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 1ye3_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE HVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDKFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.587 174.600 -0.021 0.000 1.055 1 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 T N 0.895 115.432 114.554 -0.029 0.000 3.023 2 T HA 0.696 5.091 4.350 0.074 0.000 0.253 2 T C 0.678 175.346 174.700 -0.053 0.000 1.038 2 T CA 0.627 62.693 62.100 -0.056 0.000 0.962 2 T CB 0.333 69.143 68.868 -0.098 0.000 1.018 2 T HN 0.831 nan 8.240 nan 0.000 0.521 3 A N 0.956 123.755 122.820 -0.034 0.000 2.520 3 A HA 0.538 4.902 4.320 0.074 0.000 0.245 3 A C 1.737 179.301 177.584 -0.033 0.000 1.072 3 A CA 0.350 52.369 52.037 -0.031 0.000 0.761 3 A CB -1.014 17.974 19.000 -0.021 0.000 1.004 3 A HN 1.415 nan 8.150 nan 0.000 0.499 4 G N 1.521 110.299 108.800 -0.037 0.000 2.199 4 G HA2 -0.234 3.770 3.960 0.074 0.000 0.254 4 G HA3 -0.234 3.770 3.960 0.074 0.000 0.254 4 G C 0.160 175.038 174.900 -0.037 0.000 0.982 4 G CA 0.750 45.830 45.100 -0.035 0.000 0.632 4 G HN 1.278 nan 8.290 nan 0.000 0.529 5 K N -0.087 120.286 120.400 -0.045 0.000 2.400 5 K HA 0.782 5.146 4.320 0.074 0.000 0.246 5 K C -0.101 176.463 176.600 -0.060 0.000 0.995 5 K CA -1.045 55.214 56.287 -0.045 0.000 0.840 5 K CB 2.523 34.999 32.500 -0.040 0.000 1.293 5 K HN 0.129 nan 8.250 nan 0.000 0.445 6 V N 2.135 122.019 119.914 -0.050 0.000 2.673 6 V HA 0.019 4.184 4.120 0.074 0.000 0.303 6 V C 0.386 176.432 176.094 -0.080 0.000 1.046 6 V CA 0.209 62.477 62.300 -0.053 0.000 1.126 6 V CB -0.053 31.754 31.823 -0.027 0.000 0.934 6 V HN 0.550 nan 8.190 nan 0.000 0.487 7 I N 5.724 126.225 120.570 -0.116 0.000 2.336 7 I HA 0.334 4.548 4.170 0.074 0.000 0.292 7 I C 0.304 176.368 176.117 -0.089 0.000 0.991 7 I CA -0.467 60.725 61.300 -0.179 0.000 1.227 7 I CB 1.077 38.821 38.000 -0.425 0.000 1.366 7 I HN 0.547 nan 8.210 nan 0.000 0.466 8 K N 6.434 126.803 120.400 -0.051 0.000 2.248 8 K HA 0.522 4.887 4.320 0.074 0.000 0.281 8 K C -0.595 176.030 176.600 0.041 0.000 1.054 8 K CA -0.437 55.858 56.287 0.015 0.000 0.903 8 K CB 1.286 33.801 32.500 0.025 0.000 1.077 8 K HN 0.781 nan 8.250 nan 0.000 0.474 9 C N 0.145 119.506 119.300 0.101 0.000 3.316 9 C HA 0.525 5.029 4.460 0.074 0.000 0.360 9 C C -1.133 173.966 174.990 0.181 0.000 1.560 9 C CA -1.282 57.837 59.018 0.169 0.000 1.229 9 C CB 0.953 28.861 27.740 0.280 0.000 1.823 9 C HN 0.717 nan 8.230 nan 0.000 0.440 10 K N 0.796 121.331 120.400 0.224 0.000 2.110 10 K HA 0.774 5.139 4.320 0.074 0.000 0.263 10 K C -0.276 176.510 176.600 0.309 0.000 0.975 10 K CA 0.123 56.564 56.287 0.256 0.000 0.895 10 K CB 1.817 34.500 32.500 0.305 0.000 1.060 10 K HN 1.050 nan 8.250 nan 0.000 0.448 11 A N 0.906 123.895 122.820 0.281 0.000 2.556 11 A HA 0.723 5.087 4.320 0.074 0.000 0.294 11 A C -1.537 176.212 177.584 0.275 0.000 1.091 11 A CA -0.839 51.383 52.037 0.309 0.000 0.704 11 A CB 1.675 20.703 19.000 0.045 0.000 1.300 11 A HN 0.669 nan 8.150 nan 0.000 0.406 12 A N 0.939 123.963 122.820 0.341 0.000 2.316 12 A HA 0.577 4.941 4.320 0.074 0.000 0.311 12 A C -0.340 177.299 177.584 0.091 0.000 1.339 12 A CA -0.269 51.834 52.037 0.111 0.000 0.960 12 A CB -0.355 18.587 19.000 -0.097 0.000 1.152 12 A HN 1.109 nan 8.150 nan 0.000 0.547 13 V N 3.548 123.431 119.914 -0.051 0.000 2.509 13 V HA 0.272 4.436 4.120 0.074 0.000 0.284 13 V C -0.125 175.800 176.094 -0.283 0.000 1.047 13 V CA -0.474 61.639 62.300 -0.313 0.000 0.952 13 V CB 1.373 32.721 31.823 -0.791 0.000 0.988 13 V HN 0.759 nan 8.190 nan 0.000 0.469 14 L N 4.582 125.642 121.223 -0.271 0.000 2.264 14 L HA 0.412 4.797 4.340 0.074 0.000 0.287 14 L C 0.083 176.800 176.870 -0.255 0.000 1.039 14 L CA 0.267 54.938 54.840 -0.282 0.000 0.829 14 L CB 0.760 42.654 42.059 -0.275 0.000 1.211 14 L HN 0.736 nan 8.230 nan 0.000 0.427 15 W N 2.573 123.831 121.300 -0.071 0.000 2.518 15 W HA 0.141 4.804 4.660 0.004 0.000 0.273 15 W C 0.548 177.043 176.519 -0.040 0.000 1.247 15 W CA -0.069 57.256 57.345 -0.034 0.000 1.288 15 W CB 0.480 29.920 29.460 -0.033 0.000 1.107 15 W HN 0.436 nan 8.180 nan 0.000 0.586 16 E N -1.404 118.872 120.200 0.127 0.000 2.390 16 E HA 0.099 4.493 4.350 0.074 0.000 0.280 16 E C -0.995 175.583 176.600 -0.035 0.000 0.992 16 E CA -0.779 55.653 56.400 0.053 0.000 0.790 16 E CB 1.681 31.418 29.700 0.062 0.000 1.248 16 E HN -0.163 nan 8.360 nan 0.000 0.447 17 E N 1.561 121.736 120.200 -0.041 0.000 2.436 17 E HA -0.028 4.366 4.350 0.074 0.000 0.262 17 E C -0.587 175.964 176.600 -0.081 0.000 1.063 17 E CA 0.578 56.936 56.400 -0.070 0.000 0.944 17 E CB 0.300 29.975 29.700 -0.041 0.000 0.950 17 E HN 0.387 nan 8.360 nan 0.000 0.444 18 K N 0.646 120.984 120.400 -0.105 0.000 3.071 18 K HA -0.199 4.166 4.320 0.074 0.000 0.265 18 K C -0.722 175.815 176.600 -0.105 0.000 1.060 18 K CA 0.739 56.971 56.287 -0.092 0.000 0.767 18 K CB -0.784 31.685 32.500 -0.051 0.000 1.241 18 K HN 0.295 nan 8.250 nan 0.000 0.486 19 K N 0.052 120.354 120.400 -0.163 0.000 2.395 19 K HA 0.448 4.812 4.320 0.074 0.000 0.247 19 K C -2.486 173.953 176.600 -0.268 0.000 0.973 19 K CA -2.023 54.171 56.287 -0.155 0.000 0.828 19 K CB 1.613 34.055 32.500 -0.097 0.000 1.272 19 K HN -0.166 nan 8.250 nan 0.000 0.439 20 P HA 0.142 nan 4.420 nan 0.000 0.270 20 P C -0.395 176.726 177.300 -0.298 0.000 1.223 20 P CA -0.169 62.794 63.100 -0.228 0.000 0.785 20 P CB 0.255 31.903 31.700 -0.086 0.000 0.923 21 F N -0.029 119.801 119.950 -0.199 0.000 2.518 21 F HA 0.079 4.643 4.527 0.061 0.000 0.359 21 F C 1.302 177.032 175.800 -0.116 0.000 1.118 21 F CA 0.804 58.688 58.000 -0.194 0.000 1.287 21 F CB 0.116 38.943 39.000 -0.289 0.000 1.132 21 F HN 0.110 nan 8.300 nan 0.000 0.587 22 S N 4.213 119.977 115.700 0.107 0.000 2.433 22 S HA 0.453 4.967 4.470 0.074 0.000 0.310 22 S C -0.333 174.315 174.600 0.080 0.000 1.097 22 S CA -0.681 57.595 58.200 0.126 0.000 1.103 22 S CB 0.759 64.149 63.200 0.317 0.000 0.992 22 S HN 0.227 nan 8.310 nan 0.000 0.469 23 I N 4.204 124.790 120.570 0.027 0.000 2.452 23 I HA 0.259 4.473 4.170 0.074 0.000 0.287 23 I C 0.586 176.754 176.117 0.085 0.000 1.079 23 I CA 0.273 61.575 61.300 0.005 0.000 1.387 23 I CB -0.153 37.803 38.000 -0.072 0.000 1.404 23 I HN 0.574 nan 8.210 nan 0.000 0.522 24 E N 5.396 125.663 120.200 0.113 0.000 2.369 24 E HA 0.379 4.773 4.350 0.074 0.000 0.270 24 E C -0.728 175.953 176.600 0.136 0.000 0.909 24 E CA -0.817 55.671 56.400 0.147 0.000 0.775 24 E CB 1.897 31.714 29.700 0.196 0.000 1.270 24 E HN 0.406 nan 8.360 nan 0.000 0.445 25 E N 1.186 121.465 120.200 0.132 0.000 2.223 25 E HA 0.266 4.660 4.350 0.074 0.000 0.282 25 E C -0.017 176.657 176.600 0.123 0.000 1.046 25 E CA -0.317 56.156 56.400 0.122 0.000 0.857 25 E CB 1.086 30.847 29.700 0.102 0.000 1.055 25 E HN 0.258 nan 8.360 nan 0.000 0.409 26 V N 0.142 120.129 119.914 0.121 0.000 3.046 26 V HA 0.509 4.673 4.120 0.074 0.000 0.316 26 V C -0.349 175.822 176.094 0.128 0.000 1.104 26 V CA -0.991 61.383 62.300 0.124 0.000 1.006 26 V CB 2.079 33.964 31.823 0.103 0.000 1.058 26 V HN 0.517 nan 8.190 nan 0.000 0.440 27 E N 0.982 121.262 120.200 0.134 0.000 2.158 27 E HA 0.609 5.003 4.350 0.074 0.000 0.271 27 E C -1.514 175.166 176.600 0.134 0.000 0.911 27 E CA -0.690 55.771 56.400 0.100 0.000 0.767 27 E CB 2.376 32.118 29.700 0.070 0.000 1.120 27 E HN 0.611 nan 8.360 nan 0.000 0.405 28 V N 2.667 122.633 119.914 0.087 0.000 2.357 28 V HA 0.360 4.525 4.120 0.074 0.000 0.284 28 V C 0.344 176.415 176.094 -0.039 0.000 1.018 28 V CA -0.709 61.621 62.300 0.050 0.000 0.841 28 V CB 1.120 33.003 31.823 0.100 0.000 0.991 28 V HN 0.789 nan 8.190 nan 0.000 0.437 29 A N 8.466 131.243 122.820 -0.070 0.000 2.406 29 A HA 0.640 5.004 4.320 0.074 0.000 0.243 29 A C -2.114 175.426 177.584 -0.073 0.000 1.082 29 A CA -0.974 51.025 52.037 -0.063 0.000 0.786 29 A CB -0.137 18.828 19.000 -0.059 0.000 1.029 29 A HN 0.639 nan 8.150 nan 0.000 0.495 30 P HA 0.246 nan 4.420 nan 0.000 0.274 30 P C -2.716 174.551 177.300 -0.055 0.000 1.237 30 P CA -1.386 61.681 63.100 -0.056 0.000 0.793 30 P CB -0.295 31.375 31.700 -0.049 0.000 0.977 31 P HA 0.147 nan 4.420 nan 0.000 0.276 31 P C -0.108 177.161 177.300 -0.052 0.000 1.235 31 P CA 0.207 63.278 63.100 -0.048 0.000 0.772 31 P CB 0.888 32.566 31.700 -0.036 0.000 0.871 32 K N 1.737 122.105 120.400 -0.053 0.000 2.440 32 K HA 0.499 4.863 4.320 0.074 0.000 0.252 32 K C 0.570 177.128 176.600 -0.070 0.000 1.044 32 K CA -0.750 55.504 56.287 -0.054 0.000 0.962 32 K CB 0.218 32.692 32.500 -0.044 0.000 1.269 32 K HN 0.476 nan 8.250 nan 0.000 0.505 33 A N 0.799 123.567 122.820 -0.086 0.000 2.546 33 A HA 0.036 4.400 4.320 0.074 0.000 0.243 33 A C -0.476 177.041 177.584 -0.112 0.000 1.063 33 A CA 0.443 52.363 52.037 -0.195 0.000 0.757 33 A CB -0.842 18.035 19.000 -0.206 0.000 0.991 33 A HN 0.920 nan 8.150 nan 0.000 0.503 34 H N -0.591 118.462 119.070 -0.028 0.000 2.992 34 H HA -0.139 4.461 4.556 0.073 0.000 0.266 34 H C -0.081 175.227 175.328 -0.035 0.000 1.200 34 H CA 1.355 57.385 56.048 -0.029 0.000 1.135 34 H CB -1.559 28.185 29.762 -0.030 0.000 1.282 34 H HN 0.860 nan 8.280 nan 0.000 0.351 35 E N 0.043 120.257 120.200 0.023 0.000 2.281 35 E HA 0.688 5.083 4.350 0.074 0.000 0.262 35 E C -0.568 176.028 176.600 -0.007 0.000 0.933 35 E CA -1.128 55.272 56.400 0.001 0.000 0.809 35 E CB 3.135 32.820 29.700 -0.026 0.000 1.242 35 E HN -0.015 nan 8.360 nan 0.000 0.418 36 V N 1.616 121.528 119.914 -0.004 0.000 2.623 36 V HA 0.365 4.529 4.120 0.074 0.000 0.304 36 V C -0.574 175.525 176.094 0.009 0.000 1.054 36 V CA -0.779 61.522 62.300 0.002 0.000 0.882 36 V CB 1.759 33.586 31.823 0.007 0.000 1.002 36 V HN 0.543 nan 8.190 nan 0.000 0.424 37 R N 4.574 125.084 120.500 0.016 0.000 2.312 37 R HA 0.760 5.144 4.340 0.074 0.000 0.311 37 R C -1.248 175.092 176.300 0.068 0.000 1.004 37 R CA -0.372 55.755 56.100 0.045 0.000 0.902 37 R CB 0.955 31.279 30.300 0.039 0.000 1.073 37 R HN 0.725 nan 8.270 nan 0.000 0.457 38 I N 3.708 124.321 120.570 0.072 0.000 2.465 38 I HA 0.277 4.491 4.170 0.074 0.000 0.291 38 I C -0.360 175.702 176.117 -0.092 0.000 1.014 38 I CA -0.910 60.392 61.300 0.003 0.000 1.093 38 I CB 2.090 40.070 38.000 -0.034 0.000 1.267 38 I HN 0.486 nan 8.210 nan 0.000 0.431 39 K N 6.307 126.571 120.400 -0.226 0.000 2.285 39 K HA 0.362 4.726 4.320 0.074 0.000 0.286 39 K C -0.424 175.844 176.600 -0.552 0.000 1.072 39 K CA -0.651 55.245 56.287 -0.650 0.000 0.913 39 K CB 0.790 32.972 32.500 -0.530 0.000 1.067 39 K HN 0.480 nan 8.250 nan 0.000 0.479 40 M N 4.147 123.282 119.600 -0.774 0.000 2.245 40 M HA -0.011 4.514 4.480 0.074 0.000 0.344 40 M C 0.227 176.110 176.300 -0.695 0.000 1.170 40 M CA 0.373 55.178 55.300 -0.824 0.000 1.135 40 M CB 1.384 33.139 32.600 -1.409 0.000 1.574 40 M HN 0.545 nan 8.290 nan 0.000 0.452 41 V N 2.327 122.074 119.914 -0.278 0.000 3.151 41 V HA 0.557 4.721 4.120 0.074 0.000 0.241 41 V C 0.165 176.410 176.094 0.253 0.000 1.173 41 V CA 0.747 63.044 62.300 -0.006 0.000 1.154 41 V CB 0.283 32.091 31.823 -0.025 0.000 0.898 41 V HN 0.903 nan 8.190 nan 0.000 0.473 42 A N -0.968 121.983 122.820 0.218 0.000 2.589 42 A HA 0.731 5.095 4.320 0.074 0.000 0.296 42 A C -0.766 176.967 177.584 0.249 0.000 1.062 42 A CA -0.061 52.133 52.037 0.262 0.000 0.686 42 A CB 2.034 21.100 19.000 0.111 0.000 1.282 42 A HN 0.016 nan 8.150 nan 0.000 0.404 43 T N 0.241 114.949 114.554 0.257 0.000 2.952 43 T HA 0.634 5.028 4.350 0.074 0.000 0.305 43 T C 0.121 174.920 174.700 0.165 0.000 1.064 43 T CA 0.366 62.609 62.100 0.239 0.000 1.008 43 T CB 1.140 70.252 68.868 0.406 0.000 1.078 43 T HN 1.734 nan 8.240 nan 0.000 0.459 44 G N 3.153 112.018 108.800 0.109 0.000 2.448 44 G HA2 0.621 4.625 3.960 0.074 0.000 0.285 44 G HA3 0.621 4.625 3.960 0.074 0.000 0.285 44 G C -0.405 174.540 174.900 0.074 0.000 1.176 44 G CA -0.671 44.458 45.100 0.049 0.000 0.852 44 G HN 0.841 nan 8.290 nan 0.000 0.530 45 I N 1.010 121.560 120.570 -0.034 0.000 2.297 45 I HA 0.204 4.418 4.170 0.074 0.000 0.291 45 I C 0.260 176.289 176.117 -0.146 0.000 1.033 45 I CA -0.395 60.825 61.300 -0.134 0.000 1.253 45 I CB 1.033 38.732 38.000 -0.502 0.000 1.396 45 I HN 0.357 nan 8.210 nan 0.000 0.476 46 C N 6.521 125.792 119.300 -0.049 0.000 2.391 46 C HA 0.324 4.828 4.460 0.074 0.000 0.339 46 C C 2.114 177.107 174.990 0.005 0.000 1.205 46 C CA -0.618 58.392 59.018 -0.012 0.000 1.937 46 C CB 1.412 29.160 27.740 0.014 0.000 2.341 46 C HN 0.965 nan 8.230 nan 0.000 0.516 47 R N 1.709 122.176 120.500 -0.055 0.000 2.119 47 R HA -0.133 4.252 4.340 0.074 0.000 0.246 47 R C 2.158 178.236 176.300 -0.371 0.000 1.146 47 R CA 2.453 58.437 56.100 -0.193 0.000 0.962 47 R CB -0.204 29.993 30.300 -0.172 0.000 0.863 47 R HN 0.877 nan 8.270 nan 0.000 0.442 48 S N 0.575 116.202 115.700 -0.123 0.000 2.399 48 S HA -0.121 4.393 4.470 0.074 0.000 0.231 48 S C 1.161 175.826 174.600 0.109 0.000 1.022 48 S CA 1.321 59.507 58.200 -0.023 