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 1exb_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 0.000 176.884 176.870 0.023 0.000 1.165 36 L CA 0.000 54.843 54.840 0.004 0.000 0.813 36 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 37 Q N 0.110 119.916 119.800 0.011 0.000 2.462 37 Q HA 0.294 4.640 4.340 0.010 0.000 0.247 37 Q C 0.351 176.365 176.000 0.023 0.000 1.044 37 Q CA -0.309 55.516 55.803 0.037 0.000 0.803 37 Q CB 1.017 29.766 28.738 0.019 0.000 1.190 37 Q HN 0.196 nan 8.270 nan 0.000 0.507 38 F N 2.785 122.664 119.950 -0.118 0.000 2.091 38 F HA -0.159 4.375 4.527 0.012 0.000 0.299 38 F C -0.230 175.354 175.800 -0.359 0.000 1.103 38 F CA 1.606 59.442 58.000 -0.274 0.000 1.228 38 F CB 0.257 39.021 39.000 -0.392 0.000 0.984 38 F HN 0.510 nan 8.300 nan 0.000 0.477 39 Y N 1.376 121.725 120.300 0.083 0.000 2.361 39 Y HA 0.500 5.056 4.550 0.010 0.000 0.332 39 Y C 0.117 175.991 175.900 -0.045 0.000 1.101 39 Y CA -1.117 56.971 58.100 -0.020 0.000 1.137 39 Y CB 0.883 39.382 38.460 0.065 0.000 1.207 39 Y HN -0.093 nan 8.280 nan 0.000 0.463 40 R N 0.612 121.157 120.500 0.075 0.000 2.752 40 R HA 0.431 4.777 4.340 0.010 0.000 0.271 40 R C -1.795 174.505 176.300 0.000 0.000 1.026 40 R CA -1.123 54.986 56.100 0.014 0.000 0.901 40 R CB 0.630 30.897 30.300 -0.055 0.000 1.243 40 R HN 0.594 nan 8.270 nan 0.000 0.463 41 N N 0.125 118.819 118.700 -0.010 0.000 2.508 41 N HA 0.186 4.932 4.740 0.010 0.000 0.264 41 N C -0.571 174.911 175.510 -0.046 0.000 1.216 41 N CA -0.478 52.559 53.050 -0.022 0.000 0.943 41 N CB 0.439 38.926 38.487 -0.001 0.000 1.113 41 N HN 0.442 nan 8.380 nan 0.000 0.447 42 L N 2.530 123.707 121.223 -0.076 0.000 2.363 42 L HA 0.388 4.734 4.340 0.010 0.000 0.286 42 L C 1.004 177.837 176.870 -0.062 0.000 1.106 42 L CA 0.743 55.529 54.840 -0.089 0.000 0.859 42 L CB -0.993 40.985 42.059 -0.134 0.000 1.223 42 L HN 0.799 nan 8.230 nan 0.000 0.446 43 G N 4.693 113.496 108.800 0.006 0.000 2.552 43 G HA2 -0.340 3.626 3.960 0.010 0.000 0.265 43 G HA3 -0.340 3.626 3.960 0.010 0.000 0.265 43 G C 0.604 175.623 174.900 0.199 0.000 1.234 43 G CA 0.378 45.581 45.100 0.172 0.000 0.944 43 G HN 0.629 nan 8.290 nan 0.000 0.568 44 K N 0.933 121.370 120.400 0.061 0.000 2.417 44 K HA 0.312 4.638 4.320 0.010 0.000 0.196 44 K C 1.640 178.215 176.600 -0.042 0.000 1.023 44 K CA 0.645 56.920 56.287 -0.019 0.000 1.122 44 K CB 0.265 32.663 32.500 -0.170 0.000 0.850 44 K HN 0.712 nan 8.250 nan 0.000 0.521 45 S N -0.785 114.873 115.700 -0.071 0.000 2.617 45 S HA 0.114 4.591 4.470 0.010 0.000 0.259 45 S C 1.314 175.870 174.600 -0.074 0.000 1.301 45 S CA -0.234 57.908 58.200 -0.097 0.000 0.984 45 S CB 1.194 64.236 63.200 -0.263 0.000 0.954 45 S HN 0.217 nan 8.310 nan 0.000 0.572 46 G N -0.810 107.969 108.800 -0.036 0.000 2.985 46 G HA2 0.205 4.171 3.960 0.010 0.000 0.209 46 G HA3 0.205 4.171 3.960 0.010 0.000 0.209 46 G C 0.151 175.033 174.900 -0.029 0.000 1.165 46 G CA -0.248 44.852 45.100 0.002 0.000 0.776 46 G HN 0.612 nan 8.290 nan 0.000 0.541 47 L N 2.123 123.251 121.223 -0.159 0.000 2.361 47 L HA 0.377 4.723 4.340 0.010 0.000 0.278 47 L C -0.113 176.705 176.870 -0.086 0.000 1.113 47 L CA -0.619 54.127 54.840 -0.157 0.000 0.849 47 L CB 0.377 42.183 42.059 -0.423 0.000 1.155 47 L HN -0.069 nan 8.230 nan 0.000 0.452 48 R N 5.511 125.997 120.500 -0.023 0.000 2.229 48 R HA 0.538 4.884 4.340 0.010 0.000 0.328 48 R C -0.771 175.559 176.300 0.049 0.000 1.009 48 R CA -0.476 55.629 56.100 0.008 0.000 0.864 48 R CB 1.142 31.440 30.300 -0.003 0.000 1.085 48 R HN 0.578 nan 8.270 nan 0.000 0.453 49 V N -0.939 119.011 119.914 0.059 0.000 2.960 49 V HA 0.617 4.743 4.120 0.010 0.000 0.315 49 V C 0.364 176.491 176.094 0.055 0.000 1.087 49 V CA -1.118 61.220 62.300 0.063 0.000 0.982 49 V CB 1.992 33.804 31.823 -0.018 0.000 1.039 49 V HN 0.754 nan 8.190 nan 0.000 0.437 50 S N 0.571 116.238 115.700 -0.055 0.000 2.580 50 S HA 0.138 4.614 4.470 0.010 0.000 0.274 50 S C 1.328 175.593 174.600 -0.557 0.000 1.329 50 S CA -0.041 57.844 58.200 -0.525 0.000 1.036 50 S CB 0.719 63.607 63.200 -0.521 0.000 0.919 50 S HN 1.863 nan 8.310 nan 0.000 0.515 51 C N 1.970 120.789 119.300 -0.801 0.000 2.422 51 C HA 0.244 4.711 4.460 0.010 0.000 0.286 51 C C 0.630 175.400 174.990 -0.368 0.000 1.412 51 C CA -0.412 58.309 59.018 -0.495 0.000 1.786 51 C CB -1.809 25.648 27.740 -0.471 0.000 1.835 51 C HN 0.703 nan 8.230 nan 0.000 0.533 52 L N 0.603 121.569 121.223 -0.428 0.000 2.362 52 L HA 0.750 5.097 4.340 0.010 0.000 0.271 52 L C 0.440 177.169 176.870 -0.236 0.000 1.002 52 L CA 0.120 54.815 54.840 -0.243 0.000 0.818 52 L CB 1.812 43.769 42.059 -0.170 0.000 1.298 52 L HN 0.330 nan 8.230 nan 0.000 0.420 53 G N 1.369 110.066 108.800 -0.171 0.000 2.730 53 G HA2 0.676 4.642 3.960 0.010 0.000 0.289 53 G HA3 0.676 4.642 3.960 0.010 0.000 0.289 53 G C -2.147 172.651 174.900 -0.169 0.000 1.341 53 G CA -0.522 44.440 45.100 -0.230 0.000 0.932 53 G HN 0.332 nan 8.290 nan 0.000 0.481 54 L N 0.942 122.021 121.223 -0.239 0.000 2.349 54 L HA 0.790 5.136 4.340 0.010 0.000 0.278 54 L C 0.491 177.369 176.870 0.013 0.000 0.996 54 L CA -0.319 54.492 54.840 -0.048 0.000 0.825 54 L CB 1.349 43.445 42.059 0.062 0.000 1.243 54 L HN 0.765 nan 8.230 nan 0.000 0.412 55 G N 1.555 110.386 108.800 0.051 0.000 2.511 55 G HA2 0.477 4.443 3.960 0.010 0.000 0.316 55 G HA3 0.477 4.443 3.960 0.010 0.000 0.316 55 G C 0.215 175.092 174.900 -0.038 0.000 1.210 55 G CA 0.221 45.354 45.100 0.055 0.000 0.969 55 G HN 0.740 nan 8.290 nan 0.000 0.492 56 T N -3.804 110.727 114.554 -0.038 0.000 3.091 56 T HA 0.097 4.453 4.350 0.010 0.000 0.277 56 T C 0.051 174.766 174.700 0.025 0.000 0.996 56 T CA -0.512 61.494 62.100 -0.157 0.000 0.897 56 T CB -0.116 68.531 68.868 -0.368 0.000 1.109 56 T HN 0.420 nan 8.240 nan 0.000 0.534 57 W N 2.543 123.613 121.300 -0.384 0.000 2.181 57 W HA 0.414 5.080 4.660 0.010 0.000 0.335 57 W C 0.929 177.298 176.519 -0.250 0.000 1.310 57 W CA -0.038 56.835 57.345 -0.788 0.000 1.226 57 W CB 0.214 29.171 29.460 -0.838 0.000 1.155 57 W HN 0.098 nan 8.180 nan 0.000 0.565 58 V N 2.004 121.625 119.914 -0.488 0.000 0.481 58 V HA -0.518 3.608 4.120 0.010 0.000 0.092 58 V C 1.971 177.979 176.094 -0.143 0.000 2.400 58 V CA 3.288 65.322 62.300 -0.445 0.000 3.646 58 V CB -2.322 29.034 31.823 -0.779 0.000 0.927 58 V HN 0.867 nan 8.190 nan 0.000 0.973 59 T N -1.818 112.720 114.554 -0.026 0.000 2.623 59 T HA 0.073 4.429 4.350 0.010 0.000 0.254 59 T C 0.580 175.409 174.700 0.215 0.000 1.075 59 T CA 1.153 63.316 62.100 0.105 0.000 1.177 59 T CB -0.404 68.584 68.868 0.200 0.000 0.869 59 T HN 0.279 nan 8.240 nan 0.000 0.403 60 F N 3.296 123.281 119.950 0.058 0.000 2.580 60 F HA 0.382 4.915 4.527 0.010 0.000 0.398 60 F C 1.918 177.776 175.800 0.097 0.000 1.023 60 F CA 0.538 58.594 58.000 0.093 0.000 1.188 60 F CB -0.801 38.283 39.000 0.141 0.000 1.005 60 F HN 0.697 nan 8.300 nan 0.000 0.546 61 G N 2.220 111.115 108.800 0.158 0.000 2.166 61 G HA2 -0.192 3.774 3.960 0.010 0.000 0.260 61 G HA3 -0.192 3.774 3.960 0.010 0.000 0.260 61 G C 0.771 175.739 174.900 0.113 0.000 0.986 61 G CA 0.480 45.658 45.100 0.130 0.000 0.683 61 G HN 1.260 nan 8.290 nan 0.000 0.527 62 G N -1.370 107.486 108.800 0.094 0.000 2.573 62 G HA2 0.358 4.324 3.960 0.010 0.000 0.178 62 G HA3 0.358 4.324 3.960 0.010 0.000 0.178 62 G C 0.975 175.893 174.900 0.030 0.000 1.706 62 G CA 1.188 46.331 45.100 0.072 0.000 0.760 62 G HN 0.525 nan 8.290 nan 0.000 0.778 63 Q N 0.144 119.944 119.800 -0.000 0.000 2.079 63 Q HA 0.051 4.397 4.340 0.010 0.000 0.200 63 Q C 1.325 177.313 176.000 -0.022 0.000 0.974 63 Q CA 0.964 56.750 55.803 -0.028 0.000 0.840 63 Q CB -0.308 28.381 28.738 -0.083 0.000 0.898 63 Q HN 0.608 nan 8.270 nan 0.000 0.430 64 I N -1.163 119.392 120.570 -0.024 0.000 2.924 64 I HA 0.440 4.616 4.170 0.010 0.000 0.316 64 I C 0.121 176.199 176.117 -0.065 0.000 1.014 64 I CA -0.926 60.346 61.300 -0.046 0.000 1.106 64 I CB 1.613 39.579 38.000 -0.057 0.000 1.311 64 I HN -0.069 nan 8.210 nan 0.000 0.502 65 T N -0.995 113.515 114.554 -0.073 0.000 2.899 65 T HA 0.229 4.585 4.350 0.010 0.000 0.284 65 T C 0.508 175.136 174.700 -0.120 0.000 1.004 65 T CA -0.404 61.651 62.100 -0.075 0.000 1.043 65 T CB 1.250 70.083 68.868 -0.058 0.000 1.013 65 T HN 0.642 nan 8.240 nan 0.000 0.518 66 D N 0.704 121.042 120.400 -0.103 0.000 2.182 66 D HA -0.075 4.571 4.640 0.010 0.000 0.201 66 D C 1.856 178.087 176.300 -0.115 0.000 0.986 66 D CA 1.207 55.132 54.000 -0.126 0.000 0.847 66 D CB -0.152 40.604 40.800 -0.073 0.000 0.942 66 D HN 0.686 nan 8.370 nan 0.000 0.467 67 E N -0.202 119.951 120.200 -0.079 0.000 2.077 67 E HA -0.131 4.225 4.350 0.010 0.000 0.193 67 E C 1.857 178.437 176.600 -0.034 0.000 0.989 67 E CA 0.612 56.978 56.400 -0.057 0.000 0.800 67 E CB -0.216 29.451 29.700 -0.055 0.000 0.746 67 E HN 0.193 nan 8.360 nan 0.000 0.452 68 M N 0.244 119.814 119.600 -0.049 0.000 2.132 68 M HA 0.012 4.498 4.480 0.010 0.000 0.263 68 M C 1.955 178.232 176.300 -0.039 0.000 1.065 68 M CA 1.701 56.999 55.300 -0.003 0.000 1.122 68 M CB -0.482 32.101 32.600 -0.028 0.000 1.365 68 M HN 0.080 nan 8.290 nan 0.000 0.411 69 A N -0.264 122.420 122.820 -0.227 0.000 1.883 69 A HA -0.266 4.061 4.320 0.010 0.000 0.217 69 A C 2.182 179.666 177.584 -0.168 0.000 1.186 69 A CA 2.220 53.947 52.037 -0.517 0.000 0.624 69 A CB -1.151 17.246 19.000 -1.005 0.000 0.822 69 A HN 0.703 nan 8.150 nan 0.000 0.444 70 E N -1.384 118.772 120.200 -0.074 0.000 2.085 70 E HA -0.307 4.049 4.350 0.010 0.000 0.194 70 E C 1.957 178.650 176.600 0.155 0.000 0.994 70 E CA 1.548 57.972 56.400 0.040 0.000 0.801 70 E CB -0.251 29.447 29.700 -0.004 0.000 0.743 70 E HN 0.786 nan 8.360 nan 0.000 0.453 71 H N 0.497 119.589 119.070 0.038 0.000 2.321 71 H HA -0.073 4.486 4.556 0.006 0.000 0.300 71 H C 2.077 177.486 175.328 0.136 0.000 1.087 71 H CA 1.839 57.933 56.048 0.076 0.000 1.319 71 H CB -0.323 29.461 29.762 0.037 0.000 1.379 71 H HN 0.142 nan 8.280 nan 0.000 0.501 72 L N -0.590 120.676 121.223 0.072 0.000 2.017 72 L HA -0.201 4.145 4.340 0.010 0.000 0.208 72 L C 2.810 179.814 176.870 0.223 0.000 1.073 72 L CA 1.804 56.694 54.840 0.083 0.000 0.745 72 L CB -0.448 41.720 42.059 0.182 0.000 0.894 72 L HN 0.373 nan 8.230 nan 0.000 0.432 73 M N -0.748 119.059 119.600 0.345 0.000 2.159 73 M HA -0.188 4.298 4.480 0.010 0.000 0.263 73 M C 2.185 178.749 176.300 0.441 0.000 1.063 73 M CA 1.732 57.305 55.300 0.456 0.000 1.110 73 M CB -0.088 32.779 32.600 0.445 0.000 1.374 73 M HN 0.184 nan 8.290 nan 0.000 0.411 74 T N 1.188 115.995 114.554 0.423 0.000 2.746 74 T HA -0.116 4.240 4.350 0.010 0.000 0.267 74 T C 1.577 176.462 174.700 0.309 0.000 1.039 74 T CA 1.242 63.629 62.100 0.479 0.000 1.142 74 T CB -0.209 68.886 68.868 0.378 0.000 0.866 74 T HN 0.228 nan 8.240 nan 0.000 0.444 75 L N 1.196 122.511 121.223 0.152 0.000 2.046 75 L HA 0.028 4.374 4.340 0.010 0.000 0.208 75 L C 2.793 179.740 176.870 0.129 0.000 1.077 75 L CA 1.591 56.477 54.840 0.078 0.000 0.747 75 L CB -1.247 40.770 42.059 -0.071 0.000 0.896 75 L HN 0.224 nan 8.230 nan 0.000 0.432 76 A N -1.441 121.493 122.820 0.191 0.000 1.858 76 A HA -0.306 4.020 4.320 0.010 0.000 0.216 76 A C 2.346 180.055 177.584 0.210 0.000 1.190 76 A CA 1.856 54.016 52.037 0.206 0.000 0.617 76 A CB -1.152 18.032 19.000 0.308 0.000 0.827 76 A HN 0.456 nan 8.150 nan 