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 1n8p_1_C DATA FIRST_RESID 1 DATA SEQUENCE TLQESDKFAT KAIHAGEHVD VHGSVIEPIS LSTTFKQSSP ANPIGTYEYS DATA SEQUENCE RSQNPNRENL ERAVAALENA QYGLAFSSGS ATTATILQSL PQGSHAVSIG DATA SEQUENCE DVYGGTHRYF TKVANAHGVE TSFTNDLLND LPQLIKENTK LVWIETPTNP DATA SEQUENCE TLKVTDIQKV ADLIKKHAAG QDVILVVDNT FLSPYISNPL NFGADIVVHS DATA SEQUENCE ATKYINGHSD VVLGVLATNN KPLYERLQFL QNAIGAIPSP FDAWLTHRGL DATA SEQUENCE KTLHLRVRQA ALSANKIAEF LAADKENVVA VNYPGLKTHP NYDVVLKQHR DATA SEQUENCE DALGGGMISF RIKGGAEAAS KFASSTRLFT LAESLGGIES LLEVPAVMTH DATA SEQUENCE GGIPKEAREA SGVFDDLVRI SVGIEDTDDL LEDIKQALKQ ATN 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.601 174.700 -0.165 0.000 1.109 1 T CA 0.000 61.948 62.100 -0.253 0.000 1.349 1 T CB 0.000 68.477 68.868 -0.651 0.000 0.612 2 L N 2.808 123.934 121.223 -0.161 0.000 2.666 2 L HA 0.459 4.799 4.340 -0.000 0.000 0.258 2 L C -0.378 176.443 176.870 -0.082 0.000 0.991 2 L CA -0.429 54.355 54.840 -0.093 0.000 0.916 2 L CB 1.261 43.279 42.059 -0.068 0.000 1.199 2 L HN 0.683 nan 8.230 nan 0.000 0.439 3 Q N 2.916 122.679 119.800 -0.061 0.000 2.479 3 Q HA 0.168 4.508 4.340 -0.000 0.000 0.267 3 Q C -0.531 175.447 176.000 -0.036 0.000 1.071 3 Q CA 0.864 56.644 55.803 -0.039 0.000 0.935 3 Q CB 0.419 29.146 28.738 -0.017 0.000 1.295 3 Q HN 0.549 nan 8.270 nan 0.000 0.476 4 E N 0.083 120.267 120.200 -0.028 0.000 3.844 4 E HA 0.127 4.477 4.350 -0.000 0.000 0.260 4 E C -1.207 175.383 176.600 -0.017 0.000 1.163 4 E CA -0.222 56.163 56.400 -0.025 0.000 1.261 4 E CB 0.697 30.381 29.700 -0.026 0.000 1.261 4 E HN 0.577 nan 8.360 nan 0.000 0.399 5 S N 0.992 116.683 115.700 -0.015 0.000 3.858 5 S HA -0.132 4.338 4.470 -0.000 0.000 0.356 5 S C 0.069 174.670 174.600 0.001 0.000 1.013 5 S CA 0.838 59.034 58.200 -0.007 0.000 1.083 5 S CB -0.977 62.218 63.200 -0.009 0.000 0.883 5 S HN 0.544 nan 8.310 nan 0.000 0.475 6 D N 0.871 121.273 120.400 0.003 0.000 2.469 6 D HA 0.306 4.946 4.640 -0.000 0.000 0.278 6 D C 0.824 177.140 176.300 0.026 0.000 1.231 6 D CA -0.430 53.577 54.000 0.012 0.000 1.075 6 D CB 0.437 41.244 40.800 0.012 0.000 1.121 6 D HN 0.014 nan 8.370 nan 0.000 0.571 7 K N 0.122 120.544 120.400 0.036 0.000 2.117 7 K HA 0.102 4.422 4.320 -0.000 0.000 0.240 7 K C 0.970 177.623 176.600 0.087 0.000 1.031 7 K CA -0.470 55.861 56.287 0.073 0.000 0.909 7 K CB 0.173 32.718 32.500 0.075 0.000 1.097 7 K HN 0.334 nan 8.250 nan 0.000 0.492 8 F N 1.567 121.531 119.950 0.024 0.000 2.095 8 F HA -0.271 4.256 4.527 -0.000 0.000 0.298 8 F C 1.940 177.714 175.800 -0.043 0.000 1.104 8 F CA 2.312 60.340 58.000 0.047 0.000 1.232 8 F CB -0.180 38.918 39.000 0.164 0.000 0.987 8 F HN 0.626 nan 8.300 nan 0.000 0.475 9 A N -0.371 122.485 122.820 0.060 0.000 1.883 9 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 9 A C 2.178 179.602 177.584 -0.267 0.000 1.186 9 A CA 2.447 54.257 52.037 -0.377 0.000 0.624 9 A CB -1.526 17.186 19.000 -0.480 0.000 0.822 9 A HN 0.454 nan 8.150 nan 0.000 0.444 10 T N -0.094 114.391 114.554 -0.115 0.000 2.699 10 T HA -0.170 4.180 4.350 -0.000 0.000 0.268 10 T C 1.922 176.605 174.700 -0.027 0.000 1.036 10 T CA 1.860 63.947 62.100 -0.022 0.000 1.147 10 T CB -0.215 68.679 68.868 0.043 0.000 0.862 10 T HN 0.543 nan 8.240 nan 0.000 0.446 11 K N 0.736 121.069 120.400 -0.112 0.000 2.097 11 K HA 0.082 4.402 4.320 -0.000 0.000 0.205 11 K C 2.696 179.176 176.600 -0.201 0.000 1.050 11 K CA 0.996 57.199 56.287 -0.140 0.000 0.938 11 K CB -0.252 32.129 32.500 -0.198 0.000 0.718 11 K HN 0.281 nan 8.250 nan 0.000 0.442 12 A N 1.718 124.340 122.820 -0.331 0.000 1.865 12 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 12 A C 1.972 179.469 177.584 -0.145 0.000 1.191 12 A CA 1.332 53.228 52.037 -0.235 0.000 0.623 12 A CB -0.497 18.423 19.000 -0.133 0.000 0.826 12 A HN 0.127 nan 8.150 nan 0.000 0.444 13 I N -0.592 119.852 120.570 -0.209 0.000 2.567 13 I HA -0.150 4.020 4.170 -0.000 0.000 0.257 13 I C 1.448 177.275 176.117 -0.484 0.000 1.184 13 I CA 1.456 62.530 61.300 -0.377 0.000 1.451 13 I CB -1.182 36.469 38.000 -0.581 0.000 1.089 13 I HN 0.482 nan 8.210 nan 0.000 0.441 14 H N -1.065 117.986 119.070 -0.032 0.000 3.771 14 H HA 0.380 4.936 4.556 -0.000 0.000 0.260 14 H C 0.857 176.192 175.328 0.013 0.000 1.158 14 H CA 0.043 56.088 56.048 -0.005 0.000 1.170 14 H CB 0.404 30.158 29.762 -0.013 0.000 1.539 14 H HN 0.122 nan 8.280 nan 0.000 0.634 15 A N 0.909 123.788 122.820 0.098 0.000 2.498 15 A HA 0.424 4.744 4.320 -0.000 0.000 0.239 15 A C 1.448 179.096 177.584 0.106 0.000 1.068 15 A CA 0.899 52.971 52.037 0.058 0.000 0.766 15 A CB -0.362 18.631 19.000 -0.013 0.000 1.003 15 A HN 0.577 nan 8.150 nan 0.000 0.497 16 G N 0.818 109.667 108.800 0.082 0.000 2.221 16 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.265 16 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.265 16 G C 0.184 175.218 174.900 0.222 0.000 1.041 16 G CA 0.548 45.715 45.100 0.111 0.000 0.807 16 G HN 1.120 nan 8.290 nan 0.000 0.502 17 E N 0.371 120.684 120.200 0.190 0.000 2.447 17 E HA 0.257 4.607 4.350 -0.000 0.000 0.259 17 E C 0.888 177.649 176.600 0.269 0.000 1.196 17 E CA 0.004 56.547 56.400 0.238 0.000 0.995 17 E CB 0.267 30.060 29.700 0.154 0.000 0.974 17 E HN 0.674 nan 8.360 nan 0.000 0.465 18 H N -1.179 117.952 119.070 0.102 0.000 2.812 18 H HA 0.469 5.025 4.556 -0.000 0.000 0.355 18 H C -1.084 174.297 175.328 0.088 0.000 1.207 18 H CA -1.074 55.037 56.048 0.105 0.000 1.217 18 H CB 0.641 30.472 29.762 0.115 0.000 1.874 18 H HN 0.154 nan 8.280 nan 0.000 0.581 19 V N 1.950 121.863 119.914 -0.002 0.000 2.328 19 V HA 0.202 4.322 4.120 -0.000 0.000 0.278 19 V C -0.483 175.609 176.094 -0.003 0.000 1.021 19 V CA -0.322 61.948 62.300 -0.049 0.000 0.838 19 V CB 0.515 32.365 31.823 0.046 0.000 0.999 19 V HN 0.779 nan 8.190 nan 0.000 0.447 20 D N 3.415 123.774 120.400 -0.068 0.000 2.863 20 D HA 0.394 5.033 4.640 -0.000 0.000 0.245 20 D C 0.504 176.870 176.300 0.110 0.000 1.211 20 D CA -0.428 53.616 54.000 0.073 0.000 0.888 20 D CB 2.613 43.470 40.800 0.095 0.000 1.483 20 D HN 0.110 nan 8.370 nan 0.000 0.533 21 V N 3.529 123.561 119.914 0.197 0.000 2.343 21 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 21 V C 1.631 177.771 176.094 0.077 0.000 1.051 21 V CA 1.827 64.185 62.300 0.097 0.000 1.036 21 V CB -0.752 31.083 31.823 0.020 0.000 0.654 21 V HN 0.657 nan 8.190 nan 0.000 0.451 22 H N 0.502 119.586 119.070 0.023 0.000 2.390 22 H HA 0.081 4.637 4.556 -0.000 0.000 0.298 22 H C 1.852 177.192 175.328 0.021 0.000 1.106 22 H CA 1.246 57.309 56.048 0.025 0.000 1.297 22 H CB -0.533 29.251 29.762 0.036 0.000 1.375 22 H HN 0.545 nan 8.280 nan 0.000 0.509 23 G N -0.182 108.712 108.800 0.158 0.000 2.141 23 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.164 23 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.164 23 G C 0.147 175.103 174.900 0.094 0.000 1.009 23 G CA 0.096 45.244 45.100 0.080 0.000 0.677 23 G HN 0.727 nan 8.290 nan 0.000 0.508 24 S N 0.010 115.794 115.700 0.139 0.000 2.589 24 S HA 0.308 4.778 4.470 -0.000 0.000 0.306 24 S C 1.704 176.450 174.600 0.243 0.000 1.221 24 S CA 0.150 58.459 58.200 0.182 0.000 1.159 24 S CB 1.540 64.878 63.200 0.229 0.000 0.990 24 S HN 0.912 nan 8.310 nan 0.000 0.514 25 V N 3.523 123.534 119.914 0.162 0.000 2.568 25 V HA -0.080 4.040 4.120 -0.000 0.000 0.253 25 V C 1.102 177.326 176.094 0.216 0.000 1.072 25 V CA 1.132 63.534 62.300 0.170 0.000 1.084 25 V CB -0.691 31.191 31.823 0.099 0.000 0.676 25 V HN 0.782 nan 8.190 nan 0.000 0.469 26 I N 0.252 120.910 120.570 0.147 0.000 2.412 26 I HA 0.308 4.478 4.170 -0.000 0.000 0.296 26 I C 0.411 176.461 176.117 -0.112 0.000 0.987 26 I CA -0.826 60.491 61.300 0.028 0.000 1.180 26 I CB 1.331 39.358 38.000 0.046 0.000 1.340 26 I HN 0.262 nan 8.210 nan 0.000 0.455 27 E N 7.630 127.571 120.200 -0.432 0.000 2.384 27 E HA 0.193 4.543 4.350 -0.000 0.000 0.266 27 E C -2.169 174.372 176.600 -0.098 0.000 1.012 27 E CA -1.232 54.797 56.400 -0.617 0.000 0.901 27 E CB 0.914 30.324 29.700 -0.484 0.000 0.967 27 E HN 0.302 nan 8.360 nan 0.000 0.435 28 P HA 0.223 nan 4.420 nan 0.000 0.279 28 P C -0.516 176.645 177.300 -0.231 0.000 1.276 28 P CA -0.279 62.735 63.100 -0.142 0.000 0.801 28 P CB 0.823 32.462 31.700 -0.102 0.000 1.127 29 I N 0.539 120.904 120.570 -0.342 0.000 2.306 29 I HA 0.157 4.327 4.170 -0.000 0.000 0.288 29 I C 0.158 176.160 176.117 -0.191 0.000 1.036 29 I CA -0.220 60.863 61.300 -0.361 0.000 1.221 29 I CB 0.694 38.403 38.000 -0.484 0.000 1.385 29 I HN 0.088 nan 8.210 nan 0.000 0.472 30 S N 7.043 122.668 115.700 -0.125 0.000 2.422 30 S HA 0.431 4.901 4.470 -0.000 0.000 0.298 30 S C 0.820 175.358 174.600 -0.104 0.000 1.118 30 S CA -0.524 57.615 58.200 -0.101 0.000 1.083 30 S CB 1.031 64.188 63.200 -0.072 0.000 0.971 30 S HN 0.526 nan 8.310 nan 0.000 0.478 31 L N 1.954 123.103 121.223 -0.123 0.000 2.766 31 L HA 0.158 4.498 4.340 -0.000 0.000 0.242 31 L C 0.972 177.730 176.870 -0.187 0.000 1.136 31 L CA -0.154 54.611 54.840 -0.126 0.000 0.933 31 L CB 0.080 42.074 42.059 -0.109 0.000 1.241 31 L HN 0.660 nan 8.230 nan 0.000 0.522 32 S N -0.836 114.725 115.700 -0.232 0.000 2.593 32 S HA -0.054 4.416 4.470 -0.000 0.000 0.300 32 S C 1.130 175.428 174.600 -0.505 0.000 1.267 32 S CA 0.007 57.991 58.200 -0.360 0.000 1.065 32 S CB 1.017 63.949 63.200 -0.447 0.000 0.807 32 S HN 0.132 nan 8.310 nan 0.000 0.499 33 T N 3.180 117.470 114.554 -0.440 0.000 2.698 33 T HA 0.047 4.397 4.350 -0.000 0.000 0.260 33 T C 1.011 175.336 174.700 -0.625 0.000 1.044 33 T CA 1.589 63.401 62.100 -0.481 0.000 1.149 33 T CB -0.411 68.306 68.868 -0.252 0.000 0.864 33 T HN 0.966 nan 8.240 nan 0.000 0.419 34 T N -0.018 114.231 114.554 -0.509 0.000 2.940 34 T HA 0.716 5.066 4.350 -0.000 0.000 0.288 34 T C -1.095 173.217 174.700 -0.646 0.000 1.045 34 T CA -0.900 60.977 62.100 -0.372 0.000 1.018 34 T CB 1.422 70.288 68.868 -0.004 0.000 1.151 34 T HN 0.062 nan 8.240 nan 0.000 0.529 35 F N -0.206 119.793 119.950 0.082 0.000 2.576 35 F HA 0.562 5.089 4.527 -0.000 0.000 0.313 35 F C 0.491 176.335 175.800 0.073 0.000 1.078 35 F CA -1.378 56.668 58.000 0.076 0.000 0.921 35 F CB 1.787 40.853 39.000 0.109 0.000 1.232 35 F HN 0.388 nan 8.300 nan 0.000 0.459 36 K N 1.509 122.049 120.400 0.232 0.000 2.230 36 K HA 0.343 4.663 4.320 -0.000 0.000 0.253 36 K C -0.690 175.998 176.600 0.147 0.000 1.008 36 K CA -0.403 55.973 56.287 0.148 0.000 0.910 36 K CB 0.530 33.094 32.500 0.107 0.000 0.994 36 K HN 0.655 nan 8.250 nan 0.000 0.495 37 Q N -0.252 119.609 119.800 0.101 0.000 2.421 37 Q HA 0.141 4.481 4.340 -0.000 0.000 0.280 37 Q C 0.604 176.637 176.000 0.055 0.000 1.085 37 Q CA -0.562 55.288 55.803 0.080 0.000 0.807 37 Q CB 2.084 30.868 28.738 0.077 0.000 1.405 37 Q HN 0.755 nan 8.270 nan 0.000 0.419 38 S N 0.400 116.125 115.700 0.043 0.000 2.348 38 S HA -0.083 4.387 4.470 -0.000 0.000 0.221 38 S C 0.982 175.598 174.600 0.027 0.000 1.033 38 S CA 0.947 59.166 58.200 0.031 0.000 1.010 38 S CB -0.009 63.204 63.200 0.022 0.000 0.891 38 S HN 0.481 nan 8.310 nan 0.000 0.442 39 S N 0.721 116.437 115.700 0.027 0.000 2.536 39 S HA 0.558 5.028 4.470 -0.000 0.000 0.287 39 S C -2.435 172.181 174.600 0.028 0.000 1.101 39 S CA -1.742 56.472 58.200 0.023 0.000 0.950 39 S CB 1.483 64.693 63.200 0.018 0.000 1.056 39 S HN -0.057 nan 8.310 nan 0.000 0.481 40 P HA -0.259 nan 4.420 nan 0.000 0.222 40 P C 1.439 178.757 177.300 0.029 0.000 1.159 40 P CA 2.645 65.763 63.100 0.029 0.000 0.920 40 P CB -0.017 31.696 31.700 0.022 0.000 0.793 41 A N -1.521 121.313 122.820 0.023 0.000 1.859 41 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 41 A C 1.029 178.628 177.584 0.025 0.000 1.198 41 A CA 1.703 53.753 52.037 0.022 0.000 0.629 41 A CB -0.742 18.268 19.000 0.016 0.000 0.830 41 A HN 0.243 nan 8.150 nan 0.000 0.446 42 N N -0.836 117.878 118.700 0.024 0.000 2.310 42 N HA 0.393 5.133 4.740 -0.000 0.000 0.292 42 N C -3.117 172.408 175.510 0.026 0.000 1.049 42 N CA -1.373 51.691 53.050 0.022 0.000 0.849 42 N CB 1.602 40.095 38.487 0.009 0.000 1.532 42 N HN -0.078 nan 8.380 nan 0.000 0.479 43 P HA -0.132 nan 4.420 nan 0.000 0.276 43 P C 0.620 177.940 177.300 0.032 0.000 1.248 43 P CA 0.457 63.585 63.100 0.046 0.000 0.834 43 P CB 0.536 32.251 31.700 0.024 0.000 0.888 44 I N -1.024 119.578 120.570 0.053 0.000 3.856 44 I HA 0.605 4.774 4.170 -0.000 0.000 0.333 44 I C 0.808 176.947 176.117 0.036 0.000 1.525 44 I CA 0.630 61.959 61.300 0.048 0.000 1.173 44 I CB -0.650 37.392 38.000 0.071 0.000 1.175 44 I HN 0.488 nan 8.210 nan 0.000 0.424 45 G N -1.613 107.184 108.800 -0.005 0.000 2.341 45 G HA2 0.307 4.267 3.960 -0.000 0.000 0.300 45 G HA3 0.307 4.267 3.960 -0.000 0.000 0.300 45 G C 0.237 175.035 174.900 -0.170 0.000 1.706 45 G CA 0.270 45.340 45.100 -0.051 0.000 0.916 45 G HN 0.178 nan 8.290 nan 0.000 0.716 46 T N 0.662 115.050 114.554 -0.277 0.000 2.950 46 T HA -0.196 4.153 4.350 -0.000 0.000 0.264 46 T C 0.539 174.879 174.700 -0.601 0.000 1.133 46 T CA 1.831 63.667 62.100 -0.440 0.000 1.127 46 T CB -0.545 67.995 68.868 -0.547 0.000 0.792 46 T HN 0.385 nan 8.240 nan 0.000 0.570 47 Y N 0.679 120.711 120.300 -0.446 0.000 2.328 47 Y HA 0.342 4.892 4.550 -0.000 0.000 0.337 47 Y C 1.302 176.746 175.900 -0.759 0.000 1.008 47 Y CA -1.069 56.531 58.100 -0.833 0.000 1.129 47 Y CB 1.066 38.516 38.460 -1.683 0.000 1.185 47 Y HN 0.196 nan 8.280 nan 0.000 0.476 48 E N 1.940 122.129 120.200 -0.017 0.000 2.228 48 E HA 0.046 4.396 4.350 -0.000 0.000 0.197 48 E C -0.784 176.257 176.600 0.735 0.000 0.909 48 E CA 0.180 56.785 56.400 0.341 0.000 0.911 48 E CB 0.608 30.433 29.700 0.209 0.000 0.887 48 E HN 0.507 nan 8.360 nan 0.000 0.481 49 Y N 0.885 121.466 120.300 0.469 0.000 2.433 49 Y HA 0.287 4.837 4.550 -0.000 0.000 0.337 49 Y C 0.943 177.058 175.900 0.359 0.000 1.026 49 Y CA -0.752 57.568 58.100 0.367 0.000 1.037 