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 2iof_1_K DATA FIRST_RESID 5 DATA SEQUENCE KIEAVIFDWA GTTVDYGCFA PLEVFMEIFH KRGVAITAEE ARKPMGLLXI DATA SEQUENCE DHVRALTEMP RIASEWNRVF RQLPTEADIQ EMYEEFEEIL FAILPRYASP DATA SEQUENCE INGVKEVIAS LRERGIKIGS TTGYTREMMD IVAKEAALQG YKPDFLVTPD DATA SEQUENCE DVPAGRPYPW MCYKNAMELG VYPMNHMIKV GDTVSDMKEG RNAGMWTVGV DATA SEQUENCE ILGSSELGLT EEEVENMDSV ELREKIEVVR NRFVENGAHF TIETMQELES DATA SEQUENCE VMEHIE 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.387 176.600 -0.355 0.000 0.988 5 K CA 0.000 56.144 56.287 -0.239 0.000 0.838 5 K CB 0.000 32.375 32.500 -0.208 0.000 1.064 6 I N 0.173 120.607 120.570 -0.227 0.000 2.365 6 I HA 0.331 4.496 4.170 -0.009 0.000 0.291 6 I C 0.251 176.280 176.117 -0.145 0.000 1.004 6 I CA 0.182 61.380 61.300 -0.172 0.000 1.311 6 I CB 1.308 39.243 38.000 -0.107 0.000 1.401 6 I HN 0.645 nan 8.210 nan 0.000 0.491 7 E N 5.387 125.520 120.200 -0.113 0.000 2.481 7 E HA 0.491 4.835 4.350 -0.009 0.000 0.198 7 E C 0.031 176.625 176.600 -0.010 0.000 1.027 7 E CA -0.186 56.173 56.400 -0.069 0.000 0.900 7 E CB 0.726 30.382 29.700 -0.073 0.000 0.993 7 E HN 0.815 nan 8.360 nan 0.000 0.482 8 A N 0.507 123.334 122.820 0.011 0.000 2.604 8 A HA 0.573 4.888 4.320 -0.009 0.000 0.295 8 A C -1.311 176.288 177.584 0.025 0.000 1.067 8 A CA -0.594 51.467 52.037 0.040 0.000 0.683 8 A CB 1.614 20.654 19.000 0.067 0.000 1.281 8 A HN -0.012 nan 8.150 nan 0.000 0.407 9 V N 2.383 122.315 119.914 0.030 0.000 2.656 9 V HA 0.554 4.669 4.120 -0.009 0.000 0.307 9 V C -0.834 175.212 176.094 -0.080 0.000 1.051 9 V CA -0.562 61.687 62.300 -0.084 0.000 0.893 9 V CB 1.796 33.531 31.823 -0.148 0.000 0.999 9 V HN 0.709 nan 8.190 nan 0.000 0.426 10 I N 4.256 124.710 120.570 -0.194 0.000 2.389 10 I HA 0.499 4.663 4.170 -0.009 0.000 0.288 10 I C -0.609 175.380 176.117 -0.215 0.000 0.999 10 I CA -0.240 61.023 61.300 -0.062 0.000 1.129 10 I CB 1.351 39.366 38.000 0.025 0.000 1.288 10 I HN 0.418 nan 8.210 nan 0.000 0.444 11 F N 3.629 123.592 119.950 0.021 0.000 2.450 11 F HA 0.398 4.920 4.527 -0.009 0.000 0.328 11 F C 0.655 176.447 175.800 -0.013 0.000 1.068 11 F CA -0.532 57.450 58.000 -0.030 0.000 1.007 11 F CB 1.076 40.021 39.000 -0.092 0.000 1.251 11 F HN 0.410 nan 8.300 nan 0.000 0.492 12 D N -0.253 120.255 120.400 0.180 0.000 2.384 12 D HA 0.316 4.951 4.640 -0.009 0.000 0.250 12 D C -0.242 176.128 176.300 0.117 0.000 1.029 12 D CA -0.371 53.731 54.000 0.171 0.000 0.990 12 D CB 1.146 42.010 40.800 0.105 0.000 1.175 12 D HN 0.350 nan 8.370 nan 0.000 0.532 13 W N 1.298 122.663 121.300 0.107 0.000 3.112 13 W HA 0.458 5.112 4.660 -0.009 0.000 0.284 13 W C 0.758 177.328 176.519 0.084 0.000 1.039 13 W CA 0.425 57.846 57.345 0.127 0.000 1.921 13 W CB -0.914 28.658 29.460 0.188 0.000 1.267 13 W HN 0.420 nan 8.180 nan 0.000 0.520 14 A N 0.856 123.876 122.820 0.334 0.000 2.522 14 A HA 0.437 4.751 4.320 -0.009 0.000 0.256 14 A C 1.037 178.672 177.584 0.086 0.000 1.086 14 A CA 1.163 53.321 52.037 0.201 0.000 0.763 14 A CB -0.939 18.146 19.000 0.143 0.000 1.024 14 A HN 1.233 nan 8.150 nan 0.000 0.502 15 G N 1.897 110.735 108.800 0.063 0.000 2.232 15 G HA2 -0.247 3.707 3.960 -0.009 0.000 0.226 15 G HA3 -0.247 3.707 3.960 -0.009 0.000 0.226 15 G C 0.823 175.703 174.900 -0.033 0.000 0.996 15 G CA 0.956 46.050 45.100 -0.008 0.000 0.626 15 G HN 1.042 nan 8.290 nan 0.000 0.509 16 T N -0.603 113.949 114.554 -0.003 0.000 3.182 16 T HA 0.225 4.570 4.350 -0.009 0.000 0.244 16 T C 2.302 176.962 174.700 -0.066 0.000 0.981 16 T CA 2.353 64.444 62.100 -0.016 0.000 1.182 16 T CB -0.035 68.850 68.868 0.028 0.000 1.043 16 T HN 0.888 nan 8.240 nan 0.000 0.424 17 T N -0.927 113.547 114.554 -0.134 0.000 2.971 17 T HA 0.484 4.828 4.350 -0.009 0.000 0.252 17 T C 0.237 174.805 174.700 -0.220 0.000 1.022 17 T CA -0.158 61.737 62.100 -0.341 0.000 0.980 17 T CB 0.243 68.637 68.868 -0.789 0.000 1.044 17 T HN 0.113 nan 8.240 nan 0.000 0.501 18 V N 1.572 121.483 119.914 -0.006 0.000 3.049 18 V HA 0.559 4.674 4.120 -0.009 0.000 0.309 18 V C -1.516 174.702 176.094 0.207 0.000 1.148 18 V CA -0.585 61.798 62.300 0.139 0.000 0.990 18 V CB 1.843 33.850 31.823 0.307 0.000 1.039 18 V HN 0.533 nan 8.190 nan 0.000 0.430 19 D N 2.534 123.089 120.400 0.259 0.000 3.729 19 D HA -0.259 4.375 4.640 -0.009 0.000 0.242 19 D C -0.670 175.808 176.300 0.296 0.000 1.091 19 D CA 0.544 54.740 54.000 0.327 0.000 1.096 19 D CB -0.694 40.306 40.800 0.334 0.000 0.901 19 D HN 0.634 nan 8.370 nan 0.000 0.416 20 Y N 2.074 122.501 120.300 0.211 0.000 2.828 20 Y HA 0.277 4.822 4.550 -0.008 0.000 0.364 20 Y C 1.796 177.845 175.900 0.249 0.000 1.277 20 Y CA 1.876 60.088 58.100 0.187 0.000 1.713 20 Y CB -0.279 38.282 38.460 0.168 0.000 1.278 20 Y HN 0.578 nan 8.280 nan 0.000 0.502 21 G N 2.712 111.538 108.800 0.044 0.000 2.201 21 G HA2 -0.321 3.634 3.960 -0.009 0.000 0.212 21 G HA3 -0.321 3.634 3.960 -0.009 0.000 0.212 21 G C 0.436 175.181 174.900 -0.258 0.000 0.994 21 G CA -0.363 44.703 45.100 -0.058 0.000 0.644 21 G HN 1.373 nan 8.290 nan 0.000 0.508 22 C N -0.246 119.056 119.300 0.004 0.000 3.112 22 C HA -0.225 4.230 4.460 -0.009 0.000 0.265 22 C C 1.508 176.435 174.990 -0.105 0.000 1.283 22 C CA 1.109 60.128 59.018 0.001 0.000 2.378 22 C CB -2.478 25.239 27.740 -0.040 0.000 1.500 22 C HN 0.723 nan 8.230 nan 0.000 0.483 23 F N 1.883 121.831 119.950 -0.002 0.000 2.743 23 F HA 0.226 4.748 4.527 -0.009 0.000 0.297 23 F C 2.208 177.803 175.800 -0.342 0.000 1.131 23 F CA 0.929 58.874 58.000 -0.092 0.000 1.426 23 F CB -0.369 38.616 39.000 -0.025 0.000 1.116 23 F HN 0.640 nan 8.300 nan 0.000 0.583 24 A N 1.416 124.037 122.820 -0.331 0.000 1.870 24 A HA -0.226 4.088 4.320 -0.009 0.000 0.219 24 A C -0.123 177.345 177.584 -0.193 0.000 1.224 24 A CA 2.131 53.863 52.037 -0.510 0.000 0.650 24 A CB -2.007 16.918 19.000 -0.125 0.000 0.836 24 A HN 0.203 nan 8.150 nan 0.000 0.454 25 P HA -0.120 nan 4.420 nan 0.000 0.215 25 P C 1.701 179.086 177.300 0.141 0.000 1.157 25 P CA 0.811 63.970 63.100 0.097 0.000 0.863 25 P CB -0.204 31.650 31.700 0.257 0.000 0.787 26 L N -0.152 121.183 121.223 0.187 0.000 2.054 26 L HA -0.283 4.052 4.340 -0.009 0.000 0.220 26 L C 2.304 179.311 176.870 0.229 0.000 1.081 26 L CA 1.825 56.820 54.840 0.259 0.000 0.780 26 L CB -0.649 41.563 42.059 0.256 0.000 0.893 26 L HN 0.099 nan 8.230 nan 0.000 0.438 27 E N -1.238 119.030 120.200 0.114 0.000 2.274 27 E HA -0.139 4.206 4.350 -0.009 0.000 0.194 27 E C 2.134 178.750 176.600 0.026 0.000 0.996 27 E CA 0.897 57.347 56.400 0.083 0.000 0.840 27 E CB 0.139 29.877 29.700 0.064 0.000 0.772 27 E HN 0.388 nan 8.360 nan 0.000 0.491 28 V N 0.829 120.690 119.914 -0.089 0.000 2.270 28 V HA -0.236 3.879 4.120 -0.009 0.000 0.245 28 V C 1.957 178.000 176.094 -0.084 0.000 1.043 28 V CA 1.666 63.813 62.300 -0.256 0.000 1.014 28 V CB -0.613 30.774 31.823 -0.727 0.000 0.645 28 V HN 0.200 nan 8.190 nan 0.000 0.447 29 F N -0.658 119.378 119.950 0.143 0.000 2.065 29 F HA -0.299 4.222 4.527 -0.010 0.000 0.298 29 F C 2.564 178.565 175.800 0.336 0.000 1.112 29 F CA 2.162 60.330 58.000 0.281 0.000 1.212 29 F CB -0.393 38.746 39.000 0.231 0.000 0.975 29 F HN 0.052 nan 8.300 nan 0.000 0.476 30 M N -0.243 119.613 119.600 0.427 0.000 2.082 30 M HA -0.293 4.181 4.480 -0.009 0.000 0.258 30 M C 2.245 178.736 176.300 0.318 0.000 1.071 30 M CA 1.858 57.357 55.300 0.332 0.000 1.103 30 M CB -0.521 32.209 32.600 0.218 0.000 1.307 30 M HN 0.135 nan 8.290 nan 0.000 0.409 31 E N 0.473 120.784 120.200 0.185 0.000 2.005 31 E HA -0.223 4.121 4.350 -0.009 0.000 0.198 31 E C 1.727 178.459 176.600 0.219 0.000 1.010 31 E CA 1.778 58.256 56.400 0.130 0.000 0.825 31 E CB -0.329 29.378 29.700 0.011 0.000 0.769 31 E HN 0.499 nan 8.360 nan 0.000 0.456 32 I N 0.282 120.950 120.570 0.162 0.000 2.818 32 I HA -0.305 3.859 4.170 -0.009 0.000 0.272 32 I C 1.655 177.815 176.117 0.071 0.000 1.212 32 I CA 1.119 62.486 61.300 0.112 0.000 1.449 32 I CB -0.413 37.640 38.000 0.089 0.000 1.134 32 I HN 0.119 nan 8.210 nan 0.000 0.477 33 F N -1.278 118.835 119.950 0.272 0.000 2.532 33 F HA 0.143 4.664 4.527 -0.009 0.000 0.278 33 F C 1.652 177.624 175.800 0.287 0.000 0.975 33 F CA -0.040 58.141 58.000 0.302 0.000 1.292 33 F CB -0.083 39.092 39.000 0.291 0.000 1.112 33 F HN 0.013 nan 8.300 nan 0.000 0.703 34 H N 2.495 121.762 119.070 0.329 0.000 2.886 34 H HA 0.158 4.709 4.556 -0.009 0.000 0.329 34 H C 0.645 176.064 175.328 0.152 0.000 1.044 34 H CA 0.950 57.120 56.048 0.203 0.000 1.456 34 H CB 0.849 30.706 29.762 0.158 0.000 1.464 34 H HN 0.420 nan 8.280 nan 0.000 0.573 35 K N 3.810 124.364 120.400 0.257 0.000 3.242 35 K HA -0.122 4.192 4.320 -0.009 0.000 0.223 35 K C 0.337 177.007 176.600 0.118 0.000 1.242 35 K CA 0.729 57.154 56.287 0.230 0.000 0.857 35 K CB -0.691 31.953 32.500 0.240 0.000 1.859 35 K