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 3eau_1_A DATA FIRST_RESID 35 DATA SEQUENCE MLQFYRNLGK SGLRVSCLGL GTWVTFGGQI TDEMAEHLMT LAYDNGINLF DATA SEQUENCE DTAEVYAAGK AEVVLGNIIK KKGWRRSSLV ITTKIFWGGK AETERGLSRK DATA SEQUENCE HIIEGLKASL ERLQLEYVDV VFANRPDPNT PMEETVRAMT HVINQGMAMY DATA SEQUENCE WGTSRWSSME IMEAYSVARQ FNLIPPICEQ AEYHMFQREK VEVQLPELFH DATA SEQUENCE KIGVGAMTWS PLACGIVSGK YDSGIPPYSR ASLKGYQWLK DKILSEEGRR DATA SEQUENCE QQAKLKELQA IAERLGCTLP QLAIAWCLRN EGVSSVLLGA SNAEQLMENI DATA SEQUENCE GAIQVLPKLS SSIVHEIDSI LGNKPYS 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 35 M HA 0.000 nan 4.480 nan 0.000 0.227 35 M C 0.000 176.294 176.300 -0.011 0.000 1.140 35 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 35 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 36 L N 3.275 124.494 121.223 -0.007 0.000 2.367 36 L HA 0.493 4.832 4.340 -0.001 0.000 0.275 36 L C -0.624 176.253 176.870 0.011 0.000 1.129 36 L CA 0.575 55.410 54.840 -0.009 0.000 0.839 36 L CB 0.517 42.574 42.059 -0.003 0.000 1.133 36 L HN 0.586 nan 8.230 nan 0.000 0.453 37 Q N 5.015 124.813 119.800 -0.003 0.000 2.398 37 Q HA 0.091 4.431 4.340 -0.001 0.000 0.251 37 Q C 0.445 176.450 176.000 0.008 0.000 0.999 37 Q CA -0.132 55.688 55.803 0.028 0.000 0.874 37 Q CB 1.093 29.841 28.738 0.018 0.000 1.215 37 Q HN 0.827 nan 8.270 nan 0.000 0.470 38 F N 2.559 122.431 119.950 -0.130 0.000 2.120 38 F HA -0.205 4.321 4.527 -0.002 0.000 0.300 38 F C -0.099 175.459 175.800 -0.403 0.000 1.095 38 F CA 1.439 59.260 58.000 -0.297 0.000 1.249 38 F CB 0.338 39.087 39.000 -0.419 0.000 0.995 38 F HN 0.440 nan 8.300 nan 0.000 0.480 39 Y N 1.676 122.016 120.300 0.066 0.000 2.360 39 Y HA 0.515 5.064 4.550 -0.001 0.000 0.337 39 Y C 0.022 175.892 175.900 -0.050 0.000 1.039 39 Y CA -1.163 56.924 58.100 -0.022 0.000 1.109 39 Y CB 0.919 39.419 38.460 0.068 0.000 1.201 39 Y HN -0.101 nan 8.280 nan 0.000 0.458 40 R N 0.815 121.358 120.500 0.072 0.000 2.734 40 R HA 0.439 4.778 4.340 -0.001 0.000 0.271 40 R C -1.690 174.611 176.300 0.001 0.000 1.021 40 R CA -1.090 55.016 56.100 0.011 0.000 0.893 40 R CB 0.787 31.050 30.300 -0.061 0.000 1.244 40 R HN 0.604 nan 8.270 nan 0.000 0.464 41 N N 0.264 118.960 118.700 -0.006 0.000 2.518 41 N HA 0.143 4.882 4.740 -0.001 0.000 0.266 41 N C -0.541 174.948 175.510 -0.036 0.000 1.196 41 N CA -0.433 52.608 53.050 -0.015 0.000 0.947 41 N CB 0.449 38.939 38.487 0.006 0.000 1.098 41 N HN 0.417 nan 8.380 nan 0.000 0.450 42 L N 2.801 123.985 121.223 -0.065 0.000 2.334 42 L HA 0.386 4.725 4.340 -0.001 0.000 0.286 42 L C 0.974 177.810 176.870 -0.056 0.000 1.108 42 L CA 0.746 55.541 54.840 -0.075 0.000 0.875 42 L CB -1.037 40.955 42.059 -0.112 0.000 1.246 42 L HN 0.798 nan 8.230 nan 0.000 0.439 43 G N 4.605 113.419 108.800 0.024 0.000 2.552 43 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.265 43 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.265 43 G C 0.640 175.648 174.900 0.181 0.000 1.234 43 G CA 0.328 45.527 45.100 0.166 0.000 0.944 43 G HN 0.609 nan 8.290 nan 0.000 0.568 44 K N 0.887 121.292 120.400 0.008 0.000 2.404 44 K HA 0.276 4.595 4.320 -0.001 0.000 0.194 44 K C 1.756 178.322 176.600 -0.057 0.000 1.023 44 K CA 0.696 56.949 56.287 -0.057 0.000 1.094 44 K CB 0.153 32.521 32.500 -0.221 0.000 0.841 44 K HN 0.731 nan 8.250 nan 0.000 0.523 45 S N -0.653 114.993 115.700 -0.090 0.000 2.596 45 S HA 0.089 4.558 4.470 -0.001 0.000 0.260 45 S C 1.289 175.835 174.600 -0.090 0.000 1.336 45 S CA -0.210 57.917 58.200 -0.122 0.000 0.993 45 S CB 1.237 64.251 63.200 -0.309 0.000 0.923 45 S HN 0.223 nan 8.310 nan 0.000 0.567 46 G N -0.583 108.187 108.800 -0.051 0.000 2.985 46 G HA2 0.193 4.152 3.960 -0.001 0.000 0.209 46 G HA3 0.193 4.152 3.960 -0.001 0.000 0.209 46 G C 0.168 175.055 174.900 -0.022 0.000 1.165 46 G CA -0.267 44.832 45.100 -0.002 0.000 0.776 46 G HN 0.622 nan 8.290 nan 0.000 0.541 47 L N 2.079 123.213 121.223 -0.148 0.000 2.418 47 L HA 0.355 4.694 4.340 -0.001 0.000 0.274 47 L C -0.099 176.733 176.870 -0.064 0.000 1.135 47 L CA -0.578 54.185 54.840 -0.128 0.000 0.870 47 L CB 0.318 42.161 42.059 -0.361 0.000 1.154 47 L HN -0.058 nan 8.230 nan 0.000 0.462 48 R N 5.406 125.903 120.500 -0.006 0.000 2.229 48 R HA 0.563 4.903 4.340 -0.001 0.000 0.328 48 R C -0.844 175.490 176.300 0.058 0.000 1.009 48 R CA -0.510 55.601 56.100 0.019 0.000 0.864 48 R CB 1.279 31.582 30.300 0.006 0.000 1.085 48 R HN 0.572 nan 8.270 nan 0.000 0.453 49 V N -0.897 119.058 119.914 0.068 0.000 2.864 49 V HA 0.592 4.711 4.120 -0.001 0.000 0.314 49 V C 0.381 176.512 176.094 0.062 0.000 1.073 49 V CA -1.103 61.241 62.300 0.073 0.000 0.956 49 V CB 1.990 33.809 31.823 -0.007 0.000 1.023 49 V HN 0.769 nan 8.190 nan 0.000 0.435 50 S N 0.970 116.658 115.700 -0.021 0.000 2.585 50 S HA 0.095 4.564 4.470 -0.001 0.000 0.273 50 S C 1.370 175.631 174.600 -0.565 0.000 1.339 50 S CA -0.022 57.873 58.200 -0.509 0.000 1.028 50 S CB 0.664 63.592 63.200 -0.453 0.000 0.906 50 S HN 1.865 nan 8.310 nan 0.000 0.528 51 C N 1.540 120.327 119.300 -0.855 0.000 2.422 51 C HA 0.289 4.749 4.460 -0.001 0.000 0.286 51 C C 0.592 175.355 174.990 -0.378 0.000 1.412 51 C CA -0.488 58.218 59.018 -0.521 0.000 1.786 51 C CB -1.790 25.648 27.740 -0.503 0.000 1.835 51 C HN 0.691 nan 8.230 nan 0.000 0.533 52 L N 0.684 121.648 121.223 -0.431 0.000 2.381 52 L HA 0.742 5.081 4.340 -0.001 0.000 0.268 52 L C 0.432 177.165 176.870 -0.230 0.000 0.997 52 L CA 0.092 54.789 54.840 -0.238 0.000 0.818 52 L CB 1.823 43.787 42.059 -0.158 0.000 1.310 52 L HN 0.331 nan 8.230 nan 0.000 0.416 53 G N 1.516 110.212 108.800 -0.174 0.000 2.714 53 G HA2 0.684 4.644 3.960 -0.001 0.000 0.292 53 G HA3 0.684 4.644 3.960 -0.001 0.000 0.292 53 G C -2.108 172.679 174.900 -0.188 0.000 1.308 53 G CA -0.530 44.423 45.100 -0.244 0.000 0.964 53 G HN 0.322 nan 8.290 nan 0.000 0.484 54 L N 0.844 121.905 121.223 -0.269 0.000 2.349 54 L HA 0.783 5.122 4.340 -0.001 0.000 0.278 54 L C 0.521 177.397 176.870 0.010 0.000 0.996 54 L CA -0.342 54.464 54.840 -0.056 0.000 0.825 54 L CB 1.368 43.477 42.059 0.083 0.000 1.243 54 L HN 0.751 nan 8.230 nan 0.000 0.412 55 G N 1.493 110.318 108.800 0.043 0.000 2.502 55 G HA2 0.471 4.430 3.960 -0.001 0.000 0.305 55 G HA3 0.471 4.430 3.960 -0.001 0.000 0.305 55 G C 0.241 175.106 174.900 -0.059 0.000 1.190 55 G CA 0.237 45.365 45.100 0.047 0.000 0.933 55 G HN 0.741 nan 8.290 nan 0.000 0.503 56 T N -3.696 110.818 114.554 -0.067 0.000 3.091 56 T HA 0.088 4.437 4.350 -0.001 0.000 0.277 56 T C 0.087 174.767 174.700 -0.033 0.000 0.996 56 T CA -0.518 61.441 62.100 -0.235 0.000 0.897 56 T CB -0.101 68.513 68.868 -0.422 0.000 1.109 56 T HN 0.416 nan 8.240 nan 0.000 0.534 57 W N 2.768 123.804 121.300 -0.440 0.000 2.210 57 W HA 0.401 5.061 4.660 -0.002 0.000 0.330 57 W C 0.907 177.246 176.519 -0.300 0.000 1.334 57 W CA -0.052 56.791 57.345 -0.836 0.000 1.227 57 W CB 0.135 29.102 29.460 -0.821 0.000 1.178 57 W HN 0.113 nan 8.180 nan 0.000 0.560 58 V N 2.158 121.794 119.914 -0.464 0.000 0.449 58 V HA -0.514 3.605 4.120 -0.001 0.000 0.092 58 V C 1.966 177.966 176.094 -0.157 0.000 2.531 58 V CA 3.177 65.212 62.300 -0.443 0.000 3.708 58 V CB -2.325 28.996 31.823 -0.837 0.000 0.981 58 V HN 0.845 nan 8.190 nan 0.000 1.031 59 T N -1.876 112.653 114.554 -0.042 0.000 2.684 59 T HA 0.083 4.432 4.350 -0.001 0.000 0.253 59 T C 0.558 175.396 174.700 0.230 0.000 1.057 59 T CA 1.193 63.358 62.100 0.108 0.000 1.162 59 T CB -0.370 68.628 68.868 0.215 0.000 0.868 59 T HN 0.280 nan 8.240 nan 0.000 0.409 60 F N 3.176 123.157 119.950 0.052 0.000 2.602 60 F HA 0.424 4.950 4.527 -0.001 0.000 0.385 60 F C 1.910 177.766 175.800 0.093 0.000 1.063 60 F CA 0.270 58.324 58.000 0.090 0.000 1.233 60 F CB -0.612 38.471 39.000 0.140 0.000 1.067 60 F HN 0.660 nan 8.300 nan 0.000 0.564 61 G N 2.175 111.072 108.800 0.162 0.000 2.166 61 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.260 61 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.260 61 G C 0.746 175.710 174.900 0.107 0.000 0.986 61 G CA 0.486 45.663 45.100 0.129 0.000 0.683 61 G HN 1.249 nan 8.290 nan 0.000 0.527 62 G N -1.434 107.420 108.800 0.090 0.000 2.673 62 G HA2 0.363 4.322 3.960 -0.001 0.000 0.185 62 G HA3 0.363 4.322 3.960 -0.001 0.000 0.185 62 G C 0.965 175.873 174.900 0.014 0.000 1.731 62 G CA 1.145 46.281 45.100 0.060 0.000 0.788 62 G HN 0.509 nan 8.290 nan 0.000 0.793 63 Q N 0.162 119.952 119.800 -0.016 0.000 2.124 63 Q HA 0.007 4.346 4.340 -0.001 0.000 0.202 63 Q C 1.122 177.104 176.000 -0.029 0.000 0.977 63 Q CA 0.996 56.770 55.803 -0.050 0.000 0.850 63 Q CB -0.313 28.362 28.738 -0.105 0.000 0.901 63 Q HN 0.600 nan 8.270 nan 0.000 0.429 64 I N -1.277 119.282 120.570 -0.019 0.000 2.750 64 I HA 0.444 4.614 4.170 -0.001 0.000 0.308 64 I C 0.154 176.240 176.117 -0.052 0.000 1.016 64 I CA -1.002 60.281 61.300 -0.030 0.000 1.098 64 I CB 1.741 39.722 38.000 -0.032 0.000 1.279 64 I HN -0.096 nan 8.210 nan 0.000 0.454 65 T N -0.438 114.085 114.554 -0.052 0.000 2.813 65 T HA 0.138 4.487 4.350 -0.001 0.000 0.297 65 T C 0.541 175.177 174.700 -0.106 0.000 1.036 65 T CA -0.185 61.880 62.100 -0.058 0.000 1.044 65 T CB 0.859 69.703 68.868 -0.041 0.000 0.993 65 T HN 0.664 nan 8.240 nan 0.000 0.535 66 D N 0.594 120.937 120.400 -0.095 0.000 2.219 66 D HA -0.024 4.615 4.640 -0.001 0.000 0.205 66 D C 1.926 178.156 176.300 -0.117 0.000 0.970 66 D CA 1.004 54.928 54.000 -0.127 0.000 0.851 66 D CB -0.128 40.627 40.800 -0.074 0.000 0.943 66 D HN 0.692 nan 8.370 nan 0.000 0.488 67 E N -0.160 119.995 120.200 -0.075 0.000 2.072 67 E HA -0.101 4.248 4.350 -0.001 0.000 0.190 67 E C 1.819 178.400 176.600 -0.031 0.000 0.982 67 E CA 0.518 56.889 56.400 -0.049 0.000 0.803 67 E CB -0.185 29.490 29.700 -0.041 0.000 0.755 67 E HN 0.172 nan 8.360 nan 0.000 0.453 68 M N 0.491 120.064 119.600 -0.045 0.000 2.132 68 M HA 0.014 4.493 4.480 -0.001 0.000 0.263 68 M C 1.975 178.254 176.300 -0.034 0.000 1.065 68 M CA 1.695 56.992 55.300 -0.005 0.000 1.122 68 M CB -0.446 32.145 32.600 -0.015 0.000 1.365 68 M HN 0.084 nan 8.290 nan 0.000 0.411 69 A N -0.361 122.327 122.820 -0.220 0.000 1.908 69 A HA -0.247 4.073 4.320 -0.001 0.000 0.218 69 A C 2.173 179.645 177.584 -0.188 0.000 1.181 69 A CA 2.133 53.862 52.037 -0.513 0.000 0.627 69 A CB -1.077 17.264 19.000 -1.099 0.000 0.818 69 A HN 0.707 nan 8.150 nan 0.000 0.445 70 E N -1.295 118.851 120.200 -0.089 0.000 2.051 70 E HA -0.301 4.048 4.350 -0.001 0.000 0.192 70 E C 1.931 178.613 176.600 0.137 0.000 0.991 70 E CA 1.521 57.936 56.400 0.025 0.000 0.799 70 E CB -0.249 29.447 29.700 -0.007 0.000 0.748 70 E HN 0.793 nan 8.360 nan 0.000 0.449 71 H N 0.410 119.504 119.070 0.040 0.000 2.353 71 H HA -0.064 4.491 4.556 -0.001 0.000 0.300 71 H C 2.059 177.472 175.328 0.141 0.000 1.090 71 H CA 1.804 57.901 56.048 0.082 0.000 1.327 71 H CB -0.220 29.570 29.762 0.048 0.000 1.383 71 H HN 0.138 nan 8.280 nan 0.000 0.508 72 L N -0.602 120.686 121.223 0.108 0.000 2.017 72 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 72 L C 2.743 179.753 176.870 0.233 0.000 1.073 72 L CA 1.740 56.655 54.840 0.125 0.000 0.745 72 L CB -0.452 41.740 42.059 0.222 0.000 0.894 72 L HN 0.386 nan 8.230 nan 0.000 0.432 73 M N -0.592 119.211 119.600 0.338 0.000 2.175 73 M HA -0.180 4.299 4.480 -0.001 0.000 0.264 73 M C 2.172 178.711 176.300 0.399 0.000 1.063 73 M CA 1.740 57.299 55.300 0.431 0.000 1.119 73 M CB -0.088 32.753 32.600 0.403 0.000 1.377 73 M HN 0.152 nan 8.290 nan 0.000 0.415 74 T N 1.312 116.091 114.554 0.375 0.000 2.746 74 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 