1.029 58.973 58.000 -0.095 0.000 1.307 105 F CB -0.356 38.568 39.000 -0.126 0.000 1.019 105 F HN 0.078 nan 8.300 nan 0.000 0.489 106 C N 0.860 120.085 119.300 -0.126 0.000 2.446 106 C HA -0.106 4.354 4.460 0.000 0.000 0.277 106 C C 2.783 177.678 174.990 -0.158 0.000 1.275 106 C CA 1.358 60.267 59.018 -0.181 0.000 1.727 106 C CB -1.072 26.692 27.740 0.039 0.000 2.010 106 C HN 0.558 nan 8.230 nan 0.000 0.486 107 K N 1.188 121.547 120.400 -0.068 0.000 2.031 107 K HA -0.054 4.266 4.320 0.000 0.000 0.205 107 K C 2.123 178.667 176.600 -0.093 0.000 1.049 107 K CA 1.440 57.725 56.287 -0.004 0.000 0.939 107 K CB -0.324 32.192 32.500 0.025 0.000 0.717 107 K HN 0.346 nan 8.250 nan 0.000 0.438 108 A N 0.410 123.145 122.820 -0.141 0.000 2.019 108 A HA -0.151 4.169 4.320 0.000 0.000 0.219 108 A C 2.134 179.608 177.584 -0.184 0.000 1.164 108 A CA 2.081 54.032 52.037 -0.143 0.000 0.644 108 A CB -0.669 18.252 19.000 -0.132 0.000 0.805 108 A HN 0.434 nan 8.150 nan 0.000 0.449 109 S N -0.770 114.732 115.700 -0.329 0.000 2.377 109 S HA 0.108 4.578 4.470 0.000 0.000 0.223 109 S C 2.183 176.669 174.600 -0.190 0.000 1.030 109 S CA 1.209 59.235 58.200 -0.289 0.000 0.970 109 S CB -0.403 62.399 63.200 -0.663 0.000 0.830 109 S HN 0.768 nan 8.310 nan 0.000 0.473 110 A N 1.111 123.801 122.820 -0.217 0.000 1.933 110 A HA -0.079 4.241 4.320 0.000 0.000 0.218 110 A C 1.941 179.353 177.584 -0.288 0.000 1.175 110 A CA 1.660 53.526 52.037 -0.285 0.000 0.628 110 A CB -0.678 18.069 19.000 -0.422 0.000 0.814 110 A HN 0.680 nan 8.150 nan 0.000 0.444 111 E N -0.776 119.295 120.200 -0.215 0.000 2.077 111 E HA -0.180 4.170 4.350 0.000 0.000 0.193 111 E C 1.946 178.481 176.600 -0.108 0.000 0.989 111 E CA 1.201 57.506 56.400 -0.159 0.000 0.800 111 E CB -0.254 29.385 29.700 -0.102 0.000 0.746 111 E HN 0.539 nan 8.360 nan 0.000 0.452 112 L N 0.845 122.029 121.223 -0.066 0.000 2.042 112 L HA -0.144 4.197 4.340 0.000 0.000 0.210 112 L C 2.151 178.983 176.870 -0.064 0.000 1.076 112 L CA 2.082 56.921 54.840 -0.002 0.000 0.749 112 L CB -0.447 41.671 42.059 0.099 0.000 0.893 112 L HN 0.039 nan 8.230 nan 0.000 0.432 113 A N -1.254 121.490 122.820 -0.127 0.000 2.014 113 A HA 0.005 4.325 4.320 0.000 0.000 0.218 113 A C 2.057 179.519 177.584 -0.205 0.000 1.163 113 A CA 1.764 53.696 52.037 -0.174 0.000 0.652 113 A CB -0.377 18.495 19.000 -0.213 0.000 0.808 113 A HN 0.514 nan 8.150 nan 0.000 0.449 114 L N -2.516 118.581 121.223 -0.211 0.000 2.948 114 L HA 0.377 4.717 4.340 0.000 0.000 0.259 114 L C 0.860 177.622 176.870 -0.179 0.000 1.136 114 L CA 0.344 55.045 54.840 -0.231 0.000 0.959 114 L CB 0.235 42.114 42.059 -0.299 0.000 1.370 114 L HN 0.530 nan 8.230 nan 0.000 0.552 115 G N 1.943 110.658 108.800 -0.142 0.000 2.895 115 G HA2 -0.190 3.771 3.960 0.000 0.000 0.686 115 G HA3 -0.190 3.771 3.960 0.000 0.000 0.686 115 G C 0.502 175.339 174.900 -0.106 0.000 1.108 115 G CA 0.033 45.072 45.100 -0.101 0.000 0.761 115 G HN 0.335 nan 8.290 nan 0.000 0.611 116 E N 0.905 121.060 120.200 -0.074 0.000 2.338 116 E HA -0.108 4.243 4.350 0.000 0.000 0.197 116 E C 1.252 177.812 176.600 -0.066 0.000 1.007 116 E CA 1.458 57.815 56.400 -0.071 0.000 0.849 116 E CB -0.072 29.602 29.700 -0.043 0.000 0.774 116 E HN 0.624 nan 8.360 nan 0.000 0.506 117 N N 0.962 119.625 118.700 -0.061 0.000 2.214 117 N HA 0.026 4.767 4.740 0.000 0.000 0.214 117 N C -0.209 175.261 175.510 -0.067 0.000 1.132 117 N CA -0.336 52.683 53.050 -0.052 0.000 0.856 117 N CB 0.193 38.660 38.487 -0.035 0.000 1.020 117 N HN 0.041 nan 8.380 nan 0.000 0.509 118 N N 2.481 121.122 118.700 -0.098 0.000 2.365 118 N HA -0.134 4.606 4.740 0.000 0.000 0.265 118 N C 1.163 176.615 175.510 -0.097 0.000 1.288 118 N CA 0.492 53.471 53.050 -0.117 0.000 0.869 118 N CB 0.600 38.983 38.487 -0.172 0.000 1.071 118 N HN 0.261 nan 8.380 nan 0.000 0.480 119 E N 3.444 123.598 120.200 -0.077 0.000 2.257 119 E HA -0.276 4.074 4.350 0.000 0.000 0.229 119 E C 1.192 177.765 176.600 -0.045 0.000 1.089 119 E CA 1.965 58.331 56.400 -0.056 0.000 0.947 119 E CB -0.216 29.447 29.700 -0.062 0.000 0.808 119 E HN 0.525 nan 8.360 nan 0.000 0.471 120 V N 0.964 120.832 119.914 -0.077 0.000 2.407 120 V HA -0.246 3.874 4.120 0.000 0.000 0.248 120 V C 2.510 178.607 176.094 0.004 0.000 1.055 120 V CA 1.772 64.042 62.300 -0.050 0.000 1.049 120 V CB -0.385 31.358 31.823 -0.133 0.000 0.662 120 V HN 0.278 nan 8.190 nan 0.000 0.455 121 L N -1.166 119.990 121.223 -0.111 0.000 2.270 121 L HA -0.005 4.335 4.340 0.000 0.000 0.210 121 L C 2.387 179.305 176.870 0.080 0.000 1.104 121 L CA 0.952 55.766 54.840 -0.043 0.000 0.804 121 L CB -0.511 41.428 42.059 -0.200 0.000 0.937 121 L HN 0.232 nan 8.230 nan 0.000 0.450 122 K N 0.331 120.745 120.400 0.023 0.000 2.167 122 K HA -0.050 4.270 4.320 0.000 0.000 0.203 122 K C 2.191 178.818 176.600 0.044 0.000 1.052 122 K CA 1.500 57.803 56.287 0.026 0.000 0.956 122 K CB 0.044 32.544 32.500 0.000 0.000 0.735 122 K HN 0.303 nan 8.250 nan 0.000 0.451 123 S N -0.631 115.100 115.700 0.052 0.000 2.558 123 S HA 0.103 4.573 4.470 0.000 0.000 0.217 123 S C 1.358 175.996 174.600 0.063 0.000 0.975 123 S CA 0.342 58.569 58.200 0.046 0.000 0.912 123 S CB 0.372 63.590 63.200 0.031 0.000 0.776 123 S HN 0.392 nan 8.310 nan 0.000 0.526 124 G N 3.019 111.902 108.800 0.138 0.000 2.160 124 G HA2 -0.348 3.612 3.960 0.000 0.000 0.251 124 G HA3 -0.348 3.612 3.960 0.000 0.000 0.251 124 G C 0.358 175.266 174.900 0.013 0.000 1.008 124 G CA 0.195 45.345 45.100 0.083 0.000 0.724 124 G HN 0.861 nan 8.290 nan 0.000 0.514 125 R N -0.607 119.988 120.500 0.158 0.000 4.779 125 R HA 0.527 4.867 4.340 0.000 0.000 0.217 125 R C 0.214 176.615 176.300 0.168 0.000 1.934 125 R CA 0.164 56.322 56.100 0.095 0.000 1.623 125 R CB -0.686 29.656 30.300 0.071 0.000 1.364 125 R HN 0.939 nan 8.270 nan 0.000 0.799 126 F N -2.701 117.211 119.950 -0.063 0.000 2.713 126 F HA 0.616 5.143 4.527 0.000 0.000 0.311 126 F C -1.922 173.825 175.800 -0.087 0.000 1.141 126 F CA -1.650 56.297 58.000 -0.088 0.000 0.939 126 F CB 1.244 40.177 39.000 -0.112 0.000 1.325 126 F HN -0.191 nan 8.300 nan 0.000 0.453 127 V N 0.984 120.812 119.914 -0.144 0.000 2.709 127 V HA 0.795 4.916 4.120 0.000 0.000 0.308 127 V C -1.354 174.740 176.094 -0.001 0.000 1.062 127 V CA -0.056 62.121 62.300 -0.205 0.000 0.901 127 V CB 2.143 33.866 31.823 -0.167 0.000 1.003 127 V HN 1.070 nan 8.190 nan 0.000 0.425 128 T N 6.141 120.725 114.554 0.051 0.000 2.809 128 T HA 0.609 4.959 4.350 0.000 0.000 0.284 128 T C -0.642 174.103 174.700 0.074 0.000 0.992 128 T CA -0.280 61.864 62.100 0.072 0.000 0.957 128 T CB 1.305 70.253 68.868 0.133 0.000 0.942 128 T HN 1.127 nan 8.240 nan 0.000 0.439 129 V N 2.210 122.199 119.914 0.126 0.000 2.555 129 V HA 0.602 4.722 4.120 0.000 0.000 0.302 129 V C 0.009 176.253 176.094 0.250 0.000 1.038 129 V CA -1.163 61.242 62.300 0.175 0.000 0.887 129 V CB 1.695 33.624 31.823 0.177 0.000 0.991 129 V HN 0.877 nan 8.190 nan 0.000 0.434 130 Q N 2.510 122.478 119.800 0.280 0.000 2.300 130 Q HA 0.423 4.764 4.340 0.000 0.000 0.280 130 Q C 0.227 176.374 176.000 0.245 0.000 1.033 130 Q CA 0.640 56.643 55.803 0.334 0.000 0.903 130 Q CB 0.796 29.684 28.738 0.250 0.000 1.195 130 Q HN 1.155 nan 8.270 nan 0.000 0.386 131 T N 0.013 114.692 114.554 0.209 0.000 2.831 131 T HA 0.471 4.821 4.350 0.000 0.000 0.287 131 T C 0.161 174.859 174.700 -0.003 0.000 1.070 131 T CA -0.952 61.238 62.100 0.151 0.000 1.010 131 T CB 0.675 69.653 68.868 0.183 0.000 1.264 131 T HN 0.471 nan 8.240 nan 0.000 0.532 132 I N 2.291 122.793 120.570 -0.114 0.000 2.268 132 I HA 0.270 4.440 4.170 0.000 0.000 0.298 132 I C 1.174 177.252 176.117 -0.065 0.000 1.185 132 I CA 0.508 61.699 61.300 -0.183 0.000 1.548 132 I CB -1.667 36.142 38.000 -0.319 0.000 1.492 132 I HN 0.973 nan 8.210 nan 0.000 0.711 133 S N 3.494 119.178 115.700 -0.027 0.000 3.307 133 S HA -0.197 4.273 4.470 0.000 0.000 0.634 133 S C 1.551 176.174 174.600 0.038 0.000 2.711 133 S CA 0.939 59.144 58.200 0.009 0.000 2.940 133 S CB -0.976 62.216 63.200 -0.013 0.000 0.331 133 S HN 0.775 nan 8.310 nan 0.000 1.766 134 G N -0.213 108.587 108.800 -0.001 0.000 2.402 134 G HA2 -0.056 3.904 3.960 0.000 0.000 0.216 134 G HA3 -0.056 3.904 3.960 0.000 0.000 0.216 134 G C 1.404 176.349 174.900 0.074 0.000 1.162 134 G CA 1.668 46.766 45.100 -0.002 0.000 0.777 134 G HN 0.842 nan 8.290 nan 0.000 0.539 135 T N 1.196 115.809 114.554 0.099 0.000 2.635 135 T HA -0.120 4.231 4.350 0.000 0.000 0.267 135 T C 2.484 177.244 174.700 0.100 0.000 1.040 135 T CA 1.655 63.867 62.100 0.188 0.000 1.156 135 T CB -0.741 68.261 68.868 0.224 0.000 0.863 135 T HN 0.353 nan 8.240 nan 0.000 0.430 136 G N 0.911 109.743 108.800 0.053 0.000 2.422 136 G HA2 -0.015 3.945 3.960 0.000 0.000 0.218 136 G HA3 -0.015 3.945 3.960 0.000 0.000 0.218 136 G C 1.818 176.753 174.900 0.058 0.000 1.146 136 G CA 0.921 46.041 45.100 0.035 0.000 0.769 136 G HN 0.605 nan 8.290 nan 0.000 0.547 137 A N 0.720 123.598 122.820 0.097 0.000 1.877 137 A HA 0.085 4.405 4.320 0.000 0.000 0.216 137 A C 2.414 180.032 177.584 0.057 0.000 1.186 137 A CA 1.306 53.421 52.037 0.129 0.000 0.620 137 A CB -0.446 18.714 19.000 0.266 0.000 0.822 137 A HN 0.340 nan 8.150 nan 0.000 0.443 138 L N -1.020 120.290 121.223 0.145 0.000 2.081 138 L HA -0.219 4.122 4.340 0.000 0.000 0.212 138 L C 2.731 179.529 176.870 -0.120 0.000 1.080 138 L CA 1.886 56.807 54.840 0.134 0.000 0.754 138 L CB -0.393 41.780 42.059 0.190 0.000 0.893 138 L HN 0.398 nan 8.230 nan 0.000 0.433 139 R N -0.225 120.213 120.500 -0.104 0.000 2.075 139 R HA -0.057 4.283 4.340 0.000 0.000 0.226 139 R C 2.084 178.308 176.300 -0.127 0.000 1.114 139 R CA 1.273 57.287 56.100 -0.144 0.000 0.972 139 R CB -0.721 29.542 30.300 -0.062 0.000 0.869 139 R HN 0.061 nan 8.270 nan 0.000 0.437 140 V N 0.423 120.261 119.914 -0.127 0.000 2.255 140 V HA -0.184 3.936 4.120 0.000 0.000 0.247 140 V C 2.255 178.146 176.094 -0.339 0.000 1.051 140 V CA 2.239 64.435 62.300 -0.174 0.000 1.018 140 V CB -1.160 30.577 31.823 -0.142 0.000 0.641 140 V HN 0.656 nan 8.190 nan 0.000 0.445 141 G N -0.617 107.742 108.800 -0.734 0.000 2.446 141 G HA2 -0.243 3.718 3.960 0.000 0.000 0.217 141 G HA3 -0.243 3.718 3.960 0.000 0.000 0.217 141 G C 1.811 176.809 174.900 0.163 0.000 1.168 141 G CA 1.167 45.920 45.100 -0.578 0.000 0.771 141 G HN 0.632 nan 8.290 nan 0.000 0.551 142 A N 1.244 124.089 122.820 0.041 0.000 1.903 142 A HA -0.165 4.155 4.320 0.000 0.000 0.219 142 A C 2.771 180.417 177.584 0.103 0.000 1.191 142 A CA 3.198 55.252 52.037 0.028 0.000 0.638 142 A CB -0.931 17.833 19.000 -0.392 0.000 0.823 142 A HN 0.920 nan 8.150 nan 0.000 0.451 143 S N -1.916 113.815 115.700 0.052 0.000 2.428 143 S HA -0.086 4.384 4.470 0.000 0.000 0.230 143 S C 1.805 176.485 174.600 0.133 0.000 1.014 143 S CA 1.197 59.432 58.200 0.059 0.000 0.957 143 S CB -0.602 62.615 63.200 0.028 0.000 0.784 143 S HN 0.469 nan 8.310 nan 0.000 0.499 144 F N 2.689 122.693 119.950 0.091 0.000 2.084 144 F HA 0.097 4.625 4.527 0.000 0.000 0.296 144 F C 2.001 177.957 175.800 0.260 0.000 1.111 144 F CA 1.305 59.450 58.000 0.241 0.000 1.224 144 F CB -0.548 38.623 39.000 0.284 0.000 0.991 144 F HN 0.131 nan 8.300 nan 0.000 0.471 145 L N -0.046 121.377 121.223 0.334 0.000 1.997 145 L HA -0.327 4.013 4.340 0.000 0.000 0.216 