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 3ctp_1_B DATA FIRST_RESID 60 DATA SEQUENCE SKTIGLMVPN ISNPFFNQMA SVIEEYAKNK GYTLFLCNTD DDKEKEKTYL DATA SEQUENCE EVLQSHRVAG IIASRSQCED EYANIDIPVV AFENHILDNI ITISSDNYNG DATA SEQUENCE GRMAFDHLYE KGCRKILHIK GPEVFEATEL RYKGFLDGAR AKDLEIDFIE DATA SEQUENCE FQHDFQVKML EEDINSMKDI VNYDGIFVFN DIAAATVMRA LKKRGVSIPQ DATA SEQUENCE EVQIIGFDNS FIGELLYPSL TTINQPIEAL AYTIIELLIK IINGEGVLIE DATA SEQUENCE DYIMEVKLIE RETTIS 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 60 S HA 0.000 nan 4.470 nan 0.000 0.327 60 S C 0.000 174.614 174.600 0.024 0.000 1.055 60 S CA 0.000 58.218 58.200 0.029 0.000 1.107 60 S CB 0.000 63.230 63.200 0.049 0.000 0.593 61 K N 1.505 121.881 120.400 -0.040 0.000 3.109 61 K HA 0.399 4.720 4.320 0.002 0.000 0.214 61 K C -0.646 175.976 176.600 0.037 0.000 1.196 61 K CA -0.165 56.050 56.287 -0.119 0.000 1.115 61 K CB 0.488 32.791 32.500 -0.328 0.000 1.103 61 K HN 0.710 nan 8.250 nan 0.000 0.467 62 T N 0.859 115.454 114.554 0.067 0.000 2.841 62 T HA 0.561 4.912 4.350 0.002 0.000 0.283 62 T C 0.071 174.755 174.700 -0.027 0.000 1.000 62 T CA -0.466 61.581 62.100 -0.089 0.000 0.977 62 T CB 1.796 70.391 68.868 -0.454 0.000 0.979 62 T HN 0.059 nan 8.240 nan 0.000 0.446 63 I N 1.727 122.253 120.570 -0.075 0.000 2.441 63 I HA 0.538 4.709 4.170 0.002 0.000 0.295 63 I C 0.813 176.901 176.117 -0.048 0.000 0.994 63 I CA -0.788 60.467 61.300 -0.074 0.000 1.144 63 I CB 1.711 39.635 38.000 -0.126 0.000 1.314 63 I HN 0.725 nan 8.210 nan 0.000 0.445 64 G N 6.038 114.851 108.800 0.021 0.000 2.325 64 G HA2 0.508 4.469 3.960 0.002 0.000 0.298 64 G HA3 0.508 4.469 3.960 0.002 0.000 0.298 64 G C -1.123 173.801 174.900 0.041 0.000 1.134 64 G CA -0.312 44.837 45.100 0.081 0.000 0.876 64 G HN 0.403 nan 8.290 nan 0.000 0.452 65 L N 3.650 124.890 121.223 0.029 0.000 2.276 65 L HA 0.583 4.924 4.340 0.002 0.000 0.286 65 L C 0.139 176.998 176.870 -0.018 0.000 1.024 65 L CA -0.722 54.120 54.840 0.003 0.000 0.826 65 L CB 1.181 43.235 42.059 -0.009 0.000 1.211 65 L HN 0.479 nan 8.230 nan 0.000 0.422 66 M N 5.046 124.642 119.600 -0.006 0.000 2.185 66 M HA 0.386 4.867 4.480 0.002 0.000 0.357 66 M C -0.862 175.393 176.300 -0.075 0.000 1.260 66 M CA -0.288 54.988 55.300 -0.039 0.000 1.124 66 M CB 1.221 33.838 32.600 0.029 0.000 1.600 66 M HN 0.372 nan 8.290 nan 0.000 0.467 67 V N 6.427 126.260 119.914 -0.135 0.000 2.407 67 V HA 0.279 4.400 4.120 0.002 0.000 0.291 67 V C -1.751 174.172 176.094 -0.284 0.000 1.018 67 V CA -1.001 61.172 62.300 -0.211 0.000 0.842 67 V CB 1.478 33.226 31.823 -0.126 0.000 0.996 67 V HN 0.713 nan 8.190 nan 0.000 0.426 68 P HA 0.047 nan 4.420 nan 0.000 0.235 68 P C 0.255 177.410 177.300 -0.242 0.000 1.177 68 P CA 0.665 63.555 63.100 -0.350 0.000 0.785 68 P CB 0.529 31.973 31.700 -0.426 0.000 0.885 69 N N 0.463 118.993 118.700 -0.283 0.000 2.827 69 N HA 0.085 4.826 4.740 0.002 0.000 0.240 69 N C 0.622 176.202 175.510 0.118 0.000 1.352 69 N CA -0.336 52.719 53.050 0.009 0.000 0.760 69 N CB -0.087 38.516 38.487 0.193 0.000 1.426 69 N HN -0.131 nan 8.380 nan 0.000 0.561 70 I N -0.922 119.695 120.570 0.078 0.000 2.916 70 I HA 0.025 4.196 4.170 0.002 0.000 0.267 70 I C 0.868 177.091 176.117 0.176 0.000 1.263 70 I CA 0.869 62.236 61.300 0.112 0.000 1.471 70 I CB 0.059 38.093 38.000 0.056 0.000 1.089 70 I HN 0.106 nan 8.210 nan 0.000 0.468 71 S N 0.860 116.692 115.700 0.219 0.000 2.489 71 S HA 0.015 4.486 4.470 0.002 0.000 0.228 71 S C 0.883 175.667 174.600 0.307 0.000 0.995 71 S CA 0.246 58.622 58.200 0.293 0.000 0.934 71 S CB -0.612 62.815 63.200 0.378 0.000 0.771 71 S HN 0.586 nan 8.310 nan 0.000 0.522 72 N N 1.825 120.716 118.700 0.318 0.000 2.426 72 N HA 0.234 4.975 4.740 0.002 0.000 0.257 72 N C -2.332 173.261 175.510 0.139 0.000 1.002 72 N CA -2.242 50.960 53.050 0.253 0.000 0.942 72 N CB 1.470 40.225 38.487 0.448 0.000 1.112 72 N HN -0.163 nan 8.380 nan 0.000 0.499 73 P HA -0.166 nan 4.420 nan 0.000 0.218 73 P C 1.155 178.409 177.300 -0.077 0.000 1.152 73 P CA 1.124 64.080 63.100 -0.241 0.000 0.857 73 P CB -0.030 31.122 31.700 -0.913 0.000 0.787 74 F N -0.951 118.877 119.950 -0.204 0.000 2.126 74 F HA -0.189 4.339 4.527 0.002 0.000 0.299 74 F C 1.858 177.504 175.800 -0.258 0.000 1.096 74 F CA 1.553 59.399 58.000 -0.257 0.000 1.255 74 F CB -0.748 38.016 39.000 -0.394 0.000 0.997 74 F HN -0.207 nan 8.300 nan 0.000 0.479 75 F N 0.821 120.794 119.950 0.039 0.000 2.325 75 F HA -0.055 4.473 4.527 0.002 0.000 0.299 75 F C 1.995 177.733 175.800 -0.103 0.000 1.090 75 F CA 1.434 59.390 58.000 -0.073 0.000 1.392 75 F CB -1.247 37.800 39.000 0.078 0.000 1.053 75 F HN 0.047 nan 8.300 nan 0.000 0.521 76 N N -0.149 118.626 118.700 0.124 0.000 2.142 76 N HA -0.174 4.567 4.740 0.002 0.000 0.186 76 N C 1.645 177.167 175.510 0.020 0.000 1.023 76 N CA 1.070 54.178 53.050 0.098 0.000 0.852 76 N CB -0.299 38.289 38.487 0.168 0.000 0.998 76 N HN 0.371 nan 8.380 nan 0.000 0.424 77 Q N 0.481 120.261 119.800 -0.034 0.000 2.079 77 Q HA -0.096 4.245 4.340 0.002 0.000 0.200 77 Q C 2.145 178.033 176.000 -0.187 0.000 0.974 77 Q CA 1.137 56.895 55.803 -0.075 0.000 0.840 77 Q CB -0.110 28.589 28.738 -0.065 0.000 0.898 77 Q HN 0.394 nan 8.270 nan 0.000 0.430 78 M N 0.604 119.970 119.600 -0.390 0.000 2.108 78 M HA -0.207 4.274 4.480 0.002 0.000 0.261 78 M C 2.043 178.243 176.300 -0.167 0.000 1.066 78 M CA 1.957 57.027 55.300 -0.382 0.000 1.107 78 M CB -0.161 32.068 32.600 -0.619 0.000 1.356 78 M HN 0.196 nan 8.290 nan 0.000 0.406 79 A N -0.990 121.775 122.820 -0.092 0.000 1.933 79 A HA -0.129 4.192 4.320 0.002 0.000 0.218 79 A C 2.182 179.752 177.584 -0.023 0.000 1.175 79 A CA 2.129 54.145 52.037 -0.033 0.000 0.628 79 A CB -1.016 17.987 19.000 0.005 0.000 0.814 79 A HN 0.603 nan 8.150 nan 0.000 0.444 80 S N -0.489 115.196 115.700 -0.025 0.000 2.368 80 S HA -0.118 4.353 4.470 0.002 0.000 0.225 80 S C 1.874 176.465 174.600 -0.015 0.000 1.030 80 S CA 1.519 59.709 58.200 -0.017 0.000 0.999 80 S CB -0.362 62.827 63.200 -0.018 0.000 0.844 80 S HN 0.364 nan 8.310 nan 0.000 0.459 81 V N 1.876 121.784 119.914 -0.011 0.000 2.453 81 V HA -0.062 4.059 4.120 0.002 0.000 0.247 81 V C 2.021 178.190 176.094 0.126 0.000 1.048 81 V CA 1.151 63.478 62.300 0.045 0.000 1.049 81 V CB -0.662 31.206 31.823 0.075 0.000 0.672 81 V HN 0.431 nan 8.190 nan 0.000 0.457 82 I N 0.467 121.078 120.570 0.069 0.000 2.208 82 I HA -0.309 3.862 4.170 0.002 0.000 0.245 82 I C 2.606 178.766 176.117 0.072 0.000 1.097 82 I CA 2.104 63.451 61.300 0.078 0.000 1.363 82 I CB -0.308 37.686 38.000 -0.010 0.000 1.051 82 I HN 0.412 nan 8.210 nan 0.000 0.413 83 E N 1.020 121.237 120.200 0.028 0.000 2.085 83 E HA -0.245 4.106 4.350 0.002 0.000 0.194 83 E C 2.080 178.684 176.600 0.006 0.000 0.994 83 E CA 1.296 57.704 56.400 0.015 0.000 0.801 83 E CB 0.113 29.813 29.700 0.001 0.000 0.743 83 E HN 0.357 nan 8.360 nan 0.000 0.453 84 E N -0.253 119.930 120.200 -0.027 0.000 2.051 84 E HA -0.193 4.158 4.350 0.002 0.000 0.192 84 E C 2.040 178.563 176.600 -0.128 0.000 0.991 84 E CA 1.162 57.493 56.400 -0.116 0.000 0.799 84 E CB -0.421 29.142 29.700 -0.228 0.000 0.748 84 E HN 0.483 nan 8.360 nan 0.000 0.449 85 Y N 0.910 121.223 120.300 0.021 0.000 2.242 85 Y HA -0.127 4.424 4.550 0.002 0.000 0.291 85 Y C 2.445 178.361 175.900 0.026 0.000 1.137 85 Y CA 1.007 59.128 58.100 0.036 0.000 1.181 85 Y CB -0.558 37.927 38.460 0.042 0.000 0.989 85 Y HN 0.040 nan 8.280 nan 0.000 0.527 86 A N 0.216 123.123 122.820 0.145 0.000 1.902 86 A HA -0.240 4.081 4.320 0.002 0.000 0.217 86 A C 2.228 179.896 177.584 0.141 0.000 1.181 86 A CA 1.896 54.005 52.037 0.120 0.000 0.623 86 A CB -0.649 18.396 19.000 0.075 0.000 0.818 86 A HN 0.429 nan 8.150 nan 0.000 0.443 87 K N -0.259 120.184 120.400 0.072 0.000 2.103 87 K HA -0.208 4.113 4.320 0.002 0.000 0.207 87 K C 1.550 178.171 176.600 0.037 0.000 1.048 87 K CA 1.672 57.981 56.287 0.036 0.000 0.930 87 K CB -0.231 32.267 32.500 -0.004 0.000 0.716 87 K HN 0.398 nan 8.250 nan 0.000 0.444 88 N N 0.891 119.616 118.700 0.042 0.000 2.272 88 N HA -0.131 4.610 4.740 0.002 0.000 0.185 88 N C 0.950 176.508 175.510 0.081 0.000 1.014 88 N CA 1.042 54.122 53.050 0.051 0.000 0.870 88 N CB 0.046 38.577 38.487 0.073 0.000 0.975 88 N HN 0.194 nan 8.380 nan 0.000 0.433 89 K N -0.710 119.769 120.400 0.131 0.000 2.374 89 K HA 0.221 4.542 4.320 0.002 0.000 0.196 89 K C 0.802 177.476 176.600 0.124 0.000 1.023 89 K CA 0.340 56.731 56.287 0.173 0.000 1.103 89 K CB 0.538 33.196 32.500 0.264 0.000 0.848 89 K HN 0.245 nan 8.250 nan 0.000 0.528 90 G N 1.034 109.850 108.800 0.027 0.000 2.134 90 G HA2 -0.245 3.716 3.960 0.002 0.000 0.209 90 G HA3 -0.245 3.716 3.960 0.002 0.000 0.209 90 G C -0.493 174.201 174.900 -0.342 0.000 0.993 90 G CA -0.318 44.681 45.100 -0.167 0.000 0.669 90 G HN 0.229 nan 8.290 nan 0.000 0.519 91 Y N 0.930 121.207 120.300 -0.038 0.000 2.468 91 Y HA 0.654 5.205 4.550 0.002 0.000 0.342 91 Y C 1.060 176.914 175.900 -0.077 0.000 1.021 91 Y CA -0.031 58.032 58.100 -0.061 0.000 1.079 91 Y CB 1.940 40.365 38.460 -0.059 0.000 1.226 91 Y HN 0.271 nan 8.280 nan 0.000 0.460 92 T N 0.325 114.893 114.554 0.023 0.000 2.936 92 T HA 0.775 5.126 4.350 0.002 0.000 0.282 92 T C -0.732 173.906 174.700 -0.104 0.000 1.003 92 T CA -0.922 61.145 62.100 -0.055 0.000 1.005 92 T CB 1.133 69.930 68.868 -0.120 0.000 1.097 92 