74 T C 1.715 176.560 174.700 0.243 0.000 1.039 74 T CA 1.408 63.757 62.100 0.416 0.000 1.142 74 T CB -0.359 68.700 68.868 0.318 0.000 0.866 74 T HN 0.381 nan 8.240 nan 0.000 0.444 75 L N 0.673 121.943 121.223 0.078 0.000 2.046 75 L HA -0.119 4.220 4.340 -0.001 0.000 0.208 75 L C 3.045 179.979 176.870 0.107 0.000 1.077 75 L CA 1.268 56.122 54.840 0.024 0.000 0.747 75 L CB -0.689 41.307 42.059 -0.105 0.000 0.896 75 L HN 0.257 nan 8.230 nan 0.000 0.432 76 A N -0.661 122.269 122.820 0.184 0.000 1.858 76 A HA -0.300 4.019 4.320 -0.001 0.000 0.216 76 A C 2.186 179.896 177.584 0.211 0.000 1.190 76 A CA 1.684 53.848 52.037 0.211 0.000 0.617 76 A CB -1.040 18.161 19.000 0.335 0.000 0.827 76 A HN 0.434 nan 8.150 nan 0.000 0.443 77 Y N 1.147 121.518 120.300 0.118 0.000 2.128 77 Y HA -0.248 4.301 4.550 -0.001 0.000 0.284 77 Y C 1.763 177.622 175.900 -0.068 0.000 1.154 77 Y CA 2.242 60.292 58.100 -0.083 0.000 1.149 77 Y CB -0.167 37.892 38.460 -0.668 0.000 0.976 77 Y HN 0.361 nan 8.280 nan 0.000 0.505 78 D N -0.408 120.070 120.400 0.130 0.000 2.310 78 D HA -0.146 4.493 4.640 -0.001 0.000 0.212 78 D C 0.990 177.277 176.300 -0.022 0.000 0.965 78 D CA 0.988 55.032 54.000 0.072 0.000 0.879 78 D CB -0.305 40.578 40.800 0.138 0.000 0.921 78 D HN 0.461 nan 8.370 nan 0.000 0.510 79 N N -0.459 118.228 118.700 -0.021 0.000 2.268 79 N HA 0.108 4.847 4.740 -0.001 0.000 0.204 79 N C 1.100 176.531 175.510 -0.132 0.000 1.124 79 N CA 0.524 53.535 53.050 -0.065 0.000 0.838 79 N CB 1.454 39.935 38.487 -0.010 0.000 0.994 79 N HN 0.198 nan 8.380 nan 0.000 0.489 80 G N 1.005 109.731 108.800 -0.124 0.000 2.194 80 G HA2 -0.243 3.716 3.960 -0.001 0.000 0.236 80 G HA3 -0.243 3.716 3.960 -0.001 0.000 0.236 80 G C 0.183 175.211 174.900 0.213 0.000 0.987 80 G CA -0.422 44.651 45.100 -0.045 0.000 0.635 80 G HN 0.298 nan 8.290 nan 0.000 0.520 81 I N 2.167 122.812 120.570 0.126 0.000 2.533 81 I HA 0.151 4.320 4.170 -0.001 0.000 0.284 81 I C 1.235 177.358 176.117 0.010 0.000 1.109 81 I CA 0.430 61.754 61.300 0.041 0.000 1.412 81 I CB 0.771 38.724 38.000 -0.079 0.000 1.396 81 I HN 0.371 nan 8.210 nan 0.000 0.543 82 N N 6.291 125.003 118.700 0.020 0.000 2.171 82 N HA 0.060 4.800 4.740 -0.001 0.000 0.212 82 N C -0.412 175.140 175.510 0.071 0.000 1.184 82 N CA -0.270 52.874 53.050 0.157 0.000 0.888 82 N CB 0.386 38.983 38.487 0.184 0.000 1.038 82 N HN 0.401 nan 8.380 nan 0.000 0.517 83 L N 0.989 122.033 121.223 -0.298 0.000 2.280 83 L HA 0.605 4.945 4.340 -0.001 0.000 0.287 83 L C -1.708 174.777 176.870 -0.642 0.000 1.023 83 L CA -0.617 54.066 54.840 -0.261 0.000 0.819 83 L CB 0.315 42.279 42.059 -0.158 0.000 1.212 83 L HN -0.050 nan 8.230 nan 0.000 0.420 84 F N 3.255 123.263 119.950 0.097 0.000 2.507 84 F HA 0.418 4.944 4.527 -0.001 0.000 0.328 84 F C -0.217 175.626 175.800 0.073 0.000 1.136 84 F CA -0.827 57.218 58.000 0.074 0.000 0.930 84 F CB 1.746 40.800 39.000 0.090 0.000 1.166 84 F HN 0.442 nan 8.300 nan 0.000 0.436 85 D N 1.402 121.897 120.400 0.159 0.000 2.248 85 D HA 0.650 5.289 4.640 -0.001 0.000 0.246 85 D C -0.470 175.921 176.300 0.151 0.000 1.027 85 D CA 0.083 54.161 54.000 0.131 0.000 0.853 85 D CB 1.893 42.732 40.800 0.065 0.000 1.243 85 D HN 0.571 nan 8.370 nan 0.000 0.462 86 T N 0.977 115.613 114.554 0.137 0.000 2.645 86 T HA 0.834 5.183 4.350 -0.001 0.000 0.300 86 T C -1.898 172.694 174.700 -0.179 0.000 1.210 86 T CA -0.120 62.068 62.100 0.147 0.000 1.034 86 T CB 0.856 69.809 68.868 0.142 0.000 1.537 86 T HN 0.631 nan 8.240 nan 0.000 0.492 87 A N 0.263 122.811 122.820 -0.453 0.000 2.605 87 A HA 0.591 4.910 4.320 -0.001 0.000 0.294 87 A C 0.577 178.010 177.584 -0.253 0.000 1.062 87 A CA 0.261 51.975 52.037 -0.537 0.000 0.682 87 A CB 0.967 19.280 19.000 -1.145 0.000 1.278 87 A HN 0.957 nan 8.150 nan 0.000 0.410 88 E N 0.956 121.119 120.200 -0.061 0.000 2.204 88 E HA -0.145 4.204 4.350 -0.001 0.000 0.195 88 E C 1.174 177.841 176.600 0.111 0.000 0.990 88 E CA 1.686 58.121 56.400 0.059 0.000 0.821 88 E CB -0.079 29.689 29.700 0.113 0.000 0.750 88 E HN 0.502 nan 8.360 nan 0.000 0.477 89 V N 0.547 120.526 119.914 0.108 0.000 2.871 89 V HA -0.075 4.045 4.120 -0.001 0.000 0.256 89 V C 0.054 176.318 176.094 0.284 0.000 1.082 89 V CA 0.360 62.783 62.300 0.205 0.000 1.105 89 V CB -0.533 31.453 31.823 0.272 0.000 0.713 89 V HN 0.197 nan 8.190 nan 0.000 0.473 90 Y N 0.844 121.256 120.300 0.187 0.000 2.745 90 Y HA 0.365 4.914 4.550 -0.001 0.000 0.335 90 Y C 1.219 177.238 175.900 0.198 0.000 1.212 90 Y CA -0.344 57.892 58.100 0.228 0.000 1.535 90 Y CB -0.896 37.712 38.460 0.245 0.000 1.220 90 Y HN 0.376 nan 8.280 nan 0.000 0.531 91 A N 3.187 126.216 122.820 0.348 0.000 2.783 91 A HA -0.029 4.290 4.320 -0.001 0.000 0.292 91 A C 1.338 179.038 177.584 0.193 0.000 1.495 91 A CA 1.146 53.323 52.037 0.234 0.000 0.787 91 A CB -1.964 17.169 19.000 0.222 0.000 1.017 91 A HN 2.187 nan 8.150 nan 0.000 0.516 92 A N -2.274 120.659 122.820 0.189 0.000 2.745 92 A HA 0.331 4.650 4.320 -0.001 0.000 0.296 92 A C 1.652 179.322 177.584 0.145 0.000 1.500 92 A CA 1.630 53.758 52.037 0.151 0.000 0.766 92 A CB -1.931 17.139 19.000 0.117 0.000 1.030 92 A HN 3.135 nan 8.150 nan 0.000 0.489 93 G N -1.765 107.135 108.800 0.167 0.000 2.234 93 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.235 93 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.235 93 G C 0.875 175.866 174.900 0.152 0.000 0.997 93 G CA 1.078 46.265 45.100 0.145 0.000 0.623 93 G HN 0.962 nan 8.290 nan 0.000 0.514 94 K N 0.664 121.161 120.400 0.162 0.000 2.148 94 K HA 0.248 4.567 4.320 -0.001 0.000 0.204 94 K C 2.927 179.650 176.600 0.205 0.000 1.050 94 K CA 1.274 57.655 56.287 0.156 0.000 0.942 94 K CB -0.202 32.380 32.500 0.137 0.000 0.724 94 K HN 0.542 nan 8.250 nan 0.000 0.446 95 A N 1.839 124.820 122.820 0.268 0.000 1.902 95 A HA -0.218 4.102 4.320 -0.001 0.000 0.217 95 A C 1.892 179.657 177.584 0.302 0.000 1.181 95 A CA 1.513 53.762 52.037 0.353 0.000 0.623 95 A CB -0.352 18.905 19.000 0.429 0.000 0.818 95 A HN 0.296 nan 8.150 nan 0.000 0.443 96 E N -0.385 119.948 120.200 0.222 0.000 2.110 96 E HA -0.113 4.236 4.350 -0.001 0.000 0.193 96 E C 1.974 178.665 176.600 0.151 0.000 0.988 96 E CA 1.215 57.716 56.400 0.167 0.000 0.804 96 E CB -0.272 29.501 29.700 0.122 0.000 0.745 96 E HN 0.408 nan 8.360 nan 0.000 0.458 97 V N 0.928 120.926 119.914 0.141 0.000 2.343 97 V HA -0.235 3.884 4.120 -0.001 0.000 0.247 97 V C 2.324 178.488 176.094 0.116 0.000 1.051 97 V CA 1.345 63.710 62.300 0.107 0.000 1.036 97 V CB -0.377 31.500 31.823 0.090 0.000 0.654 97 V HN 0.135 nan 8.190 nan 0.000 0.451 98 V N -0.334 119.678 119.914 0.163 0.000 2.307 98 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 98 V C 2.371 178.598 176.094 0.221 0.000 1.045 98 V CA 2.019 64.415 62.300 0.159 0.000 1.024 98 V CB -0.593 31.330 31.823 0.167 0.000 0.651 98 V HN 0.510 nan 8.190 nan 0.000 0.449 99 L N 1.442 122.873 121.223 0.346 0.000 2.042 99 L HA -0.063 4.277 4.340 -0.001 0.000 0.210 99 L C 2.328 179.289 176.870 0.151 0.000 1.076 99 L CA 2.517 57.547 54.840 0.316 0.000 0.749 99 L CB -1.317 40.883 42.059 0.234 0.000 0.893 99 L HN 0.275 nan 8.230 nan 0.000 0.432 100 G N -0.951 107.916 108.800 0.111 0.000 2.422 100 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.218 100 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.218 100 G C 1.427 176.337 174.900 0.016 0.000 1.146 100 G CA 0.765 45.896 45.100 0.052 0.000 0.769 100 G HN 0.457 nan 8.290 nan 0.000 0.547 101 N N 0.722 119.436 118.700 0.023 0.000 2.166 101 N HA -0.042 4.697 4.740 -0.001 0.000 0.186 101 N C 2.213 177.686 175.510 -0.062 0.000 1.019 101 N CA 0.751 53.791 53.050 -0.017 0.000 0.856 101 N CB -0.238 38.245 38.487 -0.007 0.000 0.993 101 N HN 0.367 nan 8.380 nan 0.000 0.426 102 I N 0.883 121.427 120.570 -0.044 0.000 2.179 102 I HA -0.206 3.963 4.170 -0.001 0.000 0.242 102 I C 2.031 177.997 176.117 -0.253 0.000 1.088 102 I CA 0.844 62.073 61.300 -0.118 0.000 1.357 102 I CB -0.219 37.777 38.000 -0.008 0.000 1.051 102 I HN 0.028 nan 8.210 nan 0.000 0.409 103 I N 0.771 121.260 120.570 -0.135 0.000 2.163 103 I HA -0.345 3.824 4.170 -0.001 0.000 0.243 103 I C 2.663 178.650 176.117 -0.218 0.000 1.085 103 I CA 1.586 62.799 61.300 -0.144 0.000 1.347 103 I CB -0.391 37.608 38.000 -0.003 0.000 1.044 103 I HN 0.219 nan 8.210 nan 0.000 0.408 104 K N 1.320 121.631 120.400 -0.150 0.000 2.057 104 K HA -0.234 4.085 4.320 -0.001 0.000 0.206 104 K C 2.254 178.741 176.600 -0.188 0.000 1.050 104 K CA 1.467 57.673 56.287 -0.135 0.000 0.935 104 K CB -0.016 32.434 32.500 -0.083 0.000 0.715 104 K HN 0.111 nan 8.250 nan 0.000 0.439 105 K N 0.440 120.711 120.400 -0.215 0.000 2.057 105 K HA -0.117 4.202 4.320 -0.001 0.000 0.206 105 K C 1.743 178.141 176.600 -0.337 0.000 1.050 105 K CA 1.245 57.396 56.287 -0.226 0.000 0.935 105 K CB 0.158 32.543 32.500 -0.191 0.000 0.715 105 K HN -0.049 nan 8.250 nan 0.000 0.439 106 K N -0.502 119.553 120.400 -0.575 0.000 2.288 106 K HA -0.005 4.314 4.320 -0.001 0.000 0.201 106 K C 1.207 177.363 176.600 -0.740 0.000 1.048 106 K CA 1.065 56.822 56.287 -0.884 0.000 0.956 106 K CB -0.204 31.132 32.500 -1.940 0.000 0.746 106 K HN 0.513 nan 8.250 nan 0.000 0.461 107 G N 1.367 109.859 108.800 -0.513 0.000 2.179 107 G HA2 -0.190 3.770 3.960 -0.001 0.000 0.257 107 G HA3 -0.190 3.770 3.960 -0.001 0.000 0.257 107 G C -0.210 174.605 174.900 -0.140 0.000 1.010 107 G CA 0.033 44.977 45.100 -0.261 0.000 0.736 107 G HN 0.114 nan 8.290 nan 0.000 0.513 108 W N 0.640 121.848 121.300 -0.154 0.000 2.170 108 W HA 0.365 5.024 4.660 -0.001 0.000 0.342 108 W C 1.175 177.664 176.519 -0.050 0.000 1.294 108 W CA -0.693 56.553 57.345 -0.165 0.000 1.246 108 W CB 0.242 29.445 29.460 -0.428 0.000 1.156 108 W HN 0.166 nan 8.180 nan 0.000 0.572 109 R N 1.978 122.636 120.500 0.263 0.000 2.522 109 R HA -0.031 4.309 4.340 -0.001 0.000 0.284 109 R C 1.514 177.924 176.300 0.183 0.000 1.032 109 R CA -0.304 55.904 56.100 0.182 0.000 1.049 109 R CB 0.435 30.836 30.300 0.168 0.000 0.956 109 R HN 0.271 nan 8.270 nan 0.000 0.422 110 R N 2.252 122.832 120.500 0.132 0.000 2.105 110 R HA -0.150 4.189 4.340 -0.001 0.000 0.239 110 R C 1.738 178.135 176.300 0.162 0.000 1.135 110 R CA 2.290 58.459 56.100 0.115 0.000 0.967 110 R CB -0.303 30.027 30.300 0.050 0.000 0.861 110 R HN 0.741 nan 8.270 nan 0.000 0.442 111 S N -1.038 114.760 115.700 0.164 0.000 2.547 111 S HA -0.090 4.379 4.470 -0.001 0.000 0.235 111 S C 1.567 176.259 174.600 0.153 0.000 0.980 111 S CA 0.789 59.087 58.200 0.162 0.000 0.941 111 S CB -0.275 63.002 63.200 0.129 0.000 0.763 111 S HN 0.440 nan 8.310 nan 0.000 0.532 112 S N 0.149 115.956 115.700 0.179 0.000 2.540 112 S HA 0.433 4.903 4.470 -0.001 0.000 0.218 112 S C 0.202 174.940 174.600 0.231 0.000 0.977 112 S CA -0.716 57.592 58.200 0.180 0.000 0.918 112 S CB -0.368 62.970 63.200 0.230 0.000 0.806 112 S HN 0.448 nan 8.310 nan 0.000 0.496 113 L N 1.389 122.761 121.223 0.248 0.000 2.342 113 L HA 0.672 5.012 4.340 -0.001 0.000 0.271 113 L C -1.048 175.982 176.870 0.266 0.000 1.008 113 L CA -1.075 53.943 54.840 0.296 0.000 0.818 113 L CB 2.253 44.480 42.059 0.281 0.000 1.296 113 L HN -0.072 nan 8.230 nan 0.000 0.427 114 V N 4.030 124.122 119.914 0.297 0.000 2.325 114 V HA 0.389 4.508 4.120 -0.001 0.000 0.280 114 V C -0.250 176.018 176.094 0.291 0.000 1.016 114 V CA -0.383 62.068 62.300 0.252 0.000 0.818 114 V CB 1.404 33.339 31.823 0.186 0.000 1.019 114 V HN 0.387 nan 8.190 nan 0.000 0.434 115 I N 4.661 125.391 120.570 0.267 0.000 2.377 115 I HA 0.574 4.743 4.170 -0.001 0.000 0.293 115 I C 0.469 