145 L C 2.652 179.579 176.870 0.094 0.000 1.074 145 L CA 1.921 56.884 54.840 0.205 0.000 0.763 145 L CB -1.191 40.980 42.059 0.187 0.000 0.890 145 L HN 0.268 nan 8.230 nan 0.000 0.434 146 Q N 0.463 120.295 119.800 0.055 0.000 2.152 146 Q HA -0.262 4.078 4.340 0.000 0.000 0.206 146 Q C 2.305 178.209 176.000 -0.160 0.000 0.985 146 Q CA 1.967 57.759 55.803 -0.019 0.000 0.863 146 Q CB -0.051 28.675 28.738 -0.019 0.000 0.904 146 Q HN 0.461 nan 8.270 nan 0.000 0.422 147 R N -1.726 118.577 120.500 -0.328 0.000 2.156 147 R HA 0.006 4.346 4.340 0.000 0.000 0.207 147 R C 1.342 177.072 176.300 -0.950 0.000 1.040 147 R CA 0.641 56.325 56.100 -0.695 0.000 1.013 147 R CB 0.220 29.941 30.300 -0.965 0.000 0.931 147 R HN 0.152 nan 8.270 nan 0.000 0.465 148 F N -1.481 118.274 119.950 -0.325 0.000 2.727 148 F HA 0.231 4.758 4.527 0.000 0.000 0.302 148 F C 0.241 175.931 175.800 -0.184 0.000 1.107 148 F CA -0.576 57.212 58.000 -0.354 0.000 1.277 148 F CB 0.254 38.833 39.000 -0.701 0.000 1.079 148 F HN -0.151 nan 8.300 nan 0.000 0.594 149 F N 3.705 123.590 119.950 -0.109 0.000 2.567 149 F HA 0.199 4.726 4.527 0.000 0.000 0.352 149 F C 1.582 177.312 175.800 -0.117 0.000 1.229 149 F CA -0.997 56.992 58.000 -0.017 0.000 1.228 149 F CB -0.214 38.799 39.000 0.023 0.000 1.568 149 F HN -0.019 nan 8.300 nan 0.000 0.634 150 K N 1.382 121.416 120.400 -0.611 0.000 2.148 150 K HA -0.179 4.141 4.320 0.000 0.000 0.204 150 K C 1.460 177.681 176.600 -0.633 0.000 1.050 150 K CA 1.574 57.496 56.287 -0.609 0.000 0.942 150 K CB -0.562 31.551 32.500 -0.644 0.000 0.724 150 K HN 0.393 nan 8.250 nan 0.000 0.446 151 F N 1.623 121.229 119.950 -0.574 0.000 2.236 151 F HA -0.112 4.415 4.527 0.000 0.000 0.302 151 F C 1.320 176.999 175.800 -0.202 0.000 1.073 151 F CA 0.710 58.437 58.000 -0.456 0.000 1.336 151 F CB -0.365 38.232 39.000 -0.672 0.000 1.040 151 F HN 0.130 nan 8.300 nan 0.000 0.507 152 S N -1.627 114.099 115.700 0.043 0.000 2.597 152 S HA 0.411 4.881 4.470 0.000 0.000 0.274 152 S C 0.059 174.805 174.600 0.244 0.000 1.132 152 S CA -0.960 57.366 58.200 0.210 0.000 0.835 152 S CB 1.090 64.504 63.200 0.357 0.000 1.092 152 S HN -0.003 nan 8.310 nan 0.000 0.457 153 R N 0.979 121.575 120.500 0.160 0.000 2.362 153 R HA 0.278 4.618 4.340 0.000 0.000 0.227 153 R C -0.808 175.542 176.300 0.082 0.000 0.905 153 R CA -0.069 56.100 56.100 0.115 0.000 1.067 153 R CB -0.305 30.029 30.300 0.055 0.000 1.078 153 R HN 0.536 nan 8.270 nan 0.000 0.516 154 D N 1.074 121.547 120.400 0.121 0.000 2.277 154 D HA 0.185 4.826 4.640 0.000 0.000 0.249 154 D C -0.454 175.866 176.300 0.034 0.000 1.134 154 D CA -0.129 53.894 54.000 0.038 0.000 0.863 154 D CB 2.459 43.349 40.800 0.150 0.000 1.143 154 D HN -0.286 nan 8.370 nan 0.000 0.458 155 V N 3.877 123.679 119.914 -0.186 0.000 2.378 155 V HA 0.274 4.394 4.120 0.000 0.000 0.288 155 V C -0.447 175.485 176.094 -0.269 0.000 1.016 155 V CA -0.791 61.350 62.300 -0.266 0.000 0.840 155 V CB 0.768 32.172 31.823 -0.698 0.000 0.994 155 V HN 0.305 nan 8.190 nan 0.000 0.431 156 F N 5.531 125.432 119.950 -0.082 0.000 2.404 156 F HA 0.518 5.045 4.527 0.001 0.000 0.358 156 F C 0.331 176.243 175.800 0.186 0.000 1.120 156 F CA -0.350 57.707 58.000 0.095 0.000 1.144 156 F CB 0.720 39.818 39.000 0.163 0.000 1.133 156 F HN 0.199 nan 8.300 nan 0.000 0.495 157 L N 5.814 127.151 121.223 0.190 0.000 2.344 157 L HA 0.536 4.876 4.340 0.000 0.000 0.272 157 L C -2.164 174.566 176.870 -0.234 0.000 1.035 157 L CA -2.184 52.710 54.840 0.090 0.000 0.807 157 L CB 1.725 43.791 42.059 0.011 0.000 1.237 157 L HN 0.310 nan 8.230 nan 0.000 0.442 158 P HA 0.154 nan 4.420 nan 0.000 0.276 158 P C -1.444 175.602 177.300 -0.423 0.000 1.244 158 P CA -0.585 61.858 63.100 -1.094 0.000 0.801 158 P CB 0.785 31.896 31.700 -0.982 0.000 1.006 159 K N 2.992 123.233 120.400 -0.266 0.000 2.268 159 K HA 0.376 4.696 4.320 0.000 0.000 0.276 159 K C -1.982 174.654 176.600 0.060 0.000 1.080 159 K CA -1.568 54.694 56.287 -0.042 0.000 0.910 159 K CB 0.702 33.212 32.500 0.016 0.000 1.163 159 K HN 0.430 nan 8.250 nan 0.000 0.465 160 P HA 0.302 nan 4.420 nan 0.000 0.304 160 P C -0.662 176.662 177.300 0.039 0.000 1.310 160 P CA -0.688 62.418 63.100 0.010 0.000 0.796 160 P CB 1.671 33.366 31.700 -0.007 0.000 1.297 161 S N -1.932 113.809 115.700 0.069 0.000 2.740 161 S HA 0.491 4.962 4.470 0.000 0.000 0.300 161 S C -1.520 173.178 174.600 0.163 0.000 1.147 161 S CA -0.624 57.682 58.200 0.177 0.000 0.871 161 S CB 0.101 63.546 63.200 0.408 0.000 1.173 161 S HN 0.432 nan 8.310 nan 0.000 0.510 162 W N 2.306 123.591 121.300 -0.025 0.000 2.295 162 W HA 0.308 4.969 4.660 0.000 0.000 0.335 162 W C 1.360 177.780 176.519 -0.165 0.000 1.351 162 W CA 0.222 57.425 57.345 -0.238 0.000 1.273 162 W CB -0.234 28.888 29.460 -0.563 0.000 1.214 162 W HN 0.817 nan 8.180 nan 0.000 0.563 163 G N 3.858 112.435 108.800 -0.372 0.000 2.469 163 G HA2 -0.423 3.537 3.960 0.000 0.000 0.219 163 G HA3 -0.423 3.537 3.960 0.000 0.000 0.219 163 G C 1.389 175.982 174.900 -0.512 0.000 1.150 163 G CA 1.298 46.175 45.100 -0.372 0.000 0.763 163 G HN 0.575 nan 8.290 nan 0.000 0.561 164 N N 0.006 118.058 118.700 -1.080 0.000 2.520 164 N HA -0.021 4.720 4.740 0.000 0.000 0.185 164 N C 1.743 176.984 175.510 -0.448 0.000 1.068 164 N CA 0.592 53.072 53.050 -0.951 0.000 0.911 164 N CB -0.400 37.071 38.487 -1.692 0.000 0.961 164 N HN 0.643 nan 8.380 nan 0.000 0.446 165 H N -1.704 117.236 119.070 -0.216 0.000 2.387 165 H HA -0.056 4.500 4.556 0.000 0.000 0.299 165 H C 1.507 176.934 175.328 0.165 0.000 1.090 165 H CA 1.611 57.743 56.048 0.141 0.000 1.332 165 H CB 0.251 30.195 29.762 0.304 0.000 1.386 165 H HN 0.198 nan 8.280 nan 0.000 0.516 166 T N 1.241 115.889 114.554 0.156 0.000 2.668 166 T HA -0.096 4.254 4.350 0.000 0.000 0.262 166 T C -0.697 174.044 174.700 0.068 0.000 1.045 166 T CA 1.463 63.629 62.100 0.110 0.000 1.152 166 T CB -0.897 67.990 68.868 0.032 0.000 0.864 166 T HN 0.385 nan 8.240 nan 0.000 0.419 167 P HA 0.019 nan 4.420 nan 0.000 0.217 167 P C 1.608 178.882 177.300 -0.043 0.000 1.150 167 P CA 0.979 64.057 63.100 -0.036 0.000 0.832 167 P CB -0.299 31.353 31.700 -0.080 0.000 0.787 168 I N -1.347 119.173 120.570 -0.083 0.000 2.091 168 I HA -0.310 3.860 4.170 0.000 0.000 0.240 168 I C 2.395 178.382 176.117 -0.215 0.000 1.046 168 I CA 1.906 63.103 61.300 -0.171 0.000 1.306 168 I CB -0.798 37.055 38.000 -0.245 0.000 1.018 168 I HN -0.159 nan 8.210 nan 0.000 0.404 169 F N 0.136 120.069 119.950 -0.029 0.000 2.234 169 F HA -0.099 4.428 4.527 0.001 0.000 0.296 169 F C 2.679 178.453 175.800 -0.043 0.000 1.089 169 F CA 1.112 59.081 58.000 -0.051 0.000 1.343 169 F CB -0.520 38.429 39.000 -0.085 0.000 1.040 169 F HN -0.126 nan 8.300 nan 0.000 0.498 170 R N 0.821 121.400 120.500 0.131 0.000 2.070 170 R HA -0.158 4.183 4.340 0.000 0.000 0.233 170 R C 1.803 178.120 176.300 0.027 0.000 1.137 170 R CA 2.030 58.166 56.100 0.060 0.000 0.945 170 R CB -0.601 29.717 30.300 0.030 0.000 0.845 170 R HN 0.054 nan 8.270 nan 0.000 0.430 171 D N -0.207 120.195 120.400 0.003 0.000 2.149 171 D HA -0.123 4.517 4.640 0.000 0.000 0.198 171 D C 1.520 177.812 176.300 -0.014 0.000 0.990 171 D CA 1.580 55.572 54.000 -0.014 0.000 0.839 171 D CB -0.226 40.555 40.800 -0.031 0.000 0.948 171 D HN 0.429 nan 8.370 nan 0.000 0.460 172 A N -0.585 122.225 122.820 -0.016 0.000 2.119 172 A HA 0.336 4.656 4.320 0.000 0.000 0.217 172 A C 1.756 179.346 177.584 0.009 0.000 1.153 172 A CA 1.424 53.452 52.037 -0.015 0.000 0.692 172 A CB -0.104 18.873 19.000 -0.040 0.000 0.799 172 A HN 0.300 nan 8.150 nan 0.000 0.458 173 G N -2.388 106.428 108.800 0.026 0.000 2.141 173 G HA2 -0.128 3.833 3.960 0.000 0.000 0.164 173 G HA3 -0.128 3.833 3.960 0.000 0.000 0.164 173 G C -0.024 174.898 174.900 0.037 0.000 1.009 173 G CA 0.175 45.287 45.100 0.019 0.000 0.677 173 G HN 0.178 nan 8.290 nan 0.000 0.508 174 M N -0.203 119.443 119.600 0.076 0.000 2.513 174 M HA 0.579 5.059 4.480 0.000 0.000 0.291 174 M C 0.428 176.749 176.300 0.036 0.000 1.190 174 M CA -0.561 54.785 55.300 0.076 0.000 0.960 174 M CB 0.751 33.430 32.600 0.132 0.000 1.517 174 M HN 0.084 nan 8.290 nan 0.000 0.499 175 Q N 1.138 120.935 119.800 -0.005 0.000 2.274 175 Q HA 0.547 4.888 4.340 0.000 0.000 0.260 175 Q C -1.067 174.867 176.000 -0.111 0.000 0.974 175 Q CA -0.678 55.099 55.803 -0.043 0.000 0.876 175 Q CB 2.021 30.732 28.738 -0.045 0.000 1.297 175 Q HN 0.431 nan 8.270 nan 0.000 0.446 176 L N 2.587 123.740 121.223 -0.116 0.000 2.289 176 L HA 0.406 4.746 4.340 0.000 0.000 0.285 176 L C 0.358 177.068 176.870 -0.267 0.000 1.049 176 L CA -0.164 54.565 54.840 -0.185 0.000 0.804 176 L CB 1.139 43.136 42.059 -0.104 0.000 1.195 176 L HN 0.486 nan 8.230 nan 0.000 0.428 177 Q N 1.424 120.954 119.800 -0.450 0.000 2.572 177 Q HA 0.800 5.141 4.340 0.000 0.000 0.284 177 Q C -0.176 175.635 176.000 -0.316 0.000 1.091 177 Q CA -0.734 54.731 55.803 -0.562 0.000 0.840 177 Q CB 2.560 30.441 28.738 -1.428 0.000 1.433 177 Q HN 0.768 nan 8.270 nan 0.000 0.471 178 G N 0.097 108.834 108.800 -0.105 0.000 2.619 178 G HA2 0.671 4.631 3.960 0.000 0.000 0.296 178 G HA3 0.671 4.631 3.960 0.000 0.000 0.296 178 G C -1.904 173.209 174.900 0.354 0.000 1.334 178 G CA -0.541 44.617 45.100 0.096 0.000 0.934 178 G HN 0.478 nan 8.290 nan 0.000 0.476 179 Y N -0.939 119.498 120.300 0.229 0.000 2.492 179 Y HA 0.746 5.296 4.550 0.000 0.000 0.346 179 Y C 0.122 176.148 175.900 0.211 0.000 0.997 179 Y CA -1.689 56.548 58.100 0.228 0.000 1.025 179 Y CB 1.282 39.890 38.460 0.247 0.000 1.263 179 Y HN 0.553 nan 8.280 nan 0.000 0.454 180 R N 2.060 122.708 120.500 0.246 0.000 2.585 180 R HA 0.052 4.393 4.340 0.000 0.000 0.275 180 R C -0.903 175.553 176.300 0.261 0.000 1.018 180 R CA 0.837 57.036 56.100 0.165 0.000 1.072 180 R CB 0.233 30.592 30.300 0.098 0.000 0.953 180 R HN 0.964 nan 8.270 nan 0.000 0.419 181 Y N 2.359 122.692 120.300 0.056 0.000 3.299 181 Y HA 0.071 4.622 4.550 0.001 0.000 0.195 181 Y C -0.785 175.219 175.900 0.174 0.000 0.972 181 Y CA -0.257 57.933 58.100 0.151 0.000 1.633 181 Y CB 0.167 38.588 38.460 -0.064 0.000 1.465 181 Y HN 0.553 nan 8.280 nan 0.000 0.367 182 Y N 3.111 123.463 120.300 0.087 0.000 2.319 182 Y HA 0.378 4.928 4.550 0.001 0.000 0.328 182 Y C -0.732 175.158 175.900 -0.017 0.000 1.133 182 Y CA -0.746 57.346 58.100 -0.014 0.000 1.265 182 Y CB 0.657 39.096 38.460 -0.034 0.000 1.218 182 Y HN 0.150 nan 8.280 nan 0.000 0.508 183 D N 8.523 128.503 120.400 -0.701 0.000 2.454 183 D HA 0.272 4.912 4.640 0.000 0.000 0.225 183 D C -1.966 173.859 176.300 -0.791 0.000 1.081 183 D CA -2.557 51.118 54.000 -0.540 0.000 0.864 183 D CB 1.601 42.191 40.800 -0.349 0.000 1.040 183 D HN 0.361 nan 8.370 nan 0.000 0.517 184 P HA -0.104 nan 4.420 nan 0.000 0.223 184 P C 0.994 178.186 177.300 -0.180 0.000 1.151 184 P CA 0.695 63.654 63.100 -0.236 0.000 0.787 184 P CB 0.652 32.390 31.700 0.063 0.000 0.788 185 K N -0.119 120.168 120.400 -0.187 0.000 2.057 185 K HA -0.057 4.263 4.320 0.000 0.000 0.206 185 K C 1.930 178.421 176.600 -0.183 0.000 1.050 185 K CA 2.108 58.306 56.287 -0.148 0.000 0.935 185 K CB -0.415 32.014 32.500 -0.118 0.000 0.715 185 K HN 0.287 nan 8.250 nan 0.000 0.439 186 T N -2.982 111.432 114.554 -0.233 0.000 3.022 186 T HA 0.070 4.420 4.350 0.000 0.000 0.250 186 T C 1.099 175.639 174.700 -0.267 0.000 1.060 186 T CA 0.077 62.051 62.100 -0.209 0.000 1.013 186 T CB -0.362 68.408 68.868 -0.164 0.000 0.982 186 T HN 0.255 nan 8.240 nan 0.000 0.508 187 C N 1.339 120.427 119.300 -0.353 0.000 4.297 187 C HA -0.024 4.436 4.460 0.000 0.000 0.290 187 C C 1.524 176.503 174.990 -0.017 0.000 1.444 187 C CA 0.085 58.980 59.018 -0.205 0.000 1.982 187 C CB -2.288 25.217 27.740 -0.390 0.000 1.276 187 C HN 0.996 nan 8.230 nan 0.000 0.797 188 G N -2.020 106.682 108.800 -0.163 0.000 3.257 188 G HA2 0.669 4.629 3.960 0.000 0.000 0.205 188 G HA3 0.669 4.629 3.960 0.000 0.000 0.205 188 G C -1.004 173.858 174.900 -0.065 0.000 1.234 188 G CA -0.391 44.694 45.100 -0.025 0.000 0.918 188 G HN 0.246 nan 8.290 nan 0.000 0.602 189 F N 1.455 121.270 119.950 -0.225 0.000 2.411 189 F HA 0.457 4.984 4.527 0.000 0.000 0.350 189 F C -0.211 175.459 175.800 -0.216 0.000 1.114 189 F CA -2.117 55.694 58.000 -0.314 0.000 1.135 189 F CB 1.691 40.492 39.000 -0.333 0.000 1.120 189 F HN 0.254 nan 8.300 nan 0.000 0.495 190 D N 6.418 126.505 120.400 -0.523 0.000 2.631 190 D HA -0.012 4.628 4.640 0.000 0.000 0.227 190 D C 1.155 176.981 176.300 -0.790 0.000 1.146 190 D CA -0.107 53.604 54.000 -0.482 0.000 1.009 190 D CB -0.619 40.017 40.800 -0.272 0.000 1.057 190 D HN 0.442 nan 8.370 nan 0.000 0.509 191 F N 2.392 121.656 119.950 -1.143 0.000 2.011 191 F HA -0.282 4.245 4.527 0.000 0.000 0.296 191 F C 2.367 177.869 175.800 -0.496 0.000 1.144 191 F CA 2.187 59.549 58.000 -1.063 0.000 1.185 191 F CB -0.903 37.741 39.000 -0.593 0.000 0.961 191 F HN 0.309 nan 8.300 nan 0.000 0.485 192 S N 0.127 115.541 115.700 -0.476 0.000 2.372 192 S HA -0.244 4.227 4.470 0.000 0.000 0.227 192 S C 2.419 176.833 174.600 -0.310 0.000 1.044 192 S CA 1.437 59.385 58.200 -0.420 0.000 1.050 192 S CB -1.908 61.151 63.200 -0.236 0.000 0.901 192 S HN 0.588 nan 8.310 nan 0.000 0.447 193 G N 1.910 110.565 108.800 -0.241 0.000 2.433 193 G HA2 0.034 3.994 3.960 0.000 0.000 0.216 193 G HA3 0.034 3.994 3.960 0.000 0.000 0.216 193 G C 1.719 176.569 174.900 -0.084 0.000 1.186 193 G CA 1.225 46.242 45.100 -0.138 0.000 0.779 193 G HN 0.789 nan 8.290 nan 0.000 0.543 194 A N 0.583 123.342 122.820 -0.103 0.000 1.884 194 A HA -0.091 4.229 4.320 0.000 0.000 0.219 194 A C 2.481 180.073 177.584 0.012 0.000 1.197 194 A CA 1.747 53.840 52.037 0.094 0.000 0.637 194 A CB -0.624 18.483 19.000 0.179 0.000 0.827 194 A HN 0.370 nan 8.150 nan 0.000 0.450 195 L N -1.206 119.907 121.223 -0.184 0.000 2.093 195 L HA -0.169 4.172 4.340 0.000 0.000 0.208 195 L C 2.711 179.493 176.870 -0.147 0.000 1.085 195 L CA 1.659 56.373 54.840 -0.211 0.000 0.755 195 L CB -0.341 41.451 42.059 -0.445 0.000 0.904 195 L HN 0.637 nan 8.230 nan 0.000 0.435 196 E N 0.119 120.235 120.200 -0.139 0.000 2.031 196 E HA -0.251 4.100 4.350 0.000 0.000 0.193 196 E C 1.615 178.188 176.600 -0.044 0.000 0.994 196 E CA 1.595 57.942 56.400 -0.088 0.000 0.800 196 E CB 0.115 29.767 29.700 -0.080 0.000 0.752 196 E HN 0.410 nan 8.360 nan 0.000 0.447 197 D N 0.662 121.061 120.400 -0.002 0.000 2.103 197 D HA -0.197 4.443 4.640 0.000 0.000 0.190 197 D C 2.071 178.359 176.300 -0.021 0.000 0.997 197 D CA 1.265 55.296 54.000 0.051 0.000 0.833 197 D CB -0.417 40.485 40.800 0.171 0.000 0.961 197 D HN 0.288 nan 8.370 nan 0.000 0.447 198 I N 0.865 121.398 120.570 -0.063 0.000 2.264 198 I HA -0.260 3.911 4.170 0.000 0.000 0.248 198 I C 2.242 178.273 176.117 -0.143 0.000 1.111 198 I CA 0.886 62.086 61.300 -0.166 0.000 1.382 198 I CB -0.137 37.767 38.000 -0.161 0.000 1.060 198 I HN -0.108 nan 8.210 nan 0.000 0.418 199 S N 0.134 115.777 115.700 -0.096 0.000 2.442 199 S HA -0.121 4.349 4.470 0.000 0.000 0.236 199 S C 1.599 176.154 174.600 -0.074 0.000 1.007 199 S CA 1.106 59.259 58.200 -0.079 0.000 0.965 199 S CB -0.143 63.016 63.200 -0.068 0.000 0.773 199 S HN 0.419 nan 8.310 nan 0.000 0.504 200 K N 0.473 120.829 120.400 -0.073 0.000 2.437 200 K HA 0.304 4.624 4.320 0.000 0.000 0.205 200 K C -0.397 176.153 176.600 -0.083 0.000 1.026 200 K CA -0.085 56.172 56.287 -0.050 0.000 1.153 200 K CB 0.249 32.742 32.500 -0.010 0.000 0.863 200 K HN 0.308 nan 8.250 nan 0.000 0.502 201 I N 3.163 123.618 120.570 -0.191 0.000 2.416 201 I HA 0.079 4.249 4.170 0.000 0.000 0.288 201 I C -2.157 173.854 176.117 -0.176 0.000 1.051 201 I CA -2.371 58.711 61.300 -0.364 0.000 1.375 201 I CB 0.717 38.306 38.000 -0.686 0.000 1.407 201 I HN -0.172 nan 8.210 nan 0.000 0.516 202 P HA -0.034 nan 4.420 nan 0.000 0.261 202 P C -0.414 176.896 177.300 0.017 0.000 1.183 202 P CA 0.031 63.141 63.100 0.016 0.000 0.761 202 P CB 0.237 31.992 31.700 0.092 0.000 0.785 203 E N 3.319 123.529 120.200 0.017 0.000 2.760 203 E HA -0.195 4.155 4.350 0.000 0.000 0.268 203 E C 0.328 176.972 176.600 0.074 0.000 0.935 203 E CA 0.980 57.395 56.400 0.026 0.000 0.960 203 E CB -0.057 29.654 29.700 0.018 0.000 0.931 203 E HN 0.472 nan 8.360 nan 0.000 0.483 204 Q N -0.389 119.467 119.800 0.093 0.000 2.502 204 Q HA -0.158 4.182 4.340 0.000 0.000 0.273 204 Q C -0.731 175.500 176.000 0.386 0.000 1.127 204 Q CA 0.314 56.223 55.803 0.177 0.000 0.952 204 Q CB -1.495 27.259 28.738 0.028 0.000 1.333 204 Q HN 0.336 nan 8.270 nan 0.000 0.494 205 S N -0.221 115.660 115.700 0.303 0.000 2.654 205 S HA 0.578 5.048 4.470 0.000 0.000 0.283 205 S C 0.278 175.063 174.600 0.307 0.000 1.180 205 S CA -0.743 57.674 58.200 0.361 0.000 1.021 205 S CB 1.944 65.293 63.200 0.249 0.000 1.018 205 S HN 0.187 nan 8.310 nan 0.000 0.532 206 V N 2.770 122.829 119.914 0.242 0.000 2.498 206 V HA 0.356 4.476 4.120 0.000 0.000 0.279 206 V C -0.374 175.822 176.094 0.170 0.000 1.048 206 V CA -0.448 61.933 62.300 0.136 0.000 0.967 206 V CB 0.973 32.748 31.823 -0.079 0.000 0.988 206 V HN 0.624 nan 8.190 nan 0.000 0.473 207 L N 6.548 127.851 121.223 0.133 0.000 2.319 207 L HA 0.591 4.931 4.340 0.000 0.000 0.281 207 L C -0.650 176.258 176.870 0.063 0.000 1.005 207 L CA -0.091 54.791 54.840 0.070 0.000 0.828 207 L CB 1.338 43.365 42.059 -0.053 0.000 1.227 207 L HN 0.666 nan 8.230 nan 0.000 0.415 208 L N 5.841 127.115 121.223 0.084 0.000 2.326 208 L HA 0.595 4.935 4.340 0.000 0.000 0.278 208 L C -1.372 175.598 176.870 0.165 0.000 1.092 208 L CA -0.125 54.767 54.840 0.087 0.000 0.810 208 L CB 0.710 42.714 42.059 -0.091 0.000 1.153 208 L HN 0.681 nan 8.230 nan 0.000 0.439 209 L N 4.826 126.081 121.223 0.053 0.000 2.410 209 L HA 0.430 4.770 4.340 0.000 0.000 0.270 209 L C -0.561 176.496 176.870 0.313 0.000 0.983 209 L CA -0.700 54.225 54.840 0.141 0.000 0.822 209 L CB 1.737 43.635 42.059 -0.268 0.000 1.285 209 L HN 0.570 nan 8.230 nan 0.000 0.409 210 H N 2.312 121.582 119.070 0.332 0.000 2.899 210 H HA 0.081 4.637 4.556 0.000 0.000 0.303 210 H C 0.728 176.362 175.328 0.510 0.000 1.042 210 H CA 0.125 56.408 56.048 0.392 0.000 1.479 210 H CB 1.697 31.689 29.762 0.384 0.000 1.493 210 H HN 0.893 nan 8.280 nan 0.000 0.534 211 A N 4.118 127.241 122.820 0.504 0.000 1.933 211 A HA -0.078 4.242 4.320 0.000 0.000 0.218 211 A C 1.174 178.981 177.584 0.370 0.000 1.175 211 A CA 1.448 53.704 52.037 0.365 0.000 0.628 211 A CB -0.219 18.838 19.000 0.095 0.000 0.814 211 A HN 0.841 nan 8.150 nan 0.000 0.444 212 C N -6.492 113.054 119.300 0.410 0.000 3.295 212 C HA 0.720 5.181 4.460 0.000 0.000 0.341 212 C C 0.599 175.832 174.990 0.405 0.000 1.418 212 C CA -0.690 58.569 59.018 0.402 0.000 1.240 212 C CB 0.831 28.744 27.740 0.288 0.000 1.562 212 C HN 2.199 nan 8.230 nan 0.000 0.457 213 A N 0.995 124.001 122.820 0.310 0.000 2.362 213 A HA -0.119 4.201 4.320 0.000 0.000 0.290 213 A C 0.398 178.148 177.584 0.277 0.000 1.441 213 A CA 1.370 53.528 52.037 0.202 0.000 0.743 213 A CB -2.252 16.756 19.000 0.013 0.000 1.125 213 A HN 2.091 nan 8.150 nan 0.000 0.378 214 H N 0.551 119.764 119.070 0.240 0.000 3.152 214 H HA 0.091 4.647 4.556 0.001 0.000 0.319 214 H C 0.247 175.670 175.328 0.159 0.000 0.994 214 H CA 1.689 57.840 56.048 0.171 0.000 1.370 214 H CB 0.412 30.179 29.762 0.009 0.000 1.322 214 H HN 0.715 nan 8.280 nan 0.000 0.590 215 N N 5.898 124.421 118.700 -0.296 0.000 2.372 215 N HA 0.191 4.931 4.740 0.000 0.000 0.285 215 N C -2.270 172.954 175.510 -0.478 0.000 1.008 215 N CA -2.276 50.662 53.050 -0.186 0.000 0.880 215 N CB 1.888 40.398 38.487 0.038 0.000 1.239 215 N HN 0.366 nan 8.380 nan 0.000 0.484 216 P HA 0.129 nan 4.420 nan 0.000 0.267 216 P C 0.674 177.985 177.300 0.018 0.000 1.289 216 P CA 0.336 63.330 63.100 -0.175 0.000 0.866 216 P CB 0.396 32.070 31.700 -0.044 0.000 1.309 217 T N -4.861 109.659 114.554 -0.057 0.000 3.031 217 T HA 0.300 4.650 4.350 0.000 0.000 0.254 217 T C 1.637 176.461 174.700 0.207 0.000 1.060 217 T CA 1.184 63.179 62.100 -0.176 0.000 1.135 217 T CB -0.856 67.668 68.868 -0.573 0.000 0.896 217 T HN 0.151 nan 8.240 nan 0.000 0.472 218 G N 0.535 109.498 108.800 0.273 0.000 2.176 218 G HA2 -0.186 3.775 3.960 0.000 0.000 0.232 218 G HA3 -0.186 3.775 3.960 0.000 0.000 0.232 218 G C 0.027 175.058 174.900 0.218 0.000 0.986 218 G CA -0.073 45.175 45.100 0.246 0.000 0.643 218 G HN 0.744 nan 8.290 nan 0.000 0.522 219 V N 2.156 122.200 119.914 0.217 0.000 2.348 219 V HA 0.524 4.644 4.120 0.000 0.000 0.270 219 V C -0.531 175.565 176.094 0.004 0.000 1.037 219 V CA -0.567 61.798 62.300 0.108 0.000 0.872 219 V CB 1.389 33.278 31.823 0.109 0.000 1.002 219 V HN 0.267 nan 8.190 nan 0.000 0.464 220 D N 6.041 126.417 120.400 -0.038 0.000 2.252 220 D HA 0.531 5.171 4.640 0.000 0.000 0.245 220 D C -2.521 173.540 176.300 -0.398 0.000 1.009 220 D CA -1.599 52.340 54.000 -0.101 0.000 0.870 220 D CB 1.768 42.645 40.800 0.128 0.000 1.251 220 D HN 0.257 nan 8.370 nan 0.000 0.460 221 P HA 0.184 nan 4.420 nan 0.000 0.272 221 P C -0.087 176.967 177.300 -0.411 0.000 1.223 221 P CA -0.240 62.334 63.100 -0.878 0.000 0.784 221 P CB 0.828 31.606 31.700 -1.536 0.000 0.923 222 R N 3.063 123.408 120.500 -0.258 0.000 2.528 222 R HA 0.211 4.551 4.340 0.000 0.000 0.271 222 R C -1.532 174.784 176.300 0.027 0.000 1.056 222 R CA -1.563 54.482 56.100 -0.091 0.000 1.117 222 R CB -0.419 29.808 30.300 -0.122 0.000 1.085 222 R HN 0.329 nan 8.270 nan 0.000 0.530 223 P HA -0.232 nan 4.420 nan 0.000 0.216 223 P C 0.613 177.973 177.300 0.099 0.000 1.154 223 P CA 1.434 64.497 63.100 -0.062 0.000 0.865 223 P CB 0.238 31.538 31.700 -0.666 0.000 0.789 224 E N -0.610 119.582 120.200 -0.014 0.000 2.268 224 E HA -0.159 4.191 4.350 0.000 0.000 0.195 224 E C 2.027 178.650 176.600 0.037 0.000 0.995 224 E CA 0.954 57.368 56.400 0.023 0.000 0.836 224 E CB -0.405 29.277 29.700 -0.031 0.000 0.763 224 E HN 0.505 nan 8.360 nan 0.000 0.491 225 Q N -0.847 118.902 119.800 -0.085 0.000 2.083 225 Q HA -0.100 4.240 4.340 0.000 0.000 0.198 225 Q C 2.044 178.183 176.000 0.230 0.000 0.969 225 Q CA 0.923 56.595 55.803 -0.219 0.000 0.838 225 Q CB -0.216 28.180 28.738 -0.569 0.000 0.900 225 Q HN 0.363 nan 8.270 nan 0.000 0.436 226 W N 1.677 123.148 121.300 0.285 0.000 2.338 226 W HA -0.183 4.478 4.660 0.000 0.000 0.304 226 W C 2.158 178.910 176.519 0.389 0.000 1.212 226 W CA 0.647 58.265 57.345 0.456 0.000 1.264 226 W CB 0.090 29.890 29.460 0.566 0.000 1.142 226 W HN 0.067 nan 8.180 nan 0.000 0.512 227 K N 0.118 120.828 120.400 0.518 0.000 2.152 227 K HA -0.211 4.109 4.320 0.000 0.000 0.206 227 K C 1.623 178.394 176.600 0.285 0.000 1.048 227 K CA 1.530 58.025 