0.000 0.983 48 S CB -0.188 63.023 63.200 0.019 0.000 0.803 48 S HN 0.416 nan 8.310 nan 0.000 0.480 49 D N 1.208 121.758 120.400 0.250 0.000 2.144 49 D HA -0.121 4.563 4.640 0.074 0.000 0.199 49 D C 1.584 178.102 176.300 0.363 0.000 0.984 49 D CA 1.087 55.272 54.000 0.308 0.000 0.834 49 D CB -0.385 40.767 40.800 0.588 0.000 0.955 49 D HN 0.332 nan 8.370 nan 0.000 0.465 50 D N 0.014 120.646 120.400 0.387 0.000 2.144 50 D HA -0.126 4.558 4.640 0.074 0.000 0.200 50 D C 1.803 178.217 176.300 0.189 0.000 0.978 50 D CA 0.987 55.187 54.000 0.333 0.000 0.833 50 D CB -0.068 40.876 40.800 0.240 0.000 0.961 50 D HN 0.386 nan 8.370 nan 0.000 0.470 51 H N -1.243 117.907 119.070 0.133 0.000 2.421 51 H HA -0.050 4.550 4.556 0.073 0.000 0.298 51 H C 2.136 177.477 175.328 0.022 0.000 1.087 51 H CA 0.730 56.820 56.048 0.069 0.000 1.330 51 H CB 0.362 30.166 29.762 0.069 0.000 1.388 51 H HN 0.043 nan 8.280 nan 0.000 0.526 52 V N 0.392 120.362 119.914 0.093 0.000 2.295 52 V HA -0.243 3.921 4.120 0.074 0.000 0.246 52 V C 2.430 178.488 176.094 -0.060 0.000 1.049 52 V CA 1.466 63.739 62.300 -0.045 0.000 1.024 52 V CB -0.433 31.228 31.823 -0.271 0.000 0.648 52 V HN 0.264 nan 8.190 nan 0.000 0.447 53 V N 0.132 120.004 119.914 -0.070 0.000 2.287 53 V HA -0.262 3.902 4.120 0.074 0.000 0.248 53 V C 2.474 178.526 176.094 -0.071 0.000 1.053 53 V CA 2.454 64.663 62.300 -0.152 0.000 1.027 53 V CB -0.860 30.830 31.823 -0.221 0.000 0.646 53 V HN 0.576 nan 8.190 nan 0.000 0.447 54 S N -0.451 115.255 115.700 0.010 0.000 2.474 54 S HA 0.117 4.631 4.470 0.074 0.000 0.235 54 S C 1.711 176.315 174.600 0.007 0.000 0.997 54 S CA 0.977 59.191 58.200 0.024 0.000 0.949 54 S CB 0.040 63.288 63.200 0.079 0.000 0.766 54 S HN 1.026 nan 8.310 nan 0.000 0.517 55 G N 1.014 109.816 108.800 0.003 0.000 2.157 55 G HA2 -0.321 3.683 3.960 0.074 0.000 0.248 55 G HA3 -0.321 3.683 3.960 0.074 0.000 0.248 55 G C 0.897 175.799 174.900 0.004 0.000 0.979 55 G CA 0.975 46.073 45.100 -0.003 0.000 0.650 55 G HN 0.666 nan 8.290 nan 0.000 0.529 56 T N -2.157 112.404 114.554 0.012 0.000 3.009 56 T HA 0.395 4.789 4.350 0.074 0.000 0.258 56 T C 1.262 175.954 174.700 -0.014 0.000 1.063 56 T CA 0.626 62.712 62.100 -0.023 0.000 1.139 56 T CB 0.386 69.204 68.868 -0.084 0.000 0.890 56 T HN 0.467 nan 8.240 nan 0.000 0.471 57 L N 3.313 124.565 121.223 0.048 0.000 2.259 57 L HA 0.452 4.836 4.340 0.074 0.000 0.288 57 L C -0.902 176.011 176.870 0.072 0.000 1.051 57 L CA -0.730 54.160 54.840 0.083 0.000 0.824 57 L CB 1.101 43.265 42.059 0.174 0.000 1.206 57 L HN 0.079 nan 8.230 nan 0.000 0.429 58 V N 4.207 124.152 119.914 0.052 0.000 2.455 58 V HA 0.292 4.457 4.120 0.074 0.000 0.273 58 V C 0.413 176.541 176.094 0.056 0.000 1.045 58 V CA 0.139 62.460 62.300 0.036 0.000 0.976 58 V CB 1.132 32.966 31.823 0.019 0.000 0.993 58 V HN 0.782 nan 8.190 nan 0.000 0.475 59 T N 6.156 120.736 114.554 0.044 0.000 2.894 59 T HA 0.514 4.908 4.350 0.074 0.000 0.309 59 T C -2.907 171.767 174.700 -0.044 0.000 1.208 59 T CA -1.419 60.713 62.100 0.054 0.000 1.016 59 T CB 2.157 71.146 68.868 0.202 0.000 1.192 59 T HN 0.412 nan 8.240 nan 0.000 0.491 60 P HA 0.312 nan 4.420 nan 0.000 0.265 60 P C -0.873 176.245 177.300 -0.304 0.000 1.193 60 P CA -0.060 62.803 63.100 -0.395 0.000 0.765 60 P CB 0.306 31.432 31.700 -0.956 0.000 0.823 61 L N 4.809 125.969 121.223 -0.106 0.000 2.322 61 L HA 0.569 4.953 4.340 0.074 0.000 0.269 61 L C -1.908 175.105 176.870 0.239 0.000 1.012 61 L CA -2.336 52.543 54.840 0.065 0.000 0.815 61 L CB 1.605 43.684 42.059 0.033 0.000 1.295 61 L HN 0.258 nan 8.230 nan 0.000 0.438 62 P HA 0.209 nan 4.420 nan 0.000 0.274 62 P C -1.095 176.249 177.300 0.072 0.000 1.237 62 P CA -0.207 62.943 63.100 0.083 0.000 0.793 62 P CB 2.175 33.871 31.700 -0.006 0.000 0.977 63 V N 2.000 121.870 119.914 -0.073 0.000 3.012 63 V HA 0.387 4.551 4.120 0.074 0.000 0.307 63 V C -0.765 175.253 176.094 -0.127 0.000 1.166 63 V CA -1.036 61.249 62.300 -0.025 0.000 0.974 63 V CB 2.152 33.985 31.823 0.017 0.000 1.040 63 V HN 0.342 nan 8.190 nan 0.000 0.428 64 I N 6.005 126.480 120.570 -0.158 0.000 2.287 64 I HA 0.543 4.758 4.170 0.074 0.000 0.290 64 I C 0.829 176.917 176.117 -0.048 0.000 1.069 64 I CA 0.020 61.211 61.300 -0.181 0.000 1.237 64 I CB 1.199 38.871 38.000 -0.546 0.000 1.418 64 I HN 0.815 nan 8.210 nan 0.000 0.481 65 A N 4.989 127.786 122.820 -0.038 0.000 2.445 65 A HA 0.849 5.213 4.320 0.074 0.000 0.270 65 A C 0.615 177.809 177.584 -0.649 0.000 1.495 65 A CA 0.176 52.045 52.037 -0.280 0.000 0.840 65 A CB -0.075 18.714 19.000 -0.352 0.000 1.472 65 A HN 0.976 nan 8.150 nan 0.000 0.541 66 G N -1.770 106.427 108.800 -1.005 0.000 3.190 66 G HA2 0.208 4.212 3.960 0.074 0.000 0.686 66 G HA3 0.208 4.212 3.960 0.074 0.000 0.686 66 G C -0.257 174.578 174.900 -0.109 0.000 1.033 66 G CA 0.354 44.717 45.100 -1.228 0.000 0.797 66 G HN 2.185 nan 8.290 nan 0.000 0.567 67 H N 0.219 119.224 119.070 -0.108 0.000 3.650 67 H HA 0.318 4.917 4.556 0.072 0.000 0.260 67 H C 0.172 175.549 175.328 0.081 0.000 1.194 67 H CA 0.505 56.560 56.048 0.010 0.000 1.135 67 H CB 0.871 30.589 29.762 -0.073 0.000 1.612 67 H HN 0.625 nan 8.280 nan 0.000 0.703 68 E N 1.527 121.578 120.200 -0.248 0.000 2.207 68 E HA 0.633 5.027 4.350 0.074 0.000 0.250 68 E C -1.271 175.334 176.600 0.009 0.000 0.890 68 E CA -0.613 55.727 56.400 -0.099 0.000 0.749 68 E CB 1.000 30.581 29.700 -0.198 0.000 1.193 68 E HN 0.487 nan 8.360 nan 0.000 0.423 69 A N 2.634 125.485 122.820 0.051 0.000 2.564 69 A HA 0.895 5.259 4.320 0.074 0.000 0.291 69 A C -1.675 175.930 177.584 0.035 0.000 1.102 69 A CA -0.204 51.867 52.037 0.057 0.000 0.660 69 A CB 1.529 20.568 19.000 0.065 0.000 1.283 69 A HN 0.613 nan 8.150 nan 0.000 0.430 70 A N -0.843 121.987 122.820 0.018 0.000 2.515 70 A HA 0.982 5.346 4.320 0.074 0.000 0.298 70 A C -0.057 177.499 177.584 -0.047 0.000 1.059 70 A CA 0.080 52.111 52.037 -0.010 0.000 0.698 70 A CB 1.497 20.491 19.000 -0.010 0.000 1.289 70 A HN 2.559 nan 8.150 nan 0.000 0.404 71 G N -0.154 108.608 108.800 -0.063 0.000 2.706 71 G HA2 0.588 4.592 3.960 0.074 0.000 0.307 71 G HA3 0.588 4.592 3.960 0.074 0.000 0.307 71 G C -1.692 173.160 174.900 -0.079 0.000 1.307 71 G CA -0.487 44.547 45.100 -0.110 0.000 0.790 71 G HN 0.643 nan 8.290 nan 0.000 0.503 72 I N 0.968 121.480 120.570 -0.097 0.000 2.545 72 I HA 0.325 4.540 4.170 0.074 0.000 0.292 72 I C 0.065 176.155 176.117 -0.044 0.000 1.040 72 I CA -0.690 60.575 61.300 -0.058 0.000 1.068 72 I CB 1.823 39.793 38.000 -0.050 0.000 1.251 72 I HN 0.149 nan 8.210 nan 0.000 0.424 73 V N 6.181 126.084 119.914 -0.018 0.000 2.485 73 V HA -0.012 4.152 4.120 0.074 0.000 0.287 73 V C 1.478 177.584 176.094 0.019 0.000 1.022 73 V CA 0.266 62.567 62.300 0.001 0.000 1.067 73 V CB 0.667 32.491 31.823 0.002 0.000 0.967 73 V HN 0.817 nan 8.190 nan 0.000 0.479 74 E N 3.742 123.972 120.200 0.049 0.000 2.060 74 E HA -0.014 4.381 4.350 0.074 0.000 0.189 74 E C 0.761 177.387 176.600 0.043 0.000 0.974 74 E CA 1.187 57.635 56.400 0.080 0.000 0.808 74 E CB 0.662 30.475 29.700 0.188 0.000 0.768 74 E HN 0.825 nan 8.360 nan 0.000 0.453 75 S N -0.335 115.383 115.700 0.030 0.000 2.588 75 S HA 0.569 5.084 4.470 0.074 0.000 0.269 75 S C -0.413 174.187 174.600 -0.000 0.000 1.157 75 S CA -0.907 57.298 58.200 0.008 0.000 0.824 75 S CB 1.073 64.271 63.200 -0.004 0.000 1.126 75 S HN 0.248 nan 8.310 nan 0.000 0.464 76 I N -0.486 120.078 120.570 -0.011 0.000 2.569 76 I HA 0.904 5.118 4.170 0.074 0.000 0.296 76 I C 0.497 176.593 176.117 -0.035 0.000 1.028 76 I CA -1.046 60.243 61.300 -0.018 0.000 1.082 76 I CB 1.490 39.481 38.000 -0.014 0.000 1.264 76 I HN 0.852 nan 8.210 nan 0.000 0.429 77 G N 3.327 112.099 108.800 -0.046 0.000 2.616 77 G HA2 0.248 4.252 3.960 0.074 0.000 0.268 77 G HA3 0.248 4.252 3.960 0.074 0.000 0.268 77 G C -0.375 174.459 174.900 -0.111 0.000 1.213 77 G CA -0.651 44.404 45.100 -0.075 0.000 0.926 77 G HN 0.811 nan 8.290 nan 0.000 0.523 78 E N -0.550 119.563 120.200 -0.145 0.000 2.502 78 E HA 0.280 4.674 4.350 0.074 0.000 0.261 78 E C 1.231 177.648 176.600 -0.306 0.000 0.974 78 E CA 1.100 57.393 56.400 -0.179 0.000 0.936 78 E CB 0.419 30.016 29.700 -0.171 0.000 0.926 78 E HN 0.957 nan 8.360 nan 0.000 0.459 79 G N 1.922 110.601 108.800 -0.201 0.000 2.184 79 G HA2 -0.295 3.709 3.960 0.074 0.000 0.264 79 G HA3 -0.295 3.709 3.960 0.074 0.000 0.264 79 G C 0.337 175.222 174.900 -0.025 0.000 0.975 79 G CA 0.134 45.137 45.100 -0.162 0.000 0.642 79 G HN 0.427 nan 8.290 nan 0.000 0.536 80 V N 1.620 121.512 119.914 -0.036 0.000 2.521 80 V HA 0.461 4.625 4.120 0.074 0.000 0.286 80 V C 1.633 177.744 176.094 0.029 0.000 1.034 80 V CA 1.347 63.668 62.300 0.036 0.000 1.045 80 V CB 1.226 33.054 31.823 0.008 0.000 0.974 80 V HN 0.767 nan 8.190 nan 0.000 0.480 81 T N -0.925 113.655 114.554 0.043 0.000 2.959 81 T HA -0.036 4.358 4.350 0.074 0.000 0.254 81 T C 1.360 176.072 174.700 0.020 0.000 1.003 81 T CA 0.558 62.675 62.100 0.027 0.000 0.950 81 T CB 0.182 69.068 68.868 0.031 0.000 1.090 81 T HN 0.687 nan 8.240 nan 0.000 0.503 82 T N 0.698 115.264 114.554 0.021 0.000 3.044 82 T HA 0.439 4.833 4.350 0.074 0.000 0.250 82 T C 0.589 175.295 174.700 0.011 0.000 1.081 82 T CA 0.377 62.486 62.100 0.014 0.000 1.040 82 T CB -0.245 68.631 68.868 0.013 0.000 0.962 82 T HN 0.657 nan 8.240 nan 0.000 0.506 83 V N -2.134 117.787 119.914 0.010 0.000 3.159 83 V HA 0.820 4.984 4.120 0.074 0.000 0.308 83 V C -1.446 174.651 176.094 0.005 0.000 1.190 83 V CA -1.651 60.653 62.300 0.006 0.000 1.037 83 V CB 2.327 34.153 31.823 0.005 0.000 1.060 83 V HN 0.207 nan 8.190 nan 0.000 0.437 84 R N 1.110 121.611 120.500 0.003 0.000 2.740 84 R HA 0.601 4.986 4.340 0.074 0.000 0.273 84 R C -3.024 173.277 176.300 0.002 0.000 0.998 84 R CA -2.050 54.051 56.100 0.001 0.000 0.900 84 R CB 2.565 32.866 30.300 0.001 0.000 1.223 84 R HN 0.522 nan 8.270 nan 0.000 0.466 85 P HA -0.070 nan 4.420 nan 0.000 0.263 85 P C 0.553 177.855 177.300 0.004 0.000 1.175 85 P CA 1.445 64.548 63.100 0.005 0.000 0.761 85 P CB 0.468 32.171 31.700 0.005 0.000 0.794 86 G N 1.874 110.677 108.800 0.004 0.000 2.217 86 G HA2 -0.202 3.802 3.960 0.074 0.000 0.246 86 G HA3 -0.202 3.802 3.960 0.074 0.000 0.246 86 G C 0.005 174.903 174.900 -0.002 0.000 0.990 86 G CA -0.242 44.859 45.100 0.001 0.000 0.627 86 G HN 0.503 nan 8.290 nan 0.000 0.522 87 D N 1.440 121.839 120.400 -0.002 0.000 2.382 87 D HA 0.397 5.081 4.640 0.074 0.000 0.245 87 D C 0.825 177.120 176.300 -0.008 0.000 1.120 87 D CA 0.268 54.266 54.000 -0.004 0.000 0.890 87 D CB 0.695 41.494 40.800 -0.001 0.000 1.201 87 D HN 0.350 nan 8.370 nan 0.000 0.433 88 K N 0.632 121.027 120.400 -0.008 0.000 2.270 88 K HA 0.409 4.773 4.320 0.074 0.000 0.276 88 K C -0.180 176.415 176.600 -0.009 0.000 1.023 88 K CA -0.532 55.748 56.287 -0.012 0.000 0.955 88 K CB 1.037 33.532 32.500 -0.009 0.000 0.975 88 K HN 0.282 nan 8.250 nan 0.000 0.471 89 V N -0.200 119.706 119.914 -0.014 0.000 3.147 89 V HA 0.598 4.762 4.120 0.074 0.000 0.306 89 V C -0.905 175.186 176.094 -0.006 0.000 1.209 89 V CA -1.102 61.193 62.300 -0.008 0.000 1.023 89 V CB 1.798 33.616 31.823 -0.009 0.000 1.059 89 V HN 0.644 nan 8.190 nan 0.000 0.435 90 I N 2.723 123.295 120.570 0.004 0.000 2.439 90 I HA 0.514 4.728 4.170 0.074 0.000 0.285 90 I C -2.644 173.480 176.117 0.011 0.000 1.021 90 I CA -2.090 59.220 61.300 0.016 0.000 1.091 90 I CB 2.841 40.863 38.000 0.037 0.000 1.242 90 I HN 0.501 nan 8.210 nan 0.000 0.439 91 P HA 0.168 nan 4.420 nan 0.000 0.268 91 P C -1.007 176.286 177.300 -0.012 0.000 1.205 91 P CA -0.049 63.058 63.100 0.012 0.000 0.771 91 P CB 0.494 32.218 31.700 0.040 0.000 0.858 92 L N 4.000 125.184 121.223 -0.065 0.000 2.295 92 L HA 0.349 4.733 4.340 0.074 0.000 0.281 92 L C 1.300 178.044 176.870 -0.209 0.000 1.018 92 L CA -0.578 54.133 54.840 -0.215 0.000 0.841 92 L CB 0.423 42.350 42.059 -0.221 0.000 1.218 92 L HN 0.436 nan 8.230 nan 0.000 0.424 93 F N 0.197 120.018 119.950 -0.214 0.000 2.407 93 F HA 0.054 4.626 4.527 0.074 0.000 0.299 93 F C 0.809 176.504 175.800 -0.175 0.000 1.097 93 F CA 0.019 57.913 58.000 -0.176 0.000 1.422 93 F CB -0.395 38.523 39.000 -0.136 0.000 1.067 93 F HN 0.242 nan 8.300 nan 0.000 0.539 94 T N 4.339 118.383 114.554 -0.849 0.000 2.770 94 T HA 0.366 4.760 4.350 0.074 0.000 0.297 94 T C -2.517 171.992 174.700 -0.319 0.000 0.997 94 T CA -1.501 60.330 62.100 -0.450 0.000 0.949 94 T CB 1.374 69.954 68.868 -0.479 0.000 0.941 94 T HN -0.099 nan 8.240 nan 0.000 0.457 95 P HA 0.214 nan 4.420 nan 0.000 0.274 95 P C -0.650 176.593 177.300 -0.095 0.000 1.256 95 P CA -0.578 62.444 63.100 -0.130 0.000 0.795 95 P CB 0.609 32.245 31.700 -0.106 0.000 1.038 96 Q N 0.513 120.274 119.800 -0.066 0.000 2.771 96 Q HA 0.229 4.613 4.340 0.074 0.000 0.247 96 Q C 0.678 176.657 176.000 -0.036 0.000 0.986 96 Q CA -0.460 55.323 55.803 -0.033 0.000 0.713 96 Q CB -0.018 28.718 28.738 -0.003 0.000 1.241 96 Q HN 0.651 nan 8.270 nan 0.000 0.488 