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 2a79_1_A DATA FIRST_RESID 36 DATA SEQUENCE LQFYRNLGKS GLRVSCLGLG TWVTFGGQIT DEMAEHLMTL AYDNGINLFD DATA SEQUENCE TAEVYAAGKA EVVLGNIIKK KGWRRSSLVI TTKIFWGGKA ETERGLSRKH DATA SEQUENCE IIEGLKASLE RLQLEYVDVV FANRPDPNTP MEETVRAMTH VINQGMAMYW DATA SEQUENCE GTSRWSSMEI MEAYSVARQF NLIPPICEQA EYHMFQREKV EVQLPELFHK DATA SEQUENCE IGVGAMTWSP LACGIVSGKY DSGIPPYSRA SLKGYQWLKD KILSEEGRRQ DATA SEQUENCE QAKLKELQAI AERLGCTLPQ LAIAWCLRNE GVSSVLLGAS NAEQLMENIG DATA SEQUENCE AIQVLPKLSS SIVHEIDSIL GNKPYS 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 36 L HA 0.000 nan 4.340 nan 0.000 0.249 36 L C 0.000 176.889 176.870 0.032 0.000 1.165 36 L CA 0.000 54.847 54.840 0.012 0.000 0.813 36 L CB 0.000 42.060 42.059 0.003 0.000 0.961 37 Q N 0.904 120.718 119.800 0.024 0.000 2.377 37 Q HA 0.234 4.574 4.340 -0.000 0.000 0.249 37 Q C 0.397 176.424 176.000 0.044 0.000 1.005 37 Q CA -0.059 55.773 55.803 0.049 0.000 0.912 37 Q CB 0.877 29.633 28.738 0.030 0.000 1.223 37 Q HN 0.229 nan 8.270 nan 0.000 0.459 38 F N 3.601 123.482 119.950 -0.116 0.000 2.171 38 F HA -0.040 4.487 4.527 -0.000 0.000 0.300 38 F C -0.387 175.170 175.800 -0.405 0.000 1.090 38 F CA 1.161 58.986 58.000 -0.291 0.000 1.293 38 F CB 0.294 39.041 39.000 -0.421 0.000 1.013 38 F HN 0.540 nan 8.300 nan 0.000 0.486 39 Y N 0.658 120.952 120.300 -0.011 0.000 2.446 39 Y HA 0.545 5.095 4.550 -0.000 0.000 0.338 39 Y C -0.206 175.642 175.900 -0.087 0.000 1.055 39 Y CA -1.106 56.927 58.100 -0.111 0.000 1.101 39 Y CB 1.231 39.689 38.460 -0.003 0.000 1.221 39 Y HN -0.144 nan 8.280 nan 0.000 0.460 40 R N 0.269 120.799 120.500 0.049 0.000 2.680 40 R HA 0.466 4.806 4.340 -0.000 0.000 0.269 40 R C -1.860 174.432 176.300 -0.014 0.000 1.026 40 R CA -1.199 54.901 56.100 0.000 0.000 0.889 40 R CB 0.767 31.030 30.300 -0.061 0.000 1.241 40 R HN 0.455 nan 8.270 nan 0.000 0.463 41 N N 1.037 119.730 118.700 -0.011 0.000 2.454 41 N HA 0.029 4.769 4.740 -0.000 0.000 0.260 41 N C -0.735 174.752 175.510 -0.039 0.000 1.218 41 N CA -0.258 52.778 53.050 -0.023 0.000 0.904 41 N CB 0.453 38.937 38.487 -0.004 0.000 1.065 41 N HN 0.481 nan 8.380 nan 0.000 0.462 42 L N 3.178 124.357 121.223 -0.074 0.000 2.433 42 L HA 0.327 4.667 4.340 -0.000 0.000 0.284 42 L C 1.133 177.962 176.870 -0.068 0.000 1.120 42 L CA 0.880 55.668 54.840 -0.085 0.000 0.879 42 L CB -1.040 40.941 42.059 -0.130 0.000 1.232 42 L HN 0.808 nan 8.230 nan 0.000 0.454 43 G N 4.825 113.636 108.800 0.018 0.000 2.547 43 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.271 43 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.271 43 G C 0.600 175.571 174.900 0.118 0.000 1.209 43 G CA 0.398 45.572 45.100 0.124 0.000 0.959 43 G HN 0.636 nan 8.290 nan 0.000 0.563 44 K N 0.839 121.204 120.400 -0.059 0.000 2.372 44 K HA 0.357 4.677 4.320 -0.000 0.000 0.200 44 K C 1.520 178.071 176.600 -0.081 0.000 1.022 44 K CA 0.632 56.863 56.287 -0.093 0.000 1.125 44 K CB 0.502 32.866 32.500 -0.228 0.000 0.855 44 K HN 0.732 nan 8.250 nan 0.000 0.524 45 S N -0.703 114.934 115.700 -0.105 0.000 2.596 45 S HA 0.087 4.557 4.470 -0.000 0.000 0.260 45 S C 1.293 175.840 174.600 -0.089 0.000 1.336 45 S CA -0.166 57.963 58.200 -0.118 0.000 0.993 45 S CB 1.215 64.249 63.200 -0.276 0.000 0.923 45 S HN 0.237 nan 8.310 nan 0.000 0.567 46 G N -0.435 108.341 108.800 -0.040 0.000 2.920 46 G HA2 0.180 4.140 3.960 -0.000 0.000 0.208 46 G HA3 0.180 4.140 3.960 -0.000 0.000 0.208 46 G C 0.157 175.038 174.900 -0.031 0.000 1.159 46 G CA -0.255 44.842 45.100 -0.006 0.000 0.784 46 G HN 0.622 nan 8.290 nan 0.000 0.535 47 L N 2.245 123.380 121.223 -0.147 0.000 2.385 47 L HA 0.353 4.693 4.340 -0.000 0.000 0.281 47 L C 0.021 176.835 176.870 -0.093 0.000 1.106 47 L CA -0.714 54.032 54.840 -0.155 0.000 0.856 47 L CB 0.225 42.025 42.059 -0.432 0.000 1.186 47 L HN -0.033 nan 8.230 nan 0.000 0.453 48 R N 5.199 125.674 120.500 -0.041 0.000 2.254 48 R HA 0.600 4.940 4.340 -0.000 0.000 0.318 48 R C -0.767 175.540 176.300 0.012 0.000 1.031 48 R CA -0.496 55.592 56.100 -0.020 0.000 0.905 48 R CB 1.327 31.604 30.300 -0.038 0.000 1.050 48 R HN 0.559 nan 8.270 nan 0.000 0.456 49 V N -1.232 118.702 119.914 0.034 0.000 2.914 49 V HA 0.563 4.683 4.120 -0.000 0.000 0.314 49 V C 0.307 176.405 176.094 0.007 0.000 1.084 49 V CA -1.146 61.174 62.300 0.034 0.000 0.963 49 V CB 1.991 33.790 31.823 -0.040 0.000 1.025 49 V HN 0.804 nan 8.190 nan 0.000 0.432 50 S N 0.858 116.487 115.700 -0.118 0.000 2.585 50 S HA 0.108 4.578 4.470 -0.000 0.000 0.273 50 S C 1.334 175.585 174.600 -0.582 0.000 1.339 50 S CA -0.013 57.785 58.200 -0.669 0.000 1.028 50 S CB 0.672 63.386 63.200 -0.810 0.000 0.906 50 S HN 1.808 nan 8.310 nan 0.000 0.528 51 C N 1.204 120.063 119.300 -0.736 0.000 2.437 51 C HA 0.318 4.778 4.460 -0.000 0.000 0.283 51 C C 0.608 175.406 174.990 -0.320 0.000 1.424 51 C CA -0.588 58.184 59.018 -0.410 0.000 1.782 51 C CB -1.797 25.743 27.740 -0.333 0.000 1.833 51 C HN 0.687 nan 8.230 nan 0.000 0.532 52 L N 0.934 121.920 121.223 -0.396 0.000 2.365 52 L HA 0.749 5.089 4.340 -0.000 0.000 0.273 52 L C 0.378 177.096 176.870 -0.255 0.000 1.000 52 L CA 0.030 54.729 54.840 -0.236 0.000 0.819 52 L CB 1.745 43.716 42.059 -0.148 0.000 1.284 52 L HN 0.319 nan 8.230 nan 0.000 0.418 53 G N 1.733 110.411 108.800 -0.204 0.000 2.605 53 G HA2 0.644 4.604 3.960 -0.000 0.000 0.296 53 G HA3 0.644 4.604 3.960 -0.000 0.000 0.296 53 G C -2.089 172.670 174.900 -0.235 0.000 1.304 53 G CA -0.552 44.373 45.100 -0.290 0.000 0.941 53 G HN 0.346 nan 8.290 nan 0.000 0.475 54 L N 1.484 122.488 121.223 -0.366 0.000 2.305 54 L HA 0.782 5.122 4.340 -0.000 0.000 0.284 54 L C 0.614 177.452 176.870 -0.054 0.000 1.013 54 L CA -0.335 54.425 54.840 -0.132 0.000 0.819 54 L CB 1.125 43.177 42.059 -0.012 0.000 1.227 54 L HN 0.701 nan 8.230 nan 0.000 0.417 55 G N 1.847 110.653 108.800 0.010 0.000 2.547 55 G HA2 0.457 4.417 3.960 -0.000 0.000 0.291 55 G HA3 0.457 4.417 3.960 -0.000 0.000 0.291 55 G C 0.224 175.080 174.900 -0.073 0.000 1.211 55 G CA 0.228 45.346 45.100 0.030 0.000 0.950 55 G HN 0.765 nan 8.290 nan 0.000 0.504 56 T N -3.832 110.682 114.554 -0.066 0.000 3.170 56 T HA 0.103 4.453 4.350 -0.000 0.000 0.288 56 T C -0.048 174.637 174.700 -0.025 0.000 0.992 56 T CA -0.519 61.438 62.100 -0.239 0.000 0.909 56 T CB -0.140 68.399 68.868 -0.549 0.000 1.133 56 T HN 0.424 nan 8.240 nan 0.000 0.530 57 W N 2.470 123.518 121.300 -0.420 0.000 2.181 57 W HA 0.418 5.078 4.660 -0.000 0.000 0.335 57 W C 0.957 177.306 176.519 -0.284 0.000 1.310 57 W CA -0.194 56.648 57.345 -0.838 0.000 1.226 57 W CB 0.206 29.146 29.460 -0.867 0.000 1.155 57 W HN 0.107 nan 8.180 nan 0.000 0.565 58 V N 2.348 121.931 119.914 -0.551 0.000 0.417 58 V HA -0.513 3.607 4.120 -0.000 0.000 0.090 58 V C 1.888 177.893 176.094 -0.148 0.000 2.688 58 V CA 3.256 65.273 62.300 -0.471 0.000 3.781 58 V CB -2.292 28.989 31.823 -0.903 0.000 1.055 58 V HN 0.862 nan 8.190 nan 0.000 1.103 59 T N -2.697 111.843 114.554 -0.023 0.000 2.818 59 T HA 0.171 4.521 4.350 -0.000 0.000 0.246 59 T C 0.514 175.374 174.700 0.267 0.000 1.036 59 T CA 0.826 63.005 62.100 0.131 0.000 1.160 59 T CB -0.275 68.731 68.868 0.230 0.000 0.869 59 T HN 0.238 nan 8.240 nan 0.000 0.419 60 F N 3.118 123.108 119.950 0.067 0.000 2.608 60 F HA 0.437 4.964 4.527 -0.000 0.000 0.380 60 F C 1.932 177.796 175.800 0.107 0.000 1.083 60 F CA 0.239 58.301 58.000 0.103 0.000 1.266 60 F CB -0.567 38.523 39.000 0.150 0.000 1.076 60 F HN 0.635 nan 8.300 nan 0.000 0.574 61 G N 1.977 110.896 108.800 0.198 0.000 2.186 61 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.266 61 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.266 61 G C 0.699 175.679 174.900 0.134 0.000 0.982 61 G CA 0.515 45.707 45.100 0.154 0.000 0.670 61 G HN 1.257 nan 8.290 nan 0.000 0.533 62 G N -1.627 107.247 108.800 0.123 0.000 3.009 62 G HA2 0.408 4.368 3.960 -0.000 0.000 0.193 62 G HA3 0.408 4.368 3.960 -0.000 0.000 0.193 62 G C 0.898 175.833 174.900 0.059 0.000 1.636 62 G CA 1.132 46.292 45.100 0.100 0.000 0.832 62 G HN 0.463 nan 8.290 nan 0.000 0.795 63 Q N -0.016 119.804 119.800 0.032 0.000 2.045 63 Q HA -0.110 4.230 4.340 -0.000 0.000 0.206 63 Q C 1.495 177.495 176.000 -0.001 0.000 0.991 63 Q CA 1.594 57.397 55.803 -0.000 0.000 0.851 63 Q CB -0.444 28.257 28.738 -0.060 0.000 0.911 63 Q HN 0.586 nan 8.270 nan 0.000 0.418 64 I N -1.646 118.924 120.570 -0.001 0.000 3.210 64 I HA 0.383 4.553 4.170 -0.000 0.000 0.316 64 I C 0.258 176.349 176.117 -0.042 0.000 1.067 64 I CA -0.684 60.601 61.300 -0.025 0.000 1.047 64 I CB 1.374 39.357 38.000 -0.028 0.000 1.352 64 I HN -0.010 nan 8.210 nan 0.000 0.565 65 T N -1.522 112.996 114.554 -0.060 0.000 2.927 65 T HA 0.286 4.636 4.350 -0.000 0.000 0.281 65 T C 0.442 175.076 174.700 -0.110 0.000 0.998 65 T CA -0.446 61.615 62.100 -0.065 0.000 1.019 65 T CB 1.416 70.253 68.868 -0.051 0.000 1.061 65 T HN 0.632 nan 8.240 nan 0.000 0.518 66 D N 0.519 120.863 120.400 -0.095 0.000 2.182 66 D HA -0.059 4.581 4.640 -0.000 0.000 0.201 66 D C 1.803 178.036 176.300 -0.112 0.000 0.986 66 D CA 1.217 55.145 54.000 -0.119 0.000 0.847 66 D CB -0.105 40.654 40.800 -0.068 0.000 0.942 66 D HN 0.692 nan 8.370 nan 0.000 0.467 67 E N -0.429 119.726 120.200 -0.076 0.000 2.107 67 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 67 E C 1.807 178.391 176.600 -0.025 0.000 0.982 67 E CA 0.477 56.846 56.400 -0.051 0.000 0.809 67 E CB -0.140 29.529 29.700 -0.051 0.000 0.756 67 E HN 0.192 nan 8.360 nan 0.000 0.459 68 M N 0.163 119.736 119.600 -0.044 0.000 2.236 68 M HA 0.105 4.585 4.480 -0.000 0.000 0.266 68 M C 1.902 178.176 176.300 -0.044 0.000 1.070 68 M CA 1.423 56.725 55.300 0.004 0.000 1.137 68 M CB -0.312 32.276 32.600 -0.020 0.000 1.378 68 M HN 0.072 nan 8.290 nan 0.000 0.426 69 A N -0.170 122.509 122.820 -0.236 0.000 1.858 69 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 69 A C 2.164 179.613 177.584 -0.226 0.000 1.190 69 A CA 2.100 53.793 52.037 -0.573 0.000 0.617 69 A CB -1.142 17.238 19.000 -1.034 0.000 0.827 69 A HN 0.675 nan 8.150 nan 0.000 0.443 70 E N -1.288 118.844 120.200 -0.113 0.000 2.097 70 E HA -0.331 4.019 4.350 -0.000 0.000 0.196 70 E C 1.936 178.606 176.600 0.117 0.000 1.000 70 E CA 1.714 58.120 56.400 0.010 0.000 0.804 70 E CB -0.242 29.448 29.700 -0.018 0.000 0.740 70 E HN 0.786 nan 8.360 nan 0.000 0.454 71 H N 0.368 119.452 119.070 0.022 0.000 2.326 71 H HA -0.046 4.510 4.556 -0.000 0.000 0.301 71 H C 2.084 177.488 175.328 0.127 0.000 1.081 71 H CA 1.727 57.812 56.048 0.063 0.000 1.334 71 H CB -0.333 29.445 29.762 0.026 0.000 1.385 71 H HN 0.146 nan 8.280 nan 0.000 0.504 72 L N -0.622 120.606 121.223 0.009 0.000 2.042 72 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 72 L C 2.745 179.740 176.870 0.209 0.000 1.076 72 L CA 1.599 56.474 54.840 0.058 0.000 0.749 72 L CB -0.396 41.770 42.059 0.179 0.000 0.893 72 L HN 0.392 nan 8.230 nan 0.000 0.432 73 M N -0.958 118.836 119.600 0.324 0.000 2.132 73 M HA -0.178 4.302 4.480 -0.000 0.000 0.263 73 M C 2.295 178.858 176.300 0.439 0.000 1.065 73 M CA 1.849 57.418 55.300 0.449 0.000 1.122 73 M CB -0.270 32.592 32.600 0.437 0.000 1.365 73 M HN 0.267 nan 8.290 nan 0.000 0.411 74 T N 1.242 116.042 114.554 0.411 0.000 2.708 74 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 74 T C 1.650 176.544 174.700 0.324 0.000 1.037 74 T CA 1.147 63.532 62.100 0.474 0.000 1.146 74 T CB -0.301 68.761 68.868 0.323 0.000 0.865 74 T HN 0.153 nan 8.240 nan 0.000 0.435 75 L N 1.302 122.614 121.223 0.148 0.000 1.970 75 L HA -0.091 4.249 4.340 -0.000 0.000 0.212 75 L C 2.888 