56.287 0.347 0.000 0.933 227 K CB -0.263 32.382 32.500 0.242 0.000 0.721 227 K HN 0.323 nan 8.250 nan 0.000 0.447 228 E N 0.291 120.681 120.200 0.317 0.000 2.190 228 E HA -0.023 4.327 4.350 0.000 0.000 0.191 228 E C 1.950 178.694 176.600 0.241 0.000 0.978 228 E CA 0.291 56.852 56.400 0.268 0.000 0.839 228 E CB 0.128 30.051 29.700 0.371 0.000 0.787 228 E HN 0.217 nan 8.360 nan 0.000 0.473 229 I N 1.174 121.962 120.570 0.363 0.000 2.252 229 I HA -0.231 3.939 4.170 0.000 0.000 0.245 229 I C 2.489 178.694 176.117 0.147 0.000 1.102 229 I CA 1.005 62.514 61.300 0.349 0.000 1.385 229 I CB -0.213 38.144 38.000 0.594 0.000 1.064 229 I HN 0.045 nan 8.210 nan 0.000 0.414 230 A N -0.105 122.662 122.820 -0.088 0.000 2.024 230 A HA -0.194 4.127 4.320 0.000 0.000 0.220 230 A C 2.467 179.881 177.584 -0.283 0.000 1.164 230 A CA 2.183 53.806 52.037 -0.689 0.000 0.643 230 A CB -0.630 17.794 19.000 -0.959 0.000 0.806 230 A HN 0.403 nan 8.150 nan 0.000 0.451 231 S N -0.580 115.071 115.700 -0.081 0.000 2.357 231 S HA -0.090 4.380 4.470 0.000 0.000 0.221 231 S C 1.919 176.497 174.600 -0.036 0.000 1.031 231 S CA 1.299 59.474 58.200 -0.042 0.000 0.982 231 S CB -0.403 62.807 63.200 0.017 0.000 0.853 231 S HN 0.377 nan 8.310 nan 0.000 0.458 232 V N 1.682 121.588 119.914 -0.013 0.000 2.295 232 V HA -0.142 3.979 4.120 0.000 0.000 0.246 232 V C 2.334 178.411 176.094 -0.028 0.000 1.049 232 V CA 1.416 63.705 62.300 -0.019 0.000 1.024 232 V CB -0.929 30.886 31.823 -0.014 0.000 0.648 232 V HN 0.314 nan 8.190 nan 0.000 0.447 233 V N -0.125 119.776 119.914 -0.022 0.000 2.287 233 V HA -0.338 3.782 4.120 0.000 0.000 0.248 233 V C 2.466 178.543 176.094 -0.028 0.000 1.053 233 V CA 2.558 64.854 62.300 -0.007 0.000 1.027 233 V CB -0.659 31.203 31.823 0.065 0.000 0.646 233 V HN 0.543 nan 8.190 nan 0.000 0.447 234 K N 0.069 120.430 120.400 -0.066 0.000 2.025 234 K HA -0.212 4.108 4.320 0.000 0.000 0.207 234 K C 2.304 178.881 176.600 -0.039 0.000 1.049 234 K CA 1.744 57.995 56.287 -0.060 0.000 0.933 234 K CB -0.140 32.305 32.500 -0.091 0.000 0.714 234 K HN 0.411 nan 8.250 nan 0.000 0.438 235 K N 0.561 120.938 120.400 -0.037 0.000 2.026 235 K HA -0.114 4.206 4.320 0.000 0.000 0.208 235 K C 1.349 177.935 176.600 -0.023 0.000 1.048 235 K CA 1.337 57.608 56.287 -0.027 0.000 0.929 235 K CB 0.159 32.645 32.500 -0.024 0.000 0.713 235 K HN -0.117 nan 8.250 nan 0.000 0.439 236 K N 1.229 121.614 120.400 -0.025 0.000 2.505 236 K HA -0.020 4.300 4.320 0.000 0.000 0.192 236 K C 0.028 176.620 176.600 -0.013 0.000 1.025 236 K CA 0.147 56.419 56.287 -0.024 0.000 1.086 236 K CB -0.512 31.964 32.500 -0.039 0.000 0.840 236 K HN 0.294 nan 8.250 nan 0.000 0.514 237 N N 1.059 119.754 118.700 -0.008 0.000 2.714 237 N HA -0.185 4.555 4.740 0.000 0.000 0.253 237 N C -1.068 174.468 175.510 0.043 0.000 1.024 237 N CA 0.392 53.445 53.050 0.004 0.000 0.726 237 N CB -1.342 37.135 38.487 -0.016 0.000 0.908 237 N HN 0.205 nan 8.380 nan 0.000 0.542 238 L N -0.206 121.047 121.223 0.050 0.000 2.379 238 L HA 0.459 4.800 4.340 0.000 0.000 0.269 238 L C 0.745 177.714 176.870 0.164 0.000 1.084 238 L CA -0.901 53.997 54.840 0.098 0.000 0.802 238 L CB 0.568 42.642 42.059 0.025 0.000 1.175 238 L HN 0.117 nan 8.230 nan 0.000 0.448 239 F N 1.716 121.718 119.950 0.086 0.000 2.411 239 F HA 0.538 5.065 4.527 0.000 0.000 0.350 239 F C 0.237 176.074 175.800 0.062 0.000 1.114 239 F CA -0.559 57.485 58.000 0.073 0.000 1.135 239 F CB 1.044 40.024 39.000 -0.033 0.000 1.120 239 F HN 0.455 nan 8.300 nan 0.000 0.495 240 A N 7.286 129.822 122.820 -0.474 0.000 2.249 240 A HA 0.430 4.751 4.320 0.000 0.000 0.314 240 A C -1.480 175.930 177.584 -0.290 0.000 1.290 240 A CA -0.426 51.448 52.037 -0.272 0.000 0.893 240 A CB -0.178 18.759 19.000 -0.104 0.000 1.165 240 A HN 0.778 nan 8.150 nan 0.000 0.530 241 F N 3.635 123.475 119.950 -0.184 0.000 2.308 241 F HA 0.600 5.127 4.527 0.000 0.000 0.370 241 F C -1.026 174.716 175.800 -0.096 0.000 1.100 241 F CA -0.721 57.301 58.000 0.037 0.000 1.108 241 F CB 0.364 39.492 39.000 0.214 0.000 1.293 241 F HN 0.511 nan 8.300 nan 0.000 0.478 242 F N 3.817 123.729 119.950 -0.063 0.000 2.410 242 F HA 0.212 4.739 4.527 0.000 0.000 0.348 242 F C 0.271 176.089 175.800 0.031 0.000 1.106 242 F CA -0.405 57.576 58.000 -0.032 0.000 1.163 242 F CB 0.727 39.610 39.000 -0.196 0.000 1.129 242 F HN 0.330 nan 8.300 nan 0.000 0.516 243 D N 4.695 125.268 120.400 0.288 0.000 2.349 243 D HA 0.242 4.883 4.640 0.000 0.000 0.232 243 D C -0.950 175.424 176.300 0.124 0.000 1.071 243 D CA -0.384 53.738 54.000 0.204 0.000 0.832 243 D CB 1.064 41.971 40.800 0.179 0.000 1.086 243 D HN 0.544 nan 8.370 nan 0.000 0.504 244 M N 4.150 123.773 119.600 0.039 0.000 2.182 244 M HA 0.492 4.972 4.480 0.000 0.000 0.285 244 M C -0.341 175.868 176.300 -0.151 0.000 0.956 244 M CA -0.522 54.768 55.300 -0.017 0.000 0.878 244 M CB 1.056 33.618 32.600 -0.063 0.000 1.373 244 M HN 0.379 nan 8.290 nan 0.000 0.393 245 A N 2.889 125.557 122.820 -0.252 0.000 2.195 245 A HA 0.161 4.481 4.320 0.000 0.000 0.210 245 A C 0.216 177.277 177.584 -0.872 0.000 1.165 245 A CA 0.538 52.178 52.037 -0.662 0.000 0.806 245 A CB -0.058 18.364 19.000 -0.962 0.000 0.847 245 A HN 0.849 nan 8.150 nan 0.000 0.482 246 Y N -0.374 119.900 120.300 -0.044 0.000 2.719 246 Y HA 0.276 4.827 4.550 0.000 0.000 0.251 246 Y C 0.663 176.610 175.900 0.079 0.000 1.159 246 Y CA -0.855 57.264 58.100 0.031 0.000 1.166 246 Y CB -0.081 38.472 38.460 0.154 0.000 1.219 246 Y HN 0.360 nan 8.280 nan 0.000 0.551 247 Q N 1.108 120.950 119.800 0.072 0.000 2.239 247 Q HA 0.263 4.603 4.340 0.000 0.000 0.286 247 Q C 1.262 177.307 176.000 0.076 0.000 1.102 247 Q CA 1.534 57.370 55.803 0.054 0.000 0.936 247 Q CB 0.145 28.865 28.738 -0.030 0.000 1.127 247 Q HN 0.796 nan 8.270 nan 0.000 0.380 248 G N 4.082 112.922 108.800 0.067 0.000 2.336 248 G HA2 -0.375 3.585 3.960 0.000 0.000 0.233 248 G HA3 -0.375 3.585 3.960 0.000 0.000 0.233 248 G C 0.288 175.212 174.900 0.040 0.000 1.053 248 G CA 0.312 45.410 45.100 -0.003 0.000 0.625 248 G HN 0.713 nan 8.290 nan 0.000 0.511 249 F N 2.462 122.404 119.950 -0.013 0.000 2.456 249 F HA 0.505 5.032 4.527 0.001 0.000 0.298 249 F C 2.553 178.371 175.800 0.030 0.000 1.104 249 F CA 1.784 59.790 58.000 0.008 0.000 1.435 249 F CB -0.116 38.942 39.000 0.096 0.000 1.078 249 F HN 0.386 nan 8.300 nan 0.000 0.546 250 A N -0.049 122.910 122.820 0.232 0.000 1.832 250 A HA -0.167 4.153 4.320 0.000 0.000 0.214 250 A C 2.274 179.857 177.584 -0.001 0.000 1.200 250 A CA 2.251 54.368 52.037 0.134 0.000 0.610 250 A CB -1.230 17.886 19.000 0.193 0.000 0.842 250 A HN 0.444 nan 8.150 nan 0.000 0.444 251 S N -3.694 112.007 115.700 0.001 0.000 2.520 251 S HA 0.444 4.914 4.470 0.000 0.000 0.219 251 S C 1.381 175.942 174.600 -0.066 0.000 1.028 251 S CA 1.111 59.295 58.200 -0.026 0.000 0.921 251 S CB 0.594 63.795 63.200 0.001 0.000 0.844 251 S HN 2.012 nan 8.310 nan 0.000 0.495 252 G N 0.902 109.652 108.800 -0.082 0.000 2.213 252 G HA2 -0.166 3.794 3.960 0.000 0.000 0.226 252 G HA3 -0.166 3.794 3.960 0.000 0.000 0.226 252 G C -0.336 174.505 174.900 -0.099 0.000 0.992 252 G CA 0.154 45.188 45.100 -0.110 0.000 0.632 252 G HN 0.602 nan 8.290 nan 0.000 0.511 253 D N 0.495 120.855 120.400 -0.066 0.000 2.454 253 D HA 0.524 5.165 4.640 0.000 0.000 0.247 253 D C 1.578 177.856 176.300 -0.036 0.000 1.129 253 D CA 0.390 54.356 54.000 -0.057 0.000 0.877 253 D CB 0.606 41.380 40.800 -0.043 0.000 1.082 253 D HN 0.195 nan 8.370 nan 0.000 0.537 254 G N 3.088 111.852 108.800 -0.059 0.000 2.505 254 G HA2 -0.294 3.666 3.960 0.000 0.000 0.220 254 G HA3 -0.294 3.666 3.960 0.000 0.000 0.220 254 G C 1.099 175.993 174.900 -0.011 0.000 1.145 254 G CA 0.665 45.742 45.100 -0.039 0.000 0.761 254 G HN 0.494 nan 8.290 nan 0.000 0.571 255 D N 0.103 120.501 120.400 -0.004 0.000 2.144 255 D HA -0.076 4.564 4.640 0.000 0.000 0.200 255 D C 2.248 178.597 176.300 0.082 0.000 0.978 255 D CA 1.055 55.072 54.000 0.027 0.000 0.833 255 D CB -0.085 40.733 40.800 0.030 0.000 0.961 255 D HN 0.444 nan 8.370 nan 0.000 0.470 256 K N 0.811 121.246 120.400 0.058 0.000 2.076 256 K HA -0.116 4.205 4.320 0.000 0.000 0.204 256 K C 1.259 177.922 176.600 0.105 0.000 1.051 256 K CA 1.002 57.331 56.287 0.070 0.000 0.949 256 K CB 0.240 32.743 32.500 0.004 0.000 0.726 256 K HN -0.156 nan 8.250 nan 0.000 0.443 257 D N 0.777 121.219 120.400 0.070 0.000 2.144 257 D HA -0.108 4.533 4.640 0.000 0.000 0.200 257 D C 1.587 177.913 176.300 0.043 0.000 0.978 257 D CA 1.267 55.316 54.000 0.083 0.000 0.833 257 D CB -0.061 40.786 40.800 0.078 0.000 0.961 257 D HN 0.357 nan 8.370 nan 0.000 0.470 258 A N -0.340 122.480 122.820 -0.001 0.000 2.206 258 A HA -0.034 4.286 4.320 0.000 0.000 0.211 258 A C 1.881 179.381 177.584 -0.139 0.000 1.158 258 A CA 0.106 52.079 52.037 -0.105 0.000 0.761 258 A CB -0.916 18.012 19.000 -0.121 0.000 0.801 258 A HN 0.313 nan 8.150 nan 0.000 0.473 259 W N 0.958 122.148 121.300 -0.183 0.000 2.317 259 W HA -0.294 4.366 4.660 0.000 0.000 0.318 259 W C 2.330 178.700 176.519 -0.249 0.000 1.227 259 W CA 2.741 59.985 57.345 -0.168 0.000 1.269 259 W CB -0.195 29.207 29.460 -0.096 0.000 1.155 259 W HN 0.346 nan 8.180 nan 0.000 0.484 260 A N -0.420 122.220 122.820 -0.299 0.000 1.902 260 A HA -0.181 4.140 4.320 0.000 0.000 0.217 260 A C 1.997 179.051 177.584 -0.883 0.000 1.181 260 A CA 2.359 53.940 52.037 -0.759 0.000 0.623 260 A CB -1.261 16.726 19.000 -1.689 0.000 0.818 260 A HN 0.205 nan 8.150 nan 0.000 0.443 261 V N 0.225 119.494 119.914 -1.074 0.000 2.255 261 V HA -0.331 3.789 4.120 0.000 0.000 0.247 261 V C 2.616 178.286 176.094 -0.706 0.000 1.051 261 V CA 2.424 63.945 62.300 -1.298 0.000 1.018 261 V CB -0.925 30.270 31.823 -1.047 0.000 0.641 261 V HN 0.560 nan 8.190 nan 0.000 0.445 262 R N -0.833 119.338 120.500 -0.549 0.000 2.127 262 R HA -0.212 4.128 4.340 0.000 0.000 0.238 262 R C 2.325 178.379 176.300 -0.410 0.000 1.134 262 R CA 1.857 57.703 56.100 -0.424 0.000 0.975 262 R CB -0.571 29.508 30.300 -0.370 0.000 0.865 262 R HN 0.668 nan 8.270 nan 0.000 0.447 263 H N 0.128 118.809 119.070 -0.648 0.000 2.326 263 H HA -0.105 4.451 4.556 0.000 0.000 0.301 263 H C 1.564 176.763 175.328 -0.215 0.000 1.081 263 H CA 1.707 57.404 56.048 -0.584 0.000 1.334 263 H CB -0.158 29.031 29.762 -0.955 0.000 1.385 263 H HN 0.033 nan 8.280 nan 0.000 0.504 264 F N 0.237 119.954 119.950 -0.389 0.000 2.126 264 F HA -0.157 4.370 4.527 0.001 0.000 0.299 264 F C 2.552 178.193 175.800 -0.265 0.000 1.096 264 F CA 1.361 59.214 58.000 -0.245 0.000 1.255 264 F CB -0.671 38.305 39.000 -0.039 0.000 0.997 264 F HN 0.205 nan 8.300 nan 0.000 0.479 265 I N -0.164 120.357 120.570 -0.082 0.000 2.226 265 I HA -0.274 3.897 4.170 0.000 0.000 0.245 265 I C 2.556 178.569 176.117 -0.173 0.000 1.100 265 I CA 1.689 62.910 61.300 -0.132 0.000 1.374 265 I CB -0.555 37.340 38.000 -0.175 0.000 1.057 265 I HN 0.185 nan 8.210 nan 0.000 0.413 266 E N 0.793 120.850 120.200 -0.238 0.000 2.204 266 E HA -0.250 4.100 4.350 0.000 0.000 0.195 266 E C 1.596 178.045 176.600 -0.253 0.000 0.990 266 E CA 0.982 57.243 56.400 -0.232 0.000 0.821 266 E CB 0.064 29.619 29.700 -0.242 0.000 0.750 266 E HN 0.451 nan 8.360 nan 0.000 0.477 267 Q N -0.316 119.279 119.800 -0.342 0.000 2.415 267 Q HA 0.066 4.407 4.340 0.000 0.000 0.206 