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 3bto_1_B 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 0.000 174.584 174.600 -0.026 0.000 1.055 1 S CA 0.000 58.193 58.200 -0.013 0.000 1.107 1 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 2 T N 1.127 115.659 114.554 -0.037 0.000 3.069 2 T HA 0.697 5.047 4.350 -0.001 0.000 0.252 2 T C 0.718 175.378 174.700 -0.067 0.000 1.053 2 T CA 0.589 62.647 62.100 -0.070 0.000 0.964 2 T CB 0.276 69.069 68.868 -0.124 0.000 1.005 2 T HN 0.811 nan 8.240 nan 0.000 0.532 3 A N 0.923 123.716 122.820 -0.044 0.000 2.498 3 A HA 0.526 4.845 4.320 -0.001 0.000 0.239 3 A C 1.796 179.356 177.584 -0.040 0.000 1.068 3 A CA 0.303 52.317 52.037 -0.039 0.000 0.766 3 A CB -0.993 17.992 19.000 -0.026 0.000 1.003 3 A HN 1.345 nan 8.150 nan 0.000 0.497 4 G N 1.382 110.156 108.800 -0.042 0.000 2.220 4 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.269 4 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.269 4 G C 0.295 175.169 174.900 -0.043 0.000 0.977 4 G CA 1.140 46.216 45.100 -0.040 0.000 0.634 4 G HN 0.887 nan 8.290 nan 0.000 0.539 5 K N -0.221 120.147 120.400 -0.053 0.000 2.281 5 K HA 0.647 4.966 4.320 -0.001 0.000 0.242 5 K C 0.333 176.891 176.600 -0.070 0.000 0.971 5 K CA -1.025 55.229 56.287 -0.054 0.000 0.834 5 K CB 2.682 35.152 32.500 -0.051 0.000 1.181 5 K HN 0.015 nan 8.250 nan 0.000 0.435 6 V N 2.777 122.657 119.914 -0.057 0.000 2.694 6 V HA 0.004 4.123 4.120 -0.001 0.000 0.306 6 V C 0.319 176.361 176.094 -0.087 0.000 1.054 6 V CA 0.385 62.648 62.300 -0.061 0.000 1.161 6 V CB -0.015 31.788 31.823 -0.033 0.000 0.916 6 V HN 0.526 nan 8.190 nan 0.000 0.490 7 I N 5.287 125.785 120.570 -0.120 0.000 2.354 7 I HA 0.367 4.537 4.170 -0.001 0.000 0.292 7 I C 0.178 176.250 176.117 -0.075 0.000 0.989 7 I CA -0.558 60.638 61.300 -0.172 0.000 1.188 7 I CB 1.286 39.035 38.000 -0.418 0.000 1.342 7 I HN 0.546 nan 8.210 nan 0.000 0.457 8 K N 6.172 126.550 120.400 -0.038 0.000 2.227 8 K HA 0.569 4.889 4.320 -0.001 0.000 0.280 8 K C -0.679 175.956 176.600 0.059 0.000 1.041 8 K CA -0.457 55.846 56.287 0.027 0.000 0.905 8 K CB 1.290 33.811 32.500 0.035 0.000 1.068 8 K HN 0.790 nan 8.250 nan 0.000 0.470 9 C N 0.223 119.595 119.300 0.120 0.000 3.320 9 C HA 0.496 4.955 4.460 -0.001 0.000 0.335 9 C C -1.457 173.655 174.990 0.204 0.000 1.430 9 C CA -1.384 57.745 59.018 0.185 0.000 1.271 9 C CB 1.288 29.203 27.740 0.292 0.000 1.609 9 C HN 0.554 nan 8.230 nan 0.000 0.457 10 K N 1.320 121.865 120.400 0.242 0.000 2.249 10 K HA 0.750 5.070 4.320 -0.001 0.000 0.280 10 K C 0.092 176.912 176.600 0.367 0.000 1.033 10 K CA 0.414 56.874 56.287 0.287 0.000 0.946 10 K CB 1.340 34.042 32.500 0.336 0.000 1.005 10 K HN 1.213 nan 8.250 nan 0.000 0.469 11 A N 0.900 123.918 122.820 0.330 0.000 2.566 11 A HA 0.731 5.051 4.320 -0.001 0.000 0.292 11 A C -1.360 176.404 177.584 0.299 0.000 1.112 11 A CA -0.719 51.536 52.037 0.365 0.000 0.707 11 A CB 1.662 20.730 19.000 0.113 0.000 1.302 11 A HN 0.568 nan 8.150 nan 0.000 0.409 12 A N 0.944 123.959 122.820 0.326 0.000 2.444 12 A HA 0.582 4.901 4.320 -0.001 0.000 0.332 12 A C -0.480 177.180 177.584 0.128 0.000 1.430 12 A CA -0.302 51.790 52.037 0.092 0.000 0.975 12 A CB -0.357 18.535 19.000 -0.180 0.000 1.147 12 A HN 1.059 nan 8.150 nan 0.000 0.524 13 V N 3.263 123.192 119.914 0.025 0.000 2.509 13 V HA 0.280 4.399 4.120 -0.001 0.000 0.284 13 V C -0.127 175.847 176.094 -0.200 0.000 1.047 13 V CA -0.411 61.755 62.300 -0.223 0.000 0.952 13 V CB 1.388 32.876 31.823 -0.558 0.000 0.988 13 V HN 0.748 nan 8.190 nan 0.000 0.469 14 L N 4.704 125.782 121.223 -0.242 0.000 2.283 14 L HA 0.418 4.757 4.340 -0.001 0.000 0.281 14 L C 0.029 176.741 176.870 -0.264 0.000 1.033 14 L CA 0.279 54.964 54.840 -0.258 0.000 0.848 14 L CB 0.741 42.644 42.059 -0.260 0.000 1.226 14 L HN 0.731 nan 8.230 nan 0.000 0.429 15 W N 2.252 123.509 121.300 -0.073 0.000 2.523 15 W HA 0.163 4.823 4.660 -0.001 0.000 0.278 15 W C 0.652 177.141 176.519 -0.051 0.000 1.236 15 W CA -0.011 57.311 57.345 -0.039 0.000 1.306 15 W CB 0.478 29.917 29.460 -0.035 0.000 1.101 15 W HN 0.417 nan 8.180 nan 0.000 0.577 16 E N -0.675 119.605 120.200 0.134 0.000 2.393 16 E HA 0.164 4.513 4.350 -0.001 0.000 0.273 16 E C -0.877 175.689 176.600 -0.056 0.000 0.918 16 E CA -0.802 55.623 56.400 0.040 0.000 0.773 16 E CB 2.109 31.834 29.700 0.041 0.000 1.275 16 E HN -0.153 nan 8.360 nan 0.000 0.451 17 E N 1.337 121.505 120.200 -0.053 0.000 2.404 17 E HA 0.049 4.398 4.350 -0.001 0.000 0.261 17 E C -0.535 176.012 176.600 -0.089 0.000 1.074 17 E CA 0.174 56.523 56.400 -0.085 0.000 0.917 17 E CB 0.458 30.126 29.700 -0.054 0.000 0.965 17 E HN 0.389 nan 8.360 nan 0.000 0.433 18 K N 0.509 120.842 120.400 -0.113 0.000 3.129 18 K HA -0.170 4.149 4.320 -0.001 0.000 0.273 18 K C -0.568 175.966 176.600 -0.110 0.000 1.123 18 K CA 0.723 56.952 56.287 -0.097 0.000 0.800 18 K CB -0.732 31.735 32.500 -0.054 0.000 1.238 18 K HN 0.283 nan 8.250 nan 0.000 0.492 19 K N -0.145 120.156 120.400 -0.164 0.000 2.395 19 K HA 0.480 4.799 4.320 -0.001 0.000 0.247 19 K C -2.627 173.816 176.600 -0.262 0.000 0.973 19 K CA -2.334 53.861 56.287 -0.152 0.000 0.828 19 K CB 1.195 33.635 32.500 -0.101 0.000 1.272 19 K HN -0.252 nan 8.250 nan 0.000 0.439 20 P HA 0.110 nan 4.420 nan 0.000 0.268 20 P C -0.357 176.799 177.300 -0.240 0.000 1.208 20 P CA -0.027 62.956 63.100 -0.196 0.000 0.777 20 P CB 0.195 31.853 31.700 -0.069 0.000 0.875 21 F N -0.060 119.783 119.950 -0.177 0.000 2.496 21 F HA 0.179 4.705 4.527 -0.001 0.000 0.344 21 F C 1.514 177.265 175.800 -0.082 0.000 1.155 21 F CA 0.578 58.480 58.000 -0.163 0.000 1.302 21 F CB 0.323 39.166 39.000 -0.261 0.000 1.159 21 F HN 0.112 nan 8.300 nan 0.000 0.595 22 S N 3.836 119.641 115.700 0.175 0.000 2.498 22 S HA 0.460 4.929 4.470 -0.001 0.000 0.324 22 S C -0.589 174.075 174.600 0.106 0.000 1.071 22 S CA -0.832 57.467 58.200 0.165 0.000 1.113 22 S CB -0.173 63.234 63.200 0.345 0.000 0.976 22 S HN 0.377 nan 8.310 nan 0.000 0.462 23 I N 6.065 126.649 120.570 0.023 0.000 2.363 23 I HA 0.304 4.473 4.170 -0.001 0.000 0.292 23 I C 0.539 176.693 176.117 0.063 0.000 1.075 23 I CA 0.353 61.641 61.300 -0.021 0.000 1.333 23 I CB -0.344 37.570 38.000 -0.143 0.000 1.415 23 I HN 0.806 nan 8.210 nan 0.000 0.502 24 E N 4.607 124.875 120.200 0.113 0.000 2.437 24 E HA 0.378 4.727 4.350 -0.001 0.000 0.280 24 E C -1.190 175.497 176.600 0.146 0.000 1.044 24 E CA -0.985 55.495 56.400 0.134 0.000 0.826 24 E CB 1.442 31.247 29.700 0.175 0.000 1.358 24 E HN 0.422 nan 8.360 nan 0.000 0.459 25 E N 1.126 121.408 120.200 0.136 0.000 2.344 25 E HA 0.300 4.649 4.350 -0.001 0.000 0.270 25 E C -0.415 176.268 176.600 0.139 0.000 1.021 25 E CA -0.587 55.893 56.400 0.133 0.000 0.887 25 E CB 1.132 30.897 29.700 0.109 0.000 0.997 25 E HN 0.441 nan 8.360 nan 0.000 0.429 26 V N 0.857 120.856 119.914 0.141 0.000 3.074 26 V HA 0.561 4.680 4.120 -0.001 0.000 0.314 26 V C -0.750 175.432 176.094 0.147 0.000 1.117 26 V CA -0.955 61.432 62.300 0.145 0.000 1.014 26 V CB 1.886 33.792 31.823 0.139 0.000 1.057 26 V HN 0.690 nan 8.190 nan 0.000 0.438 27 E N 1.242 121.529 120.200 0.145 0.000 2.151 27 E HA 0.636 4.986 4.350 -0.001 0.000 0.275 27 E C -1.385 175.288 176.600 0.121 0.000 0.936 27 E CA -0.756 55.706 56.400 0.104 0.000 0.777 27 E CB 2.316 32.058 29.700 0.071 0.000 1.108 27 E HN 0.605 nan 8.360 nan 0.000 0.401 28 V N 2.452 122.404 119.914 0.064 0.000 2.357 28 V HA 0.406 4.525 4.120 -0.001 0.000 0.284 28 V C 0.302 176.353 176.094 -0.072 0.000 1.018 28 V CA -0.837 61.458 62.300 -0.008 0.000 0.841 28 V CB 1.168 33.014 31.823 0.039 0.000 0.991 28 V HN 0.809 nan 8.190 nan 0.000 0.437 29 A N 8.154 130.915 122.820 -0.099 0.000 2.425 29 A HA 0.632 4.951 4.320 -0.001 0.000 0.242 29 A C -2.116 175.416 177.584 -0.086 0.000 1.077 29 A CA -1.050 50.940 52.037 -0.078 0.000 0.781 29 A CB -0.153 18.807 19.000 -0.066 0.000 1.020 29 A HN 0.649 nan 8.150 nan 0.000 0.494 30 P HA 0.189 nan 4.420 nan 0.000 0.269 30 P C -2.649 174.615 177.300 -0.059 0.000 1.209 30 P CA -1.175 61.887 63.100 -0.064 0.000 0.776 30 P CB -0.383 31.285 31.700 -0.055 0.000 0.876 31 P HA 0.074 nan 4.420 nan 0.000 0.268 31 P C -0.121 177.151 177.300 -0.047 0.000 1.204 31 P CA 0.411 63.482 63.100 -0.048 0.000 0.768 31 P CB 0.748 32.425 31.700 -0.038 0.000 0.842 32 K N 1.607 121.981 120.400 -0.044 0.000 2.362 32 K HA 0.544 4.864 4.320 -0.001 0.000 0.245 32 K C 0.472 177.044 176.600 -0.047 0.000 1.040 32 K CA -0.871 55.391 56.287 -0.041 0.000 0.961 32 K CB 0.356 32.838 32.500 -0.031 0.000 1.252 32 K HN 0.469 nan 8.250 nan 0.000 0.503 33 A N 0.828 123.618 122.820 -0.050 0.000 2.565 33 A HA -0.018 4.301 4.320 -0.001 0.000 0.237 33 A C -0.409 177.149 177.584 -0.043 0.000 1.053 33 A CA 0.480 52.451 52.037 -0.109 0.000 0.755 33 A CB -0.870 18.096 19.000 -0.056 0.000 0.980 33 A HN 0.919 nan 8.150 nan 0.000 0.506 34 H N -0.609 118.445 119.070 -0.026 0.000 2.861 34 H HA -0.161 4.394 4.556 -0.001 0.000 0.289 34 H C -0.066 175.243 175.328 -0.031 0.000 1.176 34 H CA 1.550 57.582 56.048 -0.027 0.000 1.146 34 H CB -1.432 28.313 29.762 -0.028 0.000 1.330 34 H HN 0.856 nan 8.280 nan 0.000 0.379 35 E N -0.141 120.071 120.200 0.020 0.000 2.299 35 E HA 0.663 5.012 4.350 -0.001 0.000 0.265 35 E C -0.580 176.014 176.600 -0.010 0.000 0.911 35 E CA -1.109 55.293 56.400 0.003 0.000 0.789 35 E CB 3.122 32.811 29.700 -0.018 0.000 1.246 35 E HN -0.019 nan 8.360 nan 0.000 0.427 36 V N 1.740 121.651 119.914 -0.005 0.000 2.577 36 V HA 0.382 4.502 4.120 -0.001 0.000 0.303 36 V C -0.549 175.547 176.094 0.003 0.000 1.042 36 V CA -0.778 61.521 62.300 -0.003 0.000 0.872 36 V CB 1.763 33.587 31.823 0.002 0.000 0.998 36 V HN 0.546 nan 8.190 nan 0.000 0.423 37 R N 4.661 125.166 120.500 0.009 0.000 2.255 37 R HA 0.713 5.052 4.340 -0.001 0.000 0.326 37 R C -1.192 175.145 176.300 0.061 0.000 0.986 37 R CA -0.424 55.697 56.100 0.035 0.000 0.847 37 R CB 0.928 31.244 30.300 0.027 0.000 1.111 37 R HN 0.720 nan 8.270 nan 0.000 0.452 38 I N 3.893 124.496 120.570 0.056 0.000 2.377 38 I HA 0.261 4.430 4.170 -0.001 0.000 0.293 38 I C -0.049 176.016 176.117 -0.086 0.000 0.987 38 I CA -0.796 60.502 61.300 -0.003 0.000 1.185 38 I CB 1.890 39.864 38.000 -0.043 0.000 1.341 38 I HN 0.456 nan 8.210 nan 0.000 0.455 39 K N 6.532 126.806 120.400 -0.210 0.000 2.284 39 K HA 0.316 4.636 4.320 -0.001 0.000 0.287 39 K C -0.374 175.908 176.600 -0.530 0.000 1.081 39 K CA -0.698 55.219 56.287 -0.618 0.000 0.910 39 K CB 0.665 32.899 32.500 -0.443 0.000 1.088 39 K HN 0.455 nan 8.250 nan 0.000 0.478 40 M N 4.073 123.231 119.600 -0.737 0.000 2.245 40 M HA -0.015 4.464 4.480 -0.001 0.000 0.344 40 M C 0.263 176.199 176.300 -0.607 0.000 1.170 40 M CA 0.402 55.241 55.300 -0.768 0.000 1.135 40 M CB 1.400 33.175 32.600 -1.374 0.000 1.574 40 M HN 0.536 nan 8.290 nan 0.000 0.452 41 V N 2.177 121.952 119.914 -0.231 0.000 3.013 41 V HA 0.549 4.668 4.120 -0.001 0.000 0.238 41 V C 0.106 176.347 176.094 0.245 0.000 1.161 41 V CA 0.756 63.064 62.300 0.014 0.000 1.170 41 V CB 0.409 32.224 31.823 -0.014 0.000 0.917 41 V HN 0.898 nan 8.190 nan 0.000 0.478 42 A N -0.910 122.038 122.820 0.213 0.000 2.547 42 A HA 0.737 5.056 4.320 -0.001 0.000 0.297 42 A C -0.741 176.987 177.584 0.240 0.000 1.056 42 A CA -0.097 52.084 52.037 0.240 0.000 0.688 42 A CB 2.067 21.127 19.000 0.100 0.000 1.282 42 A HN 0.036 nan 8.150 nan 0.000 0.400 43 T N 0.285 114.989 114.554 0.249 0.000 2.933 43 T HA 0.675 5.025 4.350 -0.001 0.000 0.305 43 T C 0.073 174.864 174.700 0.152 0.000 1.092 43 T CA 0.333 62.575 62.100 0.236 0.000 1.008 43 T CB 1.364 70.493 68.868 0.434 0.000 1.102 43 T HN 1.680 nan 8.240 nan 0.000 0.469 44 G N 2.538 111.400 108.800 0.103 0.000 2.437 44 G HA2 0.659 4.618 3.960 -0.001 0.000 0.319 44 G HA3 0.659 4.618 3.960 -0.001 0.000 0.319 44 G C -0.565 174.369 174.900 0.057 0.000 1.158 44 G CA -0.755 44.371 45.100 0.044 0.000 0.899 44 G HN 0.834 nan 8.290 nan 0.000 0.502 45 I N 1.137 121.678 120.570 -0.048 0.000 2.291 45 I HA 0.188 4.358 4.170 -0.001 0.000 0.290 45 I C 0.442 176.479 176.117 -0.132 0.000 1.050 45 I CA -0.427 60.774 61.300 -0.165 0.000 1.245 45 I CB 0.844 38.529 38.000 -0.525 0.000 1.405 45 I HN 0.358 nan 8.210 nan 0.000 0.478 46 C N 6.142 125.429 119.300 -0.021 0.000 2.398 46 C HA 0.351 4.810 4.460 -0.001 0.000 0.364 46 C C 2.069 177.070 174.990 0.019 0.000 1.219 46 C CA -0.565 58.470 59.018 0.029 0.000 2.312 46 C CB 1.275 29.075 27.740 0.100 0.000 2.428 46 C HN 0.944 nan 8.230 nan 0.000 0.564 47 R N 2.054 122.534 120.500 -0.033 0.000 2.152 47 R HA -0.047 4.292 4.340 -0.001 0.000 0.232 47 R C 2.117 178.237 176.300 -0.301 0.000 1.117 47 R CA 2.281 58.284 56.100 -0.162 0.000 0.981 47 R CB -0.633 29.564 30.300 -0.171 0.000 0.870 47 R HN 0.837 nan 8.270 nan 0.000 0.451 48 S N 0.720 116.361 115.700 -0.098 0.000 2.382 48 S HA -0.103 4.366 4.470 -0.001 0.000 0.228 48 S C 1.140 175.820 174.600 0.133 0.000 1.027 48 S CA 1.369 59.561 58.200 -0.013 0.000 0.991 48 S CB -0.251 62.941 63.200 -0.013 0.000 0.823 48 S HN 0.442 nan 8.310 nan 0.000 0.469 