179.852 176.870 0.157 0.000 1.071 75 L CA 2.033 56.926 54.840 0.087 0.000 0.751 75 L CB -1.227 40.794 42.059 -0.062 0.000 0.889 75 L HN 0.260 nan 8.230 nan 0.000 0.432 76 A N -1.753 121.188 122.820 0.201 0.000 1.917 76 A HA -0.331 3.989 4.320 -0.000 0.000 0.219 76 A C 2.313 180.045 177.584 0.247 0.000 1.182 76 A CA 2.178 54.349 52.037 0.223 0.000 0.633 76 A CB -1.145 18.042 19.000 0.311 0.000 0.819 76 A HN 0.517 nan 8.150 nan 0.000 0.448 77 Y N 1.156 121.558 120.300 0.171 0.000 2.070 77 Y HA -0.228 4.322 4.550 -0.000 0.000 0.279 77 Y C 1.942 177.857 175.900 0.026 0.000 1.134 77 Y CA 2.251 60.352 58.100 0.001 0.000 1.113 77 Y CB -0.211 37.985 38.460 -0.441 0.000 0.981 77 Y HN 0.379 nan 8.280 nan 0.000 0.487 78 D N -0.163 120.412 120.400 0.292 0.000 2.311 78 D HA -0.184 4.456 4.640 -0.000 0.000 0.212 78 D C 0.951 177.288 176.300 0.061 0.000 0.972 78 D CA 1.027 55.144 54.000 0.194 0.000 0.887 78 D CB -0.366 40.570 40.800 0.227 0.000 0.915 78 D HN 0.468 nan 8.370 nan 0.000 0.497 79 N N -0.530 118.198 118.700 0.046 0.000 2.270 79 N HA 0.082 4.822 4.740 -0.000 0.000 0.198 79 N C 1.289 176.757 175.510 -0.070 0.000 1.117 79 N CA 0.579 53.620 53.050 -0.015 0.000 0.845 79 N CB 1.422 39.920 38.487 0.018 0.000 0.980 79 N HN 0.265 nan 8.380 nan 0.000 0.486 80 G N 0.835 109.610 108.800 -0.041 0.000 2.232 80 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.226 80 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.226 80 G C 0.227 175.293 174.900 0.277 0.000 0.996 80 G CA -0.440 44.702 45.100 0.069 0.000 0.626 80 G HN 0.284 nan 8.290 nan 0.000 0.509 81 I N 2.565 123.239 120.570 0.174 0.000 2.668 81 I HA 0.079 4.249 4.170 -0.000 0.000 0.285 81 I C 1.273 177.395 176.117 0.008 0.000 1.168 81 I CA 0.733 62.047 61.300 0.023 0.000 1.424 81 I CB 0.637 38.588 38.000 -0.081 0.000 1.377 81 I HN 0.440 nan 8.210 nan 0.000 0.560 82 N N 6.257 124.966 118.700 0.014 0.000 2.184 82 N HA 0.048 4.788 4.740 -0.000 0.000 0.206 82 N C -0.312 175.280 175.510 0.137 0.000 1.151 82 N CA -0.264 52.880 53.050 0.158 0.000 0.878 82 N CB 0.347 38.915 38.487 0.135 0.000 1.014 82 N HN 0.390 nan 8.380 nan 0.000 0.512 83 L N 1.104 122.169 121.223 -0.264 0.000 2.265 83 L HA 0.584 4.924 4.340 -0.000 0.000 0.289 83 L C -1.665 174.787 176.870 -0.696 0.000 1.033 83 L CA -0.724 53.953 54.840 -0.272 0.000 0.814 83 L CB 0.083 42.028 42.059 -0.190 0.000 1.203 83 L HN -0.055 nan 8.230 nan 0.000 0.423 84 F N 3.193 123.181 119.950 0.064 0.000 2.518 84 F HA 0.423 4.950 4.527 -0.000 0.000 0.323 84 F C -0.220 175.614 175.800 0.058 0.000 1.129 84 F CA -0.945 57.086 58.000 0.051 0.000 0.920 84 F CB 1.713 40.751 39.000 0.064 0.000 1.160 84 F HN 0.418 nan 8.300 nan 0.000 0.440 85 D N 1.394 121.874 120.400 0.134 0.000 2.256 85 D HA 0.602 5.242 4.640 -0.000 0.000 0.246 85 D C -0.350 176.036 176.300 0.143 0.000 1.042 85 D CA 0.113 54.184 54.000 0.118 0.000 0.841 85 D CB 1.894 42.727 40.800 0.054 0.000 1.223 85 D HN 0.577 nan 8.370 nan 0.000 0.470 86 T N 1.280 115.908 114.554 0.124 0.000 2.572 86 T HA 0.883 5.233 4.350 -0.000 0.000 0.274 86 T C -1.828 172.763 174.700 -0.181 0.000 0.949 86 T CA 0.003 62.184 62.100 0.135 0.000 1.126 86 T CB 0.690 69.637 68.868 0.132 0.000 1.478 86 T HN 0.702 nan 8.240 nan 0.000 0.492 87 A N 0.268 122.880 122.820 -0.346 0.000 2.585 87 A HA 0.498 4.818 4.320 -0.000 0.000 0.299 87 A C 0.489 177.931 177.584 -0.237 0.000 1.047 87 A CA 0.400 52.154 52.037 -0.471 0.000 0.723 87 A CB 0.276 18.641 19.000 -1.058 0.000 1.275 87 A HN 0.918 nan 8.150 nan 0.000 0.408 88 E N 1.493 121.659 120.200 -0.057 0.000 2.160 88 E HA -0.182 4.168 4.350 -0.000 0.000 0.195 88 E C 1.310 177.977 176.600 0.112 0.000 0.991 88 E CA 1.722 58.157 56.400 0.059 0.000 0.810 88 E CB -0.179 29.580 29.700 0.099 0.000 0.742 88 E HN 0.702 nan 8.360 nan 0.000 0.466 89 V N 0.545 120.526 119.914 0.110 0.000 2.667 89 V HA -0.110 4.010 4.120 -0.000 0.000 0.252 89 V C 0.106 176.375 176.094 0.291 0.000 1.065 89 V CA 0.581 63.011 62.300 0.217 0.000 1.083 89 V CB -0.559 31.457 31.823 0.323 0.000 0.692 89 V HN 0.207 nan 8.190 nan 0.000 0.468 90 Y N 0.780 121.196 120.300 0.193 0.000 2.677 90 Y HA 0.389 4.939 4.550 -0.000 0.000 0.335 90 Y C 1.163 177.190 175.900 0.211 0.000 1.162 90 Y CA -0.401 57.841 58.100 0.238 0.000 1.483 90 Y CB -0.920 37.693 38.460 0.255 0.000 1.209 90 Y HN 0.379 nan 8.280 nan 0.000 0.528 91 A N 3.153 126.194 122.820 0.368 0.000 2.822 91 A HA -0.018 4.302 4.320 -0.000 0.000 0.287 91 A C 1.260 178.967 177.584 0.204 0.000 1.479 91 A CA 0.928 53.116 52.037 0.252 0.000 0.779 91 A CB -1.984 17.163 19.000 0.244 0.000 1.022 91 A HN 2.173 nan 8.150 nan 0.000 0.532 92 A N -1.952 120.987 122.820 0.199 0.000 2.560 92 A HA 0.336 4.656 4.320 -0.000 0.000 0.299 92 A C 1.731 179.405 177.584 0.150 0.000 1.484 92 A CA 1.701 53.834 52.037 0.159 0.000 0.749 92 A CB -1.876 17.198 19.000 0.124 0.000 1.072 92 A HN 3.132 nan 8.150 nan 0.000 0.426 93 G N -1.401 107.501 108.800 0.170 0.000 2.268 93 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.240 93 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.240 93 G C 0.971 175.966 174.900 0.158 0.000 1.010 93 G CA 1.087 46.276 45.100 0.149 0.000 0.618 93 G HN 1.011 nan 8.290 nan 0.000 0.516 94 K N 0.853 121.354 120.400 0.169 0.000 2.063 94 K HA 0.173 4.493 4.320 -0.000 0.000 0.208 94 K C 2.988 179.718 176.600 0.216 0.000 1.048 94 K CA 1.623 58.011 56.287 0.168 0.000 0.928 94 K CB -0.304 32.289 32.500 0.154 0.000 0.713 94 K HN 0.599 nan 8.250 nan 0.000 0.442 95 A N 1.812 124.798 122.820 0.277 0.000 1.892 95 A HA -0.267 4.053 4.320 -0.000 0.000 0.218 95 A C 1.985 179.751 177.584 0.302 0.000 1.188 95 A CA 1.825 54.075 52.037 0.356 0.000 0.631 95 A CB -0.517 18.733 19.000 0.416 0.000 0.822 95 A HN 0.334 nan 8.150 nan 0.000 0.447 96 E N -0.603 119.733 120.200 0.225 0.000 2.110 96 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 96 E C 1.994 178.689 176.600 0.158 0.000 0.988 96 E CA 1.273 57.776 56.400 0.171 0.000 0.804 96 E CB -0.227 29.549 29.700 0.127 0.000 0.745 96 E HN 0.437 nan 8.360 nan 0.000 0.458 97 V N 0.463 120.468 119.914 0.151 0.000 2.261 97 V HA -0.249 3.871 4.120 -0.000 0.000 0.246 97 V C 2.300 178.474 176.094 0.132 0.000 1.047 97 V CA 1.403 63.774 62.300 0.119 0.000 1.015 97 V CB -0.477 31.406 31.823 0.100 0.000 0.642 97 V HN 0.142 nan 8.190 nan 0.000 0.446 98 V N -0.060 119.960 119.914 0.176 0.000 2.255 98 V HA -0.280 3.840 4.120 -0.000 0.000 0.247 98 V C 2.430 178.668 176.094 0.241 0.000 1.051 98 V CA 2.300 64.705 62.300 0.175 0.000 1.018 98 V CB -0.751 31.184 31.823 0.187 0.000 0.641 98 V HN 0.528 nan 8.190 nan 0.000 0.445 99 L N 1.447 122.904 121.223 0.389 0.000 2.013 99 L HA -0.100 4.240 4.340 -0.000 0.000 0.212 99 L C 2.338 179.318 176.870 0.183 0.000 1.073 99 L CA 2.583 57.638 54.840 0.359 0.000 0.753 99 L CB -1.374 40.846 42.059 0.268 0.000 0.890 99 L HN 0.285 nan 8.230 nan 0.000 0.432 100 G N -0.834 108.047 108.800 0.135 0.000 2.440 100 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.218 100 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.218 100 G C 1.448 176.375 174.900 0.046 0.000 1.154 100 G CA 0.872 46.018 45.100 0.077 0.000 0.767 100 G HN 0.477 nan 8.290 nan 0.000 0.552 101 N N 0.819 119.547 118.700 0.047 0.000 2.084 101 N HA -0.066 4.674 4.740 -0.000 0.000 0.190 101 N C 2.274 177.766 175.510 -0.030 0.000 1.030 101 N CA 0.964 54.017 53.050 0.006 0.000 0.849 101 N CB -0.352 38.141 38.487 0.010 0.000 1.012 101 N HN 0.373 nan 8.380 nan 0.000 0.423 102 I N 1.046 121.614 120.570 -0.002 0.000 2.163 102 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 102 I C 2.064 178.093 176.117 -0.146 0.000 1.085 102 I CA 1.040 62.306 61.300 -0.058 0.000 1.347 102 I CB -0.310 37.724 38.000 0.057 0.000 1.044 102 I HN 0.060 nan 8.210 nan 0.000 0.408 103 I N 0.683 121.242 120.570 -0.018 0.000 2.226 103 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 103 I C 2.609 178.670 176.117 -0.093 0.000 1.100 103 I CA 1.484 62.792 61.300 0.014 0.000 1.374 103 I CB -0.326 37.726 38.000 0.085 0.000 1.057 103 I HN 0.185 nan 8.210 nan 0.000 0.413 104 K N 1.152 121.506 120.400 -0.078 0.000 2.155 104 K HA -0.190 4.130 4.320 -0.000 0.000 0.203 104 K C 2.134 178.647 176.600 -0.144 0.000 1.052 104 K CA 1.179 57.415 56.287 -0.086 0.000 0.948 104 K CB 0.085 32.555 32.500 -0.050 0.000 0.728 104 K HN 0.087 nan 8.250 nan 0.000 0.448 105 K N 0.422 120.709 120.400 -0.188 0.000 1.991 105 K HA -0.058 4.262 4.320 -0.000 0.000 0.207 105 K C 1.369 177.761 176.600 -0.347 0.000 1.045 105 K CA 1.097 57.252 56.287 -0.221 0.000 0.937 105 K CB 0.173 32.556 32.500 -0.196 0.000 0.720 105 K HN -0.101 nan 8.250 nan 0.000 0.438 106 K N 0.121 120.161 120.400 -0.600 0.000 2.585 106 K HA -0.028 4.292 4.320 -0.000 0.000 0.194 106 K C 0.948 177.088 176.600 -0.767 0.000 1.037 106 K CA 0.960 56.675 56.287 -0.953 0.000 0.964 106 K CB -0.512 30.696 32.500 -2.152 0.000 0.787 106 K HN 0.558 nan 8.250 nan 0.000 0.488 107 G N 1.859 110.400 108.800 -0.432 0.000 2.361 107 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.294 107 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.294 107 G C -0.099 174.743 174.900 -0.097 0.000 1.004 107 G CA 0.127 45.101 45.100 -0.210 0.000 0.870 107 G HN 0.216 nan 8.290 nan 0.000 0.510 108 W N -0.177 121.037 121.300 -0.143 0.000 2.148 108 W HA 0.310 4.970 4.660 -0.000 0.000 0.347 108 W C 1.184 177.684 176.519 -0.031 0.000 1.288 108 W CA -0.605 56.654 57.345 -0.143 0.000 1.252 108 W CB 0.317 29.579 29.460 -0.331 0.000 1.156 108 W HN 0.142 nan 8.180 nan 0.000 0.580 109 R N 1.895 122.561 120.500 0.276 0.000 2.401 109 R HA 0.022 4.362 4.340 -0.000 0.000 0.299 109 R C 1.445 177.851 176.300 0.177 0.000 1.064 109 R CA -0.431 55.779 56.100 0.183 0.000 1.000 109 R CB 0.605 31.003 30.300 0.163 0.000 0.973 109 R HN 0.269 nan 8.270 nan 0.000 0.438 110 R N 2.136 122.713 120.500 0.128 0.000 2.117 110 R HA -0.156 4.184 4.340 -0.000 0.000 0.243 110 R C 1.612 177.994 176.300 0.137 0.000 1.143 110 R CA 2.351 58.513 56.100 0.104 0.000 0.968 110 R CB -0.342 29.983 30.300 0.043 0.000 0.863 110 R HN 0.720 nan 8.270 nan 0.000 0.444 111 S N -0.990 114.794 115.700 0.140 0.000 2.537 111 S HA -0.103 4.367 4.470 -0.000 0.000 0.240 111 S C 1.532 176.205 174.600 0.120 0.000 0.981 111 S CA 0.826 59.108 58.200 0.137 0.000 0.948 111 S CB -0.282 62.985 63.200 0.111 0.000 0.759 111 S HN 0.463 nan 8.310 nan 0.000 0.531 112 S N -0.086 115.696 115.700 0.137 0.000 2.539 112 S HA 0.436 4.906 4.470 -0.000 0.000 0.221 112 S C 0.160 174.844 174.600 0.141 0.000 0.987 112 S CA -0.710 57.562 58.200 0.120 0.000 0.929 112 S CB -0.267 63.027 63.200 0.156 0.000 0.832 112 S HN 0.414 nan 8.310 nan 0.000 0.492 113 L N 1.544 122.874 121.223 0.177 0.000 2.334 113 L HA 0.670 5.010 4.340 -0.000 0.000 0.273 113 L C -1.046 175.952 176.870 0.212 0.000 1.013 113 L CA -1.014 53.957 54.840 0.218 0.000 0.816 113 L CB 2.260 44.431 42.059 0.187 0.000 1.278 113 L HN -0.056 nan 8.230 nan 0.000 0.431 114 V N 4.149 124.216 119.914 0.255 0.000 2.305 114 V HA 0.344 4.463 4.120 -0.000 0.000 0.275 114 V C -0.172 176.077 176.094 0.259 0.000 1.020 114 V CA -0.429 62.002 62.300 0.218 0.000 0.811 114 V CB 1.200 33.116 31.823 0.156 0.000 1.031 114 V HN 0.387 nan 8.190 nan 0.000 0.439 115 I N 4.401 125.114 120.570 0.237 0.000 2.365 115 I HA 0.542 4.712 4.170 -0.000 0.000 0.291 115 I C 0.645 176.895 176.117 0.222 0.000 1.004 115 I CA 0.118 61.560 61.300 0.236 0.000 1.311 115 I CB 1.657 39.756 38.000 0.165 0.000 1.401 115 I HN 0.682 nan 8.210 nan 0.000 0.491 116 T N 1.448 116.143 114.554 0.235 0.000 2.893 116 T HA 0.699 5.048 4.350 -0.000 