49 Y CB 2.102 40.663 38.460 0.168 0.000 1.245 49 Y HN 0.039 nan 8.280 nan 0.000 0.443 50 S N 4.211 119.728 115.700 -0.305 0.000 2.434 50 S HA -0.336 4.134 4.470 -0.000 0.000 0.240 50 S C 2.208 176.749 174.600 -0.099 0.000 1.052 50 S CA 2.616 60.682 58.200 -0.224 0.000 1.198 50 S CB -0.412 62.521 63.200 -0.446 0.000 1.124 50 S HN 0.898 nan 8.310 nan 0.000 0.426 51 R N 0.270 120.674 120.500 -0.161 0.000 2.119 51 R HA -0.125 4.215 4.340 -0.000 0.000 0.246 51 R C 2.535 178.904 176.300 0.115 0.000 1.146 51 R CA 2.165 58.294 56.100 0.048 0.000 0.962 51 R CB -0.994 29.413 30.300 0.178 0.000 0.863 51 R HN 0.496 nan 8.270 nan 0.000 0.442 52 S N -0.944 114.891 115.700 0.226 0.000 2.400 52 S HA -0.194 4.276 4.470 -0.000 0.000 0.232 52 S C 0.171 174.852 174.600 0.135 0.000 1.025 52 S CA 1.560 59.864 58.200 0.175 0.000 0.993 52 S CB -0.019 63.318 63.200 0.228 0.000 0.808 52 S HN 0.557 nan 8.310 nan 0.000 0.478 53 Q N 0.250 120.144 119.800 0.157 0.000 3.017 53 Q HA 0.205 4.545 4.340 -0.000 0.000 0.202 53 Q C -1.866 174.251 176.000 0.195 0.000 1.020 53 Q CA -0.473 55.432 55.803 0.169 0.000 1.058 53 Q CB 0.115 28.980 28.738 0.212 0.000 2.095 53 Q HN 0.451 nan 8.270 nan 0.000 0.536 54 N N 3.410 122.157 118.700 0.079 0.000 2.284 54 N HA 0.536 5.276 4.740 -0.000 0.000 0.289 54 N C -2.288 173.111 175.510 -0.186 0.000 1.179 54 N CA -1.432 51.547 53.050 -0.118 0.000 0.774 54 N CB 2.541 40.998 38.487 -0.050 0.000 1.548 54 N HN 0.465 nan 8.380 nan 0.000 0.473 55 P HA -0.178 nan 4.420 nan 0.000 0.216 55 P C 0.571 177.883 177.300 0.020 0.000 1.153 55 P CA 1.686 64.691 63.100 -0.158 0.000 0.858 55 P CB 0.206 31.784 31.700 -0.202 0.000 0.789 56 N N -0.528 118.180 118.700 0.013 0.000 2.106 56 N HA -0.114 4.626 4.740 -0.000 0.000 0.188 56 N C 2.179 177.719 175.510 0.049 0.000 1.029 56 N CA 0.802 53.902 53.050 0.083 0.000 0.848 56 N CB -0.456 38.093 38.487 0.103 0.000 1.007 56 N HN 0.082 nan 8.380 nan 0.000 0.423 57 R N 1.325 121.838 120.500 0.022 0.000 2.082 57 R HA -0.150 4.190 4.340 -0.000 0.000 0.228 57 R C 2.093 178.393 176.300 -0.000 0.000 1.140 57 R CA 1.585 57.685 56.100 0.000 0.000 0.920 57 R CB -0.255 30.040 30.300 -0.008 0.000 0.828 57 R HN 0.246 nan 8.270 nan 0.000 0.430 58 E N 0.096 120.323 120.200 0.044 0.000 2.113 58 E HA -0.308 4.041 4.350 -0.000 0.000 0.210 58 E C 1.626 178.247 176.600 0.035 0.000 1.040 58 E CA 2.004 58.449 56.400 0.076 0.000 0.847 58 E CB -0.138 29.663 29.700 0.168 0.000 0.755 58 E HN 0.389 nan 8.360 nan 0.000 0.459 59 N N 0.349 119.069 118.700 0.034 0.000 2.188 59 N HA -0.157 4.583 4.740 -0.000 0.000 0.184 59 N C 2.016 177.374 175.510 -0.252 0.000 1.018 59 N CA 1.070 54.114 53.050 -0.009 0.000 0.858 59 N CB -0.317 38.239 38.487 0.115 0.000 0.989 59 N HN 0.260 nan 8.380 nan 0.000 0.426 60 L N 1.718 122.752 121.223 -0.315 0.000 2.141 60 L HA -0.039 4.301 4.340 -0.000 0.000 0.209 60 L C 1.856 178.575 176.870 -0.251 0.000 1.094 60 L CA 1.574 56.122 54.840 -0.487 0.000 0.763 60 L CB -0.350 41.558 42.059 -0.253 0.000 0.908 60 L HN 0.053 nan 8.230 nan 0.000 0.437 61 E N -0.170 119.959 120.200 -0.118 0.000 2.028 61 E HA -0.213 4.137 4.350 -0.000 0.000 0.191 61 E C 2.254 178.831 176.600 -0.039 0.000 0.988 61 E CA 1.418 57.797 56.400 -0.035 0.000 0.799 61 E CB -0.178 29.535 29.700 0.021 0.000 0.755 61 E HN 0.518 nan 8.360 nan 0.000 0.447 62 R N 0.626 121.096 120.500 -0.051 0.000 2.105 62 R HA -0.128 4.212 4.340 -0.000 0.000 0.239 62 R C 2.368 178.628 176.300 -0.066 0.000 1.135 62 R CA 1.168 57.238 56.100 -0.051 0.000 0.967 62 R CB -0.350 29.932 30.300 -0.031 0.000 0.861 62 R HN 0.116 nan 8.270 nan 0.000 0.442 63 A N 0.703 123.457 122.820 -0.109 0.000 1.898 63 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 63 A C 2.354 179.892 177.584 -0.075 0.000 1.181 63 A CA 1.319 53.298 52.037 -0.097 0.000 0.620 63 A CB -0.448 18.454 19.000 -0.163 0.000 0.819 63 A HN 0.118 nan 8.150 nan 0.000 0.442 64 V N -0.115 119.759 119.914 -0.067 0.000 2.515 64 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 64 V C 2.978 179.087 176.094 0.024 0.000 1.058 64 V CA 1.671 63.962 62.300 -0.015 0.000 1.064 64 V CB -1.224 30.604 31.823 0.008 0.000 0.675 64 V HN 0.619 nan 8.190 nan 0.000 0.461 65 A N 0.404 123.232 122.820 0.014 0.000 1.845 65 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 65 A C 2.491 180.076 177.584 0.002 0.000 1.195 65 A CA 2.250 54.299 52.037 0.019 0.000 0.616 65 A CB -1.090 17.896 19.000 -0.024 0.000 0.832 65 A HN 0.548 nan 8.150 nan 0.000 0.443 66 A N -0.171 122.630 122.820 -0.032 0.000 1.869 66 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 66 A C 2.179 179.749 177.584 -0.023 0.000 1.203 66 A CA 1.856 53.869 52.037 -0.040 0.000 0.638 66 A CB -0.993 17.970 19.000 -0.061 0.000 0.831 66 A HN 0.519 nan 8.150 nan 0.000 0.450 67 L N -1.182 120.010 121.223 -0.051 0.000 2.189 67 L HA -0.189 4.151 4.340 -0.000 0.000 0.214 67 L C 2.284 179.249 176.870 0.159 0.000 1.097 67 L CA 1.620 56.438 54.840 -0.037 0.000 0.764 67 L CB -0.356 41.655 42.059 -0.081 0.000 0.900 67 L HN 0.405 nan 8.230 nan 0.000 0.436 68 E N 0.073 120.346 120.200 0.122 0.000 2.465 68 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 68 E C 0.382 177.049 176.600 0.112 0.000 1.053 68 E CA -0.178 56.316 56.400 0.157 0.000 0.869 68 E CB -0.216 29.585 29.700 0.168 0.000 0.977 68 E HN 0.321 nan 8.360 nan 0.000 0.483 69 N N -0.359 118.389 118.700 0.079 0.000 2.714 69 N HA -0.258 4.482 4.740 -0.000 0.000 0.253 69 N C -1.577 173.950 175.510 0.029 0.000 1.024 69 N CA 0.859 53.935 53.050 0.044 0.000 0.726 69 N CB -1.105 37.412 38.487 0.050 0.000 0.908 69 N HN 0.208 nan 8.380 nan 0.000 0.542 70 A N 0.013 122.846 122.820 0.022 0.000 2.454 70 A HA 0.617 4.937 4.320 -0.000 0.000 0.302 70 A C 0.715 178.270 177.584 -0.047 0.000 1.079 70 A CA -0.602 51.449 52.037 0.022 0.000 0.731 70 A CB 1.282 20.324 19.000 0.070 0.000 1.299 70 A HN 0.227 nan 8.150 nan 0.000 0.413 71 Q N -0.394 119.357 119.800 -0.083 0.000 2.245 71 Q HA 0.045 4.385 4.340 -0.000 0.000 0.201 71 Q C -0.743 174.859 176.000 -0.663 0.000 0.955 71 Q CA 1.493 57.074 55.803 -0.370 0.000 0.870 71 Q CB -0.074 28.397 28.738 -0.445 0.000 0.945 71 Q HN 0.705 nan 8.270 nan 0.000 0.461 72 Y N -1.555 118.654 120.300 -0.151 0.000 2.576 72 Y HA 0.670 5.220 4.550 -0.000 0.000 0.346 72 Y C 0.423 176.303 175.900 -0.033 0.000 1.018 72 Y CA -1.081 56.875 58.100 -0.241 0.000 1.050 72 Y CB 2.187 40.316 38.460 -0.553 0.000 1.280 72 Y HN -0.131 nan 8.280 nan 0.000 0.474 73 G N 1.284 110.209 108.800 0.209 0.000 2.718 73 G HA2 0.710 4.670 3.960 -0.000 0.000 0.295 73 G HA3 0.710 4.670 3.960 -0.000 0.000 0.295 73 G C -2.306 172.766 174.900 0.286 0.000 1.421 73 G CA -0.876 44.363 45.100 0.231 0.000 0.902 73 G HN 0.516 nan 8.290 nan 0.000 0.501 74 L N 0.852 122.215 121.223 0.234 0.000 2.470 74 L HA 0.703 5.043 4.340 -0.000 0.000 0.268 74 L C 0.206 177.068 176.870 -0.014 0.000 0.964 74 L CA -0.980 53.910 54.840 0.084 0.000 0.839 74 L CB 2.203 44.335 42.059 0.121 0.000 1.276 74 L HN 0.764 nan 8.230 nan 0.000 0.403 75 A N 2.787 125.493 122.820 -0.190 0.000 2.303 75 A HA 0.925 5.245 4.320 -0.000 0.000 0.317 75 A C -1.144 176.202 177.584 -0.396 0.000 1.149 75 A CA -0.120 51.848 52.037 -0.114 0.000 0.822 75 A CB 0.684 19.653 19.000 -0.052 0.000 1.131 75 A HN 0.517 nan 8.150 nan 0.000 0.493 76 F N -0.203 119.795 119.950 0.079 0.000 2.691 76 F HA 0.383 4.910 4.527 -0.000 0.000 0.334 76 F C 1.681 177.522 175.800 0.069 0.000 1.107 76 F CA -0.231 57.812 58.000 0.072 0.000 0.991 76 F CB 1.411 40.456 39.000 0.075 0.000 1.400 76 F HN 0.505 nan 8.300 nan 0.000 0.503 77 S N -0.264 115.613 115.700 0.295 0.000 2.387 77 S HA -0.087 4.383 4.470 -0.000 0.000 0.230 77 S C 0.388 175.085 174.600 0.163 0.000 1.035 77 S CA 1.535 59.845 58.200 0.182 0.000 1.014 77 S CB -0.420 62.874 63.200 0.157 0.000 0.836 77 S HN 0.641 nan 8.310 nan 0.000 0.466 78 S N -1.922 113.888 115.700 0.184 0.000 2.800 78 S HA 0.618 5.088 4.470 -0.000 0.000 0.293 78 S C 0.898 175.588 174.600 0.150 0.000 1.209 78 S CA -0.379 57.907 58.200 0.144 0.000 0.884 78 S CB 0.896 64.160 63.200 0.107 0.000 1.244 78 S HN 0.157 nan 8.310 nan 0.000 0.540 79 G N 0.757 109.628 108.800 0.118 0.000 2.408 79 G HA2 0.048 4.007 3.960 -0.000 0.000 0.215 79 G HA3 0.048 4.007 3.960 -0.000 0.000 0.215 79 G C 1.202 176.150 174.900 0.080 0.000 1.156 79 G CA 0.933 46.102 45.100 0.115 0.000 0.793 79 G HN 0.635 nan 8.290 nan 0.000 0.535 80 S N 1.219 116.956 115.700 0.062 0.000 2.368 80 S HA -0.029 4.441 4.470 -0.000 0.000 0.225 80 S C 2.722 177.324 174.600 0.003 0.000 1.030 80 S CA 1.164 59.388 58.200 0.039 0.000 0.999 80 S CB -0.312 62.919 63.200 0.052 0.000 0.844 80 S HN 0.535 nan 8.310 nan 0.000 0.459 81 A N 1.111 123.937 122.820 0.010 0.000 2.067 81 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 81 A C 2.214 179.637 177.584 -0.268 0.000 1.158 81 A CA 1.656 53.660 52.037 -0.055 0.000 0.661 81 A CB -0.926 18.102 19.000 0.047 0.000 0.801 81 A HN 0.486 nan 8.150 nan 0.000 0.452 82 T N -0.574 113.847 114.554 -0.222 0.000 2.812 82 T HA -0.088 4.261 4.350 -0.000 0.000 0.264 82 T C 2.003 176.597 174.700 -0.176 0.000 1.042 82 T CA 1.809 63.685 62.100 -0.373 0.000 1.140 82 T CB -0.464 68.401 68.868 -0.006 0.000 0.870 82 T HN 0.480 nan 8.240 nan 0.000 0.445 83 T N 2.079 116.625 114.554 -0.012 0.000 2.746 83 T HA 0.006 4.356 4.350 -0.000 0.000 0.267 83 T C 2.377 177.011 174.700 -0.109 0.000 1.039 83 T CA 1.149 63.265 62.100 0.027 0.000 1.142 83 T CB -0.475 68.359 68.868 -0.057 0.000 0.866 83 T HN 0.423 nan 8.240 nan 0.000 0.444 84 A N 0.898 123.641 122.820 -0.127 0.000 2.015 84 A HA -0.055 4.265 4.320 -0.000 0.000 0.219 84 A C 2.472 179.964 177.584 -0.154 0.000 1.163 84 A CA 1.647 53.606 52.037 -0.129 0.000 0.646 84 A CB -0.856 18.093 19.000 -0.086 0.000 0.806 84 A HN 0.454 nan 8.150 nan 0.000 0.448 85 T N 0.043 114.452 114.554 -0.242 0.000 2.942 85 T HA 0.033 4.383 4.350 -0.000 0.000 0.265 85 T C 1.755 176.380 174.700 -0.125 0.000 1.062 85 T CA 1.098 63.066 62.100 -0.219 0.000 1.139 85 T CB -0.291 68.314 68.868 -0.439 0.000 0.883 85 T HN 0.420 nan 8.240 nan 0.000 0.468 86 I N 0.952 121.453 120.570 -0.115 0.000 2.113 86 I HA -0.144 4.026 4.170 -0.000 0.000 0.238 86 I C 2.227 178.292 176.117 -0.086 0.000 1.070 86 I CA 1.345 62.621 61.300 -0.040 0.000 1.332 86 I CB -0.367 37.681 38.000 0.080 0.000 1.044 86 I HN 0.185 nan 8.210 nan 0.000 0.402 87 L N 0.535 121.661 121.223 -0.162 0.000 2.127 87 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 87 L C 2.535 179.323 176.870 -0.138 0.000 1.089 87 L CA 1.357 56.063 54.840 -0.223 0.000 0.757 87 L CB -0.643 41.221 42.059 -0.326 0.000 0.899 87 L HN 0.481 nan 8.230 nan 0.000 0.434 88 Q N -0.422 119.321 119.800 -0.095 0.000 2.403 88 Q HA -0.039 4.300 4.340 -0.000 0.000 0.203 88 Q C 1.673 177.656 176.000 -0.030 0.000 0.932 88 Q CA 0.957 56.728 55.803 -0.053 0.000 0.945 88 Q CB 0.036 28.755 28.738 -0.032 0.000 1.045 88 Q HN 0.467 nan 8.270 nan 0.000 0.511 89 S N -0.060 115.618 115.700 -0.037 0.000 2.524 89 S HA 0.196 4.666 4.470 -0.000 0.000 0.216 89 S C 0.783 175.365 174.600 -0.030 0.000 0.987 89 S CA -0.540 57.649 58.200 -0.019 0.000 0.909 89 S CB -0.140 63.053 63.200 -0.010 0.000 0.781 89 S HN 0.301 nan 8.310 nan 0.000 0.521 90 L N 3.384 124.579 121.223 -0.047 0.000 2.426 90 L HA 0.342 4.682 4.340 -0.000 0.000 0.271 90 L C -1.876 174.972 176.870 -0.035 0.000 1.169 90 L CA -1.957 52.854 54.840 -0.048 0.000 0.836 90 L CB 0.005 42.020 42.059 -0.074 0.000 1.112 90 L HN 0.149 nan 8.230 nan 0.000 0.465 91 P HA -0.051 nan 4.420 nan 0.000 0.267 91 P C -0.731 176.559 177.300 -0.017 0.000 1.200 91 P CA -0.429 62.658 63.100 -0.021 0.000 0.772 91 P CB 0.628 32.318 31.700 -0.017 0.000 0.855 92 Q N 2.118 121.910 119.800 -0.013 0.000 2.310 92 Q HA 0.221 4.561 4.340 -0.000 0.000 0.315 92 Q C 0.912 176.911 176.000 -0.002 0.000 1.081 92 Q CA 1.672 57.471 55.803 -0.007 0.000 0.981 92 Q CB -0.827 27.909 28.738 -0.004 0.000 1.184 92 Q HN 0.850 nan 8.270 nan 0.000 0.389 93 G N 3.231 112.034 108.800 0.004 0.000 2.381 93 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.281 93 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.281 93 G C -0.446 174.463 174.900 0.016 0.000 0.984 93 G CA 0.371 45.478 45.100 0.012 0.000 1.339 93 G HN 0.597 nan 8.290 nan 0.000 0.485 94 S N 0.292 116.004 115.700 0.019 0.000 2.806 94 S HA 0.828 5.298 4.470 -0.000 0.000 0.315 94 S C -0.316 174.337 174.600 0.087 0.000 1.127 94 S CA -0.785 57.436 58.200 0.034 0.000 0.918 94 S CB 1.991 65.190 63.200 -0.002 0.000 1.240 94 S HN 0.703 nan 8.310 nan 0.000 0.552 95 H N -0.410 118.642 119.070 -0.030 0.000 2.768 95 H HA 0.715 5.271 4.556 -0.000 0.000 0.371 95 H C -1.428 173.878 175.328 -0.036 0.000 1.151 95 H CA -0.631 55.403 56.048 -0.024 0.000 1.165 95 H CB 1.747 31.506 29.762 -0.005 0.000 1.722 95 H HN 0.759 nan 8.280 nan 0.000 0.543 96 A N 3.706 126.188 122.820 -0.563 0.000 2.498 96 A HA 0.591 4.911 4.320 -0.000 0.000 0.298 96 A C -1.389 175.924 177.584 -0.451 0.000 1.075 96 A CA -0.568 51.238 52.037 -0.384 0.000 0.714 96 A CB 1.756 20.570 19.000 -0.310 0.000 1.299 96 A HN 0.351 nan 8.150 nan 0.000 0.407 97 V N 1.424 121.224 119.914 -0.189 0.000 2.628 97 V HA 0.832 4.952 4.120 -0.000 0.000 0.306 97 V C 0.131 176.246 176.094 0.034 0.000 1.045 97 V CA -0.066 62.173 62.300 -0.103 0.000 0.905 97 V CB 1.603 33.408 31.823 -0.030 0.000 0.997 97 V HN 1.360 nan 8.190 nan 0.000 0.436 98 S N 3.637 119.339 115.700 0.004 0.000 2.556 98 S HA 0.695 5.165 4.470 -0.000 0.000 0.271 98 S C -0.758 173.892 174.600 0.083 0.000 1.135 98 S CA -0.836 57.423 58.200 0.097 0.000 0.858 98 S CB 1.339 64.568 63.200 0.048 0.000 1.114 98 S HN 0.504 nan 8.310 nan 0.000 0.468 99 I N 2.273 122.920 120.570 0.129 0.000 2.948 99 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 99 I C 1.898 178.103 176.117 0.147 0.000 1.226 99 I CA 0.481 61.847 