176.731 176.117 0.241 0.000 0.987 115 I CA -0.054 61.401 61.300 0.258 0.000 1.185 115 I CB 1.893 40.008 38.000 0.190 0.000 1.341 115 I HN 0.691 nan 8.210 nan 0.000 0.455 116 T N 1.416 116.120 114.554 0.250 0.000 2.876 116 T HA 0.698 5.047 4.350 -0.001 0.000 0.289 116 T C -0.346 174.498 174.700 0.240 0.000 1.014 116 T CA -0.692 61.584 62.100 0.294 0.000 0.986 116 T CB 2.489 71.617 68.868 0.433 0.000 1.021 116 T HN 0.590 nan 8.240 nan 0.000 0.458 117 T N 1.015 115.719 114.554 0.250 0.000 2.896 117 T HA 0.598 4.947 4.350 -0.001 0.000 0.297 117 T C -1.526 173.291 174.700 0.196 0.000 1.108 117 T CA -0.842 61.349 62.100 0.152 0.000 1.004 117 T CB 1.383 70.310 68.868 0.098 0.000 1.159 117 T HN 0.748 nan 8.240 nan 0.000 0.499 118 K N 2.880 123.325 120.400 0.075 0.000 2.270 118 K HA 0.651 4.970 4.320 -0.001 0.000 0.255 118 K C -0.873 175.782 176.600 0.092 0.000 0.936 118 K CA -1.011 55.343 56.287 0.111 0.000 0.809 118 K CB 1.606 34.107 32.500 0.001 0.000 1.131 118 K HN 0.354 nan 8.250 nan 0.000 0.427 119 I N 3.102 123.758 120.570 0.143 0.000 2.474 119 I HA 0.376 4.545 4.170 -0.001 0.000 0.294 119 I C -0.112 176.130 176.117 0.209 0.000 1.005 119 I CA -0.218 61.158 61.300 0.128 0.000 1.113 119 I CB 1.301 39.312 38.000 0.019 0.000 1.289 119 I HN 0.860 nan 8.210 nan 0.000 0.436 120 F N 4.710 124.679 119.950 0.031 0.000 1.672 120 F HA 0.085 4.611 4.527 -0.001 0.000 0.328 120 F C -1.066 174.542 175.800 -0.320 0.000 1.159 120 F CA -0.131 57.719 58.000 -0.251 0.000 1.244 120 F CB 0.228 38.760 39.000 -0.780 0.000 1.831 120 F HN 0.295 nan 8.300 nan 0.000 0.230 121 W N 2.554 124.057 121.300 0.338 0.000 2.298 121 W HA 0.591 5.251 4.660 -0.001 0.000 0.327 121 W C 0.831 177.422 176.519 0.120 0.000 0.988 121 W CA -0.173 57.274 57.345 0.170 0.000 1.448 121 W CB 0.789 30.357 29.460 0.180 0.000 1.243 121 W HN 0.353 nan 8.180 nan 0.000 0.388 122 G N 1.050 109.955 108.800 0.175 0.000 3.519 122 G HA2 0.445 4.405 3.960 -0.001 0.000 0.269 122 G HA3 0.445 4.405 3.960 -0.001 0.000 0.269 122 G C 0.275 175.255 174.900 0.132 0.000 1.028 122 G CA 0.136 45.375 45.100 0.231 0.000 0.809 122 G HN 0.590 nan 8.290 nan 0.000 0.521 123 G N -0.445 108.407 108.800 0.085 0.000 2.321 123 G HA2 0.209 4.168 3.960 -0.001 0.000 0.298 123 G HA3 0.209 4.168 3.960 -0.001 0.000 0.298 123 G C 0.038 174.965 174.900 0.046 0.000 1.385 123 G CA -0.636 44.502 45.100 0.063 0.000 0.856 123 G HN -0.005 nan 8.290 nan 0.000 0.584 124 K N -0.230 120.194 120.400 0.041 0.000 2.305 124 K HA 0.348 4.667 4.320 -0.001 0.000 0.199 124 K C 1.463 178.072 176.600 0.015 0.000 1.047 124 K CA 0.798 57.106 56.287 0.035 0.000 0.976 124 K CB 0.255 32.775 32.500 0.034 0.000 0.765 124 K HN 0.698 nan 8.250 nan 0.000 0.474 125 A N 1.522 124.343 122.820 0.002 0.000 2.386 125 A HA -0.009 4.310 4.320 -0.001 0.000 0.248 125 A C 1.088 178.652 177.584 -0.034 0.000 1.082 125 A CA -0.166 51.865 52.037 -0.011 0.000 0.789 125 A CB 0.596 19.590 19.000 -0.009 0.000 1.025 125 A HN 0.176 nan 8.150 nan 0.000 0.490 126 E N 0.739 120.921 120.200 -0.031 0.000 2.097 126 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 126 E C 1.759 178.309 176.600 -0.083 0.000 1.000 126 E CA 2.666 59.039 56.400 -0.045 0.000 0.804 126 E CB -0.338 29.343 29.700 -0.033 0.000 0.740 126 E HN 0.798 nan 8.360 nan 0.000 0.454 127 T N -2.266 112.243 114.554 -0.075 0.000 3.148 127 T HA 0.098 4.447 4.350 -0.001 0.000 0.253 127 T C 0.863 175.481 174.700 -0.137 0.000 1.134 127 T CA 0.394 62.440 62.100 -0.090 0.000 1.051 127 T CB -0.074 68.766 68.868 -0.046 0.000 0.959 127 T HN 0.184 nan 8.240 nan 0.000 0.525 128 E N 1.168 121.257 120.200 -0.185 0.000 2.444 128 E HA 0.142 4.491 4.350 -0.001 0.000 0.191 128 E C 0.677 176.819 176.600 -0.763 0.000 1.041 128 E CA -0.308 55.911 56.400 -0.300 0.000 0.883 128 E CB 0.302 29.941 29.700 -0.100 0.000 1.024 128 E HN 0.667 nan 8.360 nan 0.000 0.470 129 R N -0.730 119.357 120.500 -0.687 0.000 2.807 129 R HA 0.730 5.069 4.340 -0.001 0.000 0.276 129 R C 0.082 175.887 176.300 -0.826 0.000 0.979 129 R CA -0.281 55.341 56.100 -0.797 0.000 0.928 129 R CB 1.627 31.680 30.300 -0.412 0.000 1.191 129 R HN 0.005 nan 8.270 nan 0.000 0.471 130 G N 0.552 108.571 108.800 -1.301 0.000 2.483 130 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.521 130 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.521 130 G C -0.487 174.022 174.900 -0.653 0.000 1.278 130 G CA -0.387 43.975 45.100 -1.230 0.000 0.965 130 G HN 0.509 nan 8.290 nan 0.000 0.504 131 L N 1.332 122.350 121.223 -0.342 0.000 3.110 131 L HA 0.342 4.682 4.340 -0.001 0.000 0.266 131 L C 1.505 178.327 176.870 -0.081 0.000 1.257 131 L CA 0.280 55.058 54.840 -0.103 0.000 1.038 131 L CB 0.118 42.212 42.059 0.059 0.000 1.395 131 L HN 0.753 nan 8.230 nan 0.000 0.566 132 S N -0.904 114.737 115.700 -0.098 0.000 2.593 132 S HA 0.135 4.604 4.470 -0.001 0.000 0.269 132 S C 1.223 175.778 174.600 -0.076 0.000 1.334 132 S CA -0.489 57.663 58.200 -0.080 0.000 1.015 132 S CB 1.566 64.720 63.200 -0.076 0.000 0.912 132 S HN 0.401 nan 8.310 nan 0.000 0.541 133 R N 1.140 121.587 120.500 -0.088 0.000 2.091 133 R HA -0.148 4.191 4.340 -0.001 0.000 0.238 133 R C 2.282 178.531 176.300 -0.085 0.000 1.136 133 R CA 1.790 57.829 56.100 -0.102 0.000 0.959 133 R CB -0.418 29.807 30.300 -0.125 0.000 0.856 133 R HN 0.865 nan 8.270 nan 0.000 0.437 134 K N -0.660 119.702 120.400 -0.064 0.000 2.009 134 K HA -0.265 4.054 4.320 -0.001 0.000 0.210 134 K C 2.094 178.686 176.600 -0.015 0.000 1.049 134 K CA 2.144 58.407 56.287 -0.039 0.000 0.929 134 K CB -0.319 32.165 32.500 -0.027 0.000 0.714 134 K HN 0.274 nan 8.250 nan 0.000 0.440 135 H N 0.316 119.326 119.070 -0.101 0.000 2.428 135 H HA 0.080 4.635 4.556 -0.001 0.000 0.296 135 H C 1.800 177.076 175.328 -0.086 0.000 1.062 135 H CA 1.399 57.384 56.048 -0.104 0.000 1.350 135 H CB 0.017 29.681 29.762 -0.164 0.000 1.403 135 H HN 0.211 nan 8.280 nan 0.000 0.533 136 I N -0.283 120.156 120.570 -0.217 0.000 2.226 136 I HA -0.249 3.920 4.170 -0.001 0.000 0.245 136 I C 2.015 178.021 176.117 -0.186 0.000 1.100 136 I CA 1.268 62.434 61.300 -0.224 0.000 1.374 136 I CB -0.165 37.753 38.000 -0.137 0.000 1.057 136 I HN 0.273 nan 8.210 nan 0.000 0.413 137 I N 0.407 120.906 120.570 -0.118 0.000 2.233 137 I HA -0.240 3.929 4.170 -0.001 0.000 0.243 137 I C 2.418 178.489 176.117 -0.077 0.000 1.093 137 I CA 1.413 62.678 61.300 -0.058 0.000 1.380 137 I CB -0.380 37.615 38.000 -0.008 0.000 1.067 137 I HN 0.202 nan 8.210 nan 0.000 0.413 138 E N 0.885 121.030 120.200 -0.092 0.000 2.077 138 E HA -0.150 4.199 4.350 -0.001 0.000 0.193 138 E C 2.288 178.824 176.600 -0.107 0.000 0.989 138 E CA 1.199 57.562 56.400 -0.061 0.000 0.800 138 E CB -0.320 29.379 29.700 -0.002 0.000 0.746 138 E HN 0.585 nan 8.360 nan 0.000 0.452 139 G N 1.502 110.118 108.800 -0.307 0.000 2.421 139 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.216 139 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.216 139 G C 1.550 176.360 174.900 -0.151 0.000 1.171 139 G CA 0.503 45.396 45.100 -0.345 0.000 0.775 139 G HN 0.137 nan 8.290 nan 0.000 0.543 140 L N 0.829 121.968 121.223 -0.140 0.000 2.093 140 L HA 0.118 4.458 4.340 -0.001 0.000 0.208 140 L C 2.622 179.478 176.870 -0.022 0.000 1.085 140 L CA 2.281 57.088 54.840 -0.055 0.000 0.755 140 L CB -0.539 41.494 42.059 -0.043 0.000 0.904 140 L HN 0.266 nan 8.230 nan 0.000 0.435 141 K N -0.651 119.732 120.400 -0.027 0.000 2.057 141 K HA -0.174 4.145 4.320 -0.001 0.000 0.207 141 K C 1.953 178.557 176.600 0.006 0.000 1.049 141 K CA 1.423 57.707 56.287 -0.005 0.000 0.931 141 K CB -0.210 32.287 32.500 -0.004 0.000 0.714 141 K HN 0.428 nan 8.250 nan 0.000 0.440 142 A N 0.394 123.217 122.820 0.005 0.000 1.930 142 A HA -0.094 4.225 4.320 -0.001 0.000 0.217 142 A C 2.169 179.772 177.584 0.032 0.000 1.175 142 A CA 1.829 53.880 52.037 0.024 0.000 0.627 142 A CB -0.517 18.505 19.000 0.036 0.000 0.815 142 A HN 0.347 nan 8.150 nan 0.000 0.443 143 S N -0.141 115.575 115.700 0.027 0.000 2.368 143 S HA -0.077 4.392 4.470 -0.001 0.000 0.225 143 S C 1.820 176.443 174.600 0.038 0.000 1.030 143 S CA 1.393 59.616 58.200 0.040 0.000 0.999 143 S CB -0.428 62.793 63.200 0.036 0.000 0.844 143 S HN 0.521 nan 8.310 nan 0.000 0.459 144 L N 1.125 122.365 121.223 0.029 0.000 2.083 144 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 144 L C 2.653 179.535 176.870 0.019 0.000 1.083 144 L CA 1.352 56.206 54.840 0.023 0.000 0.752 144 L CB -0.483 41.590 42.059 0.023 0.000 0.899 144 L HN 0.398 nan 8.230 nan 0.000 0.433 145 E N 0.439 120.652 120.200 0.022 0.000 2.077 145 E HA -0.223 4.126 4.350 -0.001 0.000 0.193 145 E C 2.373 178.989 176.600 0.027 0.000 0.989 145 E CA 1.059 57.472 56.400 0.022 0.000 0.800 145 E CB 0.119 29.833 29.700 0.023 0.000 0.746 145 E HN 0.358 nan 8.360 nan 0.000 0.452 146 R N -0.042 120.481 120.500 0.038 0.000 2.092 146 R HA -0.067 4.273 4.340 -0.001 0.000 0.231 146 R C 2.485 178.814 176.300 0.048 0.000 1.119 146 R CA 1.069 57.198 56.100 0.048 0.000 0.970 146 R CB -0.209 30.130 30.300 0.065 0.000 0.864 146 R HN 0.273 nan 8.270 nan 0.000 0.440 147 L N 0.622 121.872 121.223 0.045 0.000 2.376 147 L HA -0.063 4.276 4.340 -0.001 0.000 0.219 147 L C 0.505 177.385 176.870 0.016 0.000 1.133 147 L CA 0.584 55.448 54.840 0.041 0.000 0.816 147 L CB -0.171 41.912 42.059 0.040 0.000 0.933 147 L HN 0.278 nan 8.230 nan 0.000 0.449 148 Q N 0.004 119.809 119.800 0.009 0.000 2.487 148 Q HA -0.188 4.152 4.340 -0.001 0.000 0.279 148 Q C -0.700 175.284 176.000 -0.028 0.000 1.228 148 Q CA 0.439 56.238 55.803 -0.006 0.000 0.873 148 Q CB -1.628 27.106 28.738 -0.007 0.000 1.260 148 Q HN 0.442 nan 8.270 nan 0.000 0.471 149 L N -0.843 120.357 121.223 -0.038 0.000 2.341 149 L HA 0.328 4.667 4.340 -0.001 0.000 0.267 149 L C 1.423 178.245 176.870 -0.081 0.000 1.009 149 L CA -0.519 54.263 54.840 -0.096 0.000 0.819 149 L CB 1.457 43.440 42.059 -0.127 0.000 1.323 149 L HN 0.108 nan 8.230 nan 0.000 0.425 150 E N 1.283 121.407 120.200 -0.127 0.000 2.230 150 E HA -0.053 4.297 4.350 -0.001 0.000 0.192 150 E C -0.983 175.685 176.600 0.114 0.000 0.987 150 E CA 0.697 57.104 56.400 0.011 0.000 0.841 150 E CB 0.451 30.212 29.700 0.102 0.000 0.783 150 E HN 0.519 nan 8.360 nan 0.000 0.481 151 Y N -2.610 117.703 120.300 0.023 0.000 2.677 151 Y HA 0.450 5.000 4.550 -0.001 0.000 0.334 151 Y C -0.937 174.992 175.900 0.049 0.000 1.196 151 Y CA -1.664 56.449 58.100 0.022 0.000 1.059 151 Y CB 0.724 39.187 38.460 0.004 0.000 1.315 151 Y HN -0.203 nan 8.280 nan 0.000 0.455 152 V N -1.462 118.600 119.914 0.247 0.000 2.850 152 V HA 0.499 4.618 4.120 -0.001 0.000 0.315 152 V C 0.027 176.314 176.094 0.321 0.000 1.064 152 V CA -0.502 61.923 62.300 0.208 0.000 0.979 152 V CB 2.012 33.932 31.823 0.161 0.000 1.039 152 V HN 0.991 nan 8.190 nan 0.000 0.452 153 D N 0.697 121.277 120.400 0.300 0.000 2.162 153 D HA 0.063 4.703 4.640 -0.001 0.000 0.203 153 D C 0.273 176.749 176.300 0.293 0.000 0.967 153 D CA 1.559 55.752 54.000 0.322 0.000 0.840 153 D CB 0.732 41.719 40.800 0.311 0.000 0.972 153 D HN 0.444 nan 8.370 nan 0.000 0.482 154 V N 1.360 121.401 119.914 0.212 0.000 2.623 154 V HA 0.257 4.376 4.120 -0.001 0.000 0.304 154 V C -0.384 175.739 176.094 0.047 0.000 1.054 154 V CA -0.907 61.434 62.300 0.069 0.000 0.882 154 V CB 2.784 34.543 31.823 -0.106 0.000 1.002 154 V HN -0.184 nan 8.190 nan 0.000 0.424 155 V N 5.736 125.648 119.914 -0.004 0.000 2.398 155 V HA 0.698 4.817 4.120 -0.001 0.000 0.286 155 V C -1.119 174.977 176.094 0.004 0.000 1.026 155 V CA -0.178 62.167 62.300 0.076 0.000 0.868 155 V CB 1.267 33.138 31.823 0.080 