0.000 0.443 77 Y N 1.259 121.633 120.300 0.124 0.000 2.128 77 Y HA -0.248 4.307 4.550 0.008 0.000 0.284 77 Y C 1.861 177.734 175.900 -0.045 0.000 1.154 77 Y CA 2.267 60.332 58.100 -0.059 0.000 1.149 77 Y CB -0.166 37.934 38.460 -0.601 0.000 0.976 77 Y HN 0.382 nan 8.280 nan 0.000 0.505 78 D N -0.366 120.112 120.400 0.130 0.000 2.263 78 D HA -0.159 4.487 4.640 0.010 0.000 0.208 78 D C 0.970 177.255 176.300 -0.025 0.000 0.971 78 D CA 0.952 54.989 54.000 0.062 0.000 0.867 78 D CB -0.321 40.569 40.800 0.151 0.000 0.929 78 D HN 0.474 nan 8.370 nan 0.000 0.492 79 N N -0.238 118.455 118.700 -0.011 0.000 2.314 79 N HA 0.075 4.821 4.740 0.010 0.000 0.200 79 N C 1.222 176.678 175.510 -0.090 0.000 1.135 79 N CA 0.524 53.547 53.050 -0.045 0.000 0.835 79 N CB 1.317 39.808 38.487 0.007 0.000 0.989 79 N HN 0.226 nan 8.380 nan 0.000 0.478 80 G N 0.880 109.623 108.800 -0.095 0.000 2.194 80 G HA2 -0.250 3.716 3.960 0.010 0.000 0.236 80 G HA3 -0.250 3.716 3.960 0.010 0.000 0.236 80 G C 0.186 175.219 174.900 0.221 0.000 0.987 80 G CA -0.395 44.706 45.100 0.002 0.000 0.635 80 G HN 0.311 nan 8.290 nan 0.000 0.520 81 I N 2.225 122.869 120.570 0.124 0.000 2.533 81 I HA 0.159 4.335 4.170 0.010 0.000 0.284 81 I C 1.259 177.380 176.117 0.007 0.000 1.109 81 I CA 0.335 61.647 61.300 0.019 0.000 1.412 81 I CB 0.804 38.746 38.000 -0.097 0.000 1.396 81 I HN 0.359 nan 8.210 nan 0.000 0.543 82 N N 6.142 124.854 118.700 0.021 0.000 2.184 82 N HA 0.053 4.800 4.740 0.010 0.000 0.206 82 N C -0.252 175.297 175.510 0.065 0.000 1.151 82 N CA -0.253 52.902 53.050 0.175 0.000 0.878 82 N CB 0.321 38.929 38.487 0.203 0.000 1.014 82 N HN 0.412 nan 8.380 nan 0.000 0.512 83 L N 0.971 122.010 121.223 -0.307 0.000 2.264 83 L HA 0.584 4.930 4.340 0.010 0.000 0.289 83 L C -1.632 174.832 176.870 -0.678 0.000 1.044 83 L CA -0.561 54.112 54.840 -0.278 0.000 0.807 83 L CB 0.201 42.157 42.059 -0.171 0.000 1.192 83 L HN -0.045 nan 8.230 nan 0.000 0.425 84 F N 3.248 123.249 119.950 0.086 0.000 2.539 84 F HA 0.414 4.946 4.527 0.008 0.000 0.318 84 F C -0.237 175.597 175.800 0.057 0.000 1.135 84 F CA -0.869 57.168 58.000 0.061 0.000 0.915 84 F CB 1.747 40.790 39.000 0.072 0.000 1.176 84 F HN 0.452 nan 8.300 nan 0.000 0.440 85 D N 1.213 121.700 120.400 0.146 0.000 2.248 85 D HA 0.672 5.318 4.640 0.010 0.000 0.246 85 D C -0.491 175.889 176.300 0.134 0.000 1.027 85 D CA 0.062 54.131 54.000 0.115 0.000 0.853 85 D CB 1.908 42.738 40.800 0.050 0.000 1.243 85 D HN 0.594 nan 8.370 nan 0.000 0.462 86 T N 0.932 115.560 114.554 0.123 0.000 2.645 86 T HA 0.816 5.172 4.350 0.010 0.000 0.300 86 T C -1.933 172.674 174.700 -0.156 0.000 1.210 86 T CA -0.089 62.099 62.100 0.147 0.000 1.034 86 T CB 0.846 69.793 68.868 0.132 0.000 1.537 86 T HN 0.660 nan 8.240 nan 0.000 0.492 87 A N 0.238 122.818 122.820 -0.399 0.000 2.605 87 A HA 0.591 4.917 4.320 0.010 0.000 0.294 87 A C 0.606 178.038 177.584 -0.253 0.000 1.062 87 A CA 0.288 52.015 52.037 -0.517 0.000 0.682 87 A CB 0.872 19.202 19.000 -1.118 0.000 1.278 87 A HN 0.960 nan 8.150 nan 0.000 0.410 88 E N 0.903 121.056 120.200 -0.078 0.000 2.160 88 E HA -0.167 4.190 4.350 0.010 0.000 0.195 88 E C 1.253 177.914 176.600 0.102 0.000 0.991 88 E CA 1.717 58.144 56.400 0.045 0.000 0.810 88 E CB -0.161 29.595 29.700 0.092 0.000 0.742 88 E HN 0.538 nan 8.360 nan 0.000 0.466 89 V N 0.557 120.534 119.914 0.105 0.000 2.871 89 V HA -0.091 4.035 4.120 0.010 0.000 0.256 89 V C 0.075 176.355 176.094 0.310 0.000 1.082 89 V CA 0.448 62.880 62.300 0.220 0.000 1.105 89 V CB -0.558 31.457 31.823 0.319 0.000 0.713 89 V HN 0.195 nan 8.190 nan 0.000 0.473 90 Y N 0.836 121.261 120.300 0.208 0.000 2.745 90 Y HA 0.371 4.927 4.550 0.010 0.000 0.335 90 Y C 1.189 177.217 175.900 0.213 0.000 1.212 90 Y CA -0.350 57.900 58.100 0.250 0.000 1.535 90 Y CB -0.958 37.662 38.460 0.266 0.000 1.220 90 Y HN 0.380 nan 8.280 nan 0.000 0.531 91 A N 3.144 126.181 122.820 0.361 0.000 2.783 91 A HA -0.019 4.307 4.320 0.010 0.000 0.292 91 A C 1.303 179.008 177.584 0.202 0.000 1.495 91 A CA 1.018 53.202 52.037 0.244 0.000 0.787 91 A CB -1.974 17.164 19.000 0.230 0.000 1.017 91 A HN 2.195 nan 8.150 nan 0.000 0.516 92 A N -2.066 120.875 122.820 0.200 0.000 2.704 92 A HA 0.327 4.653 4.320 0.010 0.000 0.299 92 A C 1.702 179.375 177.584 0.148 0.000 1.507 92 A CA 1.679 53.811 52.037 0.158 0.000 0.776 92 A CB -1.901 17.172 19.000 0.122 0.000 1.027 92 A HN 3.137 nan 8.150 nan 0.000 0.475 93 G N -1.227 107.674 108.800 0.169 0.000 2.258 93 G HA2 -0.368 3.598 3.960 0.010 0.000 0.233 93 G HA3 -0.368 3.598 3.960 0.010 0.000 0.233 93 G C 0.964 175.954 174.900 0.151 0.000 1.006 93 G CA 1.227 46.413 45.100 0.145 0.000 0.620 93 G HN 1.394 nan 8.290 nan 0.000 0.511 94 K N 1.055 121.552 120.400 0.161 0.000 2.147 94 K HA 0.237 4.563 4.320 0.010 0.000 0.205 94 K C 2.827 179.549 176.600 0.203 0.000 1.049 94 K CA 1.846 58.227 56.287 0.156 0.000 0.936 94 K CB -0.381 32.203 32.500 0.140 0.000 0.722 94 K HN 0.696 nan 8.250 nan 0.000 0.446 95 A N 1.329 124.307 122.820 0.264 0.000 1.908 95 A HA -0.210 4.117 4.320 0.010 0.000 0.218 95 A C 1.835 179.594 177.584 0.293 0.000 1.181 95 A CA 1.767 54.010 52.037 0.345 0.000 0.627 95 A CB -0.447 18.802 19.000 0.416 0.000 0.818 95 A HN 0.475 nan 8.150 nan 0.000 0.445 96 E N -0.543 119.785 120.200 0.214 0.000 2.106 96 E HA -0.102 4.254 4.350 0.010 0.000 0.192 96 E C 1.987 178.673 176.600 0.143 0.000 0.984 96 E CA 1.152 57.647 56.400 0.159 0.000 0.806 96 E CB -0.203 29.566 29.700 0.116 0.000 0.750 96 E HN 0.404 nan 8.360 nan 0.000 0.458 97 V N 0.735 120.730 119.914 0.135 0.000 2.295 97 V HA -0.238 3.888 4.120 0.010 0.000 0.246 97 V C 2.290 178.452 176.094 0.113 0.000 1.049 97 V CA 1.369 63.731 62.300 0.104 0.000 1.024 97 V CB -0.340 31.536 31.823 0.089 0.000 0.648 97 V HN 0.146 nan 8.190 nan 0.000 0.447 98 V N -0.324 119.686 119.914 0.161 0.000 2.358 98 V HA -0.213 3.914 4.120 0.010 0.000 0.246 98 V C 2.351 178.578 176.094 0.222 0.000 1.047 98 V CA 1.882 64.278 62.300 0.161 0.000 1.035 98 V CB -0.606 31.317 31.823 0.168 0.000 0.658 98 V HN 0.505 nan 8.190 nan 0.000 0.452 99 L N 1.666 123.083 121.223 0.324 0.000 2.017 99 L HA -0.031 4.315 4.340 0.010 0.000 0.208 99 L C 2.371 179.322 176.870 0.136 0.000 1.073 99 L CA 2.515 57.528 54.840 0.288 0.000 0.745 99 L CB -1.443 40.737 42.059 0.200 0.000 0.894 99 L HN 0.267 nan 8.230 nan 0.000 0.432 100 G N -0.715 108.144 108.800 0.098 0.000 2.442 100 G HA2 -0.307 3.659 3.960 0.010 0.000 0.219 100 G HA3 -0.307 3.659 3.960 0.010 0.000 0.219 100 G C 1.436 176.342 174.900 0.009 0.000 1.141 100 G CA 0.855 45.980 45.100 0.043 0.000 0.763 100 G HN 0.481 nan 8.290 nan 0.000 0.554 101 N N 0.721 119.432 118.700 0.018 0.000 2.142 101 N HA -0.040 4.707 4.740 0.010 0.000 0.186 101 N C 2.252 177.723 175.510 -0.066 0.000 1.023 101 N CA 0.825 53.862 53.050 -0.021 0.000 0.852 101 N CB -0.251 38.231 38.487 -0.009 0.000 0.998 101 N HN 0.368 nan 8.380 nan 0.000 0.424 102 I N 1.090 121.632 120.570 -0.047 0.000 2.179 102 I HA -0.218 3.958 4.170 0.010 0.000 0.242 102 I C 2.084 178.038 176.117 -0.272 0.000 1.088 102 I CA 0.906 62.131 61.300 -0.125 0.000 1.357 102 I CB -0.267 37.726 38.000 -0.011 0.000 1.051 102 I HN 0.020 nan 8.210 nan 0.000 0.409 103 I N 0.789 121.267 120.570 -0.154 0.000 2.163 103 I HA -0.338 3.838 4.170 0.010 0.000 0.243 103 I C 2.643 178.620 176.117 -0.234 0.000 1.085 103 I CA 1.632 62.834 61.300 -0.163 0.000 1.347 103 I CB -0.375 37.620 38.000 -0.007 0.000 1.044 103 I HN 0.197 nan 8.210 nan 0.000 0.408 104 K N 1.222 121.528 120.400 -0.157 0.000 2.097 104 K HA -0.209 4.117 4.320 0.010 0.000 0.205 104 K C 2.216 178.702 176.600 -0.190 0.000 1.050 104 K CA 1.276 57.478 56.287 -0.141 0.000 0.938 104 K CB 0.015 32.463 32.500 -0.086 0.000 0.718 104 K HN 0.097 nan 8.250 nan 0.000 0.442 105 K N 0.408 120.676 120.400 -0.220 0.000 2.057 105 K HA -0.117 4.209 4.320 0.010 0.000 0.206 105 K C 1.586 177.986 176.600 -0.333 0.000 1.050 105 K CA 1.227 57.377 56.287 -0.227 0.000 0.935 105 K CB 0.170 32.552 32.500 -0.196 0.000 0.715 105 K HN -0.053 nan 8.250 nan 0.000 0.439 106 K N -0.554 119.503 120.400 -0.571 0.000 2.288 106 K HA 0.001 4.327 4.320 0.010 0.000 0.201 106 K C 1.214 177.394 176.600 -0.700 0.000 1.048 106 K CA 1.058 56.830 56.287 -0.859 0.000 0.956 106 K CB -0.135 31.217 32.500 -1.913 0.000 0.746 106 K HN 0.508 nan 8.250 nan 0.000 0.461 107 G N 1.390 109.896 108.800 -0.491 0.000 2.160 107 G HA2 -0.187 3.779 3.960 0.010 0.000 0.251 107 G HA3 -0.187 3.779 3.960 0.010 0.000 0.251 107 G C -0.199 174.626 174.900 -0.124 0.000 1.008 107 G CA 0.004 44.957 45.100 -0.245 0.000 0.724 107 G HN 0.113 nan 8.290 nan 0.000 0.514 108 W N 0.633 121.844 121.300 -0.147 0.000 2.170 108 W HA 0.354 5.017 4.660 0.006 0.000 0.342 108 W C 1.169 177.656 176.519 -0.054 0.000 1.294 108 W CA -0.634 56.613 57.345 -0.163 0.000 1.246 108 W CB 0.227 29.436 29.460 -0.419 0.000 1.156 108 W HN 0.164 nan 8.180 nan 0.000 0.572 109 R N 2.025 122.680 120.500 0.258 0.000 2.449 109 R HA -0.017 4.329 4.340 0.010 0.000 0.296 109 R C 1.516 177.923 176.300 0.178 0.000 1.047 109 R CA -0.370 55.837 56.100 0.178 0.000 1.018 109 R CB 0.457 30.857 30.300 0.166 0.000 0.962 109 R HN 0.247 nan 8.270 nan 0.000 0.428 110 R N 2.266 122.844 120.500 0.131 0.000 2.117 110 R HA -0.154 4.192 4.340 0.010 0.000 0.243 110 R C 1.666 178.066 176.300 0.168 0.000 1.143 110 R CA 2.324 58.495 56.100 0.119 0.000 0.968 110 R CB -0.381 29.952 30.300 0.055 0.000 0.863 110 R HN 0.732 nan 8.270 nan 0.000 0.444 111 S N -1.019 114.782 115.700 0.167 0.000 2.547 111 S HA -0.082 4.394 4.470 0.010 0.000 0.235 111 S C 1.474 176.167 174.600 0.156 0.000 0.980 111 S CA 0.759 59.058 58.200 0.166 0.000 0.941 111 S CB -0.286 62.993 63.200 0.131 0.000 0.763 111 S HN 0.440 nan 8.310 nan 0.000 0.532 112 S N 0.132 115.942 115.700 0.183 0.000 2.540 112 S HA 0.445 4.921 4.470 0.010 0.000 0.218 112 S C 0.145 174.895 174.600 0.249 0.000 0.977 112 S CA -0.722 57.593 58.200 0.192 0.000 0.918 112 S CB -0.337 63.011 63.200 0.246 0.000 0.806 112 S HN 0.441 nan 8.310 nan 0.000 0.496 113 L N 1.522 122.897 121.223 0.253 0.000 2.346 113 L HA 0.652 4.998 4.340 0.010 0.000 0.274 113 L C -1.048 175.987 176.870 0.274 0.000 1.007 113 L CA -1.013 54.007 54.840 0.300 0.000 0.818 113 L CB 2.280 44.494 42.059 0.258 0.000 1.284 113 L HN -0.078 nan 8.230 nan 0.000 0.424 114 V N 4.436 124.533 119.914 0.305 0.000 2.284 114 V HA 0.354 4.480 4.120 0.010 0.000 0.274 114 V C -0.078 176.191 176.094 0.293 0.000 1.023 114 V CA -0.380 62.072 62.300 0.254 0.000 0.808 114 V CB 1.189 33.121 31.823 0.181 0.000 1.035 114 V HN 0.403 nan 8.190 nan 0.000 0.445 115 I N 4.579 125.313 120.570 0.274 0.000 2.353 115 I HA 0.523 4.699 4.170 0.010 0.000 0.293 115 I C 0.568 176.830 176.117 0.242 0.000 0.992 115 I CA 0.072 61.529 61.300 0.261 0.000 1.268 115 I CB 1.701 39.816 38.000 0.193 0.000 1.387 115 I HN 0.662 nan 8.210 nan 0.000 0.478 116 T N 1.513 116.213 114.554 0.244 0.000 2.876 116 T HA 0.683 5.039 4.350 0.010 0.000 0.289 116 T C -0.347 174.485 174.700 0.220 0.000 1.014 116 T CA -0.681 61.590 62.100 0.284 0.000 0.986 116 T CB 2.444 71.551 68.868 0.400 0.000 1.021 116 T HN 0.604 nan 8.240 nan 0.000 0.458 117 T N 1.077 115.771 114.554 0.233 0.000 2.896 117 T HA 0.669 5.025 4.350 0.010 0.000 0.297 117 T C -1.542 173.255 174.700 0.162 0.000 1.108 117 T CA -0.789 61.388 