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 2o1z_1_B DATA FIRST_RESID 24 DATA SEQUENCE KSKEANEKIL SKETDRFTLY PILYPDVWDF YKKAEASFWT AEEIDLSSDL DATA SEQUENCE KDFEXXNDNE KHFIKHVLAF FAASDGIXXX NLASKFLRQV KITEAKKFYA DATA SEQUENCE FQIAVENIHS ETYSLLIDNY IKDEKERMNL FHAIENIPAV KNKALWAAKW DATA SEQUENCE INDTNSFAER IVANACVEGI LFSGSFCAIF WFKKQNKLHG LTFSNELISR DATA SEQUENCE DEGLHTDFNC LIYSLLENKL PEEVVQNIVK EAVEVERSFI cESLPcXXIG DATA SEQUENCE MNSRLMSQYI EFVADRLLEC LGSPKIFHAK NPFNWM 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 24 K HA 0.000 nan 4.320 nan 0.000 0.191 24 K C 0.000 176.638 176.600 0.063 0.000 0.988 24 K CA 0.000 56.324 56.287 0.062 0.000 0.838 24 K CB 0.000 32.551 32.500 0.085 0.000 1.064 25 S N 0.594 116.330 115.700 0.059 0.000 2.406 25 S HA -0.035 4.427 4.470 -0.013 0.000 0.228 25 S C 1.961 176.583 174.600 0.036 0.000 1.020 25 S CA 1.746 59.980 58.200 0.056 0.000 0.965 25 S CB -0.018 63.213 63.200 0.051 0.000 0.798 25 S HN 0.434 nan 8.310 nan 0.000 0.488 26 K N 0.765 121.181 120.400 0.028 0.000 2.280 26 K HA 0.003 4.315 4.320 -0.013 0.000 0.202 26 K C 0.770 177.377 176.600 0.012 0.000 1.047 26 K CA 1.390 57.687 56.287 0.017 0.000 0.942 26 K CB -0.694 31.814 32.500 0.015 0.000 0.739 26 K HN 0.528 nan 8.250 nan 0.000 0.457 27 E N 0.349 120.558 120.200 0.016 0.000 1.852 27 E HA 0.399 4.741 4.350 -0.013 0.000 0.276 27 E C 0.559 177.159 176.600 0.000 0.000 1.163 27 E CA 0.313 56.717 56.400 0.007 0.000 1.117 27 E CB 0.599 30.304 29.700 0.008 0.000 1.124 27 E HN 0.444 nan 8.360 nan 0.000 0.458 28 A N 1.870 124.686 122.820 -0.006 0.000 2.379 28 A HA 0.120 4.432 4.320 -0.013 0.000 0.236 28 A C 1.593 179.160 177.584 -0.028 0.000 1.272 28 A CA 0.349 52.375 52.037 -0.018 0.000 0.886 28 A CB -0.506 18.487 19.000 -0.011 0.000 0.962 28 A HN 0.497 nan 8.150 nan 0.000 0.504 29 N N 0.405 119.091 118.700 -0.024 0.000 2.322 29 N HA 0.102 4.834 4.740 -0.013 0.000 0.194 29 N C 0.254 175.743 175.510 -0.034 0.000 1.126 29 N CA -0.134 52.901 53.050 -0.025 0.000 0.845 29 N CB -0.165 38.312 38.487 -0.016 0.000 0.976 29 N HN 0.473 nan 8.380 nan 0.000 0.475 30 E N 0.778 120.948 120.200 -0.051 0.000 2.465 30 E HA 0.018 4.360 4.350 -0.013 0.000 0.260 30 E C 0.331 176.889 176.600 -0.071 0.000 0.980 30 E CA -0.069 56.290 56.400 -0.068 0.000 0.927 30 E CB 1.055 30.692 29.700 -0.105 0.000 0.934 30 E HN 0.446 nan 8.360 nan 0.000 0.459 31 K N 2.271 122.643 120.400 -0.047 0.000 2.097 31 K HA -0.112 4.200 4.320 -0.013 0.000 0.205 31 K C 1.981 178.555 176.600 -0.044 0.000 1.050 31 K CA 1.099 57.374 56.287 -0.020 0.000 0.938 31 K CB -0.149 32.370 32.500 0.030 0.000 0.718 31 K HN 0.559 nan 8.250 nan 0.000 0.442 32 I N -2.015 118.492 120.570 -0.105 0.000 3.251 32 I HA -0.071 4.091 4.170 -0.013 0.000 0.277 32 I C 0.971 176.964 176.117 -0.207 0.000 1.268 32 I CA 0.738 61.933 61.300 -0.175 0.000 1.449 32 I CB 0.112 37.970 38.000 -0.236 0.000 1.083 32 I HN -0.115 nan 8.210 nan 0.000 0.464 33 L N 0.664 121.750 121.223 -0.228 0.000 2.640 33 L HA 0.337 4.669 4.340 -0.013 0.000 0.230 33 L C 0.529 177.321 176.870 -0.129 0.000 1.123 33 L CA 0.348 55.041 54.840 -0.245 0.000 0.900 33 L CB -0.323 41.541 42.059 -0.325 0.000 1.146 33 L HN 0.102 nan 8.230 nan 0.000 0.484 34 S N 0.413 116.060 115.700 -0.089 0.000 2.489 34 S HA 0.608 5.070 4.470 -0.013 0.000 0.291 34 S C 0.455 175.036 174.600 -0.031 0.000 1.151 34 S CA -0.690 57.480 58.200 -0.049 0.000 1.082 34 S CB 1.258 64.437 63.200 -0.034 0.000 1.019 34 S HN 0.259 nan 8.310 nan 0.000 0.492 35 K N 1.140 121.528 120.400 -0.021 0.000 2.489 35 K HA 0.426 4.738 4.320 -0.013 0.000 0.278 35 K C 0.343 176.940 176.600 -0.004 0.000 1.000 35 K CA 0.311 56.592 56.287 -0.009 0.000 1.012 35 K CB -0.876 31.621 32.500 -0.004 0.000 0.903 35 K HN 0.879 nan 8.250 nan 0.000 0.485 36 E N 2.010 122.209 120.200 -0.001 0.000 1.964 36 E HA 0.437 4.779 4.350 -0.013 0.000 0.264 36 E C 1.417 178.014 176.600 -0.005 0.000 1.120 36 E CA 0.264 56.662 56.400 -0.004 0.000 1.061 36 E CB -0.747 28.951 29.700 -0.004 0.000 1.190 36 E HN 0.975 nan 8.360 nan 0.000 0.459 37 T N -1.002 113.555 114.554 0.005 0.000 2.867 37 T HA 0.000 4.342 4.350 -0.013 0.000 0.268 37 T C 1.933 176.652 174.700 0.032 0.000 1.057 37 T CA 1.992 64.106 62.100 0.023 0.000 1.136 37 T CB -0.501 68.382 68.868 0.024 0.000 0.874 37 T HN 0.620 nan 8.240 nan 0.000 0.466 38 D N 0.444 120.844 120.400 0.001 0.000 2.350 38 D HA 0.117 4.749 4.640 -0.013 0.000 0.216 38 D C 1.341 177.571 176.300 -0.116 0.000 0.968 38 D CA 0.861 54.853 54.000 -0.012 0.000 0.894 38 D CB -0.241 40.540 40.800 -0.032 0.000 0.909 38 D HN 0.738 nan 8.370 nan 0.000 0.520 39 R N -0.733 119.671 120.500 -0.159 0.000 2.534 39 R HA 0.521 4.853 4.340 -0.013 0.000 0.301 39 R C -0.505 175.650 176.300 -0.243 0.000 0.961 39 R CA -0.597 55.273 56.100 -0.383 0.000 0.871 39 R CB 1.054 31.190 30.300 -0.273 0.000 1.170 39 R HN 0.250 nan 8.270 nan 0.000 0.446 40 F N -0.167 119.770 119.950 -0.021 0.000 2.784 40 F HA 0.386 4.912 4.527 -0.001 0.000 0.323 40 F C 0.355 176.143 175.800 -0.021 0.000 1.085 40 F CA -0.621 57.369 58.000 -0.016 0.000 1.196 40 F CB 0.755 39.749 39.000 -0.009 0.000 1.053 40 F HN 0.424 nan 8.300 nan 0.000 0.578 41 T N -0.017 114.525 114.554 -0.020 0.000 2.812 41 T HA 0.372 4.714 4.350 -0.013 0.000 0.294 41 T C 0.159 174.768 174.700 -0.152 0.000 1.159 41 T CA -0.453 61.646 62.100 -0.001 0.000 1.008 41 T CB 1.497 70.441 68.868 0.127 0.000 1.289 41 T HN 0.070 nan 8.240 nan 0.000 0.514 42 L N 1.465 122.571 121.223 -0.195 0.000 2.027 42 L HA 0.334 4.666 4.340 -0.013 0.000 0.206 42 L C -0.067 176.476 176.870 -0.545 0.000 1.074 42 L CA 1.566 56.140 54.840 -0.445 0.000 0.745 42 L CB -0.493 41.183 42.059 -0.639 0.000 0.898 42 L HN 0.658 nan 8.230 nan 0.000 0.433 43 Y N 1.126 121.313 120.300 -0.189 0.000 2.308 43 Y HA 0.436 4.977 4.550 -0.015 0.000 0.329 43 Y C -1.657 174.154 175.900 -0.149 0.000 1.111 43 Y CA -2.582 55.416 58.100 -0.170 0.000 1.179 43 Y CB -0.072 38.323 38.460 -0.108 0.000 1.201 43 Y HN 0.143 nan 8.280 nan 0.000 0.483 44 P HA 0.151 nan 4.420 nan 0.000 0.277 44 P C -0.552 176.692 177.300 -0.094 0.000 1.240 44 P CA -0.365 62.766 63.100 0.051 0.000 0.798 44 P CB 1.031 32.727 31.700 -0.006 0.000 0.979 45 I N 2.693 123.208 120.570 -0.092 0.000 2.668 45 I HA -0.045 4.117 4.170 -0.013 0.000 0.285 45 I C 1.764 177.776 176.117 -0.175 0.000 1.168 45 I CA 0.321 61.470 61.300 -0.252 0.000 1.424 45 I CB -0.193 37.663 38.000 -0.241 0.000 1.377 45 I HN 0.377 nan 8.210 nan 0.000 0.560 46 L N 6.773 127.869 121.223 -0.212 0.000 2.416 46 L HA 0.024 4.356 4.340 -0.013 0.000 0.216 46 L C -0.146 176.385 176.870 -0.566 0.000 1.098 46 L CA 0.605 55.235 54.840 -0.349 0.000 0.840 46 L CB -0.082 41.764 42.059 -0.354 0.000 0.981 46 L HN 0.503 nan 8.230 nan 0.000 0.462 47 Y N -1.102 119.184 120.300 -0.024 0.000 2.592 47 Y HA 0.289 4.831 4.550 -0.013 0.000 0.354 47 Y C -1.948 174.031 175.900 0.132 0.000 1.063 47 Y CA -1.806 56.321 58.100 0.046 0.000 1.205 47 Y CB 0.594 39.084 38.460 0.050 0.000 1.106 47 Y HN -0.112 nan 8.280 nan 0.000 0.649 48 P HA -0.136 nan 4.420 nan 0.000 0.220 48 P C 1.033 178.525 177.300 0.319 0.000 1.148 48 P CA 1.617 64.876 63.100 0.265 0.000 0.803 48 P CB 0.419 32.217 31.700 0.163 0.000 0.782 49 D N -0.511 120.059 120.400 0.284 0.000 2.162 49 D HA -0.099 4.533 4.640 -0.013 0.000 0.205 49 D C 1.969 178.516 176.300 0.412 0.000 0.964 49 D CA 0.914 55.089 54.000 0.291 0.000 0.847 49 D CB -1.363 39.573 40.800 0.227 0.000 0.988 49 D HN 0.148 nan 8.370 nan 0.000 0.480 50 V N -0.421 119.719 119.914 0.376 0.000 2.626 50 V HA -0.091 4.021 4.120 -0.013 0.000 0.252 50 V C 1.999 178.426 176.094 0.555 0.000 1.067 50 V CA 1.169 63.718 62.300 0.414 0.000 1.081 50 V CB -0.793 31.145 31.823 0.192 0.000 0.686 50 V HN 0.402 nan 8.190 nan 0.000 0.468 51 W N 0.765 122.236 121.300 0.286 0.000 2.381 51 W HA -0.152 4.502 4.660 -0.010 0.000 0.301 51 W C 2.032 178.720 176.519 0.282 0.000 1.205 51 W CA 1.578 59.080 57.345 0.261 0.000 1.285 51 W CB -0.088 29.476 29.460 0.174 0.000 1.133 51 W HN 0.367 nan 8.180 nan 0.000 0.521 52 D N 0.200 120.746 120.400 0.243 0.000 2.158 52 D HA -0.212 4.420 4.640 -0.013 0.000 0.197 52 D C 1.845 178.141 176.300 -0.007 0.000 0.995 52 D CA 1.608 55.635 54.000 0.045 0.000 0.846 52 D CB -0.976 39.855 40.800 0.052 0.000 0.941 52 D HN 0.145 nan 8.370 nan 0.000 0.456 53 F N -0.325 119.683 119.950 0.096 0.000 2.146 53 F HA -0.183 4.335 4.527 -0.014 0.000 0.298 53 F C 2.300 178.209 175.800 0.181 0.000 1.096 53 F CA 0.837 58.919 58.000 0.137 0.000 1.275 53 F CB -0.440 38.646 39.000 0.142 0.000 1.008 53 F HN -0.024 nan 8.300 nan 0.000 0.480 54 Y N 1.259 121.686 120.300 0.211 0.000 2.128 54 Y HA -0.238 4.304 4.550 -0.013 0.000 0.284 54 Y C 2.293 177.960 175.900 -0.388 0.000 1.154 54 Y CA 1.633 59.692 58.100 -0.068 0.000 1.149 54 Y CB -0.349 37.943 38.460 -0.281 0.000 0.976 54 Y HN -0.209 nan 8.280 nan 0.000 0.505 55 K N 0.280 120.318 120.400 -0.603 0.000 2.097 55 K HA -0.168 4.144 4.320 -0.013 0.000 0.206 55 K C 2.385 178.727 176.600 -0.430 0.000 1.049 55 K CA 1.362 57.282 56.287 -0.611 0.000 0.933 55 K CB -0.529 31.707 32.500 -0.441 0.000 0.717 55 K HN 0.213 nan 8.250 nan 0.000 0.442 56 K N 0.793 121.029 120.400 -0.274 0.000 2.057 56 K HA -0.032 4.280 4.320 -0.013 0.000 0.206 56 K C 2.204 178.712 176.600 -0.154 0.000 1.050 56 K CA 1.130 57.312 56.287 -0.175 0.000 0.935 56 K CB -0.509 31.912 32.500 -0.132 0.000 0.715 56 K HN 0.317 nan 8.250 nan 0.000 0.439 57 A N 0.719 123.429 122.820 -0.183 0.000 1.877 57 A HA -0.166 4.146 4.320 -0.013 0.000 0.216 57 A C 2.272 179.653 177.584 -0.337 0.000 1.186 57 A CA 2.081 54.023 52.037 -0.158 0.000 0.620 57 A CB -0.774 18.101 19.000 -0.209 0.000 0.822 57 A HN 0.760 nan 8.150 nan 0.000 0.443 58 E N -0.141 119.491 120.200 -0.946 0.000 2.097 58 E HA -0.187 4.155 4.350 -0.013 0.000 0.196 58 E C 1.974 178.389 176.600 -0.307 0.000 1.000 58 E CA 1.255 57.044 56.400 -1.018 0.000 0.804 58 E CB -0.245 28.710 29.700 -1.242 0.000 0.740 58 E HN 0.543 nan 8.360 nan 0.000 0.454 59 A N -0.018 122.663 122.820 -0.230 0.000 2.067 59 A HA 0.040 4.352 4.320 -0.013 0.000 0.217 59 A C 2.233 179.844 177.584 0.044 0.000 1.156 59 A CA 1.322 53.315 52.037 -0.073 0.000 0.683 59 A CB -0.416 18.528 19.000 -0.093 0.000 0.808 59 A HN 0.376 nan 8.150 nan 0.000 0.455 60 S N -0.968 114.777 115.700 0.074 0.000 2.631 60 S HA 0.376 4.838 4.470 -0.013 0.000 0.217 60 S C 0.423 175.207 174.600 0.306 0.000 0.958 60 S CA -0.583 57.714 58.200 0.161 0.000 0.920 60 S CB -0.522 62.762 63.200 0.140 0.000 0.776 60 S HN 0.424 nan 8.310 nan 0.000 0.517 61 F N 3.876 123.925 119.950 0.165 0.000 2.608 61 F HA 0.401 4.921 4.527 -0.012 0.000 0.380 61 F C 0.285 176.186 175.800 0.169 0.000 1.083 61 F CA -0.460 57.630 58.000 0.150 0.000 1.266 61 F CB 0.383 39.483 39.000 0.168 0.000 1.076 61 F HN 0.392 nan 8.300 nan 0.000 0.574 62 W N 5.424 126.282 121.300 -0.736 0.000 3.083 62 W HA 0.595 5.247 4.660 -0.013 0.000 0.333 62 W C -1.620 174.408 176.519 -0.820 0.000 1.217 62 W CA -0.697 56.284 57.345 -0.607 0.000 1.170 62 W CB 0.560 29.825 29.460 -0.325 0.000 1.437 62 W HN 0.716 nan 8.180 nan 0.000 0.557 63 T N -1.986 112.317 114.554 -0.419 0.000 2.942 63 T HA 0.564 4.906 4.350 -0.013 0.000 0.289 63 T C 0.953 175.594 174.700 -0.099 0.000 1.044 63 T CA 0.014 61.853 62.100 -0.434 0.000 1.023 63 T CB 1.806 70.513 68.868 -0.268 0.000 1.123 63 T HN 0.799 nan 8.240 nan 0.000 0.512 64 A N 0.409 123.139 122.820 -0.150 0.000 2.131 64 A HA -0.052 4.260 4.320 -0.013 0.000 0.220 64 A C 2.030 179.625 177.584 0.019 0.000 1.158 64 A CA 1.117 53.145 52.037 -0.014 0.000 0.665 64 A CB -0.833 18.125 19.000 -0.070 0.000 0.795 64 A HN 0.859 nan 8.150 nan 0.000 0.460 65 E N 0.341 120.544 120.200 0.004 0.000 2.333 65 E HA -0.165 4.177 4.350 -0.013 0.000 0.198 65 E C 1.351 177.983 176.600 0.052 0.000 1.007 65 E CA 1.027 57.441 56.400 0.022 0.000 0.845 65 E CB -0.267 29.443 29.700 0.016 0.000 0.766 65 E HN 0.800 nan 8.360 nan 0.000 0.507 66 E N 0.255 120.500 120.200 0.075 0.000 2.435 66 E HA 0.000 4.342 4.350 -0.013 0.000 0.195 66 E C 0.211 176.893 176.600 0.136 0.000 1.029 66 E CA -0.017 56.450 56.400 0.110 0.000 0.865 66 E CB 0.335 30.105 29.700 0.117 0.000 0.833 66 E HN 0.099 nan 8.360 nan 0.000 0.510 67 I N 2.174 122.788 120.570 0.074 0.000 2.322 67 I HA 0.080 4.242 4.170 -0.013 0.000 0.292 67 I C 0.242 176.416 176.117 0.095 0.000 1.060 67 I CA -0.271 61.077 61.300 0.080 0.000 1.309 67 I CB 0.116 38.117 38.000 0.002 0.000 1.415 67 I HN -0.099 nan 8.210 nan 0.000 0.492 68 D N 6.497 126.972 120.400 0.124 0.000 2.313 68 D HA 0.247 4.879 4.640 -0.013 0.000 0.239 68 D C 0.560 176.913 176.300 0.088 0.000 1.142 68 D CA -0.247 53.804 54.000 0.085 0.000 0.847 68 D CB 1.593 42.432 40.800 0.065 0.000 1.082 68 D HN 0.409 nan 8.370 nan 0.000 0.480 69 L N 2.839 124.106 121.223 0.073 0.000 2.388 69 L HA -0.058 4.274 4.340 -0.013 0.000 0.209 69 L C 2.669 179.578 176.870 0.066 0.000 1.061 69 L CA 0.139 55.029 54.840 0.084 0.000 0.834 69 L CB -0.427 41.681 42.059 0.080 0.000 1.029 69 L HN 0.403 nan 8.230 nan 0.000 0.473 70 S N 0.256 115.985 115.700 0.047 0.000 2.389 70 S HA -0.301 4.161 4.470 -0.013 0.000 0.231 70 S C 1.992 176.611 174.600 0.031 0.000 1.052 70 S CA 1.863 60.083 58.200 0.033 0.000 1.053 70 S CB -1.045 62.169 63.200 0.024 0.000 0.886 70 S HN 0.460 nan 8.310 nan 0.000 0.456 71 S N 0.666 116.388 115.700 0.036 0.000 2.671 71 S HA 0.458 4.920 4.470 -0.013 0.000 0.220 71 S C 1.207 175.847 174.600 0.067 0.000 0.951 71 S CA 0.723 58.945 58.200 0.036 0.000 0.932 71 S CB -0.865 62.345 63.200 0.017 0.000 0.777 71 S HN 0.865 nan 8.310 nan 0.000 0.508 72 D N -0.897 119.543 120.400 0.067 0.000 2.454 72 D HA 0.525 5.157 4.640 -0.013 0.000 0.214 72 D C 1.882 178.169 176.300 -0.022 0.000 1.088 72 D CA 0.844 54.883 54.000 0.066 0.000 0.855 72 D CB -0.813 40.059 40.800 0.119 0.000 1.025 72 D HN 0.516 nan 8.370 nan 0.000 0.502 73 L N 0.256 121.464 121.223 -0.026 0.000 2.131 73 L HA 0.425 4.757 4.340 -0.013 0.000 0.206 73 L C 3.027 179.901 176.870 0.007 0.000 1.087 73 L CA 2.225 57.040 54.840 -0.040 0.000 0.767 73 L CB -1.788 40.260 42.059 -0.017 0.000 0.917 73 L HN 0.637 nan 8.230 nan 0.000 0.441 74 K N 0.392 120.797 120.400 0.008 0.000 2.147 74 K HA -0.117 4.195 4.320 -0.013 0.000 0.205 74 K C 2.029 178.629 176.600 0.001 0.000 1.049 74 K CA 2.407 58.696 56.287 0.004 0.000 0.936 74 K CB -1.993 30.511 32.500 0.007 0.000 0.722 74 K HN 0.885 nan 8.250 nan 0.000 0.446 75 D N -0.638 119.775 120.400 0.021 0.000 2.183 75 D HA 0.063 4.695 4.640 -0.013 0.000 0.205 75 D C 1.816 178.126 176.300 0.017 0.000 0.962 75 D CA 1.062 55.082 54.000 0.032 0.000 0.849 75 D CB -0.363 40.487 40.800 0.083 0.000 0.978 75 D HN 0.464 nan 8.370 nan 0.000 0.488 76 F N 1.832 121.674 119.950 -0.181 0.000 2.134 76 F HA 0.180 4.699 4.527 -0.013 0.000 0.299 76 F C 1.736 177.449 175.800 -0.145 0.000 1.097 76 F CA 1.774 59.624 58.000 -0.250 0.000 1.264 76 F CB -0.576 38.073 39.000 -0.586 0.000 1.001 76 F HN 0.334 nan 8.300 nan 0.000 0.479 81 D N -0.474 119.917 120.400 -0.015 0.000 2.289 81 D HA -0.020 4.612 4.640 -0.013 0.000 0.207 81 D C 0.757 177.101 176.300 0.073 0.000 0.966 81 D CA 0.592 54.596 54.000 0.006 0.000 0.868 81 D CB 0.221 41.017 40.800 -0.007 0.000 0.943 81 D HN 0.532 nan 8.370 nan 0.000 0.514 82 N N 1.006 119.753 118.700 0.078 0.000 2.300 82 N HA -0.063 4.669 4.740 -0.013 0.000 0.179 82 N C 1.573 177.229 175.510 0.244 0.000 1.016 82 N CA 0.513 53.640 53.050 0.129 0.000 0.876 82 N CB 0.289 38.816 38.487 0.068 0.000 0.979 82 N HN 0.374 nan 8.380 nan 0.000 0.432 83 E N 1.133 121.472 120.200 0.232 0.000 2.028 83 E HA -0.111 4.231 4.350 -0.013 0.000 0.191 83 E C 1.758 178.579 176.600 0.369 0.000 0.988 83 E CA 0.865 57.487 56.400 0.370 0.000 0.799 83 E CB -0.040 29.890 29.700 0.383 0.000 0.755 83 E HN 0.259 nan 8.360 nan 0.000 0.447 84 K N 0.179 120.722 120.400 0.238 0.000 2.107 84 K HA -0.289 4.023 4.320 -0.013 0.000 0.211 84 K C 2.231 179.073 176.600 0.403 0.000 1.049 84 K CA 1.990 58.453 56.287 0.294 0.000 0.927 84 K CB -0.363 32.134 32.500 -0.004 0.000 0.714 84 K HN 0.227 nan 8.250 nan 0.000 0.452 85 H N -0.517 118.699 119.070 0.244 0.000 2.395 85 H HA -0.099 4.449 4.556 -0.013 0.000 0.299 85 H C 1.816 177.292 175.328 0.245 0.000 1.070 85 H CA 1.545 57.724 56.048 0.218 0.000 1.356 85 H CB -0.138 29.696 29.762 0.121 0.000 1.401 85 H HN 0.192 nan 8.280 nan 0.000 0.524 86 F N 0.214 120.232 119.950 0.114 0.000 2.146 86 F HA -0.101 4.418 4.527 -0.013 0.000 0.298 86 F C 1.815 177.653 175.800 0.063 0.000 1.096 86 F CA 0.844 58.879 58.000 0.057 0.000 1.275 86 F CB -0.123 38.999 39.000 0.203 0.000 1.008 86 F HN 0.166 nan 8.300 nan 0.000 0.480 87 I N 0.550 121.247 120.570 0.212 0.000 2.202 87 I HA -0.244 3.918 4.170 -0.013 0.000 0.242 87 I C 2.239 178.329 176.117 -0.045 0.000 1.091 87 I CA 1.383 62.718 61.300 0.058 0.000 1.368 87 I CB -1.411 36.669 38.000 0.132 0.000 1.058 87 I HN 0.120 nan 8.210 nan 0.000 0.410 88 K N -0.256 120.164 120.400 0.033 0.000 2.063 88 K HA -0.214 4.098 4.320 -0.013 0.000 0.208 88 K C 2.151 178.635 176.600 -0.193 0.000 1.048 88 K CA 1.487 57.737 56.287 -0.062 0.000 0.928 88 K CB -0.241 32.284 32.500 0.042 0.000 0.713 88 K HN 0.340 nan 8.250 nan 0.000 0.442 89 H N -0.663 118.234 119.070 -0.287 0.000 2.423 89 H HA -0.036 4.512 4.556 -0.013 0.000 0.297 89 H C 1.838 177.039 175.328 -0.210 0.000 1.075 89 H CA 1.017 56.895 56.048 -0.282 0.000 1.342 89 H CB 0.092 29.634 29.762 -0.368 0.000 1.395 89 H HN -0.081 nan 8.280 nan 0.000 0.530 90 V N 0.276 120.074 119.914 -0.193 0.000 2.453 90 V HA -0.165 3.947 4.120 -0.013 0.000 0.247 90 V C 2.312 178.235 176.094 -0.285 0.000 1.048 90 V CA 1.184 63.342 62.300 -0.236 0.000 1.049 90 V CB -0.390 31.267 31.823 -0.276 0.000 0.672 90 V HN 0.358 nan 8.190 nan 0.000 0.457 91 L N 0.069 121.183 121.223 -0.182 0.000 2.046 91 L HA -0.157 4.175 4.340 -0.013 0.000 0.208 91 L C 2.738 179.485 176.870 -0.205 0.000 1.077 91 L CA 1.647 56.398 54.840 -0.150 0.000 0.747 91 L CB -0.816 41.112 42.059 -0.219 0.000 0.896 91 L HN 0.376 nan 8.230 nan 0.000 0.432 92 A N -0.472 122.168 122.820 -0.300 0.000 1.902 92 A HA -0.240 4.072 4.320 -0.013 0.000 0.217 92 A C 2.441 179.903 177.584 -0.203 0.000 1.181 92 A CA 1.676 53.488 52.037 -0.374 0.000 0.623 92 A CB -1.198 17.429 19.000 -0.622 0.000 0.818 92 A HN 0.346 nan 8.150 nan 0.000 0.443 93 F N -0.645 119.143 119.950 -0.269 0.000 2.043 93 F HA -0.235 4.284 4.527 -0.013 0.000 0.297 93 F C 2.155 177.792 175.800 -0.270 0.000 1.121 93 F CA 1.889 59.673 58.000 -0.360 0.000 1.199 93 F CB -1.195 37.365 39.000 -0.733 0.000 0.968 93 F HN 0.421 nan 8.300 nan 0.000 0.478 94 F N 0.902 120.589 119.950 -0.438 0.000 2.115 94 F HA -0.145 4.374 4.527 -0.013 0.000 0.300 94 F C 2.602 178.103 175.800 -0.499 0.000 1.092 94 F CA 1.697 59.224 58.000 -0.788 0.000 1.245 94 F CB -1.509 36.600 39.000 -1.485 0.000 0.995 94 F HN 0.156 nan 8.300 nan 0.000 0.481 95 A N -1.353 121.415 122.820 -0.088 0.000 2.016 95 A HA 0.350 4.662 4.320 -0.013 0.000 0.217 95 A C 2.012 179.657 177.584 0.101 0.000 1.162 95 A CA 1.393 53.469 52.037 0.066 0.000 0.662 95 A CB -0.686 18.447 19.000 0.221 0.000 0.812 95 A HN 0.285 nan 8.150 nan 0.000 0.450 96 A N -2.137 120.749 122.820 0.109 0.000 2.548 96 A HA 0.593 4.905 