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 1qzx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLENIRDAVR KFLTGSTPYE KAVDEFIKDL QKSLISSDVN VKLVFSLTAK DATA SEQUENCE IKERLNKEKP PSVLERKEWF ISIVYDELSK LFGGDKEPNV NPTKLPFIIM DATA SEQUENCE LVGVQGSGKT TTAGKLAYFY KKRGYKVGLV AADVYRPAAY DQLLQLGNQI DATA SEQUENCE GVQVYGEPNN QNPIEIAKKG VDIFVKNKMD IIIVDTAGRH GYGEETKLLE DATA SEQUENCE EMKEMYDVLK PDDVILVIDA SIGQKAYDLA SRFHQASPIG SVIITKMDGT DATA SEQUENCE AKGGGALSAV VATGATIKFI GTGEKIDELE TFNAKRFVSR ILGMGDIESI DATA SEQUENCE LEKVKGLEEY DKIQKKMEDX XXXXXXLTLR DVYAQIIALR KMGPLSKVLQ DATA SEQUENCE HIPGLGIMLP TPSEDQLKIG EEKIRRWLAA LNSMTYKELE NPNIIDKSRM DATA SEQUENCE RRIAEGSGLE VEEVRELLEW YNNMNRLLKM VK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.333 176.300 0.056 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.661 32.600 0.101 0.000 1.302 2 L N 1.707 122.965 121.223 0.058 0.000 2.085 2 L HA -0.291 4.048 4.340 -0.001 0.000 0.218 2 L C 2.014 178.885 176.870 0.002 0.000 1.080 2 L CA 2.163 57.010 54.840 0.012 0.000 0.776 2 L CB -0.595 41.393 42.059 -0.117 0.000 0.891 2 L HN 0.463 nan 8.230 nan 0.000 0.437 3 E N -0.647 119.552 120.200 -0.003 0.000 2.204 3 E HA -0.165 4.184 4.350 -0.001 0.000 0.194 3 E C 1.843 178.456 176.600 0.023 0.000 0.989 3 E CA 0.820 57.222 56.400 0.004 0.000 0.824 3 E CB -0.039 29.662 29.700 0.001 0.000 0.756 3 E HN 0.563 nan 8.360 nan 0.000 0.477 4 N N 0.875 119.590 118.700 0.026 0.000 2.207 4 N HA -0.053 4.687 4.740 -0.001 0.000 0.182 4 N C 1.860 177.391 175.510 0.034 0.000 1.020 4 N CA 0.779 53.844 53.050 0.025 0.000 0.858 4 N CB -0.021 38.475 38.487 0.015 0.000 0.991 4 N HN 0.184 nan 8.380 nan 0.000 0.427 5 I N 1.267 121.862 120.570 0.042 0.000 2.700 5 I HA -0.169 4.000 4.170 -0.001 0.000 0.261 5 I C 2.554 178.749 176.117 0.129 0.000 1.219 5 I CA 0.546 61.885 61.300 0.065 0.000 1.463 5 I CB -0.106 37.944 38.000 0.084 0.000 1.092 5 I HN 0.107 nan 8.210 nan 0.000 0.452 6 R N 1.003 121.563 120.500 0.100 0.000 2.090 6 R HA -0.144 4.195 4.340 -0.001 0.000 0.228 6 R C 1.351 177.721 176.300 0.117 0.000 1.110 6 R CA 1.429 57.597 56.100 0.113 0.000 0.973 6 R CB -0.004 30.335 30.300 0.064 0.000 0.869 6 R HN 0.313 nan 8.270 nan 0.000 0.440 7 D N -0.030 120.425 120.400 0.093 0.000 2.347 7 D HA 0.000 4.640 4.640 -0.001 0.000 0.213 7 D C 1.235 177.608 176.300 0.122 0.000 0.985 7 D CA 0.788 54.843 54.000 0.091 0.000 0.879 7 D CB 0.497 41.334 40.800 0.061 0.000 0.919 7 D HN 0.351 nan 8.370 nan 0.000 0.526 8 A N 0.328 123.234 122.820 0.143 0.000 2.132 8 A HA 0.045 4.364 4.320 -0.001 0.000 0.213 8 A C 2.189 180.011 177.584 0.396 0.000 1.154 8 A CA 0.331 52.483 52.037 0.191 0.000 0.753 8 A CB 0.134 19.160 19.000 0.043 0.000 0.826 8 A HN 0.093 nan 8.150 nan 0.000 0.469 9 V N -0.646 119.485 119.914 0.361 0.000 3.174 9 V HA -0.012 4.107 4.120 -0.001 0.000 0.254 9 V C 2.368 178.616 176.094 0.257 0.000 1.120 9 V CA 1.356 63.864 62.300 0.347 0.000 1.114 9 V CB -0.484 31.495 31.823 0.259 0.000 0.756 9 V HN 0.647 nan 8.190 nan 0.000 0.467 10 R N 0.949 121.568 120.500 0.197 0.000 2.090 10 R HA -0.096 4.243 4.340 -0.001 0.000 0.228 10 R C 1.957 178.339 176.300 0.135 0.000 1.110 10 R CA 1.302 57.486 56.100 0.139 0.000 0.973 10 R CB -0.013 30.351 30.300 0.105 0.000 0.869 10 R HN 0.396 nan 8.270 nan 0.000 0.440 11 K N -0.735 119.766 120.400 0.169 0.000 2.487 11 K HA -0.056 4.263 4.320 -0.001 0.000 0.192 11 K C 0.958 177.678 176.600 0.199 0.000 1.027 11 K CA 0.448 56.826 56.287 0.152 0.000 1.054 11 K CB 0.175 32.762 32.500 0.144 0.000 0.824 11 K HN 0.179 nan 8.250 nan 0.000 0.510 12 F N -0.161 119.835 119.950 0.077 0.000 2.712 12 F HA 0.220 4.746 4.527 -0.001 0.000 0.297 12 F C 1.182 176.986 175.800 0.007 0.000 1.114 12 F CA 0.006 58.026 58.000 0.034 0.000 1.305 12 F CB 0.378 39.381 39.000 0.005 0.000 1.086 12 F HN -0.178 nan 8.300 nan 0.000 0.599 13 L N 0.203 121.422 121.223 -0.007 0.000 2.131 13 L HA -0.039 4.300 4.340 -0.001 0.000 0.206 13 L C 1.562 178.366 176.870 -0.109 0.000 1.087 13 L CA 1.378 56.166 54.840 -0.085 0.000 0.767 13 L CB -0.752 41.333 42.059 0.044 0.000 0.917 13 L HN 0.189 nan 8.230 nan 0.000 0.441 14 T N -1.275 113.250 114.554 -0.050 0.000 3.953 14 T HA 0.119 4.468 4.350 -0.001 0.000 0.236 14 T C 1.257 175.917 174.700 -0.066 0.000 0.861 14 T CA 0.102 62.179 62.100 -0.039 0.000 0.909 14 T CB -1.011 67.857 68.868 0.001 0.000 1.240 14 T HN 0.412 nan 8.240 nan 0.000 0.683 15 G N 1.278 110.004 108.800 -0.123 0.000 2.270 15 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.270 15 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.270 15 G C 0.926 175.783 174.900 -0.072 0.000 0.795 15 G CA 0.602 45.629 45.100 -0.121 0.000 1.025 15 G HN 0.576 nan 8.290 nan 0.000 0.457 16 S N -0.643 115.022 115.700 -0.058 0.000 2.436 16 S HA 0.015 4.484 4.470 -0.001 0.000 0.208 16 S C 1.990 176.578 174.600 -0.021 0.000 1.063 16 S CA 1.569 59.754 58.200 -0.025 0.000 1.120 16 S CB -0.143 63.055 63.200 -0.003 0.000 1.053 16 S HN 0.706 nan 8.310 nan 0.000 0.407 17 T N 2.923 117.469 114.554 -0.014 0.000 2.867 17 T HA 0.395 4.744 4.350 -0.001 0.000 0.286 17 T C -2.137 172.559 174.700 -0.008 0.000 1.022 17 T CA -1.152 60.944 62.100 -0.006 0.000 0.933 17 T CB -0.163 68.708 68.868 0.005 0.000 1.280 17 T HN 0.340 nan 8.240 nan 0.000 0.566 18 P HA -0.012 nan 4.420 nan 0.000 0.281 18 P C 0.109 177.436 177.300 0.045 0.000 1.274 18 P CA -0.164 62.953 63.100 0.027 0.000 0.794 18 P CB 0.452 32.171 31.700 0.032 0.000 1.201 19 Y N 0.261 120.530 120.300 -0.052 0.000 2.138 19 Y HA -0.117 4.432 4.550 -0.001 0.000 0.286 19 Y C 2.477 178.369 175.900 -0.013 0.000 1.115 19 Y CA 1.684 59.752 58.100 -0.053 0.000 1.105 19 Y CB -0.746 37.681 38.460 -0.055 0.000 1.004 19 Y HN 0.191 nan 8.280 nan 0.000 0.494 20 E N 0.839 121.033 120.200 -0.011 0.000 2.114 20 E HA -0.301 4.048 4.350 -0.001 0.000 0.199 20 E C 2.065 178.593 176.600 -0.120 0.000 1.008 20 E CA 1.895 58.239 56.400 -0.094 0.000 0.810 20 E CB -0.422 29.288 29.700 0.017 0.000 0.739 20 E HN 0.511 nan 8.360 nan 0.000 0.456 21 K N 0.354 120.719 120.400 -0.058 0.000 2.228 21 K HA 0.035 4.354 4.320 -0.001 0.000 0.202 21 K C 2.068 178.648 176.600 -0.033 0.000 1.051 21 K CA 0.808 57.072 56.287 -0.039 0.000 0.960 21 K CB 0.048 32.542 32.500 -0.009 0.000 0.743 21 K HN 0.055 nan 8.250 nan 0.000 0.458 22 A N 0.928 123.732 122.820 -0.027 0.000 1.858 22 A HA -0.108 4.211 4.320 -0.001 0.000 0.216 22 A C 2.204 179.841 177.584 0.089 0.000 1.190 22 A CA 1.594 53.698 52.037 0.112 0.000 0.617 22 A CB -0.740 18.333 19.000 0.122 0.000 0.827 22 A HN 0.138 nan 8.150 nan 0.000 0.443 23 V N 0.920 120.700 119.914 -0.224 0.000 2.233 23 V HA -0.297 3.822 4.120 -0.001 0.000 0.247 23 V C 2.254 178.219 176.094 -0.215 0.000 1.050 23 V CA 2.347 64.295 62.300 -0.588 0.000 1.010 23 V CB -0.968 30.293 31.823 -0.937 0.000 0.637 23 V HN 0.558 nan 8.190 nan 0.000 0.444 24 D N -0.086 120.217 120.400 -0.162 0.000 2.205 24 D HA -0.268 4.371 4.640 -0.001 0.000 0.190 24 D C 2.090 178.371 176.300 -0.032 0.000 1.002 24 D CA 1.986 55.940 54.000 -0.076 0.000 0.848 24 D CB -0.455 40.311 40.800 -0.057 0.000 0.975 24 D HN 0.559 nan 8.370 nan 0.000 0.449 25 E N -0.394 119.804 120.200 -0.005 0.000 2.108 25 E HA -0.225 4.125 4.350 -0.001 0.000 0.203 25 E C 2.038 178.657 176.600 0.032 0.000 1.022 25 E CA 0.998 57.412 56.400 0.024 0.000 0.823 25 E CB -0.298 29.438 29.700 0.061 0.000 0.744 25 E HN 0.221 nan 8.360 nan 0.000 0.456 26 F N 1.268 121.155 119.950 -0.104 0.000 2.046 26 F HA -0.251 4.275 4.527 -0.001 0.000 0.297 26 F C 2.085 177.826 175.800 -0.097 0.000 1.123 26 F CA 1.340 59.257 58.000 -0.138 0.000 1.199 26 F CB -0.172 38.609 39.000 -0.365 0.000 0.972 26 F HN -0.024 nan 8.300 nan 0.000 0.474 27 I N 0.624 121.203 120.570 0.015 0.000 2.264 27 I HA -0.299 3.870 4.170 -0.001 0.000 0.248 27 I C 2.217 178.248 176.117 -0.144 0.000 1.111 27 I CA 1.528 62.787 61.300 -0.069 0.000 1.382 27 I CB -1.350 36.653 38.000 0.005 0.000 1.060 27 I HN 0.263 nan 8.210 nan 0.000 0.418 28 K N 0.363 120.701 120.400 -0.103 0.000 2.362 28 K HA -0.148 4.171 4.320 -0.001 0.000 0.200 28 K C 1.128 177.657 176.600 -0.119 0.000 1.046 28 K CA 0.955 57.190 56.287 -0.087 0.000 0.952 28 K CB 0.050 32.521 32.500 -0.049 0.000 0.753 28 K HN 0.362 nan 8.250 nan 0.000 0.466 29 D N 0.094 120.377 120.400 -0.194 0.000 2.367 29 D HA -0.045 4.595 4.640 -0.001 0.000 0.207 29 D C 1.592 177.725 176.300 -0.279 0.000 1.034 29 D CA 0.221 54.099 54.000 -0.205 0.000 0.861 29 D CB 0.280 40.965 40.800 -0.191 0.000 0.943 29 D HN 0.063 nan 8.370 nan 0.000 0.515 30 L N 0.879 121.865 121.223 -0.396 0.000 2.022 30 L HA -0.031 4.308 4.340 -0.001 0.000 0.204 30 L C 2.098 178.856 176.870 -0.185 0.000 1.076 30 L CA 1.673 56.296 54.840 -0.361 0.000 0.749 30 L CB -0.639 41.157 42.059 -0.437 0.000 0.903 30 L HN -0.204 nan 8.230 nan 0.000 0.439 31 Q N -0.135 119.574 119.800 -0.152 0.000 2.133 31 Q HA -0.301 4.038 4.340 -0.001 0.000 0.208 31 Q C 2.146 178.111 176.000 -0.059 0.000 0.991 31 Q CA 2.430 58.184 55.803 -0.082 0.000 0.867 31 Q CB -0.196 28.508 28.738 -0.057 0.000 0.911 31 Q HN 0.510 nan 8.270 nan 0.000 0.417 32 K N -0.592 119.765 120.400 -0.070 0.000 2.288 32 K HA -0.002 4.317 4.320 -0.001 0.000 0.201 32 K C 2.043 178.621 176.600 -0.038 0.000 1.048 32 K CA 0.916 57.175 56.287 -0.046 0.000 0.956 32 K CB 0.261 32.733 32.500 -0.047 0.000 0.746 32 K HN 0.005 nan 8.250 nan 0.000 0.461 33 S N 0.831 116.500 115.700 -0.051 0.000 2.387 33 S HA 0.071 4.540 4.470 -0.001 0.000 0.221 33 S C 1.789 176.388 174.600 -0.002 0.000 1.041 33 S CA 0.322 58.506 58.200 -0.025 0.000 0.959 33 S CB -0.032 63.148 63.200 -0.034 0.000 0.843 33 S HN 0.125 nan 8.310 nan 0.000 0.488 34 L N 1.583 122.802 121.223 -0.007 0.000 1.971 34 L HA -0.180 4.159 4.340 -0.001 0.000 0.215 34 L C 2.299 179.181 176.870 0.021 0.000 1.072 34 L CA 1.466 56.319 54.840 0.020 0.000 0.758 34 L CB -0.617 41.440 42.059 -0.003 0.000 0.889 34 L HN 0.291 nan 8.230 nan 0.000 