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 1qgn_1_E DATA FIRST_RESID 48 DATA SEQUENCE MKYASFLNSD GSVAIHAGER LGRGIVTDAI TTPVVNTSAY FFNKTSELID DATA SEQUENCE FKEKRRASFE YGRYGNPTTV VLEEKISALE GAESTLLMAS GMCASTVMLL DATA SEQUENCE ALVPAGGHIV TTTDCYRKTR IFIETILPKM GITATVIDPA DVGALELALN DATA SEQUENCE QKKVNLFFTE SPTNPFLRCV DIELVSKLCH EKGALVCIDG TFATPLNQKA DATA SEQUENCE LALGADLVLH SATKFLGGHN DVLAGCISGP LKLVSEIRNL HHILGGALNP DATA SEQUENCE NAAYLIIRGM KTLHLRVQQQ NSTALRMAEI LEAHPKVRHV YYPGLQSHPE DATA SEQUENCE HHIAKKQMTG FGGAVSFEVD GDLLTTAKFV DALKIPYIAP SFGGCESIVD DATA SEQUENCE QPAIMSYWDL SQSDRAKYGI MDNLVRFSFG VEDFDDLKAD ILQALDSI 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 48 M HA 0.000 nan 4.480 nan 0.000 0.227 48 M C 0.000 176.306 176.300 0.010 0.000 1.140 48 M CA 0.000 55.303 55.300 0.005 0.000 0.988 48 M CB 0.000 nan 32.600 nan 0.000 1.302 49 K N -0.580 119.820 120.400 0.001 0.000 2.502 49 K HA 0.925 5.246 4.320 0.001 0.000 0.256 49 K C 0.480 177.100 176.600 0.034 0.000 1.053 49 K CA 0.395 56.690 56.287 0.013 0.000 1.002 49 K CB 0.166 32.658 32.500 -0.013 0.000 1.384 49 K HN 2.002 nan 8.250 nan 0.000 0.537 50 Y N -0.148 120.095 120.300 -0.094 0.000 2.296 50 Y HA 0.589 5.140 4.550 0.001 0.000 0.271 50 Y C 0.838 176.637 175.900 -0.168 0.000 1.102 50 Y CA 0.969 59.006 58.100 -0.106 0.000 1.147 50 Y CB 0.277 38.672 38.460 -0.109 0.000 1.070 50 Y HN 0.732 nan 8.280 nan 0.000 0.495 51 A N -0.234 122.439 122.820 -0.245 0.000 2.337 51 A HA 0.463 4.784 4.320 0.001 0.000 0.329 51 A C 0.804 178.117 177.584 -0.452 0.000 1.146 51 A CA 0.038 51.716 52.037 -0.598 0.000 0.800 51 A CB 0.679 18.913 19.000 -1.275 0.000 1.220 51 A HN 0.527 nan 8.150 nan 0.000 0.472 52 S N 0.625 116.136 115.700 -0.315 0.000 2.489 52 S HA -0.069 4.402 4.470 0.001 0.000 0.228 52 S C 0.961 175.520 174.600 -0.069 0.000 0.995 52 S CA 1.305 59.433 58.200 -0.120 0.000 0.934 52 S CB -0.645 62.550 63.200 -0.009 0.000 0.771 52 S HN 1.150 nan 8.310 nan 0.000 0.522 53 F N 0.580 120.525 119.950 -0.009 0.000 2.732 53 F HA 0.581 5.108 4.527 0.001 0.000 0.303 53 F C 0.046 175.845 175.800 -0.002 0.000 1.110 53 F CA -0.991 57.002 58.000 -0.011 0.000 1.355 53 F CB -0.250 38.734 39.000 -0.026 0.000 1.081 53 F HN -0.001 nan 8.300 nan 0.000 0.565 54 L N 2.301 123.337 121.223 -0.313 0.000 2.366 54 L HA 0.402 4.743 4.340 0.001 0.000 0.266 54 L C 0.084 176.898 176.870 -0.094 0.000 1.010 54 L CA -0.277 54.465 54.840 -0.163 0.000 0.879 54 L CB 1.007 42.922 42.059 -0.241 0.000 1.228 54 L HN 0.118 nan 8.230 nan 0.000 0.439 55 N N 0.434 119.115 118.700 -0.033 0.000 2.236 55 N HA 0.023 4.764 4.740 0.001 0.000 0.196 55 N C 0.318 175.817 175.510 -0.018 0.000 1.114 55 N CA 0.067 53.103 53.050 -0.023 0.000 0.859 55 N CB 1.350 39.833 38.487 -0.006 0.000 0.982 55 N HN 0.439 nan 8.380 nan 0.000 0.493 56 S N 0.237 115.926 115.700 -0.019 0.000 2.503 56 S HA 0.241 4.712 4.470 0.001 0.000 0.301 56 S C 0.439 175.010 174.600 -0.049 0.000 1.087 56 S CA -0.551 57.636 58.200 -0.021 0.000 1.042 56 S CB 1.678 64.876 63.200 -0.003 0.000 1.043 56 S HN -0.136 nan 8.310 nan 0.000 0.489 57 D N 3.798 124.168 120.400 -0.050 0.000 2.190 57 D HA -0.052 4.589 4.640 0.001 0.000 0.200 57 D C 1.901 178.114 176.300 -0.145 0.000 0.992 57 D CA 1.759 55.714 54.000 -0.075 0.000 0.854 57 D CB -0.560 40.209 40.800 -0.051 0.000 0.936 57 D HN 0.761 nan 8.370 nan 0.000 0.462 58 G N -0.016 108.675 108.800 -0.182 0.000 2.433 58 G HA2 -0.229 3.732 3.960 0.001 0.000 0.216 58 G HA3 -0.229 3.732 3.960 0.001 0.000 0.216 58 G C 1.851 176.497 174.900 -0.424 0.000 1.186 58 G CA 0.954 45.735 45.100 -0.531 0.000 0.779 58 G HN 0.245 nan 8.290 nan 0.000 0.543 59 S N -0.139 115.460 115.700 -0.168 0.000 2.419 59 S HA -0.077 4.393 4.470 0.001 0.000 0.233 59 S C 2.431 177.021 174.600 -0.016 0.000 1.016 59 S CA 1.001 59.187 58.200 -0.024 0.000 0.974 59 S CB -0.093 63.127 63.200 0.034 0.000 0.786 59 S HN 0.177 nan 8.310 nan 0.000 0.492 60 V N 1.706 121.563 119.914 -0.093 0.000 2.302 60 V HA -0.090 4.030 4.120 0.001 0.000 0.243 60 V C 2.616 178.608 176.094 -0.171 0.000 1.036 60 V CA 1.510 63.736 62.300 -0.124 0.000 1.020 60 V CB -1.134 30.621 31.823 -0.113 0.000 0.657 60 V HN 0.517 nan 8.190 nan 0.000 0.453 61 A N -0.423 122.290 122.820 -0.178 0.000 2.084 61 A HA -0.197 4.124 4.320 0.001 0.000 0.221 61 A C 2.125 179.599 177.584 -0.183 0.000 1.161 61 A CA 1.952 53.885 52.037 -0.173 0.000 0.653 61 A CB -0.507 18.396 19.000 -0.163 0.000 0.802 61 A HN 0.556 nan 8.150 nan 0.000 0.457 62 I N -2.427 118.024 120.570 -0.199 0.000 2.364 62 I HA -0.089 4.082 4.170 0.001 0.000 0.241 62 I C 2.130 178.054 176.117 -0.322 0.000 1.082 62 I CA 1.159 62.309 61.300 -0.250 0.000 1.401 62 I CB -0.319 37.519 38.000 -0.270 0.000 1.126 62 I HN 0.350 nan 8.210 nan 0.000 0.429 63 H N 0.590 119.587 119.070 -0.122 0.000 2.562 63 H HA 0.330 4.887 4.556 0.001 0.000 0.267 63 H C 0.935 176.052 175.328 -0.351 0.000 0.959 63 H CA 0.188 56.170 56.048 -0.110 0.000 1.204 63 H CB 0.019 29.805 29.762 0.039 0.000 1.430 63 H HN 0.221 nan 8.280 nan 0.000 0.545 64 A N 0.883 123.422 122.820 -0.469 0.000 2.548 64 A HA 0.367 4.688 4.320 0.001 0.000 0.247 64 A C 1.606 178.819 177.584 -0.617 0.000 1.067 64 A CA 0.825 52.249 52.037 -1.022 0.000 0.757 64 A CB -0.776 17.853 19.000 -0.619 0.000 0.996 64 A HN 0.698 nan 8.150 nan 0.000 0.504 65 G N 1.832 110.267 108.800 -0.609 0.000 2.159 65 G HA2 -0.236 3.725 3.960 0.001 0.000 0.256 65 G HA3 -0.236 3.725 3.960 0.001 0.000 0.256 65 G C 0.318 175.244 174.900 0.043 0.000 0.977 65 G CA 0.908 45.966 45.100 -0.071 0.000 0.652 65 G HN 0.814 nan 8.290 nan 0.000 0.531 66 E N -1.787 118.455 120.200 0.070 0.000 3.454 66 E HA 0.180 4.530 4.350 0.001 0.000 0.208 66 E C 2.017 178.752 176.600 0.226 0.000 1.153 66 E CA -0.118 56.357 56.400 0.125 0.000 1.553 66 E CB -0.080 29.653 29.700 0.054 0.000 1.423 66 E HN 0.074 nan 8.360 nan 0.000 0.662 67 R N 1.774 122.463 120.500 0.314 0.000 2.134 67 R HA -0.112 4.229 4.340 0.001 0.000 0.248 67 R C 1.839 178.322 176.300 0.305 0.000 1.143 67 R CA 1.641 57.965 56.100 0.374 0.000 0.957 67 R CB -0.589 30.002 30.300 0.484 0.000 0.867 67 R HN 0.186 nan 8.270 nan 0.000 0.441 68 L N -1.244 120.193 121.223 0.355 0.000 2.592 68 L HA 0.305 4.646 4.340 0.001 0.000 0.227 68 L C 0.607 177.551 176.870 0.124 0.000 1.127 68 L CA 0.172 55.118 54.840 0.177 0.000 0.884 68 L CB 0.049 42.105 42.059 -0.005 0.000 1.065 68 L HN 0.440 nan 8.230 nan 0.000 0.457 69 G N -0.349 108.544 108.800 0.155 0.000 2.312 69 G HA2 0.031 3.991 3.960 0.001 0.000 0.347 69 G HA3 0.031 3.991 3.960 0.001 0.000 0.347 69 G C -0.438 174.531 174.900 0.115 0.000 1.564 69 G CA -0.722 44.442 45.100 0.106 0.000 0.981 69 G HN -0.060 nan 8.290 nan 0.000 0.678 70 R N -0.438 120.113 120.500 0.085 0.000 2.412 70 R HA 0.436 4.777 4.340 0.001 0.000 0.212 70 R C 1.936 178.276 176.300 0.066 0.000 0.878 70 R CA 1.449 57.599 56.100 0.083 0.000 1.022 70 R CB 0.517 30.863 30.300 0.077 0.000 1.265 70 R HN 1.994 nan 8.270 nan 0.000 0.620 71 G N 0.781 109.606 108.800 0.043 0.000 2.399 71 G HA2 -0.240 3.720 3.960 0.001 0.000 0.216 71 G HA3 -0.240 3.720 3.960 0.001 0.000 0.216 71 G C -0.097 174.809 174.900 0.010 0.000 1.096 71 G CA -0.040 45.070 45.100 0.016 0.000 0.650 71 G HN 0.206 nan 8.290 nan 0.000 0.512 72 I N 3.577 124.168 120.570 0.036 0.000 2.316 72 I HA 0.482 4.653 4.170 0.001 0.000 0.286 72 I C 0.902 177.038 176.117 0.032 0.000 1.107 72 I CA -0.542 60.779 61.300 0.035 0.000 1.219 72 I CB 0.298 38.333 38.000 0.058 0.000 1.455 72 I HN 0.073 nan 8.210 nan 0.000 0.498 73 V N 7.695 127.621 119.914 0.021 0.000 2.644 73 V HA 0.150 4.271 4.120 0.001 0.000 0.305 73 V C 0.623 176.732 176.094 0.025 0.000 1.053 73 V CA 0.475 62.789 62.300 0.022 0.000 1.186 73 V CB -0.002 31.829 31.823 0.013 0.000 0.895 73 V HN 0.875 nan 8.190 nan 0.000 0.490 74 T N 1.040 115.612 114.554 0.030 0.000 2.786 74 T HA 0.382 4.732 4.350 0.001 0.000 0.316 74 T C -0.398 174.320 174.700 0.030 0.000 1.503 74 T CA -0.417 61.700 62.100 0.028 0.000 1.019 74 T CB 1.866 70.752 68.868 0.030 0.000 1.415 74 T HN 0.687 nan 8.240 nan 0.000 0.496 75 D N -0.660 119.755 120.400 0.026 0.000 2.462 75 D HA 0.424 5.065 4.640 0.001 0.000 0.221 75 D C 0.573 176.890 176.300 0.029 0.000 1.173 75 D CA -0.430 53.586 54.000 0.027 0.000 0.831 75 D CB -0.066 40.746 40.800 0.020 0.000 1.001 75 D HN 0.789 nan 8.370 nan 0.000 0.499 76 A N 0.226 123.065 122.820 0.032 0.000 2.286 76 A HA 0.531 4.852 4.320 0.001 0.000 0.286 76 A C 1.172 178.784 177.584 0.045 0.000 1.097 76 A CA -0.638 51.419 52.037 0.033 0.000 0.821 76 A CB 0.590 19.606 19.000 0.028 0.000 1.076 76 A HN 0.113 nan 8.150 nan 0.000 0.490 77 I N 0.092 120.690 120.570 0.047 0.000 2.406 77 I HA -0.058 4.113 4.170 0.001 0.000 0.249 77 I C 1.620 177.773 176.117 0.060 0.000 1.122 77 I CA 1.510 62.843 61.300 0.056 0.000 1.431 77 I CB -0.100 37.931 38.000 0.050 0.000 1.087 77 I HN 0.829 nan 8.210 nan 0.000 0.424 78 T N -2.313 112.281 114.554 0.068 0.000 2.912 78 T HA 0.272 4.623 4.350 0.001 0.000 0.280 78 T C 0.207 174.973 174.700 0.110 0.000 0.989 78 T CA -0.596 61.564 62.100 0.100 0.000 0.995 78 T CB 1.340 70.303 68.868 0.159 0.000 1.077 78 T HN -0.133 nan 8.240 nan 0.000 0.531 79 T N 3.686 118.337 114.554 0.162 0.000 2.832 79 T HA 0.447 4.798 4.350 0.001 0.000 0.296 79 T C -2.342 172.422 174.700 0.107 0.000 0.968 79 T CA -0.600 61.584 62.100 0.140 0.000 1.107 79 T CB 0.534 69.495 68.868 0.154 0.000 0.916 79 T HN 0.536 nan 8.240 nan 0.000 0.517 80 P HA 0.287 nan 4.420 nan 0.000 0.280 80 P C -0.855 176.418 177.300 -0.046 0.000 1.244 80 P CA -0.568 62.513 63.100 -0.032 0.000 0.784 80 P CB 0.486 32.180 31.700 -0.010 0.000 0.913 81 V N 4.117 123.948 119.914 -0.139 0.000 2.427 81 V HA 0.068 4.189 4.120 0.001 0.000 0.268 81 V C 0.490 176.546 176.094 -0.064 0.000 1.046 81 V CA -0.265 61.967 62.300 -0.114 0.000 0.970 81 V CB 0.848 32.550 31.823 -0.203 0.000 1.001 81 V HN 0.258 nan 8.190 nan 0.000 0.476 82 V N 5.774 125.673 119.914 -0.024 0.000 2.288 82 V HA 0.251 4.372 4.120 0.001 0.000 0.266 82 V C 0.570 176.642 176.094 -0.038 0.000 1.048 82 V CA -0.505 61.789 62.300 -0.009 0.000 0.842 82 V CB 0.629 32.484 31.823 0.053 0.000 1.064 82 V HN 0.816 nan 8.190 nan 0.000 0.472 83 N N 3.520 122.184 118.700 -0.060 0.000 2.807 83 N HA 0.176 4.916 4.740 0.001 0.000 0.259 83 N C -0.038 175.407 175.510 -0.108 0.000 1.149 83 N CA 0.175 53.177 53.050 -0.080 0.000 1.042 83 N CB 1.180 39.623 38.487 -0.073 0.000 1.367 83 N HN 0.644 nan 8.380 nan 0.000 0.516 84 T N -1.237 113.221 114.554 -0.160 0.000 2.903 84 T HA 0.288 4.639 4.350 0.001 0.000 0.299 84 T C 0.945 175.453 174.700 -0.320 0.000 1.093 84 T CA -0.581 61.372 62.100 -0.245 0.000 1.002 84 T CB 1.015 69.670 68.868 -0.355 0.000 1.127 84 T HN 0.252 nan 8.240 nan 0.000 0.488 85 S N 1.623 117.146 115.700 -0.294 0.000 2.511 85 S HA 0.656 5.127 4.470 0.001 0.000 0.214 85 S C 0.563 174.951 174.600 -0.353 0.000 0.997 85 S CA 0.119 58.128 58.200 -0.318 0.000 0.908 85 S CB 0.242 63.344 63.200 -0.163 0.000 0.803 85 S HN 1.106 nan 8.310 nan 0.000 0.504 86 A N 0.272 122.875 122.820 -0.361 0.000 2.606 86 A HA 0.745 5.066 4.320 0.001 0.000 0.293 86 A C -2.012 175.276 177.584 -0.493 0.000 1.082 86 A CA -0.855 51.057 52.037 -0.209 0.000 0.685 86 A CB 0.811 19.875 19.000 0.105 0.000 1.284 86 A HN 0.301 nan 8.150 nan 0.000 0.408 87 Y N 0.162 120.501 120.300 0.066 0.000 2.393 87 Y HA 0.603 5.153 4.550 0.001 0.000 0.341 87 Y C -0.001 175.835 175.900 -0.105 0.000 0.988 87 Y CA -0.680 57.363 58.100 -0.095 0.000 1.078 87 Y CB 1.560 39.879 38.460 -0.234 0.000 1.203 87 Y HN 0.733 nan 8.280 nan 0.000 0.453 88 F N 0.275 120.180 119.950 -0.074 0.000 2.457 88 F HA 0.884 5.412 4.527 0.001 0.000 0.330 88 F C -1.530 174.104 175.800 -0.277 0.000 1.069 88 F CA -1.785 56.199 58.000 -0.028 0.000 1.009 88 F CB 0.782 39.799 39.000 0.028 0.000 1.276 88 F HN 0.158 nan 8.300 nan 0.000 0.492 89 F N 0.687 120.815 119.950 0.297 0.000 2.546 89 F HA 0.422 4.950 4.527 0.001 0.000 0.320 89 F C 1.075 177.056 175.800 0.303 0.000 1.076 89 F CA -0.992 57.103 58.000 0.159 0.000 0.928 89 F CB 1.473 40.527 39.000 0.090 0.000 1.189 89 F HN 0.477 nan 8.300 nan 0.000 0.465 90 N N 1.247 120.166 118.700 0.364 0.000 2.216 90 N HA -0.062 4.678 4.740 0.001 0.000 0.183 90 N C -0.434 175.198 175.510 0.203 0.000 1.017 90 N CA 0.998 54.215 53.050 0.277 0.000 0.861 90 N CB 0.112 38.714 38.487 0.192 0.000 0.986 90 N HN 0.606 nan 8.380 nan 0.000 0.428 91 K N -1.966 118.554 120.400 0.200 0.000 2.578 91 K HA 0.345 4.666 4.320 0.001 0.000 0.269 91 K C 0.082 176.752 176.600 0.117 0.000 0.941 91 K CA -0.573 55.794 56.287 0.133 0.000 0.847 91 K CB 0.851 33.408 32.500 0.095 0.000 1.397 91 K HN -0.362 nan 8.250 nan 0.000 0.422 92 T N 0.190 114.786 114.554 0.070 0.000 2.751 92 T HA -0.306 4.044 4.350 0.001 0.000 0.268 92 T C 1.888 176.606 174.700 0.030 0.000 1.045 92 T CA 2.424 64.540 62.100 0.026 0.000 1.142 92 T CB -0.348 68.528 68.868 0.013 0.000 0.851 92 T HN 0.761 nan 8.240 nan 0.000 0.474 93 S N 1.698 117.428 115.700 0.050 0.000 2.359 93 S HA -0.245 4.226 4.470 0.001 0.000 0.223 93 S C 1.942 176.587 174.600 0.075 0.000 1.039 93 S CA 1.780 60.011 58.200 0.051 0.000 1.042 93 S CB -0.438 62.794 63.200 0.053 0.000 0.915 93 S HN 0.676 nan 8.310 nan 0.000 0.439 94 E N 0.506 120.777 120.200 0.119 0.000 2.204 94 E HA -0.070 4.281 4.350 0.001 0.000 0.194 94 E C 2.055 178.803 176.600 0.247 0.000 0.989 94 E CA 1.019 57.528 56.400 0.182 0.000 0.824 94 E CB -0.309 29.519 29.700 0.213 0.000 0.756 94 E HN 0.527 nan 8.360 nan 0.000 0.477 95 L N 0.884 122.177 121.223 0.116 0.000 2.093 95 L HA -0.102 4.239 4.340 0.001 0.000 0.208 95 L C 1.914 178.783 176.870 -0.000 0.000 1.085 95 L CA 1.430 56.167 54.840 -0.171 0.000 0.755 95 L CB -0.093 41.679 42.059 -0.478 0.000 0.904 95 L HN 0.061 nan 8.230 nan 0.000 0.435 96 I N -0.578 119.998 120.570 0.010 0.000 2.233 96 I HA -0.224 3.947 4.170 0.001 0.000 0.243 96 I C 2.092 178.223 176.117 0.024 