4.320 -0.013 0.000 0.236 96 A C 1.987 179.602 177.584 0.052 0.000 1.246 96 A CA 1.188 53.284 52.037 0.098 0.000 0.993 96 A CB -0.594 18.545 19.000 0.232 0.000 1.209 96 A HN 0.620 nan 8.150 nan 0.000 0.570 97 S N 0.932 116.655 115.700 0.038 0.000 2.383 97 S HA 0.022 4.484 4.470 -0.013 0.000 0.227 97 S C 0.632 175.245 174.600 0.020 0.000 1.026 97 S CA 1.176 59.369 58.200 -0.011 0.000 0.981 97 S CB -0.406 62.745 63.200 -0.081 0.000 0.818 97 S HN 0.556 nan 8.310 nan 0.000 0.472 98 D N 0.964 121.417 120.400 0.087 0.000 2.264 98 D HA 0.510 5.142 4.640 -0.013 0.000 0.250 98 D C 0.643 176.982 176.300 0.065 0.000 1.113 98 D CA -0.220 53.833 54.000 0.088 0.000 0.871 98 D CB 0.895 41.789 40.800 0.157 0.000 1.167 98 D HN 0.222 nan 8.370 nan 0.000 0.447 99 G N 0.466 109.298 108.800 0.055 0.000 2.489 99 G HA2 0.504 4.456 3.960 -0.013 0.000 0.271 99 G HA3 0.504 4.456 3.960 -0.013 0.000 0.271 99 G C 0.498 175.422 174.900 0.040 0.000 1.427 99 G CA -0.057 45.068 45.100 0.041 0.000 1.057 99 G HN 0.664 nan 8.290 nan 0.000 0.532 105 L N -1.307 119.912 121.223 -0.007 0.000 2.341 105 L HA 0.622 4.954 4.340 -0.013 0.000 0.214 105 L C 2.263 179.116 176.870 -0.027 0.000 1.115 105 L CA 1.476 56.267 54.840 -0.081 0.000 0.820 105 L CB -1.455 40.597 42.059 -0.012 0.000 0.944 105 L HN 0.216 nan 8.230 nan 0.000 0.452 106 A N -0.076 122.806 122.820 0.103 0.000 1.972 106 A HA -0.135 4.177 4.320 -0.013 0.000 0.219 106 A C 2.463 180.067 177.584 0.034 0.000 1.169 106 A CA 1.878 54.010 52.037 0.159 0.000 0.635 106 A CB -0.862 18.237 19.000 0.165 0.000 0.810 106 A HN 0.501 nan 8.150 nan 0.000 0.446 107 S N -0.691 115.000 115.700 -0.015 0.000 2.406 107 S HA -0.081 4.381 4.470 -0.013 0.000 0.228 107 S C 1.938 176.479 174.600 -0.099 0.000 1.020 107 S CA 1.296 59.477 58.200 -0.033 0.000 0.965 107 S CB -0.141 63.042 63.200 -0.030 0.000 0.798 107 S HN 0.611 nan 8.310 nan 0.000 0.488 108 K N 0.421 120.692 120.400 -0.215 0.000 2.002 108 K HA -0.048 4.264 4.320 -0.013 0.000 0.209 108 K C 1.681 178.087 176.600 -0.324 0.000 1.048 108 K CA 1.544 57.634 56.287 -0.329 0.000 0.930 108 K CB -0.326 31.832 32.500 -0.568 0.000 0.714 108 K HN 0.350 nan 8.250 nan 0.000 0.438 109 F N 0.774 120.590 119.950 -0.223 0.000 2.234 109 F HA -0.185 4.334 4.527 -0.014 0.000 0.299 109 F C 2.186 177.778 175.800 -0.347 0.000 1.087 109 F CA 0.084 57.847 58.000 -0.394 0.000 1.340 109 F CB -0.216 38.199 39.000 -0.975 0.000 1.031 109 F HN 0.039 nan 8.300 nan 0.000 0.500 110 L N 1.130 122.299 121.223 -0.089 0.000 2.012 110 L HA -0.218 4.114 4.340 -0.013 0.000 0.210 110 L C 2.468 179.394 176.870 0.094 0.000 1.073 110 L CA 1.815 56.730 54.840 0.125 0.000 0.748 110 L CB -0.903 41.238 42.059 0.137 0.000 0.891 110 L HN 0.093 nan 8.230 nan 0.000 0.431 111 R N -0.645 119.872 120.500 0.028 0.000 2.075 111 R HA -0.180 4.152 4.340 -0.013 0.000 0.232 111 R C 2.229 178.550 176.300 0.034 0.000 1.126 111 R CA 1.780 57.893 56.100 0.021 0.000 0.963 111 R CB -0.257 30.035 30.300 -0.013 0.000 0.858 111 R HN 0.785 nan 8.270 nan 0.000 0.435 112 Q N -0.241 119.590 119.800 0.052 0.000 2.376 112 Q HA 0.107 4.439 4.340 -0.013 0.000 0.206 112 Q C 0.126 176.141 176.000 0.024 0.000 0.921 112 Q CA 0.132 55.968 55.803 0.055 0.000 0.911 112 Q CB 0.435 29.229 28.738 0.092 0.000 1.032 112 Q HN 0.087 nan 8.270 nan 0.000 0.510 113 V N 2.648 122.626 119.914 0.108 0.000 2.649 113 V HA 0.091 4.203 4.120 -0.013 0.000 0.292 113 V C 0.705 176.830 176.094 0.051 0.000 1.055 113 V CA -0.270 62.065 62.300 0.058 0.000 1.023 113 V CB 1.520 33.505 31.823 0.270 0.000 0.992 113 V HN 0.231 nan 8.190 nan 0.000 0.480 114 K N 3.074 123.463 120.400 -0.018 0.000 2.360 114 K HA 0.298 4.610 4.320 -0.013 0.000 0.196 114 K C 0.382 176.981 176.600 -0.002 0.000 1.049 114 K CA 0.200 56.482 56.287 -0.008 0.000 1.049 114 K CB 0.338 32.819 32.500 -0.031 0.000 0.881 114 K HN 0.786 nan 8.250 nan 0.000 0.542 115 I N -0.515 120.037 120.570 -0.031 0.000 2.441 115 I HA 0.140 4.302 4.170 -0.013 0.000 0.287 115 I C 1.038 177.163 176.117 0.014 0.000 1.049 115 I CA -0.301 60.976 61.300 -0.039 0.000 1.381 115 I CB 1.144 38.995 38.000 -0.247 0.000 1.409 115 I HN -0.208 nan 8.210 nan 0.000 0.523 116 T N 3.121 117.682 114.554 0.012 0.000 2.720 116 T HA -0.158 4.184 4.350 -0.013 0.000 0.268 116 T C 1.441 176.166 174.700 0.043 0.000 1.037 116 T CA 2.180 64.279 62.100 -0.000 0.000 1.144 116 T CB -0.282 68.537 68.868 -0.082 0.000 0.864 116 T HN 0.765 nan 8.240 nan 0.000 0.444 117 E N 1.310 121.558 120.200 0.080 0.000 2.085 117 E HA -0.028 4.314 4.350 -0.013 0.000 0.194 117 E C 2.384 179.147 176.600 0.271 0.000 0.994 117 E CA 1.223 57.785 56.400 0.269 0.000 0.801 117 E CB -0.428 29.477 29.700 0.343 0.000 0.743 117 E HN 0.532 nan 8.360 nan 0.000 0.453 118 A N 1.003 123.945 122.820 0.204 0.000 1.897 118 A HA -0.158 4.154 4.320 -0.013 0.000 0.215 118 A C 1.876 179.652 177.584 0.320 0.000 1.181 118 A CA 1.239 53.450 52.037 0.290 0.000 0.620 118 A CB -0.233 18.917 19.000 0.250 0.000 0.821 118 A HN 0.043 nan 8.150 nan 0.000 0.443 119 K N 0.091 120.651 120.400 0.267 0.000 2.074 119 K HA -0.194 4.118 4.320 -0.013 0.000 0.209 119 K C 2.016 178.735 176.600 0.199 0.000 1.048 119 K CA 1.814 58.257 56.287 0.260 0.000 0.926 119 K CB -0.219 32.371 32.500 0.150 0.000 0.713 119 K HN 0.426 nan 8.250 nan 0.000 0.444 120 K N -0.120 120.336 120.400 0.092 0.000 2.097 120 K HA -0.142 4.170 4.320 -0.013 0.000 0.206 120 K C 2.000 178.636 176.600 0.059 0.000 1.049 120 K CA 1.225 57.473 56.287 -0.065 0.000 0.933 120 K CB -0.177 32.071 32.500 -0.420 0.000 0.717 120 K HN 0.077 nan 8.250 nan 0.000 0.442 121 F N 0.311 120.227 119.950 -0.056 0.000 2.163 121 F HA -0.167 4.351 4.527 -0.014 0.000 0.297 121 F C 1.747 177.458 175.800 -0.149 0.000 1.094 121 F CA 1.265 59.183 58.000 -0.138 0.000 1.290 121 F CB -0.163 38.409 39.000 -0.713 0.000 1.017 121 F HN -0.051 nan 8.300 nan 0.000 0.483 122 Y N 0.295 120.720 120.300 0.208 0.000 2.242 122 Y HA -0.073 4.469 4.550 -0.014 0.000 0.291 122 Y C 2.580 178.506 175.900 0.044 0.000 1.137 122 Y CA 1.042 59.232 58.100 0.150 0.000 1.181 122 Y CB -1.352 37.264 38.460 0.261 0.000 0.989 122 Y HN 0.157 nan 8.280 nan 0.000 0.527 123 A N -0.928 122.024 122.820 0.220 0.000 1.929 123 A HA -0.165 4.147 4.320 -0.013 0.000 0.216 123 A C 2.062 179.692 177.584 0.077 0.000 1.176 123 A CA 1.088 53.203 52.037 0.130 0.000 0.628 123 A CB -1.160 17.917 19.000 0.128 0.000 0.816 123 A HN 0.444 nan 8.150 nan 0.000 0.444 124 F N 0.482 120.404 119.950 -0.047 0.000 2.234 124 F HA -0.116 4.403 4.527 -0.013 0.000 0.299 124 F C 2.428 178.103 175.800 -0.207 0.000 1.087 124 F CA 1.858 59.795 58.000 -0.104 0.000 1.340 124 F CB -0.094 38.858 39.000 -0.079 0.000 1.031 124 F HN 0.395 nan 8.300 nan 0.000 0.500 125 Q N 0.280 119.960 119.800 -0.200 0.000 2.172 125 Q HA -0.161 4.171 4.340 -0.013 0.000 0.200 125 Q C 2.174 178.023 176.000 -0.252 0.000 0.964 125 Q CA 1.779 57.385 55.803 -0.329 0.000 0.855 125 Q CB -0.168 28.314 28.738 -0.427 0.000 0.918 125 Q HN 0.531 nan 8.270 nan 0.000 0.444 126 I N 0.768 121.249 120.570 -0.149 0.000 2.226 126 I HA -0.239 3.923 4.170 -0.013 0.000 0.245 126 I C 2.409 178.411 176.117 -0.191 0.000 1.100 126 I CA 1.118 62.346 61.300 -0.121 0.000 1.374 126 I CB -0.340 37.628 38.000 -0.054 0.000 1.057 126 I HN 0.238 nan 8.210 nan 0.000 0.413 127 A N 0.163 122.828 122.820 -0.258 0.000 2.019 127 A HA -0.161 4.151 4.320 -0.013 0.000 0.219 127 A C 2.467 179.806 177.584 -0.407 0.000 1.164 127 A CA 1.818 53.665 52.037 -0.317 0.000 0.644 127 A CB -0.939 17.838 19.000 -0.372 0.000 0.805 127 A HN 0.384 nan 8.150 nan 0.000 0.449 128 V N -0.730 118.897 119.914 -0.479 0.000 2.488 128 V HA -0.128 3.984 4.120 -0.013 0.000 0.246 128 V C 1.954 177.634 176.094 -0.690 0.000 1.046 128 V CA 2.200 64.171 62.300 -0.547 0.000 1.053 128 V CB -0.628 30.942 31.823 -0.423 0.000 0.679 128 V HN 0.522 nan 8.190 nan 0.000 0.458 129 E N 1.246 121.167 120.200 -0.465 0.000 2.118 129 E HA -0.219 4.123 4.350 -0.013 0.000 0.195 129 E C 2.058 178.539 176.600 -0.198 0.000 0.992 129 E CA 1.661 57.879 56.400 -0.304 0.000 0.804 129 E CB -0.690 28.958 29.700 -0.087 0.000 0.741 129 E HN 0.664 nan 8.360 nan 0.000 0.458 130 N N 1.097 119.670 118.700 -0.211 0.000 2.069 130 N HA -0.107 4.625 4.740 -0.013 0.000 0.191 130 N C 2.099 177.483 175.510 -0.211 0.000 1.031 130 N CA 0.817 53.766 53.050 -0.169 0.000 0.852 130 N CB -0.423 37.967 38.487 -0.162 0.000 1.018 130 N HN 0.214 nan 8.380 nan 0.000 0.423 131 I N 0.427 120.793 120.570 -0.340 0.000 2.264 131 I HA -0.290 3.872 4.170 -0.013 0.000 0.248 131 I C 1.941 177.864 176.117 -0.324 0.000 1.111 131 I CA 1.183 62.219 61.300 -0.439 0.000 1.382 131 I CB -0.363 37.184 38.000 -0.756 0.000 1.060 131 I HN 0.315 nan 8.210 nan 0.000 0.418 132 H N -0.798 118.072 119.070 -0.333 0.000 2.293 132 H HA -0.184 4.364 4.556 -0.013 0.000 0.300 132 H C 2.607 177.763 175.328 -0.287 0.000 1.082 132 H CA 1.417 57.289 56.048 -0.293 0.000 1.308 132 H CB -0.044 29.650 29.762 -0.113 0.000 1.375 132 H HN 0.259 nan 8.280 nan 0.000 0.495 133 S N 0.304 116.026 115.700 0.037 0.000 2.368 133 S HA -0.219 4.243 4.470 -0.013 0.000 0.225 133 S C 2.113 176.723 174.600 0.017 0.000 1.030 133 S CA 1.620 59.874 58.200 0.091 0.000 0.999 133 S CB -0.154 63.081 63.200 0.059 0.000 0.844 133 S HN 0.533 nan 8.310 nan 0.000 0.459 134 E N -0.267 119.894 120.200 -0.064 0.000 2.077 134 E HA -0.141 4.200 4.350 -0.013 0.000 0.193 134 E C 1.832 178.382 176.600 -0.084 0.000 0.989 134 E CA 1.692 58.047 56.400 -0.074 0.000 0.800 134 E CB -0.444 29.189 29.700 -0.111 0.000 0.746 134 E HN 0.578 nan 8.360 nan 0.000 0.452 135 T N 0.182 114.643 114.554 -0.154 0.000 