0.000 0.291 116 T C -0.352 174.487 174.700 0.231 0.000 1.028 116 T CA -0.697 61.569 62.100 0.277 0.000 0.995 116 T CB 2.403 71.532 68.868 0.435 0.000 1.051 116 T HN 0.617 nan 8.240 nan 0.000 0.470 117 T N 0.896 115.595 114.554 0.242 0.000 2.900 117 T HA 0.625 4.975 4.350 -0.000 0.000 0.303 117 T C -1.443 173.370 174.700 0.190 0.000 1.142 117 T CA -0.782 61.407 62.100 0.148 0.000 1.007 117 T CB 1.469 70.390 68.868 0.089 0.000 1.156 117 T HN 0.735 nan 8.240 nan 0.000 0.490 118 K N 2.799 123.236 120.400 0.062 0.000 2.164 118 K HA 0.718 5.038 4.320 -0.000 0.000 0.258 118 K C -0.705 175.921 176.600 0.043 0.000 0.951 118 K CA -0.728 55.606 56.287 0.078 0.000 0.844 118 K CB 1.197 33.667 32.500 -0.050 0.000 1.099 118 K HN 0.367 nan 8.250 nan 0.000 0.435 119 I N 3.480 124.097 120.570 0.078 0.000 2.545 119 I HA 0.383 4.553 4.170 -0.000 0.000 0.292 119 I C -0.332 175.832 176.117 0.078 0.000 1.040 119 I CA -0.203 61.120 61.300 0.039 0.000 1.068 119 I CB 1.395 39.359 38.000 -0.059 0.000 1.251 119 I HN 0.828 nan 8.210 nan 0.000 0.424 120 F N 4.691 124.582 119.950 -0.098 0.000 1.672 120 F HA 0.082 4.609 4.527 -0.000 0.000 0.328 120 F C -1.021 174.569 175.800 -0.350 0.000 1.159 120 F CA -0.064 57.723 58.000 -0.355 0.000 1.244 120 F CB 0.283 38.671 39.000 -1.021 0.000 1.831 120 F HN 0.286 nan 8.300 nan 0.000 0.230 121 W N 2.625 124.148 121.300 0.372 0.000 2.298 121 W HA 0.603 5.263 4.660 -0.000 0.000 0.327 121 W C 0.692 177.292 176.519 0.136 0.000 0.988 121 W CA -0.351 57.118 57.345 0.206 0.000 1.448 121 W CB 0.750 30.329 29.460 0.198 0.000 1.243 121 W HN 0.340 nan 8.180 nan 0.000 0.388 122 G N 1.018 109.947 108.800 0.214 0.000 3.863 122 G HA2 0.456 4.416 3.960 -0.000 0.000 0.290 122 G HA3 0.456 4.416 3.960 -0.000 0.000 0.290 122 G C 0.220 175.184 174.900 0.106 0.000 1.018 122 G CA 0.008 45.236 45.100 0.213 0.000 0.824 122 G HN 0.566 nan 8.290 nan 0.000 0.507 123 G N -0.447 108.396 108.800 0.071 0.000 2.328 123 G HA2 0.223 4.183 3.960 -0.000 0.000 0.299 123 G HA3 0.223 4.183 3.960 -0.000 0.000 0.299 123 G C 0.099 175.019 174.900 0.033 0.000 1.435 123 G CA -0.695 44.432 45.100 0.044 0.000 0.865 123 G HN 0.009 nan 8.290 nan 0.000 0.601 124 K N -0.200 120.219 120.400 0.031 0.000 2.366 124 K HA 0.315 4.635 4.320 -0.000 0.000 0.198 124 K C 1.496 178.102 176.600 0.009 0.000 1.044 124 K CA 0.821 57.124 56.287 0.027 0.000 0.973 124 K CB 0.244 32.760 32.500 0.027 0.000 0.767 124 K HN 0.691 nan 8.250 nan 0.000 0.475 125 A N 1.495 124.311 122.820 -0.007 0.000 2.366 125 A HA -0.005 4.315 4.320 -0.000 0.000 0.249 125 A C 1.123 178.684 177.584 -0.039 0.000 1.084 125 A CA -0.178 51.848 52.037 -0.019 0.000 0.794 125 A CB 0.579 19.567 19.000 -0.021 0.000 1.034 125 A HN 0.154 nan 8.150 nan 0.000 0.491 126 E N 0.432 120.612 120.200 -0.034 0.000 2.058 126 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 126 E C 1.776 178.326 176.600 -0.083 0.000 0.997 126 E CA 2.546 58.920 56.400 -0.044 0.000 0.801 126 E CB -0.369 29.313 29.700 -0.030 0.000 0.746 126 E HN 0.793 nan 8.360 nan 0.000 0.450 127 T N -2.201 112.302 114.554 -0.083 0.000 3.194 127 T HA 0.103 4.453 4.350 -0.000 0.000 0.251 127 T C 0.673 175.261 174.700 -0.187 0.000 1.132 127 T CA 0.300 62.336 62.100 -0.107 0.000 1.028 127 T CB -0.125 68.708 68.868 -0.059 0.000 0.976 127 T HN 0.137 nan 8.240 nan 0.000 0.535 128 E N 1.262 121.313 120.200 -0.248 0.000 2.437 128 E HA 0.201 4.551 4.350 -0.000 0.000 0.195 128 E C 0.359 176.471 176.600 -0.814 0.000 1.029 128 E CA -0.436 55.696 56.400 -0.446 0.000 0.948 128 E CB 0.334 29.923 29.700 -0.186 0.000 1.082 128 E HN 0.669 nan 8.360 nan 0.000 0.456 129 R N -1.383 118.689 120.500 -0.714 0.000 2.739 129 R HA 0.784 5.124 4.340 -0.000 0.000 0.271 129 R C 0.005 175.871 176.300 -0.724 0.000 1.010 129 R CA -0.684 55.003 56.100 -0.688 0.000 0.897 129 R CB 1.463 31.605 30.300 -0.263 0.000 1.236 129 R HN 0.059 nan 8.270 nan 0.000 0.466 130 G N 0.405 108.449 108.800 -1.260 0.000 2.483 130 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.521 130 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.521 130 G C -0.559 173.957 174.900 -0.640 0.000 1.278 130 G CA -0.442 43.968 45.100 -1.150 0.000 0.965 130 G HN 0.483 nan 8.290 nan 0.000 0.504 131 L N 1.379 122.416 121.223 -0.311 0.000 3.141 131 L HA 0.360 4.700 4.340 -0.000 0.000 0.267 131 L C 1.520 178.336 176.870 -0.089 0.000 1.281 131 L CA 0.319 55.091 54.840 -0.114 0.000 1.037 131 L CB 0.225 42.307 42.059 0.038 0.000 1.407 131 L HN 0.792 nan 8.230 nan 0.000 0.566 132 S N -0.717 114.926 115.700 -0.096 0.000 2.593 132 S HA 0.128 4.598 4.470 -0.000 0.000 0.269 132 S C 1.259 175.812 174.600 -0.078 0.000 1.334 132 S CA -0.401 57.753 58.200 -0.077 0.000 1.015 132 S CB 1.572 64.732 63.200 -0.067 0.000 0.912 132 S HN 0.452 nan 8.310 nan 0.000 0.541 133 R N 1.497 121.943 120.500 -0.090 0.000 2.091 133 R HA -0.165 4.175 4.340 -0.000 0.000 0.238 133 R C 2.301 178.552 176.300 -0.081 0.000 1.136 133 R CA 1.932 57.969 56.100 -0.105 0.000 0.959 133 R CB -0.417 29.807 30.300 -0.126 0.000 0.856 133 R HN 0.872 nan 8.270 nan 0.000 0.437 134 K N -0.797 119.569 120.400 -0.057 0.000 2.032 134 K HA -0.257 4.063 4.320 -0.000 0.000 0.209 134 K C 2.119 178.721 176.600 0.004 0.000 1.048 134 K CA 2.032 58.302 56.287 -0.028 0.000 0.927 134 K CB -0.301 32.189 32.500 -0.018 0.000 0.712 134 K HN 0.274 nan 8.250 nan 0.000 0.441 135 H N 0.660 119.669 119.070 -0.101 0.000 2.363 135 H HA 0.033 4.589 4.556 -0.000 0.000 0.301 135 H C 1.856 177.128 175.328 -0.093 0.000 1.074 135 H CA 1.728 57.711 56.048 -0.109 0.000 1.354 135 H CB -0.119 29.541 29.762 -0.171 0.000 1.397 135 H HN 0.203 nan 8.280 nan 0.000 0.516 136 I N -0.214 120.196 120.570 -0.266 0.000 2.163 136 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 136 I C 2.196 178.193 176.117 -0.200 0.000 1.085 136 I CA 1.333 62.472 61.300 -0.270 0.000 1.347 136 I CB -0.255 37.640 38.000 -0.175 0.000 1.044 136 I HN 0.255 nan 8.210 nan 0.000 0.408 137 I N 0.546 121.046 120.570 -0.117 0.000 2.110 137 I HA -0.276 3.894 4.170 -0.000 0.000 0.236 137 I C 2.529 178.607 176.117 -0.066 0.000 1.068 137 I CA 1.599 62.868 61.300 -0.052 0.000 1.333 137 I CB -0.498 37.506 38.000 0.007 0.000 1.054 137 I HN 0.216 nan 8.210 nan 0.000 0.402 138 E N 0.922 121.087 120.200 -0.058 0.000 2.058 138 E HA -0.197 4.153 4.350 -0.000 0.000 0.194 138 E C 2.249 178.812 176.600 -0.062 0.000 0.997 138 E CA 1.350 57.736 56.400 -0.024 0.000 0.801 138 E CB -0.455 29.267 29.700 0.035 0.000 0.746 138 E HN 0.618 nan 8.360 nan 0.000 0.450 139 G N 1.620 110.289 108.800 -0.219 0.000 2.491 139 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 139 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 139 G C 1.552 176.371 174.900 -0.134 0.000 1.180 139 G CA 0.884 45.814 45.100 -0.283 0.000 0.774 139 G HN 0.162 nan 8.290 nan 0.000 0.562 140 L N 0.708 121.851 121.223 -0.134 0.000 2.093 140 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 140 L C 2.598 179.454 176.870 -0.023 0.000 1.085 140 L CA 2.201 57.007 54.840 -0.058 0.000 0.755 140 L CB -0.537 41.490 42.059 -0.052 0.000 0.904 140 L HN 0.232 nan 8.230 nan 0.000 0.435 141 K N -0.627 119.758 120.400 -0.026 0.000 2.032 141 K HA -0.194 4.126 4.320 -0.000 0.000 0.209 141 K C 2.009 178.615 176.600 0.009 0.000 1.048 141 K CA 1.439 57.724 56.287 -0.004 0.000 0.927 141 K CB -0.249 32.249 32.500 -0.003 0.000 0.712 141 K HN 0.447 nan 8.250 nan 0.000 0.441 142 A N 0.774 123.602 122.820 0.013 0.000 1.883 142 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 142 A C 2.230 179.836 177.584 0.037 0.000 1.186 142 A CA 2.302 54.357 52.037 0.031 0.000 0.624 142 A CB -0.785 18.243 19.000 0.046 0.000 0.822 142 A HN 0.382 nan 8.150 nan 0.000 0.444 143 S N -0.180 115.539 115.700 0.032 0.000 2.356 143 S HA -0.108 4.362 4.470 -0.000 0.000 0.223 143 S C 1.840 176.463 174.600 0.039 0.000 1.032 143 S CA 1.478 59.702 58.200 0.041 0.000 1.005 143 S CB -0.499 62.722 63.200 0.035 0.000 0.867 143 S HN 0.495 nan 8.310 nan 0.000 0.449 144 L N 1.110 122.350 121.223 0.029 0.000 2.079 144 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 144 L C 2.714 179.597 176.870 0.022 0.000 1.081 144 L CA 1.432 56.287 54.840 0.025 0.000 0.752 144 L CB -0.479 41.594 42.059 0.023 0.000 0.896 144 L HN 0.434 nan 8.230 nan 0.000 0.433 145 E N 0.301 120.516 120.200 0.025 0.000 2.028 145 E HA -0.222 4.128 4.350 -0.000 0.000 0.191 145 E C 2.366 178.984 176.600 0.031 0.000 0.988 145 E CA 0.974 57.389 56.400 0.025 0.000 0.799 145 E CB 0.089 29.804 29.700 0.026 0.000 0.755 145 E HN 0.324 nan 8.360 nan 0.000 0.447 146 R N 0.065 120.590 120.500 0.042 0.000 2.096 146 R HA -0.155 4.185 4.340 -0.000 0.000 0.240 146 R C 2.533 178.865 176.300 0.053 0.000 1.139 146 R CA 1.505 57.636 56.100 0.053 0.000 0.952 146 R CB -0.436 29.906 30.300 0.069 0.000 0.854 146 R HN 0.279 nan 8.270 nan 0.000 0.436 147 L N 0.712 121.966 121.223 0.051 0.000 2.456 147 L HA -0.091 4.249 4.340 -0.000 0.000 0.224 147 L C 0.582 177.467 176.870 0.026 0.000 1.148 147 L CA 0.641 55.510 54.840 0.048 0.000 0.825 147 L CB -0.249 41.836 42.059 0.044 0.000 0.937 147 L HN 0.296 nan 8.230 nan 0.000 0.450 148 Q N 0.027 119.837 119.800 0.017 0.000 2.478 148 Q HA -0.188 4.152 4.340 -0.000 0.000 0.286 148 Q C -0.755 175.234 176.000 -0.017 0.000 1.299 148 Q CA 0.429 56.234 55.803 0.003 0.000 0.826 148 Q CB -1.477 27.264 28.738 0.005 0.000 1.199 148 Q HN 0.441 nan 8.270 nan 0.000 0.451 149 L N -0.863 120.343 121.223 -0.030 0.000 2.354 149 L HA 0.310 4.650 4.340 -0.000 0.000 0.264 149 L C 1.384 178.212 176.870 -0.071 0.000 1.008 149 L CA -0.508 54.280 54.840 -0.086 0.000 0.819 149 L CB 1.494 43.481 42.059 -0.120 0.000 1.339 149 L HN 0.135 nan 8.230 nan 0.000 0.420 150 E N 1.532 121.669 120.200 -0.105 0.000 2.285 150 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 150 E C -0.909 175.765 176.600 0.122 0.000 0.997 150 E CA 0.760 57.174 56.400 0.022 0.000 0.845 150 E CB 0.421 30.183 29.700 0.103 0.000 0.782 150 E HN 0.519 nan 8.360 nan 0.000 0.491 151 Y N -2.779 117.531 120.300 0.018 0.000 2.741 151 Y HA 0.449 4.999 4.550 -0.000 0.000 0.339 151 Y C -1.071 174.853 175.900 0.040 0.000 1.226 151 Y CA -1.503 56.605 58.100 0.014 0.000 1.072 151 Y CB 0.760 39.219 38.460 -0.002 0.000 1.331 151 Y HN -0.195 nan 8.280 nan 0.000 0.453 152 V N -1.645 118.432 119.914 0.271 0.000 2.919 152 V HA 0.511 4.631 4.120 -0.000 0.000 0.316 152 V C -0.034 176.259 176.094 0.332 0.000 1.077 152 V CA -0.524 61.903 62.300 0.213 0.000 0.977 152 V CB 2.072 33.986 31.823 0.152 0.000 1.039 152 V HN 0.990 nan 8.190 nan 0.000 0.441 153 D N 0.777 121.352 120.400 0.291 0.000 2.149 153 D HA 0.060 4.700 4.640 -0.000 0.000 0.201 153 D C 0.251 176.718 176.300 0.278 0.000 0.972 153 D CA 1.605 55.791 54.000 0.310 0.000 0.835 153 D CB 0.777 41.748 40.800 0.285 0.000 0.966 153 D HN 0.434 nan 8.370 nan 0.000 0.476 154 V N 1.138 121.160 119.914 0.180 0.000 2.733 154 V HA 0.233 4.353 4.120 -0.000 0.000 0.306 154 V C -0.504 175.575 176.094 -0.025 0.000 1.084 154 V CA -0.883 61.433 62.300 0.028 0.000 0.905 154 V CB 2.869 34.607 31.823 -0.143 0.000 1.010 154 V HN -0.196 nan 8.190 nan 0.000 0.424 155 V N 5.580 125.447 119.914 -0.078 0.000 2.459 155 V HA 0.733 4.853 4.120 -0.000 0.000 0.295 155 V C -1.208 174.829 176.094 -0.095 0.000 1.029 155 V CA -0.242 62.065 62.300 0.013 0.000 0.874 155 V CB 1.501 33.356 31.823 0.053 0.000 0.985 155 V HN 0.647 nan 8.190 nan 0.000 0.438 156 F N 4.352 124.358 119.950 0.093 0.000 2.492 156 F HA 0.772 5.299 4.527 -0.000 0.000 0.327 156 F C 0.654 176.514 175.800 0.100 0.000 1.079 156 F CA -0.505 57.545 58.000 0.082 