HN 0.654 nan 8.250 nan 0.000 0.595 36 R N -0.871 119.698 120.500 0.116 0.000 2.541 36 R HA 0.183 4.518 4.340 -0.009 0.000 0.332 36 R C 0.978 177.298 176.300 0.034 0.000 0.951 36 R CA 1.032 57.206 56.100 0.124 0.000 1.136 36 R CB 1.297 31.725 30.300 0.212 0.000 1.449 36 R HN 0.419 nan 8.270 nan 0.000 0.531 37 G N 0.303 109.088 108.800 -0.026 0.000 2.307 37 G HA2 -0.219 3.735 3.960 -0.009 0.000 0.210 37 G HA3 -0.219 3.735 3.960 -0.009 0.000 0.210 37 G C -0.203 174.691 174.900 -0.010 0.000 1.005 37 G CA -0.061 44.974 45.100 -0.109 0.000 0.634 37 G HN 0.080 nan 8.290 nan 0.000 0.496 38 V N 1.971 121.977 119.914 0.154 0.000 2.509 38 V HA 0.725 4.839 4.120 -0.009 0.000 0.284 38 V C 0.680 176.909 176.094 0.225 0.000 1.047 38 V CA 0.143 62.586 62.300 0.238 0.000 0.952 38 V CB 1.468 33.565 31.823 0.457 0.000 0.988 38 V HN 1.168 nan 8.190 nan 0.000 0.469 39 A N 6.932 129.846 122.820 0.157 0.000 2.288 39 A HA 0.853 5.168 4.320 -0.009 0.000 0.320 39 A C -0.508 177.151 177.584 0.125 0.000 1.217 39 A CA -0.542 51.590 52.037 0.159 0.000 0.840 39 A CB 0.576 19.645 19.000 0.114 0.000 1.179 39 A HN 0.966 nan 8.150 nan 0.000 0.504 40 I N 0.096 120.742 120.570 0.126 0.000 2.465 40 I HA 0.574 4.739 4.170 -0.009 0.000 0.291 40 I C -0.188 175.965 176.117 0.060 0.000 1.014 40 I CA -0.433 60.894 61.300 0.044 0.000 1.093 40 I CB 2.034 39.987 38.000 -0.078 0.000 1.267 40 I HN 0.421 nan 8.210 nan 0.000 0.431 41 T N 4.468 119.044 114.554 0.038 0.000 2.940 41 T HA 0.174 4.519 4.350 -0.009 0.000 0.309 41 T C 1.487 176.224 174.700 0.061 0.000 1.056 41 T CA 0.278 62.408 62.100 0.051 0.000 1.137 41 T CB 1.463 70.352 68.868 0.034 0.000 0.976 41 T HN 0.831 nan 8.240 nan 0.000 0.547 42 A N 2.072 124.947 122.820 0.092 0.000 2.194 42 A HA -0.135 4.180 4.320 -0.009 0.000 0.220 42 A C 1.987 179.621 177.584 0.084 0.000 1.162 42 A CA 1.308 53.420 52.037 0.124 0.000 0.674 42 A CB -0.486 18.615 19.000 0.170 0.000 0.789 42 A HN 0.929 nan 8.150 nan 0.000 0.470 43 E N -1.132 119.097 120.200 0.049 0.000 2.307 43 E HA -0.036 4.309 4.350 -0.009 0.000 0.195 43 E C 1.702 178.296 176.600 -0.010 0.000 0.975 43 E CA 0.487 56.898 56.400 0.019 0.000 0.878 43 E CB 0.003 29.714 29.700 0.017 0.000 0.845 43 E HN 0.730 nan 8.360 nan 0.000 0.488 44 E N 1.430 121.621 120.200 -0.014 0.000 2.028 44 E HA -0.122 4.223 4.350 -0.009 0.000 0.191 44 E C 2.091 178.650 176.600 -0.068 0.000 0.988 44 E CA 1.150 57.516 56.400 -0.056 0.000 0.799 44 E CB -0.037 29.620 29.700 -0.071 0.000 0.755 44 E HN 0.205 nan 8.360 nan 0.000 0.447 45 A N 0.894 123.702 122.820 -0.020 0.000 1.930 45 A HA -0.152 4.162 4.320 -0.009 0.000 0.217 45 A C 2.022 179.650 177.584 0.074 0.000 1.175 45 A CA 1.340 53.395 52.037 0.030 0.000 0.627 45 A CB -0.365 18.705 19.000 0.117 0.000 0.815 45 A HN 0.066 nan 8.150 nan 0.000 0.443 46 R N -0.408 120.118 120.500 0.042 0.000 2.346 46 R HA 0.105 4.440 4.340 -0.009 0.000 0.225 46 R C 1.531 177.800 176.300 -0.052 0.000 0.987 46 R CA 0.706 56.819 56.100 0.021 0.000 1.106 46 R CB -0.212 30.087 30.300 -0.003 0.000 1.090 46 R HN 0.544 nan 8.270 nan 0.000 0.502 47 K N 0.366 120.701 120.400 -0.108 0.000 2.121 47 K HA 0.115 4.430 4.320 -0.009 0.000 0.203 47 K C -0.972 175.474 176.600 -0.256 0.000 1.041 47 K CA 0.011 56.206 56.287 -0.153 0.000 0.969 47 K CB 0.088 32.503 32.500 -0.140 0.000 0.799 47 K HN 0.143 nan 8.250 nan 0.000 0.456 48 P HA -0.037 nan 4.420 nan 0.000 0.247 48 P C -0.121 176.742 177.300 -0.728 0.000 1.225 48 P CA 0.181 62.865 63.100 -0.694 0.000 0.768 48 P CB -0.184 30.954 31.700 -0.936 0.000 1.020 49 M N 0.774 120.178 119.600 -0.327 0.000 2.284 49 M HA 0.289 4.763 4.480 -0.009 0.000 0.351 49 M C 1.330 177.615 176.300 -0.025 0.000 1.443 49 M CA 1.594 56.929 55.300 0.058 0.000 1.031 49 M CB -0.486 32.176 32.600 0.103 0.000 1.893 49 M HN 0.292 nan 8.290 nan 0.000 0.456 50 G N 3.304 112.127 108.800 0.039 0.000 2.617 50 G HA2 -0.127 3.828 3.960 -0.009 0.000 0.197 50 G HA3 -0.127 3.828 3.960 -0.009 0.000 0.197 50 G C -0.075 174.822 174.900 -0.005 0.000 1.017 50 G CA -0.161 44.937 45.100 -0.003 0.000 0.713 50 G HN 0.662 nan 8.290 nan 0.000 0.481 51 L N 1.371 122.583 121.223 -0.019 0.000 2.482 51 L HA 0.607 4.942 4.340 -0.009 0.000 0.242 51 L C 1.323 178.211 176.870 0.030 0.000 1.210 51 L CA -0.979 53.849 54.840 -0.020 0.000 0.819 51 L CB 0.029 42.050 42.059 -0.064 0.000 1.203 51 L HN 0.111 nan 8.230 nan 0.000 0.495 55 D N 0.298 120.662 120.400 -0.061 0.000 2.323 55 D HA -0.058 4.577 4.640 -0.009 0.000 0.209 55 D C 1.395 177.682 176.300 -0.021 0.000 0.973 55 D CA 1.022 54.991 54.000 -0.051 0.000 0.874 55 D CB -0.074 40.689 40.800 -0.062 0.000 0.930 55 D HN 0.579 nan 8.370 nan 0.000 0.521 56 H N -0.163 118.851 119.070 -0.093 0.000 2.524 56 H HA 0.026 4.576 4.556 -0.009 0.000 0.282 56 H C 1.691 176.918 175.328 -0.169 0.000 1.016 56 H CA 0.554 56.493 56.048 -0.180 0.000 1.270 56 H CB 0.517 30.131 29.762 -0.247 0.000 1.394 56 H HN -0.123 nan 8.280 nan 0.000 0.568 57 V N -0.041 119.965 119.914 0.154 0.000 2.992 57 V HA -0.021 4.093 4.120 -0.009 0.000 0.250 57 V C 2.004 178.173 176.094 0.125 0.000 1.090 57 V CA 0.894 63.325 62.300 0.217 0.000 1.101 57 V CB -0.011 31.971 31.823 0.265 0.000 0.743 57 V HN 0.362 nan 8.190 nan 0.000 0.468 58 R N 0.501 121.019 120.500 0.030 0.000 2.236 58 R HA 0.099 4.434 4.340 -0.009 0.000 0.208 58 R C 2.215 178.491 176.300 -0.038 0.000 1.036 58 R CA 1.041 57.130 56.100 -0.018 0.000 1.001 58 R CB -0.233 30.039 30.300 -0.047 0.000 0.896 58 R HN 0.501 nan 8.270 nan 0.000 0.464 59 A N 0.782 123.571 122.820 -0.052 0.000 1.970 59 A HA -0.051 4.264 4.320 -0.009 0.000 0.216 59 A C 1.818 179.340 177.584 -0.102 0.000 1.170 59 A CA 0.721 52.696 52.037 -0.104 0.000 0.645 59 A CB -0.039 18.853 19.000 -0.181 0.000 0.816 59 A HN 0.097 nan 8.150 nan 0.000 0.447 60 L N -0.297 120.889 121.223 -0.062 0.000 2.465 60 L HA 0.015 4.350 4.340 -0.009 0.000 0.224 60 L C 2.090 178.907 176.870 -0.088 0.000 1.145 60 L CA 1.719 56.480 54.840 -0.132 0.000 0.834 60 L CB -0.662 41.278 42.059 -0.199 0.000 0.944 60 L HN 0.296 nan 8.230 nan 0.000 0.451 61 T N -1.320 113.223 114.554 -0.017 0.000 3.081 61 T HA 0.019 4.364 4.350 -0.009 0.000 0.255 61 T C 1.166 175.810 174.700 -0.093 0.000 1.113 61 T CA 0.596 62.660 62.100 -0.062 0.000 1.082 61 T CB 0.053 68.869 68.868 -0.087 0.000 0.939 61 T HN 0.380 nan 8.240 nan 0.000 0.506 62 E N 0.601 120.752 120.200 -0.081 0.000 2.548 62 E HA 0.235 4.579 4.350 -0.009 0.000 0.206 62 E C -0.282 176.277 176.600 -0.068 0.000 1.005 62 E CA -0.120 56.236 56.400 -0.074 0.000 0.951 62 E CB 0.332 29.990 29.700 -0.071 0.000 1.035 62 E HN 0.491 nan 8.360 nan 0.000 0.470 63 M N 2.178 121.733 119.600 -0.075 0.000 2.144 63 M HA 0.180 4.654 4.480 -0.009 0.000 0.356 63 M C -1.744 174.531 176.300 -0.042 0.000 1.217 63 M CA -1.984 53.276 55.300 -0.067 0.000 1.087 63 M CB 0.728 33.275 32.600 -0.089 0.000 1.609 63 M HN -0.219 nan 8.290 nan 0.000 0.467 64 P HA -0.206 nan 4.420 nan 0.000 0.214 64 P C 1.058 178.365 177.300 0.011 0.000 1.163 64 P CA 1.450 64.547 63.100 -0.006 0.000 0.889 64 P CB -0.140 31.556 31.700 -0.006 0.000 0.790 65 R N -0.381 120.121 120.500 0.004 0.000 2.377 65 R HA -0.019 4.316 4.340 -0.009 0.000 0.207 65 R C 1.765 178.085 176.300 0.032 0.000 1.075 65 R CA 0.625 56.735 56.100 0.017 0.000 1.035 65 R CB -0.479 29.824 30.300 0.006 0.000 0.857 65 R HN 0.252 nan 8.270 nan 0.000 0.475 66 I N -1.168 119.418 120.570 0.026 0.000 3.194 66 I HA 0.044 4.209 4.170 -0.009 0.000 0.271 66 I C 2.103 178.305 176.117 0.142 0.000 1.150 66 I CA 0.498 61.834 61.300 0.059 0.000 1.440 66 I CB -0.130 37.848 38.000 -0.037 0.000 1.276 66 I HN 0.113 nan 8.210 nan 0.000 0.457 67 A N 0.056 122.926 122.820 0.083 0.000 2.019 67 A HA -0.135 4.179 4.320 -0.009 0.000 0.219 67 A C 2.122 179.822 177.584 0.194 0.000 1.164 67 A CA 1.593 53.696 52.037 0.110 0.000 0.644 67 A CB -0.497 18.517 19.000 0.022 0.000 0.805 67 A HN 0.324 nan 8.150 nan 0.000 0.449 68 S N -1.083 114.701 115.700 0.140 0.000 2.754 68 S HA 0.100 4.565 4.470 -0.009 0.000 0.223 68 S C 0.819 175.504 174.600 0.141 0.000 0.951 68 S CA 0.377 58.653 58.200 0.127 0.000 0.954 68 S CB -0.145 63.101 63.200 0.076 0.000 0.780 68 S HN 0.682 nan 8.310 nan 0.000 0.509 69 E N -0.970 119.352 120.200 0.203 0.000 2.948 69 E HA 0.053 4.398 4.350 -0.009 0.000 0.186 69 E C 0.339 177.084 176.600 0.243 0.000 0.951 69 E CA -0.120 56.379 56.400 0.164 0.000 1.308 69 E CB 0.350 30.117 29.700 0.112 0.000 1.037 69 E HN 0.602 nan 8.360 nan 0.000 0.469 70 W N 1.173 122.574 121.300 0.168 0.000 2.798 70 W HA 0.116 4.771 4.660 -0.008 0.000 0.260 70 W C 1.092 177.793 176.519 0.304 0.000 1.165 70 W CA 0.674 58.208 57.345 0.314 0.000 1.501 70 W CB -0.006 29.629 29.460 0.292 0.000 1.023 70 W HN 0.036 nan 8.180 nan 0.000 0.615 71 N N 1.323 120.308 118.700 0.475 0.000 2.383 71 N HA -0.032 