2.746 135 T HA -0.154 4.188 4.350 -0.013 0.000 0.267 135 T C 1.412 176.001 174.700 -0.184 0.000 1.039 135 T CA 1.385 63.376 62.100 -0.181 0.000 1.142 135 T CB -0.419 68.325 68.868 -0.207 0.000 0.866 135 T HN 0.271 nan 8.240 nan 0.000 0.444 136 Y N 1.595 121.838 120.300 -0.096 0.000 2.224 136 Y HA -0.044 4.498 4.550 -0.013 0.000 0.289 136 Y C 2.993 178.851 175.900 -0.070 0.000 1.146 136 Y CA 0.203 58.234 58.100 -0.116 0.000 1.182 136 Y CB -0.922 37.476 38.460 -0.103 0.000 0.983 136 Y HN 0.139 nan 8.280 nan 0.000 0.524 137 S N -0.017 115.751 115.700 0.114 0.000 2.356 137 S HA -0.172 4.290 4.470 -0.013 0.000 0.223 137 S C 2.113 176.735 174.600 0.036 0.000 1.032 137 S CA 1.259 59.502 58.200 0.071 0.000 1.005 137 S CB -0.723 62.495 63.200 0.030 0.000 0.867 137 S HN 0.382 nan 8.310 nan 0.000 0.449 138 L N 1.326 122.553 121.223 0.006 0.000 2.042 138 L HA -0.071 4.261 4.340 -0.013 0.000 0.210 138 L C 1.941 178.811 176.870 0.001 0.000 1.076 138 L CA 1.478 56.319 54.840 0.001 0.000 0.749 138 L CB -0.515 41.535 42.059 -0.015 0.000 0.893 138 L HN 0.189 nan 8.230 nan 0.000 0.432 139 L N -0.494 120.703 121.223 -0.044 0.000 2.046 139 L HA -0.208 4.124 4.340 -0.013 0.000 0.208 139 L C 2.422 179.200 176.870 -0.153 0.000 1.077 139 L CA 1.823 56.578 54.840 -0.142 0.000 0.747 139 L CB -0.782 41.118 42.059 -0.266 0.000 0.896 139 L HN 0.281 nan 8.230 nan 0.000 0.432 140 I N -0.783 119.737 120.570 -0.084 0.000 2.315 140 I HA -0.298 3.864 4.170 -0.013 0.000 0.248 140 I C 2.106 178.241 176.117 0.029 0.000 1.117 140 I CA 1.354 62.626 61.300 -0.045 0.000 1.404 140 I CB -0.146 37.883 38.000 0.047 0.000 1.071 140 I HN 0.274 nan 8.210 nan 0.000 0.419 141 D N 0.624 121.054 120.400 0.049 0.000 2.178 141 D HA -0.181 4.451 4.640 -0.013 0.000 0.201 141 D C 1.934 178.278 176.300 0.073 0.000 0.980 141 D CA 1.241 55.277 54.000 0.060 0.000 0.842 141 D CB 0.002 40.830 40.800 0.047 0.000 0.948 141 D HN 0.236 nan 8.370 nan 0.000 0.472 142 N N -1.208 117.554 118.700 0.103 0.000 2.333 142 N HA -0.101 4.631 4.740 -0.013 0.000 0.178 142 N C 1.075 176.654 175.510 0.116 0.000 1.018 142 N CA 0.548 53.675 53.050 0.129 0.000 0.882 142 N CB 0.076 38.665 38.487 0.170 0.000 0.984 142 N HN 0.287 nan 8.380 nan 0.000 0.434 143 Y N 0.793 120.977 120.300 -0.193 0.000 2.397 143 Y HA 0.246 4.788 4.550 -0.013 0.000 0.292 143 Y C 0.886 176.687 175.900 -0.167 0.000 1.115 143 Y CA 0.418 58.270 58.100 -0.413 0.000 1.208 143 Y CB 0.356 38.398 38.460 -0.696 0.000 1.046 143 Y HN -0.098 nan 8.280 nan 0.000 0.552 144 I N 0.147 120.762 120.570 0.076 0.000 2.697 144 I HA 0.257 4.419 4.170 -0.013 0.000 0.279 144 I C 1.142 177.303 176.117 0.072 0.000 1.171 144 I CA -0.275 61.070 61.300 0.075 0.000 1.135 144 I CB 0.781 38.797 38.000 0.028 0.000 1.445 144 I HN -0.099 nan 8.210 nan 0.000 0.541 145 K N 2.138 122.585 120.400 0.079 0.000 2.281 145 K HA -0.097 4.215 4.320 -0.013 0.000 0.203 145 K C 0.683 177.319 176.600 0.060 0.000 1.046 145 K CA 1.824 58.150 56.287 0.066 0.000 0.938 145 K CB -1.154 31.384 32.500 0.063 0.000 0.737 145 K HN 0.734 nan 8.250 nan 0.000 0.458 146 D N -0.059 120.379 120.400 0.063 0.000 2.313 146 D HA 0.487 5.119 4.640 -0.013 0.000 0.239 146 D C 1.128 177.465 176.300 0.062 0.000 1.142 146 D CA 0.300 54.335 54.000 0.059 0.000 0.847 146 D CB 0.233 41.068 40.800 0.058 0.000 1.082 146 D HN 0.609 nan 8.370 nan 0.000 0.480 147 E N 0.325 120.562 120.200 0.060 0.000 2.204 147 E HA -0.023 4.319 4.350 -0.013 0.000 0.195 147 E C 2.261 178.907 176.600 0.077 0.000 0.990 147 E CA 1.955 58.396 56.400 0.068 0.000 0.821 147 E CB -0.880 28.854 29.700 0.056 0.000 0.750 147 E HN 0.811 nan 8.360 nan 0.000 0.477 148 K N 0.633 121.074 120.400 0.069 0.000 2.044 148 K HA 0.015 4.327 4.320 -0.013 0.000 0.204 148 K C 2.060 178.706 176.600 0.078 0.000 1.049 148 K CA 1.442 57.774 56.287 0.074 0.000 0.945 148 K CB -0.628 31.909 32.500 0.061 0.000 0.724 148 K HN 0.591 nan 8.250 nan 0.000 0.440 149 E N 0.116 120.355 120.200 0.065 0.000 2.070 149 E HA -0.271 4.071 4.350 -0.013 0.000 0.197 149 E C 2.383 179.001 176.600 0.031 0.000 1.004 149 E CA 1.647 58.080 56.400 0.055 0.000 0.805 149 E CB -0.048 29.686 29.700 0.056 0.000 0.744 149 E HN 0.527 nan 8.360 nan 0.000 0.451 150 R N -0.244 120.281 120.500 0.043 0.000 2.075 150 R HA -0.187 4.145 4.340 -0.013 0.000 0.232 150 R C 2.562 178.935 176.300 0.121 0.000 1.126 150 R CA 1.905 58.022 56.100 0.028 0.000 0.963 150 R CB -0.404 29.962 30.300 0.110 0.000 0.858 150 R HN 0.259 nan 8.270 nan 0.000 0.435 151 M N 0.865 120.562 119.600 0.162 0.000 2.117 151 M HA -0.099 4.373 4.480 -0.013 0.000 0.262 151 M C 1.768 178.170 176.300 0.170 0.000 1.065 151 M CA 2.204 57.602 55.300 0.162 0.000 1.114 151 M CB -1.445 31.251 32.600 0.160 0.000 1.361 151 M HN 0.288 nan 8.290 nan 0.000 0.408 152 N N 0.801 119.603 118.700 0.169 0.000 2.120 152 N HA -0.105 4.627 4.740 -0.013 0.000 0.188 152 N C 1.914 177.470 175.510 0.077 0.000 1.024 152 N CA 1.862 55.013 53.050 0.168 0.000 0.852 152 N CB -1.099 37.455 38.487 0.111 0.000 1.003 152 N HN 0.521 nan 8.380 nan 0.000 0.424 153 L N -0.179 121.013 121.223 -0.053 0.000 2.056 153 L HA 0.006 4.338 4.340 -0.013 0.000 0.207 153 L C 1.951 178.644 176.870 -0.296 0.000 1.078 153 L CA 1.187 55.883 54.840 -0.239 0.000 0.749 153 L CB -1.375 40.446 42.059 -0.397 0.000 0.901 153 L HN 0.108 nan 8.230 nan 0.000 0.433 154 F N -0.145 119.716 119.950 -0.148 0.000 2.234 154 F HA -0.077 4.442 4.527 -0.013 0.000 0.299 154 F C 2.347 178.036 175.800 -0.184 0.000 1.087 154 F CA 1.902 59.783 58.000 -0.198 0.000 1.340 154 F CB -0.730 38.116 39.000 -0.258 0.000 1.031 154 F HN 0.348 nan 8.300 nan 0.000 0.500 155 H N -1.306 117.848 119.070 0.140 0.000 2.372 155 H HA 0.054 4.602 4.556 -0.013 0.000 0.301 155 H C 2.300 177.662 175.328 0.056 0.000 1.065 155 H CA 0.994 57.094 56.048 0.086 0.000 1.364 155 H CB -0.196 29.608 29.762 0.069 0.000 1.406 155 H HN 0.182 nan 8.280 nan 0.000 0.521 156 A N 0.970 123.881 122.820 0.151 0.000 1.969 156 A HA -0.084 4.228 4.320 -0.013 0.000 0.218 156 A C 2.658 180.288 177.584 0.076 0.000 1.169 156 A CA 1.456 53.555 52.037 0.104 0.000 0.635 156 A CB -1.239 17.821 19.000 0.100 0.000 0.810 156 A HN 0.363 nan 8.150 nan 0.000 0.445 157 I N -0.429 120.149 120.570 0.014 0.000 2.179 157 I HA 0.081 4.243 4.170 -0.013 0.000 0.242 157 I C 2.241 178.388 176.117 0.051 0.000 1.088 157 I CA 2.372 63.677 61.300 0.008 0.000 1.357 157 I CB -2.011 35.942 38.000 -0.080 0.000 1.051 157 I HN 0.648 nan 8.210 nan 0.000 0.409 158 E N 1.248 121.491 120.200 0.072 0.000 2.352 158 E HA 0.338 4.680 4.350 -0.013 0.000 0.197 158 E C 0.887 177.531 176.600 0.073 0.000 1.224 158 E CA 0.957 57.401 56.400 0.073 0.000 1.118 158 E CB -1.984 27.770 29.700 0.090 0.000 1.198 158 E HN 1.335 nan 8.360 nan 0.000 0.454 159 N N -1.603 117.139 118.700 0.070 0.000 1.900 159 N HA 0.414 5.146 4.740 -0.013 0.000 0.227 159 N C 1.082 176.632 175.510 0.066 0.000 1.411 159 N CA 0.249 53.339 53.050 0.066 0.000 0.780 159 N CB -0.491 38.039 38.487 0.071 0.000 1.082 159 N HN 1.003 nan 8.380 nan 0.000 0.505 160 I N 1.029 121.645 120.570 0.077 0.000 2.872 160 I HA 0.428 4.590 4.170 -0.013 0.000 0.291 160 I C -0.681 175.482 176.117 0.076 0.000 1.216 160 I CA -0.879 60.477 61.300 0.093 0.000 1.424 160 I CB -0.216 37.868 38.000 0.140 0.000 1.351 160 I HN 0.178 nan 8.210 nan 0.000 0.592 161 P HA -0.008 nan 4.420 nan 0.000 0.228 161 P C 1.390 178.727 177.300 0.062 0.000 1.151 161 P CA 1.749 64.885 63.100 0.060 0.000 0.770 161 P CB 0.244 31.976 31.700 0.054 0.000 0.786 162 A N -1.061 121.812 122.820 0.087 0.000 2.044 162 A HA 0.011 4.323 4.320 -0.013 0.000 0.213 162 A C 2.120 179.706 177.584 0.003 0.000 1.169 162 A CA 0.729 52.810 52.037 0.074 0.000 0.724 162 A CB -1.103 18.016 19.000 0.198 0.000 0.840 162 A HN 0.004 nan 8.150 nan 0.000 0.463 163 V N 0.499 120.417 119.914 0.007 0.000 2.453 163 V HA -0.152 3.960 4.120 -0.013 0.000 0.247 163 V C 3.147 179.246 176.094 0.008 0.000 1.048 163 V CA 2.359 64.647 62.300 -0.021 0.000 1.049 163 V CB -0.963 30.855 31.823 -0.007 0.000 0.672 163 V HN 0.675 nan 8.190 nan 0.000 0.457 164 K N 0.364 120.780 120.400 0.027 0.000 2.057 164 K HA -0.206 4.106 4.320 -0.013 0.000 0.206 164 K C 1.859 178.486 176.600 0.045 0.000 1.050 164 K CA 1.820 58.128 56.287 0.036 0.000 0.935 164 K CB -0.992 31.531 32.500 0.038 0.000 0.715 164 K HN 0.554 nan 8.250 nan 0.000 0.439 165 N N 0.281 119.007 118.700 0.043 0.000 2.120 165 N HA -0.140 4.592 4.740 -0.013 0.000 0.188 165 N C 1.849 177.410 175.510 0.084 0.000 1.024 165 N CA 1.604 54.689 53.050 0.059 0.000 0.852 165 N CB -0.205 38.306 38.487 0.039 0.000 1.003 165 N HN 0.613 nan 8.380 nan 0.000 0.424 166 K N 0.647 121.067 120.400 0.034 0.000 2.063 166 K HA -0.048 4.264 4.320 -0.013 0.000 0.208 166 K C 1.845 178.542 176.600 0.162 0.000 1.048 166 K CA 1.376 57.690 56.287 0.045 0.000 0.928 166 K CB -0.078 32.382 32.500 -0.066 0.000 0.713 166 K HN 0.142 nan 8.250 nan 0.000 0.442 167 A N 0.714 123.597 122.820 0.104 0.000 1.968 167 A HA -0.101 4.211 4.320 -0.013 0.000 0.217 167 A C 1.933 179.579 177.584 0.104 0.000 1.169 167 A CA 0.913 53.009 52.037 0.099 0.000 0.638 167 A CB -0.399 18.635 19.000 0.057 0.000 0.812 167 A HN 0.350 nan 8.150 nan 0.000 0.446 168 L N -1.747 119.543 121.223 0.112 0.000 2.093 168 L HA -0.060 4.272 4.340 -0.013 0.000 0.208 168 L C 2.055 179.003 176.870 0.131 0.000 1.085 168 L CA 2.009 56.903 54.840 0.091 0.000 0.755 168 L CB -0.692 41.419 42.059 0.086 0.000 0.904 168 L HN 0.661 nan 8.230 nan 0.000 0.435 169 W N -0.198 121.122 121.300 0.033 0.000 2.453 169 W HA 0.009 4.661 4.660 -0.014 0.000 0.289 169 W C 2.255 178.857 176.519 0.137 