T HN 0.481 nan 8.240 nan 0.000 0.532 93 L N 0.933 122.089 121.223 -0.111 0.000 2.362 93 L HA 0.585 4.926 4.340 0.002 0.000 0.271 93 L C -1.097 175.734 176.870 -0.066 0.000 1.002 93 L CA -1.088 53.692 54.840 -0.100 0.000 0.818 93 L CB 1.774 43.824 42.059 -0.015 0.000 1.298 93 L HN 0.568 nan 8.230 nan 0.000 0.420 94 F N 2.789 122.732 119.950 -0.011 0.000 2.420 94 F HA 0.493 5.021 4.527 0.002 0.000 0.342 94 F C 0.146 175.908 175.800 -0.063 0.000 1.113 94 F CA -0.892 57.084 58.000 -0.039 0.000 1.059 94 F CB 1.322 40.293 39.000 -0.050 0.000 1.128 94 F HN 0.110 nan 8.300 nan 0.000 0.475 95 L N 3.354 124.647 121.223 0.116 0.000 2.307 95 L HA 0.518 4.860 4.340 0.002 0.000 0.282 95 L C -0.789 176.002 176.870 -0.130 0.000 1.051 95 L CA -0.469 54.366 54.840 -0.008 0.000 0.804 95 L CB 1.259 43.309 42.059 -0.014 0.000 1.197 95 L HN 0.535 nan 8.230 nan 0.000 0.431 96 C N 1.960 121.121 119.300 -0.231 0.000 2.364 96 C HA 0.275 4.736 4.460 0.002 0.000 0.324 96 C C 0.279 174.994 174.990 -0.458 0.000 1.234 96 C CA -1.011 57.666 59.018 -0.568 0.000 1.417 96 C CB 0.952 28.268 27.740 -0.707 0.000 2.101 96 C HN 0.694 nan 8.230 nan 0.000 0.466 97 N N 1.710 120.146 118.700 -0.441 0.000 2.402 97 N HA 0.098 4.839 4.740 0.002 0.000 0.252 97 N C 1.174 176.624 175.510 -0.099 0.000 1.118 97 N CA 0.135 53.066 53.050 -0.199 0.000 0.945 97 N CB 1.063 39.490 38.487 -0.099 0.000 1.147 97 N HN 0.846 nan 8.380 nan 0.000 0.495 98 T N -0.970 113.550 114.554 -0.057 0.000 3.065 98 T HA 0.047 4.398 4.350 0.002 0.000 0.252 98 T C 0.191 174.926 174.700 0.058 0.000 1.099 98 T CA -0.109 62.023 62.100 0.052 0.000 1.063 98 T CB -0.039 68.862 68.868 0.056 0.000 0.948 98 T HN 0.451 nan 8.240 nan 0.000 0.506 99 D N 2.415 122.830 120.400 0.024 0.000 2.737 99 D HA -0.145 4.497 4.640 0.002 0.000 0.233 99 D C -0.426 175.930 176.300 0.093 0.000 1.155 99 D CA 1.217 55.250 54.000 0.055 0.000 0.667 99 D CB -1.523 39.315 40.800 0.064 0.000 1.060 99 D HN 0.576 nan 8.370 nan 0.000 0.427 100 D N -0.213 120.238 120.400 0.086 0.000 2.701 100 D HA -0.234 4.407 4.640 0.002 0.000 0.235 100 D C -0.138 176.242 176.300 0.133 0.000 1.155 100 D CA 1.485 55.574 54.000 0.149 0.000 0.649 100 D CB -0.970 40.000 40.800 0.283 0.000 1.050 100 D HN 0.591 nan 8.370 nan 0.000 0.425 101 D N -0.334 120.128 120.400 0.103 0.000 2.492 101 D HA 0.216 4.857 4.640 0.002 0.000 0.248 101 D C 1.025 177.374 176.300 0.083 0.000 1.101 101 D CA -0.729 53.323 54.000 0.087 0.000 0.840 101 D CB 1.261 42.108 40.800 0.078 0.000 1.209 101 D HN -0.108 nan 8.370 nan 0.000 0.524 102 K N 2.603 123.045 120.400 0.071 0.000 2.063 102 K HA -0.216 4.105 4.320 0.002 0.000 0.208 102 K C 1.338 177.971 176.600 0.055 0.000 1.048 102 K CA 1.318 57.647 56.287 0.069 0.000 0.928 102 K CB 0.213 32.746 32.500 0.055 0.000 0.713 102 K HN 0.391 nan 8.250 nan 0.000 0.442 103 E N 0.959 121.183 120.200 0.040 0.000 2.106 103 E HA -0.126 4.225 4.350 0.002 0.000 0.192 103 E C 1.566 178.177 176.600 0.018 0.000 0.984 103 E CA 1.522 57.933 56.400 0.019 0.000 0.806 103 E CB 0.160 29.864 29.700 0.008 0.000 0.750 103 E HN 0.255 nan 8.360 nan 0.000 0.458 104 K N 0.118 120.549 120.400 0.052 0.000 2.057 104 K HA -0.159 4.162 4.320 0.002 0.000 0.206 104 K C 2.217 178.907 176.600 0.150 0.000 1.050 104 K CA 1.357 57.698 56.287 0.089 0.000 0.935 104 K CB -0.114 32.476 32.500 0.150 0.000 0.715 104 K HN 0.211 nan 8.250 nan 0.000 0.439 105 E N 1.599 121.881 120.200 0.137 0.000 2.077 105 E HA -0.249 4.102 4.350 0.002 0.000 0.193 105 E C 2.053 178.704 176.600 0.085 0.000 0.989 105 E CA 1.348 57.839 56.400 0.152 0.000 0.800 105 E CB 0.111 29.897 29.700 0.144 0.000 0.746 105 E HN 0.136 nan 8.360 nan 0.000 0.452 106 K N -0.285 120.133 120.400 0.030 0.000 2.063 106 K HA -0.141 4.180 4.320 0.002 0.000 0.208 106 K C 2.072 178.637 176.600 -0.059 0.000 1.048 106 K CA 1.891 58.160 56.287 -0.031 0.000 0.928 106 K CB -0.122 32.362 32.500 -0.027 0.000 0.713 106 K HN 0.089 nan 8.250 nan 0.000 0.442 107 T N 0.135 114.638 114.554 -0.085 0.000 2.708 107 T HA -0.153 4.198 4.350 0.002 0.000 0.266 107 T C 1.506 176.058 174.700 -0.246 0.000 1.037 107 T CA 1.517 63.501 62.100 -0.193 0.000 1.146 107 T CB -0.374 68.317 68.868 -0.295 0.000 0.865 107 T HN 0.258 nan 8.240 nan 0.000 0.435 108 Y N 1.013 121.307 120.300 -0.010 0.000 2.293 108 Y HA 0.110 4.661 4.550 0.002 0.000 0.291 108 Y C 2.157 178.055 175.900 -0.004 0.000 1.137 108 Y CA 0.232 58.330 58.100 -0.003 0.000 1.202 108 Y CB -0.583 37.879 38.460 0.004 0.000 0.990 108 Y HN 0.143 nan 8.280 nan 0.000 0.537 109 L N -0.277 120.994 121.223 0.080 0.000 2.012 109 L HA -0.257 4.084 4.340 0.002 0.000 0.210 109 L C 2.222 179.085 176.870 -0.013 0.000 1.073 109 L CA 1.663 56.495 54.840 -0.014 0.000 0.748 109 L CB -0.437 41.507 42.059 -0.191 0.000 0.891 109 L HN 0.264 nan 8.230 nan 0.000 0.431 110 E N -0.709 119.470 120.200 -0.034 0.000 2.077 110 E HA -0.188 4.163 4.350 0.002 0.000 0.193 110 E C 2.249 178.865 176.600 0.027 0.000 0.989 110 E CA 1.247 57.633 56.400 -0.024 0.000 0.800 110 E CB -0.074 29.596 29.700 -0.050 0.000 0.746 110 E HN 0.274 nan 8.360 nan 0.000 0.452 111 V N 1.466 121.404 119.914 0.039 0.000 2.358 111 V HA -0.234 3.887 4.120 0.002 0.000 0.246 111 V C 2.283 178.526 176.094 0.248 0.000 1.047 111 V CA 1.393 63.772 62.300 0.131 0.000 1.035 111 V CB -0.376 31.485 31.823 0.065 0.000 0.658 111 V HN 0.245 nan 8.190 nan 0.000 0.452 112 L N -0.618 120.720 121.223 0.192 0.000 2.083 112 L HA -0.227 4.114 4.340 0.002 0.000 0.209 112 L C 2.657 179.636 176.870 0.181 0.000 1.083 112 L CA 1.570 56.534 54.840 0.206 0.000 0.752 112 L CB -0.560 41.602 42.059 0.171 0.000 0.899 112 L HN 0.369 nan 8.230 nan 0.000 0.433 113 Q N -0.768 119.101 119.800 0.114 0.000 2.119 113 Q HA -0.155 4.186 4.340 0.002 0.000 0.201 113 Q C 2.423 178.466 176.000 0.072 0.000 0.972 113 Q CA 1.631 57.479 55.803 0.075 0.000 0.847 113 Q CB -0.059 28.697 28.738 0.030 0.000 0.903 113 Q HN 0.395 nan 8.270 nan 0.000 0.433 114 S N -0.088 115.655 115.700 0.072 0.000 2.402 114 S HA -0.124 4.347 4.470 0.002 0.000 0.229 114 S C 1.174 175.726 174.600 -0.079 0.000 1.021 114 S CA 1.028 59.222 58.200 -0.009 0.000 0.974 114 S CB -0.133 63.045 63.200 -0.036 0.000 0.800 114 S HN 0.435 nan 8.310 nan 0.000 0.484 115 H N 0.807 119.916 119.070 0.066 0.000 2.539 115 H HA 0.282 4.839 4.556 0.002 0.000 0.267 115 H C 0.266 175.654 175.328 0.100 0.000 0.982 115 H CA 0.118 56.224 56.048 0.097 0.000 1.146 115 H CB 0.249 30.100 29.762 0.149 0.000 1.382 115 H HN -0.022 nan 8.280 nan 0.000 0.577 116 R N -0.270 120.320 120.500 0.151 0.000 3.422 116 R HA -0.134 4.207 4.340 0.002 0.000 0.267 116 R C -0.113 176.262 176.300 0.126 0.000 1.074 116 R CA 0.691 56.856 56.100 0.107 0.000 0.718 116 R CB -3.100 27.244 30.300 0.073 0.000 1.157 116 R HN 0.325 nan 8.270 nan 0.000 0.440 117 V N -3.107 116.898 119.914 0.152 0.000 3.287 117 V HA 0.397 4.519 4.120 0.002 0.000 0.306 117 V C 1.777 177.922 176.094 0.086 0.000 1.103 117 V CA 0.559 62.931 62.300 0.119 0.000 1.159 117 V CB 1.122 33.019 31.823 0.123 0.000 1.036 117 V HN 0.295 nan 8.190 nan 0.000 0.487 118 A N 2.193 125.061 122.820 0.080 0.000 2.016 118 A HA 0.577 4.898 4.320 0.002 0.000 0.217 118 A C 1.270 178.862 177.584 0.013 0.000 1.162 118 A CA 1.079 53.164 52.037 0.080 0.000 0.662 118 A CB -0.697 18.418 19.000 0.192 0.000 0.812 118 A HN 2.021 nan 8.150 nan 0.000 0.450 119 G N -1.818 106.974 108.800 -0.014 0.000 2.523 119 G HA2 0.514 4.475 3.960 0.002 0.000 0.291 119 G HA3 0.514 4.475 3.960 0.002 0.000 0.291 119 G C -1.533 173.362 174.900 -0.008 0.000 1.450 119 G CA -0.608 44.472 45.100 -0.032 0.000 0.790 119 G HN 0.142 nan 8.290 nan 0.000 0.496 120 I N 0.248 120.828 120.570 0.016 0.000 2.582 120 I HA 0.448 4.619 4.170 0.002 0.000 0.292 120 I C -0.704 175.434 176.117 0.035 0.000 1.066 120 I CA -0.793 60.538 61.300 0.052 0.000 1.053 120 I CB 2.492 40.565 38.000 0.120 0.000 1.241 120 I HN 0.248 nan 8.210 nan 0.000 0.421 121 I N 5.229 125.816 120.570 0.027 0.000 2.330 121 I HA 0.479 4.650 4.170 0.002 0.000 0.289 121 I C 0.148 176.300 176.117 0.057 0.000 1.001 121 I CA -0.360 60.952 61.300 0.021 0.000 1.193 121 I CB 1.604 39.599 38.000 -0.008 0.000 1.345 121 I HN 0.589 nan 8.210 nan 0.000 0.461 122 A N 5.045 127.903 122.820 0.064 0.000 2.273 122 A HA 0.634 4.955 4.320 0.002 0.000 0.320 122 A C -0.200 177.436 177.584 0.087 0.000 1.358 122 A CA -0.380 51.706 52.037 0.082 0.000 0.910 122 A CB 0.373 19.402 19.000 0.049 0.000 1.159 122 A HN 0.616 nan 8.150 nan 0.000 0.526 123 S N 1.657 117.421 115.700 0.107 0.000 2.457 123 S HA 0.513 4.984 4.470 0.002 0.000 0.289 123 S C 0.612 175.262 174.600 0.084 0.000 1.163 123 S CA -0.631 57.688 58.200 0.197 0.000 1.078 123 S CB 0.724 64.051 63.200 0.211 0.000 0.987 123 S HN 0.828 nan 8.310 nan 0.000 0.482 124 R N 1.376 121.915 120.500 0.064 0.000 3.422 124 R HA -0.160 4.181 4.340 0.002 0.000 0.267 124 R C -0.060 176.252 176.300 0.021 0.000 1.074 124 R CA 0.565 56.651 56.100 -0.023 0.000 0.718 124 R CB -1.776 28.446 30.300 -0.129 0.000 1.157 124 R HN 0.652 nan 8.270 nan 0.000 0.440 125 S N -0.236 115.477 115.700 0.023 0.000 2.560 125 S HA 0.050 4.521 4.470 0.002 0.000 0.284 125 S C 0.951 175.597 174.600 0.076 0.000 1.327 125 S CA 0.037 58.270 58.200 0.056 0.000 1.055 125 S CB 1.029 64.228 63.200 -0.003 0.000 0.868 125 S HN 0.489 nan 8.310 nan 0.000 0.506 126 Q N 1.838 121.703 