61.300 0.110 0.000 1.413 99 I CB 0.318 38.373 38.000 0.092 0.000 1.352 99 I HN 1.035 nan 8.210 nan 0.000 0.597 100 G N 3.284 112.161 108.800 0.128 0.000 2.464 100 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.214 100 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.214 100 G C 0.574 175.530 174.900 0.094 0.000 1.218 100 G CA 0.146 45.329 45.100 0.139 0.000 0.794 100 G HN 0.712 nan 8.290 nan 0.000 0.542 101 D N 1.299 121.730 120.400 0.051 0.000 2.709 101 D HA 0.157 4.797 4.640 -0.000 0.000 0.231 101 D C 0.026 176.385 176.300 0.099 0.000 1.107 101 D CA 0.442 54.468 54.000 0.044 0.000 1.329 101 D CB 0.183 41.002 40.800 0.032 0.000 1.138 101 D HN -0.062 nan 8.370 nan 0.000 0.475 102 V N 1.222 121.211 119.914 0.126 0.000 2.960 102 V HA 0.211 4.331 4.120 -0.000 0.000 0.315 102 V C 0.018 176.229 176.094 0.195 0.000 1.087 102 V CA -1.084 61.314 62.300 0.163 0.000 0.982 102 V CB 1.908 33.816 31.823 0.142 0.000 1.039 102 V HN 0.153 nan 8.190 nan 0.000 0.437 103 Y N 1.205 121.531 120.300 0.042 0.000 2.511 103 Y HA 0.268 4.818 4.550 -0.000 0.000 0.347 103 Y C 1.598 177.500 175.900 0.003 0.000 1.257 103 Y CA 1.315 59.428 58.100 0.023 0.000 1.469 103 Y CB 0.867 39.342 38.460 0.025 0.000 1.353 103 Y HN 0.757 nan 8.280 nan 0.000 0.617 104 G N 1.433 110.262 108.800 0.048 0.000 2.586 104 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.215 104 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.215 104 G C 1.601 176.577 174.900 0.127 0.000 1.128 104 G CA 0.706 45.834 45.100 0.047 0.000 0.774 104 G HN 0.966 nan 8.290 nan 0.000 0.543 105 G N 1.310 110.205 108.800 0.159 0.000 2.553 105 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.218 105 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.218 105 G C 2.041 176.914 174.900 -0.047 0.000 1.195 105 G CA 2.583 47.735 45.100 0.088 0.000 0.779 105 G HN 0.568 nan 8.290 nan 0.000 0.577 106 T N -1.200 113.182 114.554 -0.287 0.000 2.607 106 T HA -0.299 4.051 4.350 -0.000 0.000 0.267 106 T C 2.019 176.462 174.700 -0.427 0.000 1.049 106 T CA 1.960 63.463 62.100 -0.995 0.000 1.162 106 T CB -0.816 66.975 68.868 -1.795 0.000 0.863 106 T HN 0.459 nan 8.240 nan 0.000 0.424 107 H N 2.235 121.228 119.070 -0.129 0.000 2.268 107 H HA -0.156 4.400 4.556 -0.000 0.000 0.288 107 H C 2.473 177.833 175.328 0.053 0.000 1.088 107 H CA 2.599 58.699 56.048 0.087 0.000 1.182 107 H CB -0.287 29.465 29.762 -0.018 0.000 1.348 107 H HN 0.408 nan 8.280 nan 0.000 0.499 108 R N -1.491 119.057 120.500 0.079 0.000 2.177 108 R HA -0.241 4.099 4.340 -0.000 0.000 0.221 108 R C 2.870 179.188 176.300 0.031 0.000 1.110 108 R CA 2.175 58.294 56.100 0.032 0.000 0.875 108 R CB -1.549 28.798 30.300 0.078 0.000 0.810 108 R HN 0.499 nan 8.270 nan 0.000 0.437 109 Y N 1.010 121.350 120.300 0.066 0.000 1.967 109 Y HA -0.333 4.216 4.550 -0.000 0.000 0.260 109 Y C 2.436 178.406 175.900 0.117 0.000 1.181 109 Y CA 2.301 60.448 58.100 0.078 0.000 1.097 109 Y CB -1.671 36.839 38.460 0.083 0.000 0.934 109 Y HN 0.089 nan 8.280 nan 0.000 0.492 110 F N 0.360 120.213 119.950 -0.162 0.000 2.106 110 F HA -0.310 4.217 4.527 -0.000 0.000 0.299 110 F C 2.604 178.332 175.800 -0.120 0.000 1.082 110 F CA 2.416 60.313 58.000 -0.172 0.000 1.244 110 F CB -1.309 37.562 39.000 -0.213 0.000 0.997 110 F HN 0.323 nan 8.300 nan 0.000 0.486 111 T N -0.855 113.752 114.554 0.088 0.000 2.770 111 T HA -0.078 4.272 4.350 -0.000 0.000 0.258 111 T C 2.345 177.030 174.700 -0.024 0.000 1.039 111 T CA 1.965 64.059 62.100 -0.010 0.000 1.143 111 T CB -0.564 68.239 68.868 -0.107 0.000 0.866 111 T HN 0.308 nan 8.240 nan 0.000 0.428 112 K N 1.366 121.756 120.400 -0.018 0.000 1.977 112 K HA -0.085 4.235 4.320 -0.000 0.000 0.218 112 K C 2.382 178.973 176.600 -0.015 0.000 1.051 112 K CA 1.964 58.241 56.287 -0.016 0.000 0.953 112 K CB -1.517 30.980 32.500 -0.005 0.000 0.727 112 K HN 0.253 nan 8.250 nan 0.000 0.445 113 V N 0.981 120.883 119.914 -0.020 0.000 2.982 113 V HA -0.046 4.073 4.120 -0.000 0.000 0.265 113 V C 2.099 178.178 176.094 -0.026 0.000 1.122 113 V CA 1.279 63.561 62.300 -0.029 0.000 1.143 113 V CB -0.946 30.844 31.823 -0.054 0.000 0.726 113 V HN 0.649 nan 8.190 nan 0.000 0.507 114 A N 0.432 123.241 122.820 -0.019 0.000 2.929 114 A HA 0.193 4.513 4.320 -0.000 0.000 0.279 114 A C 0.561 178.148 177.584 0.005 0.000 1.418 114 A CA -0.393 51.644 52.037 -0.001 0.000 1.035 114 A CB -1.049 17.957 19.000 0.011 0.000 1.047 114 A HN 0.613 nan 8.150 nan 0.000 0.609 115 N N 1.062 119.763 118.700 0.001 0.000 1.916 115 N HA -0.050 4.690 4.740 -0.000 0.000 0.307 115 N C 1.343 176.862 175.510 0.015 0.000 1.322 115 N CA 0.770 53.822 53.050 0.003 0.000 0.808 115 N CB 0.237 38.729 38.487 0.008 0.000 1.056 115 N HN 0.865 nan 8.380 nan 0.000 0.499 116 A N 2.774 125.591 122.820 -0.005 0.000 1.467 116 A HA -0.294 4.026 4.320 -0.000 0.000 0.224 116 A C 1.086 178.661 177.584 -0.016 0.000 0.419 116 A CA 1.688 53.724 52.037 -0.001 0.000 1.100 116 A CB -1.075 17.949 19.000 0.041 0.000 1.463 116 A HN 0.851 nan 8.150 nan 0.000 0.719 117 H N -1.705 117.370 119.070 0.008 0.000 3.676 117 H HA 0.261 4.817 4.556 -0.000 0.000 0.268 117 H C 1.616 176.952 175.328 0.013 0.000 1.127 117 H CA 1.108 57.164 56.048 0.014 0.000 1.162 117 H CB -0.514 29.257 29.762 0.016 0.000 1.967 117 H HN 0.860 nan 8.280 nan 0.000 0.850 118 G N 1.107 109.979 108.800 0.121 0.000 2.839 118 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.221 118 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.221 118 G C 0.531 175.464 174.900 0.055 0.000 1.271 118 G CA 1.175 46.316 45.100 0.067 0.000 0.789 118 G HN 0.126 nan 8.290 nan 0.000 0.659 119 V N 2.094 122.026 119.914 0.030 0.000 2.353 119 V HA 0.214 4.334 4.120 -0.000 0.000 0.264 119 V C 0.382 176.504 176.094 0.047 0.000 1.049 119 V CA -0.487 61.813 62.300 0.001 0.000 0.896 119 V CB 0.883 32.652 31.823 -0.089 0.000 1.025 119 V HN 0.449 nan 8.190 nan 0.000 0.475 120 E N 2.762 123.024 120.200 0.104 0.000 2.461 120 E HA 0.188 4.538 4.350 -0.000 0.000 0.263 120 E C -0.278 176.381 176.600 0.098 0.000 1.143 120 E CA 0.411 56.928 56.400 0.195 0.000 0.994 120 E CB 0.442 30.356 29.700 0.357 0.000 0.973 120 E HN 0.687 nan 8.360 nan 0.000 0.457 121 T N 0.731 115.366 114.554 0.134 0.000 3.395 121 T HA 0.199 4.549 4.350 -0.000 0.000 0.330 121 T C -1.252 173.459 174.700 0.018 0.000 1.076 121 T CA -0.882 61.187 62.100 -0.053 0.000 1.070 121 T CB 1.123 69.973 68.868 -0.031 0.000 1.119 121 T HN 0.414 nan 8.240 nan 0.000 0.462 122 S N 2.497 118.149 115.700 -0.080 0.000 2.622 122 S HA 0.659 5.128 4.470 -0.000 0.000 0.283 122 S C -0.345 174.262 174.600 0.011 0.000 1.197 122 S CA -0.845 57.426 58.200 0.119 0.000 1.146 122 S CB -0.295 63.090 63.200 0.309 0.000 1.007 122 S HN 0.421 nan 8.310 nan 0.000 0.478 123 F N 2.095 122.079 119.950 0.057 0.000 2.518 123 F HA 0.446 4.973 4.527 -0.000 0.000 0.359 123 F C 1.255 177.076 175.800 0.033 0.000 1.118 123 F CA 0.320 58.337 58.000 0.027 0.000 1.287 123 F CB 0.737 39.739 39.000 0.003 0.000 1.132 123 F HN 0.452 nan 8.300 nan 0.000 0.587 124 T N 3.201 117.866 114.554 0.184 0.000 3.172 124 T HA 0.151 4.501 4.350 -0.000 0.000 0.320 124 T C -0.739 174.013 174.700 0.086 0.000 1.085 124 T CA -0.997 61.172 62.100 0.115 0.000 1.052 124 T CB 1.397 70.312 68.868 0.079 0.000 1.107 124 T HN 0.534 nan 8.240 nan 0.000 0.458 125 N N 1.842 120.578 118.700 0.061 0.000 2.434 125 N HA 0.220 4.960 4.740 -0.000 0.000 0.266 125 N C -0.363 175.161 175.510 0.023 0.000 1.223 125 N CA 0.107 53.178 53.050 0.035 0.000 0.972 125 N CB 0.955 39.449 38.487 0.012 0.000 1.207 125 N HN 0.872 nan 8.380 nan 0.000 0.525 126 D N 0.759 121.166 120.400 0.011 0.000 3.400 126 D HA -0.192 4.448 4.640 -0.000 0.000 0.226 126 D C 0.840 177.143 176.300 0.006 0.000 1.152 126 D CA 0.207 54.209 54.000 0.003 0.000 1.008 126 D CB -0.598 40.200 40.800 -0.002 0.000 0.866 126 D HN 0.477 nan 8.370 nan 0.000 0.402 127 L N 3.566 124.793 121.223 0.007 0.000 2.017 127 L HA 0.014 4.354 4.340 -0.000 0.000 0.208 127 L C 2.056 178.918 176.870 -0.014 0.000 1.073 127 L CA 1.566 56.408 54.840 0.003 0.000 0.745 127 L CB -0.263 41.800 42.059 0.006 0.000 0.894 127 L HN 0.697 nan 8.230 nan 0.000 0.432 128 L N -0.380 120.832 121.223 -0.018 0.000 2.450 128 L HA -0.157 4.183 4.340 -0.000 0.000 0.224 128 L C 1.775 178.622 176.870 -0.038 0.000 1.149 128 L CA 0.760 55.582 54.840 -0.029 0.000 0.816 128 L CB -0.547 41.501 42.059 -0.019 0.000 0.932 128 L HN 0.464 nan 8.230 nan 0.000 0.449 129 N N -0.917 117.767 118.700 -0.026 0.000 2.414 129 N HA -0.029 4.711 4.740 -0.000 0.000 0.177 129 N C 0.496 175.991 175.510 -0.025 0.000 1.062 129 N CA 0.561 53.597 53.050 -0.023 0.000 0.890 129 N CB 0.474 38.956 38.487 -0.009 0.000 1.070 129 N HN 0.326 nan 8.380 nan 0.000 0.454 130 D N 0.492 120.881 120.400 -0.019 0.000 2.407 130 D HA 0.039 4.679 4.640 -0.000 0.000 0.208 130 D C 1.837 178.126 176.300 -0.019 0.000 1.083 130 D CA -0.218 53.777 54.000 -0.007 0.000 0.844 130 D CB 0.344 41.154 40.800 0.016 0.000 0.967 130 D HN 0.024 nan 8.370 nan 0.000 0.506 131 L N 2.332 123.526 121.223 -0.048 0.000 2.079 131 L HA -0.052 4.288 4.340 -0.000 0.000 0.210 131 L C -0.784 176.021 176.870 -0.109 0.000 1.081 131 L CA 2.076 56.880 54.840 -0.061 0.000 0.752 131 L CB -1.175 40.837 42.059 -0.077 0.000 0.896 131 L HN -0.031 nan 8.230 nan 0.000 0.433 132 P HA -0.217 nan 4.420 nan 0.000 0.215 132 P C 1.300 178.611 177.300 0.017 0.000 1.157 132 P CA 1.544 64.474 63.100 -0.284 0.000 0.859 132 P CB -0.098 31.310 31.700 -0.486 0.000 0.786 133 Q N -0.581 119.228 119.800 0.014 0.000 2.226 133 Q HA -0.041 4.299 4.340 -0.000 0.000 0.204 133 Q C 2.280 178.307 176.000 0.044 0.000 0.975 133 Q CA 1.063 56.891 55.803 0.042 0.000 0.866 133 Q CB -0.366 28.390 28.738 0.031 0.000 0.915 133 Q HN 0.341 nan 8.270 nan 0.000 0.440 134 L N -0.739 120.512 121.223 0.046 0.000 2.470 134 L HA 0.073 4.412 4.340 -0.000 0.000 0.219 134 L C 1.968 178.906 176.870 0.112 0.000 1.071 134 L CA -0.084 54.806 54.840 0.083 0.000 0.850 134 L CB -0.061 42.060 42.059 0.103 0.000 1.040 134 L HN 0.135 nan 8.230 nan 0.000 0.475 135 I N 0.522 121.140 120.570 0.081 0.000 2.561 135 I HA -0.298 3.872 4.170 -0.000 0.000 0.263 135 I C 1.246 177.434 176.117 0.119 0.000 1.171 135 I CA 1.331 62.688 61.300 0.096 0.000 1.430 135 I CB -0.110 37.940 38.000 0.084 0.000 1.105 135 I HN 0.185 nan 8.210 nan 0.000 0.453 136 K N -0.002 120.452 120.400 0.090 0.000 2.378 136 K HA 0.329 4.649 4.320 -0.000 0.000 0.244 136 K C 0.115 176.681 176.600 -0.058 0.000 1.039 136 K CA -0.452 55.865 56.287 0.051 0.000 0.863 136 K CB 1.329 33.846 32.500 0.029 0.000 1.326 136 K HN 0.074 nan 8.250 nan 0.000 0.460 137 E N 1.030 121.148 120.200 -0.137 0.000 4.498 137 E HA -0.102 4.248 4.350 -0.000 0.000 0.387 137 E C -0.678 175.745 176.600 -0.295 0.000 0.610 137 E CA 0.627 56.841 56.400 -0.311 0.000 1.563 137 E CB -1.142 28.186 29.700 -0.621 0.000 1.890 137 E HN 0.690 nan 8.360 nan 0.000 0.306 138 N N -0.147 118.507 118.700 -0.078 0.000 2.974 138 N HA -0.126 4.614 4.740 -0.000 0.000 0.191 138 N C -0.370 175.229 175.510 0.148 0.000 0.960 138 N CA 1.362 54.430 53.050 0.030 0.000 1.054 138 N CB -1.511 36.989 38.487 0.022 0.000 1.002 138 N HN 0.574 nan 8.380 nan 0.000 0.549 139 T N -0.546 114.160 114.554 0.254 0.000 2.946 139 T HA 0.205 4.555 4.350 -0.000 0.000 0.312 139 T C 0.926 175.678 174.700 0.087 0.000 1.066 139 T CA 0.633 62.870 62.100 0.229 0.000 1.138 139 T CB 0.696 69.721 68.868 0.262 0.000 1.014 139 T HN 0.154 nan 8.240 nan 0.000 0.544 140 K N 1.900 122.318 120.400 0.031 0.000 2.608 140 K HA 0.247 4.567 4.320 -0.000 0.000 0.214 140 K C -0.546 176.048 176.600 -0.010 0.000 1.469 140 K CA -0.320 55.972 56.287 0.008 0.000 1.012 140 K CB 0.559 33.057 32.500 -0.003 0.000 1.211 140 K HN 0.585 nan 8.250 nan 0.000 0.627 141 L N 0.911 122.117 121.223 -0.028 0.000 2.408 141 L HA 0.520 4.860 4.340 -0.000 0.000 0.268 141 L C -1.545 175.334 176.870 0.015 0.000 0.986 141 L CA -0.795 54.037 54.840 -0.014 0.000 0.820 141 L CB 2.317 44.337 42.059 -0.065 0.000 1.303 141 L HN -0.208 nan 8.230 nan 0.000 0.411 142 V N 4.082 124.031 119.914 0.058 0.000 2.409 142 V HA 0.328 4.448 4.120 -0.000 0.000 0.290 142 V C -1.203 174.968 176.094 0.129 0.000 1.017 142 V CA -0.483 61.861 62.300 0.074 0.000 0.841 142 V CB 1.740 33.581 31.823 0.029 0.000 1.003 142 V HN 0.767 nan 8.190 nan 0.000 0.426 143 W N 7.330 128.635 121.300 0.008 0.000 2.294 143 W HA 0.653 5.313 4.660 -0.000 0.000 0.314 143 W C -1.267 175.263 176.519 0.019 0.000 1.044 143 W CA -0.675 56.697 57.345 0.044 0.000 1.284 143 W CB 1.413 30.980 29.460 0.178 0.000 1.231 143 W HN 0.440 nan 8.180 nan 0.000 0.419 144 I N 4.249 124.720 120.570 -0.165 0.000 2.404 144 I HA 0.175 4.344 4.170 -0.000 0.000 0.293 144 I C 0.165 176.169 176.117 -0.190 0.000 0.992 144 I CA -0.538 60.703 61.300 -0.097 0.000 1.149 144 I CB 2.201 40.135 38.000 -0.110 0.000 1.315 144 I HN 0.311 nan 8.210 nan 0.000 0.446 145 E N 5.143 125.321 120.200 -0.037 0.000 2.561 145 E HA 0.150 4.500 4.350 -0.000 0.000 0.225 145 E C 0.939 177.493 176.600 -0.077 0.000 1.035 145 E CA -0.191 56.176 56.400 -0.056 0.000 0.904 145 E CB 0.638 30.367 29.700 0.049 0.000 1.291 145 E HN 0.850 nan 8.360 nan 0.000 0.444 146 T N 1.061 115.551 114.554 -0.108 0.000 2.321 146 T HA -0.184 4.166 4.350 -0.000 0.000 0.224 146 T C -1.642 173.041 174.700 -0.028 0.000 1.498 146 T CA 0.797 62.852 62.100 -0.075 0.000 1.144 146 T CB -1.783 67.023 68.868 -0.103 0.000 0.853 146 T HN 0.314 nan 8.240 nan 0.000 0.411 147 P HA 0.343 nan 4.420 nan 0.000 0.292 147 P C 0.149 177.455 177.300 0.011 0.000 1.326 147 P CA -0.354 62.775 63.100 0.048 0.000 0.787 147 P CB 0.926 32.700 31.700 0.123 0.000 0.903 148 T N 0.804 115.386 114.554 0.047 0.000 2.903 148 T HA 0.106 4.456 4.350 -0.000 0.000 0.314 148 T C 0.155 174.924 174.700 0.116 0.000 1.078 148 T CA -0.259 61.868 62.100 0.046 