267 Q C 0.937 176.826 176.000 -0.186 0.000 0.946 267 Q CA 0.804 56.422 55.803 -0.310 0.000 0.951 267 Q CB 0.515 28.984 28.738 -0.449 0.000 1.026 267 Q HN 0.517 nan 8.270 nan 0.000 0.510 268 G N 1.056 109.772 108.800 -0.141 0.000 2.136 268 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 268 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 268 G C 0.108 174.968 174.900 -0.067 0.000 0.989 268 G CA -0.068 44.979 45.100 -0.088 0.000 0.682 268 G HN 0.354 nan 8.290 nan 0.000 0.522 269 I N 0.859 121.387 120.570 -0.070 0.000 2.325 269 I HA 0.240 4.410 4.170 0.000 0.000 0.291 269 I C -0.254 175.843 176.117 -0.032 0.000 1.019 269 I CA -0.857 60.427 61.300 -0.027 0.000 1.302 269 I CB 1.062 39.088 38.000 0.044 0.000 1.401 269 I HN -0.086 nan 8.210 nan 0.000 0.485 270 N N 6.913 125.589 118.700 -0.040 0.000 2.719 270 N HA 0.160 4.900 4.740 0.000 0.000 0.243 270 N C -0.153 175.268 175.510 -0.148 0.000 1.104 270 N CA -0.202 52.824 53.050 -0.041 0.000 0.981 270 N CB 0.780 39.291 38.487 0.039 0.000 1.290 270 N HN 0.454 nan 8.380 nan 0.000 0.513 271 V N -0.312 119.507 119.914 -0.158 0.000 3.185 271 V HA 0.422 4.542 4.120 0.000 0.000 0.305 271 V C 0.978 176.941 176.094 -0.218 0.000 1.090 271 V CA -1.061 61.094 62.300 -0.242 0.000 1.107 271 V CB 0.610 32.414 31.823 -0.030 0.000 1.061 271 V HN 0.594 nan 8.190 nan 0.000 0.480 272 C N 3.557 122.722 119.300 -0.225 0.000 2.486 272 C HA 0.946 5.406 4.460 0.000 0.000 0.348 272 C C -0.529 174.235 174.990 -0.376 0.000 1.203 272 C CA -0.823 58.033 59.018 -0.270 0.000 1.911 272 C CB 0.758 28.451 27.740 -0.079 0.000 2.340 272 C HN 1.288 nan 8.230 nan 0.000 0.511 273 L N 1.639 122.551 121.223 -0.517 0.000 2.493 273 L HA 0.658 4.998 4.340 0.000 0.000 0.265 273 L C -0.963 175.773 176.870 -0.222 0.000 0.954 273 L CA -0.060 54.591 54.840 -0.314 0.000 0.844 273 L CB 1.367 43.261 42.059 -0.276 0.000 1.302 273 L HN 1.053 nan 8.230 nan 0.000 0.405 274 C N 3.667 122.952 119.300 -0.025 0.000 2.303 274 C HA 0.710 5.170 4.460 0.000 0.000 0.326 274 C C -0.000 175.001 174.990 0.018 0.000 1.285 274 C CA -0.530 58.561 59.018 0.123 0.000 1.675 274 C CB 0.844 28.727 27.740 0.239 0.000 2.289 274 C HN 0.788 nan 8.230 nan 0.000 0.512 275 Q N 1.206 121.010 119.800 0.007 0.000 2.301 275 Q HA 0.673 5.013 4.340 0.000 0.000 0.267 275 Q C -0.479 175.473 176.000 -0.081 0.000 1.035 275 Q CA -0.183 55.562 55.803 -0.097 0.000 0.856 275 Q CB 2.131 30.787 28.738 -0.136 0.000 1.337 275 Q HN 0.747 nan 8.270 nan 0.000 0.450 276 S N 0.519 116.074 115.700 -0.242 0.000 2.538 276 S HA 0.442 4.913 4.470 0.000 0.000 0.288 276 S C -1.168 173.217 174.600 -0.359 0.000 1.108 276 S CA -0.409 57.668 58.200 -0.205 0.000 0.971 276 S CB 0.582 63.611 63.200 -0.284 0.000 1.041 276 S HN 0.637 nan 8.310 nan 0.000 0.483 277 Y N 2.331 122.556 120.300 -0.125 0.000 2.555 277 Y HA 0.468 5.018 4.550 0.000 0.000 0.259 277 Y C 1.402 177.145 175.900 -0.262 0.000 1.179 277 Y CA 0.096 58.112 58.100 -0.140 0.000 1.230 277 Y CB -0.148 38.255 38.460 -0.095 0.000 1.146 277 Y HN 0.800 nan 8.280 nan 0.000 0.526 281 M N 0.479 120.214 119.600 0.224 0.000 2.333 281 M HA 0.383 4.864 4.480 0.000 0.000 0.257 281 M C 0.737 177.047 176.300 0.016 0.000 1.078 281 M CA 0.815 56.218 55.300 0.170 0.000 1.005 281 M CB 0.673 33.257 32.600 -0.027 0.000 1.444 281 M HN 0.413 nan 8.290 nan 0.000 0.496 282 G N 1.903 110.646 108.800 -0.095 0.000 2.198 282 G HA2 -0.243 3.717 3.960 0.000 0.000 0.260 282 G HA3 -0.243 3.717 3.960 0.000 0.000 0.260 282 G C 0.340 175.154 174.900 -0.144 0.000 1.025 282 G CA -0.029 44.995 45.100 -0.127 0.000 0.769 282 G HN 0.494 nan 8.290 nan 0.000 0.507 283 L N -0.368 120.704 121.223 -0.252 0.000 2.728 283 L HA 0.231 4.572 4.340 0.000 0.000 0.235 283 L C 2.260 179.074 176.870 -0.093 0.000 1.197 283 L CA -0.694 54.069 54.840 -0.129 0.000 0.992 283 L CB -0.527 41.459 42.059 -0.122 0.000 1.263 283 L HN 0.330 nan 8.230 nan 0.000 0.484 284 Y N 1.156 121.452 120.300 -0.006 0.000 1.949 284 Y HA -0.388 4.162 4.550 0.000 0.000 0.232 284 Y C 2.457 178.350 175.900 -0.012 0.000 1.205 284 Y CA 2.050 60.147 58.100 -0.005 0.000 1.037 284 Y CB -1.240 37.230 38.460 0.018 0.000 0.849 284 Y HN 0.284 nan 8.280 nan 0.000 0.517 285 G N -1.206 107.701 108.800 0.179 0.000 2.813 285 G HA2 -0.062 3.898 3.960 0.000 0.000 0.209 285 G HA3 -0.062 3.898 3.960 0.000 0.000 0.209 285 G C 1.287 176.200 174.900 0.021 0.000 1.150 285 G CA 0.375 45.524 45.100 0.081 0.000 0.785 285 G HN 0.262 nan 8.290 nan 0.000 0.535 286 E N 0.737 120.937 120.200 -0.000 0.000 2.347 286 E HA -0.016 4.334 4.350 0.000 0.000 0.196 286 E C 0.571 177.123 176.600 -0.080 0.000 1.008 286 E CA 0.073 56.442 56.400 -0.052 0.000 0.852 286 E CB -0.015 29.637 29.700 -0.080 0.000 0.783 286 E HN 0.194 nan 8.360 nan 0.000 0.505 287 R N -0.453 120.012 120.500 -0.060 0.000 2.994 287 R HA -0.122 4.218 4.340 0.000 0.000 0.267 287 R C -0.881 175.353 176.300 -0.111 0.000 0.914 287 R CA 0.191 56.248 56.100 -0.071 0.000 0.668 287 R CB -3.061 27.190 30.300 -0.081 0.000 1.524 287 R HN -0.080 nan 8.270 nan 0.000 0.478 288 V N 0.682 120.539 119.914 -0.095 0.000 2.357 288 V HA 0.874 4.994 4.120 0.000 0.000 0.284 288 V C 1.123 177.279 176.094 0.104 0.000 1.018 288 V CA 0.158 62.379 62.300 -0.131 0.000 0.841 288 V CB 2.001 33.688 31.823 -0.226 0.000 0.991 288 V HN 0.739 nan 8.190 nan 0.000 0.437 289 G N 2.977 111.870 108.800 0.155 0.000 2.645 289 G HA2 0.905 4.865 3.960 0.000 0.000 0.292 289 G HA3 0.905 4.865 3.960 0.000 0.000 0.292 289 G C -1.485 173.665 174.900 0.416 0.000 1.415 289 G CA -0.140 45.155 45.100 0.325 0.000 0.785 289 G HN 1.138 nan 8.290 nan 0.000 0.483 290 A N -0.954 122.077 122.820 0.352 0.000 2.589 290 A HA 0.732 5.052 4.320 0.000 0.000 0.296 290 A C -2.165 175.568 177.584 0.249 0.000 1.062 290 A CA -0.533 51.696 52.037 0.321 0.000 0.686 290 A CB 1.690 20.841 19.000 0.252 0.000 1.282 290 A HN 1.680 nan 8.150 nan 0.000 0.404 291 F N 1.577 121.572 119.950 0.076 0.000 2.493 291 F HA 0.726 5.254 4.527 0.001 0.000 0.329 291 F C -0.284 175.514 175.800 -0.004 0.000 1.126 291 F CA -0.048 57.964 58.000 0.020 0.000 0.937 291 F CB 2.178 41.201 39.000 0.038 0.000 1.146 291 F HN 0.480 nan 8.300 nan 0.000 0.442 292 T N 5.715 119.777 114.554 -0.819 0.000 2.841 292 T HA 0.618 4.969 4.350 0.000 0.000 0.283 292 T C -1.151 173.055 174.700 -0.823 0.000 1.000 292 T CA -0.605 61.134 62.100 -0.602 0.000 0.977 292 T CB 1.701 70.388 68.868 -0.303 0.000 0.979 292 T HN 0.338 nan 8.240 nan 0.000 0.446 293 V N 3.629 123.257 119.914 -0.476 0.000 2.407 293 V HA 0.362 4.482 4.120 0.000 0.000 0.291 293 V C -0.001 176.047 176.094 -0.077 0.000 1.018 293 V CA -0.896 61.241 62.300 -0.271 0.000 0.842 293 V CB 1.597 33.299 31.823 -0.202 0.000 0.996 293 V HN 0.752 nan 8.190 nan 0.000 0.426 294 V N 4.156 124.040 119.914 -0.049 0.000 2.488 294 V HA 0.364 4.484 4.120 0.000 0.000 0.277 294 V C 0.275 176.400 176.094 0.052 0.000 1.046 294 V CA -0.083 62.225 62.300 0.014 0.000 0.986 294 V CB 0.768 32.564 31.823 -0.046 0.000 0.989 294 V HN 1.024 nan 8.190 nan 0.000 0.475 295 C N 3.475 122.814 119.300 0.065 0.000 2.973 295 C HA 0.430 4.890 4.460 0.000 0.000 0.329 295 C C 1.703 176.728 174.990 0.057 0.000 1.327 295 C CA -0.998 58.064 59.018 0.073 0.000 1.632 295 C CB 1.943 29.719 27.740 0.059 0.000 2.098 295 C HN 1.002 nan 8.230 nan 0.000 0.469 296 K N 0.635 121.071 120.400 0.059 0.000 2.148 296 K HA -0.070 4.250 4.320 0.000 0.000 0.204 296 K C -0.037 176.582 176.600 0.031 0.000 1.050 296 K CA 2.119 58.432 56.287 0.044 0.000 0.942 296 K CB 0.031 32.561 32.500 0.050 0.000 0.724 296 K HN 0.905 nan 8.250 nan 0.000 0.446 297 D N -3.040 117.377 120.400 0.027 0.000 2.643 297 D HA 0.260 4.900 4.640 0.000 0.000 0.283 297 D C 0.020 176.319 176.300 -0.002 0.000 1.242 297 D CA -0.266 53.743 54.000 0.014 0.000 0.863 297 D CB 0.671 41.477 40.800 0.010 0.000 1.382 297 D HN -0.089 nan 8.370 nan 0.000 0.444 298 A N -0.414 122.395 122.820 -0.018 0.000 2.015 298 A HA -0.131 4.189 4.320 0.000 0.000 0.219 298 A C 1.646 179.199 177.584 -0.052 0.000 1.163 298 A CA 1.207 53.212 52.037 -0.053 0.000 0.646 298 A CB -0.604 18.363 19.000 -0.055 0.000 0.806 298 A HN 0.480 nan 8.150 nan 0.000 0.448 299 E N -0.313 119.870 120.200 -0.028 0.000 2.152 299 E HA -0.138 4.212 4.350 0.000 0.000 0.192 299 E C 1.864 178.453 176.600 -0.018 0.000 0.983 299 E CA 1.134 57.520 56.400 -0.024 0.000 0.818 299 E CB -0.251 29.441 29.700 -0.013 0.000 0.758 299 E HN 0.873 nan 8.360 nan 0.000 0.467 300 E N 0.514 120.710 120.200 -0.006 0.000 2.106 300 E HA -0.106 4.244 4.350 0.000 0.000 0.192 300 E C 1.876 178.470 176.600 -0.009 0.000 0.984 300 E CA 0.905 57.310 56.400 0.008 0.000 0.806 300 E CB 0.034 29.755 29.700 0.035 0.000 0.750 300 E HN 0.153 nan 8.360 nan 0.000 0.458 301 A N 1.187 123.984 122.820 -0.038 0.000 1.969 301 A HA -0.161 4.159 4.320 0.000 0.000 0.218 301 A C 1.989 179.521 177.584 -0.087 0.000 1.169 301 A CA 1.341 53.331 52.037 -0.078 0.000 0.635 301 A CB -0.256 18.657 19.000 -0.145 0.000 0.810 301 A HN 0.136 nan 8.150 nan 0.000 0.445 302 K N -0.695 119.661 120.400 -0.073 0.000 2.103 302 K HA -0.051 4.269 4.320 0.000 0.000 0.204 302 K C 2.308 178.881 176.600 -0.045 0.000 1.052 302 K CA 1.048 57.296 56.287 -0.065 0.000 0.945 302 K CB -0.130 32.337 32.500 -0.055 0.000 0.722 302 K HN 0.387 nan 8.250 nan 0.000 0.443 303 R N 0.518 120.997 120.500 -0.035 0.000 2.062 303 R HA -0.077 4.264 4.340 0.000 0.000 0.231 303 R C 2.351 178.628 176.300 -0.039 0.000 1.136 303 R CA 1.166 57.246 56.100 -0.033 0.000 0.948 303 R CB -0.464 29.820 30.300 -0.027 0.000 0.845 303 R HN -0.026 nan 8.270 nan 0.000 0.430 304 V N 1.415 121.314 119.914 -0.024 0.000 2.332 304 V HA -0.269 3.852 4.120 0.000 0.000 0.248 304 V C 2.358 178.431 176.094 -0.036 0.000 1.055 304 V CA 2.000 64.297 62.300 -0.005 0.000 1.038 304 V CB -0.544 31.271 31.823 -0.014 0.000 0.651 304 V HN 0.435 nan 8.190 nan 0.000 0.450 305 E N 0.677 120.846 120.200 -0.052 0.000 2.110 305 E HA -0.239 4.112 4.350 0.000 0.000 0.193 305 E C 2.347 178.944 176.600 -0.004 0.000 0.988 305 E CA 1.651 58.027 56.400 -0.040 0.000 0.804 305 E CB -0.102 29.561 29.700 -0.062 0.000 0.745 305 E HN 0.760 nan 8.360 nan 0.000 0.458 306 S N 0.166 115.863 115.700 -0.006 0.000 2.382 306 S HA -0.160 4.310 4.470 0.000 0.000 0.228 306 S C 1.900 176.527 174.600 0.045 0.000 1.027 306 S CA 0.809 59.015 58.200 0.009 0.000 0.991 306 S CB -0.127 63.072 63.200 -0.000 0.000 0.823 306 S HN 0.232 nan 8.310 nan 0.000 0.469 307 Q N 0.928 120.766 119.800 0.063 0.000 2.245 307 Q HA 0.249 4.589 4.340 0.000 0.000 0.201 307 Q C 2.283 178.450 176.000 0.278 0.000 0.955 307 Q CA 0.644 56.545 55.803 0.162 0.000 0.870 307 Q CB -0.473 28.271 28.738 0.011 0.000 0.945 307 Q HN 0.572 nan 8.270 nan 0.000 0.461 308 L N 0.336 121.673 121.223 0.190 0.000 2.109 308 L HA -0.144 4.196 4.340 0.000 0.000 0.207 308 L C 2.294 179.225 176.870 0.102 0.000 1.086 308 L CA 1.051 55.990 54.840 0.165 0.000 0.760 308 L CB -0.197 41.907 42.059 0.075 0.000 0.910 308 L HN 0.104 nan 8.230 nan 0.000 0.437 309 K N 0.239 120.678 120.400 0.065 0.000 2.097 309 K HA -0.109 4.212 4.320 0.000 0.000 0.205 309 K C 2.017 178.623 176.600 0.011 0.000 1.050 309 K CA 1.235 57.535 56.287 0.021 0.000 0.938 309 K CB -0.114 32.392 32.500 0.010 0.000 0.718 309 K HN 0.209 nan 8.250 nan 0.000 0.442 