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 2yx0_1_A DATA FIRST_RESID 11 DATA SEQUENCE KITVQANPNM PKEVAELFRK QHYEIVGRHS GVKLCHWLKK SLTEGRFCYK DATA SEQUENCE QKFYGIHSHR CLQMTPVLAW CTHNCIFCWR PMENFLGTEL PQPWDDPAFI DATA SEQUENCE VEESIKAQRK LLIGYKXXPK VDKKKFEEAW NPTHAAISLS GEPMLYPYMG DATA SEQUENCE DLVEEFHKRG FTTFIVTNGT IPERLEEMIK EDKLPTQLYV SITAPDIETY DATA SEQUENCE NSVNIPMIPD GWERILRFLE LMRDLPTRTV VRLTLVKGEN MHSPEKYAKL DATA SEQUENCE ILKARPMFVE AKAYMXXXXX XNRLTINNMP SHQDIREFAE ALVKHLPGYH DATA SEQUENCE IEDEYEPSRV VLIMRDDVDP QGTGVEGRFI KH 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.654 176.600 0.090 0.000 0.988 11 K CA 0.000 56.340 56.287 0.089 0.000 0.838 11 K CB 0.000 32.539 32.500 0.066 0.000 1.064 12 I N 1.571 122.201 120.570 0.100 0.000 2.532 12 I HA 0.357 4.527 4.170 -0.001 0.000 0.292 12 I C 0.075 176.221 176.117 0.049 0.000 1.014 12 I CA -0.077 61.267 61.300 0.074 0.000 1.340 12 I CB 1.838 39.876 38.000 0.063 0.000 1.422 12 I HN 0.574 nan 8.210 nan 0.000 0.528 13 T N 5.036 119.609 114.554 0.032 0.000 2.876 13 T HA 0.564 4.913 4.350 -0.001 0.000 0.289 13 T C -0.789 173.914 174.700 0.006 0.000 1.014 13 T CA -0.351 61.765 62.100 0.026 0.000 0.986 13 T CB 1.675 70.562 68.868 0.033 0.000 1.021 13 T HN 0.222 nan 8.240 nan 0.000 0.458 14 V N 4.711 124.629 119.914 0.007 0.000 2.448 14 V HA 0.404 4.524 4.120 -0.001 0.000 0.295 14 V C 0.111 176.216 176.094 0.017 0.000 1.025 14 V CA -0.930 61.361 62.300 -0.015 0.000 0.859 14 V CB 1.708 33.519 31.823 -0.019 0.000 0.988 14 V HN 0.845 nan 8.190 nan 0.000 0.431 15 Q N 2.714 122.528 119.800 0.024 0.000 2.311 15 Q HA 0.596 4.936 4.340 -0.001 0.000 0.272 15 Q C -0.070 176.022 176.000 0.152 0.000 1.012 15 Q CA 0.196 56.074 55.803 0.124 0.000 0.891 15 Q CB 1.217 30.112 28.738 0.261 0.000 1.201 15 Q HN 0.960 nan 8.270 nan 0.000 0.391 16 A N 3.346 126.242 122.820 0.127 0.000 2.589 16 A HA 0.609 4.929 4.320 -0.001 0.000 0.296 16 A C -1.260 176.376 177.584 0.086 0.000 1.062 16 A CA -0.671 51.431 52.037 0.109 0.000 0.686 16 A CB 1.596 20.640 19.000 0.073 0.000 1.282 16 A HN 0.674 nan 8.150 nan 0.000 0.404 17 N N 1.080 119.828 118.700 0.080 0.000 3.111 17 N HA 0.339 5.079 4.740 -0.001 0.000 0.200 17 N C -3.282 172.275 175.510 0.079 0.000 1.464 17 N CA -0.774 52.317 53.050 0.068 0.000 0.758 17 N CB 1.255 39.774 38.487 0.054 0.000 1.548 17 N HN 0.240 nan 8.380 nan 0.000 0.595 18 P HA -0.017 nan 4.420 nan 0.000 0.251 18 P C -0.403 176.981 177.300 0.139 0.000 1.154 18 P CA 0.227 63.389 63.100 0.103 0.000 0.805 18 P CB 0.076 31.819 31.700 0.070 0.000 0.759 19 N N 5.109 123.929 118.700 0.201 0.000 3.103 19 N HA 0.125 4.865 4.740 -0.001 0.000 0.305 19 N C -0.293 175.400 175.510 0.305 0.000 1.232 19 N CA 0.076 53.253 53.050 0.211 0.000 1.190 19 N CB -0.745 37.857 38.487 0.192 0.000 1.461 19 N HN 0.373 nan 8.380 nan 0.000 0.538 20 M N -1.716 118.012 119.600 0.214 0.000 2.790 20 M HA 0.521 5.000 4.480 -0.001 0.000 0.272 20 M C -2.986 173.385 176.300 0.118 0.000 1.168 20 M CA -1.603 53.815 55.300 0.196 0.000 0.829 20 M CB 0.998 33.694 32.600 0.160 0.000 1.675 20 M HN -0.242 nan 8.290 nan 0.000 0.505 21 P HA 0.156 nan 4.420 nan 0.000 0.264 21 P C -0.325 177.010 177.300 0.059 0.000 1.183 21 P CA 0.057 63.195 63.100 0.063 0.000 0.763 21 P CB 0.543 32.270 31.700 0.045 0.000 0.807 22 K N 2.324 122.753 120.400 0.049 0.000 2.152 22 K HA -0.216 4.103 4.320 -0.001 0.000 0.206 22 K C 1.571 178.195 176.600 0.040 0.000 1.048 22 K CA 1.653 57.968 56.287 0.047 0.000 0.933 22 K CB -0.098 32.424 32.500 0.037 0.000 0.721 22 K HN 0.605 nan 8.250 nan 0.000 0.447 23 E N 0.945 121.161 120.200 0.026 0.000 2.051 23 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 23 E C 2.108 178.712 176.600 0.005 0.000 0.991 23 E CA 1.517 57.922 56.400 0.008 0.000 0.799 23 E CB -0.455 29.243 29.700 -0.003 0.000 0.748 23 E HN 0.049 nan 8.360 nan 0.000 0.449 24 V N 2.142 122.068 119.914 0.021 0.000 2.261 24 V HA -0.289 3.831 4.120 -0.001 0.000 0.246 24 V C 2.625 178.809 176.094 0.149 0.000 1.047 24 V CA 1.906 64.227 62.300 0.035 0.000 1.015 24 V CB -1.065 30.797 31.823 0.066 0.000 0.642 24 V HN 0.390 nan 8.190 nan 0.000 0.446 25 A N 0.042 122.961 122.820 0.165 0.000 1.903 25 A HA -0.331 3.989 4.320 -0.001 0.000 0.219 25 A C 2.203 179.881 177.584 0.156 0.000 1.191 25 A CA 2.425 54.573 52.037 0.185 0.000 0.638 25 A CB -0.649 18.409 19.000 0.096 0.000 0.823 25 A HN 0.554 nan 8.150 nan 0.000 0.451 26 E N -0.516 119.732 120.200 0.080 0.000 2.110 26 E HA -0.139 4.210 4.350 -0.001 0.000 0.193 26 E C 1.730 178.337 176.600 0.012 0.000 0.988 26 E CA 0.889 57.315 56.400 0.044 0.000 0.804 26 E CB -0.374 29.338 29.700 0.020 0.000 0.745 26 E HN 0.374 nan 8.360 nan 0.000 0.458 27 L N -0.328 120.872 121.223 -0.038 0.000 2.042 27 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 27 L C 2.082 178.824 176.870 -0.213 0.000 1.076 27 L CA 1.510 56.258 54.840 -0.155 0.000 0.749 27 L CB -0.824 41.074 42.059 -0.268 0.000 0.893 27 L HN 0.197 nan 8.230 nan 0.000 0.432 28 F N -0.496 119.371 119.950 -0.140 0.000 2.134 28 F HA -0.182 4.344 4.527 -0.001 0.000 0.299 28 F C 2.594 178.390 175.800 -0.007 0.000 1.097 28 F CA 1.222 59.096 58.000 -0.211 0.000 1.264 28 F CB -0.403 38.411 39.000 -0.310 0.000 1.001 28 F HN -0.007 nan 8.300 nan 0.000 0.479 29 R N 0.426 121.036 120.500 0.183 0.000 2.073 29 R HA -0.150 4.190 4.340 -0.001 0.000 0.234 29 R C 2.055 178.356 176.300 0.001 0.000 1.134 29 R CA 1.466 57.639 56.100 0.122 0.000 0.952 29 R CB -0.387 29.964 30.300 0.084 0.000 0.850 29 R HN 0.251 nan 8.270 nan 0.000 0.433 30 K N 0.293 120.660 120.400 -0.055 0.000 2.280 30 K HA -0.122 4.197 4.320 -0.001 0.000 0.202 30 K C 1.483 177.882 176.600 -0.334 0.000 1.047 30 K CA 0.806 56.992 56.287 -0.168 0.000 0.942 30 K CB 0.113 32.552 32.500 -0.101 0.000 0.739 30 K HN 0.115 nan 8.250 nan 0.000 0.457 31 Q N -0.032 119.689 119.800 -0.132 0.000 2.280 31 Q HA 0.004 4.343 4.340 -0.001 0.000 0.202 31 Q C -0.523 175.521 176.000 0.074 0.000 0.903 31 Q CA 0.302 56.100 55.803 -0.009 0.000 0.948 31 Q CB -0.052 28.837 28.738 0.251 0.000 1.058 31 Q HN 0.353 nan 8.270 nan 0.000 0.493 32 H N -2.338 116.856 119.070 0.207 0.000 2.969 32 H HA -0.196 4.360 4.556 -0.001 0.000 0.269 32 H C -0.878 174.541 175.328 0.151 0.000 1.230 32 H CA 0.425 56.554 56.048 0.136 0.000 1.123 32 H CB -2.464 27.329 29.762 0.051 0.000 1.289 32 H HN 0.260 nan 8.280 nan 0.000 0.364 33 Y N 0.897 121.299 120.300 0.170 0.000 2.301 33 Y HA 0.365 4.915 4.550 -0.001 0.000 0.325 33 Y C 1.046 177.017 175.900 0.117 0.000 1.203 33 Y CA -0.304 57.898 58.100 0.171 0.000 1.255 33 Y CB 1.027 39.638 38.460 0.251 0.000 1.232 33 Y HN 0.089 nan 8.280 nan 0.000 0.501 34 E N 2.901 123.240 120.200 0.231 0.000 2.114 34 E HA 0.391 4.740 4.350 -0.001 0.000 0.266 34 E C -1.183 175.480 176.600 0.105 0.000 0.896 34 E CA -0.284 56.197 56.400 0.136 0.000 0.750 34 E CB 0.277 30.025 29.700 0.080 0.000 1.121 34 E HN 0.494 nan 8.360 nan 0.000 0.413 35 I N 3.683 124.300 120.570 0.077 0.000 2.588 35 I HA 0.138 4.308 4.170 -0.001 0.000 0.283 35 I C -0.344 175.781 176.117 0.014 0.000 1.119 35 I CA -0.438 60.875 61.300 0.023 0.000 1.419 35 I CB 0.933 38.933 38.000 0.000 0.000 1.394 35 I HN 0.250 nan 8.210 nan 0.000 0.562 36 V N 6.117 126.027 119.914 -0.008 0.000 2.407 36 V HA 0.647 4.767 4.120 -0.001 0.000 0.291 36 V C 0.675 176.790 176.094 0.036 0.000 1.018 36 V CA 0.085 62.377 62.300 -0.014 0.000 0.842 36 V CB 0.638 32.416 31.823 -0.075 0.000 0.996 36 V HN 1.153 nan 8.190 nan 0.000 0.426 37 G N 5.795 114.698 108.800 0.172 0.000 2.547 37 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.271 37 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.271 37 G C 0.605 175.555 174.900 0.083 0.000 1.209 37 G CA 0.683 45.933 45.100 0.250 0.000 0.959 37 G HN 0.623 nan 8.290 nan 0.000 0.563 38 R N 0.360 120.879 120.500 0.032 0.000 2.100 38 R HA 0.217 4.556 4.340 -0.001 0.000 0.220 38 R C 1.907 178.323 176.300 0.194 0.000 1.091 38 R CA 2.374 58.544 56.100 0.117 0.000 0.986 38 R CB -0.508 29.916 30.300 0.205 0.000 0.888 38 R HN 0.962 nan 8.270 nan 0.000 0.444 39 H N -4.009 115.162 119.070 0.168 0.000 3.182 39 H HA 0.555 5.111 4.556 -0.001 0.000 0.254 39 H C -0.336 175.118 175.328 0.211 0.000 1.197 39 H CA -0.612 55.592 56.048 0.260 0.000 1.061 39 H CB 0.297 30.129 29.762 0.117 0.000 1.722 39 H HN -0.193 nan 8.280 nan 0.000 0.662 40 S N -0.583 115.058 115.700 -0.098 0.000 2.759 40 S HA 0.895 5.364 4.470 -0.001 0.000 0.310 40 S C 0.225 174.804 174.600 -0.035 0.000 1.123 40 S CA -0.343 57.823 58.200 -0.056 0.000 0.959 40 S CB 1.838 64.948 63.200 -0.149 0.000 1.172 40 S HN 0.703 nan 8.310 nan 0.000 0.539 41 G N -0.508 108.298 108.800 0.010 0.000 2.601 41 G HA2 0.577 4.537 3.960 -0.001 0.000 0.291 41 G HA3 0.577 4.537 3.960 -0.001 0.000 0.291 41 G C -2.072 172.891 174.900 0.105 0.000 1.456 41 G CA -0.423 44.718 45.100 0.068 0.000 0.804 41 G HN 0.629 nan 8.290 nan 0.000 0.499 42 V N 0.205 120.187 119.914 0.113 0.000 2.925 42 V HA 0.840 4.960 4.120 -0.001 0.000 0.311 42 V C -0.325 175.792 176.094 0.039 0.000 1.104 42 V CA -0.858 61.480 62.300 0.063 0.000 0.954 42 V CB 2.237 34.075 31.823 0.026 0.000 1.022 42 V HN 0.953 nan 8.190 nan 0.000 0.427 43 K N 2.539 122.921 120.400 -0.031 0.000 2.546 43 K HA 0.613 4.933 4.320 -0.001 0.000 0.264 43 K C -1.772 174.806 176.600 -0.036 0.000 0.937 43 K CA -0.785 55.438 56.287 -0.107 0.000 0.833 43 K CB 2.185 34.450 32.500 -0.391 0.000 1.378 43 K HN 0.598 nan 8.250 nan 0.000 0.432 44 L N 3.271 124.494 121.223 0.000 0.000 2.367 44 L HA 0.254 4.594 4.340 -0.001 0.000 0.275 44 L C 0.023 176.939 176.870 0.076 0.000 1.129 44 L CA -0.912 53.961 54.840 0.055 0.000 0.839 44 L CB 0.762 42.876 42.059 0.093 0.000 1.133 44 L HN 0.681 nan 8.230 nan 0.000 0.453 45 C N 2.387 121.758 119.300 0.118 0.000 2.378 45 C HA -0.128 4.332 4.460 -0.001 0.000 0.395 45 C C 1.970 177.088 174.990 0.214 0.000 1.476 45 C CA -0.134 58.989 59.018 0.175 0.000 1.541 45 C CB -0.926 26.973 27.740 0.264 0.000 2.524 45 C HN 0.862 nan 8.230 nan 0.000 0.595 46 H N 1.101 120.234 119.070 0.105 0.000 2.357 46 H HA -0.213 4.343 4.556 -0.001 0.000 0.296 46 H C 1.717 177.124 175.328 0.132 0.000 1.108 46 H CA 2.806 58.900 56.048 0.077 0.000 1.273 46 H CB -0.177 29.612 29.762 0.046 0.000 1.367 46 H HN 0.887 nan 8.280 nan 0.000 0.498 47 W N 0.989 122.299 121.300 0.018 0.000 2.322 47 W HA -0.266 4.393 4.660 -0.001 0.000 0.326 47 W C 2.410 178.904 176.519 -0.042 0.000 1.224 47 W CA 1.874 59.204 57.345 -0.024 0.000 1.257 47 W CB -0.926 28.544 29.460 0.016 0.000 1.174 47 W HN 0.301 nan 8.180 nan 0.000 0.460 48 L N 1.636 122.997 121.223 0.230 0.000 2.230 48 L HA -0.389 3.951 4.340 -0.001 0.000 0.223 48 L C 2.320 179.027 176.870 -0.272 0.000 1.091 48 L CA 2.719 57.542 54.840 -0.028 0.000 0.807 48 L CB -1.267 40.924 42.059 0.221 0.000 0.896 48 L HN 0.221 nan 8.230 nan 0.000 0.445 49 K N 0.481 120.769 120.400 -0.186 0.000 1.965 49 K HA -0.212 4.108 4.320 -0.001 0.000 0.218 49 K C 1.896 178.315 176.600 -0.302 0.000 1.048 49 K CA 1.606 57.805 56.287 -0.146 0.000 0.960 49 K CB -0.294 32.172 32.500 -0.057 0.000 0.732 49 K HN 0.273 nan 8.250 nan 0.000 0.444 50 K N 1.098 