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 1gkx_1_A DATA FIRST_RESID 38 DATA SEQUENCE VRLTPTMMLY SGRSQDGSHL LKSGRYLQQE LPVRIAHRIK GFRSLPFIIG DATA SEQUENCE CNPTILHVHE LYIRAFQKLT DFPPIKDQAD EAQYCQLVRQ LLDDHKDVVT DATA SEQUENCE LLAEGLRESR KHIEDEKLVR YFLDKTLTSR LGIRMLATHH LALHEDKPDF DATA SEQUENCE VGIICTRLSP KKIIEKWVDF ARRLCEHKYG NAPRVRINGH VAARFPFIPM DATA SEQUENCE PLDYILPELL KNAMRATMES HLDTPYNVPD VVITIANNDV DLIIRISDRG DATA SEQUENCE GGIAHKDLDR VMDYHFXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXG DATA SEQUENCE FGLPTSRAYA EYLGGSLQLQ SLQGIGTDVY LRLRHIDGRE E 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 38 V HA 0.000 nan 4.120 nan 0.000 0.244 38 V C 0.000 176.141 176.094 0.078 0.000 1.182 38 V CA 0.000 62.384 62.300 0.140 0.000 1.235 38 V CB 0.000 31.855 31.823 0.053 0.000 1.184 39 R N 0.855 121.381 120.500 0.043 0.000 2.801 39 R HA 0.741 5.081 4.340 -0.000 0.000 0.273 39 R C -0.344 175.941 176.300 -0.025 0.000 1.080 39 R CA 0.151 56.248 56.100 -0.004 0.000 1.197 39 R CB 0.271 30.549 30.300 -0.037 0.000 1.109 39 R HN 0.319 nan 8.270 nan 0.000 0.535 40 L N -1.326 119.874 121.223 -0.039 0.000 2.257 40 L HA 0.689 5.029 4.340 -0.000 0.000 0.257 40 L C 0.342 177.164 176.870 -0.079 0.000 1.033 40 L CA -0.254 54.557 54.840 -0.048 0.000 0.835 40 L CB 2.347 44.389 42.059 -0.028 0.000 1.398 40 L HN 0.884 nan 8.230 nan 0.000 0.429 41 T N -2.776 111.724 114.554 -0.090 0.000 2.614 41 T HA 0.328 4.678 4.350 -0.000 0.000 0.244 41 T C -2.760 171.846 174.700 -0.158 0.000 1.305 41 T CA -0.443 61.572 62.100 -0.141 0.000 1.134 41 T CB 0.032 68.796 68.868 -0.172 0.000 1.967 41 T HN 0.206 nan 8.240 nan 0.000 0.425 42 P HA 0.282 nan 4.420 nan 0.000 0.245 42 P C 0.337 177.580 177.300 -0.096 0.000 1.740 42 P CA 0.358 63.320 63.100 -0.230 0.000 1.125 42 P CB -0.430 31.018 31.700 -0.419 0.000 1.747 43 T N -1.087 113.443 114.554 -0.040 0.000 8.547 43 T HA -0.295 4.055 4.350 -0.000 0.000 0.354 43 T C 0.344 175.077 174.700 0.056 0.000 1.814 43 T CA 1.396 63.511 62.100 0.026 0.000 2.663 43 T CB -2.623 66.277 68.868 0.052 0.000 2.776 43 T HN 0.501 nan 8.240 nan 0.000 1.256 44 M N -0.154 119.450 119.600 0.008 0.000 2.367 44 M HA 0.765 5.245 4.480 -0.000 0.000 0.339 44 M C -0.239 176.075 176.300 0.023 0.000 1.177 44 M CA -0.922 54.416 55.300 0.064 0.000 1.068 44 M CB 1.510 34.136 32.600 0.044 0.000 1.602 44 M HN 0.146 nan 8.290 nan 0.000 0.457 45 M N 4.008 123.625 119.600 0.028 0.000 2.259 45 M HA 0.503 4.983 4.480 -0.000 0.000 0.304 45 M C -1.591 174.577 176.300 -0.220 0.000 1.019 45 M CA -0.500 54.722 55.300 -0.129 0.000 0.922 45 M CB 2.501 34.959 32.600 -0.236 0.000 1.600 45 M HN 0.745 nan 8.290 nan 0.000 0.433 46 L N 3.893 125.026 121.223 -0.150 0.000 2.282 46 L HA 0.486 4.826 4.340 -0.000 0.000 0.288 46 L C -0.818 176.146 176.870 0.157 0.000 1.033 46 L CA -0.648 54.096 54.840 -0.160 0.000 0.807 46 L CB 0.681 42.381 42.059 -0.598 0.000 1.209 46 L HN 0.620 nan 8.230 nan 0.000 0.423 47 Y N 1.388 121.849 120.300 0.267 0.000 2.301 47 Y HA 0.270 4.820 4.550 -0.000 0.000 0.325 47 Y C 0.680 176.720 175.900 0.234 0.000 1.203 47 Y CA -0.544 57.658 58.100 0.172 0.000 1.255 47 Y CB 1.951 40.468 38.460 0.094 0.000 1.232 47 Y HN 0.493 nan 8.280 nan 0.000 0.501 48 S N 1.883 117.747 115.700 0.272 0.000 2.775 48 S HA 0.693 5.163 4.470 -0.000 0.000 0.277 48 S C -0.561 174.069 174.600 0.049 0.000 1.156 48 S CA -0.360 57.932 58.200 0.154 0.000 1.081 48 S CB 0.531 63.804 63.200 0.123 0.000 1.054 48 S HN 0.977 nan 8.310 nan 0.000 0.482 49 G N 2.552 111.358 108.800 0.011 0.000 2.788 49 G HA2 0.516 4.476 3.960 -0.000 0.000 0.293 49 G HA3 0.516 4.476 3.960 -0.000 0.000 0.293 49 G C -1.099 173.680 174.900 -0.201 0.000 1.392 49 G CA -1.072 43.990 45.100 -0.063 0.000 0.810 49 G HN 0.853 nan 8.290 nan 0.000 0.508 50 R N 0.346 120.757 120.500 -0.149 0.000 2.474 50 R HA 0.305 4.645 4.340 -0.000 0.000 0.339 50 R C 0.587 176.710 176.300 -0.295 0.000 1.033 50 R CA 0.331 56.329 56.100 -0.170 0.000 0.997 50 R CB 0.549 30.804 30.300 -0.075 0.000 0.963 50 R HN 0.305 nan 8.270 nan 0.000 0.438 51 S N 1.873 117.290 115.700 -0.471 0.000 2.074 51 S HA -0.115 4.355 4.470 -0.000 0.000 0.169 51 S C 0.963 175.519 174.600 -0.073 0.000 1.394 51 S CA 1.044 58.947 58.200 -0.495 0.000 1.971 51 S CB 0.127 63.097 63.200 -0.383 0.000 0.449 51 S HN 0.951 nan 8.310 nan 0.000 0.364 52 Q N 0.429 120.219 119.800 -0.016 0.000 2.070 52 Q HA -0.250 4.090 4.340 -0.000 0.000 0.177 52 Q C 0.927 176.958 176.000 0.052 0.000 2.921 52 Q CA 2.675 58.487 55.803 0.016 0.000 0.206 52 Q CB -1.998 26.736 28.738 -0.006 0.000 0.258 52 Q HN 0.676 nan 8.270 nan 0.000 0.373 53 D N -0.513 119.924 120.400 0.060 0.000 2.224 53 D HA 0.033 4.673 4.640 -0.000 0.000 0.205 53 D C 1.267 177.627 176.300 0.100 0.000 0.965 53 D CA 2.120 56.160 54.000 0.068 0.000 0.852 53 D CB -0.425 40.408 40.800 0.055 0.000 0.947 53 D HN 0.892 nan 8.370 nan 0.000 0.494 54 G N 0.476 109.386 108.800 0.183 0.000 2.136 54 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.242 54 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.242 54 G C 1.012 175.963 174.900 0.084 0.000 0.989 54 G CA 1.073 46.275 45.100 0.171 0.000 0.682 54 G HN 0.409 nan 8.290 nan 0.000 0.522 55 S N 0.294 116.089 115.700 0.159 0.000 2.406 55 S HA -0.121 4.349 4.470 -0.000 0.000 0.228 55 S C 2.306 176.953 174.600 0.078 0.000 1.020 55 S CA 1.632 59.887 58.200 0.091 0.000 0.965 55 S CB -0.391 62.857 63.200 0.080 0.000 0.798 55 S HN 0.924 nan 8.310 nan 0.000 0.488 56 H N 1.131 120.198 119.070 -0.005 0.000 2.457 56 H HA 0.062 4.618 4.556 -0.000 0.000 0.294 56 H C 1.962 177.303 175.328 0.021 0.000 1.064 56 H CA 1.132 57.174 56.048 -0.010 0.000 1.330 56 H CB -0.874 28.869 29.762 -0.032 0.000 1.395 56 H HN 0.430 nan 8.280 nan 0.000 0.541 57 L N 0.256 121.096 121.223 -0.639 0.000 2.291 57 L HA -0.034 4.306 4.340 -0.000 0.000 0.214 57 L C 2.560 179.422 176.870 -0.014 0.000 1.120 57 L CA 0.475 55.058 54.840 -0.429 0.000 0.799 57 L CB -0.162 41.611 42.059 -0.477 0.000 0.925 57 L HN 0.188 nan 8.230 nan 0.000 0.446 58 L N -0.763 120.462 121.223 0.004 0.000 2.202 58 L HA -0.073 4.267 4.340 -0.000 0.000 0.205 58 L C 2.414 179.343 176.870 0.098 0.000 1.083 58 L CA 0.761 55.640 54.840 0.065 0.000 0.790 58 L CB -0.257 41.827 42.059 0.041 0.000 0.942 58 L HN 0.140 nan 8.230 nan 0.000 0.452 59 K N -0.554 119.909 120.400 0.106 0.000 2.148 59 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 59 K C 2.360 179.159 176.600 0.333 0.000 1.050 59 K CA 1.273 57.651 56.287 0.152 0.000 0.942 59 K CB -0.040 32.494 32.500 0.057 0.000 0.724 59 K HN 0.095 nan 8.250 nan 0.000 0.446 60 S N 0.215 116.138 115.700 0.371 0.000 2.362 60 S HA -0.043 4.427 4.470 -0.000 0.000 0.221 60 S C 2.111 176.903 174.600 0.319 0.000 1.032 60 S CA 1.161 59.661 58.200 0.500 0.000 0.973 60 S CB -0.340 63.145 63.200 0.475 0.000 0.849 60 S HN 0.425 nan 8.310 nan 0.000 0.465 61 G N 1.660 110.600 108.800 0.233 0.000 2.446 61 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 61 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 61 G C 1.598 176.389 174.900 -0.183 0.000 1.168 61 G CA 0.506 45.502 45.100 -0.174 0.000 0.771 61 G HN 0.522 nan 8.290 nan 0.000 0.551 62 R N -1.117 119.361 120.500 -0.036 0.000 2.152 62 R HA -0.082 4.258 4.340 -0.000 0.000 0.232 62 R C 2.260 178.563 176.300 0.006 0.000 1.117 62 R CA 1.230 57.301 56.100 -0.049 0.000 0.981 62 R CB -0.412 29.904 30.300 0.028 0.000 0.870 62 R HN 0.557 nan 8.270 nan 0.000 0.451 63 Y N 1.090 121.376 120.300 -0.024 0.000 2.206 63 Y HA -0.136 4.414 4.550 -0.000 0.000 0.292 63 Y C 2.026 177.882 175.900 -0.075 0.000 1.123 63 Y CA 0.978 59.066 58.100 -0.020 0.000 1.142 63 Y CB -0.316 38.137 38.460 -0.011 0.000 1.006 63 Y HN -0.063 nan 8.280 nan 0.000 0.518 64 L N 1.000 122.138 121.223 -0.142 0.000 2.079 64 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 64 L C 2.476 179.240 176.870 -0.177 0.000 1.081 64 L CA 2.243 56.964 54.840 -0.199 0.000 0.752 64 L CB -0.968 41.012 42.059 -0.132 0.000 0.896 64 L HN 0.478 nan 8.230 nan 0.000 0.433 65 Q N -1.622 118.015 119.800 -0.272 0.000 2.167 65 Q HA -0.202 4.138 4.340 -0.000 0.000 0.202 65 Q C 1.981 177.877 176.000 -0.173 0.000 0.970 65 Q CA 1.304 56.920 55.803 -0.312 0.000 0.855 65 Q CB 0.075 28.463 28.738 -0.582 0.000 0.911 65 Q HN 0.602 nan 8.270 nan 0.000 0.438 66 Q N 0.054 119.742 119.800 -0.187 0.000 2.062 66 Q HA -0.137 4.203 4.340 -0.000 0.000 0.196 66 Q C 1.780 177.684 176.000 -0.160 0.000 0.967 66 Q CA 1.153 56.872 55.803 -0.141 0.000 0.832 66 Q CB -0.116 28.553 28.738 -0.115 0.000 0.899 66 Q HN 0.307 nan 8.270 nan 0.000 0.442 67 E N 1.185 121.210 120.200 -0.292 0.000 2.047 67 E HA -0.063 4.287 4.350 -0.000 0.000 0.191 67 E C 2.144 178.678 176.600 -0.109 0.000 0.987 67 E CA 0.694 56.937 56.400 -0.262 0.000 0.799 67 E CB -0.272 29.125 29.700 -0.504 0.000 0.752 67 E HN 0.208 nan 8.360 nan 0.000 0.449 68 L N 0.416 121.588 121.223 -0.085 0.000 2.013 68 L HA -0.180 4.160 4.340 -0.000 0.000 0.212 68 L C -0.593 176.300 176.870 0.038 0.000 1.073 68 L CA 1.687 56.517 54.840 -0.016 0.000 0.753 68 L CB -1.624 40.426 42.059 -0.015 0.000 0.890 68 L HN 0.227 nan 8.230 nan 0.000 0.432 69 P HA -0.128 nan 4.420 nan 0.000 0.215 69 P C 1.972 179.402 177.300 0.218 0.000 1.153 69 P CA 1.122 64.293 63.100 0.118 0.000 0.853 69 P CB 0.069 31.761 31.700 -0.013 0.000 0.788 70 V N -0.097 119.859 119.914 0.070 0.000 2.343 70 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 70 V C 2.408 178.442 176.094 -0.100 0.000 1.051 70 V CA 1.868 64.136 62.300 -0.053 0.000 1.036 70 V CB -1.022 30.778 31.823 -0.039 0.000 0.654 70 V HN 0.067 nan 8.190 nan 0.000 0.451 71 R N -0.482 120.055 120.500 0.062 0.000 2.092 71 R HA -0.036 4.304 4.340 -0.000 0.000 0.231 71 R C 2.222 178.630 176.300 0.181 0.000 1.119 71 R CA 1.137 57.332 56.100 0.158 0.000 0.970 71 R CB -0.278 30.107 30.300 0.141 0.000 0.864 71 R HN 0.352 nan 8.270 nan 0.000 0.440 72 I N 0.794 121.482 120.570 0.197 0.000 2.315 72 I HA -0.175 3.995 4.170 -0.000 0.000 0.248 72 I C 2.456 178.699 176.117 0.210 0.000 1.117 72 I CA 1.193 62.670 61.300 0.296 0.000 1.404 72 I CB -1.254 36.950 38.000 0.340 0.000 1.071 72 I HN 0.144 nan 8.210 nan 0.000 0.419 73 A N 0.260 123.118 122.820 0.063 0.000 1.902 73 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 73 A C 2.159 179.688 177.584 -0.090 0.000 1.181 73 A CA 1.473 53.398 52.037 -0.186 0.000 0.623 73 A CB -0.925 17.904 19.000 -0.284 0.000 0.818 73 A HN 0.406 nan 8.150 nan 0.000 0.443 74 H N -0.857 118.235 119.070 0.036 0.000 2.387 74 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 74 H C 2.262 177.600 175.328 0.016 0.000 1.099 74 H CA 1.886 57.949 56.048 0.025 0.000 1.315 74 H CB -0.165 29.620 29.762 0.038 0.000 1.380 74 H HN 0.419 nan 8.280 nan 0.000 0.513 75 R N 0.567 121.163 120.500 0.160 0.000 2.090 75 R HA 0.006 