0.000 0.982 155 V HN 0.647 nan 8.190 nan 0.000 0.443 156 F N 4.542 124.562 119.950 0.117 0.000 2.507 156 F HA 0.777 5.303 4.527 -0.001 0.000 0.327 156 F C 0.674 176.545 175.800 0.118 0.000 1.068 156 F CA -0.421 57.643 58.000 0.106 0.000 0.965 156 F CB 1.880 40.905 39.000 0.042 0.000 1.192 156 F HN 0.633 nan 8.300 nan 0.000 0.476 157 A N 2.036 125.065 122.820 0.349 0.000 2.309 157 A HA 0.211 4.530 4.320 -0.001 0.000 0.290 157 A C 1.037 178.816 177.584 0.325 0.000 1.206 157 A CA -0.438 51.816 52.037 0.361 0.000 0.850 157 A CB 0.072 19.387 19.000 0.524 0.000 1.118 157 A HN 0.812 nan 8.150 nan 0.000 0.523 158 N N 1.365 120.218 118.700 0.255 0.000 2.381 158 N HA -0.079 4.661 4.740 -0.001 0.000 0.182 158 N C 0.513 176.060 175.510 0.062 0.000 1.025 158 N CA 1.191 54.315 53.050 0.123 0.000 0.888 158 N CB -0.111 38.444 38.487 0.115 0.000 0.965 158 N HN 0.891 nan 8.380 nan 0.000 0.438 159 R N -2.207 118.327 120.500 0.058 0.000 2.752 159 R HA 0.466 4.806 4.340 -0.001 0.000 0.277 159 R C -3.185 173.209 176.300 0.156 0.000 1.024 159 R CA -1.271 54.842 56.100 0.023 0.000 0.866 159 R CB 0.462 30.517 30.300 -0.409 0.000 1.278 159 R HN -0.241 nan 8.270 nan 0.000 0.473 160 P HA 0.145 nan 4.420 nan 0.000 0.274 160 P C -1.239 176.030 177.300 -0.052 0.000 1.231 160 P CA -0.086 62.813 63.100 -0.336 0.000 0.790 160 P CB 0.553 31.942 31.700 -0.518 0.000 0.951 161 D N 2.246 122.655 120.400 0.016 0.000 2.441 161 D HA 0.180 4.819 4.640 -0.001 0.000 0.231 161 D C -1.557 174.740 176.300 -0.005 0.000 1.073 161 D CA -2.361 51.728 54.000 0.150 0.000 0.850 161 D CB 0.868 41.745 40.800 0.129 0.000 1.062 161 D HN 0.176 nan 8.370 nan 0.000 0.524 162 P HA 0.025 nan 4.420 nan 0.000 0.237 162 P C 0.032 177.319 177.300 -0.021 0.000 1.178 162 P CA 0.456 63.541 63.100 -0.026 0.000 0.766 162 P CB 0.389 32.082 31.700 -0.012 0.000 0.876 163 N N -1.080 117.611 118.700 -0.015 0.000 2.205 163 N HA 0.077 4.816 4.740 -0.001 0.000 0.201 163 N C -0.441 175.044 175.510 -0.042 0.000 1.128 163 N CA 0.046 53.079 53.050 -0.028 0.000 0.867 163 N CB 0.524 38.993 38.487 -0.029 0.000 0.996 163 N HN -0.029 nan 8.380 nan 0.000 0.503 164 T N 1.748 116.275 114.554 -0.045 0.000 2.841 164 T HA 0.350 4.700 4.350 -0.001 0.000 0.285 164 T C -2.620 172.054 174.700 -0.042 0.000 0.991 164 T CA -1.264 60.807 62.100 -0.049 0.000 0.966 164 T CB 2.291 71.125 68.868 -0.057 0.000 0.962 164 T HN -0.163 nan 8.240 nan 0.000 0.438 165 P HA 0.187 nan 4.420 nan 0.000 0.269 165 P C 0.983 178.275 177.300 -0.012 0.000 1.209 165 P CA -0.538 62.546 63.100 -0.026 0.000 0.776 165 P CB 0.504 32.187 31.700 -0.028 0.000 0.876 166 M N 2.264 121.873 119.600 0.015 0.000 2.108 166 M HA -0.204 4.276 4.480 -0.001 0.000 0.261 166 M C 1.817 178.157 176.300 0.065 0.000 1.066 166 M CA 1.861 57.202 55.300 0.068 0.000 1.107 166 M CB -0.911 31.758 32.600 0.115 0.000 1.356 166 M HN 0.519 nan 8.290 nan 0.000 0.406 167 E N -0.464 119.758 120.200 0.037 0.000 2.097 167 E HA -0.305 4.044 4.350 -0.001 0.000 0.196 167 E C 1.976 178.524 176.600 -0.087 0.000 1.000 167 E CA 1.827 58.212 56.400 -0.025 0.000 0.804 167 E CB -0.279 29.344 29.700 -0.128 0.000 0.740 167 E HN 0.754 nan 8.360 nan 0.000 0.454 168 E N -0.607 119.541 120.200 -0.086 0.000 2.051 168 E HA -0.176 4.174 4.350 -0.001 0.000 0.192 168 E C 1.934 178.471 176.600 -0.104 0.000 0.991 168 E CA 1.859 58.196 56.400 -0.105 0.000 0.799 168 E CB -0.005 29.640 29.700 -0.090 0.000 0.748 168 E HN 0.215 nan 8.360 nan 0.000 0.449 169 T N 0.378 114.890 114.554 -0.071 0.000 2.708 169 T HA -0.128 4.221 4.350 -0.001 0.000 0.266 169 T C 1.916 176.483 174.700 -0.222 0.000 1.037 169 T CA 1.398 63.442 62.100 -0.093 0.000 1.146 169 T CB -0.181 68.706 68.868 0.032 0.000 0.865 169 T HN 0.037 nan 8.240 nan 0.000 0.435 170 V N 1.320 121.143 119.914 -0.152 0.000 2.427 170 V HA -0.131 3.988 4.120 -0.001 0.000 0.248 170 V C 2.581 178.545 176.094 -0.217 0.000 1.051 170 V CA 1.501 63.664 62.300 -0.228 0.000 1.048 170 V CB -0.584 31.276 31.823 0.061 0.000 0.666 170 V HN 0.370 nan 8.190 nan 0.000 0.456 171 R N 0.085 120.498 120.500 -0.145 0.000 2.092 171 R HA -0.080 4.260 4.340 -0.001 0.000 0.231 171 R C 2.437 178.659 176.300 -0.130 0.000 1.119 171 R CA 1.405 57.430 56.100 -0.125 0.000 0.970 171 R CB -0.499 29.718 30.300 -0.138 0.000 0.864 171 R HN 0.537 nan 8.270 nan 0.000 0.440 172 A N 0.644 123.364 122.820 -0.166 0.000 1.898 172 A HA -0.168 4.151 4.320 -0.001 0.000 0.216 172 A C 2.045 179.530 177.584 -0.167 0.000 1.181 172 A CA 1.153 53.109 52.037 -0.136 0.000 0.620 172 A CB -0.285 18.627 19.000 -0.147 0.000 0.819 172 A HN 0.127 nan 8.150 nan 0.000 0.442 173 M N -0.180 119.199 119.600 -0.369 0.000 2.117 173 M HA -0.084 4.395 4.480 -0.001 0.000 0.262 173 M C 2.098 178.190 176.300 -0.348 0.000 1.065 173 M CA 2.116 57.095 55.300 -0.535 0.000 1.114 173 M CB -0.899 30.884 32.600 -1.361 0.000 1.361 173 M HN 0.405 nan 8.290 nan 0.000 0.408 174 T N -1.491 112.901 114.554 -0.270 0.000 2.788 174 T HA -0.191 4.158 4.350 -0.001 0.000 0.268 174 T C 1.656 176.322 174.700 -0.056 0.000 1.044 174 T CA 1.775 63.812 62.100 -0.104 0.000 1.139 174 T CB -0.480 68.360 68.868 -0.047 0.000 0.867 174 T HN 0.531 nan 8.240 nan 0.000 0.454 175 H N 1.570 120.563 119.070 -0.128 0.000 2.293 175 H HA -0.062 4.493 4.556 -0.001 0.000 0.300 175 H C 2.179 177.454 175.328 -0.088 0.000 1.082 175 H CA 2.006 57.995 56.048 -0.098 0.000 1.308 175 H CB -0.529 29.173 29.762 -0.101 0.000 1.375 175 H HN 0.219 nan 8.280 nan 0.000 0.495 176 V N -1.020 118.794 119.914 -0.166 0.000 2.594 176 V HA -0.142 3.977 4.120 -0.001 0.000 0.253 176 V C 2.380 178.371 176.094 -0.172 0.000 1.069 176 V CA 1.875 64.058 62.300 -0.194 0.000 1.082 176 V CB -0.795 30.978 31.823 -0.084 0.000 0.680 176 V HN 0.450 nan 8.190 nan 0.000 0.469 177 I N 0.918 121.404 120.570 -0.139 0.000 2.286 177 I HA -0.117 4.052 4.170 -0.001 0.000 0.245 177 I C 2.514 178.538 176.117 -0.155 0.000 1.104 177 I CA 1.516 62.742 61.300 -0.123 0.000 1.397 177 I CB -0.542 37.414 38.000 -0.074 0.000 1.072 177 I HN 0.318 nan 8.210 nan 0.000 0.417 178 N N 0.513 119.116 118.700 -0.162 0.000 2.381 178 N HA -0.151 4.588 4.740 -0.001 0.000 0.182 178 N C 1.635 177.031 175.510 -0.190 0.000 1.025 178 N CA 0.903 53.860 53.050 -0.154 0.000 0.888 178 N CB -0.132 38.283 38.487 -0.120 0.000 0.965 178 N HN 0.385 nan 8.380 nan 0.000 0.438 179 Q N -0.271 119.367 119.800 -0.271 0.000 2.444 179 Q HA 0.113 4.453 4.340 -0.001 0.000 0.206 179 Q C 0.757 176.667 176.000 -0.149 0.000 0.948 179 Q CA 0.219 55.874 55.803 -0.246 0.000 0.946 179 Q CB 0.096 28.618 28.738 -0.360 0.000 1.027 179 Q HN 0.434 nan 8.270 nan 0.000 0.513 180 G N 0.964 109.676 108.800 -0.147 0.000 2.147 180 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.244 180 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.244 180 G C 0.704 175.575 174.900 -0.049 0.000 1.005 180 G CA 0.732 45.754 45.100 -0.130 0.000 0.713 180 G HN 0.364 nan 8.290 nan 0.000 0.515 181 M N -0.323 119.256 119.600 -0.036 0.000 2.510 181 M HA 0.485 4.964 4.480 -0.001 0.000 0.256 181 M C 1.092 177.450 176.300 0.096 0.000 1.132 181 M CA 1.413 56.740 55.300 0.045 0.000 1.105 181 M CB 0.510 33.107 32.600 -0.005 0.000 1.375 181 M HN 0.788 nan 8.290 nan 0.000 0.477 182 A N -0.577 122.259 122.820 0.027 0.000 2.594 182 A HA 0.603 4.922 4.320 -0.001 0.000 0.295 182 A C 0.102 177.641 177.584 -0.075 0.000 1.071 182 A CA -0.706 51.360 52.037 0.049 0.000 0.685 182 A CB 1.203 20.232 19.000 0.048 0.000 1.285 182 A HN 0.037 nan 8.150 nan 0.000 0.405 183 M N -0.237 119.310 119.600 -0.089 0.000 2.357 183 M HA 0.200 4.680 4.480 -0.001 0.000 0.266 183 M C -0.375 175.564 176.300 -0.601 0.000 1.095 183 M CA 1.668 56.729 55.300 -0.398 0.000 1.156 183 M CB -0.837 31.533 32.600 -0.382 0.000 1.365 183 M HN 0.711 nan 8.290 nan 0.000 0.447 184 Y N -1.495 118.812 120.300 0.012 0.000 2.689 184 Y HA 0.483 5.033 4.550 -0.001 0.000 0.333 184 Y C -0.626 175.300 175.900 0.044 0.000 1.190 184 Y CA -1.836 56.272 58.100 0.013 0.000 1.063 184 Y CB 0.848 39.268 38.460 -0.067 0.000 1.294 184 Y HN 0.233 nan 8.280 nan 0.000 0.466 185 W N 0.010 121.286 121.300 -0.041 0.000 3.029 185 W HA 0.896 5.555 4.660 -0.001 0.000 0.339 185 W C -1.191 175.101 176.519 -0.378 0.000 1.198 185 W CA -1.325 55.883 57.345 -0.227 0.000 1.148 185 W CB 1.497 30.871 29.460 -0.144 0.000 1.451 185 W HN 0.816 nan 8.180 nan 0.000 0.564 186 G N 0.607 109.103 108.800 -0.507 0.000 2.727 186 G HA2 0.618 4.578 3.960 -0.001 0.000 0.289 186 G HA3 0.618 4.578 3.960 -0.001 0.000 0.289 186 G C -1.253 173.456 174.900 -0.317 0.000 1.418 186 G CA -0.542 44.106 45.100 -0.752 0.000 0.818 186 G HN 0.728 nan 8.290 nan 0.000 0.486 187 T N -2.545 111.821 114.554 -0.312 0.000 2.942 187 T HA 0.771 5.120 4.350 -0.001 0.000 0.289 187 T C -0.405 174.240 174.700 -0.092 0.000 1.044 187 T CA -0.767 60.990 62.100 -0.570 0.000 1.023 187 T CB 1.896 69.998 68.868 -1.276 0.000 1.123 187 T HN 1.201 nan 8.240 nan 0.000 0.512 188 S N 0.040 115.665 115.700 -0.126 0.000 2.649 188 S HA 0.478 4.947 4.470 -0.001 0.000 0.274 188 S C -0.207 174.591 174.600 0.329 0.000 1.176 188 S CA -0.722 57.559 58.200 0.134 0.000 0.988 188 S CB 0.346 63.591 63.200 0.076 0.000 1.071 188 S HN 0.928 nan 8.310 nan 0.000 0.478 189 R N 0.938 121.648 120.500 0.351 0.000 3.872 189 R HA -0.137 4.202 4.340 -0.001 0.000 0.341 189 R C -1.300 175.258 176.300 0.430 0.000 1.172 189 R CA 1.000 57.322 56.100 0.370 0.000 0.901 189 R CB -1.712 28.779 30.300 0.317 0.000 1.422 189 R HN 0.545 nan 8.270 nan 0.000 0.523 190 W N 1.398 122.760 121.300 0.102 0.000 2.381 190 W HA 0.387 5.046 4.660 -0.001 0.000 0.329 190 W C 1.077 177.633 176.519 0.061 0.000 1.157 190 W CA -0.536 56.860 57.345 0.085 0.000 1.240 190 W CB 0.810 30.334 29.460 0.106 0.000 1.199 190 W HN 0.072 nan 8.180 nan 0.000 0.579 191 S N 0.256 116.101 115.700 0.242 0.000 2.603 191 S HA 0.137 4.607 4.470 -0.001 0.000 0.268 191 S C 1.283 175.982 174.600 0.164 0.000 1.317 191 S CA 0.015 58.304 58.200 0.148 0.000 1.012 191 S CB 1.212 64.460 63.200 0.080 0.000 0.926 191 S HN 0.514 nan 8.310 nan 0.000 0.539 192 S N 2.036 117.800 115.700 0.107 0.000 2.399 192 S HA -0.193 4.276 4.470 -0.001 0.000 0.231 192 S C 1.798 176.457 174.600 0.099 0.000 1.022 192 S CA 1.130 59.385 58.200 0.090 0.000 0.983 192 S CB -0.694 62.535 63.200 0.048 0.000 0.803 192 S HN 0.747 nan 8.310 nan 0.000 0.480 193 M N 1.747 121.399 119.600 0.087 0.000 2.175 193 M HA -0.058 4.421 4.480 -0.001 0.000 0.264 193 M C 1.844 178.215 176.300 0.118 0.000 1.063 193 M CA 1.752 57.101 55.300 0.082 0.000 1.119 193 M CB -0.822 31.810 32.600 0.054 0.000 1.377 193 M HN 0.444 nan 8.290 nan 0.000 0.415 194 E N 0.199 120.481 120.200 0.138 0.000 2.106 194 E HA -0.142 4.207 4.350 -0.001 0.000 0.192 194 E C 2.020 178.869 176.600 0.414 0.000 0.984 194 E CA 1.378 57.879 56.400 0.167 0.000 0.806 194 E CB -0.141 29.563 29.700 0.008 0.000 0.750 194 E HN 0.562 nan 8.360 nan 0.000 0.458 195 I N 0.503 121.329 120.570 0.427 0.000 2.315 195 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 195 I C 2.442 178.712 176.117 0.256 0.000 1.117 195 I CA 0.718 62.237 61.300 0.365 0.000 1.404 195 I CB -0.064 38.042 38.000 0.177 0.000 1.071 195 I HN 0.171 nan 8.210 nan 0.000 0.419 196 M N 0.769 120.483 119.600 0.189 0.000 2.296 196 M HA -0.190 4.290 4.480 -0.001 0.000 0.265 196 M C 2.075 178.511 176.300 0.226 0.000 1.064 196 M CA 1.691 57.089 55.300 0.163 0.000 1.109 196 M CB -0.527 32.129 32.600 0.093 0.000 1.396 196 M HN 0.165 nan 8.290 nan 0.000 0.430 197 E N -0.589 119.744 120.200 0.222 0.000 2.106 197 E HA -0.146 4.203 4.350 -0.001 