121.286 120.400 -0.353 0.000 2.281 50 K HA -0.095 4.224 4.320 -0.001 0.000 0.203 50 K C 2.151 178.480 176.600 -0.451 0.000 1.046 50 K CA 1.082 57.161 56.287 -0.347 0.000 0.938 50 K CB -0.399 31.916 32.500 -0.309 0.000 0.737 50 K HN 0.303 nan 8.250 nan 0.000 0.458 51 S N 0.402 115.656 115.700 -0.743 0.000 2.387 51 S HA -0.074 4.396 4.470 -0.001 0.000 0.226 51 S C 1.800 176.138 174.600 -0.436 0.000 1.026 51 S CA 0.489 58.221 58.200 -0.780 0.000 0.972 51 S CB 0.073 62.343 63.200 -1.550 0.000 0.814 51 S HN 0.128 nan 8.310 nan 0.000 0.477 52 L N 1.585 122.574 121.223 -0.392 0.000 2.270 52 L HA 0.184 4.524 4.340 -0.001 0.000 0.210 52 L C 2.614 179.335 176.870 -0.248 0.000 1.104 52 L CA 1.865 56.527 54.840 -0.298 0.000 0.804 52 L CB -0.466 41.385 42.059 -0.346 0.000 0.937 52 L HN 0.668 nan 8.230 nan 0.000 0.450 53 T N -5.678 108.729 114.554 -0.245 0.000 3.001 53 T HA 0.139 4.488 4.350 -0.001 0.000 0.251 53 T C 1.073 175.694 174.700 -0.131 0.000 1.040 53 T CA 0.085 62.084 62.100 -0.168 0.000 0.985 53 T CB 0.144 68.929 68.868 -0.137 0.000 1.011 53 T HN 0.291 nan 8.240 nan 0.000 0.509 54 E N 0.365 120.476 120.200 -0.148 0.000 2.759 54 E HA 0.353 4.702 4.350 -0.001 0.000 0.220 54 E C 1.002 177.559 176.600 -0.072 0.000 0.974 54 E CA -0.067 56.271 56.400 -0.104 0.000 1.148 54 E CB 0.851 30.489 29.700 -0.105 0.000 1.059 54 E HN 0.517 nan 8.360 nan 0.000 0.493 55 G N 2.560 111.318 108.800 -0.070 0.000 2.168 55 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.257 55 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.257 55 G C 0.376 175.375 174.900 0.165 0.000 0.997 55 G CA 0.111 45.232 45.100 0.034 0.000 0.708 55 G HN 0.031 nan 8.290 nan 0.000 0.520 56 R N -0.859 119.660 120.500 0.032 0.000 2.679 56 R HA 0.461 4.801 4.340 -0.001 0.000 0.268 56 R C 0.235 176.843 176.300 0.515 0.000 1.044 56 R CA 0.053 56.235 56.100 0.136 0.000 1.105 56 R CB 0.069 30.269 30.300 -0.167 0.000 0.989 56 R HN 0.131 nan 8.270 nan 0.000 0.447 57 F N 0.171 120.318 119.950 0.328 0.000 2.509 57 F HA 0.379 4.906 4.527 -0.001 0.000 0.334 57 F C 0.716 176.886 175.800 0.617 0.000 1.060 57 F CA -1.263 57.027 58.000 0.484 0.000 0.997 57 F CB 0.929 40.058 39.000 0.215 0.000 1.271 57 F HN 0.379 nan 8.300 nan 0.000 0.488 58 C N 1.411 120.808 119.300 0.163 0.000 2.562 58 C HA 0.436 4.896 4.460 -0.001 0.000 0.332 58 C C 1.400 175.993 174.990 -0.662 0.000 1.201 58 C CA -0.626 58.095 59.018 -0.494 0.000 1.803 58 C CB 0.259 27.090 27.740 -1.516 0.000 2.328 58 C HN 0.881 nan 8.230 nan 0.000 0.500 59 Y N 1.954 121.708 120.300 -0.909 0.000 2.352 59 Y HA 0.103 4.653 4.550 -0.001 0.000 0.292 59 Y C 1.919 177.251 175.900 -0.948 0.000 1.136 59 Y CA 1.673 59.029 58.100 -1.241 0.000 1.227 59 Y CB -0.580 37.187 38.460 -1.156 0.000 0.991 59 Y HN 0.692 nan 8.280 nan 0.000 0.545 60 K N 0.443 119.999 120.400 -1.408 0.000 2.280 60 K HA -0.194 4.125 4.320 -0.001 0.000 0.202 60 K C 2.131 178.421 176.600 -0.518 0.000 1.047 60 K CA 1.463 57.194 56.287 -0.927 0.000 0.942 60 K CB -0.138 31.847 32.500 -0.859 0.000 0.739 60 K HN 0.559 nan 8.250 nan 0.000 0.457 61 Q N 1.237 120.715 119.800 -0.538 0.000 2.033 61 Q HA -0.131 4.209 4.340 -0.001 0.000 0.196 61 Q C 2.127 178.040 176.000 -0.145 0.000 0.970 61 Q CA 1.303 56.893 55.803 -0.354 0.000 0.828 61 Q CB 0.144 28.669 28.738 -0.355 0.000 0.895 61 Q HN 0.119 nan 8.270 nan 0.000 0.440 62 K N -0.350 119.956 120.400 -0.157 0.000 2.044 62 K HA -0.177 4.143 4.320 -0.001 0.000 0.210 62 K C 1.927 178.653 176.600 0.209 0.000 1.049 62 K CA 1.500 57.825 56.287 0.063 0.000 0.927 62 K CB -0.099 32.412 32.500 0.019 0.000 0.713 62 K HN 0.139 nan 8.250 nan 0.000 0.443 63 F N -0.466 119.281 119.950 -0.339 0.000 2.113 63 F HA -0.118 4.409 4.527 -0.001 0.000 0.297 63 F C 1.525 176.748 175.800 -0.962 0.000 1.103 63 F CA 1.135 58.679 58.000 -0.759 0.000 1.248 63 F CB -0.669 37.597 39.000 -1.224 0.000 0.999 63 F HN 0.088 nan 8.300 nan 0.000 0.475 64 Y N -1.720 118.558 120.300 -0.036 0.000 2.563 64 Y HA 0.473 5.023 4.550 -0.001 0.000 0.250 64 Y C 1.621 177.670 175.900 0.248 0.000 1.126 64 Y CA -0.151 57.901 58.100 -0.081 0.000 1.231 64 Y CB 0.113 38.455 38.460 -0.197 0.000 1.288 64 Y HN 0.112 nan 8.280 nan 0.000 0.537 65 G N 1.065 110.069 108.800 0.339 0.000 2.137 65 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.237 65 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.237 65 G C -0.300 174.487 174.900 -0.189 0.000 1.002 65 G CA -0.134 45.029 45.100 0.106 0.000 0.702 65 G HN 0.127 nan 8.290 nan 0.000 0.515 66 I N 1.392 121.782 120.570 -0.299 0.000 2.325 66 I HA 0.283 4.453 4.170 -0.001 0.000 0.291 66 I C 0.389 176.161 176.117 -0.575 0.000 1.019 66 I CA -1.165 59.809 61.300 -0.544 0.000 1.302 66 I CB 0.417 37.992 38.000 -0.707 0.000 1.401 66 I HN 0.114 nan 8.210 nan 0.000 0.485 67 H N 4.122 123.090 119.070 -0.169 0.000 2.908 67 H HA 0.224 4.780 4.556 -0.001 0.000 0.269 67 H C 1.430 176.630 175.328 -0.214 0.000 1.303 67 H CA -0.115 55.843 56.048 -0.150 0.000 1.341 67 H CB 0.498 30.188 29.762 -0.120 0.000 1.519 67 H HN 0.495 nan 8.280 nan 0.000 0.505 68 S N 1.500 116.980 115.700 -0.366 0.000 2.423 68 S HA -0.250 4.219 4.470 -0.001 0.000 0.238 68 S C 1.915 176.537 174.600 0.037 0.000 1.028 68 S CA 1.492 59.395 58.200 -0.496 0.000 1.000 68 S CB -0.304 62.026 63.200 -1.449 0.000 0.797 68 S HN 0.838 nan 8.310 nan 0.000 0.487 69 H N 0.350 119.634 119.070 0.356 0.000 2.563 69 H HA 0.167 4.723 4.556 -0.001 0.000 0.272 69 H C 0.855 176.269 175.328 0.144 0.000 1.005 69 H CA 0.498 56.766 56.048 0.368 0.000 1.171 69 H CB -0.174 29.751 29.762 0.272 0.000 1.351 69 H HN 0.337 nan 8.280 nan 0.000 0.602 70 R N 0.284 120.627 120.500 -0.262 0.000 2.652 70 R HA 0.268 4.607 4.340 -0.001 0.000 0.372 70 R C -0.676 175.595 176.300 -0.048 0.000 1.104 70 R CA -0.224 55.741 56.100 -0.225 0.000 1.072 70 R CB 0.352 30.414 30.300 -0.396 0.000 1.367 70 R HN 0.091 nan 8.270 nan 0.000 0.577 71 C N 1.569 120.886 119.300 0.027 0.000 2.330 71 C HA 0.384 4.844 4.460 -0.001 0.000 0.344 71 C C 0.349 175.372 174.990 0.055 0.000 1.273 71 C CA -0.686 58.364 59.018 0.054 0.000 1.879 71 C CB 0.598 28.307 27.740 -0.052 0.000 2.376 71 C HN 0.473 nan 8.230 nan 0.000 0.534 72 L N 4.896 126.167 121.223 0.081 0.000 2.264 72 L HA 0.359 4.698 4.340 -0.001 0.000 0.287 72 L C 0.012 176.877 176.870 -0.007 0.000 1.039 72 L CA 0.058 54.932 54.840 0.057 0.000 0.829 72 L CB 0.438 42.571 42.059 0.123 0.000 1.211 72 L HN 0.739 nan 8.230 nan 0.000 0.427 73 Q N 5.760 125.560 119.800 0.000 0.000 2.296 73 Q HA 0.524 4.863 4.340 -0.001 0.000 0.257 73 Q C -0.775 175.229 176.000 0.007 0.000 0.942 73 Q CA -0.494 55.303 55.803 -0.010 0.000 0.939 73 Q CB 1.224 29.960 28.738 -0.005 0.000 1.198 73 Q HN 0.767 nan 8.270 nan 0.000 0.429 74 M N 1.108 120.716 119.600 0.014 0.000 3.331 74 M HA 0.628 5.108 4.480 -0.001 0.000 0.281 74 M C -1.404 174.933 176.300 0.062 0.000 1.338 74 M CA -0.725 54.604 55.300 0.048 0.000 0.827 74 M CB 1.930 34.562 32.600 0.053 0.000 1.674 74 M HN 0.248 nan 8.290 nan 0.000 0.477 75 T N -0.005 114.592 114.554 0.073 0.000 3.012 75 T HA 0.709 5.058 4.350 -0.001 0.000 0.330 75 T C -2.750 171.970 174.700 0.032 0.000 1.321 75 T CA -0.969 61.173 62.100 0.069 0.000 1.067 75 T CB 2.066 71.002 68.868 0.113 0.000 1.235 75 T HN 0.727 nan 8.240 nan 0.000 0.479 76 P HA 0.295 nan 4.420 nan 0.000 0.262 76 P C -0.236 177.131 177.300 0.110 0.000 1.304 76 P CA 0.015 63.038 63.100 -0.129 0.000 0.859 76 P CB 0.299 31.696 31.700 -0.504 0.000 1.310 77 V N 1.591 121.609 119.914 0.173 0.000 2.465 77 V HA 0.098 4.217 4.120 -0.001 0.000 0.263 77 V C 1.336 177.627 176.094 0.328 0.000 0.981 77 V CA -0.230 62.263 62.300 0.322 0.000 0.838 77 V CB 1.111 33.054 31.823 0.200 0.000 1.068 77 V HN -0.099 nan 8.190 nan 0.000 0.458 78 L N 3.405 124.832 121.223 0.341 0.000 2.093 78 L HA 0.158 4.497 4.340 -0.001 0.000 0.208 78 L C 1.807 178.609 176.870 -0.113 0.000 1.085 78 L CA 2.670 57.526 54.840 0.027 0.000 0.755 78 L CB 0.089 42.017 42.059 -0.219 0.000 0.904 78 L HN 0.615 nan 8.230 nan 0.000 0.435 79 A N -2.819 119.748 122.820 -0.422 0.000 2.624 79 A HA 0.263 4.583 4.320 -0.001 0.000 0.287 79 A C -0.451 176.813 177.584 -0.533 0.000 1.087 79 A CA -0.601 51.112 52.037 -0.539 0.000 0.964 79 A CB -0.077 18.351 19.000 -0.953 0.000 1.231 79 A HN 0.296 nan 8.150 nan 0.000 0.551 80 W N -1.906 119.494 121.300 0.167 0.000 2.781 80 W HA 0.633 5.292 4.660 -0.001 0.000 0.345 80 W C -0.318 176.038 176.519 -0.272 0.000 1.085 80 W CA -0.778 56.591 57.345 0.040 0.000 1.198 80 W CB 1.626 31.108 29.460 0.036 0.000 1.423 80 W HN 0.186 nan 8.180 nan 0.000 0.532 81 C N 0.649 119.838 119.300 -0.184 0.000 3.259 81 C HA 0.418 4.877 4.460 -0.001 0.000 0.344 81 C C 1.110 175.981 174.990 -0.198 0.000 1.401 81 C CA 0.023 58.776 59.018 -0.442 0.000 1.219 81 C CB 1.317 28.296 27.740 -1.268 0.000 1.521 81 C HN 0.821 nan 8.230 nan 0.000 0.455 82 T N -1.645 112.786 114.554 -0.205 0.000 3.023 82 T HA 0.366 4.716 4.350 -0.001 0.000 0.253 82 T C 0.267 175.029 174.700 0.103 0.000 1.038 82 T CA 0.470 62.536 62.100 -0.056 0.000 0.962 82 T CB -0.361 68.454 68.868 -0.087 0.000 1.018 82 T HN 0.779 nan 8.240 nan 0.000 0.521 83 H N 0.412 119.432 119.070 -0.084 0.000 2.622 83 H HA 0.480 5.035 4.556 -0.001 0.000 0.363 83 H C -0.679 174.670 175.328 0.034 0.000 1.151 83 H CA -1.099 54.911 56.048 -0.064 0.000 1.184 83 H CB 1.542 31.246 29.762 -0.098 0.000 1.643 83 H HN 0.063 nan 8.280 nan 0.000 0.531 84 N N 1.783 120.567 118.700 0.141 0.000 2.806 84 N HA 0.146 4.886 4.740 -0.001 0.000 0.315 84 N C -0.786 174.687 175.510 -0.061 0.000 1.738 84 N CA -0.399 52.732 53.050 0.136 0.000 0.993 84 N CB 0.325 38.844 38.487 0.053 0.000 1.324 84 N HN 0.454 nan 8.380 nan 0.000 0.493 85 C N 0.184 119.410 119.300 -0.122 0.000 2.634 85 C HA 0.064 4.523 4.460 -0.001 0.000 0.417 85 C C 2.339 177.044 174.990 -0.475 0.000 1.334 85 C CA -1.018 57.761 59.018 -0.399 0.000 1.829 85 C CB -1.014 26.296 27.740 -0.717 0.000 2.665 85 C HN 0.648 nan 8.230 nan 0.000 0.614 86 I N -0.201 120.120 120.570 -0.416 0.000 2.756 86 I HA -0.019 4.151 4.170 -0.001 0.000 0.262 86 I C 1.417 177.330 176.117 -0.340 0.000 1.225 86 I CA 1.390 62.498 61.300 -0.321 0.000 1.472 86 I CB -0.528 37.357 38.000 -0.193 0.000 1.094 86 I HN 0.725 nan 8.210 nan 0.000 0.454 87 F N -0.086 119.756 119.950 -0.179 0.000 2.653 87 F HA 0.505 5.031 4.527 -0.001 0.000 0.304 87 F C 0.482 176.311 175.800 0.048 0.000 1.092 87 F CA -1.785 56.128 58.000 -0.145 0.000 1.279 87 F CB -1.527 37.371 39.000 -0.169 0.000 1.044 87 F HN -0.078 nan 8.300 nan 0.000 0.564 88 C N 2.462 121.515 119.300 -0.413 0.000 2.256 88 C HA 0.263 4.722 4.460 -0.001 0.000 0.333 88 C C -0.178 174.753 174.990 -0.098 0.000 1.183 88 C CA -0.794 58.160 59.018 -0.107 0.000 1.692 88 C CB -1.788 25.886 27.740 -0.109 0.000 2.274 88 C HN 0.487 nan 8.230 nan 0.000 0.509 89 W N 4.241 125.603 121.300 0.103 0.000 2.266 89 W HA 0.497 5.156 4.660 -0.000 0.000 0.317 89 W C 0.868 177.401 176.519 0.024 0.000 1.310 89 W CA -0.185 57.192 57.345 0.054 0.000 1.207 89 W CB 0.445 29.962 29.460 0.096 0.000 1.199 89 W HN 0.536 nan 8.180 nan 0.000 0.544 90 R N 3.085 123.590 120.500 0.008 0.000 2.542 90 R HA 0.272 