0.000 1.093 96 I CA 1.059 62.358 61.300 -0.002 0.000 1.380 96 I CB -0.502 37.495 38.000 -0.005 0.000 1.067 96 I HN 0.237 nan 8.210 nan 0.000 0.413 97 D N 0.944 121.389 120.400 0.074 0.000 2.127 97 D HA -0.277 4.364 4.640 0.001 0.000 0.190 97 D C 1.936 178.294 176.300 0.098 0.000 1.000 97 D CA 1.639 55.688 54.000 0.081 0.000 0.839 97 D CB -0.548 40.319 40.800 0.111 0.000 0.955 97 D HN 0.300 nan 8.370 nan 0.000 0.446 98 F N 1.829 121.818 119.950 0.064 0.000 2.120 98 F HA -0.205 4.322 4.527 0.001 0.000 0.300 98 F C 1.859 177.685 175.800 0.043 0.000 1.095 98 F CA 1.386 59.438 58.000 0.087 0.000 1.249 98 F CB -0.052 39.093 39.000 0.243 0.000 0.995 98 F HN -0.212 nan 8.300 nan 0.000 0.480 99 K N 0.757 120.935 120.400 -0.371 0.000 2.283 99 K HA -0.093 4.227 4.320 0.001 0.000 0.202 99 K C 1.167 177.585 176.600 -0.303 0.000 1.048 99 K CA 1.232 57.234 56.287 -0.474 0.000 0.948 99 K CB -0.410 31.962 32.500 -0.214 0.000 0.742 99 K HN 0.554 nan 8.250 nan 0.000 0.458 100 E N 0.693 120.785 120.200 -0.180 0.000 2.437 100 E HA 0.046 4.396 4.350 0.001 0.000 0.195 100 E C -0.526 176.015 176.600 -0.098 0.000 1.029 100 E CA -0.229 56.103 56.400 -0.114 0.000 0.948 100 E CB 0.311 29.975 29.700 -0.060 0.000 1.082 100 E HN -0.069 nan 8.360 nan 0.000 0.456 101 K N 0.366 120.679 120.400 -0.145 0.000 3.069 101 K HA -0.224 4.096 4.320 0.001 0.000 0.267 101 K C 0.673 177.261 176.600 -0.020 0.000 1.082 101 K CA 0.462 56.698 56.287 -0.086 0.000 0.782 101 K CB -1.343 31.113 32.500 -0.073 0.000 1.230 101 K HN 0.138 nan 8.250 nan 0.000 0.488 102 R N -0.507 119.996 120.500 0.006 0.000 2.365 102 R HA 0.184 4.525 4.340 0.001 0.000 0.223 102 R C 0.594 176.930 176.300 0.061 0.000 0.899 102 R CA 0.032 56.148 56.100 0.027 0.000 1.059 102 R CB 0.525 30.839 30.300 0.024 0.000 1.086 102 R HN 0.224 nan 8.270 nan 0.000 0.522 103 R N -0.355 120.213 120.500 0.113 0.000 2.799 103 R HA 0.567 4.907 4.340 0.001 0.000 0.270 103 R C -1.946 174.487 176.300 0.221 0.000 1.010 103 R CA -0.546 55.642 56.100 0.148 0.000 0.916 103 R CB 1.889 32.308 30.300 0.198 0.000 1.228 103 R HN 0.009 nan 8.270 nan 0.000 0.469 104 A N 1.106 123.988 122.820 0.103 0.000 2.337 104 A HA 0.725 5.046 4.320 0.001 0.000 0.329 104 A C -1.022 176.456 177.584 -0.178 0.000 1.146 104 A CA -0.377 51.687 52.037 0.044 0.000 0.800 104 A CB 1.679 20.629 19.000 -0.083 0.000 1.220 104 A HN 0.663 nan 8.150 nan 0.000 0.472 105 S N 0.415 115.934 115.700 -0.302 0.000 2.586 105 S HA 0.505 4.976 4.470 0.001 0.000 0.277 105 S C -0.719 173.543 174.600 -0.563 0.000 1.131 105 S CA -0.467 57.305 58.200 -0.713 0.000 0.848 105 S CB 0.199 62.740 63.200 -1.098 0.000 1.091 105 S HN 0.543 nan 8.310 nan 0.000 0.453 106 F N 2.115 121.758 119.950 -0.513 0.000 2.512 106 F HA 0.334 4.862 4.527 0.001 0.000 0.296 106 F C 2.072 177.850 175.800 -0.036 0.000 1.110 106 F CA 1.105 58.902 58.000 -0.339 0.000 1.446 106 F CB -0.330 38.207 39.000 -0.772 0.000 1.092 106 F HN 0.959 nan 8.300 nan 0.000 0.554 107 E N -1.043 119.191 120.200 0.056 0.000 4.153 107 E HA -0.395 3.956 4.350 0.001 0.000 0.193 107 E C -0.273 176.691 176.600 0.608 0.000 1.249 107 E CA 1.890 58.499 56.400 0.349 0.000 2.292 107 E CB -1.276 28.719 29.700 0.491 0.000 1.844 107 E HN 0.292 nan 8.360 nan 0.000 0.356 108 Y N -0.111 120.409 120.300 0.368 0.000 2.509 108 Y HA 0.540 5.091 4.550 0.001 0.000 0.341 108 Y C 1.014 176.929 175.900 0.024 0.000 1.038 108 Y CA 0.120 58.270 58.100 0.084 0.000 1.089 108 Y CB 1.780 40.086 38.460 -0.257 0.000 1.241 108 Y HN 0.173 nan 8.280 nan 0.000 0.468 109 G N 2.721 111.048 108.800 -0.789 0.000 2.432 109 G HA2 -0.194 3.767 3.960 0.001 0.000 0.219 109 G HA3 -0.194 3.767 3.960 0.001 0.000 0.219 109 G C 1.431 175.998 174.900 -0.555 0.000 1.135 109 G CA 0.441 45.197 45.100 -0.574 0.000 0.767 109 G HN 0.647 nan 8.290 nan 0.000 0.550 110 R N -0.879 119.126 120.500 -0.825 0.000 2.316 110 R HA 0.003 4.344 4.340 0.001 0.000 0.202 110 R C 0.911 177.037 176.300 -0.289 0.000 1.029 110 R CA 0.527 56.335 56.100 -0.486 0.000 1.018 110 R CB -0.029 30.039 30.300 -0.387 0.000 0.888 110 R HN 0.507 nan 8.270 nan 0.000 0.471 111 Y N -1.641 118.572 120.300 -0.145 0.000 2.467 111 Y HA 0.424 4.974 4.550 0.001 0.000 0.250 111 Y C 0.938 176.814 175.900 -0.040 0.000 1.155 111 Y CA -0.164 57.769 58.100 -0.279 0.000 1.249 111 Y CB 0.976 39.277 38.460 -0.264 0.000 1.146 111 Y HN 0.041 nan 8.280 nan 0.000 0.524 112 G N 0.210 108.965 108.800 -0.075 0.000 2.352 112 G HA2 0.258 4.219 3.960 0.001 0.000 0.302 112 G HA3 0.258 4.219 3.960 0.001 0.000 0.302 112 G C -2.072 172.206 174.900 -1.037 0.000 1.370 112 G CA -0.949 43.841 45.100 -0.518 0.000 0.918 112 G HN 0.080 nan 8.290 nan 0.000 0.610 113 N N 0.069 117.827 118.700 -1.570 0.000 2.710 113 N HA 0.384 5.124 4.740 0.001 0.000 0.257 113 N C -2.230 172.917 175.510 -0.604 0.000 1.140 113 N CA -0.991 51.508 53.050 -0.919 0.000 0.953 113 N CB 2.862 41.170 38.487 -0.298 0.000 1.664 113 N HN 0.194 nan 8.380 nan 0.000 0.497 114 P HA -0.128 nan 4.420 nan 0.000 0.215 114 P C 1.203 178.554 177.300 0.085 0.000 1.157 114 P CA 1.821 65.042 63.100 0.202 0.000 0.868 114 P CB -0.027 31.808 31.700 0.225 0.000 0.788 115 T N -2.164 112.417 114.554 0.044 0.000 3.113 115 T HA -0.013 4.338 4.350 0.001 0.000 0.263 115 T C 1.533 176.248 174.700 0.025 0.000 1.143 115 T CA 1.539 63.667 62.100 0.048 0.000 1.090 115 T CB -0.781 68.116 68.868 0.048 0.000 0.922 115 T HN 0.050 nan 8.240 nan 0.000 0.521 116 T N 0.642 115.180 114.554 -0.025 0.000 3.033 116 T HA 0.078 4.428 4.350 0.001 0.000 0.248 116 T C 2.026 176.718 174.700 -0.014 0.000 1.040 116 T CA 0.983 63.061 62.100 -0.036 0.000 1.133 116 T CB -0.020 68.799 68.868 -0.082 0.000 0.895 116 T HN 0.392 nan 8.240 nan 0.000 0.465 117 V N 0.877 120.795 119.914 0.006 0.000 2.392 117 V HA -0.139 3.982 4.120 0.001 0.000 0.249 117 V C 2.439 178.567 176.094 0.057 0.000 1.059 117 V CA 1.284 63.627 62.300 0.071 0.000 1.051 117 V CB -1.670 30.264 31.823 0.184 0.000 0.658 117 V HN 0.262 nan 8.190 nan 0.000 0.455 118 V N 0.420 120.366 119.914 0.053 0.000 2.252 118 V HA -0.285 3.836 4.120 0.001 0.000 0.249 118 V C 2.568 178.661 176.094 -0.002 0.000 1.056 118 V CA 2.623 64.944 62.300 0.034 0.000 1.022 118 V CB -0.773 31.073 31.823 0.037 0.000 0.641 118 V HN 0.590 nan 8.190 nan 0.000 0.445 119 L N -0.103 121.113 121.223 -0.012 0.000 2.131 119 L HA -0.161 4.179 4.340 0.001 0.000 0.210 119 L C 2.278 179.129 176.870 -0.031 0.000 1.092 119 L CA 1.884 56.702 54.840 -0.036 0.000 0.759 119 L CB -0.720 41.316 42.059 -0.039 0.000 0.903 119 L HN 0.391 nan 8.230 nan 0.000 0.435 120 E N -0.558 119.636 120.200 -0.009 0.000 2.072 120 E HA -0.197 4.154 4.350 0.001 0.000 0.191 120 E C 1.962 178.564 176.600 0.003 0.000 0.985 120 E CA 1.413 57.813 56.400 0.000 0.000 0.801 120 E CB -0.021 29.694 29.700 0.024 0.000 0.750 120 E HN 0.652 nan 8.360 nan 0.000 0.452 121 E N 0.655 120.863 120.200 0.013 0.000 2.208 121 E HA -0.151 4.200 4.350 0.001 0.000 0.193 121 E C 1.985 178.566 176.600 -0.032 0.000 0.988 121 E CA 0.531 56.942 56.400 0.019 0.000 0.828 121 E CB 0.032 29.765 29.700 0.055 0.000 0.763 121 E HN 0.078 nan 8.360 nan 0.000 0.478 122 K N 1.362 121.721 120.400 -0.068 0.000 2.025 122 K HA -0.131 4.190 4.320 0.001 0.000 0.207 122 K C 2.068 178.607 176.600 -0.103 0.000 1.049 122 K CA 1.042 57.253 56.287 -0.127 0.000 0.933 122 K CB -0.037 32.388 32.500 -0.126 0.000 0.714 122 K HN 0.009 nan 8.250 nan 0.000 0.438 123 I N 0.861 121.387 120.570 -0.075 0.000 2.315 123 I HA -0.228 3.943 4.170 0.001 0.000 0.248 123 I C 2.192 178.284 176.117 -0.041 0.000 1.117 123 I CA 0.914 62.172 61.300 -0.069 0.000 1.404 123 I CB -0.072 37.890 38.000 -0.064 0.000 1.071 123 I HN 0.148 nan 8.210 nan 0.000 0.419 124 S N 0.487 116.174 115.700 -0.021 0.000 2.400 124 S HA -0.185 4.286 4.470 0.001 0.000 0.232 124 S C 2.195 176.796 174.600 0.001 0.000 1.025 124 S CA 1.301 59.503 58.200 0.002 0.000 0.993 124 S CB -0.291 62.920 63.200 0.018 0.000 0.808 124 S HN 0.554 nan 8.310 nan 0.000 0.478 125 A N 1.464 124.273 122.820 -0.019 0.000 1.855 125 A HA 0.035 4.356 4.320 0.001 0.000 0.215 125 A C 2.091 179.657 177.584 -0.030 0.000 1.191 125 A CA 1.029 53.056 52.037 -0.018 0.000 0.613 125 A CB -0.777 18.181 19.000 -0.070 0.000 0.829 125 A HN 0.437 nan 8.150 nan 0.000 0.442 126 L N -0.336 120.855 121.223 -0.055 0.000 2.013 126 L HA -0.201 4.140 4.340 0.001 0.000 0.212 126 L C 2.338 179.194 176.870 -0.023 0.000 1.073 126 L CA 1.525 56.334 54.840 -0.052 0.000 0.753 126 L CB -0.533 41.482 42.059 -0.074 0.000 0.890 126 L HN 0.423 nan 8.230 nan 0.000 0.432 127 E N -0.144 120.051 120.200 -0.008 0.000 2.481 127 E HA -0.004 4.347 4.350 0.001 0.000 0.195 127 E C 1.370 177.983 176.600 0.021 0.000 1.047 127 E CA 0.752 57.164 56.400 0.020 0.000 0.867 127 E CB 0.122 29.849 29.700 0.045 0.000 0.858 127 E HN 0.544 nan 8.360 nan 0.000 0.513 128 G N 1.755 110.563 108.800 0.013 0.000 2.249 128 G HA2 -0.301 3.660 3.960 0.001 0.000 0.273 128 G HA3 -0.301 3.660 3.960 0.001 0.000 0.273 128 G C 0.412 175.327 174.900 0.025 0.000 1.036 128 G CA 0.438 45.548 45.100 0.018 0.000 0.824 128 G HN 0.490 nan 8.290 nan 0.000 0.504 129 A N -0.953 121.883 122.820 0.026 0.000 2.271 129 A HA 0.781 5.102 4.320 0.001 0.000 0.288 129 A C 1.094 178.695 177.584 0.029 0.000 1.094 129 A CA 0.746 52.801 52.037 0.030 0.000 0.828 129 A CB 0.669 19.689 19.000 0.033 0.000 1.091 129 A HN 0.499 nan 8.150 nan 0.000 0.493 130 E N -0.511 119.706 120.200 0.028 0.000 2.230 130 E HA 0.086 4.437 4.350 0.001 0.000 0.192 130 E C 0.304 176.922 176.600 0.030 0.000 0.987 130 E CA 0.955 57.371 56.400 0.027 0.000 0.841 130 E CB 0.146 29.860 29.700 0.024 0.000 0.783 130 E HN 0.641 nan 8.360 nan 0.000 0.481 131 S N -1.274 114.443 115.700 0.029 0.000 2.565 131 S HA 0.350 4.820 4.470 0.001 0.000 0.274 131 S C -1.246 173.368 174.600 0.024 0.000 1.144 131 S CA -0.813 57.405 58.200 0.030 0.000 0.849 131 S CB 1.871 65.089 63.200 0.030 0.000 1.103 131 S HN -0.016 nan 8.310 nan 0.000 0.455 132 T N 2.958 117.525 114.554 0.021 0.000 2.900 132 T HA 0.694 5.044 4.350 0.001 0.000 0.295 132 T C -1.504 173.195 174.700 -0.002 0.000 1.044 132 T CA -0.456 61.650 62.100 0.010 0.000 0.995 132 T CB 1.411 70.283 68.868 0.007 0.000 1.072 132 T HN 0.679 nan 8.240 nan 0.000 0.473 133 L N 3.142 124.348 121.223 -0.029 0.000 2.356 133 L HA 0.723 5.063 4.340 0.001 0.000 0.277 133 L C -1.669 175.142 176.870 -0.099 0.000 0.996 133 L CA -0.584 54.214 54.840 -0.069 0.000 0.822 133 L CB 1.155 43.145 42.059 -0.115 0.000 1.256 133 L HN 0.579 nan 8.230 nan 0.000 0.413 134 L N 5.383 126.548 121.223 -0.096 0.000 2.317 134 L HA 0.635 4.976 4.340 0.001 0.000 0.281 134 L C -0.212 176.580 176.870 -0.130 0.000 1.024 134 L CA 0.020 54.807 54.840 -0.089 0.000 0.810 134 L CB 1.782 43.813 42.059 -0.046 0.000 1.240 134 L HN 0.745 nan 8.230 nan 0.000 0.427 135 M N 0.761 120.295 119.600 -0.111 0.000 2.788 135 M HA 0.492 4.972 4.480 0.001 0.000 0.291 135 M C 0.859 177.149 176.300 -0.017 0.000 1.213 135 M CA -0.325 54.932 55.300 -0.072 0.000 0.768 135 M CB 1.638 34.164 32.600 -0.123 0.000 1.766 135 M HN 0.539 nan 8.290 nan 0.000 0.460 136 A N -0.108 122.723 122.820 0.018 0.000 2.070 136 A HA 0.157 4.478 4.320 0.001 0.000 0.220 136 A C 0.609 178.173 177.584 -0.033 0.000 1.159 136 A CA 1.711 53.747 52.037 -0.002 0.000 0.656 136 A CB -0.532 18.474 19.000 0.009 0.000 0.800 136 A HN 0.837 nan 8.150 nan 0.000 0.453 137 S N -5.266 110.405 115.700 -0.047 0.000 2.643 137 S HA 0.472 4.943 4.470 0.001 0.000 0.266 137 S C 0.934 175.484 174.600 -0.085 0.000 1.130 137 S CA 0.206 58.365 58.200 -0.068 0.000 0.817 137 S CB 0.491 63.652 63.200 -0.065 0.000 1.107 137 S HN 0.878 nan 8.310 nan 0.000 0.471 138 G N 0.860 109.597 108.800 -0.104 0.000 2.459 138 G HA2 -0.103 3.858 3.960 0.001 0.000 0.217 138 G HA3 -0.103 3.858 3.960 0.001 0.000 0.217 138 G C 1.245 176.071 174.900 -0.124 0.000 1.183 138 G CA 1.255 46.282 45.100 -0.121 0.000 0.776 138 G HN 0.583 nan 8.290 nan 0.000 0.552 139 M N 0.214 119.745 119.600 -0.115 0.000 2.267 139 M HA -0.043 4.437 4.480 0.001 0.000 0.263 139 M C 2.620 178.821 176.300 -0.164 0.000 1.063 139 M CA 0.495 55.723 55.300 -0.121 0.000 1.090 139 M CB -1.401 31.158 32.600 -0.068 0.000 1.392 139 M HN 0.419 nan 8.290 nan 0.000 0.422 140 C N 0.247 119.474 119.300 -0.122 0.000 2.457 140 C HA 0.048 4.509 4.460 0.001 0.000 0.278 140 C C 2.905 177.820 174.990 -0.125 0.000 1.309 140 C CA 1.115 60.068 59.018 -0.109 0.000 1.735 140 C CB -1.029 26.679 27.740 -0.054 0.000 1.992 140 C HN 0.584 nan 8.230 nan 0.000 0.493 141 A N 0.335 123.081 122.820 -0.123 0.000 1.872 141 A HA -0.045 4.276 4.320 0.001 0.000 0.214 141 A C 2.347 179.846 177.584 -0.143 0.000 1.187 141 A CA 2.175 54.139 52.037 -0.122 0.000 0.614 141 A CB -0.921 18.023 19.000 -0.093 0.000 0.826 141 A HN 0.624 nan 8.150 nan 0.000 0.442 142 S N -0.370 115.225 115.700 -0.174 0.000 2.356 142 S HA -0.146 4.324 4.470 0.001 0.000 0.223 142 S C 2.063 176.464 174.600 -0.331 0.000 1.032 142 S CA 1.831 59.877 58.200 -0.257 0.000 1.005 142 S CB -0.740 62.293 63.200 -0.278 0.000 0.867 142 S HN 0.638 nan 8.310 nan 0.000 0.449 143 T N 2.291 116.603 114.554 -0.403 0.000 2.674 143 T HA -0.061 4.290 4.350 0.001 0.000 0.265 143 T C 1.966 176.504 174.700 -0.270 0.000 1.039 143 T CA 1.357 63.109 62.100 -0.581 0.000 1.150 143 T CB -0.447 67.975 68.868 -0.744 0.000 0.864 143 T HN 0.168 nan 8.240 nan 0.000 0.427 144 V N 2.184 122.000 119.914 -0.164 0.000 2.407 144 V HA -0.185 3.936 4.120 0.001 0.000 0.248 144 V C 2.440 178.507 176.094 -0.045 0.000 1.055 144 V CA 1.786 64.051 62.300 -0.058 0.000 1.049 144 V CB -0.644 31.169 31.823 -0.017 0.000 0.662 144 V HN 0.532 nan 8.190 nan 0.000 0.455 145 M N -0.549 119.002 119.600 -0.081 0.000 2.099 145 M HA -0.161 4.320 4.480 0.001 0.000 0.262 145 M C 2.202 178.479 176.300 -0.038 0.000 1.067 145 M CA 2.088 57.354 55.300 -0.058 0.000 1.124 145 M CB -0.288 32.268 32.600 -0.073 0.000 1.353 145 M HN 0.280 nan 8.290 nan 0.000 