119.800 0.109 0.000 2.194 126 Q HA 0.209 4.550 4.340 0.002 0.000 0.214 126 Q C -0.138 175.927 176.000 0.109 0.000 0.838 126 Q CA -0.291 55.571 55.803 0.099 0.000 0.972 126 Q CB 0.473 29.268 28.738 0.095 0.000 1.131 126 Q HN 0.668 nan 8.270 nan 0.000 0.498 127 C N -0.095 119.303 119.300 0.163 0.000 2.352 127 C HA 0.381 4.842 4.460 0.002 0.000 0.387 127 C C 1.342 176.441 174.990 0.182 0.000 1.294 127 C CA -0.387 58.753 59.018 0.204 0.000 2.137 127 C CB 1.475 29.422 27.740 0.345 0.000 2.146 127 C HN 0.584 nan 8.230 nan 0.000 0.559 128 E N -0.339 119.980 120.200 0.198 0.000 3.678 128 E HA 0.026 4.377 4.350 0.002 0.000 0.251 128 E C 0.554 177.265 176.600 0.185 0.000 1.255 128 E CA -0.058 56.433 56.400 0.151 0.000 1.648 128 E CB -0.430 29.320 29.700 0.085 0.000 2.201 128 E HN 0.637 nan 8.360 nan 0.000 0.751 129 D N 1.424 121.896 120.400 0.120 0.000 2.264 129 D HA -0.106 4.535 4.640 0.002 0.000 0.208 129 D C 1.356 177.710 176.300 0.089 0.000 0.966 129 D CA 0.704 54.761 54.000 0.095 0.000 0.864 129 D CB 0.118 40.952 40.800 0.056 0.000 0.933 129 D HN 0.169 nan 8.370 nan 0.000 0.499 130 E N -0.200 120.050 120.200 0.083 0.000 2.265 130 E HA -0.165 4.186 4.350 0.002 0.000 0.196 130 E C 1.178 177.727 176.600 -0.084 0.000 0.996 130 E CA 0.765 57.153 56.400 -0.021 0.000 0.832 130 E CB -0.132 29.519 29.700 -0.081 0.000 0.756 130 E HN 0.556 nan 8.360 nan 0.000 0.491 131 Y N 0.314 120.630 120.300 0.027 0.000 2.523 131 Y HA 0.170 4.721 4.550 0.002 0.000 0.279 131 Y C 1.116 177.030 175.900 0.024 0.000 1.139 131 Y CA 0.121 58.237 58.100 0.028 0.000 1.296 131 Y CB 0.137 38.615 38.460 0.030 0.000 1.045 131 Y HN -0.154 nan 8.280 nan 0.000 0.538 132 A N 0.868 123.775 122.820 0.144 0.000 2.524 132 A HA 0.049 4.370 4.320 0.002 0.000 0.250 132 A C 0.720 178.340 177.584 0.061 0.000 1.078 132 A CA 0.163 52.255 52.037 0.093 0.000 0.761 132 A CB -0.717 18.323 19.000 0.068 0.000 1.012 132 A HN 0.659 nan 8.150 nan 0.000 0.500 133 N N 0.266 119.000 118.700 0.057 0.000 2.699 133 N HA -0.204 4.537 4.740 0.002 0.000 0.256 133 N C 0.528 176.057 175.510 0.032 0.000 0.993 133 N CA 0.971 54.046 53.050 0.041 0.000 0.759 133 N CB -1.013 37.492 38.487 0.029 0.000 0.906 133 N HN 0.802 nan 8.380 nan 0.000 0.541 134 I N -2.272 118.323 120.570 0.041 0.000 3.684 134 I HA 0.079 4.250 4.170 0.002 0.000 0.304 134 I C 0.601 176.737 176.117 0.031 0.000 1.278 134 I CA 0.466 61.779 61.300 0.023 0.000 1.272 134 I CB -0.146 37.857 38.000 0.005 0.000 1.029 134 I HN 0.264 nan 8.210 nan 0.000 0.458 135 D N 2.118 122.541 120.400 0.039 0.000 2.692 135 D HA -0.269 4.372 4.640 0.002 0.000 0.233 135 D C -0.514 175.809 176.300 0.039 0.000 1.172 135 D CA 0.971 54.992 54.000 0.035 0.000 0.636 135 D CB -1.912 38.904 40.800 0.027 0.000 1.028 135 D HN 0.630 nan 8.370 nan 0.000 0.419 136 I N -1.208 119.391 120.570 0.048 0.000 2.607 136 I HA 0.336 4.507 4.170 0.002 0.000 0.290 136 I C -2.234 173.915 176.117 0.053 0.000 1.129 136 I CA -2.469 58.860 61.300 0.049 0.000 1.042 136 I CB 2.408 40.442 38.000 0.056 0.000 1.242 136 I HN -0.271 nan 8.210 nan 0.000 0.421 137 P HA 0.120 nan 4.420 nan 0.000 0.265 137 P C -1.064 176.252 177.300 0.027 0.000 1.193 137 P CA 0.006 63.116 63.100 0.017 0.000 0.765 137 P CB 0.581 32.273 31.700 -0.014 0.000 0.823 138 V N 4.120 124.053 119.914 0.031 0.000 2.709 138 V HA 0.501 4.622 4.120 0.002 0.000 0.308 138 V C 0.154 176.237 176.094 -0.018 0.000 1.062 138 V CA -0.724 61.599 62.300 0.037 0.000 0.901 138 V CB 2.306 34.190 31.823 0.101 0.000 1.003 138 V HN 0.425 nan 8.190 nan 0.000 0.425 139 V N 1.282 121.175 119.914 -0.035 0.000 2.960 139 V HA 1.067 5.189 4.120 0.002 0.000 0.315 139 V C -0.135 175.934 176.094 -0.042 0.000 1.087 139 V CA -0.800 61.467 62.300 -0.056 0.000 0.982 139 V CB 1.870 33.645 31.823 -0.080 0.000 1.039 139 V HN 1.215 nan 8.190 nan 0.000 0.437 140 A N 2.782 125.573 122.820 -0.048 0.000 2.365 140 A HA 0.850 5.171 4.320 0.002 0.000 0.318 140 A C -1.208 176.408 177.584 0.054 0.000 1.091 140 A CA -0.490 51.525 52.037 -0.036 0.000 0.763 140 A CB 1.433 20.355 19.000 -0.131 0.000 1.248 140 A HN 1.294 nan 8.150 nan 0.000 0.442 141 F N 1.965 121.888 119.950 -0.046 0.000 2.404 141 F HA 0.467 4.995 4.527 0.002 0.000 0.354 141 F C 0.945 176.739 175.800 -0.010 0.000 1.122 141 F CA 0.034 58.036 58.000 0.002 0.000 1.080 141 F CB 0.258 39.309 39.000 0.084 0.000 1.131 141 F HN 1.033 nan 8.300 nan 0.000 0.471 142 E N 1.163 121.013 120.200 -0.583 0.000 4.182 142 E HA -0.336 4.015 4.350 0.002 0.000 0.183 142 E C -0.339 176.064 176.600 -0.328 0.000 1.205 142 E CA 1.672 57.742 56.400 -0.551 0.000 2.410 142 E CB -1.003 28.289 29.700 -0.679 0.000 1.780 142 E HN 0.526 nan 8.360 nan 0.000 0.434 143 N N 1.682 120.249 118.700 -0.222 0.000 2.499 143 N HA 0.235 4.976 4.740 0.002 0.000 0.281 143 N C -0.810 174.598 175.510 -0.170 0.000 1.098 143 N CA 0.215 53.196 53.050 -0.115 0.000 0.979 143 N CB 0.570 39.041 38.487 -0.026 0.000 1.121 143 N HN 0.192 nan 8.380 nan 0.000 0.466 144 H N 1.014 120.057 119.070 -0.046 0.000 2.652 144 H HA 0.207 4.764 4.556 0.002 0.000 0.349 144 H C 1.030 176.319 175.328 -0.065 0.000 1.099 144 H CA 0.148 56.167 56.048 -0.048 0.000 1.417 144 H CB 1.339 31.083 29.762 -0.029 0.000 1.457 144 H HN 0.514 nan 8.280 nan 0.000 0.568 145 I N 1.051 121.616 120.570 -0.009 0.000 3.393 145 I HA 0.143 4.314 4.170 0.002 0.000 0.250 145 I C -0.024 176.082 176.117 -0.018 0.000 1.122 145 I CA 0.368 61.615 61.300 -0.087 0.000 1.484 145 I CB 0.423 38.224 38.000 -0.332 0.000 1.468 145 I HN 0.238 nan 8.210 nan 0.000 0.461 146 L N 0.039 121.253 121.223 -0.014 0.000 2.359 146 L HA 0.318 4.659 4.340 0.002 0.000 0.256 146 L C -0.198 176.693 176.870 0.034 0.000 1.026 146 L CA -0.678 54.175 54.840 0.022 0.000 0.828 146 L CB 2.227 44.305 42.059 0.031 0.000 1.406 146 L HN -0.035 nan 8.230 nan 0.000 0.413 147 D N 0.298 120.718 120.400 0.034 0.000 2.350 147 D HA -0.100 4.541 4.640 0.002 0.000 0.216 147 D C 0.962 177.285 176.300 0.038 0.000 0.968 147 D CA 0.965 54.987 54.000 0.037 0.000 0.894 147 D CB -0.083 40.730 40.800 0.022 0.000 0.909 147 D HN 0.502 nan 8.370 nan 0.000 0.520 148 N N 0.237 118.956 118.700 0.033 0.000 2.251 148 N HA 0.055 4.796 4.740 0.002 0.000 0.217 148 N C -0.234 175.290 175.510 0.024 0.000 1.124 148 N CA -0.106 52.962 53.050 0.031 0.000 0.843 148 N CB 0.126 38.631 38.487 0.031 0.000 1.024 148 N HN 0.086 nan 8.380 nan 0.000 0.501 149 I N 1.078 121.658 120.570 0.016 0.000 2.436 149 I HA 0.355 4.526 4.170 0.002 0.000 0.289 149 I C -0.006 176.111 176.117 -0.000 0.000 1.010 149 I CA -1.003 60.292 61.300 -0.009 0.000 1.098 149 I CB 2.082 40.046 38.000 -0.060 0.000 1.266 149 I HN -0.139 nan 8.210 nan 0.000 0.434 150 I N 5.200 125.767 120.570 -0.005 0.000 2.648 150 I HA 0.068 4.239 4.170 0.002 0.000 0.284 150 I C 0.183 176.286 176.117 -0.023 0.000 1.153 150 I CA 0.609 61.918 61.300 0.014 0.000 1.426 150 I CB 0.579 38.564 38.000 -0.024 0.000 1.381 150 I HN 0.534 nan 8.210 nan 0.000 0.571 151 T N 7.097 121.644 114.554 -0.011 0.000 2.792 151 T HA 0.598 4.949 4.350 0.002 0.000 0.280 151 T C -0.324 174.376 174.700 -0.000 0.000 0.990 151 T CA -0.381 61.652 62.100 -0.112 0.000 0.960 151 T CB 1.116 69.731 68.868 -0.420 0.000 0.939 151 T HN 0.153 nan 8.240 nan 0.000 0.439 152 I N 2.421 123.011 120.570 0.034 0.000 2.441 152 I HA 0.690 4.861 4.170 0.002 0.000 0.295 152 I C 0.329 176.526 176.117 0.134 0.000 0.994 152 I CA -0.080 61.302 61.300 0.138 0.000 1.144 152 I CB 1.972 40.066 38.000 0.158 0.000 1.314 152 I HN 0.582 nan 8.210 nan 0.000 0.445 153 S N 2.617 118.398 115.700 0.135 0.000 2.625 153 S HA 0.654 5.125 4.470 0.002 0.000 0.271 153 S C -0.782 173.918 174.600 0.165 0.000 1.161 153 S CA -0.525 57.706 58.200 0.052 0.000 0.820 153 S CB 1.370 64.516 63.200 -0.090 0.000 1.137 153 S HN 0.518 nan 8.310 nan 0.000 0.470 154 S N 1.287 117.092 115.700 0.175 0.000 2.645 154 S HA 0.271 4.742 4.470 0.002 0.000 0.266 154 S C -0.557 174.143 174.600 0.168 0.000 1.258 154 S CA -0.386 57.937 58.200 0.205 0.000 0.990 154 S CB 0.603 63.965 63.200 0.270 0.000 0.967 154 S HN 0.723 nan 8.310 nan 0.000 0.556 155 D N 1.271 121.781 120.400 0.183 0.000 2.545 155 D HA 0.106 4.747 4.640 0.002 0.000 0.227 155 D C 0.680 177.124 176.300 0.239 0.000 1.150 155 D CA 0.022 54.131 54.000 0.182 0.000 1.046 155 D CB -0.676 40.217 40.800 0.154 0.000 1.098 155 D HN 0.287 nan 8.370 nan 0.000 0.502 156 N N 1.411 120.232 118.700 0.201 0.000 2.270 156 N HA -0.198 4.543 4.740 0.002 0.000 0.181 156 N C 1.391 177.010 175.510 0.182 0.000 1.016 156 N CA 0.547 53.695 53.050 0.163 0.000 0.870 156 N CB -0.132 38.351 38.487 -0.007 0.000 0.979 156 N HN 0.523 nan 8.380 nan 0.000 0.431 157 Y N 2.314 122.674 120.300 0.100 0.000 2.133 157 Y HA -0.076 4.475 4.550 0.002 0.000 0.287 157 Y C 1.986 177.950 175.900 0.108 0.000 1.134 157 Y CA 1.526 59.680 58.100 0.090 0.000 1.133 157 Y CB -0.316 38.176 38.460 0.055 0.000 0.987 157 Y HN -0.013 nan 8.280 nan 0.000 0.502 158 N N 0.228 119.041 118.700 0.188 0.000 2.244 158 N HA -0.113 4.629 4.740 0.002 0.000 0.183 158 N C 1.995 177.532 175.510 0.044 0.000 1.016 158 N CA 1.246 54.344 53.050 0.080 0.000 0.866 158 N CB -0.860 37.718 38.487 0.151 0.000 0.980 158 N HN 0.577 nan 8.380 nan 0.000 0.430 159 G N 0.317 109.219 108.800 0.171 0.000 2.422 159 G HA2 -0.175 3.786 3.960 0.002 0.000 0.218 159 G HA3 -0.175 3.786 3.960 0.002 0.000 0.218 159 