0.000 1.114 148 T CB 0.091 68.996 68.868 0.062 0.000 0.987 148 T HN 0.214 nan 8.240 nan 0.000 0.548 149 N N 2.741 121.517 118.700 0.127 0.000 2.417 149 N HA 0.439 5.179 4.740 -0.000 0.000 0.274 149 N C -1.677 173.986 175.510 0.255 0.000 0.987 149 N CA -2.296 50.924 53.050 0.283 0.000 0.912 149 N CB 1.920 40.617 38.487 0.350 0.000 1.177 149 N HN 0.433 nan 8.380 nan 0.000 0.490 150 P HA 0.110 nan 4.420 nan 0.000 0.259 150 P C 0.585 178.000 177.300 0.191 0.000 1.233 150 P CA 0.239 63.484 63.100 0.242 0.000 0.827 150 P CB 0.455 32.276 31.700 0.202 0.000 1.154 151 T N 1.820 116.447 114.554 0.121 0.000 2.685 151 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 151 T C 1.145 175.945 174.700 0.166 0.000 1.034 151 T CA 1.420 63.574 62.100 0.090 0.000 1.149 151 T CB -0.776 68.105 68.868 0.022 0.000 0.860 151 T HN 0.142 nan 8.240 nan 0.000 0.449 152 L N -0.311 121.025 121.223 0.188 0.000 3.783 152 L HA -0.125 4.215 4.340 -0.000 0.000 0.409 152 L C 0.323 177.342 176.870 0.248 0.000 1.223 152 L CA -0.199 54.771 54.840 0.217 0.000 0.888 152 L CB -1.436 40.761 42.059 0.230 0.000 2.018 152 L HN 0.270 nan 8.230 nan 0.000 0.780 153 K N 1.500 122.007 120.400 0.177 0.000 2.315 153 K HA 0.448 4.768 4.320 -0.000 0.000 0.291 153 K C 0.264 176.943 176.600 0.133 0.000 1.074 153 K CA -0.398 55.982 56.287 0.156 0.000 0.936 153 K CB 0.742 33.279 32.500 0.061 0.000 1.049 153 K HN 0.097 nan 8.250 nan 0.000 0.471 154 V N 3.842 123.867 119.914 0.185 0.000 2.811 154 V HA 0.101 4.221 4.120 -0.000 0.000 0.302 154 V C 0.319 176.431 176.094 0.030 0.000 1.063 154 V CA -0.072 62.279 62.300 0.084 0.000 1.088 154 V CB 1.469 33.320 31.823 0.047 0.000 0.982 154 V HN 0.823 nan 8.190 nan 0.000 0.485 155 T N 2.589 117.139 114.554 -0.007 0.000 2.887 155 T HA 0.238 4.588 4.350 -0.000 0.000 0.288 155 T C -0.533 174.134 174.700 -0.054 0.000 1.021 155 T CA -0.453 61.632 62.100 -0.025 0.000 1.000 155 T CB 1.513 70.367 68.868 -0.024 0.000 1.034 155 T HN 0.751 nan 8.240 nan 0.000 0.467 156 D N 2.413 122.787 120.400 -0.044 0.000 2.374 156 D HA 0.176 4.816 4.640 -0.000 0.000 0.240 156 D C 1.250 177.527 176.300 -0.037 0.000 1.229 156 D CA -0.164 53.806 54.000 -0.049 0.000 0.895 156 D CB 0.430 41.217 40.800 -0.022 0.000 1.046 156 D HN 0.471 nan 8.370 nan 0.000 0.498 157 I N 2.574 123.105 120.570 -0.066 0.000 2.335 157 I HA -0.318 3.852 4.170 -0.000 0.000 0.251 157 I C 2.258 178.404 176.117 0.048 0.000 1.129 157 I CA 0.881 62.167 61.300 -0.023 0.000 1.402 157 I CB -0.031 37.943 38.000 -0.043 0.000 1.069 157 I HN 0.378 nan 8.210 nan 0.000 0.424 158 Q N 1.486 121.340 119.800 0.089 0.000 2.049 158 Q HA -0.141 4.199 4.340 -0.000 0.000 0.198 158 Q C 2.084 178.117 176.000 0.055 0.000 0.971 158 Q CA 1.661 57.526 55.803 0.104 0.000 0.833 158 Q CB -0.069 28.753 28.738 0.141 0.000 0.896 158 Q HN 0.283 nan 8.270 nan 0.000 0.434 159 K N -0.799 119.624 120.400 0.038 0.000 2.152 159 K HA -0.107 4.213 4.320 -0.000 0.000 0.206 159 K C 1.926 178.537 176.600 0.017 0.000 1.048 159 K CA 1.368 57.670 56.287 0.025 0.000 0.933 159 K CB -0.031 32.477 32.500 0.013 0.000 0.721 159 K HN 0.089 nan 8.250 nan 0.000 0.447 160 V N 0.965 120.885 119.914 0.011 0.000 2.283 160 V HA -0.202 3.918 4.120 -0.000 0.000 0.243 160 V C 2.315 178.418 176.094 0.014 0.000 1.039 160 V CA 1.888 64.190 62.300 0.002 0.000 1.016 160 V CB -0.635 31.184 31.823 -0.007 0.000 0.650 160 V HN 0.330 nan 8.190 nan 0.000 0.449 161 A N 0.134 122.967 122.820 0.023 0.000 1.917 161 A HA -0.303 4.017 4.320 -0.000 0.000 0.219 161 A C 1.972 179.576 177.584 0.033 0.000 1.182 161 A CA 2.371 54.424 52.037 0.027 0.000 0.633 161 A CB -0.677 18.345 19.000 0.037 0.000 0.819 161 A HN 0.573 nan 8.150 nan 0.000 0.448 162 D N -0.562 119.860 120.400 0.038 0.000 2.077 162 D HA -0.106 4.534 4.640 -0.000 0.000 0.196 162 D C 1.811 178.150 176.300 0.065 0.000 0.986 162 D CA 1.202 55.229 54.000 0.046 0.000 0.829 162 D CB -0.729 40.097 40.800 0.044 0.000 0.983 162 D HN 0.266 nan 8.370 nan 0.000 0.453 163 L N 0.931 122.190 121.223 0.059 0.000 2.283 163 L HA -0.188 4.152 4.340 -0.000 0.000 0.217 163 L C 2.014 178.947 176.870 0.105 0.000 1.104 163 L CA 1.155 56.040 54.840 0.074 0.000 0.772 163 L CB -0.291 41.754 42.059 -0.023 0.000 0.899 163 L HN 0.075 nan 8.230 nan 0.000 0.439 164 I N -1.311 119.301 120.570 0.069 0.000 2.270 164 I HA -0.252 3.918 4.170 -0.000 0.000 0.239 164 I C 2.288 178.457 176.117 0.087 0.000 1.080 164 I CA 0.833 62.176 61.300 0.071 0.000 1.383 164 I CB -0.260 37.764 38.000 0.041 0.000 1.097 164 I HN 0.105 nan 8.210 nan 0.000 0.420 165 K N 0.781 121.219 120.400 0.063 0.000 2.189 165 K HA -0.300 4.020 4.320 -0.000 0.000 0.207 165 K C 2.026 178.659 176.600 0.056 0.000 1.046 165 K CA 1.686 58.003 56.287 0.049 0.000 0.928 165 K CB -0.194 32.328 32.500 0.037 0.000 0.720 165 K HN 0.284 nan 8.250 nan 0.000 0.458 166 K N 0.544 121.000 120.400 0.093 0.000 1.991 166 K HA -0.109 4.211 4.320 -0.000 0.000 0.208 166 K C 1.438 178.059 176.600 0.034 0.000 1.038 166 K CA 1.318 57.648 56.287 0.071 0.000 0.943 166 K CB -0.064 32.519 32.500 0.138 0.000 0.736 166 K HN 0.139 nan 8.250 nan 0.000 0.440 167 H N -0.816 118.263 119.070 0.015 0.000 2.556 167 H HA 0.231 4.787 4.556 -0.000 0.000 0.273 167 H C -0.285 175.053 175.328 0.018 0.000 1.030 167 H CA 0.747 56.805 56.048 0.016 0.000 1.156 167 H CB 0.627 30.401 29.762 0.020 0.000 1.326 167 H HN 0.378 nan 8.280 nan 0.000 0.609 168 A N -0.479 122.404 122.820 0.105 0.000 2.716 168 A HA 0.542 4.862 4.320 -0.000 0.000 0.197 168 A C 0.524 178.134 177.584 0.043 0.000 1.118 168 A CA 0.003 52.081 52.037 0.068 0.000 1.293 168 A CB -0.666 18.380 19.000 0.077 0.000 1.198 168 A HN 0.320 nan 8.150 nan 0.000 0.506 169 A N -0.499 122.340 122.820 0.031 0.000 2.507 169 A HA 0.497 4.817 4.320 -0.000 0.000 0.235 169 A C 1.794 179.387 177.584 0.014 0.000 1.070 169 A CA 1.001 53.050 52.037 0.020 0.000 0.768 169 A CB -0.277 18.729 19.000 0.011 0.000 1.011 169 A HN 2.295 nan 8.150 nan 0.000 0.502 170 G N 0.069 108.876 108.800 0.011 0.000 2.205 170 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.261 170 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.261 170 G C 0.391 175.296 174.900 0.008 0.000 0.980 170 G CA 0.729 45.833 45.100 0.007 0.000 0.632 170 G HN 1.405 nan 8.290 nan 0.000 0.533 171 Q N 0.007 119.814 119.800 0.013 0.000 2.182 171 Q HA 0.396 4.736 4.340 -0.000 0.000 0.270 171 Q C 0.155 176.162 176.000 0.012 0.000 0.861 171 Q CA -0.034 55.776 55.803 0.013 0.000 1.098 171 Q CB 0.400 29.149 28.738 0.019 0.000 1.188 171 Q HN 0.255 nan 8.270 nan 0.000 0.464 172 D N 0.936 121.342 120.400 0.010 0.000 2.733 172 D HA -0.139 4.501 4.640 -0.000 0.000 0.232 172 D C -0.666 175.639 176.300 0.010 0.000 1.161 172 D CA 0.539 54.544 54.000 0.007 0.000 0.653 172 D CB -0.732 40.069 40.800 0.002 0.000 1.052 172 D HN 0.223 nan 8.370 nan 0.000 0.424 173 V N 2.309 122.233 119.914 0.016 0.000 2.390 173 V HA 0.028 4.148 4.120 -0.000 0.000 0.260 173 V C 1.255 177.357 176.094 0.013 0.000 1.043 173 V CA -0.194 62.116 62.300 0.018 0.000 1.047 173 V CB -0.012 31.828 31.823 0.029 0.000 1.066 173 V HN 0.140 nan 8.190 nan 0.000 0.481 174 I N 3.479 124.054 120.570 0.007 0.000 2.519 174 I HA 0.508 4.678 4.170 -0.000 0.000 0.287 174 I C -0.394 175.721 176.117 -0.002 0.000 1.047 174 I CA -0.403 60.899 61.300 0.003 0.000 1.381 174 I CB 1.037 39.038 38.000 0.002 0.000 1.417 174 I HN 0.393 nan 8.210 nan 0.000 0.540 175 L N 7.269 128.482 121.223 -0.017 0.000 2.282 175 L HA 0.582 4.922 4.340 -0.000 0.000 0.288 175 L C -0.667 176.140 176.870 -0.105 0.000 1.033 175 L CA -0.287 54.527 54.840 -0.044 0.000 0.807 175 L CB 1.525 43.565 42.059 -0.031 0.000 1.209 175 L HN 0.544 nan 8.230 nan 0.000 0.423 176 V N 5.805 125.600 119.914 -0.199 0.000 2.495 176 V HA 0.571 4.691 4.120 -0.000 0.000 0.298 176 V C -0.527 175.206 176.094 -0.603 0.000 1.031 176 V CA -0.691 61.358 62.300 -0.418 0.000 0.871 176 V CB 1.941 33.397 31.823 -0.612 0.000 0.988 176 V HN 0.515 nan 8.190 nan 0.000 0.432 177 V N 3.351 122.962 119.914 -0.506 0.000 2.448 177 V HA 0.399 4.519 4.120 -0.000 0.000 0.295 177 V C -0.331 175.460 176.094 -0.504 0.000 1.025 177 V CA -0.613 61.408 62.300 -0.465 0.000 0.859 177 V CB 1.986 33.652 31.823 -0.263 0.000 0.988 177 V HN 0.887 nan 8.190 nan 0.000 0.431 178 D N 3.809 123.919 120.400 -0.484 0.000 2.339 178 D HA 0.111 4.751 4.640 -0.000 0.000 0.241 178 D C 0.224 176.353 176.300 -0.285 0.000 1.183 178 D CA 0.042 53.844 54.000 -0.329 0.000 0.859 178 D CB 0.885 41.604 40.800 -0.135 0.000 1.067 178 D HN 0.573 nan 8.370 nan 0.000 0.484 179 N N 2.357 120.820 118.700 -0.394 0.000 2.275 179 N HA 0.050 4.790 4.740 -0.000 0.000 0.236 179 N C 0.951 176.450 175.510 -0.019 0.000 1.154 179 N CA -0.133 52.747 53.050 -0.284 0.000 0.866 179 N CB 0.427 38.709 38.487 -0.343 0.000 1.093 179 N HN 0.186 nan 8.380 nan 0.000 0.515 180 T N -0.181 114.432 114.554 0.098 0.000 2.684 180 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 180 T C 1.010 176.021 174.700 0.518 0.000 1.036 180 T CA 1.191 63.554 62.100 0.437 0.000 1.148 180 T CB -0.252 68.830 68.868 0.357 0.000 0.863 180 T HN 0.218 nan 8.240 nan 0.000 0.436 181 F N 0.754 120.766 119.950 0.104 0.000 2.234 181 F HA 0.163 4.690 4.527 -0.000 0.000 0.299 181 F C 2.004 177.602 175.800 -0.336 0.000 1.087 181 F CA 0.230 58.250 58.000 0.034 0.000 1.340 181 F CB -0.642 38.412 39.000 0.090 0.000 1.031 181 F HN 0.149 nan 8.300 nan 0.000 0.500 182 L N -1.224 119.948 121.223 -0.085 0.000 2.189 182 L HA 0.124 4.464 4.340 -0.000 0.000 0.199 182 L C 0.710 177.407 176.870 -0.288 0.000 1.074 182 L CA 0.751 55.434 54.840 -0.262 0.000 0.783 182 L CB -0.535 41.346 42.059 -0.297 0.000 0.955 182 L HN 0.198 nan 8.230 nan 0.000 0.460 183 S N -2.961 112.697 115.700 -0.070 0.000 3.162 183 S HA -0.071 4.399 4.470 -0.000 0.000 0.837 183 S C -2.244 172.404 174.600 0.081 0.000 1.008 183 S CA -0.405 57.816 58.200 0.035 0.000 1.262 183 S CB -1.783 61.369 63.200 -0.079 0.000 0.884 183 S HN -0.035 nan 8.310 nan 0.000 0.257 184 P HA -0.184 nan 4.420 nan 0.000 0.218 184 P C 1.414 178.783 177.300 0.114 0.000 1.152 184 P CA 2.128 65.362 63.100 0.224 0.000 0.857 184 P CB -0.201 31.687 31.700 0.314 0.000 0.787 185 Y N 0.071 120.225 120.300 -0.243 0.000 2.070 185 Y HA -0.198 4.352 4.550 -0.000 0.000 0.280 185 Y C 2.138 177.774 175.900 -0.441 0.000 1.148 185 Y CA 1.487 59.101 58.100 -0.810 0.000 1.125 185 Y CB -0.999 37.047 38.460 -0.691 0.000 0.975 185 Y HN -0.148 nan 8.280 nan 0.000 0.492 186 I N -1.076 119.294 120.570 -0.333 0.000 2.315 186 I HA -0.160 4.010 4.170 -0.000 0.000 0.248 186 I C 1.010 176.934 176.117 -0.322 0.000 1.117 186 I CA 1.415 62.487 61.300 -0.380 0.000 1.404 186 I CB -0.332 37.487 38.000 -0.301 0.000 1.071 186 I HN 0.169 nan 8.210 nan 0.000 0.419 187 S N -0.096 115.472 115.700 -0.221 0.000 2.596 187 S HA 0.419 4.889 4.470 -0.000 0.000 0.270 187 S C -1.229 173.373 174.600 0.003 0.000 1.155 187 S CA -0.745 57.373 58.200 -0.137 0.000 0.827 187 S CB 1.550 64.597 63.200 -0.256 0.000 1.130 187 S HN 0.257 nan 8.310 nan 0.000 0.467 188 N N 2.551 121.318 118.700 0.112 0.000 2.648 188 N HA 0.270 5.010 4.740 -0.000 0.000 0.261 188 N C -2.495 173.188 175.510 0.290 0.000 1.138 188 N CA -1.507 51.650 53.050 0.178 0.000 0.804 188 N CB 2.017 40.607 38.487 0.172 0.000 1.237 188 N HN 0.326 nan 8.380 nan 0.000 0.532 189 P HA -0.151 nan 4.420 nan 0.000 0.218 189 P C 1.257 178.696 177.300 0.231 0.000 1.148 189 P CA 0.937 64.141 63.100 0.174 0.000 0.822 189 P CB 0.400 32.093 31.700 -0.011 0.000 0.784 190 L N -1.157 120.147 121.223 0.135 0.000 2.127 190 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 190 L C 1.204 178.087 176.870 0.023 0.000 1.089 190 L CA 1.256 56.140 54.840 0.073 0.000 0.757 190 L CB -1.015 41.076 42.059 0.053 0.000 0.899 190 L HN 0.011 nan 8.230 nan 0.000 0.434 191 N N -0.137 118.554 118.700 -0.015 0.000 2.535 191 N HA -0.017 4.723 4.740 -0.000 0.000 0.203 191 N C -0.163 174.818 175.510 -0.881 0.000 1.301 191 N CA 0.631 53.449 53.050 -0.387 0.000 0.859 191 N CB -0.030 38.176 38.487 -0.468 0.000 1.055 191 N HN 0.262 nan 8.380 nan 0.000 0.457 192 F N -1.265 118.674 119.950 -0.017 0.000 2.697 192 F HA 0.301 4.828 4.527 -0.000 0.000 0.367 192 F C 0.895 176.683 175.800 -0.021 0.000 1.300 192 F CA -0.832 57.157 58.000 -0.020 0.000 1.121 192 F CB 0.221 39.206 39.000 -0.025 0.000 1.188 192 F HN -0.101 nan 8.300 nan 0.000 0.511 193 G N 1.897 110.729 108.800 0.055 0.000 2.392 193 G HA2 0.199 4.159 3.960 -0.000 0.000 0.256 193 G HA3 0.199 4.159 3.960 -0.000 0.000 0.256 193 G C -0.349 174.581 174.900 0.049 0.000 0.920 193 G CA 0.096 45.220 45.100 0.040 0.000 1.316 193 G HN 0.967 nan 8.290 nan 0.000 0.416 194 A N 1.583 124.423 122.820 0.034 0.000 2.488 194 A HA 0.795 5.115 4.320 -0.000 0.000 0.298 194 A C 0.554 178.138 177.584 0.001 0.000 1.044 194 A CA 0.068 52.108 52.037 0.006 0.000 0.693 194 A CB 1.178 20.182 19.000 0.007 0.000 1.272 194 A HN 0.249 nan 8.150 nan 0.000 0.402 195 D N 0.673 121.064 120.400 -0.015 0.000 2.216 195 D HA 0.157 4.797 4.640 -0.000 0.000 0.208 195 D C 0.167 176.468 176.300 0.002 0.000 0.960 195 D CA 1.532 55.531 54.000 -0.002 0.000 0.861 195 D CB 0.409 41.206 40.800 -0.004 0.000 0.985 195 D HN 0.566 nan 8.370 nan 0.000 0.493 196 I N 0.965 121.514 120.570 -0.035 0.000 2.619 196 I HA 0.179 4.348 4.170 -0.000 0.000 0.292 196 I C -0.893 175.161 176.117 -0.104 0.000 1.100 196 I CA -1.027 60.253 61.300 -0.032 0.000 1.043 196 I CB 2.941 40.926 38.000 -0.025 0.000 1.239 196 I HN -0.370 nan 8.210 nan 0.000 0.420 197 V N 5.273 125.151 119.914 -0.059 0.000 2.370 197 V HA 0.576 4.696 4.120 -0.000 0.000 0.283 197 V C -0.144 175.881 176.094 -0.115 0.000 1.023 197 V CA -0.734 61.493 62.300 -0.123 0.000 0.857 197 V CB 1.529 33.333 31.823 -0.032 0.000 0.985 197 V HN 0.441 nan 8.190 nan 0.000 0.443 198 V N 4.550 124.315 119.914 -0.248 0.000 2.680 