62.100 0.129 0.000 1.004 117 T CB 1.484 70.403 68.868 0.084 0.000 1.159 117 T HN 0.718 nan 8.240 nan 0.000 0.499 118 K N 2.515 122.935 120.400 0.034 0.000 2.259 118 K HA 0.712 5.038 4.320 0.010 0.000 0.252 118 K C -0.839 175.784 176.600 0.040 0.000 0.936 118 K CA -0.696 55.628 56.287 0.061 0.000 0.810 118 K CB 1.349 33.821 32.500 -0.046 0.000 1.143 118 K HN 0.355 nan 8.250 nan 0.000 0.427 119 I N 3.546 124.165 120.570 0.083 0.000 2.474 119 I HA 0.425 4.601 4.170 0.010 0.000 0.294 119 I C -0.227 175.970 176.117 0.133 0.000 1.005 119 I CA -0.231 61.105 61.300 0.061 0.000 1.113 119 I CB 1.239 39.212 38.000 -0.045 0.000 1.289 119 I HN 0.801 nan 8.210 nan 0.000 0.436 120 F N 4.580 124.509 119.950 -0.036 0.000 1.682 120 F HA 0.090 4.623 4.527 0.010 0.000 0.282 120 F C -1.065 174.569 175.800 -0.276 0.000 1.222 120 F CA -0.077 57.756 58.000 -0.278 0.000 1.284 120 F CB 0.263 38.751 39.000 -0.852 0.000 1.948 120 F HN 0.268 nan 8.300 nan 0.000 0.167 121 W N 2.634 124.117 121.300 0.304 0.000 2.288 121 W HA 0.610 5.276 4.660 0.010 0.000 0.325 121 W C 0.703 177.284 176.519 0.104 0.000 1.019 121 W CA -0.302 57.132 57.345 0.148 0.000 1.403 121 W CB 0.753 30.322 29.460 0.181 0.000 1.226 121 W HN 0.385 nan 8.180 nan 0.000 0.391 122 G N 1.240 110.147 108.800 0.179 0.000 3.969 122 G HA2 0.459 4.425 3.960 0.010 0.000 0.291 122 G HA3 0.459 4.425 3.960 0.010 0.000 0.291 122 G C 0.177 175.140 174.900 0.104 0.000 1.016 122 G CA 0.131 45.347 45.100 0.193 0.000 0.819 122 G HN 0.647 nan 8.290 nan 0.000 0.493 123 G N -1.027 107.818 108.800 0.076 0.000 2.336 123 G HA2 0.272 4.238 3.960 0.010 0.000 0.300 123 G HA3 0.272 4.238 3.960 0.010 0.000 0.300 123 G C 0.012 174.932 174.900 0.034 0.000 1.375 123 G CA -0.048 45.082 45.100 0.049 0.000 0.885 123 G HN 0.142 nan 8.290 nan 0.000 0.599 124 K N -0.518 119.899 120.400 0.027 0.000 2.314 124 K HA 0.600 4.926 4.320 0.010 0.000 0.198 124 K C 1.520 178.123 176.600 0.005 0.000 1.045 124 K CA 0.972 57.272 56.287 0.022 0.000 0.988 124 K CB 0.221 32.735 32.500 0.023 0.000 0.783 124 K HN 1.483 nan 8.250 nan 0.000 0.484 125 A N 1.431 124.246 122.820 -0.008 0.000 2.466 125 A HA 0.173 4.499 4.320 0.010 0.000 0.238 125 A C 1.504 179.063 177.584 -0.041 0.000 1.074 125 A CA 0.076 52.101 52.037 -0.019 0.000 0.774 125 A CB 0.226 19.215 19.000 -0.019 0.000 1.015 125 A HN 0.325 nan 8.150 nan 0.000 0.498 126 E N 0.651 120.830 120.200 -0.035 0.000 2.097 126 E HA -0.181 4.175 4.350 0.010 0.000 0.196 126 E C 1.714 178.263 176.600 -0.084 0.000 1.000 126 E CA 2.501 58.873 56.400 -0.046 0.000 0.804 126 E CB -0.318 29.363 29.700 -0.032 0.000 0.740 126 E HN 0.787 nan 8.360 nan 0.000 0.454 127 T N -2.323 112.183 114.554 -0.081 0.000 3.219 127 T HA 0.143 4.499 4.350 0.010 0.000 0.249 127 T C 0.686 175.286 174.700 -0.168 0.000 1.099 127 T CA 0.123 62.162 62.100 -0.103 0.000 0.988 127 T CB -0.060 68.775 68.868 -0.055 0.000 0.999 127 T HN 0.155 nan 8.240 nan 0.000 0.550 128 E N 1.197 121.263 120.200 -0.222 0.000 2.451 128 E HA 0.184 4.540 4.350 0.010 0.000 0.194 128 E C 0.342 176.468 176.600 -0.790 0.000 1.027 128 E CA -0.370 55.812 56.400 -0.362 0.000 0.914 128 E CB 0.305 29.923 29.700 -0.137 0.000 1.054 128 E HN 0.674 nan 8.360 nan 0.000 0.461 129 R N -1.145 118.918 120.500 -0.727 0.000 2.771 129 R HA 0.773 5.119 4.340 0.010 0.000 0.274 129 R C 0.097 175.919 176.300 -0.798 0.000 0.987 129 R CA -0.463 55.169 56.100 -0.780 0.000 0.908 129 R CB 1.431 31.516 30.300 -0.358 0.000 1.213 129 R HN 0.015 nan 8.270 nan 0.000 0.468 130 G N 0.361 108.408 108.800 -1.254 0.000 2.483 130 G HA2 -0.072 3.894 3.960 0.010 0.000 0.521 130 G HA3 -0.072 3.894 3.960 0.010 0.000 0.521 130 G C -0.635 173.968 174.900 -0.496 0.000 1.278 130 G CA -0.444 44.013 45.100 -1.072 0.000 0.965 130 G HN 0.527 nan 8.290 nan 0.000 0.504 131 L N 1.406 122.504 121.223 -0.209 0.000 3.141 131 L HA 0.356 4.702 4.340 0.010 0.000 0.267 131 L C 1.455 178.299 176.870 -0.044 0.000 1.281 131 L CA 0.248 55.066 54.840 -0.036 0.000 1.037 131 L CB 0.167 42.293 42.059 0.112 0.000 1.407 131 L HN 0.760 nan 8.230 nan 0.000 0.566 132 S N -1.027 114.636 115.700 -0.060 0.000 2.600 132 S HA 0.168 4.644 4.470 0.010 0.000 0.265 132 S C 1.214 175.777 174.600 -0.062 0.000 1.325 132 S CA -0.502 57.664 58.200 -0.057 0.000 1.002 132 S CB 1.619 64.787 63.200 -0.054 0.000 0.921 132 S HN 0.409 nan 8.310 nan 0.000 0.554 133 R N 1.095 121.549 120.500 -0.077 0.000 2.091 133 R HA -0.152 4.194 4.340 0.010 0.000 0.238 133 R C 2.308 178.564 176.300 -0.073 0.000 1.136 133 R CA 1.835 57.879 56.100 -0.094 0.000 0.959 133 R CB -0.443 29.787 30.300 -0.118 0.000 0.856 133 R HN 0.862 nan 8.270 nan 0.000 0.437 134 K N -0.718 119.651 120.400 -0.052 0.000 2.032 134 K HA -0.268 4.058 4.320 0.010 0.000 0.209 134 K C 2.083 178.686 176.600 0.005 0.000 1.048 134 K CA 2.151 58.422 56.287 -0.026 0.000 0.927 134 K CB -0.305 32.184 32.500 -0.017 0.000 0.712 134 K HN 0.290 nan 8.250 nan 0.000 0.441 135 H N 0.288 119.303 119.070 -0.092 0.000 2.436 135 H HA 0.098 4.660 4.556 0.010 0.000 0.294 135 H C 1.791 177.068 175.328 -0.084 0.000 1.048 135 H CA 1.337 57.326 56.048 -0.098 0.000 1.353 135 H CB 0.025 29.695 29.762 -0.152 0.000 1.414 135 H HN 0.204 nan 8.280 nan 0.000 0.536 136 I N -0.205 120.230 120.570 -0.224 0.000 2.226 136 I HA -0.250 3.926 4.170 0.010 0.000 0.245 136 I C 2.022 178.021 176.117 -0.197 0.000 1.100 136 I CA 1.269 62.421 61.300 -0.246 0.000 1.374 136 I CB -0.177 37.729 38.000 -0.158 0.000 1.057 136 I HN 0.272 nan 8.210 nan 0.000 0.413 137 I N 0.461 120.961 120.570 -0.116 0.000 2.193 137 I HA -0.243 3.933 4.170 0.010 0.000 0.240 137 I C 2.431 178.506 176.117 -0.069 0.000 1.084 137 I CA 1.453 62.720 61.300 -0.055 0.000 1.365 137 I CB -0.406 37.595 38.000 0.002 0.000 1.064 137 I HN 0.218 nan 8.210 nan 0.000 0.410 138 E N 0.929 121.086 120.200 -0.072 0.000 2.072 138 E HA -0.137 4.219 4.350 0.010 0.000 0.191 138 E C 2.297 178.851 176.600 -0.077 0.000 0.985 138 E CA 1.178 57.556 56.400 -0.037 0.000 0.801 138 E CB -0.338 29.377 29.700 0.026 0.000 0.750 138 E HN 0.585 nan 8.360 nan 0.000 0.452 139 G N 1.753 110.399 108.800 -0.257 0.000 2.433 139 G HA2 -0.256 3.710 3.960 0.010 0.000 0.216 139 G HA3 -0.256 3.710 3.960 0.010 0.000 0.216 139 G C 1.572 176.385 174.900 -0.145 0.000 1.186 139 G CA 0.597 45.512 45.100 -0.307 0.000 0.779 139 G HN 0.137 nan 8.290 nan 0.000 0.543 140 L N 0.880 122.016 121.223 -0.144 0.000 2.046 140 L HA 0.089 4.435 4.340 0.010 0.000 0.208 140 L C 2.652 179.506 176.870 -0.027 0.000 1.077 140 L CA 2.435 57.237 54.840 -0.063 0.000 0.747 140 L CB -0.599 41.427 42.059 -0.055 0.000 0.896 140 L HN 0.274 nan 8.230 nan 0.000 0.432 141 K N -0.671 119.711 120.400 -0.030 0.000 2.063 141 K HA -0.199 4.127 4.320 0.010 0.000 0.208 141 K C 1.936 178.538 176.600 0.003 0.000 1.048 141 K CA 1.490 57.772 56.287 -0.008 0.000 0.928 141 K CB -0.227 32.270 32.500 -0.005 0.000 0.713 141 K HN 0.455 nan 8.250 nan 0.000 0.442 142 A N 0.356 123.178 122.820 0.004 0.000 1.930 142 A HA -0.091 4.235 4.320 0.010 0.000 0.217 142 A C 2.140 179.741 177.584 0.029 0.000 1.175 142 A CA 1.829 53.879 52.037 0.022 0.000 0.627 142 A CB -0.453 18.569 19.000 0.036 0.000 0.815 142 A HN 0.353 nan 8.150 nan 0.000 0.443 143 S N -0.013 115.701 115.700 0.023 0.000 2.368 143 S HA -0.066 4.410 4.470 0.010 0.000 0.224 143 S C 1.810 176.430 174.600 0.032 0.000 1.029 143 S CA 1.346 59.566 58.200 0.034 0.000 0.988 143 S CB -0.442 62.776 63.200 0.030 0.000 0.838 143 S HN 0.512 nan 8.310 nan 0.000 0.462 144 L N 1.434 122.671 121.223 0.023 0.000 2.083 144 L HA -0.114 4.232 4.340 0.010 0.000 0.209 144 L C 2.847 179.725 176.870 0.012 0.000 1.083 144 L CA 1.178 56.028 54.840 0.016 0.000 0.752 144 L CB -0.487 41.581 42.059 0.015 0.000 0.899 144 L HN 0.290 nan 8.230 nan 0.000 0.433 145 E N 0.952 121.162 120.200 0.016 0.000 2.051 145 E HA -0.211 4.145 4.350 0.010 0.000 0.192 145 E C 2.292 178.906 176.600 0.022 0.000 0.991 145 E CA 1.394 57.804 56.400 0.016 0.000 0.799 145 E CB 0.032 29.744 29.700 0.019 0.000 0.748 145 E HN 0.407 nan 8.360 nan 0.000 0.449 146 R N -0.088 120.432 120.500 0.033 0.000 2.096 146 R HA -0.027 4.319 4.340 0.010 0.000 0.235 146 R C 2.609 178.935 176.300 0.044 0.000 1.127 146 R CA 1.006 57.133 56.100 0.044 0.000 0.968 146 R CB -0.246 30.090 30.300 0.061 0.000 0.861 146 R HN 0.220 nan 8.270 nan 0.000 0.440 147 L N 0.596 121.843 121.223 0.039 0.000 2.478 147 L HA -0.042 4.304 4.340 0.010 0.000 0.223 147 L C 0.453 177.328 176.870 0.010 0.000 1.140 147 L CA 0.462 55.323 54.840 0.034 0.000 0.842 147 L CB -0.174 41.905 42.059 0.033 0.000 0.953 147 L HN 0.274 nan 8.230 nan 0.000 0.452 148 Q N 0.193 119.995 119.800 0.002 0.000 2.475 148 Q HA -0.190 4.156 4.340 0.010 0.000 0.280 148 Q C -0.706 175.272 176.000 -0.037 0.000 1.234 148 Q CA 0.469 56.264 55.803 -0.013 0.000 0.873 148 Q CB -1.502 27.228 28.738 -0.013 0.000 1.256 148 Q HN 0.447 nan 8.270 nan 0.000 0.475 149 L N -0.910 120.284 121.223 -0.048 0.000 2.354 149 L HA 0.312 4.658 4.340 0.010 0.000 0.264 149 L C 1.415 178.220 176.870 -0.109 0.000 1.008 149 L CA -0.521 54.253 54.840 -0.110 0.000 0.819 149 L CB 1.477 43.455 42.059 -0.135 0.000 1.339 149 L HN 0.122 nan 8.230 nan 0.000 0.420 150 E N 1.312 121.402 120.200 -0.182 0.000 2.216 150 E HA -0.065 4.291 4.350 0.010 0.000 0.192 150 E C -1.014 175.617 176.600 0.051 0.000 0.988 150 E CA 0.755 57.124 56.400 -0.051 0.000 0.834 150 E CB 0.436 30.157 29.700 0.035 0.000 0.772 150 E HN 0.507 nan 8.360 nan 0.000 0.479 151 Y N -2.643 117.670 120.300 0.022 0.000 2.662 151 Y HA 0.428 4.984 4.550 0.010 0.000 0.334 151 Y C -0.970 174.958 175.900 0.048 0.000 1.185 151 Y CA -1.704 56.409 58.100 0.021 0.000 1.074 151 Y CB 0.633 39.097 38.460 0.006 0.000 1.330 151 Y HN -0.194 nan 8.280 nan 0.000 0.458 152 V N -1.361 118.716 119.914 0.272 0.000 2.850 152 V HA 0.510 4.636 4.120 0.010 0.000 0.315 152 V C 0.040 176.334 176.094 0.333 0.000 1.064 152 V CA -0.474 61.967 62.300 0.235 0.000 0.979 152 V CB 1.997 33.923 31.823 0.171 0.000 1.039 152 V HN 0.972 nan 8.190 nan 0.000 0.452 153 D N 0.663 121.248 120.400 0.308 0.000 2.162 153 D HA 0.084 4.730 4.640 0.010 0.000 0.203 153 D C 0.218 176.695 176.300 0.295 0.000 0.967 153 D CA 1.473 55.663 54.000 0.318 0.000 0.840 153 D CB 0.849 41.832 40.800 0.304 0.000 0.972 153 D HN 0.426 nan 8.370 nan 0.000 0.482 154 V N 1.408 121.454 119.914 0.219 0.000 2.668 154 V HA 0.218 4.344 4.120 0.010 0.000 0.304 154 V C -0.474 175.668 176.094 0.079 0.000 1.071 154 V CA -0.888 61.467 62.300 0.091 0.000 0.894 154 V CB 2.825 34.624 31.823 -0.040 0.000 1.008 154 V HN -0.186 nan 8.190 nan 0.000 0.425 155 V N 5.973 125.898 119.914 0.018 0.000 2.435 155 V HA 0.717 4.843 4.120 0.010 0.000 0.290 155 V C -1.121 174.986 176.094 0.022 0.000 1.030 155 V CA -0.149 62.207 62.300 0.094 0.000 0.881 155 V CB 1.309 33.179 31.823 0.078 0.000 0.983 155 V HN 0.629 nan 8.190 nan 0.000 0.445 156 F N 4.489 124.497 119.950 0.096 0.000 2.507 156 F HA 0.781 5.314 4.527 0.010 0.000 0.327 156 F C 0.646 176.498 175.800 0.088 0.000 1.068 156 F CA -0.495 57.556 58.000 0.084 0.000 0.965 156 F CB 1.859 40.868 39.000 0.015 0.000 1.192 156 F HN 0.629 nan 8.300 nan 0.000 0.476 157 A N 1.923 124.929 122.820 0.309 0.000 2.309 157 A HA 0.218 4.544 4.320 0.010 0.000 0.290 157 A C 1.062 178.808 177.584 0.271 0.000 1.206 157 A CA -0.435 51.793 52.037 0.318 0.000 0.850 