0.000 1.215 169 W CA 1.802 59.210 57.345 0.105 0.000 1.297 169 W CB -0.188 29.354 29.460 0.136 0.000 1.113 169 W HN 0.189 nan 8.180 nan 0.000 0.551 170 A N 0.966 123.972 122.820 0.310 0.000 1.873 170 A HA -0.065 4.247 4.320 -0.013 0.000 0.215 170 A C 2.114 179.667 177.584 -0.052 0.000 1.186 170 A CA 2.445 54.540 52.037 0.096 0.000 0.616 170 A CB -1.576 17.551 19.000 0.211 0.000 0.823 170 A HN 0.401 nan 8.150 nan 0.000 0.442 171 A N -0.109 122.697 122.820 -0.025 0.000 1.892 171 A HA -0.264 4.048 4.320 -0.013 0.000 0.218 171 A C 2.182 179.665 177.584 -0.167 0.000 1.188 171 A CA 2.285 54.279 52.037 -0.073 0.000 0.631 171 A CB -0.533 18.438 19.000 -0.049 0.000 0.822 171 A HN 0.560 nan 8.150 nan 0.000 0.447 172 K N -2.010 118.230 120.400 -0.266 0.000 2.057 172 K HA -0.155 4.157 4.320 -0.013 0.000 0.206 172 K C 1.747 177.993 176.600 -0.590 0.000 1.050 172 K CA 1.589 57.580 56.287 -0.494 0.000 0.935 172 K CB -0.205 31.888 32.500 -0.679 0.000 0.715 172 K HN 0.715 nan 8.250 nan 0.000 0.439 173 W N 0.251 121.282 121.300 -0.449 0.000 2.907 173 W HA 0.273 4.925 4.660 -0.014 0.000 0.271 173 W C 0.278 176.582 176.519 -0.359 0.000 1.253 173 W CA -0.500 56.540 57.345 -0.510 0.000 1.501 173 W CB 0.633 29.524 29.460 -0.948 0.000 1.047 173 W HN -0.137 nan 8.180 nan 0.000 0.610 174 I N 1.472 121.987 120.570 -0.091 0.000 2.517 174 I HA 0.157 4.319 4.170 -0.013 0.000 0.289 174 I C -0.419 175.664 176.117 -0.056 0.000 1.149 174 I CA -0.005 61.267 61.300 -0.047 0.000 1.189 174 I CB -0.785 37.199 38.000 -0.027 0.000 1.641 174 I HN -0.085 nan 8.210 nan 0.000 0.560 175 N N 1.387 120.057 118.700 -0.049 0.000 2.489 175 N HA 0.226 4.958 4.740 -0.013 0.000 0.284 175 N C 1.003 176.492 175.510 -0.036 0.000 1.158 175 N CA 0.218 53.236 53.050 -0.053 0.000 0.965 175 N CB 1.425 39.873 38.487 -0.064 0.000 1.195 175 N HN 0.499 nan 8.380 nan 0.000 0.506 176 D N 0.136 120.514 120.400 -0.037 0.000 2.310 176 D HA -0.084 4.548 4.640 -0.013 0.000 0.212 176 D C 1.714 178.009 176.300 -0.007 0.000 0.965 176 D CA 1.684 55.670 54.000 -0.023 0.000 0.879 176 D CB -0.970 39.813 40.800 -0.028 0.000 0.921 176 D HN 0.737 nan 8.370 nan 0.000 0.510 177 T N -0.392 114.152 114.554 -0.017 0.000 2.904 177 T HA 0.014 4.356 4.350 -0.013 0.000 0.267 177 T C 1.436 176.141 174.700 0.009 0.000 1.059 177 T CA 0.545 62.638 62.100 -0.012 0.000 1.137 177 T CB -0.296 68.552 68.868 -0.034 0.000 0.879 177 T HN 0.248 nan 8.240 nan 0.000 0.467 178 N N 2.205 120.916 118.700 0.017 0.000 2.415 178 N HA 0.226 4.958 4.740 -0.013 0.000 0.248 178 N C 0.449 176.011 175.510 0.087 0.000 1.271 178 N CA 0.181 53.267 53.050 0.060 0.000 0.913 178 N CB 0.949 39.489 38.487 0.087 0.000 1.129 178 N HN 0.595 nan 8.380 nan 0.000 0.444 179 S N 0.127 115.894 115.700 0.113 0.000 2.593 179 S HA 0.086 4.548 4.470 -0.013 0.000 0.269 179 S C 1.212 175.921 174.600 0.182 0.000 1.334 179 S CA -0.683 57.605 58.200 0.146 0.000 1.015 179 S CB 0.339 63.624 63.200 0.142 0.000 0.912 179 S HN 0.549 nan 8.310 nan 0.000 0.541 180 F N 1.659 121.671 119.950 0.102 0.000 2.161 180 F HA -0.049 4.471 4.527 -0.013 0.000 0.300 180 F C 2.343 178.239 175.800 0.160 0.000 1.089 180 F CA 1.614 59.702 58.000 0.146 0.000 1.282 180 F CB -0.889 38.182 39.000 0.118 0.000 1.010 180 F HN 0.726 nan 8.300 nan 0.000 0.485 181 A N 0.089 123.014 122.820 0.174 0.000 1.902 181 A HA -0.184 4.128 4.320 -0.013 0.000 0.217 181 A C 2.100 179.707 177.584 0.038 0.000 1.181 181 A CA 1.807 53.939 52.037 0.158 0.000 0.623 181 A CB -0.844 18.316 19.000 0.267 0.000 0.818 181 A HN 0.556 nan 8.150 nan 0.000 0.443 182 E N -0.562 119.658 120.200 0.033 0.000 2.110 182 E HA -0.160 4.182 4.350 -0.013 0.000 0.193 182 E C 2.335 178.890 176.600 -0.076 0.000 0.988 182 E CA 0.992 57.372 56.400 -0.033 0.000 0.804 182 E CB -0.134 29.635 29.700 0.115 0.000 0.745 182 E HN 0.517 nan 8.360 nan 0.000 0.458 183 R N 0.270 120.751 120.500 -0.032 0.000 2.075 183 R HA -0.065 4.267 4.340 -0.013 0.000 0.232 183 R C 2.267 178.557 176.300 -0.016 0.000 1.126 183 R CA 0.735 56.858 56.100 0.039 0.000 0.963 183 R CB -0.124 30.250 30.300 0.123 0.000 0.858 183 R HN 0.155 nan 8.270 nan 0.000 0.435 184 I N 0.610 120.973 120.570 -0.344 0.000 2.286 184 I HA -0.196 3.966 4.170 -0.013 0.000 0.248 184 I C 2.257 178.182 176.117 -0.321 0.000 1.115 184 I CA 1.284 62.272 61.300 -0.521 0.000 1.392 184 I CB -0.594 37.043 38.000 -0.605 0.000 1.065 184 I HN -0.029 nan 8.210 nan 0.000 0.418 185 V N 0.968 120.698 119.914 -0.307 0.000 2.379 185 V HA -0.165 3.947 4.120 -0.013 0.000 0.245 185 V C 2.763 178.739 176.094 -0.197 0.000 1.044 185 V CA 1.479 63.567 62.300 -0.354 0.000 1.036 185 V CB -0.978 30.564 31.823 -0.469 0.000 0.664 185 V HN 0.416 nan 8.190 nan 0.000 0.453 186 A N 0.487 123.216 122.820 -0.151 0.000 1.883 186 A HA -0.303 4.009 4.320 -0.013 0.000 0.217 186 A C 2.067 179.783 177.584 0.219 0.000 1.186 186 A CA 2.387 54.443 52.037 0.031 0.000 0.624 186 A CB -0.907 18.020 19.000 -0.122 0.000 0.822 186 A HN 0.573 nan 8.150 nan 0.000 0.444 187 N N 0.282 119.067 118.700 0.142 0.000 2.060 187 N HA -0.178 4.554 4.740 -0.013 0.000 0.195 187 N C 1.764 177.353 175.510 0.132 0.000 1.028 187 N CA 2.112 55.268 53.050 0.176 0.000 0.861 187 N CB -0.456 38.070 38.487 0.066 0.000 1.029 187 N HN 0.415 nan 8.380 nan 0.000 0.428 188 A N -0.350 122.483 122.820 0.022 0.000 1.948 188 A HA -0.201 4.111 4.320 -0.013 0.000 0.220 188 A C 2.613 180.231 177.584 0.056 0.000 1.177 188 A CA 1.765 53.812 52.037 0.016 0.000 0.636 188 A CB -1.097 17.845 19.000 -0.097 0.000 0.815 188 A HN 0.585 nan 8.150 nan 0.000 0.449 189 C N -1.328 118.017 119.300 0.074 0.000 2.475 189 C HA 0.019 4.471 4.460 -0.013 0.000 0.279 189 C C 2.797 177.806 174.990 0.032 0.000 1.322 189 C CA 0.669 59.713 59.018 0.043 0.000 1.734 189 C CB -1.220 26.557 27.740 0.062 0.000 2.005 189 C HN 0.666 nan 8.230 nan 0.000 0.495 190 V N 1.370 121.374 119.914 0.150 0.000 2.490 190 V HA -0.160 3.952 4.120 -0.013 0.000 0.250 190 V C 2.258 178.481 176.094 0.216 0.000 1.061 190 V CA 2.311 64.700 62.300 0.148 0.000 1.064 190 V CB -0.579 31.403 31.823 0.265 0.000 0.670 190 V HN 0.466 nan 8.190 nan 0.000 0.461 191 E N 1.323 121.674 120.200 0.251 0.000 2.051 191 E HA 0.059 4.401 4.350 -0.013 0.000 0.189 191 E C 2.241 179.023 176.600 0.303 0.000 0.979 191 E CA 1.612 58.210 56.400 0.330 0.000 0.803 191 E CB -0.783 29.122 29.700 0.341 0.000 0.761 191 E HN 0.694 nan 8.360 nan 0.000 0.451 192 G N -0.129 108.789 108.800 0.196 0.000 2.662 192 G HA2 0.076 4.028 3.960 -0.013 0.000 0.212 192 G HA3 0.076 4.028 3.960 -0.013 0.000 0.212 192 G C 1.595 176.561 174.900 0.110 0.000 1.141 192 G CA -0.042 45.152 45.100 0.157 0.000 0.797 192 G HN 0.107 nan 8.290 nan 0.000 0.531 193 I N 0.085 120.681 120.570 0.044 0.000 3.136 193 I HA 0.262 4.424 4.170 -0.013 0.000 0.262 193 I C 0.567 176.646 176.117 -0.064 0.000 1.132 193 I CA -0.083 61.196 61.300 -0.034 0.000 1.450 193 I CB 0.063 37.991 38.000 -0.119 0.000 1.315 193 I HN -0.103 nan 8.210 nan 0.000 0.460 194 L N 1.778 122.913 121.223 -0.146 0.000 2.456 194 L HA 0.068 4.400 4.340 -0.013 0.000 0.272 194 L C 0.262 177.024 176.870 -0.180 0.000 1.189 194 L CA 0.345 54.995 54.840 -0.316 0.000 0.846 194 L CB 0.024 41.801 42.059 -0.470 0.000 1.111 194 L HN 0.317 nan 8.230 nan 0.000 0.475 195 F N -0.529 119.321 119.950 -0.167 0.000 2.705 195 F HA -0.373 4.145 4.527 -0.014 0.000 0.413 195 F C 2.231 177.850 175.800 -0.301 0.000 0.588 195 F CA 0.737 58.537 58.000 -0.334 0.000 1.187 195 F CB -1.193 37.541 39.000 -0.443 0.000 1.737 195 F HN 0.698 nan 8.300 nan 0.000 0.285 196 S N 0.366 116.175 115.700 0.183 0.000 2.419 196 S HA -0.062 4.400 4.470 -0.013 0.000 0.233 196 S C 2.090 176.994 174.600 0.505 0.000 1.016 196 S CA 1.243 59.717 58.200 0.456 0.000 0.974 196 S CB -0.708 62.746 63.200 0.423 0.000 0.786 196 S HN 0.578 nan 8.310 nan 0.000 0.492 197 G N 0.998 109.998 108.800 0.333 0.000 2.421 197 G HA2 -0.031 3.921 3.960 -0.013 0.000 0.217 197 G HA3 -0.031 3.921 3.960 -0.013 0.000 0.217 197 G C 1.541 176.632 174.900 0.318 0.000 1.143 197 G CA 0.724 46.025 45.100 0.336 0.000 0.784 197 G HN 0.599 nan 8.290 nan 0.000 0.541 198 S N 0.706 116.543 115.700 0.228 0.000 2.406 198 S HA 0.032 4.494 4.470 -0.013 0.000 0.228 198 S C 1.932 176.793 174.600 0.434 0.000 1.020 198 S CA 0.465 58.774 58.200 0.183 0.000 0.965 198 S CB -0.287 62.730 63.200 -0.305 0.000 0.798 198 S HN 0.254 nan 8.310 nan 0.000 0.488 199 F N 1.233 121.482 119.950 0.498 0.000 2.134 199 F HA -0.088 4.431 4.527 -0.013 0.000 0.299 199 F C 2.774 178.867 175.800 0.489 0.000 1.097 199 F CA -0.433 57.843 58.000 0.462 0.000 1.264 199 F CB -1.391 37.902 39.000 0.489 0.000 1.001 199 F HN 0.285 nan 8.300 nan 0.000 0.479 200 C N 0.093 119.786 119.300 0.655 0.000 2.432 200 C HA -0.064 4.388 4.460 -0.013 0.000 0.277 200 C C 3.119 178.405 174.990 0.494 0.000 1.249 200 C CA 1.224 60.514 59.018 0.454 0.000 1.725 200 C CB -1.478 26.273 27.740 0.018 0.000 2.028 200 C HN 0.481 nan 8.230 nan 0.000 0.477 201 A N 0.899 123.988 122.820 0.449 0.000 1.903 201 A HA -0.159 4.153 4.320 -0.013 0.000 0.219 201 A C 1.972 179.933 177.584 0.629 0.000 1.191 201 A CA 2.288 54.640 52.037 0.525 0.000 0.638 201 A CB -0.614 18.782 19.000 0.661 0.000 0.823 201 A HN 0.597 nan 8.150 nan 0.000 0.451 202 I N -1.803 119.085 120.570 0.529 0.000 2.439 202 I HA -0.127 4.035 4.170 -0.013 0.000 0.251 202 I C 2.176 178.452 176.117 0.265 0.000 1.139 202 I CA 0.945 62.481 61.300 0.394 0.000 1.438 202 I CB -1.712 36.408 38.000 0.201 0.000 1.085 202 I HN 0.242 nan 8.210 nan 0.000 0.427 203 F N 0.173 120.341 119.950 0.364 0.000 2.216 203 F HA -0.219 4.300 4.527 -0.014 0.000 0.300 203 F C 