97 C N 0.979 120.251 119.300 -0.047 0.000 2.435 97 C HA 0.277 4.781 4.460 0.074 0.000 0.279 97 C C 1.704 176.671 174.990 -0.038 0.000 1.321 97 C CA 0.977 59.964 59.018 -0.051 0.000 1.752 97 C CB -1.064 26.638 27.740 -0.064 0.000 1.959 97 C HN 1.053 nan 8.230 nan 0.000 0.500 98 G N 0.473 109.259 108.800 -0.023 0.000 2.205 98 G HA2 -0.280 3.724 3.960 0.074 0.000 0.261 98 G HA3 -0.280 3.724 3.960 0.074 0.000 0.261 98 G C 0.905 175.797 174.900 -0.013 0.000 0.980 98 G CA 0.793 45.886 45.100 -0.011 0.000 0.632 98 G HN 0.635 nan 8.290 nan 0.000 0.533 99 K N -0.586 119.800 120.400 -0.023 0.000 2.436 99 K HA 0.250 4.614 4.320 0.074 0.000 0.198 99 K C 1.801 178.390 176.600 -0.019 0.000 1.174 99 K CA 0.534 56.807 56.287 -0.023 0.000 0.951 99 K CB 0.485 32.963 32.500 -0.036 0.000 1.040 99 K HN 0.701 nan 8.250 nan 0.000 0.536 100 C N 1.744 121.030 119.300 -0.023 0.000 2.563 100 C HA 0.259 4.763 4.460 0.074 0.000 0.358 100 C C 1.952 176.941 174.990 -0.001 0.000 1.336 100 C CA -0.790 58.214 59.018 -0.023 0.000 2.454 100 C CB 0.847 28.561 27.740 -0.044 0.000 2.448 100 C HN 0.550 nan 8.230 nan 0.000 0.670 101 R N 1.201 121.703 120.500 0.004 0.000 2.159 101 R HA -0.053 4.331 4.340 0.074 0.000 0.237 101 R C 1.356 177.693 176.300 0.062 0.000 1.131 101 R CA 1.808 57.927 56.100 0.033 0.000 0.982 101 R CB -0.926 29.391 30.300 0.029 0.000 0.868 101 R HN 0.625 nan 8.270 nan 0.000 0.453 102 V N 0.816 120.747 119.914 0.028 0.000 2.323 102 V HA -0.226 3.938 4.120 0.074 0.000 0.244 102 V C 2.569 178.707 176.094 0.073 0.000 1.041 102 V CA 1.524 63.847 62.300 0.039 0.000 1.025 102 V CB -0.428 31.394 31.823 -0.002 0.000 0.656 102 V HN 0.520 nan 8.190 nan 0.000 0.451 103 C N -0.089 119.235 119.300 0.040 0.000 2.422 103 C HA -0.078 4.426 4.460 0.074 0.000 0.279 103 C C 2.582 177.608 174.990 0.059 0.000 1.305 103 C CA 0.573 59.617 59.018 0.045 0.000 1.757 103 C CB -0.931 26.818 27.740 0.014 0.000 1.962 103 C HN 0.440 nan 8.230 nan 0.000 0.499 104 K N 0.033 120.469 120.400 0.060 0.000 2.459 104 K HA 0.035 4.400 4.320 0.074 0.000 0.193 104 K C 0.641 177.284 176.600 0.071 0.000 1.030 104 K CA 0.361 56.678 56.287 0.051 0.000 1.026 104 K CB -0.414 32.105 32.500 0.032 0.000 0.809 104 K HN 0.621 nan 8.250 nan 0.000 0.504 105 H N 2.035 121.115 119.070 0.017 0.000 2.527 105 H HA 0.089 4.689 4.556 0.074 0.000 0.321 105 H C -1.775 173.569 175.328 0.027 0.000 1.087 105 H CA -1.835 54.225 56.048 0.021 0.000 1.337 105 H CB 1.838 31.614 29.762 0.023 0.000 1.440 105 H HN -0.189 nan 8.280 nan 0.000 0.490 106 P HA -0.117 nan 4.420 nan 0.000 0.219 106 P C 0.709 178.108 177.300 0.165 0.000 1.146 106 P CA 1.123 64.239 63.100 0.025 0.000 0.808 106 P CB 0.602 32.262 31.700 -0.068 0.000 0.779 107 E N -0.921 119.518 120.200 0.398 0.000 2.526 107 E HA 0.179 4.573 4.350 0.074 0.000 0.208 107 E C 1.076 177.766 176.600 0.149 0.000 0.997 107 E CA 0.004 56.548 56.400 0.241 0.000 0.961 107 E CB 0.533 30.356 29.700 0.205 0.000 1.030 107 E HN 0.129 nan 8.360 nan 0.000 0.483 108 G N 1.850 110.748 108.800 0.164 0.000 2.448 108 G HA2 0.208 4.212 3.960 0.074 0.000 0.285 108 G HA3 0.208 4.212 3.960 0.074 0.000 0.285 108 G C 0.530 175.491 174.900 0.101 0.000 1.176 108 G CA -0.273 44.854 45.100 0.045 0.000 0.852 108 G HN 0.133 nan 8.290 nan 0.000 0.530 109 N N -0.166 118.604 118.700 0.117 0.000 2.011 109 N HA 0.001 4.785 4.740 0.074 0.000 0.228 109 N C -0.243 175.384 175.510 0.196 0.000 1.378 109 N CA -0.392 52.747 53.050 0.148 0.000 0.852 109 N CB 0.286 38.876 38.487 0.171 0.000 1.111 109 N HN 0.293 nan 8.380 nan 0.000 0.497 110 F N 3.692 123.644 119.950 0.004 0.000 2.626 110 F HA 0.346 4.916 4.527 0.073 0.000 0.353 110 F C 0.567 176.355 175.800 -0.020 0.000 1.230 110 F CA -1.729 56.266 58.000 -0.009 0.000 1.298 110 F CB -0.815 38.181 39.000 -0.006 0.000 1.670 110 F HN 0.142 nan 8.300 nan 0.000 0.633 111 C N 5.687 124.928 119.300 -0.098 0.000 2.563 111 C HA -0.019 4.485 4.460 0.074 0.000 0.411 111 C C 2.047 176.842 174.990 -0.325 0.000 1.386 111 C CA -0.310 58.610 59.018 -0.164 0.000 1.703 111 C CB -0.761 26.915 27.740 -0.107 0.000 2.596 111 C HN 0.875 nan 8.230 nan 0.000 0.605 112 L N 4.359 125.436 121.223 -0.243 0.000 2.450 112 L HA -0.061 4.323 4.340 0.074 0.000 0.224 112 L C 2.149 178.889 176.870 -0.216 0.000 1.149 112 L CA 1.056 55.746 54.840 -0.250 0.000 0.816 112 L CB -0.516 41.453 42.059 -0.151 0.000 0.932 112 L HN 0.713 nan 8.230 nan 0.000 0.449 113 K N 0.825 121.116 120.400 -0.182 0.000 2.487 113 K HA 0.017 4.382 4.320 0.074 0.000 0.192 113 K C 0.313 176.819 176.600 -0.156 0.000 1.027 113 K CA -0.061 56.139 56.287 -0.144 0.000 1.054 113 K CB -0.868 31.566 32.500 -0.110 0.000 0.824 113 K HN 0.534 nan 8.250 nan 0.000 0.510 114 N N 0.568 119.129 118.700 -0.233 0.000 2.416 114 N HA -0.083 4.702 4.740 0.074 0.000 0.246 114 N C 0.074 175.512 175.510 -0.120 0.000 1.260 114 N CA 0.014 52.949 53.050 -0.190 0.000 0.897 114 N CB 0.565 38.865 38.487 -0.312 0.000 1.110 114 N HN -0.222 nan 8.380 nan 0.000 0.439 115 D N 0.040 120.405 120.400 -0.058 0.000 2.463 115 D HA 0.100 4.785 4.640 0.074 0.000 0.224 115 D C 0.533 176.830 176.300 -0.005 0.000 1.174 115 D CA -0.246 53.734 54.000 -0.035 0.000 0.829 115 D CB -0.003 40.777 40.800 -0.034 0.000 0.993 115 D HN 0.539 nan 8.370 nan 0.000 0.497 116 L N -0.592 120.661 121.223 0.051 0.000 2.221 116 L HA 0.203 4.588 4.340 0.074 0.000 0.202 116 L C 1.944 178.898 176.870 0.140 0.000 1.074 116 L CA 1.262 56.173 54.840 0.118 0.000 0.795 116 L CB -0.497 41.724 42.059 0.270 0.000 0.960 116 L HN -0.111 nan 8.230 nan 0.000 0.458 117 S N -0.324 115.471 115.700 0.158 0.000 2.355 117 S HA 0.046 4.560 4.470 0.074 0.000 0.222 117 S C 1.005 175.645 174.600 0.066 0.000 1.031 117 S CA 1.243 59.525 58.200 0.137 0.000 0.993 117 S CB -0.144 63.124 63.200 0.113 0.000 0.859 117 S HN 0.324 nan 8.310 nan 0.000 0.453 118 M N 1.677 121.298 119.600 0.035 0.000 2.126 118 M HA 0.314 4.838 4.480 0.074 0.000 0.217 118 M C -3.064 173.247 176.300 0.019 0.000 0.873 118 M CA -1.551 53.762 55.300 0.022 0.000 0.707 118 M CB 1.414 34.020 32.600 0.009 0.000 1.515 118 M HN -0.136 nan 8.290 nan 0.000 0.369 119 P HA 0.188 nan 4.420 nan 0.000 0.267 119 P C 0.237 177.553 177.300 0.026 0.000 1.209 119 P CA 0.087 63.207 63.100 0.033 0.000 0.763 119 P CB 0.833 32.567 31.700 0.058 0.000 0.816 120 R N 2.278 122.800 120.500 0.036 0.000 2.206 120 R HA 0.167 4.551 4.340 0.074 0.000 0.198 120 R C 1.126 177.489 176.300 0.105 0.000 0.986 120 R CA 0.582 56.714 56.100 0.053 0.000 1.029 120 R CB -0.079 30.252 30.300 0.052 0.000 0.966 120 R HN 0.793 nan 8.270 nan 0.000 0.487 121 G N 2.254 111.134 108.800 0.133 0.000 2.246 121 G HA2 -0.286 3.718 3.960 0.074 0.000 0.273 121 G HA3 -0.286 3.718 3.960 0.074 0.000 0.273 121 G C 0.119 175.248 174.900 0.382 0.000 1.055 121 G CA 0.808 46.068 45.100 0.266 0.000 0.851 121 G HN 0.467 nan 8.290 nan 0.000 0.500 122 T N -3.538 111.135 114.554 0.199 0.000 2.831 122 T HA 0.801 5.195 4.350 0.074 0.000 0.287 122 T C 0.768 175.361 174.700 -0.178 0.000 1.070 122 T CA -1.116 61.024 62.100 0.066 0.000 1.010 122 T CB 1.558 70.460 68.868 0.058 0.000 1.264 122 T HN 0.145 nan 8.240 nan 0.000 0.532 123 M N 1.373 120.747 119.600 -0.377 0.000 2.113 123 M HA 0.184 4.708 4.480 0.074 0.000 0.288 123 M C 1.740 177.954 176.300 -0.143 0.000 1.225 123 M CA -0.127 54.984 55.300 -0.314 0.000 1.148 123 M CB -0.040 32.379 32.600 -0.302 0.000 1.388 123 M HN 0.722 nan 8.290 nan 0.000 0.469 124 Q N 1.062 120.796 119.800 -0.110 0.000 2.234 124 Q HA -0.177 4.208 4.340 0.074 0.000 0.206 124 Q C 1.021 176.988 176.000 -0.055 0.000 0.980 124 Q CA 1.679 57.439 55.803 -0.072 0.000 0.869 124 Q CB -0.433 28.267 28.738 -0.063 0.000 0.912 124 Q HN 0.721 nan 8.270 nan 0.000 0.436 125 D N -1.464 118.901 120.400 -0.057 0.000 2.349 125 D HA 0.046 4.730 4.640 0.074 0.000 0.224 125 D C 1.018 177.301 176.300 -0.028 0.000 1.029 125 D CA 0.787 54.764 54.000 -0.037 0.000 0.879 125 D CB -0.120 40.661 40.800 -0.032 0.000 0.906 125 D HN 0.246 nan 8.370 nan 0.000 0.528 126 G N -0.121 108.660 108.800 -0.031 0.000 2.141 126 G HA2 -0.237 3.768 3.960 0.074 0.000 0.242 126 G HA3 -0.237 3.768 3.960 0.074 0.000 0.242 126 G C 0.398 175.301 174.900 0.005 0.000 0.982 126 G CA 0.653 45.750 45.100 -0.005 0.000 0.662 126 G HN 0.862 nan 8.290 nan 0.000 0.527 127 T N -2.676 111.865 114.554 -0.021 0.000 2.910 127 T HA 0.788 5.182 4.350 0.074 0.000 0.287 127 T C -0.106 174.583 174.700 -0.018 0.000 1.050 127 T CA 0.284 62.379 62.100 -0.008 0.000 1.011 127 T CB 2.213 71.074 68.868 -0.012 0.000 1.195 127 T HN 1.168 nan 8.240 nan 0.000 0.540 128 S N -0.871 114.855 115.700 0.044 0.000 2.501 128 S HA 0.478 4.992 4.470 0.074 0.000 0.301 128 S C 0.573 175.240 174.600 0.111 0.000 1.096 128 S CA -0.932 57.372 58.200 0.174 0.000 1.063 128 S CB 1.020 64.329 63.200 0.182 0.000 1.042 128 S HN 0.647 nan 8.310 nan 0.000 0.494 129 R N 2.021 122.621 120.500 0.166 0.000 2.334 129 R HA 0.226 4.610 4.340 0.074 0.000 0.216 129 R C -0.899 175.228 176.300 -0.288 0.000 0.905 129 R CA 0.250 56.255 56.100 -0.158 0.000 1.064 129 R CB -0.347 29.785 30.300 -0.280 0.000 1.046 129 R HN 0.515 nan 8.270 nan 0.000 0.508 130 F N 0.647 120.618 119.950 0.035 0.000 2.469 130 F HA 0.342 4.918 4.527 0.082 0.000 0.332 130 F C 0.732 176.522 175.800 -0.016 0.000 1.103 130 F CA -0.857 57.121 58.000 -0.036 0.000 0.979 130 F CB 1.792 40.710 39.000 -0.137 0.000 1.137 130 F HN -0.205 nan 8.300 nan 0.000 0.463 131 T N -0.970 113.713 114.554 0.215 0.000 2.909 131 T HA 0.547 4.942 4.350 0.074 0.000 0.299 131 T C -1.381 173.404 174.700 0.142 0.000 1.073 131 T CA -0.887 61.299 62.100 0.143 0.000 0.999 131 T CB 1.454 70.384 68.868 0.103 0.000 1.098 131 T HN 0.781 nan 8.240 nan 0.000 0.477 132 C N 3.847 123.241 119.300 0.157 0.000 2.344 132 C HA 0.654 5.158 4.460 0.074 0.000 0.326 132 C C 0.855 175.964 174.990 0.199 0.000 1.201 132 C CA -0.422 58.714 59.018 0.196 0.000 1.410 132 C CB -1.002 26.907 27.740 0.282 0.000 2.070 132 C HN 1.140 nan 8.230 nan 0.000 0.445 133 R N 4.170 124.754 120.500 0.140 0.000 3.405 133 R HA -0.193 4.192 4.340 0.074 0.000 0.258 133 R C 1.217 177.570 176.300 0.088 0.000 1.030 133 R CA 1.006 57.167 56.100 0.100 0.000 0.691 133 R CB -1.804 28.550 30.300 0.089 0.000 1.093 133 R HN 1.860 nan 8.270 nan 0.000 0.448 134 G N -0.148 108.705 108.800 0.088 0.000 2.189 134 G HA2 -0.421 3.583 3.960 0.074 0.000 0.267 134 G HA3 -0.421 3.583 3.960 0.074 0.000 0.267 134 G C 0.092 175.042 174.900 0.083 0.000 0.975 134 G CA 0.808 45.951 45.100 0.073 0.000 0.644 134 G HN 0.466 nan 8.290 nan 0.000 0.537 135 K N 1.350 121.821 120.400 0.119 0.000 2.227 135 K HA 0.565 4.930 4.320 0.074 0.000 0.280 135 K C -2.346 174.328 176.600 0.123 0.000 1.041 135 K CA -2.182 54.185 56.287 0.134 0.000 0.905 135 K CB 1.340 33.962 32.500 0.203 0.000 1.068 135 K HN 0.013 nan 8.250 nan 0.000 0.470 136 P HA 0.068 nan 4.420 nan 0.000 0.271 136 P C -0.838 176.462 177.300 -0.000 0.000 1.218 136 P CA -0.174 62.946 63.100 0.034 0.000 0.780 136 P CB 0.514 32.203 31.700 -0.018 0.000 0.901 137 I N 2.243 122.811 120.570 -0.003 0.000 2.509 137 I HA 0.281 4.495 4.170 0.074 0.000 0.293 137 I C 0.573 176.677 176.117 -0.022 0.000 1.020 137 I CA -0.787 60.479 61.300 -0.056 0.000 1.088 137 I CB 1.115 39.043 38.000 -0.120 0.000 1.267 137 I HN 0.430 nan 8.210 nan 0.000 0.430 138 H N 4.284 123.415 119.070 0.101 0.000 2.690 138 H HA 0.226 4.825 4.556 0.072 0.000 0.365 138 H C 0.278 175.726 175.328 0.199 0.000 1.142 138 H CA 0.301 56.462 56.048 0.188 0.000 1.417 138 H CB 0.586 30.438 29.762 0.150 0.000 1.446 138 H HN 0.389 nan 8.280 nan 0.000 0.599 139 H N 0.946 120.257 119.070 0.401 0.000 2.544 139 H HA 0.122 4.726 4.556 0.079 0.000 0.365 139 H C -0.722 174.819 175.328 0.357 0.000 1.268 139 H CA -0.023 56.257 56.048 0.387 0.000 1.400 139 H CB 1.028 30.966 29.762 0.293 0.000 1.538 139 H HN 0.387 nan 8.280 nan 0.000 0.597 140 F N 1.337 121.431 119.950 0.239 0.000 2.579 140 F HA 0.186 4.759 4.527 0.078 0.000 0.325 140 F C -0.043 175.826 175.800 0.115 0.000 1.162 140 F CA -0.879 57.194 58.000 0.122 0.000 0.946 140 F CB 0.169 39.195 39.000 0.042 0.000 1.211 140 F HN 0.548 nan 8.300 nan 0.000 0.447 141 L N 6.067 127.040 121.223 -0.416 0.000 3.839 141 L HA -0.284 4.100 4.340 0.074 0.000 0.416 141 L C 1.193 178.006 176.870 -0.097 0.000 1.195 141 L CA 0.922 55.538 54.840 -0.373 0.000 0.946 141 L CB -1.947 39.707 42.059 -0.675 0.000 1.891 141 L HN 1.219 nan 8.230 nan 0.000 0.963 142 G N -0.960 107.848 108.800 0.013 0.000 2.187 142 G HA2 -0.391 3.613 3.960 0.074 0.000 0.261 142 G HA3 -0.391 3.613 3.960 0.074 0.000 0.261 142 G C 0.701 175.660 174.900 0.099 0.000 1.000 142 G CA 1.473 46.602 45.100 0.048 0.000 0.718 142 G HN 0.709 nan 8.290 nan 0.000 0.519 143 T N -4.869 109.770 114.554 0.141 0.000 3.330 143 T HA 0.482 4.876 4.350 0.074 0.000 0.240 143 T C 1.132 175.966 174.700 0.223 0.000 0.988 143 T CA 1.109 63.303 62.100 0.157 0.000 1.253 143 T CB 0.243 69.191 