0.000 0.967 156 F CB 1.862 40.867 39.000 0.009 0.000 1.169 156 F HN 0.629 nan 8.300 nan 0.000 0.472 157 A N 2.021 125.052 122.820 0.352 0.000 2.347 157 A HA 0.198 4.518 4.320 -0.000 0.000 0.287 157 A C 1.096 178.873 177.584 0.321 0.000 1.199 157 A CA -0.389 51.870 52.037 0.370 0.000 0.851 157 A CB -0.050 19.299 19.000 0.582 0.000 1.118 157 A HN 0.807 nan 8.150 nan 0.000 0.525 158 N N 1.405 120.222 118.700 0.196 0.000 2.364 158 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 158 N C 0.530 176.029 175.510 -0.018 0.000 1.022 158 N CA 1.275 54.341 53.050 0.027 0.000 0.883 158 N CB -0.130 38.297 38.487 -0.100 0.000 0.965 158 N HN 0.892 nan 8.380 nan 0.000 0.438 159 R N -2.424 118.075 120.500 -0.000 0.000 2.752 159 R HA 0.483 4.823 4.340 -0.000 0.000 0.277 159 R C -3.157 173.207 176.300 0.106 0.000 1.024 159 R CA -1.345 54.749 56.100 -0.011 0.000 0.866 159 R CB 0.455 30.501 30.300 -0.424 0.000 1.278 159 R HN -0.244 nan 8.270 nan 0.000 0.473 160 P HA 0.134 nan 4.420 nan 0.000 0.274 160 P C -1.188 176.038 177.300 -0.122 0.000 1.231 160 P CA -0.016 62.795 63.100 -0.480 0.000 0.790 160 P CB 0.486 31.811 31.700 -0.626 0.000 0.951 161 D N 1.793 122.139 120.400 -0.090 0.000 2.440 161 D HA 0.259 4.899 4.640 -0.000 0.000 0.252 161 D C -1.974 174.304 176.300 -0.037 0.000 1.180 161 D CA -2.301 51.748 54.000 0.081 0.000 0.894 161 D CB 0.744 41.623 40.800 0.131 0.000 1.111 161 D HN 0.031 nan 8.370 nan 0.000 0.544 162 P HA 0.032 nan 4.420 nan 0.000 0.225 162 P C 0.193 177.479 177.300 -0.023 0.000 1.148 162 P CA 0.782 63.858 63.100 -0.039 0.000 0.779 162 P CB 0.221 31.908 31.700 -0.022 0.000 0.780 163 N N -1.779 116.916 118.700 -0.009 0.000 2.270 163 N HA 0.066 4.806 4.740 -0.000 0.000 0.198 163 N C -0.452 175.039 175.510 -0.032 0.000 1.117 163 N CA 0.180 53.220 53.050 -0.018 0.000 0.845 163 N CB 0.272 38.751 38.487 -0.014 0.000 0.980 163 N HN -0.005 nan 8.380 nan 0.000 0.486 164 T N 1.503 116.035 114.554 -0.036 0.000 2.879 164 T HA 0.322 4.672 4.350 -0.000 0.000 0.290 164 T C -2.649 172.031 174.700 -0.033 0.000 0.993 164 T CA -1.367 60.709 62.100 -0.040 0.000 0.975 164 T CB 2.193 71.032 68.868 -0.047 0.000 0.981 164 T HN -0.187 nan 8.240 nan 0.000 0.439 165 P HA 0.129 nan 4.420 nan 0.000 0.265 165 P C 0.919 178.218 177.300 -0.003 0.000 1.193 165 P CA -0.341 62.750 63.100 -0.016 0.000 0.765 165 P CB 0.466 32.153 31.700 -0.023 0.000 0.823 166 M N 2.951 122.568 119.600 0.028 0.000 2.149 166 M HA -0.204 4.276 4.480 -0.000 0.000 0.261 166 M C 1.759 178.100 176.300 0.067 0.000 1.064 166 M CA 1.812 57.160 55.300 0.081 0.000 1.102 166 M CB -0.720 31.954 32.600 0.123 0.000 1.369 166 M HN 0.467 nan 8.290 nan 0.000 0.408 167 E N -0.505 119.716 120.200 0.034 0.000 2.077 167 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 167 E C 1.964 178.496 176.600 -0.113 0.000 0.989 167 E CA 1.580 57.956 56.400 -0.040 0.000 0.800 167 E CB -0.204 29.427 29.700 -0.114 0.000 0.746 167 E HN 0.726 nan 8.360 nan 0.000 0.452 168 E N -0.495 119.645 120.200 -0.099 0.000 2.058 168 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 168 E C 1.941 178.468 176.600 -0.122 0.000 0.997 168 E CA 1.803 58.131 56.400 -0.119 0.000 0.801 168 E CB 0.029 29.672 29.700 -0.095 0.000 0.746 168 E HN 0.189 nan 8.360 nan 0.000 0.450 169 T N 0.315 114.820 114.554 -0.082 0.000 2.708 169 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 169 T C 1.909 176.462 174.700 -0.244 0.000 1.037 169 T CA 1.394 63.431 62.100 -0.105 0.000 1.146 169 T CB -0.177 68.710 68.868 0.031 0.000 0.865 169 T HN 0.028 nan 8.240 nan 0.000 0.435 170 V N 1.253 121.066 119.914 -0.168 0.000 2.427 170 V HA -0.133 3.987 4.120 -0.000 0.000 0.248 170 V C 2.608 178.554 176.094 -0.247 0.000 1.051 170 V CA 1.520 63.676 62.300 -0.241 0.000 1.048 170 V CB -0.563 31.288 31.823 0.047 0.000 0.666 170 V HN 0.360 nan 8.190 nan 0.000 0.456 171 R N -0.060 120.330 120.500 -0.184 0.000 2.096 171 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 171 R C 2.420 178.616 176.300 -0.174 0.000 1.127 171 R CA 1.497 57.491 56.100 -0.176 0.000 0.968 171 R CB -0.502 29.678 30.300 -0.200 0.000 0.861 171 R HN 0.550 nan 8.270 nan 0.000 0.440 172 A N 0.791 123.489 122.820 -0.203 0.000 1.873 172 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 172 A C 2.106 179.570 177.584 -0.199 0.000 1.186 172 A CA 1.100 53.038 52.037 -0.164 0.000 0.616 172 A CB -0.262 18.637 19.000 -0.168 0.000 0.823 172 A HN 0.091 nan 8.150 nan 0.000 0.442 173 M N -0.263 119.085 119.600 -0.421 0.000 2.065 173 M HA -0.123 4.357 4.480 -0.000 0.000 0.259 173 M C 2.214 178.281 176.300 -0.389 0.000 1.069 173 M CA 2.178 57.108 55.300 -0.617 0.000 1.110 173 M CB -2.094 29.543 32.600 -1.606 0.000 1.328 173 M HN 0.418 nan 8.290 nan 0.000 0.405 174 T N -1.002 113.361 114.554 -0.319 0.000 2.803 174 T HA -0.196 4.154 4.350 -0.000 0.000 0.269 174 T C 1.705 176.370 174.700 -0.059 0.000 1.052 174 T CA 1.837 63.863 62.100 -0.123 0.000 1.136 174 T CB -0.425 68.405 68.868 -0.063 0.000 0.864 174 T HN 0.455 nan 8.240 nan 0.000 0.467 175 H N 1.386 120.363 119.070 -0.155 0.000 2.299 175 H HA -0.029 4.527 4.556 -0.000 0.000 0.302 175 H C 2.200 177.463 175.328 -0.108 0.000 1.078 175 H CA 1.885 57.861 56.048 -0.120 0.000 1.323 175 H CB -0.545 29.144 29.762 -0.122 0.000 1.381 175 H HN 0.218 nan 8.280 nan 0.000 0.498 176 V N -0.960 118.857 119.914 -0.162 0.000 2.594 176 V HA -0.127 3.993 4.120 -0.000 0.000 0.253 176 V C 2.326 178.310 176.094 -0.182 0.000 1.069 176 V CA 1.849 64.019 62.300 -0.218 0.000 1.082 176 V CB -0.806 30.946 31.823 -0.118 0.000 0.680 176 V HN 0.435 nan 8.190 nan 0.000 0.469 177 I N 0.923 121.405 120.570 -0.148 0.000 2.286 177 I HA -0.096 4.074 4.170 -0.000 0.000 0.245 177 I C 2.474 178.495 176.117 -0.159 0.000 1.104 177 I CA 1.389 62.609 61.300 -0.133 0.000 1.397 177 I CB -0.502 37.446 38.000 -0.088 0.000 1.072 177 I HN 0.316 nan 8.210 nan 0.000 0.417 178 N N 0.514 119.121 118.700 -0.156 0.000 2.331 178 N HA -0.133 4.607 4.740 -0.000 0.000 0.180 178 N C 1.545 176.949 175.510 -0.176 0.000 1.019 178 N CA 0.842 53.806 53.050 -0.142 0.000 0.881 178 N CB -0.124 38.304 38.487 -0.098 0.000 0.972 178 N HN 0.384 nan 8.380 nan 0.000 0.435 179 Q N -0.022 119.624 119.800 -0.256 0.000 2.444 179 Q HA 0.104 4.444 4.340 -0.000 0.000 0.206 179 Q C 0.642 176.546 176.000 -0.161 0.000 0.948 179 Q CA 0.106 55.765 55.803 -0.241 0.000 0.946 179 Q CB -0.056 28.468 28.738 -0.357 0.000 1.027 179 Q HN 0.407 nan 8.270 nan 0.000 0.513 180 G N 1.281 109.983 108.800 -0.163 0.000 2.221 180 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.265 180 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.265 180 G C 0.618 175.468 174.900 -0.083 0.000 1.041 180 G CA 0.774 45.776 45.100 -0.163 0.000 0.807 180 G HN 0.375 nan 8.290 nan 0.000 0.502 181 M N -0.548 119.017 119.600 -0.058 0.000 2.465 181 M HA 0.497 4.977 4.480 -0.000 0.000 0.249 181 M C 1.060 177.414 176.300 0.089 0.000 1.130 181 M CA 1.262 56.585 55.300 0.037 0.000 1.067 181 M CB 0.631 33.218 32.600 -0.021 0.000 1.394 181 M HN 0.751 nan 8.290 nan 0.000 0.483 182 A N -0.533 122.291 122.820 0.007 0.000 2.594 182 A HA 0.635 4.955 4.320 -0.000 0.000 0.295 182 A C 0.034 177.560 177.584 -0.097 0.000 1.071 182 A CA -0.686 51.371 52.037 0.033 0.000 0.685 182 A CB 1.239 20.260 19.000 0.034 0.000 1.285 182 A HN 0.030 nan 8.150 nan 0.000 0.405 183 M N -0.365 119.185 119.600 -0.082 0.000 2.429 183 M HA 0.244 4.724 4.480 -0.000 0.000 0.265 183 M C -0.404 175.571 176.300 -0.542 0.000 1.120 183 M CA 1.606 56.691 55.300 -0.358 0.000 1.173 183 M CB -0.903 31.562 32.600 -0.225 0.000 1.343 183 M HN 0.694 nan 8.290 nan 0.000 0.464 184 Y N -1.488 118.809 120.300 -0.006 0.000 2.689 184 Y HA 0.486 5.036 4.550 -0.000 0.000 0.333 184 Y C -0.596 175.313 175.900 0.016 0.000 1.190 184 Y CA -1.910 56.187 58.100 -0.005 0.000 1.063 184 Y CB 0.836 39.246 38.460 -0.083 0.000 1.294 184 Y HN 0.249 nan 8.280 nan 0.000 0.466 185 W N 0.035 121.293 121.300 -0.069 0.000 2.975 185 W HA 0.911 5.571 4.660 0.000 0.000 0.342 185 W C -1.191 175.091 176.519 -0.395 0.000 1.168 185 W CA -1.390 55.800 57.345 -0.257 0.000 1.141 185 W CB 1.521 30.879 29.460 -0.169 0.000 1.445 185 W HN 0.829 nan 8.180 nan 0.000 0.560 186 G N 0.604 109.032 108.800 -0.620 0.000 2.660 186 G HA2 0.566 4.526 3.960 -0.000 0.000 0.290 186 G HA3 0.566 4.526 3.960 -0.000 0.000 0.290 186 G C -1.278 173.419 174.900 -0.337 0.000 1.432 186 G CA -0.562 44.063 45.100 -0.791 0.000 0.807 186 G HN 0.712 nan 8.290 nan 0.000 0.485 187 T N -2.254 112.089 114.554 -0.352 0.000 2.952 187 T HA 0.778 5.128 4.350 -0.000 0.000 0.286 187 T C -0.229 174.407 174.700 -0.107 0.000 1.024 187 T CA -0.750 61.012 62.100 -0.564 0.000 1.029 187 T CB 1.889 69.948 68.868 -1.349 0.000 1.094 187 T HN 1.243 nan 8.240 nan 0.000 0.515 188 S N 0.270 115.907 115.700 -0.106 0.000 2.668 188 S HA 0.452 4.922 4.470 -0.000 0.000 0.277 188 S C -0.290 174.508 174.600 0.330 0.000 1.170 188 S CA -0.784 57.488 58.200 0.120 0.000 0.994 188 S CB 0.293 63.515 63.200 0.036 0.000 1.051 188 S HN 0.914 nan 8.310 nan 0.000 0.484 189 R N 1.063 121.769 120.500 0.344 0.000 3.654 189 R HA -0.141 4.199 4.340 -0.000 0.000 0.302 189 R C -1.395 175.161 176.300 0.426 0.000 1.166 189 R CA 0.917 57.229 56.100 0.353 0.000 0.810 189 R CB -1.879 28.594 30.300 0.288 0.000 1.323 189 R HN 0.534 nan 8.270 nan 0.000 0.478 190 W N 1.233 122.587 121.300 0.091 0.000 2.512 190 W HA 0.412 5.072 4.660 -0.000 0.000 0.335 190 W C 1.019 177.574 176.519 0.060 0.000 1.088 190 W CA -0.511 56.880 57.345 0.077 0.000 1.236 190 W CB 0.950 30.465 29.460 0.093 0.000 1.307 190 W HN 0.093 nan 8.180 nan 0.000 0.567 191 S N 0.260 116.112 115.700 0.253 0.000 2.614 191 S HA 0.172 4.642 4.470 -0.000 0.000 0.265 191 S C 1.021 175.727 174.600 0.178 0.000 1.303 191 S CA -0.260 58.037 58.200 0.160 0.000 1.000 191 S CB 1.244 64.500 63.200 0.094 0.000 0.935 191 S HN 0.388 nan 8.310 nan 0.000 0.551 192 S N 0.611 116.381 115.700 0.117 0.000 2.359 192 S HA -0.159 4.311 4.470 -0.000 0.000 0.224 192 S C 1.819 176.490 174.600 0.119 0.000 1.035 192 S CA 1.622 59.882 58.200 0.101 0.000 1.018 192 S CB -0.632 62.605 63.200 0.062 0.000 0.876 192 S HN 0.731 nan 8.310 nan 0.000 0.448 193 M N 1.138 120.800 119.600 0.104 0.000 2.108 193 M HA -0.191 4.289 4.480 -0.000 0.000 0.261 193 M C 2.010 178.396 176.300 0.143 0.000 1.066 193 M CA 1.616 56.977 55.300 0.102 0.000 1.107 193 M CB -0.243 32.400 32.600 0.072 0.000 1.356 193 M HN 0.312 nan 8.290 nan 0.000 0.406 194 E N 0.209 120.508 120.200 0.166 0.000 2.077 194 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 194 E C 1.842 178.727 176.600 0.475 0.000 0.989 194 E CA 1.702 58.238 56.400 0.226 0.000 0.800 194 E CB -0.193 29.585 29.700 0.130 0.000 0.746 194 E HN 0.580 nan 8.360 nan 0.000 0.452 195 I N 0.253 121.092 120.570 0.448 0.000 2.252 195 I HA -0.265 3.904 4.170 -0.000 0.000 0.245 195 I C 2.469 178.741 176.117 0.258 0.000 1.102 195 I CA 0.734 62.235 61.300 0.335 0.000 1.385 195 I CB -0.108 37.981 38.000 0.149 0.000 1.064 195 I HN 0.187 nan 8.210 nan 0.000 0.414 196 M N 0.747 120.471 119.600 0.207 0.000 2.159 196 M HA -0.227 4.253 4.480 -0.000 0.000 0.263 196 M C 2.147 178.609 176.300 0.271 0.000 1.063 196 M CA 1.772 57.197 55.300 0.207 0.000 1.110 196 M CB -0.513 32.168 32.600 0.136 0.000 1.374 196 M HN 0.145 nan 8.290 nan 0.000 0.411 197 E N -0.666 119.679 120.200 0.241 0.000 2.077 197 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 197 E C 1.857 178.616 176.600 0.264 0.000 0.989 197 E CA 1.308 57.839 56.400 0.218 0.000 0.800 197 E CB -0.133 29.676 29.700 0.181 0.000 0.746 197 E HN 0.593 