49 D N 1.095 121.679 120.400 0.306 0.000 2.144 49 D HA -0.117 4.523 4.640 -0.001 0.000 0.199 49 D C 1.596 178.159 176.300 0.438 0.000 0.984 49 D CA 1.061 55.294 54.000 0.387 0.000 0.834 49 D CB -0.386 40.825 40.800 0.685 0.000 0.955 49 D HN 0.372 nan 8.370 nan 0.000 0.465 50 D N -0.103 120.570 120.400 0.455 0.000 2.144 50 D HA -0.170 4.470 4.640 -0.001 0.000 0.199 50 D C 1.848 178.275 176.300 0.212 0.000 0.984 50 D CA 1.007 55.241 54.000 0.390 0.000 0.834 50 D CB 0.087 41.062 40.800 0.292 0.000 0.955 50 D HN 0.135 nan 8.370 nan 0.000 0.465 51 H N -0.519 118.639 119.070 0.146 0.000 2.387 51 H HA -0.050 4.505 4.556 -0.001 0.000 0.299 51 H C 2.309 177.650 175.328 0.021 0.000 1.090 51 H CA 0.965 57.056 56.048 0.072 0.000 1.332 51 H CB -0.571 29.231 29.762 0.067 0.000 1.386 51 H HN 0.124 nan 8.280 nan 0.000 0.516 52 V N 0.347 120.324 119.914 0.105 0.000 2.343 52 V HA -0.201 3.918 4.120 -0.001 0.000 0.247 52 V C 2.703 178.755 176.094 -0.070 0.000 1.051 52 V CA 1.369 63.638 62.300 -0.051 0.000 1.036 52 V CB -0.684 30.976 31.823 -0.272 0.000 0.654 52 V HN 0.206 nan 8.190 nan 0.000 0.451 53 V N 1.025 120.895 119.914 -0.073 0.000 2.343 53 V HA -0.205 3.914 4.120 -0.001 0.000 0.247 53 V C 2.539 178.588 176.094 -0.076 0.000 1.051 53 V CA 2.279 64.483 62.300 -0.160 0.000 1.036 53 V CB -0.808 30.869 31.823 -0.243 0.000 0.654 53 V HN 0.759 nan 8.190 nan 0.000 0.451 54 S N -0.409 115.298 115.700 0.011 0.000 2.527 54 S HA 0.245 4.714 4.470 -0.001 0.000 0.222 54 S C 1.707 176.311 174.600 0.007 0.000 0.985 54 S CA 0.851 59.065 58.200 0.023 0.000 0.921 54 S CB 0.545 63.793 63.200 0.081 0.000 0.772 54 S HN 1.167 nan 8.310 nan 0.000 0.529 55 G N 0.306 109.107 108.800 0.002 0.000 2.175 55 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.244 55 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.244 55 G C 0.827 175.721 174.900 -0.010 0.000 0.982 55 G CA 0.547 45.641 45.100 -0.010 0.000 0.641 55 G HN 0.472 nan 8.290 nan 0.000 0.527 56 T N -0.357 114.192 114.554 -0.008 0.000 2.684 56 T HA 0.015 4.364 4.350 -0.001 0.000 0.267 56 T C 0.957 175.613 174.700 -0.074 0.000 1.036 56 T CA 1.597 63.645 62.100 -0.087 0.000 1.148 56 T CB -0.015 68.713 68.868 -0.233 0.000 0.863 56 T HN 0.545 nan 8.240 nan 0.000 0.436 57 L N 2.392 123.622 121.223 0.012 0.000 2.280 57 L HA 0.497 4.836 4.340 -0.001 0.000 0.287 57 L C -0.758 176.142 176.870 0.050 0.000 1.023 57 L CA -0.624 54.248 54.840 0.053 0.000 0.819 57 L CB 1.053 43.203 42.059 0.151 0.000 1.212 57 L HN -0.148 nan 8.230 nan 0.000 0.420 58 V N 4.823 124.760 119.914 0.038 0.000 2.498 58 V HA 0.575 4.694 4.120 -0.001 0.000 0.279 58 V C 0.401 176.526 176.094 0.053 0.000 1.048 58 V CA 0.006 62.321 62.300 0.025 0.000 0.967 58 V CB 1.185 33.013 31.823 0.009 0.000 0.988 58 V HN 0.913 nan 8.190 nan 0.000 0.473 59 T N 5.988 120.557 114.554 0.026 0.000 2.942 59 T HA 0.469 4.818 4.350 -0.001 0.000 0.327 59 T C -2.968 171.685 174.700 -0.078 0.000 1.360 59 T CA -1.191 60.930 62.100 0.035 0.000 1.055 59 T CB 2.107 71.088 68.868 0.188 0.000 1.261 59 T HN 0.419 nan 8.240 nan 0.000 0.485 60 P HA 0.293 nan 4.420 nan 0.000 0.264 60 P C -0.825 176.257 177.300 -0.363 0.000 1.193 60 P CA 0.005 62.848 63.100 -0.429 0.000 0.763 60 P CB 0.220 31.369 31.700 -0.917 0.000 0.810 61 L N 5.271 126.412 121.223 -0.136 0.000 2.334 61 L HA 0.582 4.921 4.340 -0.001 0.000 0.270 61 L C -1.853 175.135 176.870 0.197 0.000 1.018 61 L CA -2.325 52.529 54.840 0.024 0.000 0.811 61 L CB 1.317 43.377 42.059 0.002 0.000 1.271 61 L HN 0.245 nan 8.230 nan 0.000 0.443 62 P HA 0.300 nan 4.420 nan 0.000 0.276 62 P C -1.086 176.226 177.300 0.020 0.000 1.244 62 P CA -0.295 62.812 63.100 0.012 0.000 0.801 62 P CB 2.401 33.988 31.700 -0.190 0.000 1.006 63 V N 1.637 121.472 119.914 -0.131 0.000 3.147 63 V HA 0.427 4.546 4.120 -0.001 0.000 0.306 63 V C -0.984 175.003 176.094 -0.178 0.000 1.209 63 V CA -1.068 61.185 62.300 -0.079 0.000 1.023 63 V CB 2.305 34.108 31.823 -0.032 0.000 1.059 63 V HN 0.346 nan 8.190 nan 0.000 0.435 64 I N 5.046 125.493 120.570 -0.205 0.000 2.306 64 I HA 0.619 4.788 4.170 -0.001 0.000 0.288 64 I C 0.703 176.776 176.117 -0.073 0.000 1.036 64 I CA 0.022 61.197 61.300 -0.209 0.000 1.221 64 I CB 1.320 38.976 38.000 -0.573 0.000 1.385 64 I HN 0.829 nan 8.210 nan 0.000 0.472 65 A N 4.851 127.651 122.820 -0.035 0.000 2.529 65 A HA 0.902 5.222 4.320 -0.001 0.000 0.269 65 A C 0.498 177.716 177.584 -0.609 0.000 1.509 65 A CA 0.041 51.928 52.037 -0.251 0.000 0.857 65 A CB 0.052 18.888 19.000 -0.273 0.000 1.531 65 A HN 0.972 nan 8.150 nan 0.000 0.541 66 G N -1.749 106.492 108.800 -0.930 0.000 3.209 66 G HA2 0.248 4.207 3.960 -0.001 0.000 0.686 66 G HA3 0.248 4.207 3.960 -0.001 0.000 0.686 66 G C -0.300 174.531 174.900 -0.114 0.000 1.065 66 G CA 0.336 44.677 45.100 -1.264 0.000 0.812 66 G HN 2.176 nan 8.290 nan 0.000 0.573 67 H N 0.127 119.128 119.070 -0.115 0.000 3.854 67 H HA 0.295 4.850 4.556 -0.001 0.000 0.264 67 H C 0.195 175.563 175.328 0.068 0.000 1.170 67 H CA 0.475 56.516 56.048 -0.011 0.000 1.167 67 H CB 0.778 30.463 29.762 -0.127 0.000 1.558 67 H HN 0.598 nan 8.280 nan 0.000 0.751 68 E N 1.521 121.497 120.200 -0.374 0.000 2.121 68 E HA 0.629 4.978 4.350 -0.001 0.000 0.255 68 E C -1.068 175.522 176.600 -0.016 0.000 0.906 68 E CA -0.494 55.812 56.400 -0.158 0.000 0.745 68 E CB 0.741 30.293 29.700 -0.247 0.000 1.155 68 E HN 0.509 nan 8.360 nan 0.000 0.424 69 A N 2.606 125.444 122.820 0.030 0.000 2.536 69 A HA 0.919 5.238 4.320 -0.001 0.000 0.293 69 A C -1.654 175.947 177.584 0.029 0.000 1.119 69 A CA -0.191 51.876 52.037 0.050 0.000 0.654 69 A CB 1.446 20.478 19.000 0.053 0.000 1.291 69 A HN 0.586 nan 8.150 nan 0.000 0.439 70 A N -1.212 121.617 122.820 0.015 0.000 2.574 70 A HA 0.952 5.271 4.320 -0.001 0.000 0.297 70 A C -0.135 177.421 177.584 -0.047 0.000 1.062 70 A CA 0.163 52.194 52.037 -0.010 0.000 0.686 70 A CB 1.293 20.289 19.000 -0.007 0.000 1.285 70 A HN 2.569 nan 8.150 nan 0.000 0.403 71 G N -0.466 108.297 108.800 -0.062 0.000 2.706 71 G HA2 0.617 4.576 3.960 -0.001 0.000 0.307 71 G HA3 0.617 4.576 3.960 -0.001 0.000 0.307 71 G C -1.685 173.170 174.900 -0.075 0.000 1.307 71 G CA -0.524 44.513 45.100 -0.106 0.000 0.790 71 G HN 0.793 nan 8.290 nan 0.000 0.503 72 I N 0.407 120.922 120.570 -0.090 0.000 2.509 72 I HA 0.361 4.530 4.170 -0.001 0.000 0.293 72 I C -0.057 176.037 176.117 -0.039 0.000 1.020 72 I CA -1.031 60.237 61.300 -0.053 0.000 1.088 72 I CB 2.368 40.342 38.000 -0.044 0.000 1.267 72 I HN 0.152 nan 8.210 nan 0.000 0.430 73 V N 5.893 125.797 119.914 -0.017 0.000 2.485 73 V HA -0.020 4.099 4.120 -0.001 0.000 0.287 73 V C 1.300 177.406 176.094 0.020 0.000 1.022 73 V CA 0.271 62.571 62.300 -0.000 0.000 1.067 73 V CB 0.789 32.612 31.823 -0.000 0.000 0.967 73 V HN 0.860 nan 8.190 nan 0.000 0.479 74 E N 3.669 123.899 120.200 0.050 0.000 2.102 74 E HA -0.004 4.346 4.350 -0.001 0.000 0.190 74 E C 0.653 177.276 176.600 0.039 0.000 0.971 74 E CA 1.112 57.561 56.400 0.081 0.000 0.821 74 E CB 0.705 30.526 29.700 0.202 0.000 0.777 74 E HN 0.836 nan 8.360 nan 0.000 0.460 75 S N -0.190 115.524 115.700 0.023 0.000 2.567 75 S HA 0.567 5.036 4.470 -0.001 0.000 0.270 75 S C -0.375 174.220 174.600 -0.007 0.000 1.152 75 S CA -0.914 57.286 58.200 0.001 0.000 0.835 75 S CB 0.988 64.180 63.200 -0.013 0.000 1.115 75 S HN 0.258 nan 8.310 nan 0.000 0.459 76 I N -0.694 119.865 120.570 -0.018 0.000 2.646 76 I HA 0.925 5.094 4.170 -0.001 0.000 0.299 76 I C 0.437 176.528 176.117 -0.045 0.000 1.036 76 I CA -1.072 60.212 61.300 -0.028 0.000 1.074 76 I CB 1.548 39.532 38.000 -0.027 0.000 1.258 76 I HN 0.858 nan 8.210 nan 0.000 0.430 77 G N 2.622 111.387 108.800 -0.059 0.000 2.580 77 G HA2 0.250 4.210 3.960 -0.001 0.000 0.278 77 G HA3 0.250 4.210 3.960 -0.001 0.000 0.278 77 G C -0.592 174.232 174.900 -0.127 0.000 1.212 77 G CA -0.560 44.490 45.100 -0.083 0.000 0.939 77 G HN 0.854 nan 8.290 nan 0.000 0.513 78 E N -0.930 119.182 120.200 -0.147 0.000 2.414 78 E HA 0.350 4.699 4.350 -0.001 0.000 0.263 78 E C 1.338 177.733 176.600 -0.341 0.000 1.000 78 E CA 1.320 57.613 56.400 -0.179 0.000 0.914 78 E CB 0.239 29.853 29.700 -0.144 0.000 0.948 78 E HN 0.956 nan 8.360 nan 0.000 0.444 79 G N 2.405 111.041 108.800 -0.273 0.000 2.217 79 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.246 79 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.246 79 G C 0.191 174.962 174.900 -0.215 0.000 0.990 79 G CA 0.066 44.957 45.100 -0.348 0.000 0.627 79 G HN 0.529 nan 8.290 nan 0.000 0.522 80 V N 2.170 121.987 119.914 -0.162 0.000 2.529 80 V HA 0.429 4.548 4.120 -0.001 0.000 0.292 80 V C 1.681 177.775 176.094 0.001 0.000 1.028 80 V CA 1.558 63.844 62.300 -0.023 0.000 1.074 80 V CB 1.214 33.020 31.823 -0.028 0.000 0.958 80 V HN 0.801 nan 8.190 nan 0.000 0.481 81 T N -1.157 113.418 114.554 0.034 0.000 2.975 81 T HA -0.024 4.326 4.350 -0.001 0.000 0.261 81 T C 1.299 176.010 174.700 0.018 0.000 0.984 81 T CA 0.510 62.624 62.100 0.023 0.000 0.911 81 T CB 0.194 69.082 68.868 0.033 0.000 1.127 81 T HN 0.701 nan 8.240 nan 0.000 0.514 82 T N 0.671 115.238 114.554 0.021 0.000 3.044 82 T HA 0.451 4.801 4.350 -0.001 0.000 0.250 82 T C 0.551 175.257 174.700 0.010 0.000 1.081 82 T CA 0.349 62.459 62.100 0.015 0.000 1.040 82 T CB -0.224 68.654 68.868 0.017 0.000 0.962 82 T HN 0.610 nan 8.240 nan 0.000 0.506 83 V N -2.125 117.793 119.914 0.008 0.000 3.114 83 V HA 0.857 4.976 4.120 -0.001 0.000 0.308 83 V C -1.440 174.654 176.094 -0.000 0.000 1.168 83 V CA -1.475 60.827 62.300 0.003 0.000 1.015 83 V CB 2.466 34.290 31.823 0.002 0.000 1.050 83 V HN 0.095 nan 8.190 nan 0.000 0.433 84 R N 0.828 121.327 120.500 -0.001 0.000 2.836 84 R HA 0.631 4.970 4.340 -0.001 0.000 0.269 84 R C -3.104 173.195 176.300 -0.002 0.000 1.010 84 R CA -2.195 53.903 56.100 -0.003 0.000 0.930 84 R CB 2.102 32.400 30.300 -0.003 0.000 1.218 84 R HN 0.537 nan 8.270 nan 0.000 0.473 85 P HA 0.028 nan 4.420 nan 0.000 0.264 85 P C 0.679 177.981 177.300 0.002 0.000 1.183 85 P CA 1.095 64.196 63.100 0.002 0.000 0.763 85 P CB 0.368 32.069 31.700 0.002 0.000 0.807 86 G N 1.747 110.549 108.800 0.003 0.000 2.217 86 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.246 86 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.246 86 G C -0.013 174.886 174.900 -0.002 0.000 0.990 86 G CA -0.283 44.818 45.100 0.001 0.000 0.627 86 G HN 0.499 nan 8.290 nan 0.000 0.522 87 D N 1.203 121.601 120.400 -0.003 0.000 2.372 87 D HA 0.413 5.053 4.640 -0.001 0.000 0.243 87 D C 0.751 177.046 176.300 -0.008 0.000 1.121 87 D CA 0.288 54.286 54.000 -0.003 0.000 0.898 87 D CB 0.683 41.482 40.800 -0.002 0.000 1.202 87 D HN 0.325 nan 8.370 nan 0.000 0.428 88 K N 0.585 120.981 120.400 -0.006 0.000 2.249 88 K HA 0.442 4.761 4.320 -0.001 0.000 0.280 88 K C -0.346 176.249 176.600 -0.007 0.000 1.033 88 K CA -0.614 55.667 56.287 -0.009 0.000 0.946 88 K CB 1.116 33.613 32.500 -0.004 0.000 1.005 88 K HN 0.258 nan 8.250 nan 0.000 0.469 89 V N 0.112 120.018 119.914 -0.013 0.000 3.147 89 V HA 0.601 4.721 4.120 -0.001 0.000 0.306 89 V C -0.798 175.290 176.094 -0.009 0.000 1.209 89 V CA -1.109 61.186 62.300 -0.009 0.000 1.023 89 V CB 1.810 33.626 31.823 -0.011 0.000 1.059 89 V HN 0.624 nan 8.190 nan 0.000 0.435 90 I N 3.105 123.675 120.570 -0.001 0.000 2.447 90 I HA 0.519 4.689 4.170 -0.001 0.000 0.287 90 I C -2.556 173.559 176.117 -0.002 0.000 1.023 90 I CA -2.155 59.148 61.300 0.006 0.000 1.083 90 I CB 2.862 40.877 38.000 0.025 0.000 1.245 90 I HN 0.522 nan 8.210 nan 0.000 0.434 91 P HA 0.150 nan 4.420 nan 0.000 0.269 91 P C -1.029 176.252 177.300 -0.031 0.000 1.209 91 P CA -0.048 63.049 63.100 -0.003 0.000 0.776 91 P CB 0.495 32.208 31.700 0.022 0.000 0.876 92 L N 3.529 124.704 121.223 -0.080 0.000 2.295 92 L HA 0.356 4.696 4.340 -0.001 0.000 0.281 92 L C 1.352 178.087 176.870 -0.226 0.000 1.018 92 L CA -0.641 54.063 54.840 -0.228 0.000 0.841 92 L CB 0.526 42.450 42.059 -0.225 0.000 1.218 92 L HN 0.399 nan 8.230 nan 0.000 0.424 93 F N 0.124 119.930 119.950 -0.240 0.000 2.407 93 F HA 0.072 4.598 4.527 -0.001 0.000 0.299 93 F C 0.780 176.456 175.800 -0.207 0.000 1.097 93 F CA -0.018 57.856 58.000 -0.210 0.000 1.422 93 F CB -0.406 38.480 39.000 -0.191 0.000 1.067 93 F HN 0.246 nan 8.300 nan 0.000 0.539 94 T N 4.510 118.590 114.554 -0.790 0.000 2.758 94 T HA 0.351 4.701 4.350 -0.001 0.000 0.285 94 T C -2.507 172.005 174.700 -0.313 0.000 0.981 94 T CA -1.502 60.345 62.100 -0.422 0.000 0.965 94 T CB 1.586 70.191 68.868 -0.438 0.000 0.927 94 T HN -0.080 nan 8.240 nan 0.000 0.448 95 P HA 0.176 nan 4.420 nan 0.000 0.274 95 P C -0.778 176.456 177.300 -0.110 0.000 1.246 95 P CA -0.541 62.472 63.100 -0.144 0.000 0.795 95 P CB 0.769 32.396 31.700 -0.122 0.000 1.006 96 Q N 0.604 120.359 119.800 -0.076 0.000 2.932 96 Q HA 0.222 4.561 4.340 -0.001 0.000 0.248 96 Q C 0.911 176.886 176.000 -0.040 0.000 0.982 96 Q CA -0.464 55.314 55.803 -0.042 0.000 0.730 96 Q CB -0.074 28.658 28.738 -0.011 0.000 1.249 96 Q HN 0.616 nan 8.270 nan 0.000 0.476 97 C N 0.718 119.988 119.300 -0.051 0.000 2.419 97 C HA 0.175 4.634 