157 A CB -0.002 19.284 19.000 0.476 0.000 1.118 157 A HN 0.811 nan 8.150 nan 0.000 0.523 158 N N 1.462 120.262 118.700 0.166 0.000 2.453 158 N HA -0.080 4.666 4.740 0.010 0.000 0.183 158 N C 0.432 175.901 175.510 -0.069 0.000 1.041 158 N CA 1.077 54.128 53.050 0.002 0.000 0.900 158 N CB -0.116 38.318 38.487 -0.088 0.000 0.961 158 N HN 0.888 nan 8.380 nan 0.000 0.443 159 R N -2.246 118.222 120.500 -0.053 0.000 2.774 159 R HA 0.429 4.776 4.340 0.010 0.000 0.279 159 R C -3.225 173.093 176.300 0.030 0.000 1.022 159 R CA -1.239 54.809 56.100 -0.087 0.000 0.855 159 R CB 0.347 30.316 30.300 -0.552 0.000 1.279 159 R HN -0.245 nan 8.270 nan 0.000 0.485 160 P HA 0.105 nan 4.420 nan 0.000 0.272 160 P C -1.154 176.058 177.300 -0.147 0.000 1.223 160 P CA 0.003 62.809 63.100 -0.490 0.000 0.784 160 P CB 0.470 31.800 31.700 -0.615 0.000 0.923 161 D N 2.124 122.489 120.400 -0.057 0.000 2.454 161 D HA 0.252 4.898 4.640 0.010 0.000 0.247 161 D C -1.921 174.372 176.300 -0.012 0.000 1.129 161 D CA -2.295 51.778 54.000 0.121 0.000 0.877 161 D CB 0.745 41.651 40.800 0.176 0.000 1.082 161 D HN 0.054 nan 8.370 nan 0.000 0.537 162 P HA 0.049 nan 4.420 nan 0.000 0.226 162 P C 0.358 177.649 177.300 -0.015 0.000 1.153 162 P CA 0.752 63.835 63.100 -0.029 0.000 0.777 162 P CB 0.269 31.960 31.700 -0.014 0.000 0.794 163 N N -1.804 116.896 118.700 0.000 0.000 2.336 163 N HA 0.054 4.800 4.740 0.010 0.000 0.189 163 N C -0.340 175.156 175.510 -0.023 0.000 1.113 163 N CA 0.265 53.308 53.050 -0.011 0.000 0.858 163 N CB 0.273 38.753 38.487 -0.011 0.000 0.970 163 N HN 0.040 nan 8.380 nan 0.000 0.471 164 T N 1.530 116.070 114.554 -0.023 0.000 2.848 164 T HA 0.328 4.684 4.350 0.010 0.000 0.285 164 T C -2.632 172.054 174.700 -0.023 0.000 0.995 164 T CA -1.280 60.803 62.100 -0.027 0.000 0.970 164 T CB 2.312 71.164 68.868 -0.027 0.000 0.976 164 T HN -0.185 nan 8.240 nan 0.000 0.441 165 P HA 0.131 nan 4.420 nan 0.000 0.265 165 P C 0.958 178.259 177.300 0.002 0.000 1.193 165 P CA -0.390 62.702 63.100 -0.013 0.000 0.765 165 P CB 0.466 32.153 31.700 -0.022 0.000 0.823 166 M N 3.341 122.959 119.600 0.029 0.000 2.082 166 M HA -0.235 4.251 4.480 0.010 0.000 0.258 166 M C 1.807 178.151 176.300 0.074 0.000 1.069 166 M CA 1.893 57.243 55.300 0.083 0.000 1.102 166 M CB -0.852 31.820 32.600 0.120 0.000 1.336 166 M HN 0.494 nan 8.290 nan 0.000 0.404 167 E N -0.405 119.817 120.200 0.037 0.000 2.070 167 E HA -0.316 4.040 4.350 0.010 0.000 0.197 167 E C 2.005 178.544 176.600 -0.100 0.000 1.004 167 E CA 1.958 58.333 56.400 -0.042 0.000 0.805 167 E CB -0.324 29.291 29.700 -0.141 0.000 0.744 167 E HN 0.761 nan 8.360 nan 0.000 0.451 168 E N -0.703 119.444 120.200 -0.089 0.000 2.058 168 E HA -0.182 4.174 4.350 0.010 0.000 0.194 168 E C 1.962 178.501 176.600 -0.102 0.000 0.997 168 E CA 1.867 58.204 56.400 -0.105 0.000 0.801 168 E CB 0.002 29.652 29.700 -0.083 0.000 0.746 168 E HN 0.226 nan 8.360 nan 0.000 0.450 169 T N 0.269 114.787 114.554 -0.059 0.000 2.746 169 T HA -0.118 4.238 4.350 0.010 0.000 0.267 169 T C 1.899 176.473 174.700 -0.210 0.000 1.039 169 T CA 1.317 63.368 62.100 -0.080 0.000 1.142 169 T CB -0.121 68.785 68.868 0.062 0.000 0.866 169 T HN 0.035 nan 8.240 nan 0.000 0.444 170 V N 1.271 121.118 119.914 -0.112 0.000 2.427 170 V HA -0.105 4.021 4.120 0.010 0.000 0.248 170 V C 2.546 178.532 176.094 -0.181 0.000 1.051 170 V CA 1.463 63.677 62.300 -0.143 0.000 1.048 170 V CB -0.560 31.336 31.823 0.122 0.000 0.666 170 V HN 0.360 nan 8.190 nan 0.000 0.456 171 R N 0.029 120.442 120.500 -0.144 0.000 2.115 171 R HA -0.041 4.305 4.340 0.010 0.000 0.230 171 R C 2.367 178.584 176.300 -0.138 0.000 1.111 171 R CA 1.288 57.307 56.100 -0.136 0.000 0.976 171 R CB -0.400 29.802 30.300 -0.164 0.000 0.870 171 R HN 0.544 nan 8.270 nan 0.000 0.445 172 A N 0.664 123.376 122.820 -0.181 0.000 1.929 172 A HA -0.083 4.243 4.320 0.010 0.000 0.216 172 A C 2.055 179.516 177.584 -0.205 0.000 1.176 172 A CA 0.885 52.830 52.037 -0.152 0.000 0.628 172 A CB -0.128 18.777 19.000 -0.159 0.000 0.816 172 A HN 0.070 nan 8.150 nan 0.000 0.444 173 M N -0.262 119.071 119.600 -0.446 0.000 2.175 173 M HA -0.080 4.406 4.480 0.010 0.000 0.264 173 M C 2.099 178.156 176.300 -0.404 0.000 1.063 173 M CA 1.820 56.724 55.300 -0.659 0.000 1.119 173 M CB -1.896 29.653 32.600 -1.751 0.000 1.377 173 M HN 0.392 nan 8.290 nan 0.000 0.415 174 T N -0.978 113.407 114.554 -0.282 0.000 2.821 174 T HA -0.163 4.193 4.350 0.010 0.000 0.267 174 T C 1.722 176.390 174.700 -0.054 0.000 1.046 174 T CA 1.667 63.712 62.100 -0.091 0.000 1.139 174 T CB -0.397 68.457 68.868 -0.023 0.000 0.871 174 T HN 0.441 nan 8.240 nan 0.000 0.454 175 H N 1.737 120.725 119.070 -0.136 0.000 2.293 175 H HA -0.063 4.499 4.556 0.010 0.000 0.300 175 H C 2.203 177.474 175.328 -0.095 0.000 1.082 175 H CA 2.067 58.052 56.048 -0.105 0.000 1.308 175 H CB -0.617 29.079 29.762 -0.109 0.000 1.375 175 H HN 0.205 nan 8.280 nan 0.000 0.495 176 V N -0.931 118.854 119.914 -0.215 0.000 2.594 176 V HA -0.151 3.975 4.120 0.010 0.000 0.253 176 V C 2.411 178.388 176.094 -0.195 0.000 1.069 176 V CA 1.905 64.060 62.300 -0.242 0.000 1.082 176 V CB -0.832 30.918 31.823 -0.121 0.000 0.680 176 V HN 0.455 nan 8.190 nan 0.000 0.469 177 I N 0.945 121.422 120.570 -0.155 0.000 2.233 177 I HA -0.125 4.051 4.170 0.010 0.000 0.243 177 I C 2.463 178.486 176.117 -0.156 0.000 1.093 177 I CA 1.610 62.832 61.300 -0.130 0.000 1.380 177 I CB -0.550 37.401 38.000 -0.081 0.000 1.067 177 I HN 0.324 nan 8.210 nan 0.000 0.413 178 N N 0.549 119.155 118.700 -0.157 0.000 2.453 178 N HA -0.145 4.601 4.740 0.010 0.000 0.183 178 N C 1.540 176.943 175.510 -0.177 0.000 1.041 178 N CA 0.868 53.832 53.050 -0.143 0.000 0.900 178 N CB -0.119 38.310 38.487 -0.097 0.000 0.961 178 N HN 0.402 nan 8.380 nan 0.000 0.443 179 Q N -0.410 119.234 119.800 -0.259 0.000 2.403 179 Q HA 0.162 4.508 4.340 0.010 0.000 0.203 179 Q C 0.679 176.594 176.000 -0.142 0.000 0.932 179 Q CA 0.107 55.770 55.803 -0.233 0.000 0.945 179 Q CB 0.206 28.731 28.738 -0.354 0.000 1.045 179 Q HN 0.380 nan 8.270 nan 0.000 0.511 180 G N 1.339 110.055 108.800 -0.141 0.000 2.176 180 G HA2 -0.298 3.668 3.960 0.010 0.000 0.252 180 G HA3 -0.298 3.668 3.960 0.010 0.000 0.252 180 G C 0.643 175.523 174.900 -0.033 0.000 1.024 180 G CA 0.718 45.747 45.100 -0.119 0.000 0.755 180 G HN 0.358 nan 8.290 nan 0.000 0.507 181 M N -0.535 119.045 119.600 -0.033 0.000 2.465 181 M HA 0.495 4.981 4.480 0.010 0.000 0.249 181 M C 1.030 177.383 176.300 0.089 0.000 1.130 181 M CA 1.309 56.635 55.300 0.043 0.000 1.067 181 M CB 0.611 33.201 32.600 -0.017 0.000 1.394 181 M HN 0.820 nan 8.290 nan 0.000 0.483 182 A N -0.435 122.396 122.820 0.018 0.000 2.604 182 A HA 0.611 4.938 4.320 0.010 0.000 0.295 182 A C 0.048 177.579 177.584 -0.088 0.000 1.067 182 A CA -0.693 51.365 52.037 0.035 0.000 0.683 182 A CB 1.203 20.226 19.000 0.039 0.000 1.281 182 A HN 0.050 nan 8.150 nan 0.000 0.407 183 M N -0.291 119.250 119.600 -0.099 0.000 2.447 183 M HA 0.215 4.701 4.480 0.010 0.000 0.266 183 M C -0.446 175.478 176.300 -0.627 0.000 1.120 183 M CA 1.589 56.657 55.300 -0.387 0.000 1.166 183 M CB -0.758 31.656 32.600 -0.310 0.000 1.349 183 M HN 0.702 nan 8.290 nan 0.000 0.463 184 Y N -1.241 119.061 120.300 0.003 0.000 2.655 184 Y HA 0.493 5.049 4.550 0.010 0.000 0.336 184 Y C -0.705 175.211 175.900 0.027 0.000 1.154 184 Y CA -1.888 56.211 58.100 -0.000 0.000 1.055 184 Y CB 0.873 39.284 38.460 -0.082 0.000 1.295 184 Y HN 0.229 nan 8.280 nan 0.000 0.465 185 W N 0.135 121.398 121.300 -0.063 0.000 3.031 185 W HA 0.896 5.562 4.660 0.010 0.000 0.337 185 W C -1.123 175.166 176.519 -0.384 0.000 1.187 185 W CA -1.332 55.867 57.345 -0.244 0.000 1.166 185 W CB 1.495 30.858 29.460 -0.161 0.000 1.437 185 W HN 0.814 nan 8.180 nan 0.000 0.551 186 G N 0.678 109.145 108.800 -0.554 0.000 2.921 186 G HA2 0.670 4.636 3.960 0.010 0.000 0.291 186 G HA3 0.670 4.636 3.960 0.010 0.000 0.291 186 G C -1.257 173.418 174.900 -0.375 0.000 1.370 186 G CA -0.530 44.114 45.100 -0.759 0.000 0.847 186 G HN 0.747 nan 8.290 nan 0.000 0.532 187 T N -2.766 111.596 114.554 -0.320 0.000 2.930 187 T HA 0.756 5.112 4.350 0.010 0.000 0.290 187 T C -0.622 174.027 174.700 -0.085 0.000 1.052 187 T CA -0.738 61.034 62.100 -0.546 0.000 1.017 187 T CB 1.880 69.970 68.868 -1.297 0.000 1.137 187 T HN 1.170 nan 8.240 nan 0.000 0.511 188 S N 0.133 115.785 115.700 -0.080 0.000 2.614 188 S HA 0.490 4.966 4.470 0.010 0.000 0.275 188 S C -0.197 174.598 174.600 0.324 0.000 1.161 188 S CA -0.739 57.547 58.200 0.144 0.000 0.969 188 S CB 0.458 63.695 63.200 0.063 0.000 1.059 188 S HN 0.940 nan 8.310 nan 0.000 0.482 189 R N 0.863 121.568 120.500 0.340 0.000 3.878 189 R HA -0.148 4.198 4.340 0.010 0.000 0.330 189 R C -1.318 175.219 176.300 0.395 0.000 1.186 189 R CA 1.022 57.323 56.100 0.334 0.000 0.885 189 R CB -1.864 28.590 30.300 0.257 0.000 1.377 189 R HN 0.530 nan 8.270 nan 0.000 0.523 190 W N 1.430 122.779 121.300 0.081 0.000 2.449 190 W HA 0.390 5.056 4.660 0.011 0.000 0.331 190 W C 1.091 177.642 176.519 0.053 0.000 1.119 190 W CA -0.498 56.888 57.345 0.067 0.000 1.240 190 W CB 0.853 30.364 29.460 0.085 0.000 1.251 190 W HN 0.086 nan 8.180 nan 0.000 0.576 191 S N 0.343 116.182 115.700 0.231 0.000 2.614 191 S HA 0.173 4.649 4.470 0.010 0.000 0.265 191 S C 0.980 175.680 174.600 0.167 0.000 1.303 191 S CA -0.223 58.064 58.200 0.145 0.000 1.000 191 S CB 1.238 64.484 63.200 0.077 0.000 0.935 191 S HN 0.381 nan 8.310 nan 0.000 0.551 192 S N 0.887 116.653 115.700 0.110 0.000 2.370 192 S HA -0.164 4.312 4.470 0.010 0.000 0.226 192 S C 1.779 176.445 174.600 0.109 0.000 1.033 192 S CA 1.600 59.857 58.200 0.094 0.000 1.011 192 S CB -0.639 62.595 63.200 0.056 0.000 0.852 192 S HN 0.755 nan 8.310 nan 0.000 0.457 193 M N 1.318 120.975 119.600 0.095 0.000 2.117 193 M HA -0.162 4.324 4.480 0.010 0.000 0.262 193 M C 1.935 178.310 176.300 0.126 0.000 1.065 193 M CA 1.570 56.925 55.300 0.091 0.000 1.114 193 M CB -0.175 32.462 32.600 0.061 0.000 1.361 193 M HN 0.264 nan 8.290 nan 0.000 0.408 194 E N 0.212 120.499 120.200 0.145 0.000 2.106 194 E HA -0.162 4.194 4.350 0.010 0.000 0.192 194 E C 1.880 178.734 176.600 0.424 0.000 0.984 194 E CA 1.510 58.024 56.400 0.190 0.000 0.806 194 E CB -0.154 29.576 29.700 0.050 0.000 0.750 194 E HN 0.589 nan 8.360 nan 0.000 0.458 195 I N 0.397 121.213 120.570 0.410 0.000 2.202 195 I HA -0.258 3.918 4.170 0.010 0.000 0.242 195 I C 2.481 178.745 176.117 0.245 0.000 1.091 195 I CA 0.765 62.259 61.300 0.324 0.000 1.368 195 I CB -0.109 37.985 38.000 0.156 0.000 1.058 195 I HN 0.181 nan 8.210 nan 0.000 0.410 196 M N 0.837 120.557 119.600 0.199 0.000 2.159 196 M HA -0.228 4.259 4.480 0.010 0.000 0.263 196 M C 2.124 178.587 176.300 0.272 0.000 1.063 196 M CA 1.792 57.221 55.300 0.215 0.000 1.110 196 M CB -0.489 32.199 32.600 0.147 0.000 1.374 196 M HN 0.140 nan 8.290 nan 0.000 0.411 197 E N -0.675 119.664 120.200 0.231 0.000 2.077 197 E HA -0.183 4.173 4.350 0.010 0.000 0.193 197 E C 1.868 178.619 176.600 0.252 0.000 0.989 197 E CA 1.229 57.752 56.400 0.205 0.000 0.800 197 E CB -0.147 29.654 29.700 0.168 0.000 0.746 197 E HN 0.610 nan 8.360 nan 0.000 0.452 198 A N 0.537 123.570 122.820 0.354 0.000 1.902 198 A HA -0.227 4.099 4.320 0.010 0.000 0.217 198 A C 2.056 179.823 177.584 0.306 0.000 1.181 198 A CA 1.643 53.927 52.037 0.413 