4.346 4.340 -0.000 0.000 0.228 75 R C 2.530 178.879 176.300 0.082 0.000 1.110 75 R CA 0.537 56.671 56.100 0.057 0.000 0.973 75 R CB -0.415 29.895 30.300 0.017 0.000 0.869 75 R HN 0.257 nan 8.270 nan 0.000 0.440 76 I N 0.350 120.954 120.570 0.056 0.000 2.226 76 I HA -0.320 3.850 4.170 -0.000 0.000 0.245 76 I C 2.004 178.128 176.117 0.011 0.000 1.100 76 I CA 1.457 62.755 61.300 -0.004 0.000 1.374 76 I CB -0.264 37.702 38.000 -0.057 0.000 1.057 76 I HN 0.157 nan 8.210 nan 0.000 0.413 77 K N 0.836 121.250 120.400 0.022 0.000 2.063 77 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 77 K C 2.170 178.790 176.600 0.033 0.000 1.048 77 K CA 1.533 57.840 56.287 0.033 0.000 0.928 77 K CB -0.556 31.981 32.500 0.061 0.000 0.713 77 K HN 0.468 nan 8.250 nan 0.000 0.442 78 G N 0.598 109.423 108.800 0.042 0.000 2.476 78 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.218 78 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.218 78 G C 1.244 176.123 174.900 -0.036 0.000 1.164 78 G CA 0.884 45.995 45.100 0.019 0.000 0.768 78 G HN 0.177 nan 8.290 nan 0.000 0.560 79 F N 0.723 120.583 119.950 -0.150 0.000 2.234 79 F HA 0.100 4.627 4.527 -0.000 0.000 0.299 79 F C 2.911 178.560 175.800 -0.252 0.000 1.087 79 F CA 1.054 58.857 58.000 -0.328 0.000 1.340 79 F CB -0.058 38.446 39.000 -0.827 0.000 1.031 79 F HN -0.011 nan 8.300 nan 0.000 0.500 80 R N -0.304 120.201 120.500 0.010 0.000 2.148 80 R HA -0.083 4.257 4.340 -0.000 0.000 0.223 80 R C 2.117 178.435 176.300 0.030 0.000 1.088 80 R CA 1.407 57.548 56.100 0.068 0.000 0.985 80 R CB -0.431 29.913 30.300 0.074 0.000 0.880 80 R HN 0.295 nan 8.270 nan 0.000 0.451 81 S N -0.222 115.471 115.700 -0.012 0.000 2.575 81 S HA 0.080 4.550 4.470 -0.000 0.000 0.215 81 S C 0.635 175.193 174.600 -0.071 0.000 0.966 81 S CA -0.393 57.793 58.200 -0.024 0.000 0.911 81 S CB 0.067 63.258 63.200 -0.016 0.000 0.780 81 S HN -0.014 nan 8.310 nan 0.000 0.514 82 L N 3.041 124.179 121.223 -0.141 0.000 2.483 82 L HA 0.391 4.731 4.340 -0.000 0.000 0.276 82 L C -2.362 174.433 176.870 -0.125 0.000 1.213 82 L CA -1.729 52.964 54.840 -0.244 0.000 0.843 82 L CB -0.397 41.407 42.059 -0.424 0.000 1.107 82 L HN 0.030 nan 8.230 nan 0.000 0.487 83 P HA -0.048 nan 4.420 nan 0.000 0.264 83 P C 0.466 177.758 177.300 -0.014 0.000 1.193 83 P CA 0.132 63.209 63.100 -0.038 0.000 0.763 83 P CB 0.227 31.898 31.700 -0.049 0.000 0.810 84 F N 4.870 124.779 119.950 -0.068 0.000 2.063 84 F HA -0.293 4.234 4.527 -0.000 0.000 0.298 84 F C 1.875 177.631 175.800 -0.074 0.000 1.105 84 F CA 1.771 59.736 58.000 -0.058 0.000 1.215 84 F CB -0.687 38.284 39.000 -0.049 0.000 0.972 84 F HN 0.259 nan 8.300 nan 0.000 0.483 85 I N 0.530 121.029 120.570 -0.118 0.000 2.151 85 I HA -0.316 3.854 4.170 -0.000 0.000 0.243 85 I C 2.174 178.113 176.117 -0.298 0.000 1.080 85 I CA 1.781 62.924 61.300 -0.261 0.000 1.339 85 I CB -0.612 37.293 38.000 -0.159 0.000 1.039 85 I HN 0.300 nan 8.210 nan 0.000 0.409 86 I N 0.209 120.659 120.570 -0.201 0.000 2.163 86 I HA -0.178 3.992 4.170 -0.000 0.000 0.240 86 I C 2.462 178.450 176.117 -0.215 0.000 1.081 86 I CA 1.450 62.640 61.300 -0.182 0.000 1.353 86 I CB -1.320 36.567 38.000 -0.188 0.000 1.054 86 I HN 0.356 nan 8.210 nan 0.000 0.407 87 G N -0.482 108.178 108.800 -0.233 0.000 2.586 87 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.215 87 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.215 87 G C 1.526 176.306 174.900 -0.200 0.000 1.128 87 G CA 0.467 45.471 45.100 -0.160 0.000 0.774 87 G HN 0.411 nan 8.290 nan 0.000 0.543 88 C N 0.121 119.198 119.300 -0.372 0.000 2.533 88 C HA 0.186 4.646 4.460 -0.000 0.000 0.272 88 C C 1.411 176.276 174.990 -0.208 0.000 1.371 88 C CA -1.044 57.737 59.018 -0.394 0.000 1.758 88 C CB -1.005 26.336 27.740 -0.664 0.000 1.972 88 C HN 0.534 nan 8.230 nan 0.000 0.522 89 N N 1.522 120.127 118.700 -0.159 0.000 2.357 89 N HA -0.053 4.687 4.740 -0.000 0.000 0.257 89 N C -1.694 173.790 175.510 -0.044 0.000 1.250 89 N CA -0.328 52.671 53.050 -0.085 0.000 0.862 89 N CB 0.997 39.446 38.487 -0.064 0.000 1.066 89 N HN 0.143 nan 8.380 nan 0.000 0.468 90 P HA -0.129 nan 4.420 nan 0.000 0.216 90 P C 1.063 178.384 177.300 0.035 0.000 1.157 90 P CA 1.803 64.901 63.100 -0.003 0.000 0.880 90 P CB 0.142 31.836 31.700 -0.009 0.000 0.791 91 T N -0.300 114.268 114.554 0.024 0.000 2.668 91 T HA -0.106 4.244 4.350 -0.000 0.000 0.262 91 T C 1.760 176.531 174.700 0.119 0.000 1.045 91 T CA 1.035 63.166 62.100 0.051 0.000 1.152 91 T CB -0.860 68.015 68.868 0.011 0.000 0.864 91 T HN -0.050 nan 8.240 nan 0.000 0.419 92 I N 1.138 121.763 120.570 0.092 0.000 2.194 92 I HA -0.126 4.044 4.170 -0.000 0.000 0.246 92 I C 2.390 178.620 176.117 0.189 0.000 1.093 92 I CA 1.153 62.550 61.300 0.161 0.000 1.355 92 I CB -1.247 36.801 38.000 0.081 0.000 1.046 92 I HN 0.208 nan 8.210 nan 0.000 0.413 93 L N 0.495 121.783 121.223 0.108 0.000 2.131 93 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 93 L C 2.709 179.609 176.870 0.051 0.000 1.092 93 L CA 1.839 56.718 54.840 0.065 0.000 0.759 93 L CB -1.004 41.054 42.059 -0.001 0.000 0.903 93 L HN 0.332 nan 8.230 nan 0.000 0.435 94 H N -1.200 117.873 119.070 0.005 0.000 2.299 94 H HA -0.091 4.465 4.556 -0.000 0.000 0.302 94 H C 2.116 177.442 175.328 -0.004 0.000 1.078 94 H CA 2.124 58.169 56.048 -0.005 0.000 1.323 94 H CB 0.090 29.854 29.762 0.003 0.000 1.381 94 H HN 0.214 nan 8.280 nan 0.000 0.498 95 V N 1.048 121.032 119.914 0.118 0.000 2.392 95 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 95 V C 2.515 178.499 176.094 -0.183 0.000 1.059 95 V CA 2.290 64.617 62.300 0.045 0.000 1.051 95 V CB -1.030 30.935 31.823 0.238 0.000 0.658 95 V HN 0.608 nan 8.190 nan 0.000 0.455 96 H N 0.201 118.986 119.070 -0.475 0.000 2.352 96 H HA -0.191 4.365 4.556 -0.000 0.000 0.299 96 H C 2.389 177.491 175.328 -0.377 0.000 1.097 96 H CA 1.794 57.362 56.048 -0.800 0.000 1.311 96 H CB 0.223 29.715 29.762 -0.449 0.000 1.377 96 H HN 0.556 nan 8.280 nan 0.000 0.504 97 E N 0.066 120.177 120.200 -0.149 0.000 2.150 97 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 97 E C 2.124 178.652 176.600 -0.120 0.000 0.985 97 E CA 0.596 56.899 56.400 -0.161 0.000 0.814 97 E CB 0.120 29.694 29.700 -0.211 0.000 0.752 97 E HN 0.351 nan 8.360 nan 0.000 0.466 98 L N -0.107 121.010 121.223 -0.178 0.000 2.046 98 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 98 L C 1.990 178.854 176.870 -0.010 0.000 1.077 98 L CA 1.661 56.429 54.840 -0.119 0.000 0.747 98 L CB -0.650 41.246 42.059 -0.273 0.000 0.896 98 L HN 0.146 nan 8.230 nan 0.000 0.432 99 Y N -0.925 119.285 120.300 -0.150 0.000 2.224 99 Y HA -0.208 4.342 4.550 -0.000 0.000 0.289 99 Y C 2.441 178.384 175.900 0.071 0.000 1.146 99 Y CA 1.375 59.462 58.100 -0.022 0.000 1.182 99 Y CB -0.376 37.983 38.460 -0.169 0.000 0.983 99 Y HN 0.104 nan 8.280 nan 0.000 0.524 100 I N -0.547 120.129 120.570 0.177 0.000 2.202 100 I HA -0.314 3.856 4.170 -0.000 0.000 0.242 100 I C 2.385 178.599 176.117 0.162 0.000 1.091 100 I CA 1.371 62.767 61.300 0.160 0.000 1.368 100 I CB -0.312 37.736 38.000 0.079 0.000 1.058 100 I HN 0.093 nan 8.210 nan 0.000 0.410 101 R N 0.451 121.003 120.500 0.088 0.000 2.115 101 R HA -0.102 4.238 4.340 -0.000 0.000 0.230 101 R C 2.385 178.718 176.300 0.055 0.000 1.111 101 R CA 1.268 57.404 56.100 0.059 0.000 0.976 101 R CB -0.322 29.986 30.300 0.014 0.000 0.870 101 R HN 0.372 nan 8.270 nan 0.000 0.445 102 A N 0.562 123.426 122.820 0.072 0.000 1.898 102 A HA -0.182 4.138 4.320 -0.000 0.000 0.216 102 A C 1.902 179.515 177.584 0.049 0.000 1.181 102 A CA 0.976 53.015 52.037 0.003 0.000 0.620 102 A CB -0.582 18.404 19.000 -0.023 0.000 0.819 102 A HN 0.363 nan 8.150 nan 0.000 0.442 103 F N 0.887 120.845 119.950 0.012 0.000 2.134 103 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 103 F C 2.475 178.288 175.800 0.021 0.000 1.097 103 F CA 2.154 60.169 58.000 0.025 0.000 1.264 103 F CB -0.334 38.697 39.000 0.051 0.000 1.001 103 F HN 0.330 nan 8.300 nan 0.000 0.479 104 Q N 0.325 120.166 119.800 0.069 0.000 2.020 104 Q HA -0.228 4.112 4.340 -0.000 0.000 0.202 104 Q C 2.214 178.167 176.000 -0.079 0.000 0.982 104 Q CA 2.021 57.817 55.803 -0.012 0.000 0.838 104 Q CB -0.335 28.439 28.738 0.061 0.000 0.899 104 Q HN 0.409 nan 8.270 nan 0.000 0.423 105 K N 0.559 120.932 120.400 -0.046 0.000 2.063 105 K HA -0.151 4.169 4.320 -0.000 0.000 0.208 105 K C 2.100 178.682 176.600 -0.031 0.000 1.048 105 K CA 1.123 57.390 56.287 -0.032 0.000 0.928 105 K CB -0.178 32.294 32.500 -0.048 0.000 0.713 105 K HN 0.174 nan 8.250 nan 0.000 0.442 106 L N 0.343 121.502 121.223 -0.106 0.000 2.093 106 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 106 L C 2.272 179.082 176.870 -0.100 0.000 1.085 106 L CA 1.151 55.938 54.840 -0.088 0.000 0.755 106 L CB -0.511 41.462 42.059 -0.142 0.000 0.904 106 L HN 0.184 nan 8.230 nan 0.000 0.435 107 T N -1.336 113.044 114.554 -0.290 0.000 2.951 107 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 107 T C 1.282 175.920 174.700 -0.104 0.000 1.073 107 T CA 1.002 62.928 62.100 -0.290 0.000 1.134 107 T CB -0.143 68.419 68.868 -0.510 0.000 0.884 107 T HN 0.262 nan 8.240 nan 0.000 0.479 108 D N 0.283 120.652 120.400 -0.051 0.000 2.234 108 D HA 0.084 4.724 4.640 -0.000 0.000 0.205 108 D C 0.397 176.716 176.300 0.032 0.000 0.962 108 D CA 0.163 54.158 54.000 -0.008 0.000 0.855 108 D CB -0.286 40.513 40.800 -0.001 0.000 0.951 108 D HN 0.311 nan 8.370 nan 0.000 0.500 109 F N 2.974 122.905 119.950 -0.032 0.000 2.578 109 F HA 0.128 4.655 4.527 -0.000 0.000 0.376 109 F C -1.648 174.140 175.800 -0.020 0.000 1.085 109 F CA -1.760 56.246 58.000 0.010 0.000 1.260 109 F CB 0.433 39.501 39.000 0.114 0.000 1.095 109 F HN -0.132 nan 8.300 nan 0.000 0.573 110 P HA 0.186 nan 4.420 nan 0.000 0.274 110 P C -2.788 174.491 177.300 -0.034 0.000 1.237 110 P CA -1.540 61.464 63.100 -0.162 0.000 0.793 110 P CB 0.138 31.689 31.700 -0.249 0.000 0.977 111 P HA 0.089 nan 4.420 nan 0.000 0.264 111 P C 0.098 177.396 177.300 -0.003 0.000 1.183 111 P CA 0.522 63.612 63.100 -0.017 0.000 0.763 111 P CB 0.105 31.789 31.700 -0.026 0.000 0.807 112 I N 3.649 124.214 120.570 -0.009 0.000 2.517 112 I HA -0.042 4.128 4.170 -0.000 0.000 0.285 112 I C 1.430 177.552 176.117 0.009 0.000 1.106 112 I CA 0.558 61.869 61.300 0.018 0.000 1.402 112 I CB 0.613 38.590 38.000 -0.038 0.000 1.399 112 I HN 0.351 nan 8.210 nan 0.000 0.535 113 K N 3.542 123.953 120.400 0.019 0.000 2.387 113 K HA 0.112 4.432 4.320 -0.000 0.000 0.197 113 K C -0.422 176.191 176.600 0.022 0.000 1.127 113 K CA 0.485 56.779 56.287 0.012 0.000 0.950 113 K CB 0.301 32.802 32.500 0.001 0.000 1.017 113 K HN 0.793 nan 8.250 nan 0.000 0.519 114 D N -2.294 118.125 120.400 0.033 0.000 2.636 114 D HA 0.125 4.765 4.640 -0.000 0.000 0.275 114 D C 0.435 176.769 176.300 0.056 0.000 1.130 114 D CA -0.619 