0.410 146 L N 0.585 121.771 121.223 -0.062 0.000 2.042 146 L HA -0.239 4.102 4.340 0.001 0.000 0.210 146 L C 2.483 179.390 176.870 0.063 0.000 1.076 146 L CA 1.168 56.008 54.840 -0.000 0.000 0.749 146 L CB -0.655 41.432 42.059 0.046 0.000 0.893 146 L HN 0.383 nan 8.230 nan 0.000 0.432 147 L N -0.830 120.448 121.223 0.092 0.000 2.201 147 L HA -0.157 4.184 4.340 0.001 0.000 0.212 147 L C 2.622 179.525 176.870 0.056 0.000 1.105 147 L CA 0.936 55.836 54.840 0.100 0.000 0.775 147 L CB -0.533 41.602 42.059 0.126 0.000 0.913 147 L HN 0.248 nan 8.230 nan 0.000 0.440 148 A N -0.706 122.135 122.820 0.035 0.000 1.984 148 A HA 0.087 4.408 4.320 0.001 0.000 0.214 148 A C 2.097 179.695 177.584 0.024 0.000 1.173 148 A CA 0.569 52.621 52.037 0.026 0.000 0.673 148 A CB -0.074 18.935 19.000 0.015 0.000 0.830 148 A HN 0.318 nan 8.150 nan 0.000 0.453 149 L N -0.493 120.744 121.223 0.024 0.000 2.357 149 L HA 0.128 4.469 4.340 0.001 0.000 0.211 149 L C -0.005 176.887 176.870 0.037 0.000 1.075 149 L CA 0.161 55.019 54.840 0.029 0.000 0.830 149 L CB 0.122 42.200 42.059 0.032 0.000 0.996 149 L HN 0.035 nan 8.230 nan 0.000 0.467 150 V N 2.060 121.997 119.914 0.038 0.000 2.432 150 V HA 0.219 4.340 4.120 0.001 0.000 0.271 150 V C -1.919 174.195 176.094 0.034 0.000 1.046 150 V CA -1.365 60.960 62.300 0.041 0.000 0.945 150 V CB 0.652 32.497 31.823 0.036 0.000 0.992 150 V HN 0.044 nan 8.190 nan 0.000 0.471 151 P HA 0.349 nan 4.420 nan 0.000 0.275 151 P C -0.486 176.829 177.300 0.024 0.000 1.266 151 P CA -0.466 62.651 63.100 0.029 0.000 0.793 151 P CB 0.568 32.286 31.700 0.032 0.000 1.074 152 A N 0.252 123.084 122.820 0.019 0.000 2.450 152 A HA 0.488 4.809 4.320 0.001 0.000 0.255 152 A C 1.382 178.977 177.584 0.018 0.000 1.096 152 A CA 0.574 52.618 52.037 0.012 0.000 0.778 152 A CB -1.264 17.742 19.000 0.010 0.000 1.031 152 A HN 0.843 nan 8.150 nan 0.000 0.494 153 G N 1.810 110.619 108.800 0.016 0.000 2.284 153 G HA2 -0.063 3.898 3.960 0.001 0.000 0.247 153 G HA3 -0.063 3.898 3.960 0.001 0.000 0.247 153 G C 1.111 176.040 174.900 0.049 0.000 1.012 153 G CA 0.491 45.608 45.100 0.028 0.000 0.618 153 G HN 2.054 nan 8.290 nan 0.000 0.521 154 G N -0.320 108.509 108.800 0.048 0.000 2.720 154 G HA2 0.404 4.365 3.960 0.001 0.000 0.237 154 G HA3 0.404 4.365 3.960 0.001 0.000 0.237 154 G C -0.197 174.761 174.900 0.097 0.000 1.239 154 G CA 0.718 45.864 45.100 0.076 0.000 0.847 154 G HN 0.896 nan 8.290 nan 0.000 0.593 155 H N -0.633 118.464 119.070 0.046 0.000 2.499 155 H HA 0.672 5.228 4.556 0.001 0.000 0.340 155 H C -0.384 174.991 175.328 0.078 0.000 1.148 155 H CA -0.803 55.279 56.048 0.056 0.000 1.215 155 H CB 1.335 31.131 29.762 0.057 0.000 1.529 155 H HN 0.316 nan 8.280 nan 0.000 0.510 156 I N 4.283 124.712 120.570 -0.235 0.000 2.785 156 I HA 0.399 4.570 4.170 0.001 0.000 0.302 156 I C -1.212 174.940 176.117 0.057 0.000 1.069 156 I CA -1.049 60.246 61.300 -0.008 0.000 1.045 156 I CB 2.105 40.088 38.000 -0.027 0.000 1.236 156 I HN 0.358 nan 8.210 nan 0.000 0.429 157 V N 4.113 124.168 119.914 0.236 0.000 2.577 157 V HA 0.588 4.708 4.120 0.001 0.000 0.303 157 V C -0.297 176.000 176.094 0.337 0.000 1.042 157 V CA -0.339 62.161 62.300 0.335 0.000 0.872 157 V CB 1.977 34.073 31.823 0.456 0.000 0.998 157 V HN 0.903 nan 8.190 nan 0.000 0.423 158 T N -0.097 114.605 114.554 0.247 0.000 2.816 158 T HA 0.661 5.012 4.350 0.001 0.000 0.299 158 T C -0.067 174.733 174.700 0.166 0.000 1.230 158 T CA -0.200 61.981 62.100 0.136 0.000 1.007 158 T CB 1.912 70.869 68.868 0.149 0.000 1.289 158 T HN 0.805 nan 8.240 nan 0.000 0.508 159 T N -1.327 113.285 114.554 0.097 0.000 2.788 159 T HA 0.366 4.717 4.350 0.001 0.000 0.280 159 T C 1.580 176.305 174.700 0.043 0.000 0.984 159 T CA 0.287 62.444 62.100 0.096 0.000 0.972 159 T CB 0.387 69.297 68.868 0.071 0.000 1.039 159 T HN 1.028 nan 8.240 nan 0.000 0.530 160 T N -2.379 112.179 114.554 0.007 0.000 3.113 160 T HA 0.097 4.448 4.350 0.001 0.000 0.256 160 T C 0.657 175.229 174.700 -0.214 0.000 1.131 160 T CA 0.513 62.528 62.100 -0.141 0.000 1.074 160 T CB -0.345 68.455 68.868 -0.114 0.000 0.944 160 T HN 0.622 nan 8.240 nan 0.000 0.516 161 D N 0.370 120.733 120.400 -0.061 0.000 2.340 161 D HA 0.224 4.865 4.640 0.001 0.000 0.217 161 D C 0.436 176.756 176.300 0.032 0.000 1.081 161 D CA -0.352 53.636 54.000 -0.019 0.000 0.842 161 D CB -0.287 40.536 40.800 0.038 0.000 0.934 161 D HN 0.435 nan 8.370 nan 0.000 0.511 162 C N 1.514 120.838 119.300 0.040 0.000 2.597 162 C HA -0.082 4.378 4.460 0.001 0.000 0.412 162 C C 0.597 175.702 174.990 0.192 0.000 1.348 162 C CA -0.423 58.677 59.018 0.135 0.000 1.769 162 C CB -0.862 26.972 27.740 0.157 0.000 2.641 162 C HN 0.342 nan 8.230 nan 0.000 0.612 163 Y N 5.526 125.906 120.300 0.134 0.000 2.802 163 Y HA 0.048 4.599 4.550 0.001 0.000 0.333 163 Y C 1.617 177.573 175.900 0.093 0.000 1.244 163 Y CA 1.096 59.272 58.100 0.126 0.000 1.558 163 Y CB 0.117 38.664 38.460 0.145 0.000 1.233 163 Y HN 0.895 nan 8.280 nan 0.000 0.547 164 R N 3.714 124.056 120.500 -0.263 0.000 2.143 164 R HA -0.336 4.004 4.340 0.001 0.000 0.239 164 R C 2.039 178.253 176.300 -0.143 0.000 1.126 164 R CA 2.740 58.713 56.100 -0.211 0.000 0.927 164 R CB -0.194 29.895 30.300 -0.352 0.000 0.860 164 R HN 0.742 nan 8.270 nan 0.000 0.433 165 K N -0.779 119.476 120.400 -0.241 0.000 2.059 165 K HA -0.153 4.168 4.320 0.001 0.000 0.212 165 K C 1.994 178.651 176.600 0.096 0.000 1.050 165 K CA 2.499 58.762 56.287 -0.039 0.000 0.927 165 K CB -0.388 32.129 32.500 0.028 0.000 0.714 165 K HN 0.341 nan 8.250 nan 0.000 0.447 166 T N -0.344 114.319 114.554 0.181 0.000 2.821 166 T HA -0.126 4.224 4.350 0.001 0.000 0.267 166 T C 1.783 176.591 174.700 0.180 0.000 1.046 166 T CA 1.484 63.695 62.100 0.185 0.000 1.139 166 T CB -0.213 68.789 68.868 0.223 0.000 0.871 166 T HN 0.225 nan 8.240 nan 0.000 0.454 167 R N 0.936 121.518 120.500 0.138 0.000 2.073 167 R HA 0.063 4.404 4.340 0.001 0.000 0.234 167 R C 2.257 178.612 176.300 0.092 0.000 1.134 167 R CA 1.251 57.415 56.100 0.107 0.000 0.952 167 R CB -0.640 29.703 30.300 0.073 0.000 0.850 167 R HN 0.378 nan 8.270 nan 0.000 0.433 168 I N -0.062 120.558 120.570 0.083 0.000 2.163 168 I HA -0.283 3.888 4.170 0.001 0.000 0.243 168 I C 2.038 178.212 176.117 0.094 0.000 1.085 168 I CA 1.447 62.789 61.300 0.070 0.000 1.347 168 I CB -0.343 37.688 38.000 0.052 0.000 1.044 168 I HN 0.204 nan 8.210 nan 0.000 0.408 169 F N 1.526 121.471 119.950 -0.009 0.000 2.171 169 F HA -0.190 4.338 4.527 0.001 0.000 0.300 169 F C 2.216 178.001 175.800 -0.025 0.000 1.090 169 F CA 1.615 59.604 58.000 -0.019 0.000 1.293 169 F CB -0.157 38.826 39.000 -0.028 0.000 1.013 169 F HN -0.078 nan 8.300 nan 0.000 0.486 170 I N -0.161 120.435 120.570 0.043 0.000 2.546 170 I HA -0.174 3.997 4.170 0.001 0.000 0.255 170 I C 1.628 177.684 176.117 -0.102 0.000 1.163 170 I CA 1.247 62.510 61.300 -0.061 0.000 1.457 170 I CB -0.418 37.607 38.000 0.043 0.000 1.092 170 I HN 0.196 nan 8.210 nan 0.000 0.434 171 E N -0.307 119.860 120.200 -0.056 0.000 2.476 171 E HA -0.035 4.316 4.350 0.001 0.000 0.199 171 E C 1.719 178.282 176.600 -0.063 0.000 1.021 171 E CA 0.924 57.299 56.400 -0.042 0.000 0.907 171 E CB 0.402 30.108 29.700 0.009 0.000 0.974 171 E HN 0.517 nan 8.360 nan 0.000 0.489 172 T N -2.330 112.163 114.554 -0.102 0.000 2.989 172 T HA 0.128 4.479 4.350 0.001 0.000 0.250 172 T C 1.638 176.247 174.700 -0.153 0.000 0.981 172 T CA -0.208 61.836 62.100 -0.093 0.000 0.980 172 T CB 0.193 69.033 68.868 -0.048 0.000 1.133 172 T HN -0.107 nan 8.240 nan 0.000 0.489 173 I N 1.622 122.017 120.570 -0.292 0.000 2.499 173 I HA 0.286 4.457 4.170 0.001 0.000 0.243 173 I C 2.557 178.441 176.117 -0.387 0.000 1.085 173 I CA 0.428 61.505 61.300 -0.372 0.000 1.422 173 I CB -1.373 36.253 38.000 -0.623 0.000 1.165 173 I HN 0.208 nan 8.210 nan 0.000 0.440 174 L N 1.721 122.615 121.223 -0.548 0.000 2.089 174 L HA -0.178 4.163 4.340 0.001 0.000 0.213 174 L C -0.173 176.586 176.870 -0.185 0.000 1.079 174 L CA 1.862 56.493 54.840 -0.349 0.000 0.758 174 L CB -2.165 39.702 42.059 -0.320 0.000 0.891 174 L HN 0.210 nan 8.230 nan 0.000 0.433 175 P HA -0.186 nan 4.420 nan 0.000 0.218 175 P C 1.177 178.435 177.300 -0.071 0.000 1.148 175 P CA 1.363 64.408 63.100 -0.091 0.000 0.822 175 P CB -0.134 31.521 31.700 -0.074 0.000 0.784 176 K N -0.594 119.756 120.400 -0.083 0.000 2.211 176 K HA -0.045 4.276 4.320 0.001 0.000 0.204 176 K C 1.775 178.348 176.600 -0.044 0.000 1.047 176 K CA 1.217 57.469 56.287 -0.057 0.000 0.935 176 K CB -0.432 32.032 32.500 -0.061 0.000 0.728 176 K HN 0.278 nan 8.250 nan 0.000 0.452 177 M N -0.152 119.415 119.600 -0.055 0.000 2.551 177 M HA 0.116 4.597 4.480 0.001 0.000 0.252 177 M C 0.580 176.866 176.300 -0.024 0.000 1.219 177 M CA 0.080 55.359 55.300 -0.035 0.000 0.978 177 M CB 0.816 33.393 32.600 -0.037 0.000 1.533 177 M HN 0.351 nan 8.290 nan 0.000 0.474 178 G N 1.490 110.276 108.800 -0.024 0.000 2.166 178 G HA2 -0.270 3.691 3.960 0.001 0.000 0.260 178 G HA3 -0.270 3.691 3.960 0.001 0.000 0.260 178 G C 0.126 175.022 174.900 -0.007 0.000 0.986 178 G CA -0.010 45.084 45.100 -0.009 0.000 0.683 178 G HN 0.524 nan 8.290 nan 0.000 0.527 179 I N 2.164 122.716 120.570 -0.030 0.000 2.416 179 I HA 0.379 4.550 4.170 0.001 0.000 0.288 179 I C 1.195 177.273 176.117 -0.066 0.000 1.051 179 I CA 0.342 61.618 61.300 -0.039 0.000 1.375 179 I CB 1.007 38.973 38.000 -0.056 0.000 1.407 179 I HN 0.297 nan 8.210 nan 0.000 0.516 180 T N 3.038 117.545 114.554 -0.079 0.000 2.949 180 T HA 0.894 5.245 4.350 0.001 0.000 0.287 180 T C -0.401 174.029 174.700 -0.450 0.000 1.034 180 T CA -0.822 61.197 62.100 -0.135 0.000 1.018 180 T CB 2.255 71.138 68.868 0.026 0.000 1.135 180 T HN 0.656 nan 8.240 nan 0.000 0.532 181 A N 0.217 122.803 122.820 -0.391 0.000 2.532 181 A HA 0.794 5.115 4.320 0.001 0.000 0.290 181 A C -0.455 177.064 177.584 -0.108 0.000 1.143 181 A CA -0.921 50.853 52.037 -0.440 0.000 0.728 181 A CB 1.638 20.553 19.000 -0.141 0.000 1.317 181 A HN 0.827 nan 8.150 nan 0.000 0.414 182 T N 1.059 115.679 114.554 0.110 0.000 2.815 182 T HA 0.490 4.841 4.350 0.001 0.000 0.289 182 T C -1.070 173.744 174.700 0.189 0.000 1.000 182 T CA -0.145 62.114 62.100 0.264 0.000 0.958 182 T CB 0.870 69.971 68.868 0.388 0.000 0.944 182 T HN 0.498 nan 8.240 nan 0.000 0.442 183 V N 6.851 126.860 119.914 0.157 0.000 2.348 183 V HA 0.489 4.609 4.120 0.001 0.000 0.270 183 V C 0.457 176.641 176.094 0.151 0.000 1.037 183 V CA -0.587 61.803 62.300 0.150 0.000 0.872 183 V CB 0.123 32.029 31.823 0.139 0.000 1.002 183 V HN 0.765 nan 8.190 nan 0.000 0.464 184 I N 1.229 121.894 120.570 0.159 0.000 3.217 184 I HA 0.736 4.906 4.170 0.001 0.000 0.308 184 I C -0.199 175.994 176.117 0.127 0.000 1.091 184 I CA -0.947 60.436 61.300 0.138 0.000 1.013 184 I CB 1.850 39.930 38.000 0.134 0.000 1.250 184 I HN 0.489 nan 8.210 nan 0.000 0.496 185 D N 1.359 121.823 120.400 0.106 0.000 2.264 185 D HA 0.343 4.984 4.640 0.001 0.000 0.249 185 D C -1.893 174.467 176.300 0.100 0.000 1.070 185 D CA -1.856 52.200 54.000 0.093 0.000 0.912 185 D CB 1.672 42.516 40.800 0.074 0.000 1.193 185 D HN 0.274 nan 8.370 nan 0.000 0.427 186 P HA -0.193 nan 4.420 nan 0.000 0.216 186 P C 0.619 177.978 177.300 0.098 0.000 1.154 186 P CA 1.678 64.842 63.100 0.107 0.000 0.865 186 P CB 0.073 31.825 31.700 0.085 0.000 0.789 187 A N -0.687 122.178 122.820 0.075 0.000 1.898 187 A HA -0.096 4.225 4.320 0.001 0.000 0.214 187 A C 1.376 178.991 177.584 0.053 0.000 1.183 187 A CA 0.719 52.796 52.037 0.066 0.000 0.622 187 A CB -1.401 17.637 19.000 0.064 0.000 0.824 187 A HN 0.081 nan 8.150 nan 0.000 0.444 188 D N 0.886 121.316 120.400 0.050 0.000 2.449 188 D HA 0.071 4.712 4.640 0.001 0.000 0.278 188 D C 0.932 177.240 176.300 0.013 0.000 1.417 188 D CA 0.239 54.260 54.000 0.035 0.000 1.192 188 D CB 0.172 40.997 40.800 0.042 0.000 1.129 188 D HN 0.057 nan 8.370 nan 0.000 0.539 189 V N 3.259 123.172 119.914 -0.001 0.000 3.041 189 V HA -0.025 4.096 4.120 0.001 0.000 0.260 189 V C 2.362 178.432 176.094 -0.040 0.000 1.105 189 V CA 1.479 63.757 62.300 -0.037 0.000 1.125 189 V CB 0.072 31.876 31.823 -0.031 0.000 0.730 189 V HN 0.607 nan 8.190 nan 0.000 0.479 190 G N -0.008 108.782 108.800 -0.016 0.000 2.403 190 G HA2 -0.113 3.848 3.960 0.001 0.000 0.216 190 G HA3 -0.113 3.848 3.960 0.001 0.000 0.216 190 G C 1.742 176.634 174.900 -0.014 0.000 1.154 190 G CA 0.880 45.971 45.100 -0.014 0.000 0.784 190 G HN 0.558 nan 8.290 nan 0.000 0.538 191 A N 0.606 123.424 122.820 -0.003 0.000 1.902 191 A HA 0.069 4.390 4.320 0.001 0.000 0.217 191 A C 2.328 179.908 177.584 -0.007 0.000 1.181 191 A CA 1.639 53.682 52.037 0.010 0.000 0.623 191 A CB -0.412 18.608 19.000 0.034 0.000 0.818 191 A HN 0.481 nan 8.150 nan 0.000 0.443 192 L N 0.096 121.291 121.223 -0.046 0.000 2.056 192 L HA -0.113 4.227 4.340 0.001 0.000 0.207 192 L C 2.201 179.013 176.870 -0.096 0.000 1.078 192 L CA 2.765 57.537 54.840 -0.112 0.000 0.749 192 L CB -0.566 41.331 42.059 -0.270 0.000 0.901 192 L HN 0.584 nan 8.230 nan 0.000 0.433 193 E N -0.964 119.190 120.200 -0.077 0.000 2.152 193 E HA -0.215 4.136 4.350 0.001 0.000 0.192 193 E C 2.079 178.658 176.600 -0.034 0.000 0.983 193 E CA 1.030 57.396 56.400 -0.057 0.000 0.818 193 E CB -0.179 29.493 29.700 -0.047 0.000 0.758 193 E HN 0.451 nan 8.360 nan 0.000 0.467 194 L N 1.115 122.323 121.223 -0.024 0.000 1.973 194 L HA -0.018 4.323 4.340 0.001 0.000 0.208 194 L C 2.337 179.196 176.870 -0.019 0.000 1.073 194 L CA 2.452 57.282 54.840 -0.016 0.000 0.746 194 L CB -1.290 40.765 42.059 -0.006 0.000 0.891 194 L HN 0.166 nan 8.230 nan 0.000 0.433 195 A N -0.501 122.311 122.820 -0.012 0.000 1.948 195 A HA -0.197 4.123 4.320 0.001 0.000 0.220 195 A C 2.198 179.763 177.584 -0.032 0.000 1.177 195 A CA 1.803 53.828 52.037 -0.021 0.000 0.636 195 A CB -1.016 18.001 19.000 0.028 0.000 0.815 195 A HN 0.494 nan 8.150 nan 0.000 0.449 196 L N 0.170 121.381 121.223 -0.019 0.000 2.187 196 L HA -0.131 4.209 4.340 0.001 0.000 0.213 196 L C 1.674 178.535 176.870 -0.016 0.000 1.100 196 L CA 1.675 56.508 54.840 -0.013 0.000 0.765 196 L CB -1.195 40.846 42.059 -0.030 0.000 0.904 196 L HN 0.450 nan 8.230 nan 0.000 0.437 197 N N -1.485 117.202 118.700 -0.023 0.000 2.415 197 N HA -0.029 4.712 4.740 0.001 0.000 0.174 197 N C 1.517 177.011 175.510 -0.027 0.000 1.048 197 N CA 0.280 53.318 53.050 -0.020 0.000 0.895 197 N CB 0.468 38.945 38.487 -0.016 0.000 1.036 197 N HN 0.533 nan 8.380 nan 0.000 0.449 198 Q N 1.101 120.876 119.800 -0.041 0.000 1.911 198 Q HA 0.042 4.383 4.340 0.001 0.000 0.202 198 Q C 0.266 176.223 176.000 -0.072 0.000 0.976 198 Q CA 0.798 56.571 55.803 -0.051 0.000 0.845 198 Q CB -0.166 28.538 28.738 -0.056 0.000 0.903 198 Q HN 0.068 nan 8.270 nan 0.000 0.437 199 K N 1.593 121.911 120.400 -0.136 0.000 2.138 199 K HA 0.138 4.458 4.320 0.001 0.000 0.251 199 K C -0.262 176.277 176.600 -0.101 0.000 1.015 199 K CA -0.267 55.914 56.287 -0.177 0.000 0.917 199 K CB 0.505 32.725 32.500 -0.466 0.000 1.021 199 K HN -0.044 nan 8.250 nan 0.000 0.485 200 K N 1.774 122.148 120.400 -0.044 0.000 2.250 200 K HA 0.129 4.450 4.320 0.001 0.000 0.280 200 K C -0.949 175.691 176.600 0.068 0.000 1.098 200 K CA -0.393 55.903 56.287 0.015 0.000 0.916 200 K CB 0.395 32.913 32.500 0.030 0.000 1.209 200 K HN 0.280 nan 8.250 nan 0.000 0.461 201 V N 5.089 125.054 119.914 0.084 0.000 2.572 201 V HA -0.023 4.098 4.120 0.001 0.000 0.291 201 V C 0.865 177.049 176.094 0.150 0.000 1.039 201 V CA 0.101 62.501 62.300 0.167 0.000 1.055 201 V CB 0.979 32.906 31.823 0.172 0.000 0.969 201 V HN 0.885 nan 8.190 nan 0.000 0.482 202 N N 3.199 121.998 118.700 0.165 0.000 2.387 202 N HA 0.305 5.045 4.740 0.001 0.000 0.176 202 N C -0.104 175.491 175.510 0.142 0.000 1.022 202 N CA 0.270 53.397 53.050 0.128 0.000 0.883 202 N CB 0.444 38.995 38.487 0.107 0.000 1.019 202 N HN 0.628 nan 8.380 nan 0.000 0.435 203 L N -1.147 120.183 121.223 0.178 0.000 2.591 203 L HA 0.428 4.769 4.340 0.001 0.000 0.257 203 L C -2.032 175.008 176.870 0.284 0.000 0.935 203 L CA -0.913 54.051 54.840 0.207 0.000 0.873 203 L CB 1.295 43.447 42.059 0.155 0.000 1.397 203 L HN -0.147 nan 8.230 nan 0.000 0.414 204 F N 5.292 125.333 119.950 0.151 0.000 2.388 204 F HA 0.630 5.157 4.527 0.001 0.000 0.358 204 F C -1.551 174.355 175.800 0.177 0.000 1.122 204 F CA -1.004 57.083 58.000 0.144 0.000 1.056 204 F CB 1.258 40.315 39.000 0.095 0.000 1.155 204 F HN 0.420 nan 8.300 nan 0.000 0.461 205 F N 6.001 125.644 119.950 -0.512 0.000 2.467 205 F HA 0.675 5.203 4.527 0.001 0.000 0.336 205 F C -0.786 174.638 175.800 -0.626 0.000 1.123 205 F CA -0.144 57.586 58.000 -0.450 0.000 0.964 205 F CB 1.554 40.449 39.000 -0.175 0.000 1.136 205 F HN 0.572 nan 8.300 nan 0.000 0.447 206 T N 5.125 118.815 114.554 -1.440 0.000 2.886 206 T HA 0.322 4.673 4.350 0.001 0.000 0.330 206 T C -1.532 172.674 174.700 -0.824 0.000 1.488 206 T CA -0.770 60.698 62.100 -1.052 0.000 1.054 206 T CB 1.297 69.746 68.868 -0.698 0.000 1.348 206 T HN 0.770 nan 8.240 nan 0.000 0.489 207 E N 1.033 120.937 120.200 -0.494 0.000 2.250 207 E HA 0.690 5.041 4.350 0.001 0.000 0.265 207 E C -0.855 175.675 176.600 -0.116 0.000 1.033 207 E CA -1.002 55.249 56.400 -0.247 0.000 0.888 207 E CB 1.820 31.479 29.700 -0.067 0.000 1.151 207 E HN 0.480 nan 8.360 nan 0.000 0.412 208 S N 1.439 117.116 115.700 -0.038 0.000 2.511 208 S HA 0.271 4.742 4.470 0.001 0.000 0.283 208 S C -2.889 171.729 174.600 0.030 0.000 1.078 208 S CA -1.005 57.191 58.200 -0.007 0.000 0.994 208 S CB 0.928 64.116 63.200 -0.021 0.000 1.171 208 S HN 0.296 nan 8.310 nan 0.000 0.444 209 P HA 0.250 nan 4.420 nan 0.000 0.271 209 P C -0.076 177.206 177.300 -0.031 0.000 1.238 209 P CA -0.015 63.066 63.100 -0.032 0.000 0.794 209 P CB 0.430 32.056 31.700 -0.123 0.000 0.959 210 T N 0.236 114.729 114.554 -0.101 0.000 2.936 210 T HA 0.380 4.731 4.350 0.001 0.000 0.282 210 T C -0.243 174.315 174.700 -0.236 0.000 1.003 210 T CA -0.350 61.714 62.100 -0.061 0.000 1.005 210 T CB 0.323 69.194 68.868 0.005 0.000 1.097 210 T HN 0.344 nan 8.240 nan 0.000 0.532 211 N N 1.052 119.726 118.700 -0.043 0.000 2.362 211 N HA 0.482 5.222 4.740 0.001 0.000 0.298 211 N C -2.054 173.362 175.510 -0.155 0.000 1.048 211 N CA -1.940 51.065 53.050 -0.074 0.000 0.858 211 N CB 1.895 40.617 38.487 0.391 0.000 1.218 211 N HN 0.188 nan 8.380 nan 0.000 0.488 212 P HA 0.196 nan 4.420 nan 0.000 0.275 212 P C -0.067 176.887 177.300 -0.576 0.000 1.310 212 P CA 0.178 62.977 63.100 -0.502 0.000 0.904 212 P CB 0.154 31.521 31.700 -0.555 0.000 1.381 213 F N 0.355 120.142 119.950 -0.272 0.000 2.811 213 F HA 0.251 4.779 4.527 0.001 0.000 0.301 213 F C 1.335 177.111 175.800 -0.039 0.000 1.151 213 F CA -0.262 57.553 58.000 -0.308 0.000 1.412 213 F CB -0.965 37.808 39.000 -0.378 0.000 1.113 213 F HN -0.295 nan 8.300 nan 0.000 0.579 214 L N -0.155 121.054 121.223 -0.024 0.000 3.737 214 L HA -0.300 4.041 4.340 0.001 0.000 0.418 214 L C 0.396 177.372 176.870 0.177 0.000 1.216 214 L CA -0.000 54.810 54.840 -0.049 0.000 0.915 214 L CB -1.508 40.518 42.059 -0.055 0.000 1.834 214 L HN 0.076 nan 8.230 nan 0.000 0.943 215 R N -0.253 120.358 120.500 0.186 0.000 2.590 215 R HA 0.368 4.709 4.340 0.001 0.000 0.274 215 R C 0.151 176.526 176.300 0.126 0.000 1.061 215 R CA -0.042 56.190 56.100 0.220 0.000 1.081 215 R CB 0.648 31.027 30.300 0.132 0.000 0.984 215 R HN 0.244 nan 8.270 nan 0.000 0.448 216 C N 1.254 120.638 119.300 0.140 0.000 2.470 216 C HA 0.664 5.125 4.460 0.001 0.000 0.341 216 C C 0.178 175.195 174.990 0.046 0.000 1.190 216 C CA -0.701 58.347 59.018 0.049 0.000 1.904 216 C CB 2.008 29.748 27.740 0.001 0.000 2.354 216 C HN 0.458 nan 8.230 nan 0.000 0.509 217 V N 1.321 121.255 119.914 0.033 0.000 2.656 217 V HA 0.305 4.426 4.120 0.001 0.000 0.307 217 V C -0.471 175.640 176.094 0.029 0.000 1.051 217 V CA -0.199 62.132 62.300 0.053 0.000 0.893 217 V CB 1.944 33.829 31.823 0.103 0.000 0.999 217 V HN 0.888 nan 8.190 nan 0.000 0.426 218 D N 3.839 124.252 120.400 0.022 0.000 2.455 218 D HA 0.168 4.809 4.640 0.001 0.000 0.234 218 D C 1.221 177.530 176.300 0.015 0.000 1.224 218 D CA 0.233 54.238 54.000 0.008 0.000 0.999 218 D CB 0.454 41.258 40.800 0.006 0.000 1.072 218 D HN 0.470 nan 8.370 nan 0.000 0.514 219 I N 1.954 122.535 120.570 0.020 0.000 2.145 219 I HA -0.308 3.863 4.170 0.001 0.000 0.244 219 I C 2.347 178.463 176.117 -0.003 0.000 1.075 219 I CA 1.239 62.553 61.300 0.023 0.000 1.332 219 I CB -0.063 37.947 38.000 0.017 0.000 1.033 219 I HN 0.451 nan 8.210 nan 0.000 0.410 220 E N 0.553 120.747 120.200 -0.009 0.000 2.051 220 E HA -0.266 4.084 4.350 0.001 0.000 0.192 220 E C 2.180 178.755 176.600 -0.041 0.000 0.991 220 E CA 1.387 57.773 56.400 -0.022 0.000 0.799 220 E CB -0.033 29.662 29.700 -0.009 0.000 0.748 220 E HN 0.338 nan 8.360 nan 0.000 0.449 221 L N 0.348 121.553 121.223 -0.031 0.000 2.005 221 L HA -0.112 4.229 4.340 0.001 0.000 0.207 221 L C 2.307 179.133 176.870 -0.074 0.000 1.072 221 L CA 1.329 56.145 54.840 -0.041 0.000 0.744 221 L CB -0.707 41.338 42.059 -0.023 0.000 0.895 221 L HN -0.014 nan 8.230 nan 0.000 0.433 222 V N -0.593 119.276 119.914 -0.075 0.000 2.332 222 V HA -0.301 3.820 4.120 0.001 0.000 0.248 222 V C 2.669 178.675 176.094 -0.147 0.000 1.055 222 V CA 2.023 64.246 62.300 -0.127 0.000 1.038 222 V CB -0.410 31.374 31.823 -0.064 0.000 0.651 222 V HN 0.579 nan 8.190 nan 0.000 0.450 223 S N -1.174 114.440 115.700 -0.144 0.000 2.382 223 S HA -0.220 4.251 4.470 0.001 0.000 0.228 223 S C 1.982 176.309 174.600 -0.455 0.000 1.027 223 S CA 1.643 59.648 58.200 -0.325 0.000 0.991 223 S CB -0.198 62.840 63.200 -0.270 0.000 0.823 223 S HN 0.531 nan 8.310 nan 0.000 0.469 224 K N 0.998 121.263 120.400 -0.224 0.000 2.025 224 K HA 0.046 4.367 4.320 0.001 0.000 0.207 224 K C 1.934 178.481 176.600 -0.088 0.000 1.049 224 K CA 0.992 57.200 56.287 -0.131 0.000 0.933 224 K CB -0.242 32.218 32.500 -0.066 0.000 0.714 224 K HN 0.261 nan 8.250 nan 0.000 0.438 225 L N 0.179 121.345 121.223 -0.094 0.000 1.989 225 L HA -0.299 4.042 4.340 0.001 0.000 0.211 225 L C 2.604 179.449 176.870 -0.042 0.000 1.071 225 L CA 1.268 56.067 54.840 -0.068 0.000 0.749 225 L CB -0.971 41.028 42.059 -0.099 0.000 0.890 225 L HN 0.339 nan 8.230 nan 0.000 0.431 226 C N -0.452 118.810 119.300 -0.064 0.000 2.388 226 C HA -0.216 4.245 4.460 0.001 0.000 0.277 226 C C 2.645 177.728 174.990 0.155 0.000 1.210 226 C CA 0.946 59.984 59.018 0.033 0.000 1.743 226 C CB -1.422 26.358 27.740 0.067 0.000 2.047 226 C HN 0.510 nan 8.230 nan 0.000 0.458 227 H N -0.297 118.789 119.070 0.028 0.000 2.489 227 H HA -0.166 4.390 4.556 0.001 0.000 0.295 227 H C 2.254 177.593 175.328 0.020 0.000 1.082 227 H CA 1.111 57.176 56.048 0.029 0.000 1.295 227 H CB -0.077 29.703 29.762 0.029 0.000 1.380 227 H HN 0.642 nan 8.280 nan 0.000 0.548 228 E N 0.903 121.179 120.200 0.127 0.000 2.072 228 E HA -0.101 4.249 4.350 0.001 0.000 0.191 228 E C 1.150 177.783 176.600 0.056 0.000 0.985 228 E CA 0.688 57.129 56.400 0.069 0.000 0.801 228 E CB 0.344 30.064 29.700 0.033 0.000 0.750 228 E HN 0.248 nan 8.360 nan 0.000 0.452 229 K N -0.668 119.766 120.400 0.057 0.000 2.446 229 K HA 0.138 4.459 4.320 0.001 0.000 0.203 229 K C 0.743 177.379 176.600 0.060 0.000 1.027 229 K CA 0.621 56.935 56.287 0.046 0.000 1.166 229 K CB 1.100 33.620 32.500 0.032 0.000 0.869 229 K HN 0.284 nan 8.250 nan 0.000 0.504 230 G N 1.303 110.148 108.800 0.075 0.000 2.189 230 G HA2 -0.351 3.610 3.960 0.001 0.000 0.267 230 G HA3 -0.351 3.610 3.960 0.001 0.000 0.267 230 G C 0.467 175.418 174.900 0.087 0.000 0.975 230 G CA 0.453 45.591 45.100 0.064 0.000 0.644 230 G HN 0.558 nan 8.290 nan 0.000 0.537 231 A N -0.349 122.548 122.820 0.128 0.000 2.346 231 A HA 0.712 5.033 4.320 0.001 0.000 0.252 231 A C 0.575 178.287 177.584 0.215 0.000 1.089 231 A CA 0.115 52.248 52.037 0.161 0.000 0.797 231 A CB 0.472 19.574 19.000 0.171 0.000 1.047 231 A HN 0.824 nan 8.150 nan 0.000 0.494 232 L N 0.918 122.263 121.223 0.203 0.000 2.334 232 L HA 0.534 4.874 4.340 0.001 0.000 0.275 232 L C -0.871 176.166 176.870 0.279 0.000 1.036 232 L CA -0.753 54.212 54.840 0.208 0.000 0.807 232 L CB 1.874 44.014 42.059 0.134 0.000 1.231 232 L HN 0.435 nan 8.230 nan 0.000 0.438 233 V N 1.788 121.884 119.914 0.305 0.000 2.487 233 V HA 0.307 4.427 4.120 0.001 0.000 0.298 233 V C -0.608 175.593 176.094 0.178 0.000 1.028 233 V CA -0.615 61.849 62.300 0.274 0.000 0.860 233 V CB 1.749 33.725 31.823 0.254 0.000 0.991 233 V HN 0.852 nan 8.190 nan 0.000 0.427 234 C N 7.568 126.939 119.300 0.119 0.000 2.364 234 C HA 0.716 5.177 4.460 0.001 0.000 0.324 234 C C -0.807 174.145 174.990 -0.063 0.000 1.234 234 C CA -0.458 58.614 59.018 0.091 0.000 1.417 234 C CB -0.006 27.864 27.740 0.216 0.000 2.101 234 C HN 0.733 nan 8.230 nan 0.000 0.466 235 I N 5.258 125.783 120.570 -0.074 0.000 2.404 235 I HA 0.326 4.497 4.170 0.001 0.000 0.293 235 I C -0.124 175.882 176.117 -0.184 0.000 0.992 235 I CA 0.102 61.297 61.300 -0.175 0.000 1.149 235 I CB 1.612 39.555 38.000 -0.095 0.000 1.315 235 I HN 0.697 nan 8.210 nan 0.000 0.446 236 D N 5.058 125.302 120.400 -0.260 0.000 2.441 236 D HA 0.256 4.897 4.640 0.001 0.000 0.221 236 D C 1.088 177.269 176.300 -0.199 0.000 1.156 236 D CA -0.239 53.641 54.000 -0.200 0.000 0.896 236 D CB 0.994 41.711 40.800 -0.139 0.000 1.028 236 D HN 0.739 nan 8.370 nan 0.000 0.509 237 G N 2.680 111.253 108.800 -0.379 0.000 3.210 237 G HA2 -0.097 3.864 3.960 0.001 0.000 0.220 237 G HA3 -0.097 3.864 3.960 0.001 0.000 0.220 237 G C 1.357 176.222 174.900 -0.059 0.000 1.200 237 G CA 0.091 45.039 45.100 -0.254 0.000 0.834 237 G HN 0.478 nan 8.290 nan 0.000 0.524 238 T N 1.139 115.681 114.554 -0.019 0.000 2.592 238 T HA -0.266 4.084 4.350 0.001 0.000 0.267 238 T C 1.866 176.771 174.700 0.341 0.000 1.060 238 T CA 1.508 63.723 62.100 0.191 0.000 1.167 238 T CB -0.359 68.525 68.868 0.027 0.000 0.863 238 T HN 0.317 nan 8.240 nan 0.000 0.431 239 F N 1.174 121.316 119.950 0.319 0.000 2.234 239 F HA 0.108 4.636 4.527 0.001 0.000 0.299 239 F C 2.493 178.352 175.800 0.099 0.000 1.087 239 F CA 0.650 58.844 58.000 0.324 0.000 1.340 239 F CB -0.650 38.443 39.000 0.155 0.000 1.031 239 F HN 0.158 nan 8.300 nan 0.000 0.500 240 A N -1.201 121.760 122.820 0.236 0.000 1.832 240 A HA 0.141 4.461 4.320 0.001 0.000 0.214 240 A C 0.868 178.443 177.584 -0.014 0.000 1.204 240 A CA 1.630 53.712 52.037 0.076 0.000 0.606 240 A CB -0.656 18.386 19.000 0.070 0.000 0.849 240 A HN 0.261 nan 8.150 nan 0.000 0.445 241 T N -2.223 112.403 114.554 0.119 0.000 0.541 241 T HA -0.050 4.300 4.350 0.001 0.000 0.774 241 T C -2.756 171.987 174.700 0.072 0.000 0.992 241 T CA 0.063 62.197 62.100 0.055 0.000 4.077 241 T CB -0.496 68.281 68.868 -0.151 0.000 2.303 241 T HN 0.213 nan 8.240 nan 0.000 0.398 242 P HA 0.139 nan 4.420 nan 0.000 0.242 242 P C 1.213 178.500 177.300 -0.021 0.000 1.197 242 P CA 0.617 63.718 63.100 0.001 0.000 0.765 242 P CB 0.040 31.693 31.700 -0.079 0.000 0.936 243 L N -1.123 120.076 121.223 -0.039 0.000 2.357 243 L HA 0.157 4.498 4.340 0.001 0.000 0.211 243 L C 1.680 178.515 176.870 -0.059 0.000 1.075 243 L CA 0.585 55.398 54.840 -0.045 0.000 0.830 243 L CB -0.507 41.526 42.059 -0.043 0.000 0.996 243 L HN -0.092 nan 8.230 nan 0.000 0.467 244 N N 0.437 119.093 118.700 -0.075 0.000 2.412 244 N HA -0.003 4.738 4.740 0.001 0.000 0.184 244 N C 0.087 175.547 175.510 -0.082 0.000 1.101 244 N CA 0.233 53.218 53.050 -0.107 0.000 0.881 244 N CB 0.440 38.844 38.487 -0.138 0.000 0.969 244 N HN 0.488 nan 8.380 nan 0.000 0.459 245 Q N -1.177 118.601 119.800 -0.037 0.000 2.666 245 Q HA 0.204 4.544 4.340 0.001 0.000 0.276 245 Q C -1.820 174.186 176.000 0.009 0.000 0.952 245 Q CA -0.829 54.964 55.803 -0.018 0.000 0.850 245 Q CB 0.944 29.674 28.738 -0.013 0.000 1.512 245 Q HN -0.247 nan 8.270 nan 0.000 0.395 246 K N 1.614 122.019 120.400 0.010 0.000 2.606 246 K HA 0.386 4.707 4.320 0.001 0.000 0.196 246 K C 