nan 8.360 nan 0.000 0.452 198 A N 0.745 123.789 122.820 0.373 0.000 1.865 198 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 198 A C 2.089 179.862 177.584 0.314 0.000 1.191 198 A CA 1.749 54.044 52.037 0.431 0.000 0.623 198 A CB -1.194 18.157 19.000 0.583 0.000 0.826 198 A HN 0.589 nan 8.150 nan 0.000 0.444 199 Y N 0.991 121.388 120.300 0.162 0.000 2.081 199 Y HA -0.254 4.296 4.550 -0.000 0.000 0.280 199 Y C 2.826 178.786 175.900 0.101 0.000 1.163 199 Y CA 2.114 60.271 58.100 0.095 0.000 1.135 199 Y CB -0.812 37.666 38.460 0.031 0.000 0.970 199 Y HN 0.306 nan 8.280 nan 0.000 0.498 200 S N -0.563 115.109 115.700 -0.047 0.000 2.368 200 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 200 S C 2.072 176.599 174.600 -0.122 0.000 1.044 200 S CA 2.077 60.205 58.200 -0.121 0.000 1.062 200 S CB -1.020 62.237 63.200 0.094 0.000 0.931 200 S HN 0.370 nan 8.310 nan 0.000 0.440 201 V N 2.098 122.030 119.914 0.030 0.000 2.343 201 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 201 V C 2.854 179.035 176.094 0.145 0.000 1.051 201 V CA 1.787 64.166 62.300 0.131 0.000 1.036 201 V CB -1.421 30.544 31.823 0.237 0.000 0.654 201 V HN 0.643 nan 8.190 nan 0.000 0.451 202 A N 0.009 122.875 122.820 0.077 0.000 1.883 202 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 202 A C 2.346 179.907 177.584 -0.039 0.000 1.186 202 A CA 1.620 53.698 52.037 0.068 0.000 0.624 202 A CB -0.460 18.585 19.000 0.075 0.000 0.822 202 A HN 0.407 nan 8.150 nan 0.000 0.444 203 R N -0.741 119.625 120.500 -0.223 0.000 2.081 203 R HA -0.095 4.245 4.340 -0.000 0.000 0.235 203 R C 2.250 178.451 176.300 -0.165 0.000 1.131 203 R CA 1.241 57.210 56.100 -0.219 0.000 0.960 203 R CB -0.879 29.211 30.300 -0.350 0.000 0.856 203 R HN 0.598 nan 8.270 nan 0.000 0.436 204 Q N 0.116 119.787 119.800 -0.215 0.000 2.077 204 Q HA -0.096 4.244 4.340 -0.000 0.000 0.206 204 Q C 1.251 176.983 176.000 -0.446 0.000 0.989 204 Q CA 1.649 57.223 55.803 -0.383 0.000 0.853 204 Q CB -0.094 28.305 28.738 -0.564 0.000 0.907 204 Q HN 0.341 nan 8.270 nan 0.000 0.418 205 F N -0.380 119.546 119.950 -0.040 0.000 2.647 205 F HA 0.211 4.738 4.527 -0.000 0.000 0.300 205 F C 0.520 176.303 175.800 -0.028 0.000 1.106 205 F CA -0.291 57.691 58.000 -0.029 0.000 1.313 205 F CB 0.030 39.016 39.000 -0.024 0.000 1.007 205 F HN 0.040 nan 8.300 nan 0.000 0.536 206 N N 1.857 120.615 118.700 0.096 0.000 2.727 206 N HA -0.200 4.540 4.740 -0.000 0.000 0.251 206 N C -0.928 174.625 175.510 0.070 0.000 1.040 206 N CA 0.429 53.512 53.050 0.056 0.000 0.712 206 N CB -1.126 37.387 38.487 0.043 0.000 0.912 206 N HN 0.346 nan 8.380 nan 0.000 0.545 207 L N -0.391 120.883 121.223 0.085 0.000 2.341 207 L HA 0.615 4.955 4.340 -0.000 0.000 0.267 207 L C 0.837 177.766 176.870 0.098 0.000 1.022 207 L CA -1.327 53.562 54.840 0.082 0.000 0.844 207 L CB 0.633 42.747 42.059 0.091 0.000 1.436 207 L HN -0.012 nan 8.230 nan 0.000 0.483 208 I N 1.310 121.965 120.570 0.142 0.000 2.325 208 I HA 0.262 4.432 4.170 -0.000 0.000 0.291 208 I C -2.207 174.123 176.117 0.355 0.000 1.019 208 I CA -1.567 59.856 61.300 0.206 0.000 1.302 208 I CB 1.172 39.297 38.000 0.208 0.000 1.401 208 I HN 0.204 nan 8.210 nan 0.000 0.485 209 P HA 0.230 nan 4.420 nan 0.000 0.274 209 P C -2.535 174.690 177.300 -0.124 0.000 1.246 209 P CA -1.249 61.956 63.100 0.176 0.000 0.795 209 P CB -0.017 31.792 31.700 0.182 0.000 1.006 210 P HA 0.148 nan 4.420 nan 0.000 0.271 210 P C 0.316 177.240 177.300 -0.627 0.000 1.218 210 P CA 0.103 62.401 63.100 -1.337 0.000 0.780 210 P CB 0.192 31.057 31.700 -1.391 0.000 0.901 211 I N -1.212 119.022 120.570 -0.559 0.000 4.057 211 I HA 0.375 4.545 4.170 -0.000 0.000 0.334 211 I C 0.190 176.144 176.117 -0.273 0.000 1.308 211 I CA -0.003 61.100 61.300 -0.328 0.000 1.125 211 I CB 0.279 38.108 38.000 -0.285 0.000 1.034 211 I HN 0.211 nan 8.210 nan 0.000 0.401 212 C N 1.222 120.339 119.300 -0.304 0.000 3.239 212 C HA 0.685 5.145 4.460 -0.000 0.000 0.329 212 C C -1.515 173.447 174.990 -0.047 0.000 1.252 212 C CA -0.349 58.599 59.018 -0.116 0.000 1.323 212 C CB 1.762 29.500 27.740 -0.004 0.000 1.663 212 C HN 0.512 nan 8.230 nan 0.000 0.487 213 E N 2.675 122.887 120.200 0.020 0.000 2.224 213 E HA 0.425 4.775 4.350 -0.000 0.000 0.265 213 E C -1.186 175.454 176.600 0.068 0.000 0.878 213 E CA 0.029 56.441 56.400 0.020 0.000 0.759 213 E CB 1.431 31.112 29.700 -0.031 0.000 1.164 213 E HN 0.693 nan 8.360 nan 0.000 0.414 214 Q N 3.040 122.875 119.800 0.057 0.000 2.421 214 Q HA 0.605 4.945 4.340 -0.000 0.000 0.242 214 Q C -1.189 175.010 176.000 0.332 0.000 1.024 214 Q CA -0.594 55.236 55.803 0.045 0.000 0.891 214 Q CB 1.167 29.704 28.738 -0.334 0.000 1.222 214 Q HN 0.654 nan 8.270 nan 0.000 0.483 215 A N 3.306 126.219 122.820 0.155 0.000 2.337 215 A HA 0.373 4.693 4.320 -0.000 0.000 0.331 215 A C -0.582 176.533 177.584 -0.781 0.000 1.137 215 A CA -0.677 51.330 52.037 -0.050 0.000 0.807 215 A CB 1.192 20.138 19.000 -0.090 0.000 1.250 215 A HN 0.745 nan 8.150 nan 0.000 0.468 216 E N 0.138 119.604 120.200 -1.223 0.000 2.360 216 E HA 0.322 4.672 4.350 -0.000 0.000 0.269 216 E C -1.814 174.463 176.600 -0.540 0.000 1.022 216 E CA 0.215 55.690 56.400 -1.542 0.000 0.887 216 E CB 0.464 29.304 29.700 -1.434 0.000 0.990 216 E HN 0.534 nan 8.360 nan 0.000 0.426 217 Y N 3.959 123.955 120.300 -0.507 0.000 2.348 217 Y HA 0.257 4.807 4.550 -0.000 0.000 0.321 217 Y C -1.526 174.329 175.900 -0.074 0.000 1.163 217 Y CA -0.488 57.431 58.100 -0.302 0.000 1.070 217 Y CB 0.855 39.181 38.460 -0.223 0.000 1.250 217 Y HN 0.768 nan 8.280 nan 0.000 0.425 218 H N 2.238 121.099 119.070 -0.347 0.000 2.950 218 H HA 0.374 4.930 4.556 -0.000 0.000 0.307 218 H C -0.029 175.077 175.328 -0.371 0.000 1.403 218 H CA -0.993 54.879 56.048 -0.292 0.000 1.145 218 H CB 0.597 30.274 29.762 -0.142 0.000 1.844 218 H HN 0.493 nan 8.280 nan 0.000 0.515 219 M N -0.255 119.064 119.600 -0.469 0.000 2.331 219 M HA -0.075 4.405 4.480 -0.000 0.000 0.260 219 M C 0.157 176.046 176.300 -0.685 0.000 1.072 219 M CA 2.078 56.769 55.300 -1.015 0.000 1.065 219 M CB -0.405 31.337 32.600 -1.430 0.000 1.392 219 M HN 0.478 nan 8.290 nan 0.000 0.427 220 F N -1.225 118.786 119.950 0.101 0.000 2.647 220 F HA 0.267 4.794 4.527 -0.000 0.000 0.300 220 F C 0.514 176.264 175.800 -0.082 0.000 1.106 220 F CA -0.582 57.462 58.000 0.075 0.000 1.313 220 F CB 0.484 39.594 39.000 0.185 0.000 1.007 220 F HN 0.013 nan 8.300 nan 0.000 0.536 221 Q N 0.847 120.470 119.800 -0.294 0.000 3.345 221 Q HA 0.301 4.641 4.340 -0.000 0.000 0.204 221 Q C -0.120 175.775 176.000 -0.175 0.000 0.847 221 Q CA -0.054 55.548 55.803 -0.336 0.000 0.780 221 Q CB 0.535 28.822 28.738 -0.752 0.000 1.426 221 Q HN 0.378 nan 8.270 nan 0.000 0.460 222 R N 0.906 121.411 120.500 0.009 0.000 2.435 222 R HA 0.207 4.547 4.340 -0.000 0.000 0.221 222 R C 1.233 177.613 176.300 0.134 0.000 0.885 222 R CA -0.340 55.879 56.100 0.197 0.000 1.018 222 R CB 0.442 30.874 30.300 0.221 0.000 1.259 222 R HN 0.334 nan 8.270 nan 0.000 0.597 223 E N 2.606 122.838 120.200 0.053 0.000 2.045 223 E HA -0.285 4.065 4.350 -0.000 0.000 0.212 223 E C 1.614 178.219 176.600 0.009 0.000 1.039 223 E CA 1.746 58.162 56.400 0.027 0.000 0.860 223 E CB 0.049 29.761 29.700 0.019 0.000 0.776 223 E HN 0.162 nan 8.360 nan 0.000 0.467 224 K N 0.014 120.411 120.400 -0.005 0.000 2.020 224 K HA -0.154 4.166 4.320 -0.000 0.000 0.212 224 K C 2.235 178.783 176.600 -0.087 0.000 1.050 224 K CA 1.839 58.108 56.287 -0.029 0.000 0.929 224 K CB -0.116 32.367 32.500 -0.027 0.000 0.714 224 K HN 0.030 nan 8.250 nan 0.000 0.443 225 V N 1.253 121.075 119.914 -0.153 0.000 2.427 225 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 225 V C 1.867 177.775 176.094 -0.311 0.000 1.051 225 V CA 1.817 63.910 62.300 -0.345 0.000 1.048 225 V CB -0.348 30.991 31.823 -0.807 0.000 0.666 225 V HN 0.369 nan 8.190 nan 0.000 0.456 226 E N -0.653 119.446 120.200 -0.168 0.000 2.250 226 E HA -0.026 4.324 4.350 -0.000 0.000 0.192 226 E C 1.956 178.522 176.600 -0.057 0.000 0.986 226 E CA 0.735 57.071 56.400 -0.107 0.000 0.849 226 E CB 0.460 30.162 29.700 0.003 0.000 0.797 226 E HN 0.488 nan 8.360 nan 0.000 0.482 227 V N 0.589 120.482 119.914 -0.034 0.000 2.735 227 V HA -0.104 4.016 4.120 -0.000 0.000 0.234 227 V C 2.012 178.104 176.094 -0.004 0.000 1.121 227 V CA 0.707 63.004 62.300 -0.004 0.000 1.160 227 V CB -0.344 31.490 31.823 0.019 0.000 0.908 227 V HN 0.076 nan 8.190 nan 0.000 0.495 228 Q N 0.374 120.169 119.800 -0.008 0.000 2.046 228 Q HA -0.050 4.290 4.340 -0.000 0.000 0.200 228 Q C 2.282 178.275 176.000 -0.012 0.000 0.975 228 Q CA 1.481 57.283 55.803 -0.000 0.000 0.836 228 Q CB -0.229 28.514 28.738 0.009 0.000 0.896 228 Q HN 0.493 nan 8.270 nan 0.000 0.428 229 L N 0.501 121.697 121.223 -0.045 0.000 2.083 229 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 229 L C -0.608 176.240 176.870 -0.036 0.000 1.083 229 L CA 0.885 55.693 54.840 -0.054 0.000 0.752 229 L CB -1.641 40.354 42.059 -0.107 0.000 0.899 229 L HN 0.153 nan 8.230 nan 0.000 0.433 230 P HA -0.194 nan 4.420 nan 0.000 0.219 230 P C 1.435 178.805 177.300 0.117 0.000 1.146 230 P CA 1.251 64.351 63.100 0.001 0.000 0.808 230 P CB 0.068 31.780 31.700 0.019 0.000 0.779 231 E N -0.149 120.105 120.200 0.089 0.000 2.047 231 E HA -0.129 4.221 4.350 -0.000 0.000 0.191 231 E C 1.891 178.512 176.600 0.035 0.000 0.987 231 E CA 0.900 57.358 56.400 0.096 0.000 0.799 231 E CB -0.489 29.242 29.700 0.050 0.000 0.752 231 E HN 0.174 nan 8.360 nan 0.000 0.449 232 L N 0.402 121.620 121.223 -0.008 0.000 2.191 232 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 232 L C 2.453 179.252 176.870 -0.119 0.000 1.103 232 L CA 0.779 55.575 54.840 -0.072 0.000 0.769 232 L CB -0.422 41.601 42.059 -0.060 0.000 0.908 232 L HN 0.215 nan 8.230 nan 0.000 0.438 233 F N 0.235 120.054 119.950 -0.218 0.000 2.113 233 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 233 F C 2.758 178.359 175.800 -0.332 0.000 1.103 233 F CA 1.660 59.472 58.000 -0.312 0.000 1.248 233 F CB -0.275 38.466 39.000 -0.431 0.000 0.999 233 F HN 0.102 nan 8.300 nan 0.000 0.475 234 H N 0.145 119.168 119.070 -0.079 0.000 2.389 234 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 234 H C 2.235 177.432 175.328 -0.218 0.000 1.081 234 H CA 1.592 57.545 56.048 -0.157 0.000 1.345 234 H CB -0.383 29.385 29.762 0.010 0.000 1.393 234 H HN 0.332 nan 8.280 nan 0.000 0.520 235 K N 1.076 121.425 120.400 -0.086 0.000 2.005 235 K HA -0.027 4.293 4.320 -0.000 0.000 0.206 235 K C 1.732 178.168 176.600 -0.274 0.000 1.044 235 K CA 1.334 57.534 56.287 -0.145 0.000 0.942 235 K CB 0.109 32.533 32.500 -0.127 0.000 0.727 235 K HN 0.308 nan 8.250 nan 0.000 0.439 236 I N -3.559 116.793 120.570 -0.363 0.000 3.936 236 I HA 0.420 4.590 4.170 -0.000 0.000 0.330 236 I C 0.549 176.437 176.117 -0.382 0.000 1.509 236 I CA 0.121 61.138 61.300 -0.472 0.000 1.126 236 I CB 0.833 38.353 38.000 -0.799 0.000 1.115 236 I HN 0.361 nan 8.210 nan 0.000 0.424 237 G N 1.781 110.301 108.800 -0.466 0.000 2.196 237 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.268 237 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.268 237 G C 0.295 174.969 174.900 -0.376 0.000 0.975 237 G CA 0.345 45.108 45.100 -0.562 0.000 0.648 237 G HN 0.354 nan 8.290 nan 0.000 0.538 238 V N 1.283 121.043 119.914 -0.257 0.000 2.485 238 V HA 0.508 4.628 4.120 -0.000 0.000 0.287 238 V C 1.406 177.509 176.094 0.014 0.000 1.022 238 V CA 0.483 62.698 62.300 -0.143 0.000 1.067 238 V CB 0.905 32.637 31.823 -0.150 0.000 0.967 238 V HN 0.662 nan 8.190 nan 0.000 0.479 239 G N 3.375 112.191 108.800 0.028 0.000 2.502 