53.404 54.000 0.037 0.000 1.031 114 D CB 0.351 41.168 40.800 0.029 0.000 1.451 114 D HN -0.251 nan 8.370 nan 0.000 0.505 115 Q N -0.385 119.448 119.800 0.054 0.000 2.291 115 Q HA -0.095 4.245 4.340 -0.000 0.000 0.206 115 Q C 1.787 177.833 176.000 0.076 0.000 0.976 115 Q CA 1.448 57.292 55.803 0.069 0.000 0.875 115 Q CB -0.234 28.539 28.738 0.058 0.000 0.927 115 Q HN 0.636 nan 8.270 nan 0.000 0.450 116 A N 1.769 124.626 122.820 0.063 0.000 1.898 116 A HA -0.188 4.132 4.320 -0.000 0.000 0.216 116 A C 1.684 179.330 177.584 0.103 0.000 1.181 116 A CA 1.557 53.632 52.037 0.063 0.000 0.620 116 A CB -0.194 18.831 19.000 0.041 0.000 0.819 116 A HN 0.214 nan 8.150 nan 0.000 0.442 117 D N -0.477 119.995 120.400 0.121 0.000 2.097 117 D HA -0.139 4.501 4.640 -0.000 0.000 0.197 117 D C 1.909 178.385 176.300 0.294 0.000 0.984 117 D CA 1.181 55.312 54.000 0.218 0.000 0.826 117 D CB -0.411 40.494 40.800 0.175 0.000 0.973 117 D HN 0.471 nan 8.370 nan 0.000 0.460 118 E N 1.457 121.774 120.200 0.196 0.000 2.086 118 E HA -0.224 4.126 4.350 -0.000 0.000 0.200 118 E C 1.956 178.688 176.600 0.219 0.000 1.012 118 E CA 1.382 57.904 56.400 0.204 0.000 0.812 118 E CB -0.139 29.674 29.700 0.188 0.000 0.743 118 E HN 0.149 nan 8.360 nan 0.000 0.453 119 A N 1.117 124.027 122.820 0.151 0.000 1.908 119 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 119 A C 2.156 179.785 177.584 0.075 0.000 1.181 119 A CA 1.710 53.786 52.037 0.065 0.000 0.627 119 A CB -0.463 18.546 19.000 0.016 0.000 0.818 119 A HN 0.246 nan 8.150 nan 0.000 0.445 120 Q N -1.712 118.184 119.800 0.160 0.000 2.079 120 Q HA -0.161 4.179 4.340 -0.000 0.000 0.200 120 Q C 1.911 177.951 176.000 0.067 0.000 0.974 120 Q CA 1.611 57.530 55.803 0.194 0.000 0.840 120 Q CB -0.670 28.292 28.738 0.373 0.000 0.898 120 Q HN 0.830 nan 8.270 nan 0.000 0.430 121 Y N 0.611 120.797 120.300 -0.190 0.000 2.256 121 Y HA -0.257 4.293 4.550 -0.000 0.000 0.288 121 Y C 2.333 178.024 175.900 -0.348 0.000 1.155 121 Y CA 0.972 58.651 58.100 -0.701 0.000 1.203 121 Y CB -0.292 37.792 38.460 -0.626 0.000 0.980 121 Y HN 0.129 nan 8.280 nan 0.000 0.530 122 C N -0.017 119.220 119.300 -0.105 0.000 2.435 122 C HA -0.158 4.302 4.460 -0.000 0.000 0.279 122 C C 2.583 177.475 174.990 -0.164 0.000 1.321 122 C CA 0.852 59.819 59.018 -0.086 0.000 1.752 122 C CB -0.878 26.895 27.740 0.054 0.000 1.959 122 C HN 0.570 nan 8.230 nan 0.000 0.500 123 Q N 0.237 119.948 119.800 -0.149 0.000 2.123 123 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 123 Q C 2.248 178.134 176.000 -0.190 0.000 0.966 123 Q CA 0.889 56.616 55.803 -0.127 0.000 0.845 123 Q CB -0.596 28.105 28.738 -0.062 0.000 0.907 123 Q HN 0.693 nan 8.270 nan 0.000 0.439 124 L N 0.184 121.223 121.223 -0.307 0.000 1.976 124 L HA -0.167 4.173 4.340 -0.000 0.000 0.209 124 L C 2.213 178.849 176.870 -0.391 0.000 1.071 124 L CA 1.072 55.697 54.840 -0.359 0.000 0.746 124 L CB -0.329 41.394 42.059 -0.559 0.000 0.890 124 L HN 0.004 nan 8.230 nan 0.000 0.432 125 V N 0.369 119.964 119.914 -0.531 0.000 2.317 125 V HA -0.355 3.765 4.120 -0.000 0.000 0.251 125 V C 2.647 178.588 176.094 -0.255 0.000 1.065 125 V CA 2.202 64.252 62.300 -0.417 0.000 1.049 125 V CB -0.881 30.695 31.823 -0.412 0.000 0.651 125 V HN 0.489 nan 8.190 nan 0.000 0.450 126 R N -0.497 119.883 120.500 -0.200 0.000 2.115 126 R HA -0.190 4.150 4.340 -0.000 0.000 0.230 126 R C 2.422 178.642 176.300 -0.133 0.000 1.111 126 R CA 1.535 57.555 56.100 -0.132 0.000 0.976 126 R CB -0.325 29.918 30.300 -0.096 0.000 0.870 126 R HN 0.626 nan 8.270 nan 0.000 0.445 127 Q N 1.028 120.736 119.800 -0.154 0.000 2.079 127 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 127 Q C 2.112 178.005 176.000 -0.178 0.000 0.974 127 Q CA 1.091 56.812 55.803 -0.136 0.000 0.840 127 Q CB 0.082 28.744 28.738 -0.126 0.000 0.898 127 Q HN 0.343 nan 8.270 nan 0.000 0.430 128 L N 0.370 121.443 121.223 -0.250 0.000 1.994 128 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 128 L C 2.515 179.174 176.870 -0.352 0.000 1.071 128 L CA 1.045 55.658 54.840 -0.377 0.000 0.745 128 L CB -0.636 41.177 42.059 -0.410 0.000 0.892 128 L HN 0.304 nan 8.230 nan 0.000 0.431 129 L N -0.154 120.934 121.223 -0.224 0.000 2.081 129 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 129 L C 2.186 179.011 176.870 -0.074 0.000 1.080 129 L CA 1.566 56.329 54.840 -0.128 0.000 0.754 129 L CB -0.568 41.440 42.059 -0.085 0.000 0.893 129 L HN 0.354 nan 8.230 nan 0.000 0.433 130 D N -0.355 119.996 120.400 -0.081 0.000 2.162 130 D HA -0.174 4.466 4.640 -0.000 0.000 0.203 130 D C 1.731 178.023 176.300 -0.012 0.000 0.967 130 D CA 0.884 54.862 54.000 -0.036 0.000 0.840 130 D CB 0.144 40.920 40.800 -0.040 0.000 0.972 130 D HN 0.164 nan 8.370 nan 0.000 0.482 131 D N -0.852 119.520 120.400 -0.047 0.000 2.219 131 D HA -0.100 4.540 4.640 -0.000 0.000 0.205 131 D C 0.790 177.202 176.300 0.187 0.000 0.970 131 D CA 0.942 54.958 54.000 0.025 0.000 0.851 131 D CB -0.196 40.579 40.800 -0.042 0.000 0.943 131 D HN 0.560 nan 8.370 nan 0.000 0.488 132 H N -0.137 118.898 119.070 -0.058 0.000 2.507 132 H HA 0.110 4.666 4.556 -0.000 0.000 0.294 132 H C 1.652 176.974 175.328 -0.011 0.000 1.064 132 H CA -0.247 55.770 56.048 -0.053 0.000 1.138 132 H CB 0.588 30.273 29.762 -0.128 0.000 1.515 132 H HN 0.170 nan 8.280 nan 0.000 0.547 133 K N 0.183 120.650 120.400 0.112 0.000 2.148 133 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 133 K C 0.334 176.976 176.600 0.071 0.000 1.050 133 K CA 1.384 57.715 56.287 0.074 0.000 0.942 133 K CB 0.285 32.815 32.500 0.050 0.000 0.724 133 K HN 0.127 nan 8.250 nan 0.000 0.446 134 D N 1.068 121.513 120.400 0.075 0.000 2.424 134 D HA 0.071 4.711 4.640 -0.000 0.000 0.220 134 D C 1.402 177.744 176.300 0.070 0.000 1.150 134 D CA -0.026 54.010 54.000 0.061 0.000 0.831 134 D CB 0.849 41.679 40.800 0.049 0.000 0.981 134 D HN -0.008 nan 8.370 nan 0.000 0.500 135 V N 0.533 120.496 119.914 0.080 0.000 2.255 135 V HA -0.267 3.853 4.120 -0.000 0.000 0.247 135 V C 2.630 178.789 176.094 0.109 0.000 1.051 135 V CA 1.396 63.754 62.300 0.096 0.000 1.018 135 V CB -0.405 31.470 31.823 0.086 0.000 0.641 135 V HN 0.121 nan 8.190 nan 0.000 0.445 136 V N -0.333 119.634 119.914 0.088 0.000 2.332 136 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 136 V C 2.520 178.621 176.094 0.012 0.000 1.055 136 V CA 2.644 64.988 62.300 0.075 0.000 1.038 136 V CB -1.183 30.678 31.823 0.064 0.000 0.651 136 V HN 0.623 nan 8.190 nan 0.000 0.450 137 T N 0.413 114.963 114.554 -0.007 0.000 2.746 137 T HA -0.101 4.249 4.350 -0.000 0.000 0.267 137 T C 1.876 176.572 174.700 -0.006 0.000 1.039 137 T CA 1.503 63.579 62.100 -0.040 0.000 1.142 137 T CB -0.294 68.562 68.868 -0.021 0.000 0.866 137 T HN 0.320 nan 8.240 nan 0.000 0.444 138 L N 0.351 121.594 121.223 0.034 0.000 2.046 138 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 138 L C 2.482 179.393 176.870 0.070 0.000 1.077 138 L CA 1.040 55.910 54.840 0.049 0.000 0.747 138 L CB -0.614 41.500 42.059 0.092 0.000 0.896 138 L HN 0.237 nan 8.230 nan 0.000 0.432 139 L N -0.447 120.841 121.223 0.109 0.000 1.994 139 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 139 L C 2.950 179.865 176.870 0.077 0.000 1.071 139 L CA 1.304 56.226 54.840 0.136 0.000 0.745 139 L CB -0.816 41.358 42.059 0.191 0.000 0.892 139 L HN 0.275 nan 8.230 nan 0.000 0.431 140 A N 0.250 123.127 122.820 0.095 0.000 1.884 140 A HA -0.332 3.988 4.320 -0.000 0.000 0.219 140 A C 2.149 179.720 177.584 -0.021 0.000 1.197 140 A CA 2.318 54.432 52.037 0.129 0.000 0.637 140 A CB -0.718 18.287 19.000 0.008 0.000 0.827 140 A HN 0.470 nan 8.150 nan 0.000 0.450 141 E N -0.154 120.039 120.200 -0.012 0.000 2.085 141 E HA -0.088 4.262 4.350 -0.000 0.000 0.194 141 E C 1.971 178.526 176.600 -0.076 0.000 0.994 141 E CA 1.937 58.319 56.400 -0.030 0.000 0.801 141 E CB -0.881 28.810 29.700 -0.016 0.000 0.743 141 E HN 0.423 nan 8.360 nan 0.000 0.453 142 G N 0.443 109.208 108.800 -0.059 0.000 2.402 142 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.216 142 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.216 142 G C 1.612 176.417 174.900 -0.157 0.000 1.162 142 G CA 0.894 45.953 45.100 -0.067 0.000 0.777 142 G HN 0.305 nan 8.290 nan 0.000 0.539 143 L N -0.266 120.798 121.223 -0.265 0.000 2.156 143 L HA 0.051 4.391 4.340 -0.000 0.000 0.208 143 L C 2.898 179.329 176.870 -0.732 0.000 1.095 143 L CA 0.787 55.350 54.840 -0.462 0.000 0.770 143 L CB -0.367 41.384 42.059 -0.513 0.000 0.914 143 L HN 0.192 nan 8.230 nan 0.000 0.439 144 R N 0.847 120.853 120.500 -0.824 0.000 2.081 144 R HA -0.188 4.152 4.340 -0.000 0.000 0.235 144 R C 2.002 178.188 176.300 -0.190 0.000 1.131 144 R CA 1.674 57.460 56.100 -0.524 0.000 0.960 144 R CB -0.055 30.174 30.300 -0.117 0.000 0.856 144 R HN 0.429 nan 8.270 nan 0.000 0.436 145 E N -0.367 119.746 120.200 -0.145 0.000 2.204 145 E HA -0.069 4.281 4.350 -0.000 0.000 0.194 145 E C 1.077 177.646 176.600 -0.052 0.000 0.989 145 E CA 1.036 57.396 56.400 -0.066 0.000 0.824 145 E CB 0.174 29.850 29.700 -0.040 0.000 0.756 145 E HN 0.203 nan 8.360 nan 0.000 0.477 146 S N 0.538 116.191 115.700 -0.078 0.000 2.622 146 S HA 0.119 4.589 4.470 -0.000 0.000 0.236 146 S C 1.237 175.805 174.600 -0.054 0.000 0.956 146 S CA -0.243 57.963 58.200 0.009 0.000 0.971 146 S CB 0.251 63.446 63.200 -0.008 0.000 0.782 146 S HN 0.057 nan 8.310 nan 0.000 0.468 147 R N 2.762 123.208 120.500 -0.090 0.000 2.075 147 R HA 0.079 4.419 4.340 -0.000 0.000 0.232 147 R C 1.808 178.065 176.300 -0.072 0.000 1.126 147 R CA 1.557 57.645 56.100 -0.019 0.000 0.963 147 R CB -0.247 30.099 30.300 0.076 0.000 0.858 147 R HN 0.260 nan 8.270 nan 0.000 0.435 148 K N -0.753 119.514 120.400 -0.221 0.000 2.097 148 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 148 K C 1.580 178.000 176.600 -0.301 0.000 1.049 148 K CA 1.427 57.530 56.287 -0.305 0.000 0.933 148 K CB -0.194 32.029 32.500 -0.461 0.000 0.717 148 K HN 0.448 nan 8.250 nan 0.000 0.442 149 H N 0.264 119.333 119.070 -0.002 0.000 2.548 149 H HA 0.088 4.644 4.556 -0.000 0.000 0.265 149 H C 0.535 175.859 175.328 -0.007 0.000 0.969 149 H CA 0.128 56.171 56.048 -0.007 0.000 1.155 149 H CB 0.103 29.851 29.762 -0.023 0.000 1.394 149 H HN 0.014 nan 8.280 nan 0.000 0.570 150 I N 2.829 123.436 120.570 0.061 0.000 2.680 150 I HA -0.091 4.079 4.170 -0.000 0.000 0.286 150 I C 1.351 177.494 176.117 0.043 0.000 1.144 150 I CA 0.477 61.806 61.300 0.048 0.000 1.370 150 I CB 0.483 38.517 38.000 0.057 0.000 1.420 150 I HN 0.141 nan 8.210 nan 0.000 0.540 151 E N 3.802 124.024 120.200 0.037 0.000 2.045 151 E HA -0.030 4.320 4.350 -0.000 0.000 0.190 151 E C 0.457 177.067 176.600 0.017 0.000 0.968 151 E CA 0.877 57.293 56.400 0.027 0.000 0.813 151 E CB 0.161 29.875 29.700 0.024 0.000 0.780 151 E HN 0.531 nan 8.360 nan 0.000 0.455 152 D N 0.371 120.775 120.400 