68.868 0.133 0.000 1.163 143 T HN 1.359 nan 8.240 nan 0.000 0.382 144 S N 1.882 117.720 115.700 0.230 0.000 3.578 144 S HA -0.119 4.395 4.470 0.074 0.000 0.449 144 S C 0.799 175.467 174.600 0.113 0.000 0.853 144 S CA 0.678 58.992 58.200 0.189 0.000 1.348 144 S CB -1.714 61.664 63.200 0.296 0.000 0.907 144 S HN 1.121 nan 8.310 nan 0.000 0.627 145 T N -2.378 112.191 114.554 0.026 0.000 3.086 145 T HA 0.281 4.676 4.350 0.074 0.000 0.250 145 T C 0.391 175.222 174.700 0.219 0.000 1.074 145 T CA -0.064 62.070 62.100 0.057 0.000 0.988 145 T CB -0.131 68.766 68.868 0.049 0.000 0.988 145 T HN 0.334 nan 8.240 nan 0.000 0.530 146 F N 2.991 122.997 119.950 0.093 0.000 2.733 146 F HA 0.667 5.236 4.527 0.070 0.000 0.344 146 F C 0.765 176.624 175.800 0.099 0.000 1.179 146 F CA -1.524 56.573 58.000 0.163 0.000 1.316 146 F CB -1.065 37.993 39.000 0.096 0.000 1.577 146 F HN 0.192 nan 8.300 nan 0.000 0.591 147 S N -0.594 115.154 115.700 0.080 0.000 2.537 147 S HA 0.280 4.794 4.470 0.074 0.000 0.270 147 S C 0.638 175.057 174.600 -0.301 0.000 1.142 147 S CA -0.516 57.657 58.200 -0.045 0.000 0.870 147 S CB 1.403 64.599 63.200 -0.007 0.000 1.112 147 S HN 0.370 nan 8.310 nan 0.000 0.466 148 Q N 0.936 120.612 119.800 -0.206 0.000 2.181 148 Q HA -0.028 4.356 4.340 0.074 0.000 0.205 148 Q C -0.660 174.982 176.000 -0.596 0.000 0.980 148 Q CA 1.513 57.065 55.803 -0.419 0.000 0.862 148 Q CB 0.013 28.739 28.738 -0.019 0.000 0.905 148 Q HN 0.651 nan 8.270 nan 0.000 0.429 149 Y N -1.655 118.566 120.300 -0.131 0.000 2.492 149 Y HA 0.426 5.018 4.550 0.069 0.000 0.346 149 Y C -0.151 175.796 175.900 0.079 0.000 0.997 149 Y CA -0.747 57.320 58.100 -0.054 0.000 1.025 149 Y CB 2.470 40.927 38.460 -0.006 0.000 1.263 149 Y HN -0.319 nan 8.280 nan 0.000 0.454 150 T N 1.540 116.218 114.554 0.206 0.000 2.883 150 T HA 0.795 5.189 4.350 0.074 0.000 0.296 150 T C -1.879 172.894 174.700 0.121 0.000 1.117 150 T CA -0.556 61.695 62.100 0.253 0.000 1.006 150 T CB 1.226 70.248 68.868 0.256 0.000 1.191 150 T HN 0.343 nan 8.240 nan 0.000 0.508 151 V N 3.385 123.331 119.914 0.053 0.000 2.531 151 V HA 0.755 4.919 4.120 0.074 0.000 0.301 151 V C -0.110 176.016 176.094 0.053 0.000 1.034 151 V CA -0.661 61.646 62.300 0.012 0.000 0.865 151 V CB 1.353 33.133 31.823 -0.072 0.000 0.995 151 V HN 0.856 nan 8.190 nan 0.000 0.424 152 V N 0.352 120.283 119.914 0.028 0.000 3.001 152 V HA 0.691 4.855 4.120 0.074 0.000 0.314 152 V C -0.488 175.599 176.094 -0.011 0.000 1.099 152 V CA -0.865 61.447 62.300 0.020 0.000 0.989 152 V CB 2.222 34.067 31.823 0.036 0.000 1.040 152 V HN 0.716 nan 8.190 nan 0.000 0.434 153 D N 1.575 121.960 120.400 -0.026 0.000 2.372 153 D HA 0.098 4.782 4.640 0.074 0.000 0.243 153 D C 0.918 177.213 176.300 -0.008 0.000 1.121 153 D CA 0.420 54.407 54.000 -0.021 0.000 0.898 153 D CB 1.987 42.763 40.800 -0.041 0.000 1.202 153 D HN 0.947 nan 8.370 nan 0.000 0.428 154 E N 1.465 121.673 120.200 0.012 0.000 2.160 154 E HA -0.201 4.194 4.350 0.074 0.000 0.195 154 E C 1.963 178.557 176.600 -0.009 0.000 0.991 154 E CA 0.951 57.360 56.400 0.014 0.000 0.810 154 E CB -0.058 29.671 29.700 0.048 0.000 0.742 154 E HN 0.620 nan 8.360 nan 0.000 0.466 155 I N -1.950 118.604 120.570 -0.027 0.000 3.083 155 I HA -0.030 4.184 4.170 0.074 0.000 0.273 155 I C 1.177 177.264 176.117 -0.049 0.000 1.297 155 I CA 0.792 62.067 61.300 -0.042 0.000 1.452 155 I CB 0.256 38.221 38.000 -0.057 0.000 1.078 155 I HN -0.121 nan 8.210 nan 0.000 0.484 156 S N 0.436 116.110 115.700 -0.043 0.000 2.601 156 S HA 0.421 4.935 4.470 0.074 0.000 0.244 156 S C -0.051 174.527 174.600 -0.037 0.000 1.001 156 S CA -0.297 57.872 58.200 -0.052 0.000 0.984 156 S CB 0.573 63.748 63.200 -0.040 0.000 0.842 156 S HN 0.297 nan 8.310 nan 0.000 0.474 157 V N 1.172 121.070 119.914 -0.027 0.000 2.888 157 V HA 0.868 5.032 4.120 0.074 0.000 0.309 157 V C -1.666 174.422 176.094 -0.010 0.000 1.114 157 V CA -0.666 61.625 62.300 -0.015 0.000 0.940 157 V CB 1.959 33.779 31.823 -0.004 0.000 1.021 157 V HN 0.228 nan 8.190 nan 0.000 0.426 158 A N 5.372 128.189 122.820 -0.004 0.000 2.356 158 A HA 0.707 5.071 4.320 0.074 0.000 0.310 158 A C -0.609 176.979 177.584 0.006 0.000 1.075 158 A CA -0.738 51.302 52.037 0.004 0.000 0.746 158 A CB 1.386 20.394 19.000 0.013 0.000 1.221 158 A HN 0.864 nan 8.150 nan 0.000 0.443 159 K N 2.956 123.360 120.400 0.007 0.000 2.298 159 K HA 0.493 4.858 4.320 0.074 0.000 0.280 159 K C -0.420 176.184 176.600 0.008 0.000 1.032 159 K CA -0.103 56.188 56.287 0.006 0.000 0.958 159 K CB 0.234 32.738 32.500 0.005 0.000 0.978 159 K HN 0.725 nan 8.250 nan 0.000 0.472 160 I N -0.619 119.954 120.570 0.006 0.000 3.067 160 I HA 0.349 4.563 4.170 0.074 0.000 0.312 160 I C -0.268 175.853 176.117 0.007 0.000 1.073 160 I CA -1.191 60.114 61.300 0.008 0.000 1.016 160 I CB 1.447 39.452 38.000 0.008 0.000 1.227 160 I HN 0.503 nan 8.210 nan 0.000 0.456 161 D N 2.253 122.659 120.400 0.009 0.000 2.586 161 D HA 0.004 4.688 4.640 0.074 0.000 0.234 161 D C 1.133 177.436 176.300 0.006 0.000 1.132 161 D CA 0.737 54.742 54.000 0.007 0.000 0.860 161 D CB 1.652 42.458 40.800 0.010 0.000 1.159 161 D HN 0.752 nan 8.370 nan 0.000 0.490 162 A N 3.972 126.794 122.820 0.003 0.000 2.070 162 A HA -0.041 4.323 4.320 0.074 0.000 0.220 162 A C 1.884 179.470 177.584 0.003 0.000 1.159 162 A CA 1.615 53.653 52.037 0.001 0.000 0.656 162 A CB -0.131 18.869 19.000 -0.000 0.000 0.800 162 A HN 0.617 nan 8.150 nan 0.000 0.453 163 A N -0.288 122.535 122.820 0.005 0.000 2.278 163 A HA 0.398 4.762 4.320 0.074 0.000 0.212 163 A C 0.953 178.549 177.584 0.020 0.000 1.213 163 A CA 0.189 52.230 52.037 0.006 0.000 0.840 163 A CB -0.340 18.659 19.000 -0.002 0.000 0.866 163 A HN 0.305 nan 8.150 nan 0.000 0.489 164 S N 2.633 118.349 115.700 0.027 0.000 2.549 164 S HA 0.334 4.848 4.470 0.074 0.000 0.283 164 S C -2.531 172.092 174.600 0.038 0.000 1.320 164 S CA -0.646 57.583 58.200 0.048 0.000 1.058 164 S CB 0.392 63.608 63.200 0.026 0.000 0.882 164 S HN 0.365 nan 8.310 nan 0.000 0.498 165 P HA 0.206 nan 4.420 nan 0.000 0.277 165 P C 0.353 177.644 177.300 -0.015 0.000 1.354 165 P CA -0.267 62.855 63.100 0.037 0.000 0.891 165 P CB 0.350 32.102 31.700 0.085 0.000 1.058 166 L N 2.677 123.892 121.223 -0.012 0.000 2.201 166 L HA -0.160 4.225 4.340 0.074 0.000 0.212 166 L C 2.321 179.175 176.870 -0.025 0.000 1.105 166 L CA 1.261 56.086 54.840 -0.024 0.000 0.775 166 L CB -0.663 41.389 42.059 -0.011 0.000 0.913 166 L HN 0.349 nan 8.230 nan 0.000 0.440 167 E N 0.799 120.992 120.200 -0.012 0.000 2.338 167 E HA -0.195 4.199 4.350 0.074 0.000 0.197 167 E C 1.402 177.978 176.600 -0.041 0.000 1.007 167 E CA 0.959 57.355 56.400 -0.007 0.000 0.849 167 E CB -0.078 29.626 29.700 0.006 0.000 0.774 167 E HN 0.562 nan 8.360 nan 0.000 0.506 168 K N 0.619 120.964 120.400 -0.092 0.000 2.286 168 K HA 0.062 4.426 4.320 0.074 0.000 0.203 168 K C 2.267 178.688 176.600 -0.298 0.000 1.078 168 K CA 0.893 57.067 56.287 -0.188 0.000 0.957 168 K CB 0.207 32.572 32.500 -0.224 0.000 1.018 168 K HN 0.099 nan 8.250 nan 0.000 0.484 169 V N 0.729 120.450 119.914 -0.321 0.000 3.305 169 V HA -0.151 4.013 4.120 0.074 0.000 0.269 169 V C 2.375 178.384 176.094 -0.141 0.000 1.157 169 V CA 1.042 63.145 62.300 -0.328 0.000 1.157 169 V CB -1.649 30.001 31.823 -0.287 0.000 0.772 169 V HN 0.425 nan 8.190 nan 0.000 0.498 170 C N -0.155 119.096 119.300 -0.081 0.000 2.410 170 C HA -0.075 4.429 4.460 0.074 0.000 0.281 170 C C 2.432 177.433 174.990 0.018 0.000 1.318 170 C CA 0.599 59.611 59.018 -0.011 0.000 1.776 170 C CB -1.945 25.803 27.740 0.013 0.000 1.942 170 C HN 0.575 nan 8.230 nan 0.000 0.508 171 L N 0.655 121.868 121.223 -0.016 0.000 2.261 171 L HA -0.083 4.302 4.340 0.074 0.000 0.216 171 L C 2.657 179.618 176.870 0.152 0.000 1.114 171 L CA 1.395 56.265 54.840 0.050 0.000 0.777 171 L CB -0.581 41.483 42.059 0.007 0.000 0.910 171 L HN 0.348 nan 8.230 nan 0.000 0.440 172 I N 0.032 120.664 120.570 0.104 0.000 2.756 172 I HA -0.154 4.060 4.170 0.074 0.000 0.262 172 I C 2.457 178.779 176.117 0.341 0.000 1.225 172 I CA 0.945 62.374 61.300 0.214 0.000 1.472 172 I CB -0.530 37.531 38.000 0.102 0.000 1.094 172 I HN 0.240 nan 8.210 nan 0.000 0.454 173 G N -0.784 108.183 108.800 0.279 0.000 2.471 173 G HA2 -0.207 3.797 3.960 0.074 0.000 0.219 173 G HA3 -0.207 3.797 3.960 0.074 0.000 0.219 173 G C 1.293 176.518 174.900 0.543 0.000 1.125 173 G CA 1.057 46.349 45.100 0.321 0.000 0.775 173 G HN 0.515 nan 8.290 nan 0.000 0.548 174 C N -2.881 116.734 119.300 0.525 0.000 3.331 174 C HA 0.403 4.907 4.460 0.074 0.000 0.296 174 C C 2.833 178.076 174.990 0.420 0.000 2.272 174 C CA 1.430 60.834 59.018 0.643 0.000 1.480 174 C CB -0.550 27.426 27.740 0.392 0.000 1.679 174 C HN 0.347 nan 8.230 nan 0.000 0.633 175 G N 0.297 109.251 108.800 0.257 0.000 2.404 175 G HA2 -0.125 3.879 3.960 0.074 0.000 0.215 175 G HA3 -0.125 3.879 3.960 0.074 0.000 0.215 175 G C 1.318 176.313 174.900 0.158 0.000 1.174 175 G CA 1.416 46.626 45.100 0.183 0.000 0.780 175 G HN 0.601 nan 8.290 nan 0.000 0.537 176 F N 2.196 122.173 119.950 0.045 0.000 2.084 176 F HA -0.045 4.526 4.527 0.073 0.000 0.296 176 F C 2.875 178.668 175.800 -0.012 0.000 1.111 176 F CA 1.899 59.884 58.000 -0.026 0.000 1.224 176 F CB -0.344 38.590 39.000 -0.111 0.000 0.991 176 F HN 0.142 nan 8.300 nan 0.000 0.471 177 S N -0.285 115.393 115.700 -0.037 0.000 2.382 177 S HA -0.191 4.323 4.470 0.074 0.000 0.228 177 S C 1.944 176.435 174.600 -0.183 0.000 1.027 177 S CA 1.719 59.806 58.200 -0.187 0.000 0.991 177 S CB -0.714 62.256 63.200 -0.384 0.000 0.823 177 S HN 0.503 nan 8.310 nan 0.000 0.469 178 T N 1.426 115.936 114.554 -0.074 0.000 2.708 178 T HA -0.045 4.349 4.350 0.074 0.000 0.266 178 T C 2.056 176.700 174.700 -0.094 0.000 1.037 178 T CA 1.427 63.522 62.100 -0.008 0.000 1.146 178 T CB -0.787 68.181 68.868 0.167 0.000 0.865 178 T HN 0.549 nan 8.240 nan 0.000 0.435 179 G N -0.453 108.269 108.800 -0.129 0.000 2.394 179 G HA2 -0.179 3.825 3.960 0.074 0.000 0.214 179 G HA3 -0.179 3.825 3.960 0.074 0.000 0.214 179 G C 1.397 176.117 174.900 -0.301 0.000 1.176 179 G CA 0.500 45.489 45.100 -0.184 0.000 0.786 179 G HN 0.493 nan 8.290 nan 0.000 0.533 180 Y N 1.897 121.845 120.300 -0.587 0.000 2.128 180 Y HA -0.069 4.525 4.550 0.074 0.000 0.284 180 Y C 2.821 178.487 175.900 -0.390 0.000 1.154 180 Y CA 1.858 59.578 58.100 -0.633 0.000 1.149 180 Y CB -0.523 37.196 38.460 -1.236 0.000 0.976 180 Y HN 0.133 nan 8.280 nan 0.000 0.505 181 G N -1.344 107.298 108.800 -0.264 0.000 2.422 181 G HA2 -0.244 3.760 3.960 0.074 0.000 0.218 181 G HA3 -0.244 3.760 3.960 0.074 0.000 0.218 181 G C 1.833 176.423 174.900 -0.517 0.000 1.146 181 G CA 1.047 45.726 45.100 -0.702 0.000 0.769 181 G HN 0.444 nan 8.290 nan 0.000 0.547 182 S N 0.886 116.391 115.700 -0.325 0.000 2.383 182 S HA -0.051 4.463 4.470 0.074 0.000 0.229 182 S C 2.698 177.275 174.600 -0.039 0.000 1.030 182 S CA 1.302 59.426 58.200 -0.126 0.000 1.002 182 S CB -0.261 62.934 63.200 -0.009 0.000 0.829 182 S HN 0.610 nan 8.310 nan 0.000 0.467 183 A N 0.739 123.379 122.820 -0.301 0.000 1.855 183 A HA 0.083 4.447 4.320 0.074 0.000 0.213 183 A C 2.265 179.662 177.584 -0.312 0.000 1.195 183 A CA 1.131 52.977 52.037 -0.319 0.000 0.610 183 A CB -0.645 18.004 19.000 -0.584 0.000 0.837 183 A HN 0.340 nan 8.150 nan 0.000 0.444 184 V N -0.359 119.289 119.914 -0.443 0.000 2.788 184 V HA -0.056 4.108 4.120 0.074 0.000 0.251 184 V C 2.316 178.253 176.094 -0.261 0.000 1.068 184 V CA 2.256 64.333 62.300 -0.371 0.000 1.090 184 V CB -0.197 31.344 31.823 -0.470 0.000 0.710 184 V HN 0.581 nan 8.190 nan 0.000 0.467 185 K N -0.502 119.699 120.400 -0.332 0.000 2.325 185 K HA 0.163 4.528 4.320 0.074 0.000 0.203 185 K C 1.695 178.172 176.600 -0.204 0.000 1.128 185 K CA 0.907 57.012 56.287 -0.304 0.000 0.931 185 K CB 0.112 32.239 32.500 -0.621 0.000 1.125 185 K HN 0.123 nan 8.250 nan 0.000 0.487 186 V N 0.905 120.702 119.914 -0.196 0.000 2.283 186 V HA 0.062 4.226 4.120 0.074 0.000 0.239 186 V C 2.246 178.325 176.094 -0.024 0.000 1.035 186 V CA 1.752 63.996 62.300 -0.092 0.000 1.018 186 V CB -0.539 31.241 31.823 -0.071 0.000 0.658 186 V HN 0.374 nan 8.190 nan 0.000 0.459 187 A N -1.078 121.749 122.820 0.011 0.000 1.930 187 A HA -0.128 4.236 4.320 0.074 0.000 0.217 187 A C 1.254 178.802 177.584 -0.060 0.000 1.175 187 A CA 1.152 53.210 52.037 0.036 0.000 0.627 187 A CB -0.408 18.638 19.000 0.076 0.000 0.815 187 A HN 0.603 nan 8.150 nan 0.000 0.443 188 K N -0.856 119.452 120.400 -0.154 0.000 3.393 188 K HA -0.107 4.257 4.320 0.074 0.000 0.272 188 K C -0.485 175.883 176.600 -0.388 0.000 1.004 188 K CA 0.289 56.467 56.287 -0.182 0.000 0.764 188 K CB -2.020 30.450 32.500 -0.051 0.000 1.373 188 K HN 0.261 nan 8.250 nan 0.000 0.458 189 V N 1.495 121.015 119.914 -0.658 0.000 2.720 189 V HA -0.071 4.093 4.120 0.074 0.000 0.307 189 V C 1.309 177.186 176.094 -0.361 0.000 1.071 189 V CA 0.976 62.715 62.300 -0.936 0.000 1.199 189 