198 V HA 0.617 4.737 4.120 -0.000 0.000 0.309 198 V C -0.581 175.369 176.094 -0.240 0.000 1.052 198 V CA -0.423 61.807 62.300 -0.117 0.000 0.908 198 V CB 1.970 33.767 31.823 -0.044 0.000 1.001 198 V HN 0.926 nan 8.190 nan 0.000 0.431 199 H N 1.461 120.593 119.070 0.103 0.000 2.821 199 H HA 0.407 4.963 4.556 -0.000 0.000 0.373 199 H C -0.612 174.792 175.328 0.127 0.000 1.165 199 H CA -0.527 55.589 56.048 0.114 0.000 1.154 199 H CB 2.328 32.163 29.762 0.122 0.000 1.765 199 H HN 0.550 nan 8.280 nan 0.000 0.549 200 S N 1.189 117.050 115.700 0.269 0.000 2.466 200 S HA 0.337 4.807 4.470 -0.000 0.000 0.313 200 S C 1.133 175.849 174.600 0.193 0.000 1.078 200 S CA -0.159 58.149 58.200 0.180 0.000 1.115 200 S CB -0.021 63.244 63.200 0.108 0.000 1.006 200 S HN 0.720 nan 8.310 nan 0.000 0.487 201 A N 4.217 127.139 122.820 0.170 0.000 2.131 201 A HA -0.031 4.289 4.320 -0.000 0.000 0.220 201 A C 2.073 179.713 177.584 0.093 0.000 1.158 201 A CA 2.048 54.158 52.037 0.122 0.000 0.665 201 A CB -1.149 17.909 19.000 0.097 0.000 0.795 201 A HN 0.786 nan 8.150 nan 0.000 0.460 202 T N 0.075 114.683 114.554 0.090 0.000 2.737 202 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 202 T C 1.705 176.420 174.700 0.025 0.000 1.040 202 T CA 1.890 64.026 62.100 0.060 0.000 1.142 202 T CB -0.129 68.777 68.868 0.064 0.000 0.861 202 T HN 0.491 nan 8.240 nan 0.000 0.456 203 K N 0.454 120.875 120.400 0.034 0.000 2.088 203 K HA 0.168 4.488 4.320 -0.000 0.000 0.201 203 K C 1.840 178.347 176.600 -0.155 0.000 1.054 203 K CA 1.033 57.270 56.287 -0.085 0.000 1.025 203 K CB -0.960 31.535 32.500 -0.008 0.000 1.258 203 K HN 0.251 nan 8.250 nan 0.000 0.456 204 Y N 0.832 121.150 120.300 0.029 0.000 2.109 204 Y HA -0.099 4.451 4.550 -0.000 0.000 0.285 204 Y C 2.214 178.111 175.900 -0.004 0.000 1.131 204 Y CA 1.232 59.333 58.100 0.002 0.000 1.121 204 Y CB -0.726 37.748 38.460 0.022 0.000 0.987 204 Y HN 0.104 nan 8.280 nan 0.000 0.495 205 I N 0.416 121.083 120.570 0.162 0.000 2.094 205 I HA -0.478 3.692 4.170 -0.000 0.000 0.236 205 I C 2.619 178.771 176.117 0.058 0.000 1.016 205 I CA 2.209 63.553 61.300 0.072 0.000 1.294 205 I CB -0.608 37.396 38.000 0.007 0.000 1.006 205 I HN 0.406 nan 8.210 nan 0.000 0.397 206 N N 0.940 119.669 118.700 0.049 0.000 2.084 206 N HA -0.176 4.564 4.740 -0.000 0.000 0.190 206 N C 1.622 177.207 175.510 0.125 0.000 1.030 206 N CA 1.870 54.952 53.050 0.053 0.000 0.849 206 N CB -0.076 38.431 38.487 0.033 0.000 1.012 206 N HN 0.556 nan 8.380 nan 0.000 0.423 207 G N -0.023 108.796 108.800 0.031 0.000 2.175 207 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.265 207 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.265 207 G C 0.451 175.187 174.900 -0.273 0.000 0.979 207 G CA 0.807 45.843 45.100 -0.107 0.000 0.663 207 G HN 0.696 nan 8.290 nan 0.000 0.533 208 H N -0.693 118.328 119.070 -0.081 0.000 2.923 208 H HA 0.293 4.849 4.556 -0.000 0.000 0.268 208 H C 1.563 176.860 175.328 -0.053 0.000 1.148 208 H CA 0.516 56.521 56.048 -0.072 0.000 1.146 208 H CB 0.680 30.399 29.762 -0.071 0.000 1.607 208 H HN 0.435 nan 8.280 nan 0.000 0.566 209 S N 1.397 117.113 115.700 0.026 0.000 3.445 209 S HA -0.173 4.297 4.470 -0.000 0.000 0.319 209 S C 0.516 175.143 174.600 0.045 0.000 1.209 209 S CA 1.353 59.562 58.200 0.015 0.000 0.934 209 S CB -1.048 62.144 63.200 -0.013 0.000 0.999 209 S HN 0.737 nan 8.310 nan 0.000 0.582 210 D N -0.619 119.819 120.400 0.063 0.000 2.501 210 D HA 0.448 5.088 4.640 -0.000 0.000 0.224 210 D C -0.082 176.264 176.300 0.076 0.000 1.202 210 D CA -0.192 53.852 54.000 0.073 0.000 0.829 210 D CB 0.329 41.176 40.800 0.079 0.000 1.023 210 D HN 0.315 nan 8.370 nan 0.000 0.499 211 V N 0.342 120.292 119.914 0.061 0.000 2.711 211 V HA 0.293 4.413 4.120 -0.000 0.000 0.304 211 V C -0.692 175.442 176.094 0.066 0.000 1.097 211 V CA -0.997 61.340 62.300 0.063 0.000 0.906 211 V CB 2.617 34.457 31.823 0.028 0.000 1.015 211 V HN -0.091 nan 8.190 nan 0.000 0.427 212 V N 6.309 126.271 119.914 0.080 0.000 2.304 212 V HA 0.589 4.709 4.120 -0.000 0.000 0.269 212 V C -0.318 175.832 176.094 0.093 0.000 1.036 212 V CA -0.157 62.194 62.300 0.084 0.000 0.840 212 V CB 1.149 33.023 31.823 0.086 0.000 1.036 212 V HN 0.675 nan 8.190 nan 0.000 0.466 213 L N 4.357 125.638 121.223 0.096 0.000 2.465 213 L HA 1.002 5.342 4.340 -0.000 0.000 0.257 213 L C -0.095 176.856 176.870 0.136 0.000 0.988 213 L CA -0.180 54.726 54.840 0.110 0.000 0.827 213 L CB 2.443 44.552 42.059 0.083 0.000 1.397 213 L HN 0.622 nan 8.230 nan 0.000 0.410 214 G N 1.930 110.838 108.800 0.180 0.000 2.519 214 G HA2 0.702 4.662 3.960 -0.000 0.000 0.307 214 G HA3 0.702 4.662 3.960 -0.000 0.000 0.307 214 G C -1.557 173.503 174.900 0.268 0.000 1.266 214 G CA -0.379 44.854 45.100 0.222 0.000 0.970 214 G HN 0.910 nan 8.290 nan 0.000 0.481 215 V N -0.719 119.362 119.914 0.278 0.000 3.087 215 V HA 0.854 4.974 4.120 -0.000 0.000 0.306 215 V C -0.555 175.722 176.094 0.305 0.000 1.187 215 V CA -1.085 61.387 62.300 0.286 0.000 0.999 215 V CB 1.411 33.349 31.823 0.192 0.000 1.049 215 V HN 1.189 nan 8.190 nan 0.000 0.431 216 L N 1.552 122.958 121.223 0.305 0.000 2.354 216 L HA 1.108 5.448 4.340 -0.000 0.000 0.264 216 L C -0.601 176.412 176.870 0.240 0.000 1.008 216 L CA -0.655 54.339 54.840 0.257 0.000 0.819 216 L CB 2.107 44.322 42.059 0.260 0.000 1.339 216 L HN 1.240 nan 8.230 nan 0.000 0.420 217 A N 1.574 124.511 122.820 0.195 0.000 2.422 217 A HA 0.865 5.185 4.320 -0.000 0.000 0.302 217 A C -0.560 177.122 177.584 0.163 0.000 1.041 217 A CA -0.166 51.982 52.037 0.185 0.000 0.708 217 A CB 1.763 20.859 19.000 0.160 0.000 1.257 217 A HN 0.950 nan 8.150 nan 0.000 0.414 218 T N -1.222 113.452 114.554 0.199 0.000 2.956 218 T HA 0.413 4.763 4.350 -0.000 0.000 0.312 218 T C -0.056 174.788 174.700 0.240 0.000 1.151 218 T CA -0.671 61.531 62.100 0.170 0.000 1.024 218 T CB 1.224 70.179 68.868 0.144 0.000 1.140 218 T HN 0.455 nan 8.240 nan 0.000 0.473 219 N N 0.806 119.610 118.700 0.174 0.000 2.422 219 N HA 0.067 4.807 4.740 -0.000 0.000 0.181 219 N C 0.480 176.101 175.510 0.185 0.000 1.080 219 N CA -0.062 53.112 53.050 0.206 0.000 0.893 219 N CB 0.133 38.681 38.487 0.102 0.000 0.973 219 N HN 0.704 nan 8.380 nan 0.000 0.456 220 N N 1.639 120.385 118.700 0.077 0.000 2.482 220 N HA 0.013 4.753 4.740 -0.000 0.000 0.242 220 N C 1.034 176.455 175.510 -0.147 0.000 1.100 220 N CA -0.221 52.829 53.050 -0.000 0.000 0.946 220 N CB 0.484 38.976 38.487 0.009 0.000 1.227 220 N HN 0.046 nan 8.380 nan 0.000 0.508 221 K N 3.755 124.035 120.400 -0.200 0.000 2.059 221 K HA -0.133 4.187 4.320 -0.000 0.000 0.212 221 K C -1.034 175.471 176.600 -0.157 0.000 1.050 221 K CA 1.685 57.740 56.287 -0.386 0.000 0.927 221 K CB -0.272 32.180 32.500 -0.080 0.000 0.714 221 K HN 0.458 nan 8.250 nan 0.000 0.447 222 P HA -0.135 nan 4.420 nan 0.000 0.215 222 P C 1.192 178.473 177.300 -0.032 0.000 1.157 222 P CA 0.777 63.859 63.100 -0.031 0.000 0.859 222 P CB -0.006 31.681 31.700 -0.021 0.000 0.786 223 L N -1.279 119.928 121.223 -0.027 0.000 2.261 223 L HA -0.153 4.187 4.340 -0.000 0.000 0.216 223 L C 2.090 178.964 176.870 0.007 0.000 1.114 223 L CA 1.644 56.479 54.840 -0.009 0.000 0.777 223 L CB -1.412 40.650 42.059 0.005 0.000 0.910 223 L HN -0.001 nan 8.230 nan 0.000 0.440 224 Y N -0.570 119.632 120.300 -0.162 0.000 2.448 224 Y HA 0.032 4.582 4.550 -0.000 0.000 0.289 224 Y C 2.140 177.995 175.900 -0.076 0.000 1.114 224 Y CA 1.217 59.220 58.100 -0.163 0.000 1.235 224 Y CB 0.090 38.274 38.460 -0.460 0.000 1.045 224 Y HN 0.329 nan 8.280 nan 0.000 0.554 225 E N -0.052 120.028 120.200 -0.200 0.000 2.170 225 E HA -0.060 4.290 4.350 -0.000 0.000 0.191 225 E C 2.101 178.639 176.600 -0.104 0.000 0.981 225 E CA 0.450 56.734 56.400 -0.194 0.000 0.830 225 E CB 0.067 29.758 29.700 -0.015 0.000 0.775 225 E HN 0.411 nan 8.360 nan 0.000 0.470 226 R N 0.380 120.839 120.500 -0.069 0.000 2.082 226 R HA -0.128 4.212 4.340 -0.000 0.000 0.228 226 R C 2.193 178.518 176.300 0.041 0.000 1.140 226 R CA 1.007 57.093 56.100 -0.024 0.000 0.920 226 R CB -0.494 29.783 30.300 -0.038 0.000 0.828 226 R HN 0.063 nan 8.270 nan 0.000 0.430 227 L N 1.622 122.848 121.223 0.005 0.000 2.137 227 L HA -0.273 4.067 4.340 -0.000 0.000 0.213 227 L C 2.459 179.383 176.870 0.090 0.000 1.085 227 L CA 1.793 56.668 54.840 0.058 0.000 0.760 227 L CB -0.771 41.325 42.059 0.063 0.000 0.893 227 L HN 0.348 nan 8.230 nan 0.000 0.434 228 Q N -1.939 117.813 119.800 -0.080 0.000 2.187 228 Q HA -0.212 4.128 4.340 -0.000 0.000 0.199 228 Q C 2.323 178.340 176.000 0.029 0.000 0.957 228 Q CA 1.054 56.796 55.803 -0.102 0.000 0.857 228 Q CB -0.263 28.254 28.738 -0.368 0.000 0.929 228 Q HN 0.446 nan 8.270 nan 0.000 0.453 229 F N 1.230 121.142 119.950 -0.065 0.000 2.051 229 F HA -0.199 4.328 4.527 -0.000 0.000 0.296 229 F C 1.787 177.600 175.800 0.022 0.000 1.122 229 F CA 1.531 59.519 58.000 -0.019 0.000 1.201 229 F CB -0.252 38.734 39.000 -0.024 0.000 0.978 229 F HN 0.048 nan 8.300 nan 0.000 0.472 230 L N 0.247 121.650 121.223 0.299 0.000 2.089 230 L HA -0.312 4.028 4.340 -0.000 0.000 0.213 230 L C 2.667 179.602 176.870 0.109 0.000 1.079 230 L CA 1.921 56.873 54.840 0.188 0.000 0.758 230 L CB -0.918 41.246 42.059 0.176 0.000 0.891 230 L HN 0.408 nan 8.230 nan 0.000 0.433 231 Q N 0.588 120.496 119.800 0.179 0.000 1.993 231 Q HA -0.289 4.051 4.340 -0.000 0.000 0.202 231 Q C 1.973 178.002 176.000 0.050 0.000 0.984 231 Q CA 2.368 58.313 55.803 0.237 0.000 0.837 231 Q CB -0.150 28.688 28.738 0.166 0.000 0.902 231 Q HN 0.455 nan 8.270 nan 0.000 0.423 232 N N -0.379 118.289 118.700 -0.053 0.000 2.205 232 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 232 N C 1.395 176.818 175.510 -0.144 0.000 1.015 232 N CA 1.648 54.639 53.050 -0.098 0.000 0.862 232 N CB -0.145 38.255 38.487 -0.147 0.000 0.986 232 N HN 0.361 nan 8.380 nan 0.000 0.429 233 A N 0.505 123.182 122.820 -0.240 0.000 1.887 233 A HA 0.113 4.433 4.320 -0.000 0.000 0.212 233 A C 2.115 179.659 177.584 -0.067 0.000 1.198 233 A CA 0.914 52.820 52.037 -0.219 0.000 0.628 233 A CB -0.672 18.102 19.000 -0.376 0.000 0.847 233 A HN 0.510 nan 8.150 nan 0.000 0.449 234 I N -3.290 117.275 120.570 -0.008 0.000 3.428 234 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 234 I C 1.299 177.449 176.117 0.054 0.000 1.287 234 I CA 0.751 62.071 61.300 0.033 0.000 1.396 234 I CB -0.469 37.563 38.000 0.054 0.000 1.062 234 I HN 0.351 nan 8.210 nan 0.000 0.471 235 G N 1.967 110.803 108.800 0.060 0.000 2.283 235 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.280 235 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.280 235 G C 0.572 175.537 174.900 0.107 0.000 1.029 235 G CA 0.310 45.456 45.100 0.076 0.000 0.840 235 G HN 0.937 nan 8.290 nan 0.000 0.505 236 A N 0.083 123.002 122.820 0.165 0.000 3.117 236 A HA 0.625 4.945 4.320 -0.000 0.000 0.255 236 A C 1.077 178.813 177.584 0.253 0.000 1.583 236 A CA 0.235 52.388 52.037 0.193 0.000 1.234 236 A CB -0.634 18.483 19.000 0.196 0.000 1.076 236 A HN 1.249 nan 8.150 nan 0.000 0.653 237 I N -2.433 118.220 120.570 0.140 0.000 2.934 237 I HA 0.604 4.774 4.170 -0.000 0.000 0.315 237 I C -2.343 173.812 176.117 0.064 0.000 0.997 237 I CA -2.660 58.676 61.300 0.060 0.000 1.184 237 I CB 1.224 39.225 38.000 0.001 0.000 1.400 237 I HN 0.068 nan 8.210 nan 0.000 0.549 238 P HA 0.125 nan 4.420 nan 0.000 0.281 238 P C -0.790 176.538 177.300 0.046 0.000 1.264 238 P CA -0.426 62.705 63.100 0.053 0.000 0.824 238 P CB 1.587 33.311 31.700 0.040 0.000 1.092 239 S N 1.447 117.191 115.700 0.074 0.000 2.523 239 S HA 0.250 4.720 4.470 -0.000 0.000 0.275 239 S C -1.530 173.130 174.600 0.099 0.000 1.281 239 S CA -1.425 56.827 58.200 0.088 0.000 1.050 239 S CB 0.011 63.291 63.200 0.134 0.000 0.937 239 S HN 0.185 nan 8.310 nan 0.000 0.492 240 P HA -0.155 nan 4.420 nan 0.000 0.218 240 P C 0.967 178.349 177.300 0.136 0.000 1.150 240 P CA 1.089 64.232 63.100 0.072 0.000 0.841 240 P CB -0.021 31.694 31.700 0.024 0.000 0.784 241 F N 0.801 120.772 119.950 0.034 0.000 2.084 241 F HA -0.146 4.381 4.527 -0.000 0.000 0.296 241 F C 1.706 177.610 175.800 0.174 0.000 1.111 241 F CA 1.691 59.736 58.000 0.076 0.000 1.224 241 F CB -0.830 38.181 39.000 0.018 0.000 0.991 241 F HN -0.199 nan 8.300 nan 0.000 0.471 242 D N 0.434 120.884 120.400 0.083 0.000 2.149 242 D HA -0.152 4.487 4.640 -0.000 0.000 0.198 242 D C 2.313 178.599 176.300 -0.025 0.000 0.990 242 D CA 1.407 55.402 54.000 -0.009 0.000 0.839 242 D CB -0.646 40.210 40.800 0.093 0.000 0.948 242 D HN 0.374 nan 8.370 nan 0.000 0.460 243 A N 0.114 122.954 122.820 0.033 0.000 1.845 243 A HA -0.159 4.161 4.320 -0.000 0.000 0.215 243 A C 2.188 179.808 177.584 0.059 0.000 1.195 243 A CA 1.535 53.594 52.037 0.036 0.000 0.616 243 A CB -1.417 17.610 19.000 0.046 0.000 0.832 243 A HN 0.442 nan 8.150 nan 0.000 0.443 244 W N 0.252 121.483 121.300 -0.115 0.000 2.321 244 W HA -0.211 4.449 4.660 -0.000 0.000 0.306 244 W C 1.675 178.082 176.519 -0.186 0.000 1.217 244 W CA 1.991 59.265 57.345 -0.118 0.000 1.257 244 W CB -0.347 29.016 29.460 -0.161 0.000 1.145 244 W HN 0.275 nan 8.180 nan 0.000 0.509 245 L N 0.718 121.840 121.223 -0.169 0.000 2.017 245 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 245 L C 2.537 179.188 176.870 -0.365 0.000 1.073 245 L CA 2.767 57.341 54.840 -0.444 0.000 0.745 245 L CB -1.347 40.483 42.059 -0.383 0.000 0.894 245 L HN -0.011 nan 8.230 nan 0.000 0.432 246 T N -2.179 112.264 114.554 -0.185 0.000 2.708 246 T HA -0.248 4.102 4.350 -0.000 0.000 0.266 246 T C 1.856 176.505 174.700 -0.084 0.000 1.037 246 T CA 1.514 63.554 62.100 -0.100 0.000 1.146 246 T CB -0.522 68.325 68.868 -0.034 0.000 0.865 246 T HN 0.387 nan 8.240 nan 0.000 0.435 247 H N 1.662 120.597 119.070 -0.225 0.000 2.353 247 H HA -0.025 4.531 4.556 -0.000 0.000 0.298 247 H C 2.442 177.583 175.328 -0.311 0.000 1.103 247 H CA 1.871 