0.006 0.000 2.277 152 D HA 0.024 4.664 4.640 -0.000 0.000 0.249 152 D C 0.228 176.535 176.300 0.011 0.000 1.134 152 D CA 0.155 54.152 54.000 -0.005 0.000 0.863 152 D CB 1.012 41.794 40.800 -0.030 0.000 1.143 152 D HN 0.103 nan 8.370 nan 0.000 0.458 153 E N 2.532 122.745 120.200 0.021 0.000 2.158 153 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 153 E C 1.437 178.077 176.600 0.067 0.000 0.982 153 E CA 0.720 57.150 56.400 0.049 0.000 0.823 153 E CB 0.479 30.209 29.700 0.049 0.000 0.766 153 E HN 0.451 nan 8.360 nan 0.000 0.468 154 K N 0.854 121.272 120.400 0.030 0.000 2.007 154 K HA 0.002 4.322 4.320 -0.000 0.000 0.206 154 K C 1.245 177.867 176.600 0.036 0.000 1.047 154 K CA 0.508 56.817 56.287 0.036 0.000 0.937 154 K CB -0.082 32.309 32.500 -0.182 0.000 0.718 154 K HN 0.078 nan 8.250 nan 0.000 0.438 155 L N 2.201 123.385 121.223 -0.065 0.000 2.436 155 L HA -0.063 4.277 4.340 -0.000 0.000 0.244 155 L C 0.062 176.954 176.870 0.036 0.000 1.396 155 L CA 0.056 54.876 54.840 -0.032 0.000 1.217 155 L CB -0.018 41.993 42.059 -0.080 0.000 1.420 155 L HN 0.090 nan 8.230 nan 0.000 0.434 156 V N -0.301 119.688 119.914 0.125 0.000 3.320 156 V HA -0.108 4.012 4.120 -0.000 0.000 0.212 156 V C 1.797 177.961 176.094 0.116 0.000 1.635 156 V CA 0.082 62.453 62.300 0.119 0.000 1.018 156 V CB -0.008 31.870 31.823 0.092 0.000 1.035 156 V HN 0.553 nan 8.190 nan 0.000 0.480 157 R N -0.542 120.061 120.500 0.171 0.000 2.092 157 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 157 R C 2.112 178.487 176.300 0.125 0.000 1.119 157 R CA 2.080 58.278 56.100 0.164 0.000 0.970 157 R CB -0.138 30.311 30.300 0.248 0.000 0.864 157 R HN 0.575 nan 8.270 nan 0.000 0.440 158 Y N -0.825 119.482 120.300 0.012 0.000 2.263 158 Y HA -0.135 4.415 4.550 -0.000 0.000 0.292 158 Y C 1.838 177.713 175.900 -0.043 0.000 1.130 158 Y CA 0.962 59.059 58.100 -0.006 0.000 1.179 158 Y CB -0.508 37.956 38.460 0.008 0.000 0.998 158 Y HN 0.081 nan 8.280 nan 0.000 0.532 159 F N -0.077 119.872 119.950 -0.002 0.000 2.146 159 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 159 F C 1.854 177.530 175.800 -0.207 0.000 1.096 159 F CA 1.385 59.298 58.000 -0.145 0.000 1.275 159 F CB -0.497 38.381 39.000 -0.202 0.000 1.008 159 F HN -0.061 nan 8.300 nan 0.000 0.480 160 L N -0.293 120.740 121.223 -0.317 0.000 2.156 160 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 160 L C 2.019 178.671 176.870 -0.363 0.000 1.095 160 L CA 1.129 55.674 54.840 -0.491 0.000 0.770 160 L CB -0.697 40.858 42.059 -0.841 0.000 0.914 160 L HN 0.072 nan 8.230 nan 0.000 0.439 161 D N 0.143 120.404 120.400 -0.232 0.000 2.078 161 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 161 D C 2.106 178.291 176.300 -0.193 0.000 0.990 161 D CA 1.153 55.070 54.000 -0.138 0.000 0.827 161 D CB 0.031 40.739 40.800 -0.154 0.000 0.975 161 D HN -0.073 nan 8.370 nan 0.000 0.451 162 K N -0.030 120.234 120.400 -0.227 0.000 2.103 162 K HA -0.061 4.259 4.320 -0.000 0.000 0.207 162 K C 2.021 178.440 176.600 -0.302 0.000 1.048 162 K CA 1.268 57.415 56.287 -0.234 0.000 0.930 162 K CB -0.582 31.799 32.500 -0.198 0.000 0.716 162 K HN 0.050 nan 8.250 nan 0.000 0.444 163 T N 0.576 114.856 114.554 -0.456 0.000 2.770 163 T HA -0.059 4.291 4.350 -0.000 0.000 0.263 163 T C 1.424 176.010 174.700 -0.190 0.000 1.039 163 T CA 1.013 62.864 62.100 -0.415 0.000 1.142 163 T CB -0.105 68.352 68.868 -0.685 0.000 0.868 163 T HN -0.018 nan 8.240 nan 0.000 0.435 164 L N 1.543 122.670 121.223 -0.159 0.000 2.093 164 L HA -0.033 4.307 4.340 -0.000 0.000 0.208 164 L C 2.943 179.797 176.870 -0.027 0.000 1.085 164 L CA 1.717 56.544 54.840 -0.022 0.000 0.755 164 L CB -1.558 40.519 42.059 0.028 0.000 0.904 164 L HN 0.450 nan 8.230 nan 0.000 0.435 165 T N -3.663 110.788 114.554 -0.171 0.000 2.732 165 T HA -0.181 4.169 4.350 -0.000 0.000 0.261 165 T C 2.111 176.452 174.700 -0.598 0.000 1.040 165 T CA 1.318 63.125 62.100 -0.489 0.000 1.145 165 T CB -0.952 67.493 68.868 -0.704 0.000 0.866 165 T HN 0.351 nan 8.240 nan 0.000 0.427 166 S N 2.074 117.555 115.700 -0.364 0.000 2.387 166 S HA -0.248 4.222 4.470 -0.000 0.000 0.230 166 S C 2.298 176.854 174.600 -0.074 0.000 1.035 166 S CA 1.438 59.539 58.200 -0.164 0.000 1.014 166 S CB -0.706 62.473 63.200 -0.036 0.000 0.836 166 S HN 0.579 nan 8.310 nan 0.000 0.466 167 R N 0.006 120.472 120.500 -0.056 0.000 2.120 167 R HA 0.018 4.358 4.340 -0.000 0.000 0.234 167 R C 2.349 178.612 176.300 -0.061 0.000 1.123 167 R CA 1.330 57.433 56.100 0.005 0.000 0.975 167 R CB -0.383 29.944 30.300 0.045 0.000 0.866 167 R HN 0.528 nan 8.270 nan 0.000 0.446 168 L N -0.251 120.866 121.223 -0.176 0.000 2.068 168 L HA 0.149 4.489 4.340 -0.000 0.000 0.204 168 L C 2.117 178.925 176.870 -0.103 0.000 1.076 168 L CA 2.184 56.871 54.840 -0.255 0.000 0.753 168 L CB -0.932 40.774 42.059 -0.590 0.000 0.910 168 L HN 0.193 nan 8.230 nan 0.000 0.439 169 G N -0.100 108.681 108.800 -0.032 0.000 2.442 169 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 169 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 169 G C 1.649 176.594 174.900 0.076 0.000 1.141 169 G CA 1.276 46.470 45.100 0.157 0.000 0.763 169 G HN 0.470 nan 8.290 nan 0.000 0.554 170 I N -0.235 120.358 120.570 0.039 0.000 2.286 170 I HA -0.052 4.118 4.170 -0.000 0.000 0.245 170 I C 2.815 178.941 176.117 0.014 0.000 1.104 170 I CA 0.854 62.172 61.300 0.030 0.000 1.397 170 I CB -0.133 37.886 38.000 0.033 0.000 1.072 170 I HN 0.123 nan 8.210 nan 0.000 0.417 171 R N 0.838 121.337 120.500 -0.001 0.000 2.092 171 R HA -0.142 4.198 4.340 -0.000 0.000 0.231 171 R C 2.278 178.588 176.300 0.018 0.000 1.119 171 R CA 1.374 57.472 56.100 -0.002 0.000 0.970 171 R CB -0.061 30.227 30.300 -0.019 0.000 0.864 171 R HN 0.251 nan 8.270 nan 0.000 0.440 172 M N -0.115 119.495 119.600 0.017 0.000 2.132 172 M HA -0.146 4.334 4.480 -0.000 0.000 0.263 172 M C 1.954 178.302 176.300 0.080 0.000 1.065 172 M CA 1.098 56.419 55.300 0.034 0.000 1.122 172 M CB -0.149 32.455 32.600 0.007 0.000 1.365 172 M HN 0.161 nan 8.290 nan 0.000 0.411 173 L N 0.310 121.580 121.223 0.077 0.000 2.017 173 L HA -0.099 4.241 4.340 -0.000 0.000 0.208 173 L C 2.669 179.622 176.870 0.138 0.000 1.073 173 L CA 2.172 57.081 54.840 0.114 0.000 0.745 173 L CB -1.147 40.956 42.059 0.072 0.000 0.894 173 L HN 0.231 nan 8.230 nan 0.000 0.432 174 A N -1.735 121.131 122.820 0.077 0.000 1.858 174 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 174 A C 2.288 179.930 177.584 0.097 0.000 1.190 174 A CA 2.413 54.485 52.037 0.058 0.000 0.617 174 A CB -1.191 17.803 19.000 -0.010 0.000 0.827 174 A HN 0.448 nan 8.150 nan 0.000 0.443 175 T N -1.199 113.405 114.554 0.082 0.000 2.759 175 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 175 T C 1.869 176.643 174.700 0.123 0.000 1.042 175 T CA 1.945 64.094 62.100 0.081 0.000 1.140 175 T CB -0.446 68.460 68.868 0.063 0.000 0.864 175 T HN 0.743 nan 8.240 nan 0.000 0.455 176 H N 0.808 119.913 119.070 0.059 0.000 2.293 176 H HA -0.104 4.452 4.556 -0.000 0.000 0.300 176 H C 2.241 177.603 175.328 0.057 0.000 1.082 176 H CA 2.063 58.148 56.048 0.061 0.000 1.308 176 H CB -0.580 29.223 29.762 0.068 0.000 1.375 176 H HN 0.434 nan 8.280 nan 0.000 0.495 177 H N 0.448 119.488 119.070 -0.051 0.000 2.319 177 H HA -0.118 4.438 4.556 -0.000 0.000 0.299 177 H C 2.349 177.604 175.328 -0.121 0.000 1.092 177 H CA 1.893 57.865 56.048 -0.127 0.000 1.302 177 H CB -0.185 29.577 29.762 0.001 0.000 1.373 177 H HN 0.386 nan 8.280 nan 0.000 0.497 178 L N 0.217 121.478 121.223 0.063 0.000 2.046 178 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 178 L C 3.071 179.942 176.870 0.001 0.000 1.077 178 L CA 1.065 55.965 54.840 0.100 0.000 0.747 178 L CB -0.627 41.489 42.059 0.095 0.000 0.896 178 L HN 0.271 nan 8.230 nan 0.000 0.432 179 A N -0.140 122.645 122.820 -0.057 0.000 2.070 179 A HA -0.105 4.215 4.320 -0.000 0.000 0.220 179 A C 2.185 179.696 177.584 -0.122 0.000 1.159 179 A CA 1.016 53.014 52.037 -0.065 0.000 0.656 179 A CB -0.599 18.384 19.000 -0.029 0.000 0.800 179 A HN 0.398 nan 8.150 nan 0.000 0.453 180 L N -1.034 120.015 121.223 -0.290 0.000 2.456 180 L HA -0.120 4.220 4.340 -0.000 0.000 0.224 180 L C 2.099 178.808 176.870 -0.269 0.000 1.148 180 L CA 0.572 55.223 54.840 -0.314 0.000 0.825 180 L CB -0.509 41.255 42.059 -0.492 0.000 0.937 180 L HN 0.476 nan 8.230 nan 0.000 0.450 181 H N 0.153 119.157 119.070 -0.111 0.000 2.497 181 H HA 0.069 4.625 4.556 -0.000 0.000 0.282 181 H C 0.657 175.970 175.328 -0.025 0.000 1.003 181 H CA 0.241 56.251 56.048 -0.063 0.000 1.307 181 H CB 0.188 29.910 29.762 -0.067 0.000 1.437 181 H HN 0.533 nan 8.280 nan 0.000 0.544 182 E N 0.681 120.926 120.200 0.074 0.000 2.351 182 E HA 0.210 4.560 4.350 -0.000 0.000 0.255 182 E C -0.557 176.066 176.600 0.038 0.000 1.188 182 E CA -0.446 55.980 56.400 0.043 0.000 0.940 182 E CB 1.106 30.811 29.700 0.009 0.000 1.094 182 E HN -0.125 nan 8.360 nan 0.000 0.474 183 D N -0.071 120.350 120.400 0.036 0.000 2.772 183 D HA 0.161 4.801 4.640 -0.000 0.000 0.326 183 D C -1.148 175.185 176.300 0.056 0.000 1.207 183 D CA -0.398 53.630 54.000 0.047 0.000 0.777 183 D CB 0.039 40.864 40.800 0.041 0.000 1.169 183 D HN 0.257 nan 8.370 nan 0.000 0.506 184 K N 1.288 121.730 120.400 0.071 0.000 2.258 184 K HA 0.320 4.640 4.320 -0.000 0.000 0.264 184 K C -2.137 174.561 176.600 0.164 0.000 1.007 184 K CA -1.310 55.038 56.287 0.101 0.000 0.941 184 K CB 0.717 33.262 32.500 0.074 0.000 0.966 184 K HN 0.214 nan 8.250 nan 0.000 0.480 185 P HA 0.082 nan 4.420 nan 0.000 0.281 185 P C -0.991 176.402 177.300 0.155 0.000 1.252 185 P CA 0.058 63.232 63.100 0.123 0.000 0.778 185 P CB 0.747 32.494 31.700 0.079 0.000 0.895 186 D N -0.015 120.424 120.400 0.063 0.000 3.099 186 D HA -0.169 4.471 4.640 -0.000 0.000 0.213 186 D C -0.732 175.436 176.300 -0.221 0.000 1.121 186 D CA 1.130 55.085 54.000 -0.074 0.000 0.951 186 D CB -1.819 38.898 40.800 -0.137 0.000 1.102 186 D HN 0.387 nan 8.370 nan 0.000 0.423 187 F N -0.147 119.824 119.950 0.036 0.000 2.547 187 F HA 0.443 4.970 4.527 -0.000 0.000 0.316 187 F C 0.258 176.091 175.800 0.056 0.000 1.121 187 F CA -0.848 57.183 58.000 0.053 0.000 0.911 187 F CB 2.098 41.130 39.000 0.053 0.000 1.179 187 F HN -0.316 nan 8.300 nan 0.000 0.443 188 V N 4.412 124.488 119.914 0.271 0.000 2.235 188 V HA 0.598 4.718 4.120 -0.000 0.000 0.266 188 V C 0.511 176.796 176.094 0.319 0.000 1.055 188 V CA 0.294 62.722 62.300 0.213 0.000 0.844 188 V CB 0.086 32.006 31.823 0.162 0.000 1.097 188 V HN 1.122 nan 8.190 nan 0.000 0.453 189 G N 4.648 113.583 108.800 0.224 0.000 2.552 189 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 189 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 189 G C 0.641 175.747 174.900 0.343 0.000 1.174 189 G CA 0.406 45.608 45.100 0.170 0.000 0.955 189 G HN 1.067 nan 8.290 nan 0.000 0.546 190 I