0.433 35 I N -0.817 119.757 120.570 0.006 0.000 2.118 35 I HA -0.379 3.790 4.170 -0.001 0.000 0.241 35 I C 2.693 178.815 176.117 0.009 0.000 1.070 35 I CA 1.547 62.852 61.300 0.007 0.000 1.327 35 I CB -0.269 37.732 38.000 0.002 0.000 1.034 35 I HN 0.260 nan 8.210 nan 0.000 0.405 36 S N 0.808 116.511 115.700 0.005 0.000 2.378 36 S HA -0.248 4.221 4.470 -0.001 0.000 0.229 36 S C 1.894 176.503 174.600 0.014 0.000 1.052 36 S CA 2.070 60.274 58.200 0.007 0.000 1.084 36 S CB -0.537 62.666 63.200 0.004 0.000 0.950 36 S HN 0.650 nan 8.310 nan 0.000 0.440 37 S N 0.714 116.430 115.700 0.027 0.000 2.584 37 S HA -0.029 4.440 4.470 -0.001 0.000 0.240 37 S C 0.597 175.216 174.600 0.030 0.000 0.975 37 S CA 1.100 59.322 58.200 0.037 0.000 0.949 37 S CB -0.504 62.736 63.200 0.068 0.000 0.761 37 S HN 0.531 nan 8.310 nan 0.000 0.536 38 D N -1.065 119.347 120.400 0.021 0.000 3.099 38 D HA -0.155 4.484 4.640 -0.001 0.000 0.213 38 D C -0.371 175.939 176.300 0.017 0.000 1.121 38 D CA 0.621 54.628 54.000 0.012 0.000 0.951 38 D CB -1.937 38.864 40.800 0.002 0.000 1.102 38 D HN 0.336 nan 8.370 nan 0.000 0.423 39 V N 0.647 120.580 119.914 0.032 0.000 2.843 39 V HA 0.114 4.234 4.120 -0.001 0.000 0.305 39 V C 1.229 177.328 176.094 0.008 0.000 1.065 39 V CA 0.067 62.389 62.300 0.037 0.000 1.116 39 V CB 1.062 32.917 31.823 0.054 0.000 0.968 39 V HN 0.380 nan 8.190 nan 0.000 0.487 40 N N 2.394 121.088 118.700 -0.010 0.000 2.412 40 N HA -0.018 4.721 4.740 -0.001 0.000 0.254 40 N C 0.643 176.145 175.510 -0.014 0.000 1.232 40 N CA 0.082 53.112 53.050 -0.034 0.000 0.880 40 N CB 1.021 39.461 38.487 -0.077 0.000 1.076 40 N HN 0.396 nan 8.380 nan 0.000 0.458 41 V N 2.860 122.767 119.914 -0.013 0.000 3.444 41 V HA -0.071 4.048 4.120 -0.001 0.000 0.271 41 V C 2.078 178.187 176.094 0.025 0.000 1.188 41 V CA 1.053 63.359 62.300 0.009 0.000 1.168 41 V CB -0.695 31.126 31.823 -0.003 0.000 0.810 41 V HN 0.680 nan 8.190 nan 0.000 0.500 42 K N -0.037 120.362 120.400 -0.002 0.000 2.379 42 K HA 0.185 4.504 4.320 -0.001 0.000 0.194 42 K C 1.602 178.227 176.600 0.040 0.000 1.031 42 K CA 0.547 56.840 56.287 0.009 0.000 1.037 42 K CB 0.284 32.761 32.500 -0.039 0.000 0.824 42 K HN 0.431 nan 8.250 nan 0.000 0.516 43 L N -0.153 121.080 121.223 0.017 0.000 2.221 43 L HA -0.011 4.328 4.340 -0.001 0.000 0.202 43 L C 2.153 179.030 176.870 0.012 0.000 1.074 43 L CA 0.241 55.084 54.840 0.005 0.000 0.795 43 L CB -0.237 41.813 42.059 -0.016 0.000 0.960 43 L HN -0.215 nan 8.230 nan 0.000 0.458 44 V N -0.169 119.760 119.914 0.025 0.000 2.407 44 V HA -0.312 3.807 4.120 -0.001 0.000 0.248 44 V C 2.212 178.329 176.094 0.039 0.000 1.055 44 V CA 1.982 64.292 62.300 0.016 0.000 1.049 44 V CB -0.600 31.239 31.823 0.027 0.000 0.662 44 V HN 0.330 nan 8.190 nan 0.000 0.455 45 F N 0.738 120.662 119.950 -0.043 0.000 2.293 45 F HA -0.066 4.460 4.527 -0.001 0.000 0.297 45 F C 2.435 178.215 175.800 -0.034 0.000 1.089 45 F CA 1.431 59.410 58.000 -0.036 0.000 1.377 45 F CB 0.039 39.020 39.000 -0.031 0.000 1.051 45 F HN 0.036 nan 8.300 nan 0.000 0.511 46 S N 0.388 116.156 115.700 0.113 0.000 2.522 46 S HA -0.040 4.429 4.470 -0.001 0.000 0.227 46 S C 1.635 176.194 174.600 -0.069 0.000 0.986 46 S CA 0.647 58.865 58.200 0.029 0.000 0.929 46 S CB -0.259 62.974 63.200 0.056 0.000 0.769 46 S HN 0.353 nan 8.310 nan 0.000 0.529 47 L N 2.269 123.438 121.223 -0.089 0.000 2.004 47 L HA -0.014 4.326 4.340 -0.001 0.000 0.205 47 L C 2.449 179.231 176.870 -0.146 0.000 1.089 47 L CA 2.278 57.050 54.840 -0.113 0.000 0.756 47 L CB -1.505 40.486 42.059 -0.114 0.000 0.900 47 L HN 0.333 nan 8.230 nan 0.000 0.440 48 T N -2.175 112.276 114.554 -0.171 0.000 3.118 48 T HA -0.045 4.304 4.350 -0.001 0.000 0.269 48 T C 1.342 175.907 174.700 -0.226 0.000 1.166 48 T CA 0.909 62.904 62.100 -0.175 0.000 1.073 48 T CB -0.681 68.080 68.868 -0.178 0.000 0.884 48 T HN 0.446 nan 8.240 nan 0.000 0.550 49 A N 0.373 123.026 122.820 -0.278 0.000 2.288 49 A HA 0.414 4.734 4.320 -0.001 0.000 0.216 49 A C 2.090 179.596 177.584 -0.130 0.000 1.199 49 A CA 0.164 52.042 52.037 -0.265 0.000 0.891 49 A CB -0.030 18.724 19.000 -0.410 0.000 0.923 49 A HN 0.443 nan 8.150 nan 0.000 0.500 50 K N -0.145 120.188 120.400 -0.111 0.000 2.334 50 K HA 0.263 4.582 4.320 -0.001 0.000 0.195 50 K C 1.286 177.841 176.600 -0.074 0.000 1.045 50 K CA 0.342 56.585 56.287 -0.073 0.000 1.004 50 K CB -0.024 32.435 32.500 -0.070 0.000 0.837 50 K HN 0.429 nan 8.250 nan 0.000 0.510 51 I N 1.090 121.605 120.570 -0.092 0.000 2.406 51 I HA -0.196 3.973 4.170 -0.001 0.000 0.249 51 I C 1.872 177.983 176.117 -0.010 0.000 1.122 51 I CA 1.071 62.314 61.300 -0.095 0.000 1.431 51 I CB 0.009 37.938 38.000 -0.118 0.000 1.087 51 I HN 0.102 nan 8.210 nan 0.000 0.424 52 K N 0.406 120.809 120.400 0.005 0.000 2.155 52 K HA -0.183 4.136 4.320 -0.001 0.000 0.203 52 K C 1.950 178.576 176.600 0.043 0.000 1.052 52 K CA 0.969 57.284 56.287 0.047 0.000 0.948 52 K CB -0.020 32.485 32.500 0.007 0.000 0.728 52 K HN 0.109 nan 8.250 nan 0.000 0.448 53 E N 1.543 121.750 120.200 0.012 0.000 2.051 53 E HA -0.157 4.192 4.350 -0.001 0.000 0.192 53 E C 1.837 178.464 176.600 0.045 0.000 0.991 53 E CA 1.426 57.839 56.400 0.022 0.000 0.799 53 E CB 0.141 29.844 29.700 0.005 0.000 0.748 53 E HN 0.130 nan 8.360 nan 0.000 0.449 54 R N -0.202 120.319 120.500 0.035 0.000 2.115 54 R HA -0.039 4.301 4.340 -0.001 0.000 0.230 54 R C 2.138 178.516 176.300 0.131 0.000 1.111 54 R CA 0.834 56.970 56.100 0.060 0.000 0.976 54 R CB -0.337 29.962 30.300 -0.001 0.000 0.870 54 R HN 0.260 nan 8.270 nan 0.000 0.445 55 L N 1.379 122.684 121.223 0.136 0.000 2.465 55 L HA -0.059 4.280 4.340 -0.001 0.000 0.224 55 L C 0.710 177.702 176.870 0.204 0.000 1.145 55 L CA 1.584 56.564 54.840 0.233 0.000 0.834 55 L CB -0.523 41.698 42.059 0.270 0.000 0.944 55 L HN 0.214 nan 8.230 nan 0.000 0.451 56 N N -0.541 118.241 118.700 0.137 0.000 2.368 56 N HA 0.001 4.741 4.740 -0.001 0.000 0.178 56 N C 1.338 176.900 175.510 0.087 0.000 1.076 56 N CA 0.361 53.472 53.050 0.101 0.000 0.889 56 N CB 0.460 38.989 38.487 0.070 0.000 1.040 56 N HN 0.399 nan 8.380 nan 0.000 0.463 57 K N 0.629 121.088 120.400 0.097 0.000 2.335 57 K HA 0.171 4.491 4.320 -0.001 0.000 0.195 57 K C -0.067 176.593 176.600 0.099 0.000 1.058 57 K CA 0.441 56.777 56.287 0.081 0.000 0.988 57 K CB 0.608 33.149 32.500 0.068 0.000 0.880 57 K HN 0.092 nan 8.250 nan 0.000 0.513 58 E N 3.095 123.400 120.200 0.174 0.000 2.561 58 E HA 0.032 4.381 4.350 -0.001 0.000 0.225 58 E C -0.657 176.070 176.600 0.212 0.000 1.035 58 E CA -0.454 56.084 56.400 0.231 0.000 0.904 58 E CB 0.712 30.646 29.700 0.390 0.000 1.291 58 E HN 0.069 nan 8.360 nan 0.000 0.444 59 K N 1.252 121.649 120.400 -0.006 0.000 2.457 59 K HA 0.083 4.402 4.320 -0.001 0.000 0.269 59 K C -2.572 173.670 176.600 -0.597 0.000 0.969 59 K CA -0.862 55.325 56.287 -0.166 0.000 0.921 59 K CB -0.178 32.229 32.500 -0.156 0.000 0.940 59 K HN -0.046 nan 8.250 nan 0.000 0.517 60 P HA 0.268 nan 4.420 nan 0.000 0.275 60 P C -2.463 174.368 177.300 -0.782 0.000 1.227 60 P CA -1.296 61.068 63.100 -1.228 0.000 0.781 60 P CB 0.124 31.453 31.700 -0.619 0.000 0.906 61 P HA 0.017 nan 4.420 nan 0.000 0.271 61 P C -0.044 177.043 177.300 -0.355 0.000 1.216 61 P CA 0.104 62.931 63.100 -0.454 0.000 0.771 61 P CB 0.159 31.648 31.700 -0.351 0.000 0.864 62 S N 1.803 117.286 115.700 -0.361 0.000 2.574 62 S HA -0.087 4.382 4.470 -0.001 0.000 0.302 62 S C 1.016 175.435 174.600 -0.301 0.000 1.270 62 S CA 0.135 58.055 58.200 -0.466 0.000 1.040 62 S CB -0.553 62.124 63.200 -0.871 0.000 0.767 62 S HN 0.440 nan 8.310 nan 0.000 0.494 63 V N 0.134 119.920 119.914 -0.213 0.000 1.882 63 V HA -0.226 3.893 4.120 -0.001 0.000 0.087 63 V C 0.377 176.442 176.094 -0.048 0.000 0.905 63 V CA 1.740 64.010 62.300 -0.050 0.000 1.683 63 V CB -2.263 29.568 31.823 0.013 0.000 1.625 63 V HN 0.842 nan 8.190 nan 0.000 0.903 64 L N 0.892 122.057 121.223 -0.097 0.000 2.334 64 L HA 0.451 4.790 4.340 -0.001 0.000 0.277 64 L C 0.744 177.594 176.870 -0.033 0.000 1.075 64 L CA -0.071 54.742 54.840 -0.044 0.000 0.804 64 L CB 1.313 43.328 42.059 -0.073 0.000 1.174 64 L HN 0.295 nan 8.230 nan 0.000 0.438 65 E N 2.080 122.294 120.200 0.025 0.000 2.354 65 E HA 0.136 4.485 4.350 -0.001 0.000 0.269 65 E C 0.541 177.173 176.600 0.053 0.000 1.036 65 E CA -0.365 56.042 56.400 0.013 0.000 0.876 65 E CB 1.367 31.081 29.700 0.022 0.000 1.009 65 E HN 0.451 nan 8.360 nan 0.000 0.416 66 R N 2.225 122.711 120.500 -0.024 0.000 2.097 66 R HA -0.183 4.156 4.340 -0.001 0.000 0.236 66 R C 1.579 177.980 176.300 0.168 0.000 1.135 66 R CA 1.506 57.586 56.100 -0.033 0.000 0.934 66 R CB -0.162 29.932 30.300 -0.342 0.000 0.846 66 R HN 0.395 nan 8.270 nan 0.000 0.431 67 K N 0.410 120.876 120.400 0.110 0.000 2.519 67 K HA -0.113 4.206 4.320 -0.001 0.000 0.196 67 K C 1.425 178.182 176.600 0.261 0.000 1.041 67 K CA 0.734 57.142 56.287 0.201 0.000 0.954 67 K CB 0.136 32.566 32.500 -0.116 0.000 0.774 67 K HN 0.246 nan 8.250 nan 0.000 0.480 68 E N -0.618 119.713 120.200 0.219 0.000 2.431 68 E HA -0.051 4.299 4.350 -0.001 0.000 0.200 68 E C 1.298 178.046 176.600 0.245 0.000 0.995 68 E CA 0.089 56.603 56.400 0.190 0.000 0.915 68 E CB 0.168 29.953 29.700 0.142 0.000 0.930 68 E HN 0.468 nan 8.360 nan 0.000 0.496 69 W N 0.315 121.668 121.300 0.088 0.000 2.523 69 W HA -0.123 4.536 4.660 -0.001 0.000 0.278 69 W C 1.601 178.172 176.519 0.087 0.000 1.236 69 W CA 0.368 57.752 57.345 0.064 0.000 1.306 69 W CB -0.089 29.406 29.460 0.058 0.000 1.101 69 W HN -0.027 nan 8.180 nan 0.000 0.577 70 F N 1.974 121.949 119.950 0.041 0.000 2.000 70 F HA -0.243 4.283 4.527 -0.001 0.000 0.295 70 F C 2.295 177.879 175.800 -0.360 0.000 1.159 70 F CA 2.094 60.008 58.000 -0.143 0.000 1.171 70 F CB -1.190 37.841 39.000 0.053 0.000 0.971 70 F HN -0.321 nan 8.300 nan 0.000 0.479 71 I N 1.122 121.506 120.570 -0.311 0.000 2.121 71 I HA -0.436 3.733 4.170 -0.001 0.000 0.243 71 I C 2.861 