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 3eb3_1_A DATA FIRST_RESID 35 DATA SEQUENCE MLQFYRNLGK SGLRVSCLGL GTWVTFGGQI TDEMAEHLMT LAYDNGINLF DATA SEQUENCE DTAEVYAAGK AEVVLGNIIK KKGWRRSSLV ITTKIFAGGK 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 LGNKPY 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 0.000 176.297 176.300 -0.006 0.000 1.140 35 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 35 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 36 L N 3.109 124.331 121.223 -0.002 0.000 2.380 36 L HA 0.454 4.794 4.340 -0.001 0.000 0.273 36 L C -0.417 176.463 176.870 0.015 0.000 1.138 36 L CA 0.758 55.595 54.840 -0.005 0.000 0.832 36 L CB 0.912 42.971 42.059 -0.000 0.000 1.124 36 L HN 0.242 nan 8.230 nan 0.000 0.454 37 Q N 5.065 124.867 119.800 0.004 0.000 2.400 37 Q HA 0.097 4.436 4.340 -0.001 0.000 0.255 37 Q C 0.434 176.445 176.000 0.019 0.000 1.008 37 Q CA -0.230 55.595 55.803 0.036 0.000 0.841 37 Q CB 1.112 29.866 28.738 0.027 0.000 1.220 37 Q HN 0.810 nan 8.270 nan 0.000 0.474 38 F N 2.356 122.232 119.950 -0.123 0.000 2.120 38 F HA -0.227 4.299 4.527 -0.002 0.000 0.300 38 F C -0.094 175.469 175.800 -0.394 0.000 1.095 38 F CA 1.533 59.361 58.000 -0.286 0.000 1.249 38 F CB 0.306 39.066 39.000 -0.401 0.000 0.995 38 F HN 0.441 nan 8.300 nan 0.000 0.480 39 Y N 1.635 121.971 120.300 0.061 0.000 2.360 39 Y HA 0.502 5.051 4.550 -0.001 0.000 0.337 39 Y C 0.083 175.951 175.900 -0.053 0.000 1.039 39 Y CA -1.136 56.948 58.100 -0.026 0.000 1.109 39 Y CB 0.889 39.382 38.460 0.057 0.000 1.201 39 Y HN -0.100 nan 8.280 nan 0.000 0.458 40 R N 0.904 121.443 120.500 0.065 0.000 2.764 40 R HA 0.444 4.783 4.340 -0.001 0.000 0.270 40 R C -1.663 174.633 176.300 -0.007 0.000 1.014 40 R CA -1.088 55.015 56.100 0.005 0.000 0.904 40 R CB 0.757 31.017 30.300 -0.067 0.000 1.236 40 R HN 0.605 nan 8.270 nan 0.000 0.466 41 N N 0.292 118.983 118.700 -0.016 0.000 2.518 41 N HA 0.128 4.867 4.740 -0.001 0.000 0.266 41 N C -0.484 174.992 175.510 -0.056 0.000 1.196 41 N CA -0.432 52.602 53.050 -0.027 0.000 0.947 41 N CB 0.436 38.919 38.487 -0.006 0.000 1.098 41 N HN 0.421 nan 8.380 nan 0.000 0.450 42 L N 2.888 124.061 121.223 -0.084 0.000 2.385 42 L HA 0.350 4.689 4.340 -0.001 0.000 0.285 42 L C 1.011 177.831 176.870 -0.082 0.000 1.125 42 L CA 0.781 55.562 54.840 -0.099 0.000 0.890 42 L CB -1.174 40.807 42.059 -0.130 0.000 1.251 42 L HN 0.800 nan 8.230 nan 0.000 0.445 43 G N 4.600 113.382 108.800 -0.029 0.000 2.547 43 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.271 43 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.271 43 G C 0.684 175.686 174.900 0.170 0.000 1.209 43 G CA 0.346 45.513 45.100 0.112 0.000 0.959 43 G HN 0.599 nan 8.290 nan 0.000 0.563 44 K N 0.948 121.394 120.400 0.078 0.000 2.404 44 K HA 0.275 4.594 4.320 -0.001 0.000 0.194 44 K C 1.804 178.383 176.600 -0.036 0.000 1.023 44 K CA 0.700 56.988 56.287 0.002 0.000 1.094 44 K CB 0.147 32.566 32.500 -0.135 0.000 0.841 44 K HN 0.730 nan 8.250 nan 0.000 0.523 45 S N -0.664 114.988 115.700 -0.080 0.000 2.606 45 S HA 0.073 4.542 4.470 -0.001 0.000 0.257 45 S C 1.283 175.828 174.600 -0.092 0.000 1.327 45 S CA -0.148 57.977 58.200 -0.124 0.000 0.984 45 S CB 1.155 64.162 63.200 -0.322 0.000 0.941 45 S HN 0.223 nan 8.310 nan 0.000 0.576 46 G N -0.721 108.044 108.800 -0.059 0.000 2.985 46 G HA2 0.212 4.171 3.960 -0.001 0.000 0.209 46 G HA3 0.212 4.171 3.960 -0.001 0.000 0.209 46 G C 0.140 175.024 174.900 -0.026 0.000 1.165 46 G CA -0.285 44.811 45.100 -0.006 0.000 0.776 46 G HN 0.616 nan 8.290 nan 0.000 0.541 47 L N 2.167 123.299 121.223 -0.151 0.000 2.433 47 L HA 0.354 4.693 4.340 -0.001 0.000 0.275 47 L C -0.063 176.766 176.870 -0.068 0.000 1.128 47 L CA -0.562 54.201 54.840 -0.129 0.000 0.875 47 L CB 0.302 42.141 42.059 -0.366 0.000 1.171 47 L HN -0.055 nan 8.230 nan 0.000 0.463 48 R N 5.355 125.850 120.500 -0.008 0.000 2.229 48 R HA 0.584 4.923 4.340 -0.001 0.000 0.328 48 R C -0.838 175.497 176.300 0.059 0.000 1.009 48 R CA -0.496 55.614 56.100 0.016 0.000 0.864 48 R CB 1.315 31.617 30.300 0.003 0.000 1.085 48 R HN 0.571 nan 8.270 nan 0.000 0.453 49 V N -1.032 118.924 119.914 0.070 0.000 3.001 49 V HA 0.588 4.707 4.120 -0.001 0.000 0.314 49 V C 0.293 176.419 176.094 0.054 0.000 1.099 49 V CA -1.123 61.224 62.300 0.077 0.000 0.989 49 V CB 2.035 33.852 31.823 -0.010 0.000 1.040 49 V HN 0.773 nan 8.190 nan 0.000 0.434 50 S N 0.840 116.510 115.700 -0.050 0.000 2.576 50 S HA 0.104 4.573 4.470 -0.001 0.000 0.276 50 S C 1.350 175.604 174.600 -0.578 0.000 1.339 50 S CA -0.018 57.845 58.200 -0.561 0.000 1.039 50 S CB 0.625 63.499 63.200 -0.543 0.000 0.902 50 S HN 1.935 nan 8.310 nan 0.000 0.516 51 C N 1.936 120.743 119.300 -0.821 0.000 2.430 51 C HA 0.269 4.728 4.460 -0.001 0.000 0.288 51 C C 0.549 175.305 174.990 -0.392 0.000 1.448 51 C CA -0.499 58.210 59.018 -0.514 0.000 1.784 51 C CB -1.871 25.576 27.740 -0.488 0.000 1.776 51 C HN 0.705 nan 8.230 nan 0.000 0.547 52 L N 0.647 121.596 121.223 -0.456 0.000 2.408 52 L HA 0.720 5.059 4.340 -0.001 0.000 0.268 52 L C 0.429 177.151 176.870 -0.247 0.000 0.986 52 L CA 0.075 54.758 54.840 -0.262 0.000 0.820 52 L CB 1.812 43.760 42.059 -0.185 0.000 1.303 52 L HN 0.318 nan 8.230 nan 0.000 0.411 53 G N 1.767 110.456 108.800 -0.185 0.000 2.685 53 G HA2 0.697 4.656 3.960 -0.001 0.000 0.298 53 G HA3 0.697 4.656 3.960 -0.001 0.000 0.298 53 G C -2.014 172.771 174.900 -0.191 0.000 1.277 53 G CA -0.539 44.413 45.100 -0.248 0.000 0.986 53 G HN 0.328 nan 8.290 nan 0.000 0.487 54 L N 0.792 121.852 121.223 -0.272 0.000 2.349 54 L HA 0.782 5.121 4.340 -0.001 0.000 0.278 54 L C 0.473 177.348 176.870 0.009 0.000 0.996 54 L CA -0.355 54.449 54.840 -0.060 0.000 0.825 54 L CB 1.361 43.462 42.059 0.070 0.000 1.243 54 L HN 0.745 nan 8.230 nan 0.000 0.412 55 G N 1.494 110.321 108.800 0.045 0.000 2.511 55 G HA2 0.475 4.434 3.960 -0.001 0.000 0.316 55 G HA3 0.475 4.434 3.960 -0.001 0.000 0.316 55 G C 0.236 175.103 174.900 -0.056 0.000 1.210 55 G CA 0.224 45.351 45.100 0.045 0.000 0.969 55 G HN 0.744 nan 8.290 nan 0.000 0.492 56 T N -3.768 110.745 114.554 -0.067 0.000 3.091 56 T HA 0.086 4.435 4.350 -0.001 0.000 0.277 56 T C 0.073 174.777 174.700 0.007 0.000 0.996 56 T CA -0.503 61.481 62.100 -0.194 0.000 0.897 56 T CB -0.105 68.521 68.868 -0.403 0.000 1.109 56 T HN 0.407 nan 8.240 nan 0.000 0.534 57 W N 2.928 123.979 121.300 -0.415 0.000 2.251 57 W HA 0.403 5.062 4.660 -0.002 0.000 0.327 57 W C 0.845 177.196 176.519 -0.281 0.000 1.361 57 W CA 0.034 56.878 57.345 -0.835 0.000 1.234 57 W CB 0.042 28.967 29.460 -0.891 0.000 1.212 57 W HN 0.135 nan 8.180 nan 0.000 0.557 58 V N 2.130 121.766 119.914 -0.463 0.000 0.473 58 V HA -0.505 3.614 4.120 -0.001 0.000 0.092 58 V C 2.022 178.029 176.094 -0.145 0.000 2.433 58 V CA 3.066 65.103 62.300 -0.439 0.000 3.661 58 V CB -2.319 29.030 31.823 -0.791 0.000 0.941 58 V HN 0.815 nan 8.190 nan 0.000 0.987 59 T N -1.291 113.240 114.554 -0.040 0.000 2.612 59 T HA 0.018 4.368 4.350 -0.001 0.000 0.259 59 T C 0.585 175.409 174.700 0.207 0.000 1.065 59 T CA 1.469 63.629 62.100 0.100 0.000 1.167 59 T CB -0.429 68.566 68.868 0.213 0.000 0.863 59 T HN 0.319 nan 8.240 nan 0.000 0.407 60 F N 3.127 123.108 119.950 0.051 0.000 2.602 60 F HA 0.421 4.947 4.527 -0.002 0.000 0.385 60 F C 1.911 177.766 175.800 0.091 0.000 1.063 60 F CA 0.301 58.354 58.000 0.088 0.000 1.233 60 F CB -0.567 38.513 39.000 0.134 0.000 1.067 60 F HN 0.655 nan 8.300 nan 0.000 0.564 61 G N 2.159 111.059 108.800 0.167 0.000 2.180 61 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.263 61 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.263 61 G C 0.751 175.716 174.900 0.109 0.000 0.989 61 G CA 0.511 45.690 45.100 0.132 0.000 0.692 61 G HN 1.264 nan 8.290 nan 0.000 0.526 62 G N -1.438 107.415 108.800 0.088 0.000 2.573 62 G HA2 0.335 4.294 3.960 -0.001 0.000 0.178 62 G HA3 0.335 4.294 3.960 -0.001 0.000 0.178 62 G C 0.963 175.869 174.900 0.011 0.000 1.706 62 G CA 1.153 46.289 45.100 0.060 0.000 0.760 62 G HN 0.519 nan 8.290 nan 0.000 0.778 63 Q N 0.245 120.032 119.800 -0.022 0.000 2.170 63 Q HA 0.045 4.384 4.340 -0.001 0.000 0.203 63 Q C 1.087 177.067 176.000 -0.033 0.000 0.976 63 Q CA 0.915 56.683 55.803 -0.059 0.000 0.858 63 Q CB -0.286 28.380 28.738 -0.121 0.000 0.907 63 Q HN 0.613 nan 8.270 nan 0.000 0.433 64 I N -1.625 118.930 120.570 -0.024 0.000 2.863 64 I HA 0.468 4.637 4.170 -0.001 0.000 0.311 64 I C 0.060 176.145 176.117 -0.054 0.000 1.026 64 I CA -1.052 60.227 61.300 -0.034 0.000 1.077 64 I CB 1.822 39.793 38.000 -0.047 0.000 1.262 64 I HN -0.125 nan 8.210 nan 0.000 0.461 65 T N -0.696 113.827 114.554 -0.052 0.000 2.868 65 T HA 0.174 4.523 4.350 -0.001 0.000 0.292 65 T C 0.533 175.172 174.700 -0.102 0.000 1.028 65 T CA -0.276 61.791 62.100 -0.056 0.000 1.059 65 T CB 0.998 69.844 68.868 -0.036 0.000 0.991 65 T HN 0.656 nan 8.240 nan 0.000 0.531 66 D N 0.928 121.276 120.400 -0.087 0.000 2.178 66 D HA -0.058 4.581 4.640 -0.001 0.000 0.201 66 D C 1.890 178.127 176.300 -0.105 0.000 0.980 66 D CA 1.168 55.100 54.000 -0.112 0.000 0.842 66 D CB -0.148 40.616 40.800 -0.060 0.000 0.948 66 D HN 0.715 nan 8.370 nan 0.000 0.472 67 E N 0.021 120.181 120.200 -0.067 0.000 2.051 67 E HA -0.135 4.214 4.350 -0.001 0.000 0.192 67 E C 1.873 178.457 176.600 -0.027 0.000 0.991 67 E CA 0.662 57.036 56.400 -0.043 0.000 0.799 67 E CB -0.249 29.429 29.700 -0.037 0.000 0.748 67 E HN 0.184 nan 8.360 nan 0.000 0.449 68 M N 0.451 120.026 119.600 -0.041 0.000 2.175 68 M HA 0.008 4.487 4.480 -0.001 0.000 0.264 68 M C 1.943 178.218 176.300 -0.040 0.000 1.063 68 M CA 1.695 56.993 55.300 -0.003 0.000 1.119 68 M CB -0.350 32.241 32.600 -0.015 0.000 1.377 68 M HN 0.089 nan 8.290 nan 0.000 0.415 69 A N -0.434 122.252 122.820 -0.224 0.000 1.902 69 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 69 A C 2.170 179.638 177.584 -0.194 0.000 1.181 69 A CA 1.975 53.696 52.037 -0.527 0.000 0.623 69 A CB -0.990 17.353 19.000 -1.095 0.000 0.818 69 A HN 0.694 nan 8.150 nan 0.000 0.443 70 E N -1.163 118.991 120.200 -0.077 0.000 2.051 70 E HA -0.299 4.050 4.350 -0.001 0.000 0.192 70 E C 1.930 178.622 176.600 0.153 0.000 0.991 70 E CA 1.510 57.938 56.400 0.045 0.000 0.799 70 E CB -0.249 29.458 29.700 0.012 0.000 0.748 70 E HN 0.788 nan 8.360 nan 0.000 0.449 71 H N 0.513 119.611 119.070 0.046 0.000 2.321 71 H HA -0.080 4.476 4.556 -0.001 0.000 0.300 71 H C 2.080 177.492 175.328 0.140 0.000 1.087 71 H CA 1.858 57.957 56.048 0.085 0.000 1.319 71 H CB -0.302 29.488 29.762 0.047 0.000 1.379 71 H HN 0.136 nan 8.280 nan 0.000 0.501 72 L N -0.572 120.696 121.223 0.075 0.000 2.012 72 L HA -0.211 4.128 4.340 -0.001 0.000 0.210 72 L C 2.776 179.773 176.870 0.212 0.000 1.073 72 L CA 1.849 56.744 54.840 0.091 0.000 0.748 72 L CB -0.463 41.711 42.059 0.191 0.000 0.891 72 L HN 0.395 nan 8.230 nan 0.000 0.431 73 M N -0.672 119.123 119.600 0.326 0.000 2.175 73 M HA -0.176 4.303 4.480 -0.001 0.000 0.264 73 M C 2.194 178.714 176.300 0.367 0.000 1.063 73 M CA 1.783 57.334 55.300 0.418 0.000 1.119 73 M CB -0.093 32.740 32.600 0.388 0.000 1.377 73 M HN 0.127 nan 8.290 nan 0.000 0.415 74 T N 1.414 116.191 114.554 0.372 0.000 2.708 74 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 74 T C 1.717 176.564 174.700 0.245 0.000 1.037 74 T CA 1.622 63.973 62.100 0.419 0.000 1.146 74 T CB -0.440 68.639 68.868 0.351 0.000 0.865 74 T HN 0.384 nan 8.240 nan 0.000 0.435 75 L N 0.715 121.989 121.223 0.085 0.000 2.042 75 L HA -0.147 4.192 4.340 -0.001 0.000 0.210 75 L C 3.042 179.971 176.870 0.098 0.000 1.076 75 L CA 1.331 56.184 54.840 0.023 0.000 0.749 75 L CB -0.725 41.259 42.059 -0.124 0.000 0.893 75 L HN 0.257 nan 8.230 nan 0.000 0.432 76 A N -0.622 122.299 122.820 0.168 0.000 1.845 76 A HA -0.303 4.016 4.320 -0.001 0.000 0.215 76 A C 2.197 179.894 177.584 0.188 0.000 1.195 76 A CA 1.757 53.909 52.037 0.191 0.000 0.616 76 A CB -1.106 18.080 19.000 0.310 0.000 0.832 76 A HN 0.430 nan 8.150 nan 0.000 0.443 77 Y N 1.234 121.598 120.300 0.107 0.000 2.114 77 Y HA -0.269 4.280 4.550 -0.001 0.000 0.282 77 Y C 1.826 177.689 175.900 -0.063 0.000 1.165 77 Y CA 2.315 60.367 58.100 -0.080 0.000 1.148 77 Y CB -0.197 37.873 38.460 -0.649 0.000 0.972 77 Y HN 0.377 nan 8.280 nan 0.000 0.504 78 D N -0.388 120.085 120.400 0.122 0.000 2.263 78 D HA -0.156 4.483 4.640 -0.001 0.000 0.208 78 D C 0.992 177.275 176.300 -0.028 0.000 0.971 78 D CA 1.024 55.064 54.000 0.067 0.000 0.867 78 D CB -0.331 40.553 40.800 0.140 0.000 0.929 78 D HN 0.477 nan 8.370 nan 0.000 0.492 79 N N -0.445 118.238 118.700 -0.028 0.000 2.268 79 N HA 0.104 4.844 4.740 -0.001 0.000 0.204 79 N C 1.152 176.576 175.510 -0.143 0.000 1.124 79 N CA 0.528 53.534 53.050 -0.073 0.000 0.838 79 N CB 1.467 39.943 38.487 -0.018 0.000 0.994 79 N HN 0.213 nan 8.380 nan 0.000 0.489 80 G N 0.985 109.706 108.800 -0.132 0.000 2.213 80 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.236 80 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.236 80 G C 0.203 175.225 174.900 0.203 0.000 0.991 80 G CA -0.434 44.639 45.100 -0.044 0.000 0.629 80 G HN 0.303 nan 8.290 nan 0.000 0.517 81 I N 2.430 123.068 120.570 0.113 0.000 2.587 81 I HA 0.128 4.297 4.170 -0.001 0.000 0.284 81 I C 1.288 177.389 176.117 -0.027 0.000 1.134 81 I CA 0.533 61.836 61.300 0.005 0.000 1.410 81 I CB 0.683 38.618 38.000 -0.109 0.000 1.392 81 I HN 0.398 nan 8.210 nan 0.000 0.545 82 N N 6.354 125.050 118.700 -0.006 0.000 2.171 82 N HA 0.058 4.797 4.740 -0.001 0.000 0.212 82 N C -0.320 175.224 175.510 0.056 0.000 1.184 82 N CA -0.251 52.884 53.050 0.142 0.000 0.888 82 N CB 0.380 38.982 38.487 0.191 0.000 1.038 82 N HN 0.415 nan 8.380 nan 0.000 0.517 83 L N 0.948 121.997 121.223 -0.291 0.000 2.272 83 L HA 0.594 4.933 4.340 -0.001 0.000 0.289 83 L C -1.682 174.823 176.870 -0.608 0.000 1.032 83 L CA -0.586 54.107 54.840 -0.246 0.000 0.810 83 L CB 0.367 42.335 42.059 -0.151 0.000 1.205 83 L HN -0.058 nan 8.230 nan 0.000 0.422 84 F N 3.294 123.292 119.950 0.080 0.000 2.507 84 F HA 0.397 4.923 4.527 -0.001 0.000 0.328 84 F C -0.214 175.616 175.800 0.050 0.000 1.136 84 F CA -0.844 57.187 58.000 0.051 0.000 0.930 84 F CB 1.667 40.703 39.000 0.059 0.000 1.166 84 F HN 0.436 nan 8.300 nan 0.000 0.436 85 D N 1.512 121.999 120.400 0.144 0.000 2.185 85 D HA 0.633 5.272 4.640 -0.001 0.000 0.247 85 D C -0.412 175.969 176.300 0.135 0.000 1.027 85 D CA 0.143 54.213 54.000 0.117 0.000 0.861 85 D CB 1.783 42.617 40.800 0.057 0.000 1.202 85 D HN 0.565 nan 8.370 nan 0.000 0.453 86 T N 0.971 115.598 114.554 0.123 0.000 2.647 86 T HA 0.834 5.183 4.350 -0.001 0.000 0.295 86 T C -1.905 172.693 174.700 -0.170 0.000 1.126 86 T CA -0.149 62.034 62.100 0.139 0.000 1.040 86 T CB 0.885 69.826 68.868 0.122 0.000 1.472 86 T HN 0.609 nan 8.240 nan 0.000 0.500 87 A N 0.304 122.873 122.820 -0.418 0.000 2.605 87 A HA 0.582 4.901 4.320 -0.001 0.000 0.294 87 A C 0.608 178.007 177.584 -0.309 0.000 1.062 87 A CA 0.268 51.954 52.037 -0.586 0.000 0.682 87 A CB 0.959 19.170 19.000 -1.314 0.000 1.278 87 A HN 0.956 nan 8.150 nan 0.000 0.410 88 E N 1.084 121.198 120.200 -0.144 0.000 2.153 88 E HA -0.158 4.191 4.350 -0.001 0.000 0.194 88 E C 1.210 177.821 176.600 0.018 0.000 0.988 88 E CA 1.766 58.155 56.400 -0.018 0.000 0.811 88 E CB -0.086 29.634 29.700 0.033 0.000 0.746 88 E HN 0.553 nan 8.360 nan 0.000 0.466 89 V N 0.533 120.430 119.914 -0.028 0.000 2.871 89 V HA -0.082 4.037 4.120 -0.001 0.000 0.256 89 V C 0.084 176.325 176.094 0.244 0.000 1.082 89 V CA 0.395 62.746 62.300 0.085 0.000 1.105 89 V CB -0.565 31.304 31.823 0.077 0.000 0.713 89 V HN 0.201 nan 8.190 nan 0.000 0.473 90 Y N 0.946 121.338 120.300 0.154 0.000 2.745 90 Y HA 0.374 4.923 4.550 -0.001 0.000 0.335 90 Y C 1.176 177.194 175.900 0.196 0.000 1.212 90 Y CA -0.314 57.922 58.100 0.227 0.000 1.535 90 Y CB -0.977 37.628 38.460 0.241 0.000 1.220 90 Y HN 0.394 nan 8.280 nan 0.000 0.531 91 A N 3.173 126.208 122.820 0.357 0.000 2.822 91 A HA -0.013 4.306 4.320 -0.001 0.000 0.287 91 A C 1.371 179.070 177.584 0.191 0.000 1.479 91 A CA 1.081 53.262 52.037 0.241 0.000 0.779 91 A CB -1.960 17.174 19.000 0.224 0.000 1.022 91 A HN 2.182 nan 8.150 nan 0.000 0.532 92 A N -1.975 120.955 122.820 0.184 0.000 2.799 92 A HA 0.316 4.635 4.320 -0.001 0.000 0.287 92 A C 1.650 179.309 177.584 0.124 0.000 1.484 92 A CA 1.737 53.855 52.037 0.136 0.000 0.813 92 A CB -1.916 17.149 19.000 0.108 0.000 1.009 92 A HN 3.145 nan 8.150 nan 0.000 0.545 93 G N -2.065 106.821 108.800 0.144 0.000 2.213 93 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.236 93 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.236 93 G C 0.800 175.781 174.900 0.134 0.000 0.991 93 G CA 1.039 46.212 45.100 0.122 0.000 0.629 93 G HN 0.915 nan 8.290 nan 0.000 0.517 94 K N 0.593 121.084 120.400 0.150 0.000 2.148 94 K HA 0.296 4.616 4.320 -0.001 0.000 0.204 94 K C 2.923 179.640 176.600 0.195 0.000 1.050 94 K CA 1.188 57.564 56.287 0.148 0.000 0.942 94 K CB -0.180 32.400 32.500 0.133 0.000 0.724 94 K HN 0.510 nan 8.250 nan 0.000 0.446 95 A N 1.971 124.943 122.820 0.253 0.000 1.908 95 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 95 A C 1.902 179.651 177.584 0.275 0.000 1.181 95 A CA 1.601 53.837 52.037 0.330 0.000 0.627 95 A CB -0.394 18.847 19.000 0.402 0.000 0.818 95 A HN 0.305 nan 8.150 nan 0.000 0.445 96 E N -0.461 119.858 120.200 0.199 0.000 2.110 96 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 96 E C 1.972 178.653 176.600 0.135 0.000 0.988 96 E CA 1.157 57.644 56.400 0.145 0.000 0.804 96 E CB -0.261 29.499 29.700 0.100 0.000 0.745 96 E HN 0.414 nan 8.360 nan 0.000 0.458 97 V N 0.859 120.851 119.914 0.130 0.000 2.295 97 V HA -0.239 3.880 4.120 -0.001 0.000 0.246 97 V C 2.323 178.486 176.094 0.114 0.000 1.049 97 V CA 1.376 63.737 62.300 0.102 0.000 1.024 97 V CB -0.369 31.506 31.823 0.087 0.000 0.648 97 V HN 0.138 nan 8.190 nan 0.000 0.447 98 V N -0.307 119.705 119.914 0.162 0.000 2.295 98 V HA -0.238 3.881 4.120 -0.001 0.000 0.246 98 V C 2.382 178.614 176.094 0.230 0.000 1.049 98 V CA 2.049 64.451 62.300 0.170 0.000 1.024 98 V CB -0.626 31.312 31.823 0.191 0.000 0.648 98 V HN 0.508 nan 8.190 nan 0.000 0.447 99 L N 1.490 122.910 121.223 0.328 0.000 2.012 99 L HA -0.069 4.270 4.340 -0.001 0.000 0.210 99 L C 2.342 179.295 176.870 0.138 0.000 1.073 99 L CA 2.537 57.546 54.840 0.281 0.000 0.748 99 L CB -1.371 40.797 42.059 0.183 0.000 0.891 99 L HN 0.279 nan 8.230 nan 0.000 0.431 100 G N -0.995 107.864 108.800 0.099 0.000 2.422 100 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.218 100 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.218 100 G C 1.435 176.345 174.900 0.017 0.000 1.146 100 G CA 0.754 45.881 45.100 0.046 0.000 0.769 100 G HN 0.455 nan 8.290 nan 0.000 0.547 101 N N 0.783 119.499 118.700 0.027 0.000 2.084 101 N HA -0.048 4.691 4.740 -0.001 0.000 0.190 101 N C 2.245 177.725 175.510 -0.050 0.000 1.030 101 N CA 0.826 53.870 53.050 -0.010 0.000 0.849 101 N CB -0.285 38.203 38.487 0.002 0.000 1.012 101 N HN 0.358 nan 8.380 nan 0.000 0.423 102 I N 1.096 121.651 120.570 -0.025 0.000 2.179 102 I HA -0.235 3.934 4.170 -0.001 0.000 0.242 102 I C 2.061 178.047 176.117 -0.217 0.000 1.088 102 I CA 0.929 62.176 61.300 -0.087 0.000 1.357 102 I CB -0.294 37.729 38.000 0.038 0.000 1.051 102 I HN 0.035 nan 8.210 nan 0.000 0.409 103 I N 0.748 121.259 120.570 -0.098 0.000 2.151 103 I HA -0.360 3.810 4.170 -0.001 0.000 0.243 103 I C 2.677 178.673 176.117 -0.203 0.000 1.080 103 I CA 1.658 62.899 61.300 -0.100 0.000 1.339 103 I CB -0.449 37.559 38.000 0.013 0.000 1.039 103 I HN 0.237 nan 8.210 nan 0.000 0.409 104 K N 1.395 121.709 120.400 -0.143 0.000 2.057 104 K HA -0.235 4.084 4.320 -0.001 0.000 0.206 104 K C 2.268 178.753 176.600 -0.191 0.000 1.050 104 K CA 1.510 57.715 56.287 -0.136 0.000 0.935 104 K CB -0.041 32.408 32.500 -0.084 0.000 0.715 104 K HN 0.110 nan 8.250 nan 0.000 0.439 105 K N 0.443 120.717 120.400 -0.211 0.000 2.057 105 K HA -0.131 4.188 4.320 -0.001 0.000 0.207 105 K C 1.768 178.166 176.600 -0.337 0.000 1.049 105 K CA 1.320 57.474 56.287 -0.222 0.000 0.931 105 K CB 0.146 32.536 32.500 -0.184 0.000 0.714 105 K HN -0.035 nan 8.250 nan 0.000 0.440 106 K N -0.590 119.466 120.400 -0.573 0.000 2.217 106 K HA -0.001 4.318 4.320 -0.001 0.000 0.202 106 K C 1.255 177.397 176.600 -0.762 0.000 1.051 106 K CA 1.083 56.832 56.287 -0.896 0.000 0.952 106 K CB -0.222 31.098 32.500 -1.967 0.000 0.736 106 K HN 0.507 nan 8.250 nan 0.000 0.453 107 G N 1.365 109.841 108.800 -0.540 0.000 2.160 107 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.251 107 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.251 107 G C -0.167 174.628 174.900 -0.175 0.000 1.008 107 G CA 0.043 44.972 45.100 -0.285 0.000 0.724 107 G HN 0.113 nan 8.290 nan 0.000 0.514 108 W N 0.626 121.830 121.300 -0.159 0.000 2.170 108 W HA 0.325 4.985 4.660 -0.001 0.000 0.342 108 W C 1.180 177.663 176.519 -0.060 0.000 1.294 108 W CA -0.532 56.707 57.345 -0.176 0.000 1.246 108 W CB 0.237 29.422 29.460 -0.458 0.000 1.156 108 W HN 0.183 nan 8.180 nan 0.000 0.572 109 R N 1.976 122.630 120.500 0.258 0.000 2.484 109 R HA -0.017 4.323 4.340 -0.001 0.000 0.293 109 R C 1.478 177.887 176.300 0.181 0.000 1.023 109 R CA -0.337 55.870 56.100 0.179 0.000 1.037 109 R CB 0.409 30.811 30.300 0.169 0.000 0.951 109 R HN 0.279 nan 8.270 nan 0.000 0.418 110 R N 2.292 122.870 120.500 0.130 0.000 2.127 110 R HA -0.154 4.185 4.340 -0.001 0.000 0.238 110 R C 1.733 178.131 176.300 0.163 0.000 1.134 110 R CA 2.278 58.448 56.100 0.116 0.000 0.975 110 R CB -0.268 30.059 30.300 0.046 0.000 0.865 110 R HN 0.750 nan 8.270 nan 0.000 0.447 111 S N -1.079 114.719 115.700 0.163 0.000 2.507 111 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 111 S C 1.584 176.278 174.600 0.157 0.000 0.988 111 S CA 0.780 59.078 58.200 0.162 0.000 0.944 111 S CB -0.254 63.023 63.200 0.129 0.000 0.762 111 S HN 0.436 nan 8.310 nan 0.000 0.526 112 S N 0.171 115.983 115.700 0.187 0.000 2.556 112 S HA 0.437 4.906 4.470 -0.001 0.000 0.216 112 S C 0.185 174.938 174.600 0.254 0.000 0.970 112 S CA -0.710 57.608 58.200 0.198 0.000 0.912 112 S CB -0.383 62.972 63.200 0.258 0.000 0.790 112 S HN 0.447 nan 8.310 nan 0.000 0.504 113 L N 1.344 122.722 121.223 0.258 0.000 2.342 113 L HA 0.664 5.003 4.340 -0.001 0.000 0.271 113 L C -1.084 175.947 176.870 0.269 0.000 1.008 113 L CA -1.070 53.951 54.840 0.302 0.000 0.818 113 L CB 2.312 44.538 42.059 0.278 0.000 1.296 113 L HN -0.070 nan 8.230 nan 0.000 0.427 114 V N 4.061 124.154 119.914 0.297 0.000 2.325 114 V HA 0.385 4.504 4.120 -0.001 0.000 0.280 114 V C -0.280 175.986 176.094 0.287 0.000 1.016 114 V CA -0.397 62.054 62.300 0.251 0.000 0.818 114 V CB 1.373 33.306 31.823 0.184 0.000 1.019 114 V HN 0.379 nan 8.190 nan 0.000 0.434 115 I N 4.701 125.429 120.570 0.263 0.000 2.354 115 I HA 0.545 4.714 4.170 -0.001 0.000 0.292 115 I C 0.515 176.771 176.117 0.231 0.000 0.989 115 I CA -0.052 61.398 61.300 0.250 0.000 1.188 115 I CB 1.791 39.901 38.000 0.183 