4.460 -0.001 0.000 0.281 97 C C 1.715 176.684 174.990 -0.036 0.000 1.336 97 C CA 0.842 59.829 59.018 -0.052 0.000 1.770 97 C CB -1.215 26.487 27.740 -0.063 0.000 1.929 97 C HN 1.025 nan 8.230 nan 0.000 0.509 98 G N 0.531 109.318 108.800 -0.021 0.000 2.189 98 G HA2 -0.329 3.630 3.960 -0.001 0.000 0.267 98 G HA3 -0.329 3.630 3.960 -0.001 0.000 0.267 98 G C 0.871 175.765 174.900 -0.010 0.000 0.975 98 G CA 1.014 46.109 45.100 -0.008 0.000 0.644 98 G HN 0.675 nan 8.290 nan 0.000 0.537 99 K N -0.801 119.587 120.400 -0.019 0.000 2.436 99 K HA 0.254 4.573 4.320 -0.001 0.000 0.198 99 K C 1.895 178.487 176.600 -0.014 0.000 1.174 99 K CA 0.459 56.735 56.287 -0.019 0.000 0.951 99 K CB 0.383 32.864 32.500 -0.032 0.000 1.040 99 K HN 0.674 nan 8.250 nan 0.000 0.536 100 C N 0.155 119.445 119.300 -0.017 0.000 2.560 100 C HA 0.322 4.782 4.460 -0.001 0.000 0.334 100 C C 1.770 176.764 174.990 0.007 0.000 1.404 100 C CA -0.722 58.288 59.018 -0.015 0.000 2.410 100 C CB 0.871 28.592 27.740 -0.032 0.000 2.268 100 C HN 0.421 nan 8.230 nan 0.000 0.673 101 R N -0.147 120.360 120.500 0.012 0.000 2.115 101 R HA -0.019 4.320 4.340 -0.001 0.000 0.230 101 R C 1.836 178.175 176.300 0.064 0.000 1.111 101 R CA 1.480 57.603 56.100 0.038 0.000 0.976 101 R CB -0.245 30.075 30.300 0.033 0.000 0.870 101 R HN 0.776 nan 8.270 nan 0.000 0.445 102 V N -0.287 119.650 119.914 0.038 0.000 2.379 102 V HA -0.285 3.835 4.120 -0.001 0.000 0.245 102 V C 2.376 178.514 176.094 0.073 0.000 1.044 102 V CA 1.548 63.875 62.300 0.046 0.000 1.036 102 V CB -0.357 31.478 31.823 0.020 0.000 0.664 102 V HN 0.503 nan 8.190 nan 0.000 0.453 103 C N -0.132 119.194 119.300 0.042 0.000 2.425 103 C HA -0.117 4.342 4.460 -0.001 0.000 0.277 103 C C 2.651 177.678 174.990 0.061 0.000 1.280 103 C CA 0.836 59.881 59.018 0.045 0.000 1.744 103 C CB -0.988 26.761 27.740 0.015 0.000 1.989 103 C HN 0.520 nan 8.230 nan 0.000 0.491 104 K N -0.612 119.825 120.400 0.061 0.000 2.365 104 K HA -0.050 4.270 4.320 -0.001 0.000 0.199 104 K C 0.868 177.517 176.600 0.082 0.000 1.045 104 K CA 0.326 56.647 56.287 0.056 0.000 0.962 104 K CB -0.138 32.385 32.500 0.039 0.000 0.759 104 K HN 0.608 nan 8.250 nan 0.000 0.469 105 H N 1.075 120.156 119.070 0.019 0.000 2.525 105 H HA 0.070 4.625 4.556 -0.001 0.000 0.339 105 H C -2.036 173.308 175.328 0.026 0.000 1.109 105 H CA -2.045 54.016 56.048 0.021 0.000 1.352 105 H CB 1.708 31.483 29.762 0.023 0.000 1.461 105 H HN -0.167 nan 8.280 nan 0.000 0.533 106 P HA -0.099 nan 4.420 nan 0.000 0.218 106 P C 0.596 178.000 177.300 0.174 0.000 1.149 106 P CA 1.124 64.253 63.100 0.048 0.000 0.817 106 P CB 0.543 32.212 31.700 -0.052 0.000 0.785 107 E N -0.930 119.503 120.200 0.389 0.000 2.481 107 E HA 0.193 4.542 4.350 -0.001 0.000 0.198 107 E C 1.210 177.891 176.600 0.134 0.000 1.027 107 E CA 0.101 56.639 56.400 0.231 0.000 0.900 107 E CB 0.036 29.863 29.700 0.211 0.000 0.993 107 E HN 0.132 nan 8.360 nan 0.000 0.482 108 G N 2.157 111.044 108.800 0.146 0.000 2.448 108 G HA2 0.242 4.201 3.960 -0.001 0.000 0.285 108 G HA3 0.242 4.201 3.960 -0.001 0.000 0.285 108 G C 0.509 175.463 174.900 0.091 0.000 1.176 108 G CA -0.370 44.750 45.100 0.033 0.000 0.852 108 G HN 0.122 nan 8.290 nan 0.000 0.530 109 N N 0.038 118.803 118.700 0.108 0.000 2.082 109 N HA 0.028 4.767 4.740 -0.001 0.000 0.228 109 N C -0.458 175.159 175.510 0.178 0.000 1.341 109 N CA -0.426 52.707 53.050 0.138 0.000 0.873 109 N CB 0.356 38.941 38.487 0.163 0.000 1.137 109 N HN 0.277 nan 8.380 nan 0.000 0.505 110 F N 3.211 123.160 119.950 -0.002 0.000 2.509 110 F HA 0.379 4.905 4.527 -0.001 0.000 0.344 110 F C 0.467 176.255 175.800 -0.020 0.000 1.197 110 F CA -1.690 56.304 58.000 -0.011 0.000 1.294 110 F CB -0.635 38.357 39.000 -0.013 0.000 1.643 110 F HN 0.108 nan 8.300 nan 0.000 0.596 111 C N 5.221 124.435 119.300 -0.142 0.000 2.502 111 C HA -0.035 4.424 4.460 -0.001 0.000 0.404 111 C C 2.051 176.860 174.990 -0.302 0.000 1.409 111 C CA -0.206 58.712 59.018 -0.167 0.000 1.648 111 C CB -0.625 27.035 27.740 -0.132 0.000 2.571 111 C HN 0.856 nan 8.230 nan 0.000 0.601 112 L N 4.442 125.545 121.223 -0.199 0.000 2.549 112 L HA -0.037 4.302 4.340 -0.001 0.000 0.229 112 L C 2.072 178.829 176.870 -0.188 0.000 1.158 112 L CA 0.978 55.699 54.840 -0.198 0.000 0.842 112 L CB -0.548 41.446 42.059 -0.109 0.000 0.952 112 L HN 0.710 nan 8.230 nan 0.000 0.452 113 K N 0.767 121.061 120.400 -0.176 0.000 2.444 113 K HA 0.044 4.363 4.320 -0.001 0.000 0.193 113 K C 0.323 176.819 176.600 -0.173 0.000 1.024 113 K CA -0.106 56.093 56.287 -0.147 0.000 1.077 113 K CB -0.683 31.748 32.500 -0.115 0.000 0.833 113 K HN 0.513 nan 8.250 nan 0.000 0.517 114 N N 0.706 119.245 118.700 -0.268 0.000 2.344 114 N HA -0.104 4.635 4.740 -0.001 0.000 0.236 114 N C 0.058 175.465 175.510 -0.172 0.000 1.279 114 N CA 0.118 53.008 53.050 -0.266 0.000 0.882 114 N CB 0.501 38.694 38.487 -0.490 0.000 1.110 114 N HN -0.210 nan 8.380 nan 0.000 0.436 115 D N 0.208 120.544 120.400 -0.106 0.000 2.525 115 D HA 0.214 4.854 4.640 -0.001 0.000 0.229 115 D C 0.304 176.594 176.300 -0.018 0.000 1.202 115 D CA -0.113 53.854 54.000 -0.054 0.000 0.828 115 D CB -0.054 40.722 40.800 -0.039 0.000 1.008 115 D HN 0.566 nan 8.370 nan 0.000 0.493 116 L N -0.774 120.456 121.223 0.011 0.000 2.316 116 L HA 0.179 4.518 4.340 -0.001 0.000 0.207 116 L C 2.306 179.268 176.870 0.153 0.000 1.070 116 L CA 0.554 55.464 54.840 0.117 0.000 0.820 116 L CB -0.200 42.035 42.059 0.294 0.000 0.992 116 L HN -0.069 nan 8.230 nan 0.000 0.466 117 S N -0.693 115.108 115.700 0.167 0.000 2.355 117 S HA 0.062 4.531 4.470 -0.001 0.000 0.222 117 S C 0.988 175.634 174.600 0.077 0.000 1.031 117 S CA 1.179 59.476 58.200 0.162 0.000 0.993 117 S CB -0.051 63.239 63.200 0.150 0.000 0.859 117 S HN 0.211 nan 8.310 nan 0.000 0.453 118 M N 1.615 121.241 119.600 0.044 0.000 1.949 118 M HA 0.299 4.778 4.480 -0.001 0.000 0.234 118 M C -2.985 173.327 176.300 0.021 0.000 0.855 118 M CA -1.664 53.652 55.300 0.027 0.000 0.800 118 M CB 1.847 34.457 32.600 0.017 0.000 1.697 118 M HN -0.132 nan 8.290 nan 0.000 0.357 119 P HA 0.116 nan 4.420 nan 0.000 0.262 119 P C -0.094 177.219 177.300 0.021 0.000 1.199 119 P CA 0.183 63.302 63.100 0.031 0.000 0.763 119 P CB 0.588 32.320 31.700 0.054 0.000 0.790 120 R N 2.462 122.982 120.500 0.034 0.000 2.254 120 R HA 0.227 4.566 4.340 -0.001 0.000 0.193 120 R C 1.280 177.649 176.300 0.115 0.000 0.929 120 R CA 0.392 56.525 56.100 0.054 0.000 1.038 120 R CB -0.038 30.297 30.300 0.058 0.000 1.009 120 R HN 0.677 nan 8.270 nan 0.000 0.512 121 G N 2.373 111.253 108.800 0.134 0.000 2.221 121 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.265 121 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.265 121 G C 0.176 175.293 174.900 0.361 0.000 1.041 121 G CA 0.798 46.059 45.100 0.269 0.000 0.807 121 G HN 0.487 nan 8.290 nan 0.000 0.502 122 T N -3.365 111.292 114.554 0.172 0.000 2.883 122 T HA 0.809 5.159 4.350 -0.001 0.000 0.284 122 T C 0.916 175.487 174.700 -0.214 0.000 1.041 122 T CA -1.061 61.050 62.100 0.017 0.000 1.007 122 T CB 1.612 70.496 68.868 0.026 0.000 1.220 122 T HN 0.134 nan 8.240 nan 0.000 0.552 123 M N 1.228 120.599 119.600 -0.382 0.000 2.036 123 M HA 0.205 4.684 4.480 -0.001 0.000 0.276 123 M C 1.750 177.963 176.300 -0.145 0.000 1.262 123 M CA -0.252 54.862 55.300 -0.309 0.000 1.097 123 M CB 0.022 32.456 32.600 -0.275 0.000 1.386 123 M HN 0.720 nan 8.290 nan 0.000 0.482 124 Q N 1.031 120.766 119.800 -0.108 0.000 2.170 124 Q HA -0.168 4.171 4.340 -0.001 0.000 0.203 124 Q C 1.039 177.003 176.000 -0.060 0.000 0.976 124 Q CA 1.639 57.397 55.803 -0.075 0.000 0.858 124 Q CB -0.459 28.239 28.738 -0.066 0.000 0.907 124 Q HN 0.720 nan 8.270 nan 0.000 0.433 125 D N -1.272 119.092 120.400 -0.061 0.000 2.336 125 D HA 0.033 4.672 4.640 -0.001 0.000 0.229 125 D C 1.043 177.322 176.300 -0.035 0.000 1.061 125 D CA 0.821 54.796 54.000 -0.042 0.000 0.875 125 D CB -0.149 40.630 40.800 -0.035 0.000 0.904 125 D HN 0.271 nan 8.370 nan 0.000 0.525 126 G N -0.281 108.495 108.800 -0.039 0.000 2.176 126 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.253 126 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.253 126 G C 0.429 175.323 174.900 -0.010 0.000 0.979 126 G CA 0.613 45.703 45.100 -0.016 0.000 0.641 126 G HN 0.859 nan 8.290 nan 0.000 0.530 127 T N -2.426 112.108 114.554 -0.033 0.000 2.927 127 T HA 0.779 5.129 4.350 -0.001 0.000 0.286 127 T C -0.096 174.584 174.700 -0.032 0.000 1.040 127 T CA 0.303 62.391 62.100 -0.020 0.000 1.010 127 T CB 2.205 71.062 68.868 -0.019 0.000 1.177 127 T HN 1.142 nan 8.240 nan 0.000 0.546 128 S N -0.844 114.877 115.700 0.035 0.000 2.501 128 S HA 0.460 4.929 4.470 -0.001 0.000 0.301 128 S C 0.623 175.306 174.600 0.138 0.000 1.096 128 S CA -0.940 57.365 58.200 0.175 0.000 1.063 128 S CB 0.994 64.324 63.200 0.216 0.000 1.042 128 S HN 0.643 nan 8.310 nan 0.000 0.494 129 R N 2.091 122.733 120.500 0.237 0.000 2.317 129 R HA 0.218 4.557 4.340 -0.001 0.000 0.208 129 R C -0.880 175.270 176.300 -0.249 0.000 0.914 129 R CA 0.265 56.297 56.100 -0.113 0.000 1.060 129 R CB -0.400 29.759 30.300 -0.235 0.000 1.015 129 R HN 0.522 nan 8.270 nan 0.000 0.498 130 F N -0.126 119.852 119.950 0.047 0.000 2.469 130 F HA 0.379 4.905 4.527 -0.001 0.000 0.332 130 F C 0.500 176.294 175.800 -0.010 0.000 1.103 130 F CA -0.514 57.467 58.000 -0.031 0.000 0.979 130 F CB 1.948 40.867 39.000 -0.134 0.000 1.137 130 F HN -0.350 nan 8.300 nan 0.000 0.463 131 T N 1.792 116.473 114.554 0.213 0.000 2.893 131 T HA 0.532 4.881 4.350 -0.001 0.000 0.293 131 T C -1.607 173.180 174.700 0.144 0.000 1.027 131 T CA -0.650 61.535 62.100 0.142 0.000 0.988 131 T CB 1.715 70.645 68.868 0.103 0.000 1.043 131 T HN 0.773 nan 8.240 nan 0.000 0.461 132 C N 3.787 123.180 119.300 0.155 0.000 2.642 132 C HA 0.572 5.031 4.460 -0.001 0.000 0.344 132 C C 0.318 175.481 174.990 0.289 0.000 1.110 132 C CA -0.559 58.583 59.018 0.208 0.000 1.298 132 C CB -0.103 27.753 27.740 0.193 0.000 1.827 132 C HN 1.089 nan 8.230 nan 0.000 0.467 133 R N 3.909 124.541 120.500 0.220 0.000 3.516 133 R HA -0.190 4.149 4.340 -0.001 0.000 0.271 133 R C 1.153 177.527 176.300 0.123 0.000 1.098 133 R CA 1.114 57.307 56.100 0.155 0.000 0.732 133 R CB -2.009 28.374 30.300 0.139 0.000 1.152 133 R HN 2.113 nan 8.270 nan 0.000 0.455 134 G N -0.344 108.523 108.800 0.111 0.000 2.168 134 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.263 134 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.263 134 G C -0.011 174.947 174.900 0.096 0.000 0.977 134 G CA 1.124 46.275 45.100 0.086 0.000 0.659 134 G HN 0.438 nan 8.290 nan 0.000 0.533 135 K N 1.143 121.627 120.400 0.139 0.000 2.259 135 K HA 0.543 4.862 4.320 -0.001 0.000 0.252 135 K C -2.536 174.133 176.600 0.114 0.000 0.936 135 K CA -2.249 54.120 56.287 0.136 0.000 0.810 135 K CB 2.579 35.201 32.500 0.203 0.000 1.143 135 K HN 0.003 nan 8.250 nan 0.000 0.427 136 P HA 0.047 nan 4.420 nan 0.000 0.268 136 P C -0.658 176.632 177.300 -0.017 0.000 1.204 136 P CA 0.061 63.179 63.100 0.030 0.000 0.768 136 P CB 0.511 32.204 31.700 -0.012 0.000 0.842 137 I N 3.044 123.612 120.570 -0.004 0.000 2.433 137 I HA 0.281 4.450 4.170 -0.001 0.000 0.292 137 I C 0.868 176.984 176.117 -0.002 0.000 1.001 137 I CA -1.019 60.238 61.300 -0.071 0.000 1.119 137 I CB 0.684 38.596 38.000 -0.147 0.000 1.289 137 I HN 0.423 nan 8.210 nan 0.000 0.438 138 H N 4.618 123.731 119.070 0.072 0.000 2.690 138 H HA 0.221 4.776 4.556 -0.001 0.000 0.365 138 H C 0.270 175.719 175.328 0.202 0.000 1.142 138 H CA 0.399 56.558 56.048 0.186 0.000 1.417 138 H CB 0.633 30.472 29.762 0.128 0.000 1.446 138 H HN 0.418 nan 8.280 nan 0.000 0.599 139 H N 0.760 120.051 119.070 0.368 0.000 2.505 139 H HA 0.138 4.693 4.556 -0.001 0.000 0.358 139 H C -0.767 174.760 175.328 0.333 0.000 1.304 139 H CA -0.277 55.986 56.048 0.357 0.000 1.393 139 H CB 1.133 31.080 29.762 0.309 0.000 1.591 139 H HN 0.374 nan 8.280 nan 0.000 0.595 140 F N 1.494 121.582 119.950 0.230 0.000 2.577 140 F HA 0.197 4.724 4.527 -0.001 0.000 0.344 140 F C -0.215 175.649 175.800 0.108 0.000 1.145 140 F CA -1.020 57.046 58.000 0.110 0.000 0.996 140 F CB -0.166 38.853 39.000 0.031 0.000 1.248 140 F HN 0.544 nan 8.300 nan 0.000 0.447 141 L N 6.218 127.264 121.223 -0.294 0.000 3.737 141 L HA -0.256 4.083 4.340 -0.001 0.000 0.418 141 L C 1.184 178.003 176.870 -0.084 0.000 1.216 141 L CA 0.847 55.508 54.840 -0.298 0.000 0.915 141 L CB -1.907 39.796 42.059 -0.593 0.000 1.834 141 L HN 1.165 nan 8.230 nan 0.000 0.943 142 G N -1.276 107.537 108.800 0.022 0.000 2.187 142 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.261 142 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.261 142 G C 0.647 175.608 174.900 0.101 0.000 1.000 142 G CA 1.435 46.562 45.100 0.045 0.000 0.718 142 G HN 0.761 nan 8.290 nan 0.000 0.519 143 T N -5.077 109.562 114.554 0.142 0.000 3.429 143 T HA 0.510 4.860 4.350 -0.001 0.000 0.212 143 T C 1.047 175.874 174.700 0.211 0.000 0.980 143 T CA 1.102 63.287 62.100 0.143 0.000 1.201 143 T CB 0.338 69.273 68.868 0.112 0.000 1.289 143 