4.703 4.740 -0.009 0.000 0.192 71 N C 1.208 176.819 175.510 0.167 0.000 1.141 71 N CA 0.131 53.385 53.050 0.341 0.000 0.851 71 N CB -0.251 38.418 38.487 0.304 0.000 0.976 71 N HN 0.201 nan 8.380 nan 0.000 0.465 72 R N -0.252 120.317 120.500 0.115 0.000 2.189 72 R HA 0.152 4.486 4.340 -0.009 0.000 0.203 72 R C 1.545 177.817 176.300 -0.046 0.000 1.012 72 R CA 0.482 56.604 56.100 0.036 0.000 1.015 72 R CB 0.389 30.709 30.300 0.033 0.000 0.938 72 R HN 0.099 nan 8.270 nan 0.000 0.472 73 V N -0.306 119.542 119.914 -0.111 0.000 2.403 73 V HA -0.049 4.066 4.120 -0.009 0.000 0.239 73 V C 1.594 177.402 176.094 -0.477 0.000 1.041 73 V CA 1.381 63.461 62.300 -0.367 0.000 1.051 73 V CB -0.379 31.074 31.823 -0.616 0.000 0.704 73 V HN 0.065 nan 8.190 nan 0.000 0.472 74 F N -0.166 119.645 119.950 -0.231 0.000 2.664 74 F HA 0.306 4.828 4.527 -0.008 0.000 0.296 74 F C 1.134 176.911 175.800 -0.038 0.000 1.125 74 F CA -0.124 57.770 58.000 -0.178 0.000 1.444 74 F CB -0.022 38.813 39.000 -0.275 0.000 1.114 74 F HN -0.022 nan 8.300 nan 0.000 0.576 75 R N 1.398 121.989 120.500 0.151 0.000 3.422 75 R HA -0.202 4.133 4.340 -0.009 0.000 0.267 75 R C -0.378 176.021 176.300 0.166 0.000 1.074 75 R CA 0.393 56.570 56.100 0.129 0.000 0.718 75 R CB -2.494 27.846 30.300 0.066 0.000 1.157 75 R HN 0.474 nan 8.270 nan 0.000 0.440 76 Q N -1.097 118.852 119.800 0.248 0.000 2.814 76 Q HA 0.563 4.898 4.340 -0.009 0.000 0.322 76 Q C -1.379 174.806 176.000 0.308 0.000 0.861 76 Q CA -1.035 54.906 55.803 0.231 0.000 0.773 76 Q CB 1.605 30.482 28.738 0.231 0.000 1.423 76 Q HN 0.050 nan 8.270 nan 0.000 0.495 77 L N 1.423 122.774 121.223 0.213 0.000 2.319 77 L HA 0.604 4.938 4.340 -0.009 0.000 0.267 77 L C -2.421 174.450 176.870 0.003 0.000 1.011 77 L CA -1.924 52.998 54.840 0.136 0.000 0.818 77 L CB 1.334 43.424 42.059 0.052 0.000 1.316 77 L HN 0.428 nan 8.230 nan 0.000 0.432 78 P HA 0.130 nan 4.420 nan 0.000 0.264 78 P C -1.101 176.053 177.300 -0.243 0.000 1.183 78 P CA 0.085 62.846 63.100 -0.565 0.000 0.763 78 P CB 0.103 31.302 31.700 -0.834 0.000 0.807 79 T N 1.357 115.808 114.554 -0.171 0.000 2.945 79 T HA 0.182 4.527 4.350 -0.009 0.000 0.286 79 T C 1.265 175.920 174.700 -0.075 0.000 1.025 79 T CA -0.666 61.386 62.100 -0.081 0.000 1.039 79 T CB 1.306 70.162 68.868 -0.021 0.000 1.068 79 T HN 0.354 nan 8.240 nan 0.000 0.497 80 E N 0.587 120.759 120.200 -0.047 0.000 2.265 80 E HA -0.123 4.221 4.350 -0.009 0.000 0.196 80 E C 2.059 178.647 176.600 -0.021 0.000 0.996 80 E CA 0.811 57.188 56.400 -0.037 0.000 0.832 80 E CB -0.060 29.624 29.700 -0.027 0.000 0.756 80 E HN 0.682 nan 8.360 nan 0.000 0.491 81 A N 1.402 124.215 122.820 -0.011 0.000 1.935 81 A HA -0.128 4.187 4.320 -0.009 0.000 0.214 81 A C 1.701 179.290 177.584 0.008 0.000 1.178 81 A CA 0.885 52.926 52.037 0.007 0.000 0.640 81 A CB 0.013 19.022 19.000 0.015 0.000 0.825 81 A HN 0.055 nan 8.150 nan 0.000 0.447 82 D N 0.318 120.712 120.400 -0.010 0.000 2.144 82 D HA -0.114 4.521 4.640 -0.009 0.000 0.199 82 D C 1.826 178.106 176.300 -0.034 0.000 0.984 82 D CA 1.191 55.184 54.000 -0.011 0.000 0.834 82 D CB -0.178 40.590 40.800 -0.054 0.000 0.955 82 D HN 0.533 nan 8.370 nan 0.000 0.465 83 I N 0.617 121.158 120.570 -0.049 0.000 2.333 83 I HA -0.187 3.978 4.170 -0.009 0.000 0.246 83 I C 2.406 178.548 176.117 0.042 0.000 1.106 83 I CA 0.573 61.860 61.300 -0.022 0.000 1.411 83 I CB -0.123 37.851 38.000 -0.043 0.000 1.082 83 I HN -0.152 nan 8.210 nan 0.000 0.420 84 Q N 0.713 120.537 119.800 0.040 0.000 2.170 84 Q HA -0.238 4.096 4.340 -0.009 0.000 0.203 84 Q C 1.945 178.029 176.000 0.140 0.000 0.976 84 Q CA 1.536 57.394 55.803 0.091 0.000 0.858 84 Q CB -0.161 28.611 28.738 0.057 0.000 0.907 84 Q HN 0.566 nan 8.270 nan 0.000 0.433 85 E N -0.748 119.504 120.200 0.086 0.000 2.122 85 E HA -0.010 4.334 4.350 -0.009 0.000 0.190 85 E C 1.852 178.492 176.600 0.066 0.000 0.977 85 E CA 0.190 56.631 56.400 0.068 0.000 0.820 85 E CB 0.134 29.862 29.700 0.047 0.000 0.770 85 E HN 0.269 nan 8.360 nan 0.000 0.462 86 M N -0.011 119.626 119.600 0.062 0.000 2.374 86 M HA -0.122 4.353 4.480 -0.009 0.000 0.264 86 M C 1.962 178.340 176.300 0.131 0.000 1.067 86 M CA 0.880 56.206 55.300 0.044 0.000 1.103 86 M CB -0.148 32.419 32.600 -0.056 0.000 1.402 86 M HN 0.240 nan 8.290 nan 0.000 0.444 87 Y N 1.516 121.841 120.300 0.040 0.000 2.133 87 Y HA -0.196 4.348 4.550 -0.010 0.000 0.287 87 Y C 1.964 177.905 175.900 0.069 0.000 1.134 87 Y CA 1.736 59.868 58.100 0.054 0.000 1.133 87 Y CB -0.517 37.956 38.460 0.021 0.000 0.987 87 Y HN 0.203 nan 8.280 nan 0.000 0.502 88 E N 0.189 120.286 120.200 -0.172 0.000 2.108 88 E HA -0.295 4.050 4.350 -0.009 0.000 0.203 88 E C 1.857 178.360 176.600 -0.161 0.000 1.022 88 E CA 2.031 58.293 56.400 -0.229 0.000 0.823 88 E CB -0.220 29.437 29.700 -0.072 0.000 0.744 88 E HN 0.691 nan 8.360 nan 0.000 0.456 89 E N -0.203 119.953 120.200 -0.073 0.000 2.409 89 E HA -0.144 4.201 4.350 -0.009 0.000 0.198 89 E C 1.581 178.125 176.600 -0.094 0.000 1.024 89 E CA 0.064 56.427 56.400 -0.063 0.000 0.861 89 E CB -0.132 29.549 29.700 -0.031 0.000 0.788 89 E HN 0.207 nan 8.360 nan 0.000 0.521 90 F N 2.602 122.412 119.950 -0.234 0.000 2.011 90 F HA -0.282 4.240 4.527 -0.008 0.000 0.296 90 F C 2.152 177.771 175.800 -0.302 0.000 1.144 90 F CA 1.915 59.747 58.000 -0.280 0.000 1.185 90 F CB -0.176 38.649 39.000 -0.292 0.000 0.961 90 F HN -0.064 nan 8.300 nan 0.000 0.485 91 E N 0.163 120.267 120.200 -0.160 0.000 2.063 91 E HA -0.349 3.995 4.350 -0.009 0.000 0.221 91 E C 2.052 178.378 176.600 -0.458 0.000 1.052 91 E CA 2.292 58.458 56.400 -0.389 0.000 0.891 91 E CB -0.654 28.879 29.700 -0.279 0.000 0.792 91 E HN 0.615 nan 8.360 nan 0.000 0.482 92 E N 0.780 120.881 120.200 -0.165 0.000 2.119 92 E HA -0.272 4.073 4.350 -0.009 0.000 0.221 92 E C 2.257 178.807 176.600 -0.082 0.000 1.062 92 E CA 2.105 58.507 56.400 0.003 0.000 0.894 92 E CB -0.809 28.890 29.700 -0.001 0.000 0.785 92 E HN 0.379 nan 8.360 nan 0.000 0.472 93 I N 0.774 121.229 120.570 -0.192 0.000 2.315 93 I HA -0.242 3.922 4.170 -0.009 0.000 0.251 93 I C 2.673 178.630 176.117 -0.266 0.000 1.125 93 I CA 0.808 61.982 61.300 -0.210 0.000 1.392 93 I CB -0.436 37.408 38.000 -0.259 0.000 1.065 93 I HN 0.118 nan 8.210 nan 0.000 0.424 94 L N 0.470 121.418 121.223 -0.459 0.000 2.093 94 L HA -0.120 4.214 4.340 -0.009 0.000 0.208 94 L C 2.221 178.958 176.870 -0.222 0.000 1.085 94 L CA 1.795 56.369 54.840 -0.443 0.000 0.755 94 L CB -0.662 41.016 42.059 -0.635 0.000 0.904 94 L HN -0.046 nan 8.230 nan 0.000 0.435 95 F N 0.456 120.309 119.950 -0.162 0.000 2.075 95 F HA -0.103 4.418 4.527 -0.010 0.000 0.297 95 F C 2.645 178.391 175.800 -0.091 0.000 1.113 95 F CA 1.068 58.996 58.000 -0.120 0.000 1.218 95 F CB -1.569 37.370 39.000 -0.102 0.000 0.984 95 F HN 0.203 nan 8.300 nan 0.000 0.472 96 A N 0.814 123.714 122.820 0.134 0.000 1.896 96 A HA -0.253 4.062 4.320 -0.009 0.000 0.220 96 A C 2.147 179.756 177.584 0.041 0.000 1.206 96 A CA 2.712 54.782 52.037 0.055 0.000 0.647 96 A CB -1.445 17.562 19.000 0.013 0.000 0.828 96 A HN 0.549 nan 8.150 nan 0.000 0.455 97 I N -3.993 116.604 120.570 0.044 0.000 3.645 97 I HA 0.160 4.324 4.170 -0.009 0.000 0.300 97 I C 1.987 178.188 176.117 0.140 0.000 1.260 97 I CA 0.188 61.541 61.300 0.089 0.000 1.365 97 I CB -0.245 37.850 38.000 0.158 0.000 1.077 97 I HN 0.172 nan 8.210 nan 0.000 0.439 98 L N 2.179 123.473 121.223 0.117 0.000 2.123 98 L HA -0.163 4.172 4.340 -0.009 0.000 0.217 98 L C -0.189 176.742 176.870 0.101 0.000 1.081 98 L CA 1.977 56.890 54.840 0.122 0.000 0.772 98 L CB -1.555 40.512 42.059 0.014 0.000 0.890 98 L HN 0.316 nan 8.230 nan 0.000 0.437 99 P HA -0.146 nan 4.420 nan 0.000 0.236 99 P C 0.916 178.196 177.300 -0.032 0.000 1.172 99 P CA 1.240 64.346 63.100 0.011 0.000 0.759 99 P CB -0.108 31.589 31.700 -0.005 0.000 0.843 100 R N -1.812 118.628 120.500 -0.101 0.000 2.308 100 R HA 0.128 4.462 4.340 -0.009 0.000 0.202 100 R C 0.343 176.354 176.300 -0.481 0.000 0.898 100 R CA 0.246 56.151 56.100 -0.324 0.000 1.046 100 R CB 0.171 30.170 30.300 -0.502 0.000 1.026 100 R HN 0.263 nan 8.270 nan 0.000 0.512 101 Y N -0.192 120.156 120.300 0.080 0.000 2.635 101 Y HA 0.418 4.963 4.550 -0.009 0.000 0.373 101 Y C 0.394 176.387 175.900 0.156 0.000 1.000 101 Y CA -0.530 57.648 58.100 0.128 0.000 1.219 101 Y CB 1.395 39.945 38.460 0.151 0.000 1.294 101 Y HN -0.025 nan 8.280 nan 0.000 0.612 102 A N -0.235 122.710 122.820 0.208 0.000 2.579 102 A HA 0.337 4.652 4.320 -0.009 0.000 0.254 102 A C -0.151 177.546 177.584 0.188 0.000 0.873 102 A CA -0.314 51.861 52.037 0.231 0.000 1.106 102 A CB -0.050 19.068 19.000 0.196 0.000 1.222 102 A HN 0.186 nan 8.150 nan 0.000 0.470 103 S N 3.645 119.439 115.700 0.156 0.000 2.499 103 S HA 0.458 4.922 4.470 -0.009 0.000 0.275 103 S C -2.423 172.243 174.600 0.110 