G C 1.605 176.644 174.900 0.233 0.000 1.146 159 G CA 1.060 46.311 45.100 0.251 0.000 0.769 159 G HN 0.410 nan 8.290 nan 0.000 0.547 160 G N 0.649 109.565 108.800 0.193 0.000 2.418 160 G HA2 -0.214 3.747 3.960 0.002 0.000 0.217 160 G HA3 -0.214 3.747 3.960 0.002 0.000 0.217 160 G C 1.878 176.757 174.900 -0.036 0.000 1.158 160 G CA 1.174 46.326 45.100 0.086 0.000 0.771 160 G HN 0.442 nan 8.290 nan 0.000 0.545 161 R N 0.334 120.731 120.500 -0.170 0.000 2.081 161 R HA 0.100 4.441 4.340 0.002 0.000 0.235 161 R C 2.575 178.843 176.300 -0.052 0.000 1.131 161 R CA 1.508 57.515 56.100 -0.155 0.000 0.960 161 R CB -0.646 29.526 30.300 -0.213 0.000 0.856 161 R HN 0.408 nan 8.270 nan 0.000 0.436 162 M N -0.527 119.039 119.600 -0.055 0.000 2.159 162 M HA -0.110 4.371 4.480 0.002 0.000 0.263 162 M C 2.203 178.463 176.300 -0.066 0.000 1.063 162 M CA 1.936 57.206 55.300 -0.051 0.000 1.110 162 M CB -0.315 32.242 32.600 -0.073 0.000 1.374 162 M HN 0.323 nan 8.290 nan 0.000 0.411 163 A N -0.096 122.637 122.820 -0.145 0.000 1.898 163 A HA -0.188 4.133 4.320 0.002 0.000 0.216 163 A C 1.977 179.538 177.584 -0.038 0.000 1.181 163 A CA 1.323 53.224 52.037 -0.227 0.000 0.620 163 A CB -0.938 17.507 19.000 -0.924 0.000 0.819 163 A HN 0.526 nan 8.150 nan 0.000 0.442 164 F N 1.275 121.112 119.950 -0.189 0.000 2.102 164 F HA -0.177 4.351 4.527 0.002 0.000 0.298 164 F C 1.754 177.432 175.800 -0.204 0.000 1.105 164 F CA 2.118 59.836 58.000 -0.470 0.000 1.239 164 F CB -0.213 38.246 39.000 -0.902 0.000 0.991 164 F HN 0.221 nan 8.300 nan 0.000 0.474 165 D N -0.932 119.430 120.400 -0.064 0.000 2.149 165 D HA -0.232 4.409 4.640 0.002 0.000 0.198 165 D C 2.026 178.274 176.300 -0.087 0.000 0.990 165 D CA 1.801 55.764 54.000 -0.061 0.000 0.839 165 D CB -0.582 40.235 40.800 0.029 0.000 0.948 165 D HN 0.476 nan 8.370 nan 0.000 0.460 166 H N 0.359 119.339 119.070 -0.151 0.000 2.326 166 H HA 0.047 4.604 4.556 0.002 0.000 0.301 166 H C 2.174 177.416 175.328 -0.144 0.000 1.081 166 H CA 1.138 57.115 56.048 -0.119 0.000 1.334 166 H CB -0.365 29.338 29.762 -0.099 0.000 1.385 166 H HN 0.035 nan 8.280 nan 0.000 0.504 167 L N -0.861 120.223 121.223 -0.230 0.000 2.042 167 L HA -0.221 4.120 4.340 0.002 0.000 0.210 167 L C 2.200 178.868 176.870 -0.336 0.000 1.076 167 L CA 1.676 56.347 54.840 -0.281 0.000 0.749 167 L CB -0.641 41.326 42.059 -0.155 0.000 0.893 167 L HN 0.342 nan 8.230 nan 0.000 0.432 168 Y N 0.752 120.694 120.300 -0.595 0.000 2.200 168 Y HA -0.276 4.275 4.550 0.002 0.000 0.290 168 Y C 2.710 178.434 175.900 -0.293 0.000 1.137 168 Y CA 1.895 59.689 58.100 -0.511 0.000 1.163 168 Y CB -0.015 38.016 38.460 -0.714 0.000 0.988 168 Y HN 0.201 nan 8.280 nan 0.000 0.518 169 E N 0.015 120.142 120.200 -0.121 0.000 2.153 169 E HA -0.179 4.173 4.350 0.002 0.000 0.194 169 E C 1.157 177.635 176.600 -0.203 0.000 0.988 169 E CA 0.946 57.278 56.400 -0.114 0.000 0.811 169 E CB 0.056 29.719 29.700 -0.061 0.000 0.746 169 E HN 0.234 nan 8.360 nan 0.000 0.466 170 K N -0.409 119.821 120.400 -0.284 0.000 2.546 170 K HA 0.072 4.393 4.320 0.002 0.000 0.198 170 K C 0.889 177.350 176.600 -0.230 0.000 1.028 170 K CA 0.710 56.839 56.287 -0.262 0.000 1.150 170 K CB 0.586 32.885 32.500 -0.334 0.000 0.876 170 K HN 0.334 nan 8.250 nan 0.000 0.508 171 G N 0.849 109.480 108.800 -0.282 0.000 2.176 171 G HA2 -0.266 3.695 3.960 0.002 0.000 0.253 171 G HA3 -0.266 3.695 3.960 0.002 0.000 0.253 171 G C 0.329 175.070 174.900 -0.265 0.000 0.979 171 G CA -0.067 44.866 45.100 -0.278 0.000 0.641 171 G HN 0.335 nan 8.290 nan 0.000 0.530 172 C N 0.966 120.110 119.300 -0.260 0.000 2.632 172 C HA 0.628 5.089 4.460 0.002 0.000 0.415 172 C C 1.625 176.513 174.990 -0.170 0.000 1.332 172 C CA -0.145 58.774 59.018 -0.165 0.000 1.874 172 C CB 0.824 28.496 27.740 -0.113 0.000 2.596 172 C HN 0.512 nan 8.230 nan 0.000 0.590 173 R N 1.004 121.464 120.500 -0.067 0.000 2.507 173 R HA 0.133 4.474 4.340 0.002 0.000 0.230 173 R C -0.143 176.207 176.300 0.083 0.000 0.897 173 R CA 0.095 56.194 56.100 -0.001 0.000 1.006 173 R CB 0.096 30.375 30.300 -0.034 0.000 1.341 173 R HN 0.624 nan 8.270 nan 0.000 0.604 174 K N 1.715 122.170 120.400 0.091 0.000 2.299 174 K HA 0.473 4.794 4.320 0.002 0.000 0.268 174 K C -0.528 176.258 176.600 0.310 0.000 1.075 174 K CA -0.006 56.380 56.287 0.166 0.000 0.936 174 K CB 1.187 33.737 32.500 0.083 0.000 1.228 174 K HN -0.078 nan 8.250 nan 0.000 0.454 175 I N 3.704 124.466 120.570 0.320 0.000 2.545 175 I HA 0.321 4.492 4.170 0.002 0.000 0.292 175 I C -1.142 175.018 176.117 0.071 0.000 1.040 175 I CA -1.273 60.175 61.300 0.248 0.000 1.068 175 I CB 1.804 39.972 38.000 0.280 0.000 1.251 175 I HN 0.326 nan 8.210 nan 0.000 0.424 176 L N 6.052 127.147 121.223 -0.212 0.000 2.346 176 L HA 0.543 4.884 4.340 0.002 0.000 0.276 176 L C -0.989 175.792 176.870 -0.149 0.000 1.006 176 L CA -0.216 54.339 54.840 -0.475 0.000 0.817 176 L CB 1.365 42.800 42.059 -1.040 0.000 1.272 176 L HN 0.529 nan 8.230 nan 0.000 0.421 177 H N 4.915 123.814 119.070 -0.285 0.000 2.587 177 H HA 0.492 5.049 4.556 0.002 0.000 0.325 177 H C -1.063 174.178 175.328 -0.146 0.000 1.012 177 H CA -0.763 55.138 56.048 -0.245 0.000 1.213 177 H CB 0.787 30.461 29.762 -0.146 0.000 1.431 177 H HN 0.624 nan 8.280 nan 0.000 0.492 178 I N 6.865 127.196 120.570 -0.397 0.000 2.308 178 I HA 0.111 4.282 4.170 0.002 0.000 0.293 178 I C 0.363 176.034 176.117 -0.743 0.000 1.078 178 I CA -0.370 60.618 61.300 -0.521 0.000 1.292 178 I CB 0.120 37.801 38.000 -0.531 0.000 1.423 178 I HN 0.542 nan 8.210 nan 0.000 0.493 179 K N 5.403 125.333 120.400 -0.783 0.000 2.095 179 K HA 0.706 5.027 4.320 0.002 0.000 0.252 179 K C 0.261 176.425 176.600 -0.727 0.000 0.977 179 K CA -0.731 55.083 56.287 -0.788 0.000 0.900 179 K CB 1.339 33.455 32.500 -0.641 0.000 1.060 179 K HN 0.466 nan 8.250 nan 0.000 0.449 180 G N 1.022 109.276 108.800 -0.909 0.000 2.547 180 G HA2 0.343 4.304 3.960 0.002 0.000 0.291 180 G HA3 0.343 4.304 3.960 0.002 0.000 0.291 180 G C -2.490 171.924 174.900 -0.811 0.000 1.211 180 G CA -1.738 42.525 45.100 -1.395 0.000 0.950 180 G HN 0.423 nan 8.290 nan 0.000 0.504 181 P HA 0.043 nan 4.420 nan 0.000 0.264 181 P C 0.679 177.577 177.300 -0.670 0.000 1.183 181 P CA 0.273 62.868 63.100 -0.843 0.000 0.763 181 P CB 0.718 31.581 31.700 -1.395 0.000 0.807 182 E N 1.696 121.620 120.200 -0.461 0.000 2.265 182 E HA -0.131 4.220 4.350 0.002 0.000 0.196 182 E C 1.436 177.898 176.600 -0.229 0.000 0.996 182 E CA 1.151 57.363 56.400 -0.313 0.000 0.832 182 E CB -0.118 29.431 29.700 -0.253 0.000 0.756 182 E HN 0.370 nan 8.360 nan 0.000 0.491 183 V N -1.391 118.353 119.914 -0.284 0.000 3.380 183 V HA -0.022 4.099 4.120 0.002 0.000 0.268 183 V C 0.484 176.647 176.094 0.114 0.000 1.168 183 V CA 0.493 62.730 62.300 -0.104 0.000 1.156 183 V CB -0.590 31.178 31.823 -0.091 0.000 0.785 183 V HN -0.055 nan 8.190 nan 0.000 0.487 184 F N 1.818 121.710 119.950 -0.095 0.000 2.375 184 F HA 0.505 5.033 4.527 0.002 0.000 0.362 184 F C 1.461 177.215 175.800 -0.077 0.000 1.129 184 F CA -1.734 56.219 58.000 -0.078 0.000 1.154 184 F CB 0.222 39.166 39.000 -0.093 0.000 1.205 184 F HN 0.180 nan 8.300 nan 0.000 0.513 185 E N 2.072 122.347 120.200 0.125 0.000 2.130 185 E HA -0.239 4.112 4.350 0.002 0.000 0.196 185 E C 2.097 178.724 176.600 0.046 0.000 0.998 185 E CA 1.502 57.945 56.400 0.071 0.000 0.806 185 E CB 0.138 29.885 29.700 0.077 0.000 0.738 185 E HN 0.716 nan 8.360 nan 0.000 0.459 186 A N 1.203 124.024 122.820 0.000 0.000 1.902 186 A HA -0.189 4.132 4.320 0.002 0.000 0.217 186 A C 2.472 180.030 177.584 -0.043 0.000 1.181 186 A CA 2.116 54.116 52.037 -0.060 0.000 0.623 186 A CB -0.961 17.940 19.000 -0.165 0.000 0.818 186 A HN 0.407 nan 8.150 nan 0.000 0.443 187 T N -2.721 111.842 114.554 0.015 0.000 2.951 187 T HA -0.054 4.297 4.350 0.002 0.000 0.268 187 T C 1.525 176.254 174.700 0.048 0.000 1.073 187 T CA 1.196 63.297 62.100 0.002 0.000 1.134 187 T CB -0.216 68.635 68.868 -0.027 0.000 0.884 187 T HN 0.404 nan 8.240 nan 0.000 0.479 188 E N 1.460 121.687 120.200 0.045 0.000 2.110 188 E HA 0.010 4.361 4.350 0.002 0.000 0.193 188 E C 2.228 178.953 176.600 0.209 0.000 0.988 188 E CA 0.805 57.265 56.400 0.101 0.000 0.804 188 E CB -0.388 29.343 29.700 0.051 0.000 0.745 188 E HN 0.529 nan 8.360 nan 0.000 0.458 189 L N 0.236 121.550 121.223 0.153 0.000 2.109 189 L HA -0.119 4.222 4.340 0.002 0.000 0.207 189 L C 2.624 179.603 176.870 0.182 0.000 1.086 189 L CA 0.892 55.855 54.840 0.204 0.000 0.760 189 L CB -0.213 41.955 42.059 0.182 0.000 0.910 189 L HN 0.018 nan 8.230 nan 0.000 0.437 190 R N -0.957 119.617 120.500 0.123 0.000 2.081 190 R HA -0.234 4.107 4.340 0.002 0.000 0.235 190 R C 2.316 178.776 176.300 0.267 0.000 1.131 190 R CA 1.926 58.119 56.100 0.156 0.000 0.960 190 R CB -0.643 29.709 30.300 0.085 0.000 0.856 190 R HN 0.306 nan 8.270 nan 0.000 0.436 191 Y N 2.115 122.529 120.300 0.190 0.000 2.128 191 Y HA -0.283 4.268 4.550 0.002 0.000 0.284 191 Y C 2.251 178.270 175.900 0.198 0.000 1.154 191 Y CA 1.818 60.069 58.100 0.251 0.000 1.149 191 Y CB -0.137 38.409 38.460 0.144 0.000 0.976 191 Y HN -0.193 nan 8.280 nan 0.000 0.505 192 K N 0.523 120.897 120.400 -0.043 0.000 2.097 192 K HA -0.002 4.319 4.320 0.002 0.000 0.205 192 K C 2.314 178.854 176.600 -0.099 0.000 1.050 192 K CA 1.724 57.933 56.287 -0.131 0.000 0.938 192 K CB -1.124 31.474 32.500 