2.490 178.328 175.800 0.064 0.000 1.085 203 F CA 1.218 59.398 58.000 0.300 0.000 1.326 203 F CB -0.676 38.599 39.000 0.459 0.000 1.027 203 F HN 0.220 nan 8.300 nan 0.000 0.497 204 W N -0.313 120.946 121.300 -0.068 0.000 2.363 204 W HA -0.272 4.379 4.660 -0.014 0.000 0.296 204 W C 1.664 177.885 176.519 -0.496 0.000 1.212 204 W CA 1.363 58.299 57.345 -0.682 0.000 1.260 204 W CB -0.634 28.511 29.460 -0.525 0.000 1.131 204 W HN 0.052 nan 8.180 nan 0.000 0.530 205 F N 1.112 120.906 119.950 -0.260 0.000 2.234 205 F HA -0.127 4.392 4.527 -0.013 0.000 0.299 205 F C 2.581 178.183 175.800 -0.330 0.000 1.087 205 F CA 1.961 59.767 58.000 -0.322 0.000 1.340 205 F CB -0.652 38.290 39.000 -0.097 0.000 1.031 205 F HN -0.217 nan 8.300 nan 0.000 0.500 206 K N 0.437 120.803 120.400 -0.056 0.000 2.103 206 K HA -0.164 4.148 4.320 -0.013 0.000 0.204 206 K C 2.532 179.036 176.600 -0.161 0.000 1.052 206 K CA 1.062 57.312 56.287 -0.061 0.000 0.945 206 K CB -0.041 32.513 32.500 0.089 0.000 0.722 206 K HN -0.018 nan 8.250 nan 0.000 0.443 207 K N 0.956 121.163 120.400 -0.322 0.000 2.103 207 K HA -0.137 4.175 4.320 -0.013 0.000 0.207 207 K C 1.806 178.095 176.600 -0.518 0.000 1.048 207 K CA 1.848 57.856 56.287 -0.465 0.000 0.930 207 K CB -0.267 31.710 32.500 -0.872 0.000 0.716 207 K HN 0.488 nan 8.250 nan 0.000 0.444 208 Q N -0.454 118.943 119.800 -0.672 0.000 2.482 208 Q HA 0.069 4.400 4.340 -0.013 0.000 0.209 208 Q C 0.338 176.161 176.000 -0.296 0.000 0.961 208 Q CA 0.494 55.960 55.803 -0.562 0.000 0.945 208 Q CB -0.125 28.179 28.738 -0.723 0.000 1.012 208 Q HN 0.650 nan 8.270 nan 0.000 0.515 209 N N 1.347 119.917 118.700 -0.218 0.000 2.727 209 N HA -0.179 4.553 4.740 -0.013 0.000 0.251 209 N C -1.665 173.741 175.510 -0.174 0.000 1.040 209 N CA 0.745 53.731 53.050 -0.106 0.000 0.712 209 N CB -0.642 37.843 38.487 -0.004 0.000 0.912 209 N HN 0.164 nan 8.380 nan 0.000 0.545 210 K N 0.429 120.674 120.400 -0.259 0.000 2.422 210 K HA 0.831 5.143 4.320 -0.013 0.000 0.251 210 K C 0.087 176.504 176.600 -0.305 0.000 0.933 210 K CA -0.388 55.774 56.287 -0.210 0.000 0.798 210 K CB 1.615 34.138 32.500 0.039 0.000 1.238 210 K HN 0.766 nan 8.250 nan 0.000 0.428 211 L N 3.129 124.191 121.223 -0.268 0.000 3.272 211 L HA -0.161 4.171 4.340 -0.013 0.000 0.701 211 L C 0.317 177.121 176.870 -0.111 0.000 1.155 211 L CA 0.682 55.467 54.840 -0.093 0.000 1.249 211 L CB -2.946 39.111 42.059 -0.003 0.000 1.796 211 L HN 1.020 nan 8.230 nan 0.000 0.896 212 H N 1.085 120.198 119.070 0.070 0.000 2.448 212 H HA 0.072 4.620 4.556 -0.013 0.000 0.292 212 H C 2.231 177.615 175.328 0.094 0.000 1.035 212 H CA 1.788 57.868 56.048 0.053 0.000 1.349 212 H CB 0.264 30.034 29.762 0.013 0.000 1.425 212 H HN 0.902 nan 8.280 nan 0.000 0.539 213 G N 1.137 110.060 108.800 0.205 0.000 2.421 213 G HA2 -0.166 3.786 3.960 -0.013 0.000 0.217 213 G HA3 -0.166 3.786 3.960 -0.013 0.000 0.217 213 G C 1.825 176.764 174.900 0.066 0.000 1.143 213 G CA 0.344 45.545 45.100 0.168 0.000 0.784 213 G HN 0.229 nan 8.290 nan 0.000 0.541 214 L N 1.768 123.023 121.223 0.053 0.000 2.017 214 L HA -0.047 4.285 4.340 -0.013 0.000 0.208 214 L C 3.103 179.927 176.870 -0.077 0.000 1.073 214 L CA 2.913 57.726 54.840 -0.046 0.000 0.745 214 L CB -1.027 41.008 42.059 -0.040 0.000 0.894 214 L HN 0.336 nan 8.230 nan 0.000 0.432 215 T N -3.521 111.011 114.554 -0.037 0.000 2.951 215 T HA -0.171 4.171 4.350 -0.013 0.000 0.268 215 T C 1.839 176.510 174.700 -0.050 0.000 1.073 215 T CA 1.010 63.060 62.100 -0.083 0.000 1.134 215 T CB -0.834 68.005 68.868 -0.048 0.000 0.884 215 T HN 0.267 nan 8.240 nan 0.000 0.479 216 F N 3.546 123.407 119.950 -0.149 0.000 2.128 216 F HA 0.044 4.563 4.527 -0.013 0.000 0.295 216 F C 2.632 178.246 175.800 -0.311 0.000 1.100 216 F CA 1.074 58.966 58.000 -0.180 0.000 1.260 216 F CB -0.905 38.024 39.000 -0.118 0.000 1.009 216 F HN 0.341 nan 8.300 nan 0.000 0.476 217 S N -0.187 115.226 115.700 -0.478 0.000 2.402 217 S HA -0.219 4.243 4.470 -0.013 0.000 0.229 217 S C 1.904 176.134 174.600 -0.618 0.000 1.021 217 S CA 1.231 59.000 58.200 -0.719 0.000 0.974 217 S CB -1.178 61.733 63.200 -0.481 0.000 0.800 217 S HN 0.557 nan 8.310 nan 0.000 0.484 218 N N 2.331 120.775 118.700 -0.427 0.000 2.166 218 N HA -0.184 4.548 4.740 -0.013 0.000 0.186 218 N C 1.883 177.092 175.510 -0.501 0.000 1.019 218 N CA 1.896 54.702 53.050 -0.407 0.000 0.856 218 N CB -0.389 37.908 38.487 -0.317 0.000 0.993 218 N HN 0.719 nan 8.380 nan 0.000 0.426 219 E N 0.121 120.066 120.200 -0.425 0.000 2.158 219 E HA -0.043 4.299 4.350 -0.013 0.000 0.191 219 E C 2.215 178.643 176.600 -0.286 0.000 0.982 219 E CA 0.814 57.088 56.400 -0.210 0.000 0.823 219 E CB -1.134 28.597 29.700 0.051 0.000 0.766 219 E HN 0.570 nan 8.360 nan 0.000 0.468 220 L N -0.144 120.741 121.223 -0.563 0.000 2.017 220 L HA 0.009 4.341 4.340 -0.013 0.000 0.208 220 L C 2.998 179.555 176.870 -0.522 0.000 1.073 220 L CA 1.744 56.117 54.840 -0.779 0.000 0.745 220 L CB -0.583 40.432 42.059 -1.740 0.000 0.894 220 L HN 0.207 nan 8.230 nan 0.000 0.432 221 I N -0.857 119.372 120.570 -0.569 0.000 2.252 221 I HA -0.272 3.890 4.170 -0.013 0.000 0.245 221 I C 2.873 178.673 176.117 -0.527 0.000 1.102 221 I CA 1.343 62.295 61.300 -0.580 0.000 1.385 221 I CB -0.265 37.297 38.000 -0.730 0.000 1.064 221 I HN 0.236 nan 8.210 nan 0.000 0.414 222 S N 1.008 116.295 115.700 -0.689 0.000 2.368 222 S HA -0.247 4.215 4.470 -0.013 0.000 0.225 222 S C 2.270 176.707 174.600 -0.272 0.000 1.030 222 S CA 1.552 59.287 58.200 -0.774 0.000 0.999 222 S CB -0.281 62.489 63.200 -0.717 0.000 0.844 222 S HN 0.363 nan 8.310 nan 0.000 0.459 223 R N 0.742 121.138 120.500 -0.173 0.000 2.083 223 R HA -0.133 4.199 4.340 -0.013 0.000 0.237 223 R C 1.685 177.961 176.300 -0.040 0.000 1.137 223 R CA 2.238 58.299 56.100 -0.065 0.000 0.951 223 R CB -0.619 29.642 30.300 -0.064 0.000 0.851 223 R HN 0.376 nan 8.270 nan 0.000 0.434 224 D N 0.486 120.866 120.400 -0.034 0.000 2.104 224 D HA -0.163 4.468 4.640 -0.013 0.000 0.194 224 D C 1.880 177.970 176.300 -0.350 0.000 0.994 224 D CA 1.155 55.101 54.000 -0.090 0.000 0.830 224 D CB -0.251 40.664 40.800 0.191 0.000 0.959 224 D HN 0.334 nan 8.370 nan 0.000 0.452 225 E N 0.466 120.614 120.200 -0.087 0.000 2.118 225 E HA -0.121 4.221 4.350 -0.013 0.000 0.195 225 E C 2.237 178.937 176.600 0.168 0.000 0.992 225 E CA 1.015 57.492 56.400 0.128 0.000 0.804 225 E CB -0.548 29.333 29.700 0.301 0.000 0.741 225 E HN 0.358 nan 8.360 nan 0.000 0.458 226 G N 1.323 110.189 108.800 0.110 0.000 2.418 226 G HA2 -0.238 3.714 3.960 -0.013 0.000 0.217 226 G HA3 -0.238 3.714 3.960 -0.013 0.000 0.217 226 G C 1.668 176.692 174.900 0.206 0.000 1.158 226 G CA 0.679 45.870 45.100 0.152 0.000 0.771 226 G HN 0.212 nan 8.290 nan 0.000 0.545 227 L N 0.107 121.445 121.223 0.191 0.000 2.046 227 L HA -0.009 4.323 4.340 -0.013 0.000 0.208 227 L C 2.687 179.875 176.870 0.530 0.000 1.077 227 L CA 2.015 57.078 54.840 0.371 0.000 0.747 227 L CB -0.657 41.598 42.059 0.327 0.000 0.896 227 L HN 0.440 nan 8.230 nan 0.000 0.432 228 H N -2.103 117.233 119.070 0.443 0.000 2.387 228 H HA -0.151 4.397 4.556 -0.013 0.000 0.299 228 H C 1.962 177.494 175.328 0.340 0.000 1.099 228 H CA 1.356 57.681 56.048 0.463 0.000 1.315 228 H CB -0.106 29.893 29.762 0.394 0.000 1.380 228 H HN 0.364 nan 8.280 nan 0.000 0.513 229 T N 0.530 115.308 114.554 0.374 0.000 2.701 229 T HA -0.137 4.205 4.350 -0.013 0.000 0.263 229 T C 1.420 176.197 174.700 0.129 0.000 1.040 229 T CA 1.525 63.760 62.100 0.224 0.000 1.147 229 T CB -0.279 68.700 68.868 0.186 0.000 0.865 229 T HN 0.381 nan 8.240 nan 0.000 0.426 230 D N 0.430 120.929 120.400 0.165 0.000 2.218 230 D HA -0.030 4.602 4.640 -0.013 0.000 0.204 230 D C 1.618 177.778 176.300 -0.233 0.000 0.976 230 D CA 0.533 54.593 54.000 0.099 0.000 0.853 230 D CB -0.350 40.672 40.800 0.370 0.000 0.939 230 D HN 0.340 nan 8.370 nan 0.000 0.481 231 F N 1.861 121.520 119.950 -0.485 0.000 2.163 231 F HA -0.069 4.450 4.527 -0.014 0.000 0.297 231 F C 1.841 177.303 175.800 -0.563 0.000 1.094 231 F CA 0.970 58.373 58.000 -0.996 0.000 1.290 231 F CB -0.086 38.235 39.000 -1.132 0.000 1.017 231 F HN -0.155 nan 8.300 nan 0.000 0.483 232 N N -0.046 118.491 118.700 -0.272 0.000 2.244 232 N HA -0.175 4.557 4.740 -0.013 0.000 0.183 232 N C 1.967 177.326 175.510 -0.253 0.000 1.016 232 N CA 1.563 54.456 53.050 -0.261 0.000 0.866 232 N CB -0.859 37.575 38.487 -0.089 0.000 0.980 232 N HN 0.348 nan 8.380 nan 0.000 0.430 233 C N 0.671 119.851 119.300 -0.201 0.000 2.440 233 C HA -0.015 4.437 4.460 -0.013 0.000 0.278 233 C C 2.748 177.656 174.990 -0.138 0.000 1.295 233 C CA -0.074 58.873 59.018 -0.118 0.000 1.738 233 C CB -1.150 26.547 27.740 -0.070 0.000 1.987 233 C HN 0.371 nan 8.230 nan 0.000 0.492 234 L N 0.995 122.021 121.223 -0.329 0.000 2.027 234 L HA -0.049 4.283 4.340 -0.013 0.000 0.206 234 L C 2.287 178.940 176.870 -0.361 0.000 1.074 234 L CA 1.981 56.604 54.840 -0.362 0.000 0.745 234 L CB -0.749 40.958 42.059 -0.587 0.000 0.898 234 L HN 0.137 nan 8.230 nan 0.000 0.433 235 I N -0.765 119.483 120.570 -0.536 0.000 2.163 235 I HA -0.332 3.830 4.170 -0.013 0.000 0.243 235 I C 2.533 178.596 176.117 -0.090 0.000 1.085 235 I CA 1.592 62.687 61.300 -0.342 0.000 1.347 235 I CB -1.586 36.209 38.000 -0.342 0.000 1.044 235 I HN 0.393 nan 8.210 nan 0.000 0.408 236 Y N 2.177 122.367 120.300 -0.184 0.000 2.207 236 Y HA -0.276 4.266 4.550 -0.013 0.000 0.287 236 Y C 2.866 178.724 175.900 -0.070 0.000 1.156 236 Y CA 1.882 59.921 58.100 -0.102 0.000 1.182 236 Y CB -0.263 38.117 38.460 -0.133 0.000 0.979 236 Y HN 0.301 nan 8.280 nan 0.000 0.521 237 S N -0.816 114.831 