N -0.231 120.655 120.570 0.527 0.000 3.956 190 I HA 0.520 4.690 4.170 -0.000 0.000 0.333 190 I C 0.782 177.157 176.117 0.430 0.000 1.302 190 I CA -0.248 61.266 61.300 0.356 0.000 1.122 190 I CB 0.073 38.208 38.000 0.225 0.000 1.013 190 I HN 0.266 nan 8.210 nan 0.000 0.405 191 I N 2.542 123.329 120.570 0.362 0.000 2.379 191 I HA 0.093 4.263 4.170 -0.000 0.000 0.290 191 I C 0.124 176.303 176.117 0.103 0.000 1.063 191 I CA -0.368 61.047 61.300 0.192 0.000 1.351 191 I CB 0.906 38.967 38.000 0.102 0.000 1.410 191 I HN 0.273 nan 8.210 nan 0.000 0.505 192 C N 6.175 125.396 119.300 -0.131 0.000 2.415 192 C HA 0.194 4.654 4.460 -0.000 0.000 0.369 192 C C 1.936 176.760 174.990 -0.277 0.000 1.279 192 C CA -0.207 58.399 59.018 -0.686 0.000 1.886 192 C CB 0.076 27.408 27.740 -0.680 0.000 2.468 192 C HN 0.957 nan 8.230 nan 0.000 0.553 193 T N 1.723 116.118 114.554 -0.265 0.000 3.085 193 T HA -0.009 4.341 4.350 -0.000 0.000 0.263 193 T C 0.765 175.407 174.700 -0.097 0.000 1.127 193 T CA 0.573 62.608 62.100 -0.109 0.000 1.103 193 T CB -0.202 68.621 68.868 -0.074 0.000 0.921 193 T HN 0.901 nan 8.240 nan 0.000 0.510 194 R N 0.410 120.808 120.500 -0.169 0.000 2.640 194 R HA 0.496 4.836 4.340 -0.000 0.000 0.240 194 R C -0.773 175.386 176.300 -0.235 0.000 1.519 194 R CA -0.647 55.357 56.100 -0.160 0.000 1.570 194 R CB -0.602 29.626 30.300 -0.120 0.000 1.446 194 R HN 0.302 nan 8.270 nan 0.000 0.738 195 L N 1.417 122.471 121.223 -0.281 0.000 2.439 195 L HA 0.286 4.626 4.340 -0.000 0.000 0.269 195 L C -0.109 176.479 176.870 -0.471 0.000 1.179 195 L CA 0.106 54.765 54.840 -0.301 0.000 0.828 195 L CB 1.469 43.428 42.059 -0.166 0.000 1.106 195 L HN 0.488 nan 8.230 nan 0.000 0.467 196 S N 5.694 121.216 115.700 -0.296 0.000 2.520 196 S HA 0.465 4.935 4.470 -0.000 0.000 0.324 196 S C -1.514 172.977 174.600 -0.182 0.000 1.069 196 S CA -1.584 56.458 58.200 -0.263 0.000 1.121 196 S CB 1.080 64.196 63.200 -0.140 0.000 0.971 196 S HN 0.595 nan 8.310 nan 0.000 0.463 197 P HA -0.201 nan 4.420 nan 0.000 0.216 197 P C 1.255 178.553 177.300 -0.004 0.000 1.153 197 P CA 1.149 64.209 63.100 -0.067 0.000 0.858 197 P CB 0.183 31.886 31.700 0.004 0.000 0.789 198 K N 0.111 120.506 120.400 -0.009 0.000 2.026 198 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 198 K C 2.245 178.850 176.600 0.009 0.000 1.048 198 K CA 1.399 57.693 56.287 0.010 0.000 0.929 198 K CB -0.153 32.351 32.500 0.007 0.000 0.713 198 K HN -0.167 nan 8.250 nan 0.000 0.439 199 K N 0.956 121.348 120.400 -0.013 0.000 2.009 199 K HA -0.171 4.149 4.320 -0.000 0.000 0.210 199 K C 2.182 178.784 176.600 0.003 0.000 1.049 199 K CA 1.536 57.815 56.287 -0.013 0.000 0.929 199 K CB -0.522 31.961 32.500 -0.029 0.000 0.714 199 K HN 0.332 nan 8.250 nan 0.000 0.440 200 I N 0.799 121.389 120.570 0.033 0.000 2.315 200 I HA -0.241 3.929 4.170 -0.000 0.000 0.248 200 I C 2.095 178.313 176.117 0.170 0.000 1.117 200 I CA 0.931 62.290 61.300 0.098 0.000 1.404 200 I CB 0.042 38.152 38.000 0.183 0.000 1.071 200 I HN 0.074 nan 8.210 nan 0.000 0.419 201 I N 0.761 121.419 120.570 0.146 0.000 2.179 201 I HA -0.309 3.861 4.170 -0.000 0.000 0.242 201 I C 2.369 178.568 176.117 0.136 0.000 1.088 201 I CA 1.540 62.942 61.300 0.171 0.000 1.357 201 I CB -0.458 37.603 38.000 0.102 0.000 1.051 201 I HN 0.255 nan 8.210 nan 0.000 0.409 202 E N 0.789 121.028 120.200 0.065 0.000 2.085 202 E HA -0.301 4.049 4.350 -0.000 0.000 0.194 202 E C 2.154 178.758 176.600 0.007 0.000 0.994 202 E CA 1.193 57.615 56.400 0.036 0.000 0.801 202 E CB -0.219 29.487 29.700 0.010 0.000 0.743 202 E HN 0.382 nan 8.360 nan 0.000 0.453 203 K N 0.628 120.983 120.400 -0.074 0.000 2.020 203 K HA -0.206 4.114 4.320 -0.000 0.000 0.212 203 K C 1.768 178.215 176.600 -0.255 0.000 1.050 203 K CA 1.808 57.947 56.287 -0.247 0.000 0.929 203 K CB -0.239 31.978 32.500 -0.471 0.000 0.714 203 K HN 0.209 nan 8.250 nan 0.000 0.443 204 W N 0.447 121.793 121.300 0.078 0.000 2.519 204 W HA -0.068 4.592 4.660 -0.000 0.000 0.266 204 W C 2.040 178.658 176.519 0.165 0.000 1.253 204 W CA -0.089 57.329 57.345 0.123 0.000 1.274 204 W CB -0.104 29.393 29.460 0.061 0.000 1.114 204 W HN -0.108 nan 8.180 nan 0.000 0.596 205 V N 0.578 120.651 119.914 0.264 0.000 2.295 205 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 205 V C 1.624 177.807 176.094 0.147 0.000 1.049 205 V CA 2.323 64.728 62.300 0.175 0.000 1.024 205 V CB -0.783 31.100 31.823 0.100 0.000 0.648 205 V HN 0.002 nan 8.190 nan 0.000 0.447 206 D N -0.577 119.890 120.400 0.111 0.000 2.092 206 D HA -0.217 4.423 4.640 -0.000 0.000 0.193 206 D C 1.839 178.209 176.300 0.117 0.000 0.994 206 D CA 1.616 55.663 54.000 0.078 0.000 0.828 206 D CB -0.321 40.500 40.800 0.036 0.000 0.963 206 D HN 0.427 nan 8.370 nan 0.000 0.450 207 F N 1.354 121.326 119.950 0.036 0.000 2.043 207 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 207 F C 2.166 178.040 175.800 0.124 0.000 1.121 207 F CA 1.971 60.025 58.000 0.091 0.000 1.199 207 F CB -0.585 38.539 39.000 0.207 0.000 0.968 207 F HN -0.032 nan 8.300 nan 0.000 0.478 208 A N 0.683 123.616 122.820 0.189 0.000 1.902 208 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 208 A C 2.347 179.910 177.584 -0.034 0.000 1.181 208 A CA 1.739 53.797 52.037 0.034 0.000 0.623 208 A CB -0.786 18.325 19.000 0.185 0.000 0.818 208 A HN 0.503 nan 8.150 nan 0.000 0.443 209 R N -0.786 119.721 120.500 0.012 0.000 2.096 209 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 209 R C 2.469 178.760 176.300 -0.016 0.000 1.127 209 R CA 1.527 57.631 56.100 0.007 0.000 0.968 209 R CB -0.303 30.009 30.300 0.020 0.000 0.861 209 R HN 0.515 nan 8.270 nan 0.000 0.440 210 R N 0.577 121.042 120.500 -0.057 0.000 2.070 210 R HA -0.087 4.253 4.340 -0.000 0.000 0.233 210 R C 2.416 178.670 176.300 -0.076 0.000 1.137 210 R CA 1.283 57.346 56.100 -0.063 0.000 0.945 210 R CB -0.450 29.794 30.300 -0.094 0.000 0.845 210 R HN 0.180 nan 8.270 nan 0.000 0.430 211 L N -0.089 121.019 121.223 -0.192 0.000 2.079 211 L HA -0.288 4.052 4.340 -0.000 0.000 0.210 211 L C 2.798 179.661 176.870 -0.012 0.000 1.081 211 L CA 0.968 55.709 54.840 -0.165 0.000 0.752 211 L CB -0.488 41.408 42.059 -0.271 0.000 0.896 211 L HN 0.422 nan 8.230 nan 0.000 0.433 212 C N 0.314 119.630 119.300 0.026 0.000 2.453 212 C HA -0.134 4.326 4.460 -0.000 0.000 0.277 212 C C 2.688 177.782 174.990 0.174 0.000 1.262 212 C CA 0.934 60.039 59.018 0.147 0.000 1.718 212 C CB -0.564 27.244 27.740 0.112 0.000 2.031 212 C HN 0.507 nan 8.230 nan 0.000 0.480 213 E N -0.889 119.374 120.200 0.104 0.000 2.077 213 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 213 E C 2.067 178.715 176.600 0.079 0.000 0.989 213 E CA 1.309 57.764 56.400 0.093 0.000 0.800 213 E CB -0.541 29.195 29.700 0.060 0.000 0.746 213 E HN 0.750 nan 8.360 nan 0.000 0.452 214 H N 0.997 120.055 119.070 -0.020 0.000 2.489 214 H HA -0.077 4.479 4.556 -0.000 0.000 0.293 214 H C 1.874 177.152 175.328 -0.082 0.000 1.066 214 H CA 1.532 57.553 56.048 -0.044 0.000 1.305 214 H CB 0.383 30.112 29.762 -0.055 0.000 1.386 214 H HN -0.046 nan 8.280 nan 0.000 0.551 215 K N -0.530 119.867 120.400 -0.004 0.000 2.335 215 K HA 0.002 4.322 4.320 -0.000 0.000 0.195 215 K C 0.619 176.936 176.600 -0.471 0.000 1.058 215 K CA 0.670 56.809 56.287 -0.245 0.000 0.988 215 K CB 0.076 32.388 32.500 -0.313 0.000 0.880 215 K HN 0.215 nan 8.250 nan 0.000 0.513 216 Y N -1.842 118.453 120.300 -0.008 0.000 2.448 216 Y HA 0.305 4.855 4.550 -0.000 0.000 0.257 216 Y C 1.173 177.066 175.900 -0.012 0.000 1.089 216 Y CA -0.037 58.056 58.100 -0.012 0.000 1.245 216 Y CB 1.799 40.253 38.460 -0.010 0.000 1.282 216 Y HN 0.165 nan 8.280 nan 0.000 0.529 217 G N 0.935 109.798 108.800 0.104 0.000 2.194 217 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.236 217 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.236 217 G C -0.110 174.839 174.900 0.081 0.000 0.987 217 G CA 0.346 45.486 45.100 0.068 0.000 0.635 217 G HN 0.429 nan 8.290 nan 0.000 0.520 218 N N -0.726 118.035 118.700 0.103 0.000 3.116 218 N HA 0.792 5.532 4.740 -0.000 0.000 0.244 218 N C -1.075 174.468 175.510 0.055 0.000 1.485 218 N CA 0.833 53.922 53.050 0.065 0.000 0.884 218 N CB 0.989 39.506 38.487 0.050 0.000 1.415 218 N HN 1.377 nan 8.380 nan 0.000 0.524 219 A N 0.565 123.393 122.820 0.014 0.000 2.594 219 A HA 0.744 5.064 4.320 -0.000 0.000 0.295 219 A C -2.964 174.596 177.584 -0.041 0.000 1.071 219 A CA -1.092 50.938 52.037 -0.011 0.000 0.685 219 A CB 1.321 20.330 19.000 0.015 0.000 1.285 219 A HN 0.500 nan 8.150 nan 0.000 0.405 220 P HA 0.351 nan 4.420 nan 0.000 0.275 220 P C -0.295 176.978 177.300 -0.044 0.000 1.227 220 P CA -0.147 62.904 63.100 -0.081 0.000 0.781 220 P CB 0.522 32.156 31.700 -0.110 0.000 0.906 221 R N 0.923 121.400 120.500 -0.038 0.000 2.649 221 R HA 0.468 4.808 4.340 -0.000 0.000 0.270 221 R C -0.573 175.714 176.300 -0.021 0.000 1.105 221 R CA -0.592 55.496 56.100 -0.020 0.000 1.193 221 R CB 0.409 30.700 30.300 -0.015 0.000 1.120 221 R HN 0.240 nan 8.270 nan 0.000 0.561 222 V N 2.322 122.231 119.914 -0.009 0.000 2.531 222 V HA 0.352 4.472 4.120 -0.000 0.000 0.301 222 V C -0.177 175.914 176.094 -0.005 0.000 1.034 222 V CA -0.723 61.572 62.300 -0.008 0.000 0.865 222 V CB 1.721 33.548 31.823 0.008 0.000 0.995 222 V HN 0.652 nan 8.190 nan 0.000 0.424 223 R N 4.659 125.152 120.500 -0.012 0.000 2.540 223 R HA 0.730 5.070 4.340 -0.000 0.000 0.287 223 R C -1.141 175.154 176.300 -0.009 0.000 0.980 223 R CA -0.678 55.416 56.100 -0.009 0.000 0.966 223 R CB 2.155 32.447 30.300 -0.013 0.000 1.106 223 R HN 0.560 nan 8.270 nan 0.000 0.480 224 I N 2.820 123.388 120.570 -0.003 0.000 2.447 224 I HA 0.231 4.401 4.170 -0.000 0.000 0.287 224 I C -0.609 175.507 176.117 -0.002 0.000 1.023 224 I CA -0.833 60.466 61.300 -0.002 0.000 1.083 224 I CB 1.751 39.757 38.000 0.009 0.000 1.245 224 I HN 0.730 nan 8.210 nan 0.000 0.434 225 N N 4.146 122.840 118.700 -0.011 0.000 3.091 225 N HA 0.908 5.648 4.740 -0.000 0.000 0.329 225 N C 0.144 175.642 175.510 -0.020 0.000 1.430 225 N CA -0.127 52.916 53.050 -0.011 0.000 0.755 225 N CB 1.159 39.635 38.487 -0.018 0.000 1.626 225 N HN 0.766 nan 8.380 nan 0.000 0.614 226 G N -0.989 107.793 108.800 -0.031 0.000 2.481 226 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.230 226 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.230 226 G C -0.778 174.132 174.900 0.016 0.000 1.210 226 G CA -0.180 44.866 45.100 -0.090 0.000 0.936 226 G HN 0.927 nan 8.290 nan 0.000 0.583 227 H N 1.692 120.782 119.070 0.032 0.000 3.319 227 H HA 0.239 4.795 4.556 -0.000 0.000 0.213 227 H C 2.133 177.487 175.328 0.044 0.000 1.782 227 H CA 0.057 56.131 56.048 0.044 0.000 1.339 227 H CB -0.158 29.642 29.762 0.064 0.000 1.651 227 H HN 0.715 nan 8.280 nan 0.000 0.622 228 V N -1.701 118.292 119.914 0.132 0.000 3.026 228 V HA -0.137 3.983 4.120 -0.000 