4.612 4.340 -0.001 0.000 0.284 90 R C -2.640 173.475 176.300 -0.307 0.000 1.167 90 R CA -1.629 54.355 56.100 -0.193 0.000 1.000 90 R CB 1.106 31.055 30.300 -0.586 0.000 1.229 90 R HN 0.107 nan 8.270 nan 0.000 0.416 91 P HA -0.228 nan 4.420 nan 0.000 0.219 91 P C 0.434 177.487 177.300 -0.412 0.000 1.145 91 P CA 1.563 64.397 63.100 -0.444 0.000 0.813 91 P CB 0.141 31.374 31.700 -0.778 0.000 0.771 92 M N -2.179 117.141 119.600 -0.466 0.000 2.762 92 M HA 0.391 4.871 4.480 -0.001 0.000 0.306 92 M C 1.323 177.419 176.300 -0.340 0.000 1.223 92 M CA -0.705 54.383 55.300 -0.354 0.000 0.896 92 M CB 0.920 33.328 32.600 -0.321 0.000 1.684 92 M HN -0.384 nan 8.290 nan 0.000 0.491 93 E N 2.631 122.676 120.200 -0.258 0.000 2.026 93 E HA -0.162 4.188 4.350 -0.001 0.000 0.206 93 E C -0.527 175.902 176.600 -0.284 0.000 1.028 93 E CA 2.245 58.505 56.400 -0.233 0.000 0.845 93 E CB 0.107 29.709 29.700 -0.162 0.000 0.772 93 E HN 0.878 nan 8.360 nan 0.000 0.462 94 N N -2.120 116.421 118.700 -0.266 0.000 2.405 94 N HA 0.352 5.092 4.740 -0.001 0.000 0.285 94 N C -1.141 174.186 175.510 -0.304 0.000 1.262 94 N CA -0.761 52.129 53.050 -0.266 0.000 0.773 94 N CB 0.890 39.311 38.487 -0.110 0.000 1.490 94 N HN -0.052 nan 8.380 nan 0.000 0.486 95 F N 0.692 120.590 119.950 -0.086 0.000 2.535 95 F HA 0.057 4.584 4.527 -0.001 0.000 0.332 95 F C 1.410 177.155 175.800 -0.091 0.000 1.208 95 F CA -0.250 57.688 58.000 -0.104 0.000 1.330 95 F CB 0.334 39.300 39.000 -0.057 0.000 1.167 95 F HN 0.360 nan 8.300 nan 0.000 0.597 96 L N 1.120 122.359 121.223 0.027 0.000 2.313 96 L HA 0.223 4.563 4.340 -0.001 0.000 0.214 96 L C 1.034 178.051 176.870 0.246 0.000 1.119 96 L CA 0.935 55.800 54.840 0.043 0.000 0.809 96 L CB -1.376 40.608 42.059 -0.126 0.000 0.933 96 L HN 0.743 nan 8.230 nan 0.000 0.449 97 G N -2.488 106.521 108.800 0.349 0.000 2.322 97 G HA2 0.292 4.251 3.960 -0.001 0.000 0.295 97 G HA3 0.292 4.251 3.960 -0.001 0.000 0.295 97 G C 0.002 175.090 174.900 0.313 0.000 1.369 97 G CA 0.102 45.405 45.100 0.339 0.000 0.821 97 G HN -0.134 nan 8.290 nan 0.000 0.536 98 T N -2.455 112.216 114.554 0.195 0.000 3.163 98 T HA 0.496 4.846 4.350 -0.001 0.000 0.252 98 T C 0.296 175.048 174.700 0.087 0.000 1.056 98 T CA 0.596 62.770 62.100 0.124 0.000 0.947 98 T CB -0.098 68.821 68.868 0.085 0.000 1.016 98 T HN 0.533 nan 8.240 nan 0.000 0.554 99 E N 0.202 120.456 120.200 0.090 0.000 2.390 99 E HA 0.488 4.837 4.350 -0.001 0.000 0.277 99 E C -1.816 174.686 176.600 -0.164 0.000 0.939 99 E CA -1.168 55.227 56.400 -0.007 0.000 0.769 99 E CB 1.874 31.578 29.700 0.007 0.000 1.251 99 E HN 0.043 nan 8.360 nan 0.000 0.450 100 L N 4.186 125.282 121.223 -0.211 0.000 2.385 100 L HA 0.277 4.617 4.340 -0.001 0.000 0.281 100 L C -2.318 174.415 176.870 -0.229 0.000 1.106 100 L CA -1.411 53.160 54.840 -0.448 0.000 0.856 100 L CB 0.088 41.931 42.059 -0.360 0.000 1.186 100 L HN 0.297 nan 8.230 nan 0.000 0.453 101 P HA 0.072 nan 4.420 nan 0.000 0.272 101 P C -1.008 176.099 177.300 -0.323 0.000 1.223 101 P CA -0.281 62.628 63.100 -0.319 0.000 0.784 101 P CB 0.677 32.200 31.700 -0.295 0.000 0.923 102 Q N 1.548 121.045 119.800 -0.506 0.000 2.249 102 Q HA 0.364 4.703 4.340 -0.001 0.000 0.226 102 Q C -1.788 174.004 176.000 -0.346 0.000 0.983 102 Q CA -1.649 53.697 55.803 -0.762 0.000 0.930 102 Q CB -0.074 28.066 28.738 -0.998 0.000 1.193 102 Q HN 0.441 nan 8.270 nan 0.000 0.508 103 P HA 0.075 nan 4.420 nan 0.000 0.275 103 P C -1.227 176.035 177.300 -0.063 0.000 1.228 103 P CA -0.194 62.755 63.100 -0.251 0.000 0.786 103 P CB 0.581 32.212 31.700 -0.115 0.000 0.927 104 W N 1.766 123.074 121.300 0.014 0.000 2.338 104 W HA 0.188 4.848 4.660 -0.001 0.000 0.307 104 W C 0.212 176.925 176.519 0.323 0.000 1.167 104 W CA -0.116 57.295 57.345 0.110 0.000 1.208 104 W CB 0.300 29.767 29.460 0.011 0.000 1.228 104 W HN 0.332 nan 8.180 nan 0.000 0.499 105 D N 1.358 122.234 120.400 0.793 0.000 2.362 105 D HA 0.003 4.642 4.640 -0.001 0.000 0.242 105 D C 0.089 176.690 176.300 0.501 0.000 1.132 105 D CA 0.267 54.506 54.000 0.398 0.000 0.907 105 D CB 1.001 41.914 40.800 0.190 0.000 1.195 105 D HN 0.345 nan 8.370 nan 0.000 0.429 106 D N 0.077 120.647 120.400 0.282 0.000 2.313 106 D HA 0.146 4.786 4.640 -0.001 0.000 0.247 106 D C -2.000 174.484 176.300 0.306 0.000 1.094 106 D CA -1.231 52.924 54.000 0.258 0.000 0.925 106 D CB 1.205 42.057 40.800 0.086 0.000 1.188 106 D HN -0.080 nan 8.370 nan 0.000 0.430 107 P HA -0.196 nan 4.420 nan 0.000 0.215 107 P C 1.122 178.426 177.300 0.006 0.000 1.157 107 P CA 2.240 65.440 63.100 0.166 0.000 0.874 107 P CB -0.055 31.724 31.700 0.131 0.000 0.790 108 A N -1.174 121.658 122.820 0.020 0.000 1.902 108 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 108 A C 2.143 179.723 177.584 -0.006 0.000 1.181 108 A CA 1.452 53.473 52.037 -0.026 0.000 0.623 108 A CB -1.840 17.163 19.000 0.005 0.000 0.818 108 A HN 0.194 nan 8.150 nan 0.000 0.443 109 F N 0.815 120.730 119.950 -0.059 0.000 2.102 109 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 109 F C 1.928 177.674 175.800 -0.090 0.000 1.105 109 F CA 1.771 59.739 58.000 -0.053 0.000 1.239 109 F CB -0.239 38.751 39.000 -0.017 0.000 0.991 109 F HN 0.189 nan 8.300 nan 0.000 0.474 110 I N -0.383 120.195 120.570 0.014 0.000 2.127 110 I HA -0.324 3.845 4.170 -0.001 0.000 0.241 110 I C 2.332 178.263 176.117 -0.310 0.000 1.075 110 I CA 1.451 62.659 61.300 -0.154 0.000 1.334 110 I CB -0.767 37.175 38.000 -0.097 0.000 1.040 110 I HN 0.038 nan 8.210 nan 0.000 0.405 111 V N 0.776 120.456 119.914 -0.391 0.000 2.255 111 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 111 V C 2.543 178.439 176.094 -0.330 0.000 1.051 111 V CA 1.828 63.798 62.300 -0.551 0.000 1.018 111 V CB -0.697 30.667 31.823 -0.765 0.000 0.641 111 V HN 0.407 nan 8.190 nan 0.000 0.445 112 E N -0.045 119.988 120.200 -0.278 0.000 2.033 112 E HA -0.232 4.118 4.350 -0.001 0.000 0.199 112 E C 2.234 178.682 176.600 -0.253 0.000 1.011 112 E CA 1.368 57.638 56.400 -0.216 0.000 0.815 112 E CB -0.442 29.141 29.700 -0.195 0.000 0.755 112 E HN 0.583 nan 8.360 nan 0.000 0.451 113 E N 0.682 120.637 120.200 -0.408 0.000 2.153 113 E HA -0.062 4.288 4.350 -0.001 0.000 0.194 113 E C 2.207 178.664 176.600 -0.239 0.000 0.988 113 E CA 0.491 56.657 56.400 -0.390 0.000 0.811 113 E CB -0.226 29.076 29.700 -0.663 0.000 0.746 113 E HN 0.081 nan 8.360 nan 0.000 0.466 114 S N 0.888 116.460 115.700 -0.213 0.000 2.368 114 S HA -0.089 4.380 4.470 -0.001 0.000 0.225 114 S C 2.112 176.664 174.600 -0.080 0.000 1.030 114 S CA 0.729 58.861 58.200 -0.112 0.000 0.999 114 S CB -0.178 62.984 63.200 -0.063 0.000 0.844 114 S HN 0.217 nan 8.310 nan 0.000 0.459 115 I N 1.459 121.981 120.570 -0.080 0.000 2.226 115 I HA -0.213 3.957 4.170 -0.001 0.000 0.245 115 I C 2.327 178.359 176.117 -0.141 0.000 1.100 115 I CA 1.157 62.423 61.300 -0.057 0.000 1.374 115 I CB -0.272 37.726 38.000 -0.003 0.000 1.057 115 I HN 0.211 nan 8.210 nan 0.000 0.413 116 K N 0.910 121.227 120.400 -0.137 0.000 2.097 116 K HA -0.096 4.224 4.320 -0.001 0.000 0.205 116 K C 2.289 178.812 176.600 -0.127 0.000 1.050 116 K CA 1.433 57.637 56.287 -0.138 0.000 0.938 116 K CB -0.267 32.168 32.500 -0.108 0.000 0.718 116 K HN 0.305 nan 8.250 nan 0.000 0.442 117 A N 1.636 124.394 122.820 -0.103 0.000 1.902 117 A HA -0.254 4.065 4.320 -0.001 0.000 0.217 117 A C 2.232 179.772 177.584 -0.073 0.000 1.181 117 A CA 1.724 53.722 52.037 -0.064 0.000 0.623 117 A CB -0.506 18.468 19.000 -0.042 0.000 0.818 117 A HN 0.252 nan 8.150 nan 0.000 0.443 118 Q N 0.068 119.807 119.800 -0.101 0.000 2.030 118 Q HA -0.191 4.149 4.340 -0.001 0.000 0.204 118 Q C 2.165 178.042 176.000 -0.205 0.000 0.986 118 Q CA 2.314 58.047 55.803 -0.116 0.000 0.843 118 Q CB -0.325 28.345 28.738 -0.114 0.000 0.904 118 Q HN 0.657 nan 8.270 nan 0.000 0.420 119 R N -0.099 120.169 120.500 -0.387 0.000 2.081 119 R HA -0.127 4.212 4.340 -0.001 0.000 0.235 119 R C 2.403 178.586 176.300 -0.194 0.000 1.131 119 R CA 1.611 57.311 56.100 -0.666 0.000 0.960 119 R CB -0.339 29.296 30.300 -1.108 0.000 0.856 119 R HN 0.265 nan 8.270 nan 0.000 0.436 120 K N 1.089 121.436 120.400 -0.089 0.000 2.074 120 K HA -0.166 4.153 4.320 -0.001 0.000 0.209 120 K C 1.911 178.550 176.600 0.065 0.000 1.048 120 K CA 1.377 57.682 56.287 0.030 0.000 0.926 120 K CB -0.073 32.438 32.500 0.017 0.000 0.713 120 K HN 0.149 nan 8.250 nan 0.000 0.444 121 L N 0.710 121.956 121.223 0.037 0.000 2.109 121 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 121 L C 2.420 179.354 176.870 0.107 0.000 1.086 121 L CA 0.660 55.533 54.840 0.055 0.000 0.760 121 L CB -0.298 41.787 42.059 0.043 0.000 0.910 121 L HN 0.237 nan 8.230 nan 0.000 0.437 122 L N -0.457 120.862 121.223 0.161 0.000 2.083 122 L HA -0.249 4.091 4.340 -0.001 0.000 0.209 122 L C 2.562 179.775 176.870 0.571 0.000 1.083 122 L CA 0.797 55.865 54.840 0.379 0.000 0.752 122 L CB -0.375 41.835 42.059 0.252 0.000 0.899 122 L HN 0.240 nan 8.230 nan 0.000 0.433 123 I N 0.550 121.407 120.570 0.478 0.000 2.300 123 I HA -0.253 3.917 4.170 -0.001 0.000 0.252 123 I C 2.325 178.566 176.117 0.207 0.000 1.119 123 I CA 1.613 63.149 61.300 0.394 0.000 1.384 123 I CB -1.764 36.405 38.000 0.282 0.000 1.062 123 I HN 0.261 nan 8.210 nan 0.000 0.426 124 G N -1.517 107.331 108.800 0.080 0.000 2.959 124 G HA2 -0.164 3.796 3.960 -0.001 0.000 0.203 124 G HA3 -0.164 3.796 3.960 -0.001 0.000 0.203 124 G C 0.843 175.578 174.900 -0.274 0.000 1.176 124 G CA 0.302 45.332 45.100 -0.116 0.000 0.860 124 G HN 0.348 nan 8.290 nan 0.000 0.507 125 Y N -1.523 118.852 120.300 0.124 0.000 2.420 125 Y HA 0.604 5.153 4.550 -0.001 0.000 0.099 125 Y C 0.690 176.522 175.900 -0.114 0.000 1.023 125 Y CA -0.783 57.349 58.100 0.053 0.000 1.758 125 Y CB 0.945 39.543 38.460 0.230 0.000 1.102 125 Y HN -0.064 nan 8.280 nan 0.000 0.246 130 K N 0.427 120.803 120.400 -0.040 0.000 2.476 130 K HA 0.343 4.663 4.320 -0.001 0.000 0.196 130 K C -0.057 176.502 176.600 -0.068 0.000 1.025 130 K CA 0.092 56.351 56.287 -0.046 0.000 1.138 130 K CB 0.222 32.700 32.500 -0.036 0.000 0.860 130 K HN -0.050 nan 8.250 nan 0.000 0.515 131 V N 2.283 122.147 119.914 -0.082 0.000 2.498 131 V HA -0.005 4.114 4.120 -0.001 0.000 0.279 131 V C 0.365 176.399 176.094 -0.101 0.000 1.048 131 V CA -0.900 61.329 62.300 -0.118 0.000 0.967 131 V CB 1.113 32.845 31.823 -0.153 0.000 0.988 131 V HN 0.261 nan 8.190 nan 0.000 0.473 132 D N 3.449 123.794 120.400 -0.092 0.000 2.414 132 D HA 0.030 4.670 4.640 -0.001 0.000 0.242 132 D C 0.670 176.952 176.300 -0.029 0.000 1.129 132 D CA -0.097 53.864 54.000 -0.064 0.000 0.885 132 D CB 1.421 42.175 40.800 -0.078 0.000 1.198 132 D HN 0.506 nan 8.370 nan 0.000 0.437 133 K N 2.928 123.312 120.400 -0.026 0.000 2.029 133 K HA -0.067 4.253 4.320 -0.001 0.000 0.205 133 K C 1.777 178.407 176.600 0.050 0.000 1.042 133 K CA 0.912 57.196 56.287 -0.006 0.000 0.949 133 K CB -0.177 32.302 32.500 -0.036 0.000 0.740 133 K HN 0.280 nan 8.250 nan 0.000 0.442 134 K N 1.348 121.762 120.400 0.023 0.000 2.147 134 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 134 K C 1.867 178.501 176.600 0.057 0.000 1.049 134 K CA 1.627 57.934 56.287 0.033 0.000 0.936 