310 I N 0.866 121.468 120.570 0.053 0.000 2.493 310 I HA -0.255 3.915 4.170 0.000 0.000 0.254 310 I C 1.871 178.014 176.117 0.044 0.000 1.160 310 I CA 1.019 62.349 61.300 0.050 0.000 1.445 310 I CB -0.020 38.035 38.000 0.091 0.000 1.086 310 I HN 0.127 nan 8.210 nan 0.000 0.433 311 L N -0.263 121.007 121.223 0.078 0.000 2.162 311 L HA -0.074 4.266 4.340 0.000 0.000 0.205 311 L C 2.360 179.201 176.870 -0.048 0.000 1.086 311 L CA 0.963 55.835 54.840 0.053 0.000 0.778 311 L CB -0.193 41.949 42.059 0.137 0.000 0.928 311 L HN 0.127 nan 8.230 nan 0.000 0.446 312 I N -0.406 120.110 120.570 -0.091 0.000 2.202 312 I HA -0.285 3.885 4.170 0.000 0.000 0.242 312 I C 2.759 178.624 176.117 -0.419 0.000 1.091 312 I CA 1.035 62.163 61.300 -0.288 0.000 1.368 312 I CB -0.215 37.649 38.000 -0.226 0.000 1.058 312 I HN 0.179 nan 8.210 nan 0.000 0.410 313 R N 1.180 121.533 120.500 -0.246 0.000 2.113 313 R HA -0.186 4.154 4.340 0.000 0.000 0.244 313 R C -0.868 175.313 176.300 -0.200 0.000 1.142 313 R CA 2.032 58.000 56.100 -0.219 0.000 0.953 313 R CB -1.115 29.108 30.300 -0.129 0.000 0.860 313 R HN 0.265 nan 8.270 nan 0.000 0.438 314 P HA 0.034 nan 4.420 nan 0.000 0.249 314 P C 0.513 177.754 177.300 -0.097 0.000 1.229 314 P CA 0.690 63.729 63.100 -0.101 0.000 0.788 314 P CB 0.185 31.848 31.700 -0.061 0.000 1.072 315 L N -1.241 119.879 121.223 -0.172 0.000 2.102 315 L HA -0.004 4.336 4.340 0.000 0.000 0.202 315 L C 1.456 178.338 176.870 0.020 0.000 1.076 315 L CA 1.316 56.110 54.840 -0.077 0.000 0.761 315 L CB -0.379 41.664 42.059 -0.026 0.000 0.921 315 L HN 0.062 nan 8.230 nan 0.000 0.444 316 Y N -6.024 114.266 120.300 -0.016 0.000 3.024 316 Y HA 0.401 4.951 4.550 0.000 0.000 0.283 316 Y C 1.041 176.921 175.900 -0.032 0.000 1.040 316 Y CA -0.097 57.992 58.100 -0.017 0.000 1.283 316 Y CB -0.363 38.092 38.460 -0.008 0.000 1.367 316 Y HN -0.046 nan 8.280 nan 0.000 0.589 317 S N 0.719 116.256 115.700 -0.272 0.000 1.637 317 S HA -0.359 4.111 4.470 0.000 0.000 0.232 317 S C 0.033 174.529 174.600 -0.173 0.000 0.808 317 S CA 2.284 60.355 58.200 -0.214 0.000 1.437 317 S CB -1.482 61.612 63.200 -0.177 0.000 1.838 317 S HN 0.995 nan 8.310 nan 0.000 0.525 318 N N 0.696 119.414 118.700 0.029 0.000 2.745 318 N HA 0.633 5.374 4.740 0.000 0.000 0.256 318 N C -3.635 172.068 175.510 0.321 0.000 1.268 318 N CA -1.595 51.530 53.050 0.125 0.000 0.887 318 N CB 1.309 39.801 38.487 0.009 0.000 1.575 318 N HN 0.189 nan 8.380 nan 0.000 0.496 319 P HA 0.420 nan 4.420 nan 0.000 0.282 319 P C -2.666 174.656 177.300 0.037 0.000 1.259 319 P CA -1.368 61.814 63.100 0.137 0.000 0.826 319 P CB -0.010 31.753 31.700 0.106 0.000 1.064 320 P HA -0.007 nan 4.420 nan 0.000 0.265 320 P C 0.731 177.976 177.300 -0.091 0.000 1.193 320 P CA -0.158 62.906 63.100 -0.060 0.000 0.765 320 P CB 0.546 32.187 31.700 -0.099 0.000 0.823 321 L N 3.886 125.068 121.223 -0.068 0.000 2.072 321 L HA -0.092 4.248 4.340 0.000 0.000 0.205 321 L C 2.170 178.967 176.870 -0.122 0.000 1.079 321 L CA 1.815 56.604 54.840 -0.084 0.000 0.752 321 L CB -1.745 40.283 42.059 -0.051 0.000 0.906 321 L HN 0.360 nan 8.230 nan 0.000 0.436 322 N N -0.852 117.781 118.700 -0.112 0.000 2.058 322 N HA -0.140 4.600 4.740 0.000 0.000 0.191 322 N C 1.873 177.289 175.510 -0.156 0.000 1.037 322 N CA 1.658 54.641 53.050 -0.112 0.000 0.848 322 N CB -0.468 37.967 38.487 -0.087 0.000 1.021 322 N HN 0.330 nan 8.380 nan 0.000 0.422 323 G N -0.372 108.315 108.800 -0.189 0.000 2.421 323 G HA2 -0.191 3.770 3.960 0.000 0.000 0.216 323 G HA3 -0.191 3.770 3.960 0.000 0.000 0.216 323 G C 1.539 176.221 174.900 -0.364 0.000 1.171 323 G CA 0.954 45.907 45.100 -0.245 0.000 0.775 323 G HN 0.492 nan 8.290 nan 0.000 0.543 324 A N 0.426 122.965 122.820 -0.468 0.000 1.972 324 A HA 0.040 4.360 4.320 0.000 0.000 0.219 324 A C 2.403 179.776 177.584 -0.353 0.000 1.169 324 A CA 1.580 53.198 52.037 -0.698 0.000 0.635 324 A CB -0.361 18.185 19.000 -0.757 0.000 0.810 324 A HN 0.349 nan 8.150 nan 0.000 0.446 325 R N -0.607 119.755 120.500 -0.229 0.000 2.081 325 R HA -0.050 4.290 4.340 0.000 0.000 0.235 325 R C 1.983 178.199 176.300 -0.140 0.000 1.131 325 R CA 1.623 57.640 56.100 -0.138 0.000 0.960 325 R CB -0.429 29.806 30.300 -0.107 0.000 0.856 325 R HN 0.594 nan 8.270 nan 0.000 0.436 326 I N 0.308 120.775 120.570 -0.171 0.000 2.113 326 I HA -0.296 3.874 4.170 0.000 0.000 0.238 326 I C 2.618 178.606 176.117 -0.215 0.000 1.070 326 I CA 1.410 62.607 61.300 -0.171 0.000 1.332 326 I CB -0.494 37.403 38.000 -0.172 0.000 1.044 326 I HN 0.208 nan 8.210 nan 0.000 0.402 327 A N 0.872 123.519 122.820 -0.287 0.000 1.873 327 A HA -0.266 4.054 4.320 0.000 0.000 0.218 327 A C 2.555 180.012 177.584 -0.212 0.000 1.193 327 A CA 2.317 54.142 52.037 -0.353 0.000 0.629 327 A CB -1.172 17.534 19.000 -0.489 0.000 0.826 327 A HN 0.465 nan 8.150 nan 0.000 0.447 328 A N -1.262 121.525 122.820 -0.056 0.000 1.948 328 A HA -0.155 4.166 4.320 0.000 0.000 0.220 328 A C 2.291 179.837 177.584 -0.064 0.000 1.177 328 A CA 2.548 54.578 52.037 -0.011 0.000 0.636 328 A CB -1.279 17.751 19.000 0.050 0.000 0.815 328 A HN 0.490 nan 8.150 nan 0.000 0.449 329 T N -0.069 114.433 114.554 -0.086 0.000 2.812 329 T HA 0.001 4.351 4.350 0.000 0.000 0.264 329 T C 1.820 176.475 174.700 -0.074 0.000 1.042 329 T CA 1.229 63.288 62.100 -0.069 0.000 1.140 329 T CB -0.335 68.492 68.868 -0.069 0.000 0.870 329 T HN 0.424 nan 8.240 nan 0.000 0.445 330 I N 0.977 121.471 120.570 -0.127 0.000 2.127 330 I HA -0.167 4.003 4.170 0.000 0.000 0.241 330 I C 2.182 178.251 176.117 -0.080 0.000 1.075 330 I CA 1.473 62.695 61.300 -0.130 0.000 1.334 330 I CB -0.359 37.458 38.000 -0.306 0.000 1.040 330 I HN 0.198 nan 8.210 nan 0.000 0.405 331 L N -0.013 121.135 121.223 -0.126 0.000 2.217 331 L HA -0.116 4.224 4.340 0.000 0.000 0.211 331 L C 2.337 179.203 176.870 -0.007 0.000 1.107 331 L CA 1.505 56.314 54.840 -0.052 0.000 0.783 331 L CB -0.740 41.265 42.059 -0.090 0.000 0.919 331 L HN 0.420 nan 8.230 nan 0.000 0.442 332 T N -5.026 109.515 114.554 -0.021 0.000 3.086 332 T HA 0.057 4.407 4.350 0.000 0.000 0.250 332 T C 0.721 175.423 174.700 0.003 0.000 1.074 332 T CA -0.095 62.000 62.100 -0.008 0.000 0.988 332 T CB 0.137 68.996 68.868 -0.014 0.000 0.988 332 T HN 0.108 nan 8.240 nan 0.000 0.530 333 S N 1.586 117.292 115.700 0.010 0.000 2.474 333 S HA 0.493 4.963 4.470 0.000 0.000 0.321 333 S C -2.046 172.577 174.600 0.037 0.000 1.080 333 S CA -1.527 56.683 58.200 0.018 0.000 1.106 333 S CB 1.706 64.913 63.200 0.012 0.000 0.984 333 S HN -0.082 nan 8.310 nan 0.000 0.464 334 P HA -0.115 nan 4.420 nan 0.000 0.215 334 P C 0.754 178.083 177.300 0.049 0.000 1.157 334 P CA 1.223 64.347 63.100 0.041 0.000 0.874 334 P CB 0.128 31.844 31.700 0.027 0.000 0.790 335 D N -0.812 119.612 120.400 0.040 0.000 2.087 335 D HA -0.139 4.501 4.640 0.000 0.000 0.192 335 D C 2.101 178.439 176.300 0.064 0.000 0.993 335 D CA 1.096 55.122 54.000 0.044 0.000 0.828 335 D CB -0.997 39.823 40.800 0.033 0.000 0.968 335 D HN 0.100 nan 8.370 nan 0.000 0.448 336 L N 0.344 121.607 121.223 0.066 0.000 2.017 336 L HA -0.172 4.168 4.340 0.000 0.000 0.208 336 L C 2.671 179.638 176.870 0.161 0.000 1.073 336 L CA 1.067 55.961 54.840 0.091 0.000 0.745 336 L CB -0.206 41.886 42.059 0.055 0.000 0.894 336 L HN 0.012 nan 8.230 nan 0.000 0.432 337 R N 0.393 120.989 120.500 0.159 0.000 2.083 337 R HA -0.250 4.090 4.340 0.000 0.000 0.237 337 R C 2.402 178.853 176.300 0.252 0.000 1.137 337 R CA 1.890 58.153 56.100 0.272 0.000 0.951 337 R CB -0.178 30.245 30.300 0.205 0.000 0.851 337 R HN 0.205 nan 8.270 nan 0.000 0.434 338 K N 0.414 120.894 120.400 0.135 0.000 2.057 338 K HA -0.251 4.070 4.320 0.000 0.000 0.207 338 K C 2.131 178.769 176.600 0.065 0.000 1.049 338 K CA 1.926 58.257 56.287 0.073 0.000 0.931 338 K CB -0.104 32.425 32.500 0.047 0.000 0.714 338 K HN 0.331 nan 8.250 nan 0.000 0.440 339 Q N -0.438 119.421 119.800 0.099 0.000 2.084 339 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 339 Q C 1.925 178.001 176.000 0.127 0.000 0.978 339 Q CA 1.815 57.676 55.803 0.096 0.000 0.844 339 Q CB -0.326 28.473 28.738 0.102 0.000 0.898 339 Q HN 0.515 nan 8.270 nan 0.000 0.426 340 W N 1.132 122.446 121.300 0.024 0.000 2.355 340 W HA -0.186 4.474 4.660 0.001 0.000 0.309 340 W C 1.469 178.009 176.519 0.036 0.000 1.206 340 W CA 1.406 58.769 57.345 0.030 0.000 1.284 340 W CB -0.538 28.939 29.460 0.029 0.000 1.145 340 W HN 0.146 nan 8.180 nan 0.000 0.502 341 L N 0.987 121.957 121.223 -0.422 0.000 2.127 341 L HA -0.267 4.073 4.340 0.000 0.000 0.211 341 L C 2.875 179.551 176.870 -0.324 0.000 1.089 341 L CA 2.069 56.558 54.840 -0.585 0.000 0.757 341 L CB -1.008 40.835 42.059 -0.361 0.000 0.899 341 L HN 0.305 nan 8.230 nan 0.000 0.434 342 Q N -0.220 119.481 119.800 -0.164 0.000 2.331 342 Q HA -0.165 4.176 4.340 0.000 0.000 0.203 342 Q C 1.528 177.479 176.000 -0.082 0.000 0.944 342 Q CA 0.941 56.681 55.803 -0.104 0.000 0.892 342 Q CB -0.103 28.605 28.738 -0.050 0.000 0.983 342 Q HN 0.525 nan 8.270 nan 0.000 0.482 343 E N 0.988 121.154 120.200 -0.057 0.000 2.072 343 E HA -0.109 4.241 4.350 0.000 0.000 0.191 343 E C 2.125 178.700 176.600 -0.042 0.000 0.985 343 E CA 1.353 57.768 56.400 0.026 0.000 0.801 343 E CB 0.086 29.877 29.700 0.151 0.000 0.750 343 E HN 0.144 nan 8.360 nan 0.000 0.452 344 V N 1.736 121.529 119.914 -0.201 0.000 2.392 344 V HA -0.295 3.826 4.120 0.000 0.000 0.249 344 V C 2.343 178.320 176.094 -0.195 0.000 1.059 344 V CA 1.919 64.094 62.300 -0.208 0.000 1.051 344 V CB -0.430 31.127 31.823 -0.443 0.000 0.658 344 V HN 0.212 nan 8.190 nan 0.000 0.455 345 K N 0.297 120.581 120.400 -0.193 0.000 2.097 345 K HA -0.106 4.214 4.320 0.000 0.000 0.205 345 K C 2.195 178.711 176.600 -0.141 0.000 1.050 345 K CA 1.439 57.630 56.287 -0.159 0.000 0.938 345 K CB -0.540 31.880 32.500 -0.134 0.000 0.718 345 K HN 0.472 nan 8.250 nan 0.000 0.442 346 G N 1.367 110.099 108.800 -0.113 0.000 2.440 346 G HA2 -0.266 3.694 3.960 0.000 0.000 0.218 346 G HA3 -0.266 3.694 3.960 0.000 0.000 0.218 346 G C 1.462 176.273 174.900 -0.148 0.000 1.154 346 G CA 1.065 46.105 45.100 -0.099 0.000 0.767 346 G HN 0.243 nan 8.290 nan 0.000 0.552 347 M N 0.794 120.249 119.600 -0.241 0.000 2.099 347 M HA 0.049 4.529 4.480 0.000 0.000 0.262 347 M C 3.072 179.119 176.300 -0.422 0.000 1.067 347 M CA 1.372 56.393 55.300 -0.464 0.000 1.124 347 M CB -0.308 31.790 32.600 -0.837 0.000 1.353 347 M HN 0.277 nan 8.290 nan 0.000 0.410 348 A N 0.401 122.963 122.820 -0.430 0.000 1.940 348 A HA -0.196 4.125 4.320 0.000 0.000 0.219 348 A C 1.740 179.193 177.584 -0.218 0.000 1.176 348 A CA 2.116 53.925 52.037 -0.382 0.000 0.631 348 A CB -0.651 18.184 19.000 -0.275 0.000 0.814 348 A HN 0.391 nan 8.150 nan 0.000 0.446 349 D N -1.056 119.247 120.400 -0.161 0.000 2.110 349 D HA -0.083 4.557 4.640 0.000 0.000 0.202 349 D C 2.097 178.351 176.300 -0.077 0.000 0.975 349 D CA 0.998 54.936 54.000 -0.104 0.000 0.839 349 D CB -0.389 40.359 40.800 -0.085 0.000 0.996 349 D HN 0.433 nan 8.370 nan 0.000 0.464 350 R N 0.589 121.055 120.500 -0.058 0.000 2.119 350 R HA -0.170 4.171 4.340 0.000 0.000 0.246 350 R C 2.040 178.325 176.300 -0.024 0.000 1.146 350 R CA 1.096 57.184 56.100 -0.019 0.000 0.962 350 R CB -0.170 30.156 30.300 0.043 0.000 0.863 350 R HN 0.133 nan 8.270 nan 0.000 