115.700 -0.088 0.000 2.515 237 S HA -0.074 4.387 4.470 -0.013 0.000 0.231 237 S C 1.579 176.109 174.600 -0.117 0.000 0.987 237 S CA 0.851 58.980 58.200 -0.118 0.000 0.936 237 S CB -0.773 62.402 63.200 -0.042 0.000 0.766 237 S HN 0.512 nan 8.310 nan 0.000 0.528 238 L N 0.485 121.638 121.223 -0.116 0.000 2.591 238 L HA 0.308 4.640 4.340 -0.013 0.000 0.228 238 L C -0.214 176.602 176.870 -0.090 0.000 1.133 238 L CA -0.168 54.624 54.840 -0.079 0.000 0.880 238 L CB -0.069 41.935 42.059 -0.091 0.000 1.033 238 L HN 0.271 nan 8.230 nan 0.000 0.450 239 L N 0.064 121.198 121.223 -0.148 0.000 2.276 239 L HA 0.116 4.448 4.340 -0.013 0.000 0.286 239 L C 1.321 178.105 176.870 -0.143 0.000 1.061 239 L CA 0.507 55.261 54.840 -0.142 0.000 0.807 239 L CB 1.162 43.102 42.059 -0.197 0.000 1.177 239 L HN 0.013 nan 8.230 nan 0.000 0.429 240 E N 1.949 122.097 120.200 -0.088 0.000 2.274 240 E HA -0.056 4.286 4.350 -0.013 0.000 0.194 240 E C -0.235 176.323 176.600 -0.070 0.000 0.996 240 E CA 0.603 56.961 56.400 -0.069 0.000 0.840 240 E CB 0.325 30.000 29.700 -0.042 0.000 0.772 240 E HN 0.646 nan 8.360 nan 0.000 0.491 241 N N 0.894 119.552 118.700 -0.071 0.000 2.706 241 N HA 0.155 4.887 4.740 -0.013 0.000 0.240 241 N C -1.260 174.210 175.510 -0.066 0.000 1.039 241 N CA -0.272 52.750 53.050 -0.046 0.000 0.888 241 N CB 1.485 39.965 38.487 -0.011 0.000 1.128 241 N HN -0.103 nan 8.380 nan 0.000 0.512 242 K N 0.964 121.307 120.400 -0.095 0.000 2.109 242 K HA 0.391 4.703 4.320 -0.013 0.000 0.243 242 K C -0.168 176.458 176.600 0.044 0.000 1.006 242 K CA -0.844 55.375 56.287 -0.113 0.000 0.917 242 K CB 0.987 33.368 32.500 -0.199 0.000 1.081 242 K HN 0.079 nan 8.250 nan 0.000 0.468 243 L N 2.085 123.410 121.223 0.170 0.000 2.464 243 L HA 0.215 4.547 4.340 -0.013 0.000 0.264 243 L C -2.021 174.904 176.870 0.091 0.000 1.199 243 L CA -1.776 53.145 54.840 0.136 0.000 0.818 243 L CB -0.635 41.511 42.059 0.146 0.000 1.102 243 L HN 0.483 nan 8.230 nan 0.000 0.473 244 P HA 0.057 nan 4.420 nan 0.000 0.268 244 P C 0.580 177.899 177.300 0.032 0.000 1.204 244 P CA -0.131 62.994 63.100 0.042 0.000 0.768 244 P CB 0.468 32.190 31.700 0.037 0.000 0.842 245 E N 2.628 122.842 120.200 0.023 0.000 2.149 245 E HA -0.382 3.960 4.350 -0.013 0.000 0.215 245 E C 2.112 178.704 176.600 -0.013 0.000 1.055 245 E CA 2.550 58.952 56.400 0.003 0.000 0.870 245 E CB -0.123 29.577 29.700 -0.000 0.000 0.764 245 E HN 0.621 nan 8.360 nan 0.000 0.463 246 E N -0.222 119.978 120.200 -0.001 0.000 2.118 246 E HA -0.155 4.186 4.350 -0.013 0.000 0.195 246 E C 2.044 178.647 176.600 0.004 0.000 0.992 246 E CA 1.499 57.899 56.400 0.000 0.000 0.804 246 E CB -0.887 28.823 29.700 0.016 0.000 0.741 246 E HN 0.222 nan 8.360 nan 0.000 0.458 247 V N 0.605 120.526 119.914 0.012 0.000 2.427 247 V HA -0.206 3.906 4.120 -0.013 0.000 0.248 247 V C 2.674 178.703 176.094 -0.108 0.000 1.051 247 V CA 1.560 63.866 62.300 0.009 0.000 1.048 247 V CB -0.022 31.828 31.823 0.045 0.000 0.666 247 V HN 0.512 nan 8.190 nan 0.000 0.456 248 V N -0.244 119.601 119.914 -0.114 0.000 2.332 248 V HA -0.335 3.777 4.120 -0.013 0.000 0.248 248 V C 2.423 178.414 176.094 -0.173 0.000 1.055 248 V CA 2.091 64.278 62.300 -0.188 0.000 1.038 248 V CB -0.754 30.977 31.823 -0.153 0.000 0.651 248 V HN 0.594 nan 8.190 nan 0.000 0.450 249 Q N -0.351 119.380 119.800 -0.114 0.000 2.119 249 Q HA -0.157 4.175 4.340 -0.013 0.000 0.201 249 Q C 2.229 178.189 176.000 -0.067 0.000 0.972 249 Q CA 1.311 57.051 55.803 -0.105 0.000 0.847 249 Q CB -0.223 28.455 28.738 -0.099 0.000 0.903 249 Q HN 0.641 nan 8.270 nan 0.000 0.433 250 N N 1.048 119.730 118.700 -0.029 0.000 2.039 250 N HA -0.137 4.595 4.740 -0.013 0.000 0.193 250 N C 1.873 177.420 175.510 0.062 0.000 1.044 250 N CA 1.187 54.281 53.050 0.073 0.000 0.847 250 N CB -0.339 38.262 38.487 0.190 0.000 1.030 250 N HN 0.224 nan 8.380 nan 0.000 0.422 251 I N 0.601 121.026 120.570 -0.241 0.000 2.145 251 I HA -0.268 3.893 4.170 -0.013 0.000 0.244 251 I C 2.122 178.231 176.117 -0.013 0.000 1.075 251 I CA 1.045 62.048 61.300 -0.494 0.000 1.332 251 I CB -0.425 37.035 38.000 -0.900 0.000 1.033 251 I HN -0.060 nan 8.210 nan 0.000 0.410 252 V N 0.924 120.807 119.914 -0.053 0.000 2.283 252 V HA -0.270 3.842 4.120 -0.013 0.000 0.243 252 V C 3.046 179.191 176.094 0.085 0.000 1.039 252 V CA 2.510 64.812 62.300 0.002 0.000 1.016 252 V CB -1.209 30.588 31.823 -0.043 0.000 0.650 252 V HN 0.511 nan 8.190 nan 0.000 0.449 253 K N 0.287 120.746 120.400 0.097 0.000 2.089 253 K HA -0.325 3.987 4.320 -0.013 0.000 0.210 253 K C 1.880 178.595 176.600 0.191 0.000 1.048 253 K CA 2.351 58.750 56.287 0.187 0.000 0.926 253 K CB -1.009 31.544 32.500 0.088 0.000 0.714 253 K HN 0.743 nan 8.250 nan 0.000 0.448 254 E N -0.460 119.877 120.200 0.229 0.000 2.106 254 E HA 0.010 4.352 4.350 -0.013 0.000 0.192 254 E C 2.486 179.107 176.600 0.035 0.000 0.984 254 E CA 0.713 57.289 56.400 0.293 0.000 0.806 254 E CB -0.171 29.907 29.700 0.631 0.000 0.750 254 E HN 0.620 nan 8.360 nan 0.000 0.458 255 A N 1.161 123.898 122.820 -0.140 0.000 1.930 255 A HA -0.098 4.214 4.320 -0.013 0.000 0.217 255 A C 2.506 179.894 177.584 -0.326 0.000 1.175 255 A CA 0.773 52.441 52.037 -0.615 0.000 0.627 255 A CB -0.544 18.086 19.000 -0.616 0.000 0.815 255 A HN 0.092 nan 8.150 nan 0.000 0.443 256 V N 0.425 120.264 119.914 -0.126 0.000 2.282 256 V HA -0.267 3.845 4.120 -0.013 0.000 0.249 256 V C 2.609 178.652 176.094 -0.085 0.000 1.057 256 V CA 2.307 64.550 62.300 -0.094 0.000 1.032 256 V CB -0.708 31.102 31.823 -0.023 0.000 0.645 256 V HN 0.503 nan 8.190 nan 0.000 0.447 257 E N -0.078 120.104 120.200 -0.030 0.000 2.072 257 E HA -0.133 4.209 4.350 -0.013 0.000 0.191 257 E C 2.300 178.875 176.600 -0.043 0.000 0.985 257 E CA 1.115 57.511 56.400 -0.008 0.000 0.801 257 E CB -0.612 29.118 29.700 0.050 0.000 0.750 257 E HN 0.486 nan 8.360 nan 0.000 0.452 258 V N 1.318 121.168 119.914 -0.107 0.000 2.255 258 V HA -0.276 3.836 4.120 -0.013 0.000 0.247 258 V C 2.476 178.485 176.094 -0.141 0.000 1.051 258 V CA 2.219 64.432 62.300 -0.146 0.000 1.018 258 V CB -0.491 31.146 31.823 -0.309 0.000 0.641 258 V HN 0.207 nan 8.190 nan 0.000 0.445 259 E N 0.322 120.414 120.200 -0.181 0.000 2.077 259 E HA -0.204 4.138 4.350 -0.013 0.000 0.193 259 E C 2.335 178.920 176.600 -0.025 0.000 0.989 259 E CA 1.415 57.742 56.400 -0.122 0.000 0.800 259 E CB -0.299 29.320 29.700 -0.135 0.000 0.746 259 E HN 0.414 nan 8.360 nan 0.000 0.452 260 R N -0.095 120.385 120.500 -0.034 0.000 2.119 260 R HA -0.162 4.170 4.340 -0.013 0.000 0.246 260 R C 2.505 178.819 176.300 0.022 0.000 1.146 260 R CA 1.642 57.739 56.100 -0.004 0.000 0.962 260 R CB -0.591 29.697 30.300 -0.020 0.000 0.863 260 R HN 0.322 nan 8.270 nan 0.000 0.442 261 S N -0.518 115.196 115.700 0.024 0.000 2.507 261 S HA -0.122 4.340 4.470 -0.013 0.000 0.235 261 S C 1.431 176.088 174.600 0.095 0.000 0.988 261 S CA 0.663 58.890 58.200 0.045 0.000 0.944 261 S CB -0.149 63.073 63.200 0.037 0.000 0.762 261 S HN 0.338 nan 8.310 nan 0.000 0.526 262 F N 1.880 121.798 119.950 -0.053 0.000 2.394 262 F HA 0.413 4.932 4.527 -0.013 0.000 0.269 262 F C 2.633 178.422 175.800 -0.018 0.000 1.012 262 F CA 0.766 58.731 58.000 -0.058 0.000 1.138 262 F CB -0.507 38.423 39.000 -0.116 0.000 1.140 262 F HN 0.143 nan 8.300 nan 0.000 0.623 263 I N -1.125 119.399 120.570 -0.077 0.000 2.830 263 I HA -0.042 4.120 4.170 -0.013 0.000 0.263 263 I C 1.862 177.975 176.117 -0.005 0.000 1.230 263 I CA 1.728 62.950 61.300 -0.130 0.000 1.480 263 I CB -1.786 36.323 38.000 0.181 0.000 1.095 263 I HN 0.467 nan 8.210 nan 0.000 0.455 264 c N -1.067 117.528 118.600 -0.009 0.000 3.385 264 c HA 0.413 4.975 4.570 -0.013 0.000 0.288 264 c C 1.945 176.022 174.090 -0.022 0.000 1.429 264 c CA 0.148 56.482 56.329 0.010 0.000 1.778 264 c CB -0.645 41.882 42.510 0.028 0.000 2.503 264 c HN 0.765 nan 8.230 nan 0.000 0.646 265 E N 0.050 120.215 120.200 -0.058 0.000 2.941 265 E HA 0.034 4.376 4.350 -0.013 0.000 0.180 265 E C 1.963 178.524 176.600 -0.064 0.000 1.130 265 E CA 0.223 56.599 56.400 -0.041 0.000 1.243 265 E CB 0.043 29.736 29.700 -0.012 0.000 1.582 265 E HN 0.163 nan 8.360 nan 0.000 0.499 266 S N 0.516 116.166 115.700 -0.084 0.000 2.400 266 S HA -0.080 4.382 4.470 -0.013 0.000 0.232 266 S C 0.372 174.871 174.600 -0.168 0.000 1.025 266 S CA 0.738 58.895 58.200 -0.072 0.000 0.993 266 S CB 0.066 63.286 63.200 0.032 0.000 0.808 266 S HN 0.031 nan 8.310 nan 0.000 0.478 267 L N 2.287 123.304 121.223 -0.342 0.000 2.377 267 L HA 0.480 4.812 4.340 -0.013 0.000 0.270 267 L C -2.911 173.919 176.870 -0.066 0.000 0.991 267 L CA -2.438 52.221 54.840 -0.302 0.000 0.851 267 L CB 1.379 43.016 42.059 -0.704 0.000 1.218 267 L HN -0.206 nan 8.230 nan 0.000 0.420 268 P HA 0.146 nan 4.420 nan 0.000 0.268 268 P C -0.358 176.992 177.300 0.083 0.000 1.205 268 P CA -0.247 62.879 63.100 0.044 0.000 0.771 268 P CB 0.611 32.327 31.700 0.025 0.000 0.858 273 G N 0.835 109.580 108.800 -0.092 0.000 2.176 273 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.253 273 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.253 273 G C 0.017 174.761 174.900 -0.260 0.000 0.979 273 G CA 0.464 45.549 45.100 -0.024 0.000 0.641 273 G HN 0.511 nan 8.290 nan 0.000 0.530 274 M N 0.600 119.954 119.600 -0.410 0.000 2.436 274 M HA 0.473 4.945 4.480 -0.013 0.000 0.331 274 M C 0.415 176.542 176.300 -0.288 0.000 1.135 274 M CA 0.102 55.051 55.300 -0.586 0.000 0.987 274 M CB 1.803 34.032 32.600 -0.620 0.000 1.687 274 M HN 0.425 nan 8.290 nan 0.000 0.445 275 N N 0.655 119.234 118.700 -0.202 0.000 2.414 275 N HA 0.215 4.947 4.740 -0.013 0.000 0.256 275 N C 0.748 176.245 