134 K CB -0.083 32.421 32.500 0.008 0.000 0.722 134 K HN 0.137 nan 8.250 nan 0.000 0.446 135 K N -0.409 120.009 120.400 0.031 0.000 2.062 135 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 135 K C 2.153 178.826 176.600 0.121 0.000 1.051 135 K CA 1.012 57.303 56.287 0.006 0.000 0.941 135 K CB -0.288 32.103 32.500 -0.182 0.000 0.719 135 K HN 0.120 nan 8.250 nan 0.000 0.440 136 F N 2.085 122.032 119.950 -0.005 0.000 2.134 136 F HA -0.202 4.325 4.527 -0.001 0.000 0.299 136 F C 2.100 177.974 175.800 0.124 0.000 1.097 136 F CA 1.871 59.897 58.000 0.043 0.000 1.264 136 F CB -0.119 38.876 39.000 -0.007 0.000 1.001 136 F HN 0.121 nan 8.300 nan 0.000 0.479 137 E N 0.504 120.852 120.200 0.247 0.000 2.118 137 E HA -0.235 4.115 4.350 -0.001 0.000 0.195 137 E C 2.004 178.672 176.600 0.115 0.000 0.992 137 E CA 1.947 58.443 56.400 0.161 0.000 0.804 137 E CB -0.223 29.541 29.700 0.106 0.000 0.741 137 E HN 0.593 nan 8.360 nan 0.000 0.458 138 E N -0.762 119.494 120.200 0.093 0.000 2.152 138 E HA -0.066 4.283 4.350 -0.001 0.000 0.192 138 E C 1.894 178.495 176.600 0.002 0.000 0.983 138 E CA 0.671 57.100 56.400 0.048 0.000 0.818 138 E CB -0.052 29.703 29.700 0.092 0.000 0.758 138 E HN 0.343 nan 8.360 nan 0.000 0.467 139 A N 1.095 123.932 122.820 0.029 0.000 2.066 139 A HA -0.140 4.180 4.320 -0.001 0.000 0.218 139 A C 1.734 179.263 177.584 -0.092 0.000 1.157 139 A CA 0.429 52.441 52.037 -0.042 0.000 0.670 139 A CB -0.673 18.286 19.000 -0.069 0.000 0.804 139 A HN 0.498 nan 8.150 nan 0.000 0.453 140 W N 0.796 121.928 121.300 -0.280 0.000 2.800 140 W HA 0.069 4.728 4.660 -0.001 0.000 0.249 140 W C -0.580 175.873 176.519 -0.109 0.000 1.294 140 W CA 0.688 57.901 57.345 -0.220 0.000 1.402 140 W CB 0.079 29.422 29.460 -0.196 0.000 1.126 140 W HN 0.306 nan 8.180 nan 0.000 0.652 141 N N 2.009 120.719 118.700 0.018 0.000 2.765 141 N HA 0.141 4.880 4.740 -0.001 0.000 0.277 141 N C -2.767 172.636 175.510 -0.178 0.000 1.750 141 N CA -0.932 52.081 53.050 -0.062 0.000 0.827 141 N CB 1.064 39.547 38.487 -0.007 0.000 1.200 141 N HN -0.090 nan 8.380 nan 0.000 0.494 142 P HA 0.014 nan 4.420 nan 0.000 0.267 142 P C 0.634 177.612 177.300 -0.538 0.000 1.200 142 P CA 0.317 63.299 63.100 -0.197 0.000 0.772 142 P CB 0.996 32.734 31.700 0.062 0.000 0.855 143 T N -3.202 111.037 114.554 -0.526 0.000 3.058 143 T HA 0.139 4.488 4.350 -0.001 0.000 0.278 143 T C 0.326 174.836 174.700 -0.316 0.000 0.974 143 T CA -0.046 61.643 62.100 -0.684 0.000 0.893 143 T CB -0.233 68.260 68.868 -0.625 0.000 1.138 143 T HN 0.422 nan 8.240 nan 0.000 0.529 144 H N 1.463 120.654 119.070 0.203 0.000 2.589 144 H HA 0.731 5.286 4.556 -0.001 0.000 0.335 144 H C -0.796 174.688 175.328 0.261 0.000 1.019 144 H CA -1.048 55.180 56.048 0.300 0.000 1.213 144 H CB 1.584 31.379 29.762 0.055 0.000 1.472 144 H HN 0.349 nan 8.280 nan 0.000 0.508 145 A N 2.694 125.649 122.820 0.226 0.000 2.294 145 A HA 0.594 4.914 4.320 -0.001 0.000 0.316 145 A C 0.335 177.844 177.584 -0.124 0.000 1.359 145 A CA -0.574 51.239 52.037 -0.373 0.000 0.956 145 A CB -0.033 17.989 19.000 -1.630 0.000 1.155 145 A HN 0.746 nan 8.150 nan 0.000 0.544 146 A N 3.879 126.652 122.820 -0.079 0.000 2.506 146 A HA 0.544 4.864 4.320 -0.001 0.000 0.320 146 A C -0.005 177.548 177.584 -0.050 0.000 1.424 146 A CA -0.272 51.747 52.037 -0.030 0.000 1.044 146 A CB -0.588 18.361 19.000 -0.084 0.000 1.140 146 A HN 0.750 nan 8.150 nan 0.000 0.538 147 I N 3.600 124.156 120.570 -0.023 0.000 2.224 147 I HA 0.134 4.303 4.170 -0.001 0.000 0.293 147 I C 0.638 176.766 176.117 0.019 0.000 1.155 147 I CA 0.224 61.524 61.300 0.000 0.000 1.297 147 I CB 0.002 38.014 38.000 0.020 0.000 1.487 147 I HN 0.712 nan 8.210 nan 0.000 0.564 148 S N 2.737 118.446 115.700 0.015 0.000 2.967 148 S HA 0.180 4.649 4.470 -0.001 0.000 0.236 148 S C 0.745 175.381 174.600 0.060 0.000 0.804 148 S CA -0.462 57.749 58.200 0.018 0.000 1.223 148 S CB -0.270 62.904 63.200 -0.044 0.000 1.268 148 S HN 0.448 nan 8.310 nan 0.000 0.573 149 L N 2.082 123.360 121.223 0.092 0.000 1.961 149 L HA 0.067 4.407 4.340 -0.001 0.000 0.210 149 L C 1.159 178.175 176.870 0.244 0.000 1.072 149 L CA 1.994 56.926 54.840 0.155 0.000 0.749 149 L CB -0.276 41.896 42.059 0.188 0.000 0.889 149 L HN 0.753 nan 8.230 nan 0.000 0.432 150 S N -2.986 112.871 115.700 0.262 0.000 2.643 150 S HA 0.601 5.071 4.470 -0.001 0.000 0.270 150 S C -0.176 174.546 174.600 0.203 0.000 1.166 150 S CA -0.288 58.102 58.200 0.317 0.000 0.815 150 S CB 1.438 64.924 63.200 0.477 0.000 1.139 150 S HN 0.735 nan 8.310 nan 0.000 0.472 151 G N 0.631 109.516 108.800 0.141 0.000 2.697 151 G HA2 0.080 4.039 3.960 -0.001 0.000 0.240 151 G HA3 0.080 4.039 3.960 -0.001 0.000 0.240 151 G C -0.615 174.181 174.900 -0.174 0.000 1.346 151 G CA 0.490 45.493 45.100 -0.162 0.000 0.887 151 G HN 1.438 nan 8.290 nan 0.000 0.569 152 E N 1.116 121.222 120.200 -0.158 0.000 2.149 152 E HA 0.559 4.909 4.350 -0.001 0.000 0.255 152 E C -0.940 175.635 176.600 -0.042 0.000 0.888 152 E CA -2.023 54.298 56.400 -0.131 0.000 0.742 152 E CB 1.521 31.105 29.700 -0.193 0.000 1.164 152 E HN 0.150 nan 8.360 nan 0.000 0.422 153 P HA -0.165 nan 4.420 nan 0.000 0.219 153 P C 1.077 178.396 177.300 0.032 0.000 1.146 153 P CA 0.917 64.036 63.100 0.031 0.000 0.808 153 P CB 0.132 31.856 31.700 0.041 0.000 0.779 154 M N -1.185 118.411 119.600 -0.006 0.000 2.632 154 M HA -0.012 4.468 4.480 -0.001 0.000 0.256 154 M C 1.950 178.220 176.300 -0.051 0.000 1.080 154 M CA 0.742 56.037 55.300 -0.008 0.000 1.084 154 M CB -1.236 31.352 32.600 -0.020 0.000 1.439 154 M HN 0.033 nan 8.290 nan 0.000 0.509 155 L N -1.258 119.931 121.223 -0.057 0.000 2.465 155 L HA -0.098 4.241 4.340 -0.001 0.000 0.224 155 L C 0.748 177.494 176.870 -0.206 0.000 1.145 155 L CA 0.124 54.896 54.840 -0.113 0.000 0.834 155 L CB -0.549 41.469 42.059 -0.069 0.000 0.944 155 L HN 0.128 nan 8.230 nan 0.000 0.451 156 Y N 2.041 122.164 120.300 -0.296 0.000 2.436 156 Y HA 0.134 4.683 4.550 -0.001 0.000 0.336 156 Y C -1.659 173.906 175.900 -0.558 0.000 1.049 156 Y CA -2.901 54.928 58.100 -0.452 0.000 1.294 156 Y CB 0.847 39.175 38.460 -0.221 0.000 1.179 156 Y HN -0.102 nan 8.280 nan 0.000 0.520 157 P HA -0.172 nan 4.420 nan 0.000 0.219 157 P C -0.467 176.187 177.300 -1.077 0.000 1.146 157 P CA 1.737 64.063 63.100 -1.291 0.000 0.808 157 P CB 0.035 30.607 31.700 -1.880 0.000 0.779 158 Y N -2.076 117.572 120.300 -1.087 0.000 2.833 158 Y HA 0.326 4.876 4.550 -0.001 0.000 0.339 158 Y C 1.721 177.503 175.900 -0.196 0.000 1.032 158 Y CA -0.924 56.800 58.100 -0.627 0.000 1.450 158 Y CB -1.088 37.017 38.460 -0.591 0.000 1.296 158 Y HN -0.122 nan 8.280 nan 0.000 0.535 159 M N 0.901 120.511 119.600 0.016 0.000 2.065 159 M HA -0.033 4.447 4.480 -0.001 0.000 0.259 159 M C 2.329 178.701 176.300 0.120 0.000 1.069 159 M CA 2.246 57.657 55.300 0.185 0.000 1.110 159 M CB -0.923 31.744 32.600 0.111 0.000 1.328 159 M HN 0.439 nan 8.290 nan 0.000 0.405 160 G N -0.147 108.689 108.800 0.060 0.000 2.529 160 G HA2 -0.288 3.671 3.960 -0.001 0.000 0.219 160 G HA3 -0.288 3.671 3.960 -0.001 0.000 0.219 160 G C 1.335 176.256 174.900 0.035 0.000 1.177 160 G CA 1.407 46.528 45.100 0.036 0.000 0.773 160 G HN 0.522 nan 8.290 nan 0.000 0.573 161 D N -0.029 120.404 120.400 0.055 0.000 2.144 161 D HA -0.073 4.567 4.640 -0.001 0.000 0.199 161 D C 2.437 178.764 176.300 0.044 0.000 0.984 161 D CA 0.588 54.610 54.000 0.037 0.000 0.834 161 D CB -0.221 40.591 40.800 0.019 0.000 0.955 161 D HN 0.253 nan 8.370 nan 0.000 0.465 162 L N 0.626 121.925 121.223 0.127 0.000 2.046 162 L HA -0.147 4.193 4.340 -0.001 0.000 0.208 162 L C 2.268 179.161 176.870 0.038 0.000 1.077 162 L CA 1.188 56.084 54.840 0.093 0.000 0.747 162 L CB -0.307 41.890 42.059 0.230 0.000 0.896 162 L HN -0.154 nan 8.230 nan 0.000 0.432 163 V N -0.150 119.789 119.914 0.042 0.000 2.343 163 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 163 V C 2.618 178.532 176.094 -0.300 0.000 1.051 163 V CA 1.828 64.068 62.300 -0.100 0.000 1.036 163 V CB -0.610 31.122 31.823 -0.153 0.000 0.654 163 V HN 0.488 nan 8.190 nan 0.000 0.451 164 E N -0.392 119.720 120.200 -0.146 0.000 2.077 164 E HA -0.193 4.156 4.350 -0.001 0.000 0.193 164 E C 2.262 178.859 176.600 -0.005 0.000 0.989 164 E CA 0.926 57.292 56.400 -0.058 0.000 0.800 164 E CB -0.316 29.385 29.700 0.001 0.000 0.746 164 E HN 0.566 nan 8.360 nan 0.000 0.452 165 E N 0.277 120.441 120.200 -0.059 0.000 2.070 165 E HA -0.163 4.187 4.350 -0.001 0.000 0.197 165 E C 2.043 178.596 176.600 -0.077 0.000 1.004 165 E CA 0.777 57.114 56.400 -0.105 0.000 0.805 165 E CB -0.437 29.126 29.700 -0.229 0.000 0.744 165 E HN 0.244 nan 8.360 nan 0.000 0.451 166 F N 0.717 120.622 119.950 -0.075 0.000 2.134 166 F HA -0.143 4.383 4.527 -0.001 0.000 0.299 166 F C 2.403 178.354 175.800 0.252 0.000 1.097 166 F CA 1.370 59.334 58.000 -0.061 0.000 1.264 166 F CB -0.785 38.096 39.000 -0.198 0.000 1.001 166 F HN 0.263 nan 8.300 nan 0.000 0.479 167 H N -0.494 118.752 119.070 0.294 0.000 2.353 167 H HA -0.130 4.426 4.556 -0.001 0.000 0.300 167 H C 2.094 177.525 175.328 0.172 0.000 1.090 167 H CA 1.041 57.216 56.048 0.212 0.000 1.327 167 H CB -0.067 29.774 29.762 0.131 0.000 1.383 167 H HN 0.196 nan 8.280 nan 0.000 0.508 168 K N 0.791 121.345 120.400 0.256 0.000 2.209 168 K HA -0.094 4.225 4.320 -0.001 0.000 0.204 168 K C 1.417 178.116 176.600 0.166 0.000 1.048 168 K CA 0.855 57.239 56.287 0.162 0.000 0.940 168 K CB 0.059 32.618 32.500 0.098 0.000 0.729 168 K HN 0.296 nan 8.250 nan 0.000 0.451 169 R N -0.346 120.303 120.500 0.249 0.000 2.480 169 R HA 0.085 4.424 4.340 -0.001 0.000 0.277 169 R C 0.599 177.045 176.300 0.244 0.000 1.008 169 R CA 0.323 56.580 56.100 0.260 0.000 1.090 169 R CB 0.672 31.186 30.300 0.356 0.000 1.234 169 R HN 0.278 nan 8.270 nan 0.000 0.549 170 G N 0.608 109.539 108.800 0.218 0.000 2.143 170 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.248 170 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.248 170 G C -0.083 174.871 174.900 0.089 0.000 0.991 170 G CA -0.158 45.000 45.100 0.097 0.000 0.689 170 G HN 0.213 nan 8.290 nan 0.000 0.522 171 F N 1.454 121.499 119.950 0.160 0.000 2.377 171 F HA 0.620 5.147 4.527 -0.001 0.000 0.328 171 F C 1.327 177.238 175.800 0.185 0.000 1.094 171 F CA 0.094 58.183 58.000 0.148 0.000 1.093 171 F CB 1.284 40.390 39.000 0.176 0.000 1.214 171 F HN 0.151 nan 8.300 nan 0.000 0.518 172 T N -1.765 113.022 114.554 0.388 0.000 2.928 172 T HA 0.650 5.000 4.350 -0.001 0.000 0.284 172 T C -0.230 174.613 174.700 0.237 0.000 1.008 172 T CA -0.813 61.435 62.100 0.245 0.000 1.057 172 T CB 1.321 70.368 68.868 0.299 0.000 1.018 172 T HN 0.657 nan 8.240 nan 0.000 0.493 173 T N -0.433 114.083 114.554 -0.064 0.000 2.885 173 T HA 0.719 5.069 4.350 -0.001 0.000 0.285 173 T C -1.069 173.198 174.700 -0.721 0.000 1.019 173 T CA -0.897 61.090 62.100 -0.189 0.000 1.010 173 T CB 0.822 69.662 68.868 -0.047 0.000 1.022 173 T HN 0.544 nan 8.240 nan 0.000 0.466 174 F N 1.545 121.501 119.950 0.010 0.000 2.612 174 F HA 0.547 5.073 4.527 -0.001 0.000 0.332 174 F C -0.824 175.005 175.800 0.048 0.000 1.167 174 F CA -1.178 56.862 58.000 0.065 0.000 0.970 174 F