0.000 1.342 115 I HN 0.689 nan 8.210 nan 0.000 0.457 116 T N 1.559 116.255 114.554 0.238 0.000 2.887 116 T HA 0.726 5.075 4.350 -0.001 0.000 0.288 116 T C -0.275 174.556 174.700 0.220 0.000 1.021 116 T CA -0.677 61.589 62.100 0.276 0.000 1.000 116 T CB 2.550 71.662 68.868 0.406 0.000 1.034 116 T HN 0.581 nan 8.240 nan 0.000 0.467 117 T N 0.825 115.516 114.554 0.230 0.000 2.883 117 T HA 0.619 4.968 4.350 -0.001 0.000 0.296 117 T C -1.601 173.203 174.700 0.173 0.000 1.117 117 T CA -0.848 61.329 62.100 0.128 0.000 1.006 117 T CB 1.444 70.357 68.868 0.075 0.000 1.191 117 T HN 0.761 nan 8.240 nan 0.000 0.508 118 K N 2.358 122.780 120.400 0.037 0.000 2.316 118 K HA 0.653 4.973 4.320 -0.001 0.000 0.251 118 K C -1.039 175.582 176.600 0.034 0.000 0.934 118 K CA -1.020 55.306 56.287 0.065 0.000 0.802 118 K CB 1.764 34.222 32.500 -0.069 0.000 1.171 118 K HN 0.345 nan 8.250 nan 0.000 0.426 119 I N 3.314 123.953 120.570 0.115 0.000 2.406 119 I HA 0.336 4.505 4.170 -0.001 0.000 0.290 119 I C -0.254 176.033 176.117 0.284 0.000 0.999 119 I CA -0.150 61.222 61.300 0.119 0.000 1.124 119 I CB 1.171 39.178 38.000 0.011 0.000 1.289 119 I HN 0.847 nan 8.210 nan 0.000 0.441 120 F N 3.865 123.920 119.950 0.175 0.000 1.747 120 F HA 0.371 4.897 4.527 -0.001 0.000 0.270 120 F C -0.030 175.874 175.800 0.174 0.000 1.166 120 F CA -0.002 58.120 58.000 0.204 0.000 1.295 120 F CB 0.433 39.500 39.000 0.112 0.000 1.789 120 F HN 0.362 nan 8.300 nan 0.000 0.368 121 A N 0.862 123.890 122.820 0.347 0.000 2.322 121 A HA 0.619 4.938 4.320 -0.001 0.000 0.327 121 A C 0.399 178.057 177.584 0.122 0.000 1.394 121 A CA 0.297 52.425 52.037 0.152 0.000 0.921 121 A CB -0.127 18.979 19.000 0.177 0.000 1.153 121 A HN 0.655 nan 8.150 nan 0.000 0.523 122 G N 1.121 109.954 108.800 0.056 0.000 3.863 122 G HA2 0.537 4.496 3.960 -0.001 0.000 0.290 122 G HA3 0.537 4.496 3.960 -0.001 0.000 0.290 122 G C 0.360 175.297 174.900 0.062 0.000 1.018 122 G CA 0.412 45.601 45.100 0.149 0.000 0.824 122 G HN 1.519 nan 8.290 nan 0.000 0.507 123 G N -0.498 108.298 108.800 -0.007 0.000 2.322 123 G HA2 0.282 4.241 3.960 -0.001 0.000 0.295 123 G HA3 0.282 4.241 3.960 -0.001 0.000 0.295 123 G C -0.046 174.837 174.900 -0.029 0.000 1.369 123 G CA -0.608 44.487 45.100 -0.008 0.000 0.821 123 G HN -0.009 nan 8.290 nan 0.000 0.536 124 K N -0.317 120.074 120.400 -0.016 0.000 2.323 124 K HA 0.401 4.720 4.320 -0.001 0.000 0.197 124 K C 1.408 177.989 176.600 -0.031 0.000 1.043 124 K CA 0.647 56.924 56.287 -0.017 0.000 0.997 124 K CB 0.479 32.978 32.500 -0.002 0.000 0.807 124 K HN 0.665 nan 8.250 nan 0.000 0.497 125 A N 1.527 124.325 122.820 -0.037 0.000 2.425 125 A HA -0.022 4.297 4.320 -0.001 0.000 0.242 125 A C 1.095 178.639 177.584 -0.067 0.000 1.077 125 A CA -0.082 51.930 52.037 -0.042 0.000 0.781 125 A CB 0.540 19.520 19.000 -0.034 0.000 1.020 125 A HN 0.188 nan 8.150 nan 0.000 0.494 126 E N 0.498 120.664 120.200 -0.057 0.000 2.070 126 E HA -0.191 4.158 4.350 -0.001 0.000 0.197 126 E C 1.779 178.318 176.600 -0.101 0.000 1.004 126 E CA 2.612 58.971 56.400 -0.069 0.000 0.805 126 E CB -0.364 29.306 29.700 -0.049 0.000 0.744 126 E HN 0.801 nan 8.360 nan 0.000 0.451 127 T N -2.102 112.400 114.554 -0.086 0.000 3.160 127 T HA 0.082 4.431 4.350 -0.001 0.000 0.257 127 T C 0.852 175.470 174.700 -0.137 0.000 1.147 127 T CA 0.450 62.495 62.100 -0.091 0.000 1.064 127 T CB -0.098 68.742 68.868 -0.046 0.000 0.949 127 T HN 0.169 nan 8.240 nan 0.000 0.526 128 E N 1.198 121.277 120.200 -0.202 0.000 2.419 128 E HA 0.165 4.514 4.350 -0.001 0.000 0.190 128 E C 0.525 176.654 176.600 -0.784 0.000 1.040 128 E CA -0.349 55.859 56.400 -0.319 0.000 0.900 128 E CB 0.304 29.921 29.700 -0.139 0.000 1.054 128 E HN 0.673 nan 8.360 nan 0.000 0.462 129 R N -1.248 118.816 120.500 -0.727 0.000 2.740 129 R HA 0.739 5.079 4.340 -0.001 0.000 0.273 129 R C -0.118 175.784 176.300 -0.662 0.000 0.998 129 R CA -0.540 55.104 56.100 -0.761 0.000 0.900 129 R CB 1.530 31.609 30.300 -0.368 0.000 1.223 129 R HN 0.029 nan 8.270 nan 0.000 0.466 130 G N 0.546 108.775 108.800 -0.952 0.000 2.434 130 G HA2 -0.068 3.892 3.960 -0.001 0.000 0.671 130 G HA3 -0.068 3.892 3.960 -0.001 0.000 0.671 130 G C -0.522 174.187 174.900 -0.318 0.000 1.280 130 G CA -0.464 44.138 45.100 -0.831 0.000 0.975 130 G HN 0.491 nan 8.290 nan 0.000 0.510 131 L N 1.363 122.517 121.223 -0.115 0.000 2.928 131 L HA 0.329 4.668 4.340 -0.001 0.000 0.246 131 L C 1.589 178.465 176.870 0.009 0.000 1.239 131 L CA 0.307 55.173 54.840 0.043 0.000 1.035 131 L CB -0.067 42.098 42.059 0.177 0.000 1.360 131 L HN 0.750 nan 8.230 nan 0.000 0.529 132 S N -0.877 114.815 115.700 -0.014 0.000 2.593 132 S HA 0.114 4.583 4.470 -0.001 0.000 0.269 132 S C 1.249 175.831 174.600 -0.031 0.000 1.334 132 S CA -0.477 57.707 58.200 -0.025 0.000 1.015 132 S CB 1.506 64.688 63.200 -0.029 0.000 0.912 132 S HN 0.408 nan 8.310 nan 0.000 0.541 133 R N 1.216 121.682 120.500 -0.056 0.000 2.091 133 R HA -0.155 4.184 4.340 -0.001 0.000 0.238 133 R C 2.287 178.552 176.300 -0.059 0.000 1.136 133 R CA 1.823 57.877 56.100 -0.077 0.000 0.959 133 R CB -0.455 29.780 30.300 -0.108 0.000 0.856 133 R HN 0.871 nan 8.270 nan 0.000 0.437 134 K N -0.575 119.802 120.400 -0.039 0.000 2.001 134 K HA -0.278 4.041 4.320 -0.001 0.000 0.214 134 K C 2.145 178.756 176.600 0.019 0.000 1.050 134 K CA 2.212 58.489 56.287 -0.015 0.000 0.934 134 K CB -0.378 32.118 32.500 -0.007 0.000 0.718 134 K HN 0.283 nan 8.250 nan 0.000 0.443 135 H N 0.234 119.266 119.070 -0.064 0.000 2.462 135 H HA 0.007 4.562 4.556 -0.001 0.000 0.292 135 H C 1.787 177.089 175.328 -0.043 0.000 1.049 135 H CA 1.282 57.294 56.048 -0.062 0.000 1.334 135 H CB 0.078 29.781 29.762 -0.099 0.000 1.404 135 H HN 0.190 nan 8.280 nan 0.000 0.544 136 I N 0.376 120.844 120.570 -0.170 0.000 2.142 136 I HA -0.253 3.917 4.170 -0.001 0.000 0.240 136 I C 2.400 178.425 176.117 -0.154 0.000 1.078 136 I CA 1.244 62.432 61.300 -0.186 0.000 1.343 136 I CB -0.990 36.948 38.000 -0.103 0.000 1.046 136 I HN 0.338 nan 8.210 nan 0.000 0.405 137 I N 0.529 121.049 120.570 -0.084 0.000 2.163 137 I HA -0.265 3.905 4.170 -0.001 0.000 0.240 137 I C 2.487 178.575 176.117 -0.048 0.000 1.081 137 I CA 1.283 62.564 61.300 -0.031 0.000 1.353 137 I CB -0.410 37.596 38.000 0.010 0.000 1.054 137 I HN 0.257 nan 8.210 nan 0.000 0.407 138 E N 0.922 121.090 120.200 -0.052 0.000 2.077 138 E HA -0.166 4.184 4.350 -0.001 0.000 0.193 138 E C 2.297 178.861 176.600 -0.060 0.000 0.989 138 E CA 1.276 57.662 56.400 -0.024 0.000 0.800 138 E CB -0.390 29.328 29.700 0.030 0.000 0.746 138 E HN 0.599 nan 8.360 nan 0.000 0.452 139 G N 1.620 110.294 108.800 -0.211 0.000 2.421 139 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.216 139 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.216 139 G C 1.564 176.388 174.900 -0.127 0.000 1.171 139 G CA 0.611 45.552 45.100 -0.264 0.000 0.775 139 G HN 0.135 nan 8.290 nan 0.000 0.543 140 L N 0.798 121.950 121.223 -0.119 0.000 2.093 140 L HA 0.129 4.468 4.340 -0.001 0.000 0.208 140 L C 2.632 179.492 176.870 -0.016 0.000 1.085 140 L CA 2.311 57.123 54.840 -0.046 0.000 0.755 140 L CB -0.590 41.449 42.059 -0.033 0.000 0.904 140 L HN 0.272 nan 8.230 nan 0.000 0.435 141 K N -0.682 119.707 120.400 -0.018 0.000 2.063 141 K HA -0.179 4.140 4.320 -0.001 0.000 0.208 141 K C 1.963 178.567 176.600 0.007 0.000 1.048 141 K CA 1.464 57.751 56.287 0.001 0.000 0.928 141 K CB -0.222 32.280 32.500 0.003 0.000 0.713 141 K HN 0.437 nan 8.250 nan 0.000 0.442 142 A N 0.304 123.127 122.820 0.006 0.000 1.930 142 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 142 A C 2.152 179.750 177.584 0.023 0.000 1.175 142 A CA 1.829 53.878 52.037 0.019 0.000 0.627 142 A CB -0.511 18.507 19.000 0.030 0.000 0.815 142 A HN 0.343 nan 8.150 nan 0.000 0.443 143 S N -0.006 115.705 115.700 0.018 0.000 2.368 143 S HA -0.092 4.377 4.470 -0.001 0.000 0.225 143 S C 1.819 176.435 174.600 0.028 0.000 1.030 143 S CA 1.435 59.651 58.200 0.026 0.000 0.999 143 S CB -0.459 62.754 63.200 0.021 0.000 0.844 143 S HN 0.518 nan 8.310 nan 0.000 0.459 144 L N 1.241 122.477 121.223 0.022 0.000 2.083 144 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 144 L C 2.518 179.395 176.870 0.012 0.000 1.083 144 L CA 1.278 56.127 54.840 0.016 0.000 0.752 144 L CB -0.604 41.465 42.059 0.018 0.000 0.899 144 L HN 0.362 nan 8.230 nan 0.000 0.433 145 E N -0.144 120.065 120.200 0.016 0.000 2.077 145 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 145 E C 2.364 178.976 176.600 0.020 0.000 0.989 145 E CA 0.896 57.305 56.400 0.015 0.000 0.800 145 E CB -0.025 29.685 29.700 0.017 0.000 0.746 145 E HN 0.412 nan 8.360 nan 0.000 0.452 146 R N 0.385 120.902 120.500 0.029 0.000 2.092 146 R HA -0.051 4.288 4.340 -0.001 0.000 0.231 146 R C 2.320 178.644 176.300 0.039 0.000 1.119 146 R CA 0.825 56.948 56.100 0.039 0.000 0.970 146 R CB -0.206 30.125 30.300 0.052 0.000 0.864 146 R HN 0.178 nan 8.270 nan 0.000 0.440 147 L N 0.727 121.971 121.223 0.035 0.000 2.465 147 L HA -0.058 4.281 4.340 -0.001 0.000 0.224 147 L C 0.477 177.352 176.870 0.009 0.000 1.145 147 L CA 0.541 55.400 54.840 0.031 0.000 0.834 147 L CB -0.177 41.900 42.059 0.029 0.000 0.944 147 L HN 0.277 nan 8.230 nan 0.000 0.451 148 Q N 0.062 119.863 119.800 0.001 0.000 2.475 148 Q HA -0.198 4.141 4.340 -0.001 0.000 0.280 148 Q C -0.676 175.302 176.000 -0.036 0.000 1.234 148 Q CA 0.485 56.280 55.803 -0.013 0.000 0.873 148 Q CB -1.612 27.119 28.738 -0.012 0.000 1.256 148 Q HN 0.454 nan 8.270 nan 0.000 0.475 149 L N -0.935 120.259 121.223 -0.048 0.000 2.341 149 L HA 0.326 4.665 4.340 -0.001 0.000 0.267 149 L C 1.416 178.222 176.870 -0.106 0.000 1.009 149 L CA -0.544 54.230 54.840 -0.110 0.000 0.819 149 L CB 1.441 43.420 42.059 -0.134 0.000 1.323 149 L HN 0.088 nan 8.230 nan 0.000 0.425 150 E N 1.113 121.208 120.200 -0.175 0.000 2.299 150 E HA -0.051 4.298 4.350 -0.001 0.000 0.193 150 E C -1.036 175.602 176.600 0.064 0.000 0.998 150 E CA 0.685 57.062 56.400 -0.039 0.000 0.851 150 E CB 0.464 30.193 29.700 0.049 0.000 0.795 150 E HN 0.513 nan 8.360 nan 0.000 0.492 151 Y N -2.732 117.579 120.300 0.019 0.000 2.677 151 Y HA 0.431 4.980 4.550 -0.002 0.000 0.334 151 Y C -0.931 174.995 175.900 0.043 0.000 1.196 151 Y CA -1.718 56.392 58.100 0.017 0.000 1.059 151 Y CB 0.647 39.107 38.460 -0.000 0.000 1.315 151 Y HN -0.210 nan 8.280 nan 0.000 0.455 152 V N -1.458 118.616 119.914 0.268 0.000 2.850 152 V HA 0.503 4.622 4.120 -0.001 0.000 0.315 152 V C 0.074 176.362 176.094 0.324 0.000 1.064 152 V CA -0.486 61.949 62.300 0.225 0.000 0.979 152 V CB 2.006 33.926 31.823 0.162 0.000 1.039 152 V HN 0.985 nan 8.190 nan 0.000 0.452 153 D N 0.657 121.236 120.400 0.297 0.000 2.162 153 D HA 0.063 4.703 4.640 -0.001 0.000 0.203 153 D C 0.280 176.751 176.300 0.284 0.000 0.967 153 D CA 1.564 55.749 54.000 0.308 0.000 0.840 153 D CB 0.732 41.715 40.800 0.305 0.000 0.972 153 D HN 0.445 nan 8.370 nan 0.000 0.482 154 V N 1.237 121.275 119.914 0.207 0.000 2.686 154 V HA 0.271 4.390 4.120 -0.001 0.000 0.306 154 V C -0.400 175.724 176.094 0.049 0.000 1.065 154 V CA -0.914 61.428 62.300 0.069 0.000 0.894 154 V CB 2.813 34.571 31.823 -0.108 0.000 1.004 154 V HN -0.187 nan 8.190 nan 0.000 0.424 155 V N 5.473 125.386 119.914 -0.003 0.000 2.459 155 V HA 0.714 4.833 4.120 -0.001 0.000 0.295 155 V C -1.185 174.907 176.094 -0.003 0.000 1.029 155 V CA -0.223 62.123 62.300 0.077 0.000 0.874 155 V CB 1.402 33.276 31.823 0.086 0.000 0.985 155 V HN 0.654 nan 8.190 nan 0.000 0.438 156 F N 4.389 