0.000 0.265 228 V C 1.801 177.928 176.094 0.055 0.000 1.121 228 V CA 1.630 63.974 62.300 0.074 0.000 1.142 228 V CB -0.349 31.501 31.823 0.045 0.000 0.730 228 V HN 0.564 nan 8.190 nan 0.000 0.503 229 A N -0.400 122.459 122.820 0.064 0.000 2.470 229 A HA 0.804 5.124 4.320 -0.000 0.000 0.251 229 A C 1.254 178.851 177.584 0.023 0.000 1.245 229 A CA 0.365 52.420 52.037 0.029 0.000 0.932 229 A CB -0.334 18.679 19.000 0.022 0.000 1.037 229 A HN 0.947 nan 8.150 nan 0.000 0.522 230 A N 0.491 123.350 122.820 0.065 0.000 2.425 230 A HA 0.609 4.929 4.320 -0.000 0.000 0.242 230 A C 0.478 178.041 177.584 -0.035 0.000 1.077 230 A CA 0.205 52.305 52.037 0.105 0.000 0.781 230 A CB 0.191 19.374 19.000 0.305 0.000 1.020 230 A HN 0.486 nan 8.150 nan 0.000 0.494 231 R N 0.125 120.603 120.500 -0.036 0.000 2.535 231 R HA 0.581 4.921 4.340 -0.000 0.000 0.274 231 R C -1.747 174.473 176.300 -0.134 0.000 1.090 231 R CA -0.301 55.625 56.100 -0.291 0.000 0.930 231 R CB 1.725 31.933 30.300 -0.153 0.000 1.223 231 R HN 0.874 nan 8.270 nan 0.000 0.441 232 F N -0.418 119.519 119.950 -0.022 0.000 2.807 232 F HA 0.540 5.067 4.527 -0.000 0.000 0.316 232 F C -2.951 172.884 175.800 0.058 0.000 1.162 232 F CA -2.808 55.188 58.000 -0.007 0.000 0.910 232 F CB 0.646 39.626 39.000 -0.034 0.000 1.314 232 F HN 0.244 nan 8.300 nan 0.000 0.454 233 P HA 0.350 nan 4.420 nan 0.000 0.271 233 P C -1.303 176.289 177.300 0.488 0.000 1.220 233 P CA 0.569 63.811 63.100 0.236 0.000 0.768 233 P CB 0.333 32.128 31.700 0.158 0.000 0.848 234 F N 2.371 122.396 119.950 0.125 0.000 2.725 234 F HA 0.405 4.932 4.527 -0.000 0.000 0.309 234 F C -1.321 174.543 175.800 0.107 0.000 1.132 234 F CA -0.781 57.326 58.000 0.179 0.000 0.957 234 F CB 1.226 40.389 39.000 0.271 0.000 1.286 234 F HN 0.068 nan 8.300 nan 0.000 0.440 235 I N 6.745 127.195 120.570 -0.200 0.000 2.291 235 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 235 I C -1.536 174.641 176.117 0.099 0.000 1.050 235 I CA -1.568 59.711 61.300 -0.035 0.000 1.245 235 I CB 1.301 39.215 38.000 -0.143 0.000 1.405 235 I HN 0.411 nan 8.210 nan 0.000 0.478 236 P HA -0.217 nan 4.420 nan 0.000 0.218 236 P C 1.757 179.207 177.300 0.251 0.000 1.149 236 P CA 1.272 64.566 63.100 0.324 0.000 0.817 236 P CB 0.343 32.260 31.700 0.361 0.000 0.785 237 M N 0.234 119.942 119.600 0.180 0.000 2.204 237 M HA -0.200 4.280 4.480 -0.000 0.000 0.255 237 M C -0.866 175.510 176.300 0.125 0.000 1.073 237 M CA 3.329 58.709 55.300 0.132 0.000 1.084 237 M CB -1.757 30.883 32.600 0.066 0.000 1.289 237 M HN -0.065 nan 8.290 nan 0.000 0.419 238 P HA -0.193 nan 4.420 nan 0.000 0.214 238 P C 1.545 178.966 177.300 0.202 0.000 1.169 238 P CA 1.601 64.777 63.100 0.127 0.000 0.908 238 P CB -0.267 31.491 31.700 0.096 0.000 0.791 239 L N -0.824 120.527 121.223 0.212 0.000 2.127 239 L HA -0.208 4.132 4.340 -0.000 0.000 0.211 239 L C 1.882 178.767 176.870 0.025 0.000 1.089 239 L CA 1.432 56.377 54.840 0.174 0.000 0.757 239 L CB -1.032 41.193 42.059 0.276 0.000 0.899 239 L HN 0.001 nan 8.230 nan 0.000 0.434 240 D N -1.264 119.196 120.400 0.101 0.000 2.263 240 D HA -0.204 4.436 4.640 -0.000 0.000 0.208 240 D C 1.727 177.781 176.300 -0.411 0.000 0.971 240 D CA 1.159 55.142 54.000 -0.030 0.000 0.867 240 D CB 0.104 41.067 40.800 0.273 0.000 0.929 240 D HN 0.400 nan 8.370 nan 0.000 0.492 241 Y N 0.543 120.713 120.300 -0.216 0.000 2.314 241 Y HA 0.121 4.671 4.550 -0.000 0.000 0.294 241 Y C 2.113 177.886 175.900 -0.212 0.000 1.139 241 Y CA 0.503 58.495 58.100 -0.180 0.000 1.162 241 Y CB -0.251 38.291 38.460 0.136 0.000 1.121 241 Y HN -0.207 nan 8.280 nan 0.000 0.529 242 I N 0.350 120.877 120.570 -0.072 0.000 2.091 242 I HA -0.375 3.795 4.170 -0.000 0.000 0.239 242 I C 2.354 178.311 176.117 -0.268 0.000 1.061 242 I CA 1.815 63.033 61.300 -0.137 0.000 1.317 242 I CB -0.759 37.290 38.000 0.082 0.000 1.031 242 I HN 0.268 nan 8.210 nan 0.000 0.401 243 L N 0.756 121.825 121.223 -0.256 0.000 2.021 243 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 243 L C -0.199 176.514 176.870 -0.261 0.000 1.074 243 L CA 1.797 56.507 54.840 -0.217 0.000 0.760 243 L CB -2.165 39.803 42.059 -0.152 0.000 0.889 243 L HN 0.263 nan 8.230 nan 0.000 0.433 244 P HA -0.130 nan 4.420 nan 0.000 0.223 244 P C 1.114 178.299 177.300 -0.191 0.000 1.151 244 P CA 1.178 64.116 63.100 -0.270 0.000 0.787 244 P CB 0.057 31.424 31.700 -0.556 0.000 0.788 245 E N 0.180 120.168 120.200 -0.354 0.000 2.072 245 E HA -0.016 4.334 4.350 -0.000 0.000 0.190 245 E C 2.293 178.805 176.600 -0.147 0.000 0.982 245 E CA 0.758 56.989 56.400 -0.281 0.000 0.803 245 E CB -0.757 28.679 29.700 -0.440 0.000 0.755 245 E HN 0.328 nan 8.360 nan 0.000 0.453 246 L N 0.395 121.536 121.223 -0.138 0.000 2.093 246 L HA -0.109 4.231 4.340 -0.000 0.000 0.208 246 L C 2.567 179.411 176.870 -0.044 0.000 1.085 246 L CA 0.729 55.522 54.840 -0.078 0.000 0.755 246 L CB -0.435 41.584 42.059 -0.067 0.000 0.904 246 L HN 0.089 nan 8.230 nan 0.000 0.435 247 L N -0.318 120.891 121.223 -0.022 0.000 2.141 247 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 247 L C 2.589 179.476 176.870 0.028 0.000 1.094 247 L CA 1.209 56.063 54.840 0.023 0.000 0.763 247 L CB -0.361 41.752 42.059 0.089 0.000 0.908 247 L HN 0.221 nan 8.230 nan 0.000 0.437 248 K N -0.026 120.391 120.400 0.028 0.000 2.103 248 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 248 K C 1.763 178.372 176.600 0.016 0.000 1.052 248 K CA 1.320 57.628 56.287 0.035 0.000 0.945 248 K CB -0.210 32.316 32.500 0.043 0.000 0.722 248 K HN 0.424 nan 8.250 nan 0.000 0.443 249 N N 0.840 119.537 118.700 -0.005 0.000 2.084 249 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 249 N C 1.970 177.467 175.510 -0.021 0.000 1.030 249 N CA 0.906 53.949 53.050 -0.011 0.000 0.849 249 N CB -0.136 38.336 38.487 -0.025 0.000 1.012 249 N HN 0.153 nan 8.380 nan 0.000 0.423 250 A N 1.404 124.207 122.820 -0.028 0.000 1.908 250 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 250 A C 2.162 179.715 177.584 -0.052 0.000 1.181 250 A CA 1.397 53.409 52.037 -0.041 0.000 0.627 250 A CB -0.480 18.495 19.000 -0.041 0.000 0.818 250 A HN 0.217 nan 8.150 nan 0.000 0.445 251 M N -1.720 117.856 119.600 -0.040 0.000 2.200 251 M HA -0.081 4.399 4.480 -0.000 0.000 0.265 251 M C 2.394 178.634 176.300 -0.100 0.000 1.066 251 M CA 1.626 56.889 55.300 -0.062 0.000 1.127 251 M CB -0.261 32.327 32.600 -0.021 0.000 1.379 251 M HN 0.509 nan 8.290 nan 0.000 0.420 252 R N 0.769 121.242 120.500 -0.045 0.000 2.062 252 R HA -0.106 4.234 4.340 -0.000 0.000 0.231 252 R C 2.230 178.469 176.300 -0.102 0.000 1.136 252 R CA 1.687 57.761 56.100 -0.044 0.000 0.948 252 R CB -0.323 30.009 30.300 0.054 0.000 0.845 252 R HN 0.311 nan 8.270 nan 0.000 0.430 253 A N 0.136 122.920 122.820 -0.060 0.000 1.917 253 A HA -0.192 4.128 4.320 -0.000 0.000 0.219 253 A C 2.200 179.746 177.584 -0.062 0.000 1.182 253 A CA 2.256 54.264 52.037 -0.048 0.000 0.633 253 A CB -1.100 17.880 19.000 -0.034 0.000 0.819 253 A HN 0.517 nan 8.150 nan 0.000 0.448 254 T N 0.050 114.540 114.554 -0.105 0.000 2.708 254 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 254 T C 1.985 176.575 174.700 -0.183 0.000 1.037 254 T CA 1.745 63.754 62.100 -0.152 0.000 1.146 254 T CB -0.261 68.474 68.868 -0.223 0.000 0.865 254 T HN 0.333 nan 8.240 nan 0.000 0.435 255 M N 1.152 120.557 119.600 -0.325 0.000 2.099 255 M HA 0.026 4.506 4.480 -0.000 0.000 0.262 255 M C 2.192 178.307 176.300 -0.307 0.000 1.067 255 M CA 1.232 56.237 55.300 -0.492 0.000 1.124 255 M CB -1.153 30.695 32.600 -1.254 0.000 1.353 255 M HN 0.130 nan 8.290 nan 0.000 0.410 256 E N 0.719 120.779 120.200 -0.233 0.000 2.333 256 E HA -0.082 4.268 4.350 -0.000 0.000 0.198 256 E C 1.599 178.185 176.600 -0.023 0.000 1.007 256 E CA 1.240 57.600 56.400 -0.067 0.000 0.845 256 E CB -0.295 29.394 29.700 -0.017 0.000 0.766 256 E HN 0.577 nan 8.360 nan 0.000 0.507 257 S N -1.045 114.668 115.700 0.021 0.000 2.602 257 S HA 0.136 4.606 4.470 -0.000 0.000 0.240 257 S C 0.213 174.735 174.600 -0.131 0.000 0.992 257 S CA -0.472 57.725 58.200 -0.006 0.000 0.971 257 S CB -0.068 63.146 63.200 0.024 0.000 0.855 257 S HN 0.120 nan 8.310 nan 0.000 0.481 258 H N 0.351 119.348 119.070 -0.122 0.000 3.064 258 H HA 0.419 4.975 4.556 -0.000 0.000 0.232 258 H C 0.749 175.995 175.328 -0.138 0.000 1.308 258 H CA -0.509 55.459 56.048 -0.135 0.000 1.010 258 H CB -0.151 29.513 29.762 -0.164 0.000 2.408 258 H HN 0.164 nan 8.280 nan 0.000 0.599 259 L N -0.315 120.896 121.223 -0.021 0.000 2.265 259 L HA -0.133 4.207 4.340 -0.000 0.000 0.215 259 L C 0.883 177.742 176.870 -0.018 0.000 1.117 259 L CA 1.312 56.148 54.840 -0.007 0.000 0.782 259 L CB 0.084 42.148 42.059 0.009 0.000 0.914 259 L HN 0.305 nan 8.230 nan 0.000 0.441 260 D N -1.240 119.132 120.400 -0.046 0.000 2.348 260 D HA -0.040 4.600 4.640 -0.000 0.000 0.211 260 D C 1.132 177.376 176.300 -0.093 0.000 0.998 260 D CA 0.913 54.892 54.000 -0.035 0.000 0.873 260 D CB 0.307 41.086 40.800 -0.035 0.000 0.925 260 D HN 0.277 nan 8.370 nan 0.000 0.524 261 T N -2.982 111.435 114.554 -0.228 0.000 4.003 261 T HA 0.185 4.535 4.350 -0.000 0.000 0.239 261 T C -2.151 172.116 174.700 -0.722 0.000 0.992 261 T CA -1.070 60.626 62.100 -0.673 0.000 1.317 261 T CB 1.128 69.726 68.868 -0.450 0.000 0.940 261 T HN -0.179 nan 8.240 nan 0.000 0.593 262 P HA -0.195 nan 4.420 nan 0.000 0.218 262 P C 1.101 178.280 177.300 -0.202 0.000 1.146 262 P CA 1.197 64.166 63.100 -0.218 0.000 0.813 262 P CB -0.349 31.331 31.700 -0.034 0.000 0.778 263 Y N -1.281 119.028 120.300 0.015 0.000 2.583 263 Y HA 0.317 4.867 4.550 0.000 0.000 0.293 263 Y C 0.464 176.363 175.900 -0.002 0.000 1.157 263 Y CA -0.582 57.522 58.100 0.007 0.000 1.315 263 Y CB -1.061 37.405 38.460 0.010 0.000 1.021 263 Y HN -0.106 nan 8.280 nan 0.000 0.536 264 N N 1.039 119.610 118.700 -0.215 0.000 2.653 264 N HA 0.343 5.083 4.740 -0.000 0.000 0.261 264 N C -1.650 173.775 175.510 -0.143 0.000 1.216 264 N CA -0.525 52.483 53.050 -0.070 0.000 0.784 264 N CB 1.205 39.728 38.487 0.062 0.000 1.327 264 N HN 0.166 nan 8.380 nan 0.000 0.539 265 V N 0.782 120.597 119.914 -0.164 0.000 2.960 265 V HA 0.854 4.974 4.120 -0.000 0.000 0.315 265 V C -2.391 173.557 176.094 -0.243 0.000 1.087 265 V CA -2.221 59.899 62.300 -0.299 0.000 0.982 265 V CB 1.319 32.892 31.823 -0.417 0.000 1.039 265 V HN 0.317 nan 8.190 nan 0.000 0.437 266 P HA 0.261 nan 4.420 nan 0.000 0.268 266 P C -0.742 176.470 177.300 -0.147 0.000 1.204 266 P CA 0.134 63.133 63.100 -0.169 0.000 0.768 266 P CB 0.163 31.778 31.700 -0.143 0.000 0.842 267 D N 0.950 121.297 120.400 -0.089 0.000 2.362 267 D HA 0.061 4.701 4.640 -0.000 0.000 0.238 267 D C 0.039 176.296 176.300 -0.071 0.000 1.212 267 D CA 0.180 54.138 54.000 -0.071 0.000 0.902 267 D CB 0.429 41.202 40.800 -0.045 0.000 1.180 267 D HN -0.026 nan 8.370 nan 0.000 0.445 