CB 1.258 40.291 39.000 0.055 0.000 1.234 174 F HN 0.356 nan 8.300 nan 0.000 0.453 175 I N 3.744 124.437 120.570 0.204 0.000 2.359 175 I HA 0.462 4.631 4.170 -0.001 0.000 0.294 175 I C -0.352 175.875 176.117 0.183 0.000 0.987 175 I CA -1.093 60.297 61.300 0.149 0.000 1.225 175 I CB 1.676 39.751 38.000 0.125 0.000 1.366 175 I HN 0.225 nan 8.210 nan 0.000 0.466 176 V N 5.225 125.183 119.914 0.074 0.000 2.409 176 V HA 0.618 4.738 4.120 -0.001 0.000 0.291 176 V C -0.008 176.100 176.094 0.023 0.000 1.020 176 V CA -0.392 61.931 62.300 0.038 0.000 0.848 176 V CB 1.720 33.484 31.823 -0.099 0.000 0.990 176 V HN 0.836 nan 8.190 nan 0.000 0.430 177 T N 2.405 116.961 114.554 0.002 0.000 2.906 177 T HA 0.337 4.686 4.350 -0.001 0.000 0.295 177 T C 0.736 175.344 174.700 -0.152 0.000 1.061 177 T CA -0.526 61.508 62.100 -0.111 0.000 1.000 177 T CB 1.429 70.161 68.868 -0.226 0.000 1.103 177 T HN 0.772 nan 8.240 nan 0.000 0.486 178 N N 1.556 120.146 118.700 -0.183 0.000 2.461 178 N HA 0.202 4.942 4.740 -0.001 0.000 0.188 178 N C 1.413 176.788 175.510 -0.226 0.000 1.134 178 N CA 0.973 53.946 53.050 -0.129 0.000 0.878 178 N CB -0.274 38.113 38.487 -0.167 0.000 0.972 178 N HN 1.126 nan 8.380 nan 0.000 0.456 179 G N -0.453 108.033 108.800 -0.525 0.000 2.184 179 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.264 179 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.264 179 G C 0.863 175.530 174.900 -0.388 0.000 0.975 179 G CA 0.932 45.517 45.100 -0.859 0.000 0.642 179 G HN 0.688 nan 8.290 nan 0.000 0.536 180 T N -1.535 112.882 114.554 -0.227 0.000 3.148 180 T HA 0.477 4.826 4.350 -0.001 0.000 0.253 180 T C 1.079 175.765 174.700 -0.023 0.000 1.134 180 T CA 0.838 62.900 62.100 -0.064 0.000 1.051 180 T CB -0.044 68.799 68.868 -0.042 0.000 0.959 180 T HN 0.547 nan 8.240 nan 0.000 0.525 181 I N 2.340 122.889 120.570 -0.036 0.000 2.934 181 I HA 0.262 4.431 4.170 -0.001 0.000 0.312 181 I C -1.676 174.571 176.117 0.218 0.000 1.342 181 I CA -2.402 58.928 61.300 0.050 0.000 0.946 181 I CB 1.501 39.495 38.000 -0.009 0.000 2.034 181 I HN -0.077 nan 8.210 nan 0.000 0.604 182 P HA -0.221 nan 4.420 nan 0.000 0.218 182 P C 1.147 178.503 177.300 0.093 0.000 1.148 182 P CA 1.526 64.788 63.100 0.270 0.000 0.822 182 P CB 0.175 31.971 31.700 0.160 0.000 0.784 183 E N 0.819 121.056 120.200 0.062 0.000 2.153 183 E HA -0.201 4.149 4.350 -0.001 0.000 0.194 183 E C 2.087 178.691 176.600 0.007 0.000 0.988 183 E CA 1.026 57.435 56.400 0.015 0.000 0.811 183 E CB -0.966 28.735 29.700 0.001 0.000 0.746 183 E HN 0.151 nan 8.360 nan 0.000 0.466 184 R N 0.671 121.190 120.500 0.033 0.000 2.092 184 R HA -0.021 4.318 4.340 -0.001 0.000 0.231 184 R C 2.344 178.666 176.300 0.036 0.000 1.119 184 R CA 0.733 56.843 56.100 0.016 0.000 0.970 184 R CB -0.679 29.633 30.300 0.020 0.000 0.864 184 R HN 0.273 nan 8.270 nan 0.000 0.440 185 L N 0.989 122.253 121.223 0.068 0.000 2.056 185 L HA -0.059 4.280 4.340 -0.001 0.000 0.207 185 L C 1.527 178.351 176.870 -0.076 0.000 1.078 185 L CA 1.873 56.695 54.840 -0.031 0.000 0.749 185 L CB -0.512 41.381 42.059 -0.277 0.000 0.901 185 L HN 0.261 nan 8.230 nan 0.000 0.433 186 E N -0.508 119.650 120.200 -0.069 0.000 2.118 186 E HA -0.256 4.093 4.350 -0.001 0.000 0.195 186 E C 2.021 178.596 176.600 -0.041 0.000 0.992 186 E CA 1.595 57.958 56.400 -0.063 0.000 0.804 186 E CB -0.104 29.567 29.700 -0.048 0.000 0.741 186 E HN 0.620 nan 8.360 nan 0.000 0.458 187 E N 0.313 120.495 120.200 -0.029 0.000 2.047 187 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 187 E C 2.039 178.629 176.600 -0.016 0.000 0.987 187 E CA 1.108 57.495 56.400 -0.022 0.000 0.799 187 E CB -0.026 29.658 29.700 -0.026 0.000 0.752 187 E HN 0.226 nan 8.360 nan 0.000 0.449 188 M N 0.171 119.763 119.600 -0.013 0.000 2.229 188 M HA -0.121 4.358 4.480 -0.001 0.000 0.264 188 M C 2.158 178.451 176.300 -0.012 0.000 1.063 188 M CA 1.165 56.463 55.300 -0.004 0.000 1.114 188 M CB -0.071 32.535 32.600 0.010 0.000 1.387 188 M HN 0.120 nan 8.290 nan 0.000 0.420 189 I N -0.024 120.529 120.570 -0.029 0.000 2.163 189 I HA -0.312 3.857 4.170 -0.001 0.000 0.240 189 I C 2.580 178.682 176.117 -0.025 0.000 1.081 189 I CA 1.339 62.617 61.300 -0.036 0.000 1.353 189 I CB -0.439 37.525 38.000 -0.059 0.000 1.054 189 I HN 0.290 nan 8.210 nan 0.000 0.407 190 K N 1.155 121.540 120.400 -0.025 0.000 2.063 190 K HA -0.211 4.108 4.320 -0.001 0.000 0.208 190 K C 1.518 178.112 176.600 -0.011 0.000 1.048 190 K CA 1.693 57.968 56.287 -0.019 0.000 0.928 190 K CB 0.003 32.492 32.500 -0.018 0.000 0.713 190 K HN 0.339 nan 8.250 nan 0.000 0.442 191 E N 0.460 120.655 120.200 -0.007 0.000 2.465 191 E HA -0.052 4.297 4.350 -0.001 0.000 0.191 191 E C -0.711 175.891 176.600 0.003 0.000 1.053 191 E CA -0.010 56.389 56.400 -0.001 0.000 0.869 191 E CB 0.194 29.895 29.700 0.001 0.000 0.977 191 E HN 0.288 nan 8.360 nan 0.000 0.483 192 D N 1.748 122.149 120.400 0.001 0.000 2.735 192 D HA -0.199 4.441 4.640 -0.001 0.000 0.235 192 D C -0.837 175.475 176.300 0.021 0.000 1.175 192 D CA 0.887 54.891 54.000 0.007 0.000 0.683 192 D CB -0.635 40.169 40.800 0.007 0.000 1.008 192 D HN 0.089 nan 8.370 nan 0.000 0.416 193 K N 1.194 121.606 120.400 0.020 0.000 3.022 193 K HA 0.297 4.616 4.320 -0.001 0.000 0.178 193 K C -0.163 176.454 176.600 0.028 0.000 1.089 193 K CA -0.507 55.797 56.287 0.028 0.000 0.916 193 K CB 0.634 33.145 32.500 0.017 0.000 1.159 193 K HN 0.240 nan 8.250 nan 0.000 0.592 194 L N 2.399 123.647 121.223 0.043 0.000 2.375 194 L HA 0.447 4.787 4.340 -0.001 0.000 0.271 194 L C -1.787 175.128 176.870 0.074 0.000 1.107 194 L CA -1.993 52.872 54.840 0.040 0.000 0.806 194 L CB 0.324 42.397 42.059 0.023 0.000 1.146 194 L HN 0.180 nan 8.230 nan 0.000 0.447 195 P HA 0.155 nan 4.420 nan 0.000 0.276 195 P C 0.230 177.529 177.300 -0.002 0.000 1.261 195 P CA -0.451 62.673 63.100 0.041 0.000 0.800 195 P CB 0.815 32.507 31.700 -0.013 0.000 1.066 196 T N -1.285 113.216 114.554 -0.089 0.000 2.720 196 T HA -0.174 4.176 4.350 -0.001 0.000 0.268 196 T C 0.877 175.412 174.700 -0.275 0.000 1.037 196 T CA 1.513 63.469 62.100 -0.241 0.000 1.144 196 T CB -0.266 68.324 68.868 -0.464 0.000 0.864 196 T HN 0.531 nan 8.240 nan 0.000 0.444 197 Q N -0.161 119.418 119.800 -0.367 0.000 2.289 197 Q HA 0.563 4.903 4.340 -0.001 0.000 0.270 197 Q C -2.158 173.820 176.000 -0.036 0.000 1.038 197 Q CA -0.798 54.883 55.803 -0.203 0.000 0.812 197 Q CB 1.606 30.236 28.738 -0.180 0.000 1.300 197 Q HN 0.218 nan 8.270 nan 0.000 0.427 198 L N 4.186 125.407 121.223 -0.003 0.000 2.313 198 L HA 0.560 4.899 4.340 -0.001 0.000 0.283 198 L C -2.039 174.918 176.870 0.145 0.000 1.013 198 L CA -0.181 54.735 54.840 0.127 0.000 0.816 198 L CB 1.119 43.251 42.059 0.122 0.000 1.236 198 L HN 0.651 nan 8.230 nan 0.000 0.419 199 Y N 4.077 124.444 120.300 0.113 0.000 2.352 199 Y HA 0.614 5.163 4.550 -0.001 0.000 0.339 199 Y C -0.291 175.671 175.900 0.104 0.000 0.992 199 Y CA -0.911 57.258 58.100 0.116 0.000 1.100 199 Y CB 2.194 40.715 38.460 0.101 0.000 1.192 199 Y HN 0.413 nan 8.280 nan 0.000 0.458 200 V N 3.790 123.867 119.914 0.272 0.000 2.417 200 V HA 0.421 4.541 4.120 -0.001 0.000 0.291 200 V C -0.437 175.749 176.094 0.154 0.000 1.024 200 V CA -0.379 62.005 62.300 0.141 0.000 0.861 200 V CB 1.608 33.517 31.823 0.142 0.000 0.985 200 V HN 0.778 nan 8.190 nan 0.000 0.436 201 S N 7.199 122.968 115.700 0.115 0.000 2.465 201 S HA 0.614 5.083 4.470 -0.001 0.000 0.279 201 S C -0.666 174.032 174.600 0.162 0.000 1.201 201 S CA -0.421 57.866 58.200 0.145 0.000 1.053 201 S CB 0.197 63.491 63.200 0.155 0.000 0.953 201 S HN 0.564 nan 8.310 nan 0.000 0.488 202 I N 4.827 125.495 120.570 0.164 0.000 2.406 202 I HA 0.335 4.504 4.170 -0.001 0.000 0.290 202 I C 1.043 177.299 176.117 0.232 0.000 0.999 202 I CA -0.098 61.330 61.300 0.213 0.000 1.124 202 I CB 2.081 40.207 38.000 0.211 0.000 1.289 202 I HN 0.815 nan 8.210 nan 0.000 0.441 203 T N 1.779 116.519 114.554 0.310 0.000 3.170 203 T HA 0.745 5.095 4.350 -0.001 0.000 0.288 203 T C 0.089 174.998 174.700 0.347 0.000 0.992 203 T CA -0.161 62.105 62.100 0.276 0.000 0.909 203 T CB 0.277 69.343 68.868 0.330 0.000 1.133 203 T HN 0.584 nan 8.240 nan 0.000 0.530 204 A N 2.482 125.552 122.820 0.415 0.000 2.437 204 A HA 0.731 5.051 4.320 -0.001 0.000 0.293 204 A C -2.612 175.047 177.584 0.124 0.000 1.038 204 A CA -1.426 50.794 52.037 0.306 0.000 0.708 204 A CB 1.748 21.005 19.000 0.427 0.000 1.251 204 A HN 0.010 nan 8.150 nan 0.000 0.409 205 P HA 0.152 nan 4.420 nan 0.000 0.251 205 P C -0.520 176.782 177.300 0.004 0.000 1.223 205 P CA 0.815 63.582 63.100 -0.555 0.000 0.796 205 P CB 0.087 31.039 31.700 -1.247 0.000 1.068 206 D N -2.476 117.978 120.400 0.089 0.000 2.609 206 D HA 0.199 4.838 4.640 -0.001 0.000 0.239 206 D C 0.801 176.888 176.300 -0.356 0.000 1.229 206 D CA -0.873 53.074 54.000 -0.090 0.000 0.808 206 D CB 0.191 40.964 40.800 -0.046 0.000 1.448 206 D HN -0.312 nan 8.370 nan 0.000 0.433 207 I N 0.101 120.181 120.570 -0.817 0.000 2.248 207 I HA -0.297 3.872 4.170 -0.001 0.000 0.248 207 I C 1.482 177.461 176.117 -0.230 0.000 1.107 207 I CA 1.550 62.398 61.300 -0.753 0.000 1.373 207 I CB 0.009 37.527 38.000 -0.802 0.000 1.055 207 I HN 0.452 nan 8.210 nan 0.000 0.418 208 E N -0.035 120.071 120.200 -0.158 0.000 2.072 208 E HA -0.149 4.200 4.350 -0.001 0.000 0.191 208 E C 2.126 178.724 176.600 -0.002 0.000 0.985 208 E CA 1.585 57.944 56.400 -0.067 0.000 0.801 208 E CB -0.564 29.098 29.700 -0.063 0.000 0.750 208 E HN 0.369 nan 8.360 nan 0.000 0.452 209 T N 0.302 114.885 114.554 0.050 0.000 2.821 209 T HA -0.159 4.191 4.350 -0.001 0.000 0.267 209 T C 1.546 176.316 174.700 0.118 0.000 1.046 209 T CA 1.136 63.304 62.100 0.113 0.000 1.139 209 T CB -0.487 68.499 68.868 0.197 0.000 0.871 209 T HN 0.228 nan 8.240 nan 0.000 0.454 210 Y N 2.894 123.207 120.300 0.021 0.000 2.165 210 Y HA -0.200 4.350 4.550 -0.001 0.000 0.286 210 Y C 2.171 178.056 175.900 -0.026 0.000 1.155 210 Y CA 1.272 59.407 58.100 0.058 0.000 1.164 210 Y CB -0.456 38.102 38.460 0.164 0.000 0.978 210 Y HN 0.123 nan 8.280 nan 0.000 0.513 211 N N -0.352 118.314 118.700 -0.057 0.000 2.171 211 N HA -0.142 4.598 4.740 -0.001 0.000 0.184 211 N C 2.065 177.485 175.510 -0.150 0.000 1.021 211 N CA 1.673 54.633 53.050 -0.149 0.000 0.854 211 N CB -0.613 37.843 38.487 -0.052 0.000 0.994 211 N HN 0.529 nan 8.380 nan 0.000 0.426 212 S N -0.364 115.286 115.700 -0.084 0.000 2.436 212 S HA 0.040 4.509 4.470 -0.001 0.000 0.228 212 S C 2.032 176.581 174.600 -0.084 0.000 1.014 212 S CA 0.489 58.645 58.200 -0.072 0.000 0.950 212 S CB -0.230 62.949 63.200 -0.035 0.000 0.784 212 S HN 0.009 nan 8.310 nan 0.000 0.504 213 V N 2.220 122.086 119.914 -0.081 0.000 2.672 213 V HA 0.114 4.233 4.120 -0.001 0.000 0.242 213 V C 1.919 177.919 176.094 -0.158 0.000 1.059 213 V CA 1.278 63.545 62.300 -0.054 0.000 1.081 213 V CB -0.708 31.156 31.823 0.069 0.000 0.752 213 V HN 0.507 nan 8.190 nan 0.000 0.472 214 N N -0.097 118.417 118.700 -0.310 0.000 2.405 214 N HA 0.222 4.961 4.740 -0.001 0.000 0.175 214 N C 0.185 175.412 175.510 -0.471 0.000 1.051 214 N CA 0.070 52.806 53.050 -0.523 0.000 0.899 214 N CB 0.380 38.224 38.487 -1.070 0.000 1.000 214 N HN 0.258 nan 8.380 nan 0.000 0.451 215 I N 1.091 121.434 120.570 -0.379 0.000 7.174 215 I HA -0.182 3.988 4.170 -0.001 0.000 0.126 215 I C -2.508 173.487 176.117 -0.202 0.000 1.730 215 I CA -0.523 60.634 61.300 -0.238 0.000 2.263 215 I CB -1.376 36.531 38.000 -0.156 0.000 3.407 215 I HN -0.052 nan 8.210 nan 0.000 0.233 216 P HA 0.031 nan 4.420 nan 0.000 0.265 216 P C 0.658 177.980 177.300 0.037 0.000 1.187 216 P CA 0.446 63.503 63.100 -0.070 0.000 0.766 216 P CB 0.590 32.273 31.700 -0.028 0.000 0.820 217 M N 2.157 121.819 119.600 0.104 0.000 2.333 217 M HA 0.143 4.623 4.480 -0.001 0.000 0.257 217 M C 0.495 176.852 176.300 0.094 0.000 1.078 217 M CA 0.249 55.602 55.300 0.089 0.000 1.005 217 M CB 0.199 32.860 32.600 0.102 0.000 1.444 217 M HN 0.271 nan 8.290 nan 0.000 0.496 218 I N -2.211 118.433 120.570 0.122 0.000 2.910 218 I HA 0.511 4.681 4.170 -0.001 0.000 0.310 218 I C -2.318 173.878 176.117 0.132 0.000 1.043 218 I CA -2.229 59.141 61.300 0.117 0.000 1.053 218 I CB 0.351 38.423 38.000 0.121 0.000 1.242 218 I HN -0.097 nan 8.210 nan 0.000 0.452 219 P HA 0.079 nan 4.420 nan 0.000 0.245 219 P C 0.067 177.453 177.300 0.143 0.000 1.199 219 P CA 0.693 63.862 63.100 0.115 0.000 0.807 219 P CB 0.389 32.136 31.700 0.079 0.000 1.002 220 D N -0.546 119.942 120.400 0.147 0.000 2.593 220 D HA 0.117 4.756 4.640 -0.001 0.000 0.241 220 D C 1.541 177.946 176.300 0.176 0.000 1.257 220 D CA -0.404 53.684 54.000 0.146 0.000 0.828 220 D CB -0.681 40.181 40.800 0.102 0.000 1.049 220 D HN -0.017 nan 8.370 nan 0.000 0.490 221 G N 0.520 109.479 108.800 0.265 0.000 2.440 221 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.218 221 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.218 221 G C 1.154 176.125 174.900 0.119 0.000 1.154 221 G CA 0.519 45.810 45.100 0.318 0.000 0.767 221 G HN 0.412 nan 8.290 nan 0.000 0.552 222 W N 2.236 123.377 121.300 -0.265 0.000 2.335 222 W HA -0.127 4.533 4.660 -0.001 0.000 0.311 222 W C 2.268 178.682 176.519 -0.175 0.000 1.213 222 W CA 1.890 58.961 57.345 -0.457 0.000 1.274 222 W CB 0.054 29.240 29.460 -0.457 0.000 1.148 222 W HN 0.412 nan 8.180 nan 0.000 0.498 223 E N 0.616 120.870 120.200 0.089 0.000 2.150 223 E HA -0.183 4.166 4.350 -0.001 0.000 0.193 223 E C 1.984 178.567 176.600 -0.029 0.000 0.985 223 E CA 1.017 57.427 56.400 0.016 0.000 0.814 223 E CB -0.877 28.876 29.700 0.088 0.000 0.752 223 E HN 0.428 nan 8.360 nan 0.000 0.466 224 R N 0.605 121.111 120.500 0.009 0.000 2.075 224 R HA 0.049 4.388 4.340 -0.001 0.000 0.232 224 R C 2.687 179.005 176.300 0.029 0.000 1.126 224 R CA 1.240 57.362 56.100 0.037 0.000 0.963 224 R CB -0.407 29.932 30.300 0.066 0.000 0.858 224 R HN 0.170 nan 8.270 nan 0.000 0.435 225 I N 1.083 121.618 120.570 -0.058 0.000 2.163 225 I HA -0.306 3.864 4.170 -0.001 0.000 0.243 225 I C 2.303 178.348 176.117 -0.121 0.000 1.085 225 I CA 1.382 62.625 61.300 -0.095 0.000 1.347 225 I CB -0.338 37.520 38.000 -0.236 0.000 1.044 225 I HN 0.176 nan 8.210 nan 0.000 0.408 226 L N 0.115 121.177 121.223 -0.269 0.000 2.042 226 L HA -0.226 4.114 4.340 -0.001 0.000 0.210 226 L C 2.826 179.647 176.870 -0.082 0.000 1.076 226 L CA 1.484 56.188 54.840 -0.226 0.000 0.749 226 L CB -0.641 41.265 42.059 -0.255 0.000 0.893 226 L HN 0.235 nan 8.230 nan 0.000 0.432 227 R N -0.848 119.630 120.500 -0.036 0.000 2.066 227 R HA -0.176 4.164 4.340 -0.001 0.000 0.232 227 R C 2.306 178.603 176.300 -0.004 0.000 1.131 227 R CA 1.533 57.625 56.100 -0.013 0.000 0.955 227 R CB -0.519 29.785 30.300 0.006 0.000 0.851 227 R HN 0.166 nan 8.270 nan 0.000 0.432 228 F N 1.803 121.715 119.950 -0.063 0.000 2.065 228 F HA -0.259 4.268 4.527 -0.001 0.000 0.298 228 F C 2.134 177.909 175.800 -0.042 0.000 1.112 228 F CA 1.608 59.581 58.000 -0.044 0.000 1.212 228 F CB -0.318 38.660 39.000 -0.037 0.000 0.975 228 F HN -0.068 nan 8.300 nan 0.000 0.476 229 L N -0.202 121.100 121.223 0.130 0.000 2.013 229 L HA -0.279 4.061 4.340 -0.001 0.000 0.212 229 L C 2.331 179.177 176.870 -0.040 0.000 1.073 229 L CA 1.959 56.830 54.840 0.052 0.000 0.753 229 L CB -0.830 41.238 42.059 0.016 0.000 0.890 229 L HN 0.198 nan 8.230 nan 0.000 0.432 230 E N -0.030 120.135 120.200 -0.058 0.000 2.153 230 E HA -0.198 4.152 4.350 -0.001 0.000 0.194 230 E C 2.249 178.785 176.600 -0.106 0.000 0.988 230 E CA 0.916 57.276 56.400 -0.068 0.000 0.811 230 E CB -0.102 29.564 29.700 -0.056 0.000 0.746 230 E HN 0.448 nan 8.360 nan 0.000 0.466 231 L N 0.035 121.152 121.223 -0.177 0.000 2.376 231 L HA -0.062 4.277 4.340 -0.001 0.000 0.219 231 L C 2.177 178.904 176.870 -0.237 0.000 1.133 231 L CA 0.573 55.274 54.840 -0.231 0.000 0.816 231 L CB -0.059 41.790 42.059 -0.350 0.000 0.933 231 L HN 0.207 nan 8.230 nan 0.000 0.449 232 M N -1.281 118.190 119.600 -0.216 0.000 2.447 232 M HA -0.029 4.451 4.480 -0.001 0.000 0.264 232 M C 1.060 177.313 176.300 -0.078 0.000 1.095 232 M CA 0.407 55.623 55.300 -0.141 0.000 1.125 232 M CB 0.083 32.644 32.600 -0.066 0.000 1.389 232 M HN 0.049 nan 8.290 nan 0.000 0.459 233 R N 1.960 122.420 120.500 -0.066 0.000 2.538 233 R HA -0.097 4.242 4.340 -0.001 0.000 0.282 233 R C -0.372 175.899 176.300 -0.050 0.000 1.009 233 R CA 0.711 56.785 56.100 -0.043 0.000 1.063 233 R CB 0.099 30.379 30.300 -0.034 0.000 0.945 233 R HN 0.323 nan 8.270 nan 0.000 0.414 234 D N 1.337 121.711 120.400 -0.043 0.000 3.059 234 D HA -0.248 4.392 4.640 -0.001 0.000 0.220 234 D C -0.121 176.149 176.300 -0.051 0.000 1.169 234 D CA 0.761 54.733 54.000 -0.046 0.000 0.902 234 D CB -1.122 39.653 40.800 -0.041 0.000 1.116 234 D HN 0.325 nan 8.370 nan 0.000 0.417 235 L N 1.349 122.538 121.223 -0.056 0.000 2.499 235 L HA 0.187 4.526 4.340 -0.001 0.000 0.273 235 L C -1.420 175.421 176.870 -0.048 0.000 1.195 235 L CA -0.608 54.197 54.840 -0.058 0.000 0.882 235 L CB 0.453 42.473 42.059 -0.065 0.000 1.133 235 L HN -0.266 nan 8.230 nan 0.000 0.483 236 P HA 0.077 nan 4.420 nan 0.000 0.286 236 P C -0.547 176.735 177.300 -0.031 0.000 1.577 236 P CA 0.307 63.387 63.100 -0.034 0.000 0.805 236 P CB -0.130 31.553 31.700 -0.027 0.000 1.706 237 T N -1.289 113.244 114.554 -0.035 0.000 2.762 237 T HA 0.377 4.726 4.350 -0.001 0.000 0.301 237 T C -0.952 173.726 174.700 -0.037 0.000 1.299 237 T CA -0.950 61.130 62.100 -0.033 0.000 1.005 237 T CB 1.143 69.995 68.868 -0.026 0.000 1.377 237 T HN -0.194 nan 8.240 nan 0.000 0.504 238 R N 1.947 122.427 120.500 -0.033 0.000 2.401 238 R HA 0.446 4.785 4.340 -0.001 0.000 0.299 238 R C 0.038 176.327 176.300 -0.019 0.000 1.064 238 R CA -0.130 55.968 56.100 -0.003 0.000 1.000 238 R CB 0.403 30.728 30.300 0.041 0.000 0.973 238 R HN 0.681 nan 8.270 nan 0.000 0.438 239 T N -1.011 113.536 114.554 -0.012 0.000 2.856 239 T HA 0.645 4.995 4.350 -0.001 0.000 0.283 239 T C -0.249 174.482 174.700 0.051 0.000 1.008 239 T CA -0.832 61.265 62.100 -0.004 0.000 0.997 239 T CB 1.725 70.588 68.868 -0.007 0.000 0.992 239 T HN 0.193 nan 8.240 nan 0.000 0.454 240 V N 2.041 121.957 119.914 0.004 0.000 2.808 240 V HA 0.556 4.675 4.120 -0.001 0.000 0.308 240 V C -0.656 175.508 176.094 0.116 0.000 1.099 240 V CA -0.949 61.372 62.300 0.034 0.000 0.920 240 V CB 2.227 33.859 31.823 -0.319 0.000 1.014 240 V HN 0.891 nan 8.190 nan 0.000 0.425 241 V N 4.525 124.527 119.914 0.147 0.000 2.334 241 V HA 0.499 4.619 4.120 -0.001 0.000 0.281 241 V C 0.132 176.326 176.094 0.167 0.000 1.016 241 V CA -0.522 61.866 62.300 0.147 0.000 0.832 241 V CB 1.493 33.373 31.823 0.095 0.000 0.999 241 V HN 0.852 nan 8.190 nan 0.000 0.439 242 R N 5.884 126.507 120.500 0.204 0.000 2.255 242 R HA 0.616 4.956 4.340 -0.001 0.000 0.326 242 R C -1.347 175.007 176.300 0.090 0.000 0.986 242 R CA -0.606 55.608 56.100 0.190 0.000 0.847 242 R CB 0.854 31.315 30.300 0.268 0.000 1.111 242 R HN 0.669 nan 8.270 nan 0.000 0.452 243 L N 4.206 125.438 121.223 0.016 0.000 2.272 243 L HA 0.361 4.701 4.340 -0.001 0.000 0.289 243 L C -0.186 176.606 176.870 -0.130 0.000 1.032 243 L CA -0.655 54.127 54.840 -0.096 0.000 0.810 243 L CB 1.937 43.846 42.059 -0.250 0.000 1.205 243 L HN 0.606 nan 8.230 nan 0.000 0.422 244 T N 4.984 119.435 114.554 -0.171 0.000 2.781 244 T HA 0.467 4.817 4.350 -0.001 0.000 0.305 244 T C 0.067 174.596 174.700 -0.286 0.000 1.001 244 T CA -0.355 61.597 62.100 -0.247 0.000 0.950 244 T CB 0.272 68.882 68.868 -0.429 0.000 0.955 244 T HN 0.289 nan 8.240 nan 0.000 0.471 245 L N 3.917 124.996 121.223 -0.240 0.000 2.265 245 L HA 0.531 4.871 4.340 -0.001 0.000 0.288 245 L C -0.221 176.572 176.870 -0.128 0.000 1.058 245 L CA -0.864 53.817 54.840 -0.265 0.000 0.809 245 L CB 0.936 42.755 42.059 -0.401 0.000 1.179 245 L HN 0.286 nan 8.230 nan 0.000 0.429 246 V N 3.740 123.586 119.914 -0.113 0.000 2.384 246 V HA 0.231 4.351 4.120 -0.001 0.000 0.287 246 V C 0.310 176.394 176.094 -0.017 0.000 1.020 246 V CA -0.918 61.362 62.300 -0.033 0.000 0.850 246 V CB 1.547 33.312 31.823 -0.096 0.000 0.987 246 V HN 0.631 nan 8.190 nan 0.000 0.436 247 K N 2.960 123.375 120.400 0.026 0.000 2.451 247 K HA 0.336 4.656 4.320 -0.001 0.000 0.280 247 K C 1.272 177.896 176.600 0.039 0.000 1.020 247 K CA 1.173 57.477 56.287 0.028 0.000 1.008 247 K CB 0.330 32.858 32.500 0.046 0.000 0.917 247 K HN 1.120 nan 8.250 nan 0.000 0.478 248 G N 2.958 111.788 108.800 0.051 0.000 2.184 248 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.264 248 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.264 248 G C 0.517 175.457 174.900 0.067 0.000 0.975 248 G CA 0.547 45.681 45.100 0.057 0.000 0.642 248 G HN 0.716 nan 8.290 nan 0.000 0.536 249 E N -0.521 119.724 120.200 0.075 0.000 2.520 249 E HA 0.070 4.419 4.350 -0.001 0.000 0.201 249 E C 1.602 178.298 176.600 0.160 0.000 0.894 249 E CA 1.160 57.613 56.400 0.088 0.000 1.161 249 E CB -0.100 29.621 29.700 0.036 0.000 1.137 249 E HN 0.655 nan 8.360 nan 0.000 0.510 250 N N -0.272 118.480 118.700 0.086 0.000 2.232 250 N HA 0.092 4.831 4.740 -0.001 0.000 0.240 250 N C -0.029 175.404 175.510 -0.129 0.000 1.307 250 N CA 0.008 53.058 53.050 0.000 0.000 0.859 250 N CB -0.123 38.394 38.487 0.050 0.000 1.260 250 N HN -0.055 nan 8.380 nan 0.000 0.501 251 M N 1.758 121.319 119.600 -0.066 0.000 3.396 251 M HA 0.215 4.695 4.480 -0.001 0.000 0.255 251 M C -0.952 175.464 176.300 0.194 0.000 1.398 251 M CA -0.089 55.103 55.300 -0.179 0.000 1.554 251 M CB -0.682 31.797 32.600 -0.202 0.000 1.070 251 M HN 0.349 nan 8.290 nan 0.000 0.587 252 H N -3.393 115.874 119.070 0.328 0.000 2.948 252 H HA 0.458 5.014 4.556 -0.001 0.000 0.315 252 H C -0.065 175.452 175.328 0.314 0.000 1.360 252 H CA -1.177 55.048 56.048 0.295 0.000 1.125 252 H CB 0.472 30.319 29.762 0.142 0.000 1.844 252 H HN 0.204 nan 8.280 nan 0.000 0.529 253 S N 0.912 116.821 115.700 0.348 0.000 3.559 253 S HA -0.136 4.334 4.470 -0.001 0.000 0.369 253 S C -1.406 173.276 174.600 0.137 0.000 0.987 253 S CA 0.627 58.930 58.200 0.171 0.000 1.187 253 S CB -1.297 61.989 63.200 0.142 0.000 0.914 253 S HN 0.870 nan 8.310 nan 0.000 0.480 254 P HA -0.220 nan 4.420 nan 0.000 0.217 254 P C 1.683 178.953 177.300 -0.050 0.000 1.148 254 P CA 1.785 64.924 63.100 0.065 0.000 0.828 254 P CB 0.049 31.560 31.700 -0.316 0.000 0.783 255 E N 1.672 121.715 