0.000 0.192 197 E C 1.825 178.588 176.600 0.272 0.000 0.984 197 E CA 1.120 57.645 56.400 0.207 0.000 0.806 197 E CB -0.099 29.696 29.700 0.159 0.000 0.750 197 E HN 0.592 nan 8.360 nan 0.000 0.458 198 A N 0.312 123.359 122.820 0.379 0.000 1.898 198 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 198 A C 2.007 179.801 177.584 0.351 0.000 1.181 198 A CA 1.345 53.656 52.037 0.456 0.000 0.620 198 A CB -0.864 18.519 19.000 0.639 0.000 0.819 198 A HN 0.552 nan 8.150 nan 0.000 0.442 199 Y N 0.489 120.895 120.300 0.175 0.000 2.200 199 Y HA -0.155 4.394 4.550 -0.001 0.000 0.290 199 Y C 2.944 178.904 175.900 0.100 0.000 1.137 199 Y CA 1.673 59.837 58.100 0.107 0.000 1.163 199 Y CB -0.374 38.114 38.460 0.046 0.000 0.988 199 Y HN 0.332 nan 8.280 nan 0.000 0.518 200 S N -0.949 114.881 115.700 0.216 0.000 2.359 200 S HA -0.190 4.279 4.470 -0.001 0.000 0.224 200 S C 2.090 176.709 174.600 0.031 0.000 1.035 200 S CA 1.676 59.940 58.200 0.106 0.000 1.018 200 S CB -0.864 62.413 63.200 0.128 0.000 0.876 200 S HN 0.301 nan 8.310 nan 0.000 0.448 201 V N 2.088 122.076 119.914 0.124 0.000 2.343 201 V HA -0.142 3.977 4.120 -0.001 0.000 0.247 201 V C 2.849 179.050 176.094 0.177 0.000 1.051 201 V CA 1.793 64.219 62.300 0.209 0.000 1.036 201 V CB -1.355 30.635 31.823 0.278 0.000 0.654 201 V HN 0.624 nan 8.190 nan 0.000 0.451 202 A N -0.094 122.782 122.820 0.093 0.000 1.877 202 A HA -0.205 4.114 4.320 -0.001 0.000 0.216 202 A C 2.303 179.834 177.584 -0.089 0.000 1.186 202 A CA 1.592 53.648 52.037 0.033 0.000 0.620 202 A CB -0.436 18.563 19.000 -0.002 0.000 0.822 202 A HN 0.405 nan 8.150 nan 0.000 0.443 203 R N -0.458 119.897 120.500 -0.242 0.000 2.115 203 R HA -0.085 4.255 4.340 -0.001 0.000 0.226 203 R C 2.230 178.417 176.300 -0.188 0.000 1.100 203 R CA 1.478 57.434 56.100 -0.240 0.000 0.980 203 R CB -0.896 29.218 30.300 -0.311 0.000 0.875 203 R HN 0.868 nan 8.270 nan 0.000 0.445 204 Q N -0.553 119.099 119.800 -0.246 0.000 2.123 204 Q HA -0.059 4.281 4.340 -0.001 0.000 0.199 204 Q C 0.310 175.954 176.000 -0.594 0.000 0.966 204 Q CA 1.257 56.780 55.803 -0.466 0.000 0.845 204 Q CB 0.170 28.493 28.738 -0.691 0.000 0.907 204 Q HN 0.223 nan 8.270 nan 0.000 0.439 205 F N 0.436 120.370 119.950 -0.026 0.000 2.647 205 F HA 0.284 4.810 4.527 -0.001 0.000 0.300 205 F C 0.110 175.896 175.800 -0.024 0.000 1.106 205 F CA -0.423 57.565 58.000 -0.020 0.000 1.313 205 F CB 0.094 39.086 39.000 -0.014 0.000 1.007 205 F HN 0.038 nan 8.300 nan 0.000 0.536 206 N N 1.727 120.462 118.700 0.058 0.000 2.714 206 N HA -0.214 4.526 4.740 -0.001 0.000 0.253 206 N C -0.828 174.715 175.510 0.055 0.000 1.024 206 N CA 0.446 53.514 53.050 0.030 0.000 0.726 206 N CB -1.123 37.379 38.487 0.025 0.000 0.908 206 N HN 0.355 nan 8.380 nan 0.000 0.542 207 L N -0.290 120.975 121.223 0.070 0.000 2.421 207 L HA 0.595 4.934 4.340 -0.001 0.000 0.267 207 L C 0.996 177.915 176.870 0.081 0.000 1.036 207 L CA -1.281 53.606 54.840 0.078 0.000 0.829 207 L CB 0.596 42.716 42.059 0.102 0.000 1.437 207 L HN 0.006 nan 8.230 nan 0.000 0.488 208 I N 1.412 122.062 120.570 0.134 0.000 2.342 208 I HA 0.256 4.425 4.170 -0.001 0.000 0.291 208 I C -2.224 174.123 176.117 0.383 0.000 1.010 208 I CA -1.681 59.741 61.300 0.204 0.000 1.308 208 I CB 1.256 39.391 38.000 0.225 0.000 1.400 208 I HN 0.206 nan 8.210 nan 0.000 0.488 209 P HA 0.255 nan 4.420 nan 0.000 0.276 209 P C -2.533 174.665 177.300 -0.171 0.000 1.252 209 P CA -1.510 61.678 63.100 0.146 0.000 0.802 209 P CB 0.040 31.795 31.700 0.092 0.000 1.035 210 P HA 0.166 nan 4.420 nan 0.000 0.277 210 P C 0.278 177.213 177.300 -0.607 0.000 1.240 210 P CA -0.072 62.227 63.100 -1.335 0.000 0.798 210 P CB 0.837 31.568 31.700 -1.614 0.000 0.979 211 I N -0.886 119.361 120.570 -0.539 0.000 3.941 211 I HA 0.333 4.502 4.170 -0.001 0.000 0.321 211 I C 0.508 176.470 176.117 -0.259 0.000 1.284 211 I CA -0.051 61.056 61.300 -0.320 0.000 1.226 211 I CB 0.305 38.120 38.000 -0.309 0.000 1.045 211 I HN 0.214 nan 8.210 nan 0.000 0.420 212 C N 1.095 120.223 119.300 -0.288 0.000 3.239 212 C HA 0.663 5.122 4.460 -0.001 0.000 0.329 212 C C -1.518 173.458 174.990 -0.024 0.000 1.252 212 C CA -0.416 58.539 59.018 -0.104 0.000 1.323 212 C CB 1.678 29.425 27.740 0.012 0.000 1.663 212 C HN 0.500 nan 8.230 nan 0.000 0.487 213 E N 2.625 122.845 120.200 0.033 0.000 2.199 213 E HA 0.415 4.764 4.350 -0.001 0.000 0.265 213 E C -1.067 175.584 176.600 0.085 0.000 0.882 213 E CA 0.047 56.474 56.400 0.045 0.000 0.759 213 E CB 1.426 31.118 29.700 -0.014 0.000 1.148 213 E HN 0.701 nan 8.360 nan 0.000 0.412 214 Q N 3.188 123.043 119.800 0.092 0.000 2.406 214 Q HA 0.598 4.937 4.340 -0.001 0.000 0.242 214 Q C -1.265 174.907 176.000 0.288 0.000 1.036 214 Q CA -0.517 55.329 55.803 0.072 0.000 0.904 214 Q CB 0.882 29.465 28.738 -0.258 0.000 1.244 214 Q HN 0.646 nan 8.270 nan 0.000 0.478 215 A N 3.552 126.397 122.820 0.042 0.000 2.355 215 A HA 0.367 4.687 4.320 -0.001 0.000 0.324 215 A C -0.737 176.222 177.584 -1.042 0.000 1.117 215 A CA -0.728 51.149 52.037 -0.266 0.000 0.785 215 A CB 1.265 20.158 19.000 -0.178 0.000 1.254 215 A HN 0.789 nan 8.150 nan 0.000 0.453 216 E N 0.401 119.605 120.200 -1.659 0.000 2.376 216 E HA 0.271 4.620 4.350 -0.001 0.000 0.266 216 E C -1.712 174.532 176.600 -0.593 0.000 1.009 216 E CA 0.288 55.648 56.400 -1.734 0.000 0.902 216 E CB 0.366 29.075 29.700 -1.652 0.000 0.972 216 E HN 0.527 nan 8.360 nan 0.000 0.439 217 Y N 4.482 124.492 120.300 -0.484 0.000 2.358 217 Y HA 0.296 4.845 4.550 -0.001 0.000 0.324 217 Y C -1.482 174.398 175.900 -0.034 0.000 1.123 217 Y CA -0.534 57.403 58.100 -0.272 0.000 1.067 217 Y CB 0.832 39.184 38.460 -0.179 0.000 1.230 217 Y HN 0.790 nan 8.280 nan 0.000 0.429 218 H N 2.048 120.952 119.070 -0.276 0.000 2.917 218 H HA 0.377 4.933 4.556 -0.001 0.000 0.299 218 H C 0.002 175.095 175.328 -0.392 0.000 1.418 218 H CA -0.959 54.922 56.048 -0.279 0.000 1.138 218 H CB 0.536 30.229 29.762 -0.115 0.000 1.830 218 H HN 0.456 nan 8.280 nan 0.000 0.514 219 M N -0.434 118.821 119.600 -0.576 0.000 2.337 219 M HA -0.042 4.437 4.480 -0.001 0.000 0.261 219 M C 0.056 175.945 176.300 -0.686 0.000 1.067 219 M CA 1.892 56.535 55.300 -1.096 0.000 1.074 219 M CB -0.314 31.427 32.600 -1.432 0.000 1.395 219 M HN 0.393 nan 8.290 nan 0.000 0.431 220 F N -0.902 119.136 119.950 0.147 0.000 2.639 220 F HA 0.291 4.817 4.527 -0.001 0.000 0.302 220 F C 0.435 176.252 175.800 0.029 0.000 1.097 220 F CA -0.257 57.821 58.000 0.130 0.000 1.294 220 F CB 0.175 39.294 39.000 0.198 0.000 1.027 220 F HN 0.012 nan 8.300 nan 0.000 0.550 221 Q N 0.416 120.139 119.800 -0.128 0.000 2.961 221 Q HA 0.367 4.706 4.340 -0.001 0.000 0.223 221 Q C 0.106 176.072 176.000 -0.057 0.000 0.859 221 Q CA 0.050 55.731 55.803 -0.202 0.000 0.771 221 Q CB 0.638 29.045 28.738 -0.550 0.000 1.389 221 Q HN 0.359 nan 8.270 nan 0.000 0.460 222 R N 1.100 121.663 120.500 0.104 0.000 2.412 222 R HA 0.188 4.527 4.340 -0.001 0.000 0.212 222 R C 1.247 177.633 176.300 0.143 0.000 0.878 222 R CA -0.310 55.955 56.100 0.274 0.000 1.022 222 R CB 0.365 30.859 30.300 0.324 0.000 1.265 222 R HN 0.349 nan 8.270 nan 0.000 0.620 223 E N 2.570 122.821 120.200 0.084 0.000 2.055 223 E HA -0.284 4.065 4.350 -0.001 0.000 0.209 223 E C 1.651 178.254 176.600 0.005 0.000 1.036 223 E CA 1.765 58.196 56.400 0.052 0.000 0.849 223 E CB 0.050 29.783 29.700 0.056 0.000 0.767 223 E HN 0.183 nan 8.360 nan 0.000 0.461 224 K N -0.019 120.371 120.400 -0.017 0.000 2.032 224 K HA -0.127 4.192 4.320 -0.001 0.000 0.209 224 K C 2.241 178.773 176.600 -0.113 0.000 1.048 224 K CA 1.671 57.929 56.287 -0.048 0.000 0.927 224 K CB -0.086 32.386 32.500 -0.048 0.000 0.712 224 K HN 0.017 nan 8.250 nan 0.000 0.441 225 V N 1.401 121.196 119.914 -0.198 0.000 2.427 225 V HA -0.173 3.946 4.120 -0.001 0.000 0.248 225 V C 1.889 177.762 176.094 -0.368 0.000 1.051 225 V CA 1.842 63.910 62.300 -0.387 0.000 1.048 225 V CB -0.343 30.993 31.823 -0.812 0.000 0.666 225 V HN 0.375 nan 8.190 nan 0.000 0.456 226 E N -0.629 119.421 120.200 -0.250 0.000 2.230 226 E HA -0.054 4.295 4.350 -0.001 0.000 0.192 226 E C 1.982 178.524 176.600 -0.097 0.000 0.987 226 E CA 0.926 57.222 56.400 -0.172 0.000 0.841 226 E CB 0.347 30.008 29.700 -0.066 0.000 0.783 226 E HN 0.493 nan 8.360 nan 0.000 0.481 227 V N 0.176 120.053 119.914 -0.061 0.000 2.806 227 V HA -0.065 4.054 4.120 -0.001 0.000 0.239 227 V C 1.921 178.003 176.094 -0.021 0.000 1.113 227 V CA 0.644 62.931 62.300 -0.022 0.000 1.137 227 V CB -0.145 31.686 31.823 0.015 0.000 0.865 227 V HN 0.059 nan 8.190 nan 0.000 0.482 228 Q N 0.225 120.008 119.800 -0.029 0.000 2.033 228 Q HA 0.030 4.369 4.340 -0.001 0.000 0.196 228 Q C 2.319 178.300 176.000 -0.032 0.000 0.970 228 Q CA 1.361 57.152 55.803 -0.019 0.000 0.828 228 Q CB -0.141 28.591 28.738 -0.009 0.000 0.895 228 Q HN 0.479 nan 8.270 nan 0.000 0.440 229 L N 0.622 121.803 121.223 -0.070 0.000 2.079 229 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 229 L C -0.640 176.190 176.870 -0.067 0.000 1.081 229 L CA 1.154 55.945 54.840 -0.082 0.000 0.752 229 L CB -1.640 40.333 42.059 -0.142 0.000 0.896 229 L HN 0.163 nan 8.230 nan 0.000 0.433 230 P HA -0.150 nan 4.420 nan 0.000 0.218 230 P C 1.411 178.743 177.300 0.053 0.000 1.148 230 P CA 1.073 64.142 63.100 -0.051 0.000 0.822 230 P CB 0.045 31.727 31.700 -0.031 0.000 0.784 231 E N -0.419 119.815 120.200 0.056 0.000 2.072 231 E HA -0.105 4.244 4.350 -0.001 0.000 0.191 231 E C 2.089 178.705 176.600 0.026 0.000 0.985 231 E CA 1.024 57.469 56.400 0.074 0.000 0.801 231 E CB -0.862 28.859 29.700 0.035 0.000 0.750 231 E HN 0.329 nan 8.360 nan 0.000 0.452 232 L N -0.002 121.213 121.223 -0.012 0.000 2.141 232 L HA -0.129 4.211 4.340 -0.001 0.000 0.209 232 L C 2.455 179.266 176.870 -0.098 0.000 1.094 232 L CA 0.747 55.549 54.840 -0.063 0.000 0.763 232 L CB -0.419 41.608 42.059 -0.053 0.000 0.908 232 L HN 0.045 nan 8.230 nan 0.000 0.437 233 F N 0.435 120.257 119.950 -0.213 0.000 2.075 233 F HA -0.235 4.291 4.527 -0.001 0.000 0.297 233 F C 2.783 178.421 175.800 -0.271 0.000 1.113 233 F CA 1.711 59.539 58.000 -0.286 0.000 1.218 233 F CB -0.306 38.446 39.000 -0.413 0.000 0.984 233 F HN 0.101 nan 8.300 nan 0.000 0.472 234 H N 0.376 119.401 119.070 -0.074 0.000 2.389 234 H HA -0.045 4.510 4.556 -0.001 0.000 0.299 234 H C 2.112 177.309 175.328 -0.218 0.000 1.081 234 H CA 1.579 57.532 56.048 -0.158 0.000 1.345 234 H CB -0.261 29.503 29.762 0.003 0.000 1.393 234 H HN 0.364 nan 8.280 nan 0.000 0.520 235 K N 0.519 120.866 120.400 -0.088 0.000 2.067 235 K HA 0.058 4.377 4.320 -0.001 0.000 0.203 235 K C 1.637 178.051 176.600 -0.311 0.000 1.048 235 K CA 1.284 57.475 56.287 -0.160 0.000 0.954 235 K CB 0.358 32.776 32.500 -0.136 0.000 0.737 235 K HN 0.283 nan 8.250 nan 0.000 0.444 236 I N -4.191 116.145 120.570 -0.390 0.000 3.817 236 I HA 0.425 4.594 4.170 -0.001 0.000 0.325 236 I C 0.444 176.336 176.117 -0.375 0.000 1.550 236 I CA -0.271 60.698 61.300 -0.552 0.000 1.100 236 I CB 0.938 38.401 38.000 -0.895 0.000 1.216 236 I HN 0.221 nan 8.210 nan 0.000 0.481 237 G N 1.828 110.374 108.800 -0.424 0.000 2.180 237 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.263 237 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.263 237 G C 0.298 175.036 174.900 -0.269 0.000 0.989 237 G CA 0.394 45.207 45.100 -0.478 0.000 0.692 237 G HN 0.366 nan 8.290 nan 0.000 0.526 238 V N 0.950 120.753 119.914 -0.186 0.000 2.529 238 V HA 0.493 4.612 4.120 -0.001 0.000 0.292 238 V C 1.435 177.545 176.094 0.027 0.000 1.028 238 V CA 0.568 62.807 62.300 -0.101 0.000 1.074 238 V CB 1.035 32.789 