0.442 351 I N 0.759 121.307 120.570 -0.037 0.000 2.226 351 I HA -0.257 3.913 4.170 0.000 0.000 0.245 351 I C 2.391 178.469 176.117 -0.066 0.000 1.100 351 I CA 1.255 62.520 61.300 -0.059 0.000 1.374 351 I CB -0.899 37.030 38.000 -0.120 0.000 1.057 351 I HN 0.253 nan 8.210 nan 0.000 0.413 352 I N 0.260 120.784 120.570 -0.075 0.000 2.179 352 I HA -0.329 3.841 4.170 0.000 0.000 0.242 352 I C 2.843 178.932 176.117 -0.048 0.000 1.088 352 I CA 1.570 62.835 61.300 -0.058 0.000 1.357 352 I CB -0.334 37.630 38.000 -0.061 0.000 1.051 352 I HN 0.188 nan 8.210 nan 0.000 0.409 353 S N 0.607 116.279 115.700 -0.048 0.000 2.365 353 S HA -0.240 4.230 4.470 0.000 0.000 0.225 353 S C 2.159 176.732 174.600 -0.045 0.000 1.039 353 S CA 1.540 59.715 58.200 -0.043 0.000 1.033 353 S CB -0.097 63.078 63.200 -0.041 0.000 0.887 353 S HN 0.241 nan 8.310 nan 0.000 0.447 354 M N 0.864 120.436 119.600 -0.048 0.000 2.213 354 M HA -0.003 4.477 4.480 0.000 0.000 0.263 354 M C 2.219 178.483 176.300 -0.060 0.000 1.062 354 M CA 1.288 56.556 55.300 -0.053 0.000 1.105 354 M CB -1.333 31.234 32.600 -0.055 0.000 1.385 354 M HN 0.372 nan 8.290 nan 0.000 0.417 355 R N -0.274 120.194 120.500 -0.053 0.000 2.073 355 R HA -0.129 4.211 4.340 0.000 0.000 0.234 355 R C 2.476 178.743 176.300 -0.055 0.000 1.134 355 R CA 2.135 58.204 56.100 -0.052 0.000 0.952 355 R CB -0.723 29.557 30.300 -0.033 0.000 0.850 355 R HN 0.528 nan 8.270 nan 0.000 0.433 356 T N -0.469 114.058 114.554 -0.045 0.000 2.732 356 T HA -0.144 4.206 4.350 0.000 0.000 0.261 356 T C 1.895 176.567 174.700 -0.048 0.000 1.040 356 T CA 1.047 63.123 62.100 -0.039 0.000 1.145 356 T CB -0.061 68.790 68.868 -0.029 0.000 0.866 356 T HN 0.226 nan 8.240 nan 0.000 0.427 357 Q N 0.296 120.066 119.800 -0.050 0.000 2.096 357 Q HA -0.145 4.195 4.340 0.000 0.000 0.208 357 Q C 2.372 178.325 176.000 -0.079 0.000 0.993 357 Q CA 1.906 57.676 55.803 -0.055 0.000 0.862 357 Q CB -0.524 28.186 28.738 -0.048 0.000 0.915 357 Q HN 0.478 nan 8.270 nan 0.000 0.416 358 L N 0.322 121.485 121.223 -0.101 0.000 2.012 358 L HA -0.181 4.159 4.340 0.000 0.000 0.210 358 L C 2.178 178.931 176.870 -0.195 0.000 1.073 358 L CA 1.522 56.267 54.840 -0.157 0.000 0.748 358 L CB -0.509 41.440 42.059 -0.184 0.000 0.891 358 L HN -0.005 nan 8.230 nan 0.000 0.431 359 V N -0.249 119.576 119.914 -0.148 0.000 2.295 359 V HA -0.277 3.843 4.120 0.000 0.000 0.246 359 V C 2.724 178.781 176.094 -0.063 0.000 1.049 359 V CA 1.819 64.053 62.300 -0.110 0.000 1.024 359 V CB -1.143 30.663 31.823 -0.028 0.000 0.648 359 V HN 0.746 nan 8.190 nan 0.000 0.447 360 S N 0.492 116.162 115.700 -0.051 0.000 2.368 360 S HA -0.258 4.212 4.470 0.000 0.000 0.225 360 S C 1.731 176.302 174.600 -0.048 0.000 1.030 360 S CA 2.015 60.194 58.200 -0.034 0.000 0.999 360 S CB -0.932 62.251 63.200 -0.028 0.000 0.844 360 S HN 0.689 nan 8.310 nan 0.000 0.459 361 N N 1.221 119.879 118.700 -0.071 0.000 2.244 361 N HA 0.144 4.884 4.740 0.000 0.000 0.183 361 N C 1.669 177.122 175.510 -0.094 0.000 1.016 361 N CA 0.970 53.977 53.050 -0.072 0.000 0.866 361 N CB -0.312 38.133 38.487 -0.071 0.000 0.980 361 N HN 0.331 nan 8.380 nan 0.000 0.430 362 L N 0.671 121.813 121.223 -0.136 0.000 2.093 362 L HA -0.128 4.212 4.340 0.000 0.000 0.208 362 L C 2.178 179.015 176.870 -0.055 0.000 1.085 362 L CA 1.071 55.826 54.840 -0.142 0.000 0.755 362 L CB -0.151 41.712 42.059 -0.326 0.000 0.904 362 L HN 0.095 nan 8.230 nan 0.000 0.435 363 K N 0.294 120.688 120.400 -0.010 0.000 1.969 363 K HA -0.246 4.074 4.320 0.000 0.000 0.216 363 K C 2.089 178.657 176.600 -0.053 0.000 1.048 363 K CA 1.622 57.907 56.287 -0.004 0.000 0.948 363 K CB -0.201 32.308 32.500 0.016 0.000 0.726 363 K HN 0.004 nan 8.250 nan 0.000 0.442 364 K N 0.679 121.051 120.400 -0.047 0.000 2.148 364 K HA -0.280 4.040 4.320 0.000 0.000 0.213 364 K C 1.815 178.375 176.600 -0.067 0.000 1.050 364 K CA 1.905 58.164 56.287 -0.046 0.000 0.932 364 K CB 0.019 32.498 32.500 -0.035 0.000 0.717 364 K HN 0.153 nan 8.250 nan 0.000 0.462 365 E N -1.498 118.634 120.200 -0.113 0.000 2.208 365 E HA -0.070 4.280 4.350 0.000 0.000 0.193 365 E C 1.222 177.615 176.600 -0.344 0.000 0.988 365 E CA 1.186 57.483 56.400 -0.172 0.000 0.828 365 E CB 0.382 29.955 29.700 -0.211 0.000 0.763 365 E HN 0.636 nan 8.360 nan 0.000 0.478 366 G N 1.263 109.858 108.800 -0.342 0.000 2.159 366 G HA2 -0.207 3.753 3.960 0.000 0.000 0.170 366 G HA3 -0.207 3.753 3.960 0.000 0.000 0.170 366 G C 0.298 175.043 174.900 -0.257 0.000 1.007 366 G CA 0.338 45.289 45.100 -0.248 0.000 0.672 366 G HN 0.219 nan 8.290 nan 0.000 0.507 367 S N 0.199 115.716 115.700 -0.306 0.000 2.562 367 S HA 0.516 4.987 4.470 0.000 0.000 0.281 367 S C 1.779 176.396 174.600 0.028 0.000 1.333 367 S CA 0.869 59.101 58.200 0.053 0.000 1.052 367 S CB 0.865 64.319 63.200 0.423 0.000 0.884 367 S HN 1.179 nan 8.310 nan 0.000 0.506 368 S N 2.929 118.567 115.700 -0.103 0.000 2.483 368 S HA 0.135 4.605 4.470 0.000 0.000 0.221 368 S C 0.280 174.732 174.600 -0.248 0.000 1.030 368 S CA -0.085 57.999 58.200 -0.193 0.000 0.925 368 S CB -0.480 62.562 63.200 -0.262 0.000 0.795 368 S HN 0.857 nan 8.310 nan 0.000 0.511 369 H N 2.530 121.510 119.070 -0.151 0.000 2.790 369 H HA 0.324 4.880 4.556 0.001 0.000 0.358 369 H C 0.249 175.309 175.328 -0.446 0.000 1.103 369 H CA -0.232 55.571 56.048 -0.409 0.000 1.426 369 H CB 0.133 29.412 29.762 -0.805 0.000 1.424 369 H HN 0.132 nan 8.280 nan 0.000 0.599 370 N N 2.251 120.840 118.700 -0.185 0.000 2.438 370 N HA -0.063 4.677 4.740 0.000 0.000 0.267 370 N C -0.825 174.632 175.510 -0.089 0.000 1.222 370 N CA 0.062 53.060 53.050 -0.087 0.000 0.930 370 N CB 0.184 38.661 38.487 -0.016 0.000 1.083 370 N HN 0.602 nan 8.380 nan 0.000 0.476 371 W N 1.593 122.947 121.300 0.090 0.000 2.818 371 W HA 0.156 4.816 4.660 0.000 0.000 0.403 371 W C 1.399 177.819 176.519 -0.164 0.000 0.991 371 W CA -0.451 56.845 57.345 -0.082 0.000 1.925 371 W CB 0.297 29.700 29.460 -0.095 0.000 1.166 371 W HN 0.640 nan 8.180 nan 0.000 0.605 372 Q N 0.106 120.014 119.800 0.179 0.000 2.508 372 Q HA -0.225 4.115 4.340 0.000 0.000 0.214 372 Q C 1.809 177.886 176.000 0.128 0.000 0.979 372 Q CA 1.647 57.523 55.803 0.122 0.000 0.911 372 Q CB -0.597 28.204 28.738 0.106 0.000 0.969 372 Q HN 0.493 nan 8.270 nan 0.000 0.504 373 H N 0.583 119.754 119.070 0.168 0.000 2.403 373 H HA 0.048 4.604 4.556 0.000 0.000 0.298 373 H C 1.824 177.259 175.328 0.177 0.000 1.059 373 H CA 0.781 56.927 56.048 0.163 0.000 1.363 373 H CB -0.413 29.455 29.762 0.176 0.000 1.410 373 H HN 0.308 nan 8.280 nan 0.000 0.528 374 I N 1.139 121.596 120.570 -0.188 0.000 2.623 374 I HA -0.209 3.961 4.170 0.000 0.000 0.261 374 I C 1.891 178.013 176.117 0.009 0.000 1.204 374 I CA 1.567 62.831 61.300 -0.060 0.000 1.444 374 I CB -0.188 37.725 38.000 -0.145 0.000 1.094 374 I HN 0.298 nan 8.210 nan 0.000 0.451 375 T N -1.220 113.349 114.554 0.026 0.000 2.978 375 T HA 0.008 4.358 4.350 0.000 0.000 0.248 375 T C 1.332 176.060 174.700 0.046 0.000 1.018 375 T CA 0.134 62.250 62.100 0.026 0.000 1.026 375 T CB 0.168 69.045 68.868 0.015 0.000 1.032 375 T HN 0.188 nan 8.240 nan 0.000 0.485 376 D N 1.568 122.014 120.400 0.077 0.000 2.194 376 D HA 0.053 4.693 4.640 0.000 0.000 0.204 376 D C 0.940 177.294 176.300 0.088 0.000 0.964 376 D CA 0.561 54.607 54.000 0.077 0.000 0.846 376 D CB -0.005 40.853 40.800 0.096 0.000 0.962 376 D HN 0.503 nan 8.370 nan 0.000 0.490 377 Q N 0.229 120.103 119.800 0.123 0.000 2.392 377 Q HA 0.341 4.681 4.340 0.000 0.000 0.262 377 Q C -0.172 175.886 176.000 0.097 0.000 1.003 377 Q CA 0.380 56.266 55.803 0.138 0.000 0.888 377 Q CB 1.395 30.250 28.738 0.194 0.000 1.260 377 Q HN 0.122 nan 8.270 nan 0.000 0.435 378 I N 1.077 121.710 120.570 0.104 0.000 2.498 378 I HA 0.587 4.758 4.170 0.000 0.000 0.290 378 I C 0.316 176.468 176.117 0.058 0.000 1.032 378 I CA -0.177 61.167 61.300 0.073 0.000 1.073 378 I CB 1.915 39.968 38.000 0.089 0.000 1.251 378 I HN 0.832 nan 8.210 nan 0.000 0.426 379 G N 5.020 113.822 108.800 0.004 0.000 2.549 379 G HA2 -0.201 3.759 3.960 0.000 0.000 0.404 379 G HA3 -0.201 3.759 3.960 0.000 0.000 0.404 379 G C 0.223 175.083 174.900 -0.067 0.000 1.292 379 G CA -0.063 45.012 45.100 -0.042 0.000 0.935 379 G HN 0.849 nan 8.290 nan 0.000 0.512 380 M N -0.978 118.554 119.600 -0.114 0.000 2.630 380 M HA 0.463 4.944 4.480 0.000 0.000 0.254 380 M C -0.102 175.950 176.300 -0.413 0.000 1.092 380 M CA 0.966 56.130 55.300 -0.227 0.000 1.087 380 M CB -0.065 32.446 32.600 -0.149 0.000 1.453 380 M HN 0.281 nan 8.290 nan 0.000 0.509 381 F N 0.595 120.570 119.950 0.041 0.000 2.443 381 F HA 0.490 5.018 4.527 0.000 0.000 0.335 381 F C -0.223 175.651 175.800 0.123 0.000 1.104 381 F CA -1.331 56.720 58.000 0.086 0.000 1.013 381 F CB 1.492 40.547 39.000 0.091 0.000 1.136 381 F HN 0.020 nan 8.300 nan 0.000 0.470 382 C N 5.133 124.650 119.300 0.361 0.000 2.364 382 C HA 0.608 5.068 4.460 0.000 0.000 0.324 382 C C -0.923 174.298 174.990 0.386 0.000 1.234 382 C CA -0.976 58.227 59.018 0.308 0.000 1.417 382 C CB -0.800 27.049 27.740 0.182 0.000 2.101 382 C HN 0.643 nan 8.230 nan 0.000 0.466 383 F N 5.094 125.147 119.950 0.171 0.000 2.421 383 F HA 0.309 4.836 4.527 0.000 0.000 0.358 383 F C 1.867 177.828 175.800 0.269 0.000 1.115 383 F CA 0.322 58.398 58.000 0.128 0.000 1.160 383 F CB 1.651 40.619 39.000 -0.053 0.000 1.123 383 F HN 0.809 nan 8.300 nan 0.000 0.508 384 T N -0.263 114.427 114.554 0.226 0.000 3.035 384 T HA 0.255 4.605 4.350 0.000 0.000 0.259 384 T C 1.651 176.654 174.700 0.505 0.000 1.078 384 T CA 0.692 62.990 62.100 0.331 0.000 1.132 384 T CB -0.070 68.886 68.868 0.146 0.000 0.900 384 T HN 0.956 nan 8.240 nan 0.000 0.480 385 G N 1.196 110.159 108.800 0.272 0.000 2.195 385 G HA2 -0.179 3.781 3.960 0.000 0.000 0.224 385 G HA3 -0.179 3.781 3.960 0.000 0.000 0.224 385 G C -0.023 174.940 174.900 0.106 0.000 0.990 385 G CA -0.116 45.099 45.100 0.191 0.000 0.639 385 G HN 0.621 nan 8.290 nan 0.000 0.514 386 L N 2.246 123.533 121.223 0.107 0.000 2.584 386 L HA 0.206 4.546 4.340 0.000 0.000 0.272 386 L C 1.197 178.062 176.870 -0.009 0.000 1.195 386 L CA 0.031 54.900 54.840 0.049 0.000 0.920 386 L CB 0.343 42.420 42.059 0.030 0.000 1.173 386 L HN 0.059 nan 8.230 nan 0.000 0.489 387 K N 4.829 125.226 120.400 -0.005 0.000 2.230 387 K HA 0.090 4.410 4.320 0.000 0.000 0.253 387 K C -1.478 175.110 176.600 -0.020 0.000 1.008 387 K CA -1.399 54.881 56.287 -0.012 0.000 0.910 387 K CB 0.262 32.758 32.500 -0.007 0.000 0.994 387 K HN 0.232 nan 8.250 nan 0.000 0.495 388 P HA -0.158 nan 4.420 nan 0.000 0.216 388 P C 0.617 177.906 177.300 -0.017 0.000 1.150 388 P CA 1.430 64.516 63.100 -0.022 0.000 0.837 388 P CB 0.271 31.963 31.700 -0.014 0.000 0.786 389 E N 0.270 120.465 120.200 -0.009 0.000 2.038 389 E HA -0.219 4.131 4.350 0.000 0.000 0.195 389 E C 2.141 178.740 176.600 -0.003 0.000 1.000 389 E CA 1.413 57.811 56.400 -0.005 0.000 0.803 389 E CB -1.271 28.429 29.700 0.000 0.000 0.750 389 E HN 0.460 nan 8.360 nan 0.000 0.448 390 Q N 0.459 120.259 119.800 -0.000 0.000 2.124 390 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 390 Q C 2.300 178.298 176.000 -0.003 0.000 0.977 390 Q CA 1.465 57.273 55.803 0.007 0.000 0.850 390 Q CB -0.310 28.434 28.738 0.010 0.000 0.901 390 Q HN 0.152 nan 8.270 nan 0.000 0.429 391 V N 2.088 