124.405 119.950 0.110 0.000 2.507 156 F HA 0.777 5.303 4.527 -0.001 0.000 0.327 156 F C 0.636 176.511 175.800 0.124 0.000 1.068 156 F CA -0.441 57.618 58.000 0.099 0.000 0.965 156 F CB 1.949 40.964 39.000 0.025 0.000 1.192 156 F HN 0.628 nan 8.300 nan 0.000 0.476 157 A N 2.103 125.141 122.820 0.364 0.000 2.302 157 A HA 0.217 4.536 4.320 -0.001 0.000 0.295 157 A C 1.029 178.833 177.584 0.368 0.000 1.235 157 A CA -0.450 51.824 52.037 0.395 0.000 0.876 157 A CB -0.028 19.307 19.000 0.558 0.000 1.133 157 A HN 0.807 nan 8.150 nan 0.000 0.533 158 N N 1.575 120.449 118.700 0.291 0.000 2.443 158 N HA -0.102 4.638 4.740 -0.001 0.000 0.184 158 N C 0.497 176.062 175.510 0.092 0.000 1.037 158 N CA 1.235 54.356 53.050 0.119 0.000 0.896 158 N CB -0.152 38.359 38.487 0.039 0.000 0.959 158 N HN 0.897 nan 8.380 nan 0.000 0.442 159 R N -2.539 118.095 120.500 0.223 0.000 2.780 159 R HA 0.423 4.762 4.340 -0.001 0.000 0.280 159 R C -3.220 173.256 176.300 0.293 0.000 1.016 159 R CA -1.241 54.957 56.100 0.163 0.000 0.854 159 R CB 0.319 30.462 30.300 -0.262 0.000 1.293 159 R HN -0.242 nan 8.270 nan 0.000 0.483 160 P HA 0.136 nan 4.420 nan 0.000 0.275 160 P C -1.218 176.074 177.300 -0.013 0.000 1.228 160 P CA -0.005 62.908 63.100 -0.312 0.000 0.786 160 P CB 0.533 31.943 31.700 -0.484 0.000 0.927 161 D N 2.664 123.081 120.400 0.028 0.000 2.453 161 D HA 0.179 4.818 4.640 -0.001 0.000 0.238 161 D C -1.627 174.680 176.300 0.011 0.000 1.088 161 D CA -2.371 51.724 54.000 0.160 0.000 0.854 161 D CB 0.899 41.811 40.800 0.187 0.000 1.076 161 D HN 0.167 nan 8.370 nan 0.000 0.533 162 P HA 0.021 nan 4.420 nan 0.000 0.237 162 P C 0.095 177.387 177.300 -0.012 0.000 1.178 162 P CA 0.446 63.532 63.100 -0.023 0.000 0.766 162 P CB 0.376 32.065 31.700 -0.018 0.000 0.876 163 N N -1.052 117.648 118.700 0.000 0.000 2.205 163 N HA 0.071 4.810 4.740 -0.001 0.000 0.201 163 N C -0.419 175.080 175.510 -0.018 0.000 1.128 163 N CA 0.070 53.114 53.050 -0.010 0.000 0.867 163 N CB 0.491 38.971 38.487 -0.011 0.000 0.996 163 N HN -0.019 nan 8.380 nan 0.000 0.503 164 T N 1.747 116.291 114.554 -0.016 0.000 2.841 164 T HA 0.342 4.691 4.350 -0.001 0.000 0.285 164 T C -2.632 172.057 174.700 -0.017 0.000 0.991 164 T CA -1.250 60.840 62.100 -0.018 0.000 0.966 164 T CB 2.296 71.157 68.868 -0.011 0.000 0.962 164 T HN -0.169 nan 8.240 nan 0.000 0.438 165 P HA 0.166 nan 4.420 nan 0.000 0.268 165 P C 0.995 178.299 177.300 0.006 0.000 1.205 165 P CA -0.492 62.601 63.100 -0.010 0.000 0.771 165 P CB 0.494 32.183 31.700 -0.018 0.000 0.858 166 M N 2.882 122.501 119.600 0.032 0.000 2.106 166 M HA -0.228 4.252 4.480 -0.001 0.000 0.259 166 M C 1.816 178.161 176.300 0.075 0.000 1.068 166 M CA 1.887 57.240 55.300 0.089 0.000 1.100 166 M CB -0.921 31.760 32.600 0.137 0.000 1.351 166 M HN 0.531 nan 8.290 nan 0.000 0.404 167 E N -0.475 119.747 120.200 0.037 0.000 2.070 167 E HA -0.311 4.038 4.350 -0.001 0.000 0.197 167 E C 1.989 178.535 176.600 -0.089 0.000 1.004 167 E CA 1.900 58.277 56.400 -0.037 0.000 0.805 167 E CB -0.344 29.259 29.700 -0.161 0.000 0.744 167 E HN 0.764 nan 8.360 nan 0.000 0.451 168 E N -0.665 119.486 120.200 -0.082 0.000 2.077 168 E HA -0.172 4.177 4.350 -0.001 0.000 0.193 168 E C 1.921 178.467 176.600 -0.090 0.000 0.989 168 E CA 1.792 58.135 56.400 -0.095 0.000 0.800 168 E CB -0.003 29.651 29.700 -0.076 0.000 0.746 168 E HN 0.240 nan 8.360 nan 0.000 0.452 169 T N 0.333 114.856 114.554 -0.052 0.000 2.708 169 T HA -0.117 4.232 4.350 -0.001 0.000 0.266 169 T C 1.910 176.485 174.700 -0.209 0.000 1.037 169 T CA 1.332 63.391 62.100 -0.068 0.000 1.146 169 T CB -0.145 68.762 68.868 0.065 0.000 0.865 169 T HN 0.034 nan 8.240 nan 0.000 0.435 170 V N 1.363 121.188 119.914 -0.148 0.000 2.427 170 V HA -0.141 3.978 4.120 -0.001 0.000 0.248 170 V C 2.589 178.546 176.094 -0.229 0.000 1.051 170 V CA 1.537 63.694 62.300 -0.238 0.000 1.048 170 V CB -0.574 31.279 31.823 0.050 0.000 0.666 170 V HN 0.368 nan 8.190 nan 0.000 0.456 171 R N 0.179 120.592 120.500 -0.144 0.000 2.081 171 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 171 R C 2.451 178.676 176.300 -0.125 0.000 1.131 171 R CA 1.475 57.503 56.100 -0.120 0.000 0.960 171 R CB -0.576 29.647 30.300 -0.128 0.000 0.856 171 R HN 0.533 nan 8.270 nan 0.000 0.436 172 A N 0.875 123.601 122.820 -0.157 0.000 1.933 172 A HA -0.142 4.177 4.320 -0.001 0.000 0.218 172 A C 2.117 179.606 177.584 -0.158 0.000 1.175 172 A CA 1.200 53.161 52.037 -0.125 0.000 0.628 172 A CB -0.252 18.670 19.000 -0.129 0.000 0.814 172 A HN 0.108 nan 8.150 nan 0.000 0.444 173 M N -0.498 118.881 119.600 -0.369 0.000 2.132 173 M HA -0.088 4.391 4.480 -0.001 0.000 0.263 173 M C 2.178 178.270 176.300 -0.347 0.000 1.065 173 M CA 1.937 56.917 55.300 -0.532 0.000 1.122 173 M CB -1.932 29.827 32.600 -1.401 0.000 1.365 173 M HN 0.415 nan 8.290 nan 0.000 0.411 174 T N -0.894 113.492 114.554 -0.279 0.000 2.788 174 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 174 T C 1.716 176.385 174.700 -0.052 0.000 1.044 174 T CA 1.844 63.882 62.100 -0.103 0.000 1.139 174 T CB -0.476 68.366 68.868 -0.042 0.000 0.867 174 T HN 0.470 nan 8.240 nan 0.000 0.454 175 H N 1.616 120.612 119.070 -0.122 0.000 2.293 175 H HA -0.071 4.484 4.556 -0.001 0.000 0.300 175 H C 2.175 177.454 175.328 -0.081 0.000 1.082 175 H CA 2.064 58.058 56.048 -0.091 0.000 1.308 175 H CB -0.549 29.157 29.762 -0.093 0.000 1.375 175 H HN 0.222 nan 8.280 nan 0.000 0.495 176 V N -0.988 118.826 119.914 -0.166 0.000 2.594 176 V HA -0.143 3.976 4.120 -0.001 0.000 0.253 176 V C 2.393 178.385 176.094 -0.169 0.000 1.069 176 V CA 1.872 64.056 62.300 -0.194 0.000 1.082 176 V CB -0.795 30.984 31.823 -0.073 0.000 0.680 176 V HN 0.463 nan 8.190 nan 0.000 0.469 177 I N 0.815 121.304 120.570 -0.135 0.000 2.286 177 I HA -0.116 4.053 4.170 -0.001 0.000 0.245 177 I C 2.514 178.539 176.117 -0.153 0.000 1.104 177 I CA 1.487 62.716 61.300 -0.118 0.000 1.397 177 I CB -0.546 37.415 38.000 -0.065 0.000 1.072 177 I HN 0.317 nan 8.210 nan 0.000 0.417 178 N N 0.524 119.128 118.700 -0.160 0.000 2.381 178 N HA -0.148 4.591 4.740 -0.001 0.000 0.182 178 N C 1.609 177.006 175.510 -0.188 0.000 1.025 178 N CA 0.906 53.864 53.050 -0.154 0.000 0.888 178 N CB -0.085 38.330 38.487 -0.120 0.000 0.965 178 N HN 0.379 nan 8.380 nan 0.000 0.438 179 Q N -0.334 119.307 119.800 -0.266 0.000 2.403 179 Q HA 0.129 4.468 4.340 -0.001 0.000 0.203 179 Q C 0.755 176.670 176.000 -0.141 0.000 0.932 179 Q CA 0.151 55.812 55.803 -0.236 0.000 0.945 179 Q CB 0.125 28.658 28.738 -0.343 0.000 1.045 179 Q HN 0.417 nan 8.270 nan 0.000 0.511 180 G N 0.984 109.699 108.800 -0.142 0.000 2.147 180 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.244 180 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.244 180 G C 0.711 175.587 174.900 -0.041 0.000 1.005 180 G CA 0.724 45.748 45.100 -0.127 0.000 0.713 180 G HN 0.365 nan 8.290 nan 0.000 0.515 181 M N -0.323 119.258 119.600 -0.032 0.000 2.510 181 M HA 0.485 4.964 4.480 -0.001 0.000 0.256 181 M C 1.089 177.450 176.300 0.101 0.000 1.132 181 M CA 1.418 56.748 55.300 0.051 0.000 1.105 181 M CB 0.480 33.080 32.600 -0.001 0.000 1.375 181 M HN 0.813 nan 8.290 nan 0.000 0.477 182 A N -0.667 122.168 122.820 0.024 0.000 2.604 182 A HA 0.592 4.911 4.320 -0.001 0.000 0.295 182 A C 0.039 177.563 177.584 -0.101 0.000 1.067 182 A CA -0.709 51.352 52.037 0.041 0.000 0.683 182 A CB 1.143 20.174 19.000 0.052 0.000 1.281 182 A HN 0.035 nan 8.150 nan 0.000 0.407 183 M N -0.369 119.153 119.600 -0.130 0.000 2.357 183 M HA 0.216 4.695 4.480 -0.001 0.000 0.266 183 M C -0.399 175.508 176.300 -0.655 0.000 1.095 183 M CA 1.614 56.640 55.300 -0.457 0.000 1.156 183 M CB -0.842 31.472 32.600 -0.476 0.000 1.365 183 M HN 0.699 nan 8.290 nan 0.000 0.447 184 Y N -1.461 118.841 120.300 0.003 0.000 2.689 184 Y HA 0.487 5.036 4.550 -0.001 0.000 0.333 184 Y C -0.632 175.288 175.900 0.033 0.000 1.190 184 Y CA -1.850 56.252 58.100 0.003 0.000 1.063 184 Y CB 0.856 39.267 38.460 -0.081 0.000 1.294 184 Y HN 0.229 nan 8.280 nan 0.000 0.466 185 W N -0.042 121.231 121.300 -0.045 0.000 3.029 185 W HA 0.903 5.563 4.660 -0.001 0.000 0.339 185 W C -1.166 175.123 176.519 -0.384 0.000 1.198 185 W CA -1.329 55.879 57.345 -0.228 0.000 1.148 185 W CB 1.458 30.833 29.460 -0.141 0.000 1.451 185 W HN 0.828 nan 8.180 nan 0.000 0.564 186 G N 0.518 108.984 108.800 -0.556 0.000 2.687 186 G HA2 0.600 4.559 3.960 -0.001 0.000 0.291 186 G HA3 0.600 4.559 3.960 -0.001 0.000 0.291 186 G C -1.291 173.391 174.900 -0.363 0.000 1.420 186 G CA -0.508 44.104 45.100 -0.813 0.000 0.796 186 G HN 0.732 nan 8.290 nan 0.000 0.485 187 T N -2.467 111.879 114.554 -0.347 0.000 2.950 187 T HA 0.765 5.114 4.350 -0.001 0.000 0.288 187 T C -0.371 174.283 174.700 -0.076 0.000 1.035 187 T CA -0.691 61.064 62.100 -0.575 0.000 1.028 187 T CB 1.869 69.936 68.868 -1.335 0.000 1.109 187 T HN 1.263 nan 8.240 nan 0.000 0.514 188 S N 0.317 115.969 115.700 -0.081 0.000 2.668 188 S HA 0.459 4.929 4.470 -0.001 0.000 0.277 188 S C -0.180 174.621 174.600 0.334 0.000 1.170 188 S CA -0.758 57.528 58.200 0.143 0.000 0.994 188 S CB 0.346 63.579 63.200 0.055 0.000 1.051 188 S HN 0.929 nan 8.310 nan 0.000 0.484 189 R N 0.978 121.684 120.500 0.344 0.000 3.776 189 R HA -0.146 4.193 4.340 -0.001 0.000 0.312 189 R C -1.283 175.263 176.300 0.410 0.000 1.181 189 R CA 1.016 57.320 56.100 0.340 0.000 0.836 189 R CB -1.863 28.593 30.300 0.260 0.000 1.324 189 R HN 0.542 nan 8.270 nan 0.000 0.501 190 W N 1.328 122.686 121.300 0.096 0.000 2.381 190 W HA 0.384 5.043 4.660 -0.001 0.000 0.329 190 W C 1.113 177.668 176.519 0.060 0.000 1.157 190 W CA -0.508 56.888 57.345 0.085 0.000 1.240 190 W CB 0.797 30.323 29.460 0.109 0.000 1.199 190 W HN 0.090 nan 8.180 nan 0.000 0.579 191 S N 0.257 116.100 115.700 0.239 0.000 2.614 191 S HA 0.170 4.639 4.470 -0.001 0.000 0.265 191 S C 0.996 175.697 174.600 0.167 0.000 1.303 191 S CA -0.241 58.046 58.200 0.145 0.000 1.000 191 S CB 1.290 64.535 63.200 0.075 0.000 0.935 191 S HN 0.378 nan 8.310 nan 0.000 0.551 192 S N 0.991 116.755 115.700 0.106 0.000 2.370 192 S HA -0.134 4.335 4.470 -0.001 0.000 0.226 192 S C 1.843 176.505 174.600 0.104 0.000 1.033 192 S CA 1.421 59.675 58.200 0.090 0.000 1.011 192 S CB -0.533 62.697 63.200 0.048 0.000 0.852 192 S HN 0.752 nan 8.310 nan 0.000 0.457 193 M N 1.551 121.205 119.600 0.091 0.000 2.175 193 M HA -0.083 4.396 4.480 -0.001 0.000 0.264 193 M C 1.643 178.019 176.300 0.126 0.000 1.063 193 M CA 1.653 57.005 55.300 0.087 0.000 1.119 193 M CB -0.668 31.966 32.600 0.057 0.000 1.377 193 M HN 0.306 nan 8.290 nan 0.000 0.415 194 E N 0.114 120.403 120.200 0.147 0.000 2.150 194 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 194 E C 2.020 178.891 176.600 0.450 0.000 0.985 194 E CA 1.248 57.757 56.400 0.183 0.000 0.814 194 E CB -0.076 29.627 29.700 0.004 0.000 0.752 194 E HN 0.560 nan 8.360 nan 0.000 0.466 195 I N 0.518 121.357 120.570 0.447 0.000 2.202 195 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 195 I C 2.466 178.744 176.117 0.267 0.000 1.091 195 I CA 0.708 62.236 61.300 0.380 0.000 1.368 195 I CB -0.089 38.024 38.000 0.188 0.000 1.058 195 I HN 0.167 nan 8.210 nan 0.000 0.410 196 M N 0.894 120.609 119.600 0.193 0.000 2.213 196 M HA -0.227 4.252 4.480 -0.001 0.000 0.263 196 M C 2.087 178.530 176.300 0.238 0.000 1.062 196 M CA 1.746 57.145 55.300 0.166 0.000 1.105 196 M CB -0.607 32.052 32.600 0.097 0.000 1.385 196 M HN 0.165 nan 8.290 nan 0.000 0.417 197 E N -0.693 119.648 120.200 0.235 0.000 2.110 197 E HA -0.170 4.179 4.350 -0.001 0.000 0.193 197 E C 1.830 178.605 176.600 0.292 0.000 0.988 197 E CA 1.213 57.748 56.400 0.226 0.000 0.804 197 E CB -0.121 29.687 29.700 0.180 0.000 0.745 197 E HN 0.615 nan 8.360 nan 0.000 0.458 198 A N 0.208 123.268 122.820 0.400 0.000 1.930 198 A HA -0.195 4.124 4.320 -0.001 0.000 0.217 198 A C 1.986 179.790 177.584 0.367 0.000 1.175 198 A CA 1.313 53.632 52.037 0.470 0.000 0.627 198 A CB -0.795 18.594 19.000 0.648 0.000 0.815 198 A HN 0.541 nan 8.150 nan 0.000 0.443 199 Y N 0.429 120.843 120.300 0.190 0.000 2.200 199 Y HA -0.137 4.412 4.550 -0.001 0.000 0.290 199 Y C 2.923 178.891 175.900 0.114 0.000 1.137 199 Y CA 1.623 59.795 58.100 0.120 0.000 1.163 199 Y CB -0.385 38.110 38.460 0.058 0.000 0.988 199 Y HN 0.327 nan 8.280 nan 0.000 0.518 200 S N -0.877 114.966 115.700 0.239 0.000 2.359 200 S HA -0.192 4.277 4.470 -0.001 0.000 0.224 200 S C 2.070 176.705 174.600 0.057 0.000 1.035 200 S CA 1.761 60.039 58.200 0.130 0.000 1.018 200 S CB -0.870 62.420 63.200 0.150 0.000 0.876 200 S HN 0.300 nan 8.310 nan 0.000 0.448 201 V N 2.154 122.159 119.914 0.152 0.000 2.343 201 V HA -0.132 3.987 4.120 -0.001 0.000 0.247 201 V C 2.860 179.078 176.094 0.207 0.000 1.051 201 V CA 1.765 64.211 62.300 0.243 0.000 1.036 201 V CB -1.394 30.607 31.823 0.297 0.000 0.654 201 V HN 0.623 nan 8.190 nan 0.000 0.451 202 A N -0.105 122.784 122.820 0.114 0.000 1.908 202 A HA -0.210 4.109 4.320 -0.001 0.000 0.218 202 A C 2.310 179.848 177.584 -0.076 0.000 1.181 202 A CA 1.619 53.685 52.037 0.049 0.000 0.627 202 A CB -0.435 18.579 19.000 0.022 0.000 0.818 202 A HN 0.396 nan 8.150 nan 0.000 0.445 203 R N -0.500 119.864 120.500 -0.226 0.000 2.115 203 R HA -0.073 4.266 4.340 -0.001 0.000 0.226 203 R C 2.238 178.429 176.300 -0.183 0.000 1.100 203 R CA 1.479 57.438 56.100 -0.235 0.000 0.980 203 R CB -0.894 29.220 30.300 -0.310 0.000 0.875 203 R HN 0.870 nan 8.270 nan 0.000 0.445 204 Q N -0.602 119.058 119.800 -0.234 0.000 2.083 204 Q HA -0.055 4.284 4.340 -0.001 0.000 0.198 204 Q C 0.353 175.994 176.000 -0.598 0.000 0.969 204 Q CA 1.278 56.804 55.803 -0.462 0.000 0.838 204 Q CB 0.145 28.475 28.738 -0.680 0.000 0.900 204 Q HN 0.230 nan 8.270 nan 0.000 0.436 205 F N 0.638 120.575 119.950 -0.021 0.000 2.647 205 F HA 0.295 4.821 4.527 -0.001 0.000 0.300 205 F C 0.041 175.829 175.800 -0.020 0.000 1.106 205 F CA -0.175 57.816 58.000 -0.016 0.000 1.313 205 F CB -0.295 38.699 39.000 -0.010 0.000 1.007 205 F HN 0.127 nan 8.300 nan 0.000 0.536 206 N N 1.702 120.433 118.700 0.051 0.000 2.696 206 N HA -0.193 4.546 4.740 -0.001 0.000 0.256 206 N C -0.665 174.879 175.510 0.055 0.000 1.031 206 N CA -0.194 52.872 53.050 0.027 0.000 0.730 206 N CB -0.686 37.815 38.487 0.023 0.000 0.894 206 N HN 0.279 nan 8.380 nan 0.000 0.544 207 L N 0.377 121.642 121.223 0.069 0.000 2.391 207 L HA 0.632 4.971 4.340 -0.001 0.000 0.266 207 L C 0.705 177.624 176.870 0.081 0.000 1.035 207 L CA -1.161 53.727 54.840 0.079 0.000 0.877 207 L CB 0.755 42.876 42.059 0.103 0.000 1.504 207 L HN 0.038 nan 8.230 nan 0.000 0.503 208 I N 1.367 122.018 120.570 0.135 0.000 2.342 208 I HA 0.258 4.427 4.170 -0.001 0.000 0.291 208 I C -2.227 174.116 176.117 0.377 0.000 1.010 208 I CA -1.636 59.786 61.300 0.204 0.000 1.308 208 I CB 1.329 39.465 38.000 0.226 0.000 1.400 208 I HN 0.200 nan 8.210 nan 0.000 0.488 209 P HA 0.252 nan 4.420 nan 0.000 0.276 209 P C -2.531 174.690 177.300 -0.132 0.000 1.252 209 P CA -1.454 61.742 63.100 0.160 0.000 0.802 209 P CB 0.092 31.855 31.700 0.105 0.000 1.035 210 P HA 0.165 nan 4.420 nan 0.000 0.278 210 P C 0.266 177.210 177.300 -0.593 0.000 1.238 210 P CA -0.071 62.262 63.100 -1.278 0.000 0.794 210 P CB 0.865 31.636 31.700 -1.548 0.000 0.955 211 I N -0.682 119.560 120.570 -0.547 0.000 3.941 211 I HA 0.321 4.490 4.170 -0.001 0.000 0.321 211 I C 0.499 176.456 176.117 -0.267 0.000 1.284 211 I CA -0.019 61.086 61.300 -0.326 0.000 1.226 211 I CB 0.313 38.118 38.000 -0.324 0.000 1.045 211 I HN 0.222 nan 8.210 nan 0.000 0.420 212 C N 1.076 120.194 119.300 -0.304 0.000 3.239 212 C HA 0.666 5.125 4.460 -0.001 0.000 0.329 212 C C -1.542 173.428 174.990 -0.034 0.000 1.252 212 C CA -0.420 58.526 59.018 -0.120 0.000 1.323 212 C CB 1.658 29.392 27.740 -0.009 0.000 1.663 212 C HN 0.513 nan 8.230 nan 0.000 0.487 213 E N 2.526 122.746 120.200 0.034 0.000 2.199 213 E HA 0.416 4.765 4.350 -0.001 0.000 0.265 213 E C -1.106 175.546 176.600 0.088 0.000 0.882 213 E CA 0.043 56.473 56.400 0.050 0.000 0.759 213 E CB 1.439 31.130 29.700 -0.015 0.000 1.148 213 E HN 0.693 nan 8.360 nan 0.000 0.412 214 Q N 3.110 122.965 119.800 0.091 0.000 2.406 214 Q HA 0.577 4.916 4.340 -0.001 0.000 0.242 214 Q C -1.186 174.993 176.000 0.299 0.000 1.036 214 Q CA -0.497 55.347 55.803 0.068 0.000 0.904 214 Q CB 0.952 29.526 28.738 -0.273 0.000 1.244 214 Q HN 0.640 nan 8.270 nan 0.000 0.478 215 A N 3.408 126.245 122.820 0.028 0.000 2.355 215 A HA 0.360 4.679 4.320 -0.001 0.000 0.324 215 A C -0.640 176.327 177.584 -1.028 0.000 1.117 215 A CA -0.716 51.166 52.037 -0.259 0.000 0.785 215 A CB 1.183 20.076 19.000 -0.179 0.000 1.254 215 A HN 0.772 nan 8.150 nan 0.000 0.453 216 E N 0.470 119.775 120.200 -1.492 0.000 2.384 216 E HA 0.294 4.644 4.350 -0.001 0.000 0.266 216 E C -1.761 174.500 176.600 -0.565 0.000 1.012 216 E CA 0.164 55.589 56.400 -1.626 0.000 0.901 216 E CB 0.418 29.233 29.700 -1.474 0.000 0.967 216 E HN 0.533 nan 8.360 nan 0.000 0.435 217 Y N 4.447 124.453 120.300 -0.489 0.000 2.323 217 Y HA 0.281 4.830 4.550 -0.002 0.000 0.322 217 Y C -1.554 174.326 175.900 -0.033 0.000 1.133 217 Y CA -0.521 57.414 58.100 -0.275 0.000 1.093 217 Y CB 0.796 39.138 38.460 -0.198 0.000 1.203 217 Y HN 0.786 nan 8.280 nan 0.000 0.427 218 H N 2.046 120.956 119.070 -0.267 0.000 2.932 218 H HA 0.390 4.945 4.556 -0.002 0.000 0.307 218 H C 0.081 175.205 175.328 -0.339 0.000 1.391 218 H CA -1.011 54.894 56.048 -0.239 0.000 1.130 218 H CB 0.612 30.327 29.762 -0.080 0.000 1.836 218 H HN 0.440 nan 8.280 nan 0.000 0.522 219 M N -0.394 118.887 119.600 -0.533 0.000 2.426 219 M HA -0.054 4.425 4.480 -0.001 0.000 0.261 219 M C -0.001 175.881 176.300 -0.697 0.000 1.068 219 M CA 1.881 56.540 55.300 -1.068 0.000 1.066 219 M CB -0.365 31.403 32.600 -1.387 0.000 1.399 219 M HN 0.386 nan 8.290 nan 0.000 0.449 220 F N -0.717 119.305 119.950 0.120 0.000 2.647 220 F HA 0.315 4.841 4.527 -0.001 0.000 0.300 220 F C 0.368 176.167 175.800 -0.003 0.000 1.106 220 F CA -0.262 57.809 58.000 0.119 0.000 1.313 220 F CB 0.223 39.355 39.000 0.220 0.000 1.007 220 F HN 0.018 nan 8.300 nan 0.000 0.536 221 Q N 0.350 120.059 119.800 -0.151 0.000 3.025 221 Q HA 0.347 4.686 4.340 -0.001 0.000 0.216 221 Q C 0.069 176.040 176.000 -0.048 0.000 0.828 221 Q CA 0.063 55.746 55.803 -0.200 0.000 0.806 221 Q CB 0.610 29.032 28.738 -0.527 0.000 1.423 221 Q HN 0.367 nan 8.270 nan 0.000 0.455 222 R N 1.026 121.591 120.500 0.108 0.000 2.383 222 R HA 0.191 4.530 4.340 -0.001 0.000 0.205 222 R C 1.262 177.652 176.300 0.150 0.000 0.875 222 R CA -0.281 55.989 56.100 0.283 0.000 1.039 222 R CB 0.314 30.804 30.300 0.316 0.000 1.267 222 R HN 0.356 nan 8.270 nan 0.000 0.635 223 E N 2.625 122.878 120.200 0.089 0.000 2.045 223 E HA -0.299 4.050 4.350 -0.001 0.000 0.212 223 E C 1.637 178.242 176.600 0.008 0.000 1.039 223 E CA 1.838 58.270 56.400 0.054 0.000 0.860 223 E CB 0.003 29.736 29.700 0.056 0.000 0.776 223 E HN 0.169 nan 8.360 nan 0.000 0.467 224 K N -0.068 120.326 120.400 -0.011 0.000 2.001 224 K HA -0.161 4.159 4.320 -0.001 0.000 0.214 224 K C 2.276 178.812 176.600 -0.107 0.000 1.050 224 K CA 2.005 58.266 56.287 -0.043 0.000 0.934 224 K CB -0.221 32.253 32.500 -0.044 0.000 0.718 224 K HN 0.040 nan 8.250 nan 0.000 0.443 225 V N 1.296 121.098 119.914 -0.186 0.000 2.427 225 V HA -0.199 3.920 4.120 -0.001 0.000 0.248 225 V C 2.014 177.888 176.094 -0.367 0.000 1.051 225 V CA 1.980 64.053 62.300 -0.379 0.000 1.048 225 V CB -0.401 30.946 31.823 -0.793 0.000 0.666 225 V HN 0.395 nan 8.190 nan 0.000 0.456 226 E N -0.686 119.368 120.200 -0.244 0.000 2.170 226 E HA -0.068 4.281 4.350 -0.001 0.000 0.191 226 E C 2.068 178.611 176.600 -0.095 0.000 0.981 226 E CA 0.996 57.294 56.400 -0.170 0.000 0.830 226 E CB 0.267 29.933 29.700 -0.058 0.000 0.775 226 E HN 0.472 nan 8.360 nan 0.000 0.470 227 V N 0.458 120.338 119.914 -0.055 0.000 2.690 227 V HA -0.086 4.033 4.120 -0.001 0.000 0.240 227 V C 1.951 178.033 176.094 -0.020 0.000 1.078 227 V CA 0.883 63.172 62.300 -0.019 0.000 1.102 227 V CB -0.136 31.697 31.823 0.017 0.000 0.800 227 V HN 0.104 nan 8.190 nan 0.000 0.479 228 Q N 0.062 119.845 119.800 -0.028 0.000 2.089 228 Q HA 0.058 4.397 4.340 -0.001 0.000 0.195 228 Q C 2.318 178.299 176.000 -0.032 0.000 0.963 228 Q CA 1.164 56.956 55.803 -0.018 0.000 0.834 228 Q CB -0.116 28.618 28.738 -0.007 0.000 0.906 228 Q HN 0.471 nan 8.270 nan 0.000 0.452 229 L N 0.762 121.943 121.223 -0.070 0.000 2.079 229 L HA -0.154 4.185 4.340 -0.001 0.000 0.210 229 L C -0.625 176.203 176.870 -0.070 0.000 1.081 229 L CA 1.139 55.929 54.840 -0.083 0.000 0.752 229 L CB -1.634 40.338 42.059 -0.145 0.000 0.896 229 L HN 0.155 nan 8.230 nan 0.000 0.433 230 P HA -0.154 nan 4.420 nan 0.000 0.218 230 P C 1.406 178.740 177.300 0.057 0.000 1.148 230 P CA 1.080 64.154 63.100 -0.042 0.000 0.822 230 P CB 0.046 31.732 31.700 -0.024 0.000 0.784 231 E N -0.446 119.786 120.200 0.053 0.000 2.072 231 E HA -0.100 4.249 4.350 -0.001 0.000 0.191 231 E C 2.084 178.694 176.600 0.017 0.000 0.985 231 E CA 0.997 57.437 56.400 0.067 0.000 0.801 231 E CB -0.834 28.885 29.700 0.032 0.000 0.750 231 E HN 0.329 nan 8.360 nan 0.000 0.452 232 L N 0.072 121.286 121.223 -0.014 0.000 2.141 232 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 232 L C 2.436 179.256 176.870 -0.084 0.000 1.094 232 L CA 0.719 55.524 54.840 -0.058 0.000 0.763 232 L CB -0.399 41.632 42.059 -0.047 0.000 0.908 232 L HN 0.053 nan 8.230 nan 0.000 0.437 233 F N 0.397 120.218 119.950 -0.216 0.000 2.084 233 F HA -0.225 4.301 4.527 -0.001 0.000 0.296 233 F C 2.746 178.377 175.800 -0.281 0.000 1.111 233 F CA 1.692 59.516 58.000 -0.294 0.000 1.224 233 F CB -0.345 38.401 39.000 -0.423 0.000 0.991 233 F HN 0.107 nan 8.300 nan 0.000 0.471 234 H N 0.280 119.227 119.070 -0.205 0.000 2.462 234 H HA -0.010 4.545 4.556 -0.002 0.000 0.292 234 H C 2.066 177.233 175.328 -0.268 0.000 1.049 234 H CA 1.374 57.245 56.048 -0.294 0.000 1.334 234 H CB -0.183 29.533 29.762 -0.077 0.000 1.404 234 H HN 0.376 nan 8.280 nan 0.000 0.544 235 K N 0.572 120.901 120.400 -0.118 0.000 2.044 235 K HA 0.073 4.392 4.320 -0.001 0.000 0.204 235 K C 1.600 178.015 176.600 -0.310 0.000 1.045 235 K CA 1.188 57.372 56.287 -0.171 0.000 0.951 235 K CB 0.387 32.802 32.500 -0.142 0.000 0.738 235 K HN 0.258 nan 8.250 nan 0.000 0.443 236 I N -4.030 116.314 120.570 -0.377 0.000 3.817 236 I HA 0.423 4.592 4.170 -0.001 0.000 0.325 236 I C 0.465 176.386 176.117 -0.328 0.000 1.550 236 I CA -0.251 60.732 61.300 -0.529 0.000 1.100 236 I CB 0.931 38.424 38.000 -0.845 0.000 1.216 236 I HN 0.229 nan 8.210 nan 0.000 0.481 237 G N 1.802 110.394 108.800 -0.347 0.000 2.186 237 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.266 237 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.266 237 G C 0.322 175.134 174.900 -0.147 0.000 0.982 237 G CA 0.393 45.291 45.100 -0.335 0.000 0.670 237 G HN 0.363 nan 8.290 nan 0.000 0.533 238 V N 1.008 120.852 119.914 -0.117 0.000 2.599 238 V HA 0.474 4.593 4.120 -0.001 0.000 0.300 238 V C 1.437 177.548 176.094 0.027 