31.823 -0.115 0.000 0.958 238 V HN 0.654 nan 8.190 nan 0.000 0.481 239 G N 3.256 112.057 108.800 0.003 0.000 2.477 239 G HA2 0.640 4.599 3.960 -0.001 0.000 0.304 239 G HA3 0.640 4.599 3.960 -0.001 0.000 0.304 239 G C -0.472 174.405 174.900 -0.037 0.000 1.175 239 G CA -0.222 44.889 45.100 0.019 0.000 0.907 239 G HN 1.120 nan 8.290 nan 0.000 0.509 240 A N 1.108 123.877 122.820 -0.086 0.000 2.273 240 A HA 0.660 4.979 4.320 -0.001 0.000 0.315 240 A C -0.296 177.237 177.584 -0.084 0.000 1.256 240 A CA -0.537 51.438 52.037 -0.104 0.000 0.851 240 A CB 0.907 19.795 19.000 -0.188 0.000 1.172 240 A HN 0.689 nan 8.150 nan 0.000 0.508 241 M N 4.272 123.855 119.600 -0.029 0.000 2.072 241 M HA 0.385 4.864 4.480 -0.001 0.000 0.331 241 M C 0.037 176.346 176.300 0.014 0.000 1.004 241 M CA -0.221 55.076 55.300 -0.004 0.000 0.952 241 M CB 1.125 33.748 32.600 0.037 0.000 1.511 241 M HN 0.803 nan 8.290 nan 0.000 0.422 242 T N 2.667 117.231 114.554 0.017 0.000 2.934 242 T HA 0.672 5.021 4.350 -0.001 0.000 0.283 242 T C -0.597 174.217 174.700 0.190 0.000 1.005 242 T CA -0.722 61.398 62.100 0.032 0.000 1.041 242 T CB 1.037 69.935 68.868 0.049 0.000 1.042 242 T HN 0.815 nan 8.240 nan 0.000 0.505 243 W N -1.258 120.093 121.300 0.085 0.000 2.929 243 W HA 0.578 5.238 4.660 -0.001 0.000 0.345 243 W C -0.502 176.132 176.519 0.191 0.000 1.151 243 W CA -1.344 56.064 57.345 0.105 0.000 1.111 243 W CB 0.234 29.725 29.460 0.051 0.000 1.449 243 W HN 0.800 nan 8.180 nan 0.000 0.572 244 S N 1.966 118.051 115.700 0.642 0.000 3.524 244 S HA -0.167 4.302 4.470 -0.001 0.000 0.377 244 S C -1.047 173.780 174.600 0.379 0.000 0.949 244 S CA 0.818 59.346 58.200 0.546 0.000 1.264 244 S CB -1.181 62.476 63.200 0.762 0.000 0.918 244 S HN 0.470 nan 8.310 nan 0.000 0.517 245 P HA -0.047 nan 4.420 nan 0.000 0.222 245 P C 0.786 178.158 177.300 0.120 0.000 1.147 245 P CA 0.915 64.128 63.100 0.189 0.000 0.790 245 P CB 0.060 31.846 31.700 0.144 0.000 0.780 246 L N -1.476 119.806 121.223 0.100 0.000 2.769 246 L HA 0.425 4.764 4.340 -0.001 0.000 0.240 246 L C 0.746 177.602 176.870 -0.024 0.000 1.163 246 L CA -0.205 54.652 54.840 0.028 0.000 0.962 246 L CB -0.399 41.691 42.059 0.051 0.000 1.258 246 L HN -0.138 nan 8.230 nan 0.000 0.513 247 A N -1.057 121.705 122.820 -0.096 0.000 2.687 247 A HA -0.293 4.026 4.320 -0.001 0.000 0.299 247 A C 1.196 178.827 177.584 0.078 0.000 1.497 247 A CA 0.508 52.431 52.037 -0.190 0.000 0.751 247 A CB -2.244 16.451 19.000 -0.509 0.000 1.048 247 A HN 0.672 nan 8.150 nan 0.000 0.464 248 C N -3.834 115.581 119.300 0.192 0.000 4.497 248 C HA 0.029 4.488 4.460 -0.001 0.000 0.268 248 C C 2.604 177.657 174.990 0.104 0.000 1.343 248 C CA 1.578 60.698 59.018 0.171 0.000 1.742 248 C CB -1.909 25.937 27.740 0.176 0.000 1.450 248 C HN 2.940 nan 8.230 nan 0.000 0.733 249 G N -1.044 107.824 108.800 0.113 0.000 2.231 249 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.206 249 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.206 249 G C 0.498 175.516 174.900 0.198 0.000 0.996 249 G CA 0.332 45.508 45.100 0.126 0.000 0.645 249 G HN 0.568 nan 8.290 nan 0.000 0.498 250 I N 1.050 121.747 120.570 0.213 0.000 2.208 250 I HA -0.199 3.970 4.170 -0.001 0.000 0.245 250 I C 2.645 178.858 176.117 0.159 0.000 1.097 250 I CA 1.733 63.169 61.300 0.227 0.000 1.363 250 I CB -0.363 37.681 38.000 0.073 0.000 1.051 250 I HN 0.148 nan 8.210 nan 0.000 0.413 251 V N 0.877 120.847 119.914 0.093 0.000 3.078 251 V HA -0.187 3.933 4.120 -0.001 0.000 0.265 251 V C 2.418 178.525 176.094 0.021 0.000 1.122 251 V CA 1.751 64.084 62.300 0.054 0.000 1.141 251 V CB -0.870 30.931 31.823 -0.037 0.000 0.735 251 V HN 0.596 nan 8.190 nan 0.000 0.498 252 S N 0.303 116.016 115.700 0.021 0.000 2.515 252 S HA 0.110 4.579 4.470 -0.001 0.000 0.231 252 S C 1.864 176.449 174.600 -0.027 0.000 0.987 252 S CA 0.873 59.063 58.200 -0.016 0.000 0.936 252 S CB -0.003 63.172 63.200 -0.042 0.000 0.766 252 S HN 1.099 nan 8.310 nan 0.000 0.528 253 G N 2.434 111.235 108.800 0.002 0.000 2.184 253 G HA2 -0.436 3.524 3.960 -0.001 0.000 0.264 253 G HA3 -0.436 3.524 3.960 -0.001 0.000 0.264 253 G C 0.807 175.670 174.900 -0.062 0.000 0.975 253 G CA 0.782 45.878 45.100 -0.007 0.000 0.642 253 G HN 0.827 nan 8.290 nan 0.000 0.536 254 K N -0.587 119.715 120.400 -0.163 0.000 2.281 254 K HA -0.031 4.288 4.320 -0.001 0.000 0.203 254 K C 1.480 177.856 176.600 -0.373 0.000 1.046 254 K CA 1.620 57.719 56.287 -0.312 0.000 0.938 254 K CB -0.223 32.010 32.500 -0.445 0.000 0.737 254 K HN 0.418 nan 8.250 nan 0.000 0.458 255 Y N 2.602 122.881 120.300 -0.035 0.000 2.583 255 Y HA 0.051 4.601 4.550 -0.001 0.000 0.294 255 Y C 1.108 176.987 175.900 -0.035 0.000 1.170 255 Y CA -0.372 57.705 58.100 -0.040 0.000 1.265 255 Y CB -0.137 38.292 38.460 -0.051 0.000 1.119 255 Y HN 0.302 nan 8.280 nan 0.000 0.522 256 D N -0.817 119.615 120.400 0.054 0.000 2.221 256 D HA -0.150 4.489 4.640 -0.001 0.000 0.204 256 D C 0.819 177.135 176.300 0.026 0.000 0.982 256 D CA 1.112 55.131 54.000 0.032 0.000 0.857 256 D CB 0.121 40.924 40.800 0.005 0.000 0.934 256 D HN 0.237 nan 8.370 nan 0.000 0.475 257 S N -0.450 115.264 115.700 0.025 0.000 2.407 257 S HA 0.514 4.983 4.470 -0.001 0.000 0.166 257 S C -0.020 174.597 174.600 0.029 0.000 1.445 257 S CA 0.207 58.418 58.200 0.018 0.000 1.260 257 S CB -0.329 62.872 63.200 0.002 0.000 1.401 257 S HN 0.757 nan 8.310 nan 0.000 0.379 258 G N 2.364 111.196 108.800 0.054 0.000 2.631 258 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.504 258 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.504 258 G C -1.017 173.963 174.900 0.133 0.000 1.306 258 G CA -0.651 44.486 45.100 0.062 0.000 0.897 258 G HN 0.498 nan 8.290 nan 0.000 0.520 259 I N 2.030 122.672 120.570 0.121 0.000 2.281 259 I HA 0.295 4.464 4.170 -0.001 0.000 0.293 259 I C -1.734 174.454 176.117 0.119 0.000 1.085 259 I CA -2.065 59.355 61.300 0.201 0.000 1.257 259 I CB 0.093 38.154 38.000 0.103 0.000 1.430 259 I HN 0.167 nan 8.210 nan 0.000 0.489 260 P HA 0.162 nan 4.420 nan 0.000 0.266 260 P C -2.428 174.901 177.300 0.049 0.000 1.195 260 P CA -0.746 62.353 63.100 -0.001 0.000 0.768 260 P CB -0.094 31.537 31.700 -0.115 0.000 0.838 261 P HA -0.005 nan 4.420 nan 0.000 0.269 261 P C -0.431 177.053 177.300 0.308 0.000 1.209 261 P CA 0.427 63.636 63.100 0.181 0.000 0.776 261 P CB 0.054 31.884 31.700 0.217 0.000 0.876 262 Y N -1.600 118.675 120.300 -0.043 0.000 4.897 262 Y HA -0.285 4.264 4.550 -0.001 0.000 0.263 262 Y C 1.085 176.942 175.900 -0.072 0.000 0.945 262 Y CA 1.267 59.334 58.100 -0.056 0.000 1.858 262 Y CB -2.679 35.748 38.460 -0.055 0.000 1.296 262 Y HN 0.394 nan 8.280 nan 0.000 0.490 263 S N 0.714 116.461 115.700 0.077 0.000 2.593 263 S HA 0.246 4.716 4.470 -0.001 0.000 0.269 263 S C 1.358 175.946 174.600 -0.020 0.000 1.334 263 S CA -0.131 58.082 58.200 0.021 0.000 1.015 263 S CB 1.647 64.871 63.200 0.040 0.000 0.912 263 S HN 0.440 nan 8.310 nan 0.000 0.541 264 R N 1.120 121.580 120.500 -0.066 0.000 2.103 264 R HA -0.165 4.174 4.340 -0.001 0.000 0.242 264 R C 2.233 178.378 176.300 -0.258 0.000 1.142 264 R CA 1.640 57.585 56.100 -0.259 0.000 0.960 264 R CB -1.123 28.979 30.300 -0.330 0.000 0.858 264 R HN 0.877 nan 8.270 nan 0.000 0.439 265 A N 0.110 122.858 122.820 -0.119 0.000 2.125 265 A HA -0.120 4.199 4.320 -0.001 0.000 0.219 265 A C 1.943 179.459 177.584 -0.113 0.000 1.156 265 A CA 1.645 53.559 52.037 -0.205 0.000 0.671 265 A CB -0.348 18.450 19.000 -0.338 0.000 0.794 265 A HN 0.597 nan 8.150 nan 0.000 0.459 266 S N -1.119 114.550 115.700 -0.052 0.000 2.535 266 S HA 0.348 4.817 4.470 -0.001 0.000 0.214 266 S C 0.471 175.036 174.600 -0.058 0.000 0.980 266 S CA -0.475 57.702 58.200 -0.038 0.000 0.907 266 S CB -0.465 62.731 63.200 -0.006 0.000 0.790 266 S HN 0.351 nan 8.310 nan 0.000 0.510 267 L N 2.084 123.257 121.223 -0.083 0.000 2.452 267 L HA 0.326 4.665 4.340 -0.001 0.000 0.267 267 L C 0.590 177.505 176.870 0.074 0.000 1.188 267 L CA -0.500 54.307 54.840 -0.054 0.000 0.821 267 L CB 0.446 42.403 42.059 -0.170 0.000 1.102 267 L HN 0.174 nan 8.230 nan 0.000 0.470 268 K N 1.220 121.662 120.400 0.070 0.000 2.412 268 K HA 0.246 4.565 4.320 -0.001 0.000 0.281 268 K C 0.818 177.513 176.600 0.158 0.000 1.027 268 K CA 0.856 57.191 56.287 0.081 0.000 0.989 268 K CB 0.383 32.906 32.500 0.039 0.000 0.935 268 K HN 0.802 nan 8.250 nan 0.000 0.475 269 G N 3.504 112.352 108.800 0.081 0.000 2.176 269 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.232 269 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.232 269 G C -0.223 174.545 174.900 -0.218 0.000 0.986 269 G CA 0.121 45.204 45.100 -0.029 0.000 0.643 269 G HN 0.662 nan 8.290 nan 0.000 0.522 270 Y N -0.069 120.223 120.300 -0.013 0.000 2.713 270 Y HA 0.423 4.972 4.550 -0.001 0.000 0.269 270 Y C 1.797 177.445 175.900 -0.419 0.000 1.106 270 Y CA 0.166 58.110 58.100 -0.259 0.000 1.174 270 Y CB 0.738 38.984 38.460 -0.357 0.000 1.186 270 Y HN 0.242 nan 8.280 nan 0.000 0.555 271 Q N 1.041 120.790 119.800 -0.085 0.000 2.170 271 Q HA -0.166 4.174 4.340 -0.001 0.000 0.203 271 Q C 2.093 178.043 176.000 -0.082 0.000 0.976 271 Q CA 2.365 58.129 55.803 -0.066 0.000 0.858 271 Q CB -0.313 28.433 28.738 0.015 0.000 0.907 271 Q HN 0.689 nan 8.270 nan 0.000 0.433 272 W N -0.288 121.007 121.300 -0.008 0.000 2.342 272 W HA -0.197 4.462 4.660 -0.001 0.000 0.297 272 W C 1.305 177.834 176.519 0.016 0.000 1.213 272 W CA 0.756 58.101 57.345 0.001 0.000 1.251 272 W CB -1.107 28.352 29.460 -0.002 0.000 1.136 272 W HN 0.284 nan 8.180 nan 0.000 0.526 273 L N 2.080 122.686 121.223 -1.027 0.000 2.056 273 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 273 L C 2.830 179.416 176.870 -0.473 0.000 1.078 273 L CA 2.418 56.686 54.840 -0.954 0.000 0.749 273 L CB -1.115 40.172 42.059 -1.287 0.000 0.901 273 L HN -0.039 nan 8.230 nan 0.000 0.433 274 K N -0.663 119.503 120.400 -0.390 0.000 2.032 274 K HA -0.203 4.116 4.320 -0.001 0.000 0.209 274 K C 1.710 178.202 176.600 -0.180 0.000 1.048 274 K CA 1.866 57.990 56.287 -0.271 0.000 0.927 274 K CB -0.158 32.234 32.500 -0.180 0.000 0.712 274 K HN 0.379 nan 8.250 nan 0.000 0.441 275 D N 0.590 120.924 120.400 -0.110 0.000 2.117 275 D HA -0.180 4.459 4.640 -0.001 0.000 0.197 275 D C 1.769 178.041 176.300 -0.046 0.000 0.987 275 D CA 1.087 55.059 54.000 -0.048 0.000 0.829 275 D CB -0.077 40.729 40.800 0.011 0.000 0.961 275 D HN 0.295 nan 8.370 nan 0.000 0.460 276 K N 0.620 120.997 120.400 -0.039 0.000 2.057 276 K HA -0.102 4.218 4.320 -0.001 0.000 0.207 276 K C 2.232 178.775 176.600 -0.096 0.000 1.049 276 K CA 0.847 57.121 56.287 -0.021 0.000 0.931 276 K CB -0.116 32.413 32.500 0.048 0.000 0.714 276 K HN 0.083 nan 8.250 nan 0.000 0.440 277 I N 0.966 121.427 120.570 -0.182 0.000 2.315 277 I HA -0.242 3.927 4.170 -0.001 0.000 0.248 277 I C 1.768 177.798 176.117 -0.146 0.000 1.117 277 I CA 0.996 62.161 61.300 -0.226 0.000 1.404 277 I CB -0.050 37.691 38.000 -0.432 0.000 1.071 277 I HN 0.170 nan 8.210 nan 0.000 0.419 278 L N 0.505 121.657 121.223 -0.120 0.000 2.591 278 L HA 0.068 4.407 4.340 -0.001 0.000 0.228 278 L C 1.366 178.204 176.870 -0.054 0.000 1.133 278 L CA -0.292 54.503 54.840 -0.075 0.000 0.880 278 L CB -0.465 41.556 42.059 -0.063 0.000 1.033 278 L HN 0.268 nan 8.230 nan 0.000 0.450 279 S N -1.349 114.317 115.700 -0.056 0.000 2.624 279 S HA 0.000 4.469 4.470 -0.001 0.000 0.263 279 S C 1.105 175.679 174.600 -0.044 0.000 1.287 279 S CA -0.473 57.704 58.200 -0.038 0.000 0.990 279 S CB 1.420 64.603 63.200 -0.028 0.000 0.950 279 S HN 0.276 nan 8.310 nan 0.000 0.561 280 E N 0.376 