0.164 0.000 0.718 192 K HN 0.433 nan 8.250 nan 0.000 0.442 193 G N -0.441 108.206 108.800 -0.255 0.000 2.402 193 G HA2 -0.229 3.732 3.960 0.002 0.000 0.216 193 G HA3 -0.229 3.732 3.960 0.002 0.000 0.216 193 G C 1.510 176.220 174.900 -0.316 0.000 1.162 193 G CA 0.626 45.267 45.100 -0.765 0.000 0.777 193 G HN 0.355 nan 8.290 nan 0.000 0.539 194 F N 0.712 120.514 119.950 -0.247 0.000 2.102 194 F HA -0.006 4.523 4.527 0.002 0.000 0.298 194 F C 2.342 178.003 175.800 -0.232 0.000 1.105 194 F CA 1.334 59.247 58.000 -0.144 0.000 1.239 194 F CB -0.205 38.800 39.000 0.009 0.000 0.991 194 F HN 0.121 nan 8.300 nan 0.000 0.474 195 L N 0.447 121.652 121.223 -0.030 0.000 2.046 195 L HA -0.191 4.150 4.340 0.002 0.000 0.208 195 L C 1.840 178.542 176.870 -0.280 0.000 1.077 195 L CA 1.985 56.752 54.840 -0.121 0.000 0.747 195 L CB -1.091 40.843 42.059 -0.209 0.000 0.896 195 L HN 0.023 nan 8.230 nan 0.000 0.432 196 D N -0.336 119.915 120.400 -0.248 0.000 2.178 196 D HA -0.115 4.526 4.640 0.002 0.000 0.201 196 D C 2.137 178.218 176.300 -0.365 0.000 0.980 196 D CA 1.303 55.178 54.000 -0.209 0.000 0.842 196 D CB -0.479 40.294 40.800 -0.044 0.000 0.948 196 D HN 0.517 nan 8.370 nan 0.000 0.472 197 G N 0.809 109.269 108.800 -0.567 0.000 2.421 197 G HA2 -0.180 3.781 3.960 0.002 0.000 0.216 197 G HA3 -0.180 3.781 3.960 0.002 0.000 0.216 197 G C 1.734 175.778 174.900 -1.426 0.000 1.171 197 G CA 1.180 45.761 45.100 -0.866 0.000 0.775 197 G HN 0.388 nan 8.290 nan 0.000 0.543 198 A N 0.747 122.545 122.820 -1.704 0.000 1.902 198 A HA -0.037 4.284 4.320 0.002 0.000 0.217 198 A C 2.478 179.760 177.584 -0.503 0.000 1.181 198 A CA 1.553 52.889 52.037 -1.168 0.000 0.623 198 A CB -0.337 18.296 19.000 -0.611 0.000 0.818 198 A HN 0.247 nan 8.150 nan 0.000 0.443 199 R N -0.479 119.796 120.500 -0.376 0.000 2.096 199 R HA -0.069 4.272 4.340 0.002 0.000 0.235 199 R C 2.356 178.543 176.300 -0.188 0.000 1.127 199 R CA 1.273 57.253 56.100 -0.200 0.000 0.968 199 R CB -0.911 29.302 30.300 -0.146 0.000 0.861 199 R HN 0.535 nan 8.270 nan 0.000 0.440 200 A N 1.253 123.923 122.820 -0.250 0.000 2.019 200 A HA -0.108 4.213 4.320 0.002 0.000 0.219 200 A C 1.607 179.085 177.584 -0.176 0.000 1.164 200 A CA 1.248 53.172 52.037 -0.189 0.000 0.644 200 A CB -0.019 18.864 19.000 -0.195 0.000 0.805 200 A HN 0.032 nan 8.150 nan 0.000 0.449 201 K N -0.040 120.223 120.400 -0.229 0.000 2.372 201 K HA 0.089 4.410 4.320 0.002 0.000 0.200 201 K C -0.529 176.045 176.600 -0.044 0.000 1.022 201 K CA 0.094 56.278 56.287 -0.172 0.000 1.125 201 K CB 0.082 32.365 32.500 -0.361 0.000 0.855 201 K HN 0.389 nan 8.250 nan 0.000 0.524 202 D N 0.908 121.274 120.400 -0.057 0.000 2.708 202 D HA -0.217 4.424 4.640 0.002 0.000 0.236 202 D C -0.672 175.646 176.300 0.030 0.000 1.146 202 D CA 0.596 54.589 54.000 -0.011 0.000 0.662 202 D CB -1.016 39.788 40.800 0.007 0.000 1.059 202 D HN 0.114 nan 8.370 nan 0.000 0.428 203 L N 0.972 122.213 121.223 0.028 0.000 2.322 203 L HA 0.273 4.614 4.340 0.002 0.000 0.281 203 L C 0.186 177.096 176.870 0.067 0.000 1.014 203 L CA -0.401 54.495 54.840 0.094 0.000 0.815 203 L CB 1.414 43.600 42.059 0.211 0.000 1.247 203 L HN -0.162 nan 8.230 nan 0.000 0.421 204 E N 5.194 125.445 120.200 0.084 0.000 2.289 204 E HA 0.301 4.652 4.350 0.002 0.000 0.278 204 E C -0.624 176.034 176.600 0.097 0.000 1.032 204 E CA -0.258 56.194 56.400 0.086 0.000 0.854 204 E CB 1.583 31.334 29.700 0.085 0.000 1.046 204 E HN 0.325 nan 8.360 nan 0.000 0.409 205 I N 2.237 122.846 120.570 0.065 0.000 2.603 205 I HA 0.273 4.444 4.170 0.002 0.000 0.300 205 I C 0.183 176.191 176.117 -0.182 0.000 1.017 205 I CA -0.787 60.492 61.300 -0.035 0.000 1.098 205 I CB 1.702 39.621 38.000 -0.135 0.000 1.279 205 I HN 0.275 nan 8.210 nan 0.000 0.437 206 D N 3.801 124.070 120.400 -0.219 0.000 2.217 206 D HA 0.592 5.233 4.640 0.002 0.000 0.248 206 D C -0.984 174.997 176.300 -0.531 0.000 1.008 206 D CA 0.097 53.984 54.000 -0.189 0.000 0.914 206 D CB 1.678 42.527 40.800 0.082 0.000 1.182 206 D HN 0.062 nan 8.370 nan 0.000 0.451 207 F N 0.324 120.336 119.950 0.102 0.000 2.563 207 F HA 0.545 5.073 4.527 0.002 0.000 0.316 207 F C 0.051 175.836 175.800 -0.026 0.000 1.076 207 F CA -0.834 57.184 58.000 0.029 0.000 0.921 207 F CB 1.588 40.627 39.000 0.065 0.000 1.209 207 F HN 0.002 nan 8.300 nan 0.000 0.462 208 I N 1.551 122.168 120.570 0.079 0.000 2.498 208 I HA 0.298 4.469 4.170 0.002 0.000 0.290 208 I C -0.921 175.185 176.117 -0.019 0.000 1.032 208 I CA -0.607 60.725 61.300 0.054 0.000 1.073 208 I CB 2.278 40.319 38.000 0.067 0.000 1.251 208 I HN 0.597 nan 8.210 nan 0.000 0.426 209 E N 6.205 126.411 120.200 0.010 0.000 2.114 209 E HA 0.368 4.719 4.350 0.002 0.000 0.266 209 E C -1.301 175.356 176.600 0.096 0.000 0.896 209 E CA -0.673 55.678 56.400 -0.081 0.000 0.750 209 E CB 0.904 30.502 29.700 -0.171 0.000 1.121 209 E HN 0.233 nan 8.360 nan 0.000 0.413 210 F N 2.292 122.132 119.950 -0.184 0.000 2.418 210 F HA 0.112 4.640 4.527 0.002 0.000 0.341 210 F C 1.503 177.149 175.800 -0.258 0.000 1.120 210 F CA -0.482 57.451 58.000 -0.112 0.000 1.232 210 F CB 1.303 40.346 39.000 0.072 0.000 1.175 210 F HN 0.546 nan 8.300 nan 0.000 0.569 211 Q N 1.329 121.083 119.800 -0.077 0.000 2.356 211 Q HA 0.074 4.415 4.340 0.002 0.000 0.205 211 Q C -0.428 175.179 176.000 -0.655 0.000 0.901 211 Q CA 0.467 56.038 55.803 -0.388 0.000 0.938 211 Q CB 0.107 28.591 28.738 -0.423 0.000 1.081 211 Q HN 0.674 nan 8.270 nan 0.000 0.517 212 H N -1.042 118.010 119.070 -0.029 0.000 2.895 212 H HA 0.262 4.819 4.556 0.002 0.000 0.373 212 H C -0.729 174.767 175.328 0.279 0.000 1.174 212 H CA -0.947 55.140 56.048 0.065 0.000 1.144 212 H CB 1.278 31.069 29.762 0.048 0.000 1.793 212 H HN -0.172 nan 8.280 nan 0.000 0.551 213 D N 0.202 120.941 120.400 0.566 0.000 2.372 213 D HA -0.028 4.613 4.640 0.002 0.000 0.243 213 D C -0.198 176.416 176.300 0.524 0.000 1.297 213 D CA -0.375 54.035 54.000 0.684 0.000 0.958 213 D CB 0.468 41.650 40.800 0.637 0.000 1.114 213 D HN 0.272 nan 8.370 nan 0.000 0.496 214 F N 0.963 121.121 119.950 0.347 0.000 2.623 214 F HA 0.058 4.586 4.527 0.001 0.000 0.383 214 F C 0.061 175.957 175.800 0.160 0.000 1.077 214 F CA 0.656 58.785 58.000 0.216 0.000 1.268 214 F CB 0.123 39.213 39.000 0.150 0.000 1.053 214 F HN 0.163 nan 8.300 nan 0.000 0.571 215 Q N 4.148 123.462 119.800 -0.810 0.000 2.423 215 Q HA 0.356 4.697 4.340 0.002 0.000 0.278 215 Q C 0.442 175.781 176.000 -1.103 0.000 1.097 215 Q CA -1.033 54.331 55.803 -0.732 0.000 0.809 215 Q CB 2.089 30.602 28.738 -0.376 0.000 1.391 215 Q HN 0.496 nan 8.270 nan 0.000 0.428 216 V N 1.671 121.177 119.914 -0.681 0.000 2.469 216 V HA -0.321 3.800 4.120 0.002 0.000 0.251 216 V C 2.088 178.029 176.094 -0.256 0.000 1.064 216 V CA 2.489 64.556 62.300 -0.388 0.000 1.066 216 V CB -0.767 30.989 31.823 -0.112 0.000 0.667 216 V HN 0.785 nan 8.190 nan 0.000 0.461 217 K N 0.011 120.260 120.400 -0.251 0.000 2.360 217 K HA -0.138 4.184 4.320 0.002 0.000 0.201 217 K C 1.986 178.488 176.600 -0.163 0.000 1.046 217 K CA 1.557 57.741 56.287 -0.172 0.000 0.945 217 K CB -0.377 32.023 32.500 -0.167 0.000 0.750 217 K HN 0.348 nan 8.250 nan 0.000 0.464 218 M N 1.098 120.564 119.600 -0.223 0.000 2.267 218 M HA -0.107 4.375 4.480 0.002 0.000 0.263 218 M C 1.749 178.029 176.300 -0.033 0.000 1.063 218 M CA 1.407 56.625 55.300 -0.137 0.000 1.090 218 M CB -0.277 32.261 32.600 -0.102 0.000 1.392 218 M HN 0.219 nan 8.290 nan 0.000 0.422 219 L N -0.740 120.482 121.223 -0.002 0.000 2.362 219 L HA -0.139 4.202 4.340 0.002 0.000 0.219 219 L C 1.322 178.205 176.870 0.021 0.000 1.134 219 L CA 0.869 55.743 54.840 0.057 0.000 0.807 219 L CB -0.381 41.732 42.059 0.091 0.000 0.927 219 L HN 0.315 nan 8.230 nan 0.000 0.447 220 E N -0.266 119.926 120.200 -0.013 0.000 2.548 220 E HA 0.144 4.495 4.350 0.002 0.000 0.206 220 E C -0.216 176.367 176.600 -0.029 0.000 1.005 220 E CA -0.054 56.337 56.400 -0.016 0.000 0.951 220 E CB 0.636 30.322 29.700 -0.023 0.000 1.035 220 E HN 0.487 nan 8.360 nan 0.000 0.470 221 E N 0.989 121.165 120.200 -0.040 0.000 2.191 221 E HA 0.276 4.627 4.350 0.002 0.000 0.274 221 E C -1.070 175.508 176.600 -0.035 0.000 0.948 221 E CA -0.588 55.779 56.400 -0.055 0.000 0.802 221 E CB 1.570 31.208 29.700 -0.104 0.000 1.137 221 E HN -0.087 nan 8.360 nan 0.000 0.397 222 D N 1.104 121.489 120.400 -0.025 0.000 2.217 222 D HA 0.369 5.010 4.640 0.002 0.000 0.248 222 D C -0.600 175.699 176.300 -0.001 0.000 1.008 222 D CA -0.452 53.548 54.000 0.000 0.000 0.914 222 D CB 1.231 42.037 40.800 0.010 0.000 1.182 222 D HN 0.240 nan 8.370 nan 0.000 0.451 223 I N 2.049 122.641 120.570 0.036 0.000 2.342 223 I HA 0.146 4.317 4.170 0.002 0.000 0.291 223 I C 0.422 176.575 176.117 0.059 0.000 1.010 223 I CA -0.657 60.680 61.300 0.062 0.000 1.308 223 I CB 0.866 38.940 38.000 0.124 0.000 1.400 223 I HN 0.281 nan 8.210 nan 0.000 0.488 224 N N 4.279 123.010 118.700 0.051 0.000 2.412 224 N HA -0.097 4.644 4.740 0.002 0.000 0.254 224 N C 0.704 176.252 175.510 0.064 0.000 1.232 224 N CA 1.350 54.429 53.050 0.048 0.000 0.880 224 N CB 0.404 38.917 38.487 0.043 0.000 1.076 224 N HN 0.754 nan 8.380 nan 0.000 0.458 225 S N 2.060 117.794 115.700 0.055 0.000 3.561 225 S HA -0.296 4.175 4.470 0.002 0.000 0.318 225 S C 1.000 175.646 174.600 0.078 0.000 1.181 225 S CA 1.183 59.420 58.200 0.062 0.000 0.916 225 S CB -2.216 