0.000 1.034 238 V CA 0.606 62.863 62.300 -0.072 0.000 1.115 238 V CB 1.003 32.767 31.823 -0.099 0.000 0.934 238 V HN 0.671 nan 8.190 nan 0.000 0.485 239 G N 3.282 112.071 108.800 -0.018 0.000 2.451 239 G HA2 0.627 4.586 3.960 -0.001 0.000 0.303 239 G HA3 0.627 4.586 3.960 -0.001 0.000 0.303 239 G C -0.415 174.441 174.900 -0.073 0.000 1.166 239 G CA -0.233 44.848 45.100 -0.032 0.000 0.884 239 G HN 1.124 nan 8.290 nan 0.000 0.514 240 A N 1.511 124.254 122.820 -0.128 0.000 2.273 240 A HA 0.647 4.966 4.320 -0.001 0.000 0.315 240 A C -0.222 177.293 177.584 -0.114 0.000 1.256 240 A CA -0.536 51.419 52.037 -0.137 0.000 0.851 240 A CB 0.751 19.617 19.000 -0.224 0.000 1.172 240 A HN 0.709 nan 8.150 nan 0.000 0.508 241 M N 4.441 124.010 119.600 -0.052 0.000 2.072 241 M HA 0.379 4.858 4.480 -0.001 0.000 0.331 241 M C 0.037 176.330 176.300 -0.011 0.000 1.004 241 M CA -0.233 55.052 55.300 -0.025 0.000 0.952 241 M CB 1.082 33.697 32.600 0.026 0.000 1.511 241 M HN 0.775 nan 8.290 nan 0.000 0.422 242 T N 2.784 117.328 114.554 -0.017 0.000 2.928 242 T HA 0.655 5.004 4.350 -0.001 0.000 0.284 242 T C -0.552 174.229 174.700 0.136 0.000 1.008 242 T CA -0.704 61.386 62.100 -0.017 0.000 1.057 242 T CB 0.968 69.842 68.868 0.010 0.000 1.018 242 T HN 0.821 nan 8.240 nan 0.000 0.493 243 W N -1.189 120.154 121.300 0.071 0.000 2.929 243 W HA 0.575 5.234 4.660 -0.001 0.000 0.345 243 W C -0.465 176.164 176.519 0.183 0.000 1.151 243 W CA -1.339 56.062 57.345 0.092 0.000 1.111 243 W CB 0.211 29.691 29.460 0.033 0.000 1.449 243 W HN 0.792 nan 8.180 nan 0.000 0.572 244 S N 1.945 118.024 115.700 0.632 0.000 3.550 244 S HA -0.169 4.301 4.470 -0.001 0.000 0.372 244 S C -1.051 173.767 174.600 0.363 0.000 0.966 244 S CA 0.855 59.376 58.200 0.535 0.000 1.229 244 S CB -1.212 62.434 63.200 0.743 0.000 0.917 244 S HN 0.467 nan 8.310 nan 0.000 0.496 245 P HA -0.039 nan 4.420 nan 0.000 0.225 245 P C 0.715 178.097 177.300 0.138 0.000 1.148 245 P CA 0.890 64.105 63.100 0.192 0.000 0.779 245 P CB 0.055 31.843 31.700 0.147 0.000 0.780 246 L N -1.472 119.819 121.223 0.113 0.000 2.910 246 L HA 0.441 4.780 4.340 -0.001 0.000 0.252 246 L C 0.743 177.607 176.870 -0.010 0.000 1.195 246 L CA -0.253 54.614 54.840 0.046 0.000 1.003 246 L CB -0.345 41.750 42.059 0.060 0.000 1.328 246 L HN -0.151 nan 8.230 nan 0.000 0.540 247 A N -1.071 121.685 122.820 -0.106 0.000 2.687 247 A HA -0.295 4.024 4.320 -0.001 0.000 0.299 247 A C 1.185 178.809 177.584 0.067 0.000 1.497 247 A CA 0.532 52.426 52.037 -0.237 0.000 0.751 247 A CB -2.257 16.432 19.000 -0.518 0.000 1.048 247 A HN 0.683 nan 8.150 nan 0.000 0.464 248 C N -3.827 115.590 119.300 0.195 0.000 4.465 248 C HA 0.053 4.512 4.460 -0.001 0.000 0.274 248 C C 2.562 177.624 174.990 0.119 0.000 1.337 248 C CA 1.466 60.602 59.018 0.196 0.000 1.822 248 C CB -1.989 25.881 27.740 0.217 0.000 1.357 248 C HN 2.934 nan 8.230 nan 0.000 0.753 249 G N -0.974 107.895 108.800 0.114 0.000 2.201 249 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.212 249 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.212 249 G C 0.461 175.461 174.900 0.168 0.000 0.994 249 G CA 0.348 45.514 45.100 0.109 0.000 0.644 249 G HN 0.597 nan 8.290 nan 0.000 0.508 250 I N 0.870 121.560 120.570 0.200 0.000 2.286 250 I HA -0.153 4.016 4.170 -0.001 0.000 0.248 250 I C 2.650 178.859 176.117 0.152 0.000 1.115 250 I CA 1.501 62.940 61.300 0.232 0.000 1.392 250 I CB -0.280 37.769 38.000 0.081 0.000 1.065 250 I HN 0.156 nan 8.210 nan 0.000 0.418 251 V N 0.782 120.754 119.914 0.097 0.000 2.913 251 V HA -0.212 3.907 4.120 -0.001 0.000 0.260 251 V C 2.539 178.651 176.094 0.030 0.000 1.098 251 V CA 1.857 64.201 62.300 0.073 0.000 1.121 251 V CB -0.775 31.049 31.823 0.002 0.000 0.714 251 V HN 0.602 nan 8.190 nan 0.000 0.487 252 S N 0.528 116.239 115.700 0.018 0.000 2.447 252 S HA 0.060 4.530 4.470 -0.001 0.000 0.233 252 S C 1.799 176.380 174.600 -0.032 0.000 1.006 252 S CA 1.010 59.197 58.200 -0.021 0.000 0.957 252 S CB -0.138 63.031 63.200 -0.051 0.000 0.773 252 S HN 1.246 nan 8.310 nan 0.000 0.507 253 G N 2.185 110.981 108.800 -0.006 0.000 2.143 253 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.248 253 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.248 253 G C 0.594 175.451 174.900 -0.071 0.000 0.991 253 G CA 0.549 45.647 45.100 -0.004 0.000 0.689 253 G HN 0.844 nan 8.290 nan 0.000 0.522 254 K N -0.903 119.377 120.400 -0.201 0.000 2.504 254 K HA 0.145 4.464 4.320 -0.001 0.000 0.195 254 K C 0.987 177.357 176.600 -0.383 0.000 1.036 254 K CA 0.869 56.957 56.287 -0.331 0.000 0.984 254 K CB -0.013 32.197 32.500 -0.483 0.000 0.788 254 K HN 0.371 nan 8.250 nan 0.000 0.488 255 Y N 2.345 122.626 120.300 -0.032 0.000 2.708 255 Y HA 0.092 4.641 4.550 -0.001 0.000 0.287 255 Y C 0.728 176.608 175.900 -0.033 0.000 1.145 255 Y CA -1.011 57.067 58.100 -0.037 0.000 1.249 255 Y CB 0.099 38.529 38.460 -0.049 0.000 1.152 255 Y HN 0.276 nan 8.280 nan 0.000 0.532 256 D N -1.542 118.895 120.400 0.063 0.000 2.378 256 D HA -0.057 4.582 4.640 -0.001 0.000 0.227 256 D C 0.860 177.178 176.300 0.030 0.000 1.012 256 D CA 0.650 54.673 54.000 0.038 0.000 0.905 256 D CB 0.392 41.198 40.800 0.010 0.000 0.895 256 D HN 0.208 nan 8.370 nan 0.000 0.532 257 S N -0.971 114.751 115.700 0.038 0.000 2.924 257 S HA 0.495 4.964 4.470 -0.001 0.000 0.244 257 S C 0.082 174.705 174.600 0.038 0.000 0.842 257 S CA 0.157 58.373 58.200 0.027 0.000 1.086 257 S CB -0.235 62.970 63.200 0.008 0.000 1.295 257 S HN 0.753 nan 8.310 nan 0.000 0.500 258 G N 1.659 110.499 108.800 0.067 0.000 2.396 258 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.254 258 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.254 258 G C -1.261 173.736 174.900 0.163 0.000 1.248 258 G CA -0.561 44.584 45.100 0.075 0.000 1.033 258 G HN 0.368 nan 8.290 nan 0.000 0.502 259 I N 2.229 122.879 120.570 0.134 0.000 2.313 259 I HA 0.320 4.490 4.170 -0.001 0.000 0.286 259 I C -1.932 174.269 176.117 0.139 0.000 1.091 259 I CA -2.009 59.419 61.300 0.212 0.000 1.216 259 I CB -0.094 37.959 38.000 0.088 0.000 1.434 259 I HN 0.146 nan 8.210 nan 0.000 0.487 260 P HA 0.144 nan 4.420 nan 0.000 0.267 260 P C -2.410 174.929 177.300 0.065 0.000 1.200 260 P CA -0.686 62.429 63.100 0.025 0.000 0.772 260 P CB -0.126 31.528 31.700 -0.077 0.000 0.855 261 P HA -0.035 nan 4.420 nan 0.000 0.267 261 P C -0.381 177.103 177.300 0.306 0.000 1.200 261 P CA 0.494 63.707 63.100 0.188 0.000 0.772 261 P CB 0.010 31.840 31.700 0.217 0.000 0.855 262 Y N -1.552 118.726 120.300 -0.037 0.000 4.916 262 Y HA -0.289 4.260 4.550 -0.001 0.000 0.247 262 Y C 1.101 176.961 175.900 -0.067 0.000 0.962 262 Y CA 1.258 59.327 58.100 -0.052 0.000 1.933 262 Y CB -2.722 35.707 38.460 -0.051 0.000 1.451 262 Y HN 0.392 nan 8.280 nan 0.000 0.539 263 S N 0.746 116.493 115.700 0.078 0.000 2.584 263 S HA 0.188 4.657 4.470 -0.001 0.000 0.270 263 S C 1.382 175.970 174.600 -0.020 0.000 1.346 263 S CA -0.095 58.125 58.200 0.033 0.000 1.018 263 S CB 1.558 64.812 63.200 0.091 0.000 0.899 263 S HN 0.463 nan 8.310 nan 0.000 0.542 264 R N 1.370 121.832 120.500 -0.065 0.000 2.103 264 R HA -0.159 4.180 4.340 -0.001 0.000 0.242 264 R C 2.223 178.367 176.300 -0.260 0.000 1.142 264 R CA 1.608 57.552 56.100 -0.260 0.000 0.960 264 R CB -1.108 29.004 30.300 -0.314 0.000 0.858 264 R HN 0.878 nan 8.270 nan 0.000 0.439 265 A N 0.177 122.927 122.820 -0.117 0.000 2.125 265 A HA -0.113 4.206 4.320 -0.001 0.000 0.219 265 A C 1.884 179.391 177.584 -0.128 0.000 1.156 265 A CA 1.607 53.518 52.037 -0.211 0.000 0.671 265 A CB -0.311 18.462 19.000 -0.378 0.000 0.794 265 A HN 0.582 nan 8.150 nan 0.000 0.459 266 S N -1.295 114.365 115.700 -0.065 0.000 2.540 266 S HA 0.418 4.887 4.470 -0.001 0.000 0.218 266 S C 0.349 174.906 174.600 -0.072 0.000 0.977 266 S CA -0.507 57.663 58.200 -0.050 0.000 0.918 266 S CB -0.420 62.771 63.200 -0.015 0.000 0.806 266 S HN 0.332 nan 8.310 nan 0.000 0.496 267 L N 2.047 123.210 121.223 -0.099 0.000 2.418 267 L HA 0.372 4.711 4.340 -0.001 0.000 0.265 267 L C 0.648 177.562 176.870 0.075 0.000 1.143 267 L CA -0.683 54.111 54.840 -0.076 0.000 0.809 267 L CB 0.653 42.575 42.059 -0.227 0.000 1.124 267 L HN 0.177 nan 8.230 nan 0.000 0.456 268 K N 1.051 121.502 120.400 0.084 0.000 2.401 268 K HA 0.165 4.485 4.320 -0.001 0.000 0.278 268 K C 0.842 177.573 176.600 0.219 0.000 1.018 268 K CA 0.862 57.216 56.287 0.112 0.000 0.981 268 K CB 0.399 32.939 32.500 0.067 0.000 0.933 268 K HN 0.807 nan 8.250 nan 0.000 0.477 269 G N 3.435 112.314 108.800 0.131 0.000 2.176 269 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.253 269 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.253 269 G C -0.135 174.718 174.900 -0.080 0.000 0.979 269 G CA 0.376 45.505 45.100 0.049 0.000 0.641 269 G HN 0.676 nan 8.290 nan 0.000 0.530 270 Y N -0.147 120.168 120.300 0.024 0.000 2.713 270 Y HA 0.429 4.979 4.550 -0.001 0.000 0.269 270 Y C 1.812 177.457 175.900 -0.424 0.000 1.106 270 Y CA 0.196 58.138 58.100 -0.264 0.000 1.174 270 Y CB 0.700 38.955 38.460 -0.341 0.000 1.186 270 Y HN 0.266 nan 8.280 nan 0.000 0.555 271 Q N 0.916 120.675 119.800 -0.068 0.000 2.224 271 Q HA -0.139 4.200 4.340 -0.001 0.000 0.203 271 Q C 1.998 177.956 176.000 -0.069 0.000 0.970 271 Q CA 2.059 57.829 55.803 -0.055 0.000 0.865 271 Q CB -0.294 28.462 28.738 0.029 0.000 0.922 271 Q HN 0.683 nan 8.270 nan 0.000 0.445 272 W N -0.416 120.889 121.300 0.008 0.000 2.374 272 W HA -0.130 4.529 4.660 -0.002 0.000 0.288 272 W C 1.188 177.722 176.519 0.025 0.000 1.218 272 W CA 0.610 57.962 57.345 0.013 0.000 1.245 272 W CB -0.931 28.537 29.460 0.012 0.000 1.126 272 W HN 0.278 nan 8.180 nan 0.000 0.545 273 L N 2.127 122.749 121.223 -1.001 0.000 2.072 273 L HA -0.031 4.308 4.340 -0.001 0.000 0.205 273 L C 2.775 179.370 176.870 -0.457 0.000 1.079 273 L CA 2.284 56.578 54.840 -0.910 0.000 0.752 273 L CB -1.070 40.263 42.059 -1.210 0.000 0.906 273 L HN -0.071 nan 8.230 nan 0.000 0.436 274 K N -0.639 119.529 120.400 -0.387 0.000 2.057 274 K HA -0.193 4.126 4.320 -0.001 0.000 0.207 274 K C 1.652 178.141 176.600 -0.185 0.000 1.049 274 K CA 1.774 57.892 56.287 -0.282 0.000 0.931 274 K CB -0.141 32.243 32.500 -0.192 0.000 0.714 274 K HN 0.406 nan 8.250 nan 0.000 0.440 275 D N 0.770 121.103 120.400 -0.112 0.000 2.117 275 D HA -0.139 4.500 4.640 -0.001 0.000 0.197 275 D C 1.702 177.973 176.300 -0.048 0.000 0.987 275 D CA 1.185 55.157 54.000 -0.048 0.000 0.829 275 D CB 0.011 40.820 40.800 0.015 0.000 0.961 275 D HN 0.293 nan 8.370 nan 0.000 0.460 276 K N 0.300 120.674 120.400 -0.043 0.000 2.097 276 K HA -0.026 4.293 4.320 -0.001 0.000 0.205 276 K C 2.308 178.846 176.600 -0.103 0.000 1.050 276 K CA 0.559 56.828 56.287 -0.030 0.000 0.938 276 K CB 0.070 32.592 32.500 0.035 0.000 0.718 276 K HN 0.182 nan 8.250 nan 0.000 0.442 277 I N 0.922 121.382 120.570 -0.183 0.000 2.286 277 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 277 I C 1.894 177.922 176.117 -0.149 0.000 1.104 277 I CA 1.134 62.298 61.300 -0.227 0.000 1.397 277 I CB -0.111 37.633 38.000 -0.428 0.000 1.072 277 I HN 0.085 nan 8.210 nan 0.000 0.417 278 L N 0.652 121.800 121.223 -0.125 0.000 2.599 278 L HA 0.030 4.370 4.340 -0.001 0.000 0.230 278 L C 1.428 178.264 176.870 -0.057 0.000 1.141 278 L CA -0.238 54.555 54.840 -0.079 0.000 0.877 278 L CB -0.523 41.495 42.059 -0.068 0.000 1.009 278 L HN 0.291 nan 8.230 nan 0.000 0.447 279 S N -1.265 114.400 115.700 -0.058 0.000 2.608 279 S HA -0.023 4.446 4.470 -0.001 0.000 0.261 279 S C 1.101 175.675 174.600 -0.044 