120.557 120.200 -0.032 0.000 2.085 280 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 280 E C 1.904 178.474 176.600 -0.050 0.000 0.994 280 E CA 1.509 57.889 56.400 -0.034 0.000 0.801 280 E CB -0.189 29.497 29.700 -0.022 0.000 0.743 280 E HN 0.870 nan 8.360 nan 0.000 0.453 281 E N -0.773 119.394 120.200 -0.056 0.000 2.106 281 E HA -0.120 4.229 4.350 -0.001 0.000 0.192 281 E C 1.981 178.496 176.600 -0.142 0.000 0.984 281 E CA 0.916 57.265 56.400 -0.084 0.000 0.806 281 E CB -0.174 29.488 29.700 -0.063 0.000 0.750 281 E HN 0.366 nan 8.360 nan 0.000 0.458 282 G N 0.969 109.695 108.800 -0.122 0.000 2.422 282 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.218 282 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.218 282 G C 1.598 176.413 174.900 -0.142 0.000 1.146 282 G CA 0.235 45.243 45.100 -0.154 0.000 0.769 282 G HN 0.088 nan 8.290 nan 0.000 0.547 283 R N 0.121 120.563 120.500 -0.098 0.000 2.115 283 R HA 0.125 4.465 4.340 -0.001 0.000 0.226 283 R C 2.347 178.601 176.300 -0.077 0.000 1.100 283 R CA 0.551 56.609 56.100 -0.070 0.000 0.980 283 R CB -0.792 29.480 30.300 -0.046 0.000 0.875 283 R HN 0.359 nan 8.270 nan 0.000 0.445 284 R N 1.172 121.615 120.500 -0.096 0.000 2.081 284 R HA -0.122 4.217 4.340 -0.001 0.000 0.235 284 R C 2.163 178.383 176.300 -0.133 0.000 1.131 284 R CA 1.585 57.628 56.100 -0.094 0.000 0.960 284 R CB 0.007 30.256 30.300 -0.085 0.000 0.856 284 R HN 0.314 nan 8.270 nan 0.000 0.436 285 Q N -0.424 119.217 119.800 -0.266 0.000 2.096 285 Q HA -0.208 4.131 4.340 -0.001 0.000 0.204 285 Q C 2.184 178.112 176.000 -0.119 0.000 0.982 285 Q CA 1.323 56.849 55.803 -0.462 0.000 0.850 285 Q CB 0.007 28.191 28.738 -0.923 0.000 0.901 285 Q HN 0.332 nan 8.270 nan 0.000 0.422 286 Q N -0.066 119.685 119.800 -0.082 0.000 2.124 286 Q HA -0.130 4.209 4.340 -0.001 0.000 0.202 286 Q C 2.076 178.084 176.000 0.014 0.000 0.977 286 Q CA 1.441 57.243 55.803 -0.001 0.000 0.850 286 Q CB -0.388 28.349 28.738 -0.002 0.000 0.901 286 Q HN 0.401 nan 8.270 nan 0.000 0.429 287 A N 1.465 124.283 122.820 -0.003 0.000 1.877 287 A HA -0.212 4.107 4.320 -0.001 0.000 0.216 287 A C 2.084 179.684 177.584 0.027 0.000 1.186 287 A CA 1.726 53.767 52.037 0.007 0.000 0.620 287 A CB -0.349 18.649 19.000 -0.003 0.000 0.822 287 A HN 0.299 nan 8.150 nan 0.000 0.443 288 K N -0.341 120.090 120.400 0.053 0.000 2.148 288 K HA 0.050 4.369 4.320 -0.001 0.000 0.204 288 K C 1.761 178.404 176.600 0.072 0.000 1.050 288 K CA 1.045 57.380 56.287 0.080 0.000 0.942 288 K CB -0.334 32.264 32.500 0.163 0.000 0.724 288 K HN 0.456 nan 8.250 nan 0.000 0.446 289 L N 1.210 122.493 121.223 0.100 0.000 2.131 289 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 289 L C 2.570 179.452 176.870 0.019 0.000 1.092 289 L CA 1.192 56.070 54.840 0.063 0.000 0.759 289 L CB -0.353 41.757 42.059 0.086 0.000 0.903 289 L HN 0.182 nan 8.230 nan 0.000 0.435 290 K N 0.525 120.936 120.400 0.019 0.000 2.097 290 K HA -0.194 4.126 4.320 -0.001 0.000 0.206 290 K C 1.869 178.469 176.600 -0.000 0.000 1.049 290 K CA 1.428 57.718 56.287 0.006 0.000 0.933 290 K CB 0.092 32.595 32.500 0.006 0.000 0.717 290 K HN 0.379 nan 8.250 nan 0.000 0.442 291 E N 0.483 120.684 120.200 0.002 0.000 2.107 291 E HA -0.146 4.203 4.350 -0.001 0.000 0.191 291 E C 2.047 178.637 176.600 -0.016 0.000 0.982 291 E CA 0.900 57.298 56.400 -0.004 0.000 0.809 291 E CB -0.014 29.686 29.700 0.000 0.000 0.756 291 E HN 0.297 nan 8.360 nan 0.000 0.459 292 L N 0.875 122.081 121.223 -0.028 0.000 2.141 292 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 292 L C 2.659 179.505 176.870 -0.040 0.000 1.094 292 L CA 0.764 55.572 54.840 -0.054 0.000 0.763 292 L CB -0.228 41.774 42.059 -0.096 0.000 0.908 292 L HN 0.118 nan 8.230 nan 0.000 0.437 293 Q N 0.676 120.460 119.800 -0.027 0.000 2.135 293 Q HA -0.188 4.151 4.340 -0.001 0.000 0.204 293 Q C 2.188 178.178 176.000 -0.016 0.000 0.981 293 Q CA 2.007 57.797 55.803 -0.021 0.000 0.856 293 Q CB -0.203 28.526 28.738 -0.015 0.000 0.902 293 Q HN 0.434 nan 8.270 nan 0.000 0.425 294 A N 0.109 122.921 122.820 -0.013 0.000 1.933 294 A HA -0.128 4.192 4.320 -0.001 0.000 0.218 294 A C 2.100 179.679 177.584 -0.008 0.000 1.175 294 A CA 1.488 53.519 52.037 -0.009 0.000 0.628 294 A CB -0.664 18.333 19.000 -0.006 0.000 0.814 294 A HN 0.489 nan 8.150 nan 0.000 0.444 295 I N -0.420 120.144 120.570 -0.011 0.000 2.252 295 I HA -0.230 3.940 4.170 -0.001 0.000 0.245 295 I C 2.974 179.087 176.117 -0.007 0.000 1.102 295 I CA 0.890 62.185 61.300 -0.007 0.000 1.385 295 I CB -0.429 37.565 38.000 -0.011 0.000 1.064 295 I HN 0.353 nan 8.210 nan 0.000 0.414 296 A N 0.942 123.754 122.820 -0.013 0.000 1.883 296 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 296 A C 2.213 179.793 177.584 -0.006 0.000 1.186 296 A CA 1.872 53.902 52.037 -0.010 0.000 0.624 296 A CB -0.665 18.325 19.000 -0.017 0.000 0.822 296 A HN 0.459 nan 8.150 nan 0.000 0.444 297 E N -0.833 119.363 120.200 -0.008 0.000 2.077 297 E HA -0.216 4.134 4.350 -0.001 0.000 0.193 297 E C 2.304 178.902 176.600 -0.003 0.000 0.989 297 E CA 1.180 57.576 56.400 -0.006 0.000 0.800 297 E CB -0.184 29.512 29.700 -0.007 0.000 0.746 297 E HN 0.533 nan 8.360 nan 0.000 0.452 298 R N 0.509 121.007 120.500 -0.002 0.000 2.105 298 R HA -0.091 4.249 4.340 -0.001 0.000 0.239 298 R C 2.171 178.472 176.300 0.002 0.000 1.135 298 R CA 0.964 57.064 56.100 -0.000 0.000 0.967 298 R CB -0.060 30.241 30.300 0.001 0.000 0.861 298 R HN 0.165 nan 8.270 nan 0.000 0.442 299 L N -1.174 120.051 121.223 0.003 0.000 2.492 299 L HA 0.170 4.509 4.340 -0.001 0.000 0.223 299 L C 1.055 177.928 176.870 0.004 0.000 1.132 299 L CA 0.490 55.333 54.840 0.005 0.000 0.850 299 L CB 0.178 42.242 42.059 0.009 0.000 0.966 299 L HN 0.496 nan 8.230 nan 0.000 0.454 300 G N 0.521 109.321 108.800 0.001 0.000 2.171 300 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.238 300 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.238 300 G C 0.077 174.977 174.900 0.001 0.000 1.039 300 G CA 0.059 45.160 45.100 0.000 0.000 0.759 300 G HN 0.472 nan 8.290 nan 0.000 0.501 301 C N -1.478 117.822 119.300 0.000 0.000 3.259 301 C HA 0.996 5.456 4.460 -0.001 0.000 0.328 301 C C 0.829 175.817 174.990 -0.003 0.000 1.425 301 C CA 0.099 59.118 59.018 0.001 0.000 1.465 301 C CB 1.478 29.222 27.740 0.005 0.000 1.890 301 C HN 1.363 nan 8.230 nan 0.000 0.450 302 T N -0.684 113.867 114.554 -0.004 0.000 2.881 302 T HA 0.406 4.755 4.350 -0.001 0.000 0.278 302 T C 0.765 175.457 174.700 -0.013 0.000 0.982 302 T CA -0.366 61.729 62.100 -0.010 0.000 0.989 302 T CB 0.872 69.734 68.868 -0.009 0.000 1.058 302 T HN 0.975 nan 8.240 nan 0.000 0.529 303 L N 1.648 122.858 121.223 -0.020 0.000 2.012 303 L HA 0.153 4.493 4.340 -0.001 0.000 0.210 303 L C -0.885 175.967 176.870 -0.029 0.000 1.073 303 L CA 1.677 56.498 54.840 -0.030 0.000 0.748 303 L CB -1.674 40.366 42.059 -0.032 0.000 0.891 303 L HN 0.551 nan 8.230 nan 0.000 0.431 304 P HA -0.175 nan 4.420 nan 0.000 0.217 304 P C 1.481 178.784 177.300 0.005 0.000 1.150 304 P CA 1.437 64.532 63.100 -0.008 0.000 0.832 304 P CB -0.032 31.667 31.700 -0.002 0.000 0.787 305 Q N -1.134 118.670 119.800 0.006 0.000 2.119 305 Q HA -0.139 4.200 4.340 -0.001 0.000 0.201 305 Q C 2.065 178.080 176.000 0.024 0.000 0.972 305 Q CA 0.939 56.752 55.803 0.017 0.000 0.847 305 Q CB -0.776 27.970 28.738 0.014 0.000 0.903 305 Q HN 0.187 nan 8.270 nan 0.000 0.433 306 L N 0.697 121.927 121.223 0.012 0.000 2.056 306 L HA -0.086 4.253 4.340 -0.001 0.000 0.207 306 L C 2.167 179.062 176.870 0.041 0.000 1.078 306 L CA 1.982 56.835 54.840 0.020 0.000 0.749 306 L CB -0.734 41.317 42.059 -0.014 0.000 0.901 306 L HN 0.107 nan 8.230 nan 0.000 0.433 307 A N -0.239 122.577 122.820 -0.008 0.000 1.877 307 A HA -0.165 4.154 4.320 -0.001 0.000 0.216 307 A C 2.266 179.908 177.584 0.097 0.000 1.186 307 A CA 2.132 54.155 52.037 -0.022 0.000 0.620 307 A CB -0.858 18.092 19.000 -0.082 0.000 0.822 307 A HN 0.510 nan 8.150 nan 0.000 0.443 308 I N -0.385 120.229 120.570 0.072 0.000 2.252 308 I HA -0.223 3.946 4.170 -0.001 0.000 0.245 308 I C 2.956 179.125 176.117 0.087 0.000 1.102 308 I CA 0.943 62.291 61.300 0.080 0.000 1.385 308 I CB -0.337 37.694 38.000 0.052 0.000 1.064 308 I HN 0.346 nan 8.210 nan 0.000 0.414 309 A N 0.195 123.064 122.820 0.083 0.000 1.933 309 A HA -0.276 4.044 4.320 -0.001 0.000 0.218 309 A C 2.114 179.753 177.584 0.093 0.000 1.175 309 A CA 1.484 53.561 52.037 0.065 0.000 0.628 309 A CB -1.220 17.814 19.000 0.058 0.000 0.814 309 A HN 0.670 nan 8.150 nan 0.000 0.444 310 W N 0.147 121.413 121.300 -0.058 0.000 2.338 310 W HA -0.254 4.405 4.660 -0.002 0.000 0.304 310 W C 2.212 178.698 176.519 -0.056 0.000 1.212 310 W CA 1.916 59.218 57.345 -0.071 0.000 1.264 310 W CB -0.633 28.757 29.460 -0.117 0.000 1.142 310 W HN 0.339 nan 8.180 nan 0.000 0.512 311 C N 0.169 119.545 119.300 0.127 0.000 2.419 311 C HA -0.125 4.334 4.460 -0.001 0.000 0.281 311 C C 2.479 177.470 174.990 0.003 0.000 1.336 311 C CA 0.973 60.006 59.018 0.025 0.000 1.770 311 C CB -1.467 26.346 27.740 0.122 0.000 1.929 311 C HN 0.317 nan 8.230 nan 0.000 0.509 312 L N 0.762 121.956 121.223 -0.048 0.000 2.607 312 L HA 0.076 4.416 4.340 -0.001 0.000 0.228 312 L C 2.593 179.386 176.870 -0.128 0.000 1.123 312 L CA 0.107 54.896 54.840 -0.086 0.000 0.890 312 L CB -0.482 41.534 42.059 -0.072 0.000 1.103 312 L HN 0.422 nan 8.230 nan 0.000 0.468 313 R N -0.021 120.374 120.500 -0.174 0.000 2.091 313 R HA -0.090 4.249 4.340 -0.001 0.000 0.238 313 R C 0.372 176.564 176.300 -0.179 0.000 1.136 313 R CA 1.047 57.040 56.100 -0.179 0.000 0.959 313 R CB -0.426 29.720 30.300 -0.256 0.000 0.856 313 R HN 0.233 nan 8.270 nan 0.000 0.437 314 N N 1.506 120.071 118.700 -0.224 0.000 2.479 314 N HA -0.026 4.713 4.740 -0.001 0.000 0.285 314 N C -0.365 175.021 175.510 -0.207 0.000 1.075 314 N CA -0.147 52.777 53.050 -0.211 0.000 0.967 314 N CB 1.628 39.970 38.487 -0.242 0.000 1.137 314 N HN 0.333 nan 8.380 nan 0.000 0.472 315 E N 1.397 121.479 120.200 -0.198 0.000 2.359 315 E HA 0.050 4.399 4.350 -0.001 0.000 0.187 315 E C 0.700 177.117 176.600 -0.304 0.000 1.081 315 E CA -0.197 56.074 56.400 -0.216 0.000 0.929 315 E CB -0.264 29.332 29.700 -0.172 0.000 1.086 315 E HN 0.779 nan 8.360 nan 0.000 0.462 316 G N 0.246 108.854 108.800 -0.321 0.000 2.744 316 G HA2 0.031 3.991 3.960 -0.001 0.000 0.211 316 G HA3 0.031 3.991 3.960 -0.001 0.000 0.211 316 G C 0.564 175.240 174.900 -0.374 0.000 1.146 316 G CA -0.116 44.742 45.100 -0.403 0.000 0.787 316 G HN 0.124 nan 8.290 nan 0.000 0.534 317 V N 1.603 121.332 119.914 -0.309 0.000 2.406 317 V HA 0.219 4.338 4.120 -0.001 0.000 0.272 317 V C 1.072 177.039 176.094 -0.212 0.000 1.043 317 V CA -0.064 62.083 62.300 -0.256 0.000 0.915 317 V CB 1.367 33.065 31.823 -0.208 0.000 0.988 317 V HN 0.215 nan 8.190 nan 0.000 0.466 318 S N 2.846 118.434 115.700 -0.186 0.000 2.377 318 S HA 0.005 4.474 4.470 -0.001 0.000 0.223 318 S C 0.799 175.312 174.600 -0.144 0.000 1.030 318 S CA 0.972 59.078 58.200 -0.157 0.000 0.970 318 S CB 0.148 63.276 63.200 -0.119 0.000 0.830 318 S HN 0.738 nan 8.310 nan 0.000 0.473 319 S N -0.232 115.397 115.700 -0.118 0.000 2.537 319 S HA 0.545 5.014 4.470 -0.001 0.000 0.271 319 S C -1.631 172.930 174.600 -0.065 0.000 1.148 319 S CA -0.671 57.459 58.200 -0.117 0.000 0.868 319 S CB 1.574 64.706 63.200 -0.114 0.000 1.115 319 S HN -0.050 nan 8.310 nan 0.000 0.461 320 V N 4.662 124.541 119.914 -0.059 0.000 2.384 320 V HA 0.467 4.586 4.120 -0.001 0.000 0.287 320 V C -0.339 175.763 176.094 0.012 0.000 1.020 320 V CA -0.640 61.665 62.300 