0.000 1.257 103 S CA -0.783 57.485 58.200 0.113 0.000 1.050 103 S CB 0.704 63.955 63.200 0.086 0.000 0.937 103 S HN 0.498 nan 8.310 nan 0.000 0.490 104 P HA 0.132 nan 4.420 nan 0.000 0.268 104 P C -0.239 177.064 177.300 0.005 0.000 1.204 104 P CA -0.190 62.898 63.100 -0.019 0.000 0.768 104 P CB 0.401 32.063 31.700 -0.063 0.000 0.842 105 I N 2.620 123.189 120.570 -0.002 0.000 2.815 105 I HA -0.102 4.063 4.170 -0.009 0.000 0.291 105 I C 1.486 177.633 176.117 0.050 0.000 1.209 105 I CA 0.226 61.574 61.300 0.079 0.000 1.431 105 I CB -0.207 37.830 38.000 0.061 0.000 1.351 105 I HN 0.420 nan 8.210 nan 0.000 0.585 106 N N 3.301 122.063 118.700 0.105 0.000 2.356 106 N HA 0.088 4.823 4.740 -0.009 0.000 0.252 106 N C 0.952 176.483 175.510 0.034 0.000 1.241 106 N CA 1.630 54.715 53.050 0.058 0.000 0.861 106 N CB 0.495 39.018 38.487 0.061 0.000 1.075 106 N HN 0.812 nan 8.380 nan 0.000 0.461 107 G N 0.612 109.416 108.800 0.007 0.000 2.220 107 G HA2 -0.316 3.639 3.960 -0.009 0.000 0.269 107 G HA3 -0.316 3.639 3.960 -0.009 0.000 0.269 107 G C 1.012 175.893 174.900 -0.032 0.000 0.977 107 G CA 0.607 45.705 45.100 -0.004 0.000 0.634 107 G HN 0.448 nan 8.290 nan 0.000 0.539 108 V N 0.718 120.592 119.914 -0.066 0.000 2.358 108 V HA -0.147 3.968 4.120 -0.009 0.000 0.246 108 V C 2.801 178.808 176.094 -0.145 0.000 1.047 108 V CA 2.853 65.074 62.300 -0.132 0.000 1.035 108 V CB -0.435 31.243 31.823 -0.241 0.000 0.658 108 V HN 0.574 nan 8.190 nan 0.000 0.452 109 K N 0.288 120.618 120.400 -0.117 0.000 2.074 109 K HA -0.257 4.057 4.320 -0.009 0.000 0.209 109 K C 1.939 178.513 176.600 -0.042 0.000 1.048 109 K CA 2.089 58.332 56.287 -0.074 0.000 0.926 109 K CB -0.258 32.221 32.500 -0.034 0.000 0.713 109 K HN 0.616 nan 8.250 nan 0.000 0.444 110 E N 0.230 120.411 120.200 -0.032 0.000 2.418 110 E HA -0.085 4.260 4.350 -0.009 0.000 0.197 110 E C 1.636 178.228 176.600 -0.013 0.000 1.026 110 E CA 0.569 56.959 56.400 -0.016 0.000 0.862 110 E CB 0.219 29.913 29.700 -0.010 0.000 0.799 110 E HN 0.061 nan 8.360 nan 0.000 0.518 111 V N 0.775 120.677 119.914 -0.020 0.000 2.795 111 V HA -0.089 4.026 4.120 -0.009 0.000 0.243 111 V C 1.969 178.066 176.094 0.005 0.000 1.069 111 V CA 0.517 62.816 62.300 -0.002 0.000 1.089 111 V CB 0.013 31.841 31.823 0.007 0.000 0.756 111 V HN 0.269 nan 8.190 nan 0.000 0.471 112 I N 1.189 121.742 120.570 -0.029 0.000 2.202 112 I HA -0.146 4.018 4.170 -0.009 0.000 0.242 112 I C 2.595 178.715 176.117 0.005 0.000 1.091 112 I CA 1.943 63.227 61.300 -0.026 0.000 1.368 112 I CB -1.192 36.760 38.000 -0.080 0.000 1.058 112 I HN 0.316 nan 8.210 nan 0.000 0.410 113 A N -0.642 122.178 122.820 -0.000 0.000 2.225 113 A HA -0.138 4.176 4.320 -0.009 0.000 0.215 113 A C 2.470 180.058 177.584 0.007 0.000 1.164 113 A CA 1.704 53.745 52.037 0.006 0.000 0.710 113 A CB -0.427 18.575 19.000 0.004 0.000 0.780 113 A HN 0.418 nan 8.150 nan 0.000 0.473 114 S N -1.292 114.413 115.700 0.008 0.000 2.497 114 S HA 0.173 4.638 4.470 -0.009 0.000 0.221 114 S C 1.699 176.307 174.600 0.013 0.000 1.037 114 S CA 0.233 58.438 58.200 0.008 0.000 0.920 114 S CB -0.284 62.919 63.200 0.005 0.000 0.800 114 S HN 0.498 nan 8.310 nan 0.000 0.505 115 L N 0.852 122.091 121.223 0.027 0.000 2.044 115 L HA 0.112 4.446 4.340 -0.009 0.000 0.205 115 L C 2.756 179.644 176.870 0.030 0.000 1.075 115 L CA 1.005 55.867 54.840 0.038 0.000 0.747 115 L CB -0.361 41.748 42.059 0.082 0.000 0.903 115 L HN 0.208 nan 8.230 nan 0.000 0.435 116 R N -0.059 120.460 120.500 0.030 0.000 2.152 116 R HA -0.161 4.174 4.340 -0.009 0.000 0.232 116 R C 1.624 177.932 176.300 0.013 0.000 1.117 116 R CA 0.822 56.936 56.100 0.024 0.000 0.981 116 R CB -0.095 30.219 30.300 0.023 0.000 0.870 116 R HN 0.295 nan 8.270 nan 0.000 0.451 117 E N 0.472 120.677 120.200 0.009 0.000 2.365 117 E HA -0.025 4.320 4.350 -0.009 0.000 0.188 117 E C 0.578 177.178 176.600 -0.001 0.000 1.102 117 E CA 0.051 56.453 56.400 0.004 0.000 0.927 117 E CB 0.282 29.984 29.700 0.003 0.000 1.073 117 E HN 0.176 nan 8.360 nan 0.000 0.467 118 R N -1.591 118.909 120.500 -0.001 0.000 2.539 118 R HA 0.117 4.452 4.340 -0.009 0.000 0.342 118 R C 0.613 176.907 176.300 -0.009 0.000 0.941 118 R CA 0.501 56.596 56.100 -0.008 0.000 1.146 118 R CB 1.394 31.686 30.300 -0.013 0.000 1.541 118 R HN 0.178 nan 8.270 nan 0.000 0.525 119 G N 2.310 111.109 108.800 -0.001 0.000 2.182 119 G HA2 -0.215 3.740 3.960 -0.009 0.000 0.248 119 G HA3 -0.215 3.740 3.960 -0.009 0.000 0.248 119 G C 0.120 175.021 174.900 0.001 0.000 1.042 119 G CA -0.044 45.056 45.100 -0.000 0.000 0.775 119 G HN 0.101 nan 8.290 nan 0.000 0.501 120 I N -0.484 120.092 120.570 0.010 0.000 2.797 120 I HA 0.461 4.625 4.170 -0.009 0.000 0.310 120 I C 0.818 176.958 176.117 0.039 0.000 0.990 120 I CA -0.341 60.968 61.300 0.016 0.000 1.228 120 I CB 1.293 39.304 38.000 0.020 0.000 1.406 120 I HN 0.073 nan 8.210 nan 0.000 0.534 121 K N 3.731 124.162 120.400 0.052 0.000 2.208 121 K HA 0.689 5.003 4.320 -0.009 0.000 0.247 121 K C -1.015 175.660 176.600 0.125 0.000 0.953 121 K CA -0.673 55.660 56.287 0.075 0.000 0.837 121 K CB 2.362 34.898 32.500 0.061 0.000 1.131 121 K HN 0.384 nan 8.250 nan 0.000 0.431 122 I N 1.705 122.362 120.570 0.145 0.000 2.420 122 I HA 0.303 4.468 4.170 -0.009 0.000 0.282 122 I C 0.226 176.482 176.117 0.231 0.000 1.019 122 I CA -0.588 60.837 61.300 0.209 0.000 1.130 122 I CB 1.712 39.814 38.000 0.170 0.000 1.262 122 I HN 0.718 nan 8.210 nan 0.000 0.454 123 G N 3.709 112.675 108.800 0.276 0.000 2.938 123 G HA2 0.851 4.806 3.960 -0.009 0.000 0.258 123 G HA3 0.851 4.806 3.960 -0.009 0.000 0.258 123 G C -0.834 174.245 174.900 0.298 0.000 1.356 123 G CA -0.518 44.758 45.100 0.294 0.000 1.052 123 G HN 0.642 nan 8.290 nan 0.000 0.550 124 S N -2.099 113.768 115.700 0.279 0.000 2.597 124 S HA 0.698 5.162 4.470 -0.009 0.000 0.274 124 S C -0.741 174.038 174.600 0.299 0.000 1.132 124 S CA 0.081 58.468 58.200 0.311 0.000 0.835 124 S CB 1.363 64.783 63.200 0.367 0.000 1.092 124 S HN 1.740 nan 8.310 nan 0.000 0.457 125 T N -1.390 113.352 114.554 0.313 0.000 2.883 125 T HA 0.892 5.236 4.350 -0.009 0.000 0.296 125 T C -0.370 174.516 174.700 0.309 0.000 1.117 125 T CA -0.225 62.020 62.100 0.242 0.000 1.006 125 T CB 1.643 70.599 68.868 0.146 0.000 1.191 125 T HN 1.468 nan 8.240 nan 0.000 0.508 126 T N -1.660 113.012 114.554 0.197 0.000 2.711 126 T HA 0.649 4.994 4.350 -0.009 0.000 0.302 126 T C 0.789 175.529 174.700 0.066 0.000 1.373 126 T CA 0.124 62.316 62.100 0.154 0.000 1.000 126 T CB 1.070 70.007 68.868 0.114 0.000 1.483 126 T HN 1.069 nan 8.240 nan 0.000 0.499 127 G N -0.558 108.236 108.800 -0.011 0.000 2.833 127 G HA2 0.228 4.183 3.960 -0.009 0.000 0.210 127 G HA3 0.228 4.183 3.960 -0.009 0.000 0.210 127 G C 0.194 175.142 174.900 0.079 0.000 1.139 127 G CA -0.144 44.956 45.100 0.001 0.000 0.771 127 G HN 0.691 nan 8.290 nan 0.000 0.535 128 Y N 2.427 122.740 120.300 0.022 0.000 2.683 128 Y HA 0.137 4.681 4.550 -0.010 0.000 0.340 128 Y C 1.689 177.584 175.900 -0.010 0.000 1.245 128 Y CA -0.160 57.938 58.100 -0.004 0.000 1.485 128 Y CB 0.619 39.051 38.460 -0.047 0.000 1.328 128 Y HN 0.049 nan 8.280 nan 0.000 0.603 129 T N 0.148 114.804 114.554 0.170 0.000 2.860 129 T HA 0.103 4.447 4.350 -0.009 0.000 0.299 129 T C 1.182 175.913 174.700 0.053 0.000 1.045 129 T CA -0.805 61.352 62.100 0.096 0.000 1.071 129 T CB 1.271 70.195 68.868 0.094 0.000 0.985 129 T HN 0.776 nan 8.240 nan 0.000 0.537 130 R N 0.564 121.085 120.500 0.035 0.000 2.117 130 R HA -0.195 4.139 4.340 -0.009 0.000 0.243 130 R C 2.250 178.548 176.300 -0.005 0.000 1.143 130 R CA 2.146 58.246 56.100 -0.000 0.000 0.968 130 R CB -0.341 29.961 30.300 0.004 0.000 0.863 130 R HN 0.966 nan 8.270 nan 0.000 0.444 131 E N -0.188 120.035 120.200 0.038 0.000 2.274 131 E HA -0.164 4.181 4.350 -0.009 0.000 0.194 131 E C 1.830 178.481 176.600 0.084 0.000 0.996 131 E CA 0.964 57.391 56.400 0.045 0.000 0.840 131 E CB 0.022 29.783 29.700 0.102 0.000 0.772 131 E HN 0.409 nan 8.360 nan 0.000 0.491 132 M N -0.421 119.236 119.600 0.094 0.000 2.287 132 M HA -0.013 4.462 4.480 -0.009 0.000 0.266 132 M C 1.912 178.129 176.300 -0.137 0.000 1.079 132 M CA 0.642 55.953 55.300 0.017 0.000 1.146 132 M CB 0.100 32.596 32.600 -0.174 0.000 1.374 132 M HN 0.189 nan 8.290 nan 0.000 0.435 133 M N 0.313 119.827 119.600 -0.144 0.000 2.374 133 M HA -0.138 4.336 4.480 -0.009 0.000 0.264 133 M C 1.082 177.270 176.300 -0.187 0.000 1.067 133 M CA 1.372 56.534 55.300 -0.230 0.000 1.103 133 M CB -1.160 31.300 32.600 -0.234 0.000 1.402 133 M HN 0.113 nan 8.290 nan 0.000 0.444 134 D N 0.047 120.377 120.400 -0.116 0.000 2.263 134 D HA -0.041 4.594 4.640 -0.009 0.000 0.208 134 D C 1.971 178.217 176.300 -0.089 0.000 0.971 134 D CA 1.018 54.962 54.000 -0.093 0.000 0.867 134 D CB 0.193 40.944 40.800 -0.081 0.000 0.929 134 