V CB 0.701 32.172 31.823 -0.588 0.000 0.900 189 V HN 0.544 nan 8.190 nan 0.000 0.494 190 T N 2.658 117.128 114.554 -0.140 0.000 2.943 190 T HA 0.523 4.917 4.350 0.074 0.000 0.284 190 T C -0.358 174.375 174.700 0.055 0.000 1.015 190 T CA -0.941 61.183 62.100 0.040 0.000 1.042 190 T CB 1.131 70.095 68.868 0.160 0.000 1.055 190 T HN 0.604 nan 8.240 nan 0.000 0.500 191 Q N 0.514 120.336 119.800 0.037 0.000 2.283 191 Q HA 0.373 4.757 4.340 0.074 0.000 0.301 191 Q C 1.485 177.518 176.000 0.055 0.000 1.063 191 Q CA 1.366 57.191 55.803 0.037 0.000 0.952 191 Q CB 0.018 28.772 28.738 0.026 0.000 1.166 191 Q HN 1.238 nan 8.270 nan 0.000 0.381 192 G N 1.607 110.439 108.800 0.053 0.000 2.162 192 G HA2 -0.337 3.667 3.960 0.074 0.000 0.260 192 G HA3 -0.337 3.667 3.960 0.074 0.000 0.260 192 G C 0.245 175.194 174.900 0.081 0.000 0.976 192 G CA 0.341 45.475 45.100 0.055 0.000 0.655 192 G HN 0.775 nan 8.290 nan 0.000 0.533 193 S N -0.809 114.968 115.700 0.128 0.000 2.624 193 S HA 0.695 5.210 4.470 0.074 0.000 0.263 193 S C 0.124 174.828 174.600 0.172 0.000 1.287 193 S CA 0.503 58.820 58.200 0.194 0.000 0.990 193 S CB 1.829 65.271 63.200 0.403 0.000 0.950 193 S HN 0.546 nan 8.310 nan 0.000 0.561 194 T N 1.092 115.751 114.554 0.175 0.000 2.779 194 T HA 0.563 4.957 4.350 0.074 0.000 0.280 194 T C -0.643 174.177 174.700 0.201 0.000 0.987 194 T CA -0.432 61.749 62.100 0.135 0.000 0.966 194 T CB 0.246 69.158 68.868 0.074 0.000 0.933 194 T HN 0.773 nan 8.240 nan 0.000 0.442 195 C N 2.718 122.135 119.300 0.197 0.000 2.561 195 C HA 0.946 5.450 4.460 0.074 0.000 0.319 195 C C 0.256 175.352 174.990 0.177 0.000 1.198 195 C CA -0.794 58.393 59.018 0.281 0.000 1.665 195 C CB 0.902 28.839 27.740 0.328 0.000 2.258 195 C HN 1.010 nan 8.230 nan 0.000 0.493 196 A N 1.920 124.871 122.820 0.218 0.000 2.356 196 A HA 0.797 5.161 4.320 0.074 0.000 0.310 196 A C -1.212 176.484 177.584 0.186 0.000 1.075 196 A CA -0.288 51.792 52.037 0.072 0.000 0.746 196 A CB 0.945 19.952 19.000 0.012 0.000 1.221 196 A HN 0.721 nan 8.150 nan 0.000 0.443 197 V N 2.778 122.693 119.914 0.002 0.000 2.407 197 V HA 0.388 4.552 4.120 0.074 0.000 0.291 197 V C -1.230 174.848 176.094 -0.026 0.000 1.018 197 V CA -0.197 62.177 62.300 0.123 0.000 0.842 197 V CB 0.811 32.657 31.823 0.038 0.000 0.996 197 V HN 0.719 nan 8.190 nan 0.000 0.426 198 F N 3.360 123.395 119.950 0.141 0.000 2.335 198 F HA 0.726 5.297 4.527 0.073 0.000 0.365 198 F C 0.904 176.770 175.800 0.110 0.000 1.122 198 F CA -0.087 57.980 58.000 0.110 0.000 1.151 198 F CB 1.408 40.468 39.000 0.100 0.000 1.282 198 F HN 0.736 nan 8.300 nan 0.000 0.513 199 G N 3.685 112.611 108.800 0.211 0.000 3.363 199 G HA2 -0.069 3.935 3.960 0.074 0.000 0.685 199 G HA3 -0.069 3.935 3.960 0.074 0.000 0.685 199 G C -0.760 174.215 174.900 0.125 0.000 1.199 199 G CA -1.104 44.097 45.100 0.168 0.000 0.946 199 G HN 0.619 nan 8.290 nan 0.000 0.558 200 L N 2.358 123.654 121.223 0.122 0.000 3.202 200 L HA 0.403 4.787 4.340 0.074 0.000 0.278 200 L C 1.709 178.635 176.870 0.094 0.000 1.268 200 L CA 0.054 54.960 54.840 0.109 0.000 1.034 200 L CB 0.312 42.462 42.059 0.152 0.000 1.407 200 L HN 0.786 nan 8.230 nan 0.000 0.581 201 G N -0.247 108.604 108.800 0.084 0.000 2.583 201 G HA2 0.236 4.240 3.960 0.074 0.000 0.275 201 G HA3 0.236 4.240 3.960 0.074 0.000 0.275 201 G C 1.114 176.054 174.900 0.067 0.000 1.342 201 G CA 0.264 45.406 45.100 0.070 0.000 1.030 201 G HN 0.255 nan 8.290 nan 0.000 0.520 202 G N -1.511 107.327 108.800 0.063 0.000 2.440 202 G HA2 -0.151 3.854 3.960 0.074 0.000 0.218 202 G HA3 -0.151 3.854 3.960 0.074 0.000 0.218 202 G C 1.661 176.602 174.900 0.069 0.000 1.154 202 G CA 1.422 46.564 45.100 0.069 0.000 0.767 202 G HN 0.435 nan 8.290 nan 0.000 0.552 203 V N 1.392 121.343 119.914 0.061 0.000 2.358 203 V HA -0.016 4.148 4.120 0.074 0.000 0.246 203 V C 3.114 179.217 176.094 0.016 0.000 1.047 203 V CA 1.865 64.191 62.300 0.044 0.000 1.035 203 V CB -0.993 30.867 31.823 0.061 0.000 0.658 203 V HN 0.428 nan 8.190 nan 0.000 0.452 204 G N -0.066 108.756 108.800 0.038 0.000 2.418 204 G HA2 -0.183 3.822 3.960 0.074 0.000 0.217 204 G HA3 -0.183 3.822 3.960 0.074 0.000 0.217 204 G C 1.591 176.488 174.900 -0.004 0.000 1.158 204 G CA 0.783 45.897 45.100 0.022 0.000 0.771 204 G HN 0.456 nan 8.290 nan 0.000 0.545 205 L N 0.841 122.082 121.223 0.030 0.000 2.083 205 L HA -0.099 4.285 4.340 0.074 0.000 0.209 205 L C 3.156 180.044 176.870 0.030 0.000 1.083 205 L CA 1.210 56.074 54.840 0.040 0.000 0.752 205 L CB -0.363 41.740 42.059 0.072 0.000 0.899 205 L HN 0.174 nan 8.230 nan 0.000 0.433 206 S N -0.581 115.130 115.700 0.018 0.000 2.383 206 S HA -0.126 4.388 4.470 0.074 0.000 0.227 206 S C 2.050 176.559 174.600 -0.152 0.000 1.026 206 S CA 1.035 59.214 58.200 -0.036 0.000 0.981 206 S CB -0.158 62.983 63.200 -0.099 0.000 0.818 206 S HN 0.164 nan 8.310 nan 0.000 0.472 207 V N 2.202 121.995 119.914 -0.203 0.000 2.295 207 V HA -0.178 3.987 4.120 0.074 0.000 0.246 207 V C 2.064 177.950 176.094 -0.347 0.000 1.049 207 V CA 1.538 63.604 62.300 -0.391 0.000 1.024 207 V CB -0.674 30.855 31.823 -0.490 0.000 0.648 207 V HN 0.449 nan 8.190 nan 0.000 0.447 208 I N -0.736 119.719 120.570 -0.191 0.000 2.163 208 I HA -0.350 3.864 4.170 0.074 0.000 0.243 208 I C 2.579 178.660 176.117 -0.062 0.000 1.085 208 I CA 1.966 63.198 61.300 -0.114 0.000 1.347 208 I CB -0.355 37.619 38.000 -0.043 0.000 1.044 208 I HN 0.277 nan 8.210 nan 0.000 0.408 209 M N 0.234 119.840 119.600 0.010 0.000 2.082 209 M HA -0.206 4.318 4.480 0.074 0.000 0.258 209 M C 2.368 178.727 176.300 0.099 0.000 1.069 209 M CA 2.259 57.633 55.300 0.123 0.000 1.102 209 M CB -0.967 31.786 32.600 0.255 0.000 1.336 209 M HN 0.425 nan 8.290 nan 0.000 0.404 210 G N -0.767 107.971 108.800 -0.102 0.000 2.402 210 G HA2 -0.192 3.812 3.960 0.074 0.000 0.216 210 G HA3 -0.192 3.812 3.960 0.074 0.000 0.216 210 G C 1.487 176.182 174.900 -0.341 0.000 1.162 210 G CA 0.959 45.764 45.100 -0.492 0.000 0.777 210 G HN 0.481 nan 8.290 nan 0.000 0.539 211 C N 0.104 119.238 119.300 -0.278 0.000 2.425 211 C HA 0.045 4.549 4.460 0.074 0.000 0.277 211 C C 2.722 177.659 174.990 -0.089 0.000 1.280 211 C CA 1.180 60.086 59.018 -0.187 0.000 1.744 211 C CB -0.558 27.091 27.740 -0.151 0.000 1.989 211 C HN 0.566 nan 8.230 nan 0.000 0.491 212 K N 1.245 121.618 120.400 -0.044 0.000 2.057 212 K HA -0.102 4.262 4.320 0.074 0.000 0.206 212 K C 2.159 178.779 176.600 0.032 0.000 1.050 212 K CA 1.518 57.813 56.287 0.012 0.000 0.935 212 K CB -0.322 32.206 32.500 0.047 0.000 0.715 212 K HN 0.377 nan 8.250 nan 0.000 0.439 213 A N 0.993 123.844 122.820 0.051 0.000 1.940 213 A HA -0.113 4.252 4.320 0.074 0.000 0.219 213 A C 2.184 179.781 177.584 0.021 0.000 1.176 213 A CA 1.931 54.023 52.037 0.093 0.000 0.631 213 A CB -0.638 18.476 19.000 0.189 0.000 0.814 213 A HN 0.489 nan 8.150 nan 0.000 0.446 214 A N -2.028 120.760 122.820 -0.054 0.000 2.208 214 A HA 0.418 4.783 4.320 0.074 0.000 0.209 214 A C 1.718 179.283 177.584 -0.031 0.000 1.161 214 A CA 1.170 53.165 52.037 -0.069 0.000 0.782 214 A CB -0.830 18.080 19.000 -0.149 0.000 0.816 214 A HN 1.940 nan 8.150 nan 0.000 0.477 215 G N -1.412 107.382 108.800 -0.009 0.000 2.149 215 G HA2 0.119 4.123 3.960 0.074 0.000 0.235 215 G HA3 0.119 4.123 3.960 0.074 0.000 0.235 215 G C 0.392 175.303 174.900 0.018 0.000 1.018 215 G CA 0.226 45.332 45.100 0.011 0.000 0.728 215 G HN 1.612 nan 8.290 nan 0.000 0.508 216 A N -0.262 122.566 122.820 0.014 0.000 2.567 216 A HA 0.635 4.999 4.320 0.074 0.000 0.240 216 A C 1.710 179.319 177.584 0.043 0.000 1.053 216 A CA 1.219 53.282 52.037 0.044 0.000 0.755 216 A CB 0.338 19.367 19.000 0.048 0.000 0.978 216 A HN 1.890 nan 8.150 nan 0.000 0.507 217 A N 3.227 126.078 122.820 0.053 0.000 2.016 217 A HA 0.168 4.532 4.320 0.074 0.000 0.217 217 A C 1.188 178.793 177.584 0.034 0.000 1.162 217 A CA 0.860 52.921 52.037 0.040 0.000 0.662 217 A CB 0.079 19.102 19.000 0.039 0.000 0.812 217 A HN 0.778 nan 8.150 nan 0.000 0.450 218 R N -1.056 119.470 120.500 0.044 0.000 2.574 218 R HA 0.665 5.049 4.340 0.074 0.000 0.288 218 R C -1.844 174.478 176.300 0.037 0.000 1.004 218 R CA -0.317 55.801 56.100 0.030 0.000 0.895 218 R CB 1.824 32.140 30.300 0.027 0.000 1.191 218 R HN 0.215 nan 8.270 nan 0.000 0.444 219 I N 4.712 125.290 120.570 0.012 0.000 2.503 219 I HA 0.341 4.555 4.170 0.074 0.000 0.282 219 I C -0.585 175.512 176.117 -0.033 0.000 1.059 219 I CA -0.456 60.849 61.300 0.007 0.000 1.081 219 I CB 1.834 39.831 38.000 -0.004 0.000 1.210 219 I HN 0.441 nan 8.210 nan 0.000 0.450 220 I N 5.571 126.112 120.570 -0.048 0.000 2.291 220 I HA 0.361 4.575 4.170 0.074 0.000 0.290 220 I C 0.961 176.977 176.117 -0.168 0.000 1.050 220 I CA -0.238 60.993 61.300 -0.115 0.000 1.245 220 I CB 1.135 39.063 38.000 -0.121 0.000 1.405 220 I HN 0.593 nan 8.210 nan 0.000 0.478 221 G N 5.747 114.432 108.800 -0.191 0.000 2.390 221 G HA2 0.515 4.519 3.960 0.074 0.000 0.270 221 G HA3 0.515 4.519 3.960 0.074 0.000 0.270 221 G C -0.550 174.189 174.900 -0.268 0.000 1.211 221 G CA -0.218 44.766 45.100 -0.193 0.000 0.842 221 G HN 0.366 nan 8.290 nan 0.000 0.519 222 V N 3.223 122.993 119.914 -0.240 0.000 2.483 222 V HA 0.583 4.747 4.120 0.074 0.000 0.297 222 V C -0.713 175.410 176.094 0.049 0.000 1.027 222 V CA -0.709 61.468 62.300 -0.204 0.000 0.855 222 V CB 1.682 33.156 31.823 -0.583 0.000 0.995 222 V HN 0.851 nan 8.190 nan 0.000 0.424 223 D N 2.799 123.339 120.400 0.232 0.000 2.706 223 D HA 0.273 4.957 4.640 0.074 0.000 0.227 223 D C 0.489 176.948 176.300 0.266 0.000 1.233 223 D CA -0.450 53.711 54.000 0.267 0.000 0.768 223 D CB 2.473 43.450 40.800 0.295 0.000 1.490 223 D HN 0.515 nan 8.370 nan 0.000 0.458 224 I N -0.240 120.422 120.570 0.155 0.000 3.428 224 I HA 0.198 4.412 4.170 0.074 0.000 0.286 224 I C 0.455 176.570 176.117 -0.004 0.000 1.287 224 I CA 0.141 61.501 61.300 0.099 0.000 1.396 224 I CB -0.029 38.023 38.000 0.087 0.000 1.062 224 I HN -0.032 nan 8.210 nan 0.000 0.471 225 N N 2.736 121.405 118.700 -0.052 0.000 2.500 225 N HA 0.164 4.948 4.740 0.074 0.000 0.236 225 N C 0.412 175.653 175.510 -0.448 0.000 1.022 225 N CA -0.085 52.870 53.050 -0.159 0.000 0.935 225 N CB 1.074 39.515 38.487 -0.077 0.000 1.147 225 N HN 0.247 nan 8.380 nan 0.000 0.512 226 K N 1.085 121.110 120.400 -0.625 0.000 2.362 226 K HA -0.014 4.350 4.320 0.074 0.000 0.200 226 K C 0.258 176.413 176.600 -0.741 0.000 1.046 226 K CA 0.706 56.258 56.287 -1.225 0.000 0.952 226 K CB 0.452 32.543 32.500 -0.682 0.000 0.753 226 K HN 0.474 nan 8.250 nan 0.000 0.466 227 D N 0.971 121.154 120.400 -0.362 0.000 2.371 227 D HA -0.077 4.607 4.640 0.074 0.000 0.221 227 D C 1.169 177.411 176.300 -0.097 0.000 0.986 227 D CA 0.732 54.630 54.000 -0.170 0.000 0.899 227 D CB 0.254 40.997 40.800 -0.096 0.000 0.902 227 D HN 0.088 nan 8.370 nan 0.000 0.530 228 K N 0.099 120.426 120.400 -0.122 0.000 2.400 228 K HA 0.043 4.407 4.320 0.074 0.000 0.194 228 K C 1.570 178.302 176.600 0.221 0.000 1.033 228 K CA -0.044 56.272 56.287 0.049 0.000 1.021 228 K CB -0.105 32.445 32.500 0.083 0.000 0.808 228 K HN 0.127 nan 8.250 nan 0.000 0.505 229 F N 1.673 121.637 119.950 0.023 0.000 2.186 229 F HA -0.052 4.519 4.527 0.074 0.000 0.299 229 F C 2.441 178.252 175.800 0.019 0.000 1.090 229 F CA 0.332 58.343 58.000 0.019 0.000 1.307 229 F CB -1.355 37.656 39.000 0.019 0.000 1.019 229 F HN -0.014 nan 8.300 nan 0.000 0.489 230 A N 0.060 123.003 122.820 0.204 0.000 1.865 230 A HA -0.264 4.100 4.320 0.074 0.000 0.217 230 A C 2.355 179.996 177.584 0.096 0.000 1.191 230 A CA 2.088 54.198 52.037 0.121 0.000 0.623 230 A CB -0.846 18.201 19.000 0.079 0.000 0.826 230 A HN 0.332 nan 8.150 nan 0.000 0.444 231 K N -0.570 119.886 120.400 0.093 0.000 2.148 231 K HA -0.015 4.349 4.320 0.074 0.000 0.204 231 K C 2.116 178.765 176.600 0.080 0.000 1.050 231 K CA 1.024 57.358 56.287 0.078 0.000 0.942 231 K CB -0.286 32.258 32.500 0.074 0.000 0.724 231 K HN 0.391 nan 8.250 nan 0.000 0.446 232 A N 1.417 124.295 122.820 0.098 0.000 1.902 232 A HA -0.184 4.180 4.320 0.074 0.000 0.217 232 A C 1.837 179.448 177.584 0.045 0.000 1.181 232 A CA 1.632 53.713 52.037 0.073 0.000 0.623 232 A CB -0.287 18.764 19.000 0.084 0.000 0.818 232 A HN 0.284 nan 8.150 nan 0.000 0.443 233 K N -0.556 119.874 120.400 0.049 0.000 2.057 233 K HA -0.136 4.228 4.320 0.074 0.000 0.206 233 K C 2.092 178.715 176.600 0.038 0.000 1.050 233 K CA 1.274 57.579 56.287 0.031 0.000 0.935 233 K CB -0.168 32.351 32.500 0.033 0.000 0.715 233 K HN 0.665 nan 8.250 nan 0.000 0.439 234 E N 1.008 121.237 120.200 0.048 0.000 2.147 234 E HA -0.206 4.188 4.350 0.074 0.000 0.199 234 E C 1.662 178.293 176.600 0.053 0.000 1.005 234 E CA 1.787 58.215 56.400 0.048 0.000 0.810 234 E CB 0.119 29.849 29.700 0.050 0.000 0.736 234 E HN 0.256 nan 8.360 nan 0.000 0.460 235 V N -4.063 115.885 119.914 0.058 0.000 3.647 235 V HA 0.438 4.602 4.120 0.074 0.000 0.279 235 V C 1.107 177.237 176.094 0.060 0.000 