120.200 -0.263 0.000 2.150 255 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 255 E C 1.686 178.175 176.600 -0.185 0.000 0.985 255 E CA 1.263 57.355 56.400 -0.514 0.000 0.814 255 E CB -0.701 28.533 29.700 -0.778 0.000 0.752 255 E HN 0.273 nan 8.360 nan 0.000 0.466 256 K N -0.413 119.929 120.400 -0.096 0.000 2.103 256 K HA -0.069 4.251 4.320 -0.001 0.000 0.204 256 K C 2.163 178.750 176.600 -0.022 0.000 1.052 256 K CA 1.193 57.443 56.287 -0.062 0.000 0.945 256 K CB -0.268 32.182 32.500 -0.082 0.000 0.722 256 K HN 0.093 nan 8.250 nan 0.000 0.443 257 Y N 1.046 121.358 120.300 0.020 0.000 2.181 257 Y HA -0.214 4.335 4.550 -0.001 0.000 0.288 257 Y C 2.466 178.356 175.900 -0.016 0.000 1.146 257 Y CA 1.233 59.353 58.100 0.033 0.000 1.164 257 Y CB -0.648 37.866 38.460 0.089 0.000 0.982 257 Y HN 0.076 nan 8.280 nan 0.000 0.515 258 A N 0.292 123.179 122.820 0.112 0.000 1.940 258 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 258 A C 2.225 179.815 177.584 0.010 0.000 1.176 258 A CA 1.983 54.034 52.037 0.025 0.000 0.631 258 A CB -0.526 18.494 19.000 0.034 0.000 0.814 258 A HN 0.431 nan 8.150 nan 0.000 0.446 259 K N -0.443 119.967 120.400 0.016 0.000 2.097 259 K HA -0.041 4.278 4.320 -0.001 0.000 0.206 259 K C 1.887 178.490 176.600 0.005 0.000 1.049 259 K CA 1.317 57.611 56.287 0.012 0.000 0.933 259 K CB -0.404 32.103 32.500 0.013 0.000 0.717 259 K HN 0.501 nan 8.250 nan 0.000 0.442 260 L N 0.849 122.079 121.223 0.013 0.000 2.027 260 L HA -0.170 4.170 4.340 -0.001 0.000 0.206 260 L C 2.447 179.318 176.870 0.002 0.000 1.074 260 L CA 1.113 55.947 54.840 -0.011 0.000 0.745 260 L CB -0.490 41.570 42.059 0.001 0.000 0.898 260 L HN 0.139 nan 8.230 nan 0.000 0.433 261 I N -0.080 120.497 120.570 0.012 0.000 2.163 261 I HA -0.339 3.830 4.170 -0.001 0.000 0.243 261 I C 2.460 178.556 176.117 -0.034 0.000 1.085 261 I CA 1.487 62.771 61.300 -0.027 0.000 1.347 261 I CB -0.270 37.669 38.000 -0.101 0.000 1.044 261 I HN 0.236 nan 8.210 nan 0.000 0.408 262 L N 0.419 121.625 121.223 -0.029 0.000 2.191 262 L HA -0.207 4.132 4.340 -0.001 0.000 0.212 262 L C 2.405 179.287 176.870 0.020 0.000 1.103 262 L CA 1.300 56.145 54.840 0.008 0.000 0.769 262 L CB -0.493 41.578 42.059 0.021 0.000 0.908 262 L HN 0.236 nan 8.230 nan 0.000 0.438 263 K N -0.099 120.303 120.400 0.004 0.000 2.211 263 K HA -0.077 4.242 4.320 -0.001 0.000 0.203 263 K C 1.949 178.550 176.600 0.001 0.000 1.050 263 K CA 1.230 57.516 56.287 -0.003 0.000 0.945 263 K CB -0.078 32.409 32.500 -0.021 0.000 0.732 263 K HN 0.289 nan 8.250 nan 0.000 0.451 264 A N 0.512 123.340 122.820 0.012 0.000 2.197 264 A HA 0.092 4.411 4.320 -0.001 0.000 0.210 264 A C 0.258 177.863 177.584 0.035 0.000 1.180 264 A CA -0.205 51.842 52.037 0.017 0.000 0.846 264 A CB 0.128 19.149 19.000 0.035 0.000 0.884 264 A HN 0.189 nan 8.150 nan 0.000 0.487 265 R N -0.695 119.847 120.500 0.070 0.000 3.158 265 R HA -0.122 4.218 4.340 -0.001 0.000 0.244 265 R C -2.393 173.984 176.300 0.127 0.000 0.900 265 R CA 0.640 56.829 56.100 0.148 0.000 0.618 265 R CB -1.778 28.578 30.300 0.093 0.000 1.061 265 R HN 0.488 nan 8.270 nan 0.000 0.471 266 P HA -0.062 nan 4.420 nan 0.000 0.272 266 P C 0.785 178.104 177.300 0.032 0.000 1.230 266 P CA -0.114 63.027 63.100 0.068 0.000 0.788 266 P CB 0.526 32.277 31.700 0.085 0.000 0.949 267 M N -0.008 119.481 119.600 -0.186 0.000 2.229 267 M HA -0.029 4.451 4.480 -0.001 0.000 0.264 267 M C 0.049 175.940 176.300 -0.681 0.000 1.063 267 M CA 1.962 56.919 55.300 -0.571 0.000 1.114 267 M CB -0.259 31.771 32.600 -0.951 0.000 1.387 267 M HN 0.281 nan 8.290 nan 0.000 0.420 268 F N -2.008 117.985 119.950 0.072 0.000 2.613 268 F HA 0.573 5.100 4.527 -0.001 0.000 0.310 268 F C -0.682 175.161 175.800 0.072 0.000 1.085 268 F CA -1.400 56.645 58.000 0.075 0.000 0.945 268 F CB 1.256 40.304 39.000 0.080 0.000 1.298 268 F HN -0.518 nan 8.300 nan 0.000 0.455 269 V N 1.138 121.211 119.914 0.265 0.000 2.577 269 V HA 0.409 4.529 4.120 -0.001 0.000 0.303 269 V C -0.886 175.292 176.094 0.141 0.000 1.042 269 V CA -0.909 61.477 62.300 0.143 0.000 0.872 269 V CB 1.937 33.770 31.823 0.016 0.000 0.998 269 V HN 0.734 nan 8.190 nan 0.000 0.423 270 E N 2.858 123.160 120.200 0.171 0.000 2.151 270 E HA 0.714 5.064 4.350 -0.001 0.000 0.275 270 E C -0.444 176.219 176.600 0.105 0.000 0.936 270 E CA -0.639 55.871 56.400 0.183 0.000 0.777 270 E CB 2.185 32.070 29.700 0.308 0.000 1.108 270 E HN 0.803 nan 8.360 nan 0.000 0.401 271 A N 4.161 127.030 122.820 0.082 0.000 2.273 271 A HA 0.318 4.638 4.320 -0.001 0.000 0.320 271 A C -0.391 177.204 177.584 0.018 0.000 1.358 271 A CA -0.468 51.596 52.037 0.045 0.000 0.910 271 A CB 0.264 19.325 19.000 0.101 0.000 1.159 271 A HN 0.493 nan 8.150 nan 0.000 0.526 272 K N 2.481 122.862 120.400 -0.032 0.000 2.292 272 K HA 0.673 4.993 4.320 -0.001 0.000 0.257 272 K C -0.176 176.374 176.600 -0.083 0.000 0.940 272 K CA -0.569 55.681 56.287 -0.061 0.000 0.811 272 K CB 1.634 34.093 32.500 -0.067 0.000 1.120 272 K HN 0.731 nan 8.250 nan 0.000 0.428 273 A N 3.403 126.185 122.820 -0.064 0.000 2.401 273 A HA 0.107 4.427 4.320 -0.001 0.000 0.259 273 A C -0.817 176.746 177.584 -0.034 0.000 1.103 273 A CA -0.257 51.752 52.037 -0.046 0.000 0.789 273 A CB -0.112 18.873 19.000 -0.025 0.000 1.035 273 A HN 0.754 nan 8.150 nan 0.000 0.491 274 Y N 3.134 123.373 120.300 -0.102 0.000 2.442 274 Y HA 0.497 5.047 4.550 -0.001 0.000 0.330 274 Y C -0.049 175.852 175.900 0.002 0.000 1.129 274 Y CA 0.151 58.209 58.100 -0.069 0.000 1.365 274 Y CB 0.271 38.688 38.460 -0.071 0.000 1.233 274 Y HN 0.669 nan 8.280 nan 0.000 0.529 283 R N 0.710 121.156 120.500 -0.090 0.000 4.074 283 R HA -0.221 4.118 4.340 -0.001 0.000 0.379 283 R C -0.841 175.430 176.300 -0.048 0.000 0.711 283 R CA 1.816 57.873 56.100 -0.072 0.000 1.712 283 R CB -1.189 29.053 30.300 -0.096 0.000 2.173 283 R HN 0.453 nan 8.270 nan 0.000 0.449 284 L N 2.564 123.757 121.223 -0.051 0.000 2.260 284 L HA 0.239 4.579 4.340 -0.001 0.000 0.289 284 L C 1.069 177.992 176.870 0.087 0.000 1.057 284 L CA 0.133 54.969 54.840 -0.006 0.000 0.811 284 L CB 1.359 43.377 42.059 -0.069 0.000 1.184 284 L HN 0.277 nan 8.230 nan 0.000 0.429 285 T N 1.937 116.543 114.554 0.088 0.000 2.732 285 T HA 0.188 4.537 4.350 -0.001 0.000 0.287 285 T C 1.326 176.127 174.700 0.168 0.000 0.993 285 T CA -0.628 61.537 62.100 0.108 0.000 0.966 285 T CB 0.738 69.650 68.868 0.073 0.000 1.047 285 T HN 0.373 nan 8.240 nan 0.000 0.527 286 I N 1.421 122.072 120.570 0.135 0.000 3.251 286 I HA 0.066 4.235 4.170 -0.001 0.000 0.277 286 I C 1.576 177.763 176.117 0.116 0.000 1.268 286 I CA 0.501 61.880 61.300 0.132 0.000 1.449 286 I CB -1.525 36.528 38.000 0.087 0.000 1.083 286 I HN 0.619 nan 8.210 nan 0.000 0.464 287 N N 1.264 120.026 118.700 0.104 0.000 2.270 287 N HA 0.017 4.757 4.740 -0.001 0.000 0.198 287 N C 0.943 176.513 175.510 0.100 0.000 1.117 287 N CA 0.169 53.270 53.050 0.085 0.000 0.845 287 N CB -0.007 38.517 38.487 0.062 0.000 0.980 287 N HN 0.475 nan 8.380 nan 0.000 0.486 288 N N 0.486 119.274 118.700 0.147 0.000 2.463 288 N HA 0.083 4.823 4.740 -0.001 0.000 0.181 288 N C 0.455 176.102 175.510 0.228 0.000 1.078 288 N CA 0.008 53.149 53.050 0.152 0.000 0.902 288 N CB 0.337 38.902 38.487 0.131 0.000 0.970 288 N HN 0.163 nan 8.380 nan 0.000 0.451 289 M N 2.942 122.681 119.600 0.232 0.000 2.156 289 M HA 0.225 4.704 4.480 -0.001 0.000 0.345 289 M C -2.409 173.942 176.300 0.086 0.000 1.398 289 M CA -1.749 53.653 55.300 0.169 0.000 1.148 289 M CB 0.635 33.268 32.600 0.055 0.000 1.663 289 M HN -0.125 nan 8.290 nan 0.000 0.464 290 P HA 0.135 nan 4.420 nan 0.000 0.272 290 P C -0.924 176.392 177.300 0.028 0.000 1.240 290 P CA -0.295 62.825 63.100 0.032 0.000 0.791 290 P CB 0.687 32.387 31.700 -0.000 0.000 0.978 291 S N -0.434 115.283 115.700 0.029 0.000 2.632 291 S HA 0.087 4.556 4.470 -0.001 0.000 0.271 291 S C 1.297 175.923 174.600 0.043 0.000 1.260 291 S CA -0.031 58.195 58.200 0.043 0.000 1.010 291 S CB 0.390 63.615 63.200 0.043 0.000 0.965 291 S HN 0.574 nan 8.310 nan 0.000 0.534 292 H N 0.857 119.927 119.070 0.000 0.000 2.387 292 H HA -0.100 4.456 4.556 -0.001 0.000 0.299 292 H C 2.049 177.389 175.328 0.020 0.000 1.099 292 H CA 2.459 58.508 56.048 0.002 0.000 1.315 292 H CB -0.173 29.582 29.762 -0.011 0.000 1.380 292 H HN 0.697 nan 8.280 nan 0.000 0.513 293 Q N 0.433 120.217 119.800 -0.028 0.000 2.170 293 Q HA -0.119 4.221 4.340 -0.001 0.000 0.203 293 Q C 1.513 177.480 176.000 -0.055 0.000 0.976 293 Q CA 1.839 57.613 55.803 -0.047 0.000 0.858 293 Q CB -0.237 28.515 28.738 0.023 0.000 0.907 293 Q HN 0.577 nan 8.270 nan 0.000 0.433 294 D N -0.605 119.779 120.400 -0.028 0.000 2.117 294 D HA -0.135 4.504 4.640 -0.001 0.000 0.197 294 D C 1.700 178.004 176.300 0.007 0.000 0.987 294 D CA 0.978 54.981 54.000 0.005 0.000 0.829 294 D CB -0.057 40.749 40.800 0.011 0.000 0.961 294 D HN 0.286 nan 8.370 nan 0.000 0.460 295 I N 1.012 121.540 120.570 -0.071 0.000 2.315 295 I HA -0.175 3.995 4.170 -0.001 0.000 0.248 295 I C 2.391 178.475 176.117 -0.056 0.000 1.117 295 I CA 0.971 62.235 61.300 -0.059 0.000 1.404 295 I CB -0.159 37.767 38.000 -0.122 0.000 1.071 295 I HN -0.113 nan 8.210 nan 0.000 0.419 296 R N 0.229 120.619 120.500 -0.183 0.000 2.081 296 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 296 R C 2.165 178.454 176.300 -0.019 0.000 1.131 296 R CA 1.459 57.490 56.100 -0.115 0.000 0.960 296 R CB -0.465 29.752 30.300 -0.139 0.000 0.856 296 R HN 0.453 nan 8.270 nan 0.000 0.436 297 E N 0.101 120.306 120.200 0.007 0.000 2.051 297 E HA -0.205 4.145 4.350 -0.001 0.000 0.192 297 E C 1.732 178.368 176.600 0.061 0.000 0.991 297 E CA 1.175 57.597 56.400 0.038 0.000 0.799 297 E CB -0.193 29.541 29.700 0.057 0.000 0.748 297 E HN 0.199 nan 8.360 nan 0.000 0.449 298 F N 1.500 121.434 119.950 -0.026 0.000 2.126 298 F HA -0.215 4.312 4.527 -0.001 0.000 0.299 298 F C 2.229 178.017 175.800 -0.021 0.000 1.096 298 F CA 1.433 59.423 58.000 -0.016 0.000 1.255 298 F CB -0.352 38.626 39.000 -0.037 0.000 0.997 298 F HN -0.047 nan 8.300 nan 0.000 0.479 299 A N 0.071 122.923 122.820 0.053 0.000 1.908 299 A HA -0.234 4.085 4.320 -0.001 0.000 0.218 299 A C 2.128 179.665 177.584 -0.079 0.000 1.181 299 A CA 2.025 54.049 52.037 -0.021 0.000 0.627 299 A CB -0.882 18.128 19.000 0.017 0.000 0.818 299 A HN 0.572 nan 8.150 nan 0.000 0.445 300 E N -0.279 119.888 120.200 -0.056 0.000 2.047 300 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 300 E C 2.338 178.889 176.600 -0.082 0.000 0.987 300 E CA 0.915 57.286 56.400 -0.049 0.000 0.799 300 E CB -0.338 29.347 29.700 -0.024 0.000 0.752 300 E HN 0.610 nan 8.360 nan 0.000 0.449 301 A N 1.566 124.313 122.820 -0.122 0.000 1.978 301 A HA -0.162 4.158 4.320 -0.001 0.000 0.220 301 A C 2.159 179.668 177.584 -0.125 0.000 1.170 301 A CA 0.950 52.912 52.037 -0.125 0.000 0.636 301 A CB -0.512 18.387 19.000 -0.168 0.000 0.810 301 A HN 0.200 nan 8.150 nan 0.000 0.448 302 L N -0.888 120.176 121.223 -0.265 0.000 2.023 302 L HA -0.079 4.261 4.340 -0.001 0.000 0.205 302 L C 2.496 179.325 176.870 -0.068 0.000 1.073 302 L CA 1.453 56.170 54.840 -0.205 0.000 0.745 302 L CB -0.339 41.526 42.059 -0.322 0.000 