0.000 0.623 198 A CB -0.980 18.339 19.000 0.532 0.000 0.818 198 A HN 0.590 nan 8.150 nan 0.000 0.443 199 Y N 0.700 121.086 120.300 0.143 0.000 2.181 199 Y HA -0.161 4.395 4.550 0.010 0.000 0.288 199 Y C 2.817 178.772 175.900 0.090 0.000 1.146 199 Y CA 1.766 59.915 58.100 0.081 0.000 1.164 199 Y CB -0.641 37.833 38.460 0.025 0.000 0.982 199 Y HN 0.296 nan 8.280 nan 0.000 0.515 200 S N -0.746 114.890 115.700 -0.105 0.000 2.356 200 S HA -0.162 4.314 4.470 0.010 0.000 0.223 200 S C 2.057 176.583 174.600 -0.123 0.000 1.032 200 S CA 1.582 59.668 58.200 -0.190 0.000 1.005 200 S CB -0.858 62.350 63.200 0.014 0.000 0.867 200 S HN 0.328 nan 8.310 nan 0.000 0.449 201 V N 2.176 122.112 119.914 0.038 0.000 2.343 201 V HA -0.122 4.004 4.120 0.010 0.000 0.247 201 V C 2.862 179.057 176.094 0.168 0.000 1.051 201 V CA 1.711 64.103 62.300 0.155 0.000 1.036 201 V CB -1.377 30.597 31.823 0.251 0.000 0.654 201 V HN 0.615 nan 8.190 nan 0.000 0.451 202 A N 0.005 122.887 122.820 0.102 0.000 1.883 202 A HA -0.216 4.110 4.320 0.010 0.000 0.217 202 A C 2.334 179.910 177.584 -0.013 0.000 1.186 202 A CA 1.638 53.734 52.037 0.098 0.000 0.624 202 A CB -0.475 18.593 19.000 0.114 0.000 0.822 202 A HN 0.391 nan 8.150 nan 0.000 0.444 203 R N -0.710 119.673 120.500 -0.195 0.000 2.096 203 R HA -0.084 4.262 4.340 0.010 0.000 0.235 203 R C 2.237 178.434 176.300 -0.172 0.000 1.127 203 R CA 1.221 57.194 56.100 -0.213 0.000 0.968 203 R CB -0.794 29.284 30.300 -0.370 0.000 0.861 203 R HN 0.613 nan 8.270 nan 0.000 0.440 204 Q N -0.043 119.627 119.800 -0.215 0.000 2.061 204 Q HA -0.060 4.286 4.340 0.010 0.000 0.204 204 Q C 1.122 176.830 176.000 -0.486 0.000 0.984 204 Q CA 1.564 57.135 55.803 -0.387 0.000 0.846 204 Q CB -0.051 28.366 28.738 -0.535 0.000 0.902 204 Q HN 0.316 nan 8.270 nan 0.000 0.421 205 F N -0.009 119.922 119.950 -0.031 0.000 2.647 205 F HA 0.203 4.736 4.527 0.010 0.000 0.300 205 F C 0.511 176.302 175.800 -0.015 0.000 1.106 205 F CA -0.256 57.733 58.000 -0.018 0.000 1.313 205 F CB -0.071 38.922 39.000 -0.011 0.000 1.007 205 F HN 0.055 nan 8.300 nan 0.000 0.536 206 N N 1.822 120.572 118.700 0.084 0.000 2.688 206 N HA -0.211 4.535 4.740 0.010 0.000 0.258 206 N C -0.735 174.826 175.510 0.086 0.000 1.016 206 N CA 0.435 53.520 53.050 0.058 0.000 0.747 206 N CB -1.070 37.440 38.487 0.039 0.000 0.895 206 N HN 0.387 nan 8.380 nan 0.000 0.543 207 L N -0.385 120.903 121.223 0.108 0.000 2.849 207 L HA 0.599 4.945 4.340 0.010 0.000 0.230 207 L C 0.875 177.819 176.870 0.123 0.000 1.589 207 L CA -1.211 53.695 54.840 0.110 0.000 1.664 207 L CB 0.364 42.499 42.059 0.127 0.000 2.392 207 L HN 0.029 nan 8.230 nan 0.000 0.586 208 I N 0.940 121.619 120.570 0.181 0.000 2.355 208 I HA 0.301 4.478 4.170 0.010 0.000 0.288 208 I C -2.337 174.007 176.117 0.379 0.000 0.999 208 I CA -1.805 59.637 61.300 0.237 0.000 1.163 208 I CB 1.734 39.879 38.000 0.241 0.000 1.316 208 I HN 0.146 nan 8.210 nan 0.000 0.454 209 P HA 0.212 nan 4.420 nan 0.000 0.272 209 P C -2.535 174.632 177.300 -0.221 0.000 1.240 209 P CA -1.063 62.114 63.100 0.129 0.000 0.791 209 P CB -0.018 31.790 31.700 0.180 0.000 0.978 210 P HA 0.214 nan 4.420 nan 0.000 0.277 210 P C 0.203 177.148 177.300 -0.592 0.000 1.240 210 P CA -0.090 62.251 63.100 -1.265 0.000 0.798 210 P CB 0.306 31.163 31.700 -1.405 0.000 0.979 211 I N -1.953 118.307 120.570 -0.517 0.000 4.139 211 I HA 0.424 4.600 4.170 0.010 0.000 0.335 211 I C -0.030 175.935 176.117 -0.254 0.000 1.327 211 I CA -0.068 61.051 61.300 -0.301 0.000 1.112 211 I CB 0.297 38.150 38.000 -0.245 0.000 1.058 211 I HN 0.197 nan 8.210 nan 0.000 0.396 212 C N 1.152 120.275 119.300 -0.295 0.000 3.239 212 C HA 0.669 5.135 4.460 0.010 0.000 0.329 212 C C -1.515 173.453 174.990 -0.037 0.000 1.252 212 C CA -0.341 58.606 59.018 -0.118 0.000 1.323 212 C CB 1.733 29.466 27.740 -0.011 0.000 1.663 212 C HN 0.499 nan 8.230 nan 0.000 0.487 213 E N 2.819 123.043 120.200 0.039 0.000 2.199 213 E HA 0.426 4.782 4.350 0.010 0.000 0.265 213 E C -1.099 175.572 176.600 0.119 0.000 0.882 213 E CA 0.037 56.473 56.400 0.061 0.000 0.759 213 E CB 1.404 31.103 29.700 -0.002 0.000 1.148 213 E HN 0.702 nan 8.360 nan 0.000 0.412 214 Q N 2.918 122.802 119.800 0.140 0.000 2.390 214 Q HA 0.633 4.979 4.340 0.010 0.000 0.249 214 Q C -1.256 174.951 176.000 0.345 0.000 0.996 214 Q CA -0.590 55.290 55.803 0.128 0.000 0.899 214 Q CB 1.166 29.795 28.738 -0.182 0.000 1.216 214 Q HN 0.645 nan 8.270 nan 0.000 0.465 215 A N 3.527 126.429 122.820 0.138 0.000 2.374 215 A HA 0.374 4.700 4.320 0.010 0.000 0.317 215 A C -0.765 176.306 177.584 -0.855 0.000 1.094 215 A CA -0.715 51.258 52.037 -0.106 0.000 0.765 215 A CB 1.319 20.255 19.000 -0.107 0.000 1.268 215 A HN 0.783 nan 8.150 nan 0.000 0.438 216 E N 0.337 119.730 120.200 -1.344 0.000 2.384 216 E HA 0.296 4.652 4.350 0.010 0.000 0.266 216 E C -1.742 174.514 176.600 -0.574 0.000 1.012 216 E CA 0.237 55.661 56.400 -1.627 0.000 0.901 216 E CB 0.419 29.232 29.700 -1.478 0.000 0.967 216 E HN 0.530 nan 8.360 nan 0.000 0.435 217 Y N 4.313 124.305 120.300 -0.514 0.000 2.358 217 Y HA 0.286 4.842 4.550 0.010 0.000 0.324 217 Y C -1.448 174.424 175.900 -0.047 0.000 1.123 217 Y CA -0.535 57.395 58.100 -0.283 0.000 1.067 217 Y CB 0.825 39.172 38.460 -0.188 0.000 1.230 217 Y HN 0.782 nan 8.280 nan 0.000 0.429 218 H N 2.045 120.944 119.070 -0.286 0.000 2.917 218 H HA 0.376 4.938 4.556 0.010 0.000 0.299 218 H C -0.072 175.059 175.328 -0.329 0.000 1.418 218 H CA -0.963 54.943 56.048 -0.235 0.000 1.138 218 H CB 0.544 30.267 29.762 -0.065 0.000 1.830 218 H HN 0.480 nan 8.280 nan 0.000 0.514 219 M N -0.434 118.913 119.600 -0.422 0.000 2.337 219 M HA -0.025 4.461 4.480 0.010 0.000 0.261 219 M C 0.145 176.017 176.300 -0.714 0.000 1.067 219 M CA 1.983 56.673 55.300 -1.016 0.000 1.074 219 M CB -0.312 31.488 32.600 -1.333 0.000 1.395 219 M HN 0.460 nan 8.290 nan 0.000 0.431 220 F N -1.386 118.656 119.950 0.152 0.000 2.639 220 F HA 0.232 4.765 4.527 0.010 0.000 0.302 220 F C 0.547 176.362 175.800 0.026 0.000 1.097 220 F CA -0.365 57.707 58.000 0.121 0.000 1.294 220 F CB 0.480 39.585 39.000 0.174 0.000 1.027 220 F HN -0.016 nan 8.300 nan 0.000 0.550 221 Q N 0.684 120.390 119.800 -0.155 0.000 2.878 221 Q HA 0.359 4.705 4.340 0.010 0.000 0.232 221 Q C 0.047 175.993 176.000 -0.090 0.000 0.893 221 Q CA -0.034 55.630 55.803 -0.231 0.000 0.742 221 Q CB 0.660 29.036 28.738 -0.604 0.000 1.354 221 Q HN 0.326 nan 8.270 nan 0.000 0.466 222 R N 1.212 121.756 120.500 0.072 0.000 2.412 222 R HA 0.172 4.518 4.340 0.010 0.000 0.212 222 R C 1.236 177.621 176.300 0.143 0.000 0.878 222 R CA -0.241 56.004 56.100 0.241 0.000 1.022 222 R CB 0.392 30.850 30.300 0.262 0.000 1.265 222 R HN 0.391 nan 8.270 nan 0.000 0.620 223 E N 2.527 122.774 120.200 0.077 0.000 2.048 223 E HA -0.267 4.089 4.350 0.010 0.000 0.202 223 E C 1.644 178.246 176.600 0.003 0.000 1.021 223 E CA 1.692 58.119 56.400 0.046 0.000 0.825 223 E CB 0.092 29.823 29.700 0.053 0.000 0.756 223 E HN 0.146 nan 8.360 nan 0.000 0.454 224 K N -0.003 120.390 120.400 -0.013 0.000 2.009 224 K HA -0.138 4.189 4.320 0.010 0.000 0.210 224 K C 2.246 178.781 176.600 -0.108 0.000 1.049 224 K CA 1.703 57.965 56.287 -0.042 0.000 0.929 224 K CB -0.076 32.402 32.500 -0.036 0.000 0.714 224 K HN 0.018 nan 8.250 nan 0.000 0.440 225 V N 1.275 121.073 119.914 -0.194 0.000 2.427 225 V HA -0.189 3.937 4.120 0.010 0.000 0.248 225 V C 1.897 177.774 176.094 -0.362 0.000 1.051 225 V CA 1.880 63.947 62.300 -0.389 0.000 1.048 225 V CB -0.361 30.952 31.823 -0.849 0.000 0.666 225 V HN 0.375 nan 8.190 nan 0.000 0.456 226 E N -0.659 119.395 120.200 -0.243 0.000 2.170 226 E HA -0.048 4.308 4.350 0.010 0.000 0.191 226 E C 2.060 178.603 176.600 -0.095 0.000 0.981 226 E CA 0.885 57.185 56.400 -0.166 0.000 0.830 226 E CB 0.318 29.977 29.700 -0.070 0.000 0.775 226 E HN 0.455 nan 8.360 nan 0.000 0.470 227 V N 0.504 120.383 119.914 -0.058 0.000 2.908 227 V HA -0.072 4.054 4.120 0.010 0.000 0.240 227 V C 1.885 177.969 176.094 -0.017 0.000 1.117 227 V CA 0.858 63.145 62.300 -0.022 0.000 1.133 227 V CB 0.042 31.872 31.823 0.011 0.000 0.857 227 V HN 0.108 nan 8.190 nan 0.000 0.478 228 Q N -0.077 119.708 119.800 -0.025 0.000 2.134 228 Q HA 0.105 4.452 4.340 0.010 0.000 0.195 228 Q C 2.284 178.268 176.000 -0.026 0.000 0.958 228 Q CA 1.026 56.822 55.803 -0.013 0.000 0.840 228 Q CB -0.018 28.719 28.738 -0.001 0.000 0.918 228 Q HN 0.462 nan 8.270 nan 0.000 0.467 229 L N 0.790 121.976 121.223 -0.061 0.000 2.083 229 L HA -0.124 4.223 4.340 0.010 0.000 0.209 229 L C -0.640 176.194 176.870 -0.061 0.000 1.083 229 L CA 1.029 55.826 54.840 -0.072 0.000 0.752 229 L CB -1.515 40.470 42.059 -0.123 0.000 0.899 229 L HN 0.142 nan 8.230 nan 0.000 0.433 230 P HA -0.209 nan 4.420 nan 0.000 0.216 230 P C 1.442 178.769 177.300 0.045 0.000 1.150 230 P CA 1.287 64.357 63.100 -0.050 0.000 0.837 230 P CB 0.078 31.764 31.700 -0.023 0.000 0.786 231 E N -0.302 119.932 120.200 0.057 0.000 2.077 231 E HA -0.156 4.200 4.350 0.010 0.000 0.193 231 E C 1.820 178.432 176.600 0.020 0.000 0.989 231 E CA 0.902 57.347 56.400 0.075 0.000 0.800 231 E CB -0.459 29.265 29.700 0.040 0.000 0.746 231 E HN 0.178 nan 8.360 nan 0.000 0.452 232 L N 0.137 121.350 121.223 -0.017 0.000 2.217 232 L HA -0.109 4.237 4.340 0.010 0.000 0.211 232 L C 2.357 179.161 176.870 -0.110 0.000 1.107 232 L CA 0.497 55.294 54.840 -0.072 0.000 0.783 232 L CB -0.396 41.627 42.059 -0.060 0.000 0.919 232 L HN 0.210 nan 8.230 nan 0.000 0.442 233 F N 0.622 120.441 119.950 -0.218 0.000 2.051 233 F HA -0.237 4.297 4.527 0.011 0.000 0.296 233 F C 2.799 178.440 175.800 -0.265 0.000 1.122 233 F CA 1.733 59.559 58.000 -0.290 0.000 1.201 233 F CB -0.394 38.352 39.000 -0.424 0.000 0.978 233 F HN 0.096 nan 8.300 nan 0.000 0.472 234 H N 0.213 119.167 119.070 -0.192 0.000 2.387 234 H HA -0.117 4.446 4.556 0.010 0.000 0.299 234 H C 2.243 177.408 175.328 -0.271 0.000 1.090 234 H CA 1.688 57.580 56.048 -0.261 0.000 1.332 234 H CB -0.431 29.305 29.762 -0.043 0.000 1.386 234 H HN 0.354 nan 8.280 nan 0.000 0.516 235 K N 1.006 121.341 120.400 -0.109 0.000 2.005 235 K HA -0.016 4.310 4.320 0.010 0.000 0.206 235 K C 1.754 178.186 176.600 -0.280 0.000 1.044 235 K CA 1.274 57.468 56.287 -0.155 0.000 0.942 235 K CB 0.150 32.577 32.500 -0.122 0.000 0.727 235 K HN 0.316 nan 8.250 nan 0.000 0.439 236 I N -3.672 116.674 120.570 -0.372 0.000 3.936 236 I HA 0.435 4.611 4.170 0.010 0.000 0.330 236 I C 0.527 176.411 176.117 -0.389 0.000 1.509 236 I CA 0.074 61.069 61.300 -0.509 0.000 1.126 236 I CB 0.953 38.419 38.000 -0.890 0.000 1.115 236 I HN 0.342 nan 8.210 nan 0.000 0.424 237 G N 1.862 110.407 108.800 -0.425 0.000 2.166 237 G HA2 -0.241 3.725 3.960 0.010 0.000 0.260 237 G HA3 -0.241 3.725 3.960 0.010 0.000 0.260 237 G C 0.240 174.995 174.900 -0.242 0.000 0.986 237 G CA 0.318 45.147 45.100 -0.451 0.000 0.683 237 G HN 0.344 nan 8.290 nan 0.000 0.527 238 V N 1.055 120.862 119.914 -0.179 0.000 2.521 238 V HA 0.534 4.660 4.120 0.010 0.000 0.286 238 V C 1.430 177.548 176.094 0.039 0.000 1.034 238 V CA 0.407 62.647 62.300 -0.100 0.000 1.045 238 V CB 1.028 32.773 31.823 -0.130 0.000 0.974 238 V HN 0.648 nan 8.190 nan 0.000 0.480 239 G N 3.257 112.066 108.800 0.015 0.000 2.528 239 G HA2 0.630 4.596 3.960 0.010 0.000 0.289 239 G HA3 0.630 4.596 3.960 0.010 0.000 0.289 239 G C -0.434 174.438 