239 G HA2 0.658 4.618 3.960 -0.000 0.000 0.305 239 G HA3 0.658 4.618 3.960 -0.000 0.000 0.305 239 G C -0.433 174.449 174.900 -0.030 0.000 1.190 239 G CA -0.240 44.901 45.100 0.068 0.000 0.933 239 G HN 1.096 nan 8.290 nan 0.000 0.503 240 A N 0.748 123.514 122.820 -0.090 0.000 2.303 240 A HA 0.688 5.008 4.320 -0.000 0.000 0.320 240 A C -0.291 177.234 177.584 -0.099 0.000 1.192 240 A CA -0.588 51.383 52.037 -0.110 0.000 0.821 240 A CB 1.097 19.979 19.000 -0.196 0.000 1.188 240 A HN 0.698 nan 8.150 nan 0.000 0.492 241 M N 4.277 123.851 119.600 -0.043 0.000 2.023 241 M HA 0.303 4.783 4.480 -0.000 0.000 0.325 241 M C 0.039 176.343 176.300 0.007 0.000 0.963 241 M CA -0.294 54.993 55.300 -0.023 0.000 0.928 241 M CB 0.807 33.416 32.600 0.014 0.000 1.429 241 M HN 0.833 nan 8.290 nan 0.000 0.404 242 T N 2.259 116.802 114.554 -0.017 0.000 2.904 242 T HA 0.548 4.898 4.350 -0.000 0.000 0.290 242 T C -0.477 174.302 174.700 0.131 0.000 1.018 242 T CA -0.628 61.464 62.100 -0.013 0.000 1.075 242 T CB 0.764 69.616 68.868 -0.027 0.000 0.986 242 T HN 0.760 nan 8.240 nan 0.000 0.523 243 W N -1.091 120.247 121.300 0.065 0.000 2.902 243 W HA 0.581 5.241 4.660 -0.000 0.000 0.346 243 W C -0.495 176.131 176.519 0.179 0.000 1.139 243 W CA -1.440 55.960 57.345 0.092 0.000 1.139 243 W CB 0.119 29.608 29.460 0.048 0.000 1.439 243 W HN 0.827 nan 8.180 nan 0.000 0.558 244 S N 1.028 117.035 115.700 0.512 0.000 3.697 244 S HA -0.162 4.308 4.470 -0.000 0.000 0.388 244 S C -1.696 173.067 174.600 0.271 0.000 0.941 244 S CA 0.616 59.072 58.200 0.428 0.000 1.247 244 S CB -1.360 62.184 63.200 0.573 0.000 0.904 244 S HN 0.438 nan 8.310 nan 0.000 0.518 245 P HA -0.052 nan 4.420 nan 0.000 0.218 245 P C 0.873 178.226 177.300 0.089 0.000 1.148 245 P CA 0.987 64.176 63.100 0.148 0.000 0.822 245 P CB 0.097 31.869 31.700 0.119 0.000 0.784 246 L N -1.895 119.369 121.223 0.069 0.000 2.848 246 L HA 0.426 4.766 4.340 -0.000 0.000 0.240 246 L C 0.551 177.393 176.870 -0.047 0.000 1.232 246 L CA -0.572 54.275 54.840 0.011 0.000 1.031 246 L CB -0.840 41.244 42.059 0.043 0.000 1.338 246 L HN -0.103 nan 8.230 nan 0.000 0.509 247 A N -1.002 121.712 122.820 -0.177 0.000 2.462 247 A HA -0.306 4.014 4.320 -0.000 0.000 0.294 247 A C 1.272 178.855 177.584 -0.001 0.000 1.461 247 A CA 0.653 52.509 52.037 -0.301 0.000 0.765 247 A CB -2.101 16.520 19.000 -0.631 0.000 1.071 247 A HN 0.793 nan 8.150 nan 0.000 0.401 248 C N -3.557 115.821 119.300 0.131 0.000 4.417 248 C HA 0.004 4.464 4.460 -0.000 0.000 0.284 248 C C 2.483 177.518 174.990 0.074 0.000 1.379 248 C CA 1.423 60.521 59.018 0.134 0.000 1.918 248 C CB -2.040 25.793 27.740 0.155 0.000 1.280 248 C HN 2.915 nan 8.230 nan 0.000 0.783 249 G N -1.088 107.768 108.800 0.093 0.000 2.278 249 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.210 249 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.210 249 G C 0.560 175.598 174.900 0.230 0.000 1.000 249 G CA 0.364 45.554 45.100 0.149 0.000 0.635 249 G HN 0.561 nan 8.290 nan 0.000 0.495 250 I N 1.204 121.870 120.570 0.161 0.000 2.151 250 I HA -0.212 3.958 4.170 -0.000 0.000 0.243 250 I C 2.621 178.826 176.117 0.147 0.000 1.080 250 I CA 1.935 63.325 61.300 0.150 0.000 1.339 250 I CB -0.331 37.659 38.000 -0.017 0.000 1.039 250 I HN 0.149 nan 8.210 nan 0.000 0.409 251 V N 0.788 120.751 119.914 0.081 0.000 3.383 251 V HA -0.145 3.975 4.120 -0.000 0.000 0.272 251 V C 2.262 178.378 176.094 0.037 0.000 1.181 251 V CA 1.522 63.854 62.300 0.054 0.000 1.171 251 V CB -1.083 30.711 31.823 -0.050 0.000 0.800 251 V HN 0.571 nan 8.190 nan 0.000 0.515 252 S N 0.109 115.842 115.700 0.056 0.000 2.527 252 S HA 0.194 4.663 4.470 -0.000 0.000 0.222 252 S C 1.870 176.478 174.600 0.014 0.000 0.985 252 S CA 0.884 59.098 58.200 0.023 0.000 0.921 252 S CB 0.262 63.467 63.200 0.008 0.000 0.772 252 S HN 1.049 nan 8.310 nan 0.000 0.529 253 G N 2.684 111.513 108.800 0.048 0.000 2.267 253 G HA2 -0.418 3.542 3.960 -0.000 0.000 0.257 253 G HA3 -0.418 3.542 3.960 -0.000 0.000 0.257 253 G C 0.819 175.715 174.900 -0.007 0.000 0.998 253 G CA 0.546 45.666 45.100 0.034 0.000 0.620 253 G HN 0.802 nan 8.290 nan 0.000 0.529 254 K N -0.245 120.105 120.400 -0.083 0.000 2.589 254 K HA 0.048 4.368 4.320 -0.000 0.000 0.195 254 K C 1.265 177.662 176.600 -0.339 0.000 1.040 254 K CA 1.399 57.549 56.287 -0.229 0.000 0.950 254 K CB -0.239 32.056 32.500 -0.342 0.000 0.781 254 K HN 0.480 nan 8.250 nan 0.000 0.486 255 Y N 0.781 121.057 120.300 -0.040 0.000 2.607 255 Y HA 0.065 4.615 4.550 -0.000 0.000 0.266 255 Y C 1.552 177.424 175.900 -0.045 0.000 1.178 255 Y CA -0.558 57.512 58.100 -0.050 0.000 1.226 255 Y CB 0.263 38.686 38.460 -0.061 0.000 1.144 255 Y HN 0.162 nan 8.280 nan 0.000 0.528 256 D N 0.238 120.673 120.400 0.058 0.000 2.087 256 D HA -0.166 4.474 4.640 -0.000 0.000 0.192 256 D C 1.590 177.900 176.300 0.016 0.000 0.993 256 D CA 1.771 55.787 54.000 0.028 0.000 0.828 256 D CB 0.197 40.998 40.800 0.002 0.000 0.968 256 D HN 0.182 nan 8.370 nan 0.000 0.448 257 S N -0.745 114.955 115.700 -0.000 0.000 2.593 257 S HA 0.437 4.907 4.470 -0.000 0.000 0.217 257 S C 0.808 175.410 174.600 0.002 0.000 0.966 257 S CA 0.342 58.539 58.200 -0.005 0.000 0.914 257 S CB 0.919 64.109 63.200 -0.018 0.000 0.776 257 S HN 0.658 nan 8.310 nan 0.000 0.523 258 G N 1.176 109.992 108.800 0.027 0.000 2.320 258 G HA2 0.078 4.038 3.960 -0.000 0.000 0.274 258 G HA3 0.078 4.038 3.960 -0.000 0.000 0.274 258 G C -1.595 173.362 174.900 0.095 0.000 1.324 258 G CA -1.094 44.033 45.100 0.045 0.000 0.957 258 G HN 0.046 nan 8.290 nan 0.000 0.481 259 I N 2.451 123.070 120.570 0.081 0.000 2.260 259 I HA 0.282 4.452 4.170 -0.000 0.000 0.297 259 I C -1.884 174.223 176.117 -0.017 0.000 1.143 259 I CA -1.967 59.402 61.300 0.115 0.000 1.271 259 I CB -0.452 37.594 38.000 0.076 0.000 1.461 259 I HN 0.107 nan 8.210 nan 0.000 0.530 260 P HA 0.142 nan 4.420 nan 0.000 0.267 260 P C -2.446 174.777 177.300 -0.129 0.000 1.200 260 P CA -0.693 62.325 63.100 -0.137 0.000 0.772 260 P CB -0.118 31.453 31.700 -0.214 0.000 0.855 261 P HA 0.083 nan 4.420 nan 0.000 0.271 261 P C -0.669 176.473 177.300 -0.262 0.000 1.218 261 P CA 0.149 63.037 63.100 -0.352 0.000 0.780 261 P CB 0.053 31.476 31.700 -0.462 0.000 0.901 262 Y N -1.279 118.991 120.300 -0.050 0.000 4.729 262 Y HA -0.262 4.288 4.550 -0.000 0.000 0.239 262 Y C 0.732 176.585 175.900 -0.079 0.000 1.043 262 Y CA 0.487 58.552 58.100 -0.058 0.000 2.045 262 Y CB -2.476 35.952 38.460 -0.053 0.000 1.599 262 Y HN 0.376 nan 8.280 nan 0.000 0.655 263 S N -0.241 115.457 115.700 -0.002 0.000 2.687 263 S HA 0.505 4.975 4.470 -0.000 0.000 0.283 263 S C 1.092 175.670 174.600 -0.038 0.000 1.170 263 S CA -0.401 57.779 58.200 -0.033 0.000 1.008 263 S CB 2.281 65.422 63.200 -0.098 0.000 1.026 263 S HN 0.381 nan 8.310 nan 0.000 0.541 264 R N 0.663 121.122 120.500 -0.068 0.000 2.091 264 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 264 R C 2.217 178.386 176.300 -0.219 0.000 1.136 264 R CA 1.645 57.596 56.100 -0.249 0.000 0.959 264 R CB -1.106 28.989 30.300 -0.342 0.000 0.856 264 R HN 0.871 nan 8.270 nan 0.000 0.437 265 A N 0.105 122.887 122.820 -0.063 0.000 2.125 265 A HA -0.153 4.167 4.320 -0.000 0.000 0.219 265 A C 2.059 179.605 177.584 -0.063 0.000 1.156 265 A CA 1.788 53.742 52.037 -0.138 0.000 0.671 265 A CB -0.467 18.413 19.000 -0.200 0.000 0.794 265 A HN 0.601 nan 8.150 nan 0.000 0.459 266 S N -0.669 115.016 115.700 -0.026 0.000 2.458 266 S HA 0.195 4.665 4.470 -0.000 0.000 0.223 266 S C 0.734 175.320 174.600 -0.023 0.000 1.019 266 S CA -0.320 57.858 58.200 -0.038 0.000 0.937 266 S CB -0.621 62.535 63.200 -0.073 0.000 0.788 266 S HN 0.391 nan 8.310 nan 0.000 0.511 267 L N 2.401 123.612 121.223 -0.019 0.000 2.506 267 L HA 0.170 4.510 4.340 -0.000 0.000 0.281 267 L C 0.912 177.885 176.870 0.172 0.000 1.228 267 L CA -0.131 54.739 54.840 0.051 0.000 0.850 267 L CB 0.185 42.219 42.059 -0.041 0.000 1.110 267 L HN 0.219 nan 8.230 nan 0.000 0.496 268 K N 2.011 122.502 120.400 0.152 0.000 2.412 268 K HA 0.134 4.454 4.320 -0.000 0.000 0.281 268 K C 0.794 177.499 176.600 0.175 0.000 1.027 268 K CA 0.925 57.289 56.287 0.128 0.000 0.989 268 K CB 0.594 33.145 32.500 0.084 0.000 0.935 268 K HN 0.848 nan 8.250 nan 0.000 0.475 269 G N 3.967 112.815 108.800 0.079 0.000 2.159 269 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.227 269 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.227 269 G C -0.097 174.655 174.900 -0.246 0.000 0.986 269 G CA 0.140 45.202 45.100 -0.064 0.000 0.651 269 G HN 0.644 nan 8.290 nan 0.000 0.523 270 Y N -0.259 120.061 120.300 0.033 0.000 2.716 270 Y HA 0.389 4.939 4.550 -0.000 0.000 0.260 270 Y C 1.865 177.530 175.900 -0.392 0.000 1.141 270 Y CA 0.216 58.218 58.100 -0.164 0.000 1.168 270 Y CB 0.687 39.007 38.460 -0.233 0.000 1.189 270 Y HN 0.229 nan 8.280 nan 0.000 0.549 271 Q N 1.246 121.004 119.800 -0.071 0.000 2.152 271 Q HA -0.202 4.138 4.340 -0.000 0.000 0.206 271 Q C 2.114 178.040 176.000 -0.124 0.000 0.985 271 Q CA 2.587 58.348 55.803 -0.071 0.000 0.863 271 Q CB -0.379 28.365 28.738 0.011 0.000 0.904 271 Q HN 0.699 nan 8.270 nan 0.000 0.422 272 W N -0.271 121.039 121.300 0.017 0.000 2.342 272 W HA -0.209 4.451 4.660 -0.000 0.000 0.297 272 W C 1.361 177.901 176.519 0.036 0.000 1.213 272 W CA 0.901 58.259 57.345 0.022 0.000 1.251 272 W CB -1.196 28.277 29.460 0.021 0.000 1.136 272 W HN 0.296 nan 8.180 nan 0.000 0.526 273 L N 1.996 122.434 121.223 -1.309 0.000 2.044 273 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 273 L C 2.906 179.446 176.870 -0.550 0.000 1.075 273 L CA 2.584 56.731 54.840 -1.155 0.000 0.747 273 L CB -1.187 40.077 42.059 -1.325 0.000 0.903 273 L HN -0.042 nan 8.230 nan 0.000 0.435 274 K N -0.538 119.605 120.400 -0.427 0.000 2.020 274 K HA -0.241 4.079 4.320 -0.000 0.000 0.212 274 K C 1.825 178.306 176.600 -0.199 0.000 1.050 274 K CA 2.100 58.227 56.287 -0.268 0.000 0.929 274 K CB -0.284 32.116 32.500 -0.166 0.000 0.714 274 K HN 0.386 nan 8.250 nan 0.000 0.443 275 D N 0.560 120.873 120.400 -0.145 0.000 2.133 275 D HA -0.173 4.467 4.640 -0.000 0.000 0.195 275 D C 1.836 178.090 176.300 -0.077 0.000 0.997 275 D CA 1.299 55.254 54.000 -0.076 0.000 0.840 275 D CB -0.011 40.779 40.800 -0.016 0.000 0.947 275 D HN 0.331 nan 8.370 nan 0.000 0.452 276 K N 0.279 120.623 120.400 -0.093 0.000 2.026 276 K HA -0.061 4.259 4.320 -0.000 0.000 0.208 276 K C 2.422 178.943 176.600 -0.131 0.000 1.048 276 K CA 0.605 56.850 56.287 -0.070 0.000 0.929 276 K CB -0.135 32.350 32.500 -0.026 0.000 0.713 276 K HN 0.171 nan 8.250 nan 0.000 0.439 277 I N 1.295 121.734 120.570 -0.219 0.000 2.208 277 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 277 I C 1.619 177.641 176.117 -0.157 0.000 1.097 277 I CA 1.264 62.410 61.300 -0.256 0.000 1.363 277 I CB -0.187 37.544 38.000 -0.448 0.000 1.051 277 I HN 0.109 nan 8.210 nan 0.000 0.413 278 L N 0.987 122.136 121.223 -0.125 0.000 2.737 278 L HA 0.122 4.462 4.340 -0.000 0.000 0.236 278 L C 0.854 177.685 176.870 -0.064 0.000 1.219 278 L CA -0.385 54.407 54.840 -0.079 0.000 1.021 278 L CB -0.630 41.391 42.059 -0.064 0.000 1.291 278 L HN 0.258 nan 8.230 nan 0.000 0.470 279 S N -2.757 112.900 115.700 -0.071 0.000 2.718 279 S HA 0.216 4.686 4.470 -0.000 0.000 0.300 279 S C 0.960 175.525 174.600 -0.058 0.000 1.117 279 S CA -0.729 57.439 58.200 -0.053 0.000 1.002 279 S CB 2.029 65.203 63.200 -0.044 0.000 1.092 279 S HN 0.269 nan 8.310 nan 0.000 0.542 280 E N 0.281 120.454 120.200 -0.046 0.000 2.070 280 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 280 E C 1.656 178.216 176.600 -0.066 0.000 