268 V N 1.554 121.432 119.914 -0.060 0.000 2.427 268 V HA 0.262 4.382 4.120 -0.000 0.000 0.286 268 V C 0.045 176.113 176.094 -0.044 0.000 1.034 268 V CA -0.604 61.663 62.300 -0.055 0.000 0.893 268 V CB 1.782 33.576 31.823 -0.047 0.000 0.982 268 V HN 0.212 nan 8.190 nan 0.000 0.452 269 V N 6.886 126.770 119.914 -0.050 0.000 2.448 269 V HA 0.534 4.654 4.120 -0.000 0.000 0.295 269 V C -0.208 175.851 176.094 -0.058 0.000 1.025 269 V CA -0.441 61.831 62.300 -0.046 0.000 0.859 269 V CB 1.656 33.452 31.823 -0.045 0.000 0.988 269 V HN 0.644 nan 8.190 nan 0.000 0.431 270 I N 3.536 124.079 120.570 -0.045 0.000 2.441 270 I HA 0.545 4.715 4.170 -0.000 0.000 0.295 270 I C -0.040 176.048 176.117 -0.048 0.000 0.994 270 I CA -0.160 61.110 61.300 -0.051 0.000 1.144 270 I CB 2.314 40.300 38.000 -0.025 0.000 1.314 270 I HN 0.533 nan 8.210 nan 0.000 0.445 271 T N 6.549 121.063 114.554 -0.067 0.000 2.824 271 T HA 0.592 4.942 4.350 -0.000 0.000 0.282 271 T C -0.278 174.391 174.700 -0.051 0.000 0.993 271 T CA -0.380 61.683 62.100 -0.061 0.000 0.967 271 T CB 1.376 70.199 68.868 -0.075 0.000 0.960 271 T HN 0.248 nan 8.240 nan 0.000 0.441 272 I N 2.625 123.172 120.570 -0.038 0.000 2.339 272 I HA 0.623 4.793 4.170 -0.000 0.000 0.290 272 I C 0.146 176.225 176.117 -0.062 0.000 0.994 272 I CA -0.818 60.479 61.300 -0.004 0.000 1.191 272 I CB 1.281 39.318 38.000 0.061 0.000 1.343 272 I HN 0.663 nan 8.210 nan 0.000 0.458 273 A N 5.228 128.034 122.820 -0.022 0.000 2.311 273 A HA 0.606 4.926 4.320 -0.000 0.000 0.306 273 A C -0.806 176.877 177.584 0.165 0.000 1.189 273 A CA -0.551 51.462 52.037 -0.040 0.000 0.791 273 A CB 0.825 19.799 19.000 -0.044 0.000 1.172 273 A HN 0.689 nan 8.150 nan 0.000 0.481 274 N N 2.319 121.322 118.700 0.504 0.000 2.442 274 N HA 0.500 5.240 4.740 -0.000 0.000 0.274 274 N C -0.607 174.997 175.510 0.157 0.000 1.002 274 N CA -0.437 52.762 53.050 0.249 0.000 0.910 274 N CB 0.994 39.602 38.487 0.203 0.000 1.244 274 N HN 0.812 nan 8.380 nan 0.000 0.492 275 N N 1.013 119.778 118.700 0.107 0.000 3.091 275 N HA 0.412 5.152 4.740 -0.000 0.000 0.329 275 N C -0.345 175.187 175.510 0.038 0.000 1.430 275 N CA -0.654 52.431 53.050 0.059 0.000 0.755 275 N CB 0.650 39.180 38.487 0.072 0.000 1.626 275 N HN 0.181 nan 8.380 nan 0.000 0.614 276 D N -1.211 119.192 120.400 0.006 0.000 2.224 276 D HA -0.004 4.636 4.640 -0.000 0.000 0.205 276 D C 1.364 177.714 176.300 0.083 0.000 0.965 276 D CA 0.747 54.735 54.000 -0.020 0.000 0.852 276 D CB 0.153 40.935 40.800 -0.031 0.000 0.947 276 D HN 0.292 nan 8.370 nan 0.000 0.494 277 V N 0.637 120.612 119.914 0.102 0.000 2.379 277 V HA 0.042 4.162 4.120 -0.000 0.000 0.243 277 V C 0.412 176.572 176.094 0.110 0.000 1.035 277 V CA 1.155 63.512 62.300 0.094 0.000 1.035 277 V CB -0.326 31.522 31.823 0.041 0.000 0.673 277 V HN 0.271 nan 8.190 nan 0.000 0.457 278 D N -1.513 118.912 120.400 0.042 0.000 2.643 278 D HA 0.398 5.038 4.640 -0.000 0.000 0.283 278 D C -1.236 174.852 176.300 -0.353 0.000 1.242 278 D CA -0.673 53.196 54.000 -0.218 0.000 0.863 278 D CB 1.930 42.671 40.800 -0.098 0.000 1.382 278 D HN 0.012 nan 8.370 nan 0.000 0.444 279 L N -0.163 120.784 121.223 -0.459 0.000 2.296 279 L HA 0.660 5.000 4.340 -0.000 0.000 0.286 279 L C -1.328 175.484 176.870 -0.098 0.000 1.023 279 L CA -0.382 54.273 54.840 -0.309 0.000 0.812 279 L CB 0.826 42.627 42.059 -0.431 0.000 1.223 279 L HN 0.474 nan 8.230 nan 0.000 0.421 280 I N 6.337 126.891 120.570 -0.027 0.000 2.418 280 I HA 0.438 4.608 4.170 -0.000 0.000 0.287 280 I C -0.673 175.457 176.117 0.020 0.000 1.008 280 I CA -0.235 61.079 61.300 0.022 0.000 1.104 280 I CB 1.702 39.733 38.000 0.053 0.000 1.264 280 I HN 0.471 nan 8.210 nan 0.000 0.438 281 I N 6.138 126.720 120.570 0.019 0.000 2.382 281 I HA 0.433 4.603 4.170 -0.000 0.000 0.286 281 I C -0.132 175.950 176.117 -0.058 0.000 1.002 281 I CA -0.554 60.742 61.300 -0.007 0.000 1.135 281 I CB 1.453 39.459 38.000 0.011 0.000 1.288 281 I HN 0.550 nan 8.210 nan 0.000 0.448 282 R N 7.597 128.021 120.500 -0.127 0.000 2.338 282 R HA 0.648 4.988 4.340 -0.000 0.000 0.317 282 R C -1.293 174.867 176.300 -0.234 0.000 0.968 282 R CA -0.504 55.411 56.100 -0.308 0.000 0.849 282 R CB 1.087 31.104 30.300 -0.472 0.000 1.128 282 R HN 0.618 nan 8.270 nan 0.000 0.448 283 I N 3.522 123.951 120.570 -0.234 0.000 2.359 283 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 283 I C -0.541 175.481 176.117 -0.159 0.000 1.018 283 I CA -0.469 60.742 61.300 -0.148 0.000 1.173 283 I CB 1.976 39.920 38.000 -0.093 0.000 1.326 283 I HN 0.538 nan 8.210 nan 0.000 0.462 284 S N 4.747 120.368 115.700 -0.132 0.000 2.437 284 S HA 0.462 4.932 4.470 -0.000 0.000 0.305 284 S C -0.680 173.876 174.600 -0.074 0.000 1.109 284 S CA -0.806 57.329 58.200 -0.108 0.000 1.099 284 S CB 1.312 64.451 63.200 -0.101 0.000 1.004 284 S HN 0.710 nan 8.310 nan 0.000 0.475 285 D N 0.738 121.101 120.400 -0.062 0.000 2.423 285 D HA 0.488 5.128 4.640 -0.000 0.000 0.235 285 D C -0.224 176.053 176.300 -0.039 0.000 1.011 285 D CA -1.024 52.943 54.000 -0.056 0.000 0.963 285 D CB 0.817 41.583 40.800 -0.057 0.000 1.349 285 D HN 0.066 nan 8.370 nan 0.000 0.508 286 R N 0.694 121.172 120.500 -0.035 0.000 2.997 286 R HA 0.363 4.703 4.340 -0.000 0.000 0.358 286 R C 0.462 176.793 176.300 0.051 0.000 1.191 286 R CA -0.348 55.753 56.100 0.003 0.000 1.113 286 R CB 0.775 31.080 30.300 0.008 0.000 1.433 286 R HN 0.721 nan 8.270 nan 0.000 0.584 287 G N -0.765 108.048 108.800 0.022 0.000 3.518 287 G HA2 0.305 4.265 3.960 -0.000 0.000 0.273 287 G HA3 0.305 4.265 3.960 -0.000 0.000 0.273 287 G C 0.939 175.854 174.900 0.026 0.000 1.199 287 G CA 0.309 45.436 45.100 0.046 0.000 0.899 287 G HN 0.461 nan 8.290 nan 0.000 0.533 288 G N -1.215 107.594 108.800 0.016 0.000 2.217 288 G HA2 0.206 4.166 3.960 -0.000 0.000 0.246 288 G HA3 0.206 4.166 3.960 -0.000 0.000 0.246 288 G C 1.110 175.999 174.900 -0.019 0.000 0.990 288 G CA 0.579 45.675 45.100 -0.008 0.000 0.627 288 G HN 2.153 nan 8.290 nan 0.000 0.522 289 G N -0.817 107.970 108.800 -0.023 0.000 2.855 289 G HA2 0.044 4.004 3.960 -0.000 0.000 0.352 289 G HA3 0.044 4.004 3.960 -0.000 0.000 0.352 289 G C -0.203 174.669 174.900 -0.047 0.000 1.415 289 G CA -0.128 44.948 45.100 -0.039 0.000 0.871 289 G HN 1.329 nan 8.290 nan 0.000 0.543 290 I N 1.556 122.086 120.570 -0.067 0.000 2.312 290 I HA 0.543 4.713 4.170 -0.000 0.000 0.290 290 I C 1.165 177.221 176.117 -0.102 0.000 1.008 290 I CA -0.121 61.139 61.300 -0.067 0.000 1.226 290 I CB 1.278 39.242 38.000 -0.060 0.000 1.371 290 I HN 0.996 nan 8.210 nan 0.000 0.468 291 A N 5.781 128.563 122.820 -0.064 0.000 2.587 291 A HA -0.031 4.289 4.320 -0.000 0.000 0.233 291 A C 1.351 178.906 177.584 -0.048 0.000 1.049 291 A CA 0.265 52.277 52.037 -0.043 0.000 0.754 291 A CB -0.065 18.940 19.000 0.008 0.000 0.977 291 A HN 0.829 nan 8.150 nan 0.000 0.509 292 H N 2.498 121.565 119.070 -0.004 0.000 2.357 292 H HA -0.207 4.349 4.556 -0.000 0.000 0.296 292 H C 1.941 177.268 175.328 -0.002 0.000 1.108 292 H CA 2.312 58.359 56.048 -0.002 0.000 1.273 292 H CB 0.023 29.783 29.762 -0.002 0.000 1.367 292 H HN 0.915 nan 8.280 nan 0.000 0.498 293 K N 0.658 121.132 120.400 0.124 0.000 2.442 293 K HA -0.102 4.218 4.320 -0.000 0.000 0.198 293 K C 0.605 177.227 176.600 0.036 0.000 1.044 293 K CA 1.823 58.149 56.287 0.065 0.000 0.948 293 K CB 0.273 32.800 32.500 0.046 0.000 0.762 293 K HN 0.203 nan 8.250 nan 0.000 0.472 294 D N 0.601 121.015 120.400 0.023 0.000 2.441 294 D HA 0.090 4.730 4.640 -0.000 0.000 0.210 294 D C 1.692 177.994 176.300 0.003 0.000 1.102 294 D CA -0.046 53.958 54.000 0.008 0.000 0.840 294 D CB 0.216 41.012 40.800 -0.006 0.000 0.990 294 D HN 0.121 nan 8.370 nan 0.000 0.505 295 L N 0.956 122.176 121.223 -0.005 0.000 2.283 295 L HA -0.250 4.090 4.340 -0.000 0.000 0.217 295 L C 1.318 178.184 176.870 -0.006 0.000 1.104 295 L CA 1.409 56.240 54.840 -0.016 0.000 0.772 295 L CB -0.173 41.874 42.059 -0.020 0.000 0.899 295 L HN -0.043 nan 8.230 nan 0.000 0.439 296 D N -1.071 119.334 120.400 0.007 0.000 2.202 296 D HA -0.064 4.576 4.640 -0.000 0.000 0.214 296 D C 2.139 178.442 176.300 0.004 0.000 0.967 296 D CA 0.569 54.572 54.000 0.005 0.000 0.871 296 D CB -0.078 40.732 40.800 0.016 0.000 1.020 296 D HN 0.030 nan 8.370 nan 0.000 0.474 297 R N 0.886 121.405 120.500 0.031 0.000 2.341 297 R HA -0.060 4.280 4.340 -0.000 0.000 0.213 297 R C 1.874 178.242 176.300 0.113 0.000 1.082 297 R CA 0.404 56.552 56.100 0.080 0.000 1.017 297 R CB -0.131 30.251 30.300 0.136 0.000 0.860 297 R HN 0.252 nan 8.270 nan 0.000 0.473 298 V N -2.316 117.621 119.914 0.038 0.000 2.427 298 V HA -0.130 3.990 4.120 -0.000 0.000 0.248 298 V C 1.875 177.925 176.094 -0.073 0.000 1.051 298 V CA 1.272 63.582 62.300 0.016 0.000 1.048 298 V CB -0.300 31.514 31.823 -0.016 0.000 0.666 298 V HN 0.150 nan 8.190 nan 0.000 0.456 299 M N 0.671 120.202 119.600 -0.115 0.000 2.568 299 M HA 0.311 4.791 4.480 -0.000 0.000 0.226 299 M C -0.157 175.947 176.300 -0.327 0.000 1.148 299 M CA -0.022 55.157 55.300 -0.202 0.000 1.007 299 M CB -1.032 31.482 32.600 -0.143 0.000 1.651 299 M HN 0.449 nan 8.290 nan 0.000 0.488 300 D N -0.737 119.452 120.400 -0.352 0.000 2.326 300 D HA 0.317 4.957 4.640 -0.000 0.000 0.251 300 D C -0.700 175.116 176.300 -0.806 0.000 1.023 300 D CA -0.266 53.458 54.000 -0.460 0.000 0.966 300 D CB 0.954 41.565 40.800 -0.314 0.000 1.156 300 D HN 0.010 nan 8.370 nan 0.000 0.494 301 Y N 0.170 120.041 120.300 -0.714 0.000 2.299 301 Y HA 0.189 4.739 4.550 -0.000 0.000 0.326 301 Y C 0.718 175.995 175.900 -1.038 0.000 1.164 301 Y CA 0.017 57.586 58.100 -0.885 0.000 1.234 301 Y CB 0.736 38.628 38.460 -0.947 0.000 1.219 301 Y HN 0.190 nan 8.280 nan 0.000 0.497 302 H N 5.095 124.034 119.070 -0.219 0.000 2.423 302 H HA 0.174 4.730 4.556 -0.000 0.000 0.237 302 H C -0.663 174.664 175.328 -0.000 0.000 1.391 302 H CA -0.963 54.927 56.048 -0.263 0.000 1.453 302 H CB -0.391 29.315 29.762 -0.094 0.000 1.484 302 H HN 0.502 nan 8.280 nan 0.000 0.505 338 F N 1.454 121.415 119.950 0.018 0.000 2.680 338 F HA 0.253 4.780 4.527 -0.000 0.000 0.290 338 F C 2.409 178.189 175.800 -0.032 0.000 1.114 338 F CA 0.978 58.991 58.000 0.022 0.000 1.333 338 F CB 0.410 39.506 39.000 0.159 0.000 1.091 338 F HN 0.547 nan 8.300 nan 0.000 0.606 339 G N 0.993 109.885 108.800 0.153 0.000 2.553 339 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.218 339 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.218 339 G C 1.799 176.662 174.900 -0.062 0.000 1.195 339 G CA 1.246 46.367 45.100 0.036 0.000 0.779 339 G HN 0.284 nan 8.290 nan 0.000 0.577 340 L N 1.421 122.577 121.223 -0.112 0.000 1.994 340 L HA -0.046 4.294 4.340 -0.000 0.000 0.208 340 L C 0.518 177.249 176.870 -0.231 0.000 1.071 340 L CA 1.459 56.211 54.840 -0.147 0.000 0.745 340 L CB -1.086 40.895 42.059 -0.130 0.000 0.892 