178.507 176.117 -0.785 0.000 1.047 71 I CA 2.146 63.049 61.300 -0.661 0.000 1.308 71 I CB -2.035 35.729 38.000 -0.394 0.000 1.015 71 I HN 0.504 nan 8.210 nan 0.000 0.410 72 S N 1.255 116.647 115.700 -0.513 0.000 2.381 72 S HA -0.249 4.221 4.470 -0.001 0.000 0.230 72 S C 2.019 176.285 174.600 -0.557 0.000 1.052 72 S CA 2.072 60.006 58.200 -0.443 0.000 1.068 72 S CB -0.961 62.017 63.200 -0.371 0.000 0.918 72 S HN 0.517 nan 8.310 nan 0.000 0.448 73 I N 0.860 120.976 120.570 -0.757 0.000 2.439 73 I HA -0.074 4.095 4.170 -0.001 0.000 0.251 73 I C 2.546 178.347 176.117 -0.528 0.000 1.139 73 I CA 0.776 61.678 61.300 -0.664 0.000 1.438 73 I CB -0.589 36.983 38.000 -0.715 0.000 1.085 73 I HN 0.234 nan 8.210 nan 0.000 0.427 74 V N 0.866 120.370 119.914 -0.684 0.000 2.220 74 V HA -0.330 3.790 4.120 -0.001 0.000 0.246 74 V C 2.370 178.310 176.094 -0.256 0.000 1.049 74 V CA 2.149 64.134 62.300 -0.525 0.000 1.003 74 V CB -0.756 30.686 31.823 -0.637 0.000 0.634 74 V HN 0.224 nan 8.190 nan 0.000 0.444 75 Y N 0.525 120.700 120.300 -0.208 0.000 2.002 75 Y HA -0.315 4.234 4.550 -0.001 0.000 0.268 75 Y C 2.528 178.349 175.900 -0.132 0.000 1.177 75 Y CA 1.381 59.403 58.100 -0.130 0.000 1.111 75 Y CB -1.503 36.895 38.460 -0.103 0.000 0.952 75 Y HN 0.307 nan 8.280 nan 0.000 0.491 76 D N -0.020 120.388 120.400 0.013 0.000 2.303 76 D HA -0.214 4.425 4.640 -0.001 0.000 0.190 76 D C 2.057 178.320 176.300 -0.062 0.000 1.011 76 D CA 1.972 55.945 54.000 -0.044 0.000 0.860 76 D CB -0.207 40.524 40.800 -0.116 0.000 0.961 76 D HN 0.348 nan 8.370 nan 0.000 0.453 77 E N 0.410 120.541 120.200 -0.115 0.000 2.038 77 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 77 E C 2.642 179.162 176.600 -0.133 0.000 1.000 77 E CA 0.265 56.591 56.400 -0.123 0.000 0.803 77 E CB -0.765 28.841 29.700 -0.155 0.000 0.750 77 E HN 0.378 nan 8.360 nan 0.000 0.448 78 L N 0.853 122.002 121.223 -0.123 0.000 2.034 78 L HA -0.298 4.041 4.340 -0.001 0.000 0.217 78 L C 2.707 179.460 176.870 -0.195 0.000 1.077 78 L CA 1.626 56.352 54.840 -0.189 0.000 0.769 78 L CB -0.634 41.407 42.059 -0.031 0.000 0.890 78 L HN 0.143 nan 8.230 nan 0.000 0.435 79 S N -0.087 115.601 115.700 -0.021 0.000 2.392 79 S HA -0.284 4.185 4.470 -0.001 0.000 0.225 79 S C 1.934 176.541 174.600 0.012 0.000 1.041 79 S CA 1.961 60.195 58.200 0.056 0.000 1.100 79 S CB -0.160 63.069 63.200 0.047 0.000 1.029 79 S HN 0.330 nan 8.310 nan 0.000 0.424 80 K N 0.517 120.901 120.400 -0.027 0.000 2.228 80 K HA -0.174 4.145 4.320 -0.001 0.000 0.205 80 K C 2.013 178.579 176.600 -0.057 0.000 1.045 80 K CA 1.374 57.645 56.287 -0.025 0.000 0.931 80 K CB -0.466 32.010 32.500 -0.039 0.000 0.727 80 K HN 0.352 nan 8.250 nan 0.000 0.458 81 L N 0.496 121.612 121.223 -0.178 0.000 2.012 81 L HA -0.148 4.191 4.340 -0.001 0.000 0.210 81 L C 1.398 178.169 176.870 -0.166 0.000 1.073 81 L CA 1.821 56.489 54.840 -0.286 0.000 0.748 81 L CB -0.442 41.250 42.059 -0.611 0.000 0.891 81 L HN 0.019 nan 8.230 nan 0.000 0.431 82 F N 0.512 120.527 119.950 0.108 0.000 2.676 82 F HA 0.455 4.982 4.527 -0.001 0.000 0.300 82 F C 1.790 177.687 175.800 0.161 0.000 1.160 82 F CA 0.014 58.103 58.000 0.147 0.000 1.401 82 F CB -0.596 38.568 39.000 0.274 0.000 1.037 82 F HN 0.280 nan 8.300 nan 0.000 0.522 83 G N -0.956 107.977 108.800 0.222 0.000 2.184 83 G HA2 0.046 4.005 3.960 -0.001 0.000 0.206 83 G HA3 0.046 4.005 3.960 -0.001 0.000 0.206 83 G C 0.796 175.772 174.900 0.126 0.000 0.995 83 G CA -0.019 45.182 45.100 0.168 0.000 0.651 83 G HN 0.951 nan 8.290 nan 0.000 0.511 84 G N -0.065 108.806 108.800 0.117 0.000 2.914 84 G HA2 0.052 4.012 3.960 -0.001 0.000 0.254 84 G HA3 0.052 4.012 3.960 -0.001 0.000 0.254 84 G C -0.165 174.763 174.900 0.048 0.000 1.449 84 G CA 0.657 45.797 45.100 0.066 0.000 0.925 84 G HN 1.357 nan 8.290 nan 0.000 0.555 85 D N 0.664 121.077 120.400 0.021 0.000 2.383 85 D HA 0.349 4.988 4.640 -0.001 0.000 0.275 85 D C 0.520 176.822 176.300 0.003 0.000 1.344 85 D CA 0.982 54.983 54.000 0.002 0.000 0.984 85 D CB -0.032 40.769 40.800 0.001 0.000 1.104 85 D HN 0.672 nan 8.370 nan 0.000 0.524 86 K N 3.135 123.531 120.400 -0.007 0.000 2.557 86 K HA 0.238 4.558 4.320 -0.001 0.000 0.257 86 K C -1.539 175.046 176.600 -0.024 0.000 0.933 86 K CA -0.681 55.604 56.287 -0.003 0.000 0.820 86 K CB 1.347 33.857 32.500 0.017 0.000 1.330 86 K HN 0.098 nan 8.250 nan 0.000 0.432 87 E N 5.077 125.262 120.200 -0.024 0.000 2.256 87 E HA 0.298 4.647 4.350 -0.001 0.000 0.243 87 E C -2.203 174.374 176.600 -0.037 0.000 0.925 87 E CA -2.087 54.288 56.400 -0.041 0.000 0.748 87 E CB 0.806 30.485 29.700 -0.035 0.000 1.206 87 E HN 0.370 nan 8.360 nan 0.000 0.428 88 P HA -0.089 nan 4.420 nan 0.000 0.268 88 P C -0.676 176.589 177.300 -0.058 0.000 1.189 88 P CA 0.131 63.196 63.100 -0.057 0.000 0.771 88 P CB 0.551 32.189 31.700 -0.102 0.000 0.822 89 N N 1.283 119.966 118.700 -0.029 0.000 2.408 89 N HA 0.118 4.858 4.740 -0.001 0.000 0.257 89 N C 1.106 176.610 175.510 -0.010 0.000 1.064 89 N CA -0.259 52.788 53.050 -0.004 0.000 0.952 89 N CB 1.294 39.794 38.487 0.021 0.000 1.093 89 N HN 0.249 nan 8.380 nan 0.000 0.490 90 V N -0.882 119.036 119.914 0.007 0.000 3.621 90 V HA 0.263 4.382 4.120 -0.001 0.000 0.263 90 V C 0.247 176.450 176.094 0.182 0.000 1.272 90 V CA 0.185 62.530 62.300 0.075 0.000 1.080 90 V CB 0.036 31.893 31.823 0.057 0.000 0.816 90 V HN 0.338 nan 8.190 nan 0.000 0.451 91 N N 3.461 122.215 118.700 0.091 0.000 2.501 91 N HA 0.443 5.183 4.740 -0.001 0.000 0.245 91 N C -2.491 172.988 175.510 -0.051 0.000 0.974 91 N CA -0.968 52.107 53.050 0.042 0.000 0.941 91 N CB 1.381 39.930 38.487 0.102 0.000 1.122 91 N HN 0.429 nan 8.380 nan 0.000 0.507 92 P HA 0.170 nan 4.420 nan 0.000 0.271 92 P C -0.055 177.223 177.300 -0.037 0.000 1.244 92 P CA -0.050 62.757 63.100 -0.489 0.000 0.793 92 P CB 1.159 31.703 31.700 -1.927 0.000 0.984 93 T N -1.830 112.987 114.554 0.437 0.000 3.087 93 T HA 0.092 4.441 4.350 -0.001 0.000 0.283 93 T C 0.550 175.544 174.700 0.491 0.000 0.956 93 T CA -0.087 62.290 62.100 0.462 0.000 0.894 93 T CB 0.076 69.077 68.868 0.221 0.000 1.160 93 T HN 0.413 nan 8.240 nan 0.000 0.532 94 K N 2.881 123.608 120.400 0.546 0.000 2.291 94 K HA 0.414 4.733 4.320 -0.001 0.000 0.242 94 K C -0.735 174.885 176.600 -1.633 0.000 1.098 94 K CA -0.356 55.673 56.287 -0.429 0.000 1.036 94 K CB -0.262 32.039 32.500 -0.330 0.000 1.655 94 K HN 0.240 nan 8.250 nan 0.000 0.432 95 L N 5.575 126.408 121.223 -0.650 0.000 2.331 95 L HA 0.351 4.691 4.340 -0.001 0.000 0.278 95 L C -1.422 175.254 176.870 -0.323 0.000 1.106 95 L CA -1.713 52.867 54.840 -0.434 0.000 0.824 95 L CB 0.622 42.713 42.059 0.052 0.000 1.142 95 L HN 0.575 nan 8.230 nan 0.000 0.443 96 P HA 0.377 nan 4.420 nan 0.000 0.282 96 P C -1.306 175.716 177.300 -0.463 0.000 1.287 96 P CA -0.351 62.635 63.100 -0.191 0.000 0.792 96 P CB 0.831 32.500 31.700 -0.051 0.000 1.163 97 F N -0.809 119.121 119.950 -0.034 0.000 2.539 97 F HA 0.442 4.968 4.527 -0.001 0.000 0.318 97 F C 0.282 176.040 175.800 -0.069 0.000 1.135 97 F CA -0.719 57.246 58.000 -0.058 0.000 0.915 97 F CB 1.502 40.439 39.000 -0.104 0.000 1.176 97 F HN 0.003 nan 8.300 nan 0.000 0.440 98 I N 5.086 125.723 120.570 0.113 0.000 2.307 98 I HA 0.381 4.551 4.170 -0.001 0.000 0.289 98 I C -0.569 175.590 176.117 0.071 0.000 1.021 98 I CA -0.333 61.004 61.300 0.062 0.000 1.224 98 I CB 1.001 39.016 38.000 0.024 0.000 1.376 98 I HN 0.473 nan 8.210 nan 0.000 0.470 99 I N 6.988 127.589 120.570 0.051 0.000 2.355 99 I HA 0.348 4.517 4.170 -0.001 0.000 0.288 99 I C -0.109 176.051 176.117 0.072 0.000 0.999 99 I CA -0.412 60.928 61.300 0.066 0.000 1.163 99 I CB 1.731 39.758 38.000 0.044 0.000 1.316 99 I HN 0.576 nan 8.210 nan 0.000 0.454 100 M N 7.522 127.180 119.600 0.097 0.000 2.157 100 M HA 0.457 4.937 4.480 -0.001 0.000 0.354 100 M C -1.393 174.965 176.300 0.096 0.000 1.170 100 M CA -0.444 54.915 55.300 0.098 0.000 1.060 100 M CB 0.985 33.661 32.600 0.126 0.000 1.615 100 M HN 0.480 nan 8.290 nan 0.000 0.460 101 L N 6.498 127.759 121.223 0.063 0.000 2.289 101 L HA 0.686 5.025 4.340 -0.001 0.000 0.285 101 L C -0.592 176.290 176.870 0.019 0.000 1.049 101 L CA -0.825 54.036 54.840 0.035 0.000 0.804 101 L CB 1.427 43.496 42.059 0.016 0.000 1.195 101 L HN 0.628 nan 8.230 nan 0.000 0.428 102 V N 0.054 119.956 119.914 -0.020 0.000 3.114 102 V HA 1.092 5.211 4.120 -0.001 0.000 0.308 102 V C -0.309 175.715 176.094 -0.118 0.000 1.168 102 V CA -0.248 62.025 62.300 -0.045 0.000 1.015 102 V CB 1.691 33.496 31.823 -0.030 0.000 1.050 102 V HN 0.920 nan 8.190 nan 0.000 0.433 103 G N 0.638 109.378 108.800 -0.100 0.000 2.337 103 G HA2 0.590 4.550 3.960 -0.001 0.000 0.298 103 G HA3 0.590 4.550 3.960 -0.001 0.000 0.298 103 G C -0.730 174.105 174.900 -0.110 0.000 1.335 103 G CA 0.053 45.077 45.100 -0.127 0.000 0.875 103 G HN 2.121 nan 8.290 nan 0.000 0.579 104 V N -1.416 118.398 119.914 -0.166 0.000 3.566 104 V HA 0.462 4.582 4.120 -0.001 0.000 0.301 104 V C 0.708 176.732 176.094 -0.116 0.000 1.105 104 V CA -0.464 61.705 62.300 -0.219 0.000 1.142 104 V CB 0.524 32.062 31.823 -0.475 0.000 1.107 104 V HN 0.797 nan 8.190 nan 0.000 0.481 105 Q N 0.970 120.705 119.800 -0.108 0.000 2.395 105 Q HA 0.259 4.598 4.340 -0.001 0.000 0.271 105 Q C 0.936 176.917 176.000 -0.032 0.000 1.026 105 Q CA 1.109 56.880 55.803 -0.054 0.000 0.900 105 Q CB 0.378 29.080 28.738 -0.060 0.000 1.266 105 Q HN 1.636 nan 8.270 nan 0.000 0.430 106 G N 1.980 110.770 108.800 -0.016 0.000 2.344 106 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.204 106 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.204 106 G C 0.154 175.057 174.900 0.004 0.000 0.347 106 G CA 0.682 45.777 45.100 -0.008 0.000 1.000 106 G HN 0.762 nan 8.290 nan 0.000 0.408 107 S N 1.261 116.960 115.700 -0.001 0.000 2.949 107 S HA 0.515 4.984 4.470 -0.001 0.000 0.246 107 S C 1.410 176.003 174.600 -0.012 0.000 0.899 107 S CA 0.618 58.823 58.200 0.009 0.000 1.091 107 S CB 