0.000 1.314 279 S CA -0.474 57.703 58.200 -0.040 0.000 0.992 279 S CB 1.347 64.529 63.200 -0.030 0.000 0.935 279 S HN 0.255 nan 8.310 nan 0.000 0.564 280 E N 0.453 120.634 120.200 -0.032 0.000 2.058 280 E HA -0.245 4.104 4.350 -0.001 0.000 0.194 280 E C 1.939 178.511 176.600 -0.047 0.000 0.997 280 E CA 1.522 57.903 56.400 -0.032 0.000 0.801 280 E CB -0.204 29.484 29.700 -0.020 0.000 0.746 280 E HN 0.886 nan 8.360 nan 0.000 0.450 281 E N -0.737 119.432 120.200 -0.052 0.000 2.150 281 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 281 E C 1.963 178.483 176.600 -0.133 0.000 0.985 281 E CA 0.950 57.303 56.400 -0.078 0.000 0.814 281 E CB -0.196 29.467 29.700 -0.062 0.000 0.752 281 E HN 0.350 nan 8.360 nan 0.000 0.466 282 G N 0.691 109.420 108.800 -0.118 0.000 2.448 282 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.219 282 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.219 282 G C 1.591 176.410 174.900 -0.136 0.000 1.127 282 G CA 0.194 45.204 45.100 -0.150 0.000 0.766 282 G HN 0.077 nan 8.290 nan 0.000 0.552 283 R N -0.087 120.357 120.500 -0.094 0.000 2.173 283 R HA 0.166 4.505 4.340 -0.001 0.000 0.208 283 R C 2.276 178.537 176.300 -0.065 0.000 1.035 283 R CA 0.398 56.459 56.100 -0.065 0.000 1.004 283 R CB -0.618 29.657 30.300 -0.042 0.000 0.917 283 R HN 0.399 nan 8.270 nan 0.000 0.462 284 R N 1.151 121.602 120.500 -0.082 0.000 2.148 284 R HA -0.041 4.298 4.340 -0.001 0.000 0.223 284 R C 1.796 178.043 176.300 -0.089 0.000 1.088 284 R CA 1.122 57.183 56.100 -0.065 0.000 0.985 284 R CB 0.145 30.410 30.300 -0.057 0.000 0.880 284 R HN 0.264 nan 8.270 nan 0.000 0.451 285 Q N -0.411 119.263 119.800 -0.210 0.000 2.083 285 Q HA -0.136 4.204 4.340 -0.001 0.000 0.198 285 Q C 2.084 178.049 176.000 -0.058 0.000 0.969 285 Q CA 1.011 56.603 55.803 -0.352 0.000 0.838 285 Q CB 0.109 28.316 28.738 -0.883 0.000 0.900 285 Q HN 0.345 nan 8.270 nan 0.000 0.436 286 Q N 0.244 120.011 119.800 -0.056 0.000 2.084 286 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 286 Q C 2.125 178.140 176.000 0.026 0.000 0.978 286 Q CA 1.489 57.298 55.803 0.010 0.000 0.844 286 Q CB -0.359 28.381 28.738 0.003 0.000 0.898 286 Q HN 0.376 nan 8.270 nan 0.000 0.426 287 A N 1.546 124.373 122.820 0.012 0.000 1.908 287 A HA -0.218 4.101 4.320 -0.001 0.000 0.218 287 A C 2.096 179.701 177.584 0.035 0.000 1.181 287 A CA 1.761 53.808 52.037 0.017 0.000 0.627 287 A CB -0.355 18.650 19.000 0.008 0.000 0.818 287 A HN 0.287 nan 8.150 nan 0.000 0.445 288 K N -0.409 120.031 120.400 0.066 0.000 2.097 288 K HA 0.039 4.358 4.320 -0.001 0.000 0.205 288 K C 1.843 178.485 176.600 0.069 0.000 1.050 288 K CA 1.101 57.439 56.287 0.085 0.000 0.938 288 K CB -0.345 32.258 32.500 0.171 0.000 0.718 288 K HN 0.455 nan 8.250 nan 0.000 0.442 289 L N 1.224 122.509 121.223 0.103 0.000 2.012 289 L HA -0.207 4.132 4.340 -0.001 0.000 0.210 289 L C 2.616 179.496 176.870 0.017 0.000 1.073 289 L CA 1.105 55.982 54.840 0.062 0.000 0.748 289 L CB -0.454 41.658 42.059 0.089 0.000 0.891 289 L HN 0.127 nan 8.230 nan 0.000 0.431 290 K N 0.734 121.146 120.400 0.020 0.000 2.074 290 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 290 K C 1.854 178.453 176.600 -0.001 0.000 1.048 290 K CA 1.755 58.046 56.287 0.006 0.000 0.926 290 K CB -0.095 32.410 32.500 0.008 0.000 0.713 290 K HN 0.473 nan 8.250 nan 0.000 0.444 291 E N 0.217 120.417 120.200 0.000 0.000 2.072 291 E HA -0.128 4.222 4.350 -0.001 0.000 0.191 291 E C 2.217 178.805 176.600 -0.020 0.000 0.985 291 E CA 0.888 57.283 56.400 -0.007 0.000 0.801 291 E CB -0.115 29.584 29.700 -0.003 0.000 0.750 291 E HN 0.226 nan 8.360 nan 0.000 0.452 292 L N 0.961 122.163 121.223 -0.035 0.000 2.131 292 L HA -0.220 4.119 4.340 -0.001 0.000 0.210 292 L C 2.713 179.556 176.870 -0.045 0.000 1.092 292 L CA 0.924 55.727 54.840 -0.062 0.000 0.759 292 L CB -0.317 41.678 42.059 -0.107 0.000 0.903 292 L HN 0.130 nan 8.230 nan 0.000 0.435 293 Q N 0.640 120.422 119.800 -0.030 0.000 2.135 293 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 293 Q C 2.185 178.174 176.000 -0.018 0.000 0.981 293 Q CA 2.107 57.897 55.803 -0.023 0.000 0.856 293 Q CB -0.242 28.487 28.738 -0.016 0.000 0.902 293 Q HN 0.440 nan 8.270 nan 0.000 0.425 294 A N 0.285 123.095 122.820 -0.016 0.000 1.883 294 A HA -0.169 4.151 4.320 -0.001 0.000 0.217 294 A C 2.147 179.725 177.584 -0.011 0.000 1.186 294 A CA 1.692 53.722 52.037 -0.011 0.000 0.624 294 A CB -0.791 18.204 19.000 -0.008 0.000 0.822 294 A HN 0.502 nan 8.150 nan 0.000 0.444 295 I N -0.412 120.149 120.570 -0.014 0.000 2.315 295 I HA -0.243 3.926 4.170 -0.001 0.000 0.248 295 I C 2.951 179.063 176.117 -0.010 0.000 1.117 295 I CA 0.813 62.107 61.300 -0.011 0.000 1.404 295 I CB -0.431 37.560 38.000 -0.014 0.000 1.071 295 I HN 0.377 nan 8.210 nan 0.000 0.419 296 A N 1.810 124.621 122.820 -0.016 0.000 1.841 296 A HA -0.271 4.049 4.320 -0.001 0.000 0.216 296 A C 2.264 179.843 177.584 -0.008 0.000 1.199 296 A CA 2.188 54.217 52.037 -0.013 0.000 0.621 296 A CB -0.942 18.047 19.000 -0.019 0.000 0.835 296 A HN 0.619 nan 8.150 nan 0.000 0.445 297 E N -0.515 119.679 120.200 -0.009 0.000 2.153 297 E HA -0.242 4.107 4.350 -0.001 0.000 0.194 297 E C 2.086 178.683 176.600 -0.005 0.000 0.988 297 E CA 1.230 57.626 56.400 -0.007 0.000 0.811 297 E CB -0.367 29.328 29.700 -0.008 0.000 0.746 297 E HN 0.607 nan 8.360 nan 0.000 0.466 298 R N 0.496 120.993 120.500 -0.004 0.000 2.189 298 R HA 0.029 4.368 4.340 -0.001 0.000 0.218 298 R C 1.950 178.250 176.300 -0.000 0.000 1.074 298 R CA 0.636 56.734 56.100 -0.002 0.000 0.991 298 R CB 0.054 30.352 30.300 -0.002 0.000 0.883 298 R HN 0.286 nan 8.270 nan 0.000 0.457 299 L N -1.519 119.704 121.223 0.001 0.000 2.513 299 L HA 0.260 4.599 4.340 -0.001 0.000 0.222 299 L C 0.946 177.818 176.870 0.003 0.000 1.096 299 L CA 0.494 55.337 54.840 0.003 0.000 0.857 299 L CB 0.704 42.768 42.059 0.007 0.000 1.026 299 L HN 0.458 nan 8.230 nan 0.000 0.469 300 G N 0.579 109.379 108.800 0.000 0.000 2.140 300 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.211 300 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.211 300 G C 0.024 174.925 174.900 0.001 0.000 1.013 300 G CA -0.047 45.053 45.100 0.000 0.000 0.705 300 G HN 0.420 nan 8.290 nan 0.000 0.508 301 C N -1.197 118.104 119.300 0.000 0.000 3.213 301 C HA 0.987 5.446 4.460 -0.001 0.000 0.319 301 C C 0.891 175.879 174.990 -0.003 0.000 1.386 301 C CA 0.103 59.122 59.018 0.001 0.000 1.494 301 C CB 1.402 29.145 27.740 0.006 0.000 1.905 301 C HN 1.325 nan 8.230 nan 0.000 0.456 302 T N -0.556 113.996 114.554 -0.003 0.000 2.847 302 T HA 0.374 4.724 4.350 -0.001 0.000 0.279 302 T C 0.783 175.476 174.700 -0.012 0.000 0.984 302 T CA -0.294 61.801 62.100 -0.009 0.000 0.988 302 T CB 0.676 69.538 68.868 -0.008 0.000 1.040 302 T HN 0.989 nan 8.240 nan 0.000 0.528 303 L N 1.430 122.642 121.223 -0.019 0.000 2.017 303 L HA 0.191 4.530 4.340 -0.001 0.000 0.208 303 L C -0.883 175.972 176.870 -0.025 0.000 1.073 303 L CA 1.448 56.272 54.840 -0.028 0.000 0.745 303 L CB -1.723 40.317 42.059 -0.030 0.000 0.894 303 L HN 0.525 nan 8.230 nan 0.000 0.432 304 P HA -0.185 nan 4.420 nan 0.000 0.216 304 P C 1.476 178.782 177.300 0.010 0.000 1.150 304 P CA 1.486 64.585 63.100 -0.003 0.000 0.837 304 P CB -0.034 31.666 31.700 0.001 0.000 0.786 305 Q N -1.215 118.590 119.800 0.010 0.000 2.119 305 Q HA -0.141 4.198 4.340 -0.001 0.000 0.201 305 Q C 2.058 178.075 176.000 0.028 0.000 0.972 305 Q CA 0.933 56.748 55.803 0.019 0.000 0.847 305 Q CB -0.732 28.015 28.738 0.015 0.000 0.903 305 Q HN 0.192 nan 8.270 nan 0.000 0.433 306 L N 0.600 121.832 121.223 0.015 0.000 2.027 306 L HA -0.069 4.270 4.340 -0.001 0.000 0.206 306 L C 2.163 179.062 176.870 0.048 0.000 1.074 306 L CA 1.985 56.840 54.840 0.023 0.000 0.745 306 L CB -0.743 41.309 42.059 -0.013 0.000 0.898 306 L HN 0.097 nan 8.230 nan 0.000 0.433 307 A N -0.208 122.611 122.820 -0.000 0.000 1.902 307 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 307 A C 2.275 179.931 177.584 0.120 0.000 1.181 307 A CA 2.125 54.158 52.037 -0.007 0.000 0.623 307 A CB -0.873 18.084 19.000 -0.071 0.000 0.818 307 A HN 0.511 nan 8.150 nan 0.000 0.443 308 I N -0.346 120.275 120.570 0.084 0.000 2.202 308 I HA -0.250 3.920 4.170 -0.001 0.000 0.242 308 I C 2.970 179.143 176.117 0.093 0.000 1.091 308 I CA 1.035 62.387 61.300 0.088 0.000 1.368 308 I CB -0.364 37.669 38.000 0.056 0.000 1.058 308 I HN 0.351 nan 8.210 nan 0.000 0.410 309 A N 0.029 122.901 122.820 0.087 0.000 1.972 309 A HA -0.275 4.044 4.320 -0.001 0.000 0.219 309 A C 2.102 179.743 177.584 0.096 0.000 1.169 309 A CA 1.458 53.536 52.037 0.068 0.000 0.635 309 A CB -1.180 17.856 19.000 0.060 0.000 0.810 309 A HN 0.684 nan 8.150 nan 0.000 0.446 310 W N 0.059 121.328 121.300 -0.053 0.000 2.358 310 W HA -0.223 4.435 4.660 -0.002 0.000 0.303 310 W C 2.130 178.622 176.519 -0.046 0.000 1.208 310 W CA 1.767 59.073 57.345 -0.065 0.000 1.274 310 W CB -0.577 28.817 29.460 -0.110 0.000 1.138 310 W HN 0.328 nan 8.180 nan 0.000 0.515 311 C N 0.259 119.625 119.300 0.109 0.000 2.419 311 C HA -0.097 4.362 4.460 -0.001 0.000 0.283 311 C C 2.430 177.417 174.990 -0.005 0.000 1.373 311 C CA 0.874 59.905 59.018 0.021 0.000 1.781 311 C CB -1.476 26.341 27.740 0.129 0.000 1.886 311 C HN 0.317 nan 8.230 nan 0.000 0.520 312 L N 0.682 121.869 121.223 -0.060 0.000 2.640 312 L HA 0.089 4.428 4.340 -0.001 0.000 0.230 312 L C 2.560 179.348 176.870 -0.137 0.000 1.123 312 L CA 0.087 54.868 54.840 -0.098 0.000 0.900 312 L CB -0.445 41.566 42.059 -0.081 0.000 1.146 312 L HN 0.401 nan 8.230 nan 0.000 0.484 313 R N -0.116 120.276 120.500 -0.179 0.000 2.159 313 R HA -0.078 4.261 4.340 -0.001 0.000 0.237 313 R C 0.207 176.400 176.300 -0.178 0.000 1.131 313 R CA 0.957 56.951 56.100 -0.177 0.000 0.982 313 R CB -0.428 29.729 30.300 -0.239 0.000 0.868 313 R HN 0.268 nan 8.270 nan 0.000 0.453 314 N N 0.849 119.420 118.700 -0.215 0.000 2.417 314 N HA 0.047 4.786 4.740 -0.001 0.000 0.300 314 N C -0.156 175.228 175.510 -0.210 0.000 1.102 314 N CA -0.448 52.480 53.050 -0.203 0.000 0.886 314 N CB 1.860 40.207 38.487 -0.233 0.000 1.203 314 N HN 0.046 nan 8.380 nan 0.000 0.496 315 E N 0.921 121.001 120.200 -0.198 0.000 2.204 315 E HA -0.075 4.274 4.350 -0.001 0.000 0.195 315 E C 1.783 178.183 176.600 -0.334 0.000 0.990 315 E CA 0.938 57.200 56.400 -0.231 0.000 0.821 315 E CB -0.347 29.233 29.700 -0.200 0.000 0.750 315 E HN 0.830 nan 8.360 nan 0.000 0.477 316 G N 0.550 109.142 108.800 -0.345 0.000 2.507 316 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.221 316 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.221 316 G C 0.588 175.242 174.900 -0.409 0.000 1.119 316 G CA 0.618 45.464 45.100 -0.425 0.000 0.751 316 G HN 0.174 nan 8.290 nan 0.000 0.574 317 V N 1.142 120.851 119.914 -0.342 0.000 2.385 317 V HA 0.225 4.345 4.120 -0.001 0.000 0.269 317 V C 1.089 177.037 176.094 -0.244 0.000 1.043 317 V CA -0.034 62.092 62.300 -0.290 0.000 0.906 317 V CB 1.415 33.091 31.823 -0.245 0.000 0.995 317 V HN 0.233 nan 8.190 nan 0.000 0.467 318 S N 2.905 118.471 115.700 -0.223 0.000 2.371 318 S HA -0.005 4.464 4.470 -0.001 0.000 0.224 318 S C 0.810 175.311 174.600 -0.166 0.000 1.029 318 S CA 1.042 59.129 58.200 -0.188 0.000 0.978 318 S CB 0.133 63.240 63.200 -0.154 0.000 0.833 318 S HN 0.745 nan 8.310 nan 0.000 0.466 319 S N -0.170 115.446 115.700 -0.139 0.000 2.537 319 S HA 0.508 4.977 4.470 -0.001 0.000 0.271 319 S C -1.534 173.017 174.600 -0.082 0.000 1.148 319 S CA -0.680 57.439 58.200 -0.134 