1.004 280 E CA 1.699 58.071 56.400 -0.047 0.000 0.805 280 E CB -0.181 29.499 29.700 -0.034 0.000 0.744 280 E HN 0.758 nan 8.360 nan 0.000 0.451 281 E N -0.288 119.870 120.200 -0.070 0.000 2.072 281 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 281 E C 1.869 178.379 176.600 -0.149 0.000 0.985 281 E CA 1.425 57.766 56.400 -0.098 0.000 0.801 281 E CB -0.709 28.946 29.700 -0.075 0.000 0.750 281 E HN 0.352 nan 8.360 nan 0.000 0.452 282 G N 0.152 108.874 108.800 -0.130 0.000 2.440 282 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.218 282 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.218 282 G C 1.748 176.549 174.900 -0.165 0.000 1.154 282 G CA 0.998 46.001 45.100 -0.161 0.000 0.767 282 G HN 0.160 nan 8.290 nan 0.000 0.552 283 R N -0.149 120.279 120.500 -0.120 0.000 2.075 283 R HA 0.162 4.502 4.340 -0.000 0.000 0.232 283 R C 2.643 178.876 176.300 -0.112 0.000 1.126 283 R CA 0.926 56.968 56.100 -0.096 0.000 0.963 283 R CB -0.533 29.727 30.300 -0.067 0.000 0.858 283 R HN 0.293 nan 8.270 nan 0.000 0.435 284 R N 0.283 120.706 120.500 -0.128 0.000 2.117 284 R HA -0.208 4.132 4.340 -0.000 0.000 0.243 284 R C 2.085 178.272 176.300 -0.188 0.000 1.143 284 R CA 1.985 58.006 56.100 -0.131 0.000 0.968 284 R CB -0.052 30.170 30.300 -0.130 0.000 0.863 284 R HN 0.398 nan 8.270 nan 0.000 0.444 285 Q N -0.422 119.181 119.800 -0.328 0.000 1.990 285 Q HA -0.242 4.098 4.340 -0.000 0.000 0.200 285 Q C 2.163 178.038 176.000 -0.208 0.000 0.980 285 Q CA 1.489 56.961 55.803 -0.552 0.000 0.832 285 Q CB -0.213 27.920 28.738 -1.009 0.000 0.897 285 Q HN 0.212 nan 8.270 nan 0.000 0.427 286 Q N 0.843 120.557 119.800 -0.144 0.000 2.118 286 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 286 Q C 1.946 177.937 176.000 -0.016 0.000 0.998 286 Q CA 2.196 57.978 55.803 -0.036 0.000 0.872 286 Q CB -0.534 28.186 28.738 -0.029 0.000 0.925 286 Q HN 0.430 nan 8.270 nan 0.000 0.414 287 A N 0.168 122.964 122.820 -0.040 0.000 1.917 287 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 287 A C 2.019 179.600 177.584 -0.006 0.000 1.182 287 A CA 2.004 54.027 52.037 -0.024 0.000 0.633 287 A CB -0.562 18.417 19.000 -0.036 0.000 0.819 287 A HN 0.404 nan 8.150 nan 0.000 0.448 288 K N -0.633 119.769 120.400 0.004 0.000 2.211 288 K HA 0.029 4.349 4.320 -0.000 0.000 0.203 288 K C 1.801 178.437 176.600 0.060 0.000 1.050 288 K CA 0.936 57.250 56.287 0.045 0.000 0.945 288 K CB -0.308 32.255 32.500 0.106 0.000 0.732 288 K HN 0.499 nan 8.250 nan 0.000 0.451 289 L N 0.962 122.234 121.223 0.082 0.000 2.012 289 L HA -0.254 4.086 4.340 -0.000 0.000 0.210 289 L C 2.236 179.115 176.870 0.015 0.000 1.073 289 L CA 1.169 56.045 54.840 0.060 0.000 0.748 289 L CB -0.420 41.684 42.059 0.075 0.000 0.891 289 L HN 0.079 nan 8.230 nan 0.000 0.431 290 K N 0.485 120.891 120.400 0.011 0.000 2.034 290 K HA -0.238 4.082 4.320 -0.000 0.000 0.214 290 K C 1.880 178.477 176.600 -0.006 0.000 1.051 290 K CA 1.804 58.091 56.287 -0.000 0.000 0.931 290 K CB -0.609 31.889 32.500 -0.002 0.000 0.715 290 K HN 0.483 nan 8.250 nan 0.000 0.446 291 E N 0.772 120.969 120.200 -0.006 0.000 2.038 291 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 291 E C 2.318 178.905 176.600 -0.022 0.000 1.000 291 E CA 1.059 57.452 56.400 -0.012 0.000 0.803 291 E CB -0.296 29.396 29.700 -0.012 0.000 0.750 291 E HN 0.187 nan 8.360 nan 0.000 0.448 292 L N 0.977 122.180 121.223 -0.033 0.000 2.079 292 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 292 L C 2.777 179.622 176.870 -0.042 0.000 1.081 292 L CA 1.117 55.922 54.840 -0.058 0.000 0.752 292 L CB -0.441 41.559 42.059 -0.098 0.000 0.896 292 L HN 0.154 nan 8.230 nan 0.000 0.433 293 Q N 0.495 120.279 119.800 -0.028 0.000 2.173 293 Q HA -0.249 4.091 4.340 -0.000 0.000 0.208 293 Q C 2.116 178.106 176.000 -0.016 0.000 0.989 293 Q CA 2.283 58.074 55.803 -0.020 0.000 0.872 293 Q CB -0.352 28.378 28.738 -0.013 0.000 0.909 293 Q HN 0.468 nan 8.270 nan 0.000 0.420 294 A N 0.493 123.304 122.820 -0.015 0.000 1.841 294 A HA -0.196 4.124 4.320 -0.000 0.000 0.216 294 A C 2.194 179.773 177.584 -0.010 0.000 1.199 294 A CA 1.841 53.872 52.037 -0.010 0.000 0.621 294 A CB -1.015 17.980 19.000 -0.008 0.000 0.835 294 A HN 0.499 nan 8.150 nan 0.000 0.445 295 I N -0.155 120.406 120.570 -0.013 0.000 2.315 295 I HA -0.337 3.833 4.170 -0.000 0.000 0.251 295 I C 2.896 179.008 176.117 -0.008 0.000 1.125 295 I CA 1.016 62.310 61.300 -0.010 0.000 1.392 295 I CB -0.488 37.502 38.000 -0.017 0.000 1.065 295 I HN 0.415 nan 8.210 nan 0.000 0.424 296 A N 1.636 124.448 122.820 -0.014 0.000 1.845 296 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 296 A C 2.311 179.893 177.584 -0.004 0.000 1.195 296 A CA 1.933 53.964 52.037 -0.010 0.000 0.616 296 A CB -0.759 18.231 19.000 -0.015 0.000 0.832 296 A HN 0.627 nan 8.150 nan 0.000 0.443 297 E N -0.215 119.982 120.200 -0.005 0.000 2.110 297 E HA -0.262 4.088 4.350 -0.000 0.000 0.193 297 E C 2.192 178.792 176.600 -0.000 0.000 0.988 297 E CA 1.160 57.558 56.400 -0.003 0.000 0.804 297 E CB -0.502 29.196 29.700 -0.004 0.000 0.745 297 E HN 0.612 nan 8.360 nan 0.000 0.458 298 R N 1.193 121.693 120.500 -0.000 0.000 2.096 298 R HA -0.119 4.221 4.340 -0.000 0.000 0.240 298 R C 2.281 178.584 176.300 0.005 0.000 1.139 298 R CA 1.703 57.805 56.100 0.002 0.000 0.952 298 R CB -0.276 30.026 30.300 0.003 0.000 0.854 298 R HN 0.290 nan 8.270 nan 0.000 0.436 299 L N 0.077 121.304 121.223 0.006 0.000 2.599 299 L HA 0.197 4.537 4.340 -0.000 0.000 0.230 299 L C 0.864 177.739 176.870 0.007 0.000 1.141 299 L CA 0.402 55.247 54.840 0.009 0.000 0.877 299 L CB -0.035 42.032 42.059 0.013 0.000 1.009 299 L HN 0.573 nan 8.230 nan 0.000 0.447 300 G N 1.360 110.163 108.800 0.005 0.000 2.324 300 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.292 300 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.292 300 G C -0.014 174.888 174.900 0.004 0.000 1.079 300 G CA 0.123 45.225 45.100 0.004 0.000 1.026 300 G HN 0.533 nan 8.290 nan 0.000 0.506 301 C N -1.686 117.617 119.300 0.004 0.000 3.288 301 C HA 0.940 5.400 4.460 -0.000 0.000 0.318 301 C C 0.680 175.672 174.990 0.002 0.000 1.356 301 C CA -0.084 58.937 59.018 0.005 0.000 1.359 301 C CB 1.391 29.137 27.740 0.009 0.000 1.688 301 C HN 1.618 nan 8.230 nan 0.000 0.467 302 T N -0.344 114.211 114.554 0.003 0.000 2.813 302 T HA 0.327 4.677 4.350 -0.000 0.000 0.297 302 T C 0.850 175.547 174.700 -0.004 0.000 1.036 302 T CA 0.052 62.151 62.100 -0.001 0.000 1.044 302 T CB 0.611 69.478 68.868 -0.000 0.000 0.993 302 T HN 1.261 nan 8.240 nan 0.000 0.535 303 L N 2.041 123.258 121.223 -0.010 0.000 2.046 303 L HA 0.160 4.500 4.340 -0.000 0.000 0.208 303 L C -0.905 175.956 176.870 -0.016 0.000 1.077 303 L CA 1.619 56.447 54.840 -0.019 0.000 0.747 303 L CB -1.667 40.379 42.059 -0.021 0.000 0.896 303 L HN 0.549 nan 8.230 nan 0.000 0.432 304 P HA -0.223 nan 4.420 nan 0.000 0.214 304 P C 1.499 178.807 177.300 0.014 0.000 1.163 304 P CA 1.741 64.843 63.100 0.004 0.000 0.889 304 P CB -0.101 31.605 31.700 0.010 0.000 0.790 305 Q N -1.168 118.641 119.800 0.016 0.000 2.152 305 Q HA -0.196 4.144 4.340 -0.000 0.000 0.206 305 Q C 2.127 178.147 176.000 0.034 0.000 0.985 305 Q CA 1.105 56.923 55.803 0.025 0.000 0.863 305 Q CB -0.873 27.877 28.738 0.020 0.000 0.904 305 Q HN 0.183 nan 8.270 nan 0.000 0.422 306 L N 0.664 121.902 121.223 0.024 0.000 1.994 306 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 306 L C 2.242 179.155 176.870 0.071 0.000 1.071 306 L CA 2.140 57.001 54.840 0.035 0.000 0.745 306 L CB -0.879 41.178 42.059 -0.003 0.000 0.892 306 L HN 0.133 nan 8.230 nan 0.000 0.431 307 A N -0.113 122.719 122.820 0.021 0.000 1.865 307 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 307 A C 2.284 179.954 177.584 0.143 0.000 1.191 307 A CA 2.358 54.415 52.037 0.033 0.000 0.623 307 A CB -1.037 17.929 19.000 -0.057 0.000 0.826 307 A HN 0.538 nan 8.150 nan 0.000 0.444 308 I N -0.320 120.303 120.570 0.088 0.000 2.127 308 I HA -0.308 3.862 4.170 -0.000 0.000 0.241 308 I C 2.998 179.166 176.117 0.086 0.000 1.075 308 I CA 1.249 62.599 61.300 0.083 0.000 1.334 308 I CB -0.442 37.591 38.000 0.054 0.000 1.040 308 I HN 0.366 nan 8.210 nan 0.000 0.405 309 A N -0.162 122.705 122.820 0.079 0.000 1.978 309 A HA -0.279 4.041 4.320 -0.000 0.000 0.220 309 A C 2.087 179.720 177.584 0.081 0.000 1.170 309 A CA 1.530 53.603 52.037 0.060 0.000 0.636 309 A CB -1.219 17.815 19.000 0.056 0.000 0.810 309 A HN 0.695 nan 8.150 nan 0.000 0.448 310 W N 0.079 121.351 121.300 -0.046 0.000 2.363 310 W HA -0.230 4.430 4.660 -0.000 0.000 0.296 310 W C 2.180 178.683 176.519 -0.027 0.000 1.212 310 W CA 1.622 58.932 57.345 -0.059 0.000 1.260 310 W CB -0.629 28.763 29.460 -0.113 0.000 1.131 310 W HN 0.351 nan 8.180 nan 0.000 0.530 311 C N 0.058 119.368 119.300 0.016 0.000 2.422 311 C HA -0.129 4.331 4.460 -0.000 0.000 0.279 311 C C 2.589 177.548 174.990 -0.053 0.000 1.305 311 C CA 1.016 60.030 59.018 -0.008 0.000 1.757 311 C CB -1.453 26.369 27.740 0.138 0.000 1.962 311 C HN 0.292 nan 8.230 nan 0.000 0.499 312 L N 1.022 122.190 121.223 -0.090 0.000 2.567 312 L HA 0.032 4.372 4.340 -0.000 0.000 0.225 312 L C 2.673 179.448 176.870 -0.159 0.000 1.119 312 L CA 0.275 55.042 54.840 -0.121 0.000 0.871 312 L CB -0.551 41.454 42.059 -0.090 0.000 1.036 312 L HN 0.428 nan 8.230 nan 0.000 0.459 313 R N 0.426 120.805 120.500 -0.202 0.000 2.133 313 R HA -0.173 4.167 4.340 -0.000 0.000 0.247 313 R C 0.175 176.362 176.300 -0.189 0.000 1.151 313 R CA 1.370 57.354 56.100 -0.194 0.000 0.971 313 R CB -0.598 29.543 30.300 -0.265 0.000 0.866 313 R HN 0.268 nan 8.270 nan 0.000 0.447 314 N N 0.751 119.310 118.700 -0.235 0.000 2.408 314 N HA 0.073 4.813 4.740 -0.000 0.000 0.280 314 N C -0.521 174.848 175.510 -0.236 0.000 1.002 314 N CA -0.459 52.460 53.050 -0.218 0.000 0.907 314 N CB 1.720 40.064 38.487 -0.237 0.000 1.161 314 N HN 0.180 nan 8.380 nan 0.000 0.488 315 E N 0.764 120.835 120.200 -0.214 0.000 2.448 315 E HA -0.168 4.182 4.350 -0.000 0.000 0.203 315 E C 1.433 177.796 176.600 -0.394 0.000 1.046 315 E CA 0.607 56.855 56.400 -0.253 0.000 0.871 315 E CB -0.024 29.553 29.700 -0.205 0.000 0.790 315 E HN 0.773 nan 8.360 nan 0.000 0.545 316 G N 1.239 109.796 108.800 -0.404 0.000 2.422 316 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.218 316 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.218 316 G C 0.837 175.451 174.900 -0.476 0.000 1.140 316 G CA 0.097 44.881 45.100 -0.527 0.000 0.775 316 G HN 0.072 nan 8.290 nan 0.000 0.545 317 V N 1.382 121.067 119.914 -0.382 0.000 2.406 317 V HA 0.219 4.339 4.120 -0.000 0.000 0.272 317 V C 1.011 176.954 176.094 -0.251 0.000 1.043 317 V CA -0.043 62.068 62.300 -0.314 0.000 0.915 317 V CB 1.435 33.082 31.823 -0.293 0.000 0.988 317 V HN 0.224 nan 8.190 nan 0.000 0.466 318 S N 2.778 118.351 115.700 -0.211 0.000 2.388 318 S HA 0.039 4.509 4.470 -0.000 0.000 0.223 318 S C 0.773 175.281 174.600 -0.153 0.000 1.034 318 S CA 0.811 58.910 58.200 -0.168 0.000 0.963 318 S CB 0.198 63.324 63.200 -0.125 0.000 0.827 318 S HN 0.746 nan 8.310 nan 0.000 0.481 319 S N -0.221 115.399 115.700 -0.134 0.000 2.547 319 S HA 0.556 5.026 4.470 -0.000 0.000 0.270 319 S C -1.700 172.848 174.600 -0.087 0.000 1.150 319 S CA -0.636 57.485 58.200 -0.131 0.000 0.850 319 S CB 1.531 64.655 63.200 -0.127 0.000 1.118 319 S HN -0.053 nan 8.310 nan 0.000 0.461 320 V N 4.261 124.131 119.914 -0.074 0.000 2.448 320 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 320 V C -0.460 175.632 176.094 -0.004 0.000 1.025 320 V CA -0.654 61.640 62.300 -0.010 0.000 0.859 320 V CB 1.480 33.309 31.823 0.011 