D HN 0.388 nan 8.370 nan 0.000 0.492 135 I N -0.641 119.873 120.570 -0.093 0.000 2.685 135 I HA -0.117 4.047 4.170 -0.009 0.000 0.251 135 I C 2.339 178.420 176.117 -0.061 0.000 1.102 135 I CA 0.166 61.425 61.300 -0.068 0.000 1.442 135 I CB -0.296 37.676 38.000 -0.047 0.000 1.194 135 I HN -0.199 nan 8.210 nan 0.000 0.448 136 V N 1.821 121.672 119.914 -0.106 0.000 2.231 136 V HA -0.381 3.734 4.120 -0.009 0.000 0.250 136 V C 2.847 178.933 176.094 -0.013 0.000 1.058 136 V CA 2.421 64.683 62.300 -0.064 0.000 1.022 136 V CB -1.286 30.440 31.823 -0.162 0.000 0.640 136 V HN 0.528 nan 8.190 nan 0.000 0.445 137 A N -0.531 122.202 122.820 -0.146 0.000 1.948 137 A HA -0.324 3.991 4.320 -0.009 0.000 0.220 137 A C 2.352 179.961 177.584 0.042 0.000 1.177 137 A CA 2.486 54.491 52.037 -0.054 0.000 0.636 137 A CB -0.544 18.364 19.000 -0.152 0.000 0.815 137 A HN 0.602 nan 8.150 nan 0.000 0.449 138 K N -0.624 119.778 120.400 0.003 0.000 1.984 138 K HA -0.146 4.168 4.320 -0.009 0.000 0.209 138 K C 1.848 178.475 176.600 0.046 0.000 1.046 138 K CA 1.401 57.698 56.287 0.016 0.000 0.934 138 K CB -0.202 32.292 32.500 -0.010 0.000 0.717 138 K HN 0.379 nan 8.250 nan 0.000 0.438 139 E N 0.182 120.413 120.200 0.051 0.000 2.265 139 E HA -0.162 4.183 4.350 -0.009 0.000 0.196 139 E C 1.761 178.430 176.600 0.115 0.000 0.996 139 E CA 0.984 57.424 56.400 0.068 0.000 0.832 139 E CB 0.012 29.748 29.700 0.061 0.000 0.756 139 E HN 0.441 nan 8.360 nan 0.000 0.491 140 A N 1.211 124.139 122.820 0.180 0.000 1.930 140 A HA 0.064 4.379 4.320 -0.009 0.000 0.215 140 A C 2.407 180.108 177.584 0.194 0.000 1.176 140 A CA 1.368 53.560 52.037 0.259 0.000 0.632 140 A CB -0.338 18.955 19.000 0.488 0.000 0.819 140 A HN 0.249 nan 8.150 nan 0.000 0.445 141 A N 0.043 122.948 122.820 0.142 0.000 1.933 141 A HA -0.063 4.252 4.320 -0.009 0.000 0.218 141 A C 2.141 179.767 177.584 0.070 0.000 1.175 141 A CA 1.484 53.573 52.037 0.087 0.000 0.628 141 A CB -0.621 18.411 19.000 0.053 0.000 0.814 141 A HN 0.473 nan 8.150 nan 0.000 0.444 142 L N -1.102 120.159 121.223 0.063 0.000 2.046 142 L HA -0.232 4.103 4.340 -0.009 0.000 0.208 142 L C 2.482 179.383 176.870 0.051 0.000 1.077 142 L CA 1.563 56.430 54.840 0.046 0.000 0.747 142 L CB -0.489 41.591 42.059 0.036 0.000 0.896 142 L HN 0.476 nan 8.230 nan 0.000 0.432 143 Q N -0.521 119.321 119.800 0.070 0.000 2.365 143 Q HA 0.115 4.450 4.340 -0.009 0.000 0.203 143 Q C 1.045 177.092 176.000 0.078 0.000 0.929 143 Q CA 0.523 56.367 55.803 0.068 0.000 0.948 143 Q CB 0.613 29.395 28.738 0.073 0.000 1.043 143 Q HN 0.610 nan 8.270 nan 0.000 0.505 144 G N 0.514 109.368 108.800 0.090 0.000 2.154 144 G HA2 -0.272 3.683 3.960 -0.009 0.000 0.186 144 G HA3 -0.272 3.683 3.960 -0.009 0.000 0.186 144 G C -0.829 174.165 174.900 0.157 0.000 1.000 144 G CA -0.384 44.773 45.100 0.095 0.000 0.664 144 G HN 0.324 nan 8.290 nan 0.000 0.513 145 Y N 0.459 120.766 120.300 0.012 0.000 2.354 145 Y HA 0.679 5.223 4.550 -0.009 0.000 0.330 145 Y C -0.765 175.149 175.900 0.024 0.000 1.011 145 Y CA -1.514 56.573 58.100 -0.021 0.000 1.099 145 Y CB 1.606 40.021 38.460 -0.075 0.000 1.179 145 Y HN 0.086 nan 8.280 nan 0.000 0.442 146 K N 8.577 128.666 120.400 -0.518 0.000 2.687 146 K HA 0.442 4.757 4.320 -0.009 0.000 0.249 146 K C -2.978 173.352 176.600 -0.450 0.000 0.994 146 K CA -1.819 54.194 56.287 -0.457 0.000 0.913 146 K CB 1.351 33.769 32.500 -0.137 0.000 1.202 146 K HN 0.451 nan 8.250 nan 0.000 0.460 147 P HA 0.077 nan 4.420 nan 0.000 0.269 147 P C -0.114 177.177 177.300 -0.015 0.000 1.217 147 P CA -0.169 62.797 63.100 -0.223 0.000 0.783 147 P CB 0.678 32.314 31.700 -0.106 0.000 0.898 148 D N -0.746 119.696 120.400 0.069 0.000 2.182 148 D HA -0.038 4.597 4.640 -0.009 0.000 0.201 148 D C 0.204 176.668 176.300 0.273 0.000 0.986 148 D CA 1.599 55.679 54.000 0.134 0.000 0.847 148 D CB -0.221 40.658 40.800 0.131 0.000 0.942 148 D HN 0.275 nan 8.370 nan 0.000 0.467 149 F N -0.672 119.323 119.950 0.074 0.000 2.654 149 F HA 0.468 4.988 4.527 -0.011 0.000 0.308 149 F C -1.949 173.940 175.800 0.147 0.000 1.108 149 F CA -1.525 56.534 58.000 0.098 0.000 0.957 149 F CB 1.463 40.521 39.000 0.097 0.000 1.309 149 F HN -0.263 nan 8.300 nan 0.000 0.446 150 L N 5.075 125.904 121.223 -0.656 0.000 2.431 150 L HA 0.899 5.233 4.340 -0.009 0.000 0.266 150 L C -1.937 174.604 176.870 -0.548 0.000 0.978 150 L CA -0.554 54.084 54.840 -0.337 0.000 0.822 150 L CB 2.011 44.015 42.059 -0.092 0.000 1.310 150 L HN 0.393 nan 8.230 nan 0.000 0.409 151 V N 2.135 121.915 119.914 -0.223 0.000 2.962 151 V HA 0.886 5.001 4.120 -0.009 0.000 0.313 151 V C -0.056 176.028 176.094 -0.016 0.000 1.099 151 V CA -0.031 62.191 62.300 -0.128 0.000 0.971 151 V CB 2.071 33.894 31.823 0.000 0.000 1.028 151 V HN 0.961 nan 8.190 nan 0.000 0.430 152 T N -0.131 114.424 114.554 0.001 0.000 2.901 152 T HA 0.535 4.880 4.350 -0.009 0.000 0.293 152 T C -2.497 172.238 174.700 0.059 0.000 1.084 152 T CA -2.178 59.940 62.100 0.030 0.000 1.008 152 T CB 2.244 71.118 68.868 0.010 0.000 1.170 152 T HN 0.358 nan 8.240 nan 0.000 0.509 153 P HA -0.030 nan 4.420 nan 0.000 0.224 153 P C 0.651 177.998 177.300 0.078 0.000 1.142 153 P CA 0.859 64.009 63.100 0.083 0.000 0.778 153 P CB 0.007 31.756 31.700 0.080 0.000 0.764 154 D N -1.231 119.206 120.400 0.062 0.000 2.347 154 D HA -0.057 4.578 4.640 -0.009 0.000 0.213 154 D C 0.848 177.181 176.300 0.055 0.000 0.985 154 D CA 0.805 54.837 54.000 0.054 0.000 0.879 154 D CB -0.135 40.691 40.800 0.042 0.000 0.919 154 D HN 0.230 nan 8.370 nan 0.000 0.526 155 D N 0.195 120.634 120.400 0.065 0.000 2.350 155 D HA 0.003 4.638 4.640 -0.009 0.000 0.213 155 D C 1.001 177.355 176.300 0.090 0.000 1.031 155 D CA 0.251 54.295 54.000 0.074 0.000 0.861 155 D CB 1.104 41.952 40.800 0.079 0.000 0.926 155 D HN 0.138 nan 8.370 nan 0.000 0.520 156 V N -2.690 117.287 119.914 0.105 0.000 3.126 156 V HA 0.438 4.553 4.120 -0.009 0.000 0.314 156 V C -1.983 174.174 176.094 0.105 0.000 1.138 156 V CA -1.639 60.736 62.300 0.125 0.000 1.034 156 V CB 1.371 33.334 31.823 0.232 0.000 1.075 156 V HN -0.363 nan 8.190 nan 0.000 0.442 157 P HA 0.187 nan 4.420 nan 0.000 0.219 157 P C 0.259 177.604 177.300 0.076 0.000 1.146 157 P CA 1.917 65.037 63.100 0.034 0.000 0.808 157 P CB 0.096 31.745 31.700 -0.085 0.000 0.779 158 A N -1.660 121.276 122.820 0.193 0.000 2.612 158 A HA 0.628 4.943 4.320 -0.009 0.000 0.293 158 A C 0.131 177.791 177.584 0.127 0.000 1.075 158 A CA -0.203 51.864 52.037 0.050 0.000 0.680 158 A CB 0.919 19.707 19.000 -0.353 0.000 1.279 158 A HN 0.130 nan 8.150 nan 0.000 0.411 159 G N -0.169 108.702 108.800 0.119 0.000 2.630 159 G HA2 0.522 4.477 3.960 -0.009 0.000 0.223 159 G HA3 0.522 4.477 3.960 -0.009 0.000 0.223 159 G C 0.057 175.024 174.900 0.113 0.000 1.434 159 G CA -0.854 44.313 45.100 0.112 0.000 1.057 159 G HN 0.896 nan 8.290 nan 0.000 0.570 160 R N 0.116 120.647 120.500 0.051 0.000 2.756 160 R HA 0.082 4.417 4.340 -0.009 0.000 0.264 160 R C -1.398 174.909 176.300 0.010 0.000 1.026 160 R CA -0.600 55.494 56.100 -0.010 0.000 1.121 160 R CB 0.435 30.726 30.300 -0.016 0.000 0.999 160 R HN 0.233 nan 8.270 nan 0.000 0.449 161 P HA -0.068 nan 4.420 nan 0.000 0.225 161 P C -0.507 176.561 177.300 -0.387 0.000 1.156 161 P CA 0.744 63.692 63.100 -0.252 0.000 0.787 161 P CB 0.126 31.636 31.700 -0.316 0.000 0.802 162 Y N 1.029 121.104 120.300 -0.374 0.000 2.812 162 Y HA -0.039 4.510 4.550 -0.003 0.000 0.348 162 Y C -0.744 174.722 175.900 -0.724 0.000 1.274 162 Y CA -0.979 56.684 58.100 -0.729 0.000 1.489 162 Y CB -0.706 37.127 38.460 -1.045 0.000 1.348 162 Y HN 0.068 nan 8.280 nan 0.000 0.646 163 P HA -0.005 nan 4.420 nan 0.000 0.262 163 P C 0.560 177.520 177.300 -0.566 0.000 1.304 163 P CA 0.427 63.132 63.100 -0.659 0.000 0.859 163 P CB 0.021 31.280 31.700 -0.735 0.000 1.310 164 W N 0.744 121.912 121.300 -0.219 0.000 2.302 164 W HA -0.186 4.476 4.660 0.002 0.000 0.320 164 W C 2.442 178.955 176.519 -0.011 0.000 1.241 164 W CA 0.445 57.742 57.345 -0.080 0.000 1.264 164 W CB -1.198 28.284 29.460 0.037 0.000 1.154 164 W HN -0.130 nan 8.180 nan 0.000 0.483 165 M N -0.735 118.994 119.600 0.214 0.000 2.149 165 M HA -0.222 4.253 4.480 -0.009 0.000 0.261 165 M C 2.064 178.465 176.300 0.169 0.000 1.064 165 M CA 1.343 56.752 55.300 0.183 0.000 1.102 165 M CB -1.059 31.619 32.600 0.130 0.000 1.369 165 M HN 0.126 nan 8.290 nan 0.000 0.408 166 C N -0.591 118.752 119.300 0.073 0.000 2.440 166 C HA -0.157 4.298 4.460 -0.009 0.000 0.278 166 C C 2.586 177.724 174.990 0.246 0.000 1.295 166 C CA 0.587 59.667 59.018 0.103 0.000 1.738 166 C CB -1.075 26.665 27.740 -0.001 0.000 1.987 166 C HN 0.514 nan 8.230 nan 0.000 0.492 167 Y N 0.563 120.986 120.300 0.204 0.000 2.181 167 Y HA -0.225 4.316 4.550 -0.014 0.000 0.288 167 Y C 2.736 178.743 175.900 0.178 0.000 1.146 167 Y CA 1.009 