57.783 56.048 -0.228 0.000 1.293 247 H CB -0.305 29.329 29.762 -0.214 0.000 1.372 247 H HN 0.287 nan 8.280 nan 0.000 0.501 248 R N -0.542 119.687 120.500 -0.452 0.000 2.092 248 R HA -0.064 4.276 4.340 -0.000 0.000 0.231 248 R C 2.443 178.529 176.300 -0.358 0.000 1.119 248 R CA 1.349 57.108 56.100 -0.569 0.000 0.970 248 R CB -0.464 29.294 30.300 -0.904 0.000 0.864 248 R HN 0.411 nan 8.270 nan 0.000 0.440 249 G N 0.798 109.435 108.800 -0.271 0.000 2.511 249 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 249 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 249 G C 1.374 176.267 174.900 -0.012 0.000 1.133 249 G CA 0.263 45.296 45.100 -0.112 0.000 0.792 249 G HN 0.386 nan 8.290 nan 0.000 0.539 250 L N -0.209 120.999 121.223 -0.025 0.000 2.376 250 L HA 0.169 4.508 4.340 -0.000 0.000 0.219 250 L C 2.037 178.915 176.870 0.013 0.000 1.133 250 L CA 0.883 55.736 54.840 0.021 0.000 0.816 250 L CB -0.141 41.944 42.059 0.043 0.000 0.933 250 L HN 0.027 nan 8.230 nan 0.000 0.449 251 K N 0.080 120.453 120.400 -0.045 0.000 2.555 251 K HA -0.003 4.317 4.320 -0.000 0.000 0.193 251 K C 1.048 177.619 176.600 -0.049 0.000 1.032 251 K CA 1.232 57.492 56.287 -0.044 0.000 1.004 251 K CB -0.102 32.321 32.500 -0.127 0.000 0.804 251 K HN 0.586 nan 8.250 nan 0.000 0.496 252 T N -2.644 111.835 114.554 -0.124 0.000 3.170 252 T HA 0.091 4.441 4.350 -0.000 0.000 0.288 252 T C 1.322 175.813 174.700 -0.349 0.000 0.992 252 T CA -0.431 61.489 62.100 -0.302 0.000 0.909 252 T CB 0.025 68.801 68.868 -0.152 0.000 1.133 252 T HN -0.027 nan 8.240 nan 0.000 0.530 253 L N 3.157 124.284 121.223 -0.161 0.000 1.989 253 L HA -0.102 4.238 4.340 -0.000 0.000 0.211 253 L C 2.397 179.159 176.870 -0.180 0.000 1.071 253 L CA 2.623 57.433 54.840 -0.051 0.000 0.749 253 L CB -1.058 41.083 42.059 0.137 0.000 0.890 253 L HN 0.627 nan 8.230 nan 0.000 0.431 254 H N -1.870 117.147 119.070 -0.088 0.000 2.387 254 H HA -0.156 4.399 4.556 -0.000 0.000 0.299 254 H C 2.054 177.046 175.328 -0.559 0.000 1.099 254 H CA 1.915 57.596 56.048 -0.612 0.000 1.315 254 H CB -0.930 28.671 29.762 -0.268 0.000 1.380 254 H HN 0.410 nan 8.280 nan 0.000 0.513 255 L N 0.162 120.927 121.223 -0.764 0.000 2.044 255 L HA -0.042 4.298 4.340 -0.000 0.000 0.205 255 L C 2.786 179.506 176.870 -0.250 0.000 1.075 255 L CA 1.313 55.912 54.840 -0.401 0.000 0.747 255 L CB -0.298 41.515 42.059 -0.410 0.000 0.903 255 L HN 0.264 nan 8.230 nan 0.000 0.435 256 R N -0.795 119.561 120.500 -0.241 0.000 2.115 256 R HA -0.086 4.253 4.340 -0.000 0.000 0.230 256 R C 2.111 178.372 176.300 -0.065 0.000 1.111 256 R CA 0.874 56.893 56.100 -0.136 0.000 0.976 256 R CB -0.224 30.001 30.300 -0.125 0.000 0.870 256 R HN 0.210 nan 8.270 nan 0.000 0.445 257 V N 0.441 120.306 119.914 -0.082 0.000 2.535 257 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 257 V C 2.244 178.357 176.094 0.031 0.000 1.045 257 V CA 1.281 63.586 62.300 0.007 0.000 1.058 257 V CB -0.354 31.477 31.823 0.014 0.000 0.689 257 V HN 0.135 nan 8.190 nan 0.000 0.461 258 R N 0.690 121.165 120.500 -0.042 0.000 2.080 258 R HA -0.210 4.130 4.340 -0.000 0.000 0.236 258 R C 2.336 178.664 176.300 0.046 0.000 1.137 258 R CA 2.180 58.313 56.100 0.056 0.000 0.943 258 R CB -0.648 29.649 30.300 -0.006 0.000 0.846 258 R HN 0.498 nan 8.270 nan 0.000 0.431 259 Q N -0.174 119.625 119.800 -0.001 0.000 2.020 259 Q HA -0.000 4.340 4.340 -0.000 0.000 0.202 259 Q C 1.933 177.945 176.000 0.020 0.000 0.982 259 Q CA 2.396 58.200 55.803 0.002 0.000 0.838 259 Q CB -0.688 28.032 28.738 -0.031 0.000 0.899 259 Q HN 0.384 nan 8.270 nan 0.000 0.423 260 A N 0.273 123.106 122.820 0.022 0.000 1.948 260 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 260 A C 2.245 179.881 177.584 0.087 0.000 1.177 260 A CA 2.239 54.304 52.037 0.047 0.000 0.636 260 A CB -1.141 17.910 19.000 0.085 0.000 0.815 260 A HN 0.547 nan 8.150 nan 0.000 0.449 261 A N -0.505 122.383 122.820 0.112 0.000 1.930 261 A HA 0.145 4.465 4.320 -0.000 0.000 0.215 261 A C 2.117 179.803 177.584 0.170 0.000 1.176 261 A CA 1.093 53.234 52.037 0.174 0.000 0.632 261 A CB -0.457 18.644 19.000 0.168 0.000 0.819 261 A HN 0.447 nan 8.150 nan 0.000 0.445 262 L N -0.312 120.980 121.223 0.115 0.000 2.012 262 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 262 L C 2.822 179.731 176.870 0.066 0.000 1.073 262 L CA 1.730 56.628 54.840 0.096 0.000 0.748 262 L CB -0.890 41.209 42.059 0.067 0.000 0.891 262 L HN 0.325 nan 8.230 nan 0.000 0.431 263 S N 0.110 115.833 115.700 0.040 0.000 2.370 263 S HA -0.193 4.277 4.470 -0.000 0.000 0.226 263 S C 2.213 176.800 174.600 -0.022 0.000 1.033 263 S CA 1.325 59.531 58.200 0.011 0.000 1.011 263 S CB -0.329 62.871 63.200 -0.000 0.000 0.852 263 S HN 0.508 nan 8.310 nan 0.000 0.457 264 A N 2.535 125.330 122.820 -0.041 0.000 1.883 264 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 264 A C 2.021 179.306 177.584 -0.498 0.000 1.186 264 A CA 1.773 53.662 52.037 -0.248 0.000 0.624 264 A CB -0.912 17.964 19.000 -0.207 0.000 0.822 264 A HN 0.587 nan 8.150 nan 0.000 0.444 265 N N -0.078 118.503 118.700 -0.198 0.000 2.120 265 N HA -0.156 4.583 4.740 -0.000 0.000 0.188 265 N C 1.547 177.056 175.510 -0.002 0.000 1.024 265 N CA 1.508 54.577 53.050 0.032 0.000 0.852 265 N CB -0.221 38.457 38.487 0.318 0.000 1.003 265 N HN 0.505 nan 8.380 nan 0.000 0.424 266 K N 0.138 120.541 120.400 0.005 0.000 2.442 266 K HA 0.040 4.360 4.320 -0.000 0.000 0.198 266 K C 1.766 178.376 176.600 0.018 0.000 1.042 266 K CA 0.439 56.740 56.287 0.024 0.000 0.958 266 K CB 0.268 32.781 32.500 0.021 0.000 0.766 266 K HN 0.341 nan 8.250 nan 0.000 0.474 267 I N -0.431 120.116 120.570 -0.038 0.000 2.927 267 I HA -0.058 4.112 4.170 -0.000 0.000 0.268 267 I C 2.236 178.343 176.117 -0.017 0.000 1.153 267 I CA 0.221 61.510 61.300 -0.019 0.000 1.459 267 I CB -0.013 37.959 38.000 -0.046 0.000 1.149 267 I HN 0.018 nan 8.210 nan 0.000 0.443 268 A N 1.217 123.957 122.820 -0.133 0.000 1.841 268 A HA -0.191 4.129 4.320 -0.000 0.000 0.214 268 A C 2.130 179.715 177.584 0.002 0.000 1.195 268 A CA 1.506 53.486 52.037 -0.096 0.000 0.611 268 A CB -0.642 18.287 19.000 -0.118 0.000 0.835 268 A HN 0.380 nan 8.150 nan 0.000 0.443 269 E N -1.083 119.143 120.200 0.042 0.000 2.108 269 E HA -0.283 4.067 4.350 -0.000 0.000 0.203 269 E C 1.802 178.422 176.600 0.032 0.000 1.022 269 E CA 1.668 58.099 56.400 0.050 0.000 0.823 269 E CB -0.476 29.265 29.700 0.069 0.000 0.744 269 E HN 0.715 nan 8.360 nan 0.000 0.456 270 F N 1.577 121.492 119.950 -0.060 0.000 2.095 270 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 270 F C 1.993 177.735 175.800 -0.096 0.000 1.104 270 F CA 1.329 59.288 58.000 -0.069 0.000 1.232 270 F CB -0.146 38.810 39.000 -0.074 0.000 0.987 270 F HN -0.125 nan 8.300 nan 0.000 0.475 271 L N -0.051 121.049 121.223 -0.205 0.000 2.478 271 L HA 0.048 4.388 4.340 -0.000 0.000 0.223 271 L C 2.012 178.732 176.870 -0.251 0.000 1.140 271 L CA 0.666 55.295 54.840 -0.351 0.000 0.842 271 L CB -0.734 41.125 42.059 -0.333 0.000 0.953 271 L HN 0.284 nan 8.230 nan 0.000 0.452 272 A N -0.841 121.880 122.820 -0.165 0.000 2.500 272 A HA 0.581 4.901 4.320 -0.000 0.000 0.267 272 A C 1.666 179.184 177.584 -0.111 0.000 1.290 272 A CA 0.639 52.621 52.037 -0.091 0.000 0.928 272 A CB -0.025 18.965 19.000 -0.018 0.000 1.066 272 A HN 0.255 nan 8.150 nan 0.000 0.516 273 A N -1.047 121.657 122.820 -0.194 0.000 2.312 273 A HA 0.213 4.533 4.320 -0.000 0.000 0.215 273 A C 0.691 178.146 177.584 -0.215 0.000 1.256 273 A CA 0.343 52.277 52.037 -0.171 0.000 0.966 273 A CB 0.191 19.096 19.000 -0.158 0.000 1.053 273 A HN 0.259 nan 8.150 nan 0.000 0.510 274 D N 1.326 121.536 120.400 -0.317 0.000 2.619 274 D HA 0.300 4.940 4.640 -0.000 0.000 0.224 274 D C 1.410 177.610 176.300 -0.167 0.000 1.133 274 D CA 0.630 54.456 54.000 -0.290 0.000 1.017 274 D CB 0.560 41.095 40.800 -0.442 0.000 1.077 274 D HN 0.281 nan 8.370 nan 0.000 0.503 275 K N 2.498 122.829 120.400 -0.115 0.000 2.218 275 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 275 K C 1.520 178.084 176.600 -0.060 0.000 1.046 275 K CA 1.039 57.282 56.287 -0.072 0.000 0.933 275 K CB -0.303 32.164 32.500 -0.054 0.000 0.728 275 K HN 0.345 nan 8.250 nan 0.000 0.454 276 E N 1.088 121.248 120.200 -0.066 0.000 1.957 276 E HA -0.113 4.236 4.350 -0.000 0.000 0.214 276 E C 1.614 178.192 176.600 -0.037 0.000 0.922 276 E CA 1.243 57.616 56.400 -0.046 0.000 0.977 276 E CB -0.707 28.968 29.700 -0.042 0.000 0.841 276 E HN 0.724 nan 8.360 nan 0.000 0.583 277 N N 0.270 118.951 118.700 -0.033 0.000 2.609 277 N HA -0.053 4.687 4.740 -0.000 0.000 0.190 277 N C -0.312 175.199 175.510 0.003 0.000 1.157 277 N CA -0.076 52.968 53.050 -0.009 0.000 0.918 277 N CB 0.432 38.927 38.487 0.013 0.000 0.978 277 N HN -0.096 nan 8.380 nan 0.000 0.448 278 V N 1.535 121.436 119.914 -0.021 0.000 2.350 278 V HA 0.112 4.232 4.120 -0.000 0.000 0.285 278 V C 1.094 177.204 176.094 0.026 0.000 1.014 278 V CA -0.398 61.914 62.300 0.021 0.000 0.831 278 V CB 1.725 33.516 31.823 -0.054 0.000 1.000 278 V HN -0.153 nan 8.190 nan 0.000 0.433 279 V N 3.904 123.851 119.914 0.055 0.000 2.275 279 V HA 0.119 4.239 4.120 -0.000 0.000 0.215 279 V C 1.233 177.367 176.094 0.067 0.000 1.008 279 V CA 1.556 63.880 62.300 0.040 0.000 1.036 279 V CB -0.294 31.544 31.823 0.023 0.000 0.663 279 V HN 0.889 nan 8.190 nan 0.000 0.468 280 A N -0.491 122.392 122.820 0.106 0.000 2.269 280 A HA 0.705 5.025 4.320 -0.000 0.000 0.327 280 A C -0.906 176.781 177.584 0.171 0.000 1.112 280 A CA -0.357 51.754 52.037 0.123 0.000 0.865 280 A CB 1.406 20.492 19.000 0.142 0.000 1.227 280 A HN 0.347 nan 8.150 nan 0.000 0.498 281 V N 1.375 121.386 119.914 0.162 0.000 2.808 281 V HA 0.388 4.508 4.120 -0.000 0.000 0.308 281 V C -1.301 174.925 176.094 0.220 0.000 1.099 281 V CA -1.048 61.375 62.300 0.205 0.000 0.920 281 V CB 2.270 34.174 31.823 0.135 0.000 1.014 281 V HN 0.879 nan 8.190 nan 0.000 0.425 282 N N 3.287 122.146 118.700 0.264 0.000 2.442 282 N HA 0.566 5.305 4.740 -0.000 0.000 0.274 282 N C -1.616 174.115 175.510 0.368 0.000 1.002 282 N CA -0.362 52.869 53.050 0.301 0.000 0.910 282 N CB 2.153 40.797 38.487 0.261 0.000 1.244 282 N HN 0.786 nan 8.380 nan 0.000 0.492 283 Y N 2.927 123.324 120.300 0.162 0.000 2.265 283 Y HA 0.289 4.839 4.550 -0.000 0.000 0.325 283 Y C -2.289 173.550 175.900 -0.102 0.000 1.190 283 Y CA -1.613 56.517 58.100 0.050 0.000 1.224 283 Y CB 1.587 40.098 38.460 0.085 0.000 1.200 283 Y HN 0.324 nan 8.280 nan 0.000 0.421 284 P HA -0.119 nan 4.420 nan 0.000 0.223 284 P C 1.296 178.261 177.300 -0.558 0.000 1.140 284 P CA 2.108 64.621 63.100 -0.978 0.000 0.783 284 P CB 0.262 31.556 31.700 -0.677 0.000 0.759 285 G N -1.260 107.101 108.800 -0.733 0.000 2.551 285 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.216 285 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.216 285 G C 0.416 175.426 174.900 0.184 0.000 1.137 285 G CA -0.118 44.807 45.100 -0.291 0.000 0.798 285 G HN 0.218 nan 8.290 nan 0.000 0.536 286 L N 0.895 122.226 121.223 0.180 0.000 2.410 286 L HA 0.190 4.530 4.340 -0.000 0.000 0.273 286 L C 1.453 178.271 176.870 -0.087 0.000 1.144 286 L CA -0.414 54.508 54.840 0.137 0.000 0.863 286 L CB 1.207 43.370 42.059 0.174 0.000 1.140 286 L HN 0.070 nan 8.230 nan 0.000 0.463 287 K N 0.759 120.862 120.400 -0.496 0.000 2.281 287 K HA -0.151 4.168 4.320 -0.000 0.000 0.203 287 K C 1.717 177.982 176.600 -0.558 0.000 1.046 287 K CA 1.729 57.303 56.287 -1.188 0.000 0.938 287 K CB -0.087 31.988 32.500 -0.707 0.000 0.737 287 K HN 0.837 nan 8.250 nan 0.000 0.458 288 T N -2.564 111.865 114.554 -0.208 0.000 3.148 288 T HA -0.064 4.286 4.350 -0.000 0.000 0.253 288 T C 0.461 175.170 174.700 0.014 0.000 1.134 288 T CA -0.144 61.911 62.100 -0.075 0.000 1.051 288 T CB -0.335 68.514 68.868 -0.031 0.000 0.959 288 T HN 0.137 nan 8.240 nan 0.000 0.525 289 H N 2.771 121.849 119.070 0.012 0.000 2.964 289 H HA 0.208 4.764 4.556 -0.000 0.000 0.328 289 H C -1.552 173.818 175.328 0.069 0.000 1.030 289 H CA -1.515 54.579 56.048 0.077 0.000 1.445 289 H CB 0.843 30.685 29.762 0.132 0.000 1.449 289 H HN -0.060 nan 8.280 nan 0.000 0.581 290 P HA -0.231 nan 4.420 nan 0.000 0.219 290 P C -0.178 177.037 177.300 -0.142 0.000 1.153 290 P CA 1.754 64.682 63.100 -0.286 0.000 0.865 290 P CB 0.258 31.741 31.700 -0.361 0.000 0.788 291 N N -2.703 115.943 118.700 -0.089 0.000 2.541 291 N HA 0.058 4.798 4.740 -0.000 0.000 0.297 291 N C 0.473 176.050 175.510 0.111 0.000 1.503 291 N CA -0.276 52.800 53.050 0.043 0.000 0.919 291 N CB -0.108 38.399 38.487 0.032 0.000 1.305 291 N HN 0.177 nan 8.380 nan 0.000 0.501 292 Y N 2.667 122.986 120.300 0.033 0.000 2.384 292 Y HA -0.212 4.338 4.550 -0.000 0.000 0.289 292 Y C 2.122 177.988 175.900 -0.058 0.000 1.152 292 Y CA 1.639 59.733 58.100 -0.009 0.000 1.258 292 Y CB 0.190 38.653 38.460 0.005 0.000 0.979 292 Y HN 0.242 nan 8.280 nan 0.000 0.549 293 D N -1.442 118.987 120.400 0.047 0.000 2.178 293 D HA -0.147 4.493 4.640 -0.000 0.000 0.202 293 D C 1.881 178.121 176.300 -0.100 0.000 0.974 293 D CA 1.553 55.548 54.000 -0.009 0.000 0.841 293 D CB -0.609 40.204 40.800 0.022 0.000 0.953 293 D HN 0.349 nan 8.370 nan 0.000 0.478 294 V N 0.963 120.801 119.914 -0.126 0.000 2.446 294 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 294 V C 2.960 178.878 176.094 -0.293 0.000 1.039 294 V CA 0.724 62.928 62.300 -0.161 0.000 1.045 294 V CB -0.112 31.637 31.823 -0.123 0.000 0.681 294 V HN 0.071 nan 8.190 nan 0.000 0.459 295 V N 0.517 120.148 119.914 -0.471 0.000 2.231 295 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 295 V C 2.341 178.088 176.094 -0.577 0.000 1.054 295 V CA 2.304 64.092 62.300 -0.853 0.000 1.015 295 V CB -0.725 30.470 31.823 -1.046 0.000 0.638 295 V HN 0.466 nan 8.190 nan 0.000 0.444 296 L N 0.200 121.104 121.223 -0.532 0.000 2.447 296 L HA -0.188 4.152 4.340 -0.000 0.000 