1.314 235 V CA 0.751 63.093 62.300 0.070 0.000 1.125 235 V CB 0.650 32.523 31.823 0.084 0.000 0.907 235 V HN 0.331 nan 8.190 nan 0.000 0.434 236 G N -0.565 108.259 108.800 0.040 0.000 2.613 236 G HA2 0.134 4.138 3.960 0.074 0.000 0.199 236 G HA3 0.134 4.138 3.960 0.074 0.000 0.199 236 G C 0.394 175.299 174.900 0.009 0.000 0.991 236 G CA -0.014 45.103 45.100 0.028 0.000 0.756 236 G HN 1.326 nan 8.290 nan 0.000 0.515 237 A N 1.115 123.934 122.820 -0.001 0.000 2.520 237 A HA 0.551 4.915 4.320 0.074 0.000 0.245 237 A C 1.663 179.231 177.584 -0.026 0.000 1.072 237 A CA 1.640 53.662 52.037 -0.026 0.000 0.761 237 A CB 0.277 19.249 19.000 -0.047 0.000 1.004 237 A HN 1.293 nan 8.150 nan 0.000 0.499 238 T N -0.100 114.435 114.554 -0.032 0.000 3.044 238 T HA 0.262 4.656 4.350 0.074 0.000 0.255 238 T C 0.338 175.012 174.700 -0.044 0.000 1.073 238 T CA 1.026 63.111 62.100 -0.025 0.000 1.125 238 T CB -0.161 68.699 68.868 -0.012 0.000 0.908 238 T HN 0.742 nan 8.240 nan 0.000 0.480 239 E N -1.079 119.074 120.200 -0.079 0.000 2.412 239 E HA 0.632 5.027 4.350 0.074 0.000 0.279 239 E C -1.776 174.695 176.600 -0.216 0.000 0.984 239 E CA -0.940 55.390 56.400 -0.117 0.000 0.788 239 E CB 2.038 31.684 29.700 -0.089 0.000 1.277 239 E HN 0.138 nan 8.360 nan 0.000 0.455 240 C N 1.246 120.339 119.300 -0.346 0.000 2.563 240 C HA 0.721 5.225 4.460 0.074 0.000 0.314 240 C C -0.715 173.903 174.990 -0.620 0.000 1.199 240 C CA -0.549 58.059 59.018 -0.684 0.000 1.564 240 C CB 1.338 28.254 27.740 -1.373 0.000 2.173 240 C HN 0.484 nan 8.230 nan 0.000 0.485 241 V N 3.605 123.224 119.914 -0.493 0.000 2.487 241 V HA 0.452 4.616 4.120 0.074 0.000 0.298 241 V C -0.480 175.679 176.094 0.108 0.000 1.028 241 V CA -0.358 61.870 62.300 -0.121 0.000 0.860 241 V CB 1.812 33.575 31.823 -0.101 0.000 0.991 241 V HN 0.831 nan 8.190 nan 0.000 0.427 242 N N 6.530 125.452 118.700 0.370 0.000 2.457 242 N HA 0.407 5.192 4.740 0.074 0.000 0.250 242 N C -1.908 173.820 175.510 0.363 0.000 0.982 242 N CA -2.254 51.054 53.050 0.431 0.000 0.941 242 N CB 2.241 40.979 38.487 0.420 0.000 1.120 242 N HN 0.185 nan 8.380 nan 0.000 0.505 243 P HA -0.124 nan 4.420 nan 0.000 0.219 243 P C 0.656 178.123 177.300 0.279 0.000 1.146 243 P CA 1.295 64.549 63.100 0.257 0.000 0.808 243 P CB 0.343 32.146 31.700 0.171 0.000 0.779 244 Q N -0.948 118.975 119.800 0.205 0.000 2.369 244 Q HA -0.110 4.274 4.340 0.074 0.000 0.206 244 Q C 1.059 177.123 176.000 0.107 0.000 0.963 244 Q CA 0.757 56.642 55.803 0.137 0.000 0.894 244 Q CB -0.401 28.392 28.738 0.091 0.000 0.965 244 Q HN 0.285 nan 8.270 nan 0.000 0.475 245 D N -0.653 119.817 120.400 0.115 0.000 2.348 245 D HA -0.049 4.635 4.640 0.074 0.000 0.216 245 D C -0.481 175.655 176.300 -0.274 0.000 0.970 245 D CA 0.856 54.799 54.000 -0.095 0.000 0.889 245 D CB 0.154 40.838 40.800 -0.193 0.000 0.912 245 D HN 0.160 nan 8.370 nan 0.000 0.524 246 Y N -0.403 119.922 120.300 0.042 0.000 2.487 246 Y HA 0.325 4.920 4.550 0.073 0.000 0.337 246 Y C 1.450 177.367 175.900 0.028 0.000 1.076 246 Y CA -0.805 57.315 58.100 0.033 0.000 1.115 246 Y CB 1.670 40.150 38.460 0.034 0.000 1.235 246 Y HN -0.438 nan 8.280 nan 0.000 0.468 247 K N 0.728 121.237 120.400 0.182 0.000 2.356 247 K HA 0.075 4.439 4.320 0.074 0.000 0.195 247 K C -0.180 176.485 176.600 0.109 0.000 1.037 247 K CA 0.296 56.650 56.287 0.111 0.000 1.014 247 K CB 0.365 32.907 32.500 0.069 0.000 0.815 247 K HN 0.568 nan 8.250 nan 0.000 0.507 248 K N 1.084 121.570 120.400 0.142 0.000 2.166 248 K HA 0.392 4.756 4.320 0.074 0.000 0.245 248 K C -2.858 173.773 176.600 0.052 0.000 0.967 248 K CA -2.290 54.044 56.287 0.079 0.000 0.863 248 K CB 0.793 33.328 32.500 0.058 0.000 1.107 248 K HN -0.328 nan 8.250 nan 0.000 0.436 249 P HA -0.063 nan 4.420 nan 0.000 0.265 249 P C 0.572 177.852 177.300 -0.034 0.000 1.187 249 P CA -0.213 62.890 63.100 0.004 0.000 0.766 249 P CB 0.314 32.011 31.700 -0.006 0.000 0.820 250 I N 2.924 123.480 120.570 -0.023 0.000 2.264 250 I HA -0.300 3.914 4.170 0.074 0.000 0.248 250 I C 2.105 178.203 176.117 -0.032 0.000 1.111 250 I CA 1.690 62.959 61.300 -0.051 0.000 1.382 250 I CB -0.566 37.470 38.000 0.060 0.000 1.060 250 I HN 0.426 nan 8.210 nan 0.000 0.418 251 Q N 0.146 119.943 119.800 -0.006 0.000 2.167 251 Q HA -0.272 4.112 4.340 0.074 0.000 0.202 251 Q C 2.002 177.976 176.000 -0.043 0.000 0.970 251 Q CA 1.961 57.758 55.803 -0.010 0.000 0.855 251 Q CB -0.822 27.890 28.738 -0.042 0.000 0.911 251 Q HN 0.712 nan 8.270 nan 0.000 0.438 252 E N 0.562 120.729 120.200 -0.055 0.000 2.047 252 E HA -0.108 4.286 4.350 0.074 0.000 0.191 252 E C 2.184 178.738 176.600 -0.077 0.000 0.987 252 E CA 1.126 57.492 56.400 -0.057 0.000 0.799 252 E CB 0.227 29.902 29.700 -0.042 0.000 0.752 252 E HN 0.235 nan 8.360 nan 0.000 0.449 253 V N 1.396 121.231 119.914 -0.132 0.000 2.287 253 V HA -0.294 3.871 4.120 0.074 0.000 0.248 253 V C 2.385 178.388 176.094 -0.151 0.000 1.053 253 V CA 1.601 63.776 62.300 -0.209 0.000 1.027 253 V CB -0.434 31.077 31.823 -0.520 0.000 0.646 253 V HN 0.324 nan 8.190 nan 0.000 0.447 254 L N -0.664 120.487 121.223 -0.119 0.000 2.156 254 L HA -0.111 4.274 4.340 0.074 0.000 0.208 254 L C 2.586 179.423 176.870 -0.055 0.000 1.095 254 L CA 1.614 56.407 54.840 -0.077 0.000 0.770 254 L CB -0.878 41.163 42.059 -0.031 0.000 0.914 254 L HN 0.327 nan 8.230 nan 0.000 0.439 255 T N -0.980 113.541 114.554 -0.055 0.000 2.821 255 T HA -0.222 4.173 4.350 0.074 0.000 0.267 255 T C 1.784 176.455 174.700 -0.047 0.000 1.046 255 T CA 1.363 63.430 62.100 -0.056 0.000 1.139 255 T CB -0.057 68.774 68.868 -0.062 0.000 0.871 255 T HN 0.347 nan 8.240 nan 0.000 0.454 256 E N 0.512 120.686 120.200 -0.044 0.000 2.072 256 E HA -0.039 4.355 4.350 0.074 0.000 0.191 256 E C 2.183 178.769 176.600 -0.024 0.000 0.985 256 E CA 0.758 57.141 56.400 -0.030 0.000 0.801 256 E CB -0.124 29.562 29.700 -0.023 0.000 0.750 256 E HN 0.444 nan 8.360 nan 0.000 0.452 257 M N 0.263 119.844 119.600 -0.032 0.000 2.202 257 M HA -0.126 4.398 4.480 0.074 0.000 0.262 257 M C 1.836 178.125 176.300 -0.019 0.000 1.063 257 M CA 1.560 56.845 55.300 -0.025 0.000 1.097 257 M CB 0.119 32.696 32.600 -0.040 0.000 1.382 257 M HN 0.081 nan 8.290 nan 0.000 0.413 258 S N -1.572 114.113 115.700 -0.024 0.000 2.575 258 S HA 0.224 4.738 4.470 0.074 0.000 0.237 258 S C 0.078 174.669 174.600 -0.014 0.000 0.975 258 S CA -0.547 57.644 58.200 -0.016 0.000 0.960 258 S CB -0.620 62.567 63.200 -0.021 0.000 0.822 258 S HN 0.562 nan 8.310 nan 0.000 0.472 259 N N 1.453 120.143 118.700 -0.016 0.000 2.725 259 N HA -0.129 4.655 4.740 0.074 0.000 0.251 259 N C 0.566 176.062 175.510 -0.023 0.000 1.031 259 N CA 0.625 53.667 53.050 -0.013 0.000 0.720 259 N CB -1.441 37.045 38.487 -0.001 0.000 0.930 259 N HN 0.967 nan 8.380 nan 0.000 0.543 260 G N -1.834 106.941 108.800 -0.041 0.000 2.145 260 G HA2 0.398 4.402 3.960 0.074 0.000 0.145 260 G HA3 0.398 4.402 3.960 0.074 0.000 0.145 260 G C 0.334 175.173 174.900 -0.101 0.000 1.017 260 G CA -0.021 45.040 45.100 -0.065 0.000 0.682 260 G HN 1.385 nan 8.290 nan 0.000 0.504 261 G N -2.104 106.643 108.800 -0.090 0.000 2.465 261 G HA2 0.503 4.507 3.960 0.074 0.000 0.681 261 G HA3 0.503 4.507 3.960 0.074 0.000 0.681 261 G C 0.024 174.865 174.900 -0.097 0.000 1.340 261 G CA 0.137 45.168 45.100 -0.116 0.000 0.884 261 G HN 1.950 nan 8.290 nan 0.000 0.650 262 V N -0.766 119.099 119.914 -0.083 0.000 2.953 262 V HA 0.603 4.768 4.120 0.074 0.000 0.304 262 V C 1.132 177.155 176.094 -0.118 0.000 1.073 262 V CA 0.633 62.903 62.300 -0.050 0.000 1.064 262 V CB 1.591 33.419 31.823 0.007 0.000 1.047 262 V HN 0.723 nan 8.190 nan 0.000 0.478 263 D N 1.129 121.468 120.400 -0.102 0.000 2.123 263 D HA 0.051 4.735 4.640 0.074 0.000 0.200 263 D C -0.014 175.829 176.300 -0.762 0.000 0.976 263 D CA 1.975 55.757 54.000 -0.364 0.000 0.831 263 D CB 0.062 40.679 40.800 -0.305 0.000 0.974 263 D HN 0.567 nan 8.370 nan 0.000 0.469 264 F N -0.073 119.877 119.950 -0.000 0.000 2.556 264 F HA 0.270 4.841 4.527 0.074 0.000 0.314 264 F C 0.121 175.819 175.800 -0.170 0.000 1.106 264 F CA -1.003 56.921 58.000 -0.126 0.000 0.911 264 F CB 2.104 41.092 39.000 -0.021 0.000 1.190 264 F HN -0.307 nan 8.300 nan 0.000 0.448 265 S N 1.387 116.952 115.700 -0.225 0.000 2.599 265 S HA 0.886 5.400 4.470 0.074 0.000 0.294 265 S C -1.418 172.918 174.600 -0.440 0.000 1.094 265 S CA -0.745 57.398 58.200 -0.095 0.000 0.931 265 S CB 1.952 65.209 63.200 0.095 0.000 1.093 265 S HN 0.329 nan 8.310 nan 0.000 0.488 266 F N 0.367 120.476 119.950 0.264 0.000 2.557 266 F HA 0.514 5.085 4.527 0.074 0.000 0.316 266 F C 0.072 176.030 175.800 0.264 0.000 1.141 266 F CA -0.579 57.545 58.000 0.206 0.000 0.922 266 F CB 1.995 41.076 39.000 0.135 0.000 1.194 266 F HN 0.593 nan 8.300 nan 0.000 0.443 267 E N 2.594 122.974 120.200 0.301 0.000 2.133 267 E HA 0.378 4.772 4.350 0.074 0.000 0.274 267 E C 0.122 176.851 176.600 0.216 0.000 0.930 267 E CA -0.104 56.433 56.400 0.227 0.000 0.770 267 E CB 1.943 31.701 29.700 0.096 0.000 1.104 267 E HN 0.603 nan 8.360 nan 0.000 0.403 268 V N 3.175 123.222 119.914 0.220 0.000 2.806 268 V HA 0.049 4.213 4.120 0.074 0.000 0.239 268 V C 2.101 178.279 176.094 0.140 0.000 1.113 268 V CA 0.465 62.866 62.300 0.169 0.000 1.137 268 V CB -0.619 31.297 31.823 0.156 0.000 0.865 268 V HN 0.640 nan 8.190 nan 0.000 0.482 269 I N 2.577 123.237 120.570 0.151 0.000 2.181 269 I HA -0.080 4.135 4.170 0.074 0.000 0.247 269 I C 2.103 178.284 176.117 0.108 0.000 1.081 269 I CA 2.214 63.591 61.300 0.128 0.000 1.340 269 I CB -1.178 36.903 38.000 0.134 0.000 1.036 269 I HN 0.675 nan 8.210 nan 0.000 0.417 270 G N 0.476 109.332 108.800 0.093 0.000 2.138 270 G HA2 -0.178 3.826 3.960 0.074 0.000 0.193 270 G HA3 -0.178 3.826 3.960 0.074 0.000 0.193 270 G C 0.135 175.065 174.900 0.050 0.000 0.998 270 G CA -0.574 44.568 45.100 0.070 0.000 0.668 270 G HN 0.217 nan 8.290 nan 0.000 0.516 271 R N 0.101 120.632 120.500 0.053 0.000 2.346 271 R HA 0.546 4.930 4.340 0.074 0.000 0.311 271 R C 1.644 177.961 176.300 0.027 0.000 0.983 271 R CA -0.694 55.430 56.100 0.040 0.000 0.880 271 R CB 1.040 31.370 30.300 0.050 0.000 1.100 271 R HN 0.201 nan 8.270 nan 0.000 0.453 272 L N 1.791 123.028 121.223 0.023 0.000 2.083 272 L HA -0.251 4.133 4.340 0.074 0.000 0.209 272 L C 1.914 178.796 176.870 0.020 0.000 1.083 272 L CA 1.415 56.270 54.840 0.026 0.000 0.752 272 L CB -0.395 41.676 42.059 0.021 0.000 0.899 272 L HN 0.645 nan 8.230 nan 0.000 0.433 273 D N -0.462 119.942 120.400 0.007 0.000 2.097 273 D HA -0.203 4.481 4.640 0.074 0.000 0.195 273 D C 1.924 178.191 176.300 -0.056 0.000 0.989 273 D CA 2.104 56.097 54.000 -0.013 0.000 0.827 273 D CB -0.975 39.825 40.800 -0.001 0.000 0.966 273 D HN 0.366 nan 8.370 nan 0.000 0.456 274 T N -1.782 112.734 114.554 -0.065 0.000 2.995 274 T HA 0.012 4.406 4.350 0.074 0.000 0.269 274 T C 2.225 176.769 174.700 -0.260 0.000 1.091 274 T CA 0.665 62.645 62.100 -0.199 0.000 1.128 274 T CB -0.415 68.363 68.868 -0.151 0.000 0.891 274 T HN 0.066 nan 8.240 nan 0.000 0.492 275 M N 1.016 120.569 119.600 -0.077 0.000 2.080 275 M HA -0.075 4.449 4.480 0.074 0.000 0.260 275 M C 2.397 178.693 176.300 -0.006 0.000 1.068 275 M CA 1.499 56.823 55.300 0.040 0.000 1.109 275 M CB -0.559 32.150 32.600 0.181 0.000 1.342 275 M HN 0.166 nan 8.290 nan 0.000 0.405 276 V N -0.751 119.137 119.914 -0.045 0.000 2.453 276 V HA -0.184 3.980 4.120 0.074 0.000 0.247 276 V C 2.250 178.193 176.094 -0.251 0.000 1.048 276 V CA 1.999 64.207 62.300 -0.153 0.000 1.049 276 V CB -1.187 30.584 31.823 -0.086 0.000 0.672 276 V HN 0.480 nan 8.190 nan 0.000 0.457 277 T N 0.875 115.278 114.554 -0.252 0.000 2.720 277 T HA -0.197 4.197 4.350 0.074 0.000 0.268 277 T C 2.097 176.549 174.700 -0.414 0.000 1.037 277 T CA 1.828 63.753 62.100 -0.293 0.000 1.144 277 T CB -0.421 68.275 68.868 -0.286 0.000 0.864 277 T HN 0.580 nan 8.240 nan 0.000 0.444 278 A N 1.049 123.488 122.820 -0.635 0.000 1.898 278 A HA 0.014 4.378 4.320 0.074 0.000 0.216 278 A C 2.234 179.635 177.584 -0.304 0.000 1.181 278 A CA 1.219 52.917 52.037 -0.565 0.000 0.620 278 A CB -0.756 17.922 19.000 -0.536 0.000 0.819 278 A HN 0.412 nan 8.150 nan 0.000 0.442 279 L N 0.042 121.024 121.223 -0.402 0.000 2.017 279 L HA -0.115 4.270 4.340 0.074 0.000 0.208 279 L C 2.485 179.121 176.870 -0.390 0.000 1.073 279 L CA 2.667 57.180 54.840 -0.546 0.000 0.745 279 L CB -0.663 40.785 42.059 -1.019 0.000 0.894 279 L HN 0.276 nan 8.230 nan 0.000 0.432 280 S N -1.085 114.419 115.700 -0.326 0.000 2.399 280 S HA -0.203 4.312 4.470 0.074 0.000 0.231 280 S C 2.044 176.538 174.600 -0.176 0.000 1.022 280 S CA 1.264 59.323 58.200 -0.236 0.000 0.983 280 S CB -0.904 62.181 63.200 -0.191 0.000 0.803 280 S HN 0.825 nan 8.310 nan 0.000 0.480 281 C N 1.785 121.003 119.300 -0.136 0.000 2.562 281 C HA 0.324 4.829 4.460 0.074 0.000 0.266 281 C C 1.537 176.473 174.990 -0.089 0.000 1.382 281 C CA -1.376 57.603 59.018 -0.065 0.000 1.742 281 C CB -2.417 25.359 27.740 0.060 0.000 1.812 281 C HN 0.667 nan 8.230 nan 0.000 0.559 282 C N 0.676 119.888 119.300 -0.147 0.000 2.534 282 C HA 0.413 4.917 4.460 0.074 0.000 0.385 282 C C 0.645 175.487 174.990 -0.247 0.000 1.264 282 C CA -0.639 58.266 59.018 -0.188 0.000 2.342 282 C CB 0.063 27.673 27.740 -0.218 0.000 2.564 282 C HN 0.670 nan 8.230 nan 0.000 0.603 283 Q N 1.752 121.358 119.800 -0.322 0.000 2.283 283 Q HA -0.031 4.353 4.340 0.074 0.000 0.301 283 Q C 1.403 177.137 176.000 -0.442 0.000 1.063 283 Q CA 1.081 56.611 55.803 -0.455 0.000 0.952 283 Q CB 0.656 28.911 28.738 -0.805 0.000 1.166 283 Q HN 1.035 nan 8.270 nan 0.000 0.381 284 E N 3.119 123.114 120.200 -0.342 0.000 2.204 284 E HA -0.151 4.243 4.350 0.074 0.000 0.194 284 E C 1.008 177.465 176.600 -0.238 0.000 0.989 284 E CA 1.215 57.464 56.400 -0.251 0.000 0.824 284 E CB 0.007 29.598 29.700 -0.182 0.000 0.756 284 E HN 0.577 nan 8.360 nan 0.000 0.477 285 A N 0.392 123.026 122.820 -0.310 0.000 2.044 285 A HA 0.058 4.423 4.320 0.074 0.000 0.213 285 A C 1.086 178.623 177.584 -0.078 0.000 1.169 285 A CA 0.699 52.637 52.037 -0.164 0.000 0.724 285 A CB -0.208 18.758 19.000 -0.058 0.000 0.840 285 A HN 0.568 nan 8.150 nan 0.000 0.463 286 Y N -3.518 116.718 120.300 -0.107 0.000 2.858 286 Y HA 0.501 5.095 4.550 0.074 0.000 0.270 286 Y C 0.631 176.419 175.900 -0.187 0.000 1.063 286 Y CA -1.164 56.863 58.100 -0.121 0.000 1.263 286 Y CB -0.790 37.605 38.460 -0.108 0.000 1.378 286 Y HN 0.087 nan 8.280 nan 0.000 0.578 287 G N 1.411 110.040 108.800 -0.284 0.000 2.491 287 G HA2 0.458 4.462 3.960 0.074 0.000 0.242 287 G HA3 0.458 4.462 3.960 0.074 0.000 0.242 287 G C -0.974 173.798 174.900 -0.214 0.000 1.266 287 G CA -0.109 44.815 45.100 -0.294 0.000 0.844 287 G HN 0.120 nan 8.290 nan 0.000 0.571 288 V N 0.627 120.393 119.914 -0.248 0.000 2.588 288 V HA 0.603 4.768 4.120 0.074 0.000 0.304 288 V C -0.005 176.013 176.094 -0.128 0.000 1.042 288 V CA -0.743 61.492 62.300 -0.109 0.000 0.877 288 V CB 1.817 33.659 31.823 0.032 0.000 0.996 288 V HN 0.811 nan 8.190 nan 0.000 0.425 289 S N 3.506 119.158 115.700 -0.081 0.000 2.502 289 S HA 0.812 5.326 4.470 0.074 0.000 0.304 289 S C -1.020 173.623 174.600 0.072 0.000 1.097 289 S CA -0.432 57.713 58.200 -0.092 0.000 1.045 289 S CB 1.601 64.707 63.200 -0.158 0.000 1.019 289 S HN 0.488 nan 8.310 nan 0.000 0.481 290 V N 6.083 125.953 119.914 -0.073 0.000 2.495 290 V HA 0.515 4.679 4.120 0.074 0.000 0.298 290 V C -0.282 175.880 176.094 0.114 0.000 1.031 290 V CA -0.705 61.612 62.300 0.027 0.000 0.871 290 V CB 1.658 33.482 31.823 0.001 0.000 0.988 290 V HN 0.840 nan 8.190 nan 0.000 0.432 291 I N 4.478 125.096 120.570 0.081 0.000 2.325 291 I HA 0.219 4.433 4.170 0.074 0.000 0.291 291 I C 0.794 176.946 176.117 0.059 0.000 1.019 291 I CA -0.028 61.308 61.300 0.059 0.000 1.302 291 I CB 1.765 39.720 38.000 -0.074 0.000 1.401 291 I HN 0.413 nan 8.210 nan 0.000 0.485 292 V N 5.321 125.296 119.914 0.103 0.000 3.307 292 V HA 0.290 4.454 4.120 0.074 0.000 0.253 292 V C 0.878 177.016 176.094 0.073 0.000 1.149 292 V CA 0.461 62.819 62.300 0.098 0.000 1.112 292 V CB 0.352 32.256 31.823 0.134 0.000 0.777 292 V HN 0.882 nan 8.190 nan 0.000 0.464 293 G N -0.725 108.115 108.800 0.067 0.000 2.698 293 G HA2 0.589 4.594 3.960 0.074 0.000 0.293 293 G HA3 0.589 4.594 3.960 0.074 0.000 0.293 293 G C -1.991 172.931 174.900 0.037 0.000 1.437 293 G CA -0.350 44.786 45.100 0.060 0.000 0.852 293 G HN -0.117 nan 8.290 nan 0.000 0.499 294 V N 1.408 121.335 119.914 0.021 0.000 2.577 294 V HA 0.454 4.618 4.120 0.074 0.000 0.303 294 V C -2.268 173.822 176.094 -0.006 0.000 1.042 294 V CA -1.472 60.825 62.300 -0.004 0.000 0.872 294 V CB 2.090 33.886 31.823 -0.045 0.000 0.998 294 V HN 0.660 nan 8.190 nan 0.000 0.423 295 P HA 0.154 nan 4.420 nan 0.000 0.265 295 P C -1.932 175.279 177.300 -0.147 0.000 1.193 295 P CA -0.956 62.068 63.100 -0.127 0.000 0.765 295 P CB 0.295 31.926 31.700 -0.114 0.000 0.823 296 P HA -0.137 nan 4.420 nan 0.000 0.225 296 P C 0.386 177.629 177.300 -0.095 0.000 1.148 296 P CA 1.334 64.364 63.100 -0.116 0.000 0.779 296 P CB 0.046 31.690 31.700 -0.095 0.000 0.780 297 D N -0.777 119.550 120.400 -0.120 0.000 2.427 297 D HA 0.002 4.687 4.640 0.074 0.000 0.224 297 D C 0.057 176.322 176.300 -0.059 0.000 1.157 297 D CA -0.337 53.618 54.000 -0.076 0.000 0.828 297 D CB -0.627 40.130 40.800 -0.072 0.000 0.974 297 D HN 0.038 nan 8.370 nan 0.000 0.498 298 S N -0.156 115.508 115.700 -0.060 0.000 2.549 298 S HA 0.054 4.568 4.470 0.074 0.000 0.286 298 S C 0.560 175.140 174.600 -0.033 0.000 1.314 298 S CA -0.580 57.594 58.200 -0.044 0.000 1.062 298 S CB 1.442 64.615 63.200 -0.044 0.000 0.865 298 S HN 0.121 nan 8.310 nan 0.000 0.498 299 Q N 2.234 122.020 119.800 -0.023 0.000 2.397 299 Q HA 0.252 4.636 4.340 0.074 0.000 0.193 299 Q C 0.322 176.312 176.000 -0.017 0.000 1.083 299 Q CA -0.298 55.495 55.803 -0.017 0.000 1.108 299 Q CB 0.289 29.021 28.738 -0.010 0.000 1.172 299 Q HN 0.802 nan 8.270 nan 0.000 0.617 300 N N 0.297 118.989 118.700 -0.012 0.000 2.482 300 N HA 0.169 4.953 4.740 0.074 0.000 0.260 300 N C -0.398 175.113 175.510 0.002 0.000 1.236 300 N CA -0.337 52.708 53.050 -0.010 0.000 0.938 300 N CB 0.481 38.964 38.487 -0.006 0.000 1.128 300 N HN 0.210 nan 8.380 nan 0.000 0.448 301 L N -0.849 120.381 121.223 0.011 0.000 2.387 301 L HA 0.661 5.046 4.340 0.074 0.000 0.266 301 L C 0.128 177.025 176.870 0.045 0.000 1.059 301 L CA -0.545 54.317 54.840 0.037 0.000 0.801 301 L CB 1.381 43.483 42.059 0.071 0.000 1.223 301 L HN 0.267 nan 8.230 nan 0.000 0.456 302 S N 1.735 117.463 115.700 0.045 0.000 2.519 302 S HA 0.892 5.406 4.470 0.074 0.000 0.309 302 S C -0.615 174.010 174.600 0.042 0.000 1.100 302 S CA -0.632 57.591 58.200 0.037 0.000 1.059 302 S CB 0.631 63.842 63.200 0.018 0.000 1.008 302 S HN 0.866 nan 8.310 nan 0.000 0.478 303 M N 3.148 122.776 119.600 0.047 0.000 2.569 303 M HA 0.612 5.137 4.480 0.074 0.000 0.279 303 M C -1.235 175.067 176.300 0.003 0.000 1.253 303 M CA -0.775 54.537 55.300 0.020 0.000 0.867 303 M CB 1.187 33.818 32.600 0.052 0.000 1.727 303 M HN 0.389 nan 8.290 nan 0.000 0.467 304 N N 2.102 120.781 118.700 -0.035 0.000 2.419 304 N HA 0.483 5.268 4.740 0.074 0.000 0.264 304 N C -2.077 173.409 175.510 -0.041 0.000 1.031 304 N CA -2.052 50.978 53.050 -0.034 0.000 0.951 304 N CB 1.402 39.861 38.487 -0.046 0.000 1.101 304 N HN 0.572 nan 8.380 nan 0.000 0.488 305 P HA -0.111 nan 4.420 nan 0.000 0.228 305 P C 1.295 178.575 177.300 -0.034 0.000 1.151 305 P CA 0.605 63.699 63.100 -0.010 0.000 0.770 305 P CB 0.313 32.018 31.700 0.008 0.000 0.786 306 M N -0.526 119.049 119.600 -0.043 0.000 2.346 306 M HA -0.080 4.444 4.480 0.074 0.000 0.263 306 M C 1.923 178.176 176.300 -0.079 0.000 1.064 306 M CA 1.352 56.621 55.300 -0.053 0.000 1.083 306 M CB -1.038 31.532 32.600 -0.050 0.000 1.399 306 M HN -0.170 nan 8.290 nan 0.000 0.435 307 L N -1.202 119.956 121.223 -0.107 0.000 2.127 307 L HA -0.235 4.150 4.340 0.074 0.000 0.211 307 L C 1.964 178.743 176.870 -0.152 0.000 1.089 307 L CA 1.044 55.789 54.840 -0.158 0.000 0.757 307 L CB -0.584 41.334 42.059 -0.234 0.000 0.899 307 L HN 0.364 nan 8.230 nan 0.000 0.434 308 L N -1.492 119.667 121.223 -0.107 0.000 2.249 308 L HA -0.108 4.276 4.340 0.074 0.000 0.207 308 L C 2.309 179.149 176.870 -0.050 0.000 1.090 308 L CA 0.093 54.890 54.840 -0.072 0.000 0.802 308 L CB -0.195 41.855 42.059 -0.014 0.000 0.947 308 L HN 0.183 nan 8.230 nan 0.000 0.453 309 L N 0.185 121.381 121.223 -0.045 0.000 2.191 309 L HA -0.174 4.210 4.340 0.074 0.000 0.212 309 L C 2.640 179.487 176.870 -0.039 0.000 1.103 309 L CA 1.775 56.595 54.840 -0.033 0.000 0.769 309 L CB -0.364 41.678 42.059 -0.028 0.000 0.908 309 L HN 0.308 nan 8.230 nan 0.000 0.438 310 S N -1.635 114.030 115.700 -0.058 0.000 2.453 310 S HA 0.205 4.719 4.470 0.074 0.000 0.231 310 S C 1.534 176.099 174.600 -0.058 0.000 1.005 310 S CA 0.511 58.674 58.200 -0.062 0.000 0.949 310 S CB -0.032 63.117 63.200 -0.085 0.000 0.774 310 S HN 0.610 nan 8.310 nan 0.000 0.510 311 G N 0.552 109.318 108.800 -0.057 0.000 2.370 311 G HA2 -0.086 3.918 3.960 0.074 0.000 0.174 311 G HA3 -0.086 3.918 3.960 0.074 0.000 0.174 311 G C 0.024 174.891 174.900 -0.055 0.000 1.002 311 G CA -0.759 44.317 45.100 -0.040 0.000 0.730 311 G HN 0.408 nan 8.290 nan 0.000 0.497 312 R N 0.509 120.954 120.500 -0.091 0.000 2.738 312 R HA 0.531 4.915 4.340 0.074 0.000 0.268 312 R C -0.393 175.878 176.300 -0.049 0.000 1.062 312 R CA 0.607 56.641 56.100 -0.110 0.000 1.158 312 R CB 0.485 30.678 30.300 -0.178 0.000 1.046 312 R HN 0.123 nan 8.270 nan 0.000 0.493 313 T N 1.303 115.838 114.554 -0.031 0.000 2.824 313 T HA 0.268 4.662 4.350 0.074 0.000 0.282 313 T C -1.454 173.315 174.700 0.115 0.000 0.993 313 T CA -0.524 61.603 62.100 0.045 0.000 0.967 313 T CB 1.072 69.967 68.868 0.045 0.000 0.960 313 T HN 0.388 nan 8.240 nan 0.000 0.441 314 W N 5.503 126.771 121.300 -0.053 0.000 2.600 314 W HA 0.603 5.308 4.660 0.074 0.000 0.325 314 W C -0.715 175.775 176.519 -0.048 0.000 1.034 314 W CA -1.555 55.753 57.345 -0.061 0.000 1.226 314 W CB 1.048 30.472 29.460 -0.060 0.000 1.379 314 W HN 0.683 nan 8.180 nan 0.000 0.466 315 K N 3.682 124.170 120.400 0.147 0.000 2.509 315 K HA 0.934 5.298 4.320 0.074 0.000 0.266 315 K C -0.568 175.980 176.600 -0.086 0.000 0.987 315 K CA -0.985 55.289 56.287 -0.022 0.000 0.868 315 K CB 1.999 34.508 32.500 0.014 0.000 1.421 315 K HN 0.504 nan 8.250 nan 0.000 0.444 316 G N -0.509 108.221 108.800 -0.116 0.000 2.733 316 G HA2 0.828 4.832 3.960 0.074 0.000 0.288 316 G HA3 0.828 4.832 3.960 0.074 0.000 0.288 316 G C -1.669 173.181 174.900 -0.083 0.000 1.373 316 G CA -0.662 44.375 45.100 -0.105 0.000 0.895 316 G HN 0.819 nan 8.290 nan 0.000 0.479 317 A N -0.829 121.947 122.820 -0.074 0.000 2.608 317 A HA 0.709 5.073 4.320 0.074 0.000 0.292 317 A C -1.435 176.115 177.584 -0.057 0.000 1.066 317 A CA -0.584 51.409 52.037 -0.073 0.000 0.676 317 A CB 0.833 19.797 19.000 -0.060 0.000 1.277 317 A HN 0.728 nan 8.150 nan 0.000 0.413 318 I N 0.646 121.182 120.570 -0.057 0.000 2.460 318 I HA 0.472 4.686 4.170 0.074 0.000 0.298 318 I C 0.301 176.547 176.117 0.215 0.000 0.989 318 I CA -0.364 60.961 61.300 0.042 0.000 1.173 318 I CB 1.204 39.127 38.000 -0.127 0.000 1.338 318 I HN 0.811 nan 8.210 nan 0.000 0.456 319 F N 5.809 125.838 119.950 0.132 0.000 3.091 319 F HA -0.260 4.311 4.527 0.074 0.000 0.288 319 F C 1.184 177.046 175.800 0.103 0.000 0.907 319 F CA 0.883 58.969 58.000 0.143 0.000 1.028 319 F CB -1.256 37.732 39.000 -0.021 0.000 1.022 319 F HN 0.853 nan 8.300 nan 0.000 0.665 320 G N -0.075 108.688 108.800 -0.062 0.000 2.187 320 G HA2 0.074 4.078 3.960 0.074 0.000 0.261 320 G HA3 0.074 4.078 3.960 0.074 0.000 0.261 320 G C 2.230 176.832 174.900 -0.495 0.000 1.000 320 G CA 1.178 46.090 45.100 -0.314 0.000 0.718 320 G HN 2.337 nan 8.290 nan 0.000 0.519 321 G N -2.003 106.665 108.800 -0.220 0.000 2.184 321 G HA2 -0.223 3.781 3.960 0.074 0.000 0.264 321 G HA3 -0.223 3.781 3.960 0.074 0.000 0.264 321 G C 0.356 175.188 174.900 -0.113 0.000 0.975 321 G CA 0.520 45.520 45.100 -0.167 0.000 0.642 321 G HN 1.195 nan 8.290 nan 0.000 0.536 322 F N 1.735 121.688 119.950 0.005 0.000 2.504 322 F HA 0.375 4.946 4.527 0.073 0.000 0.369 322 F C 1.356 177.259 175.800 0.172 0.000 1.082 322 F CA -0.393 57.634 58.000 0.045 0.000 1.216 322 F CB 0.719 39.664 39.000 -0.092 0.000 1.108 322 F HN -0.065 nan 8.300 nan 0.000 0.554 323 K N 2.461 123.060 120.400 0.332 0.000 2.419 323 K HA 0.023 4.387 4.320 0.074 0.000 0.282 323 K C 1.156 177.907 176.600 0.252 0.000 1.056 323 K CA 0.232 56.659 56.287 0.233 0.000 1.035 323 K CB 0.498 33.097 32.500 0.165 0.000 0.921 323 K HN 0.796 nan 8.250 nan 0.000 0.472 324 S N 3.336 119.163 115.700 0.213 0.000 2.357 324 S HA -0.180 4.335 4.470 0.074 0.000 0.221 324 S C 1.902 176.577 174.600 0.125 0.000 1.031 324 S CA 0.737 59.077 58.200 0.233 0.000 0.982 324 S CB -0.054 63.107 63.200 -0.064 0.000 0.853 324 S HN 0.632 nan 8.310 nan 0.000 0.458 325 K N 1.215 121.647 120.400 0.054 0.000 2.148 325 K HA -0.102 4.263 4.320 0.074 0.000 0.204 325 K C 1.391 178.017 176.600 0.044 0.000 1.050 325 K CA 1.518 57.825 56.287 0.032 0.000 0.942 325 K CB -0.221 32.284 32.500 0.009 0.000 0.724 325 K HN 0.252 nan 8.250 nan 0.000 0.446 326 D N -0.169 120.267 120.400 0.059 0.000 2.117 326 D HA -0.105 4.579 4.640 0.074 0.000 0.197 326 D C 1.808 178.132 176.300 0.040 0.000 0.987 326 D CA 1.275 55.308 54.000 0.055 0.000 0.829 326 D CB -0.071 40.774 40.800 0.075 0.000 0.961 326 D HN 0.109 nan 8.370 nan 0.000 0.460 327 S N -0.460 115.263 115.700 0.039 0.000 2.421 327 S HA -0.002 4.512 4.470 0.074 0.000 0.224 327 S C 2.281 176.808 174.600 -0.121 0.000 1.035 327 S CA -0.021 58.127 58.200 -0.086 0.000 0.953 327 S CB 0.162 63.243 63.200 -0.198 0.000 0.810 327 S HN 0.029 nan 8.310 nan 0.000 0.497 328 V N 3.127 123.039 119.914 -0.003 0.000 2.287 328 V HA -0.120 4.044 4.120 