174.900 -0.046 0.000 1.192 239 G CA -0.198 44.912 45.100 0.016 0.000 0.921 239 G HN 1.114 nan 8.290 nan 0.000 0.512 240 A N 0.729 123.487 122.820 -0.104 0.000 2.304 240 A HA 0.661 4.987 4.320 0.010 0.000 0.314 240 A C -0.323 177.208 177.584 -0.088 0.000 1.187 240 A CA -0.542 51.429 52.037 -0.110 0.000 0.810 240 A CB 0.991 19.875 19.000 -0.194 0.000 1.183 240 A HN 0.716 nan 8.150 nan 0.000 0.487 241 M N 4.148 123.735 119.600 -0.021 0.000 2.114 241 M HA 0.432 4.918 4.480 0.010 0.000 0.332 241 M C -0.030 176.287 176.300 0.029 0.000 1.014 241 M CA -0.204 55.098 55.300 0.003 0.000 0.956 241 M CB 1.271 33.901 32.600 0.050 0.000 1.551 241 M HN 0.795 nan 8.290 nan 0.000 0.427 242 T N 2.615 117.182 114.554 0.022 0.000 2.943 242 T HA 0.707 5.063 4.350 0.010 0.000 0.284 242 T C -0.669 174.130 174.700 0.165 0.000 1.015 242 T CA -0.710 61.405 62.100 0.024 0.000 1.042 242 T CB 1.061 69.951 68.868 0.037 0.000 1.055 242 T HN 0.822 nan 8.240 nan 0.000 0.500 243 W N -1.299 120.054 121.300 0.087 0.000 2.992 243 W HA 0.582 5.247 4.660 0.009 0.000 0.342 243 W C -0.587 176.046 176.519 0.189 0.000 1.176 243 W CA -1.345 56.065 57.345 0.107 0.000 1.118 243 W CB 0.080 29.576 29.460 0.060 0.000 1.457 243 W HN 0.831 nan 8.180 nan 0.000 0.573 244 S N 0.860 116.908 115.700 0.581 0.000 3.524 244 S HA -0.172 4.304 4.470 0.010 0.000 0.377 244 S C -1.793 173.005 174.600 0.329 0.000 0.949 244 S CA 0.693 59.187 58.200 0.490 0.000 1.264 244 S CB -1.403 62.195 63.200 0.663 0.000 0.918 244 S HN 0.404 nan 8.310 nan 0.000 0.517 245 P HA -0.019 nan 4.420 nan 0.000 0.220 245 P C 0.920 178.300 177.300 0.133 0.000 1.148 245 P CA 0.868 64.076 63.100 0.180 0.000 0.803 245 P CB 0.146 31.932 31.700 0.144 0.000 0.782 246 L N -2.275 119.015 121.223 0.111 0.000 2.769 246 L HA 0.420 4.766 4.340 0.010 0.000 0.240 246 L C 0.589 177.444 176.870 -0.025 0.000 1.163 246 L CA -0.315 54.552 54.840 0.046 0.000 0.962 246 L CB -0.456 41.644 42.059 0.069 0.000 1.258 246 L HN -0.112 nan 8.230 nan 0.000 0.513 247 A N -1.045 121.720 122.820 -0.091 0.000 2.687 247 A HA -0.297 4.029 4.320 0.010 0.000 0.299 247 A C 1.201 178.803 177.584 0.029 0.000 1.497 247 A CA 0.529 52.434 52.037 -0.220 0.000 0.751 247 A CB -2.222 16.397 19.000 -0.635 0.000 1.048 247 A HN 0.677 nan 8.150 nan 0.000 0.464 248 C N -4.001 115.400 119.300 0.168 0.000 4.497 248 C HA 0.027 4.494 4.460 0.010 0.000 0.268 248 C C 2.627 177.662 174.990 0.076 0.000 1.343 248 C CA 1.571 60.684 59.018 0.158 0.000 1.742 248 C CB -1.857 25.983 27.740 0.166 0.000 1.450 248 C HN 2.939 nan 8.230 nan 0.000 0.733 249 G N -0.982 107.870 108.800 0.087 0.000 2.253 249 G HA2 -0.233 3.733 3.960 0.010 0.000 0.209 249 G HA3 -0.233 3.733 3.960 0.010 0.000 0.209 249 G C 0.528 175.541 174.900 0.190 0.000 0.997 249 G CA 0.334 45.515 45.100 0.135 0.000 0.640 249 G HN 0.566 nan 8.290 nan 0.000 0.496 250 I N 1.153 121.771 120.570 0.081 0.000 2.194 250 I HA -0.217 3.959 4.170 0.010 0.000 0.246 250 I C 2.494 178.659 176.117 0.080 0.000 1.093 250 I CA 1.838 63.158 61.300 0.034 0.000 1.355 250 I CB -0.301 37.609 38.000 -0.150 0.000 1.046 250 I HN 0.155 nan 8.210 nan 0.000 0.413 251 V N 0.728 120.672 119.914 0.051 0.000 3.510 251 V HA -0.102 4.024 4.120 0.010 0.000 0.270 251 V C 2.252 178.374 176.094 0.047 0.000 1.201 251 V CA 1.393 63.731 62.300 0.063 0.000 1.166 251 V CB -0.794 31.041 31.823 0.020 0.000 0.825 251 V HN 0.555 nan 8.190 nan 0.000 0.484 252 S N 0.171 115.908 115.700 0.061 0.000 2.470 252 S HA 0.190 4.667 4.470 0.010 0.000 0.225 252 S C 1.823 176.435 174.600 0.020 0.000 1.006 252 S CA 0.888 59.108 58.200 0.034 0.000 0.934 252 S CB 0.295 63.510 63.200 0.025 0.000 0.778 252 S HN 1.078 nan 8.310 nan 0.000 0.517 253 G N 2.346 111.174 108.800 0.047 0.000 2.175 253 G HA2 -0.329 3.637 3.960 0.010 0.000 0.244 253 G HA3 -0.329 3.637 3.960 0.010 0.000 0.244 253 G C 0.712 175.605 174.900 -0.011 0.000 0.982 253 G CA 0.411 45.528 45.100 0.029 0.000 0.641 253 G HN 0.768 nan 8.290 nan 0.000 0.527 254 K N -0.467 119.885 120.400 -0.079 0.000 2.486 254 K HA 0.189 4.515 4.320 0.010 0.000 0.194 254 K C 1.117 177.513 176.600 -0.340 0.000 1.033 254 K CA 0.824 56.971 56.287 -0.233 0.000 1.004 254 K CB -0.063 32.228 32.500 -0.349 0.000 0.798 254 K HN 0.396 nan 8.250 nan 0.000 0.495 255 Y N 1.280 121.551 120.300 -0.048 0.000 2.625 255 Y HA 0.077 4.633 4.550 0.011 0.000 0.285 255 Y C 1.437 177.307 175.900 -0.051 0.000 1.168 255 Y CA -0.601 57.465 58.100 -0.057 0.000 1.250 255 Y CB 0.140 38.555 38.460 -0.074 0.000 1.130 255 Y HN 0.152 nan 8.280 nan 0.000 0.526 256 D N 0.221 120.650 120.400 0.048 0.000 2.092 256 D HA -0.162 4.484 4.640 0.010 0.000 0.193 256 D C 1.624 177.933 176.300 0.016 0.000 0.994 256 D CA 1.834 55.849 54.000 0.025 0.000 0.828 256 D CB 0.228 41.029 40.800 0.001 0.000 0.963 256 D HN 0.200 nan 8.370 nan 0.000 0.450 257 S N -0.966 114.734 115.700 0.001 0.000 2.548 257 S HA 0.465 4.942 4.470 0.010 0.000 0.215 257 S C 0.833 175.436 174.600 0.004 0.000 0.976 257 S CA 0.325 58.524 58.200 -0.003 0.000 0.908 257 S CB 1.111 64.302 63.200 -0.015 0.000 0.781 257 S HN 0.641 nan 8.310 nan 0.000 0.519 258 G N 1.072 109.887 108.800 0.026 0.000 2.350 258 G HA2 0.155 4.122 3.960 0.010 0.000 0.282 258 G HA3 0.155 4.122 3.960 0.010 0.000 0.282 258 G C -1.698 173.255 174.900 0.088 0.000 1.314 258 G CA -1.105 44.021 45.100 0.044 0.000 0.915 258 G HN 0.030 nan 8.290 nan 0.000 0.499 259 I N 2.236 122.860 120.570 0.089 0.000 2.329 259 I HA 0.274 4.450 4.170 0.010 0.000 0.295 259 I C -1.892 174.216 176.117 -0.015 0.000 1.109 259 I CA -1.767 59.609 61.300 0.126 0.000 1.297 259 I CB -0.111 37.942 38.000 0.089 0.000 1.433 259 I HN 0.115 nan 8.210 nan 0.000 0.509 260 P HA 0.202 nan 4.420 nan 0.000 0.269 260 P C -2.485 174.755 177.300 -0.099 0.000 1.209 260 P CA -0.982 62.041 63.100 -0.128 0.000 0.776 260 P CB -0.079 31.491 31.700 -0.216 0.000 0.876 261 P HA 0.025 nan 4.420 nan 0.000 0.267 261 P C -0.723 176.533 177.300 -0.074 0.000 1.205 261 P CA 0.387 63.364 63.100 -0.205 0.000 0.765 261 P CB -0.063 31.533 31.700 -0.173 0.000 0.828 262 Y N -0.601 119.660 120.300 -0.064 0.000 4.879 262 Y HA -0.270 4.287 4.550 0.013 0.000 0.247 262 Y C 0.876 176.720 175.900 -0.093 0.000 0.985 262 Y CA 0.694 58.750 58.100 -0.073 0.000 2.000 262 Y CB -2.563 35.858 38.460 -0.066 0.000 1.519 262 Y HN 0.384 nan 8.280 nan 0.000 0.613 263 S N 0.194 115.887 115.700 -0.011 0.000 2.632 263 S HA 0.388 4.864 4.470 0.010 0.000 0.267 263 S C 1.236 175.799 174.600 -0.062 0.000 1.276 263 S CA -0.298 57.878 58.200 -0.041 0.000 0.998 263 S CB 1.999 65.148 63.200 -0.086 0.000 0.953 263 S HN 0.417 nan 8.310 nan 0.000 0.547 264 R N 0.737 121.185 120.500 -0.087 0.000 2.103 264 R HA -0.154 4.193 4.340 0.010 0.000 0.242 264 R C 2.179 178.315 176.300 -0.272 0.000 1.142 264 R CA 1.626 57.562 56.100 -0.274 0.000 0.960 264 R CB -1.071 29.038 30.300 -0.317 0.000 0.858 264 R HN 0.864 nan 8.270 nan 0.000 0.439 265 A N 0.035 122.797 122.820 -0.096 0.000 2.121 265 A HA -0.115 4.211 4.320 0.010 0.000 0.218 265 A C 2.015 179.548 177.584 -0.085 0.000 1.154 265 A CA 1.586 53.539 52.037 -0.139 0.000 0.679 265 A CB -0.353 18.574 19.000 -0.122 0.000 0.795 265 A HN 0.597 nan 8.150 nan 0.000 0.458 266 S N -0.765 114.897 115.700 -0.064 0.000 2.486 266 S HA 0.250 4.726 4.470 0.010 0.000 0.220 266 S C 0.695 175.246 174.600 -0.082 0.000 1.011 266 S CA -0.378 57.775 58.200 -0.079 0.000 0.921 266 S CB -0.581 62.553 63.200 -0.111 0.000 0.785 266 S HN 0.376 nan 8.310 nan 0.000 0.517 267 L N 2.194 123.357 121.223 -0.100 0.000 2.483 267 L HA 0.190 4.536 4.340 0.010 0.000 0.275 267 L C 0.772 177.677 176.870 0.058 0.000 1.220 267 L CA -0.390 54.412 54.840 -0.063 0.000 0.833 267 L CB 0.200 42.141 42.059 -0.196 0.000 1.102 267 L HN 0.108 nan 8.230 nan 0.000 0.490 268 K N 1.028 121.479 120.400 0.085 0.000 2.270 268 K HA 0.384 4.710 4.320 0.010 0.000 0.276 268 K C 0.862 177.590 176.600 0.214 0.000 1.023 268 K CA 0.427 56.780 56.287 0.110 0.000 0.955 268 K CB 0.461 33.002 32.500 0.070 0.000 0.975 268 K HN 0.932 nan 8.250 nan 0.000 0.471 269 G N 2.381 111.267 108.800 0.144 0.000 2.194 269 G HA2 -0.240 3.726 3.960 0.010 0.000 0.236 269 G HA3 -0.240 3.726 3.960 0.010 0.000 0.236 269 G C 0.140 175.019 174.900 -0.036 0.000 0.987 269 G CA 0.473 45.617 45.100 0.074 0.000 0.635 269 G HN 0.718 nan 8.290 nan 0.000 0.520 270 Y N 0.427 120.734 120.300 0.013 0.000 2.774 270 Y HA 0.458 5.015 4.550 0.011 0.000 0.305 270 Y C 1.835 177.507 175.900 -0.381 0.000 1.067 270 Y CA 0.160 58.124 58.100 -0.226 0.000 1.304 270 Y CB 0.702 38.956 38.460 -0.343 0.000 1.209 270 Y HN 0.263 nan 8.280 nan 0.000 0.543 271 Q N 0.884 120.655 119.800 -0.048 0.000 2.224 271 Q HA -0.146 4.200 4.340 0.010 0.000 0.203 271 Q C 2.002 177.966 176.000 -0.059 0.000 0.970 271 Q CA 2.022 57.798 55.803 -0.046 0.000 0.865 271 Q CB -0.296 28.458 28.738 0.025 0.000 0.922 271 Q HN 0.695 nan 8.270 nan 0.000 0.445 272 W N -0.502 120.795 121.300 -0.004 0.000 2.363 272 W HA -0.143 4.523 4.660 0.010 0.000 0.296 272 W C 1.225 177.751 176.519 0.012 0.000 1.212 272 W CA 0.659 58.002 57.345 -0.003 0.000 1.260 272 W CB -1.042 28.410 29.460 -0.012 0.000 1.131 272 W HN 0.267 nan 8.180 nan 0.000 0.530 273 L N 2.036 122.635 121.223 -1.039 0.000 2.109 273 L HA -0.021 4.326 4.340 0.010 0.000 0.207 273 L C 2.774 179.361 176.870 -0.471 0.000 1.086 273 L CA 2.185 56.452 54.840 -0.956 0.000 0.760 273 L CB -0.951 40.334 42.059 -1.290 0.000 0.910 273 L HN -0.072 nan 8.230 nan 0.000 0.437 274 K N -0.693 119.490 120.400 -0.363 0.000 2.097 274 K HA -0.172 4.154 4.320 0.010 0.000 0.205 274 K C 1.609 178.116 176.600 -0.156 0.000 1.050 274 K CA 1.679 57.829 56.287 -0.228 0.000 0.938 274 K CB -0.092 32.321 32.500 -0.145 0.000 0.718 274 K HN 0.383 nan 8.250 nan 0.000 0.442 275 D N 0.721 121.059 120.400 -0.103 0.000 2.144 275 D HA -0.126 4.520 4.640 0.010 0.000 0.200 275 D C 1.687 177.956 176.300 -0.051 0.000 0.978 275 D CA 1.078 55.050 54.000 -0.047 0.000 0.833 275 D CB 0.064 40.870 40.800 0.009 0.000 0.961 275 D HN 0.267 nan 8.370 nan 0.000 0.470 276 K N 0.401 120.767 120.400 -0.056 0.000 2.057 276 K HA -0.032 4.294 4.320 0.010 0.000 0.206 276 K C 2.335 178.861 176.600 -0.123 0.000 1.050 276 K CA 0.606 56.862 56.287 -0.052 0.000 0.935 276 K CB -0.004 32.494 32.500 -0.003 0.000 0.715 276 K HN 0.164 nan 8.250 nan 0.000 0.439 277 I N 1.096 121.546 120.570 -0.200 0.000 2.252 277 I HA -0.256 3.921 4.170 0.010 0.000 0.245 277 I C 1.992 178.020 176.117 -0.149 0.000 1.102 277 I CA 1.213 62.368 61.300 -0.241 0.000 1.385 277 I CB -0.158 37.598 38.000 -0.407 0.000 1.064 277 I HN 0.112 nan 8.210 nan 0.000 0.414 278 L N 0.230 121.386 121.223 -0.113 0.000 2.446 278 L HA 0.036 4.382 4.340 0.010 0.000 0.219 278 L C 1.599 178.435 176.870 -0.055 0.000 1.116 278 L CA -0.174 54.624 54.840 -0.069 0.000 0.844 278 L CB -0.474 41.552 42.059 -0.054 0.000 0.970 278 L HN 0.283 nan 8.230 nan 0.000 0.457 279 S N -0.798 114.867 115.700 -0.058 0.000 2.606 279 S HA -0.074 4.402 4.470 0.010 0.000 0.257 279 S C 1.118 175.691 174.600 -0.045 0.000 1.327 279 S CA -0.337 57.838 58.200 -0.041 0.000 0.984 279 S CB 1.044 64.224 63.200 -0.032 0.000 0.941 279 S HN 0.247 nan 8.310 nan 0.000 0.576 280 E N 0.397 120.577 120.200 -0.032 0.000 2.085 280 E HA -0.247 4.109 4.350 0.010 0.000 0.194 280 E C 2.021 178.595 176.600 -0.043 0.000 0.994 280 E CA 1.560 57.942 