0.225 296 L C 2.206 178.990 176.870 -0.142 0.000 1.148 296 L CA 1.710 56.365 54.840 -0.309 0.000 0.808 296 L CB -0.621 41.299 42.059 -0.231 0.000 0.928 296 L HN 0.569 nan 8.230 nan 0.000 0.448 297 K N -1.703 118.621 120.400 -0.127 0.000 2.373 297 K HA 0.115 4.435 4.320 -0.000 0.000 0.200 297 K C 1.432 178.034 176.600 0.005 0.000 1.054 297 K CA -0.008 56.273 56.287 -0.009 0.000 1.065 297 K CB 0.399 32.910 32.500 0.019 0.000 0.886 297 K HN 0.170 nan 8.250 nan 0.000 0.546 298 Q N -0.109 119.602 119.800 -0.148 0.000 2.254 298 Q HA 0.187 4.527 4.340 -0.000 0.000 0.259 298 Q C -0.381 175.576 176.000 -0.071 0.000 0.815 298 Q CA -0.112 55.488 55.803 -0.339 0.000 0.961 298 Q CB 0.884 29.282 28.738 -0.566 0.000 1.140 298 Q HN 0.388 nan 8.270 nan 0.000 0.502 299 H N 1.333 120.261 119.070 -0.237 0.000 2.552 299 H HA 0.237 4.793 4.556 -0.000 0.000 0.311 299 H C -0.243 174.973 175.328 -0.187 0.000 1.071 299 H CA -0.607 55.312 56.048 -0.216 0.000 1.307 299 H CB 1.057 30.672 29.762 -0.243 0.000 1.416 299 H HN 0.020 nan 8.280 nan 0.000 0.464 300 R N 3.368 123.791 120.500 -0.128 0.000 2.502 300 R HA -0.133 4.206 4.340 -0.000 0.000 0.292 300 R C -0.414 175.800 176.300 -0.143 0.000 0.998 300 R CA 0.144 56.132 56.100 -0.187 0.000 1.056 300 R CB 0.059 30.114 30.300 -0.409 0.000 0.939 300 R HN 0.779 nan 8.270 nan 0.000 0.411 301 D N 2.804 123.149 120.400 -0.092 0.000 3.070 301 D HA -0.297 4.343 4.640 -0.000 0.000 0.220 301 D C 0.395 176.675 176.300 -0.033 0.000 1.176 301 D CA 1.534 55.505 54.000 -0.048 0.000 0.924 301 D CB -1.148 39.632 40.800 -0.034 0.000 1.124 301 D HN 0.901 nan 8.370 nan 0.000 0.411 302 A N -1.421 121.364 122.820 -0.058 0.000 2.925 302 A HA -0.259 4.061 4.320 -0.000 0.000 0.265 302 A C 0.551 178.107 177.584 -0.047 0.000 1.419 302 A CA 0.963 52.939 52.037 -0.102 0.000 0.807 302 A CB -2.071 16.863 19.000 -0.111 0.000 1.043 302 A HN 0.466 nan 8.150 nan 0.000 0.600 303 L N -0.942 120.280 121.223 -0.001 0.000 2.453 303 L HA 0.361 4.701 4.340 -0.000 0.000 0.272 303 L C 1.794 178.678 176.870 0.024 0.000 1.182 303 L CA 0.443 55.304 54.840 0.035 0.000 0.858 303 L CB 0.673 42.751 42.059 0.032 0.000 1.120 303 L HN 0.513 nan 8.230 nan 0.000 0.474 304 G N 1.511 110.267 108.800 -0.074 0.000 2.511 304 G HA2 0.382 4.342 3.960 -0.000 0.000 0.217 304 G HA3 0.382 4.342 3.960 -0.000 0.000 0.217 304 G C 0.715 175.507 174.900 -0.180 0.000 1.133 304 G CA 0.619 45.430 45.100 -0.482 0.000 0.792 304 G HN 1.035 nan 8.290 nan 0.000 0.539 305 G N -1.696 107.165 108.800 0.102 0.000 2.466 305 G HA2 0.299 4.258 3.960 -0.000 0.000 0.316 305 G HA3 0.299 4.258 3.960 -0.000 0.000 0.316 305 G C 0.722 175.798 174.900 0.293 0.000 1.270 305 G CA -0.050 45.121 45.100 0.120 0.000 0.982 305 G HN 0.963 nan 8.290 nan 0.000 0.506 306 G N -0.688 108.246 108.800 0.223 0.000 2.921 306 G HA2 0.437 4.397 3.960 -0.000 0.000 0.213 306 G HA3 0.437 4.397 3.960 -0.000 0.000 0.213 306 G C 0.823 175.856 174.900 0.222 0.000 1.143 306 G CA 0.622 45.866 45.100 0.240 0.000 0.764 306 G HN 0.557 nan 8.290 nan 0.000 0.542 307 M N 1.074 120.818 119.600 0.240 0.000 2.216 307 M HA 0.529 5.009 4.480 -0.000 0.000 0.356 307 M C -0.670 175.822 176.300 0.319 0.000 1.205 307 M CA -0.410 55.014 55.300 0.207 0.000 1.122 307 M CB 1.259 33.931 32.600 0.121 0.000 1.571 307 M HN -0.144 nan 8.290 nan 0.000 0.464 308 I N 0.694 121.412 120.570 0.246 0.000 2.686 308 I HA 0.405 4.575 4.170 -0.000 0.000 0.295 308 I C -0.347 175.934 176.117 0.275 0.000 1.114 308 I CA -0.461 60.988 61.300 0.248 0.000 1.038 308 I CB 2.509 40.546 38.000 0.062 0.000 1.238 308 I HN 0.650 nan 8.210 nan 0.000 0.420 309 S N 5.561 121.439 115.700 0.297 0.000 2.526 309 S HA 0.895 5.364 4.470 -0.000 0.000 0.293 309 S C -1.189 173.615 174.600 0.340 0.000 1.092 309 S CA -0.435 57.926 58.200 0.269 0.000 0.980 309 S CB 1.235 64.564 63.200 0.214 0.000 1.048 309 S HN 0.479 nan 8.310 nan 0.000 0.483 310 F N 2.436 122.410 119.950 0.039 0.000 2.725 310 F HA 0.662 5.189 4.527 -0.000 0.000 0.309 310 F C -1.329 174.460 175.800 -0.020 0.000 1.132 310 F CA -1.114 56.890 58.000 0.007 0.000 0.957 310 F CB 0.972 39.947 39.000 -0.042 0.000 1.286 310 F HN 0.624 nan 8.300 nan 0.000 0.440 311 R N 4.449 124.894 120.500 -0.092 0.000 2.494 311 R HA 0.802 5.141 4.340 -0.000 0.000 0.305 311 R C -0.769 175.496 176.300 -0.058 0.000 0.959 311 R CA -0.837 55.148 56.100 -0.191 0.000 0.864 311 R CB 2.092 32.391 30.300 -0.001 0.000 1.159 311 R HN 0.870 nan 8.270 nan 0.000 0.446 312 I N -0.674 119.808 120.570 -0.147 0.000 2.834 312 I HA 0.357 4.527 4.170 -0.000 0.000 0.305 312 I C 0.922 177.026 176.117 -0.022 0.000 1.008 312 I CA -1.074 60.225 61.300 -0.003 0.000 1.273 312 I CB 0.924 38.912 38.000 -0.020 0.000 1.432 312 I HN 0.767 nan 8.210 nan 0.000 0.557 313 K N 3.209 123.609 120.400 -0.001 0.000 3.387 313 K HA 0.468 4.788 4.320 -0.000 0.000 0.300 313 K C 0.235 176.819 176.600 -0.027 0.000 0.980 313 K CA 0.545 56.821 56.287 -0.018 0.000 1.098 313 K CB -1.379 31.115 32.500 -0.011 0.000 1.227 313 K HN 0.999 nan 8.250 nan 0.000 0.367 314 G N -1.463 107.311 108.800 -0.042 0.000 2.772 314 G HA2 0.702 4.662 3.960 -0.000 0.000 0.284 314 G HA3 0.702 4.662 3.960 -0.000 0.000 0.284 314 G C -0.161 174.700 174.900 -0.066 0.000 1.217 314 G CA 0.081 45.155 45.100 -0.043 0.000 0.831 314 G HN 0.889 nan 8.290 nan 0.000 0.523 315 G N -2.359 106.407 108.800 -0.056 0.000 2.733 315 G HA2 0.644 4.604 3.960 -0.000 0.000 0.288 315 G HA3 0.644 4.604 3.960 -0.000 0.000 0.288 315 G C 1.122 175.992 174.900 -0.050 0.000 1.373 315 G CA 0.687 45.747 45.100 -0.066 0.000 0.895 315 G HN 1.645 nan 8.290 nan 0.000 0.479 316 A N -0.243 122.547 122.820 -0.050 0.000 2.000 316 A HA -0.287 4.033 4.320 -0.000 0.000 0.235 316 A C 2.126 179.700 177.584 -0.016 0.000 1.669 316 A CA 2.870 54.888 52.037 -0.032 0.000 0.728 316 A CB -0.657 18.328 19.000 -0.025 0.000 0.836 316 A HN 0.634 nan 8.150 nan 0.000 0.534 317 E N -0.718 119.475 120.200 -0.012 0.000 1.998 317 E HA -0.086 4.264 4.350 -0.000 0.000 0.196 317 E C 2.482 179.092 176.600 0.016 0.000 1.003 317 E CA 1.256 57.658 56.400 0.003 0.000 0.829 317 E CB -1.363 28.338 29.700 0.002 0.000 0.777 317 E HN 0.712 nan 8.360 nan 0.000 0.460 318 A N 1.849 124.677 122.820 0.013 0.000 1.969 318 A HA -0.316 4.003 4.320 -0.000 0.000 0.223 318 A C 2.418 180.036 177.584 0.056 0.000 1.218 318 A CA 3.418 55.476 52.037 0.035 0.000 0.667 318 A CB -0.983 18.023 19.000 0.010 0.000 0.826 318 A HN 0.345 nan 8.150 nan 0.000 0.472 319 A N -1.781 121.043 122.820 0.005 0.000 1.840 319 A HA -0.015 4.305 4.320 -0.000 0.000 0.214 319 A C 2.451 180.078 177.584 0.073 0.000 1.198 319 A CA 1.973 54.011 52.037 0.001 0.000 0.608 319 A CB -1.126 17.831 19.000 -0.072 0.000 0.839 319 A HN 0.521 nan 8.150 nan 0.000 0.443 320 S N -0.690 115.034 115.700 0.041 0.000 2.402 320 S HA -0.196 4.274 4.470 -0.000 0.000 0.233 320 S C 2.054 176.690 174.600 0.061 0.000 1.030 320 S CA 2.058 60.284 58.200 0.043 0.000 1.003 320 S CB -0.291 62.923 63.200 0.023 0.000 0.813 320 S HN 0.558 nan 8.310 nan 0.000 0.477 321 K N 0.830 121.275 120.400 0.075 0.000 1.973 321 K HA -0.021 4.299 4.320 -0.000 0.000 0.210 321 K C 1.663 178.334 176.600 0.118 0.000 1.045 321 K CA 1.680 58.016 56.287 0.081 0.000 0.937 321 K CB -0.963 31.588 32.500 0.086 0.000 0.721 321 K HN 0.292 nan 8.250 nan 0.000 0.438 322 F N 1.217 121.172 119.950 0.008 0.000 2.115 322 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 322 F C 1.851 177.658 175.800 0.011 0.000 1.092 322 F CA 1.967 59.978 58.000 0.019 0.000 1.245 322 F CB -0.707 38.317 39.000 0.040 0.000 0.995 322 F HN 0.175 nan 8.300 nan 0.000 0.481 323 A N -1.431 121.481 122.820 0.155 0.000 2.131 323 A HA -0.143 4.176 4.320 -0.000 0.000 0.220 323 A C 2.189 179.758 177.584 -0.024 0.000 1.158 323 A CA 2.128 54.201 52.037 0.060 0.000 0.665 323 A CB -0.724 18.327 19.000 0.085 0.000 0.795 323 A HN 0.473 nan 8.150 nan 0.000 0.460 324 S N -1.655 114.024 115.700 -0.035 0.000 2.641 324 S HA 0.026 4.496 4.470 -0.000 0.000 0.239 324 S C 1.965 176.523 174.600 -0.071 0.000 1.081 324 S CA 0.512 58.689 58.200 -0.039 0.000 0.904 324 S CB 0.027 63.221 63.200 -0.009 0.000 0.803 324 S HN 0.530 nan 8.310 nan 0.000 0.510 325 S N 2.531 118.183 115.700 -0.080 0.000 2.423 325 S HA -0.093 4.377 4.470 -0.000 0.000 0.238 325 S C 1.155 175.672 174.600 -0.138 0.000 1.028 325 S CA 1.264 59.413 58.200 -0.085 0.000 1.000 325 S CB -0.852 62.313 63.200 -0.057 0.000 0.797 325 S HN 0.824 nan 8.310 nan 0.000 0.487 326 T N 0.436 114.848 114.554 -0.237 0.000 2.946 326 T HA 0.157 4.507 4.350 -0.000 0.000 0.311 326 T C 0.753 175.403 174.700 -0.083 0.000 1.063 326 T CA -0.245 61.717 62.100 -0.230 0.000 1.139 326 T CB 1.105 69.810 68.868 -0.273 0.000 0.994 326 T HN 0.325 nan 8.240 nan 0.000 0.547 327 R N 1.479 121.958 120.500 -0.035 0.000 2.167 327 R HA 0.262 4.602 4.340 -0.000 0.000 0.195 327 R C 2.082 178.389 176.300 0.012 0.000 1.027 327 R CA -0.044 56.048 56.100 -0.012 0.000 1.114 327 R CB -0.041 30.250 30.300 -0.015 0.000 1.075 327 R HN 0.717 nan 8.270 nan 0.000 0.538 328 L N 0.407 121.659 121.223 0.048 0.000 2.068 328 L HA 0.128 4.468 4.340 -0.000 0.000 0.204 328 L C 0.313 177.179 176.870 -0.007 0.000 1.076 328 L CA 0.449 55.293 54.840 0.007 0.000 0.753 328 L CB -0.217 41.834 42.059 -0.014 0.000 0.910 328 L HN -0.004 nan 8.230 nan 0.000 0.439 329 F N 0.492 120.396 119.950 -0.077 0.000 2.484 329 F HA 0.103 4.630 4.527 -0.000 0.000 0.360 329 F C 0.704 176.469 175.800 -0.059 0.000 1.101 329 F CA -0.094 57.871 58.000 -0.058 0.000 1.251 329 F CB 0.485 39.454 39.000 -0.052 0.000 1.132 329 F HN -0.219 nan 8.300 nan 0.000 0.570 330 T N 5.510 120.122 114.554 0.097 0.000 2.749 330 T HA 0.328 4.678 4.350 -0.000 0.000 0.287 330 T C -0.379 174.359 174.700 0.063 0.000 0.970 330 T CA -0.554 61.576 62.100 0.051 0.000 0.980 330 T CB 0.758 69.631 68.868 0.008 0.000 0.924 330 T HN 0.369 nan 8.240 nan 0.000 0.456 331 L N 4.058 125.310 121.223 0.049 0.000 2.490 331 L HA 0.536 4.876 4.340 -0.000 0.000 0.274 331 L C 0.222 177.114 176.870 0.037 0.000 1.201 331 L CA 0.926 55.795 54.840 0.048 0.000 0.869 331 L CB -0.557 41.521 42.059 0.032 0.000 1.123 331 L HN 0.944 nan 8.230 nan 0.000 0.484 332 A N 3.540 126.384 122.820 0.041 0.000 3.092 332 A HA 0.548 4.868 4.320 -0.000 0.000 0.281 332 A C -1.103 176.502 177.584 0.035 0.000 1.016 332 A CA -0.650 51.405 52.037 0.031 0.000 0.556 332 A CB 0.165 19.181 19.000 0.026 0.000 1.597 332 A HN 0.547 nan 8.150 nan 0.000 0.752 333 E N -0.001 120.220 120.200 0.034 0.000 2.396 333 E HA 0.699 5.049 4.350 -0.000 0.000 0.251 333 E C 0.204 176.837 176.600 0.054 0.000 0.949 333 E CA 0.364 56.789 56.400 0.043 0.000 0.834 333 E CB 1.586 31.309 29.700 0.039 0.000 1.309 333 E HN 1.664 nan 8.360 nan 0.000 0.405 334 S N -1.335 114.419 115.700 0.089 0.000 3.845 334 S HA -0.169 4.301 4.470 -0.000 0.000 0.641 334 S C -0.810 173.812 174.600 0.036 0.000 1.900 334 S CA 0.978 59.231 58.200 0.090 0.000 2.062 334 S CB -0.750 62.480 63.200 0.050 0.000 0.327 334 S HN 0.709 nan 8.310 nan 0.000 1.788 335 L N -2.931 118.270 121.223 -0.036 0.000 3.076 335 L HA 0.743 5.082 4.340 -0.000 0.000 0.298 335 L C 1.110 177.780 176.870 -0.333 0.000 0.928 335 L CA 0.059 54.814 54.840 -0.142 0.000 1.047 335 L CB 0.099 42.066 42.059 -0.154 0.000 1.632 335 L HN 2.377 nan 8.230 nan 0.000 0.356 336 G N -0.951 107.516 108.800 -0.556 0.000 2.187 336 G HA2 0.012 3.972 3.960 -0.000 0.000 0.261 336 G HA3 0.012 3.972 3.960 -0.000 0.000 0.261 336 G C 0.490 174.937 174.900 -0.755 0.000 1.000 336 G CA 0.752 45.066 45.100 -1.310 0.000 0.718 336 G HN 1.453 nan 8.290 nan 0.000 0.519 337 G N -1.224 107.334 108.800 -0.404 0.000 2.580 337 G HA2 0.536 4.496 3.960 -0.000 0.000 0.278 337 G HA3 0.536 4.496 3.960 -0.000 0.000 0.278 337 G C 1.163 175.900 174.900 -0.271 0.000 1.212 337 G CA -0.153 44.778 45.100 -0.282 0.000 0.939 337 G HN 0.552 nan 8.290 nan 0.000 0.513 338 I N -0.809 119.601 120.570 -0.266 0.000 2.546 338 I HA 0.023 4.193 4.170 -0.000 0.000 0.255 338 I C 0.711 176.707 176.117 -0.202 0.000 1.163 338 I CA 0.607 61.743 61.300 -0.273 0.000 1.457 338 I CB -0.006 37.775 38.000 -0.366 0.000 1.092 338 I HN 0.507 nan 8.210 nan 0.000 0.434 339 E N 1.082 121.176 120.200 -0.177 0.000 2.191 339 E HA 0.257 4.607 4.350 -0.000 0.000 0.274 339 E C -0.640 175.845 176.600 -0.192 0.000 0.948 339 E CA -0.621 55.677 56.400 -0.170 0.000 0.802 339 E CB 1.278 30.903 29.700 -0.126 0.000 1.137 339 E HN -0.070 nan 8.360 nan 0.000 0.397 340 S N 2.137 117.670 115.700 -0.280 0.000 2.560 340 S HA 0.320 4.790 4.470 -0.000 0.000 0.284 340 S C 0.228 174.735 174.600 -0.156 0.000 1.327 340 S CA -0.174 57.803 58.200 -0.372 0.000 1.055 340 S CB 0.030 62.637 63.200 -0.989 0.000 0.868 340 S HN 0.396 nan 8.310 nan 0.000 0.506 341 L N 2.618 123.853 121.223 0.020 0.000 2.479 341 L HA 0.724 5.064 4.340 -0.000 0.000 0.255 341 L C -1.034 175.989 176.870 0.255 0.000 1.026 341 L CA -0.984 53.925 54.840 0.115 0.000 0.842 341 L CB 1.743 43.825 42.059 0.038 0.000 1.444 341 L HN 0.585 nan 8.230 nan 0.000 0.409 342 L N -0.205 121.142 121.223 0.207 0.000 2.482 342 L HA 0.769 5.108 4.340 -0.000 0.000 0.263 342 L C -1.565 175.387 176.870 0.137 0.000 0.957 342 L CA -0.278 54.688 54.840 0.209 0.000 0.836 342 L CB 2.504 44.704 42.059 0.234 0.000 1.324 342 L HN 0.723 nan 8.230 nan 0.000 0.406 343 E N 2.876 123.150 120.200 0.122 0.000 2.367 343 E HA 0.450 4.800 4.350 -0.000 0.000 0.273 343 E C -1.857 174.785 176.600 0.070 0.000 0.903 343 E CA -0.635 55.814 56.400 0.083 0.000 0.764 343 E CB 3.213 32.952 29.700 0.065 0.000 1.252 343 E HN 0.599 nan 8.360 nan 0.000 0.446 344 V N 6.215 126.158 119.914 0.048 0.000 2.270 344 V HA 0.179 4.299 4.120 -0.000 0.000 0.263 344 V C -1.337 174.780 176.094 0.039 0.000 1.066 344 V CA -1.350 60.971 62.300 0.034 0.000 0.857 344 V CB 0.728 32.565 31.823 0.023 0.000 1.099 344 V HN 0.581 