0.440 177.055 176.600 0.026 0.000 1.048 246 K CA 0.294 56.595 56.287 0.023 0.000 1.017 246 K CB 1.350 33.859 32.500 0.014 0.000 1.413 246 K HN 0.724 nan 8.250 nan 0.000 0.568 247 A N 2.017 124.855 122.820 0.030 0.000 1.997 247 A HA -0.191 4.130 4.320 0.001 0.000 0.221 247 A C 1.929 179.533 177.584 0.034 0.000 1.172 247 A CA 1.461 53.511 52.037 0.023 0.000 0.645 247 A CB -0.391 18.614 19.000 0.009 0.000 0.813 247 A HN 0.568 nan 8.150 nan 0.000 0.454 248 L N -1.403 119.845 121.223 0.041 0.000 2.056 248 L HA -0.165 4.176 4.340 0.001 0.000 0.207 248 L C 3.131 180.027 176.870 0.044 0.000 1.078 248 L CA 1.047 55.916 54.840 0.048 0.000 0.749 248 L CB -0.623 41.464 42.059 0.047 0.000 0.901 248 L HN 0.470 nan 8.230 nan 0.000 0.433 249 A N 0.286 123.126 122.820 0.033 0.000 1.902 249 A HA -0.142 4.179 4.320 0.001 0.000 0.217 249 A C 2.089 179.689 177.584 0.026 0.000 1.181 249 A CA 1.188 53.242 52.037 0.027 0.000 0.623 249 A CB -0.676 18.334 19.000 0.018 0.000 0.818 249 A HN 0.406 nan 8.150 nan 0.000 0.443 250 L N -1.507 119.729 121.223 0.022 0.000 2.633 250 L HA 0.086 4.427 4.340 0.001 0.000 0.235 250 L C 1.793 178.673 176.870 0.017 0.000 1.163 250 L CA 0.700 55.549 54.840 0.016 0.000 0.859 250 L CB -0.538 41.527 42.059 0.011 0.000 0.973 250 L HN 0.637 nan 8.230 nan 0.000 0.451 251 G N -0.857 107.964 108.800 0.036 0.000 2.316 251 G HA2 -0.190 3.771 3.960 0.001 0.000 0.203 251 G HA3 -0.190 3.771 3.960 0.001 0.000 0.203 251 G C 0.478 175.433 174.900 0.092 0.000 0.999 251 G CA -0.202 44.929 45.100 0.051 0.000 0.649 251 G HN 0.452 nan 8.290 nan 0.000 0.489 252 A N 0.765 123.628 122.820 0.071 0.000 2.520 252 A HA 0.452 4.773 4.320 0.001 0.000 0.235 252 A C 1.209 178.879 177.584 0.144 0.000 1.065 252 A CA 1.194 53.293 52.037 0.104 0.000 0.764 252 A CB 0.169 19.208 19.000 0.064 0.000 1.002 252 A HN 0.312 nan 8.150 nan 0.000 0.502 253 D N 0.475 120.984 120.400 0.182 0.000 2.162 253 D HA 0.086 4.727 4.640 0.001 0.000 0.205 253 D C 0.027 176.380 176.300 0.088 0.000 0.964 253 D CA 1.250 55.330 54.000 0.135 0.000 0.847 253 D CB 0.077 40.954 40.800 0.128 0.000 0.988 253 D HN 0.455 nan 8.370 nan 0.000 0.480 254 L N 0.591 121.866 121.223 0.086 0.000 2.431 254 L HA 0.404 4.745 4.340 0.001 0.000 0.266 254 L C -0.853 176.046 176.870 0.049 0.000 0.978 254 L CA -0.795 54.083 54.840 0.064 0.000 0.822 254 L CB 3.369 45.467 42.059 0.065 0.000 1.310 254 L HN -0.287 nan 8.230 nan 0.000 0.409 255 V N 4.760 124.696 119.914 0.036 0.000 2.487 255 V HA 0.726 4.846 4.120 0.001 0.000 0.298 255 V C -1.165 174.925 176.094 -0.007 0.000 1.028 255 V CA -0.490 61.807 62.300 -0.005 0.000 0.860 255 V CB 1.857 33.690 31.823 0.017 0.000 0.991 255 V HN 0.603 nan 8.190 nan 0.000 0.427 256 L N 5.697 126.871 121.223 -0.082 0.000 2.354 256 L HA 0.811 5.151 4.340 0.001 0.000 0.269 256 L C -0.735 176.008 176.870 -0.212 0.000 1.005 256 L CA 0.048 54.860 54.840 -0.047 0.000 0.819 256 L CB 2.206 44.275 42.059 0.018 0.000 1.311 256 L HN 0.730 nan 8.230 nan 0.000 0.423 257 H N 0.816 119.881 119.070 -0.008 0.000 2.907 257 H HA 0.493 5.050 4.556 0.001 0.000 0.361 257 H C -1.019 174.271 175.328 -0.063 0.000 1.194 257 H CA -0.605 55.430 56.048 -0.021 0.000 1.152 257 H CB 2.273 32.029 29.762 -0.010 0.000 1.867 257 H HN 0.726 nan 8.280 nan 0.000 0.561 258 S N 0.695 116.425 115.700 0.050 0.000 2.328 258 S HA 0.341 4.812 4.470 0.001 0.000 0.204 258 S C 1.063 175.617 174.600 -0.076 0.000 1.475 258 S CA -0.194 57.959 58.200 -0.078 0.000 1.148 258 S CB -0.102 62.979 63.200 -0.199 0.000 1.077 258 S HN 0.716 nan 8.310 nan 0.000 0.479 259 A N 3.393 126.186 122.820 -0.046 0.000 2.194 259 A HA -0.052 4.269 4.320 0.001 0.000 0.220 259 A C 1.986 179.509 177.584 -0.102 0.000 1.162 259 A CA 2.044 54.045 52.037 -0.060 0.000 0.674 259 A CB -1.123 17.843 19.000 -0.057 0.000 0.789 259 A HN 0.760 nan 8.150 nan 0.000 0.470 260 T N -0.069 114.397 114.554 -0.148 0.000 2.929 260 T HA -0.097 4.254 4.350 0.001 0.000 0.271 260 T C 1.707 176.248 174.700 -0.266 0.000 1.085 260 T CA 1.460 63.448 62.100 -0.187 0.000 1.125 260 T CB -0.027 68.716 68.868 -0.208 0.000 0.874 260 T HN 0.534 nan 8.240 nan 0.000 0.494 261 K N 0.726 120.923 120.400 -0.339 0.000 2.311 261 K HA 0.242 4.563 4.320 0.001 0.000 0.206 261 K C 1.784 178.165 176.600 -0.366 0.000 1.056 261 K CA 0.519 56.495 56.287 -0.518 0.000 1.051 261 K CB -1.057 30.974 32.500 -0.782 0.000 1.299 261 K HN 0.218 nan 8.250 nan 0.000 0.461 262 F N 1.946 121.845 119.950 -0.085 0.000 2.128 262 F HA 0.034 4.561 4.527 0.001 0.000 0.295 262 F C 2.513 178.295 175.800 -0.030 0.000 1.100 262 F CA 0.749 58.742 58.000 -0.013 0.000 1.260 262 F CB -0.768 38.260 39.000 0.047 0.000 1.009 262 F HN -0.015 nan 8.300 nan 0.000 0.476 263 L N -0.310 120.987 121.223 0.123 0.000 1.971 263 L HA -0.238 4.103 4.340 0.001 0.000 0.215 263 L C 2.748 179.634 176.870 0.027 0.000 1.072 263 L CA 1.826 56.683 54.840 0.029 0.000 0.758 263 L CB -1.582 40.449 42.059 -0.047 0.000 0.889 263 L HN 0.304 nan 8.230 nan 0.000 0.433 264 G N -1.488 107.314 108.800 0.003 0.000 2.404 264 G HA2 -0.041 3.919 3.960 0.001 0.000 0.215 264 G HA3 -0.041 3.919 3.960 0.001 0.000 0.215 264 G C 1.317 176.298 174.900 0.134 0.000 1.174 264 G CA 0.858 45.973 45.100 0.024 0.000 0.780 264 G HN 0.633 nan 8.290 nan 0.000 0.537 265 G N -0.838 107.989 108.800 0.045 0.000 2.186 265 G HA2 -0.318 3.642 3.960 0.001 0.000 0.266 265 G HA3 -0.318 3.642 3.960 0.001 0.000 0.266 265 G C 0.624 175.425 174.900 -0.165 0.000 0.982 265 G CA 1.263 46.348 45.100 -0.026 0.000 0.670 265 G HN 0.722 nan 8.290 nan 0.000 0.533 266 H N -0.741 118.293 119.070 -0.061 0.000 2.662 266 H HA 0.294 4.851 4.556 0.001 0.000 0.268 266 H C 1.256 176.544 175.328 -0.068 0.000 1.152 266 H CA -0.194 55.825 56.048 -0.049 0.000 1.072 266 H CB 0.316 30.055 29.762 -0.037 0.000 1.660 266 H HN 0.270 nan 8.280 nan 0.000 0.584 267 N N 1.731 120.417 118.700 -0.023 0.000 2.708 267 N HA -0.176 4.565 4.740 0.001 0.000 0.249 267 N C -0.544 174.932 175.510 -0.057 0.000 1.097 267 N CA 1.584 54.589 53.050 -0.075 0.000 0.710 267 N CB -0.949 37.486 38.487 -0.086 0.000 1.032 267 N HN 0.729 nan 8.380 nan 0.000 0.551 268 D N -1.543 118.840 120.400 -0.028 0.000 2.740 268 D HA 0.409 5.050 4.640 0.001 0.000 0.301 268 D C -0.094 176.179 176.300 -0.045 0.000 1.408 268 D CA -0.595 53.383 54.000 -0.036 0.000 0.808 268 D CB 0.121 40.912 40.800 -0.015 0.000 1.128 268 D HN 0.056 nan 8.370 nan 0.000 0.465 269 V N -0.200 119.678 119.914 -0.060 0.000 2.901 269 V HA 0.263 4.383 4.120 0.001 0.000 0.257 269 V C -2.006 174.042 176.094 -0.077 0.000 1.709 269 V CA -0.835 61.429 62.300 -0.060 0.000 0.926 269 V CB 1.599 33.393 31.823 -0.050 0.000 1.291 269 V HN 0.189 nan 8.190 nan 0.000 0.460 270 L N 5.320 126.499 121.223 -0.073 0.000 2.344 270 L HA 1.047 5.388 4.340 0.001 0.000 0.272 270 L C 0.184 177.012 176.870 -0.071 0.000 1.035 270 L CA -0.173 54.617 54.840 -0.084 0.000 0.807 270 L CB 1.620 43.632 42.059 -0.078 0.000 1.237 270 L HN 1.073 nan 8.230 nan 0.000 0.442 271 A N 0.960 123.733 122.820 -0.078 0.000 2.590 271 A HA 0.702 5.022 4.320 0.001 0.000 0.294 271 A C -0.757 176.786 177.584 -0.069 0.000 1.046 271 A CA -0.071 51.927 52.037 -0.064 0.000 0.684 271 A CB 1.227 20.192 19.000 -0.057 0.000 1.279 271 A HN 0.790 nan 8.150 nan 0.000 0.415 272 G N -1.006 107.757 108.800 -0.063 0.000 2.537 272 G HA2 0.613 4.573 3.960 0.001 0.000 0.323 272 G HA3 0.613 4.573 3.960 0.001 0.000 0.323 272 G C -0.953 173.919 174.900 -0.046 0.000 1.207 272 G CA -0.478 44.584 45.100 -0.063 0.000 0.976 272 G HN 1.414 nan 8.290 nan 0.000 0.487 273 C N -0.214 119.074 119.300 -0.020 0.000 2.880 273 C HA 0.712 5.173 4.460 0.001 0.000 0.320 273 C C -1.011 173.991 174.990 0.020 0.000 1.176 273 C CA -0.514 58.511 59.018 0.012 0.000 1.390 273 C CB 0.431 28.221 27.740 0.084 0.000 1.846 273 C HN 0.598 nan 8.230 nan 0.000 0.478 274 I N 4.101 124.676 120.570 0.008 0.000 2.590 274 I HA 0.289 4.460 4.170 0.001 0.000 0.283 274 I C -0.389 175.739 176.117 0.019 0.000 1.154 274 I CA 0.209 61.516 61.300 0.010 0.000 1.067 274 I CB 1.784 39.768 38.000 -0.027 0.000 1.243 274 I HN 0.555 nan 8.210 nan 0.000 0.451 275 S N 3.299 119.026 115.700 0.045 0.000 2.578 275 S HA 1.003 5.473 4.470 0.001 0.000 0.301 275 S C 0.120 174.744 174.600 0.040 0.000 1.091 275 S CA -0.651 57.574 58.200 0.041 0.000 1.032 275 S CB 2.386 65.620 63.200 0.057 0.000 1.064 275 S HN 0.976 nan 8.310 nan 0.000 0.508 276 G N 1.080 109.900 108.800 0.033 0.000 2.336 276 G HA2 0.434 4.394 3.960 0.001 0.000 0.286 276 G HA3 0.434 4.394 3.960 0.001 0.000 0.286 276 G C -3.576 171.340 174.900 0.028 0.000 1.269 276 G CA -0.745 44.375 45.100 0.034 0.000 0.873 276 G HN 0.501 nan 8.290 nan 0.000 0.494 277 P HA 0.315 nan 4.420 nan 0.000 0.275 277 P C 1.067 178.377 177.300 0.017 0.000 1.228 277 P CA -0.459 62.653 63.100 0.020 0.000 0.786 277 P CB 1.829 33.538 31.700 0.016 0.000 0.927 278 L N 2.488 123.721 121.223 0.017 0.000 1.971 278 L HA -0.232 4.109 4.340 0.001 0.000 0.215 278 L C 2.664 179.541 176.870 0.011 0.000 1.072 278 L CA 2.094 56.944 54.840 0.016 0.000 0.758 278 L CB -0.647 41.423 42.059 0.018 0.000 0.889 278 L HN 0.460 nan 8.230 nan 0.000 0.433 279 K N -0.605 119.800 120.400 0.009 0.000 2.144 279 K HA -0.244 4.077 4.320 0.001 0.000 0.209 279 K C 1.987 178.589 176.600 0.004 0.000 1.047 279 K CA 1.728 58.018 56.287 0.005 0.000 0.927 279 K CB -0.144 32.358 32.500 0.002 0.000 0.716 279 K HN 0.370 nan 8.250 nan 0.000 0.454 280 L N -0.595 120.632 121.223 0.006 0.000 2.189 280 L HA -0.078 4.263 4.340 0.001 0.000 0.199 280 L C 2.346 179.218 176.870 0.004 0.000 1.074 280 L CA 0.363 55.207 54.840 0.007 0.000 0.783 280 L CB -0.307 41.760 42.059 0.013 0.000 0.955 280 L HN -0.007 nan 8.230 nan 0.000 0.460 281 V N -0.152 119.764 119.914 0.004 0.000 2.594 281 V HA -0.252 3.869 4.120 0.001 0.000 0.253 281 V C 2.697 178.783 176.094 -0.014 0.000 1.069 281 V CA 2.136 64.433 62.300 -0.005 0.000 1.082 281 V CB -0.013 31.811 31.823 0.001 0.000 0.680 281 V HN 0.638 nan 8.190 nan 0.000 0.469 282 S N -1.371 114.325 115.700 -0.007 0.000 2.453 282 S HA -0.112 4.359 4.470 0.001 0.000 0.231 282 S C 1.821 176.406 174.600 -0.025 0.000 1.005 282 S CA 1.028 59.221 58.200 -0.012 0.000 0.949 282 S CB -0.349 62.852 63.200 0.003 0.000 0.774 282 S HN 0.673 nan 8.310 nan 0.000 0.510 283 E N 1.131 121.322 120.200 -0.016 0.000 2.208 283 E HA 0.084 4.435 4.350 0.001 0.000 0.193 283 E C 1.858 178.447 176.600 -0.019 0.000 0.988 283 E CA 0.801 57.193 56.400 -0.013 0.000 0.828 283 E CB -0.188 29.511 29.700 -0.002 0.000 0.763 283 E HN 0.674 nan 8.360 nan 0.000 0.478 284 I N 0.247 120.802 120.570 -0.025 0.000 2.480 284 I HA -0.145 4.026 4.170 0.001 0.000 0.251 284 I C 2.582 178.674 176.117 -0.041 0.000 1.124 284 I CA 0.473 61.757 61.300 -0.027 0.000 1.444 284 I CB -0.144 37.833 38.000 -0.038 0.000 1.098 284 I HN -0.045 nan 8.210 nan 0.000 0.428 285 R N 1.617 122.069 120.500 -0.079 0.000 2.105 285 R HA -0.198 4.143 4.340 0.001 0.000 0.239 285 R C 1.943 178.051 176.300 -0.321 0.000 1.135 285 R CA 1.835 57.844 56.100 -0.152 0.000 0.967 285 R CB -0.259 29.960 30.300 -0.135 0.000 0.861 285 R HN 0.290 nan 8.270 nan 0.000 0.442 286 N N 0.530 119.113 118.700 -0.196 0.000 2.039 286 N HA -0.166 4.575 4.740 0.001 0.000 0.193 286 N C 1.520 177.008 175.510 -0.037 0.000 1.044 286 N CA 1.399 54.363 53.050 -0.144 0.000 0.847 286 N CB -0.504 37.957 38.487 -0.044 0.000 1.030 286 N HN 0.218 nan 8.380 nan 0.000 0.422 287 L N 0.638 121.865 121.223 0.008 0.000 2.265 287 L HA -0.131 4.210 4.340 0.001 0.000 0.215 287 L C 2.039 178.969 176.870 0.101 0.000 1.117 287 L CA 1.647 56.520 54.840 0.054 0.000 0.782 287 L CB -0.700 41.388 42.059 0.047 0.000 0.914 287 L HN 0.278 nan 8.230 nan 0.000 0.441 288 H N -1.308 117.746 119.070 -0.026 0.000 2.395 288 H HA -0.108 4.448 4.556 0.001 0.000 0.299 288 H C 1.945 177.374 175.328 0.169 0.000 1.070 288 H CA 2.142 58.204 56.048 0.024 0.000 1.356 288 H CB -0.222 29.520 29.762 -0.033 0.000 1.401 288 H HN 0.605 nan 8.280 nan 0.000 0.524 289 H N -1.155 117.960 119.070 0.074 0.000 2.545 289 H HA 0.010 4.567 4.556 0.001 0.000 0.282 289 H C 1.712 177.130 175.328 0.151 0.000 1.020 289 H CA 0.791 56.922 56.048 0.139 0.000 1.243 289 H CB 0.472 30.341 29.762 0.179 0.000 1.377 289 H HN 0.370 nan 8.280 nan 0.000 0.581 290 I N -0.182 120.505 120.570 0.195 0.000 3.039 290 I HA -0.121 4.049 4.170 0.001 0.000 0.270 290 I C 1.508 177.678 176.117 0.088 0.000 1.150 290 I CA 0.410 61.793 61.300 0.139 0.000 1.448 290 I CB 0.302 38.366 38.000 0.106 0.000 1.197 290 I HN 0.159 nan 8.210 nan 0.000 0.450 291 L N 0.825 122.089 121.223 0.068 0.000 2.395 291 L HA 0.142 4.482 4.340 0.001 0.000 0.218 291 L C 1.258 178.138 176.870 0.017 0.000 1.130 291 L CA 0.381 55.251 54.840 0.050 0.000 0.826 291 L CB -0.883 41.216 42.059 0.066 0.000 0.941 291 L HN 0.410 nan 8.230 nan 0.000 0.451 292 G N 1.208 109.984 108.800 -0.041 0.000 2.395 292 G HA2 -0.239 3.722 3.960 0.001 0.000 0.292 292 G HA3 -0.239 3.722 3.960 0.001 0.000 0.292 292 G C 0.605 175.459 174.900 -0.078 0.000 0.953 292 G CA 0.310 45.341 45.100 -0.115 0.000 1.207 292 G HN 0.543 nan 8.290 nan 0.000 0.503 293 G N -0.237 108.547 108.800 -0.027 0.000 4.178 293 G HA2 0.698 4.658 3.960 0.001 0.000 0.287 293 G HA3 0.698 4.658 3.960 0.001 0.000 0.287 293 G C 0.774 175.768 174.900 0.157 0.000 1.293 293 G CA 0.790 45.935 45.100 0.075 0.000 1.393 293 G HN 1.453 nan 8.290 nan 0.000 0.623 294 A N 0.258 123.103 122.820 0.042 0.000 2.492 294 A HA 0.468 4.788 4.320 0.001 0.000 0.236 294 A C 0.004 177.619 177.584 0.051 0.000 1.078 294 A CA -0.082 52.000 52.037 0.074 0.000 0.773 294 A CB 0.574 19.545 19.000 -0.049 0.000 1.023 294 A HN 0.812 nan 8.150 nan 0.000 0.504 295 L N 1.942 123.193 121.223 0.047 0.000 2.295 295 L HA 0.310 4.651 4.340 0.001 0.000 0.285 295 L C 0.393 177.247 176.870 -0.027 0.000 1.035 295 L CA -0.448 54.394 54.840 0.004 0.000 0.806 295 L CB 0.966 43.026 42.059 0.001 0.000 1.214 295 L HN 0.822 nan 