121.989 119.914 -0.021 0.000 2.332 391 V HA -0.271 3.849 4.120 0.000 0.000 0.248 391 V C 2.112 178.179 176.094 -0.045 0.000 1.055 391 V CA 2.152 64.429 62.300 -0.039 0.000 1.038 391 V CB -0.660 31.132 31.823 -0.051 0.000 0.651 391 V HN 0.385 nan 8.190 nan 0.000 0.450 392 E N 0.170 120.349 120.200 -0.035 0.000 2.051 392 E HA -0.216 4.134 4.350 0.000 0.000 0.192 392 E C 2.422 179.005 176.600 -0.028 0.000 0.991 392 E CA 1.186 57.562 56.400 -0.041 0.000 0.799 392 E CB -0.279 29.405 29.700 -0.026 0.000 0.748 392 E HN 0.594 nan 8.360 nan 0.000 0.449 393 R N 0.758 121.261 120.500 0.006 0.000 2.091 393 R HA -0.125 4.215 4.340 0.000 0.000 0.238 393 R C 2.576 178.952 176.300 0.127 0.000 1.136 393 R CA 1.131 57.260 56.100 0.048 0.000 0.959 393 R CB -0.592 29.756 30.300 0.080 0.000 0.856 393 R HN 0.172 nan 8.270 nan 0.000 0.437 394 L N 0.573 121.869 121.223 0.122 0.000 2.131 394 L HA -0.163 4.178 4.340 0.000 0.000 0.210 394 L C 2.543 179.461 176.870 0.081 0.000 1.092 394 L CA 1.656 56.597 54.840 0.168 0.000 0.759 394 L CB -0.827 41.233 42.059 0.002 0.000 0.903 394 L HN 0.356 nan 8.230 nan 0.000 0.435 395 T N -2.245 112.258 114.554 -0.085 0.000 2.770 395 T HA -0.112 4.238 4.350 0.000 0.000 0.263 395 T C 1.853 176.462 174.700 -0.152 0.000 1.039 395 T CA 0.798 62.721 62.100 -0.295 0.000 1.142 395 T CB -0.066 68.536 68.868 -0.444 0.000 0.868 395 T HN 0.114 nan 8.240 nan 0.000 0.435 396 K N 1.245 121.594 120.400 -0.084 0.000 1.974 396 K HA 0.067 4.388 4.320 0.000 0.000 0.211 396 K C 2.590 179.143 176.600 -0.078 0.000 1.039 396 K CA 1.210 57.462 56.287 -0.058 0.000 0.947 396 K CB -0.213 32.254 32.500 -0.054 0.000 0.735 396 K HN 0.373 nan 8.250 nan 0.000 0.441 397 E N -0.552 119.553 120.200 -0.158 0.000 2.086 397 E HA -0.197 4.153 4.350 0.000 0.000 0.200 397 E C 1.532 177.841 176.600 -0.485 0.000 1.012 397 E CA 1.760 57.912 56.400 -0.414 0.000 0.812 397 E CB -0.081 29.217 29.700 -0.671 0.000 0.743 397 E HN 0.235 nan 8.360 nan 0.000 0.453 398 F N -0.943 119.034 119.950 0.045 0.000 2.706 398 F HA 0.251 4.778 4.527 0.000 0.000 0.308 398 F C 0.546 176.475 175.800 0.216 0.000 1.095 398 F CA -0.081 57.993 58.000 0.124 0.000 1.244 398 F CB 0.729 39.721 39.000 -0.012 0.000 1.063 398 F HN -0.315 nan 8.300 nan 0.000 0.582 399 S N 0.733 116.610 115.700 0.294 0.000 3.783 399 S HA -0.117 4.353 4.470 0.000 0.000 0.360 399 S C -0.381 174.481 174.600 0.438 0.000 1.006 399 S CA 0.153 58.578 58.200 0.374 0.000 1.115 399 S CB -1.985 61.464 63.200 0.415 0.000 0.893 399 S HN 0.056 nan 8.310 nan 0.000 0.475 400 V N 2.225 122.272 119.914 0.222 0.000 2.334 400 V HA 0.403 4.523 4.120 0.000 0.000 0.281 400 V C -0.268 175.858 176.094 0.053 0.000 1.016 400 V CA -0.570 61.843 62.300 0.188 0.000 0.832 400 V CB 0.625 32.476 31.823 0.047 0.000 0.999 400 V HN 0.436 nan 8.190 nan 0.000 0.439 401 Y N 6.317 126.653 120.300 0.059 0.000 2.383 401 Y HA 0.704 5.254 4.550 0.000 0.000 0.344 401 Y C 0.405 176.286 175.900 -0.031 0.000 0.986 401 Y CA -0.508 57.602 58.100 0.016 0.000 1.175 401 Y CB 1.219 39.673 38.460 -0.009 0.000 1.152 401 Y HN 0.719 nan 8.280 nan 0.000 0.511 402 M N 0.474 120.105 119.600 0.051 0.000 2.569 402 M HA 0.639 5.119 4.480 0.000 0.000 0.279 402 M C -0.593 175.713 176.300 0.010 0.000 1.253 402 M CA -1.072 54.245 55.300 0.029 0.000 0.867 402 M CB 1.979 34.577 32.600 -0.002 0.000 1.727 402 M HN 0.435 nan 8.290 nan 0.000 0.467 403 T N -0.928 113.632 114.554 0.010 0.000 2.855 403 T HA 0.243 4.593 4.350 0.000 0.000 0.314 403 T C 0.823 175.493 174.700 -0.050 0.000 1.077 403 T CA -0.584 61.512 62.100 -0.008 0.000 1.095 403 T CB 0.702 69.570 68.868 0.001 0.000 0.987 403 T HN 0.741 nan 8.240 nan 0.000 0.546 404 K N 0.929 121.303 120.400 -0.044 0.000 2.283 404 K HA -0.091 4.229 4.320 0.000 0.000 0.202 404 K C 1.577 178.119 176.600 -0.096 0.000 1.048 404 K CA 1.196 57.450 56.287 -0.055 0.000 0.948 404 K CB -0.372 32.110 32.500 -0.029 0.000 0.742 404 K HN 0.829 nan 8.250 nan 0.000 0.458 405 D N -0.586 119.732 120.400 -0.138 0.000 2.371 405 D HA -0.037 4.603 4.640 0.000 0.000 0.221 405 D C 1.093 177.076 176.300 -0.528 0.000 0.986 405 D CA 0.870 54.715 54.000 -0.259 0.000 0.899 405 D CB -0.200 40.488 40.800 -0.188 0.000 0.902 405 D HN 0.206 nan 8.370 nan 0.000 0.530 406 G N 0.757 109.341 108.800 -0.359 0.000 2.132 406 G HA2 -0.323 3.637 3.960 0.000 0.000 0.234 406 G HA3 -0.323 3.637 3.960 0.000 0.000 0.234 406 G C 0.139 174.822 174.900 -0.360 0.000 0.989 406 G CA 0.030 44.941 45.100 -0.315 0.000 0.676 406 G HN 0.677 nan 8.290 nan 0.000 0.522 407 R N 0.588 120.872 120.500 -0.361 0.000 2.308 407 R HA 0.648 4.988 4.340 0.000 0.000 0.305 407 R C 0.741 177.064 176.300 0.038 0.000 1.053 407 R CA -0.458 55.579 56.100 -0.106 0.000 0.957 407 R CB 0.327 30.654 30.300 0.044 0.000 1.022 407 R HN 0.696 nan 8.270 nan 0.000 0.461 408 I N 0.146 120.787 120.570 0.117 0.000 2.693 408 I HA 0.394 4.565 4.170 0.000 0.000 0.303 408 I C -0.366 175.877 176.117 0.211 0.000 1.025 408 I CA -0.930 60.439 61.300 0.115 0.000 1.086 408 I CB 2.181 40.205 38.000 0.041 0.000 1.268 408 I HN 0.528 nan 8.210 nan 0.000 0.440 409 S N 3.277 119.073 115.700 0.159 0.000 2.416 409 S HA 0.266 4.736 4.470 0.000 0.000 0.287 409 S C 0.910 175.498 174.600 -0.021 0.000 1.139 409 S CA -0.692 57.547 58.200 0.066 0.000 1.058 409 S CB 0.903 64.139 63.200 0.061 0.000 0.967 409 S HN 0.540 nan 8.310 nan 0.000 0.495 410 V N 5.769 125.652 119.914 -0.052 0.000 2.594 410 V HA -0.169 3.951 4.120 0.000 0.000 0.253 410 V C 2.778 178.828 176.094 -0.073 0.000 1.069 410 V CA 2.119 64.387 62.300 -0.052 0.000 1.082 410 V CB -1.428 30.368 31.823 -0.045 0.000 0.680 410 V HN 0.970 nan 8.190 nan 0.000 0.469 411 A N 0.621 123.388 122.820 -0.089 0.000 2.076 411 A HA -0.075 4.245 4.320 0.000 0.000 0.220 411 A C 2.254 179.744 177.584 -0.158 0.000 1.160 411 A CA 1.714 53.669 52.037 -0.136 0.000 0.653 411 A CB -0.764 18.177 19.000 -0.098 0.000 0.801 411 A HN 0.566 nan 8.150 nan 0.000 0.455 412 G N -1.086 107.654 108.800 -0.099 0.000 2.880 412 G HA2 0.324 4.284 3.960 0.000 0.000 0.209 412 G HA3 0.324 4.284 3.960 0.000 0.000 0.209 412 G C 0.360 175.224 174.900 -0.059 0.000 1.157 412 G CA 0.388 45.439 45.100 -0.082 0.000 0.779 412 G HN 0.250 nan 8.290 nan 0.000 0.539 413 V N 2.288 122.165 119.914 -0.062 0.000 2.488 413 V HA 0.428 4.549 4.120 0.000 0.000 0.277 413 V C 0.698 176.758 176.094 -0.057 0.000 1.046 413 V CA -0.176 62.095 62.300 -0.048 0.000 0.986 413 V CB 0.569 32.359 31.823 -0.054 0.000 0.989 413 V HN 0.350 nan 8.190 nan 0.000 0.475 414 T N 0.498 115.031 114.554 -0.035 0.000 2.940 414 T HA 0.376 4.727 4.350 0.000 0.000 0.288 414 T C 1.236 175.921 174.700 -0.025 0.000 1.045 414 T CA 0.016 62.093 62.100 -0.038 0.000 1.018 414 T CB 1.676 70.528 68.868 -0.028 0.000 1.151 414 T HN 0.646 nan 8.240 nan 0.000 0.529 415 S N 0.405 116.089 115.700 -0.027 0.000 2.368 415 S HA 0.016 4.487 4.470 0.000 0.000 0.224 415 S C 2.385 176.981 174.600 -0.006 0.000 1.029 415 S CA 1.149 59.337 58.200 -0.019 0.000 0.988 415 S CB -1.670 61.517 63.200 -0.022 0.000 0.838 415 S HN 1.141 nan 8.310 nan 0.000 0.462 416 G N 3.681 112.478 108.800 -0.004 0.000 2.624 416 G HA2 -0.393 3.567 3.960 0.000 0.000 0.221 416 G HA3 -0.393 3.567 3.960 0.000 0.000 0.221 416 G C 1.351 176.268 174.900 0.028 0.000 1.169 416 G CA 1.541 46.646 45.100 0.007 0.000 0.771 416 G HN 0.810 nan 8.290 nan 0.000 0.598 417 N N -0.469 118.256 118.700 0.041 0.000 2.205 417 N HA 0.119 4.860 4.740 0.000 0.000 0.201 417 N C 1.564 177.126 175.510 0.086 0.000 1.128 417 N CA 0.773 53.878 53.050 0.093 0.000 0.867 417 N CB 0.221 38.777 38.487 0.115 0.000 0.996 417 N HN 0.222 nan 8.380 nan 0.000 0.503 418 V N 0.242 120.175 119.914 0.031 0.000 2.626 418 V HA 0.052 4.173 4.120 0.000 0.000 0.252 418 V C 1.960 178.053 176.094 -0.001 0.000 1.067 418 V CA 2.003 64.300 62.300 -0.005 0.000 1.081 418 V CB -0.944 30.859 31.823 -0.032 0.000 0.686 418 V HN 0.412 nan 8.190 nan 0.000 0.468 419 G N -1.049 107.772 108.800 0.034 0.000 2.480 419 G HA2 -0.363 3.598 3.960 0.000 0.000 0.216 419 G HA3 -0.363 3.598 3.960 0.000 0.000 0.216 419 G C 1.523 176.480 174.900 0.095 0.000 1.200 419 G CA 1.235 46.362 45.100 0.045 0.000 0.782 419 G HN 0.596 nan 8.290 nan 0.000 0.554 420 Y N 0.924 121.233 120.300 0.014 0.000 2.256 420 Y HA -0.080 4.470 4.550 0.000 0.000 0.288 420 Y C 2.417 178.332 175.900 0.025 0.000 1.155 420 Y CA 1.396 59.530 58.100 0.056 0.000 1.203 420 Y CB -0.317 38.181 38.460 0.065 0.000 0.980 420 Y HN 0.146 nan 8.280 nan 0.000 0.530 421 L N 0.428 121.568 121.223 -0.139 0.000 2.056 421 L HA 0.001 4.341 4.340 0.000 0.000 0.207 421 L C 2.454 179.154 176.870 -0.285 0.000 1.078 421 L CA 2.063 56.743 54.840 -0.266 0.000 0.749 421 L CB -1.312 40.659 42.059 -0.147 0.000 0.901 421 L HN 0.186 nan 8.230 nan 0.000 0.433 422 A N -1.298 121.412 122.820 -0.183 0.000 1.940 422 A HA -0.307 4.013 4.320 0.000 0.000 0.219 422 A C 2.259 179.770 177.584 -0.122 0.000 1.176 422 A CA 1.880 53.810 52.037 -0.179 0.000 0.631 422 A CB -1.019 17.907 19.000 -0.123 0.000 0.814 422 A HN 0.744 nan 8.150 nan 0.000 0.446 423 H N -0.055 118.899 119.070 -0.194 0.000 2.299 423 H HA 0.113 4.669 4.556 0.000 0.000 0.302 423 H C 2.192 177.310 175.328 -0.350 0.000 1.078 423 H CA 1.983 57.944 56.048 -0.145 0.000 1.323 423 H CB -0.450 29.280 29.762 -0.053 0.000 1.381 423 H HN 0.340 nan 8.280 nan 0.000 0.498 424 A N 0.976 123.316 122.820 -0.800 0.000 1.883 424 A HA -0.121 4.199 4.320 0.000 0.000 0.217 424 A C 2.623 179.664 177.584 -0.906 0.000 1.186 424 A CA 1.816 53.010 52.037 -1.405 0.000 0.624 424 A CB -0.922 17.272 19.000 -1.344 0.000 0.822 424 A HN 0.540 nan 8.150 nan 0.000 0.444 425 I N -1.270 118.991 120.570 -0.514 0.000 2.315 425 I HA -0.236 3.934 4.170 0.000 0.000 0.248 425 I C 2.517 178.562 176.117 -0.119 0.000 1.117 425 I CA 1.724 62.845 61.300 -0.298 0.000 1.404 425 I CB -0.525 37.280 38.000 -0.326 0.000 1.071 425 I HN 0.577 nan 8.210 nan 0.000 0.419 426 H N 1.328 120.277 119.070 -0.201 0.000 2.326 426 H HA -0.153 4.403 4.556 0.000 0.000 0.301 426 H C 2.218 177.523 175.328 -0.037 0.000 1.081 426 H CA 1.632 57.663 56.048 -0.028 0.000 1.334 426 H CB -0.030 29.714 29.762 -0.030 0.000 1.385 426 H HN 0.179 nan 8.280 nan 0.000 0.504 427 Q N 0.224 119.772 119.800 -0.421 0.000 2.014 427 Q HA -0.122 4.219 4.340 0.000 0.000 0.207 427 Q C 2.594 178.495 176.000 -0.166 0.000 0.993 427 Q CA 2.053 57.639 55.803 -0.362 0.000 0.850 427 Q CB -1.029 27.545 28.738 -0.274 0.000 0.916 427 Q HN 0.608 nan 8.270 nan 0.000 0.417 428 V N -0.813 119.034 119.914 -0.110 0.000 3.305 428 V HA -0.054 4.067 4.120 0.000 0.000 0.269 428 V C 1.721 177.827 176.094 0.021 0.000 1.157 428 V CA 1.889 64.188 62.300 -0.001 0.000 1.157 428 V CB -0.893 30.943 31.823 0.022 0.000 0.772 428 V HN 0.443 nan 8.190 nan 0.000 0.498 429 T N -2.217 112.367 114.554 0.050 0.000 3.010 429 T HA 0.236 4.587 4.350 0.000 0.000 0.257 429 T C 0.907 175.777 174.700 0.284 0.000 1.020 429 T CA 0.091 62.290 62.100 0.165 0.000 0.938 429 T CB -0.031 68.992 68.868 0.258 0.000 1.049 429 T HN 0.803 nan 8.240 nan 0.000 0.522 430 K N 0.000 120.456 120.400 0.093 0.000 2.780 430 K HA 0.000 4.320 4.320 0.000 0.000 0.191 430 K CA 0.000 56.313 56.287 0.043 0.000 0.838 430 K CB 0.000 32.387 32.500 -0.188 0.000 1.064 430 K HN 0.000 nan 8.250 nan 0.000 0.543