0.000 0.988 320 V HN 0.809 nan 8.190 nan 0.000 0.431 321 L N 5.995 127.250 121.223 0.053 0.000 2.281 321 L HA 0.453 4.793 4.340 -0.000 0.000 0.285 321 L C -0.182 176.740 176.870 0.087 0.000 1.074 321 L CA -0.065 54.806 54.840 0.052 0.000 0.817 321 L CB 0.828 42.945 42.059 0.096 0.000 1.168 321 L HN 0.422 nan 8.230 nan 0.000 0.434 322 L N 2.475 123.726 121.223 0.047 0.000 2.421 322 L HA 0.638 4.978 4.340 -0.000 0.000 0.263 322 L C 0.657 177.585 176.870 0.097 0.000 1.122 322 L CA -0.407 54.476 54.840 0.071 0.000 0.804 322 L CB 1.217 43.302 42.059 0.043 0.000 1.150 322 L HN 0.629 nan 8.230 nan 0.000 0.457 323 G N 0.556 109.420 108.800 0.108 0.000 2.495 323 G HA2 0.756 4.716 3.960 -0.000 0.000 0.318 323 G HA3 0.756 4.716 3.960 -0.000 0.000 0.318 323 G C -1.564 173.385 174.900 0.082 0.000 1.257 323 G CA -0.375 44.788 45.100 0.106 0.000 0.962 323 G HN 0.787 nan 8.290 nan 0.000 0.483 324 A N 0.935 123.808 122.820 0.089 0.000 2.532 324 A HA 0.645 4.965 4.320 -0.000 0.000 0.296 324 A C 0.456 178.087 177.584 0.078 0.000 1.058 324 A CA 0.195 52.277 52.037 0.076 0.000 0.729 324 A CB 1.158 20.211 19.000 0.088 0.000 1.285 324 A HN 1.588 nan 8.150 nan 0.000 0.396 325 S N 1.106 116.828 115.700 0.038 0.000 2.511 325 S HA 0.191 4.661 4.470 -0.000 0.000 0.214 325 S C 0.345 174.963 174.600 0.030 0.000 0.997 325 S CA 0.325 58.541 58.200 0.026 0.000 0.908 325 S CB -0.314 62.878 63.200 -0.012 0.000 0.803 325 S HN 0.717 nan 8.310 nan 0.000 0.504 326 N N -0.002 118.720 118.700 0.037 0.000 2.328 326 N HA 0.663 5.403 4.740 -0.000 0.000 0.299 326 N C 0.456 176.007 175.510 0.069 0.000 1.179 326 N CA -0.310 52.767 53.050 0.045 0.000 0.793 326 N CB 1.578 40.080 38.487 0.025 0.000 1.366 326 N HN 0.099 nan 8.380 nan 0.000 0.493 327 A N 0.535 123.418 122.820 0.105 0.000 2.014 327 A HA -0.097 4.223 4.320 -0.000 0.000 0.218 327 A C 1.604 179.230 177.584 0.071 0.000 1.163 327 A CA 1.333 53.431 52.037 0.103 0.000 0.652 327 A CB -0.299 18.863 19.000 0.269 0.000 0.808 327 A HN 0.682 nan 8.150 nan 0.000 0.449 328 E N 0.119 120.356 120.200 0.063 0.000 2.028 328 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 328 E C 2.155 178.775 176.600 0.033 0.000 0.984 328 E CA 1.413 57.839 56.400 0.043 0.000 0.800 328 E CB -0.417 29.300 29.700 0.029 0.000 0.758 328 E HN 0.705 nan 8.360 nan 0.000 0.448 329 Q N -0.148 119.670 119.800 0.030 0.000 2.152 329 Q HA -0.205 4.135 4.340 -0.000 0.000 0.206 329 Q C 2.131 178.152 176.000 0.035 0.000 0.985 329 Q CA 1.229 57.048 55.803 0.027 0.000 0.863 329 Q CB -0.226 28.526 28.738 0.025 0.000 0.904 329 Q HN 0.173 nan 8.270 nan 0.000 0.422 330 L N -0.074 121.175 121.223 0.043 0.000 2.005 330 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 330 L C 2.070 178.963 176.870 0.039 0.000 1.072 330 L CA 1.693 56.560 54.840 0.047 0.000 0.744 330 L CB -0.377 41.714 42.059 0.052 0.000 0.895 330 L HN 0.233 nan 8.230 nan 0.000 0.433 331 M N -0.612 119.008 119.600 0.034 0.000 2.213 331 M HA -0.210 4.270 4.480 -0.000 0.000 0.263 331 M C 2.178 178.494 176.300 0.027 0.000 1.062 331 M CA 1.485 56.804 55.300 0.031 0.000 1.105 331 M CB -1.298 31.322 32.600 0.032 0.000 1.385 331 M HN 0.475 nan 8.290 nan 0.000 0.417 332 E N 0.593 120.809 120.200 0.026 0.000 2.028 332 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 332 E C 1.706 178.320 176.600 0.024 0.000 0.988 332 E CA 1.310 57.723 56.400 0.021 0.000 0.799 332 E CB -0.014 29.696 29.700 0.017 0.000 0.755 332 E HN 0.628 nan 8.360 nan 0.000 0.447 333 N N 0.349 119.066 118.700 0.028 0.000 2.104 333 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 333 N C 2.054 177.584 175.510 0.033 0.000 1.024 333 N CA 1.259 54.328 53.050 0.032 0.000 0.853 333 N CB -0.171 38.338 38.487 0.037 0.000 1.008 333 N HN 0.215 nan 8.380 nan 0.000 0.424 334 I N 0.879 121.470 120.570 0.036 0.000 2.423 334 I HA -0.176 3.994 4.170 -0.000 0.000 0.254 334 I C 2.440 178.579 176.117 0.037 0.000 1.151 334 I CA 0.811 62.137 61.300 0.043 0.000 1.421 334 I CB -0.588 37.438 38.000 0.043 0.000 1.079 334 I HN 0.238 nan 8.210 nan 0.000 0.431 335 G N 0.617 109.433 108.800 0.027 0.000 2.470 335 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 335 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 335 G C 1.871 176.786 174.900 0.024 0.000 1.121 335 G CA 0.680 45.792 45.100 0.021 0.000 0.766 335 G HN 0.492 nan 8.290 nan 0.000 0.553 336 A N 1.017 123.854 122.820 0.028 0.000 1.997 336 A HA -0.116 4.204 4.320 -0.000 0.000 0.221 336 A C 2.321 179.922 177.584 0.029 0.000 1.172 336 A CA 1.367 53.421 52.037 0.030 0.000 0.645 336 A CB -0.355 18.664 19.000 0.033 0.000 0.813 336 A HN 0.435 nan 8.150 nan 0.000 0.454 337 I N -0.568 120.022 120.570 0.035 0.000 2.208 337 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 337 I C 2.500 178.632 176.117 0.024 0.000 1.097 337 I CA 1.315 62.639 61.300 0.039 0.000 1.363 337 I CB -0.389 37.656 38.000 0.075 0.000 1.051 337 I HN 0.351 nan 8.210 nan 0.000 0.413 338 Q N 0.243 120.053 119.800 0.017 0.000 2.226 338 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 338 Q C 2.382 178.390 176.000 0.012 0.000 0.975 338 Q CA 1.182 56.991 55.803 0.010 0.000 0.866 338 Q CB -0.679 28.062 28.738 0.005 0.000 0.915 338 Q HN 0.427 nan 8.270 nan 0.000 0.440 339 V N 0.834 120.758 119.914 0.017 0.000 2.809 339 V HA -0.175 3.945 4.120 -0.000 0.000 0.256 339 V C 2.189 178.297 176.094 0.022 0.000 1.080 339 V CA 0.732 63.044 62.300 0.021 0.000 1.102 339 V CB -0.604 31.236 31.823 0.028 0.000 0.705 339 V HN 0.187 nan 8.190 nan 0.000 0.475 340 L N 1.020 122.254 121.223 0.017 0.000 2.081 340 L HA -0.104 4.236 4.340 -0.000 0.000 0.212 340 L C 0.041 176.915 176.870 0.006 0.000 1.080 340 L CA 2.463 57.309 54.840 0.009 0.000 0.754 340 L CB -1.582 40.477 42.059 -0.000 0.000 0.893 340 L HN 0.306 nan 8.230 nan 0.000 0.433 341 P HA -0.128 nan 4.420 nan 0.000 0.217 341 P C 1.212 178.518 177.300 0.010 0.000 1.151 341 P CA 1.377 64.480 63.100 0.006 0.000 0.828 341 P CB -0.005 31.698 31.700 0.005 0.000 0.788 342 K N -0.409 119.999 120.400 0.014 0.000 2.362 342 K HA 0.004 4.324 4.320 -0.000 0.000 0.200 342 K C 0.625 177.240 176.600 0.026 0.000 1.046 342 K CA 0.435 56.733 56.287 0.018 0.000 0.952 342 K CB -0.511 32.000 32.500 0.019 0.000 0.753 342 K HN 0.198 nan 8.250 nan 0.000 0.466 343 L N 3.415 124.656 121.223 0.030 0.000 2.388 343 L HA 0.003 4.343 4.340 -0.000 0.000 0.252 343 L C 0.465 177.357 176.870 0.036 0.000 1.357 343 L CA -0.584 54.282 54.840 0.043 0.000 1.214 343 L CB -0.957 41.130 42.059 0.048 0.000 1.392 343 L HN 0.149 nan 8.230 nan 0.000 0.432 344 S N -0.730 114.992 115.700 0.036 0.000 2.589 344 S HA 0.032 4.502 4.470 -0.000 0.000 0.265 344 S C 1.469 176.096 174.600 0.044 0.000 1.342 344 S CA -0.215 58.004 58.200 0.031 0.000 1.005 344 S CB 1.300 64.516 63.200 0.026 0.000 0.909 344 S HN 0.593 nan 8.310 nan 0.000 0.555 345 S N 0.916 116.638 115.700 0.037 0.000 2.399 345 S HA -0.182 4.288 4.470 -0.000 0.000 0.231 345 S C 2.036 176.684 174.600 0.079 0.000 1.022 345 S CA 1.174 59.406 58.200 0.053 0.000 0.983 345 S CB -1.345 61.876 63.200 0.036 0.000 0.803 345 S HN 1.080 nan 8.310 nan 0.000 0.480 346 S N 2.812 118.547 115.700 0.057 0.000 2.345 346 S HA -0.026 4.444 4.470 -0.000 0.000 0.220 346 S C 1.933 176.593 174.600 0.100 0.000 1.031 346 S CA 0.953 59.191 58.200 0.064 0.000 0.996 346 S CB -0.865 62.352 63.200 0.028 0.000 0.882 346 S HN 0.402 nan 8.310 nan 0.000 0.445 347 I N 2.066 122.682 120.570 0.076 0.000 2.236 347 I HA -0.137 4.033 4.170 -0.000 0.000 0.249 347 I C 2.554 178.733 176.117 0.103 0.000 1.102 347 I CA 1.059 62.405 61.300 0.076 0.000 1.365 347 I CB -1.434 36.605 38.000 0.064 0.000 1.051 347 I HN 0.254 nan 8.210 nan 0.000 0.420 348 V N 0.330 120.321 119.914 0.130 0.000 2.270 348 V HA -0.275 3.845 4.120 -0.000 0.000 0.245 348 V C 2.619 178.803 176.094 0.150 0.000 1.043 348 V CA 1.939 64.340 62.300 0.169 0.000 1.014 348 V CB -1.005 30.911 31.823 0.155 0.000 0.645 348 V HN 0.474 nan 8.190 nan 0.000 0.447 349 H N 0.363 119.471 119.070 0.062 0.000 2.387 349 H HA -0.204 4.352 4.556 -0.000 0.000 0.299 349 H C 2.361 177.708 175.328 0.031 0.000 1.099 349 H CA 2.203 58.280 56.048 0.047 0.000 1.315 349 H CB 0.133 29.917 29.762 0.035 0.000 1.380 349 H HN 0.599 nan 8.280 nan 0.000 0.513 350 E N 0.219 120.515 120.200 0.160 0.000 2.058 350 E HA -0.137 4.213 4.350 -0.000 0.000 0.194 350 E C 2.585 179.175 176.600 -0.016 0.000 0.997 350 E CA 1.344 57.797 56.400 0.087 0.000 0.801 350 E CB -0.018 29.727 29.700 0.076 0.000 0.746 350 E HN 0.511 nan 8.360 nan 0.000 0.450 351 I N 1.303 121.856 120.570 -0.028 0.000 2.226 351 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 351 I C 2.134 178.167 176.117 -0.140 0.000 1.100 351 I CA 1.016 62.250 61.300 -0.110 0.000 1.374 351 I CB -0.326 37.586 38.000 -0.146 0.000 1.057 351 I HN 0.134 nan 8.210 nan 0.000 0.413 352 D N 0.725 121.061 120.400 -0.106 0.000 2.133 352 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 352 D C 2.364 178.568 176.300 -0.160 0.000 0.997 352 D CA 1.571 55.492 54.000 -0.132 0.000 0.840 352 D CB -0.035 40.667 40.800 -0.164 0.000 0.947 352 D HN 0.247 nan 8.370 nan 0.000 0.452 353 S N 0.783 116.371 115.700 -0.188 0.000 2.354 353 S HA -0.200 4.270 4.470 -0.000 0.000 0.219 353 S C 2.144 176.701 174.600 -0.072 0.000 1.035 353 S CA 1.260 59.385 58.200 -0.126 0.000 1.037 353 S CB -0.414 62.740 63.200 -0.077 0.000 0.956 353 S HN 0.400 nan 8.310 nan 0.000 0.428 354 I N 1.277 121.808 120.570 -0.064 0.000 2.264 354 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 354 I C 1.809 177.902 176.117 -0.041 0.000 1.111 354 I CA 1.570 62.843 61.300 -0.046 0.000 1.382 354 I CB -0.404 37.567 38.000 -0.048 0.000 1.060 354 I HN 0.221 nan 8.210 nan 0.000 0.418 355 L N 0.975 122.154 121.223 -0.075 0.000 2.095 355 L HA 0.170 4.510 4.340 -0.000 0.000 0.204 355 L C 2.045 178.901 176.870 -0.024 0.000 1.080 355 L CA 0.881 55.693 54.840 -0.046 0.000 0.759 355 L CB -1.163 40.805 42.059 -0.151 0.000 0.914 355 L HN 0.553 nan 8.230 nan 0.000 0.439 356 G N 1.280 110.047 108.800 -0.055 0.000 2.203 356 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.263 356 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.263 356 G C 0.282 175.150 174.900 -0.054 0.000 1.012 356 G CA 0.746 45.816 45.100 -0.049 0.000 0.749 356 G HN 0.614 nan 8.290 nan 0.000 0.512 357 N N -0.418 118.246 118.700 -0.061 0.000 2.365 357 N HA 0.114 4.854 4.740 -0.000 0.000 0.257 357 N C 0.206 175.660 175.510 -0.094 0.000 1.287 357 N CA -0.076 52.937 53.050 -0.062 0.000 0.882 357 N CB 0.348 38.835 38.487 0.001 0.000 1.250 357 N HN 0.523 nan 8.380 nan 0.000 0.507 358 K N 2.632 122.953 120.400 -0.132 0.000 2.402 358 K HA 0.169 4.489 4.320 -0.000 0.000 0.285 358 K C -1.999 174.436 176.600 -0.274 0.000 1.054 358 K CA -1.083 55.127 56.287 -0.129 0.000 1.001 358 K CB 0.512 32.947 32.500 -0.110 0.000 0.946 358 K HN 0.112 nan 8.250 nan 0.000 0.473 359 P HA -0.039 nan 4.420 nan 0.000 0.271 359 P C -1.147 176.048 177.300 -0.175 0.000 1.216 359 P CA 0.066 63.053 63.100 -0.187 0.000 0.776 359 P CB 0.343 32.017 31.700 -0.044 0.000 0.881 360 Y N 0.603 120.921 120.300 0.029 0.000 2.365 360 Y HA 0.127 4.677 4.550 -0.000 0.000 0.340 360 Y C 1.912 177.825 175.900 0.021 0.000 1.016 360 Y CA -0.261 57.854 58.100 0.024 0.000 1.196 360 Y CB 0.951 39.424 38.460 0.021 0.000 1.167 360 Y HN 0.395 nan 8.280 nan 0.000 0.509 361 S N 0.000 115.806 115.700 0.177 0.000 2.498 361 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 361 S CA 0.000 58.261 58.200 0.102 0.000 1.107 361 S CB 0.000 63.245 63.200 0.075 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517