61.025 63.200 0.069 0.000 0.966 225 S HN 0.707 nan 8.310 nan 0.000 0.550 226 M N 2.462 122.107 119.600 0.075 0.000 2.144 226 M HA -0.104 4.377 4.480 0.002 0.000 0.260 226 M C 1.944 178.291 176.300 0.078 0.000 1.067 226 M CA 2.681 58.032 55.300 0.086 0.000 1.095 226 M CB -0.544 32.100 32.600 0.074 0.000 1.365 226 M HN 0.708 nan 8.290 nan 0.000 0.406 227 K N -1.589 118.846 120.400 0.058 0.000 2.442 227 K HA -0.138 4.183 4.320 0.002 0.000 0.198 227 K C 0.528 177.154 176.600 0.043 0.000 1.044 227 K CA 1.617 57.932 56.287 0.047 0.000 0.948 227 K CB -0.410 32.110 32.500 0.034 0.000 0.762 227 K HN 0.326 nan 8.250 nan 0.000 0.472 228 D N 0.590 121.022 120.400 0.053 0.000 2.360 228 D HA 0.062 4.703 4.640 0.002 0.000 0.210 228 D C 1.557 177.892 176.300 0.058 0.000 1.047 228 D CA 0.153 54.171 54.000 0.030 0.000 0.854 228 D CB 0.225 41.038 40.800 0.022 0.000 0.936 228 D HN 0.159 nan 8.370 nan 0.000 0.514 229 I N 0.730 121.385 120.570 0.142 0.000 2.493 229 I HA -0.128 4.043 4.170 0.002 0.000 0.254 229 I C 2.385 178.643 176.117 0.235 0.000 1.160 229 I CA 0.569 62.033 61.300 0.274 0.000 1.445 229 I CB -0.827 37.300 38.000 0.211 0.000 1.086 229 I HN -0.060 nan 8.210 nan 0.000 0.433 230 V N 1.893 121.877 119.914 0.117 0.000 2.867 230 V HA -0.212 3.909 4.120 0.002 0.000 0.260 230 V C 1.991 178.115 176.094 0.050 0.000 1.099 230 V CA 1.587 63.938 62.300 0.085 0.000 1.122 230 V CB -0.592 31.262 31.823 0.051 0.000 0.708 230 V HN 0.400 nan 8.190 nan 0.000 0.490 231 N N -0.898 117.791 118.700 -0.018 0.000 2.459 231 N HA -0.043 4.698 4.740 0.002 0.000 0.181 231 N C 0.228 175.643 175.510 -0.158 0.000 1.046 231 N CA 0.481 53.462 53.050 -0.116 0.000 0.904 231 N CB -0.286 38.080 38.487 -0.201 0.000 0.964 231 N HN 0.548 nan 8.380 nan 0.000 0.444 232 Y N 1.347 121.661 120.300 0.025 0.000 2.379 232 Y HA -0.006 4.545 4.550 0.002 0.000 0.337 232 Y C 1.606 177.517 175.900 0.018 0.000 1.238 232 Y CA -0.129 57.988 58.100 0.028 0.000 1.405 232 Y CB 0.628 39.113 38.460 0.041 0.000 1.310 232 Y HN -0.069 nan 8.280 nan 0.000 0.569 233 D N 0.768 121.274 120.400 0.176 0.000 2.162 233 D HA 0.097 4.738 4.640 0.002 0.000 0.203 233 D C 0.714 177.066 176.300 0.087 0.000 0.967 233 D CA 1.146 55.196 54.000 0.084 0.000 0.840 233 D CB 0.213 41.034 40.800 0.035 0.000 0.972 233 D HN 0.665 nan 8.370 nan 0.000 0.482 234 G N -0.365 108.514 108.800 0.131 0.000 2.733 234 G HA2 0.614 4.575 3.960 0.002 0.000 0.297 234 G HA3 0.614 4.575 3.960 0.002 0.000 0.297 234 G C -1.389 173.580 174.900 0.114 0.000 1.422 234 G CA -0.587 44.573 45.100 0.101 0.000 0.942 234 G HN -0.007 nan 8.290 nan 0.000 0.510 235 I N 1.067 121.697 120.570 0.100 0.000 2.533 235 I HA 0.368 4.539 4.170 0.002 0.000 0.290 235 I C -1.403 174.806 176.117 0.154 0.000 1.056 235 I CA -0.775 60.561 61.300 0.059 0.000 1.057 235 I CB 2.470 40.468 38.000 -0.005 0.000 1.240 235 I HN 0.423 nan 8.210 nan 0.000 0.423 236 F N 7.983 127.895 119.950 -0.063 0.000 2.404 236 F HA 0.656 5.184 4.527 0.002 0.000 0.354 236 F C -0.805 174.991 175.800 -0.007 0.000 1.122 236 F CA -0.916 57.019 58.000 -0.110 0.000 1.080 236 F CB 1.104 39.784 39.000 -0.533 0.000 1.131 236 F HN 0.047 nan 8.300 nan 0.000 0.471 237 V N 8.239 128.022 119.914 -0.218 0.000 2.547 237 V HA 0.158 4.279 4.120 0.002 0.000 0.299 237 V C 0.854 176.615 176.094 -0.555 0.000 1.040 237 V CA -0.617 61.446 62.300 -0.395 0.000 0.913 237 V CB 1.336 32.976 31.823 -0.305 0.000 0.992 237 V HN 0.772 nan 8.190 nan 0.000 0.449 238 F N 1.787 121.438 119.950 -0.498 0.000 2.333 238 F HA 0.045 4.573 4.527 0.002 0.000 0.300 238 F C 0.693 176.384 175.800 -0.181 0.000 1.083 238 F CA 0.618 58.376 58.000 -0.403 0.000 1.395 238 F CB -0.400 38.427 39.000 -0.288 0.000 1.056 238 F HN 0.682 nan 8.300 nan 0.000 0.529 239 N N -1.476 116.853 118.700 -0.618 0.000 2.934 239 N HA 0.141 4.882 4.740 0.002 0.000 0.253 239 N C -0.433 174.917 175.510 -0.267 0.000 1.466 239 N CA -0.471 52.416 53.050 -0.270 0.000 0.858 239 N CB 0.279 38.656 38.487 -0.182 0.000 1.459 239 N HN -0.183 nan 8.380 nan 0.000 0.532 240 D N -0.145 120.170 120.400 -0.141 0.000 2.149 240 D HA -0.019 4.622 4.640 0.002 0.000 0.201 240 D C 1.486 177.675 176.300 -0.185 0.000 0.972 240 D CA 0.774 54.695 54.000 -0.131 0.000 0.835 240 D CB 0.008 40.749 40.800 -0.098 0.000 0.966 240 D HN 0.542 nan 8.370 nan 0.000 0.476 241 I N 0.929 121.371 120.570 -0.214 0.000 2.315 241 I HA -0.128 4.043 4.170 0.002 0.000 0.248 241 I C 2.016 178.009 176.117 -0.208 0.000 1.117 241 I CA 0.896 62.030 61.300 -0.277 0.000 1.404 241 I CB -0.279 37.528 38.000 -0.322 0.000 1.071 241 I HN -0.088 nan 8.210 nan 0.000 0.419 242 A N 0.504 123.199 122.820 -0.210 0.000 1.933 242 A HA -0.080 4.241 4.320 0.002 0.000 0.218 242 A C 2.503 180.004 177.584 -0.138 0.000 1.175 242 A CA 1.693 53.636 52.037 -0.157 0.000 0.628 242 A CB -1.278 17.333 19.000 -0.647 0.000 0.814 242 A HN 0.525 nan 8.150 nan 0.000 0.444 243 A N -0.020 122.674 122.820 -0.211 0.000 1.902 243 A HA 0.126 4.447 4.320 0.002 0.000 0.217 243 A C 2.495 180.045 177.584 -0.057 0.000 1.181 243 A CA 2.100 54.063 52.037 -0.123 0.000 0.623 243 A CB -1.018 17.920 19.000 -0.104 0.000 0.818 243 A HN 1.093 nan 8.150 nan 0.000 0.443 244 A N -0.210 122.563 122.820 -0.077 0.000 1.940 244 A HA -0.151 4.170 4.320 0.002 0.000 0.219 244 A C 2.463 180.050 177.584 0.005 0.000 1.176 244 A CA 2.684 54.690 52.037 -0.051 0.000 0.631 244 A CB -1.429 17.502 19.000 -0.114 0.000 0.814 244 A HN 0.830 nan 8.150 nan 0.000 0.446 245 T N -2.861 111.720 114.554 0.043 0.000 2.821 245 T HA -0.081 4.271 4.350 0.002 0.000 0.267 245 T C 1.689 176.464 174.700 0.124 0.000 1.046 245 T CA 1.478 63.655 62.100 0.128 0.000 1.139 245 T CB -0.730 68.286 68.868 0.246 0.000 0.871 245 T HN 0.073 nan 8.240 nan 0.000 0.454 246 V N 1.624 121.604 119.914 0.111 0.000 2.358 246 V HA -0.101 4.020 4.120 0.002 0.000 0.246 246 V C 2.845 178.982 176.094 0.072 0.000 1.047 246 V CA 2.061 64.422 62.300 0.102 0.000 1.035 246 V CB -0.695 31.162 31.823 0.057 0.000 0.658 246 V HN 0.472 nan 8.190 nan 0.000 0.452 247 M N -0.564 119.065 119.600 0.049 0.000 2.175 247 M HA -0.173 4.308 4.480 0.002 0.000 0.264 247 M C 2.421 178.754 176.300 0.056 0.000 1.063 247 M CA 1.779 57.106 55.300 0.045 0.000 1.119 247 M CB -0.512 32.106 32.600 0.030 0.000 1.377 247 M HN 0.252 nan 8.290 nan 0.000 0.415 248 R N 0.869 121.406 120.500 0.060 0.000 2.081 248 R HA -0.149 4.192 4.340 0.002 0.000 0.235 248 R C 2.120 178.460 176.300 0.066 0.000 1.131 248 R CA 1.779 57.917 56.100 0.064 0.000 0.960 248 R CB -0.315 30.027 30.300 0.070 0.000 0.856 248 R HN 0.323 nan 8.270 nan 0.000 0.436 249 A N 1.285 124.149 122.820 0.075 0.000 1.902 249 A HA -0.122 4.199 4.320 0.002 0.000 0.217 249 A C 2.257 179.881 177.584 0.067 0.000 1.181 249 A CA 1.343 53.424 52.037 0.073 0.000 0.623 249 A CB -0.557 18.495 19.000 0.087 0.000 0.818 249 A HN 0.370 nan 8.150 nan 0.000 0.443 250 L N -0.848 120.416 121.223 0.068 0.000 2.046 250 L HA -0.215 4.126 4.340 0.002 0.000 0.208 250 L C 2.608 179.511 176.870 0.056 0.000 1.077 250 L CA 1.836 56.714 54.840 0.063 0.000 0.747 250 L CB -0.431 41.666 42.059 0.063 0.000 0.896 250 L HN 0.344 nan 8.230 nan 0.000 0.432 251 K N 0.184 120.618 120.400 0.056 0.000 2.097 251 K HA -0.186 4.135 4.320 0.002 0.000 0.206 251 K C 2.086 178.716 176.600 0.049 0.000 1.049 251 K CA 1.284 57.604 56.287 0.055 0.000 0.933 251 K CB -0.081 32.456 32.500 0.061 0.000 0.717 251 K HN 0.189 nan 8.250 nan 0.000 0.442 252 K N 0.473 120.902 120.400 0.049 0.000 2.281 252 K HA -0.114 4.207 4.320 0.002 0.000 0.203 252 K C 1.598 178.222 176.600 0.039 0.000 1.046 252 K CA 1.084 57.397 56.287 0.043 0.000 0.938 252 K CB 0.059 32.585 32.500 0.043 0.000 0.737 252 K HN 0.102 nan 8.250 nan 0.000 0.458 253 R N -0.724 119.801 120.500 0.042 0.000 2.359 253 R HA 0.080 4.421 4.340 0.002 0.000 0.231 253 R C 0.675 176.997 176.300 0.036 0.000 0.913 253 R CA 0.496 56.619 56.100 0.038 0.000 1.075 253 R CB 0.844 31.169 30.300 0.042 0.000 1.087 253 R HN 0.304 nan 8.270 nan 0.000 0.515 254 G N 1.146 109.969 108.800 0.037 0.000 2.136 254 G HA2 -0.248 3.713 3.960 0.002 0.000 0.242 254 G HA3 -0.248 3.713 3.960 0.002 0.000 0.242 254 G C 0.185 175.107 174.900 0.036 0.000 0.989 254 G CA -0.023 45.099 45.100 0.035 0.000 0.682 254 G HN 0.142 nan 8.290 nan 0.000 0.522 255 V N 1.712 121.651 119.914 0.040 0.000 2.614 255 V HA 0.514 4.636 4.120 0.002 0.000 0.291 255 V C 1.125 177.243 176.094 0.039 0.000 1.049 255 V CA 0.361 62.685 62.300 0.040 0.000 1.038 255 V CB 1.553 33.404 31.823 0.046 0.000 0.980 255 V HN 0.969 nan 8.190 nan 0.000 0.481 256 S N 6.086 121.806 115.700 0.033 0.000 2.457 256 S HA 0.713 5.184 4.470 0.002 0.000 0.289 256 S C -0.725 173.888 174.600 0.022 0.000 1.163 256 S CA -0.650 57.568 58.200 0.030 0.000 1.078 256 S CB 0.743 63.958 63.200 0.025 0.000 0.987 256 S HN 0.477 nan 8.310 nan 0.000 0.482 257 I N 4.390 124.969 120.570 0.015 0.000 2.406 257 I HA 0.376 4.547 4.170 0.002 0.000 0.290 257 I C -1.839 174.263 176.117 -0.025 0.000 0.999 257 I CA -2.358 58.942 61.300 0.001 0.000 1.124 257 I CB 2.778 40.779 38.000 0.002 0.000 1.289 257 I HN 0.529 nan 8.210 nan 0.000 0.441 258 P HA 0.151 nan 4.420 nan 0.000 0.266 258 P C 0.521 177.815 177.300 -0.010 0.000 1.381 258 P CA 0.075 63.166 63.100 -0.015 0.000 0.940 258 P CB 0.615 32.301 31.700 -0.023 0.000 1.435 259 Q N 0.658 120.454 119.800 -0.006 