0.561 63.768 63.200 0.012 0.000 1.199 107 S HN 2.603 nan 8.310 nan 0.000 0.507 108 G N 1.389 110.179 108.800 -0.017 0.000 2.179 108 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.257 108 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.257 108 G C -0.099 174.781 174.900 -0.034 0.000 1.010 108 G CA 0.510 45.593 45.100 -0.027 0.000 0.736 108 G HN 0.822 nan 8.290 nan 0.000 0.513 109 K N 0.311 120.693 120.400 -0.031 0.000 2.267 109 K HA 0.619 4.938 4.320 -0.001 0.000 0.282 109 K C 1.188 177.761 176.600 -0.045 0.000 1.078 109 K CA 0.668 56.932 56.287 -0.037 0.000 0.903 109 K CB 0.460 32.940 32.500 -0.033 0.000 1.111 109 K HN 0.360 nan 8.250 nan 0.000 0.475 110 T N 1.055 115.578 114.554 -0.053 0.000 5.553 110 T HA -0.127 4.222 4.350 -0.001 0.000 0.269 110 T C 0.965 175.632 174.700 -0.056 0.000 2.209 110 T CA 0.926 62.987 62.100 -0.066 0.000 3.786 110 T CB -1.001 67.823 68.868 -0.073 0.000 0.418 110 T HN 0.606 nan 8.240 nan 0.000 0.532 111 T N 1.359 115.883 114.554 -0.050 0.000 3.031 111 T HA 0.047 4.396 4.350 -0.001 0.000 0.254 111 T C 2.005 176.674 174.700 -0.053 0.000 1.060 111 T CA 1.654 63.724 62.100 -0.050 0.000 1.135 111 T CB -0.146 68.694 68.868 -0.048 0.000 0.896 111 T HN 0.484 nan 8.240 nan 0.000 0.472 112 T N 2.262 116.784 114.554 -0.054 0.000 2.777 112 T HA 0.007 4.357 4.350 -0.001 0.000 0.266 112 T C 2.335 177.001 174.700 -0.058 0.000 1.040 112 T CA 1.117 63.178 62.100 -0.065 0.000 1.141 112 T CB -0.402 68.429 68.868 -0.061 0.000 0.868 112 T HN 0.391 nan 8.240 nan 0.000 0.444 113 A N 1.028 123.824 122.820 -0.040 0.000 2.121 113 A HA 0.238 4.558 4.320 -0.001 0.000 0.218 113 A C 2.294 179.873 177.584 -0.009 0.000 1.154 113 A CA 1.518 53.542 52.037 -0.021 0.000 0.679 113 A CB -0.972 18.014 19.000 -0.024 0.000 0.795 113 A HN 0.505 nan 8.150 nan 0.000 0.458 114 G N -0.057 108.731 108.800 -0.020 0.000 2.624 114 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.216 114 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.216 114 G C 1.490 176.405 174.900 0.024 0.000 1.274 114 G CA 0.710 45.806 45.100 -0.006 0.000 0.856 114 G HN 0.465 nan 8.290 nan 0.000 0.555 115 K N -0.247 120.147 120.400 -0.009 0.000 2.044 115 K HA -0.236 4.083 4.320 -0.001 0.000 0.224 115 K C 2.383 179.011 176.600 0.048 0.000 1.056 115 K CA 1.713 58.015 56.287 0.025 0.000 0.962 115 K CB -0.676 31.791 32.500 -0.055 0.000 0.730 115 K HN 0.201 nan 8.250 nan 0.000 0.453 116 L N 0.988 122.171 121.223 -0.066 0.000 1.963 116 L HA -0.297 4.042 4.340 -0.001 0.000 0.220 116 L C 2.331 179.272 176.870 0.117 0.000 1.076 116 L CA 2.383 57.175 54.840 -0.081 0.000 0.772 116 L CB -1.047 40.977 42.059 -0.057 0.000 0.892 116 L HN 0.300 nan 8.230 nan 0.000 0.435 117 A N -1.495 121.397 122.820 0.119 0.000 1.869 117 A HA -0.361 3.959 4.320 -0.001 0.000 0.218 117 A C 2.289 179.970 177.584 0.162 0.000 1.203 117 A CA 2.324 54.441 52.037 0.133 0.000 0.638 117 A CB -1.526 17.519 19.000 0.074 0.000 0.831 117 A HN 0.679 nan 8.150 nan 0.000 0.450 118 Y N -0.611 119.703 120.300 0.023 0.000 2.002 118 Y HA -0.321 4.228 4.550 -0.001 0.000 0.268 118 Y C 2.093 178.004 175.900 0.018 0.000 1.177 118 Y CA 2.202 60.313 58.100 0.018 0.000 1.111 118 Y CB -1.129 37.337 38.460 0.011 0.000 0.952 118 Y HN 0.370 nan 8.280 nan 0.000 0.491 119 F N -0.251 119.615 119.950 -0.140 0.000 2.085 119 F HA -0.372 4.155 4.527 -0.001 0.000 0.299 119 F C 1.957 177.552 175.800 -0.341 0.000 1.096 119 F CA 2.235 60.032 58.000 -0.338 0.000 1.227 119 F CB -1.215 37.505 39.000 -0.467 0.000 0.983 119 F HN 0.188 nan 8.300 nan 0.000 0.482 120 Y N 0.130 120.254 120.300 -0.294 0.000 2.439 120 Y HA -0.082 4.467 4.550 -0.001 0.000 0.292 120 Y C 2.489 178.252 175.900 -0.227 0.000 1.130 120 Y CA 1.469 59.321 58.100 -0.414 0.000 1.254 120 Y CB -0.692 37.585 38.460 -0.305 0.000 1.000 120 Y HN 0.130 nan 8.280 nan 0.000 0.554 121 K N 0.697 121.067 120.400 -0.049 0.000 2.062 121 K HA -0.147 4.173 4.320 -0.001 0.000 0.205 121 K C 2.009 178.537 176.600 -0.119 0.000 1.051 121 K CA 1.102 57.372 56.287 -0.028 0.000 0.941 121 K CB -0.031 32.460 32.500 -0.015 0.000 0.719 121 K HN 0.121 nan 8.250 nan 0.000 0.440 122 K N 0.356 120.570 120.400 -0.310 0.000 2.113 122 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 122 K C 1.358 177.828 176.600 -0.218 0.000 1.047 122 K CA 1.112 57.202 56.287 -0.328 0.000 0.928 122 K CB 0.049 32.251 32.500 -0.496 0.000 0.716 122 K HN 0.094 nan 8.250 nan 0.000 0.446 123 R N 0.251 120.608 120.500 -0.239 0.000 2.535 123 R HA 0.016 4.355 4.340 -0.001 0.000 0.233 123 R C 0.768 177.141 176.300 0.121 0.000 1.202 123 R CA 0.677 56.744 56.100 -0.054 0.000 1.205 123 R CB -0.591 29.655 30.300 -0.090 0.000 1.153 123 R HN 0.441 nan 8.270 nan 0.000 0.512 124 G N 0.876 109.683 108.800 0.013 0.000 2.212 124 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.267 124 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.267 124 G C -0.306 174.567 174.900 -0.046 0.000 1.002 124 G CA 0.408 45.488 45.100 -0.033 0.000 0.729 124 G HN 0.372 nan 8.290 nan 0.000 0.517 125 Y N 0.099 120.366 120.300 -0.054 0.000 2.299 125 Y HA 0.477 5.026 4.550 -0.001 0.000 0.326 125 Y C 1.034 176.919 175.900 -0.025 0.000 1.164 125 Y CA -1.009 57.076 58.100 -0.026 0.000 1.234 125 Y CB 0.909 39.359 38.460 -0.017 0.000 1.219 125 Y HN -0.111 nan 8.280 nan 0.000 0.497 126 K N 3.541 124.008 120.400 0.111 0.000 2.315 126 K HA 0.288 4.607 4.320 -0.001 0.000 0.291 126 K C -0.746 175.877 176.600 0.039 0.000 1.074 126 K CA -0.094 56.228 56.287 0.058 0.000 0.936 126 K CB 0.306 32.829 32.500 0.039 0.000 1.049 126 K HN 0.389 nan 8.250 nan 0.000 0.471 127 V N 0.778 120.687 119.914 -0.008 0.000 2.732 127 V HA 0.707 4.827 4.120 -0.001 0.000 0.310 127 V C 0.642 176.578 176.094 -0.263 0.000 1.053 127 V CA -1.070 61.170 62.300 -0.100 0.000 0.957 127 V CB 2.052 33.846 31.823 -0.047 0.000 1.018 127 V HN 0.820 nan 8.190 nan 0.000 0.452 128 G N 2.489 110.966 108.800 -0.539 0.000 2.744 128 G HA2 0.613 4.572 3.960 -0.001 0.000 0.286 128 G HA3 0.613 4.572 3.960 -0.001 0.000 0.286 128 G C -1.257 173.093 174.900 -0.917 0.000 1.497 128 G CA -0.521 43.829 45.100 -1.249 0.000 1.070 128 G HN 0.573 nan 8.290 nan 0.000 0.539 129 L N 1.774 122.777 121.223 -0.366 0.000 2.350 129 L HA 0.488 4.827 4.340 -0.001 0.000 0.275 129 L C -0.153 176.845 176.870 0.214 0.000 1.099 129 L CA -0.849 53.959 54.840 -0.052 0.000 0.808 129 L CB 1.866 43.933 42.059 0.013 0.000 1.149 129 L HN 0.171 nan 8.230 nan 0.000 0.442 130 V N 3.322 123.362 119.914 0.210 0.000 2.304 130 V HA 0.332 4.451 4.120 -0.001 0.000 0.278 130 V C 0.363 176.555 176.094 0.163 0.000 1.018 130 V CA -0.709 61.778 62.300 0.311 0.000 0.814 130 V CB 1.363 33.379 31.823 0.321 0.000 1.021 130 V HN 0.833 nan 8.190 nan 0.000 0.440 131 A N 4.189 127.090 122.820 0.135 0.000 2.444 131 A HA 0.649 4.969 4.320 -0.001 0.000 0.287 131 A C 0.823 178.460 177.584 0.088 0.000 1.195 131 A CA 0.457 52.469 52.037 -0.040 0.000 0.858 131 A CB 0.151 19.072 19.000 -0.132 0.000 1.117 131 A HN 1.371 nan 8.150 nan 0.000 0.521 132 A N 2.971 125.781 122.820 -0.018 0.000 2.795 132 A HA 0.459 4.779 4.320 -0.001 0.000 0.282 132 A C -0.042 177.537 177.584 -0.007 0.000 0.964 132 A CA -0.097 51.997 52.037 0.095 0.000 1.045 132 A CB 0.018 19.076 19.000 0.097 0.000 1.174 132 A HN 0.636 nan 8.150 nan 0.000 0.493 133 D N 0.828 121.119 120.400 -0.182 0.000 2.863 133 D HA 0.192 4.832 4.640 -0.001 0.000 0.323 133 D C 1.314 177.583 176.300 -0.052 0.000 1.286 133 D CA 0.338 54.249 54.000 -0.148 0.000 0.921 133 D CB 0.506 41.189 40.800 -0.196 0.000 1.024 133 D HN 0.267 nan 8.370 nan 0.000 0.505 134 V N 0.348 120.294 119.914 0.053 0.000 2.867 134 V HA -0.175 3.944 4.120 -0.001 0.000 0.260 134 V C 1.373 177.433 176.094 -0.057 0.000 1.099 134 V CA 1.117 63.488 62.300 0.119 0.000 1.122 134 V CB -1.338 30.418 31.823 -0.113 0.000 0.708 134 V HN 0.243 nan 8.190 nan 0.000 0.490 135 Y N 1.963 122.321 120.300 0.096 0.000 2.293 135 Y HA 0.128 4.678 4.550 -0.001 0.000 0.291 135 Y C 1.805 177.732 175.900 0.045 0.000 1.137 135 Y CA 0.474 58.604 58.100 0.051 0.000 1.202 135 Y CB -0.385 38.087 38.460 0.020 0.000 0.990 135 Y HN 0.336 nan 8.280 nan 0.000 0.537 136 R N 2.414 123.009 120.500 0.159 0.000 2.202 136 R HA 0.147 4.487 4.340 -0.001 0.000 0.334 136 R C -2.002 174.368 176.300 0.116 0.000 1.036 136 R CA -1.588 54.573 56.100 0.101 0.000 0.878 136 R CB 0.317 30.648 30.300 0.052 0.000 1.067 136 R HN 0.070 nan 8.270 nan 0.000 0.457 137 P HA -0.194 nan 4.420 nan 0.000 0.217 137 P C 0.848 178.227 177.300 0.133 0.000 1.150 137 P CA 1.228 64.399 63.100 0.118 0.000 0.832 137 P CB 0.259 31.996 31.700 0.062 0.000 0.787 138 A N -0.018 122.848 122.820 0.077 0.000 2.239 138 A HA 0.196 4.515 4.320 -0.001 0.000 0.209 138 A C 2.310 179.915 177.584 0.035 0.000 1.171 138 A CA 1.119 53.189 52.037 0.055 0.000 0.768 138 A CB -1.143 17.874 19.000 0.028 0.000 0.790 138 A HN 0.238 nan 8.150 nan 0.000 0.478 139 A N -1.151 121.680 122.820 0.018 0.000 2.014 139 A HA 0.056 4.375 4.320 -0.001 0.000 0.218 139 A C 1.901 179.370 177.584 -0.192 0.000 1.163 139 A CA 1.161 53.136 52.037 -0.103 0.000 0.652 139 A CB -0.540 18.354 19.000 -0.177 0.000 0.808 139 A HN 0.561 nan 8.150 nan 0.000 0.449 140 Y N 0.715 121.002 120.300 -0.022 0.000 2.109 140 Y HA -0.128 4.422 4.550 -0.001 0.000 0.281 140 Y C 2.091 177.978 175.900 -0.021 0.000 1.113 140 Y CA 1.421 59.504 58.100 -0.028 0.000 1.098 140 Y CB -0.403 38.029 38.460 -0.046 0.000 0.996 140 Y HN 0.273 nan 8.280 nan 0.000 0.485 141 D N 0.044 120.532 120.400 0.146 0.000 2.357 141 D HA -0.218 4.421 4.640 -0.001 0.000 0.216 141 D C 1.751 178.071 176.300 0.034 0.000 0.973 141 D CA 1.166 55.209 54.000 0.071 0.000 0.912 141 D CB -0.236 40.596 40.800 0.054 0.000 0.900 141 D HN 0.531 nan 8.370 nan 0.000 0.501 142 Q N -0.113 119.696 119.800 0.015 0.000 2.089 142 Q HA 0.037 4.377 4.340 -0.001 0.000 0.195 142 Q C 2.281 178.270 176.000 -0.018 0.000 0.963 142 Q CA 0.096 55.893 55.803 -0.010 0.000 0.834 142 Q CB 0.111 28.833 28.738 -0.027 0.000 0.906 142 Q HN 0.206 nan 8.270 nan 0.000 0.452 143 L N 0.719 121.922 121.223 -0.033 0.000 2.141 143 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 143 L C 2.002 178.878 176.870 0.010 0.000 1.094 143 L CA 0.999 55.822 54.840 -0.029 0.000 0.763 143 L CB -0.130 41.889 42.059 -0.066 0.000 0.908 143 L HN 0.386 nan 8.230 nan 0.000 0.437 144 L N -0.943 120.297 121.223 0.029 0.000 2.141 144 L HA -0.217 4.122 4.340 -0.001 0.000 0.209 144 L C 2.626 179.513 176.870 0.028 0.000 1.094 144 L CA 0.924 55.789 54.840 0.042 0.000 0.763 144 L CB -0.381 41.708 42.059 0.049 0.000 0.908 144 L HN 0.344 nan 8.230 nan 0.000 0.437 145 Q N 0.095 119.905 119.800 0.016 0.000 1.942 145 Q HA -0.212 4.127 4.340 -0.001 0.000 0.203 145 Q C 2.390 178.391 176.000 0.001 0.000 0.987 145 Q CA 1.577 57.384 55.803 0.007 0.000 0.844 145 Q CB -0.347 28.390 28.738 -0.002 0.000 0.911 145 Q HN 0.428 nan 8.270 nan 0.000 0.423 146 L N 0.164 121.381 121.223 -0.009 0.000 2.010 146 L HA -0.263 4.076 4.340 -0.001 0.000 0.219 146 L C 2.460 179.331 176.870 0.002 0.000 1.077 146 L CA 1.521 56.349 54.840 -0.019 0.000 0.773 146 L CB -1.157 40.885 42.059 -0.029 0.000 0.892 146 L HN 0.432 nan 8.230 nan 0.000 0.436 147 G N -0.110 108.702 108.800 0.020 0.000 2.513 147 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.219 147 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.219 147 G C 1.373 176.300 174.900 0.044 0.000 1.160 147 G CA 1.199 46.323 45.100 0.041 0.000 0.767 147 G HN 0.390 nan 8.290 nan 0.000 0.571 148 N N 0.180 118.902 118.700 0.037 0.000 2.309 148 N HA -0.084 4.656 4.740 -0.001 0.000 0.182 148 N C 2.201 177.727 175.510 0.027 0.000 1.018 148 N CA 1.272 54.343 53.050 0.035 0.000 0.876 148 N CB -0.224 38.281 38.487 0.029 0.000 0.972 148 N HN 0.489 nan 8.380 nan 0.000 0.434 149 Q N 1.099 120.908 119.800 0.014 0.000 2.311 149 Q HA 0.074 4.414 4.340 -0.001 0.000 0.203 149 Q C 1.496 177.502 176.000 0.010 0.000 0.954 149 Q CA 0.741 56.544 55.803 0.000 0.000 0.885 149 Q CB 0.122 28.844 28.738 -0.027 0.000 0.963 149 Q HN 0.579 nan 8.270 nan 0.000 0.471 150 I N -5.247 115.345 120.570 0.036 0.000 3.947 150 I HA 0.550 4.719 4.170 -0.001 0.000 0.327 150 I C 0.756 176.937 176.117 0.107 0.000 1.519 150 I CA 0.176 61.534 61.300 0.098 0.000 1.122 150 I CB 0.300 38.391 38.000 0.152 0.000 1.146 150 I HN 0.126 nan 8.210 nan 0.000 0.442 151 G N 1.985 110.828 108.800 0.072 0.000 2.225 151 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.267 151 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.267 151 G C -0.031 174.908 174.900 0.064 0.000 1.024 151 G CA 0.446 45.584 45.100 0.064 0.000 0.784 151 G HN 0.389 nan 8.290 nan 0.000 0.507 152 V N 0.069 120.022 119.914 0.065 0.000 2.581 152 V HA 0.423 4.542 4.120 -0.001 0.000 0.303 152 V C 0.661 176.794 176.094 0.065 0.000 1.041 152 V CA -0.891 61.439 62.300 0.051 0.000 0.907 152 V CB 1.851 33.697 31.823 0.039 0.000 0.994 152 V HN 0.452 nan 8.190 nan 0.000 0.442 153 Q N 1.853 121.700 119.800 0.079 0.000 2.352 153 Q HA 0.476 4.815 4.340 -0.001 0.000 0.260 153 Q C -0.973 175.164 176.000 0.228 0.000 0.976 153 Q CA -0.174 55.737 55.803 0.181 0.000 0.881 153 Q CB 1.562 30.486 28.738 0.310 0.000 1.235 153 Q HN 0.555 nan 8.270 nan 0.000 0.419 154 V N 2.916 123.000 119.914 0.284 0.000 2.531 154 V HA 0.218 4.337 4.120 -0.001 0.000 0.301 154 V C -1.379 174.932 176.094 0.362 0.000 1.034 154 V CA -0.832 61.645 62.300 0.295 0.000 0.865 154 V CB 1.143 33.058 31.823 0.153 0.000 0.995 154 V HN 0.643 nan 8.190 nan 0.000 0.424 155 Y N 3.806 124.307 120.300 0.336 0.000 2.356 155 Y HA 0.788 5.338 4.550 -0.001 0.000 0.334 155 Y C 0.279 176.268 175.900 0.149 0.000 0.958 155 Y CA -0.350 57.835 58.100 0.142 0.000 1.196 155 Y CB 1.343 39.745 38.460 -0.096 0.000 1.137 155 Y HN 0.738 nan 8.280 nan 0.000 0.485 156 G N 3.976 112.447 108.800 -0.549 0.000 2.672 156 G HA2 0.502 4.461 3.960 -0.001 0.000 0.292 156 G HA3 0.502 4.461 3.960 -0.001 0.000 0.292 156 G C -1.602 172.996 174.900 -0.504 0.000 1.375 156 G CA -1.005 43.898 45.100 -0.327 0.000 0.890 156 G HN 0.525 nan 8.290 nan 0.000 0.476 157 E N 1.339 121.295 120.200 -0.408 0.000 2.795 157 E HA 0.251 4.601 4.350 -0.001 0.000 0.226 157 E C -2.498 173.843 176.600 -0.432 0.000 1.088 157 E CA -1.579 54.603 56.400 -0.364 0.000 0.812 157 E CB 1.992 31.538 29.700 -0.257 0.000 1.328 157 E HN 0.202 nan 8.360 nan 0.000 0.410 158 P HA -0.179 nan 4.420 nan 0.000 0.268 158 P C 0.309 177.420 177.300 -0.315 0.000 1.171 158 P CA 0.589 63.455 63.100 -0.389 0.000 0.761 158 P CB 0.417 31.990 31.700 -0.212 0.000 0.786 159 N N -0.818 117.700 118.700 -0.303 0.000 2.282 159 N HA -0.218 4.521 4.740 -0.001 0.000 0.222 159 N C 0.043 175.435 175.510 -0.197 0.000 0.937 159 N CA 1.479 54.413 53.050 -0.195 0.000 2.775 159 N CB -1.873 36.538 38.487 -0.126 0.000 0.817 159 N HN 0.518 nan 8.380 nan 0.000 0.463 160 N N 2.268 120.833 118.700 -0.225 0.000 2.225 160 N HA -0.085 4.655 4.740 -0.001 0.000 0.257 160 N C 0.976 176.385 175.510 -0.168 0.000 1.252 160 N CA 0.846 53.791 53.050 -0.175 0.000 0.833 160 N CB 0.189 38.569 38.487 -0.177 0.000 1.068 160 N HN 0.518 nan 8.380 nan 0.000 0.468 161 Q N 0.393 120.127 119.800 -0.109 0.000 2.171 161 Q HA 0.191 4.530 4.340 -0.001 0.000 0.218 161 Q C -0.643 175.302 176.000 -0.091 0.000 0.822 161 Q CA -0.204 55.534 55.803 -0.109 0.000 0.987 161 Q CB 0.495 29.193 28.738 -0.067 0.000 1.144 161 Q HN 0.400 nan 8.270 nan 0.000 0.494 162 N N 2.727 121.390 118.700 -0.062 0.000 2.521 162 N HA 0.070 4.809 4.740 -0.001 0.000 0.236 162 N C -1.804 173.694 175.510 -0.020 0.000 1.067 162 N CA -1.187 51.845 53.050 -0.030 0.000 0.939 162 N CB 1.160 39.639 38.487 -0.013 0.000 1.201 162 N HN 0.141 nan 8.380 nan 0.000 0.511 163 P HA -0.174 nan 4.420 nan 0.000 0.210 163 P C 1.738 179.061 177.300 0.038 0.000 1.189 163 P CA 0.682 63.784 63.100 0.003 0.000 0.920 163 P CB 0.729 32.422 31.700 -0.011 0.000 0.782 164 I N 0.247 120.842 120.570 0.042 0.000 2.132 164 I HA -0.372 3.797 4.170 -0.001 0.000 0.238 164 I C 2.460 178.605 176.117 0.047 0.000 1.012 164 I CA 2.207 63.536 61.300 0.048 0.000 1.288 164 I CB -0.528 37.498 38.000 0.044 0.000 0.997 164 I HN -0.041 nan 8.210 nan 0.000 0.402 165 E N 0.548 120.771 120.200 0.037 0.000 2.048 165 E HA -0.293 4.056 4.350 -0.001 0.000 0.202 165 E C 2.110 178.751 176.600 0.068 0.000 1.021 165 E CA 2.457 58.881 56.400 0.039 0.000 0.825 165 E CB -0.329 29.386 29.700 0.025 0.000 0.756 165 E HN 0.609 nan 8.360 nan 0.000 0.454 166 I N 1.049 121.664 120.570 0.075 0.000 2.091 166 I HA -0.353 3.816 4.170 -0.001 0.000 0.239 166 I C 2.638 178.862 176.117 0.179 0.000 1.061 166 I CA 1.302 62.681 61.300 0.133 0.000 1.317 166 I CB -0.550 37.516 38.000 0.110 0.000 1.031 166 I HN 0.133 nan 8.210 nan 0.000 0.401 167 A N 0.596 123.495 122.820 0.131 0.000 1.948 167 A HA -0.317 4.002 4.320 -0.001 0.000 0.220 167 A C 2.306 179.946 177.584 0.093 0.000 1.177 167 A CA 2.440 54.551 52.037 0.124 0.000 0.636 167 A CB -0.609 18.446 19.000 0.091 0.000 0.815 167 A HN 0.398 nan 8.150 nan 0.000 0.449 168 K N -0.062 120.377 120.400 0.064 0.000 2.002 168 K HA -0.102 4.217 4.320 -0.001 0.000 0.209 168 K C 1.964 178.559 176.600 -0.007 0.000 1.048 168 K CA 1.864 58.166 56.287 0.024 0.000 0.930 168 K CB -0.214 32.297 32.500 0.017 0.000 0.714 168 K HN 0.402 nan 8.250 nan 0.000 0.438 169 K N -0.603 119.808 120.400 0.019 0.000 2.280 169 K HA -0.060 4.260 4.320 -0.001 0.000 0.202 169 K C 1.956 178.333 176.600 -0.372 0.000 1.047 169 K CA 1.094 57.337 56.287 -0.073 0.000 0.942 169 K CB -0.058 32.502 32.500 0.100 0.000 0.739 169 K HN 0.402 nan 8.250 nan 0.000 0.457 170 G N 0.656 109.383 108.800 -0.122 0.000 2.473 170 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.212 170 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.212 170 G C 1.518 176.294 174.900 -0.206 0.000 1.211 170 G CA 0.240 45.192 45.100 -0.247 0.000 0.813 170 G HN 0.046 nan 8.290 nan 0.000 0.541 171 V N 1.812 121.741 119.914 0.025 0.000 2.324 171 V HA -0.204 3.915 4.120 -0.001 0.000 0.250 171 V C 2.554 178.633 176.094 -0.026 0.000 1.060 171 V CA 2.257 64.601 62.300 0.074 0.000 1.042 171 V CB -0.458 31.401 31.823 0.060 0.000 0.650 171 V HN 0.315 nan 8.190 nan 0.000 0.450 172 D N -0.098 120.242 120.400 -0.100 0.000 2.149 172 D HA -0.137 4.502 4.640 -0.001 0.000 0.198 172 D C 2.062 178.253 176.300 -0.182 0.000 0.990 172 D CA 1.492 55.422 54.000 -0.117 0.000 0.839 172 D CB -0.083 40.646 40.800 -0.119 0.000 0.948 172 D HN 0.441 nan 8.370 nan 0.000 0.460 173 I N -0.060 120.296 120.570 -0.357 0.000 2.353 173 I HA -0.209 3.961 4.170 -0.001 0.000 0.248 173 I C 1.801 177.709 176.117 -0.348 0.000 1.119 173 I CA 0.624 61.651 61.300 -0.455 0.000 1.417 173 I CB -0.156 37.354 38.000 -0.816 0.000 1.078 173 I HN -0.139 nan 8.210 nan 0.000 0.421 174 F N -0.013 119.862 119.950 -0.124 0.000 2.661 174 F HA -0.006 4.521 4.527 -0.001 0.000 0.298 174 F C 2.053 177.830 175.800 -0.038 0.000 1.137 174 F CA 0.581 58.548 58.000 -0.054 0.000 1.454 174 F CB -0.491 38.496 39.000 -0.021 0.000 1.103 174 F HN -0.172 nan 8.300 nan 0.000 0.577 175 V N -1.132 118.844 119.914 0.103 0.000 3.471 175 V HA -0.047 4.073 4.120 -0.001 0.000 0.258 175 V C 1.992 178.095 176.094 0.015 0.000 1.192 175 V CA 0.782 63.112 62.300 0.049 0.000 1.116 175 V CB -0.117 31.713 31.823 0.013 0.000 0.792 175 V HN 0.162 nan 8.190 nan 0.000 0.459 176 K N 0.458 120.852 120.400 -0.010 0.000 1.992 176 K HA -0.005 4.314 4.320 -0.001 0.000 0.210 176 K C 1.700 178.300 176.600 0.000 0.000 1.036 176 K CA 1.061 57.332 56.287 -0.027 0.000 0.946 176 K CB -0.297 32.163 32.500 -0.067 0.000 0.742 176 K HN 0.276 nan 8.250 nan 0.000 0.442 177 N N 1.712 120.419 118.700 0.011 0.000 2.661 177 N HA -0.150 4.589 4.740 -0.001 0.000 0.196 177 N C -0.389 175.156 175.510 0.059 0.000 1.129 177 N CA 0.879 53.956 53.050 0.045 0.000 0.938 177 N CB -0.022 38.517 38.487 0.087 0.000 0.966 177 N HN 