T HN 1.381 nan 8.240 nan 0.000 0.346 144 S N 1.702 117.527 115.700 0.208 0.000 3.829 144 S HA -0.112 4.357 4.470 -0.001 0.000 0.461 144 S C 0.748 175.404 174.600 0.094 0.000 0.849 144 S CA 0.666 58.964 58.200 0.164 0.000 1.323 144 S CB -1.830 61.505 63.200 0.226 0.000 0.872 144 S HN 1.181 nan 8.310 nan 0.000 0.613 145 T N -2.411 112.152 114.554 0.016 0.000 3.086 145 T HA 0.284 4.633 4.350 -0.001 0.000 0.250 145 T C 0.338 175.170 174.700 0.220 0.000 1.074 145 T CA -0.015 62.111 62.100 0.043 0.000 0.988 145 T CB -0.201 68.685 68.868 0.031 0.000 0.988 145 T HN 0.322 nan 8.240 nan 0.000 0.530 146 F N 2.902 122.927 119.950 0.126 0.000 2.752 146 F HA 0.675 5.201 4.527 -0.001 0.000 0.332 146 F C 0.722 176.622 175.800 0.166 0.000 1.188 146 F CA -1.566 56.569 58.000 0.226 0.000 1.296 146 F CB -0.947 38.140 39.000 0.146 0.000 1.526 146 F HN 0.188 nan 8.300 nan 0.000 0.576 147 S N -0.362 115.409 115.700 0.118 0.000 2.535 147 S HA 0.262 4.732 4.470 -0.001 0.000 0.272 147 S C 0.604 174.996 174.600 -0.346 0.000 1.149 147 S CA -0.516 57.685 58.200 0.002 0.000 0.888 147 S CB 1.351 64.581 63.200 0.051 0.000 1.110 147 S HN 0.404 nan 8.310 nan 0.000 0.463 148 Q N 1.138 120.803 119.800 -0.224 0.000 2.234 148 Q HA -0.036 4.303 4.340 -0.001 0.000 0.206 148 Q C -0.670 174.953 176.000 -0.629 0.000 0.980 148 Q CA 1.487 57.006 55.803 -0.474 0.000 0.869 148 Q CB 0.015 28.734 28.738 -0.033 0.000 0.912 148 Q HN 0.653 nan 8.270 nan 0.000 0.436 149 Y N -1.567 118.648 120.300 -0.141 0.000 2.492 149 Y HA 0.428 4.978 4.550 -0.001 0.000 0.346 149 Y C -0.073 175.857 175.900 0.050 0.000 0.997 149 Y CA -0.767 57.288 58.100 -0.075 0.000 1.025 149 Y CB 2.395 40.841 38.460 -0.023 0.000 1.263 149 Y HN -0.316 nan 8.280 nan 0.000 0.454 150 T N 1.391 116.039 114.554 0.157 0.000 2.865 150 T HA 0.801 5.150 4.350 -0.001 0.000 0.294 150 T C -1.896 172.848 174.700 0.074 0.000 1.119 150 T CA -0.570 61.650 62.100 0.199 0.000 1.007 150 T CB 1.223 70.228 68.868 0.228 0.000 1.225 150 T HN 0.344 nan 8.240 nan 0.000 0.515 151 V N 3.303 123.217 119.914 -0.000 0.000 2.487 151 V HA 0.752 4.871 4.120 -0.001 0.000 0.298 151 V C -0.103 176.024 176.094 0.055 0.000 1.028 151 V CA -0.640 61.656 62.300 -0.007 0.000 0.860 151 V CB 1.293 33.068 31.823 -0.080 0.000 0.991 151 V HN 0.876 nan 8.190 nan 0.000 0.427 152 V N 0.401 120.333 119.914 0.030 0.000 3.040 152 V HA 0.684 4.803 4.120 -0.001 0.000 0.312 152 V C -0.481 175.612 176.094 -0.002 0.000 1.115 152 V CA -0.878 61.439 62.300 0.028 0.000 0.998 152 V CB 2.207 34.051 31.823 0.035 0.000 1.042 152 V HN 0.719 nan 8.190 nan 0.000 0.433 153 D N 1.657 122.047 120.400 -0.018 0.000 2.372 153 D HA 0.089 4.728 4.640 -0.001 0.000 0.243 153 D C 0.882 177.179 176.300 -0.004 0.000 1.121 153 D CA 0.383 54.374 54.000 -0.015 0.000 0.898 153 D CB 1.980 42.759 40.800 -0.036 0.000 1.202 153 D HN 0.940 nan 8.370 nan 0.000 0.428 154 E N 1.277 121.488 120.200 0.018 0.000 2.160 154 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 154 E C 1.954 178.551 176.600 -0.004 0.000 0.991 154 E CA 0.834 57.247 56.400 0.022 0.000 0.810 154 E CB -0.042 29.697 29.700 0.065 0.000 0.742 154 E HN 0.603 nan 8.360 nan 0.000 0.466 155 I N -2.013 118.544 120.570 -0.022 0.000 3.083 155 I HA -0.019 4.150 4.170 -0.001 0.000 0.273 155 I C 1.031 177.118 176.117 -0.050 0.000 1.297 155 I CA 0.717 61.993 61.300 -0.040 0.000 1.452 155 I CB 0.276 38.242 38.000 -0.057 0.000 1.078 155 I HN -0.122 nan 8.210 nan 0.000 0.484 156 S N 0.617 116.290 115.700 -0.046 0.000 2.588 156 S HA 0.434 4.904 4.470 -0.001 0.000 0.245 156 S C -0.114 174.461 174.600 -0.041 0.000 1.021 156 S CA -0.306 57.860 58.200 -0.057 0.000 1.006 156 S CB 0.588 63.760 63.200 -0.047 0.000 0.830 156 S HN 0.309 nan 8.310 nan 0.000 0.468 157 V N 1.037 120.933 119.914 -0.031 0.000 2.932 157 V HA 0.871 4.991 4.120 -0.001 0.000 0.307 157 V C -1.672 174.413 176.094 -0.014 0.000 1.147 157 V CA -0.626 61.661 62.300 -0.020 0.000 0.951 157 V CB 1.952 33.770 31.823 -0.008 0.000 1.031 157 V HN 0.256 nan 8.190 nan 0.000 0.426 158 A N 5.148 127.962 122.820 -0.009 0.000 2.355 158 A HA 0.745 5.065 4.320 -0.001 0.000 0.317 158 A C -0.651 176.935 177.584 0.004 0.000 1.094 158 A CA -0.784 51.253 52.037 0.001 0.000 0.764 158 A CB 1.501 20.506 19.000 0.008 0.000 1.230 158 A HN 0.894 nan 8.150 nan 0.000 0.448 159 K N 2.533 122.937 120.400 0.006 0.000 2.322 159 K HA 0.503 4.822 4.320 -0.001 0.000 0.283 159 K C -0.395 176.211 176.600 0.010 0.000 1.042 159 K CA -0.126 56.165 56.287 0.006 0.000 0.958 159 K CB 0.173 32.676 32.500 0.006 0.000 0.984 159 K HN 0.687 nan 8.250 nan 0.000 0.473 160 I N -0.808 119.767 120.570 0.009 0.000 3.170 160 I HA 0.375 4.545 4.170 -0.001 0.000 0.312 160 I C -0.201 175.923 176.117 0.012 0.000 1.085 160 I CA -1.257 60.052 61.300 0.014 0.000 0.999 160 I CB 1.209 39.218 38.000 0.016 0.000 1.233 160 I HN 0.479 nan 8.210 nan 0.000 0.467 161 D N 1.678 122.088 120.400 0.017 0.000 2.583 161 D HA 0.012 4.651 4.640 -0.001 0.000 0.232 161 D C 1.087 177.393 176.300 0.011 0.000 1.128 161 D CA 0.721 54.729 54.000 0.013 0.000 0.859 161 D CB 1.667 42.479 40.800 0.019 0.000 1.169 161 D HN 0.736 nan 8.370 nan 0.000 0.481 162 A N 3.877 126.701 122.820 0.006 0.000 2.070 162 A HA -0.025 4.294 4.320 -0.001 0.000 0.220 162 A C 1.854 179.441 177.584 0.006 0.000 1.159 162 A CA 1.634 53.673 52.037 0.004 0.000 0.656 162 A CB -0.134 18.867 19.000 0.001 0.000 0.800 162 A HN 0.606 nan 8.150 nan 0.000 0.453 163 A N 0.152 122.976 122.820 0.007 0.000 2.307 163 A HA 0.398 4.718 4.320 -0.001 0.000 0.218 163 A C 1.097 178.694 177.584 0.022 0.000 1.228 163 A CA 0.474 52.516 52.037 0.008 0.000 0.857 163 A CB -0.550 18.449 19.000 -0.002 0.000 0.897 163 A HN 0.502 nan 8.150 nan 0.000 0.495 164 S N 1.585 117.304 115.700 0.032 0.000 2.576 164 S HA 0.414 4.883 4.470 -0.001 0.000 0.276 164 S C -2.734 171.895 174.600 0.049 0.000 1.339 164 S CA -1.287 56.949 58.200 0.060 0.000 1.039 164 S CB 0.338 63.575 63.200 0.062 0.000 0.902 164 S HN 0.284 nan 8.310 nan 0.000 0.516 165 P HA 0.246 nan 4.420 nan 0.000 0.277 165 P C 0.323 177.629 177.300 0.009 0.000 1.354 165 P CA -0.352 62.779 63.100 0.052 0.000 0.891 165 P CB 0.297 32.053 31.700 0.093 0.000 1.058 166 L N 2.418 123.644 121.223 0.005 0.000 2.275 166 L HA -0.135 4.204 4.340 -0.001 0.000 0.215 166 L C 2.366 179.230 176.870 -0.009 0.000 1.119 166 L CA 1.101 55.935 54.840 -0.009 0.000 0.790 166 L CB -0.618 41.441 42.059 -0.001 0.000 0.919 166 L HN 0.348 nan 8.230 nan 0.000 0.443 167 E N 1.073 121.274 120.200 0.000 0.000 2.418 167 E HA -0.190 4.159 4.350 -0.001 0.000 0.197 167 E C 1.375 177.960 176.600 -0.025 0.000 1.026 167 E CA 1.060 57.462 56.400 0.003 0.000 0.862 167 E CB 0.064 29.773 29.700 0.014 0.000 0.799 167 E HN 0.500 nan 8.360 nan 0.000 0.518 168 K N 0.439 120.800 120.400 -0.065 0.000 2.286 168 K HA 0.079 4.398 4.320 -0.001 0.000 0.203 168 K C 2.159 178.604 176.600 -0.258 0.000 1.078 168 K CA 0.845 57.042 56.287 -0.149 0.000 0.957 168 K CB 0.330 32.732 32.500 -0.162 0.000 1.018 168 K HN 0.085 nan 8.250 nan 0.000 0.484 169 V N 0.599 120.346 119.914 -0.279 0.000 3.305 169 V HA -0.143 3.976 4.120 -0.001 0.000 0.269 169 V C 2.269 178.295 176.094 -0.113 0.000 1.157 169 V CA 0.988 63.115 62.300 -0.288 0.000 1.157 169 V CB -1.637 30.049 31.823 -0.228 0.000 0.772 169 V HN 0.433 nan 8.190 nan 0.000 0.498 170 C N -0.394 118.869 119.300 -0.062 0.000 2.419 170 C HA 0.032 4.491 4.460 -0.001 0.000 0.281 170 C C 2.317 177.322 174.990 0.026 0.000 1.336 170 C CA 0.368 59.385 59.018 -0.001 0.000 1.770 170 C CB -1.854 25.896 27.740 0.017 0.000 1.929 170 C HN 0.564 nan 8.230 nan 0.000 0.509 171 L N 0.498 121.721 121.223 -0.000 0.000 2.465 171 L HA 0.065 4.404 4.340 -0.001 0.000 0.224 171 L C 2.506 179.463 176.870 0.146 0.000 1.145 171 L CA 0.854 55.734 54.840 0.066 0.000 0.834 171 L CB -0.468 41.618 42.059 0.045 0.000 0.944 171 L HN 0.331 nan 8.230 nan 0.000 0.451 172 I N -0.084 120.551 120.570 0.108 0.000 2.676 172 I HA -0.133 4.037 4.170 -0.001 0.000 0.259 172 I C 2.452 178.758 176.117 0.315 0.000 1.194 172 I CA 0.994 62.408 61.300 0.190 0.000 1.473 172 I CB -0.426 37.632 38.000 0.097 0.000 1.096 172 I HN 0.244 nan 8.210 nan 0.000 0.443 173 G N -0.815 108.137 108.800 0.254 0.000 2.484 173 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.218 173 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.218 173 G C 1.291 176.489 174.900 0.497 0.000 1.130 173 G CA 0.988 46.255 45.100 0.279 0.000 0.784 173 G HN 0.493 nan 8.290 nan 0.000 0.543 174 C N -2.385 117.211 119.300 0.493 0.000 3.251 174 C HA 0.477 4.936 4.460 -0.001 0.000 0.224 174 C C 2.893 178.149 174.990 0.444 0.000 2.525 174 C CA 1.491 60.896 59.018 0.645 0.000 1.189 174 C CB -0.381 27.606 27.740 0.412 0.000 1.338 174 C HN 0.348 nan 8.230 nan 0.000 0.697 175 G N 0.501 109.463 108.800 0.270 0.000 2.459 175 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.217 175 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.217 175 G C 1.365 176.343 174.900 0.131 0.000 1.183 175 G CA 1.491 46.702 45.100 0.186 0.000 0.776 175 G HN 0.598 nan 8.290 nan 0.000 0.552 176 F N 2.237 122.213 119.950 0.043 0.000 2.075 176 F HA -0.094 4.432 4.527 -0.001 0.000 0.297 176 F C 2.959 178.723 175.800 -0.059 0.000 1.113 176 F CA 2.034 60.005 58.000 -0.048 0.000 1.218 176 F CB -0.446 38.467 39.000 -0.146 0.000 0.984 176 F HN 0.162 nan 8.300 nan 0.000 0.472 177 S N -0.201 115.405 115.700 -0.156 0.000 2.359 177 S HA -0.206 4.264 4.470 -0.001 0.000 0.224 177 S C 1.949 176.416 174.600 -0.222 0.000 1.035 177 S CA 1.800 59.832 58.200 -0.280 0.000 1.018 177 S CB -0.880 62.056 63.200 -0.441 0.000 0.876 177 S HN 0.510 nan 8.310 nan 0.000 0.448 178 T N 1.740 116.233 114.554 -0.102 0.000 2.622 178 T HA -0.084 4.265 4.350 -0.001 0.000 0.266 178 T C 2.105 176.742 174.700 -0.104 0.000 1.047 178 T CA 1.513 63.604 62.100 -0.015 0.000 1.159 178 T CB -1.028 67.951 68.868 0.185 0.000 0.863 178 T HN 0.555 nan 8.240 nan 0.000 0.422 179 G N -0.404 108.310 108.800 -0.143 0.000 2.421 179 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.216 179 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.216 179 G C 1.426 176.152 174.900 -0.290 0.000 1.171 179 G CA 0.714 45.700 45.100 -0.190 0.000 0.775 179 G HN 0.505 nan 8.290 nan 0.000 0.543 180 Y N 1.800 121.744 120.300 -0.593 0.000 2.200 180 Y HA 0.004 4.554 4.550 -0.001 0.000 0.290 180 Y C 2.841 178.538 175.900 -0.338 0.000 1.137 180 Y CA 1.557 59.316 58.100 -0.568 0.000 1.163 180 Y CB -0.422 37.402 38.460 -1.059 0.000 0.988 180 Y HN 0.144 nan 8.280 nan 0.000 0.518 181 G N -1.587 107.114 108.800 -0.165 0.000 2.422 181 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.218 181 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.218 181 G C 1.858 176.525 174.900 -0.388 0.000 1.140 181 G CA 0.991 45.799 45.100 -0.488 0.000 0.775 181 G HN 0.409 nan 8.290 nan 0.000 0.545 182 S N 0.825 116.375 115.700 -0.250 0.000 2.382 182 S HA 0.002 4.471 4.470 -0.001 0.000 0.228 182 S C 2.736 177.330 174.600 -0.009 0.000 1.027 182 S CA 1.221 59.370 58.200 -0.084 0.000 0.991 182 S CB -0.255 62.950 63.200 0.007 0.000 0.823 182 S HN 0.583 nan 8.310 nan 0.000 0.469 183 A N 0.851 123.517 122.820 -0.256 0.000 1.843 183 A HA 0.039 4.359 4.320 -0.001 0.000 0.213 183 A C 2.273 179.696 177.584 -0.268 0.000 1.202 183 A CA 1.310 53.173 52.037 -0.289 0.000 0.607 183 A CB -0.752 17.923 19.000 -0.542 0.000 0.847 183 A HN 0.339 nan 8.150 nan 0.000 0.445 184 V N -0.135 119.548 119.914 -0.385 0.000 2.719 184 V HA -0.081 4.038 4.120 -0.001 0.000 0.252 184 V C 2.340 178.296 176.094 -0.230 0.000 1.065 184 V CA 2.174 64.279 62.300 -0.324 0.000 1.086 184 V CB -0.374 31.207 31.823 -0.403 0.000 0.700 184 V HN 0.672 nan 8.190 nan 0.000 0.467 185 K N -0.554 119.689 120.400 -0.262 0.000 2.306 185 K HA 0.067 4.386 4.320 -0.001 0.000 0.200 185 K C 1.907 178.405 176.600 -0.169 0.000 1.083 185 K CA 0.662 56.807 56.287 -0.237 0.000 0.959 185 K CB 0.634 32.879 32.500 -0.425 0.000 0.994 185 K HN 0.219 nan 8.250 nan 0.000 0.492 186 V N 1.305 121.123 119.914 -0.159 0.000 2.300 186 V HA -0.022 4.097 4.120 -0.001 0.000 0.241 186 V C 2.366 178.454 176.094 -0.009 0.000 1.034 186 V CA 1.871 64.127 62.300 -0.072 0.000 1.021 186 V CB -0.247 31.545 31.823 -0.051 0.000 0.662 186 V HN 0.423 nan 8.190 nan 0.000 0.458 187 A N -1.116 121.722 122.820 0.029 0.000 1.968 187 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 187 A C 1.262 178.812 177.584 -0.057 0.000 1.169 187 A CA 1.034 53.100 52.037 0.048 0.000 0.638 187 A CB -0.381 18.686 19.000 0.110 0.000 0.812 187 A HN 0.592 nan 8.150 nan 0.000 0.446 188 K N -0.824 119.491 120.400 -0.143 0.000 3.393 188 K HA -0.110 4.210 4.320 -0.001 0.000 0.272 188 K C -0.489 175.875 176.600 -0.394 0.000 1.004 188 K CA 0.307 56.489 56.287 -0.174 0.000 0.764 188 K CB -2.028 30.446 32.500 -0.044 0.000 1.373 188 K HN 0.256 nan 8.250 nan 0.000 0.458 189 V N 1.530 121.055 119.914 -0.649 0.000 2.644 189 V HA -0.065 4.055 4.120 -0.001 0.000 0.305 189 V C 1.315 177.182 176.094 -0.378 0.000 1.053 189 V CA 0.980 62.711 62.300 -0.949 0.000 1.186 189 V CB 0.746 32.227 31.823 -0.570 0.000 0.895 189 V HN 0.535 nan 8.190 nan 0.000 0.490 190 T N 2.976 117.433 114.554 -0.163 0.000 2.943 190 T HA 0.463 4.813 4.350 -0.001 0.000 0.284 190 T C -0.307 174.422 174.700 0.048 0.000 1.015 190 T CA -0.927 61.194 62.100 0.034 0.000 1.042 190 T CB 1.158 70.129 68.868 0.172 0.000 1.055 190 T HN 0.609 nan 8.240 nan 0.000 0.500 191 Q N 0.338 120.157 119.800 0.032 0.000 2.300 191 Q HA 0.378 4.717 4.340 -0.001 0.000 0.280 191 Q C 1.349 177.378 176.000 0.049 0.000 1.033 191 Q CA 1.039 56.861 55.803 0.031 0.000 0.903 191 Q CB 0.486 29.237 28.738 0.021 0.000 1.195 191 Q HN 1.245 nan 8.270 nan 0.000 0.386 192 G N 1.843 110.672 108.800 0.049 0.000 2.179 192 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.260 192 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.260 192 G C 0.273 175.219 174.900 0.075 0.000 0.977 192 G CA 0.329 45.460 45.100 0.051 0.000 0.641 192 G HN 0.728 nan 8.290 nan 0.000 0.533 193 S N -0.695 115.078 115.700 0.121 0.000 2.655 193 S HA 0.703 5.172 4.470 -0.001 0.000 0.265 193 S C 0.080 174.778 174.600 0.164 0.000 1.240 193 S CA 0.515 58.824 58.200 0.182 0.000 0.986 193 S CB 1.863 65.288 63.200 0.375 0.000 0.985 193 S HN 0.562 nan 8.310 nan 0.000 0.562 194 T N 1.131 115.789 114.554 0.174 0.000 2.770 194 T HA 0.544 4.893 4.350 -0.001 0.000 0.283 194 T C -0.628 174.195 174.700 0.204 0.000 0.988 194 T CA -0.429 61.755 62.100 0.140 0.000 0.957 194 T CB 0.163 69.082 68.868 0.084 0.000 0.930 194 T HN 0.761 nan 8.240 nan 0.000 0.443 195 C N 2.804 122.224 119.300 0.200 0.000 2.529 195 C HA 0.943 5.403 4.460 -0.001 0.000 0.329 195 C C 0.368 175.477 174.990 0.198 0.000 1.194 195 C CA -0.765 58.422 59.018 0.282 0.000 1.779 195 C CB 0.859 28.786 27.740 0.312 0.000 2.322 195 C HN 0.998 nan 8.230 nan 0.000 0.500 196 A N 1.895 124.862 122.820 0.246 0.000 2.343 196 A HA 0.768 5.087 4.320 -0.001 0.000 0.308 196 A C -1.148 176.609 177.584 0.289 0.000 1.092 196 A CA -0.272 51.854 52.037 0.149 0.000 0.751 196 A CB 0.859 19.922 19.000 0.106 0.000 1.203 196 A HN 0.716 nan 8.150 nan 0.000 0.452 197 V N 3.003 123.001 119.914 0.141 0.000 2.350 197 V HA 0.382 4.501 4.120 -0.001 0.000 0.285 197 V C -1.108 175.055 176.094 0.115 0.000 1.014 197 V CA -0.256 62.184 62.300 0.233 0.000 0.831 197 V CB 0.713 32.595 31.823 0.098 0.000 1.000 197 V HN 0.716 nan 8.190 nan 0.000 0.433 198 F N 3.126 123.170 119.950 0.157 0.000 2.404 198 F HA 0.704 5.230 4.527 -0.001 0.000 0.358 198 F C 0.946 176.823 175.800 0.127 0.000 1.120 198 F CA 0.100 58.178 58.000 0.129 0.000 1.144 198 F CB 1.368 40.440 39.000 0.119 0.000 1.133 198 F HN 0.759 nan 8.300 nan 0.000 0.495 199 G N 4.183 113.123 108.800 0.234 0.000 3.355 199 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.686 199 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.686 199 G C -0.917 174.070 174.900 0.144 0.000 1.097 199 G CA -1.096 44.116 45.100 0.188 0.000 0.881 199 G HN 0.692 nan 8.290 nan 0.000 0.550 200 L N 2.764 124.067 121.223 0.133 0.000 3.168 200 L HA 0.472 4.812 4.340 -0.001 0.000 0.277 200 L C 1.531 178.460 176.870 0.098 0.000 1.308 200 L CA 0.006 54.918 54.840 0.119 0.000 0.976 200 L CB 0.298 42.453 42.059 0.159 0.000 1.383 200 L HN 0.780 nan 8.230 nan 0.000 0.572 201 G N -0.435 108.419 108.800 0.090 0.000 2.494 201 G HA2 0.336 4.296 3.960 -0.001 0.000 0.270 201 G HA3 0.336 4.296 3.960 -0.001 0.000 0.270 201 G C 1.044 175.987 174.900 0.072 0.000 1.423 201 G CA 0.253 45.397 45.100 0.073 0.000 1.055 201 G HN 0.254 nan 8.290 nan 0.000 0.536 202 G N -1.368 107.471 108.800 0.065 0.000 2.418 202 G HA2 -0.131 3.829 3.960 -0.001 0.000 0.217 202 G HA3 -0.131 3.829 3.960 -0.001 0.000 0.217 202 G C 1.591 176.537 174.900 0.076 0.000 1.158 202 G CA 1.456 46.601 45.100 0.075 0.000 0.771 202 G HN 0.407 nan 8.290 nan 0.000 0.545 203 V N 1.228 121.183 119.914 0.070 0.000 2.488 203 V HA 0.036 4.155 4.120 -0.001 0.000 0.246 203 V C 3.065 179.174 176.094 0.025 0.000 1.046 203 V CA 1.719 64.050 62.300 0.052 0.000 1.053 203 V CB -0.754 31.113 31.823 0.074 0.000 0.679 203 V HN 0.423 nan 8.190 nan 0.000 0.458 204 G N -0.130 108.700 108.800 0.050 0.000 2.422 204 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.218 204 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.218 204 G C 1.570 176.478 174.900 0.014 0.000 1.140 204 G CA 0.566 45.689 45.100 0.038 0.000 0.775 204 G HN 0.462 nan 8.290 nan 0.000 0.545 205 L N 0.828 122.077 121.223 0.044 0.000 2.093 205 L HA -0.053 4.286 4.340 -0.001 0.000 0.208 205 L C 3.126 180.024 176.870 0.046 0.000 1.085 205 L CA 0.985 55.857 54.840 0.054 0.000 0.755 205 L CB -0.287 41.822 42.059 0.084 0.000 0.904 205 L HN 0.148 nan 8.230 nan 0.000 0.435 206 S N -0.434 115.284 115.700 0.031 0.000 2.368 206 S HA -0.147 4.323 4.470 -0.001 0.000 0.225 206 S C 2.087 176.618 174.600 -0.115 0.000 1.030 206 S CA 1.163 59.353 58.200 -0.016 0.000 0.999 206 S CB -0.267 62.865 63.200 -0.114 0.000 0.844 206 S HN 0.153 nan 8.310 nan 0.000 0.459 207 V N 2.430 122.234 119.914 -0.183 0.000 2.282 207 V HA -0.222 3.897 4.120 -0.001 0.000 0.249 207 V C 2.102 178.012 176.094 -0.306 0.000 1.057 207 V CA 1.709 63.791 62.300 -0.365 0.000 1.032 207 V CB -0.716 30.824 31.823 -0.471 0.000 0.645 207 V HN 0.461 nan 8.190 nan 0.000 0.447 208 I N -0.746 119.728 120.570 -0.161 0.000 2.163 208 I HA -0.359 3.810 4.170 -0.001 0.000 0.243 208 I C 2.543 178.639 176.117 -0.035 0.000 1.085 208 I CA 2.029 63.278 61.300 -0.085 0.000 1.347 208 I CB -0.350 37.639 38.000 -0.019 0.000 1.044 208 I HN 0.305 nan 8.210 nan 0.000 0.408 209 M N 0.159 119.784 119.600 0.041 0.000 2.108 209 M HA -0.163 4.317 4.480 -0.001 0.000 0.261 209 M C 2.324 178.692 176.300 0.114 0.000 1.066 209 M CA 2.161 57.556 55.300 0.158 0.000 1.107 209 M CB -0.869 31.937 32.600 0.343 0.000 1.356 209 M HN 0.371 nan 8.290 nan 0.000 0.406 210 G N -0.842 107.890 108.800 -0.113 0.000 2.403 210 G HA2 -0.151 3.809 3.960 -0.001 0.000 0.216 210 G HA3 -0.151 3.809 3.960 -0.001 0.000 0.216 210 G C 1.495 176.196 174.900 -0.331 0.000 1.154 210 G CA 0.683 45.458 45.100 -0.541 0.000 0.784 210 G HN 0.457 nan 8.290 nan 0.000 0.538 211 C N 0.202 119.347 119.300 -0.258 0.000 2.429 211 C HA 0.026 4.485 4.460 -0.001 0.000 0.277 211 C C 2.747 177.684 174.990 -0.087 0.000 1.262 211 C CA 1.303 60.216 59.018 -0.175 0.000 1.733 211 C CB -0.546 27.120 27.740 -0.124 0.000 2.010 211 C HN 0.587 nan 8.230 nan 0.000 0.483 212 K N 1.202 121.577 120.400 -0.042 0.000 2.057 212 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 212 K C 2.085 178.697 176.600 0.019 0.000 1.050 212 K CA 1.529 57.820 56.287 0.007 0.000 0.935 212 K CB -0.310 32.214 32.500 0.040 0.000 0.715 212 K HN 0.374 nan 8.250 nan 0.000 0.439 213 A N 0.949 123.787 122.820 0.030 0.000 1.972 213 A HA -0.081 4.239 4.320 -0.001 0.000 0.219 213 A C 2.241 179.825 177.584 -0.001 0.000 1.169 213 A CA 1.786 53.858 52.037 0.059 0.000 0.635 213 A CB -0.703 18.381 19.000 0.140 0.000 0.810 213 A HN 0.488 nan 8.150 nan 0.000 0.446 214 A N -1.967 120.810 122.820 -0.073 0.000 2.167 214 A HA 0.395 4.714 4.320 -0.001 0.000 0.214 214 A C 1.755 179.316 177.584 -0.038 0.000 1.151 214 A CA 1.297 53.285 52.037 -0.082 0.000 0.735 214 A CB -0.796 18.110 19.000 -0.156 0.000 0.802 214 A HN 1.928 nan 8.150 nan 0.000 0.467 215 G N -1.934 106.856 108.800 -0.016 0.000 2.130 215 G HA2 0.163 4.122 3.960 -0.001 0.000 0.216 215 G HA3 0.163 4.122 3.960 -0.001 0.000 0.216 215 G C 0.323 175.232 174.900 0.015 0.000 0.999 215 G CA 0.157 45.261 45.100 0.006 0.000 0.686 215 G HN 1.524 nan 8.290 nan 0.000 0.515 216 A N -0.138 122.689 122.820 0.011 0.000 2.498 216 A HA 0.741 5.060 4.320 -0.001 0.000 0.239 216 A C 1.661 179.271 177.584 0.042 0.000 1.068 216 A CA 1.088 53.150 52.037 0.043 0.000 0.766 216 A CB 0.528 19.556 19.000 0.048 0.000 1.003 216 A HN 1.806 nan 8.150 nan 0.000 0.497 217 A N 2.879 125.730 122.820 0.052 0.000 1.975 217 A HA 0.173 4.492 4.320 -0.001 0.000 0.215 217 A C 1.198 178.804 177.584 0.036 0.000 1.170 217 A CA 0.858 52.919 52.037 0.040 0.000 0.656 217 A CB 0.063 19.087 19.000 0.039 0.000 0.821 217 A HN 0.777 nan 8.150 nan 0.000 0.449 218 R N -1.193 119.335 120.500 0.047 0.000 2.621 218 R HA 0.692 5.032 4.340 -0.001 0.000 0.284 218 R C -1.798 174.529 176.300 0.045 0.000 0.998 218 R CA -0.334 55.788 56.100 0.036 0.000 0.895 218 R CB 1.892 32.212 30.300 0.032 0.000 1.195 218 R HN 0.215 nan 8.270 nan 0.000 0.450 219 I N 4.611 125.195 120.570 0.023 0.000 2.503 219 I HA 0.335 4.504 4.170 -0.001 0.000 0.282 219 I C -0.642 175.468 176.117 -0.012 0.000 1.059 219 I CA -0.399 60.916 61.300 0.024 0.000 1.081 219 I CB 1.735 39.744 38.000 0.014 0.000 1.210 219 I HN 0.428 nan 8.210 nan 0.000 0.450 220 I N 5.298 125.856 120.570 -0.019 0.000 2.304 220 I HA 0.415 4.585 4.170 -0.001 0.000 0.291 220 I C 0.878 176.924 176.117 -0.119 0.000 1.018 220 I CA -0.296 60.955 61.300 -0.082 0.000 1.260 220 I CB 1.337 39.281 38.000 -0.093 0.000 1.390 220 I HN 0.571 nan 8.210 nan 0.000 0.475 221 G N 5.566 114.272 108.800 -0.155 0.000 2.377 221 G HA2 0.573 4.533 3.960 -0.001 0.000 0.299 221 G HA3 0.573 4.533 3.960 -0.001 0.000 0.299 221 G C -0.746 174.026 174.900 -0.214 0.000 1.150 221 G CA -0.297 44.720 45.100 -0.139 0.000 0.847 221 G HN 0.361 nan 8.290 nan 0.000 0.501 222 V N 2.670 122.474 119.914 -0.184 0.000 2.483 222 V HA 0.547 4.666 4.120 -0.001 0.000 0.297 222 V C -0.890 175.248 176.094 0.073 0.000 1.027 222 V CA -0.696 61.495 62.300 -0.181 0.000 0.855 222 V CB 1.702 33.146 31.823 -0.631 0.000 0.995 222 V HN 0.814 nan 8.190 nan 0.000 0.424 223 D N 2.502 123.072 120.400 0.283 0.000 2.655 223 D HA 0.366 5.005 4.640 -0.001 0.000 0.229 223 D C 0.613 177.045 176.300 0.221 0.000 1.229 223 D CA -0.492 53.665 54.000 0.262 0.000 0.807 223 D CB 2.584 43.553 40.800 0.282 0.000 1.514 223 D HN 0.483 nan 8.370 nan 0.000 0.444 224 I N -0.466 120.180 120.570 0.126 0.000 3.251 224 I HA 0.176 4.346 4.170 -0.001 0.000 0.277 224 I C 0.575 176.678 176.117 -0.023 0.000 1.268 224 I CA 0.128 61.475 61.300 0.079 0.000 1.449 224 I CB -0.090 37.957 38.000 0.079 0.000 1.083 224 I HN -0.035 nan 8.210 nan 0.000 0.464 225 N N 3.174 121.825 118.700 -0.081 0.000 2.527 225 N HA 0.088 4.828 4.740 -0.001 0.000 0.236 225 N C 0.881 176.106 175.510 -0.476 0.000 0.999 225 N CA -0.364 52.579 53.050 -0.178 0.000 0.935 225 N CB 1.001 39.431 38.487 -0.095 0.000 1.132 225 N HN 0.407 nan 8.380 nan 0.000 0.511 226 K N 1.697 121.735 120.400 -0.603 0.000 2.515 226 K HA -0.032 4.287 4.320 -0.001 0.000 0.196 226 K C -0.167 176.009 176.600 -0.706 0.000 1.038 226 K CA 0.812 56.400 56.287 -1.166 0.000 0.967 226 K CB 0.293 32.444 32.500 -0.582 0.000 0.780 226 K HN 0.225 nan 8.250 nan 0.000 0.483 227 D N 1.554 121.743 120.400 -0.352 0.000 2.350 227 D HA -0.067 4.573 4.640 -0.001 0.000 0.216 227 D C 1.188 177.418 176.300 -0.117 0.000 0.968 227 D CA 0.727 54.623 54.000 -0.172 0.000 0.894 227 D CB 0.191 40.935 40.800 -0.093 0.000 0.909 227 D HN 0.213 nan 8.370 nan 0.000 0.520 228 K N -0.033 120.270 120.400 -0.160 0.000 2.418 228 K HA 0.027 4.346 4.320 -0.001 0.000 0.195 228 K C 1.539 178.251 176.600 0.186 0.000 1.035 228 K CA 0.032 56.325 56.287 0.011 0.000 1.003 228 K CB -0.083 32.442 32.500 0.042 0.000 0.793 228 K HN 0.160 nan 8.250 nan 0.000 0.494 229 F N 1.482 121.448 119.950 0.026 0.000 2.186 229 F HA -0.040 4.487 4.527 -0.001 0.000 0.299 229 F C 2.435 178.249 175.800 0.023 0.000 1.090 229 F CA 0.329 58.343 58.000 0.022 0.000 1.307 229 F CB -1.287 37.726 39.000 0.021 0.000 1.019 229 F HN -0.024 nan 8.300 nan 0.000 0.489 230 A N 0.023 122.970 122.820 0.211 0.000 1.877 230 A HA -0.251 4.069 4.320 -0.001 0.000 0.216 230 A C 2.251 179.895 177.584 0.100 0.000 1.186 230 A CA 2.074 54.187 52.037 0.127 0.000 0.620 230 A CB -0.681 18.370 19.000 0.086 0.000 0.822 230 A HN 0.223 nan 8.150 nan 0.000 0.443 231 K N 0.252 120.710 120.400 0.097 0.000 2.057 231 K HA 0.015 4.334 4.320 -0.001 0.000 0.207 231 K C 1.960 178.612 176.600 0.087 0.000 1.049 231 K CA 1.675 58.012 56.287 0.083 0.000 0.931 231 K CB -0.612 31.933 32.500 0.077 0.000 0.714 231 K HN 0.322 nan 8.250 nan 0.000 0.440 232 A N 0.883 123.769 122.820 0.110 0.000 1.902 232 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 232 A C 1.969 179.587 177.584 0.058 0.000 1.181 232 A CA 1.857 53.947 52.037 0.087 0.000 0.623 232 A CB -0.449 18.614 19.000 0.107 0.000 0.818 232 A HN 0.374 nan 8.150 nan 0.000 0.443 233 K N -0.385 120.050 120.400 0.059 0.000 2.097 233 K HA -0.146 4.173 4.320 -0.001 0.000 0.206 233 K C 1.926 178.551 176.600 0.042 0.000 1.049 233 K CA 1.488 57.797 56.287 0.037 0.000 0.933 233 K CB -0.181 32.340 32.500 0.035 0.000 0.717 233 K HN 0.623 nan 8.250 nan 0.000 0.442 234 E N 0.413 120.644 120.200 0.052 0.000 2.118 234 E HA -0.171 4.179 4.350 -0.001 0.000 0.195 234 E C 1.727 178.361 176.600 0.055 0.000 0.992 234 E CA 1.654 58.084 56.400 0.050 0.000 0.804 234 E CB -0.008 29.723 29.700 0.052 0.000 0.741 234 E HN 0.240 nan 8.360 nan 0.000 0.458 235 V N -3.735 116.217 119.914 0.063 0.000 3.649 235 V HA 0.435 4.554 4.120 -0.001 