0.000 2.124 259 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 259 Q C 1.870 177.870 176.000 -0.001 0.000 0.977 259 Q CA 1.701 57.501 55.803 -0.005 0.000 0.850 259 Q CB -0.269 28.469 28.738 -0.000 0.000 0.901 259 Q HN 0.442 nan 8.270 nan 0.000 0.429 260 E N -1.175 119.031 120.200 0.009 0.000 2.290 260 E HA 0.181 4.532 4.350 0.002 0.000 0.197 260 E C -0.468 176.147 176.600 0.026 0.000 0.948 260 E CA 0.145 56.554 56.400 0.015 0.000 0.895 260 E CB 1.243 30.956 29.700 0.021 0.000 0.865 260 E HN -0.002 nan 8.360 nan 0.000 0.486 261 V N 1.359 121.291 119.914 0.031 0.000 2.851 261 V HA 0.210 4.331 4.120 0.002 0.000 0.307 261 V C -1.822 174.293 176.094 0.034 0.000 1.129 261 V CA -0.661 61.667 62.300 0.047 0.000 0.932 261 V CB 2.013 33.882 31.823 0.077 0.000 1.024 261 V HN 0.000 nan 8.190 nan 0.000 0.426 262 Q N 5.514 125.333 119.800 0.032 0.000 2.222 262 Q HA 0.641 4.982 4.340 0.002 0.000 0.252 262 Q C -1.181 174.849 176.000 0.050 0.000 0.926 262 Q CA -0.751 55.066 55.803 0.023 0.000 0.899 262 Q CB 2.356 31.090 28.738 -0.005 0.000 1.250 262 Q HN 0.577 nan 8.270 nan 0.000 0.441 263 I N 2.653 123.255 120.570 0.053 0.000 2.545 263 I HA 0.493 4.664 4.170 0.002 0.000 0.292 263 I C -0.572 175.604 176.117 0.099 0.000 1.040 263 I CA -0.689 60.654 61.300 0.072 0.000 1.068 263 I CB 1.642 39.667 38.000 0.042 0.000 1.251 263 I HN 0.649 nan 8.210 nan 0.000 0.424 264 I N 3.610 124.275 120.570 0.158 0.000 2.533 264 I HA 0.737 4.908 4.170 0.002 0.000 0.290 264 I C 0.130 176.407 176.117 0.267 0.000 1.056 264 I CA -0.099 61.311 61.300 0.184 0.000 1.057 264 I CB 2.080 40.196 38.000 0.194 0.000 1.240 264 I HN 0.672 nan 8.210 nan 0.000 0.423 265 G N 5.407 114.312 108.800 0.175 0.000 2.782 265 G HA2 0.537 4.498 3.960 0.002 0.000 0.201 265 G HA3 0.537 4.498 3.960 0.002 0.000 0.201 265 G C -1.652 173.445 174.900 0.327 0.000 1.374 265 G CA -0.417 44.785 45.100 0.171 0.000 1.039 265 G HN 0.511 nan 8.290 nan 0.000 0.576 266 F N -1.133 118.842 119.950 0.041 0.000 2.622 266 F HA 0.446 4.974 4.527 0.002 0.000 0.318 266 F C -0.393 175.365 175.800 -0.070 0.000 1.135 266 F CA -0.470 57.560 58.000 0.050 0.000 1.015 266 F CB 2.245 41.319 39.000 0.124 0.000 1.275 266 F HN 0.539 nan 8.300 nan 0.000 0.457 267 D N 1.464 121.873 120.400 0.016 0.000 1.874 267 D HA -0.156 4.486 4.640 0.002 0.000 0.249 267 D C -0.233 176.083 176.300 0.027 0.000 0.589 267 D CA 0.958 54.965 54.000 0.010 0.000 1.013 267 D CB -0.726 40.059 40.800 -0.024 0.000 1.484 267 D HN 0.538 nan 8.370 nan 0.000 0.774 268 N N 0.819 119.510 118.700 -0.016 0.000 2.727 268 N HA -0.173 4.568 4.740 0.002 0.000 0.251 268 N C -0.558 174.995 175.510 0.072 0.000 1.040 268 N CA 1.197 54.253 53.050 0.011 0.000 0.712 268 N CB -0.902 37.584 38.487 -0.003 0.000 0.912 268 N HN 0.507 nan 8.380 nan 0.000 0.545 269 S N -0.437 115.295 115.700 0.054 0.000 2.693 269 S HA 0.541 5.012 4.470 0.002 0.000 0.276 269 S C 1.562 176.151 174.600 -0.019 0.000 1.192 269 S CA -0.246 57.973 58.200 0.032 0.000 0.994 269 S CB 0.470 63.653 63.200 -0.028 0.000 1.012 269 S HN 0.363 nan 8.310 nan 0.000 0.550 270 F N -0.314 119.646 119.950 0.017 0.000 2.333 270 F HA 0.098 4.626 4.527 0.001 0.000 0.300 270 F C 1.588 177.386 175.800 -0.004 0.000 1.083 270 F CA 0.302 58.304 58.000 0.003 0.000 1.395 270 F CB -0.744 38.254 39.000 -0.003 0.000 1.056 270 F HN 0.467 nan 8.300 nan 0.000 0.529 271 I N 1.948 122.308 120.570 -0.349 0.000 2.454 271 I HA -0.028 4.143 4.170 0.002 0.000 0.254 271 I C 2.443 178.532 176.117 -0.046 0.000 1.156 271 I CA 1.404 62.588 61.300 -0.193 0.000 1.433 271 I CB -1.122 36.663 38.000 -0.357 0.000 1.082 271 I HN 0.234 nan 8.210 nan 0.000 0.432 272 G N -0.685 108.088 108.800 -0.044 0.000 2.471 272 G HA2 -0.266 3.695 3.960 0.002 0.000 0.219 272 G HA3 -0.266 3.695 3.960 0.002 0.000 0.219 272 G C 1.554 176.467 174.900 0.023 0.000 1.125 272 G CA 0.871 45.962 45.100 -0.015 0.000 0.775 272 G HN 0.439 nan 8.290 nan 0.000 0.548 273 E N -0.126 120.110 120.200 0.061 0.000 2.340 273 E HA 0.183 4.534 4.350 0.002 0.000 0.194 273 E C 2.327 178.985 176.600 0.097 0.000 0.996 273 E CA 0.047 56.491 56.400 0.074 0.000 0.869 273 E CB -0.230 29.519 29.700 0.082 0.000 0.835 273 E HN 0.370 nan 8.360 nan 0.000 0.493 274 L N 0.102 121.397 121.223 0.121 0.000 2.240 274 L HA 0.086 4.427 4.340 0.002 0.000 0.211 274 L C 0.766 177.700 176.870 0.106 0.000 1.106 274 L CA 0.051 54.962 54.840 0.119 0.000 0.793 274 L CB -0.125 42.023 42.059 0.149 0.000 0.927 274 L HN 0.125 nan 8.230 nan 0.000 0.446 275 L N -0.640 120.630 121.223 0.078 0.000 2.483 275 L HA -0.072 4.269 4.340 0.002 0.000 0.275 275 L C -0.593 176.356 176.870 0.132 0.000 1.220 275 L CA 0.390 55.277 54.840 0.078 0.000 0.833 275 L CB 0.145 42.220 42.059 0.027 0.000 1.102 275 L HN -0.026 nan 8.230 nan 0.000 0.490 276 Y N 4.043 124.352 120.300 0.016 0.000 2.354 276 Y HA 0.424 4.975 4.550 0.002 0.000 0.330 276 Y C -2.325 173.585 175.900 0.017 0.000 1.011 276 Y CA -2.271 55.839 58.100 0.016 0.000 1.099 276 Y CB 1.548 40.018 38.460 0.017 0.000 1.179 276 Y HN 0.361 nan 8.280 nan 0.000 0.442 277 P HA 0.136 nan 4.420 nan 0.000 0.272 277 P C -0.744 176.423 177.300 -0.221 0.000 1.230 277 P CA -0.224 62.502 63.100 -0.622 0.000 0.788 277 P CB 0.689 32.120 31.700 -0.448 0.000 0.949 278 S N 0.913 116.513 115.700 -0.165 0.000 2.579 278 S HA 0.196 4.667 4.470 0.002 0.000 0.275 278 S C 0.022 174.591 174.600 -0.052 0.000 1.345 278 S CA -0.677 57.490 58.200 -0.054 0.000 1.031 278 S CB -0.017 63.168 63.200 -0.024 0.000 0.892 278 S HN 0.416 nan 8.310 nan 0.000 0.529 279 L N 2.619 123.825 121.223 -0.028 0.000 2.265 279 L HA 0.386 4.727 4.340 0.002 0.000 0.288 279 L C 0.182 177.038 176.870 -0.024 0.000 1.058 279 L CA 0.208 55.034 54.840 -0.023 0.000 0.809 279 L CB 0.670 42.716 42.059 -0.021 0.000 1.179 279 L HN 0.859 nan 8.230 nan 0.000 0.429 280 T N 3.937 118.482 114.554 -0.014 0.000 2.928 280 T HA 0.373 4.724 4.350 0.002 0.000 0.305 280 T C 0.116 174.794 174.700 -0.036 0.000 1.035 280 T CA 0.339 62.421 62.100 -0.030 0.000 1.145 280 T CB 0.401 69.278 68.868 0.016 0.000 0.963 280 T HN 0.844 nan 8.240 nan 0.000 0.545 281 T N 1.908 116.407 114.554 -0.092 0.000 2.711 281 T HA 0.550 4.901 4.350 0.002 0.000 0.302 281 T C -1.756 172.815 174.700 -0.215 0.000 1.373 281 T CA -0.782 61.257 62.100 -0.102 0.000 1.000 281 T CB 0.868 69.691 68.868 -0.075 0.000 1.483 281 T HN 0.295 nan 8.240 nan 0.000 0.499 282 I N 3.771 124.126 120.570 -0.358 0.000 2.362 282 I HA 0.379 4.550 4.170 0.002 0.000 0.289 282 I C 0.225 176.016 176.117 -0.543 0.000 0.994 282 I CA -0.755 60.194 61.300 -0.585 0.000 1.158 282 I CB 0.821 38.131 38.000 -1.151 0.000 1.315 282 I HN 0.692 nan 8.210 nan 0.000 0.451 283 N N 5.882 124.398 118.700 -0.307 0.000 2.452 283 N HA 0.053 4.794 4.740 0.002 0.000 0.266 283 N C -0.438 175.011 175.510 -0.102 0.000 1.175 283 N CA 0.059 53.016 53.050 -0.155 0.000 0.945 283 N CB 0.681 39.120 38.487 -0.080 0.000 1.063 283 N HN 0.432 nan 8.380 nan 0.000 0.472 284 Q N 3.938 123.750 119.800 0.020 0.000 2.274 284 Q HA 0.266 4.607 4.340 0.002 0.000 0.256 284 Q C -2.109 174.002 176.000 0.186 0.000 0.927 284 Q CA -1.802 54.102 55.803 0.168 0.000 0.939 284 Q CB 1.495 30.411 28.738 0.296 0.000 1.201 284 Q HN 0.558 nan 8.270 nan 0.000 0.426 285 P HA 0.099 nan 4.420 nan 0.000 0.247 285 P C 0.321 177.696 177.300 0.124 0.000 1.756 285 P CA 0.147 63.317 63.100 0.116 0.000 1.117 285 P CB -0.025 31.731 31.700 0.093 0.000 1.869 286 I N 1.277 121.916 120.570 0.114 0.000 2.208 286 I HA -0.263 3.908 4.170 0.002 0.000 0.245 286 I C 2.277 178.426 176.117 0.052 0.000 1.097 286 I CA 1.450 62.780 61.300 0.050 0.000 1.363 286 I CB -0.314 37.664 38.000 -0.035 0.000 1.051 286 I HN 0.238 nan 8.210 nan 0.000 0.413 287 E N 0.906 121.157 120.200 0.085 0.000 2.051 287 E HA -0.224 4.127 4.350 0.002 0.000 0.192 287 E C 2.348 178.978 176.600 0.050 0.000 0.991 287 E CA 1.575 58.060 56.400 0.140 0.000 0.799 287 E CB -0.248 29.544 29.700 0.154 0.000 0.748 287 E HN 0.534 nan 8.360 nan 0.000 0.449 288 A N 1.226 124.075 122.820 0.047 0.000 1.898 288 A HA -0.116 4.205 4.320 0.002 0.000 0.216 288 A C 2.386 180.008 177.584 0.063 0.000 1.181 288 A CA 0.918 52.985 52.037 0.050 0.000 0.620 288 A CB -0.670 18.372 19.000 0.069 0.000 0.819 288 A HN 0.134 nan 8.150 nan 0.000 0.442 289 L N -0.726 120.539 121.223 0.069 0.000 2.017 289 L HA -0.222 4.119 4.340 0.002 0.000 0.208 289 L C 3.129 179.976 176.870 -0.039 0.000 1.073 289 L CA 1.270 56.149 54.840 0.066 0.000 0.745 289 L CB -0.551 41.571 42.059 0.105 0.000 0.894 289 L HN 0.437 nan 8.230 nan 0.000 0.432 290 A N -0.841 121.931 122.820 -0.079 0.000 1.873 290 A HA -0.289 4.032 4.320 0.002 0.000 0.215 290 A C 2.205 179.598 177.584 -0.317 0.000 1.186 290 A CA 1.594 53.556 52.037 -0.124 0.000 0.616 290 A CB -0.996 18.026 19.000 0.038 0.000 0.823 290 A HN 0.486 nan 8.150 nan 0.000 0.442 291 Y N 1.450 121.281 120.300 -0.782 0.000 2.114 291 Y HA -0.256 4.295 4.550 0.002 0.000 0.282 291 Y C 2.579 178.240 175.900 -0.397 0.000 1.165 291 Y CA 2.533 60.061 58.100 -0.954 0.000 1.148 291 Y CB -0.816 37.140 38.460 -0.841 0.000 0.972 291 Y HN 0.303 nan 8.280 nan 0.000 0.504 292 T N 1.132 115.517 114.554 -0.282 0.000 2.777 292 T HA -0.154 4.197 4.350 0.002 0.000 0.266 292 T C 2.014 176.519 174.700 -0.325 0.000 1.040 292 T CA 1.843 63.772 62.100 -0.285 0.000 1.141 292 T CB -0.459 68.385 68.868 -0.041 0.000 0.868 292 T HN 0.362 nan 8.240 nan 0.000 0.444 293 I N 0.832 121.268 120.570 -0.223 0.000 2.163 293 I HA -0.167 4.004 4.170 0.002 0.000 0.243 293 I C 2.203 178.184 176.117 -0.227 0.000 1.085 293 I CA 1.054 62.242 61.300 -0.187 0.000 1.347 293 I CB -0.299 37.631 38.000 -0.116 0.000 1.044 293 I HN 0.197 nan 8.210 nan 0.000 0.408 294 I N 0.202 120.623 120.570 -0.249 0.000 2.286 294 I HA -0.195 3.976 4.170 0.002 0.000 0.245 294 I C 2.579 178.528 176.117 -0.279 0.000 1.104 294 I CA 1.379 62.543 61.300 -0.226 0.000 1.397 294 I CB -1.240 36.677 38.000 -0.137 0.000 1.072 294 I HN 0.266 nan 8.210 nan 0.000 0.417 295 E N 0.912 120.861 120.200 -0.419 0.000 2.058 295 E HA -0.192 4.159 4.350 0.002 0.000 0.194 295 E C 2.408 178.837 176.600 -0.286 0.000 0.997 295 E CA 1.202 57.360 56.400 -0.403 0.000 0.801 295 E CB -0.372 28.957 29.700 -0.620 0.000 0.746 295 E HN 0.457 nan 8.360 nan 0.000 0.450 296 L N 0.134 121.166 121.223 -0.318 0.000 2.056 296 L HA -0.160 4.181 4.340 0.002 0.000 0.207 296 L C 2.584 179.333 176.870 -0.200 0.000 1.078 296 L CA 0.434 55.108 54.840 -0.278 0.000 0.749 296 L CB -0.406 41.420 42.059 -0.388 0.000 0.901 296 L HN 0.132 nan 8.230 nan 0.000 0.433 297 L N -0.104 120.998 121.223 -0.202 0.000 2.079 297 L HA -0.215 4.126 4.340 0.002 0.000 0.210 297 L C 2.354 179.122 176.870 -0.170 0.000 1.081 297 L CA 1.737 56.474 54.840 -0.172 0.000 0.752 297 L CB -0.417 41.530 42.059 -0.187 0.000 0.896 297 L HN 0.093 nan 8.230 nan 0.000 0.433 298 I N -0.408 120.052 120.570 -0.184 0.000 2.394 298 I HA -0.253 3.918 4.170 0.002 0.000 0.251 298 I C 2.401 178.471 176.117 -0.077 0.000 1.136 298 I CA 1.176 62.393 61.300 -0.138 0.000 1.425 298 I CB -1.117 36.823 38.000 -0.101 0.000 1.079 298 I HN 0.358 nan 8.210 nan 0.000 0.425 299 K N 0.308 120.656 120.400 -0.086 0.000 2.057 299 K HA -0.152 4.169 4.320 0.002 0.000 0.207 299 K C 2.016 178.592 176.600 -0.039 0.000 1.049 299 K CA 1.171 57.426 56.287 -0.053 0.000 0.931 299 K CB -0.036 32.429 32.500 -0.059 0.000 0.714 299 K HN 0.177 nan 8.250 nan 0.000 0.440 300 I N 1.361 121.898 120.570 -0.055 0.000 2.202 300 I HA -0.242 3.929 4.170 0.002 0.000 0.242 300 I C 2.360 178.462 176.117 -0.024 0.000 1.091 300 I CA 1.415 62.693 61.300 -0.036 0.000 1.368 300 I CB -0.950 37.025 38.000 -0.042 0.000 1.058 300 I HN 0.162 nan 8.210 nan 0.000 0.410 301 I N 1.312 121.858 120.570 -0.040 0.000 2.151 301 I HA -0.344 3.827 4.170 0.002 0.000 0.243 301 I C 1.852 177.976 176.117 0.012 0.000 1.080 301 I CA 1.549 62.840 61.300 -0.016 0.000 1.339 301 I CB -0.466 37.512 38.000 -0.037 0.000 1.039 301 I HN 0.288 nan 8.210 nan 0.000 0.409 302 N N 0.735 119.441 118.700 0.010 0.000 2.515 302 N HA 0.014 4.755 4.740 0.002 0.000 0.185 302 N C 1.231 176.750 175.510 0.015 0.000 1.109 302 N CA 1.042 54.105 53.050 0.022 0.000 0.903 302 N CB 0.157 38.657 38.487 0.022 0.000 0.969 302 N HN 0.469 nan 8.380 nan 0.000 0.450 303 G N 0.908 109.713 108.800 0.008 0.000 2.198 303 G HA2 -0.286 3.675 3.960 0.002 0.000 0.257 303 G HA3 -0.286 3.675 3.960 0.002 0.000 0.257 303 G C -0.310 174.595 174.900 0.009 0.000 1.042 303 G CA 0.030 45.136 45.100 0.010 0.000 0.791 303 G HN 0.397 nan 8.290 nan 0.000 0.502 304 E N -0.324 119.879 120.200 0.006 0.000 2.318 304 E HA 0.520 4.871 4.350 0.002 0.000 0.265 304 E C 1.065 177.671 176.600 0.010 0.000 1.069 304 E CA -0.211 56.194 56.400 0.008 0.000 0.893 304 E CB 0.880 30.584 29.700 0.006 0.000 1.076 304 E HN 0.382 nan 8.360 nan 0.000 0.414 305 G N 0.499 109.308 108.800 0.016 0.000 2.406 305 G HA2 0.387 4.348 3.960 0.002 0.000 0.251 305 G HA3 0.387 4.348 3.960 0.002 0.000 0.251 305 G C -0.935 173.981 174.900 0.027 0.000 1.271 305 G CA -0.168 44.944 45.100 0.021 0.000 0.859 305 G HN 0.258 nan 8.290 nan 0.000 0.540 306 V N 4.120 124.054 119.914 0.034 0.000 2.950 306 V HA 0.448 4.569 4.120 0.002 0.000 0.295 306 V C -0.944 175.189 176.094 0.065 0.000 1.297 306 V CA -1.050 61.283 62.300 0.055 0.000 0.962 306 V CB 1.894 33.742 31.823 0.042 0.000 1.081 306 V HN 0.866 nan 8.190 nan 0.000 0.432 307 L N 7.245 128.519 121.223 0.085 0.000 2.410 307 L HA 0.471 4.812 4.340 0.002 0.000 0.273 307 L C -0.120 176.816 176.870 0.110 0.000 1.152 307 L CA 0.322 55.208 54.840 0.077 0.000 0.855 307 L CB 0.674 42.768 42.059 0.059 0.000 1.129 307 L HN 0.552 nan 8.230 nan 0.000 0.463 308 I N 6.105 126.724 120.570 0.082 0.000 2.311 308 I HA 0.215 4.386 4.170 0.002 0.000 0.297 308 I C 0.340 176.518 176.117 0.102 0.000 1.131 308 I CA 0.190 61.545 61.300 0.092 0.000 1.289 308 I CB -0.985 37.050 38.000 0.059 0.000 1.446 308 I HN 0.806 nan 8.210 nan 0.000 0.524 309 E N 4.199 124.492 120.200 0.154 0.000 2.454 309 E HA 0.428 4.779 4.350 0.002 0.000 0.279 309 E C -1.487 175.226 176.600 0.189 0.000 1.029 309 E CA -0.968 55.503 56.400 0.120 0.000 0.831 309 E CB 1.221 30.946 29.700 0.042 0.000 1.405 309 E HN 0.136 nan 8.360 nan 0.000 0.463 310 D N 0.512 120.992 120.400 0.133 0.000 2.389 310 D HA 0.153 4.794 4.640 0.002 0.000 0.247 310 D C -1.150 175.219 176.300 0.115 0.000 1.128 310 D CA 0.460 54.559 54.000 0.165 0.000 0.884 310 D CB 0.258 41.142 40.800 0.140 0.000 1.194 310 D HN 0.255 nan 8.370 nan 0.000 0.441 311 Y N 1.747 122.068 120.300 0.036 0.000 2.356 311 Y HA 0.298 4.849 4.550 0.002 0.000 0.334 311 Y C 0.012 175.946 175.900 0.056 0.000 0.958 311 Y CA -0.739 57.387 58.100 0.043 0.000 1.196 311 Y CB 0.867 39.349 38.460 0.037 0.000 1.137 311 Y HN 0.114 nan 8.280 nan 0.000 0.485 312 I N 5.414 126.059 120.570 0.124 0.000 2.389 312 I HA 0.317 4.488 4.170 0.002 0.000 0.288 312 I C -0.434 175.755 176.117 0.121 0.000 0.999 312 I CA -1.080 60.291 61.300 0.120 0.000 1.129 312 I CB 1.195 39.245 38.000 0.084 0.000 1.288 312 I HN 0.501 nan 8.210 nan 0.000 0.444 313 M N 4.248 123.937 119.600 0.148 0.000 2.277 313 M HA 0.307 4.788 4.480 0.002 0.000 0.350 313 M C 0.390 176.761 176.300 0.118 0.000 1.180 313 M CA -0.526 54.855 55.300 0.136 0.000 1.103 313 M CB 0.912 33.606 32.600 0.157 0.000 1.577 313 M HN 0.503 nan 8.290 nan 0.000 0.459 314 E N 2.015 122.269 120.200 0.090 0.000 2.392 314 E HA 0.329 4.681 4.350 0.002 0.000 0.264 314 E C -0.866 175.774 176.600 0.067 0.000 1.024 314 E CA -0.396 56.048 56.400 0.072 0.000 0.903 314 E CB 0.902 30.631 29.700 0.049 0.000 0.963 314 E HN 0.526 nan 8.360 nan 0.000 0.432 315 V N 1.071 121.017 119.914 0.055 0.000 3.096 315 V HA 0.726 4.847 4.120 0.002 0.000 0.319 315 V C -0.745 175.328 176.094 -0.034 0.000 1.103 315 V CA -0.769 61.536 62.300 0.008 0.000 1.016 315 V CB 1.588 33.411 31.823 0.000 0.000 1.090 315 V HN 0.834 nan 8.190 nan 0.000 0.449 316 K N 1.806 122.154 120.400 -0.086 0.000 2.551 316 K HA 0.688 5.009 4.320 0.002 0.000 0.269 316 K C -1.508 175.001 176.600 -0.151 0.000 0.949 316 K CA -0.945 55.286 56.287 -0.094 0.000 0.849 316 K CB 2.170 34.633 32.500 -0.062 0.000 1.411 316 K HN 0.790 nan 8.250 nan 0.000 0.432 317 L N 2.492 123.620 121.223 -0.157 0.000 2.367 317 L HA 0.370 4.711 4.340 0.002 0.000 0.275 317 L C -0.958 175.800 176.870 -0.187 0.000 1.129 317 L CA -0.165 54.546 54.840 -0.215 0.000 0.839 317 L CB 0.501 42.408 42.059 -0.254 0.000 1.133 317 L HN 0.595 nan 8.230 nan 0.000 0.453 318 I N 5.027 125.482 120.570 -0.191 0.000 2.390 318 I HA 0.312 4.483 4.170 0.002 0.000 0.283 318 I C -0.087 175.939 176.117 -0.151 0.000 1.016 318 I CA -0.278 60.940 61.300 -0.138 0.000 1.151 318 I CB 0.936 38.875 38.000 -0.102 0.000 1.293 318 I HN 0.687 nan 8.210 nan 0.000 0.458 319 E N 6.560 126.677 120.200 -0.139 0.000 2.194 319 E HA 0.399 4.750 4.350 0.002 0.000 0.284 319 E C -0.008 176.560 176.600 -0.052 0.000 1.035 319 E CA -0.247 56.084 56.400 -0.114 0.000 0.836 319 E CB 1.828 31.483 29.700 -0.075 0.000 1.070 319 E HN 0.507 nan 8.360 nan 0.000 0.401 320 R N 2.069 122.549 120.500 -0.034 0.000 3.361 320 R HA 0.260 4.601 4.340 0.002 0.000 0.188 320 R C 0.660 176.945 176.300 -0.025 0.000 1.441 320 R CA -0.671 55.411 56.100 -0.029 0.000 0.810 320 R CB 0.330 30.610 30.300 -0.034 0.000 1.658 320 R HN 0.378 nan 8.270 nan 0.000 0.483 321 E N 0.754 120.923 120.200 -0.051 0.000 2.472 321 E HA 0.000 4.351 4.350 0.002 0.000 0.196 321 E C 0.854 177.413 176.600 -0.069 0.000 1.033 321 E CA 0.707 57.061 56.400 -0.076 0.000 0.886 321 E CB 0.487 30.096 29.700 -0.151 0.000 0.944 321 E HN 0.544 nan 8.360 nan 0.000 0.492 322 T N -1.102 113.428 114.554 -0.041 0.000 3.129 322 T HA 0.004 4.355 4.350 0.002 0.000 0.251 322 T C 0.841 175.547 174.700 0.010 0.000 1.117 322 T CA 0.063 62.150 62.100 -0.022 0.000 1.034 322 T CB -0.177 68.685 68.868 -0.010 0.000 0.968 322 T HN 0.029 nan 8.240 nan 0.000 0.526 323 T N 0.632 115.204 114.554 0.031 0.000 2.907 323 T HA 0.684 5.035 4.350 0.002 0.000 0.292 323 T C 0.053 174.755 174.700 0.005 0.000 1.043 323 T CA -1.372 60.748 62.100 0.033 0.000 1.003 323 T CB 1.578 70.532 68.868 0.143 0.000 1.084 323 T HN 0.447 nan 8.240 nan 0.000 0.483 324 I N 0.569 121.116 120.570 -0.039 0.000 2.496 324 I HA 0.486 4.657 4.170 0.002 0.000 0.285 324 I C 0.232 176.333 176.117 -0.027 0.000 1.080 324 I CA -0.586 60.691 61.300 -0.039 0.000 1.404 324 I CB 0.588 38.555 38.000 -0.055 0.000 1.403 324 I HN 0.541 nan 8.210 nan 0.000 0.539 325 S N 0.000 115.693 115.700 -0.011 0.000 2.498 325 S HA 0.000 4.471 4.470 0.002 0.000 0.327 325 S CA 0.000 58.202 58.200 0.003 0.000 1.107 325 S CB 0.000 63.201 63.200 0.001 0.000 0.593 325 S HN 0.000 nan 8.310 nan 0.000 0.517