0.155 nan 8.380 nan 0.000 0.450 178 K N -1.312 119.120 120.400 0.053 0.000 3.218 178 K HA -0.158 4.161 4.320 -0.001 0.000 0.276 178 K C 0.290 176.925 176.600 0.059 0.000 1.173 178 K CA 0.429 56.741 56.287 0.042 0.000 0.812 178 K CB -1.739 30.776 32.500 0.024 0.000 1.275 178 K HN 0.220 nan 8.250 nan 0.000 0.504 179 M N 0.165 119.822 119.600 0.095 0.000 1.887 179 M HA -0.063 4.416 4.480 -0.001 0.000 0.205 179 M C 1.420 177.760 176.300 0.066 0.000 1.315 179 M CA 1.117 56.464 55.300 0.080 0.000 0.919 179 M CB 0.064 32.710 32.600 0.076 0.000 1.230 179 M HN 0.086 nan 8.290 nan 0.000 0.381 180 D N -0.846 119.601 120.400 0.077 0.000 3.099 180 D HA 0.390 5.030 4.640 -0.001 0.000 0.291 180 D C -0.232 176.182 176.300 0.189 0.000 1.209 180 D CA 0.458 54.550 54.000 0.154 0.000 1.032 180 D CB 0.599 41.519 40.800 0.199 0.000 1.324 180 D HN 0.345 nan 8.370 nan 0.000 0.440 181 I N 1.947 122.566 120.570 0.082 0.000 2.382 181 I HA 0.329 4.498 4.170 -0.001 0.000 0.286 181 I C -0.759 175.296 176.117 -0.102 0.000 1.002 181 I CA -0.420 60.860 61.300 -0.033 0.000 1.135 181 I CB 2.008 39.846 38.000 -0.269 0.000 1.288 181 I HN -0.185 nan 8.210 nan 0.000 0.448 182 I N 7.723 128.254 120.570 -0.064 0.000 2.354 182 I HA 0.397 4.567 4.170 -0.001 0.000 0.286 182 I C -0.336 175.755 176.117 -0.043 0.000 1.007 182 I CA -0.402 60.845 61.300 -0.088 0.000 1.167 182 I CB 1.351 39.358 38.000 0.013 0.000 1.320 182 I HN 0.366 nan 8.210 nan 0.000 0.458 183 I N 7.177 127.712 120.570 -0.058 0.000 2.330 183 I HA 0.299 4.468 4.170 -0.001 0.000 0.289 183 I C -0.431 175.705 176.117 0.032 0.000 1.001 183 I CA -0.761 60.535 61.300 -0.006 0.000 1.193 183 I CB 1.620 39.616 38.000 -0.007 0.000 1.345 183 I HN 0.185 nan 8.210 nan 0.000 0.461 184 V N 4.960 124.907 119.914 0.055 0.000 2.347 184 V HA 0.196 4.316 4.120 -0.001 0.000 0.280 184 V C -0.169 175.953 176.094 0.047 0.000 1.021 184 V CA -0.556 61.787 62.300 0.072 0.000 0.847 184 V CB 1.492 33.368 31.823 0.088 0.000 0.990 184 V HN 0.607 nan 8.190 nan 0.000 0.444 185 D N 4.274 124.688 120.400 0.024 0.000 2.316 185 D HA 0.474 5.114 4.640 -0.001 0.000 0.245 185 D C 0.310 176.600 176.300 -0.016 0.000 1.171 185 D CA 0.160 54.152 54.000 -0.012 0.000 0.856 185 D CB 1.355 42.122 40.800 -0.055 0.000 1.090 185 D HN 0.761 nan 8.370 nan 0.000 0.476 186 T N 0.439 114.995 114.554 0.002 0.000 2.858 186 T HA 0.895 5.244 4.350 -0.001 0.000 0.285 186 T C -0.033 174.682 174.700 0.025 0.000 1.052 186 T CA -0.311 61.802 62.100 0.021 0.000 1.009 186 T CB 1.595 70.495 68.868 0.053 0.000 1.241 186 T HN 0.317 nan 8.240 nan 0.000 0.542 187 A N -0.330 122.535 122.820 0.075 0.000 3.659 187 A HA 1.041 5.360 4.320 -0.001 0.000 0.176 187 A C 0.360 178.000 177.584 0.094 0.000 0.815 187 A CA -0.358 51.733 52.037 0.089 0.000 1.012 187 A CB 0.467 19.559 19.000 0.153 0.000 1.677 187 A HN 1.998 nan 8.150 nan 0.000 0.746 188 G N -1.294 107.568 108.800 0.103 0.000 2.657 188 G HA2 0.462 4.421 3.960 -0.001 0.000 0.303 188 G HA3 0.462 4.421 3.960 -0.001 0.000 0.303 188 G C -0.440 174.406 174.900 -0.091 0.000 1.457 188 G CA -0.524 44.590 45.100 0.024 0.000 0.982 188 G HN 0.341 nan 8.290 nan 0.000 0.583 189 R N -0.107 120.309 120.500 -0.141 0.000 2.236 189 R HA 0.079 4.419 4.340 -0.001 0.000 0.208 189 R C 0.262 176.428 176.300 -0.224 0.000 1.036 189 R CA 0.764 56.689 56.100 -0.293 0.000 1.001 189 R CB -0.157 29.989 30.300 -0.257 0.000 0.896 189 R HN 0.686 nan 8.270 nan 0.000 0.464 190 H N -2.125 116.834 119.070 -0.184 0.000 2.754 190 H HA 0.586 5.142 4.556 -0.001 0.000 0.352 190 H C 0.500 175.698 175.328 -0.216 0.000 1.213 190 H CA -0.167 55.781 56.048 -0.167 0.000 1.244 190 H CB 1.396 31.080 29.762 -0.131 0.000 1.843 190 H HN 0.098 nan 8.280 nan 0.000 0.587 191 G N -0.952 107.774 108.800 -0.124 0.000 3.075 191 G HA2 0.302 4.262 3.960 -0.001 0.000 0.253 191 G HA3 0.302 4.262 3.960 -0.001 0.000 0.253 191 G C -1.238 173.487 174.900 -0.292 0.000 1.353 191 G CA -0.661 44.271 45.100 -0.279 0.000 1.051 191 G HN 0.412 nan 8.290 nan 0.000 0.553 192 Y N 0.147 120.449 120.300 0.004 0.000 2.544 192 Y HA 0.365 4.914 4.550 -0.001 0.000 0.330 192 Y C 1.469 177.379 175.900 0.017 0.000 1.136 192 Y CA 1.330 59.434 58.100 0.006 0.000 1.417 192 Y CB 0.950 39.412 38.460 0.002 0.000 1.229 192 Y HN 0.980 nan 8.280 nan 0.000 0.532 193 G N 2.232 111.119 108.800 0.145 0.000 2.192 193 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.193 193 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.193 193 G C 0.143 175.079 174.900 0.059 0.000 0.999 193 G CA -0.176 44.982 45.100 0.097 0.000 0.659 193 G HN 0.621 nan 8.290 nan 0.000 0.503 194 E N 0.369 120.595 120.200 0.043 0.000 3.646 194 E HA 0.375 4.725 4.350 -0.001 0.000 0.211 194 E C 0.915 177.497 176.600 -0.030 0.000 1.034 194 E CA -0.373 56.040 56.400 0.022 0.000 1.341 194 E CB 0.645 30.423 29.700 0.129 0.000 1.202 194 E HN 0.331 nan 8.360 nan 0.000 0.447 195 E N 0.540 120.733 120.200 -0.012 0.000 1.997 195 E HA -0.194 4.155 4.350 -0.001 0.000 0.201 195 E C 1.732 178.303 176.600 -0.048 0.000 1.011 195 E CA 1.965 58.353 56.400 -0.021 0.000 0.847 195 E CB -0.567 29.134 29.700 0.001 0.000 0.787 195 E HN 0.141 nan 8.360 nan 0.000 0.472 196 T N 1.802 116.330 114.554 -0.045 0.000 2.572 196 T HA -0.358 3.991 4.350 -0.001 0.000 0.258 196 T C 1.749 176.397 174.700 -0.087 0.000 1.154 196 T CA 2.921 64.988 62.100 -0.056 0.000 1.157 196 T CB -0.720 68.117 68.868 -0.051 0.000 0.856 196 T HN 0.428 nan 8.240 nan 0.000 0.443 197 K N 1.297 121.611 120.400 -0.143 0.000 2.074 197 K HA -0.144 4.175 4.320 -0.001 0.000 0.209 197 K C 2.328 178.809 176.600 -0.200 0.000 1.048 197 K CA 1.661 57.808 56.287 -0.233 0.000 0.926 197 K CB -0.624 31.598 32.500 -0.464 0.000 0.713 197 K HN 0.304 nan 8.250 nan 0.000 0.444 198 L N 1.871 123.002 121.223 -0.153 0.000 1.948 198 L HA -0.120 4.219 4.340 -0.001 0.000 0.212 198 L C 2.309 179.153 176.870 -0.044 0.000 1.074 198 L CA 1.555 56.346 54.840 -0.081 0.000 0.753 198 L CB -0.727 41.290 42.059 -0.071 0.000 0.888 198 L HN 0.280 nan 8.230 nan 0.000 0.432 199 L N 0.077 121.283 121.223 -0.027 0.000 1.997 199 L HA -0.275 4.064 4.340 -0.001 0.000 0.216 199 L C 2.769 179.632 176.870 -0.013 0.000 1.074 199 L CA 1.926 56.769 54.840 0.004 0.000 0.763 199 L CB -1.217 40.849 42.059 0.012 0.000 0.890 199 L HN 0.572 nan 8.230 nan 0.000 0.434 200 E N 1.179 121.358 120.200 -0.035 0.000 2.086 200 E HA -0.337 4.012 4.350 -0.001 0.000 0.200 200 E C 1.833 178.426 176.600 -0.010 0.000 1.012 200 E CA 2.259 58.640 56.400 -0.032 0.000 0.812 200 E CB -0.323 29.348 29.700 -0.049 0.000 0.743 200 E HN 0.625 nan 8.360 nan 0.000 0.453 201 E N -0.140 120.053 120.200 -0.012 0.000 2.085 201 E HA -0.199 4.150 4.350 -0.001 0.000 0.194 201 E C 2.410 179.042 176.600 0.053 0.000 0.994 201 E CA 1.772 58.185 56.400 0.022 0.000 0.801 201 E CB -0.158 29.555 29.700 0.023 0.000 0.743 201 E HN 0.379 nan 8.360 nan 0.000 0.453 202 M N 0.383 120.014 119.600 0.051 0.000 2.149 202 M HA -0.181 4.298 4.480 -0.001 0.000 0.261 202 M C 2.325 178.685 176.300 0.100 0.000 1.064 202 M CA 1.441 56.792 55.300 0.084 0.000 1.102 202 M CB -0.217 32.435 32.600 0.087 0.000 1.369 202 M HN -0.037 nan 8.290 nan 0.000 0.408 203 K N 1.183 121.616 120.400 0.055 0.000 2.049 203 K HA -0.264 4.056 4.320 -0.001 0.000 0.219 203 K C 1.704 178.380 176.600 0.127 0.000 1.056 203 K CA 2.392 58.714 56.287 0.060 0.000 0.946 203 K CB -0.269 32.241 32.500 0.018 0.000 0.723 203 K HN 0.599 nan 8.250 nan 0.000 0.453 204 E N -0.365 119.893 120.200 0.097 0.000 2.516 204 E HA -0.162 4.187 4.350 -0.001 0.000 0.199 204 E C 1.323 177.988 176.600 0.109 0.000 1.069 204 E CA 0.827 57.284 56.400 0.096 0.000 0.876 204 E CB -0.025 29.717 29.700 0.070 0.000 0.843 204 E HN 0.427 nan 8.360 nan 0.000 0.530 205 M N -0.634 119.047 119.600 0.136 0.000 2.337 205 M HA 0.121 4.600 4.480 -0.001 0.000 0.256 205 M C 1.127 177.520 176.300 0.155 0.000 1.075 205 M CA -0.005 55.369 55.300 0.124 0.000 1.024 205 M CB 0.305 32.975 32.600 0.116 0.000 1.429 205 M HN 0.124 nan 8.290 nan 0.000 0.497 206 Y N 1.382 121.712 120.300 0.050 0.000 2.190 206 Y HA -0.159 4.390 4.550 -0.001 0.000 0.290 206 Y C 2.154 178.077 175.900 0.039 0.000 1.115 206 Y CA 2.069 60.200 58.100 0.051 0.000 1.107 206 Y CB -0.157 38.334 38.460 0.052 0.000 1.033 206 Y HN 0.208 nan 8.280 nan 0.000 0.502 207 D N 0.141 120.680 120.400 0.232 0.000 2.157 207 D HA -0.216 4.423 4.640 -0.001 0.000 0.191 207 D C 2.093 178.386 176.300 -0.012 0.000 1.004 207 D CA 2.190 56.247 54.000 0.095 0.000 0.854 207 D CB -0.509 40.368 40.800 0.127 0.000 0.936 207 D HN 0.276 nan 8.370 nan 0.000 0.446 208 V N 0.330 120.253 119.914 0.015 0.000 2.332 208 V HA -0.220 3.900 4.120 -0.001 0.000 0.248 208 V C 2.619 178.693 176.094 -0.033 0.000 1.055 208 V CA 1.648 63.947 62.300 -0.000 0.000 1.038 208 V CB -0.426 31.411 31.823 0.023 0.000 0.651 208 V HN 0.328 nan 8.190 nan 0.000 0.450 209 L N -1.310 119.878 121.223 -0.057 0.000 2.477 209 L HA 0.141 4.481 4.340 -0.001 0.000 0.220 209 L C 0.961 177.739 176.870 -0.154 0.000 1.106 209 L CA 0.079 54.875 54.840 -0.074 0.000 0.851 209 L CB -0.414 41.625 42.059 -0.035 0.000 0.994 209 L HN 0.232 nan 8.230 nan 0.000 0.462 210 K N 1.173 121.403 120.400 -0.283 0.000 3.834 210 K HA -0.164 4.155 4.320 -0.001 0.000 0.276 210 K C -2.130 174.298 176.600 -0.286 0.000 0.850 210 K CA -0.188 55.869 56.287 -0.382 0.000 0.704 210 K CB -1.302 31.078 32.500 -0.201 0.000 1.644 210 K HN 0.291 nan 8.250 nan 0.000 0.440 211 P HA -0.008 nan 4.420 nan 0.000 0.272 211 P C 0.038 177.306 177.300 -0.053 0.000 1.223 211 P CA -0.027 63.003 63.100 -0.116 0.000 0.784 211 P CB 0.668 32.337 31.700 -0.051 0.000 0.923 212 D N 0.101 120.516 120.400 0.024 0.000 2.289 212 D HA 0.003 4.642 4.640 -0.001 0.000 0.207 212 D C -0.240 176.135 176.300 0.124 0.000 0.966 212 D CA 1.272 55.315 54.000 0.072 0.000 0.868 212 D CB 0.404 41.268 40.800 0.108 0.000 0.943 212 D HN 0.436 nan 8.370 nan 0.000 0.514 213 D N -0.028 