340 L HN 0.254 nan 8.230 nan 0.000 0.431 341 P HA -0.131 nan 4.420 nan 0.000 0.216 341 P C 1.472 178.505 177.300 -0.445 0.000 1.153 341 P CA 1.573 64.306 63.100 -0.611 0.000 0.848 341 P CB -0.112 30.776 31.700 -1.354 0.000 0.787 342 T N 0.046 114.382 114.554 -0.365 0.000 2.746 342 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 342 T C 2.185 176.644 174.700 -0.401 0.000 1.039 342 T CA 1.790 63.706 62.100 -0.305 0.000 1.142 342 T CB -0.809 67.922 68.868 -0.228 0.000 0.866 342 T HN 0.142 nan 8.240 nan 0.000 0.444 343 S N 0.716 116.308 115.700 -0.179 0.000 2.382 343 S HA -0.090 4.380 4.470 -0.000 0.000 0.228 343 S C 2.085 176.682 174.600 -0.005 0.000 1.027 343 S CA 1.046 59.212 58.200 -0.055 0.000 0.991 343 S CB -0.213 62.978 63.200 -0.015 0.000 0.823 343 S HN 0.417 nan 8.310 nan 0.000 0.469 344 R N 1.077 121.542 120.500 -0.059 0.000 2.092 344 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 344 R C 2.339 178.647 176.300 0.014 0.000 1.119 344 R CA 1.141 57.227 56.100 -0.024 0.000 0.970 344 R CB -0.417 29.840 30.300 -0.071 0.000 0.864 344 R HN 0.365 nan 8.270 nan 0.000 0.440 345 A N 0.342 123.153 122.820 -0.015 0.000 1.858 345 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 345 A C 2.015 179.724 177.584 0.208 0.000 1.190 345 A CA 1.356 53.420 52.037 0.045 0.000 0.617 345 A CB -1.111 17.894 19.000 0.008 0.000 0.827 345 A HN 0.529 nan 8.150 nan 0.000 0.443 346 Y N -0.361 119.955 120.300 0.026 0.000 2.081 346 Y HA -0.300 4.250 4.550 -0.000 0.000 0.280 346 Y C 3.082 179.056 175.900 0.123 0.000 1.163 346 Y CA 0.643 58.788 58.100 0.075 0.000 1.135 346 Y CB -0.341 38.165 38.460 0.076 0.000 0.970 346 Y HN 0.415 nan 8.280 nan 0.000 0.498 347 A N 0.415 123.394 122.820 0.266 0.000 1.908 347 A HA -0.231 4.089 4.320 -0.000 0.000 0.218 347 A C 1.937 179.599 177.584 0.129 0.000 1.181 347 A CA 1.981 54.119 52.037 0.169 0.000 0.627 347 A CB -0.650 18.423 19.000 0.122 0.000 0.818 347 A HN 0.539 nan 8.150 nan 0.000 0.445 348 E N -1.799 118.475 120.200 0.123 0.000 2.106 348 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 348 E C 1.849 178.524 176.600 0.124 0.000 0.984 348 E CA 1.236 57.690 56.400 0.091 0.000 0.806 348 E CB -0.306 29.429 29.700 0.058 0.000 0.750 348 E HN 0.787 nan 8.360 nan 0.000 0.458 349 Y N 1.306 121.620 120.300 0.024 0.000 2.274 349 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 349 Y C 1.671 177.566 175.900 -0.010 0.000 1.145 349 Y CA 1.154 59.257 58.100 0.005 0.000 1.203 349 Y CB 0.025 38.490 38.460 0.009 0.000 0.984 349 Y HN -0.073 nan 8.280 nan 0.000 0.533 350 L N -0.738 120.487 121.223 0.003 0.000 2.611 350 L HA 0.262 4.602 4.340 -0.000 0.000 0.229 350 L C 1.613 178.437 176.870 -0.077 0.000 1.137 350 L CA 0.610 55.387 54.840 -0.106 0.000 0.901 350 L CB -0.373 41.667 42.059 -0.031 0.000 1.098 350 L HN 0.412 nan 8.230 nan 0.000 0.456 351 G N -0.435 108.339 108.800 -0.044 0.000 2.157 351 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.239 351 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.239 351 G C 0.447 175.348 174.900 0.001 0.000 0.982 351 G CA -0.138 44.945 45.100 -0.029 0.000 0.650 351 G HN 0.505 nan 8.290 nan 0.000 0.527 352 G N -0.620 108.194 108.800 0.024 0.000 2.940 352 G HA2 0.956 4.916 3.960 -0.000 0.000 0.164 352 G HA3 0.956 4.916 3.960 -0.000 0.000 0.164 352 G C 0.134 175.057 174.900 0.039 0.000 1.326 352 G CA 0.698 45.820 45.100 0.036 0.000 1.020 352 G HN 1.843 nan 8.290 nan 0.000 0.586 353 S N -2.183 113.546 115.700 0.049 0.000 2.615 353 S HA 0.581 5.051 4.470 -0.000 0.000 0.268 353 S C -1.942 172.689 174.600 0.053 0.000 1.146 353 S CA -0.642 57.583 58.200 0.041 0.000 0.818 353 S CB 1.751 64.964 63.200 0.022 0.000 1.111 353 S HN 1.202 nan 8.310 nan 0.000 0.465 354 L N 1.075 122.322 121.223 0.040 0.000 2.504 354 L HA 0.581 4.921 4.340 -0.000 0.000 0.265 354 L C -1.273 175.620 176.870 0.037 0.000 0.975 354 L CA 0.072 54.940 54.840 0.046 0.000 0.864 354 L CB 1.531 43.605 42.059 0.025 0.000 1.212 354 L HN 0.879 nan 8.230 nan 0.000 0.416 355 Q N 4.716 124.560 119.800 0.075 0.000 2.342 355 Q HA 0.701 5.041 4.340 -0.000 0.000 0.267 355 Q C -1.372 174.703 176.000 0.124 0.000 1.038 355 Q CA -0.685 55.155 55.803 0.061 0.000 0.832 355 Q CB 2.908 31.650 28.738 0.006 0.000 1.323 355 Q HN 0.552 nan 8.270 nan 0.000 0.448 356 L N 2.015 123.280 121.223 0.071 0.000 2.329 356 L HA 0.482 4.822 4.340 -0.000 0.000 0.279 356 L C -0.473 176.441 176.870 0.073 0.000 1.014 356 L CA -0.933 53.954 54.840 0.079 0.000 0.814 356 L CB 1.621 43.691 42.059 0.019 0.000 1.257 356 L HN 0.441 nan 8.230 nan 0.000 0.424 357 Q N 2.291 122.157 119.800 0.110 0.000 2.339 357 Q HA 0.299 4.639 4.340 -0.000 0.000 0.268 357 Q C -0.777 175.244 176.000 0.035 0.000 1.027 357 Q CA -0.143 55.707 55.803 0.079 0.000 0.759 357 Q CB 2.350 31.182 28.738 0.156 0.000 1.244 357 Q HN 0.586 nan 8.270 nan 0.000 0.464 358 S N 2.989 118.681 115.700 -0.013 0.000 2.480 358 S HA 0.576 5.046 4.470 -0.000 0.000 0.286 358 S C -0.637 173.930 174.600 -0.055 0.000 1.180 358 S CA -0.479 57.693 58.200 -0.048 0.000 1.075 358 S CB 0.280 63.421 63.200 -0.098 0.000 0.996 358 S HN 0.414 nan 8.310 nan 0.000 0.487 359 L N 5.167 126.367 121.223 -0.039 0.000 2.387 359 L HA 0.416 4.756 4.340 -0.000 0.000 0.259 359 L C -0.088 176.762 176.870 -0.033 0.000 1.050 359 L CA -0.219 54.606 54.840 -0.025 0.000 0.922 359 L CB 0.967 43.024 42.059 -0.003 0.000 1.280 359 L HN 0.635 nan 8.230 nan 0.000 0.449 360 Q N 1.643 121.406 119.800 -0.060 0.000 2.262 360 Q HA 0.390 4.730 4.340 -0.000 0.000 0.298 360 Q C 1.349 177.351 176.000 0.004 0.000 1.083 360 Q CA 1.434 57.210 55.803 -0.045 0.000 0.962 360 Q CB 0.363 29.066 28.738 -0.059 0.000 1.104 360 Q HN 0.781 nan 8.270 nan 0.000 0.376 361 G N 1.817 110.615 108.800 -0.003 0.000 2.232 361 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.226 361 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.226 361 G C 0.434 175.330 174.900 -0.006 0.000 0.996 361 G CA 0.141 45.241 45.100 -0.001 0.000 0.626 361 G HN 0.492 nan 8.290 nan 0.000 0.509 362 I N -0.004 120.563 120.570 -0.004 0.000 3.534 362 I HA 0.544 4.714 4.170 -0.000 0.000 0.251 362 I C 1.545 177.664 176.117 0.002 0.000 1.136 362 I CA 1.875 63.175 61.300 0.000 0.000 1.475 362 I CB -0.118 37.883 38.000 0.003 0.000 1.526 362 I HN 0.768 nan 8.210 nan 0.000 0.454 363 G N 0.113 108.909 108.800 -0.007 0.000 2.348 363 G HA2 0.443 4.403 3.960 -0.000 0.000 0.296 363 G HA3 0.443 4.403 3.960 -0.000 0.000 0.296 363 G C -1.503 173.385 174.900 -0.020 0.000 1.258 363 G CA -0.198 44.895 45.100 -0.011 0.000 0.868 363 G HN -0.026 nan 8.290 nan 0.000 0.488 364 T N 0.702 115.242 114.554 -0.024 0.000 2.912 364 T HA 0.631 4.981 4.350 -0.000 0.000 0.299 364 T C -1.864 172.816 174.700 -0.034 0.000 1.052 364 T CA -0.434 61.652 62.100 -0.024 0.000 0.996 364 T CB 2.014 70.865 68.868 -0.029 0.000 1.070 364 T HN 0.378 nan 8.240 nan 0.000 0.465 365 D N 1.495 121.887 120.400 -0.014 0.000 2.308 365 D HA 0.569 5.209 4.640 -0.000 0.000 0.242 365 D C -0.817 175.452 176.300 -0.051 0.000 1.059 365 D CA -0.147 53.811 54.000 -0.070 0.000 0.830 365 D CB 1.604 42.403 40.800 -0.002 0.000 1.161 365 D HN 0.173 nan 8.370 nan 0.000 0.494 366 V N 3.481 123.294 119.914 -0.168 0.000 2.417 366 V HA 0.341 4.461 4.120 -0.000 0.000 0.291 366 V C -0.953 175.022 176.094 -0.197 0.000 1.024 366 V CA -0.750 61.505 62.300 -0.075 0.000 0.861 366 V CB 0.889 32.678 31.823 -0.057 0.000 0.985 366 V HN 0.422 nan 8.190 nan 0.000 0.436 367 Y N 4.950 125.240 120.300 -0.016 0.000 2.356 367 Y HA 0.581 5.131 4.550 -0.000 0.000 0.334 367 Y C -0.184 175.714 175.900 -0.004 0.000 0.958 367 Y CA -0.766 57.327 58.100 -0.011 0.000 1.196 367 Y CB 1.595 40.047 38.460 -0.013 0.000 1.137 367 Y HN 0.523 nan 8.280 nan 0.000 0.485 368 L N 5.645 126.928 121.223 0.099 0.000 2.265 368 L HA 0.557 4.897 4.340 -0.000 0.000 0.289 368 L C -0.657 176.265 176.870 0.087 0.000 1.033 368 L CA -0.601 54.288 54.840 0.082 0.000 0.814 368 L CB 0.349 42.442 42.059 0.057 0.000 1.203 368 L HN 0.519 nan 8.230 nan 0.000 0.423 369 R N 6.252 126.802 120.500 0.084 0.000 2.387 369 R HA 0.696 5.036 4.340 -0.000 0.000 0.314 369 R C -1.426 174.915 176.300 0.068 0.000 0.958 369 R CA -0.751 55.385 56.100 0.061 0.000 0.846 369 R CB 1.629 31.957 30.300 0.047 0.000 1.147 369 R HN 0.600 nan 8.270 nan 0.000 0.447 370 L N 2.592 123.856 121.223 0.068 0.000 2.410 370 L HA 0.511 4.851 4.340 -0.000 0.000 0.270 370 L C 0.051 176.954 176.870 0.054 0.000 0.983 370 L CA -0.881 54.031 54.840 0.120 0.000 0.822 370 L CB 2.428 44.673 42.059 0.309 0.000 1.285 370 L HN 0.428 nan 8.230 nan 0.000 0.409 371 R N 1.641 122.158 120.500 0.029 0.000 2.594 371 R HA 0.183 4.523 4.340 -0.000 0.000 0.272 371 R C -0.196 176.131 176.300 0.045 0.000 1.074 371 R CA -0.495 55.603 56.100 -0.003 0.000 1.105 371 R CB 0.528 30.829 30.300 0.002 0.000 1.008 371 R HN 0.510 nan 8.270 nan 0.000 0.472 372 H N 2.750 121.885 119.070 0.108 0.000 2.679 372 H HA 0.040 4.596 4.556 -0.000 0.000 0.369 372 H C 0.499 175.866 175.328 0.066 0.000 1.178 372 H CA -0.043 56.090 56.048 0.141 0.000 1.419 372 H CB 0.663 30.435 29.762 0.017 0.000 1.458 372 H HN 0.368 nan 8.280 nan 0.000 0.605 373 I N 3.206 123.926 120.570 0.251 0.000 2.662 373 I HA -0.184 3.986 4.170 -0.000 0.000 0.285 373 I C 1.133 177.291 176.117 0.067 0.000 1.161 373 I CA 0.246 61.602 61.300 0.093 0.000 1.415 373 I CB -0.537 37.525 38.000 0.103 0.000 1.385 373 I HN 0.772 nan 8.210 nan 0.000 0.552 374 D N 4.753 125.169 120.400 0.025 0.000 2.864 374 D HA -0.219 4.421 4.640 -0.000 0.000 0.219 374 D C 0.407 176.720 176.300 0.022 0.000 1.184 374 D CA 1.184 55.194 54.000 0.016 0.000 0.604 374 D CB -0.674 40.129 40.800 0.005 0.000 1.045 374 D HN 0.837 nan 8.370 nan 0.000 0.409 375 G N -0.544 108.279 108.800 0.037 0.000 2.586 375 G HA2 0.487 4.447 3.960 -0.000 0.000 0.105 375 G HA3 0.487 4.447 3.960 -0.000 0.000 0.105 375 G C -1.347 173.563 174.900 0.017 0.000 1.129 375 G CA -0.279 44.833 45.100 0.019 0.000 1.127 375 G HN 0.546 nan 8.290 nan 0.000 0.532 376 R N -0.018 120.458 120.500 -0.040 0.000 2.549 376 R HA 0.753 5.093 4.340 -0.000 0.000 0.291 376 R C -1.047 175.127 176.300 -0.209 0.000 1.164 376 R CA -0.652 55.384 56.100 -0.107 0.000 0.973 376 R CB 1.985 32.254 30.300 -0.052 0.000 1.210 376 R HN 0.622 nan 8.270 nan 0.000 0.422 377 E N 1.766 121.685 120.200 -0.468 0.000 2.446 377 E HA 0.486 4.836 4.350 -0.000 0.000 0.276 377 E C -1.093 175.190 176.600 -0.529 0.000 0.969 377 E CA -0.754 55.419 56.400 -0.379 0.000 0.800 377 E CB 2.242 31.821 29.700 -0.202 0.000 1.341 377 E HN 0.684 nan 8.360 nan 0.000 0.460 378 E N 0.000 120.069 120.200 -0.219 0.000 2.725 378 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 378 E CA 0.000 56.335 56.400 -0.108 0.000 0.976 378 E CB 0.000 29.615 29.700 -0.142 0.000 0.812 378 E HN 0.000 nan 8.360 nan 0.000 0.440