8.230 nan 0.000 0.426 296 N N 5.233 123.913 118.700 -0.033 0.000 2.513 296 N HA 0.134 4.875 4.740 0.001 0.000 0.268 296 N C -1.959 173.532 175.510 -0.032 0.000 1.180 296 N CA -1.173 51.851 53.050 -0.043 0.000 0.948 296 N CB 1.734 40.196 38.487 -0.041 0.000 1.083 296 N HN 0.467 nan 8.380 nan 0.000 0.455 297 P HA -0.099 nan 4.420 nan 0.000 0.217 297 P C 0.666 177.975 177.300 0.016 0.000 1.148 297 P CA 1.180 64.270 63.100 -0.018 0.000 0.828 297 P CB 0.256 31.936 31.700 -0.035 0.000 0.783 298 N N -0.762 117.938 118.700 -0.000 0.000 2.331 298 N HA -0.066 4.675 4.740 0.001 0.000 0.180 298 N C 1.611 177.150 175.510 0.049 0.000 1.019 298 N CA 1.300 54.363 53.050 0.022 0.000 0.881 298 N CB -0.397 38.084 38.487 -0.010 0.000 0.972 298 N HN 0.123 nan 8.380 nan 0.000 0.435 299 A N 1.236 124.065 122.820 0.015 0.000 1.874 299 A HA 0.200 4.520 4.320 0.001 0.000 0.214 299 A C 2.400 179.986 177.584 0.003 0.000 1.189 299 A CA 1.316 53.353 52.037 0.000 0.000 0.615 299 A CB -0.707 18.281 19.000 -0.019 0.000 0.830 299 A HN 0.247 nan 8.150 nan 0.000 0.443 300 A N -1.362 121.464 122.820 0.010 0.000 1.948 300 A HA -0.199 4.122 4.320 0.001 0.000 0.220 300 A C 2.138 179.733 177.584 0.019 0.000 1.177 300 A CA 1.877 53.916 52.037 0.004 0.000 0.636 300 A CB -0.812 18.193 19.000 0.007 0.000 0.815 300 A HN 0.756 nan 8.150 nan 0.000 0.449 301 Y N -0.025 120.245 120.300 -0.050 0.000 2.263 301 Y HA -0.006 4.545 4.550 0.001 0.000 0.292 301 Y C 1.935 177.798 175.900 -0.062 0.000 1.130 301 Y CA 1.397 59.466 58.100 -0.051 0.000 1.179 301 Y CB -0.170 38.262 38.460 -0.047 0.000 0.998 301 Y HN 0.197 nan 8.280 nan 0.000 0.532 302 L N -0.359 120.843 121.223 -0.036 0.000 2.191 302 L HA -0.230 4.111 4.340 0.001 0.000 0.212 302 L C 2.141 178.896 176.870 -0.193 0.000 1.103 302 L CA 1.292 56.057 54.840 -0.124 0.000 0.769 302 L CB -0.373 41.662 42.059 -0.041 0.000 0.908 302 L HN 0.342 nan 8.230 nan 0.000 0.438 303 I N -0.693 119.789 120.570 -0.147 0.000 2.339 303 I HA -0.248 3.923 4.170 0.001 0.000 0.245 303 I C 2.362 178.379 176.117 -0.166 0.000 1.096 303 I CA 0.885 62.111 61.300 -0.122 0.000 1.408 303 I CB -0.017 37.933 38.000 -0.083 0.000 1.092 303 I HN 0.105 nan 8.210 nan 0.000 0.423 304 I N 0.525 120.968 120.570 -0.213 0.000 2.151 304 I HA -0.372 3.799 4.170 0.001 0.000 0.243 304 I C 2.807 178.748 176.117 -0.294 0.000 1.080 304 I CA 1.516 62.676 61.300 -0.233 0.000 1.339 304 I CB -0.446 37.410 38.000 -0.241 0.000 1.039 304 I HN 0.230 nan 8.210 nan 0.000 0.409 305 R N 0.838 121.057 120.500 -0.469 0.000 2.081 305 R HA -0.155 4.186 4.340 0.001 0.000 0.235 305 R C 2.293 178.453 176.300 -0.233 0.000 1.131 305 R CA 1.703 57.552 56.100 -0.419 0.000 0.960 305 R CB -0.558 29.402 30.300 -0.566 0.000 0.856 305 R HN 0.451 nan 8.270 nan 0.000 0.436 306 G N 0.162 108.841 108.800 -0.201 0.000 2.470 306 G HA2 -0.219 3.742 3.960 0.001 0.000 0.220 306 G HA3 -0.219 3.742 3.960 0.001 0.000 0.220 306 G C 1.295 176.216 174.900 0.035 0.000 1.121 306 G CA 0.382 45.457 45.100 -0.043 0.000 0.766 306 G HN 0.270 nan 8.290 nan 0.000 0.553 307 M N 0.146 119.723 119.600 -0.038 0.000 2.618 307 M HA 0.139 4.620 4.480 0.001 0.000 0.240 307 M C 1.687 177.978 176.300 -0.014 0.000 1.123 307 M CA 0.372 55.658 55.300 -0.022 0.000 1.060 307 M CB 0.254 32.813 32.600 -0.069 0.000 1.535 307 M HN 0.023 nan 8.290 nan 0.000 0.507 308 K N 0.133 120.518 120.400 -0.025 0.000 2.504 308 K HA -0.000 4.321 4.320 0.001 0.000 0.195 308 K C 1.279 177.954 176.600 0.124 0.000 1.036 308 K CA 1.193 57.474 56.287 -0.010 0.000 0.984 308 K CB -0.158 32.312 32.500 -0.051 0.000 0.788 308 K HN 0.376 nan 8.250 nan 0.000 0.488 309 T N -2.663 111.982 114.554 0.151 0.000 3.399 309 T HA 0.116 4.466 4.350 0.001 0.000 0.305 309 T C 1.194 176.000 174.700 0.177 0.000 0.983 309 T CA -0.417 61.785 62.100 0.170 0.000 0.967 309 T CB -0.046 68.874 68.868 0.085 0.000 1.186 309 T HN -0.087 nan 8.240 nan 0.000 0.504 310 L N 3.048 124.409 121.223 0.231 0.000 1.990 310 L HA -0.119 4.222 4.340 0.001 0.000 0.213 310 L C 2.697 179.681 176.870 0.189 0.000 1.072 310 L CA 2.486 57.426 54.840 0.167 0.000 0.755 310 L CB -0.792 41.325 42.059 0.095 0.000 0.889 310 L HN 0.657 nan 8.230 nan 0.000 0.432 311 H N -0.585 118.486 119.070 0.002 0.000 2.321 311 H HA -0.165 4.391 4.556 0.001 0.000 0.300 311 H C 2.200 177.536 175.328 0.012 0.000 1.087 311 H CA 2.076 58.124 56.048 -0.001 0.000 1.319 311 H CB -1.362 28.398 29.762 -0.004 0.000 1.379 311 H HN 0.424 nan 8.280 nan 0.000 0.501 312 L N 0.207 121.075 121.223 -0.591 0.000 2.079 312 L HA -0.129 4.211 4.340 0.001 0.000 0.210 312 L C 3.077 179.878 176.870 -0.115 0.000 1.081 312 L CA 1.547 56.165 54.840 -0.371 0.000 0.752 312 L CB -0.464 41.367 42.059 -0.380 0.000 0.896 312 L HN 0.199 nan 8.230 nan 0.000 0.433 313 R N -0.329 120.146 120.500 -0.043 0.000 2.057 313 R HA -0.081 4.260 4.340 0.001 0.000 0.229 313 R C 2.322 178.669 176.300 0.078 0.000 1.136 313 R CA 1.081 57.202 56.100 0.035 0.000 0.952 313 R CB -0.539 29.799 30.300 0.064 0.000 0.848 313 R HN 0.121 nan 8.270 nan 0.000 0.430 314 V N 1.760 121.717 119.914 0.071 0.000 2.392 314 V HA -0.300 3.821 4.120 0.001 0.000 0.249 314 V C 2.306 178.417 176.094 0.028 0.000 1.059 314 V CA 1.811 64.133 62.300 0.038 0.000 1.051 314 V CB -0.558 31.248 31.823 -0.029 0.000 0.658 314 V HN 0.387 nan 8.190 nan 0.000 0.455 315 Q N -0.434 119.374 119.800 0.014 0.000 2.020 315 Q HA -0.319 4.022 4.340 0.001 0.000 0.202 315 Q C 2.375 178.389 176.000 0.025 0.000 0.982 315 Q CA 2.139 57.946 55.803 0.006 0.000 0.838 315 Q CB -0.278 28.452 28.738 -0.013 0.000 0.899 315 Q HN 0.663 nan 8.270 nan 0.000 0.423 316 Q N 0.754 120.573 119.800 0.033 0.000 2.181 316 Q HA -0.219 4.122 4.340 0.001 0.000 0.205 316 Q C 1.741 177.799 176.000 0.097 0.000 0.980 316 Q CA 1.700 57.536 55.803 0.054 0.000 0.862 316 Q CB 0.120 28.894 28.738 0.059 0.000 0.905 316 Q HN 0.392 nan 8.270 nan 0.000 0.429 317 Q N -0.899 118.982 119.800 0.135 0.000 2.163 317 Q HA -0.011 4.330 4.340 0.001 0.000 0.198 317 Q C 1.732 177.837 176.000 0.175 0.000 0.954 317 Q CA 0.838 56.767 55.803 0.209 0.000 0.851 317 Q CB 0.096 29.025 28.738 0.318 0.000 0.928 317 Q HN 0.414 nan 8.270 nan 0.000 0.459 318 N N 0.485 119.261 118.700 0.126 0.000 2.149 318 N HA -0.111 4.630 4.740 0.001 0.000 0.188 318 N C 1.680 177.260 175.510 0.117 0.000 1.019 318 N CA 1.479 54.611 53.050 0.136 0.000 0.857 318 N CB -0.132 38.384 38.487 0.048 0.000 0.997 318 N HN 0.094 nan 8.380 nan 0.000 0.426 319 S N 0.041 115.769 115.700 0.046 0.000 2.326 319 S HA -0.056 4.415 4.470 0.001 0.000 0.211 319 S C 2.063 176.616 174.600 -0.077 0.000 1.031 319 S CA 1.447 59.634 58.200 -0.022 0.000 0.985 319 S CB -0.963 62.204 63.200 -0.056 0.000 0.961 319 S HN 0.299 nan 8.310 nan 0.000 0.436 320 T N 3.114 117.644 114.554 -0.039 0.000 2.624 320 T HA -0.260 4.090 4.350 0.001 0.000 0.266 320 T C 2.061 176.553 174.700 -0.347 0.000 1.050 320 T CA 1.711 63.794 62.100 -0.028 0.000 1.163 320 T CB -0.891 68.011 68.868 0.057 0.000 0.861 320 T HN 0.493 nan 8.240 nan 0.000 0.443 321 A N 1.443 124.061 122.820 -0.337 0.000 1.851 321 A HA -0.063 4.257 4.320 0.001 0.000 0.216 321 A C 2.285 179.495 177.584 -0.622 0.000 1.195 321 A CA 1.793 53.511 52.037 -0.531 0.000 0.622 321 A CB -1.061 17.892 19.000 -0.078 0.000 0.831 321 A HN 0.403 nan 8.150 nan 0.000 0.444 322 L N 0.144 121.160 121.223 -0.346 0.000 2.021 322 L HA -0.224 4.117 4.340 0.001 0.000 0.215 322 L C 2.474 179.217 176.870 -0.212 0.000 1.074 322 L CA 2.246 56.967 54.840 -0.199 0.000 0.760 322 L CB -0.707 41.430 42.059 0.130 0.000 0.889 322 L HN 0.398 nan 8.230 nan 0.000 0.433 323 R N -1.616 118.765 120.500 -0.198 0.000 2.073 323 R HA -0.064 4.277 4.340 0.001 0.000 0.229 323 R C 2.083 178.329 176.300 -0.090 0.000 1.120 323 R CA 1.413 57.415 56.100 -0.162 0.000 0.967 323 R CB -0.408 29.695 30.300 -0.329 0.000 0.862 323 R HN 0.371 nan 8.270 nan 0.000 0.436 324 M N 0.302 119.809 119.600 -0.155 0.000 2.296 324 M HA -0.011 4.470 4.480 0.001 0.000 0.265 324 M C 2.317 178.465 176.300 -0.253 0.000 1.064 324 M CA 0.966 56.127 55.300 -0.232 0.000 1.109 324 M CB -0.778 31.483 32.600 -0.565 0.000 1.396 324 M HN 0.143 nan 8.290 nan 0.000 0.430 325 A N 0.538 123.175 122.820 -0.306 0.000 1.902 325 A HA -0.174 4.147 4.320 0.001 0.000 0.217 325 A C 2.050 179.544 177.584 -0.151 0.000 1.181 325 A CA 1.662 53.555 52.037 -0.240 0.000 0.623 325 A CB -0.578 18.219 19.000 -0.338 0.000 0.818 325 A HN 0.568 nan 8.150 nan 0.000 0.443 326 E N -0.167 119.956 120.200 -0.129 0.000 2.106 326 E HA -0.104 4.246 4.350 0.001 0.000 0.192 326 E C 1.880 178.432 176.600 -0.080 0.000 0.984 326 E CA 1.137 57.483 56.400 -0.089 0.000 0.806 326 E CB -0.265 29.392 29.700 -0.071 0.000 0.750 326 E HN 0.683 nan 8.360 nan 0.000 0.458 327 I N 0.937 121.459 120.570 -0.080 0.000 2.286 327 I HA -0.232 3.938 4.170 0.001 0.000 0.245 327 I C 2.415 178.479 176.117 -0.088 0.000 1.104 327 I CA 0.949 62.213 61.300 -0.060 0.000 1.397 327 I CB -0.327 37.650 38.000 -0.039 0.000 1.072 327 I HN 0.130 nan 8.210 nan 0.000 0.417 328 L N 0.694 121.815 121.223 -0.170 0.000 2.017 328 L HA -0.232 4.109 4.340 0.001 0.000 0.208 328 L C 2.669 179.442 176.870 -0.162 0.000 1.073 328 L CA 1.576 56.259 54.840 -0.263 0.000 0.745 328 L CB -0.522 41.268 42.059 -0.447 0.000 0.894 328 L HN 0.280 nan 8.230 nan 0.000 0.432 329 E N 0.387 120.508 120.200 -0.132 0.000 2.097 329 E HA -0.265 4.086 4.350 0.001 0.000 0.196 329 E C 1.915 178.468 176.600 -0.079 0.000 1.000 329 E CA 1.462 57.796 56.400 -0.109 0.000 0.804 329 E CB -0.053 29.578 29.700 -0.115 0.000 0.740 329 E HN 0.455 nan 8.360 nan 0.000 0.454 330 A N 0.326 123.109 122.820 -0.061 0.000 2.235 330 A HA -0.055 4.265 4.320 0.001 0.000 0.208 330 A C 0.685 178.246 177.584 -0.039 0.000 1.172 330 A CA 0.052 52.058 52.037 -0.052 0.000 0.786 330 A CB -0.384 18.585 19.000 -0.052 0.000 0.804 330 A HN 0.364 nan 8.150 nan 0.000 0.479 331 H N 0.726 119.729 119.070 -0.112 0.000 2.582 331 H HA 0.189 4.746 4.556 0.001 0.000 0.345 331 H C -1.626 173.648 175.328 -0.090 0.000 1.104 331 H CA -1.393 54.590 56.048 -0.108 0.000 1.390 331 H CB 1.576 31.248 29.762 -0.149 0.000 1.461 331 H HN 0.087 nan 8.280 nan 0.000 0.551 332 P HA -0.055 nan 4.420 nan 0.000 0.221 332 P C 0.626 177.964 177.300 0.062 0.000 1.150 332 P CA 1.039 64.085 63.100 -0.089 0.000 0.800 332 P CB 0.477 32.071 31.700 -0.176 0.000 0.787 333 K N -0.642 119.936 120.400 0.297 0.000 2.444 333 K HA 0.141 4.461 4.320 0.001 0.000 0.193 333 K C 0.146 176.792 176.600 0.077 0.000 1.024 333 K CA 0.118 56.511 56.287 0.177 0.000 1.077 333 K CB 0.249 32.848 32.500 0.166 0.000 0.833 333 K HN -0.030 nan 8.250 nan 0.000 0.517 334 V N 1.316 121.284 119.914 0.090 0.000 2.328 334 V HA 0.231 4.352 4.120 0.001 0.000 0.278 334 V C 0.963 177.094 176.094 0.062 0.000 1.021 334 V CA -0.473 61.848 62.300 0.036 0.000 0.838 334 V CB 1.340 33.121 31.823 -0.069 0.000 0.999 334 V HN 0.142 nan 8.190 nan 0.000 0.447 335 R N 1.710 122.273 120.500 0.105 0.000 2.148 335 R HA 0.050 4.391 4.340 0.001 0.000 0.223 335 R C 0.576 176.950 176.300 0.124 0.000 1.088 335 R CA 0.853 57.014 56.100 0.102 0.000 0.985 335 R CB 0.208 30.582 30.300 0.123 0.000 0.880 335 R HN 0.793 nan 8.270 nan 0.000 0.451 336 H N -1.791 117.299 119.070 0.033 0.000 3.024 336 H HA 0.268 4.825 4.556 0.001 0.000 0.324 336 H C -1.912 173.380 175.328 -0.060 0.000 1.347 336 H CA -0.596 55.406 56.048 -0.077 0.000 1.182 336 H CB 1.535 31.197 29.762 -0.166 0.000 1.889 336 H HN -0.192 nan 8.280 nan 0.000 0.528 337 V N 4.185 124.117 119.914 0.030 0.000 2.623 337 V HA 0.281 4.401 4.120 0.001 0.000 0.304 337 V C -1.213 174.946 176.094 0.108 0.000 1.054 337 V CA -0.651 61.742 62.300 0.155 0.000 0.882 337 V CB 1.554 33.407 31.823 0.051 0.000 1.002 337 V HN 0.541 nan 8.190 nan 0.000 0.424 338 Y N 4.743 125.327 120.300 0.475 0.000 2.335 338 Y HA 0.749 5.300 4.550 0.001 0.000 0.339 338 Y C -0.536 175.637 175.900 0.455 0.000 0.987 338 Y CA -0.778 57.587 58.100 0.443 0.000 1.140 338 Y CB 1.321 40.021 38.460 0.399 0.000 1.173 338 Y HN 0.637 nan 8.280 nan 0.000 0.486 339 Y N 4.977 125.486 120.300 0.348 0.000 2.294 339 Y HA 0.266 4.817 4.550 0.001 0.000 0.316 339 Y C -2.569 173.218 175.900 -0.188 0.000 1.265 339 Y CA -2.764 55.394 58.100 0.097 0.000 1.149 339 Y CB 1.985 40.476 38.460 0.052 0.000 1.293 339 Y HN 0.269 nan 8.280 nan 0.000 0.416 340 P HA -0.055 nan 4.420 nan 0.000 0.223 340 P C 1.286 177.818 177.300 -1.281 0.000 1.144 340 P CA 2.116 64.567 63.100 -1.083 0.000 0.783 340 P CB 0.322 31.619 31.700 -0.672 0.000 0.771 341 G N -0.410 107.454 108.800 -1.559 0.000 2.394 341 G HA2 -0.071 3.889 3.960 0.001 0.000 0.214 341 G HA3 -0.071 3.889 3.960 0.001 0.000 0.214 341 G C 0.610 174.877 174.900 -1.055 0.000 1.176 341 G CA 0.002 44.083 45.100 -1.698 0.000 0.786 341 G HN 0.185 nan 8.290 nan 0.000 0.533 342 L N 0.534 121.489 121.223 -0.447 0.000 2.503 342 L HA -0.011 4.330 4.340 0.001 0.000 0.287 342 L C 1.850 178.436 176.870 -0.474 0.000 1.252 342 L CA -0.061 54.597 54.840 -0.303 0.000 0.835 342 L CB 0.392 42.413 42.059 -0.065 0.000 1.099 342 L HN 0.232 nan 8.230 nan 0.000 0.516 343 Q N 0.485 120.193 119.800 -0.153 0.000 2.331 343 Q HA -0.055 4.286 4.340 0.001 0.000 0.203 343 Q C 1.953 178.020 176.000 0.112 0.000 0.944 343 Q CA 1.155 57.043 55.803 0.141 0.000 0.892 343 Q CB 0.253 29.079 28.738 0.147 0.000 0.983 343 Q HN 0.848 nan 8.270 nan 0.000 0.482 344 S N -0.132 115.581 115.700 0.021 0.000 2.555 344 S HA -0.057 4.414 4.470 0.001 0.000 0.230 344 S C 0.814 175.450 174.600 0.060 0.000 0.978 344 S CA 0.020 58.223 58.200 0.005 0.000 0.934 344 S CB -0.312 62.827 63.200 -0.101 0.000 0.766 344 S HN 0.315 nan 8.310 nan 0.000 0.533 345 H N 3.348 122.423 119.070 0.009 0.000 2.848 345 H HA 0.172 4.729 4.556 0.001 0.000 0.317 345 H C -1.916 173.474 175.328 0.103 0.000 1.046 345 H CA -1.567 54.514 56.048 0.054 0.000 1.470 345 H CB 1.118 30.870 29.762 -0.016 0.000 1.483 345 H HN -0.050 nan 8.280 nan 0.000 0.548 346 P