175.510 -0.022 0.000 1.029 275 N CA 0.141 53.143 53.050 -0.080 0.000 0.948 275 N CB 1.245 39.707 38.487 -0.042 0.000 1.102 275 N HN 0.780 nan 8.380 nan 0.000 0.496 276 S N 1.211 116.894 115.700 -0.027 0.000 2.374 276 S HA -0.282 4.180 4.470 -0.013 0.000 0.227 276 S C 1.955 176.567 174.600 0.019 0.000 1.037 276 S CA 2.085 60.285 58.200 0.000 0.000 1.024 276 S CB -0.222 62.972 63.200 -0.010 0.000 0.861 276 S HN 0.767 nan 8.310 nan 0.000 0.456 277 R N -0.264 120.238 120.500 0.003 0.000 2.090 277 R HA 0.047 4.379 4.340 -0.013 0.000 0.228 277 R C 2.216 178.507 176.300 -0.015 0.000 1.110 277 R CA 1.394 57.490 56.100 -0.007 0.000 0.973 277 R CB -0.368 29.922 30.300 -0.016 0.000 0.869 277 R HN 0.451 nan 8.270 nan 0.000 0.440 278 L N 0.427 121.644 121.223 -0.010 0.000 2.201 278 L HA -0.101 4.231 4.340 -0.013 0.000 0.212 278 L C 2.499 179.353 176.870 -0.025 0.000 1.105 278 L CA 1.139 55.928 54.840 -0.085 0.000 0.775 278 L CB -0.278 41.734 42.059 -0.078 0.000 0.913 278 L HN 0.286 nan 8.230 nan 0.000 0.440 279 M N -1.250 118.465 119.600 0.191 0.000 2.200 279 M HA -0.114 4.358 4.480 -0.013 0.000 0.265 279 M C 2.372 178.782 176.300 0.184 0.000 1.066 279 M CA 1.577 57.060 55.300 0.305 0.000 1.127 279 M CB -0.223 32.524 32.600 0.243 0.000 1.379 279 M HN 0.067 nan 8.290 nan 0.000 0.420 280 S N 0.285 116.027 115.700 0.070 0.000 2.374 280 S HA -0.262 4.200 4.470 -0.013 0.000 0.227 280 S C 1.897 176.462 174.600 -0.059 0.000 1.037 280 S CA 1.797 59.994 58.200 -0.005 0.000 1.024 280 S CB -0.531 62.650 63.200 -0.031 0.000 0.861 280 S HN 0.683 nan 8.310 nan 0.000 0.456 281 Q N -0.581 119.186 119.800 -0.056 0.000 2.119 281 Q HA -0.156 4.176 4.340 -0.013 0.000 0.201 281 Q C 1.981 177.949 176.000 -0.055 0.000 0.972 281 Q CA 1.250 56.997 55.803 -0.093 0.000 0.847 281 Q CB -0.200 28.461 28.738 -0.128 0.000 0.903 281 Q HN 0.719 nan 8.270 nan 0.000 0.433 282 Y N 0.650 120.877 120.300 -0.122 0.000 2.181 282 Y HA -0.198 4.344 4.550 -0.013 0.000 0.288 282 Y C 1.735 177.704 175.900 0.116 0.000 1.146 282 Y CA 1.583 59.689 58.100 0.010 0.000 1.164 282 Y CB -0.125 38.395 38.460 0.100 0.000 0.982 282 Y HN 0.088 nan 8.280 nan 0.000 0.515 283 I N 0.412 120.999 120.570 0.029 0.000 2.179 283 I HA -0.307 3.855 4.170 -0.013 0.000 0.242 283 I C 2.246 178.201 176.117 -0.270 0.000 1.088 283 I CA 1.916 63.156 61.300 -0.101 0.000 1.357 283 I CB -0.426 37.558 38.000 -0.027 0.000 1.051 283 I HN 0.271 nan 8.210 nan 0.000 0.409 284 E N 0.287 120.276 120.200 -0.351 0.000 2.110 284 E HA -0.261 4.081 4.350 -0.013 0.000 0.193 284 E C 2.051 178.518 176.600 -0.222 0.000 0.988 284 E CA 1.412 57.463 56.400 -0.582 0.000 0.804 284 E CB -0.242 28.970 29.700 -0.814 0.000 0.745 284 E HN 0.471 nan 8.360 nan 0.000 0.458 285 F N 1.594 121.380 119.950 -0.274 0.000 2.102 285 F HA -0.215 4.304 4.527 -0.013 0.000 0.298 285 F C 2.263 177.920 175.800 -0.237 0.000 1.105 285 F CA 1.518 59.385 58.000 -0.222 0.000 1.239 285 F CB -0.474 38.380 39.000 -0.243 0.000 0.991 285 F HN -0.068 nan 8.300 nan 0.000 0.474 286 V N 0.075 119.600 119.914 -0.648 0.000 2.626 286 V HA -0.070 4.042 4.120 -0.013 0.000 0.252 286 V C 2.282 178.160 176.094 -0.360 0.000 1.067 286 V CA 1.625 63.558 62.300 -0.612 0.000 1.081 286 V CB -1.708 29.868 31.823 -0.411 0.000 0.686 286 V HN 0.422 nan 8.190 nan 0.000 0.468 287 A N 0.451 123.128 122.820 -0.238 0.000 1.872 287 A HA -0.147 4.165 4.320 -0.013 0.000 0.214 287 A C 1.957 179.507 177.584 -0.057 0.000 1.187 287 A CA 1.741 53.732 52.037 -0.078 0.000 0.614 287 A CB -0.821 18.221 19.000 0.070 0.000 0.826 287 A HN 0.559 nan 8.150 nan 0.000 0.442 288 D N -0.579 119.791 120.400 -0.051 0.000 2.104 288 D HA -0.176 4.456 4.640 -0.013 0.000 0.194 288 D C 2.061 178.251 176.300 -0.185 0.000 0.994 288 D CA 1.404 55.342 54.000 -0.103 0.000 0.830 288 D CB -0.367 40.377 40.800 -0.093 0.000 0.959 288 D HN 0.498 nan 8.370 nan 0.000 0.452 289 R N 0.153 120.459 120.500 -0.323 0.000 2.091 289 R HA -0.166 4.166 4.340 -0.013 0.000 0.238 289 R C 2.300 178.491 176.300 -0.182 0.000 1.136 289 R CA 0.919 56.834 56.100 -0.307 0.000 0.959 289 R CB -0.439 29.546 30.300 -0.524 0.000 0.856 289 R HN 0.110 nan 8.270 nan 0.000 0.437 290 L N 1.166 122.288 121.223 -0.169 0.000 2.012 290 L HA -0.169 4.163 4.340 -0.013 0.000 0.210 290 L C 2.099 178.904 176.870 -0.108 0.000 1.073 290 L CA 1.652 56.424 54.840 -0.113 0.000 0.748 290 L CB -0.524 41.476 42.059 -0.098 0.000 0.891 290 L HN 0.254 nan 8.230 nan 0.000 0.431 291 L N -0.721 120.434 121.223 -0.112 0.000 1.990 291 L HA -0.301 4.031 4.340 -0.013 0.000 0.213 291 L C 2.542 179.363 176.870 -0.082 0.000 1.072 291 L CA 1.908 56.685 54.840 -0.106 0.000 0.755 291 L CB -0.717 41.274 42.059 -0.114 0.000 0.889 291 L HN 0.359 nan 8.230 nan 0.000 0.432 292 E N -0.918 119.234 120.200 -0.079 0.000 2.049 292 E HA -0.317 4.025 4.350 -0.013 0.000 0.198 292 E C 2.308 178.889 176.600 -0.032 0.000 1.007 292 E CA 1.825 58.195 56.400 -0.050 0.000 0.809 292 E CB -0.371 29.299 29.700 -0.050 0.000 0.749 292 E HN 0.536 nan 8.360 nan 0.000 0.450 293 C N 0.537 119.812 119.300 -0.041 0.000 2.403 293 C HA -0.135 4.317 4.460 -0.013 0.000 0.277 293 C C 2.415 177.397 174.990 -0.012 0.000 1.248 293 C CA 0.736 59.741 59.018 -0.022 0.000 1.762 293 C CB -0.876 26.846 27.740 -0.030 0.000 2.014 293 C HN 0.353 nan 8.230 nan 0.000 0.486 294 L N 0.180 121.377 121.223 -0.043 0.000 2.554 294 L HA 0.190 4.522 4.340 -0.013 0.000 0.226 294 L C 1.764 178.672 176.870 0.063 0.000 1.137 294 L CA 1.034 55.855 54.840 -0.032 0.000 0.863 294 L CB -0.518 41.417 42.059 -0.205 0.000 0.985 294 L HN 0.583 nan 8.230 nan 0.000 0.451 295 G N -0.411 108.404 108.800 0.026 0.000 2.142 295 G HA2 -0.223 3.729 3.960 -0.013 0.000 0.225 295 G HA3 -0.223 3.729 3.960 -0.013 0.000 0.225 295 G C 0.068 174.979 174.900 0.019 0.000 1.015 295 G CA 0.094 45.216 45.100 0.036 0.000 0.716 295 G HN 0.254 nan 8.290 nan 0.000 0.508 296 S N 0.583 116.275 115.700 -0.013 0.000 2.568 296 S HA 0.724 5.186 4.470 -0.013 0.000 0.302 296 S C -2.359 172.214 174.600 -0.045 0.000 1.082 296 S CA -1.195 56.987 58.200 -0.030 0.000 1.009 296 S CB 2.209 65.376 63.200 -0.054 0.000 1.069 296 S HN 0.128 nan 8.310 nan 0.000 0.500 297 P HA 0.003 nan 4.420 nan 0.000 0.261 297 P C -0.516 176.718 177.300 -0.111 0.000 1.173 297 P CA 0.242 63.312 63.100 -0.049 0.000 0.760 297 P CB 0.130 31.814 31.700 -0.027 0.000 0.783 298 K N 2.805 123.116 120.400 -0.148 0.000 2.591 298 K HA -0.058 4.254 4.320 -0.013 0.000 0.280 298 K C 1.295 177.638 176.600 -0.428 0.000 0.964 298 K CA 0.700 56.809 56.287 -0.298 0.000 1.014 298 K CB 0.055 32.320 32.500 -0.391 0.000 0.877 298 K HN 0.536 nan 8.250 nan 0.000 0.502 299 I N -2.597 117.667 120.570 -0.510 0.000 4.439 299 I HA 0.132 4.294 4.170 -0.013 0.000 0.331 299 I C 0.385 176.189 176.117 -0.521 0.000 1.345 299 I CA -0.061 60.932 61.300 -0.511 0.000 1.193 299 I CB 0.337 37.993 38.000 -0.573 0.000 1.221 299 I HN 0.361 nan 8.210 nan 0.000 0.429 300 F N 1.106 120.896 119.950 -0.266 0.000 2.557 300 F HA 0.342 4.860 4.527 -0.014 0.000 0.278 300 F C 1.248 177.070 175.800 0.036 0.000 1.051 300 F CA 0.332 58.294 58.000 -0.064 0.000 1.357 300 F CB -0.098 38.863 39.000 -0.064 0.000 1.104 300 F HN 0.076 nan 8.300 nan 0.000 0.654 301 H N -1.536 117.647 119.070 0.188 0.000 3.237 301 H HA -0.132 4.417 4.556 -0.013 0.000 0.231 301 H C 0.682 176.076 175.328 0.110 0.000 1.148 301 H CA 0.374 56.490 56.048 0.113 0.000 1.155 301 H CB -1.892 27.910 29.762 0.067 0.000 1.210 301 H HN 0.230 nan 8.280 nan 0.000 0.317 302 A N 1.818 124.756 122.820 0.196 0.000 2.520 302 A HA 0.290 4.601 4.320 -0.013 0.000 0.245 302 A C 0.816 178.479 177.584 0.132 0.000 1.072 302 A CA 0.247 52.354 52.037 0.117 0.000 0.761 302 A CB 0.423 19.458 19.000 0.058 0.000 1.004 302 A HN 0.320 nan 8.150 nan 0.000 0.499 303 K N 1.202 121.613 120.400 0.019 0.000 2.098 303 K HA 0.165 4.477 4.320 -0.013 0.000 0.244 303 K C 0.150 176.540 176.600 -0.351 0.000 1.014 303 K CA -0.737 55.491 56.287 -0.097 0.000 0.917 303 K CB 0.449 32.880 32.500 -0.115 0.000 1.072 303 K HN 0.736 nan 8.250 nan 0.000 0.477 304 N N 2.328 120.553 118.700 -0.791 0.000 2.405 304 N HA 0.046 4.778 4.740 -0.013 0.000 0.260 304 N C -1.756 173.413 175.510 -0.569 0.000 1.152 304 N CA -1.766 50.728 53.050 -0.926 0.000 0.948 304 N CB 0.752 38.460 38.487 -1.298 0.000 1.111 304 N HN 0.295 nan 8.380 nan 0.000 0.485 305 P HA -0.034 nan 4.420 nan 0.000 0.219 305 P C -0.535 176.372 177.300 -0.654 0.000 1.150 305 P CA 0.945 63.628 63.100 -0.694 0.000 0.814 305 P CB 0.060 31.140 31.700 -1.033 0.000 0.787 306 F N -0.180 119.521 119.950 -0.415 0.000 2.332 306 F HA 0.418 4.937 4.527 -0.014 0.000 0.368 306 F C 1.825 177.247 175.800 -0.631 0.000 1.110 306 F CA -0.591 56.963 58.000 -0.743 0.000 1.087 306 F CB -1.085 36.953 39.000 -1.603 0.000 1.235 306 F HN -0.171 nan 8.300 nan 0.000 0.470 307 N N 3.688 122.271 118.700 -0.194 0.000 2.453 307 N HA -0.144 4.588 4.740 -0.013 0.000 0.183 307 N C 1.391 176.907 175.510 0.009 0.000 1.041 307 N CA 1.244 54.248 53.050 -0.077 0.000 0.900 307 N CB -0.721 37.776 38.487 0.017 0.000 0.961 307 N HN 0.825 nan 8.380 nan 0.000 0.443 308 W N -1.236 120.123 121.300 0.099 0.000 2.800 308 W HA 0.342 4.993 4.660 -0.013 0.000 0.249 308 W C 0.119 176.631 176.519 -0.012 0.000 1.294 308 W CA 0.308 57.685 57.345 0.054 0.000 1.402 308 W CB -0.856 28.655 29.460 0.085 0.000 1.126 308 W HN 0.246 nan 8.180 nan 0.000 0.652 309 M N 0.000 119.325 119.600 -0.458 0.000 2.572 309 M HA 0.000 4.472 4.480 -0.013 0.000 0.227 309 M CA 0.000 55.059 55.300 -0.402 0.000 0.988 309 M CB 0.000 32.495 32.600 -0.176 0.000 1.302 309 M HN 0.000 nan 8.290 nan 0.000 0.411