0.009 0.000 0.850 320 V CB 1.308 33.145 31.823 0.025 0.000 0.987 320 V HN 0.787 nan 8.190 nan 0.000 0.436 321 L N 6.266 127.530 121.223 0.068 0.000 2.315 321 L HA 0.414 4.753 4.340 -0.001 0.000 0.283 321 L C -0.105 176.828 176.870 0.105 0.000 1.089 321 L CA -0.048 54.834 54.840 0.070 0.000 0.833 321 L CB 0.586 42.711 42.059 0.109 0.000 1.170 321 L HN 0.435 nan 8.230 nan 0.000 0.442 322 L N 2.624 123.887 121.223 0.067 0.000 2.421 322 L HA 0.659 4.998 4.340 -0.001 0.000 0.263 322 L C 0.669 177.607 176.870 0.113 0.000 1.122 322 L CA -0.395 54.498 54.840 0.088 0.000 0.804 322 L CB 1.151 43.245 42.059 0.060 0.000 1.150 322 L HN 0.627 nan 8.230 nan 0.000 0.457 323 G N 0.365 109.238 108.800 0.121 0.000 2.591 323 G HA2 0.756 4.715 3.960 -0.001 0.000 0.306 323 G HA3 0.756 4.715 3.960 -0.001 0.000 0.306 323 G C -1.706 173.253 174.900 0.097 0.000 1.334 323 G CA -0.357 44.816 45.100 0.122 0.000 0.981 323 G HN 0.800 nan 8.290 nan 0.000 0.491 324 A N 0.804 123.687 122.820 0.105 0.000 2.540 324 A HA 0.675 4.994 4.320 -0.001 0.000 0.297 324 A C 0.491 178.129 177.584 0.090 0.000 1.056 324 A CA 0.205 52.294 52.037 0.088 0.000 0.700 324 A CB 1.248 20.309 19.000 0.102 0.000 1.280 324 A HN 1.674 nan 8.150 nan 0.000 0.398 325 S N 0.569 116.298 115.700 0.048 0.000 2.535 325 S HA 0.228 4.698 4.470 -0.001 0.000 0.214 325 S C 0.350 174.979 174.600 0.048 0.000 0.980 325 S CA 0.662 58.885 58.200 0.037 0.000 0.907 325 S CB -0.562 62.637 63.200 -0.001 0.000 0.790 325 S HN 1.431 nan 8.310 nan 0.000 0.510 326 N N -0.777 117.958 118.700 0.058 0.000 2.825 326 N HA 0.645 5.384 4.740 -0.001 0.000 0.253 326 N C 0.340 175.904 175.510 0.091 0.000 1.426 326 N CA -0.363 52.728 53.050 0.068 0.000 0.851 326 N CB 0.714 39.224 38.487 0.039 0.000 1.470 326 N HN -0.054 nan 8.380 nan 0.000 0.517 327 A N -0.349 122.546 122.820 0.126 0.000 2.015 327 A HA -0.129 4.191 4.320 -0.001 0.000 0.219 327 A C 1.745 179.383 177.584 0.090 0.000 1.163 327 A CA 1.598 53.720 52.037 0.142 0.000 0.646 327 A CB -0.916 18.245 19.000 0.269 0.000 0.806 327 A HN 0.843 nan 8.150 nan 0.000 0.448 328 E N -0.149 120.090 120.200 0.065 0.000 2.077 328 E HA -0.245 4.104 4.350 -0.001 0.000 0.193 328 E C 2.147 178.766 176.600 0.033 0.000 0.989 328 E CA 1.383 57.807 56.400 0.040 0.000 0.800 328 E CB -0.142 29.569 29.700 0.018 0.000 0.746 328 E HN 0.783 nan 8.360 nan 0.000 0.452 329 Q N 0.143 119.962 119.800 0.032 0.000 2.050 329 Q HA -0.183 4.156 4.340 -0.001 0.000 0.202 329 Q C 2.378 178.403 176.000 0.042 0.000 0.980 329 Q CA 1.213 57.033 55.803 0.028 0.000 0.840 329 Q CB -0.197 28.556 28.738 0.026 0.000 0.898 329 Q HN 0.253 nan 8.270 nan 0.000 0.424 330 L N 0.354 121.611 121.223 0.057 0.000 2.017 330 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 330 L C 2.118 179.018 176.870 0.051 0.000 1.073 330 L CA 1.752 56.630 54.840 0.064 0.000 0.745 330 L CB -0.388 41.719 42.059 0.080 0.000 0.894 330 L HN 0.226 nan 8.230 nan 0.000 0.432 331 M N -0.702 118.926 119.600 0.046 0.000 2.159 331 M HA -0.190 4.289 4.480 -0.001 0.000 0.263 331 M C 2.212 178.531 176.300 0.032 0.000 1.063 331 M CA 1.514 56.837 55.300 0.038 0.000 1.110 331 M CB -1.280 31.343 32.600 0.039 0.000 1.374 331 M HN 0.465 nan 8.290 nan 0.000 0.411 332 E N 0.615 120.832 120.200 0.029 0.000 2.051 332 E HA -0.195 4.154 4.350 -0.001 0.000 0.192 332 E C 1.695 178.309 176.600 0.025 0.000 0.991 332 E CA 1.444 57.857 56.400 0.021 0.000 0.799 332 E CB -0.020 29.689 29.700 0.015 0.000 0.748 332 E HN 0.633 nan 8.360 nan 0.000 0.449 333 N N 0.256 118.974 118.700 0.031 0.000 2.104 333 N HA -0.165 4.574 4.740 -0.001 0.000 0.190 333 N C 2.045 177.576 175.510 0.036 0.000 1.024 333 N CA 1.251 54.322 53.050 0.034 0.000 0.853 333 N CB -0.154 38.359 38.487 0.043 0.000 1.008 333 N HN 0.204 nan 8.380 nan 0.000 0.424 334 I N 0.801 121.395 120.570 0.040 0.000 2.454 334 I HA -0.143 4.026 4.170 -0.001 0.000 0.254 334 I C 2.350 178.492 176.117 0.041 0.000 1.156 334 I CA 0.719 62.047 61.300 0.046 0.000 1.433 334 I CB -0.473 37.557 38.000 0.049 0.000 1.082 334 I HN 0.225 nan 8.210 nan 0.000 0.432 335 G N 0.426 109.244 108.800 0.030 0.000 2.625 335 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.214 335 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.214 335 G C 1.789 176.704 174.900 0.024 0.000 1.132 335 G CA 0.628 45.742 45.100 0.023 0.000 0.782 335 G HN 0.479 nan 8.290 nan 0.000 0.538 336 A N 0.907 123.743 122.820 0.028 0.000 2.019 336 A HA 0.013 4.332 4.320 -0.001 0.000 0.219 336 A C 2.266 179.867 177.584 0.027 0.000 1.164 336 A CA 0.922 52.975 52.037 0.028 0.000 0.644 336 A CB -0.282 18.736 19.000 0.031 0.000 0.805 336 A HN 0.416 nan 8.150 nan 0.000 0.449 337 I N -0.837 119.753 120.570 0.034 0.000 2.264 337 I HA -0.305 3.864 4.170 -0.001 0.000 0.248 337 I C 2.367 178.500 176.117 0.026 0.000 1.111 337 I CA 1.427 62.751 61.300 0.039 0.000 1.382 337 I CB -0.275 37.771 38.000 0.077 0.000 1.060 337 I HN 0.305 nan 8.210 nan 0.000 0.418 338 Q N -0.152 119.660 119.800 0.020 0.000 2.435 338 Q HA -0.035 4.304 4.340 -0.001 0.000 0.207 338 Q C 2.045 178.052 176.000 0.012 0.000 0.956 338 Q CA 0.692 56.503 55.803 0.012 0.000 0.917 338 Q CB -0.073 28.670 28.738 0.008 0.000 0.997 338 Q HN 0.372 nan 8.270 nan 0.000 0.497 339 V N -0.244 119.680 119.914 0.016 0.000 2.788 339 V HA -0.123 3.996 4.120 -0.001 0.000 0.251 339 V C 1.890 177.995 176.094 0.018 0.000 1.068 339 V CA 0.800 63.111 62.300 0.019 0.000 1.090 339 V CB -0.376 31.462 31.823 0.025 0.000 0.710 339 V HN 0.335 nan 8.190 nan 0.000 0.467 340 L N 0.271 121.502 121.223 0.014 0.000 1.989 340 L HA -0.137 4.202 4.340 -0.001 0.000 0.211 340 L C -0.017 176.854 176.870 0.003 0.000 1.071 340 L CA 1.963 56.807 54.840 0.006 0.000 0.749 340 L CB -1.637 40.420 42.059 -0.004 0.000 0.890 340 L HN 0.354 nan 8.230 nan 0.000 0.431 341 P HA -0.174 nan 4.420 nan 0.000 0.224 341 P C 0.844 178.146 177.300 0.004 0.000 1.142 341 P CA 1.412 64.513 63.100 0.001 0.000 0.778 341 P CB -0.006 31.695 31.700 0.002 0.000 0.764 342 K N -1.417 118.988 120.400 0.009 0.000 2.360 342 K HA 0.186 4.505 4.320 -0.001 0.000 0.196 342 K C 0.533 177.145 176.600 0.019 0.000 1.049 342 K CA -0.071 56.223 56.287 0.012 0.000 1.049 342 K CB 0.227 32.735 32.500 0.013 0.000 0.881 342 K HN 0.145 nan 8.250 nan 0.000 0.542 343 L N 3.534 124.770 121.223 0.021 0.000 2.376 343 L HA 0.055 4.395 4.340 -0.001 0.000 0.250 343 L C 0.512 177.395 176.870 0.023 0.000 1.335 343 L CA -0.472 54.388 54.840 0.033 0.000 1.214 343 L CB -0.782 41.299 42.059 0.036 0.000 1.395 343 L HN 0.141 nan 8.230 nan 0.000 0.424 344 S N -0.644 115.071 115.700 0.024 0.000 2.617 344 S HA 0.130 4.600 4.470 -0.001 0.000 0.259 344 S C 1.371 175.988 174.600 0.028 0.000 1.301 344 S CA -0.471 57.739 58.200 0.018 0.000 0.984 344 S CB 1.336 64.544 63.200 0.013 0.000 0.954 344 S HN 0.416 nan 8.310 nan 0.000 0.572 345 S N 1.143 116.857 115.700 0.022 0.000 2.382 345 S HA -0.101 4.368 4.470 -0.001 0.000 0.228 345 S C 2.170 176.808 174.600 0.063 0.000 1.027 345 S CA 1.474 59.696 58.200 0.036 0.000 0.991 345 S CB -0.743 62.470 63.200 0.021 0.000 0.823 345 S HN 0.725 nan 8.310 nan 0.000 0.469 346 S N 1.592 117.314 115.700 0.036 0.000 2.356 346 S HA -0.010 4.460 4.470 -0.001 0.000 0.223 346 S C 1.824 176.468 174.600 0.074 0.000 1.032 346 S CA 0.876 59.096 58.200 0.032 0.000 1.005 346 S CB -0.349 62.851 63.200 -0.000 0.000 0.867 346 S HN 0.334 nan 8.310 nan 0.000 0.449 347 I N 1.602 122.209 120.570 0.062 0.000 2.163 347 I HA -0.114 4.055 4.170 -0.001 0.000 0.243 347 I C 2.334 178.513 176.117 0.104 0.000 1.085 347 I CA 1.111 62.453 61.300 0.070 0.000 1.347 347 I CB -1.601 36.434 38.000 0.057 0.000 1.044 347 I HN 0.151 nan 8.210 nan 0.000 0.408 348 V N 0.689 120.673 119.914 0.117 0.000 2.295 348 V HA -0.299 3.821 4.120 -0.001 0.000 0.246 348 V C 2.658 178.838 176.094 0.144 0.000 1.049 348 V CA 2.073 64.463 62.300 0.149 0.000 1.024 348 V CB -1.085 30.801 31.823 0.104 0.000 0.648 348 V HN 0.487 nan 8.190 nan 0.000 0.447 349 H N 0.372 119.469 119.070 0.044 0.000 2.387 349 H HA -0.175 4.381 4.556 -0.001 0.000 0.299 349 H C 2.365 177.707 175.328 0.023 0.000 1.090 349 H CA 2.137 58.202 56.048 0.028 0.000 1.332 349 H CB 0.113 29.883 29.762 0.013 0.000 1.386 349 H HN 0.612 nan 8.280 nan 0.000 0.516 350 E N 0.175 120.512 120.200 0.229 0.000 2.110 350 E HA -0.108 4.241 4.350 -0.001 0.000 0.193 350 E C 2.505 179.136 176.600 0.051 0.000 0.988 350 E CA 1.031 57.519 56.400 0.147 0.000 0.804 350 E CB 0.014 29.770 29.700 0.094 0.000 0.745 350 E HN 0.516 nan 8.360 nan 0.000 0.458 351 I N 1.228 121.819 120.570 0.035 0.000 2.315 351 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 351 I C 1.896 177.979 176.117 -0.057 0.000 1.117 351 I CA 0.852 62.133 61.300 -0.031 0.000 1.404 351 I CB -0.217 37.767 38.000 -0.027 0.000 1.071 351 I HN 0.086 nan 8.210 nan 0.000 0.419 352 D N 0.605 120.984 120.400 -0.035 0.000 2.144 352 D HA -0.119 4.521 4.640 -0.001 0.000 0.199 352 D C 2.372 178.609 176.300 -0.105 0.000 0.984 352 D CA 1.220 55.174 54.000 -0.077 0.000 0.834 352 D CB 0.010 40.727 40.800 -0.138 0.000 0.955 352 D HN 0.197 nan 8.370 nan 0.000 0.465 353 S N 0.422 116.056 115.700 -0.109 0.000 2.368 353 S HA -0.080 4.390 4.470 -0.001 0.000 0.225 353 S C 2.210 176.796 174.600 -0.024 0.000 1.030 353 S CA 0.510 58.674 58.200 -0.060 0.000 0.999 353 S CB -0.019 63.188 63.200 0.012 0.000 0.844 353 S HN 0.279 nan 8.310 nan 0.000 0.459 354 I N 1.228 121.784 120.570 -0.024 0.000 2.202 354 I HA -0.146 4.024 4.170 -0.001 0.000 0.242 354 I C 2.055 178.166 176.117 -0.009 0.000 1.091 354 I CA 1.087 62.378 61.300 -0.016 0.000 1.368 354 I CB -0.367 37.615 38.000 -0.030 0.000 1.058 354 I HN 0.219 nan 8.210 nan 0.000 0.410 355 L N 0.468 121.666 121.223 -0.042 0.000 2.056 355 L HA -0.050 4.289 4.340 -0.001 0.000 0.207 355 L C 1.821 178.705 176.870 0.024 0.000 1.078 355 L CA 1.109 55.938 54.840 -0.018 0.000 0.749 355 L CB -1.050 40.935 42.059 -0.124 0.000 0.901 355 L HN 0.529 nan 8.230 nan 0.000 0.433 356 G N 1.056 109.853 108.800 -0.006 0.000 2.203 356 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.263 356 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.263 356 G C 0.293 175.206 174.900 0.022 0.000 1.012 356 G CA 0.744 45.846 45.100 0.003 0.000 0.749 356 G HN 0.631 nan 8.290 nan 0.000 0.512 357 N N -0.451 118.264 118.700 0.025 0.000 2.291 357 N HA 0.112 4.851 4.740 -0.001 0.000 0.244 357 N C 0.270 175.802 175.510 0.037 0.000 1.216 357 N CA -0.117 52.966 53.050 0.054 0.000 0.879 357 N CB 0.332 38.875 38.487 0.093 0.000 1.167 357 N HN 0.474 nan 8.380 nan 0.000 0.515 358 K N 2.732 123.121 120.400 -0.018 0.000 2.419 358 K HA 0.098 4.417 4.320 -0.001 0.000 0.282 358 K C -1.861 174.678 176.600 -0.101 0.000 1.056 358 K CA -0.938 55.322 56.287 -0.045 0.000 1.035 358 K CB 0.480 32.914 32.500 -0.110 0.000 0.921 358 K HN 0.169 nan 8.250 nan 0.000 0.472 359 P HA -0.035 nan 4.420 nan 0.000 0.272 359 P C -1.045 176.226 177.300 -0.048 0.000 1.240 359 P CA -0.000 63.128 63.100 0.046 0.000 0.791 359 P CB 0.341 32.093 31.700 0.085 0.000 0.978 360 Y N -0.486 119.824 120.300 0.017 0.000 2.320 360 Y HA 0.270 4.819 4.550 -0.001 0.000 0.334 360 Y C 1.293 177.197 175.900 0.007 0.000 1.055 360 Y CA 0.114 58.221 58.100 0.011 0.000 1.143 360 Y CB 1.100 39.567 38.460 0.011 0.000 1.193 360 Y HN 0.255 nan 8.280 nan 0.000 0.477 361 S N 0.000 115.771 115.700 0.119 0.000 2.498 361 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 361 S CA 0.000 58.242 58.200 0.070 0.000 1.107 361 S CB 0.000 63.216 63.200 0.027 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517