nan 8.190 nan 0.000 0.476 345 P HA -0.353 nan 4.420 nan 0.000 0.219 345 P C 1.659 179.029 177.300 0.116 0.000 1.161 345 P CA 2.570 65.724 63.100 0.091 0.000 0.909 345 P CB 0.281 32.112 31.700 0.217 0.000 0.793 346 A N 0.099 122.990 122.820 0.117 0.000 1.870 346 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 346 A C 2.526 180.143 177.584 0.054 0.000 1.286 346 A CA 3.949 56.038 52.037 0.085 0.000 0.682 346 A CB -1.944 17.085 19.000 0.048 0.000 0.844 346 A HN 0.214 nan 8.150 nan 0.000 0.460 347 V N -2.859 117.072 119.914 0.027 0.000 2.239 347 V HA -0.211 3.909 4.120 -0.000 0.000 0.236 347 V C 2.352 178.443 176.094 -0.006 0.000 1.040 347 V CA 1.922 64.228 62.300 0.010 0.000 0.996 347 V CB -1.411 30.416 31.823 0.007 0.000 0.640 347 V HN 0.558 nan 8.190 nan 0.000 0.456 348 M N 0.389 119.984 119.600 -0.009 0.000 2.706 348 M HA -0.226 4.253 4.480 -0.000 0.000 0.266 348 M C 2.195 178.454 176.300 -0.069 0.000 1.060 348 M CA 3.175 58.459 55.300 -0.026 0.000 1.070 348 M CB -1.049 31.543 32.600 -0.014 0.000 1.241 348 M HN 0.611 nan 8.290 nan 0.000 0.488 349 T N -1.247 113.234 114.554 -0.121 0.000 2.975 349 T HA -0.064 4.286 4.350 -0.000 0.000 0.220 349 T C 0.706 175.257 174.700 -0.249 0.000 1.011 349 T CA 0.410 62.348 62.100 -0.270 0.000 1.880 349 T CB -0.615 67.957 68.868 -0.492 0.000 1.348 349 T HN 0.341 nan 8.240 nan 0.000 0.415 350 H N 1.863 120.866 119.070 -0.112 0.000 5.514 350 H HA 0.018 4.574 4.556 -0.000 0.000 0.135 350 H C 1.447 176.721 175.328 -0.089 0.000 0.550 350 H CA 0.287 56.267 56.048 -0.113 0.000 1.297 350 H CB -1.090 28.612 29.762 -0.100 0.000 1.439 350 H HN 0.519 nan 8.280 nan 0.000 1.016 351 G N 1.004 109.794 108.800 -0.018 0.000 2.654 351 G HA2 -0.108 3.851 3.960 -0.000 0.000 0.215 351 G HA3 -0.108 3.851 3.960 -0.000 0.000 0.215 351 G C 1.559 176.444 174.900 -0.026 0.000 1.310 351 G CA 0.221 45.310 45.100 -0.019 0.000 0.866 351 G HN 0.547 nan 8.290 nan 0.000 0.558 352 G N 0.303 109.078 108.800 -0.042 0.000 3.106 352 G HA2 0.286 4.246 3.960 -0.000 0.000 0.230 352 G HA3 0.286 4.246 3.960 -0.000 0.000 0.230 352 G C -0.136 174.720 174.900 -0.074 0.000 0.949 352 G CA 0.040 45.110 45.100 -0.051 0.000 1.827 352 G HN 0.372 nan 8.290 nan 0.000 0.573 353 I N 0.091 120.624 120.570 -0.061 0.000 2.540 353 I HA 0.184 4.354 4.170 -0.000 0.000 0.280 353 I C -2.429 173.652 176.117 -0.060 0.000 1.083 353 I CA -1.968 59.283 61.300 -0.082 0.000 1.080 353 I CB 2.587 40.526 38.000 -0.101 0.000 1.205 353 I HN -0.109 nan 8.210 nan 0.000 0.459 354 P HA -0.141 nan 4.420 nan 0.000 0.263 354 P C 0.822 178.099 177.300 -0.038 0.000 1.162 354 P CA 0.366 63.442 63.100 -0.039 0.000 0.758 354 P CB 0.653 32.331 31.700 -0.037 0.000 0.773 355 K N 3.355 123.741 120.400 -0.024 0.000 2.366 355 K HA -0.297 4.023 4.320 -0.000 0.000 0.202 355 K C 1.958 178.548 176.600 -0.016 0.000 1.045 355 K CA 1.964 58.242 56.287 -0.015 0.000 0.934 355 K CB -0.184 32.311 32.500 -0.007 0.000 0.746 355 K HN 0.514 nan 8.250 nan 0.000 0.470 356 E N 0.507 120.692 120.200 -0.023 0.000 2.048 356 E HA -0.252 4.097 4.350 -0.000 0.000 0.202 356 E C 1.902 178.483 176.600 -0.032 0.000 1.021 356 E CA 1.950 58.336 56.400 -0.023 0.000 0.825 356 E CB -1.021 28.662 29.700 -0.029 0.000 0.756 356 E HN 0.626 nan 8.360 nan 0.000 0.454 357 A N 0.188 122.974 122.820 -0.058 0.000 2.021 357 A HA 0.084 4.404 4.320 -0.000 0.000 0.216 357 A C 2.090 179.614 177.584 -0.099 0.000 1.163 357 A CA 0.758 52.744 52.037 -0.085 0.000 0.676 357 A CB -0.010 18.917 19.000 -0.122 0.000 0.818 357 A HN 0.368 nan 8.150 nan 0.000 0.453 358 R N 0.210 120.662 120.500 -0.081 0.000 4.160 358 R HA 0.098 4.438 4.340 -0.000 0.000 0.216 358 R C -0.190 176.121 176.300 0.018 0.000 2.009 358 R CA 0.289 56.346 56.100 -0.072 0.000 1.664 358 R CB -0.048 30.227 30.300 -0.043 0.000 1.216 358 R HN 0.419 nan 8.270 nan 0.000 0.648 359 E N -1.606 118.602 120.200 0.014 0.000 2.537 359 E HA 0.076 4.426 4.350 -0.000 0.000 0.191 359 E C 0.941 177.548 176.600 0.011 0.000 0.987 359 E CA 0.525 57.008 56.400 0.138 0.000 1.607 359 E CB -0.164 29.631 29.700 0.158 0.000 2.499 359 E HN 0.250 nan 8.360 nan 0.000 1.073 360 A N 1.051 123.845 122.820 -0.043 0.000 1.843 360 A HA 0.007 4.327 4.320 -0.000 0.000 0.213 360 A C 2.173 179.687 177.584 -0.117 0.000 1.239 360 A CA 1.701 53.699 52.037 -0.064 0.000 0.606 360 A CB -0.674 18.297 19.000 -0.049 0.000 0.903 360 A HN 0.114 nan 8.150 nan 0.000 0.455 361 S N -1.910 113.711 115.700 -0.132 0.000 2.465 361 S HA 0.161 4.630 4.470 -0.000 0.000 0.241 361 S C 1.363 175.852 174.600 -0.185 0.000 1.000 361 S CA 1.960 60.074 58.200 -0.143 0.000 0.964 361 S CB -0.219 62.886 63.200 -0.159 0.000 0.763 361 S HN 1.728 nan 8.310 nan 0.000 0.512 362 G N -0.841 107.799 108.800 -0.267 0.000 2.545 362 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.195 362 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.195 362 G C 0.208 174.868 174.900 -0.400 0.000 1.009 362 G CA -0.126 44.741 45.100 -0.389 0.000 0.703 362 G HN 0.507 nan 8.290 nan 0.000 0.479 363 V N 3.421 123.188 119.914 -0.245 0.000 2.107 363 V HA 0.145 4.265 4.120 -0.000 0.000 0.229 363 V C 0.863 176.962 176.094 0.008 0.000 1.545 363 V CA 0.385 62.603 62.300 -0.136 0.000 1.546 363 V CB -1.635 30.047 31.823 -0.236 0.000 1.542 363 V HN 0.302 nan 8.190 nan 0.000 0.492 364 F N 2.287 122.208 119.950 -0.049 0.000 2.578 364 F HA -0.026 4.500 4.527 -0.000 0.000 0.381 364 F C 1.783 177.552 175.800 -0.053 0.000 1.069 364 F CA -0.161 57.808 58.000 -0.051 0.000 1.231 364 F CB 0.525 39.495 39.000 -0.049 0.000 1.086 364 F HN 0.423 nan 8.300 nan 0.000 0.564 365 D N 2.762 123.255 120.400 0.154 0.000 2.228 365 D HA -0.218 4.422 4.640 -0.000 0.000 0.203 365 D C 1.052 177.352 176.300 -0.001 0.000 0.988 365 D CA 1.467 55.492 54.000 0.043 0.000 0.864 365 D CB -0.003 40.799 40.800 0.004 0.000 0.928 365 D HN 0.626 nan 8.370 nan 0.000 0.469 366 D N -0.044 120.339 120.400 -0.028 0.000 2.525 366 D HA 0.030 4.670 4.640 -0.000 0.000 0.229 366 D C 0.293 176.530 176.300 -0.105 0.000 1.202 366 D CA -0.530 53.423 54.000 -0.079 0.000 0.828 366 D CB -0.430 40.298 40.800 -0.120 0.000 1.008 366 D HN 0.127 nan 8.370 nan 0.000 0.493 367 L N 0.830 122.023 121.223 -0.049 0.000 2.275 367 L HA 0.339 4.679 4.340 -0.000 0.000 0.288 367 L C -0.822 175.935 176.870 -0.188 0.000 1.046 367 L CA -0.650 54.127 54.840 -0.104 0.000 0.805 367 L CB 1.768 43.846 42.059 0.032 0.000 1.193 367 L HN -0.172 nan 8.230 nan 0.000 0.426 368 V N 6.365 126.016 119.914 -0.437 0.000 2.333 368 V HA 0.442 4.562 4.120 -0.000 0.000 0.274 368 V C 0.182 176.176 176.094 -0.168 0.000 1.028 368 V CA -0.575 61.500 62.300 -0.376 0.000 0.851 368 V CB 1.147 32.536 31.823 -0.722 0.000 1.000 368 V HN 0.786 nan 8.190 nan 0.000 0.456 369 R N 6.202 126.716 120.500 0.023 0.000 2.368 369 R HA 0.757 5.097 4.340 -0.000 0.000 0.302 369 R C -0.727 175.685 176.300 0.186 0.000 1.002 369 R CA -0.458 55.718 56.100 0.126 0.000 0.929 369 R CB 1.109 31.488 30.300 0.131 0.000 1.073 369 R HN 0.809 nan 8.270 nan 0.000 0.464 370 I N -0.181 120.524 120.570 0.226 0.000 2.619 370 I HA 0.392 4.562 4.170 -0.000 0.000 0.292 370 I C -1.016 175.241 176.117 0.232 0.000 1.100 370 I CA -0.765 60.693 61.300 0.263 0.000 1.043 370 I CB 2.494 40.675 38.000 0.302 0.000 1.239 370 I HN 0.477 nan 8.210 nan 0.000 0.420 371 S N 5.139 120.971 115.700 0.220 0.000 2.461 371 S HA 0.510 4.980 4.470 -0.000 0.000 0.322 371 S C -0.322 174.347 174.600 0.115 0.000 1.063 371 S CA -0.484 57.785 58.200 0.115 0.000 1.120 371 S CB 0.571 63.778 63.200 0.011 0.000 0.968 371 S HN 0.485 nan 8.310 nan 0.000 0.467 372 V N 5.807 125.791 119.914 0.117 0.000 2.521 372 V HA 0.398 4.518 4.120 -0.000 0.000 0.286 372 V C 1.467 177.515 176.094 -0.077 0.000 1.034 372 V CA 0.254 62.572 62.300 0.030 0.000 1.045 372 V CB 0.484 32.349 31.823 0.070 0.000 0.974 372 V HN 0.918 nan 8.190 nan 0.000 0.480 373 G N 3.809 112.484 108.800 -0.209 0.000 2.630 373 G HA2 0.503 4.463 3.960 -0.000 0.000 0.223 373 G HA3 0.503 4.463 3.960 -0.000 0.000 0.223 373 G C 0.409 175.219 174.900 -0.149 0.000 1.434 373 G CA -0.289 44.696 45.100 -0.192 0.000 1.057 373 G HN 0.937 nan 8.290 nan 0.000 0.570 374 I N -1.855 118.625 120.570 -0.150 0.000 3.762 374 I HA 0.446 4.616 4.170 -0.000 0.000 0.333 374 I C -0.461 175.588 176.117 -0.113 0.000 1.566 374 I CA -0.477 60.754 61.300 -0.116 0.000 1.129 374 I CB 0.342 38.276 38.000 -0.110 0.000 1.218 374 I HN 0.032 nan 8.210 nan 0.000 0.456 375 E N 1.612 121.727 120.200 -0.142 0.000 2.376 375 E HA 0.105 4.455 4.350 -0.000 0.000 0.254 375 E C -0.009 176.534 176.600 -0.095 0.000 1.213 375 E CA -0.389 55.936 56.400 -0.124 0.000 0.945 375 E CB 0.340 29.945 29.700 -0.159 0.000 1.057 375 E HN 0.212 nan 8.360 nan 0.000 0.479 376 D N 0.028 120.384 120.400 -0.074 0.000 2.525 376 D HA -0.084 4.556 4.640 -0.000 0.000 0.235 376 D C 0.345 176.614 176.300 -0.052 0.000 1.137 376 D CA 0.438 54.405 54.000 -0.054 0.000 0.868 376 D CB 0.878 41.651 40.800 -0.044 0.000 1.180 376 D HN 0.315 nan 8.370 nan 0.000 0.465 377 T N 3.309 117.840 114.554 -0.039 0.000 2.595 377 T HA -0.165 4.185 4.350 -0.000 0.000 0.264 377 T C 1.251 175.930 174.700 -0.035 0.000 1.058 377 T CA 1.134 63.215 62.100 -0.031 0.000 1.166 377 T CB -0.120 68.736 68.868 -0.019 0.000 0.863 377 T HN 0.500 nan 8.240 nan 0.000 0.415 378 D N 1.267 121.645 120.400 -0.037 0.000 2.123 378 D HA -0.108 4.532 4.640 -0.000 0.000 0.196 378 D C 1.875 178.146 176.300 -0.049 0.000 0.992 378 D CA 1.187 55.158 54.000 -0.048 0.000 0.833 378 D CB -0.472 40.305 40.800 -0.038 0.000 0.954 378 D HN 0.369 nan 8.370 nan 0.000 0.455 379 D N 0.234 120.610 120.400 -0.039 0.000 2.149 379 D HA -0.094 4.546 4.640 -0.000 0.000 0.198 379 D C 2.266 178.556 176.300 -0.017 0.000 0.990 379 D CA 0.503 54.483 54.000 -0.034 0.000 0.839 379 D CB -0.243 40.534 40.800 -0.039 0.000 0.948 379 D HN 0.236 nan 8.370 nan 0.000 0.460 380 L N -0.400 120.818 121.223 -0.009 0.000 2.068 380 L HA -0.047 4.293 4.340 -0.000 0.000 0.204 380 L C 2.179 179.101 176.870 0.087 0.000 1.076 380 L CA 0.211 55.101 54.840 0.083 0.000 0.753 380 L CB -0.407 41.674 42.059 0.037 0.000 0.910 380 L HN 0.064 nan 8.230 nan 0.000 0.439 381 L N 0.612 121.818 121.223 -0.027 0.000 1.944 381 L HA -0.273 4.066 4.340 -0.000 0.000 0.218 381 L C 2.503 179.218 176.870 -0.258 0.000 1.075 381 L CA 1.995 56.730 54.840 -0.176 0.000 0.767 381 L CB -0.673 41.261 42.059 -0.209 0.000 0.890 381 L HN 0.201 nan 8.230 nan 0.000 0.434 382 E N -0.422 119.664 120.200 -0.191 0.000 2.208 382 E HA -0.308 4.042 4.350 -0.000 0.000 0.202 382 E C 1.839 178.374 176.600 -0.109 0.000 1.014 382 E CA 1.701 58.005 56.400 -0.160 0.000 0.819 382 E CB -0.355 29.291 29.700 -0.089 0.000 0.735 382 E HN 0.707 nan 8.360 nan 0.000 0.469 383 D N -1.180 119.188 120.400 -0.054 0.000 2.123 383 D HA -0.097 4.543 4.640 -0.000 0.000 0.200 383 D C 1.785 178.060 176.300 -0.043 0.000 0.976 383 D CA 1.042 55.036 54.000 -0.011 0.000 0.831 383 D CB -0.004 40.847 40.800 0.086 0.000 0.974 383 D HN 0.135 nan 8.370 nan 0.000 0.469 384 I N 1.035 121.569 120.570 -0.060 0.000 2.208 384 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 384 I C 2.109 178.281 176.117 0.092 0.000 1.097 384 I CA 1.293 62.591 61.300 -0.003 0.000 1.363 384 I CB -0.835 37.134 38.000 -0.052 0.000 1.051 384 I HN 0.167 nan 8.210 nan 0.000 0.413 385 K N 0.376 120.734 120.400 -0.069 0.000 1.977 385 K HA -0.257 4.063 4.320 -0.000 0.000 0.218 385 K C 1.993 178.645 176.600 0.088 0.000 1.051 385 K CA 1.437 57.748 56.287 0.040 0.000 0.953 385 K CB -0.562 31.882 32.500 -0.093 0.000 0.727 385 K HN 0.220 nan 8.250 nan 0.000 0.445 386 Q N 0.976 120.790 119.800 0.023 0.000 2.389 386 Q HA -0.185 4.155 4.340 -0.000 0.000 0.213 386 Q C 1.458 177.480 176.000 0.037 0.000 0.989 386 Q CA 1.889 57.706 55.803 0.023 0.000 0.891 386 Q CB -0.032 28.702 28.738 -0.008 0.000 0.923 386 Q HN 0.407 nan 8.270 nan 0.000 0.455 387 A N -0.606 122.254 122.820 0.067 0.000 2.140 387 A HA 0.164 4.484 4.320 -0.000 0.000 0.209 387 A C 2.097 179.866 177.584 0.309 0.000 1.181 387 A CA -0.093 51.987 52.037 0.071 0.000 0.824 387 A CB -0.063 18.771 19.000 -0.277 0.000 0.879 387 A HN 0.329 nan 8.150 nan 0.000 0.480 388 L N -0.009 121.424 121.223 0.350 0.000 1.994 388 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 388 L C 2.477 179.454 176.870 0.179 0.000 1.071 388 L CA 1.697 56.708 54.840 0.286 0.000 0.745 388 L CB -0.571 41.614 42.059 0.210 0.000 0.892 388 L HN 0.356 nan 8.230 nan 0.000 0.431 389 K N -0.261 120.221 120.400 0.137 0.000 2.001 389 K HA -0.232 4.088 4.320 -0.000 0.000 0.214 389 K C 2.109 178.759 176.600 0.083 0.000 1.050 389 K CA 1.450 57.792 56.287 0.091 0.000 0.934 389 K CB -0.349 32.195 32.500 0.072 0.000 0.718 389 K HN 0.336 nan 8.250 nan 0.000 0.443 390 Q N 0.408 120.257 119.800 0.082 0.000 2.012 390 Q HA -0.267 4.073 4.340 -0.000 0.000 0.211 390 Q C 2.361 178.407 176.000 0.077 0.000 1.009 390 Q CA 2.078 57.920 55.803 0.064 0.000 0.866 390 Q CB -0.660 28.108 28.738 0.051 0.000 0.945 390 Q HN 0.429 nan 8.270 nan 0.000 0.414 391 A N 0.786 123.678 122.820 0.120 0.000 1.892 391 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 391 A C 2.413 180.043 177.584 0.076 0.000 1.188 391 A CA 2.402 54.509 52.037 0.117 0.000 0.631 391 A CB -1.181 17.928 19.000 0.182 0.000 0.822 391 A HN 0.460 nan 8.150 nan 0.000 0.447 392 T N 0.481 115.080 114.554 0.075 0.000 2.635 392 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 392 T C 1.042 175.764 174.700 0.036 0.000 1.040 392 T CA 1.459 63.588 62.100 0.048 0.000 1.156 392 T CB -0.554 68.342 68.868 0.048 0.000 0.863 392 T HN 0.620 nan 8.240 nan 0.000 0.430 393 N N 0.000 118.723 118.700 0.039 0.000 1.763 393 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 393 N CA 0.000 53.067 53.050 0.028 0.000 0.885 393 N CB 0.000 38.504 38.487 0.028 0.000 1.341 393 N HN 0.000 nan 8.380 nan 0.000 0.667