0.900 302 L HN 0.282 nan 8.230 nan 0.000 0.435 303 V N 0.279 120.148 119.914 -0.075 0.000 2.546 303 V HA -0.311 3.809 4.120 -0.001 0.000 0.254 303 V C 2.365 178.441 176.094 -0.030 0.000 1.076 303 V CA 1.662 63.943 62.300 -0.032 0.000 1.087 303 V CB -0.310 31.510 31.823 -0.005 0.000 0.674 303 V HN 0.408 nan 8.190 nan 0.000 0.470 304 K N -0.400 119.954 120.400 -0.077 0.000 2.281 304 K HA -0.094 4.226 4.320 -0.001 0.000 0.203 304 K C 1.684 178.101 176.600 -0.306 0.000 1.046 304 K CA 1.227 57.404 56.287 -0.183 0.000 0.938 304 K CB -0.405 31.947 32.500 -0.248 0.000 0.737 304 K HN 0.646 nan 8.250 nan 0.000 0.458 305 H N -0.986 118.063 119.070 -0.036 0.000 2.542 305 H HA 0.237 4.792 4.556 -0.001 0.000 0.283 305 H C -0.395 174.920 175.328 -0.021 0.000 1.059 305 H CA -0.000 56.033 56.048 -0.024 0.000 1.162 305 H CB 0.345 30.088 29.762 -0.032 0.000 1.539 305 H HN -0.026 nan 8.280 nan 0.000 0.543 306 L N 2.574 123.829 121.223 0.053 0.000 2.445 306 L HA 0.328 4.668 4.340 -0.001 0.000 0.252 306 L C -2.505 174.467 176.870 0.169 0.000 1.105 306 L CA -1.814 53.057 54.840 0.052 0.000 0.943 306 L CB 1.520 43.507 42.059 -0.120 0.000 1.277 306 L HN -0.178 nan 8.230 nan 0.000 0.465 307 P HA 0.106 nan 4.420 nan 0.000 0.266 307 P C 0.926 178.338 177.300 0.187 0.000 1.195 307 P CA 0.585 63.760 63.100 0.125 0.000 0.768 307 P CB 0.901 32.650 31.700 0.081 0.000 0.838 308 G N 0.396 109.261 108.800 0.108 0.000 2.143 308 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.249 308 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.249 308 G C -0.400 174.433 174.900 -0.112 0.000 0.981 308 G CA -0.242 44.860 45.100 0.004 0.000 0.665 308 G HN 0.443 nan 8.290 nan 0.000 0.528 309 Y N 0.537 120.864 120.300 0.044 0.000 2.602 309 Y HA 0.799 5.348 4.550 -0.001 0.000 0.342 309 Y C 0.513 176.466 175.900 0.088 0.000 1.029 309 Y CA -0.461 57.657 58.100 0.030 0.000 1.080 309 Y CB 1.808 40.250 38.460 -0.029 0.000 1.284 309 Y HN 0.447 nan 8.280 nan 0.000 0.485 310 H N -0.470 118.683 119.070 0.137 0.000 3.017 310 H HA 0.482 5.037 4.556 -0.001 0.000 0.346 310 H C -1.530 173.835 175.328 0.060 0.000 1.286 310 H CA -1.112 54.979 56.048 0.070 0.000 1.120 310 H CB 1.030 30.805 29.762 0.023 0.000 1.860 310 H HN 0.628 nan 8.280 nan 0.000 0.542 311 I N 2.018 122.611 120.570 0.038 0.000 2.421 311 I HA -0.067 4.103 4.170 -0.001 0.000 0.291 311 I C 1.189 177.320 176.117 0.022 0.000 1.089 311 I CA 0.416 61.709 61.300 -0.013 0.000 1.354 311 I CB 0.771 38.788 38.000 0.029 0.000 1.413 311 I HN 0.680 nan 8.210 nan 0.000 0.513 312 E N 4.282 124.419 120.200 -0.106 0.000 2.364 312 E HA 0.053 4.403 4.350 -0.001 0.000 0.196 312 E C -0.118 176.449 176.600 -0.056 0.000 0.990 312 E CA 0.653 57.023 56.400 -0.050 0.000 0.886 312 E CB 0.520 30.124 29.700 -0.160 0.000 0.866 312 E HN 0.663 nan 8.360 nan 0.000 0.493 313 D N -1.256 119.076 120.400 -0.115 0.000 2.804 313 D HA 0.150 4.790 4.640 -0.001 0.000 0.309 313 D C -1.538 174.781 176.300 0.032 0.000 1.311 313 D CA -0.147 53.824 54.000 -0.047 0.000 0.765 313 D CB 0.576 41.299 40.800 -0.128 0.000 1.293 313 D HN 0.142 nan 8.370 nan 0.000 0.434 314 E N -0.481 119.890 120.200 0.285 0.000 2.429 314 E HA 0.502 4.852 4.350 -0.001 0.000 0.280 314 E C -1.851 175.071 176.600 0.536 0.000 1.068 314 E CA -0.789 55.879 56.400 0.447 0.000 0.837 314 E CB 2.056 31.951 29.700 0.326 0.000 1.357 314 E HN 0.352 nan 8.360 nan 0.000 0.455 315 Y N 0.906 121.344 120.300 0.231 0.000 2.379 315 Y HA 0.175 4.725 4.550 -0.001 0.000 0.342 315 Y C 0.663 176.454 175.900 -0.181 0.000 1.126 315 Y CA -0.377 57.720 58.100 -0.006 0.000 1.310 315 Y CB 1.426 39.804 38.460 -0.136 0.000 1.115 315 Y HN 0.895 nan 8.280 nan 0.000 0.505 316 E N 3.872 123.690 120.200 -0.637 0.000 2.097 316 E HA -0.174 4.176 4.350 -0.001 0.000 0.196 316 E C -1.060 175.234 176.600 -0.510 0.000 1.000 316 E CA 1.747 57.544 56.400 -1.005 0.000 0.804 316 E CB -0.257 28.937 29.700 -0.843 0.000 0.740 316 E HN 0.557 nan 8.360 nan 0.000 0.454 317 P HA -0.088 nan 4.420 nan 0.000 0.218 317 P C 0.556 177.851 177.300 -0.009 0.000 1.146 317 P CA 1.337 64.314 63.100 -0.206 0.000 0.813 317 P CB 0.167 31.753 31.700 -0.190 0.000 0.778 318 S N -1.553 114.185 115.700 0.064 0.000 2.602 318 S HA 0.177 4.646 4.470 -0.001 0.000 0.240 318 S C 0.117 174.708 174.600 -0.015 0.000 0.992 318 S CA -0.476 57.744 58.200 0.035 0.000 0.971 318 S CB -0.380 62.812 63.200 -0.013 0.000 0.855 318 S HN 0.116 nan 8.310 nan 0.000 0.481 319 R N 0.812 121.353 120.500 0.067 0.000 3.184 319 R HA -0.151 4.189 4.340 -0.001 0.000 0.242 319 R C -0.584 175.824 176.300 0.180 0.000 0.907 319 R CA 0.261 56.553 56.100 0.319 0.000 0.618 319 R CB -2.064 28.333 30.300 0.161 0.000 1.016 319 R HN 0.309 nan 8.270 nan 0.000 0.469 320 V N -0.017 120.000 119.914 0.171 0.000 2.709 320 V HA 0.617 4.736 4.120 -0.001 0.000 0.308 320 V C -0.438 175.838 176.094 0.303 0.000 1.062 320 V CA -0.798 61.553 62.300 0.086 0.000 0.901 320 V CB 2.471 34.147 31.823 -0.244 0.000 1.003 320 V HN 0.074 nan 8.190 nan 0.000 0.425 321 V N 6.935 126.986 119.914 0.228 0.000 2.555 321 V HA 0.551 4.671 4.120 -0.001 0.000 0.302 321 V C -0.490 175.655 176.094 0.084 0.000 1.038 321 V CA -0.708 61.709 62.300 0.196 0.000 0.887 321 V CB 1.748 33.621 31.823 0.083 0.000 0.991 321 V HN 0.840 nan 8.190 nan 0.000 0.434 322 L N 6.051 127.185 121.223 -0.148 0.000 2.287 322 L HA 0.676 5.015 4.340 -0.001 0.000 0.287 322 L C -0.829 175.921 176.870 -0.200 0.000 1.022 322 L CA 0.219 54.841 54.840 -0.362 0.000 0.814 322 L CB 1.086 42.464 42.059 -1.135 0.000 1.217 322 L HN 0.461 nan 8.230 nan 0.000 0.420 323 I N 5.973 126.494 120.570 -0.081 0.000 2.412 323 I HA 0.561 4.731 4.170 -0.001 0.000 0.296 323 I C -0.084 176.040 176.117 0.013 0.000 0.987 323 I CA -0.191 61.076 61.300 -0.055 0.000 1.180 323 I CB 1.639 39.635 38.000 -0.006 0.000 1.340 323 I HN 0.732 nan 8.210 nan 0.000 0.455 324 M N 5.286 124.803 119.600 -0.138 0.000 2.501 324 M HA 0.508 4.988 4.480 -0.001 0.000 0.293 324 M C -0.680 175.465 176.300 -0.259 0.000 1.192 324 M CA -0.808 54.428 55.300 -0.108 0.000 0.886 324 M CB 1.969 34.508 32.600 -0.102 0.000 1.710 324 M HN 0.529 nan 8.290 nan 0.000 0.457 325 R N 2.324 122.607 120.500 -0.362 0.000 2.401 325 R HA 0.041 4.381 4.340 -0.001 0.000 0.299 325 R C 0.081 176.193 176.300 -0.314 0.000 1.064 325 R CA 0.003 55.660 56.100 -0.739 0.000 1.000 325 R CB 0.501 30.336 30.300 -0.776 0.000 0.973 325 R HN 0.751 nan 8.270 nan 0.000 0.438 326 D N 2.451 122.733 120.400 -0.198 0.000 2.191 326 D HA -0.233 4.406 4.640 -0.001 0.000 0.195 326 D C 0.958 177.216 176.300 -0.069 0.000 1.003 326 D CA 1.805 55.795 54.000 -0.016 0.000 0.867 326 D CB -0.018 40.752 40.800 -0.050 0.000 0.926 326 D HN 0.692 nan 8.370 nan 0.000 0.450 327 D N 0.054 120.374 120.400 -0.134 0.000 2.352 327 D HA -0.046 4.593 4.640 -0.001 0.000 0.232 327 D C 0.252 176.492 176.300 -0.101 0.000 1.055 327 D CA -0.067 53.869 54.000 -0.107 0.000 0.891 327 D CB -0.231 40.499 40.800 -0.116 0.000 0.897 327 D HN -0.008 nan 8.370 nan 0.000 0.529 328 V N 1.231 121.079 119.914 -0.111 0.000 2.432 328 V HA 0.102 4.222 4.120 -0.001 0.000 0.275 328 V C 0.145 176.229 176.094 -0.017 0.000 1.043 328 V CA -0.957 61.283 62.300 -0.101 0.000 0.925 328 V CB 1.409 33.106 31.823 -0.209 0.000 0.985 328 V HN 0.019 nan 8.190 nan 0.000 0.466 329 D N 7.810 128.214 120.400 0.007 0.000 2.339 329 D HA 0.157 4.797 4.640 -0.001 0.000 0.256 329 D C -1.134 175.220 176.300 0.090 0.000 1.214 329 D CA -1.968 52.059 54.000 0.046 0.000 0.877 329 D CB 1.764 42.592 40.800 0.048 0.000 1.111 329 D HN 0.268 nan 8.370 nan 0.000 0.478 330 P HA -0.148 nan 4.420 nan 0.000 0.226 330 P C 0.672 178.121 177.300 0.248 0.000 1.146 330 P CA 0.964 64.144 63.100 0.134 0.000 0.773 330 P CB 0.447 32.222 31.700 0.124 0.000 0.772 331 Q N -0.870 119.063 119.800 0.223 0.000 2.171 331 Q HA 0.268 4.607 4.340 -0.001 0.000 0.218 331 Q C 0.907 177.049 176.000 0.238 0.000 0.822 331 Q CA -0.315 55.646 55.803 0.263 0.000 0.987 331 Q CB 0.711 29.544 28.738 0.158 0.000 1.144 331 Q HN 0.138 nan 8.270 nan 0.000 0.494 332 G N -0.081 108.847 108.800 0.213 0.000 2.535 332 G HA2 0.493 4.452 3.960 -0.001 0.000 0.303 332 G HA3 0.493 4.452 3.960 -0.001 0.000 0.303 332 G C -0.319 174.695 174.900 0.190 0.000 1.237 332 G CA -0.108 45.083 45.100 0.151 0.000 0.986 332 G HN 0.165 nan 8.290 nan 0.000 0.494 333 T N -3.787 110.822 114.554 0.092 0.000 2.901 333 T HA 0.793 5.143 4.350 -0.001 0.000 0.293 333 T C 0.422 175.153 174.700 0.051 0.000 1.084 333 T CA 0.396 62.541 62.100 0.076 0.000 1.008 333 T CB 1.555 70.371 68.868 -0.085 0.000 1.170 333 T HN 2.449 nan 8.240 nan 0.000 0.509 334 G N 0.087 108.924 108.800 0.062 0.000 2.615 334 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.218 334 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.218 334 G C 0.794 175.716 174.900 0.037 0.000 1.339 334 G CA 0.366 45.487 45.100 0.035 0.000 0.884 334 G HN 2.096 nan 8.290 nan 0.000 0.559 335 V N -2.402 117.515 119.914 0.005 0.000 3.186 335 V HA 0.248 4.368 4.120 -0.001 0.000 0.270 335 V C 1.309 177.380 176.094 -0.037 0.000 1.149 335 V CA 2.892 65.183 62.300 -0.016 0.000 1.160 335 V CB -0.360 31.446 31.823 -0.028 0.000 0.758 335 V HN 0.693 nan 8.190 nan 0.000 0.516 336 E N 0.044 120.231 120.200 -0.020 0.000 2.759 336 E HA 0.420 4.769 4.350 -0.001 0.000 0.220 336 E C 0.835 177.426 176.600 -0.014 0.000 0.974 336 E CA 0.328 56.703 56.400 -0.041 0.000 1.148 336 E CB 1.121 30.799 29.700 -0.036 0.000 1.059 336 E HN 0.696 nan 8.360 nan 0.000 0.493 337 G N 0.280 109.103 108.800 0.038 0.000 2.537 337 G HA2 0.229 4.189 3.960 -0.001 0.000 0.308 337 G HA3 0.229 4.189 3.960 -0.001 0.000 0.308 337 G C 0.120 175.124 174.900 0.172 0.000 1.237 337 G CA -0.601 44.556 45.100 0.094 0.000 0.968 337 G HN 0.009 nan 8.290 nan 0.000 0.481 338 R N -0.531 120.058 120.500 0.148 0.000 2.092 338 R HA 0.059 4.398 4.340 -0.001 0.000 0.231 338 R C -0.107 176.122 176.300 -0.117 0.000 1.119 338 R CA 0.879 57.023 56.100 0.074 0.000 0.970 338 R CB -0.208 29.895 30.300 -0.330 0.000 0.864 338 R HN 0.320 nan 8.270 nan 0.000 0.440 339 F N 0.217 120.285 119.950 0.197 0.000 2.399 339 F HA 0.321 4.848 4.527 -0.001 0.000 0.328 339 F C 0.459 176.324 175.800 0.108 0.000 1.084 339 F CA -1.259 56.827 58.000 0.145 0.000 1.053 339 F CB 0.597 39.654 39.000 0.095 0.000 1.209 339 F HN -0.174 nan 8.300 nan 0.000 0.502 340 I N 2.773 123.538 120.570 0.325 0.000 2.696 340 I HA 0.037 4.207 4.170 -0.001 0.000 0.284 340 I C 0.241 176.441 176.117 0.137 0.000 1.129 340 I CA -0.369 61.057 61.300 0.210 0.000 1.410 340 I CB 0.252 38.398 38.000 0.243 0.000 1.399 340 I HN 0.277 nan 8.210 nan 0.000 0.579 341 K N 6.404 126.848 120.400 0.073 0.000 2.491 341 K HA -0.028 4.292 4.320 -0.001 0.000 0.279 341 K C 0.288 176.936 176.600 0.080 0.000 1.026 341 K CA 0.136 56.423 56.287 0.000 0.000 1.070 341 K CB -0.065 32.442 32.500 0.012 0.000 0.887 341 K HN 0.450 nan 8.250 nan 0.000 0.481 342 H N 0.000 119.130 119.070 0.100 0.000 2.539 342 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 342 H CA 0.000 56.103 56.048 0.091 0.000 1.023 342 H CB 0.000 29.794 29.762 0.054 0.000 1.292 342 H HN 0.000 nan 8.280 nan 0.000 0.496