0.000 0.275 235 V C 1.098 177.232 176.094 0.066 0.000 1.281 235 V CA 0.586 62.932 62.300 0.076 0.000 1.143 235 V CB 0.379 32.258 31.823 0.094 0.000 0.892 235 V HN 0.290 nan 8.190 nan 0.000 0.441 236 G N -0.647 108.181 108.800 0.047 0.000 2.613 236 G HA2 0.122 4.081 3.960 -0.001 0.000 0.199 236 G HA3 0.122 4.081 3.960 -0.001 0.000 0.199 236 G C 0.351 175.262 174.900 0.018 0.000 0.991 236 G CA -0.051 45.070 45.100 0.035 0.000 0.756 236 G HN 1.305 nan 8.290 nan 0.000 0.515 237 A N 1.147 123.974 122.820 0.012 0.000 2.450 237 A HA 0.596 4.916 4.320 -0.001 0.000 0.255 237 A C 1.636 179.210 177.584 -0.016 0.000 1.096 237 A CA 1.431 53.461 52.037 -0.011 0.000 0.778 237 A CB 0.326 19.308 19.000 -0.030 0.000 1.031 237 A HN 1.204 nan 8.150 nan 0.000 0.494 238 T N 0.171 114.712 114.554 -0.021 0.000 3.014 238 T HA 0.184 4.533 4.350 -0.001 0.000 0.263 238 T C 0.359 175.034 174.700 -0.041 0.000 1.078 238 T CA 1.125 63.213 62.100 -0.019 0.000 1.135 238 T CB -0.161 68.702 68.868 -0.008 0.000 0.895 238 T HN 0.718 nan 8.240 nan 0.000 0.480 239 E N -0.955 119.201 120.200 -0.073 0.000 2.366 239 E HA 0.629 4.978 4.350 -0.001 0.000 0.278 239 E C -1.752 174.719 176.600 -0.215 0.000 0.923 239 E CA -0.858 55.474 56.400 -0.115 0.000 0.761 239 E CB 2.279 31.926 29.700 -0.089 0.000 1.231 239 E HN 0.150 nan 8.360 nan 0.000 0.443 240 C N 1.678 120.771 119.300 -0.344 0.000 2.498 240 C HA 0.768 5.228 4.460 -0.001 0.000 0.316 240 C C -0.810 173.788 174.990 -0.654 0.000 1.209 240 C CA -0.659 57.940 59.018 -0.699 0.000 1.518 240 C CB 0.935 27.880 27.740 -1.326 0.000 2.147 240 C HN 0.564 nan 8.230 nan 0.000 0.483 241 V N 1.552 121.175 119.914 -0.485 0.000 2.709 241 V HA 0.670 4.790 4.120 -0.001 0.000 0.308 241 V C -0.794 175.398 176.094 0.165 0.000 1.062 241 V CA -0.487 61.759 62.300 -0.090 0.000 0.901 241 V CB 1.868 33.675 31.823 -0.025 0.000 1.003 241 V HN 0.808 nan 8.190 nan 0.000 0.425 242 N N 4.662 123.608 118.700 0.410 0.000 2.437 242 N HA 0.524 5.263 4.740 -0.001 0.000 0.259 242 N C -1.873 173.858 175.510 0.368 0.000 0.983 242 N CA -2.387 50.912 53.050 0.416 0.000 0.937 242 N CB 2.116 40.827 38.487 0.374 0.000 1.122 242 N HN 0.376 nan 8.380 nan 0.000 0.499 243 P HA -0.151 nan 4.420 nan 0.000 0.218 243 P C 0.564 178.028 177.300 0.274 0.000 1.146 243 P CA 1.432 64.694 63.100 0.270 0.000 0.813 243 P CB 0.309 32.115 31.700 0.178 0.000 0.778 244 Q N -1.054 118.860 119.800 0.190 0.000 2.369 244 Q HA -0.109 4.231 4.340 -0.001 0.000 0.206 244 Q C 1.060 177.106 176.000 0.077 0.000 0.963 244 Q CA 0.786 56.660 55.803 0.119 0.000 0.894 244 Q CB -0.408 28.378 28.738 0.078 0.000 0.965 244 Q HN 0.311 nan 8.270 nan 0.000 0.475 245 D N -0.668 119.764 120.400 0.053 0.000 2.347 245 D HA -0.019 4.620 4.640 -0.001 0.000 0.213 245 D C -0.421 175.671 176.300 -0.348 0.000 0.985 245 D CA 0.717 54.606 54.000 -0.184 0.000 0.879 245 D CB 0.227 40.822 40.800 -0.341 0.000 0.919 245 D HN 0.169 nan 8.370 nan 0.000 0.526 246 Y N -0.032 120.291 120.300 0.037 0.000 2.487 246 Y HA 0.316 4.865 4.550 -0.001 0.000 0.337 246 Y C 1.512 177.428 175.900 0.026 0.000 1.076 246 Y CA -0.811 57.306 58.100 0.029 0.000 1.115 246 Y CB 1.532 40.009 38.460 0.028 0.000 1.235 246 Y HN -0.394 nan 8.280 nan 0.000 0.468 247 K N 1.108 121.612 120.400 0.174 0.000 2.400 247 K HA 0.047 4.366 4.320 -0.001 0.000 0.194 247 K C 0.045 176.706 176.600 0.102 0.000 1.033 247 K CA 0.376 56.726 56.287 0.106 0.000 1.021 247 K CB 0.257 32.797 32.500 0.068 0.000 0.808 247 K HN 0.553 nan 8.250 nan 0.000 0.505 248 K N 1.201 121.677 120.400 0.127 0.000 2.306 248 K HA 0.417 4.737 4.320 -0.001 0.000 0.236 248 K C -3.011 173.623 176.600 0.055 0.000 1.013 248 K CA -2.252 54.077 56.287 0.069 0.000 0.857 248 K CB 0.828 33.356 32.500 0.046 0.000 1.214 248 K HN -0.356 nan 8.250 nan 0.000 0.449 249 P HA -0.009 nan 4.420 nan 0.000 0.266 249 P C 0.432 177.722 177.300 -0.018 0.000 1.195 249 P CA -0.247 62.863 63.100 0.016 0.000 0.768 249 P CB 0.333 32.036 31.700 0.006 0.000 0.838 250 I N 2.490 123.062 120.570 0.004 0.000 2.493 250 I HA -0.242 3.928 4.170 -0.001 0.000 0.254 250 I C 2.149 178.255 176.117 -0.019 0.000 1.160 250 I CA 1.421 62.694 61.300 -0.044 0.000 1.445 250 I CB -0.584 37.441 38.000 0.041 0.000 1.086 250 I HN 0.395 nan 8.210 nan 0.000 0.433 251 Q N 0.234 120.049 119.800 0.025 0.000 2.170 251 Q HA -0.239 4.101 4.340 -0.001 0.000 0.203 251 Q C 1.671 177.648 176.000 -0.038 0.000 0.976 251 Q CA 1.751 57.561 55.803 0.012 0.000 0.858 251 Q CB -0.746 27.983 28.738 -0.015 0.000 0.907 251 Q HN 0.603 nan 8.270 nan 0.000 0.433 252 E N 0.863 121.033 120.200 -0.051 0.000 2.047 252 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 252 E C 2.338 178.886 176.600 -0.086 0.000 0.987 252 E CA 1.355 57.719 56.400 -0.059 0.000 0.799 252 E CB -0.071 29.602 29.700 -0.044 0.000 0.752 252 E HN 0.166 nan 8.360 nan 0.000 0.449 253 V N 1.902 121.730 119.914 -0.143 0.000 2.252 253 V HA -0.297 3.822 4.120 -0.001 0.000 0.249 253 V C 2.407 178.395 176.094 -0.176 0.000 1.056 253 V CA 1.743 63.901 62.300 -0.236 0.000 1.022 253 V CB -0.540 30.951 31.823 -0.553 0.000 0.641 253 V HN 0.263 nan 8.190 nan 0.000 0.445 254 L N -0.560 120.578 121.223 -0.142 0.000 2.093 254 L HA -0.150 4.189 4.340 -0.001 0.000 0.208 254 L C 2.599 179.432 176.870 -0.063 0.000 1.085 254 L CA 1.818 56.602 54.840 -0.093 0.000 0.755 254 L CB -0.881 41.151 42.059 -0.046 0.000 0.904 254 L HN 0.370 nan 8.230 nan 0.000 0.435 255 T N -1.131 113.387 114.554 -0.061 0.000 2.821 255 T HA -0.193 4.156 4.350 -0.001 0.000 0.267 255 T C 1.834 176.503 174.700 -0.051 0.000 1.046 255 T CA 1.198 63.262 62.100 -0.059 0.000 1.139 255 T CB -0.109 68.721 68.868 -0.065 0.000 0.871 255 T HN 0.310 nan 8.240 nan 0.000 0.454 256 E N 1.307 121.476 120.200 -0.052 0.000 2.047 256 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 256 E C 2.162 178.743 176.600 -0.032 0.000 0.987 256 E CA 1.078 57.455 56.400 -0.038 0.000 0.799 256 E CB -0.280 29.399 29.700 -0.035 0.000 0.752 256 E HN 0.489 nan 8.360 nan 0.000 0.449 257 M N 0.616 120.190 119.600 -0.043 0.000 2.267 257 M HA -0.132 4.347 4.480 -0.001 0.000 0.263 257 M C 1.919 178.206 176.300 -0.022 0.000 1.063 257 M CA 1.794 57.074 55.300 -0.032 0.000 1.090 257 M CB -0.063 32.507 32.600 -0.050 0.000 1.392 257 M HN 0.061 nan 8.290 nan 0.000 0.422 258 S N -1.174 114.512 115.700 -0.023 0.000 2.572 258 S HA 0.174 4.643 4.470 -0.001 0.000 0.228 258 S C 0.316 174.912 174.600 -0.008 0.000 0.963 258 S CA -0.523 57.671 58.200 -0.010 0.000 0.939 258 S CB -0.230 62.963 63.200 -0.012 0.000 0.804 258 S HN 0.479 nan 8.310 nan 0.000 0.480 259 N N 1.428 120.121 118.700 -0.013 0.000 2.740 259 N HA -0.167 4.573 4.740 -0.001 0.000 0.248 259 N C 0.688 176.187 175.510 -0.018 0.000 1.062 259 N CA 1.065 54.109 53.050 -0.010 0.000 0.704 259 N CB -1.653 36.836 38.487 0.002 0.000 0.968 259 N HN 1.040 nan 8.380 nan 0.000 0.547 260 G N -2.033 106.746 108.800 -0.037 0.000 2.234 260 G HA2 0.375 4.334 3.960 -0.001 0.000 0.153 260 G HA3 0.375 4.334 3.960 -0.001 0.000 0.153 260 G C 0.268 175.110 174.900 -0.097 0.000 1.013 260 G CA 0.387 45.452 45.100 -0.060 0.000 0.712 260 G HN 1.426 nan 8.290 nan 0.000 0.491 261 G N -1.676 107.075 108.800 -0.082 0.000 2.697 261 G HA2 0.487 4.447 3.960 -0.001 0.000 0.684 261 G HA3 0.487 4.447 3.960 -0.001 0.000 0.684 261 G C 0.026 174.872 174.900 -0.091 0.000 1.274 261 G CA 0.108 45.142 45.100 -0.111 0.000 0.806 261 G HN 1.878 nan 8.290 nan 0.000 0.644 262 V N -0.634 119.236 119.914 -0.073 0.000 3.214 262 V HA 0.603 4.722 4.120 -0.001 0.000 0.306 262 V C 1.153 177.198 176.094 -0.082 0.000 1.078 262 V CA 0.681 62.962 62.300 -0.032 0.000 1.077 262 V CB 1.418 33.254 31.823 0.021 0.000 1.121 262 V HN 0.720 nan 8.190 nan 0.000 0.468 263 D N 0.451 120.818 120.400 -0.056 0.000 2.103 263 D HA 0.075 4.714 4.640 -0.001 0.000 0.199 263 D C -0.000 175.894 176.300 -0.677 0.000 0.978 263 D CA 1.947 55.777 54.000 -0.282 0.000 0.829 263 D CB 0.079 40.755 40.800 -0.206 0.000 0.981 263 D HN 0.555 nan 8.370 nan 0.000 0.464 264 F N -0.035 119.927 119.950 0.019 0.000 2.556 264 F HA 0.274 4.801 4.527 -0.001 0.000 0.314 264 F C 0.047 175.767 175.800 -0.133 0.000 1.106 264 F CA -0.968 56.975 58.000 -0.095 0.000 0.911 264 F CB 2.162 41.151 39.000 -0.018 0.000 1.190 264 F HN -0.297 nan 8.300 nan 0.000 0.448 265 S N 1.547 117.135 115.700 -0.187 0.000 2.548 265 S HA 0.864 5.333 4.470 -0.001 0.000 0.286 265 S C -1.424 172.919 174.600 -0.429 0.000 1.098 265 S CA -0.726 57.431 58.200 -0.072 0.000 0.930 265 S CB 1.706 64.947 63.200 0.068 0.000 1.070 265 S HN 0.348 nan 8.310 nan 0.000 0.480 266 F N 0.729 120.824 119.950 0.240 0.000 2.539 266 F HA 0.498 5.024 4.527 -0.001 0.000 0.318 266 F C 0.239 176.174 175.800 0.225 0.000 1.135 266 F CA -0.591 57.525 58.000 0.193 0.000 0.915 266 F CB 1.947 41.034 39.000 0.145 0.000 1.176 266 F HN 0.615 nan 8.300 nan 0.000 0.440 267 E N 2.986 123.344 120.200 0.265 0.000 2.109 267 E HA 0.424 4.773 4.350 -0.001 0.000 0.278 267 E C -0.847 175.883 176.600 0.216 0.000 0.954 267 E CA -0.145 56.368 56.400 0.188 0.000 0.779 267 E CB 1.678 31.416 29.700 0.064 0.000 1.093 267 E HN 0.521 nan 8.360 nan 0.000 0.401 268 V N 6.605 126.664 119.914 0.241 0.000 2.778 268 V HA 0.210 4.329 4.120 -0.001 0.000 0.356 268 V C 0.756 176.955 176.094 0.175 0.000 1.283 268 V CA -0.044 62.371 62.300 0.192 0.000 1.247 268 V CB -0.328 31.603 31.823 0.179 0.000 1.408 268 V HN 0.618 nan 8.190 nan 0.000 0.620 269 I N 0.492 121.164 120.570 0.170 0.000 3.632 269 I HA 0.593 4.762 4.170 -0.001 0.000 0.246 269 I C 1.562 177.776 176.117 0.162 0.000 1.125 269 I CA 0.808 62.206 61.300 0.163 0.000 1.519 269 I CB 0.559 38.659 38.000 0.165 0.000 1.555 269 I HN 0.420 nan 8.210 nan 0.000 0.452 270 G N 2.176 111.050 108.800 0.122 0.000 2.338 270 G HA2 -0.090 3.870 3.960 -0.001 0.000 0.115 270 G HA3 -0.090 3.870 3.960 -0.001 0.000 0.115 270 G C -0.283 174.641 174.900 0.039 0.000 1.053 270 G CA -0.712 44.439 45.100 0.085 0.000 0.733 270 G HN 0.187 nan 8.290 nan 0.000 0.482 271 R N -0.336 120.190 120.500 0.043 0.000 2.561 271 R HA 0.580 4.920 4.340 -0.001 0.000 0.297 271 R C 1.573 177.883 176.300 0.018 0.000 0.969 271 R CA -0.964 55.153 56.100 0.029 0.000 0.879 271 R CB 1.354 31.682 30.300 0.046 0.000 1.178 271 R HN 0.101 nan 8.270 nan 0.000 0.445 272 L N 1.810 123.039 121.223 0.011 0.000 2.042 272 L HA -0.272 4.068 4.340 -0.001 0.000 0.210 272 L C 2.009 178.893 176.870 0.023 0.000 1.076 272 L CA 1.588 56.439 54.840 0.018 0.000 0.749 272 L CB -0.406 41.660 42.059 0.012 0.000 0.893 272 L HN 0.762 nan 8.230 nan 0.000 0.432 273 D N -0.452 119.955 120.400 0.013 0.000 2.117 273 D HA -0.194 4.445 4.640 -0.001 0.000 0.198 273 D C 1.891 178.172 176.300 -0.032 0.000 0.982 273 D CA 2.011 56.012 54.000 0.001 0.000 0.828 273 D CB -0.761 40.045 40.800 0.011 0.000 0.967 273 D HN 0.398 nan 8.370 nan 0.000 0.464 274 T N -1.877 112.655 114.554 -0.037 0.000 2.995 274 T HA 0.008 4.357 4.350 -0.001 0.000 0.269 274 T C 2.244 176.815 174.700 -0.214 0.000 1.091 274 T CA 0.659 62.672 62.100 -0.146 0.000 1.128 274 T CB -0.388 68.444 68.868 -0.061 0.000 0.891 274 T HN 0.080 nan 8.240 nan 0.000 0.492 275 M N 0.832 120.399 119.600 -0.055 0.000 2.086 275 M HA -0.031 4.449 4.480 -0.001 0.000 0.261 275 M C 2.453 178.788 176.300 0.059 0.000 1.067 275 M CA 1.320 56.658 55.300 0.064 0.000 1.116 275 M CB -0.516 32.185 32.600 0.169 0.000 1.348 275 M HN 0.136 nan 8.290 nan 0.000 0.407 276 V N -0.280 119.642 119.914 0.013 0.000 2.307 276 V HA -0.224 3.896 4.120 -0.001 0.000 0.245 276 V C 2.317 178.283 176.094 -0.213 0.000 1.045 276 V CA 2.169 64.405 62.300 -0.106 0.000 1.024 276 V CB -1.062 30.728 31.823 -0.055 0.000 0.651 276 V HN 0.491 nan 8.190 nan 0.000 0.449 277 T N 0.675 115.110 114.554 -0.200 0.000 2.665 277 T HA -0.251 4.098 4.350 -0.001 0.000 0.268 277 T C 2.024 176.524 174.700 -0.334 0.000 1.035 277 T CA 1.943 63.910 62.100 -0.223 0.000 1.151 277 T CB -0.458 68.302 68.868 -0.180 0.000 0.862 277 T HN 0.583 nan 8.240 nan 0.000 0.438 278 A N 0.858 123.338 122.820 -0.567 0.000 1.930 278 A HA 0.100 4.419 4.320 -0.001 0.000 0.217 278 A C 2.294 179.710 177.584 -0.280 0.000 1.175 278 A CA 0.902 52.612 52.037 -0.545 0.000 0.627 278 A CB -0.729 17.930 19.000 -0.568 0.000 0.815 278 A HN 0.484 nan 8.150 nan 0.000 0.443 279 L N -0.293 120.713 121.223 -0.363 0.000 2.056 279 L HA -0.136 4.204 4.340 -0.001 0.000 0.207 279 L C 2.466 179.105 176.870 -0.386 0.000 1.078 279 L CA 1.921 56.447 54.840 -0.524 0.000 0.749 279 L CB -0.325 41.116 42.059 -1.030 0.000 0.901 279 L HN 0.377 nan 8.230 nan 0.000 0.433 280 S N -0.549 114.960 115.700 -0.318 0.000 2.402 280 S HA -0.199 4.270 4.470 -0.001 0.000 0.229 280 S C 1.974 176.475 174.600 -0.165 0.000 1.021 280 S CA 1.262 59.324 58.200 -0.230 0.000 0.974 280 S CB -0.610 62.482 63.200 -0.180 0.000 0.800 280 S HN 0.802 nan 8.310 nan 0.000 0.484 281 C N 2.004 121.235 119.300 -0.115 0.000 2.500 281 C HA 0.249 4.708 4.460 -0.001 0.000 0.273 281 C C 1.572 176.513 174.990 -0.083 0.000 1.428 281 C CA -1.245 57.743 59.018 -0.050 0.000 1.766 281 C CB -2.422 