HA -0.200 nan 4.420 nan 0.000 0.218 346 P C 0.230 177.647 177.300 0.196 0.000 1.152 346 P CA 1.597 64.681 63.100 -0.027 0.000 0.857 346 P CB 0.323 31.922 31.700 -0.167 0.000 0.787 347 E N -2.828 117.595 120.200 0.372 0.000 2.869 347 E HA 0.046 4.396 4.350 0.001 0.000 0.207 347 E C 0.920 177.579 176.600 0.097 0.000 0.986 347 E CA -0.322 56.161 56.400 0.137 0.000 1.131 347 E CB -0.890 28.835 29.700 0.041 0.000 1.098 347 E HN 0.325 nan 8.360 nan 0.000 0.459 348 H N 3.208 122.375 119.070 0.162 0.000 2.390 348 H HA -0.200 4.357 4.556 0.001 0.000 0.298 348 H C 1.938 177.259 175.328 -0.011 0.000 1.106 348 H CA 2.500 58.539 56.048 -0.014 0.000 1.297 348 H CB -0.117 29.657 29.762 0.019 0.000 1.375 348 H HN 0.468 nan 8.280 nan 0.000 0.509 349 H N -0.753 118.308 119.070 -0.016 0.000 2.421 349 H HA -0.059 4.497 4.556 0.001 0.000 0.298 349 H C 2.357 177.677 175.328 -0.012 0.000 1.087 349 H CA 1.431 57.419 56.048 -0.100 0.000 1.330 349 H CB -0.682 29.045 29.762 -0.059 0.000 1.388 349 H HN 0.437 nan 8.280 nan 0.000 0.526 350 I N 1.266 121.516 120.570 -0.533 0.000 2.333 350 I HA -0.117 4.054 4.170 0.001 0.000 0.246 350 I C 3.059 179.132 176.117 -0.073 0.000 1.106 350 I CA 0.773 61.903 61.300 -0.283 0.000 1.411 350 I CB -0.376 37.433 38.000 -0.319 0.000 1.082 350 I HN 0.293 nan 8.210 nan 0.000 0.420 351 A N 1.376 124.186 122.820 -0.017 0.000 1.865 351 A HA -0.279 4.042 4.320 0.001 0.000 0.217 351 A C 2.294 180.009 177.584 0.219 0.000 1.191 351 A CA 2.019 54.136 52.037 0.133 0.000 0.623 351 A CB -0.622 18.491 19.000 0.188 0.000 0.826 351 A HN 0.290 nan 8.150 nan 0.000 0.444 352 K N 0.018 120.554 120.400 0.227 0.000 2.089 352 K HA -0.249 4.071 4.320 0.001 0.000 0.210 352 K C 2.088 178.740 176.600 0.087 0.000 1.048 352 K CA 2.139 58.540 56.287 0.190 0.000 0.926 352 K CB -0.218 32.313 32.500 0.052 0.000 0.714 352 K HN 0.775 nan 8.250 nan 0.000 0.448 353 K N 0.679 121.107 120.400 0.047 0.000 2.296 353 K HA -0.140 4.180 4.320 0.001 0.000 0.200 353 K C 1.834 178.442 176.600 0.014 0.000 1.048 353 K CA 1.321 57.624 56.287 0.026 0.000 0.966 353 K CB 0.131 32.645 32.500 0.023 0.000 0.754 353 K HN 0.297 nan 8.250 nan 0.000 0.466 354 Q N 0.070 119.878 119.800 0.013 0.000 2.316 354 Q HA 0.248 4.589 4.340 0.001 0.000 0.235 354 Q C 0.346 176.334 176.000 -0.019 0.000 0.863 354 Q CA -0.249 55.553 55.803 -0.001 0.000 0.939 354 Q CB 0.261 28.998 28.738 -0.000 0.000 1.108 354 Q HN 0.187 nan 8.270 nan 0.000 0.522 355 M N 1.152 120.735 119.600 -0.028 0.000 2.644 355 M HA 0.342 4.822 4.480 0.001 0.000 0.316 355 M C 0.115 176.300 176.300 -0.192 0.000 1.200 355 M CA -0.375 54.861 55.300 -0.108 0.000 0.944 355 M CB 2.132 34.655 32.600 -0.129 0.000 1.691 355 M HN 0.107 nan 8.290 nan 0.000 0.471 356 T N -2.767 111.640 114.554 -0.246 0.000 3.040 356 T HA 0.483 4.834 4.350 0.001 0.000 0.266 356 T C 0.360 174.822 174.700 -0.396 0.000 1.005 356 T CA -0.002 61.947 62.100 -0.252 0.000 0.906 356 T CB 0.173 68.957 68.868 -0.140 0.000 1.082 356 T HN 0.858 nan 8.240 nan 0.000 0.531 357 G N -0.089 108.364 108.800 -0.578 0.000 2.682 357 G HA2 0.551 4.512 3.960 0.001 0.000 0.290 357 G HA3 0.551 4.512 3.960 0.001 0.000 0.290 357 G C -1.131 173.242 174.900 -0.877 0.000 1.425 357 G CA -0.845 43.878 45.100 -0.629 0.000 0.807 357 G HN 0.053 nan 8.290 nan 0.000 0.482 358 F N 0.592 120.517 119.950 -0.042 0.000 2.781 358 F HA 0.543 5.070 4.527 0.001 0.000 0.322 358 F C 1.283 177.023 175.800 -0.101 0.000 1.108 358 F CA -0.084 57.795 58.000 -0.202 0.000 1.179 358 F CB 0.793 39.495 39.000 -0.496 0.000 1.072 358 F HN 1.155 nan 8.300 nan 0.000 0.545 359 G N 0.365 109.249 108.800 0.139 0.000 2.757 359 G HA2 0.082 4.043 3.960 0.001 0.000 0.638 359 G HA3 0.082 4.043 3.960 0.001 0.000 0.638 359 G C 0.668 175.815 174.900 0.413 0.000 1.344 359 G CA -0.476 44.735 45.100 0.185 0.000 0.855 359 G HN 0.582 nan 8.290 nan 0.000 0.537 360 G N -0.628 108.474 108.800 0.504 0.000 3.324 360 G HA2 0.700 4.661 3.960 0.001 0.000 0.251 360 G HA3 0.700 4.661 3.960 0.001 0.000 0.251 360 G C 0.514 175.833 174.900 0.699 0.000 1.072 360 G CA 1.321 46.788 45.100 0.611 0.000 0.787 360 G HN 1.912 nan 8.290 nan 0.000 0.537 361 A N 0.292 123.504 122.820 0.653 0.000 2.292 361 A HA 0.764 5.084 4.320 0.001 0.000 0.319 361 A C -0.995 176.909 177.584 0.532 0.000 1.206 361 A CA -0.426 51.922 52.037 0.519 0.000 0.835 361 A CB 1.809 21.041 19.000 0.387 0.000 1.164 361 A HN 0.307 nan 8.150 nan 0.000 0.505 362 V N 1.979 122.202 119.914 0.516 0.000 2.623 362 V HA 0.499 4.620 4.120 0.001 0.000 0.304 362 V C -0.089 176.306 176.094 0.502 0.000 1.054 362 V CA -0.483 62.136 62.300 0.532 0.000 0.882 362 V CB 2.029 34.179 31.823 0.544 0.000 1.002 362 V HN 0.890 nan 8.190 nan 0.000 0.424 363 S N 4.957 120.948 115.700 0.483 0.000 2.472 363 S HA 0.922 5.393 4.470 0.001 0.000 0.303 363 S C -0.789 174.238 174.600 0.713 0.000 1.099 363 S CA -0.485 57.950 58.200 0.393 0.000 1.077 363 S CB 1.235 64.535 63.200 0.165 0.000 1.031 363 S HN 0.692 nan 8.310 nan 0.000 0.487 364 F N -0.521 119.699 119.950 0.450 0.000 2.668 364 F HA 0.664 5.192 4.527 0.001 0.000 0.309 364 F C -1.020 174.986 175.800 0.344 0.000 1.117 364 F CA -1.171 57.075 58.000 0.410 0.000 0.951 364 F CB 1.087 40.229 39.000 0.236 0.000 1.323 364 F HN 0.378 nan 8.300 nan 0.000 0.451 365 E N 2.046 122.545 120.200 0.498 0.000 2.133 365 E HA 0.517 4.868 4.350 0.001 0.000 0.274 365 E C -0.941 175.836 176.600 0.295 0.000 0.930 365 E CA -1.113 55.479 56.400 0.319 0.000 0.770 365 E CB 2.669 32.545 29.700 0.294 0.000 1.104 365 E HN 0.474 nan 8.360 nan 0.000 0.403 366 V N 2.180 122.226 119.914 0.220 0.000 3.003 366 V HA -0.056 4.064 4.120 0.001 0.000 0.305 366 V C 0.375 176.534 176.094 0.108 0.000 1.078 366 V CA 0.074 62.459 62.300 0.141 0.000 1.083 366 V CB 1.148 33.023 31.823 0.087 0.000 1.039 366 V HN 0.753 nan 8.190 nan 0.000 0.481 367 D N 1.931 122.374 120.400 0.072 0.000 2.713 367 D HA 0.486 5.127 4.640 0.001 0.000 0.229 367 D C 0.328 176.665 176.300 0.062 0.000 1.136 367 D CA 0.648 54.688 54.000 0.068 0.000 1.010 367 D CB -0.405 40.428 40.800 0.056 0.000 1.084 367 D HN 0.733 nan 8.370 nan 0.000 0.495 368 G N 1.158 110.002 108.800 0.073 0.000 2.694 368 G HA2 0.329 4.289 3.960 0.001 0.000 0.246 368 G HA3 0.329 4.289 3.960 0.001 0.000 0.246 368 G C -1.400 173.546 174.900 0.077 0.000 1.205 368 G CA -0.561 44.582 45.100 0.071 0.000 0.891 368 G HN 0.335 nan 8.290 nan 0.000 0.515 369 D N -1.064 119.385 120.400 0.080 0.000 2.687 369 D HA 0.353 4.994 4.640 0.001 0.000 0.264 369 D C 1.542 177.900 176.300 0.096 0.000 1.091 369 D CA -0.857 53.193 54.000 0.084 0.000 1.123 369 D CB 0.668 41.513 40.800 0.074 0.000 1.407 369 D HN 0.341 nan 8.370 nan 0.000 0.591 370 L N -0.289 120.998 121.223 0.107 0.000 2.010 370 L HA -0.197 4.143 4.340 0.001 0.000 0.219 370 L C 1.957 178.884 176.870 0.095 0.000 1.077 370 L CA 1.703 56.615 54.840 0.120 0.000 0.773 370 L CB -0.630 41.532 42.059 0.171 0.000 0.892 370 L HN 0.457 nan 8.230 nan 0.000 0.436 371 L N -0.705 120.572 121.223 0.089 0.000 2.027 371 L HA -0.204 4.136 4.340 0.001 0.000 0.206 371 L C 2.557 179.473 176.870 0.076 0.000 1.074 371 L CA 2.098 56.981 54.840 0.073 0.000 0.745 371 L CB -1.338 40.762 42.059 0.068 0.000 0.898 371 L HN 0.330 nan 8.230 nan 0.000 0.433 372 T N -0.809 113.796 114.554 0.085 0.000 2.701 372 T HA -0.154 4.197 4.350 0.001 0.000 0.263 372 T C 1.817 176.599 174.700 0.136 0.000 1.040 372 T CA 1.904 64.062 62.100 0.097 0.000 1.147 372 T CB -0.170 68.750 68.868 0.086 0.000 0.865 372 T HN 0.341 nan 8.240 nan 0.000 0.426 373 T N 2.140 116.778 114.554 0.140 0.000 2.699 373 T HA -0.126 4.225 4.350 0.001 0.000 0.268 373 T C 2.313 177.136 174.700 0.204 0.000 1.036 373 T CA 1.269 63.488 62.100 0.198 0.000 1.147 373 T CB -0.578 68.382 68.868 0.154 0.000 0.862 373 T HN 0.434 nan 8.240 nan 0.000 0.446 374 A N 1.587 124.472 122.820 0.110 0.000 1.902 374 A HA -0.130 4.190 4.320 0.001 0.000 0.217 374 A C 2.235 179.850 177.584 0.051 0.000 1.181 374 A CA 1.848 53.913 52.037 0.047 0.000 0.623 374 A CB -0.573 18.435 19.000 0.012 0.000 0.818 374 A HN 0.446 nan 8.150 nan 0.000 0.443 375 K N -1.402 119.050 120.400 0.087 0.000 2.152 375 K HA -0.192 4.129 4.320 0.001 0.000 0.206 375 K C 1.759 178.437 176.600 0.130 0.000 1.048 375 K CA 1.690 58.029 56.287 0.086 0.000 0.933 375 K CB -0.313 32.243 32.500 0.094 0.000 0.721 375 K HN 0.480 nan 8.250 nan 0.000 0.447 376 F N 1.258 121.232 119.950 0.040 0.000 2.060 376 F HA -0.182 4.346 4.527 0.001 0.000 0.295 376 F C 1.990 177.823 175.800 0.055 0.000 1.120 376 F CA 1.669 59.703 58.000 0.057 0.000 1.205 376 F CB -1.046 38.008 39.000 0.089 0.000 0.986 376 F HN -0.128 nan 8.300 nan 0.000 0.470 377 V N 0.246 119.884 119.914 -0.460 0.000 2.568 377 V HA -0.228 3.893 4.120 0.001 0.000 0.253 377 V C 1.765 177.677 176.094 -0.303 0.000 1.072 377 V CA 2.683 64.650 62.300 -0.555 0.000 1.084 377 V CB -0.911 30.729 31.823 -0.305 0.000 0.676 377 V HN 0.346 nan 8.190 nan 0.000 0.469 378 D N 0.650 120.951 120.400 -0.164 0.000 2.269 378 D HA 0.112 4.752 4.640 0.001 0.000 0.208 378 D C 2.159 178.405 176.300 -0.090 0.000 0.963 378 D CA 1.455 55.393 54.000 -0.104 0.000 0.864 378 D CB -0.118 40.650 40.800 -0.052 0.000 0.936 378 D HN 0.630 nan 8.370 nan 0.000 0.505 379 A N 0.102 122.869 122.820 -0.088 0.000 2.016 379 A HA 0.071 4.392 4.320 0.001 0.000 0.217 379 A C 1.143 178.688 177.584 -0.065 0.000 1.162 379 A CA 0.108 52.123 52.037 -0.038 0.000 0.662 379 A CB -0.377 18.651 19.000 0.047 0.000 0.812 379 A HN 0.157 nan 8.150 nan 0.000 0.450 380 L N -0.249 120.884 121.223 -0.150 0.000 2.499 380 L HA 0.022 4.363 4.340 0.001 0.000 0.281 380 L C 1.306 178.118 176.870 -0.098 0.000 1.234 380 L CA 0.163 54.932 54.840 -0.118 0.000 0.839 380 L CB 0.300 42.251 42.059 -0.181 0.000 1.104 380 L HN 0.256 nan 8.230 nan 0.000 0.500 381 K N 1.721 122.076 120.400 -0.075 0.000 2.464 381 K HA 0.269 4.590 4.320 0.001 0.000 0.206 381 K C 1.420 177.941 176.600 -0.131 0.000 1.186 381 K CA 0.242 56.475 56.287 -0.090 0.000 0.990 381 K CB 0.867 33.334 32.500 -0.056 0.000 1.003 381 K HN 0.539 nan 8.250 nan 0.000 0.562 382 I N 2.120 122.619 120.570 -0.119 0.000 2.810 382 I HA 0.030 4.200 4.170 0.001 0.000 0.262 382 I C -1.529 174.422 176.117 -0.277 0.000 1.131 382 I CA -0.296 60.909 61.300 -0.159 0.000 1.453 382 I CB -0.658 37.308 38.000 -0.057 0.000 1.161 382 I HN -0.049 nan 8.210 nan 0.000 0.444 383 P HA 0.061 nan 4.420 nan 0.000 0.277 383 P C -1.381 175.705 177.300 -0.357 0.000 1.240 383 P CA 0.251 63.158 63.100 -0.321 0.000 0.798 383 P CB 0.487 31.933 31.700 -0.424 0.000 0.979 384 Y N 0.311 120.504 120.300 -0.178 0.000 2.310 384 Y HA 0.295 4.845 4.550 0.001 0.000 0.326 384 Y C 1.090 176.881 175.900 -0.182 0.000 1.151 384 Y CA -0.419 57.592 58.100 -0.149 0.000 1.195 384 Y CB 0.646 39.034 38.460 -0.119 0.000 1.210 384 Y HN 0.139 nan 8.280 nan 0.000 0.483 385 I N 4.065 124.638 120.570 0.006 0.000 2.347 385 I HA 0.456 4.627 4.170 0.001 0.000 0.294 385 I C 0.149 176.238 176.117 -0.047 0.000 1.090 385 I CA 0.179 61.435 61.300 -0.073 0.000 1.314 385 I CB -0.484 37.464 38.000 -0.086 0.000 1.423 385 I HN 0.689 nan 8.210 nan 0.000 0.503 386 A N 8.156 130.937 122.820 -0.064 0.000 2.566 386 A HA 0.793 5.114 4.320 0.001 0.000 0.290 386 A C -2.914 174.636 177.584 -0.057 0.000 1.071 386 A CA -1.019 50.980 52.037 -0.064 0.000 0.658 386 A CB 1.286 20.244 19.000 -0.070 0.000 1.285 386 A HN 0.360 nan 8.150 nan 0.000 0.427 387 P HA 0.602 nan 4.420 nan 0.000 0.293 387 P C 0.304 177.588 177.300 -0.028 0.000 1.304 387 P CA 0.623 63.712 63.100 -0.020 0.000 0.767 387 P CB 0.813 32.497 31.700 -0.026 0.000 1.247 388 S N -2.078 113.619 115.700 -0.004 0.000 3.914 388 S HA 0.020 4.490 4.470 0.001 0.000 0.674 388 S C -0.874 173.704 174.600 -0.035 0.000 1.528 388 S CA 0.555 58.664 58.200 -0.151 0.000 1.636 388 S CB -1.461 61.603 63.200 -0.226 0.000 0.356 388 S HN 0.671 nan 8.310 nan 0.000 1.280 389 F N -2.627 117.200 119.950 -0.205 0.000 2.900 389 F HA 0.649 5.177 4.527 0.001 0.000 0.321 389 F C 0.860 176.363 175.800 -0.494 0.000 1.160 389 F CA 0.045 57.891 58.000 -0.257 0.000 0.890 389 F CB 0.633 39.536 39.000 -0.162 0.000 1.334 389 F HN 1.839 nan 8.300 nan 0.000 0.459 390 G N -0.579 108.003 108.800 -0.363 0.000 2.175 390 G HA2 0.266 4.227 3.960 0.001 0.000 0.244 390 G HA3 0.266 4.227 3.960 0.001 0.000 0.244 390 G C 0.166 174.762 174.900 -0.507 0.000 0.982 390 G CA 0.006 44.423 45.100 -1.139 0.000 0.641 390 G HN 1.768 nan 8.290 nan 0.000 0.527 391 G N -1.726 106.924 108.800 -0.250 0.000 2.509 391 G HA2 0.476 4.437 3.960 0.001 0.000 0.328 391 G HA3 0.476 4.437 3.960 0.001 0.000 0.328 391 G C 1.213 176.065 174.900 -0.080 0.000 1.194 391 G CA 0.327 45.330 45.100 -0.160 0.000 0.967 391 G HN 0.641 nan 8.290 nan 0.000 0.488 392 C N -0.512 118.708 119.300 -0.133 0.000 2.403 392 C HA -0.011 4.449 4.460 0.001 0.000 0.282 392 C C 1.182 176.176 174.990 0.007 0.000 1.297 392 C CA 0.593 59.567 59.018 -0.073 0.000 1.785 392 C CB -1.111 26.540 27.740 -0.148 0.000 1.963 392 C HN 0.634 nan 8.230 nan 0.000 0.507 393 E N 0.722 120.933 120.200 0.018 0.000 2.249 393 E HA 0.339 4.690 4.350 0.001 0.000 0.280 393 E C -0.042 176.588 176.600 0.050 0.000 1.016 393 E CA 0.102 56.544 56.400 0.069 0.000 0.830 393 E CB 0.781 30.583 29.700 0.170 0.000 1.081 393 E HN 0.183 nan 8.360 nan 0.000 0.395 394 S N 2.043 117.756 115.700 0.022 0.000 2.580 394 S HA 0.451 4.921 4.470 0.001 0.000 0.274 394 S C 0.036 174.542 174.600 -0.156 0.000 1.329 394 S CA -0.381 57.793 58.200 -0.043 0.000 1.036 394 S CB 0.259 63.464 63.200 0.009 0.000 0.919 394 S HN 0.321 nan 8.310 nan 0.000 0.515 395 I N 1.946 122.337 120.570 -0.298 0.000 2.686 395 I HA 0.467 4.638 4.170 0.001 0.000 0.295 395 I C -0.945 174.841 176.117 -0.552 0.000 1.114 395 I CA -0.916 60.208 61.300 -0.295 0.000 1.038 395 I CB 2.104 40.035 38.000 -0.115 0.000 1.238 395 I HN 0.301 nan 8.210 nan 0.000 0.420 396 V N 1.948 121.577 119.914 -0.474 0.000 2.864 396 V HA 0.812 4.933 4.120 