59.224 58.100 0.192 0.000 1.164 167 Y CB -0.304 38.295 38.460 0.233 0.000 0.982 167 Y HN 0.319 nan 8.280 nan 0.000 0.515 168 K N 0.586 121.209 120.400 0.371 0.000 2.032 168 K HA -0.221 4.093 4.320 -0.009 0.000 0.209 168 K C 1.742 178.517 176.600 0.292 0.000 1.048 168 K CA 1.419 57.889 56.287 0.305 0.000 0.927 168 K CB -0.298 32.397 32.500 0.325 0.000 0.712 168 K HN 0.387 nan 8.250 nan 0.000 0.441 169 N N 0.287 119.185 118.700 0.331 0.000 2.137 169 N HA -0.204 4.530 4.740 -0.009 0.000 0.190 169 N C 1.721 177.346 175.510 0.191 0.000 1.017 169 N CA 1.264 54.505 53.050 0.318 0.000 0.859 169 N CB -0.079 38.588 38.487 0.301 0.000 1.002 169 N HN 0.226 nan 8.380 nan 0.000 0.428 170 A N 1.375 124.315 122.820 0.200 0.000 1.902 170 A HA -0.123 4.192 4.320 -0.009 0.000 0.217 170 A C 2.296 179.949 177.584 0.114 0.000 1.181 170 A CA 1.192 53.327 52.037 0.163 0.000 0.623 170 A CB -0.407 18.712 19.000 0.198 0.000 0.818 170 A HN 0.202 nan 8.150 nan 0.000 0.443 171 M N -1.493 118.170 119.600 0.105 0.000 2.077 171 M HA -0.145 4.330 4.480 -0.009 0.000 0.261 171 M C 2.242 178.534 176.300 -0.014 0.000 1.070 171 M CA 1.946 57.279 55.300 0.055 0.000 1.125 171 M CB -0.443 32.191 32.600 0.057 0.000 1.339 171 M HN 0.423 nan 8.290 nan 0.000 0.409 172 E N 1.020 121.166 120.200 -0.091 0.000 2.110 172 E HA -0.111 4.233 4.350 -0.009 0.000 0.193 172 E C 1.759 178.231 176.600 -0.214 0.000 0.988 172 E CA 1.323 57.547 56.400 -0.293 0.000 0.804 172 E CB -0.276 28.931 29.700 -0.822 0.000 0.745 172 E HN 0.473 nan 8.360 nan 0.000 0.458 173 L N -1.513 119.653 121.223 -0.095 0.000 2.418 173 L HA 0.198 4.532 4.340 -0.009 0.000 0.218 173 L C 1.250 178.116 176.870 -0.007 0.000 1.125 173 L CA 0.419 55.240 54.840 -0.033 0.000 0.835 173 L CB -0.248 41.831 42.059 0.034 0.000 0.953 173 L HN 0.381 nan 8.230 nan 0.000 0.454 174 G N 1.128 109.935 108.800 0.011 0.000 2.248 174 G HA2 -0.206 3.749 3.960 -0.009 0.000 0.263 174 G HA3 -0.206 3.749 3.960 -0.009 0.000 0.263 174 G C -0.251 174.665 174.900 0.027 0.000 1.082 174 G CA 0.027 45.149 45.100 0.037 0.000 0.863 174 G HN 0.105 nan 8.290 nan 0.000 0.495 175 V N -0.147 119.794 119.914 0.044 0.000 2.715 175 V HA 0.765 4.880 4.120 -0.009 0.000 0.310 175 V C 0.700 176.836 176.094 0.070 0.000 1.054 175 V CA 0.053 62.349 62.300 -0.007 0.000 0.928 175 V CB 1.709 33.558 31.823 0.044 0.000 1.007 175 V HN 0.554 nan 8.190 nan 0.000 0.437 176 Y N 2.119 122.459 120.300 0.068 0.000 3.012 176 Y HA 0.511 5.056 4.550 -0.008 0.000 0.236 176 Y C -1.972 173.916 175.900 -0.019 0.000 1.017 176 Y CA -0.784 57.328 58.100 0.021 0.000 1.364 176 Y CB -1.442 37.014 38.460 -0.007 0.000 1.491 176 Y HN 0.453 nan 8.280 nan 0.000 0.435 177 P HA 0.007 nan 4.420 nan 0.000 0.265 177 P C 0.769 178.089 177.300 0.032 0.000 1.222 177 P CA 0.444 63.559 63.100 0.025 0.000 0.767 177 P CB 0.969 32.549 31.700 -0.200 0.000 0.801 178 M N 3.241 122.888 119.600 0.078 0.000 2.089 178 M HA -0.215 4.260 4.480 -0.009 0.000 0.257 178 M C 1.446 177.806 176.300 0.100 0.000 1.071 178 M CA 1.923 57.286 55.300 0.105 0.000 1.096 178 M CB -2.045 30.618 32.600 0.104 0.000 1.330 178 M HN 0.521 nan 8.290 nan 0.000 0.403 179 N N -0.579 118.144 118.700 0.038 0.000 2.654 179 N HA -0.148 4.587 4.740 -0.009 0.000 0.204 179 N C 0.835 176.605 175.510 0.433 0.000 1.446 179 N CA 0.260 53.339 53.050 0.048 0.000 0.895 179 N CB -0.481 37.953 38.487 -0.088 0.000 1.132 179 N HN 0.592 nan 8.380 nan 0.000 0.462 180 H N -0.652 118.522 119.070 0.174 0.000 2.784 180 H HA 0.306 4.857 4.556 -0.008 0.000 0.273 180 H C -0.228 175.174 175.328 0.123 0.000 1.112 180 H CA -0.406 55.727 56.048 0.143 0.000 1.162 180 H CB 0.544 30.341 29.762 0.058 0.000 1.586 180 H HN 0.265 nan 8.280 nan 0.000 0.548 181 M N 1.365 121.121 119.600 0.260 0.000 2.393 181 M HA 0.365 4.840 4.480 -0.009 0.000 0.299 181 M C -0.991 175.410 176.300 0.168 0.000 1.103 181 M CA -0.478 54.918 55.300 0.160 0.000 0.910 181 M CB 3.311 35.988 32.600 0.129 0.000 1.659 181 M HN -0.057 nan 8.290 nan 0.000 0.445 182 I N 2.308 122.918 120.570 0.067 0.000 2.498 182 I HA 0.466 4.630 4.170 -0.009 0.000 0.301 182 I C -0.128 175.943 176.117 -0.077 0.000 0.984 182 I CA -0.799 60.509 61.300 0.014 0.000 1.204 182 I CB 1.554 39.492 38.000 -0.104 0.000 1.362 182 I HN 0.501 nan 8.210 nan 0.000 0.471 183 K N 5.319 125.671 120.400 -0.080 0.000 2.376 183 K HA 0.541 4.855 4.320 -0.009 0.000 0.257 183 K C -1.662 174.831 176.600 -0.178 0.000 0.939 183 K CA -0.540 55.673 56.287 -0.122 0.000 0.809 183 K CB 1.900 34.368 32.500 -0.053 0.000 1.121 183 K HN 0.326 nan 8.250 nan 0.000 0.425 184 V N 2.826 122.578 119.914 -0.269 0.000 2.487 184 V HA 0.727 4.841 4.120 -0.009 0.000 0.298 184 V C 0.414 176.422 176.094 -0.143 0.000 1.028 184 V CA -0.604 61.549 62.300 -0.244 0.000 0.860 184 V CB 1.648 33.262 31.823 -0.348 0.000 0.991 184 V HN 0.911 nan 8.190 nan 0.000 0.427 185 G N 2.429 111.143 108.800 -0.144 0.000 2.866 185 G HA2 0.608 4.563 3.960 -0.009 0.000 0.289 185 G HA3 0.608 4.563 3.960 -0.009 0.000 0.289 185 G C -0.513 174.314 174.900 -0.123 0.000 1.396 185 G CA 0.030 45.073 45.100 -0.095 0.000 0.848 185 G HN 0.611 nan 8.290 nan 0.000 0.515 186 D N -1.467 118.918 120.400 -0.026 0.000 2.527 186 D HA 0.136 4.771 4.640 -0.009 0.000 0.224 186 D C 0.484 176.915 176.300 0.218 0.000 1.217 186 D CA 0.343 54.385 54.000 0.070 0.000 0.819 186 D CB 0.642 41.469 40.800 0.045 0.000 1.061 186 D HN 0.531 nan 8.370 nan 0.000 0.515 187 T N -3.635 111.027 114.554 0.180 0.000 2.841 187 T HA 0.352 4.697 4.350 -0.009 0.000 0.296 187 T C 1.193 176.009 174.700 0.193 0.000 1.166 187 T CA -0.546 61.671 62.100 0.195 0.000 1.007 187 T CB 1.797 70.710 68.868 0.074 0.000 1.253 187 T HN -0.255 nan 8.240 nan 0.000 0.511 188 V N 0.992 120.986 119.914 0.133 0.000 2.332 188 V HA -0.173 3.942 4.120 -0.009 0.000 0.248 188 V C 2.946 179.066 176.094 0.043 0.000 1.055 188 V CA 2.536 64.893 62.300 0.095 0.000 1.038 188 V CB -0.974 30.867 31.823 0.030 0.000 0.651 188 V HN 1.066 nan 8.190 nan 0.000 0.450 189 S N -0.331 115.379 115.700 0.018 0.000 2.387 189 S HA -0.287 4.177 4.470 -0.009 0.000 0.230 189 S C 1.633 176.223 174.600 -0.017 0.000 1.035 189 S CA 2.191 60.384 58.200 -0.011 0.000 1.014 189 S CB -0.451 62.742 63.200 -0.010 0.000 0.836 189 S HN 0.723 nan 8.310 nan 0.000 0.466 190 D N 0.057 120.458 120.400 0.000 0.000 2.178 190 D HA -0.015 4.620 4.640 -0.009 0.000 0.202 190 D C 1.935 178.215 176.300 -0.032 0.000 0.974 190 D CA 0.836 54.825 54.000 -0.018 0.000 0.841 190 D CB -0.030 40.757 40.800 -0.022 0.000 0.953 190 D HN 0.298 nan 8.370 nan 0.000 0.478 191 M N 0.261 119.852 119.600 -0.015 0.000 2.156 191 M HA -0.018 4.456 4.480 -0.009 0.000 0.264 191 M C 1.833 178.120 176.300 -0.022 0.000 1.067 191 M CA 1.291 56.584 55.300 -0.012 0.000 1.131 191 M CB -0.744 31.874 32.600 0.030 0.000 1.368 191 M HN -0.078 nan 8.290 nan 0.000 0.416 192 K N 0.149 120.527 120.400 -0.037 0.000 2.009 192 K HA -0.217 4.097 4.320 -0.009 0.000 0.210 192 K C 2.001 178.540 176.600 -0.102 0.000 1.049 192 K CA 1.734 57.977 56.287 -0.072 0.000 0.929 192 K CB -0.301 32.144 32.500 -0.091 0.000 0.714 192 K HN 0.443 nan 8.250 nan 0.000 0.440 193 E N 0.388 120.526 120.200 -0.104 0.000 2.048 193 E HA -0.236 4.108 4.350 -0.009 0.000 0.202 193 E C 2.090 178.625 176.600 -0.108 0.000 1.021 193 E CA 1.827 58.150 56.400 -0.127 0.000 0.825 193 E CB -0.380 29.264 29.700 -0.092 0.000 0.756 193 E HN 0.373 nan 8.360 nan 0.000 0.454 194 G N 0.664 109.425 108.800 -0.065 0.000 2.469 194 G HA2 -0.291 3.664 3.960 -0.009 0.000 0.219 194 G HA3 -0.291 3.664 3.960 -0.009 0.000 0.219 194 G C 1.708 176.587 174.900 -0.035 0.000 1.150 194 G CA 0.847 45.922 45.100 -0.042 0.000 0.763 194 G HN 0.108 nan 8.290 nan 0.000 0.561 195 R N 0.681 121.165 120.500 -0.026 0.000 2.062 195 R HA 0.037 4.371 4.340 -0.009 0.000 0.229 195 R C 2.208 178.475 176.300 -0.054 0.000 1.128 195 R CA 0.791 56.882 56.100 -0.016 0.000 0.960 195 R CB -1.334 28.956 30.300 -0.016 0.000 0.855 195 R HN 0.493 nan 8.270 nan 0.000 0.432 196 N N 0.700 119.342 118.700 -0.097 0.000 2.651 196 N HA -0.099 4.635 4.740 -0.009 0.000 0.193 196 N C 0.706 176.145 175.510 -0.118 0.000 1.149 196 N CA 0.763 53.736 53.050 -0.129 0.000 0.933 196 N CB 0.137 38.492 38.487 -0.219 0.000 0.974 196 N HN 0.166 nan 8.380 nan 0.000 0.448 197 A N -0.101 122.666 122.820 -0.090 0.000 2.470 197 A HA 0.439 4.753 4.320 -0.009 0.000 0.251 197 A C 1.395 179.012 177.584 0.055 0.000 1.245 197 A CA 0.322 52.337 52.037 -0.038 0.000 0.932 197 A CB 0.193 19.133 19.000 -0.101 0.000 1.037 197 A HN 0.203 nan 8.150 nan 0.000 0.522 198 G N -0.115 108.683 108.800 -0.003 0.000 2.179 198 G HA2 -0.289 3.666 3.960 -0.009 0.000 0.257 198 G HA3 -0.289 3.666 3.960 -0.009 0.000 0.257 198 G C 0.183 175.010 174.900 -0.123 0.000 1.010 198 G CA 0.887 45.960 45.100 -0.045 0.000 0.736 198 G HN 