0.000 0.868 319 S CB 1.491 64.614 63.200 -0.129 0.000 1.115 319 S HN -0.053 nan 8.310 nan 0.000 0.461 320 V N 5.019 124.889 119.914 -0.073 0.000 2.370 320 V HA 0.462 4.582 4.120 -0.001 0.000 0.283 320 V C -0.238 175.858 176.094 0.003 0.000 1.023 320 V CA -0.614 61.684 62.300 -0.004 0.000 0.857 320 V CB 1.251 33.084 31.823 0.015 0.000 0.985 320 V HN 0.786 nan 8.190 nan 0.000 0.443 321 L N 6.390 127.649 121.223 0.061 0.000 2.315 321 L HA 0.415 4.755 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 -0.041 54.840 54.840 0.067 0.000 0.833 321 L CB 0.621 42.746 42.059 0.110 0.000 1.170 321 L HN 0.440 nan 8.230 nan 0.000 0.442 322 L N 2.620 123.882 121.223 0.065 0.000 2.421 322 L HA 0.692 5.031 4.340 -0.001 0.000 0.263 322 L C 0.657 177.597 176.870 0.117 0.000 1.122 322 L CA -0.402 54.491 54.840 0.088 0.000 0.804 322 L CB 1.181 43.275 42.059 0.057 0.000 1.150 322 L HN 0.626 nan 8.230 nan 0.000 0.457 323 G N 0.223 109.099 108.800 0.126 0.000 2.620 323 G HA2 0.774 4.733 3.960 -0.001 0.000 0.301 323 G HA3 0.774 4.733 3.960 -0.001 0.000 0.301 323 G C -1.792 173.170 174.900 0.104 0.000 1.347 323 G CA -0.340 44.839 45.100 0.130 0.000 0.971 323 G HN 0.817 nan 8.290 nan 0.000 0.488 324 A N 0.463 123.349 122.820 0.110 0.000 2.577 324 A HA 0.684 5.003 4.320 -0.001 0.000 0.297 324 A C 0.483 178.118 177.584 0.086 0.000 1.060 324 A CA 0.263 52.352 52.037 0.087 0.000 0.697 324 A CB 1.102 20.160 19.000 0.096 0.000 1.281 324 A HN 1.689 nan 8.150 nan 0.000 0.402 325 S N 0.620 116.348 115.700 0.046 0.000 2.503 325 S HA 0.172 4.641 4.470 -0.001 0.000 0.215 325 S C 0.459 175.086 174.600 0.044 0.000 1.003 325 S CA 0.499 58.719 58.200 0.033 0.000 0.910 325 S CB -0.393 62.808 63.200 0.002 0.000 0.790 325 S HN 1.090 nan 8.310 nan 0.000 0.514 326 N N -0.679 118.052 118.700 0.052 0.000 2.732 326 N HA 0.505 5.244 4.740 -0.001 0.000 0.259 326 N C 0.633 176.194 175.510 0.085 0.000 1.402 326 N CA -0.337 52.751 53.050 0.064 0.000 0.829 326 N CB 1.251 39.760 38.487 0.037 0.000 1.495 326 N HN -0.010 nan 8.380 nan 0.000 0.511 327 A N 0.148 123.042 122.820 0.123 0.000 2.015 327 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 327 A C 1.886 179.520 177.584 0.084 0.000 1.163 327 A CA 1.665 53.782 52.037 0.134 0.000 0.646 327 A CB -0.782 18.381 19.000 0.272 0.000 0.806 327 A HN 0.880 nan 8.150 nan 0.000 0.448 328 E N -0.097 120.141 120.200 0.062 0.000 2.072 328 E HA -0.248 4.101 4.350 -0.001 0.000 0.191 328 E C 2.106 178.724 176.600 0.030 0.000 0.985 328 E CA 1.369 57.791 56.400 0.038 0.000 0.801 328 E CB -0.163 29.549 29.700 0.019 0.000 0.750 328 E HN 0.784 nan 8.360 nan 0.000 0.452 329 Q N 0.152 119.970 119.800 0.030 0.000 2.050 329 Q HA -0.176 4.163 4.340 -0.001 0.000 0.202 329 Q C 2.398 178.421 176.000 0.038 0.000 0.980 329 Q CA 1.241 57.060 55.803 0.027 0.000 0.840 329 Q CB -0.206 28.547 28.738 0.025 0.000 0.898 329 Q HN 0.269 nan 8.270 nan 0.000 0.424 330 L N 0.390 121.643 121.223 0.051 0.000 2.017 330 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 330 L C 2.155 179.051 176.870 0.044 0.000 1.073 330 L CA 1.729 56.603 54.840 0.056 0.000 0.745 330 L CB -0.383 41.716 42.059 0.067 0.000 0.894 330 L HN 0.214 nan 8.230 nan 0.000 0.432 331 M N -0.649 118.974 119.600 0.039 0.000 2.159 331 M HA -0.203 4.276 4.480 -0.001 0.000 0.263 331 M C 2.219 178.536 176.300 0.028 0.000 1.063 331 M CA 1.548 56.867 55.300 0.032 0.000 1.110 331 M CB -1.335 31.286 32.600 0.034 0.000 1.374 331 M HN 0.468 nan 8.290 nan 0.000 0.411 332 E N 0.576 120.791 120.200 0.026 0.000 2.031 332 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 332 E C 1.714 178.329 176.600 0.023 0.000 0.994 332 E CA 1.421 57.833 56.400 0.020 0.000 0.800 332 E CB -0.027 29.682 29.700 0.014 0.000 0.752 332 E HN 0.633 nan 8.360 nan 0.000 0.447 333 N N 0.332 119.049 118.700 0.029 0.000 2.061 333 N HA -0.185 4.554 4.740 -0.001 0.000 0.193 333 N C 2.079 177.610 175.510 0.034 0.000 1.030 333 N CA 1.391 54.461 53.050 0.033 0.000 0.856 333 N CB -0.196 38.315 38.487 0.041 0.000 1.023 333 N HN 0.201 nan 8.380 nan 0.000 0.424 334 I N 0.803 121.396 120.570 0.038 0.000 2.454 334 I HA -0.155 4.014 4.170 -0.001 0.000 0.254 334 I C 2.356 178.498 176.117 0.041 0.000 1.156 334 I CA 0.806 62.133 61.300 0.045 0.000 1.433 334 I CB -0.549 37.479 38.000 0.047 0.000 1.082 334 I HN 0.234 nan 8.210 nan 0.000 0.432 335 G N 0.452 109.270 108.800 0.030 0.000 2.625 335 G HA2 -0.088 3.871 3.960 -0.001 0.000 0.214 335 G HA3 -0.088 3.871 3.960 -0.001 0.000 0.214 335 G C 1.767 176.682 174.900 0.025 0.000 1.132 335 G CA 0.634 45.748 45.100 0.023 0.000 0.782 335 G HN 0.485 nan 8.290 nan 0.000 0.538 336 A N 1.080 123.917 122.820 0.029 0.000 2.019 336 A HA 0.017 4.337 4.320 -0.001 0.000 0.219 336 A C 2.247 179.848 177.584 0.028 0.000 1.164 336 A CA 0.932 52.986 52.037 0.029 0.000 0.644 336 A CB -0.199 18.819 19.000 0.031 0.000 0.805 336 A HN 0.308 nan 8.150 nan 0.000 0.449 337 I N -0.347 120.244 120.570 0.036 0.000 2.208 337 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 337 I C 2.331 178.464 176.117 0.027 0.000 1.097 337 I CA 1.577 62.902 61.300 0.041 0.000 1.363 337 I CB -1.558 36.490 38.000 0.081 0.000 1.051 337 I HN 0.329 nan 8.210 nan 0.000 0.413 338 Q N 0.133 119.946 119.800 0.021 0.000 2.364 338 Q HA -0.048 4.291 4.340 -0.001 0.000 0.207 338 Q C 2.275 178.282 176.000 0.013 0.000 0.970 338 Q CA 0.656 56.467 55.803 0.013 0.000 0.888 338 Q CB -0.328 28.416 28.738 0.009 0.000 0.951 338 Q HN 0.391 nan 8.270 nan 0.000 0.469 339 V N -0.275 119.650 119.914 0.017 0.000 2.591 339 V HA -0.151 3.969 4.120 -0.001 0.000 0.249 339 V C 1.971 178.077 176.094 0.020 0.000 1.053 339 V CA 0.782 63.094 62.300 0.020 0.000 1.068 339 V CB -0.457 31.381 31.823 0.026 0.000 0.689 339 V HN 0.325 nan 8.190 nan 0.000 0.462 340 L N 0.167 121.400 121.223 0.017 0.000 2.034 340 L HA -0.225 4.114 4.340 -0.001 0.000 0.217 340 L C 0.107 176.980 176.870 0.006 0.000 1.077 340 L CA 2.246 57.091 54.840 0.009 0.000 0.769 340 L CB -1.739 40.319 42.059 -0.002 0.000 0.890 340 L HN 0.365 nan 8.230 nan 0.000 0.435 341 P HA -0.168 nan 4.420 nan 0.000 0.221 341 P C 1.077 178.381 177.300 0.007 0.000 1.145 341 P CA 1.243 64.345 63.100 0.003 0.000 0.795 341 P CB 0.099 31.801 31.700 0.003 0.000 0.775 342 K N -1.211 119.196 120.400 0.011 0.000 2.426 342 K HA 0.142 4.461 4.320 -0.001 0.000 0.193 342 K C 0.598 177.211 176.600 0.022 0.000 1.028 342 K CA 0.139 56.434 56.287 0.014 0.000 1.047 342 K CB -0.358 32.151 32.500 0.015 0.000 0.821 342 K HN 0.136 nan 8.250 nan 0.000 0.513 343 L N 2.550 123.788 121.223 0.026 0.000 2.382 343 L HA 0.087 4.426 4.340 -0.001 0.000 0.259 343 L C 0.248 177.135 176.870 0.028 0.000 1.291 343 L CA -0.532 54.331 54.840 0.039 0.000 1.176 343 L CB -0.760 41.326 42.059 0.046 0.000 1.373 343 L HN 0.145 nan 8.230 nan 0.000 0.426 344 S N -0.569 115.148 115.700 0.027 0.000 2.641 344 S HA 0.196 4.665 4.470 -0.001 0.000 0.261 344 S C 1.364 175.984 174.600 0.033 0.000 1.257 344 S CA -0.514 57.699 58.200 0.021 0.000 0.983 344 S CB 1.406 64.616 63.200 0.016 0.000 0.990 344 S HN 0.406 nan 8.310 nan 0.000 0.572 345 S N 0.961 116.677 115.700 0.028 0.000 2.359 345 S HA -0.142 4.327 4.470 -0.001 0.000 0.224 345 S C 2.150 176.791 174.600 0.069 0.000 1.035 345 S CA 1.503 59.729 58.200 0.043 0.000 1.018 345 S CB -0.892 62.326 63.200 0.029 0.000 0.876 345 S HN 0.801 nan 8.310 nan 0.000 0.448 346 S N 1.152 116.877 115.700 0.042 0.000 2.359 346 S HA -0.091 4.378 4.470 -0.001 0.000 0.224 346 S C 1.837 176.480 174.600 0.072 0.000 1.035 346 S CA 0.975 59.197 58.200 0.037 0.000 1.018 346 S CB -0.422 62.779 63.200 0.002 0.000 0.876 346 S HN 0.325 nan 8.310 nan 0.000 0.448 347 I N 1.749 122.355 120.570 0.060 0.000 2.208 347 I HA -0.100 4.070 4.170 -0.001 0.000 0.245 347 I C 2.421 178.597 176.117 0.098 0.000 1.097 347 I CA 1.040 62.379 61.300 0.066 0.000 1.363 347 I CB -1.642 36.392 38.000 0.055 0.000 1.051 347 I HN 0.224 nan 8.210 nan 0.000 0.413 348 V N 0.416 120.399 119.914 0.115 0.000 2.427 348 V HA -0.259 3.860 4.120 -0.001 0.000 0.248 348 V C 2.615 178.791 176.094 0.136 0.000 1.051 348 V CA 1.778 64.165 62.300 0.146 0.000 1.048 348 V CB -1.035 30.856 31.823 0.112 0.000 0.666 348 V HN 0.468 nan 8.190 nan 0.000 0.456 349 H N 0.824 119.918 119.070 0.040 0.000 2.357 349 H HA -0.113 4.442 4.556 -0.001 0.000 0.301 349 H C 2.293 177.630 175.328 0.014 0.000 1.082 349 H CA 2.013 58.075 56.048 0.023 0.000 1.342 349 H CB 0.157 29.925 29.762 0.010 0.000 1.389 349 H HN 0.559 nan 8.280 nan 0.000 0.511 350 E N 0.172 120.504 120.200 0.221 0.000 2.077 350 E HA -0.132 4.218 4.350 -0.001 0.000 0.193 350 E C 2.534 179.161 176.600 0.045 0.000 0.989 350 E CA 1.208 57.689 56.400 0.135 0.000 0.800 350 E CB 0.058 29.804 29.700 0.076 0.000 0.746 350 E HN 0.493 nan 8.360 nan 0.000 0.452 351 I N 1.500 122.082 120.570 0.019 0.000 2.226 351 I HA -0.250 3.919 4.170 -0.001 0.000 0.245 351 I C 1.922 177.990 176.117 -0.081 0.000 1.100 351 I CA 0.933 62.197 61.300 -0.059 0.000 1.374 351 I CB -0.261 37.696 38.000 -0.072 0.000 1.057 351 I HN 0.033 nan 8.210 nan 0.000 0.413 352 D N 0.654 121.023 120.400 -0.051 0.000 2.117 352 D HA -0.123 4.516 4.640 -0.001 0.000 0.197 352 D C 2.388 178.624 176.300 -0.107 0.000 0.987 352 D CA 1.327 55.273 54.000 -0.090 0.000 0.829 352 D CB -0.043 40.666 40.800 -0.152 0.000 0.961 352 D HN 0.207 nan 8.370 nan 0.000 0.460 353 S N 0.410 116.052 115.700 -0.096 0.000 2.382 353 S HA -0.085 4.384 4.470 -0.001 0.000 0.228 353 S C 2.209 176.796 174.600 -0.022 0.000 1.027 353 S CA 0.514 58.688 58.200 -0.043 0.000 0.991 353 S CB -0.029 63.196 63.200 0.041 0.000 0.823 353 S HN 0.276 nan 8.310 nan 0.000 0.469 354 I N 1.199 121.753 120.570 -0.028 0.000 2.193 354 I HA -0.141 4.029 4.170 -0.001 0.000 0.240 354 I C 2.085 178.188 176.117 -0.025 0.000 1.084 354 I CA 1.092 62.377 61.300 -0.025 0.000 1.365 354 I CB -0.379 37.595 38.000 -0.044 0.000 1.064 354 I HN 0.211 nan 8.210 nan 0.000 0.410 355 L N 0.538 121.720 121.223 -0.069 0.000 2.056 355 L HA -0.059 4.280 4.340 -0.001 0.000 0.207 355 L C 1.756 178.629 176.870 0.003 0.000 1.078 355 L CA 1.119 55.926 54.840 -0.056 0.000 0.749 355 L CB -1.071 40.878 42.059 -0.183 0.000 0.901 355 L HN 0.548 nan 8.230 nan 0.000 0.433 356 G N 1.155 109.943 108.800 -0.021 0.000 2.225 356 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.267 356 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.267 356 G C 0.243 175.151 174.900 0.013 0.000 1.024 356 G CA 0.711 45.807 45.100 -0.007 0.000 0.784 356 G HN 0.634 nan 8.290 nan 0.000 0.507 357 N N -0.545 118.162 118.700 0.012 0.000 2.365 357 N HA 0.103 4.843 4.740 -0.001 0.000 0.257 357 N C 0.231 175.762 175.510 0.035 0.000 1.287 357 N CA -0.165 52.912 53.050 0.045 0.000 0.882 357 N CB 0.346 38.881 38.487 0.081 0.000 1.250 357 N HN 0.483 nan 8.380 nan 0.000 0.507 358 K N 2.761 123.153 120.400 -0.013 0.000 2.419 358 K HA 0.106 4.425 4.320 -0.001 0.000 0.282 358 K C -1.849 174.721 176.600 -0.050 0.000 1.056 358 K CA -0.926 55.347 56.287 -0.025 0.000 1.035 358 K CB 0.443 32.891 32.500 -0.087 0.000 0.921 358 K HN 0.162 nan 8.250 nan 0.000 0.472 359 P HA -0.061 nan 4.420 nan 0.000 0.269 359 P C -0.646 176.673 177.300 0.030 0.000 1.215 359 P CA 0.092 63.242 63.100 0.084 0.000 0.780 359 P CB 0.378 32.134 31.700 0.094 0.000 0.898 360 Y N 0.000 120.309 120.300 0.014 0.000 2.660 360 Y HA 0.000 4.549 4.550 -0.001 0.000 0.201 360 Y CA 0.000 58.105 58.100 0.009 0.000 1.940 360 Y CB 0.000 38.466 38.460 0.009 0.000 1.050 360 Y HN 0.000 nan 8.280 nan 0.000 0.758