120.453 120.400 0.136 0.000 2.947 213 D HA 0.260 4.900 4.640 -0.001 0.000 0.224 213 D C -0.735 175.681 176.300 0.194 0.000 1.230 213 D CA -0.442 53.659 54.000 0.168 0.000 0.871 213 D CB 3.101 43.996 40.800 0.158 0.000 1.671 213 D HN -0.295 nan 8.370 nan 0.000 0.507 214 V N 2.219 122.284 119.914 0.253 0.000 2.555 214 V HA 0.537 4.656 4.120 -0.001 0.000 0.302 214 V C 0.008 176.280 176.094 0.296 0.000 1.038 214 V CA -0.643 61.837 62.300 0.299 0.000 0.887 214 V CB 1.868 33.944 31.823 0.422 0.000 0.991 214 V HN 0.420 nan 8.190 nan 0.000 0.434 215 I N 5.410 126.089 120.570 0.182 0.000 2.439 215 I HA 0.316 4.486 4.170 -0.001 0.000 0.283 215 I C -0.734 175.340 176.117 -0.072 0.000 1.023 215 I CA -0.684 60.681 61.300 0.110 0.000 1.100 215 I CB 1.770 39.847 38.000 0.127 0.000 1.238 215 I HN 0.417 nan 8.210 nan 0.000 0.445 216 L N 8.640 129.698 121.223 -0.276 0.000 2.361 216 L HA 0.316 4.655 4.340 -0.001 0.000 0.278 216 L C -0.395 176.360 176.870 -0.192 0.000 1.113 216 L CA 0.201 54.768 54.840 -0.454 0.000 0.849 216 L CB 1.051 42.568 42.059 -0.903 0.000 1.155 216 L HN 0.309 nan 8.230 nan 0.000 0.452 217 V N 7.646 127.478 119.914 -0.136 0.000 2.348 217 V HA 0.373 4.493 4.120 -0.001 0.000 0.270 217 V C 0.420 176.488 176.094 -0.044 0.000 1.037 217 V CA -0.260 61.999 62.300 -0.068 0.000 0.872 217 V CB 0.693 32.486 31.823 -0.050 0.000 1.002 217 V HN 0.618 nan 8.190 nan 0.000 0.464 218 I N 3.657 124.205 120.570 -0.037 0.000 2.493 218 I HA 0.395 4.564 4.170 -0.001 0.000 0.298 218 I C -0.083 176.022 176.117 -0.020 0.000 0.998 218 I CA -0.593 60.706 61.300 -0.003 0.000 1.137 218 I CB 1.972 39.953 38.000 -0.032 0.000 1.310 218 I HN 0.487 nan 8.210 nan 0.000 0.445 219 D N 4.486 124.893 120.400 0.011 0.000 2.295 219 D HA 0.209 4.848 4.640 -0.001 0.000 0.248 219 D C 0.756 177.021 176.300 -0.058 0.000 1.154 219 D CA -0.190 53.802 54.000 -0.013 0.000 0.857 219 D CB 1.978 42.793 40.800 0.024 0.000 1.117 219 D HN 0.680 nan 8.370 nan 0.000 0.468 220 A N 3.058 125.836 122.820 -0.070 0.000 2.225 220 A HA -0.131 4.188 4.320 -0.001 0.000 0.215 220 A C 1.737 179.277 177.584 -0.073 0.000 1.164 220 A CA 1.315 53.298 52.037 -0.089 0.000 0.710 220 A CB -0.376 18.569 19.000 -0.091 0.000 0.780 220 A HN 0.546 nan 8.150 nan 0.000 0.473 221 S N -1.321 114.345 115.700 -0.056 0.000 2.631 221 S HA 0.136 4.605 4.470 -0.001 0.000 0.217 221 S C 1.156 175.718 174.600 -0.063 0.000 0.958 221 S CA 0.410 58.584 58.200 -0.044 0.000 0.920 221 S CB -0.269 62.918 63.200 -0.021 0.000 0.776 221 S HN 0.340 nan 8.310 nan 0.000 0.517 222 I N 2.057 122.556 120.570 -0.119 0.000 3.728 222 I HA 0.322 4.492 4.170 -0.001 0.000 0.307 222 I C 1.296 177.317 176.117 -0.161 0.000 1.276 222 I CA 0.432 61.613 61.300 -0.198 0.000 1.285 222 I CB -0.728 36.987 38.000 -0.476 0.000 1.038 222 I HN 0.527 nan 8.210 nan 0.000 0.445 223 G N 1.010 109.744 108.800 -0.109 0.000 2.633 223 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.263 223 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.263 223 G C 0.724 175.583 174.900 -0.069 0.000 1.310 223 G CA 0.413 45.472 45.100 -0.068 0.000 0.914 223 G HN 0.641 nan 8.290 nan 0.000 0.569 224 Q N -0.209 119.575 119.800 -0.027 0.000 2.449 224 Q HA -0.090 4.249 4.340 -0.001 0.000 0.214 224 Q C 2.084 178.097 176.000 0.021 0.000 0.986 224 Q CA 1.886 57.691 55.803 0.004 0.000 0.893 224 Q CB -0.258 28.480 28.738 0.001 0.000 0.940 224 Q HN 0.723 nan 8.270 nan 0.000 0.477 225 K N 0.576 120.953 120.400 -0.039 0.000 2.280 225 K HA -0.030 4.290 4.320 -0.001 0.000 0.202 225 K C 1.948 178.483 176.600 -0.108 0.000 1.047 225 K CA 0.833 57.097 56.287 -0.039 0.000 0.942 225 K CB -0.108 32.345 32.500 -0.079 0.000 0.739 225 K HN 0.360 nan 8.250 nan 0.000 0.457 226 A N 0.885 123.576 122.820 -0.216 0.000 2.225 226 A HA -0.189 4.131 4.320 -0.001 0.000 0.215 226 A C 1.730 179.284 177.584 -0.050 0.000 1.164 226 A CA 0.798 52.668 52.037 -0.278 0.000 0.710 226 A CB -0.605 18.252 19.000 -0.239 0.000 0.780 226 A HN 0.420 nan 8.150 nan 0.000 0.473 227 Y N 1.192 121.461 120.300 -0.052 0.000 2.006 227 Y HA -0.310 4.239 4.550 -0.001 0.000 0.266 227 Y C 1.995 177.926 175.900 0.053 0.000 1.133 227 Y CA 2.189 60.297 58.100 0.013 0.000 1.098 227 Y CB -0.529 37.936 38.460 0.008 0.000 0.969 227 Y HN 0.373 nan 8.280 nan 0.000 0.482 228 D N 0.255 120.474 120.400 -0.301 0.000 2.177 228 D HA -0.259 4.381 4.640 -0.001 0.000 0.189 228 D C 2.278 178.454 176.300 -0.207 0.000 1.002 228 D CA 2.052 55.872 54.000 -0.300 0.000 0.845 228 D CB -0.847 39.958 40.800 0.009 0.000 0.960 228 D HN 0.424 nan 8.370 nan 0.000 0.447 229 L N 0.892 122.099 121.223 -0.027 0.000 2.051 229 L HA -0.234 4.105 4.340 -0.001 0.000 0.214 229 L C 2.116 178.972 176.870 -0.024 0.000 1.076 229 L CA 2.389 57.244 54.840 0.024 0.000 0.758 229 L CB -1.046 41.112 42.059 0.165 0.000 0.890 229 L HN 0.047 nan 8.230 nan 0.000 0.433 230 A N -1.136 121.649 122.820 -0.059 0.000 1.829 230 A HA -0.247 4.072 4.320 -0.001 0.000 0.216 230 A C 2.308 179.911 177.584 0.031 0.000 1.207 230 A CA 2.516 54.554 52.037 0.002 0.000 0.622 230 A CB -1.400 17.668 19.000 0.113 0.000 0.846 230 A HN 0.559 nan 8.150 nan 0.000 0.447 231 S N -0.268 115.392 115.700 -0.066 0.000 2.401 231 S HA -0.307 4.162 4.470 -0.001 0.000 0.236 231 S C 2.050 176.642 174.600 -0.013 0.000 1.058 231 S CA 1.939 60.129 58.200 -0.017 0.000 1.151 231 S CB -0.552 62.531 63.200 -0.194 0.000 1.049 231 S HN 0.568 nan 8.310 nan 0.000 0.432 232 R N -0.259 120.201 120.500 -0.065 0.000 2.113 232 R HA -0.169 4.171 4.340 -0.001 0.000 0.244 232 R C 2.170 178.437 176.300 -0.055 0.000 1.142 232 R CA 1.899 57.972 56.100 -0.045 0.000 0.953 232 R CB -0.663 29.616 30.300 -0.035 0.000 0.860 232 R HN 0.467 nan 8.270 nan 0.000 0.438 233 F N 1.396 121.230 119.950 -0.192 0.000 2.075 233 F HA -0.225 4.302 4.527 -0.001 0.000 0.297 233 F C 2.373 178.013 175.800 -0.267 0.000 1.113 233 F CA 1.666 59.514 58.000 -0.254 0.000 1.218 233 F CB -0.374 38.424 39.000 -0.337 0.000 0.984 233 F HN 0.066 nan 8.300 nan 0.000 0.472 234 H N 0.070 119.021 119.070 -0.198 0.000 2.457 234 H HA -0.151 4.404 4.556 -0.001 0.000 0.297 234 H C 2.173 177.340 175.328 -0.269 0.000 1.092 234 H CA 1.789 57.673 56.048 -0.274 0.000 1.309 234 H CB -0.519 29.211 29.762 -0.054 0.000 1.382 234 H HN 0.522 nan 8.280 nan 0.000 0.535 235 Q N 0.248 119.978 119.800 -0.117 0.000 2.008 235 Q HA 0.034 4.373 4.340 -0.001 0.000 0.196 235 Q C 2.578 178.473 176.000 -0.175 0.000 0.973 235 Q CA 0.817 56.559 55.803 -0.102 0.000 0.826 235 Q CB -0.116 28.587 28.738 -0.059 0.000 0.894 235 Q HN 0.393 nan 8.270 nan 0.000 0.439 236 A N 0.891 123.577 122.820 -0.224 0.000 2.225 236 A HA -0.179 4.140 4.320 -0.001 0.000 0.222 236 A C 0.924 178.330 177.584 -0.295 0.000 1.170 236 A CA 1.524 53.415 52.037 -0.243 0.000 0.672 236 A CB -0.472 18.379 19.000 -0.249 0.000 0.802 236 A HN 0.409 nan 8.150 nan 0.000 0.481 237 S N -3.584 111.924 115.700 -0.320 0.000 2.567 237 S HA 0.568 5.037 4.470 -0.001 0.000 0.270 237 S C -2.668 171.836 174.600 -0.160 0.000 1.152 237 S CA -0.243 57.804 58.200 -0.254 0.000 0.835 237 S CB 1.591 64.594 63.200 -0.327 0.000 1.115 237 S HN -0.011 nan 8.310 nan 0.000 0.459 238 P HA 0.315 nan 4.420 nan 0.000 0.267 238 P C 0.665 177.974 177.300 0.015 0.000 1.289 238 P CA 0.120 63.208 63.100 -0.019 0.000 0.866 238 P CB -0.246 31.456 31.700 0.004 0.000 1.309 239 I N -3.347 117.237 120.570 0.023 0.000 3.283 239 I HA 0.596 4.765 4.170 -0.001 0.000 0.342 239 I C -0.197 175.979 176.117 0.099 0.000 1.510 239 I CA -0.880 60.471 61.300 0.085 0.000 1.006 239 I CB 0.753 38.840 38.000 0.145 0.000 1.596 239 I HN -0.301 nan 8.210 nan 0.000 0.509 240 G N 1.093 109.914 108.800 0.036 0.000 2.400 240 G HA2 0.714 4.674 3.960 -0.001 0.000 0.333 240 G HA3 0.714 4.674 3.960 -0.001 0.000 0.333 240 G C -0.650 174.425 174.900 0.291 0.000 1.143 240 G CA -0.392 44.770 45.100 0.102 0.000 0.914 240 G HN 0.499 nan 8.290 nan 0.000 0.480 241 S N -0.839 115.124 115.700 0.438 0.000 2.596 241 S HA 0.789 5.259 4.470 -0.001 0.000 0.270 241 S C -1.265 173.526 174.600 0.318 0.000 1.155 241 S CA -0.768 57.629 58.200 0.329 0.000 0.827 241 S CB 2.063 65.392 63.200 0.215 0.000 1.130 241 S HN 0.754 nan 8.310 nan 0.000 0.467 242 V N 1.061 121.108 119.914 0.222 0.000 3.007 242 V HA 0.624 4.743 4.120 -0.001 0.000 0.311 242 V C -1.018 175.112 176.094 0.060 0.000 1.120 242 V CA -0.781 61.590 62.300 0.119 0.000 0.980 242 V CB 1.916 33.820 31.823 0.136 0.000 1.033 242 V HN 0.933 nan 8.190 nan 0.000 0.429 243 I N 3.888 124.474 120.570 0.025 0.000 2.569 243 I HA 0.511 4.681 4.170 -0.001 0.000 0.296 243 I C -1.181 174.903 176.117 -0.056 0.000 1.028 243 I CA -0.717 60.597 61.300 0.024 0.000 1.082 243 I CB 2.102 40.138 38.000 0.060 0.000 1.264 243 I HN 0.280 nan 8.210 nan 0.000 0.429 244 I N 4.433 124.938 120.570 -0.109 0.000 2.382 244 I HA 0.305 4.474 4.170 -0.001 0.000 0.286 244 I C 0.325 176.375 176.117 -0.112 0.000 1.002 244 I CA -0.336 60.873 61.300 -0.152 0.000 1.135 244 I CB 1.265 39.094 38.000 -0.285 0.000 1.288 244 I HN 0.582 nan 8.210 nan 0.000 0.448 245 T N 1.950 116.455 114.554 -0.081 0.000 2.945 245 T HA 0.506 4.855 4.350 -0.001 0.000 0.286 245 T C 0.240 174.907 174.700 -0.054 0.000 1.025 245 T CA -0.684 61.380 62.100 -0.060 0.000 1.039 245 T CB 1.788 70.629 68.868 -0.045 0.000 1.068 245 T HN 0.602 nan 8.240 nan 0.000 0.497 246 K N 0.723 121.098 120.400 -0.041 0.000 3.117 246 K HA -0.147 4.172 4.320 -0.001 0.000 0.269 246 K C 1.121 177.701 176.600 -0.032 0.000 1.098 246 K CA 0.500 56.769 56.287 -0.030 0.000 0.785 246 K CB -1.312 31.172 32.500 -0.026 0.000 1.242 246 K HN 0.613 nan 8.250 nan 0.000 0.491 247 M N -0.173 119.405 119.600 -0.037 0.000 2.460 247 M HA -0.093 4.386 4.480 -0.001 0.000 0.263 247 M C 0.583 176.883 176.300 0.000 0.000 1.071 247 M CA 1.440 56.720 55.300 -0.032 0.000 1.096 247 M CB -0.244 32.334 32.600 -0.036 0.000 1.408 247 M HN 0.085 nan 8.290 nan 0.000 0.463 248 D N 0.226 120.629 120.400 0.004 