56.400 -0.030 0.000 0.801 280 E CB -0.214 29.475 29.700 -0.018 0.000 0.743 280 E HN 0.877 nan 8.360 nan 0.000 0.453 281 E N -0.623 119.550 120.200 -0.047 0.000 2.077 281 E HA -0.152 4.204 4.350 0.010 0.000 0.193 281 E C 2.050 178.578 176.600 -0.120 0.000 0.989 281 E CA 1.148 57.508 56.400 -0.066 0.000 0.800 281 E CB -0.297 29.373 29.700 -0.051 0.000 0.746 281 E HN 0.329 nan 8.360 nan 0.000 0.452 282 G N 0.618 109.346 108.800 -0.120 0.000 2.440 282 G HA2 -0.289 3.677 3.960 0.010 0.000 0.218 282 G HA3 -0.289 3.677 3.960 0.010 0.000 0.218 282 G C 1.678 176.488 174.900 -0.149 0.000 1.154 282 G CA 0.802 45.804 45.100 -0.164 0.000 0.767 282 G HN 0.129 nan 8.290 nan 0.000 0.552 283 R N 0.053 120.495 120.500 -0.097 0.000 2.092 283 R HA 0.158 4.504 4.340 0.010 0.000 0.231 283 R C 2.733 178.992 176.300 -0.069 0.000 1.119 283 R CA 0.786 56.844 56.100 -0.070 0.000 0.970 283 R CB -0.404 29.869 30.300 -0.045 0.000 0.864 283 R HN 0.296 nan 8.270 nan 0.000 0.440 284 R N 0.074 120.530 120.500 -0.073 0.000 2.120 284 R HA -0.121 4.225 4.340 0.010 0.000 0.234 284 R C 2.161 178.417 176.300 -0.073 0.000 1.123 284 R CA 1.470 57.539 56.100 -0.052 0.000 0.975 284 R CB -0.131 30.147 30.300 -0.036 0.000 0.866 284 R HN 0.402 nan 8.270 nan 0.000 0.446 285 Q N 0.013 119.697 119.800 -0.194 0.000 2.079 285 Q HA -0.209 4.137 4.340 0.010 0.000 0.200 285 Q C 2.096 178.016 176.000 -0.132 0.000 0.974 285 Q CA 1.178 56.762 55.803 -0.365 0.000 0.840 285 Q CB -0.042 28.189 28.738 -0.845 0.000 0.898 285 Q HN 0.143 nan 8.270 nan 0.000 0.430 286 Q N 0.637 120.371 119.800 -0.110 0.000 2.124 286 Q HA -0.116 4.231 4.340 0.010 0.000 0.202 286 Q C 1.871 177.873 176.000 0.002 0.000 0.977 286 Q CA 1.689 57.472 55.803 -0.033 0.000 0.850 286 Q CB -0.373 28.348 28.738 -0.029 0.000 0.901 286 Q HN 0.402 nan 8.270 nan 0.000 0.429 287 A N 0.349 123.167 122.820 -0.004 0.000 1.902 287 A HA -0.219 4.107 4.320 0.010 0.000 0.217 287 A C 1.932 179.533 177.584 0.029 0.000 1.181 287 A CA 1.754 53.797 52.037 0.010 0.000 0.623 287 A CB -0.403 18.599 19.000 0.004 0.000 0.818 287 A HN 0.358 nan 8.150 nan 0.000 0.443 288 K N -0.425 120.011 120.400 0.060 0.000 2.148 288 K HA 0.048 4.374 4.320 0.010 0.000 0.204 288 K C 1.740 178.381 176.600 0.068 0.000 1.050 288 K CA 1.048 57.384 56.287 0.082 0.000 0.942 288 K CB -0.318 32.283 32.500 0.168 0.000 0.724 288 K HN 0.463 nan 8.250 nan 0.000 0.446 289 L N 1.155 122.435 121.223 0.095 0.000 2.131 289 L HA -0.205 4.141 4.340 0.010 0.000 0.210 289 L C 2.885 179.767 176.870 0.020 0.000 1.092 289 L CA 1.532 56.409 54.840 0.061 0.000 0.759 289 L CB -0.759 41.346 42.059 0.077 0.000 0.903 289 L HN 0.216 nan 8.230 nan 0.000 0.435 290 K N 0.478 120.889 120.400 0.019 0.000 2.097 290 K HA -0.195 4.131 4.320 0.010 0.000 0.206 290 K C 1.806 178.407 176.600 0.001 0.000 1.049 290 K CA 1.730 58.021 56.287 0.007 0.000 0.933 290 K CB -0.732 31.772 32.500 0.007 0.000 0.717 290 K HN 0.521 nan 8.250 nan 0.000 0.442 291 E N 0.151 120.352 120.200 0.000 0.000 2.107 291 E HA 0.007 4.363 4.350 0.010 0.000 0.191 291 E C 2.157 178.746 176.600 -0.019 0.000 0.982 291 E CA 0.992 57.388 56.400 -0.007 0.000 0.809 291 E CB -0.183 29.513 29.700 -0.008 0.000 0.756 291 E HN 0.479 nan 8.360 nan 0.000 0.459 292 L N 0.945 122.149 121.223 -0.031 0.000 2.141 292 L HA -0.203 4.143 4.340 0.010 0.000 0.209 292 L C 2.681 179.530 176.870 -0.034 0.000 1.094 292 L CA 0.828 55.636 54.840 -0.053 0.000 0.763 292 L CB -0.271 41.734 42.059 -0.089 0.000 0.908 292 L HN 0.121 nan 8.230 nan 0.000 0.437 293 Q N 0.683 120.472 119.800 -0.020 0.000 2.181 293 Q HA -0.194 4.152 4.340 0.010 0.000 0.205 293 Q C 2.141 178.135 176.000 -0.010 0.000 0.980 293 Q CA 2.071 57.866 55.803 -0.013 0.000 0.862 293 Q CB -0.217 28.517 28.738 -0.007 0.000 0.905 293 Q HN 0.443 nan 8.270 nan 0.000 0.429 294 A N -0.136 122.678 122.820 -0.009 0.000 1.968 294 A HA -0.052 4.274 4.320 0.010 0.000 0.217 294 A C 2.093 179.675 177.584 -0.005 0.000 1.169 294 A CA 1.220 53.254 52.037 -0.005 0.000 0.638 294 A CB -0.520 18.478 19.000 -0.004 0.000 0.812 294 A HN 0.469 nan 8.150 nan 0.000 0.446 295 I N -0.466 120.098 120.570 -0.009 0.000 2.353 295 I HA -0.205 3.971 4.170 0.010 0.000 0.248 295 I C 2.922 179.038 176.117 -0.002 0.000 1.119 295 I CA 0.820 62.117 61.300 -0.005 0.000 1.417 295 I CB -0.299 37.694 38.000 -0.011 0.000 1.078 295 I HN 0.359 nan 8.210 nan 0.000 0.421 296 A N 1.625 124.441 122.820 -0.007 0.000 1.858 296 A HA -0.243 4.083 4.320 0.010 0.000 0.216 296 A C 2.237 179.822 177.584 0.001 0.000 1.190 296 A CA 1.939 53.975 52.037 -0.002 0.000 0.617 296 A CB -0.776 18.220 19.000 -0.007 0.000 0.827 296 A HN 0.610 nan 8.150 nan 0.000 0.443 297 E N -0.257 119.943 120.200 -0.001 0.000 2.118 297 E HA -0.267 4.089 4.350 0.010 0.000 0.195 297 E C 2.146 178.747 176.600 0.002 0.000 0.992 297 E CA 1.233 57.633 56.400 0.000 0.000 0.804 297 E CB -0.458 29.241 29.700 -0.001 0.000 0.741 297 E HN 0.618 nan 8.360 nan 0.000 0.458 298 R N 0.988 121.489 120.500 0.003 0.000 2.096 298 R HA -0.065 4.281 4.340 0.010 0.000 0.235 298 R C 2.138 178.441 176.300 0.006 0.000 1.127 298 R CA 1.203 57.306 56.100 0.004 0.000 0.968 298 R CB -0.108 30.195 30.300 0.006 0.000 0.861 298 R HN 0.300 nan 8.270 nan 0.000 0.440 299 L N -0.568 120.660 121.223 0.008 0.000 2.558 299 L HA 0.210 4.556 4.340 0.010 0.000 0.225 299 L C 1.015 177.891 176.870 0.009 0.000 1.128 299 L CA 0.495 55.341 54.840 0.010 0.000 0.868 299 L CB 0.292 42.360 42.059 0.014 0.000 1.006 299 L HN 0.543 nan 8.230 nan 0.000 0.454 300 G N 0.783 109.587 108.800 0.007 0.000 2.182 300 G HA2 -0.272 3.695 3.960 0.010 0.000 0.248 300 G HA3 -0.272 3.695 3.960 0.010 0.000 0.248 300 G C 0.118 175.022 174.900 0.007 0.000 1.042 300 G CA 0.144 45.247 45.100 0.006 0.000 0.775 300 G HN 0.482 nan 8.290 nan 0.000 0.501 301 C N -1.552 117.753 119.300 0.008 0.000 3.161 301 C HA 1.008 5.474 4.460 0.010 0.000 0.330 301 C C 0.846 175.840 174.990 0.006 0.000 1.396 301 C CA 0.111 59.134 59.018 0.009 0.000 1.536 301 C CB 1.498 29.246 27.740 0.014 0.000 1.978 301 C HN 1.318 nan 8.230 nan 0.000 0.454 302 T N -0.878 113.680 114.554 0.007 0.000 2.912 302 T HA 0.430 4.786 4.350 0.010 0.000 0.280 302 T C 0.719 175.420 174.700 0.003 0.000 0.989 302 T CA -0.370 61.733 62.100 0.004 0.000 0.995 302 T CB 0.951 69.822 68.868 0.004 0.000 1.077 302 T HN 0.995 nan 8.240 nan 0.000 0.531 303 L N 1.496 122.718 121.223 -0.002 0.000 2.017 303 L HA 0.170 4.516 4.340 0.010 0.000 0.208 303 L C -0.925 175.943 176.870 -0.002 0.000 1.073 303 L CA 1.635 56.470 54.840 -0.007 0.000 0.745 303 L CB -1.674 40.380 42.059 -0.008 0.000 0.894 303 L HN 0.539 nan 8.230 nan 0.000 0.432 304 P HA -0.185 nan 4.420 nan 0.000 0.216 304 P C 1.441 178.757 177.300 0.027 0.000 1.150 304 P CA 1.519 64.630 63.100 0.018 0.000 0.837 304 P CB -0.049 31.663 31.700 0.021 0.000 0.786 305 Q N -1.160 118.654 119.800 0.024 0.000 2.119 305 Q HA -0.130 4.217 4.340 0.010 0.000 0.201 305 Q C 2.072 178.097 176.000 0.041 0.000 0.972 305 Q CA 0.889 56.711 55.803 0.032 0.000 0.847 305 Q CB -0.769 27.984 28.738 0.025 0.000 0.903 305 Q HN 0.192 nan 8.270 nan 0.000 0.433 306 L N 0.835 122.077 121.223 0.032 0.000 2.027 306 L HA -0.084 4.263 4.340 0.010 0.000 0.206 306 L C 2.204 179.117 176.870 0.072 0.000 1.074 306 L CA 2.072 56.937 54.840 0.042 0.000 0.745 306 L CB -0.839 41.225 42.059 0.008 0.000 0.898 306 L HN 0.105 nan 8.230 nan 0.000 0.433 307 A N -0.214 122.622 122.820 0.027 0.000 1.908 307 A HA -0.194 4.133 4.320 0.010 0.000 0.218 307 A C 2.276 179.942 177.584 0.136 0.000 1.181 307 A CA 2.288 54.339 52.037 0.024 0.000 0.627 307 A CB -0.913 18.072 19.000 -0.026 0.000 0.818 307 A HN 0.544 nan 8.150 nan 0.000 0.445 308 I N -0.578 120.052 120.570 0.101 0.000 2.286 308 I HA -0.187 3.989 4.170 0.010 0.000 0.245 308 I C 2.938 179.114 176.117 0.098 0.000 1.104 308 I CA 0.877 62.235 61.300 0.098 0.000 1.397 308 I CB -0.312 37.727 38.000 0.064 0.000 1.072 308 I HN 0.337 nan 8.210 nan 0.000 0.417 309 A N 0.216 123.092 122.820 0.093 0.000 1.933 309 A HA -0.272 4.054 4.320 0.010 0.000 0.218 309 A C 2.113 179.750 177.584 0.088 0.000 1.175 309 A CA 1.424 53.502 52.037 0.069 0.000 0.628 309 A CB -1.215 17.823 19.000 0.063 0.000 0.814 309 A HN 0.663 nan 8.150 nan 0.000 0.444 310 W N 0.265 121.537 121.300 -0.045 0.000 2.338 310 W HA -0.263 4.402 4.660 0.009 0.000 0.304 310 W C 2.201 178.692 176.519 -0.046 0.000 1.212 310 W CA 1.938 59.247 57.345 -0.060 0.000 1.264 310 W CB -0.630 28.770 29.460 -0.100 0.000 1.142 310 W HN 0.355 nan 8.180 nan 0.000 0.512 311 C N 0.081 119.439 119.300 0.097 0.000 2.422 311 C HA -0.127 4.339 4.460 0.010 0.000 0.279 311 C C 2.518 177.493 174.990 -0.026 0.000 1.305 311 C CA 0.945 59.962 59.018 -0.002 0.000 1.757 311 C CB -1.482 26.331 27.740 0.122 0.000 1.962 311 C HN 0.306 nan 8.230 nan 0.000 0.499 312 L N 1.029 122.216 121.223 -0.060 0.000 2.592 312 L HA 0.056 4.402 4.340 0.010 0.000 0.227 312 L C 2.633 179.422 176.870 -0.135 0.000 1.127 312 L CA 0.173 54.956 54.840 -0.094 0.000 0.884 312 L CB -0.514 41.499 42.059 -0.076 0.000 1.065 312 L HN 0.443 nan 8.230 nan 0.000 0.457 313 R N -0.007 120.383 120.500 -0.183 0.000 2.127 313 R HA -0.085 4.261 4.340 0.010 0.000 0.238 313 R C 0.182 176.372 176.300 -0.184 0.000 1.134 313 R CA 0.991 56.980 56.100 -0.186 0.000 0.975 313 R CB -0.436 29.708 30.300 -0.259 0.000 0.865 313 R HN 0.273 nan 8.270 nan 0.000 0.447 314 N N 1.080 119.649 118.700 -0.219 0.000 2.399 314 N HA 0.051 4.797 4.740 0.010 0.000 0.295 314 N C 0.107 175.491 175.510 -0.211 0.000 1.048 314 N CA -0.463 52.465 53.050 -0.205 0.000 0.886 314 N CB 1.713 40.062 38.487 -0.231 0.000 1.185 314 N HN 0.092 nan 8.380 nan 0.000 0.487 315 E N 1.271 121.353 120.200 -0.197 0.000 2.267 315 E HA -0.112 4.244 4.350 0.010 0.000 0.197 315 E C 1.621 178.018 176.600 -0.337 0.000 0.998 315 E CA 0.586 56.849 56.400 -0.229 0.000 0.830 315 E CB -0.267 29.318 29.700 -0.193 0.000 0.751 315 E HN 0.828 nan 8.360 nan 0.000 0.491 316 G N 1.122 109.712 108.800 -0.351 0.000 2.485 316 G HA2 -0.174 3.792 3.960 0.010 0.000 0.221 316 G HA3 -0.174 3.792 3.960 0.010 0.000 0.221 316 G C 0.883 175.531 174.900 -0.420 0.000 1.115 316 G CA 0.367 45.200 45.100 -0.445 0.000 0.751 316 G HN 0.126 nan 8.290 nan 0.000 0.567 317 V N 1.059 120.771 119.914 -0.337 0.000 2.383 317 V HA 0.230 4.356 4.120 0.010 0.000 0.275 317 V C 1.009 176.963 176.094 -0.233 0.000 1.036 317 V CA -0.114 62.022 62.300 -0.274 0.000 0.889 317 V CB 1.485 33.176 31.823 -0.221 0.000 0.985 317 V HN 0.217 nan 8.190 nan 0.000 0.459 318 S N 2.790 118.367 115.700 -0.206 0.000 2.377 318 S HA 0.012 4.488 4.470 0.010 0.000 0.223 318 S C 0.799 175.309 174.600 -0.151 0.000 1.030 318 S CA 0.942 59.039 58.200 -0.172 0.000 0.970 318 S CB 0.154 63.274 63.200 -0.133 0.000 0.830 318 S HN 0.741 nan 8.310 nan 0.000 0.473 319 S N -0.339 115.287 115.700 -0.124 0.000 2.547 319 S HA 0.565 5.041 4.470 0.010 0.000 0.270 319 S C -1.734 172.824 174.600 -0.071 0.000 1.150 319 S CA -0.667 57.460 58.200 -0.121 0.000 0.850 319 S CB 1.604 64.735 63.200 -0.116 0.000 1.118 319 S HN -0.052 nan 8.310 nan 0.000 0.461 320 V N 4.180 124.054 119.914 -0.065 0.000 2.409 320 V HA 0.468 4.595 4.120 0.010 0.000 0.291 320 V C -0.433 175.667 176.094 0.009 0.000 1.020 320 V CA -0.644 61.657 62.300 0.001 0.000 0.848 320 V CB 1.387 33.220 31.823 0.016 0.000 0.990 320 V HN 0.793 