25.366 27.740 0.080 0.000 1.817 281 C HN 0.674 nan 8.230 nan 0.000 0.543 282 C N 1.132 120.349 119.300 -0.138 0.000 2.539 282 C HA 0.413 4.872 4.460 -0.001 0.000 0.392 282 C C 0.606 175.450 174.990 -0.242 0.000 1.269 282 C CA -0.647 58.265 59.018 -0.177 0.000 2.250 282 C CB 0.032 27.651 27.740 -0.202 0.000 2.584 282 C HN 0.678 nan 8.230 nan 0.000 0.589 283 Q N 2.006 121.620 119.800 -0.310 0.000 2.283 283 Q HA -0.030 4.310 4.340 -0.001 0.000 0.301 283 Q C 1.438 177.169 176.000 -0.449 0.000 1.063 283 Q CA 1.083 56.620 55.803 -0.443 0.000 0.952 283 Q CB 0.668 28.952 28.738 -0.757 0.000 1.166 283 Q HN 1.038 nan 8.270 nan 0.000 0.381 284 E N 3.130 123.120 120.200 -0.349 0.000 2.204 284 E HA -0.168 4.182 4.350 -0.001 0.000 0.195 284 E C 0.968 177.414 176.600 -0.256 0.000 0.990 284 E CA 1.262 57.503 56.400 -0.265 0.000 0.821 284 E CB 0.010 29.594 29.700 -0.193 0.000 0.750 284 E HN 0.577 nan 8.360 nan 0.000 0.477 285 A N 0.359 122.980 122.820 -0.331 0.000 2.044 285 A HA 0.058 4.377 4.320 -0.001 0.000 0.213 285 A C 1.102 178.619 177.584 -0.111 0.000 1.169 285 A CA 0.655 52.576 52.037 -0.193 0.000 0.724 285 A CB -0.198 18.743 19.000 -0.099 0.000 0.840 285 A HN 0.554 nan 8.150 nan 0.000 0.463 286 Y N -3.277 116.957 120.300 -0.110 0.000 2.729 286 Y HA 0.512 5.061 4.550 -0.001 0.000 0.266 286 Y C 0.774 176.561 175.900 -0.189 0.000 1.064 286 Y CA -1.207 56.818 58.100 -0.125 0.000 1.251 286 Y CB -0.884 37.508 38.460 -0.113 0.000 1.379 286 Y HN 0.084 nan 8.280 nan 0.000 0.569 287 G N 1.362 109.980 108.800 -0.303 0.000 2.614 287 G HA2 0.426 4.385 3.960 -0.001 0.000 0.239 287 G HA3 0.426 4.385 3.960 -0.001 0.000 0.239 287 G C -0.939 173.834 174.900 -0.213 0.000 1.240 287 G CA -0.018 44.912 45.100 -0.284 0.000 0.842 287 G HN 0.114 nan 8.290 nan 0.000 0.584 288 V N 0.227 119.988 119.914 -0.255 0.000 2.638 288 V HA 0.607 4.727 4.120 -0.001 0.000 0.306 288 V C -0.089 175.930 176.094 -0.125 0.000 1.052 288 V CA -0.699 61.526 62.300 -0.125 0.000 0.885 288 V CB 1.909 33.727 31.823 -0.008 0.000 0.999 288 V HN 0.834 nan 8.190 nan 0.000 0.424 289 S N 3.464 119.125 115.700 -0.065 0.000 2.532 289 S HA 0.794 5.263 4.470 -0.001 0.000 0.299 289 S C -1.080 173.555 174.600 0.059 0.000 1.105 289 S CA -0.426 57.729 58.200 -0.075 0.000 1.018 289 S CB 1.655 64.805 63.200 -0.083 0.000 1.021 289 S HN 0.476 nan 8.310 nan 0.000 0.483 290 V N 6.200 126.045 119.914 -0.115 0.000 2.417 290 V HA 0.503 4.622 4.120 -0.001 0.000 0.291 290 V C -0.211 175.932 176.094 0.081 0.000 1.024 290 V CA -0.684 61.613 62.300 -0.004 0.000 0.861 290 V CB 1.549 33.367 31.823 -0.009 0.000 0.985 290 V HN 0.828 nan 8.190 nan 0.000 0.436 291 I N 4.837 125.431 120.570 0.040 0.000 2.325 291 I HA 0.247 4.417 4.170 -0.001 0.000 0.291 291 I C 0.648 176.789 176.117 0.040 0.000 1.019 291 I CA 0.095 61.410 61.300 0.025 0.000 1.302 291 I CB 1.546 39.477 38.000 -0.115 0.000 1.401 291 I HN 0.413 nan 8.210 nan 0.000 0.485 292 V N 5.026 124.998 119.914 0.096 0.000 3.219 292 V HA 0.164 4.283 4.120 -0.001 0.000 0.240 292 V C 1.278 177.429 176.094 0.095 0.000 1.222 292 V CA 0.216 62.578 62.300 0.103 0.000 1.181 292 V CB 0.231 32.141 31.823 0.145 0.000 0.941 292 V HN 0.852 nan 8.190 nan 0.000 0.471 293 G N 0.926 109.788 108.800 0.104 0.000 2.432 293 G HA2 0.330 4.289 3.960 -0.001 0.000 0.239 293 G HA3 0.330 4.289 3.960 -0.001 0.000 0.239 293 G C -0.444 174.501 174.900 0.075 0.000 1.291 293 G CA 0.124 45.291 45.100 0.111 0.000 0.863 293 G HN 0.112 nan 8.290 nan 0.000 0.560 294 V N 5.953 125.935 119.914 0.113 0.000 2.406 294 V HA 0.297 4.416 4.120 -0.001 0.000 0.272 294 V C -1.446 174.611 176.094 -0.062 0.000 1.043 294 V CA -1.066 61.260 62.300 0.044 0.000 0.915 294 V CB 1.405 33.304 31.823 0.127 0.000 0.988 294 V HN 0.705 nan 8.190 nan 0.000 0.466 295 P HA 0.440 nan 4.420 nan 0.000 0.283 295 P C -2.898 174.319 177.300 -0.138 0.000 1.271 295 P CA -2.532 60.508 63.100 -0.100 0.000 0.841 295 P CB 0.478 32.140 31.700 -0.063 0.000 1.122 296 P HA 0.045 nan 4.420 nan 0.000 0.264 296 P C -0.204 177.053 177.300 -0.073 0.000 1.193 296 P CA 0.437 63.472 63.100 -0.109 0.000 0.763 296 P CB -0.230 31.426 31.700 -0.074 0.000 0.810 297 D N 2.348 122.710 120.400 -0.063 0.000 2.571 297 D HA -0.015 4.624 4.640 -0.001 0.000 0.231 297 D C 0.287 176.568 176.300 -0.031 0.000 1.133 297 D CA 1.287 55.263 54.000 -0.040 0.000 0.862 297 D CB 0.053 40.838 40.800 -0.026 0.000 1.179 297 D HN 0.312 nan 8.370 nan 0.000 0.474 298 S N 0.225 115.909 115.700 -0.028 0.000 2.929 298 S HA -0.245 4.225 4.470 -0.001 0.000 0.271 298 S C -0.198 174.389 174.600 -0.023 0.000 1.295 298 S CA 0.798 58.985 58.200 -0.022 0.000 1.277 298 S CB -1.245 61.945 63.200 -0.016 0.000 1.557 298 S HN 0.741 nan 8.310 nan 0.000 0.666 299 Q N 0.941 120.724 119.800 -0.028 0.000 2.241 299 Q HA 0.517 4.856 4.340 -0.001 0.000 0.254 299 Q C -0.406 175.578 176.000 -0.025 0.000 0.917 299 Q CA -0.618 55.171 55.803 -0.024 0.000 0.919 299 Q CB 0.683 29.408 28.738 -0.023 0.000 1.237 299 Q HN 0.193 nan 8.270 nan 0.000 0.434 300 N N 1.425 120.115 118.700 -0.017 0.000 2.487 300 N HA 0.380 5.119 4.740 -0.001 0.000 0.292 300 N C -0.856 174.652 175.510 -0.003 0.000 1.108 300 N CA -0.554 52.487 53.050 -0.015 0.000 0.956 300 N CB 0.948 39.429 38.487 -0.010 0.000 1.176 300 N HN 0.388 nan 8.380 nan 0.000 0.484 301 L N -1.219 120.008 121.223 0.007 0.000 2.416 301 L HA 0.751 5.090 4.340 -0.001 0.000 0.262 301 L C 0.419 177.315 176.870 0.044 0.000 1.093 301 L CA -0.547 54.314 54.840 0.034 0.000 0.801 301 L CB 0.923 43.025 42.059 0.072 0.000 1.191 301 L HN 0.332 nan 8.230 nan 0.000 0.459 302 S N 1.380 117.108 115.700 0.046 0.000 2.519 302 S HA 0.884 5.354 4.470 -0.001 0.000 0.309 302 S C -0.632 173.992 174.600 0.041 0.000 1.100 302 S CA -0.673 57.550 58.200 0.038 0.000 1.059 302 S CB 0.671 63.882 63.200 0.018 0.000 1.008 302 S HN 0.814 nan 8.310 nan 0.000 0.478 303 M N 3.158 122.785 119.600 0.045 0.000 2.622 303 M HA 0.614 5.094 4.480 -0.001 0.000 0.276 303 M C -1.043 175.255 176.300 -0.004 0.000 1.265 303 M CA -0.799 54.509 55.300 0.013 0.000 0.850 303 M CB 1.081 33.700 32.600 0.031 0.000 1.720 303 M HN 0.390 nan 8.290 nan 0.000 0.465 304 N N 1.740 120.415 118.700 -0.042 0.000 2.419 304 N HA 0.443 5.182 4.740 -0.001 0.000 0.264 304 N C -2.103 173.376 175.510 -0.052 0.000 1.031 304 N CA -1.851 51.174 53.050 -0.042 0.000 0.951 304 N CB 1.386 39.840 38.487 -0.054 0.000 1.101 304 N HN 0.543 nan 8.380 nan 0.000 0.488 305 P HA -0.067 nan 4.420 nan 0.000 0.233 305 P C 1.318 178.592 177.300 -0.044 0.000 1.167 305 P CA 0.436 63.523 63.100 -0.022 0.000 0.770 305 P CB 0.266 31.967 31.700 0.001 0.000 0.837 306 M N -0.257 119.312 119.600 -0.052 0.000 2.346 306 M HA -0.088 4.391 4.480 -0.001 0.000 0.263 306 M C 1.790 178.036 176.300 -0.089 0.000 1.064 306 M CA 1.500 56.763 55.300 -0.061 0.000 1.083 306 M CB -1.235 31.330 32.600 -0.057 0.000 1.399 306 M HN -0.183 nan 8.290 nan 0.000 0.435 307 L N -1.234 119.917 121.223 -0.120 0.000 2.131 307 L HA -0.221 4.119 4.340 -0.001 0.000 0.210 307 L C 2.070 178.841 176.870 -0.165 0.000 1.092 307 L CA 1.019 55.755 54.840 -0.172 0.000 0.759 307 L CB -0.666 41.240 42.059 -0.257 0.000 0.903 307 L HN 0.364 nan 8.230 nan 0.000 0.435 308 L N -1.230 119.920 121.223 -0.122 0.000 2.168 308 L HA -0.111 4.228 4.340 -0.001 0.000 0.203 308 L C 2.388 179.224 176.870 -0.057 0.000 1.078 308 L CA 0.538 55.330 54.840 -0.080 0.000 0.780 308 L CB -0.310 41.737 42.059 -0.020 0.000 0.939 308 L HN 0.162 nan 8.230 nan 0.000 0.451 309 L N 0.126 121.320 121.223 -0.048 0.000 2.127 309 L HA -0.215 4.124 4.340 -0.001 0.000 0.211 309 L C 2.817 179.661 176.870 -0.044 0.000 1.089 309 L CA 1.551 56.369 54.840 -0.036 0.000 0.757 309 L CB -0.455 41.585 42.059 -0.031 0.000 0.899 309 L HN 0.380 nan 8.230 nan 0.000 0.434 310 S N -1.266 114.396 115.700 -0.064 0.000 2.419 310 S HA -0.016 4.453 4.470 -0.001 0.000 0.233 310 S C 1.571 176.131 174.600 -0.067 0.000 1.016 310 S CA 0.958 59.117 58.200 -0.069 0.000 0.974 310 S CB 0.089 63.234 63.200 -0.092 0.000 0.786 310 S HN 0.534 nan 8.310 nan 0.000 0.492 311 G N 0.307 109.065 108.800 -0.070 0.000 3.254 311 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.219 311 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.219 311 G C 0.073 174.933 174.900 -0.067 0.000 0.964 311 G CA -0.685 44.383 45.100 -0.053 0.000 0.823 311 G HN 0.404 nan 8.290 nan 0.000 0.579 312 R N 0.874 121.309 120.500 -0.108 0.000 2.756 312 R HA 0.451 4.790 4.340 -0.001 0.000 0.264 312 R C -0.393 175.869 176.300 -0.063 0.000 1.026 312 R CA 0.864 56.888 56.100 -0.126 0.000 1.121 312 R CB 0.291 30.474 30.300 -0.195 0.000 0.999 312 R HN 0.129 nan 8.270 nan 0.000 0.449 313 T N 1.699 116.228 114.554 -0.042 0.000 2.807 313 T HA 0.272 4.621 4.350 -0.001 0.000 0.279 313 T C -1.331 173.430 174.700 0.103 0.000 0.993 313 T CA -0.476 61.644 62.100 0.033 0.000 0.970 313 T CB 0.944 69.832 68.868 0.033 0.000 0.950 313 T HN 0.399 nan 8.240 nan 0.000 0.441 314 W N 5.448 126.711 121.300 -0.063 0.000 2.683 314 W HA 0.597 5.257 4.660 -0.001 0.000 0.329 314 W C -0.724 175.759 176.519 -0.060 0.000 1.037 314 W CA -1.547 55.754 57.345 -0.072 0.000 1.232 314 W CB 1.020 30.438 29.460 -0.071 0.000 1.390 314 W HN 0.693 nan 8.180 nan 0.000 0.465 315 K N 3.626 124.095 120.400 0.115 0.000 2.499 315 K HA 0.938 5.257 4.320 -0.001 0.000 0.277 315 K C -0.640 175.884 176.600 -0.127 0.000 1.025 315 K CA -1.001 55.253 56.287 -0.055 0.000 0.900 315 K CB 1.857 34.349 32.500 -0.012 0.000 1.494 315 K HN 0.523 nan 8.250 nan 0.000 0.442 316 G N -0.666 108.045 108.800 -0.148 0.000 2.798 316 G HA2 0.815 4.774 3.960 -0.001 0.000 0.286 316 G HA3 0.815 4.774 3.960 -0.001 0.000 0.286 316 G C -1.709 173.130 174.900 -0.102 0.000 1.389 316 G CA -0.611 44.409 45.100 -0.134 0.000 0.894 316 G HN 0.817 nan 8.290 nan 0.000 0.488 317 A N -0.706 122.068 122.820 -0.077 0.000 2.608 317 A HA 0.656 4.975 4.320 -0.001 0.000 0.292 317 A C -1.690 175.883 177.584 -0.017 0.000 1.066 317 A CA -0.504 51.494 52.037 -0.065 0.000 0.676 317 A CB 1.267 20.241 19.000 -0.042 0.000 1.277 317 A HN 0.640 nan 8.150 nan 0.000 0.413 318 I N 1.152 121.728 120.570 0.010 0.000 2.412 318 I HA 0.460 4.629 4.170 -0.001 0.000 0.296 318 I C 0.425 176.726 176.117 0.305 0.000 0.987 318 I CA -0.127 61.277 61.300 0.172 0.000 1.180 318 I CB 0.946 39.044 38.000 0.164 0.000 1.340 318 I HN 0.944 nan 8.210 nan 0.000 0.455 319 F N 5.707 125.784 119.950 0.212 0.000 3.091 319 F HA -0.236 4.290 4.527 -0.001 0.000 0.288 319 F C 1.222 177.112 175.800 0.149 0.000 0.907 319 F CA 0.891 59.015 58.000 0.207 0.000 1.028 319 F CB -1.250 37.771 39.000 0.035 0.000 1.022 319 F HN 0.880 nan 8.300 nan 0.000 0.665 320 G N 0.105 108.901 108.800 -0.008 0.000 2.203 320 G HA2 0.086 4.045 3.960 -0.001 0.000 0.263 320 G HA3 0.086 4.045 3.960 -0.001 0.000 0.263 320 G C 2.203 176.848 174.900 -0.425 0.000 1.012 320 G CA 1.192 46.141 45.100 -0.252 0.000 0.749 320 G HN 2.352 nan 8.290 nan 0.000 0.512 321 G N -2.031 106.659 108.800 -0.184 0.000 2.196 321 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.268 321 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.268 321 G C 0.390 175.216 174.900 -0.123 0.000 0.975 321 G CA 0.660 45.667 45.100 -0.154 0.000 0.648 321 G HN 1.186 nan 8.290 nan 0.000 0.538 322 F N 1.238 121.180 119.950 -0.014 0.000 2.456 322 F HA 0.411 4.937 4.527 -0.001 0.000 0.358 322 F C 1.289 177.177 175.800 0.146 0.000 1.095 322 F CA -0.388 57.624 58.000 0.019 0.000 1.216 322 F CB 0.795 39.710 39.000 -0.142 0.000 1.125 322 F HN -0.074 nan 8.300 nan 0.000 0.549 323 K N 2.122 122.710 120.400 0.313 0.000 2.382 323 K HA 0.056 4.375 4.320 -0.001 0.000 0.286 323 K C 1.124 177.859 176.600 0.223 0.000 1.062 323 K CA 0.137 56.553 56.287 0.215 0.000 1.000 323 K CB 0.496 33.086 32.500 0.149 0.000 0.954 323 K HN 0.771 nan 8.250 nan 0.000 0.470 324 S N 3.160 118.971 115.700 0.184 0.000 2.371 324 S HA -0.187 4.283 4.470 -0.001 0.000 0.224 324 S C 1.870 176.531 174.600 0.102 0.000 1.029 324 S CA 0.803 59.119 58.200 0.194 0.000 0.978 324 S CB -0.012 63.135 63.200 -0.089 0.000 0.833 324 S HN 0.625 nan 8.310 nan 0.000 0.466 325 K N 0.982 121.410 120.400 0.046 0.000 2.167 325 K HA -0.025 4.295 4.320 -0.001 0.000 0.203 325 K C 1.245 177.870 176.600 0.041 0.000 1.052 325 K CA 1.169 57.472 56.287 0.027 0.000 0.956 325 K CB -0.096 32.407 32.500 0.006 0.000 0.735 325 K HN 0.219 nan 8.250 nan 0.000 0.451 326 D N -0.026 120.408 120.400 0.057 0.000 2.117 326 D HA -0.088 4.552 4.640 -0.001 0.000 0.198 326 D C 1.786 178.117 176.300 0.051 0.000 0.982 326 D CA 1.190 55.225 54.000 0.057 0.000 0.828 326 D CB -0.027 40.817 40.800 0.073 0.000 0.967 326 D HN 0.093 nan 8.370 nan 0.000 0.464 327 S N -0.192 115.543 115.700 0.059 0.000 2.388 327 S HA -0.031 4.438 4.470 -0.001 0.000 0.223 327 S C 2.314 176.870 174.600 -0.073 0.000 1.034 327 S CA 0.114 58.294 58.200 -0.034 0.000 0.963 327 S CB -0.036 63.094 63.200 -0.116 0.000 0.827 327 S HN 0.040 nan 8.310 nan 0.000 0.481 328 V N 3.129 123.054 119.914 0.019 0.000 2.332 328 V HA -0.115 4.004 4.120 -0.001 0.000 0.248 328 V C -0.865 175.242 176.094 0.022 0.000 1.055 328 V CA 1.829 64.151 62.300 0.036 0.000 1.038 328 V CB -1.538 30.342 31.823 0.095 0.000 0.651 328 V HN 0.332 nan 8.190 nan 0.000 0.450 329 P HA -0.129 nan 4.420 nan 0.000 0.217 329 P C 1.539 178.854 177.300 0.025 0.000 1.150 329 P CA 1.387 64.501 63.100 0.024 0.000 0.832 329 P CB -0.041 31.672 31.700 0.021 0.000 0.787 330 K N -0.706 119.703 120.400 0.016 0.000 2.103 330 K HA -0.024 4.295 4.320 -0.001 0.000 0.204 330 K C 2.067 178.696 176.600 0.049 0.000 1.052 330 K CA 0.991 57.294 56.287 0.027 0.000 0.945 330 K CB -0.669 31.844 32.500 0.022 0.000 0.722 330 K HN 0.139 nan 8.250 nan 0.000 0.443 331 L N 0.625 121.863 121.223 0.026 0.000 2.046 331 L HA -0.198 4.141 4.340 -0.001 0.000 0.208 331 L C 2.346 179.341 176.870 0.209 0.000 1.077 331 L CA 0.956 55.872 54.840 0.127 0.000 0.747 331 L CB -0.498 41.565 42.059 0.008 0.000 0.896 331 L HN -0.032 nan 8.230 nan 0.000 0.432 332 V N 0.000 119.982 119.914 0.112 0.000 2.295 332 V HA -0.319 3.800 4.120 -0.001 0.000 0.246 332 V C 2.772 178.915 176.094 0.082 0.000 1.049 332 V CA 1.812 64.174 62.300 0.103 0.000 1.024 332 V CB -0.947 30.910 31.823 0.058 0.000 0.648 332 V HN 0.497 nan 8.190 nan 0.000 0.447 333 A N -0.027 122.821 122.820 0.046 0.000 1.917 333 A HA -0.303 4.016 4.320 -0.001 0.000 0.219 333 A C 1.980 179.543 177.584 -0.035 0.000 1.182 333 A CA 2.267 54.309 52.037 0.008 0.000 0.633 333 A CB -0.715 18.291 19.000 0.011 0.000 0.819 333 A HN 0.554 nan 8.150 nan 0.000 0.448 334 D N -1.354 119.042 120.400 -0.006 0.000 2.144 334 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 334 D C 1.558 177.630 176.300 -0.379 0.000 0.984 334 D CA 1.158 55.111 54.000 -0.078 0.000 0.834 334 D CB -0.412 40.470 40.800 0.136 0.000 0.955 334 D HN 0.498 nan 8.370 nan 0.000 0.465 335 F N 1.068 120.605 119.950 -0.689 0.000 2.146 335 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 335 F C 2.082 177.593 175.800 -0.483 0.000 1.096 335 F CA 1.084 58.503 58.000 -0.968 0.000 1.275 335 F CB -0.121 38.481 39.000 -0.663 0.000 1.008 335 F HN -0.186 nan 8.300 nan 0.000 0.480 336 M N 0.381 119.774 119.600 -0.344 0.000 2.229 336 M HA -0.024 4.455 4.480 -0.001 0.000 0.264 336 M C 2.112 178.213 176.300 -0.331 0.000 1.063 336 M CA 1.377 56.484 55.300 -0.322 0.000 1.114 336 M CB -1.968 30.566 32.600 -0.111 0.000 1.387 336 M HN 0.283 nan 8.290 nan 0.000 0.420 337 A N -0.106 122.547 122.820 -0.279 0.000 2.327 337 A HA 0.068 4.388 4.320 -0.001 0.000 0.228 337 A C 0.632 178.052 177.584 -0.273 0.000 1.275 337 A CA 0.017 51.919 52.037 -0.224 0.000 0.875 337 A CB -0.403 18.515 19.000 -0.137 0.000 0.925 337 A HN 0.424 nan 8.150 nan 0.000 0.493 338 K N -0.702 119.446 120.400 -0.420 0.000 3.069 338 K HA -0.173 4.146 4.320 -0.001 0.000 0.267 338 K C 0.416 176.844 176.600 -0.287 0.000 1.082 338 K CA 1.030 57.074 56.287 -0.404 0.000 0.782 338 K CB -1.463 30.875 32.500 -0.270 0.000 1.230 338 K HN 0.553 nan 8.250 nan 0.000 0.488 339 K N -0.084 120.122 120.400 -0.324 0.000 2.217 339 K HA 0.008 4.328 4.320 -0.001 0.000 0.202 339 K C 1.228 177.849 176.600 0.034 0.000 1.051 339 K CA 1.227 57.452 56.287 -0.103 0.000 0.952 339 K CB -0.127 32.380 32.500 0.013 0.000 0.736 339 K HN 0.435 nan 8.250 nan 0.000 0.453 340 F N -1.997 117.909 119.950 -0.074 0.000 2.685 340 F HA 0.703 5.230 4.527 -0.001 0.000 0.315 340 F C -1.224 174.536 175.800 -0.067 0.000 1.126 340 F CA -2.058 55.900 58.000 -0.071 0.000 0.950 340 F CB 0.850 39.733 39.000 -0.196 0.000 1.360 340 F HN -0.212 nan 8.300 nan 0.000 0.469 341 A N 1.373 124.329 122.820 0.226 0.000 2.317 341 A HA 0.767 5.087 4.320 -0.001 0.000 0.327 341 A C -0.413 177.293 177.584 0.204 0.000 1.178 341 A CA -0.669 51.478 52.037 0.183 0.000 0.817 341 A CB 0.999 20.069 19.000 0.117 0.000 1.189 341 A HN 0.972 nan 8.150 nan 0.000 0.489 342 L N 0.555 121.899 121.223 0.202 0.000 2.642 342 L HA 0.103 4.443 4.340 -0.001 0.000 0.233 342 L C 1.030 177.936 176.870 0.060 0.000 1.077 342 L CA 0.062 54.925 54.840 0.038 0.000 0.879 342 L CB -0.029 41.918 42.059 -0.186 0.000 1.151 342 L HN 0.644 nan 8.230 nan 0.000 0.495 343 D N 1.228 121.684 120.400 0.093 0.000 2.158 343 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 343 D C -0.673 175.660 176.300 0.055 0.000 0.995 343 D CA 1.368 55.405 54.000 0.063 0.000 0.846 343 D CB -1.161 39.674 40.800 0.058 0.000 0.941 343 D HN 0.275 nan 8.370 nan 0.000 0.456 344 P HA -0.035 nan 4.420 nan 0.000 0.225 344 P C 1.526 178.868 177.300 0.071 0.000 1.148 344 P CA 0.629 63.770 63.100 0.068 0.000 0.779 344 P CB -0.056 31.694 31.700 0.084 0.000 0.780 345 L N -1.767 119.503 121.223 0.078 0.000 2.270 345 L HA 0.068 4.407 4.340 -0.001 0.000 0.210 345 L C 1.145 178.049 176.870 0.058 0.000 1.104 345 L CA 0.304 55.191 54.840 0.078 0.000 0.804 345 L CB -0.386 41.731 42.059 0.097 0.000 0.937 345 L HN -0.103 nan 8.230 nan 0.000 0.450 346 I N 0.617 121.212 120.570 0.042 0.000 2.312 346 I HA 0.019 4.189 4.170 -0.001 0.000 0.291 346 I C 1.250 177.375 176.117 0.012 0.000 1.031 346 I CA -0.017 61.300 61.300 0.030 0.000 1.293 346 I CB 1.396 39.406 38.000 0.016 0.000 1.403 346 I HN 0.103 nan 8.210 nan 0.000 0.484 347 T N 0.617 115.188 114.554 0.028 0.000 3.000 347 T HA 0.217 4.566 4.350 -0.001 0.000 0.248 347 T C 0.383 174.890 174.700 -0.322 0.000 1.034 347 T CA 0.188 62.248 62.100 -0.067 0.000 1.060 347 T CB 0.072 68.980 68.868 0.066 0.000 0.983 347 T HN 0.506 nan 8.240 nan 0.000 0.482 348 H N 0.410 119.469 119.070 -0.019 0.000 2.930 348 H HA 0.672 5.227 4.556 -0.001 0.000 0.371 348 H C -1.171 174.137 175.328 -0.032 0.000 1.169 348 H CA -0.905 55.127 56.048 -0.027 0.000 1.157 348 H CB 2.426 32.166 29.762 -0.037 0.000 1.789 348 H HN 0.259 nan 8.280 nan 0.000 0.547 349 V N 1.196 121.153 119.914 0.072 0.000 2.638 349 V HA 0.743 4.862 4.120 -0.001 0.000 0.306 349 V C -0.939 175.164 176.094 0.015 0.000 1.052 349 V CA -0.680 61.636 62.300 0.026 0.000 0.885 349 V CB 1.588 33.413 31.823 0.005 0.000 0.999 349 V HN 0.574 nan 8.190 nan 0.000 0.424 350 L N 4.303 125.517 121.223 -0.014 0.000 2.415 350 L HA 0.692 5.032 4.340 -0.001 0.000 0.256 350 L C -2.593 174.240 176.870 -0.061 0.000 1.010 350 L CA -1.944 52.875 54.840 -0.035 0.000 0.826 350 L CB 3.565 45.591 42.059 -0.054 0.000 1.405 350 L HN 0.456 nan 8.230 nan 0.000 0.410 351 P HA 0.031 nan 4.420 nan 0.000 0.274 351 P C 0.500 177.729 177.300 -0.118 0.000 1.237 351 P CA -0.261 62.797 63.100 -0.070 0.000 0.793 351 P CB 0.677 32.352 31.700 -0.042 0.000 0.977 352 F N 2.335 122.067 119.950 -0.362 0.000 2.154 352 F HA -0.219 4.307 4.527 -0.001 0.000 0.301 352 F C 1.605 177.224 175.800 -0.302 0.000 1.087 352 F CA 1.910 59.610 58.000 -0.500 0.000 1.274 352 F CB -0.733 37.777 39.000 -0.817 0.000 1.009 352 F HN 0.257 nan 8.300 nan 0.000 0.485 353 E N 0.198 120.197 120.200 -0.334 0.000 2.265 353 E HA -0.139 4.211 4.350 -0.001 0.000 0.196 353 E C 1.278 177.688 176.600 -0.315 0.000 0.996 353 E CA 0.947 57.122 56.400 -0.375 0.000 0.832 353 E CB -0.288 29.319 29.700 -0.154 0.000 0.756 353 E HN 0.277 nan 8.360 nan 0.000 0.491 354 K N 0.491 120.743 120.400 -0.247 0.000 2.577 354 K HA 0.161 4.480 4.320 -0.001 0.000 0.210 354 K C 1.383 177.862 176.600 -0.203 0.000 1.048 354 K CA -0.116 56.064 56.287 -0.178 0.000 1.188 354 K CB 0.015 32.447 32.500 -0.113 0.000 0.910 354 K HN 0.228 nan 8.250 nan 0.000 0.483 355 I N 1.293 121.662 120.570 -0.335 0.000 2.145 355 I HA -0.413 3.756 4.170 -0.001 0.000 0.244 355 I C 1.545 177.625 176.117 -0.061 0.000 1.075 355 I CA 1.621 62.733 61.300 -0.314 0.000 1.332 355 I CB 0.107 37.720 38.000 -0.645 0.000 1.033 355 I HN 0.258 nan 8.210 nan 0.000 0.410 356 N N 0.723 119.394 118.700 -0.049 0.000 2.104 356 N HA -0.229 4.511 4.740 -0.001 0.000 0.190 356 N C 1.730 177.287 175.510 0.080 0.000 1.024 356 N CA 1.707 54.802 53.050 0.075 0.000 0.853 356 N CB -0.351 38.152 38.487 0.027 0.000 1.008 356 N HN 0.479 nan 8.380 nan 0.000 0.424 357 E N 0.093 120.294 120.200 0.001 0.000 2.110 357 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 357 E C 2.031 178.612 176.600 -0.032 0.000 0.988 357 E CA 1.133 57.523 56.400 -0.016 0.000 0.804 357 E CB -0.567 29.107 29.700 -0.042 0.000 0.745 357 E HN 0.422 nan 8.360 nan 0.000 0.458 358 G N -0.485 108.288 108.800 -0.045 0.000 2.408 358 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 358 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 358 G C 1.224 176.040 174.900 -0.141 0.000 1.150 358 G CA 0.334 45.360 45.100 -0.123 0.000 0.776 358 G HN 0.166 nan 8.290 nan 0.000 0.542 359 F N 1.443 121.348 119.950 -0.076 0.000 2.206 359 F HA 0.040 4.567 4.527 -0.001 0.000 0.298 359 F C 2.403 178.190 175.800 -0.022 0.000 1.090 359 F CA 1.226 59.220 58.000 -0.011 0.000 1.323 359 F CB 0.022 39.072 39.000 0.084 0.000 1.028 359 F HN 0.049 nan 8.300 nan 0.000 0.492 360 D N 0.279 120.755 120.400 0.128 0.000 2.123 360 D HA -0.165 4.475 4.640 -0.001 0.000 0.196 360 D C 2.425 178.710 176.300 -0.024 0.000 0.992 360 D CA 1.183 55.211 54.000 0.046 0.000 0.833 360 D CB -0.550 40.262 40.800 0.020 0.000 0.954 360 D HN 0.243 nan 8.370 nan 0.000 0.455 361 L N 0.062 121.230 121.223 -0.092 0.000 2.083 361 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 361 L C 2.400 179.182 176.870 -0.145 0.000 1.083 361 L CA 0.451 55.184 54.840 -0.179 0.000 0.752 361 L CB -0.301 41.539 42.059 -0.366 0.000 0.899 361 L HN 0.070 nan 8.230 nan 0.000 0.433 362 L N -0.061 121.081 121.223 -0.134 0.000 2.027 362 L HA -0.171 4.169 4.340 -0.001 0.000 0.206 362 L C 2.698 179.546 176.870 -0.036 0.000 1.074 362 L CA 1.673 56.450 54.840 -0.104 0.000 0.745 362 L CB -0.391 41.569 42.059 -0.164 0.000 0.898 362 L HN 0.058 nan 8.230 nan 0.000 0.433 363 R N -0.512 119.990 120.500 0.004 0.000 2.120 363 R HA -0.105 4.235 4.340 -0.001 0.000 0.234 363 R C 2.341 178.649 176.300 0.014 0.000 1.123 363 R CA 1.348 57.468 56.100 0.032 0.000 0.975 363 R CB -0.581 29.758 30.300 0.064 0.000 0.866 363 R HN 0.657 nan 8.270 nan 0.000 0.446 364 S N -0.909 114.788 115.700 -0.005 0.000 2.489 364 S HA 0.050 4.519 4.470 -0.001 0.000 0.228 364 S C 1.556 176.150 174.600 -0.011 0.000 0.995 364 S CA 0.673 58.868 58.200 -0.009 0.000 0.934 364 S CB 0.403 63.590 63.200 -0.021 0.000 0.771 364 S HN 0.519 nan 8.310 nan 0.000 0.522 365 G N 0.916 109.708 108.800 -0.014 0.000 2.176 365 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.232 365 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.232 365 G C 0.568 175.462 174.900 -0.011 0.000 0.986 365 G CA 0.458 45.553 45.100 -0.009 0.000 0.643 365 G HN 0.554 nan 8.290 nan 0.000 0.522 366 E N 0.650 120.835 120.200 -0.025 0.000 2.107 366 E HA 0.107 4.456 4.350 -0.001 0.000 0.191 366 E C 1.697 178.320 176.600 0.037 0.000 0.982 366 E CA 1.125 57.523 56.400 -0.003 0.000 0.809 366 E CB -0.002 29.678 29.700 -0.033 0.000 0.756 366 E HN 0.729 nan 8.360 nan 0.000 0.459 367 S N -0.751 114.926 115.700 -0.038 0.000 2.690 367 S HA 0.311 4.781 4.470 -0.001 0.000 0.291 367 S C 0.860 175.488 174.600 0.047 0.000 1.138 367 S CA -1.047 57.170 58.200 0.028 0.000 1.013 367 S CB 1.433 64.535 63.200 -0.163 0.000 1.053 367 S HN 0.062 nan 8.310 nan 0.000 0.539 368 I N 0.031 120.655 120.570 0.091 0.000 4.994 368 I HA 0.341 4.510 4.170 -0.001 0.000 0.231 368 I C 0.643 176.783 176.117 0.038 0.000 0.970 368 I CA 0.341 61.678 61.300 0.061 0.000 1.658 368 I CB -0.655 37.388 38.000 0.072 0.000 1.476 368 I HN 0.530 nan 8.210 nan 0.000 0.462 369 R N 1.369 121.900 120.500 0.053 0.000 2.338 369 R HA 0.423 4.763 4.340 -0.001 0.000 0.317 369 R C -0.870 175.455 176.300 0.042 0.000 0.968 369 R CA -0.290 55.825 56.100 0.025 0.000 0.849 369 R CB 1.217 31.533 30.300 0.027 0.000 1.128 369 R HN 0.219 nan 8.270 nan 0.000 0.448 370 T N 4.223 118.769 114.554 -0.013 0.000 2.767 370 T HA 0.416 4.766 4.350 -0.001 0.000 0.288 370 T C 0.465 175.148 174.700 -0.028 0.000 0.963 370 T CA -0.393 61.702 62.100 -0.008 0.000 1.019 370 T CB 0.696 69.512 68.868 -0.085 0.000 0.923 370 T HN 0.200 nan 8.240 nan 0.000 0.468 371 I N 4.570 125.138 120.570 -0.004 0.000 2.339 371 I HA 0.356 4.525 4.170 -0.001 0.000 0.290 371 I C 0.055 176.155 176.117 -0.027 0.000 0.994 371 I CA -0.718 60.579 61.300 -0.005 0.000 1.191 371 I CB 1.068 39.072 38.000 0.007 0.000 1.343 371 I HN 0.467 nan 8.210 nan 0.000 0.458 372 L N 5.563 126.759 121.223 -0.045 0.000 2.307 372 L HA 0.441 4.780 4.340 -0.001 0.000 0.282 372 L C 0.397 177.184 176.870 -0.138 0.000 1.051 372 L CA -0.272 54.499 54.840 -0.115 0.000 0.804 372 L CB 1.495 43.454 42.059 -0.166 0.000 1.197 372 L HN 0.532 nan 8.230 nan 0.000 0.431 373 T N 2.502 116.972 114.554 -0.140 0.000 2.797 373 T HA 0.499 4.849 4.350 -0.001 0.000 0.279 373 T C -0.131 174.481 174.700 -0.148 0.000 0.991 373 T CA -0.294 61.764 62.100 -0.072 0.000 0.979 373 T CB 0.656 69.520 68.868 -0.006 0.000 0.943 373 T HN 0.094 nan 8.240 nan 0.000 0.444 374 F N 0.000 119.941 119.950 -0.016 0.000 2.286 374 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 374 F CA 0.000 57.974 58.000 -0.044 0.000 1.383 374 F CB 0.000 38.891 39.000 -0.182 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574