0.487 nan 8.290 nan 0.000 0.513 199 M N -1.437 118.102 119.600 -0.102 0.000 2.471 199 M HA 0.566 5.041 4.480 -0.009 0.000 0.309 199 M C 0.276 176.422 176.300 -0.256 0.000 1.186 199 M CA -0.825 54.395 55.300 -0.134 0.000 1.008 199 M CB 0.834 33.423 32.600 -0.018 0.000 1.551 199 M HN 0.138 nan 8.290 nan 0.000 0.477 200 W N 0.615 121.823 121.300 -0.154 0.000 2.253 200 W HA 0.258 4.914 4.660 -0.007 0.000 0.322 200 W C -0.227 176.152 176.519 -0.234 0.000 1.342 200 W CA -0.072 57.056 57.345 -0.362 0.000 1.218 200 W CB 0.464 29.805 29.460 -0.198 0.000 1.205 200 W HN 0.391 nan 8.180 nan 0.000 0.551 201 T N 3.268 117.829 114.554 0.012 0.000 2.792 201 T HA 0.565 4.910 4.350 -0.009 0.000 0.280 201 T C -0.505 174.308 174.700 0.189 0.000 0.990 201 T CA -0.630 61.547 62.100 0.128 0.000 0.960 201 T CB 1.248 70.211 68.868 0.159 0.000 0.939 201 T HN 0.090 nan 8.240 nan 0.000 0.439 202 V N 1.715 121.652 119.914 0.039 0.000 2.960 202 V HA 0.941 5.056 4.120 -0.009 0.000 0.315 202 V C 0.448 176.414 176.094 -0.214 0.000 1.087 202 V CA -0.777 61.514 62.300 -0.014 0.000 0.982 202 V CB 2.356 34.141 31.823 -0.064 0.000 1.039 202 V HN 1.034 nan 8.190 nan 0.000 0.437 203 G N 0.711 109.305 108.800 -0.343 0.000 2.571 203 G HA2 0.711 4.666 3.960 -0.009 0.000 0.304 203 G HA3 0.711 4.666 3.960 -0.009 0.000 0.304 203 G C -1.187 173.405 174.900 -0.513 0.000 1.314 203 G CA -0.570 44.037 45.100 -0.822 0.000 0.975 203 G HN 0.898 nan 8.290 nan 0.000 0.485 204 V N 0.293 119.976 119.914 -0.385 0.000 2.628 204 V HA 0.605 4.720 4.120 -0.009 0.000 0.306 204 V C 0.475 176.700 176.094 0.217 0.000 1.045 204 V CA -0.849 61.430 62.300 -0.035 0.000 0.905 204 V CB 1.649 33.450 31.823 -0.037 0.000 0.997 204 V HN 0.699 nan 8.190 nan 0.000 0.436 205 I N 1.987 122.681 120.570 0.208 0.000 2.899 205 I HA 0.211 4.376 4.170 -0.009 0.000 0.257 205 I C 0.825 176.972 176.117 0.051 0.000 1.115 205 I CA 0.255 61.668 61.300 0.189 0.000 1.451 205 I CB 0.314 38.407 38.000 0.155 0.000 1.251 205 I HN 0.463 nan 8.210 nan 0.000 0.456 206 L N 2.419 123.657 121.223 0.025 0.000 2.597 206 L HA 0.137 4.472 4.340 -0.009 0.000 0.271 206 L C 1.059 177.760 176.870 -0.282 0.000 1.157 206 L CA 0.548 55.378 54.840 -0.016 0.000 0.928 206 L CB -0.135 41.972 42.059 0.080 0.000 1.216 206 L HN 0.571 nan 8.230 nan 0.000 0.481 207 G N 2.039 110.607 108.800 -0.387 0.000 2.143 207 G HA2 -0.270 3.684 3.960 -0.009 0.000 0.249 207 G HA3 -0.270 3.684 3.960 -0.009 0.000 0.249 207 G C 0.220 174.859 174.900 -0.435 0.000 0.981 207 G CA 0.223 44.756 45.100 -0.945 0.000 0.665 207 G HN 0.702 nan 8.290 nan 0.000 0.528 208 S N 0.160 115.740 115.700 -0.200 0.000 2.404 208 S HA 0.596 5.060 4.470 -0.009 0.000 0.309 208 S C 1.550 176.103 174.600 -0.079 0.000 1.076 208 S CA 0.846 58.997 58.200 -0.083 0.000 1.095 208 S CB 1.562 64.798 63.200 0.060 0.000 0.972 208 S HN 1.785 nan 8.310 nan 0.000 0.484 209 S N 2.033 117.667 115.700 -0.109 0.000 2.475 209 S HA -0.359 4.105 4.470 -0.009 0.000 0.263 209 S C 1.472 176.010 174.600 -0.104 0.000 1.079 209 S CA 2.061 60.177 58.200 -0.140 0.000 1.029 209 S CB -0.641 62.489 63.200 -0.115 0.000 0.811 209 S HN 0.819 nan 8.310 nan 0.000 0.489 210 E N 0.388 120.547 120.200 -0.069 0.000 2.072 210 E HA -0.005 4.340 4.350 -0.009 0.000 0.191 210 E C 1.841 178.375 176.600 -0.110 0.000 0.985 210 E CA 1.276 57.619 56.400 -0.096 0.000 0.801 210 E CB -0.518 29.106 29.700 -0.126 0.000 0.750 210 E HN 0.575 nan 8.360 nan 0.000 0.452 211 L N -1.015 120.153 121.223 -0.091 0.000 2.027 211 L HA 0.085 4.419 4.340 -0.009 0.000 0.206 211 L C 1.805 178.644 176.870 -0.052 0.000 1.074 211 L CA 2.102 56.903 54.840 -0.065 0.000 0.745 211 L CB -0.401 41.638 42.059 -0.033 0.000 0.898 211 L HN 0.384 nan 8.230 nan 0.000 0.433 212 G N -1.542 107.208 108.800 -0.082 0.000 2.225 212 G HA2 -0.257 3.698 3.960 -0.009 0.000 0.254 212 G HA3 -0.257 3.698 3.960 -0.009 0.000 0.254 212 G C 0.416 175.305 174.900 -0.018 0.000 0.988 212 G CA 0.408 45.441 45.100 -0.111 0.000 0.625 212 G HN 0.353 nan 8.290 nan 0.000 0.527 213 L N 1.328 122.610 121.223 0.098 0.000 2.468 213 L HA 0.627 4.961 4.340 -0.009 0.000 0.254 213 L C 1.294 178.431 176.870 0.445 0.000 1.171 213 L CA -0.015 54.970 54.840 0.242 0.000 0.809 213 L CB 0.910 43.084 42.059 0.192 0.000 1.155 213 L HN 0.365 nan 8.230 nan 0.000 0.473 214 T N -3.632 111.167 114.554 0.408 0.000 2.859 214 T HA 0.213 4.558 4.350 -0.009 0.000 0.281 214 T C 0.780 175.541 174.700 0.102 0.000 1.005 214 T CA -0.813 61.499 62.100 0.354 0.000 1.025 214 T CB 1.738 70.693 68.868 0.145 0.000 0.977 214 T HN 0.624 nan 8.240 nan 0.000 0.458 215 E N 1.320 121.374 120.200 -0.244 0.000 2.172 215 E HA -0.295 4.049 4.350 -0.009 0.000 0.213 215 E C 1.748 178.254 176.600 -0.157 0.000 1.051 215 E CA 2.255 58.362 56.400 -0.490 0.000 0.860 215 E CB 0.017 29.333 29.700 -0.641 0.000 0.755 215 E HN 0.831 nan 8.360 nan 0.000 0.462 216 E N 0.058 120.201 120.200 -0.094 0.000 2.047 216 E HA -0.180 4.165 4.350 -0.009 0.000 0.191 216 E C 2.114 178.714 176.600 -0.000 0.000 0.987 216 E CA 0.878 57.252 56.400 -0.043 0.000 0.799 216 E CB -0.060 29.617 29.700 -0.038 0.000 0.752 216 E HN 0.328 nan 8.360 nan 0.000 0.449 217 E N 0.409 120.629 120.200 0.032 0.000 2.070 217 E HA -0.202 4.143 4.350 -0.009 0.000 0.197 217 E C 2.224 178.857 176.600 0.056 0.000 1.004 217 E CA 1.307 57.740 56.400 0.055 0.000 0.805 217 E CB -0.115 29.641 29.700 0.093 0.000 0.744 217 E HN 0.046 nan 8.360 nan 0.000 0.451 218 V N 1.224 121.183 119.914 0.075 0.000 2.324 218 V HA -0.311 3.804 4.120 -0.009 0.000 0.250 218 V C 2.261 178.385 176.094 0.049 0.000 1.060 218 V CA 2.167 64.516 62.300 0.082 0.000 1.042 218 V CB -0.393 31.512 31.823 0.137 0.000 0.650 218 V HN 0.290 nan 8.190 nan 0.000 0.450 219 E N -0.309 119.906 120.200 0.024 0.000 2.122 219 E HA -0.107 4.238 4.350 -0.009 0.000 0.190 219 E C 1.714 178.323 176.600 0.015 0.000 0.977 219 E CA 0.757 57.166 56.400 0.015 0.000 0.820 219 E CB 0.051 29.749 29.700 -0.004 0.000 0.770 219 E HN 0.614 nan 8.360 nan 0.000 0.462 220 N N 0.183 118.891 118.700 0.014 0.000 2.336 220 N HA 0.012 4.746 4.740 -0.009 0.000 0.189 220 N C 0.457 175.978 175.510 0.019 0.000 1.113 220 N CA 0.130 53.188 53.050 0.013 0.000 0.858 220 N CB 0.292 38.785 38.487 0.010 0.000 0.970 220 N HN 0.248 nan 8.380 nan 0.000 0.471 221 M N 1.162 120.777 119.600 0.025 0.000 2.228 221 M HA 0.029 4.503 4.480 -0.009 0.000 0.326 221 M C -0.357 175.957 176.300 0.022 0.000 1.122 221 M CA -0.255 55.061 55.300 0.027 0.000 1.161 221 M CB 0.711 33.332 32.600 0.036 0.000 1.437 221 M HN -0.151 nan 8.290 nan 0.000 0.465 222 D N 1.687 122.098 120.400 0.020 0.000 2.434 222 D HA 0.027 4.661 4.640 -0.009 0.000 0.252 222 D C 0.660 176.969 176.300 0.016 0.000 1.185 222 D CA 0.604 54.614 54.000 0.016 0.000 0.886 222 D CB 0.830 41.638 40.800 0.014 0.000 1.148 222 D HN 0.625 nan 8.370 nan 0.000 0.483 223 S N 2.103 117.812 115.700 0.015 0.000 2.461 223 S HA -0.151 4.314 4.470 -0.009 0.000 0.249 223 S C 1.650 176.258 174.600 0.014 0.000 1.012 223 S CA 0.991 59.200 58.200 0.015 0.000 0.982 223 S CB 0.075 63.283 63.200 0.013 0.000 0.764 223 S HN 0.519 nan 8.310 nan 0.000 0.506 224 V N -0.237 119.684 119.914 0.012 0.000 3.621 224 V HA 0.148 4.263 4.120 -0.009 0.000 0.263 224 V C 1.938 178.037 176.094 0.009 0.000 1.272 224 V CA 0.452 62.757 62.300 0.009 0.000 1.080 224 V CB -0.030 31.797 31.823 0.007 0.000 0.816 224 V HN 0.400 nan 8.190 nan 0.000 0.451 225 E N 0.156 120.363 120.200 0.011 0.000 2.299 225 E HA -0.109 4.236 4.350 -0.009 0.000 0.193 225 E C 2.009 178.617 176.600 0.014 0.000 0.998 225 E CA 0.501 56.908 56.400 0.011 0.000 0.851 225 E CB 0.250 29.958 29.700 0.014 0.000 0.795 225 E HN 0.427 nan 8.360 nan 0.000 0.492 226 L N 1.124 122.358 121.223 0.018 0.000 2.034 226 L HA -0.000 4.334 4.340 -0.009 0.000 0.203 226 L C 2.123 179.004 176.870 0.018 0.000 1.074 226 L CA 1.623 56.478 54.840 0.024 0.000 0.748 226 L CB -0.351 41.727 42.059 0.031 0.000 0.905 226 L HN -0.069 nan 8.230 nan 0.000 0.439 227 R N -0.132 120.378 120.500 0.016 0.000 2.200 227 R HA -0.196 4.139 4.340 -0.009 0.000 0.234 227 R C 1.976 178.278 176.300 0.005 0.000 1.127 227 R CA 1.500 57.608 56.100 0.012 0.000 0.989 227 R CB -0.319 29.989 30.300 0.012 0.000 0.869 227 R HN 0.701 nan 8.270 nan 0.000 0.459 228 E N 0.718 120.919 120.200 0.001 0.000 2.230 228 E HA -0.103 4.241 4.350 -0.009 0.000 0.192 228 E C 1.437 178.028 176.600 -0.013 0.000 0.987 228 E CA 0.587 56.983 56.400 -0.006 0.000 0.841 228 E CB 0.084 29.780 29.700 -0.006 0.000 0.783 228 E HN 0.175 nan 8.360 nan 0.000 0.481 229 K N 0.736 121.131 120.400 -0.009 0.000 2.103 229 K HA 0.005 4.320 4.320 -0.009 0.000 0.204 229 K C 2.180 178.764 176.600 -0.027 0.000 1.052 229 K CA 1.105 57.382 56.287 -0.017 0.000 0.945 229 K CB -0.044 32.454 32.500 -0.004 0.000 0.722 229 K HN 0.190 nan 8.250 