0.001 0.000 0.314 396 V C -1.079 174.869 176.094 -0.243 0.000 1.073 396 V CA -0.515 61.502 62.300 -0.473 0.000 0.956 396 V CB 2.166 33.694 31.823 -0.491 0.000 1.023 396 V HN 0.885 nan 8.190 nan 0.000 0.435 397 D N 1.618 121.909 120.400 -0.182 0.000 2.685 397 D HA 0.171 4.812 4.640 0.001 0.000 0.236 397 D C -1.417 174.829 176.300 -0.091 0.000 1.233 397 D CA -0.567 53.364 54.000 -0.116 0.000 0.760 397 D CB 2.297 43.053 40.800 -0.074 0.000 1.410 397 D HN 0.558 nan 8.370 nan 0.000 0.439 398 Q N 1.652 121.410 119.800 -0.070 0.000 2.509 398 Q HA 0.318 4.658 4.340 0.001 0.000 0.236 398 Q C -1.781 174.223 176.000 0.007 0.000 1.073 398 Q CA -1.993 53.787 55.803 -0.039 0.000 0.867 398 Q CB 1.562 30.278 28.738 -0.036 0.000 1.181 398 Q HN 0.208 nan 8.270 nan 0.000 0.526 399 P HA -0.311 nan 4.420 nan 0.000 0.219 399 P C 0.647 178.096 177.300 0.248 0.000 1.149 399 P CA 1.654 64.819 63.100 0.108 0.000 0.835 399 P CB 0.316 32.030 31.700 0.025 0.000 0.778 400 A N -1.266 121.657 122.820 0.171 0.000 1.873 400 A HA -0.146 4.175 4.320 0.001 0.000 0.215 400 A C 2.199 180.020 177.584 0.396 0.000 1.186 400 A CA 1.446 53.645 52.037 0.270 0.000 0.616 400 A CB -1.303 17.827 19.000 0.216 0.000 0.823 400 A HN 0.145 nan 8.150 nan 0.000 0.442 401 I N -1.323 119.358 120.570 0.186 0.000 2.400 401 I HA -0.115 4.056 4.170 0.001 0.000 0.248 401 I C 2.462 178.557 176.117 -0.037 0.000 1.109 401 I CA 0.719 61.981 61.300 -0.063 0.000 1.425 401 I CB -0.192 37.551 38.000 -0.429 0.000 1.094 401 I HN 0.234 nan 8.210 nan 0.000 0.425 402 M N -0.031 119.564 119.600 -0.007 0.000 2.394 402 M HA -0.040 4.441 4.480 0.001 0.000 0.264 402 M C 1.165 177.462 176.300 -0.006 0.000 1.073 402 M CA 1.381 56.667 55.300 -0.023 0.000 1.111 402 M CB -0.316 32.267 32.600 -0.029 0.000 1.401 402 M HN 0.170 nan 8.290 nan 0.000 0.448 403 S N -2.677 113.047 115.700 0.041 0.000 2.800 403 S HA 0.177 4.648 4.470 0.001 0.000 0.266 403 S C 0.208 174.557 174.600 -0.419 0.000 1.029 403 S CA -0.474 57.616 58.200 -0.184 0.000 1.302 403 S CB 0.278 63.299 63.200 -0.298 0.000 1.212 403 S HN 0.396 nan 8.310 nan 0.000 0.683 404 Y N -0.799 119.570 120.300 0.116 0.000 2.767 404 Y HA 0.359 4.910 4.550 0.001 0.000 0.254 404 Y C 1.011 177.019 175.900 0.180 0.000 1.133 404 Y CA -1.272 56.897 58.100 0.115 0.000 1.225 404 Y CB 0.017 38.531 38.460 0.091 0.000 1.312 404 Y HN 0.392 nan 8.280 nan 0.000 0.560 405 W N 2.941 124.296 121.300 0.092 0.000 2.421 405 W HA -0.182 4.479 4.660 0.001 0.000 0.270 405 W C 1.330 177.875 176.519 0.043 0.000 1.233 405 W CA 2.014 59.395 57.345 0.060 0.000 1.226 405 W CB 0.241 29.718 29.460 0.029 0.000 1.121 405 W HN 0.376 nan 8.180 nan 0.000 0.579 406 D N 0.464 120.940 120.400 0.126 0.000 2.312 406 D HA -0.107 4.534 4.640 0.001 0.000 0.211 406 D C 0.772 177.058 176.300 -0.024 0.000 0.964 406 D CA 0.659 54.674 54.000 0.024 0.000 0.877 406 D CB -0.464 40.355 40.800 0.032 0.000 0.924 406 D HN 0.151 nan 8.370 nan 0.000 0.515 407 L N 1.092 122.318 121.223 0.004 0.000 2.387 407 L HA 0.244 4.584 4.340 0.001 0.000 0.266 407 L C 0.819 177.636 176.870 -0.087 0.000 1.059 407 L CA -1.039 53.800 54.840 -0.001 0.000 0.801 407 L CB 1.623 43.740 42.059 0.096 0.000 1.223 407 L HN -0.070 nan 8.230 nan 0.000 0.456 408 S N -0.599 115.057 115.700 -0.074 0.000 2.601 408 S HA 0.074 4.545 4.470 0.001 0.000 0.271 408 S C 0.647 175.196 174.600 -0.085 0.000 1.305 408 S CA -0.540 57.596 58.200 -0.107 0.000 1.022 408 S CB 1.444 64.598 63.200 -0.076 0.000 0.940 408 S HN 0.728 nan 8.310 nan 0.000 0.525 409 Q N 2.316 122.052 119.800 -0.105 0.000 2.173 409 Q HA -0.221 4.119 4.340 0.001 0.000 0.208 409 Q C 1.710 177.688 176.000 -0.037 0.000 0.989 409 Q CA 2.505 58.270 55.803 -0.064 0.000 0.872 409 Q CB -0.636 28.068 28.738 -0.057 0.000 0.909 409 Q HN 0.859 nan 8.270 nan 0.000 0.420 410 S N 0.423 116.099 115.700 -0.041 0.000 2.387 410 S HA -0.098 4.373 4.470 0.001 0.000 0.226 410 S C 1.253 175.831 174.600 -0.037 0.000 1.026 410 S CA 1.056 59.234 58.200 -0.036 0.000 0.972 410 S CB -0.153 63.025 63.200 -0.037 0.000 0.814 410 S HN 0.450 nan 8.310 nan 0.000 0.477 411 D N 1.127 121.509 120.400 -0.029 0.000 2.234 411 D HA 0.072 4.712 4.640 0.001 0.000 0.205 411 D C 2.146 178.453 176.300 0.013 0.000 0.962 411 D CA 0.547 54.539 54.000 -0.014 0.000 0.855 411 D CB -0.093 40.710 40.800 0.004 0.000 0.951 411 D HN 0.302 nan 8.370 nan 0.000 0.500 412 R N 0.629 121.135 120.500 0.011 0.000 2.061 412 R HA 0.030 4.370 4.340 0.001 0.000 0.230 412 R C 2.205 178.489 176.300 -0.025 0.000 1.140 412 R CA 1.170 57.271 56.100 0.001 0.000 0.940 412 R CB -0.370 29.935 30.300 0.008 0.000 0.839 412 R HN 0.050 nan 8.270 nan 0.000 0.429 413 A N 1.436 124.246 122.820 -0.017 0.000 2.076 413 A HA -0.183 4.138 4.320 0.001 0.000 0.220 413 A C 1.933 179.504 177.584 -0.023 0.000 1.160 413 A CA 1.220 53.250 52.037 -0.011 0.000 0.653 413 A CB -0.373 18.621 19.000 -0.010 0.000 0.801 413 A HN 0.223 nan 8.150 nan 0.000 0.455 414 K N -2.181 118.187 120.400 -0.052 0.000 2.519 414 K HA -0.112 4.208 4.320 0.001 0.000 0.196 414 K C -0.569 175.895 176.600 -0.227 0.000 1.041 414 K CA 0.779 56.976 56.287 -0.150 0.000 0.954 414 K CB -0.110 32.283 32.500 -0.178 0.000 0.774 414 K HN 0.476 nan 8.250 nan 0.000 0.480 415 Y N -0.755 119.531 120.300 -0.024 0.000 2.779 415 Y HA 0.213 4.763 4.550 0.001 0.000 0.271 415 Y C 0.633 176.528 175.900 -0.008 0.000 0.940 415 Y CA -0.417 57.675 58.100 -0.012 0.000 1.112 415 Y CB 0.915 39.376 38.460 0.002 0.000 1.200 415 Y HN 0.166 nan 8.280 nan 0.000 0.643 416 G N 0.354 109.253 108.800 0.165 0.000 2.302 416 G HA2 -0.315 3.646 3.960 0.001 0.000 0.263 416 G HA3 -0.315 3.646 3.960 0.001 0.000 0.263 416 G C 0.226 175.241 174.900 0.190 0.000 0.995 416 G CA 0.418 45.607 45.100 0.148 0.000 0.622 416 G HN 0.221 nan 8.290 nan 0.000 0.538 417 I N 2.295 122.877 120.570 0.021 0.000 2.436 417 I HA 0.375 4.545 4.170 0.001 0.000 0.289 417 I C 0.677 176.788 176.117 -0.010 0.000 1.083 417 I CA 0.237 61.484 61.300 -0.089 0.000 1.372 417 I CB 0.351 38.073 38.000 -0.465 0.000 1.408 417 I HN 0.080 nan 8.210 nan 0.000 0.516 418 M N 4.901 124.531 119.600 0.050 0.000 2.664 418 M HA 0.322 4.802 4.480 0.001 0.000 0.314 418 M C 0.653 177.003 176.300 0.082 0.000 1.200 418 M CA -0.716 54.625 55.300 0.068 0.000 0.916 418 M CB 1.219 33.872 32.600 0.087 0.000 1.717 418 M HN 0.277 nan 8.290 nan 0.000 0.470 419 D N 0.431 120.891 120.400 0.099 0.000 2.350 419 D HA -0.054 4.586 4.640 0.001 0.000 0.216 419 D C 1.248 177.611 176.300 0.104 0.000 0.968 419 D CA 0.995 55.069 54.000 0.124 0.000 0.894 419 D CB -0.112 40.772 40.800 0.139 0.000 0.909 419 D HN 0.610 nan 8.370 nan 0.000 0.520 420 N N -0.408 118.352 118.700 0.100 0.000 2.220 420 N HA -0.033 4.708 4.740 0.001 0.000 0.182 420 N C 0.359 175.925 175.510 0.093 0.000 1.023 420 N CA -0.328 52.787 53.050 0.107 0.000 0.856 420 N CB 0.226 38.785 38.487 0.120 0.000 0.997 420 N HN 0.014 nan 8.380 nan 0.000 0.429 421 L N 2.311 123.589 121.223 0.090 0.000 2.640 421 L HA -0.021 4.320 4.340 0.001 0.000 0.280 421 L C -0.721 176.117 176.870 -0.053 0.000 1.229 421 L CA 0.784 55.653 54.840 0.049 0.000 0.919 421 L CB 0.298 42.379 42.059 0.036 0.000 1.168 421 L HN -0.195 nan 8.230 nan 0.000 0.496 422 V N 6.509 126.306 119.914 -0.195 0.000 2.735 422 V HA 0.589 4.709 4.120 0.001 0.000 0.310 422 V C -0.062 175.840 176.094 -0.320 0.000 1.061 422 V CA -0.884 61.229 62.300 -0.311 0.000 0.913 422 V CB 2.007 33.498 31.823 -0.554 0.000 1.005 422 V HN 0.713 nan 8.190 nan 0.000 0.428 423 R N 3.033 123.431 120.500 -0.171 0.000 2.360 423 R HA 0.458 4.799 4.340 0.001 0.000 0.318 423 R C -2.033 174.262 176.300 -0.009 0.000 0.950 423 R CA -0.446 55.616 56.100 -0.064 0.000 0.837 423 R CB 1.405 31.674 30.300 -0.053 0.000 1.165 423 R HN 0.587 nan 8.270 nan 0.000 0.458 424 F N 1.881 121.808 119.950 -0.038 0.000 2.426 424 F HA 0.277 4.805 4.527 0.001 0.000 0.348 424 F C -0.049 175.661 175.800 -0.149 0.000 1.124 424 F CA -0.291 57.632 58.000 -0.128 0.000 1.008 424 F CB 1.886 40.806 39.000 -0.133 0.000 1.139 424 F HN 0.282 nan 8.300 nan 0.000 0.452 425 S N 6.610 122.256 115.700 -0.091 0.000 2.423 425 S HA 0.446 4.917 4.470 0.001 0.000 0.317 425 S C -0.692 173.976 174.600 0.113 0.000 1.065 425 S CA -0.441 57.824 58.200 0.108 0.000 1.111 425 S CB -0.359 62.902 63.200 0.102 0.000 0.968 425 S HN 0.395 nan 8.310 nan 0.000 0.474 426 F N 3.917 124.155 119.950 0.480 0.000 2.506 426 F HA 0.381 4.909 4.527 0.001 0.000 0.371 426 F C 1.546 177.518 175.800 0.286 0.000 1.078 426 F CA 0.334 58.592 58.000 0.430 0.000 1.195 426 F CB 0.494 39.681 39.000 0.313 0.000 1.099 426 F HN 0.701 nan 8.300 nan 0.000 0.548 427 G N 1.875 110.892 108.800 0.362 0.000 2.529 427 G HA2 0.197 4.158 3.960 0.001 0.000 0.234 427 G HA3 0.197 4.158 3.960 0.001 0.000 0.234 427 G C 0.384 175.421 174.900 0.227 0.000 1.527 427 G CA -0.328 44.906 45.100 0.224 0.000 1.062 427 G HN 0.473 nan 8.290 nan 0.000 0.558 428 V N 0.058 120.060 119.914 0.147 0.000 3.346 428 V HA 0.202 4.323 4.120 0.001 0.000 0.309 428 V C 0.551 176.709 176.094 0.106 0.000 1.457 428 V CA 0.143 62.515 62.300 0.121 0.000 1.069 428 V CB -0.150 31.713 31.823 0.067 0.000 0.944 428 V HN 0.595 nan 8.190 nan 0.000 0.449 429 E N 0.571 120.840 120.200 0.115 0.000 2.435 429 E HA 0.066 4.417 4.350 0.001 0.000 0.256 429 E C -0.110 176.554 176.600 0.106 0.000 1.245 429 E CA 0.087 56.543 56.400 0.093 0.000 0.989 429 E CB 0.293 30.044 29.700 0.085 0.000 0.983 429 E HN 0.242 nan 8.360 nan 0.000 0.480 430 D N -0.124 120.326 120.400 0.084 0.000 2.425 430 D HA -0.013 4.628 4.640 0.001 0.000 0.247 430 D C 0.147 176.513 176.300 0.110 0.000 1.147 430 D CA 0.148 54.207 54.000 0.098 0.000 0.879 430 D CB 0.312 41.155 40.800 0.072 0.000 1.179 430 D HN 0.368 nan 8.370 nan 0.000 0.456 431 F N 2.933 122.893 119.950 0.017 0.000 2.120 431 F HA -0.258 4.269 4.527 0.001 0.000 0.300 431 F C 1.669 177.465 175.800 -0.006 0.000 1.095 431 F CA 1.657 59.652 58.000 -0.008 0.000 1.249 431 F CB 0.152 39.127 39.000 -0.043 0.000 0.995 431 F HN 0.374 nan 8.300 nan 0.000 0.480 432 D N 0.294 120.720 120.400 0.044 0.000 2.117 432 D HA -0.163 4.478 4.640 0.001 0.000 0.198 432 D C 1.896 178.124 176.300 -0.120 0.000 0.982 432 D CA 1.498 55.467 54.000 -0.052 0.000 0.828 432 D CB -0.518 40.331 40.800 0.082 0.000 0.967 432 D HN 0.337 nan 8.370 nan 0.000 0.464 433 D N 0.143 120.510 120.400 -0.055 0.000 2.144 433 D HA -0.076 4.564 4.640 0.001 0.000 0.199 433 D C 2.333 178.595 176.300 -0.064 0.000 0.984 433 D CA 0.427 54.403 54.000 -0.040 0.000 0.834 433 D CB -0.163 40.635 40.800 -0.004 0.000 0.955 433 D HN 0.225 nan 8.370 nan 0.000 0.465 434 L N 0.489 121.657 121.223 -0.092 0.000 2.072 434 L HA -0.115 4.226 4.340 0.001 0.000 0.205 434 L C 2.424 179.189 176.870 -0.174 0.000 1.079 434 L CA 1.004 55.808 54.840 -0.060 0.000 0.752 434 L CB -0.389 41.690 42.059 0.032 0.000 0.906 434 L HN -0.017 nan 8.230 nan 0.000 0.436 435 K N 1.016 121.161 120.400 -0.424 0.000 2.009 435 K HA -0.218 4.103 4.320 0.001 0.000 0.210 435 K C 2.155 178.631 176.600 -0.206 0.000 1.049 435 K CA 1.753 57.766 56.287 -0.456 0.000 0.929 435 K CB -0.335 31.717 32.500 -0.746 0.000 0.714 435 K HN 0.179 nan 8.250 nan 0.000 0.440 436 A N 1.146 123.874 122.820 -0.154 0.000 1.892 436 A HA -0.268 4.052 4.320 0.001 0.000 0.218 436 A C 2.016 179.579 177.584 -0.034 0.000 1.188 436 A CA 2.292 54.288 52.037 -0.069 0.000 0.631 436 A CB -1.131 17.840 19.000 -0.047 0.000 0.822 436 A HN 0.680 nan 8.150 nan 0.000 0.447 437 D N -0.213 120.169 120.400 -0.029 0.000 2.097 437 D HA -0.126 4.515 4.640 0.001 0.000 0.195 437 D C 1.778 178.108 176.300 0.050 0.000 0.989 437 D CA 1.484 55.490 54.000 0.011 0.000 0.827 437 D CB -0.247 40.565 40.800 0.019 0.000 0.966 437 D HN 0.480 nan 8.370 nan 0.000 0.456 438 I N 0.076 120.670 120.570 0.040 0.000 2.286 438 I HA -0.246 3.924 4.170 0.001 0.000 0.248 438 I C 2.314 178.475 176.117 0.073 0.000 1.115 438 I CA 0.677 62.040 61.300 0.104 0.000 1.392 438 I CB -0.260 37.735 38.000 -0.009 0.000 1.065 438 I HN 0.139 nan 8.210 nan 0.000 0.418 439 L N 0.190 121.411 121.223 -0.003 0.000 2.044 439 L HA -0.204 4.137 4.340 0.001 0.000 0.205 439 L C 2.748 179.645 176.870 0.045 0.000 1.075 439 L CA 1.125 55.964 54.840 -0.003 0.000 0.747 439 L CB -0.899 41.163 42.059 0.005 0.000 0.903 439 L HN 0.352 nan 8.230 nan 0.000 0.435 440 Q N 1.135 120.963 119.800 0.047 0.000 2.152 440 Q HA -0.259 4.082 4.340 0.001 0.000 0.206 440 Q C 2.082 178.136 176.000 0.089 0.000 0.985 440 Q CA 2.298 58.134 55.803 0.056 0.000 0.863 440 Q CB -0.071 28.690 28.738 0.038 0.000 0.904 440 Q HN 0.498 nan 8.270 nan 0.000 0.422 441 A N 0.927 123.831 122.820 0.140 0.000 1.897 441 A HA -0.031 4.290 4.320 0.001 0.000 0.215 441 A C 2.264 180.024 177.584 0.294 0.000 1.181 441 A CA 0.843 53.021 52.037 0.234 0.000 0.620 441 A CB -0.607 18.574 19.000 0.301 0.000 0.821 441 A HN 0.414 nan 8.150 nan 0.000 0.443 442 L N -0.350 120.976 121.223 0.171 0.000 2.353 442 L HA -0.169 4.171 4.340 0.001 0.000 0.220 442 L C 1.555 178.448 176.870 0.039 0.000 1.133 442 L CA 0.963 55.767 54.840 -0.060 0.000 0.798 442 L CB -0.365 41.446 42.059 -0.414 0.000 0.922 442 L HN 0.309 nan 8.230 nan 0.000 0.445 443 D N -0.955 119.496 120.400 0.085 0.000 2.183 443 D HA -0.107 4.534 4.640 0.001 0.000 0.203 443 D C 2.329 178.677 176.300 0.079 0.000 0.969 443 D CA 1.310 55.362 54.000 0.087 0.000 0.842 443 D CB 0.037 40.881 40.800 0.074 0.000 0.957 443 D HN 0.242 nan 8.370 nan 0.000 0.484 444 S N 0.313 116.068 115.700 0.091 0.000 2.423 444 S HA -0.050 4.421 4.470 0.001 0.000 0.231 444 S C 1.406 176.058 174.600 0.086 0.000 1.014 444 S CA 0.212 58.462 58.200 0.084 0.000 0.965 444 S CB -0.041 63.214 63.200 0.092 0.000 0.785 444 S HN 0.201 nan 8.310 nan 0.000 0.495 445 I N 0.000 120.630 120.570 0.100 0.000 2.984 445 I HA 0.000 4.171 4.170 0.001 0.000 0.288 445 I CA 0.000 61.353 61.300 0.088 0.000 1.566 445 I CB 0.000 38.040 38.000 0.067 0.000 1.214 445 I HN 0.000 nan 8.210 nan 0.000 0.494