0.074 0.000 0.248 328 V C -0.877 175.225 176.094 0.012 0.000 1.053 328 V CA 1.873 64.191 62.300 0.029 0.000 1.027 328 V CB -1.600 30.294 31.823 0.118 0.000 0.646 328 V HN 0.335 nan 8.190 nan 0.000 0.447 329 P HA -0.125 nan 4.420 nan 0.000 0.218 329 P C 1.560 178.869 177.300 0.014 0.000 1.149 329 P CA 1.315 64.424 63.100 0.015 0.000 0.817 329 P CB -0.037 31.672 31.700 0.016 0.000 0.785 330 K N -0.549 119.853 120.400 0.003 0.000 2.057 330 K HA -0.060 4.304 4.320 0.074 0.000 0.206 330 K C 2.015 178.637 176.600 0.037 0.000 1.050 330 K CA 1.117 57.413 56.287 0.014 0.000 0.935 330 K CB -0.686 31.820 32.500 0.009 0.000 0.715 330 K HN 0.163 nan 8.250 nan 0.000 0.439 331 L N 0.539 121.768 121.223 0.011 0.000 2.083 331 L HA -0.173 4.211 4.340 0.074 0.000 0.209 331 L C 2.310 179.282 176.870 0.170 0.000 1.083 331 L CA 0.769 55.679 54.840 0.117 0.000 0.752 331 L CB -0.428 41.643 42.059 0.020 0.000 0.899 331 L HN -0.024 nan 8.230 nan 0.000 0.433 332 V N 0.040 120.001 119.914 0.078 0.000 2.358 332 V HA -0.261 3.903 4.120 0.074 0.000 0.246 332 V C 2.750 178.876 176.094 0.053 0.000 1.047 332 V CA 1.759 64.097 62.300 0.063 0.000 1.035 332 V CB -0.791 31.050 31.823 0.031 0.000 0.658 332 V HN 0.472 nan 8.190 nan 0.000 0.452 333 A N -0.169 122.666 122.820 0.025 0.000 1.933 333 A HA -0.249 4.115 4.320 0.074 0.000 0.218 333 A C 1.972 179.522 177.584 -0.056 0.000 1.175 333 A CA 1.972 54.004 52.037 -0.009 0.000 0.628 333 A CB -0.597 18.404 19.000 0.001 0.000 0.814 333 A HN 0.534 nan 8.150 nan 0.000 0.444 334 D N -1.121 119.257 120.400 -0.037 0.000 2.144 334 D HA -0.137 4.547 4.640 0.074 0.000 0.199 334 D C 1.560 177.562 176.300 -0.496 0.000 0.984 334 D CA 1.210 55.136 54.000 -0.123 0.000 0.834 334 D CB -0.405 40.480 40.800 0.142 0.000 0.955 334 D HN 0.504 nan 8.370 nan 0.000 0.465 335 F N 0.776 120.283 119.950 -0.740 0.000 2.186 335 F HA -0.115 4.457 4.527 0.075 0.000 0.299 335 F C 2.082 177.609 175.800 -0.455 0.000 1.090 335 F CA 0.971 58.434 58.000 -0.895 0.000 1.307 335 F CB -0.014 38.626 39.000 -0.601 0.000 1.019 335 F HN -0.185 nan 8.300 nan 0.000 0.489 336 M N -0.014 119.436 119.600 -0.250 0.000 2.394 336 M HA 0.070 4.594 4.480 0.074 0.000 0.264 336 M C 2.131 178.273 176.300 -0.263 0.000 1.073 336 M CA 1.114 56.273 55.300 -0.235 0.000 1.111 336 M CB -1.688 30.867 32.600 -0.075 0.000 1.401 336 M HN 0.283 nan 8.290 nan 0.000 0.448 337 A N 0.014 122.683 122.820 -0.252 0.000 2.238 337 A HA 0.040 4.404 4.320 0.074 0.000 0.208 337 A C 0.932 178.367 177.584 -0.249 0.000 1.177 337 A CA 0.148 52.065 52.037 -0.199 0.000 0.804 337 A CB -0.455 18.465 19.000 -0.133 0.000 0.823 337 A HN 0.555 nan 8.150 nan 0.000 0.482 338 K N -1.285 118.877 120.400 -0.397 0.000 3.069 338 K HA -0.239 4.125 4.320 0.074 0.000 0.267 338 K C 0.752 177.170 176.600 -0.302 0.000 1.082 338 K CA 1.191 57.229 56.287 -0.415 0.000 0.782 338 K CB -1.397 30.925 32.500 -0.297 0.000 1.230 338 K HN 0.564 nan 8.250 nan 0.000 0.488 339 K N -0.053 120.149 120.400 -0.331 0.000 2.148 339 K HA -0.066 4.298 4.320 0.074 0.000 0.204 339 K C 0.558 177.166 176.600 0.012 0.000 1.050 339 K CA 1.531 57.740 56.287 -0.130 0.000 0.942 339 K CB 0.031 32.512 32.500 -0.032 0.000 0.724 339 K HN 0.377 nan 8.250 nan 0.000 0.446 340 F N -2.628 117.305 119.950 -0.029 0.000 2.662 340 F HA 0.648 5.218 4.527 0.073 0.000 0.312 340 F C -1.255 174.541 175.800 -0.006 0.000 1.113 340 F CA -1.950 56.056 58.000 0.011 0.000 0.951 340 F CB 0.884 39.914 39.000 0.050 0.000 1.344 340 F HN -0.326 nan 8.300 nan 0.000 0.462 341 A N 1.687 124.691 122.820 0.306 0.000 2.312 341 A HA 0.750 5.114 4.320 0.074 0.000 0.326 341 A C -0.221 177.544 177.584 0.302 0.000 1.172 341 A CA -0.656 51.526 52.037 0.242 0.000 0.821 341 A CB 0.934 20.014 19.000 0.134 0.000 1.166 341 A HN 1.003 nan 8.150 nan 0.000 0.493 342 L N 0.448 121.860 121.223 0.315 0.000 2.575 342 L HA 0.083 4.467 4.340 0.074 0.000 0.228 342 L C 1.132 178.039 176.870 0.063 0.000 1.075 342 L CA 0.109 54.993 54.840 0.074 0.000 0.867 342 L CB -0.063 41.885 42.059 -0.185 0.000 1.097 342 L HN 0.675 nan 8.230 nan 0.000 0.485 343 D N 1.155 121.616 120.400 0.102 0.000 2.133 343 D HA -0.163 4.522 4.640 0.074 0.000 0.195 343 D C -0.642 175.688 176.300 0.049 0.000 0.997 343 D CA 1.498 55.536 54.000 0.062 0.000 0.840 343 D CB -1.282 39.555 40.800 0.062 0.000 0.947 343 D HN 0.237 nan 8.370 nan 0.000 0.452 344 P HA -0.100 nan 4.420 nan 0.000 0.220 344 P C 1.581 178.916 177.300 0.059 0.000 1.144 344 P CA 0.818 63.953 63.100 0.058 0.000 0.800 344 P CB -0.132 31.612 31.700 0.073 0.000 0.772 345 L N -1.687 119.575 121.223 0.064 0.000 2.418 345 L HA 0.079 4.463 4.340 0.074 0.000 0.218 345 L C 1.264 178.164 176.870 0.051 0.000 1.125 345 L CA 0.226 55.106 54.840 0.066 0.000 0.835 345 L CB -0.422 41.685 42.059 0.081 0.000 0.953 345 L HN -0.123 nan 8.230 nan 0.000 0.454 346 I N 0.516 121.107 120.570 0.035 0.000 2.291 346 I HA 0.037 4.251 4.170 0.074 0.000 0.290 346 I C 1.240 177.365 176.117 0.013 0.000 1.050 346 I CA -0.044 61.272 61.300 0.026 0.000 1.245 346 I CB 1.348 39.354 38.000 0.009 0.000 1.405 346 I HN 0.061 nan 8.210 nan 0.000 0.478 347 T N 0.419 115.001 114.554 0.045 0.000 2.990 347 T HA 0.216 4.610 4.350 0.074 0.000 0.250 347 T C 0.341 174.859 174.700 -0.302 0.000 1.041 347 T CA 0.253 62.330 62.100 -0.037 0.000 1.010 347 T CB 0.011 68.946 68.868 0.113 0.000 1.003 347 T HN 0.494 nan 8.240 nan 0.000 0.499 348 H N -0.424 118.633 119.070 -0.022 0.000 2.954 348 H HA 0.722 5.323 4.556 0.074 0.000 0.361 348 H C -1.522 173.784 175.328 -0.036 0.000 1.122 348 H CA -0.730 55.301 56.048 -0.030 0.000 1.217 348 H CB 2.224 31.963 29.762 -0.039 0.000 1.776 348 H HN 0.047 nan 8.280 nan 0.000 0.533 349 V N 4.119 124.066 119.914 0.056 0.000 2.638 349 V HA 0.478 4.642 4.120 0.074 0.000 0.306 349 V C -0.662 175.435 176.094 0.005 0.000 1.052 349 V CA -0.614 61.696 62.300 0.017 0.000 0.885 349 V CB 1.848 33.670 31.823 -0.002 0.000 0.999 349 V HN 0.515 nan 8.190 nan 0.000 0.424 350 L N 5.793 127.002 121.223 -0.023 0.000 2.371 350 L HA 0.624 5.008 4.340 0.074 0.000 0.262 350 L C -2.509 174.317 176.870 -0.074 0.000 1.006 350 L CA -1.963 52.850 54.840 -0.045 0.000 0.818 350 L CB 3.335 45.358 42.059 -0.060 0.000 1.354 350 L HN 0.405 nan 8.230 nan 0.000 0.415 351 P HA -0.033 nan 4.420 nan 0.000 0.272 351 P C 0.565 177.783 177.300 -0.137 0.000 1.223 351 P CA -0.188 62.859 63.100 -0.087 0.000 0.784 351 P CB 0.627 32.293 31.700 -0.057 0.000 0.923 352 F N 2.695 122.409 119.950 -0.393 0.000 2.154 352 F HA -0.225 4.346 4.527 0.073 0.000 0.301 352 F C 1.584 177.199 175.800 -0.308 0.000 1.087 352 F CA 1.926 59.617 58.000 -0.516 0.000 1.274 352 F CB -0.673 37.813 39.000 -0.857 0.000 1.009 352 F HN 0.277 nan 8.300 nan 0.000 0.485 353 E N 0.121 120.079 120.200 -0.405 0.000 2.418 353 E HA -0.093 4.301 4.350 0.074 0.000 0.197 353 E C 1.272 177.669 176.600 -0.338 0.000 1.026 353 E CA 0.771 56.905 56.400 -0.444 0.000 0.862 353 E CB -0.241 29.340 29.700 -0.198 0.000 0.799 353 E HN 0.392 nan 8.360 nan 0.000 0.518 354 K N 0.457 120.697 120.400 -0.267 0.000 2.577 354 K HA 0.184 4.548 4.320 0.074 0.000 0.210 354 K C 1.338 177.819 176.600 -0.198 0.000 1.048 354 K CA -0.139 56.038 56.287 -0.185 0.000 1.188 354 K CB 0.099 32.528 32.500 -0.118 0.000 0.910 354 K HN 0.183 nan 8.250 nan 0.000 0.483 355 I N 1.106 121.483 120.570 -0.322 0.000 2.194 355 I HA -0.381 3.833 4.170 0.074 0.000 0.246 355 I C 1.465 177.549 176.117 -0.054 0.000 1.093 355 I CA 1.539 62.655 61.300 -0.307 0.000 1.355 355 I CB 0.107 37.731 38.000 -0.626 0.000 1.046 355 I HN 0.323 nan 8.210 nan 0.000 0.413 356 N N 0.852 119.523 118.700 -0.047 0.000 2.120 356 N HA -0.281 4.503 4.740 0.074 0.000 0.188 356 N C 1.734 177.292 175.510 0.080 0.000 1.024 356 N CA 1.827 54.920 53.050 0.072 0.000 0.852 356 N CB -0.417 38.086 38.487 0.028 0.000 1.003 356 N HN 0.599 nan 8.380 nan 0.000 0.424 357 E N 0.618 120.821 120.200 0.005 0.000 2.118 357 E HA -0.138 4.257 4.350 0.074 0.000 0.195 357 E C 1.957 178.544 176.600 -0.022 0.000 0.992 357 E CA 1.521 57.915 56.400 -0.010 0.000 0.804 357 E CB -0.361 29.318 29.700 -0.035 0.000 0.741 357 E HN 0.325 nan 8.360 nan 0.000 0.458 358 G N -0.395 108.386 108.800 -0.033 0.000 2.408 358 G HA2 -0.221 3.783 3.960 0.074 0.000 0.217 358 G HA3 -0.221 3.783 3.960 0.074 0.000 0.217 358 G C 1.192 176.005 174.900 -0.145 0.000 1.150 358 G CA 0.611 45.644 45.100 -0.113 0.000 0.776 358 G HN 0.278 nan 8.290 nan 0.000 0.542 359 F N 1.517 121.423 119.950 -0.073 0.000 2.206 359 F HA 0.043 4.620 4.527 0.083 0.000 0.298 359 F C 2.399 178.188 175.800 -0.018 0.000 1.090 359 F CA 1.166 59.160 58.000 -0.009 0.000 1.323 359 F CB 0.005 39.056 39.000 0.084 0.000 1.028 359 F HN 0.050 nan 8.300 nan 0.000 0.492 360 D N 0.403 120.877 120.400 0.124 0.000 2.123 360 D HA -0.182 4.502 4.640 0.074 0.000 0.196 360 D C 2.460 178.745 176.300 -0.025 0.000 0.992 360 D CA 1.223 55.248 54.000 0.042 0.000 0.833 360 D CB -0.691 40.120 40.800 0.019 0.000 0.954 360 D HN 0.236 nan 8.370 nan 0.000 0.455 361 L N 0.161 121.330 121.223 -0.090 0.000 2.079 361 L HA -0.186 4.198 4.340 0.074 0.000 0.210 361 L C 2.477 179.253 176.870 -0.157 0.000 1.081 361 L CA 0.581 55.314 54.840 -0.179 0.000 0.752 361 L CB -0.349 41.515 42.059 -0.325 0.000 0.896 361 L HN 0.079 nan 8.230 nan 0.000 0.433 362 L N -0.220 120.915 121.223 -0.147 0.000 2.027 362 L HA -0.169 4.215 4.340 0.074 0.000 0.206 362 L C 2.673 179.512 176.870 -0.051 0.000 1.074 362 L CA 1.639 56.401 54.840 -0.130 0.000 0.745 362 L CB -0.312 41.620 42.059 -0.212 0.000 0.898 362 L HN 0.041 nan 8.230 nan 0.000 0.433 363 R N -0.628 119.869 120.500 -0.007 0.000 2.148 363 R HA -0.042 4.343 4.340 0.074 0.000 0.223 363 R C 2.269 178.578 176.300 0.014 0.000 1.088 363 R CA 1.159 57.276 56.100 0.029 0.000 0.985 363 R CB -0.339 30.000 30.300 0.064 0.000 0.880 363 R HN 0.638 nan 8.270 nan 0.000 0.451 364 S N -1.126 114.569 115.700 -0.008 0.000 2.528 364 S HA 0.109 4.623 4.470 0.074 0.000 0.219 364 S C 1.504 176.098 174.600 -0.010 0.000 0.985 364 S CA 0.418 58.613 58.200 -0.008 0.000 0.914 364 S CB 0.678 63.866 63.200 -0.020 0.000 0.776 364 S HN 0.454 nan 8.310 nan 0.000 0.526 365 G N 1.239 110.029 108.800 -0.017 0.000 2.179 365 G HA2 -0.331 3.673 3.960 0.074 0.000 0.260 365 G HA3 -0.331 3.673 3.960 0.074 0.000 0.260 365 G C 0.540 175.429 174.900 -0.018 0.000 0.977 365 G CA 0.513 45.606 45.100 -0.011 0.000 0.641 365 G HN 0.569 nan 8.290 nan 0.000 0.533 366 E N 0.537 120.711 120.200 -0.043 0.000 2.152 366 E HA 0.078 4.472 4.350 0.074 0.000 0.192 366 E C 1.580 178.167 176.600 -0.022 0.000 0.983 366 E CA 0.993 57.372 56.400 -0.035 0.000 0.818 366 E CB -0.039 29.620 29.700 -0.068 0.000 0.758 366 E HN 0.732 nan 8.360 nan 0.000 0.467 367 S N -0.098 115.530 115.700 -0.120 0.000 2.541 367 S HA 0.228 4.742 4.470 0.074 0.000 0.283 367 S C 1.149 175.761 174.600 0.020 0.000 1.196 367 S CA -0.945 57.213 58.200 -0.069 0.000 1.062 367 S CB 1.413 64.453 63.200 -0.266 0.000 1.009 367 S HN 0.063 nan 8.310 nan 0.000 0.502 368 I N 0.888 121.509 120.570 0.086 0.000 2.162 368 I HA 0.141 4.356 4.170 0.074 0.000 0.238 368 I C 1.217 177.359 176.117 0.041 0.000 1.076 368 I CA 1.283 62.619 61.300 0.061 0.000 1.353 368 I CB -0.513 37.531 38.000 0.073 0.000 1.063 368 I HN 0.631 nan 8.210 nan 0.000 0.408 369 R N -0.025 120.510 120.500 0.058 0.000 2.584 369 R HA 0.377 4.761 4.340 0.074 0.000 0.276 369 R C -1.168 175.157 176.300 0.042 0.000 1.046 369 R CA -0.264 55.851 56.100 0.024 0.000 0.906 369 R CB 2.242 32.560 30.300 0.029 0.000 1.215 369 R HN -0.005 nan 8.270 nan 0.000 0.449 370 T N 3.994 118.536 114.554 -0.020 0.000 2.794 370 T HA 0.503 4.897 4.350 0.074 0.000 0.280 370 T C 0.284 174.966 174.700 -0.029 0.000 0.987 370 T CA -0.543 61.549 62.100 -0.014 0.000 0.993 370 T CB 0.958 69.771 68.868 -0.092 0.000 0.939 370 T HN 0.221 nan 8.240 nan 0.000 0.449 371 I N 3.923 124.490 120.570 -0.006 0.000 2.359 371 I HA 0.391 4.605 4.170 0.074 0.000 0.294 371 I C -0.039 176.061 176.117 -0.028 0.000 0.987 371 I CA -0.839 60.457 61.300 -0.007 0.000 1.225 371 I CB 1.243 39.245 38.000 0.004 0.000 1.366 371 I HN 0.477 nan 8.210 nan 0.000 0.466 372 L N 5.689 126.890 121.223 -0.038 0.000 2.295 372 L HA 0.476 4.861 4.340 0.074 0.000 0.285 372 L C 0.395 177.182 176.870 -0.140 0.000 1.035 372 L CA -0.494 54.282 54.840 -0.108 0.000 0.806 372 L CB 1.770 43.745 42.059 -0.140 0.000 1.214 372 L HN 0.663 nan 8.230 nan 0.000 0.426 373 T N -1.160 113.293 114.554 -0.168 0.000 2.888 373 T HA 0.663 5.057 4.350 0.074 0.000 0.284 373 T C -0.323 174.245 174.700 -0.221 0.000 1.017 373 T CA -0.600 61.443 62.100 -0.096 0.000 1.022 373 T CB 1.432 70.294 68.868 -0.011 0.000 1.013 373 T HN 0.099 nan 8.240 nan 0.000 0.465 374 F N 0.000 119.941 119.950 -0.015 0.000 2.286 374 F HA 0.000 4.568 4.527 0.068 0.000 0.279 374 F CA 0.000 57.981 58.000 -0.031 0.000 1.383 374 F CB 0.000 38.915 39.000 -0.141 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574