nan 8.190 nan 0.000 0.430 321 L N 6.286 127.551 121.223 0.069 0.000 2.325 321 L HA 0.397 4.743 4.340 0.010 0.000 0.284 321 L C -0.027 176.910 176.870 0.113 0.000 1.089 321 L CA -0.007 54.880 54.840 0.078 0.000 0.836 321 L CB 0.469 42.604 42.059 0.126 0.000 1.184 321 L HN 0.443 nan 8.230 nan 0.000 0.444 322 L N 2.610 123.876 121.223 0.071 0.000 2.456 322 L HA 0.642 4.988 4.340 0.010 0.000 0.257 322 L C 0.706 177.649 176.870 0.121 0.000 1.162 322 L CA -0.391 54.505 54.840 0.092 0.000 0.808 322 L CB 0.941 43.037 42.059 0.061 0.000 1.136 322 L HN 0.621 nan 8.230 nan 0.000 0.466 323 G N 0.073 108.950 108.800 0.128 0.000 2.662 323 G HA2 0.734 4.700 3.960 0.010 0.000 0.302 323 G HA3 0.734 4.700 3.960 0.010 0.000 0.302 323 G C -1.743 173.221 174.900 0.106 0.000 1.389 323 G CA -0.271 44.909 45.100 0.133 0.000 0.998 323 G HN 0.807 nan 8.290 nan 0.000 0.502 324 A N 0.835 123.722 122.820 0.113 0.000 2.566 324 A HA 0.739 5.065 4.320 0.010 0.000 0.297 324 A C 0.403 178.040 177.584 0.089 0.000 1.059 324 A CA 0.187 52.278 52.037 0.090 0.000 0.691 324 A CB 1.343 20.400 19.000 0.095 0.000 1.282 324 A HN 1.739 nan 8.150 nan 0.000 0.401 325 S N 0.474 116.201 115.700 0.046 0.000 2.540 325 S HA 0.282 4.758 4.470 0.010 0.000 0.222 325 S C 0.214 174.829 174.600 0.025 0.000 1.008 325 S CA 0.108 58.324 58.200 0.028 0.000 0.939 325 S CB -0.341 62.852 63.200 -0.010 0.000 0.865 325 S HN 0.702 nan 8.310 nan 0.000 0.499 326 N N -0.267 118.454 118.700 0.035 0.000 2.321 326 N HA 0.643 5.390 4.740 0.010 0.000 0.290 326 N C 0.322 175.867 175.510 0.058 0.000 1.212 326 N CA -0.382 52.692 53.050 0.040 0.000 0.767 326 N CB 1.648 40.147 38.487 0.018 0.000 1.494 326 N HN 0.079 nan 8.380 nan 0.000 0.479 327 A N 0.446 123.316 122.820 0.083 0.000 2.016 327 A HA -0.048 4.278 4.320 0.010 0.000 0.217 327 A C 1.576 179.188 177.584 0.048 0.000 1.162 327 A CA 1.225 53.299 52.037 0.062 0.000 0.662 327 A CB -0.294 18.791 19.000 0.143 0.000 0.812 327 A HN 0.698 nan 8.150 nan 0.000 0.450 328 E N 0.291 120.520 120.200 0.049 0.000 2.051 328 E HA -0.193 4.163 4.350 0.010 0.000 0.192 328 E C 2.159 178.775 176.600 0.027 0.000 0.991 328 E CA 1.610 58.030 56.400 0.033 0.000 0.799 328 E CB -0.346 29.366 29.700 0.021 0.000 0.748 328 E HN 0.725 nan 8.360 nan 0.000 0.449 329 Q N -0.164 119.652 119.800 0.026 0.000 2.030 329 Q HA -0.189 4.158 4.340 0.010 0.000 0.204 329 Q C 2.233 178.254 176.000 0.036 0.000 0.986 329 Q CA 1.328 57.148 55.803 0.027 0.000 0.843 329 Q CB -0.296 28.459 28.738 0.028 0.000 0.904 329 Q HN 0.194 nan 8.270 nan 0.000 0.420 330 L N 0.267 121.515 121.223 0.042 0.000 1.989 330 L HA -0.226 4.121 4.340 0.010 0.000 0.211 330 L C 2.126 179.019 176.870 0.038 0.000 1.071 330 L CA 1.835 56.703 54.840 0.047 0.000 0.749 330 L CB -0.430 41.659 42.059 0.050 0.000 0.890 330 L HN 0.268 nan 8.230 nan 0.000 0.431 331 M N -0.752 118.865 119.600 0.029 0.000 2.213 331 M HA -0.195 4.292 4.480 0.010 0.000 0.263 331 M C 2.204 178.520 176.300 0.027 0.000 1.062 331 M CA 1.650 56.966 55.300 0.027 0.000 1.105 331 M CB -1.380 31.235 32.600 0.024 0.000 1.385 331 M HN 0.505 nan 8.290 nan 0.000 0.417 332 E N 0.702 120.917 120.200 0.026 0.000 2.047 332 E HA -0.179 4.177 4.350 0.010 0.000 0.191 332 E C 1.684 178.300 176.600 0.027 0.000 0.987 332 E CA 1.415 57.829 56.400 0.023 0.000 0.799 332 E CB -0.020 29.692 29.700 0.019 0.000 0.752 332 E HN 0.636 nan 8.360 nan 0.000 0.449 333 N N 0.300 119.020 118.700 0.033 0.000 2.104 333 N HA -0.158 4.588 4.740 0.010 0.000 0.190 333 N C 2.007 177.539 175.510 0.037 0.000 1.024 333 N CA 1.335 54.407 53.050 0.037 0.000 0.853 333 N CB -0.140 38.373 38.487 0.044 0.000 1.008 333 N HN 0.218 nan 8.380 nan 0.000 0.424 334 I N 0.767 121.360 120.570 0.039 0.000 2.454 334 I HA -0.130 4.046 4.170 0.010 0.000 0.254 334 I C 2.348 178.491 176.117 0.043 0.000 1.156 334 I CA 0.631 61.959 61.300 0.047 0.000 1.433 334 I CB -0.479 37.551 38.000 0.051 0.000 1.082 334 I HN 0.224 nan 8.210 nan 0.000 0.432 335 G N 0.535 109.354 108.800 0.032 0.000 2.559 335 G HA2 -0.133 3.833 3.960 0.010 0.000 0.216 335 G HA3 -0.133 3.833 3.960 0.010 0.000 0.216 335 G C 1.807 176.723 174.900 0.028 0.000 1.126 335 G CA 0.662 45.778 45.100 0.026 0.000 0.778 335 G HN 0.480 nan 8.290 nan 0.000 0.543 336 A N 0.952 123.792 122.820 0.032 0.000 2.024 336 A HA 0.005 4.331 4.320 0.010 0.000 0.220 336 A C 2.282 179.884 177.584 0.031 0.000 1.164 336 A CA 0.995 53.051 52.037 0.033 0.000 0.643 336 A CB -0.288 18.734 19.000 0.036 0.000 0.806 336 A HN 0.415 nan 8.150 nan 0.000 0.451 337 I N -0.368 120.224 120.570 0.037 0.000 2.335 337 I HA -0.289 3.887 4.170 0.010 0.000 0.251 337 I C 2.424 178.559 176.117 0.030 0.000 1.129 337 I CA 1.130 62.454 61.300 0.041 0.000 1.402 337 I CB -0.318 37.733 38.000 0.085 0.000 1.069 337 I HN 0.357 nan 8.210 nan 0.000 0.424 338 Q N 0.136 119.950 119.800 0.024 0.000 2.230 338 Q HA -0.065 4.281 4.340 0.010 0.000 0.202 338 Q C 2.465 178.475 176.000 0.015 0.000 0.963 338 Q CA 1.099 56.911 55.803 0.016 0.000 0.866 338 Q CB -0.460 28.285 28.738 0.011 0.000 0.931 338 Q HN 0.409 nan 8.270 nan 0.000 0.452 339 V N 1.220 121.146 119.914 0.020 0.000 2.626 339 V HA -0.204 3.922 4.120 0.010 0.000 0.252 339 V C 2.285 178.392 176.094 0.022 0.000 1.067 339 V CA 0.831 63.145 62.300 0.022 0.000 1.081 339 V CB -0.633 31.208 31.823 0.029 0.000 0.686 339 V HN 0.196 nan 8.190 nan 0.000 0.468 340 L N 1.818 123.052 121.223 0.018 0.000 2.010 340 L HA -0.161 4.185 4.340 0.010 0.000 0.219 340 L C 0.308 177.181 176.870 0.005 0.000 1.077 340 L CA 2.716 57.561 54.840 0.009 0.000 0.773 340 L CB -1.615 40.443 42.059 -0.001 0.000 0.892 340 L HN 0.313 nan 8.230 nan 0.000 0.436 341 P HA -0.181 nan 4.420 nan 0.000 0.228 341 P C 0.918 178.222 177.300 0.006 0.000 1.151 341 P CA 1.430 64.531 63.100 0.003 0.000 0.770 341 P CB -0.073 31.629 31.700 0.003 0.000 0.786 342 K N -0.298 120.109 120.400 0.012 0.000 2.314 342 K HA 0.124 4.450 4.320 0.010 0.000 0.198 342 K C 1.166 177.780 176.600 0.022 0.000 1.045 342 K CA 0.127 56.423 56.287 0.016 0.000 0.988 342 K CB -0.133 32.377 32.500 0.018 0.000 0.783 342 K HN 0.201 nan 8.250 nan 0.000 0.484 343 L N 3.732 124.970 121.223 0.025 0.000 2.450 343 L HA 0.001 4.347 4.340 0.010 0.000 0.256 343 L C 0.563 177.448 176.870 0.025 0.000 1.374 343 L CA -0.468 54.394 54.840 0.036 0.000 1.210 343 L CB -1.124 40.959 42.059 0.039 0.000 1.394 343 L HN 0.162 nan 8.230 nan 0.000 0.438 344 S N -0.631 115.084 115.700 0.025 0.000 2.596 344 S HA 0.038 4.515 4.470 0.010 0.000 0.260 344 S C 1.466 176.083 174.600 0.027 0.000 1.336 344 S CA -0.190 58.021 58.200 0.018 0.000 0.993 344 S CB 1.269 64.479 63.200 0.016 0.000 0.923 344 S HN 0.580 nan 8.310 nan 0.000 0.567 345 S N 0.707 116.419 115.700 0.020 0.000 2.399 345 S HA -0.161 4.316 4.470 0.010 0.000 0.231 345 S C 1.986 176.618 174.600 0.055 0.000 1.022 345 S CA 1.124 59.342 58.200 0.030 0.000 0.983 345 S CB -1.343 61.864 63.200 0.011 0.000 0.803 345 S HN 1.041 nan 8.310 nan 0.000 0.480 346 S N 2.366 118.087 115.700 0.036 0.000 2.371 346 S HA 0.039 4.515 4.470 0.010 0.000 0.224 346 S C 1.893 176.543 174.600 0.083 0.000 1.029 346 S CA 0.772 58.998 58.200 0.042 0.000 0.978 346 S CB -0.712 62.495 63.200 0.012 0.000 0.833 346 S HN 0.397 nan 8.310 nan 0.000 0.466 347 I N 2.067 122.677 120.570 0.066 0.000 2.226 347 I HA -0.088 4.088 4.170 0.010 0.000 0.245 347 I C 2.569 178.745 176.117 0.098 0.000 1.100 347 I CA 0.833 62.175 61.300 0.071 0.000 1.374 347 I CB -1.463 36.571 38.000 0.057 0.000 1.057 347 I HN 0.222 nan 8.210 nan 0.000 0.413 348 V N 0.654 120.635 119.914 0.111 0.000 2.295 348 V HA -0.299 3.827 4.120 0.010 0.000 0.246 348 V C 2.647 178.820 176.094 0.132 0.000 1.049 348 V CA 2.055 64.439 62.300 0.140 0.000 1.024 348 V CB -1.055 30.828 31.823 0.100 0.000 0.648 348 V HN 0.492 nan 8.190 nan 0.000 0.447 349 H N 0.191 119.285 119.070 0.040 0.000 2.421 349 H HA -0.171 4.391 4.556 0.010 0.000 0.298 349 H C 2.348 177.688 175.328 0.020 0.000 1.087 349 H CA 2.043 58.106 56.048 0.025 0.000 1.330 349 H CB 0.194 29.963 29.762 0.011 0.000 1.388 349 H HN 0.609 nan 8.280 nan 0.000 0.526 350 E N 0.257 120.548 120.200 0.151 0.000 2.072 350 E HA -0.104 4.252 4.350 0.010 0.000 0.191 350 E C 2.508 179.103 176.600 -0.009 0.000 0.985 350 E CA 1.008 57.461 56.400 0.087 0.000 0.801 350 E CB 0.031 29.779 29.700 0.080 0.000 0.750 350 E HN 0.504 nan 8.360 nan 0.000 0.452 351 I N 1.356 121.921 120.570 -0.008 0.000 2.394 351 I HA -0.236 3.940 4.170 0.010 0.000 0.251 351 I C 1.747 177.798 176.117 -0.110 0.000 1.136 351 I CA 0.859 62.117 61.300 -0.071 0.000 1.425 351 I CB -0.194 37.771 38.000 -0.059 0.000 1.079 351 I HN 0.101 nan 8.210 nan 0.000 0.425 352 D N 0.453 120.799 120.400 -0.091 0.000 2.178 352 D HA -0.103 4.543 4.640 0.010 0.000 0.202 352 D C 2.359 178.563 176.300 -0.160 0.000 0.974 352 D CA 1.108 55.034 54.000 -0.124 0.000 0.841 352 D CB 0.011 40.719 40.800 -0.153 0.000 0.953 352 D HN 0.203 nan 8.370 nan 0.000 0.478 353 S N 0.803 116.387 115.700 -0.193 0.000 2.368 353 S HA -0.143 4.333 4.470 0.010 0.000 0.225 353 S C 2.129 176.686 174.600 -0.071 0.000 1.030 353 S CA 0.820 58.940 58.200 -0.134 0.000 0.999 353 S CB -0.119 63.026 63.200 -0.092 0.000 0.844 353 S HN 0.401 nan 8.310 nan 0.000 0.459 354 I N 0.271 120.798 120.570 -0.071 0.000 2.406 354 I HA 0.037 4.213 4.170 0.010 0.000 0.249 354 I C 1.783 177.866 176.117 -0.057 0.000 1.122 354 I CA 1.318 62.586 61.300 -0.052 0.000 1.431 354 I CB -0.465 37.503 38.000 -0.054 0.000 1.087 354 I HN 0.139 nan 8.210 nan 0.000 0.424 355 L N 1.426 122.582 121.223 -0.111 0.000 2.109 355 L HA 0.134 4.480 4.340 0.010 0.000 0.207 355 L C 2.002 178.847 176.870 -0.042 0.000 1.086 355 L CA 1.036 55.800 54.840 -0.126 0.000 0.760 355 L CB -1.223 40.677 42.059 -0.266 0.000 0.910 355 L HN 0.599 nan 8.230 nan 0.000 0.437 356 G N 1.209 109.984 108.800 -0.043 0.000 2.225 356 G HA2 -0.325 3.641 3.960 0.010 0.000 0.267 356 G HA3 -0.325 3.641 3.960 0.010 0.000 0.267 356 G C 0.264 175.180 174.900 0.026 0.000 1.024 356 G CA 0.747 45.845 45.100 -0.004 0.000 0.784 356 G HN 0.630 nan 8.290 nan 0.000 0.507 357 N N -0.546 118.159 118.700 0.008 0.000 2.365 357 N HA 0.110 4.856 4.740 0.010 0.000 0.257 357 N C 0.222 175.754 175.510 0.037 0.000 1.287 357 N CA -0.132 52.945 53.050 0.045 0.000 0.882 357 N CB 0.336 38.853 38.487 0.051 0.000 1.250 357 N HN 0.477 nan 8.380 nan 0.000 0.507 358 K N 2.759 123.154 120.400 -0.008 0.000 2.419 358 K HA 0.109 4.436 4.320 0.010 0.000 0.282 358 K C -1.936 174.609 176.600 -0.092 0.000 1.056 358 K CA -1.001 55.256 56.287 -0.049 0.000 1.035 358 K CB 0.480 32.907 32.500 -0.122 0.000 0.921 358 K HN 0.164 nan 8.250 nan 0.000 0.472 359 P HA -0.060 nan 4.420 nan 0.000 0.269 359 P C -1.185 176.061 177.300 -0.090 0.000 1.209 359 P CA 0.086 63.205 63.100 0.031 0.000 0.776 359 P CB 0.346 32.078 31.700 0.053 0.000 0.876 360 Y N 0.435 120.748 120.300 0.020 0.000 2.341 360 Y HA 0.419 4.976 4.550 0.010 0.000 0.340 360 Y C 1.592 177.499 175.900 0.012 0.000 0.997 360 Y CA 0.126 58.235 58.100 0.016 0.000 1.149 360 Y CB 0.339 38.808 38.460 0.016 0.000 1.171 360 Y HN 0.451 nan 8.280 nan 0.000 0.494 361 S N 0.000 115.752 115.700 0.086 0.000 2.498 361 S HA 0.000 4.476 4.470 0.010 0.000 0.327 361 S CA 0.000 58.236 58.200 0.059 0.000 1.107 361 S CB 0.000 63.211 63.200 0.018 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517