nan 0.000 0.443 230 I N 1.453 122.017 120.570 -0.011 0.000 2.076 230 I HA -0.285 3.879 4.170 -0.009 0.000 0.237 230 I C 2.027 178.125 176.117 -0.031 0.000 1.059 230 I CA 1.210 62.503 61.300 -0.011 0.000 1.317 230 I CB -0.412 37.595 38.000 0.012 0.000 1.037 230 I HN 0.130 nan 8.210 nan 0.000 0.398 231 E N 0.699 120.887 120.200 -0.021 0.000 2.253 231 E HA -0.194 4.151 4.350 -0.009 0.000 0.202 231 E C 2.205 178.773 176.600 -0.054 0.000 1.014 231 E CA 1.056 57.440 56.400 -0.027 0.000 0.823 231 E CB -0.664 29.025 29.700 -0.017 0.000 0.736 231 E HN 0.416 nan 8.360 nan 0.000 0.478 232 V N 0.256 120.129 119.914 -0.068 0.000 2.270 232 V HA -0.212 3.902 4.120 -0.009 0.000 0.245 232 V C 2.517 178.518 176.094 -0.155 0.000 1.043 232 V CA 1.462 63.706 62.300 -0.093 0.000 1.014 232 V CB -0.658 31.112 31.823 -0.088 0.000 0.645 232 V HN 0.080 nan 8.190 nan 0.000 0.447 233 V N 0.445 120.239 119.914 -0.200 0.000 2.332 233 V HA -0.291 3.824 4.120 -0.009 0.000 0.248 233 V C 2.579 178.385 176.094 -0.481 0.000 1.055 233 V CA 2.454 64.516 62.300 -0.397 0.000 1.038 233 V CB -0.935 30.655 31.823 -0.387 0.000 0.651 233 V HN 0.515 nan 8.190 nan 0.000 0.450 234 R N 0.567 120.954 120.500 -0.189 0.000 2.127 234 R HA -0.216 4.119 4.340 -0.009 0.000 0.238 234 R C 2.247 178.542 176.300 -0.008 0.000 1.134 234 R CA 1.984 58.081 56.100 -0.005 0.000 0.975 234 R CB -0.479 29.856 30.300 0.058 0.000 0.865 234 R HN 0.702 nan 8.270 nan 0.000 0.447 235 N N 0.559 119.219 118.700 -0.067 0.000 2.106 235 N HA -0.196 4.539 4.740 -0.009 0.000 0.188 235 N C 1.929 177.403 175.510 -0.061 0.000 1.029 235 N CA 0.893 53.915 53.050 -0.047 0.000 0.848 235 N CB -0.069 38.385 38.487 -0.055 0.000 1.007 235 N HN 0.225 nan 8.380 nan 0.000 0.423 236 R N -0.698 119.715 120.500 -0.146 0.000 2.127 236 R HA -0.123 4.211 4.340 -0.009 0.000 0.238 236 R C 1.824 178.087 176.300 -0.062 0.000 1.134 236 R CA 1.203 57.212 56.100 -0.153 0.000 0.975 236 R CB -0.146 30.000 30.300 -0.256 0.000 0.865 236 R HN 0.202 nan 8.270 nan 0.000 0.447 237 F N -0.222 119.714 119.950 -0.024 0.000 2.039 237 F HA -0.148 4.373 4.527 -0.009 0.000 0.294 237 F C 2.415 178.203 175.800 -0.021 0.000 1.130 237 F CA 0.785 58.775 58.000 -0.017 0.000 1.189 237 F CB -1.133 37.865 39.000 -0.003 0.000 0.983 237 F HN -0.240 nan 8.300 nan 0.000 0.471 238 V N 0.160 120.194 119.914 0.199 0.000 2.277 238 V HA -0.324 3.791 4.120 -0.009 0.000 0.253 238 V C 1.783 177.893 176.094 0.027 0.000 1.067 238 V CA 2.101 64.447 62.300 0.076 0.000 1.047 238 V CB -0.742 31.104 31.823 0.038 0.000 0.649 238 V HN 0.338 nan 8.190 nan 0.000 0.447 239 E N -0.050 120.160 120.200 0.018 0.000 2.461 239 E HA -0.050 4.294 4.350 -0.009 0.000 0.196 239 E C 0.623 177.219 176.600 -0.006 0.000 1.129 239 E CA 0.029 56.424 56.400 -0.008 0.000 0.902 239 E CB -0.131 29.556 29.700 -0.022 0.000 0.963 239 E HN 0.594 nan 8.360 nan 0.000 0.503 240 N N -1.249 117.459 118.700 0.014 0.000 2.193 240 N HA 0.072 4.806 4.740 -0.009 0.000 0.236 240 N C 0.525 176.036 175.510 0.002 0.000 1.347 240 N CA 0.646 53.701 53.050 0.009 0.000 0.812 240 N CB 1.886 40.394 38.487 0.034 0.000 1.297 240 N HN 0.256 nan 8.380 nan 0.000 0.499 241 G N 1.323 110.116 108.800 -0.011 0.000 2.697 241 G HA2 -0.195 3.760 3.960 -0.009 0.000 0.200 241 G HA3 -0.195 3.760 3.960 -0.009 0.000 0.200 241 G C 0.243 175.137 174.900 -0.010 0.000 1.106 241 G CA -0.127 44.956 45.100 -0.027 0.000 0.748 241 G HN 0.489 nan 8.290 nan 0.000 0.503 242 A N 0.601 123.446 122.820 0.043 0.000 2.570 242 A HA 0.195 4.509 4.320 -0.009 0.000 0.274 242 A C 0.966 178.577 177.584 0.046 0.000 0.943 242 A CA 1.956 54.036 52.037 0.072 0.000 0.983 242 A CB -0.329 18.722 19.000 0.085 0.000 0.802 242 A HN 0.814 nan 8.150 nan 0.000 0.456 243 H N 1.406 120.469 119.070 -0.012 0.000 2.415 243 H HA 0.312 4.862 4.556 -0.010 0.000 0.297 243 H C -0.184 174.792 175.328 -0.587 0.000 1.048 243 H CA 1.998 57.911 56.048 -0.225 0.000 1.365 243 H CB 0.124 29.869 29.762 -0.029 0.000 1.421 243 H HN 0.667 nan 8.280 nan 0.000 0.533 244 F N -1.382 118.652 119.950 0.141 0.000 2.643 244 F HA 0.450 4.972 4.527 -0.010 0.000 0.314 244 F C -0.195 175.600 175.800 -0.008 0.000 1.096 244 F CA -1.223 56.797 58.000 0.033 0.000 0.953 244 F CB 1.602 40.594 39.000 -0.014 0.000 1.345 244 F HN -0.239 nan 8.300 nan 0.000 0.468 245 T N -0.087 114.580 114.554 0.187 0.000 2.900 245 T HA 0.895 5.239 4.350 -0.009 0.000 0.295 245 T C -0.935 173.814 174.700 0.081 0.000 1.044 245 T CA -0.694 61.471 62.100 0.108 0.000 0.995 245 T CB 1.893 70.864 68.868 0.172 0.000 1.072 245 T HN 0.782 nan 8.240 nan 0.000 0.473 246 I N -1.192 119.406 120.570 0.047 0.000 2.865 246 I HA 0.587 4.752 4.170 -0.009 0.000 0.302 246 I C 0.591 176.744 176.117 0.060 0.000 1.140 246 I CA -1.158 60.164 61.300 0.037 0.000 1.021 246 I CB 2.514 40.512 38.000 -0.004 0.000 1.233 246 I HN 0.628 nan 8.210 nan 0.000 0.427 247 E N 1.384 121.616 120.200 0.053 0.000 2.060 247 E HA 0.007 4.352 4.350 -0.009 0.000 0.189 247 E C 0.414 177.044 176.600 0.049 0.000 0.974 247 E CA 1.492 57.928 56.400 0.060 0.000 0.808 247 E CB 0.314 30.047 29.700 0.054 0.000 0.768 247 E HN 0.859 nan 8.360 nan 0.000 0.453 248 T N -2.821 111.755 114.554 0.037 0.000 2.901 248 T HA 0.279 4.624 4.350 -0.009 0.000 0.293 248 T C 0.500 175.211 174.700 0.018 0.000 1.084 248 T CA -0.762 61.357 62.100 0.033 0.000 1.008 248 T CB 1.552 70.449 68.868 0.048 0.000 1.170 248 T HN -0.160 nan 8.240 nan 0.000 0.509 249 M N 0.718 120.329 119.600 0.018 0.000 2.446 249 M HA 0.030 4.504 4.480 -0.009 0.000 0.263 249 M C 1.863 178.172 176.300 0.016 0.000 1.066 249 M CA 1.536 56.850 55.300 0.022 0.000 1.087 249 M CB -0.996 31.623 32.600 0.032 0.000 1.406 249 M HN 0.762 nan 8.290 nan 0.000 0.459 250 Q N -0.493 119.315 119.800 0.013 0.000 2.515 250 Q HA -0.084 4.251 4.340 -0.009 0.000 0.214 250 Q C 0.753 176.751 176.000 -0.003 0.000 0.971 250 Q CA 0.717 56.524 55.803 0.007 0.000 0.952 250 Q CB -0.035 28.709 28.738 0.010 0.000 0.999 250 Q HN 0.615 nan 8.270 nan 0.000 0.524 251 E N -0.376 119.818 120.200 -0.010 0.000 2.498 251 E HA 0.003 4.347 4.350 -0.009 0.000 0.203 251 E C 1.144 177.713 176.600 -0.053 0.000 1.013 251 E CA -0.181 56.204 56.400 -0.025 0.000 0.927 251 E CB 0.275 29.964 29.700 -0.019 0.000 1.012 251 E HN 0.141 nan 8.360 nan 0.000 0.482 252 L N 1.752 122.944 121.223 -0.050 0.000 2.081 252 L HA -0.222 4.113 4.340 -0.009 0.000 0.212 252 L C 1.995 178.802 176.870 -0.104 0.000 1.080 252 L CA 1.842 56.632 54.840 -0.084 0.000 0.754 252 L CB -0.053 41.981 42.059 -0.042 0.000 0.893 252 L HN 0.069 nan 8.230 nan 0.000 0.433 253 E N -0.769 119.390 120.200 -0.069 0.000 2.077 253 E HA -0.195 4.150 4.350 -0.009 0.000 0.193 253 E C 2.166 178.705 176.600 -0.100 0.000 0.989 253 E CA 1.524 57.879 56.400 -0.075 0.000 0.800 253 E CB -0.257 29.416 29.700 -0.045 0.000 0.746 253 E HN 0.549 nan 8.360 nan 0.000 0.452 254 S N 0.787 116.434 115.700 -0.088 0.000 2.400 254 S HA -0.110 4.355 4.470 -0.009 0.000 0.232 254 S C 2.103 176.621 174.600 -0.137 0.000 1.025 254 S CA 0.850 58.999 58.200 -0.085 0.000 0.993 254 S CB -0.073 63.091 63.200 -0.059 0.000 0.808 254 S HN 0.062 nan 8.310 nan 0.000 0.478 255 V N 0.920 120.695 119.914 -0.232 0.000 3.380 255 V HA 0.087 4.202 4.120 -0.009 0.000 0.268 255 V C 1.794 177.606 176.094 -0.470 0.000 1.168 255 V CA 0.999 63.026 62.300 -0.455 0.000 1.156 255 V CB -0.547 30.930 31.823 -0.577 0.000 0.785 255 V HN 0.459 nan 8.190 nan 0.000 0.487 256 M N -0.555 118.866 119.600 -0.298 0.000 2.429 256 M HA -0.016 4.459 4.480 -0.009 0.000 0.265 256 M C 2.211 178.373 176.300 -0.230 0.000 1.120 256 M CA 1.207 56.336 55.300 -0.284 0.000 1.173 256 M CB 0.008 32.488 32.600 -0.199 0.000 1.343 256 M HN 0.301 nan 8.290 nan 0.000 0.464 257 E N -0.348 119.757 120.200 -0.158 0.000 2.085 257 E HA -0.305 4.040 4.350 -0.009 0.000 0.194 257 E C 1.705 178.232 176.600 -0.122 0.000 0.994 257 E CA 1.885 58.215 56.400 -0.118 0.000 0.801 257 E CB -0.044 29.612 29.700 -0.074 0.000 0.743 257 E HN 0.487 nan 8.360 nan 0.000 0.453 258 H N 0.740 119.695 119.070 -0.192 0.000 2.254 258 H HA -0.163 4.388 4.556 -0.009 0.000 0.294 258 H C 2.004 177.218 175.328 -0.190 0.000 1.071 258 H CA 2.670 58.628 56.048 -0.150 0.000 1.228 258 H CB -0.474 29.207 29.762 -0.134 0.000 1.358 258 H HN 0.200 nan 8.280 nan 0.000 0.495 259 I N -0.247 120.166 120.570 -0.262 0.000 2.358 259 I HA -0.320 3.845 4.170 -0.009 0.000 0.257 259 I C 0.633 176.552 176.117 -0.330 0.000 1.123 259 I CA 1.455 62.486 61.300 -0.448 0.000 1.393 259 I CB -0.533 36.987 38.000 -0.800 0.000 1.073 259 I HN 0.508 nan 8.210 nan 0.000 0.437 260 E N 0.000 120.047 120.200 -0.256 0.000 2.725 260 E HA 0.000 4.345 4.350 -0.009 0.000 0.291 260 E CA 0.000 56.296 56.400 -0.173 0.000 0.976 260 E CB 0.000 29.618 29.700 -0.137 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440