0.000 2.460 248 D HA 0.265 4.904 4.640 -0.001 0.000 0.229 248 D C 1.189 177.491 176.300 0.004 0.000 1.170 248 D CA 0.200 54.207 54.000 0.012 0.000 0.827 248 D CB -0.024 40.786 40.800 0.016 0.000 0.973 248 D HN 0.377 nan 8.370 nan 0.000 0.496 249 G N -0.341 108.457 108.800 -0.003 0.000 4.299 249 G HA2 0.213 4.172 3.960 -0.001 0.000 0.290 249 G HA3 0.213 4.172 3.960 -0.001 0.000 0.290 249 G C -0.013 174.884 174.900 -0.005 0.000 1.019 249 G CA -0.285 44.813 45.100 -0.004 0.000 0.790 249 G HN 0.094 nan 8.290 nan 0.000 0.452 250 T N -0.911 113.640 114.554 -0.005 0.000 3.047 250 T HA 0.488 4.838 4.350 -0.001 0.000 0.340 250 T C 0.385 175.085 174.700 0.000 0.000 1.421 250 T CA 0.117 62.214 62.100 -0.006 0.000 1.090 250 T CB 1.613 70.472 68.868 -0.016 0.000 1.292 250 T HN 0.267 nan 8.240 nan 0.000 0.480 251 A N 0.874 123.696 122.820 0.003 0.000 2.302 251 A HA 0.200 4.519 4.320 -0.001 0.000 0.219 251 A C 1.341 178.932 177.584 0.012 0.000 1.243 251 A CA 0.167 52.211 52.037 0.012 0.000 0.856 251 A CB -0.377 18.630 19.000 0.012 0.000 0.893 251 A HN 0.708 nan 8.150 nan 0.000 0.491 252 K N -0.455 119.944 120.400 -0.001 0.000 2.387 252 K HA 0.112 4.432 4.320 -0.001 0.000 0.198 252 K C 1.756 178.347 176.600 -0.015 0.000 1.022 252 K CA 0.374 56.658 56.287 -0.006 0.000 1.128 252 K CB 0.238 32.727 32.500 -0.020 0.000 0.853 252 K HN 0.381 nan 8.250 nan 0.000 0.523 253 G N 1.665 110.454 108.800 -0.018 0.000 2.503 253 G HA2 -0.289 3.670 3.960 -0.001 0.000 0.221 253 G HA3 -0.289 3.670 3.960 -0.001 0.000 0.221 253 G C 1.413 176.270 174.900 -0.071 0.000 1.131 253 G CA 1.238 46.305 45.100 -0.056 0.000 0.756 253 G HN 0.434 nan 8.290 nan 0.000 0.572 254 G N 0.474 109.287 108.800 0.021 0.000 2.421 254 G HA2 0.143 4.102 3.960 -0.001 0.000 0.217 254 G HA3 0.143 4.102 3.960 -0.001 0.000 0.217 254 G C 1.706 176.692 174.900 0.142 0.000 1.143 254 G CA 1.265 46.447 45.100 0.137 0.000 0.784 254 G HN 0.586 nan 8.290 nan 0.000 0.541 255 G N 1.242 110.080 108.800 0.063 0.000 2.433 255 G HA2 0.048 4.007 3.960 -0.001 0.000 0.216 255 G HA3 0.048 4.007 3.960 -0.001 0.000 0.216 255 G C 2.068 176.979 174.900 0.019 0.000 1.186 255 G CA 1.574 46.699 45.100 0.041 0.000 0.779 255 G HN 0.580 nan 8.290 nan 0.000 0.543 256 A N 0.412 123.212 122.820 -0.033 0.000 1.865 256 A HA 0.015 4.335 4.320 -0.001 0.000 0.217 256 A C 2.403 179.950 177.584 -0.063 0.000 1.191 256 A CA 1.697 53.692 52.037 -0.070 0.000 0.623 256 A CB -0.595 18.332 19.000 -0.120 0.000 0.826 256 A HN 0.290 nan 8.150 nan 0.000 0.444 257 L N 0.731 121.889 121.223 -0.108 0.000 1.970 257 L HA -0.186 4.153 4.340 -0.001 0.000 0.212 257 L C 3.111 180.051 176.870 0.118 0.000 1.071 257 L CA 2.684 57.446 54.840 -0.129 0.000 0.751 257 L CB -1.027 40.803 42.059 -0.382 0.000 0.889 257 L HN 0.608 nan 8.230 nan 0.000 0.432 258 S N -0.967 114.897 115.700 0.274 0.000 2.400 258 S HA -0.195 4.275 4.470 -0.001 0.000 0.232 258 S C 2.023 176.702 174.600 0.132 0.000 1.025 258 S CA 1.003 59.352 58.200 0.248 0.000 0.993 258 S CB -0.745 62.575 63.200 0.201 0.000 0.808 258 S HN 0.380 nan 8.310 nan 0.000 0.478 259 A N 1.871 124.758 122.820 0.112 0.000 1.832 259 A HA 0.147 4.466 4.320 -0.001 0.000 0.214 259 A C 2.449 180.150 177.584 0.195 0.000 1.204 259 A CA 1.380 53.506 52.037 0.148 0.000 0.606 259 A CB -1.319 17.772 19.000 0.151 0.000 0.849 259 A HN 0.408 nan 8.150 nan 0.000 0.445 260 V N -0.029 119.959 119.914 0.124 0.000 2.231 260 V HA -0.310 3.809 4.120 -0.001 0.000 0.250 260 V C 2.593 178.725 176.094 0.064 0.000 1.058 260 V CA 2.330 64.693 62.300 0.104 0.000 1.022 260 V CB -0.992 30.854 31.823 0.039 0.000 0.640 260 V HN 0.360 nan 8.190 nan 0.000 0.445 261 V N 0.158 120.100 119.914 0.047 0.000 2.380 261 V HA -0.332 3.787 4.120 -0.001 0.000 0.251 261 V C 2.664 178.788 176.094 0.051 0.000 1.063 261 V CA 2.057 64.383 62.300 0.044 0.000 1.055 261 V CB -1.221 30.667 31.823 0.108 0.000 0.657 261 V HN 0.617 nan 8.190 nan 0.000 0.455 262 A N 0.532 123.406 122.820 0.090 0.000 1.978 262 A HA -0.258 4.061 4.320 -0.001 0.000 0.220 262 A C 2.443 180.093 177.584 0.110 0.000 1.170 262 A CA 2.463 54.557 52.037 0.096 0.000 0.636 262 A CB -0.890 18.179 19.000 0.114 0.000 0.810 262 A HN 0.680 nan 8.150 nan 0.000 0.448 263 T N -4.502 110.123 114.554 0.117 0.000 3.085 263 T HA 0.334 4.683 4.350 -0.001 0.000 0.263 263 T C 1.562 176.244 174.700 -0.029 0.000 1.127 263 T CA 1.232 63.382 62.100 0.084 0.000 1.103 263 T CB -0.141 68.792 68.868 0.108 0.000 0.921 263 T HN 1.737 nan 8.240 nan 0.000 0.510 264 G N 1.193 109.957 108.800 -0.060 0.000 2.217 264 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.246 264 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.246 264 G C 0.556 175.346 174.900 -0.184 0.000 0.990 264 G CA 0.046 45.097 45.100 -0.081 0.000 0.627 264 G HN 1.264 nan 8.290 nan 0.000 0.522 265 A N -0.274 122.286 122.820 -0.433 0.000 2.641 265 A HA 0.427 4.746 4.320 -0.001 0.000 0.239 265 A C 0.840 178.281 177.584 -0.238 0.000 1.123 265 A CA 1.798 53.411 52.037 -0.706 0.000 0.822 265 A CB 0.040 18.286 19.000 -1.257 0.000 1.050 265 A HN 1.069 nan 8.150 nan 0.000 0.520 266 T N 1.759 116.247 114.554 -0.110 0.000 3.042 266 T HA 0.393 4.742 4.350 -0.001 0.000 0.356 266 T C 0.053 174.765 174.700 0.021 0.000 1.233 266 T CA 0.036 62.132 62.100 -0.006 0.000 1.038 266 T CB -0.182 68.704 68.868 0.031 0.000 1.089 266 T HN 0.412 nan 8.240 nan 0.000 0.531 267 I N 3.872 124.439 120.570 -0.005 0.000 2.357 267 I HA 0.098 4.267 4.170 -0.001 0.000 0.300 267 I C 1.693 177.797 176.117 -0.023 0.000 1.159 267 I CA -0.080 61.180 61.300 -0.065 0.000 1.339 267 I CB 0.465 38.281 38.000 -0.308 0.000 1.458 267 I HN 0.559 nan 8.210 nan 0.000 0.577 268 K N 5.343 125.707 120.400 -0.060 0.000 2.103 268 K HA -0.007 4.312 4.320 -0.001 0.000 0.204 268 K C -0.013 176.290 176.600 -0.495 0.000 1.052 268 K CA 1.224 57.360 56.287 -0.252 0.000 0.945 268 K CB 0.361 32.701 32.500 -0.267 0.000 0.722 268 K HN 0.277 nan 8.250 nan 0.000 0.443 269 F N -0.471 119.458 119.950 -0.036 0.000 2.640 269 F HA 0.510 5.036 4.527 -0.001 0.000 0.324 269 F C -0.542 175.196 175.800 -0.102 0.000 1.077 269 F CA -1.071 56.880 58.000 -0.082 0.000 0.965 269 F CB 1.630 40.551 39.000 -0.132 0.000 1.351 269 F HN -0.232 nan 8.300 nan 0.000 0.487 270 I N 0.701 121.355 120.570 0.141 0.000 2.610 270 I HA 0.587 4.756 4.170 -0.001 0.000 0.289 270 I C -0.589 175.532 176.117 0.007 0.000 1.163 270 I CA -0.376 60.918 61.300 -0.011 0.000 1.044 270 I CB 1.532 39.506 38.000 -0.042 0.000 1.251 270 I HN 0.639 nan 8.210 nan 0.000 0.424 271 G N 3.784 112.564 108.800 -0.033 0.000 2.370 271 G HA2 0.404 4.363 3.960 -0.001 0.000 0.272 271 G HA3 0.404 4.363 3.960 -0.001 0.000 0.272 271 G C 0.594 175.485 174.900 -0.015 0.000 1.208 271 G CA 0.331 45.413 45.100 -0.030 0.000 0.856 271 G HN 0.741 nan 8.290 nan 0.000 0.500 272 T N 0.982 115.536 114.554 -0.000 0.000 3.146 272 T HA 0.373 4.722 4.350 -0.001 0.000 0.235 272 T C 1.476 176.178 174.700 0.004 0.000 0.985 272 T CA 0.786 62.895 62.100 0.016 0.000 1.265 272 T CB -0.156 68.733 68.868 0.035 0.000 0.946 272 T HN 0.673 nan 8.240 nan 0.000 0.418 273 G N 0.037 108.836 108.800 -0.002 0.000 2.940 273 G HA2 0.551 4.510 3.960 -0.001 0.000 0.164 273 G HA3 0.551 4.510 3.960 -0.001 0.000 0.164 273 G C -0.074 174.814 174.900 -0.019 0.000 1.326 273 G CA -0.417 44.679 45.100 -0.008 0.000 1.020 273 G HN 0.413 nan 8.290 nan 0.000 0.586 274 E N -0.765 119.421 120.200 -0.022 0.000 2.601 274 E HA 0.154 4.504 4.350 -0.001 0.000 0.219 274 E C -0.064 176.510 176.600 -0.043 0.000 0.964 274 E CA -0.045 56.336 56.400 -0.031 0.000 1.050 274 E CB 0.731 30.416 29.700 -0.025 0.000 1.068 274 E HN 0.203 nan 8.360 nan 0.000 0.496 275 K N 0.611 120.985 120.400 -0.043 0.000 2.098 275 K HA 0.195 4.514 4.320 -0.001 0.000 0.261 275 K C 0.829 177.372 176.600 -0.095 0.000 0.987 275 K CA -0.445 55.803 56.287 -0.064 0.000 0.916 275 K CB 1.610 34.083 32.500 -0.045 0.000 1.039 275 K HN -0.121 nan 8.250 nan 0.000 0.455 276 I N 2.542 123.007 120.570 -0.174 0.000 2.113 276 I HA -0.344 3.825 4.170 -0.001 0.000 0.242 276 I C 1.790 177.782 176.117 -0.209 0.000 1.064 276 I CA 2.020 63.144 61.300 -0.292 0.000 1.320 276 I CB -0.169 37.472 38.000 -0.598 0.000 1.028 276 I HN 0.818 nan 8.210 nan 0.000 0.406 277 D N -0.082 120.248 120.400 -0.118 0.000 2.348 277 D HA -0.170 4.470 4.640 -0.001 0.000 0.216 277 D C 0.554 176.948 176.300 0.156 0.000 0.970 277 D CA 0.330 54.500 54.000 0.282 0.000 0.889 277 D CB -0.734 40.340 40.800 0.456 0.000 0.912 277 D HN 0.500 nan 8.370 nan 0.000 0.524 278 E N 0.311 120.542 120.200 0.051 0.000 1.774 278 E HA 0.253 4.602 4.350 -0.001 0.000 0.265 278 E C -0.748 175.850 176.600 -0.003 0.000 1.207 278 E CA -0.158 56.257 56.400 0.025 0.000 1.054 278 E CB 0.035 29.739 29.700 0.006 0.000 1.074 278 E HN 0.162 nan 8.360 nan 0.000 0.433 279 L N 2.346 123.559 121.223 -0.017 0.000 2.611 279 L HA 0.232 4.571 4.340 -0.001 0.000 0.263 279 L C -1.195 175.631 176.870 -0.073 0.000 0.969 279 L CA -0.217 54.575 54.840 -0.079 0.000 0.894 279 L CB 1.605 43.535 42.059 -0.216 0.000 1.229 279 L HN 0.114 nan 8.230 nan 0.000 0.416 280 E N 2.156 122.365 120.200 0.015 0.000 2.222 280 E HA 0.576 4.926 4.350 -0.001 0.000 0.272 280 E C -0.404 176.227 176.600 0.051 0.000 0.982 280 E CA -0.937 55.475 56.400 0.019 0.000 0.842 280 E CB 1.278 31.007 29.700 0.048 0.000 1.144 280 E HN 0.525 nan 8.360 nan 0.000 0.397 281 T N 1.365 115.884 114.554 -0.058 0.000 2.855 281 T HA 0.073 4.422 4.350 -0.001 0.000 0.314 281 T C -0.683 173.991 174.700 -0.043 0.000 1.077 281 T CA 0.208 62.211 62.100 -0.162 0.000 1.095 281 T CB 0.141 68.909 68.868 -0.167 0.000 0.987 281 T HN 0.287 nan 8.240 nan 0.000 0.546 282 F N 2.571 122.404 119.950 -0.195 0.000 2.460 282 F HA 0.437 4.963 4.527 -0.001 0.000 0.341 282 F C -0.144 175.598 175.800 -0.098 0.000 1.130 282 F CA -0.891 57.029 58.000 -0.134 0.000 0.962 282 F CB 0.939 39.835 39.000 -0.174 0.000 1.171 282 F HN 0.579 nan 8.300 nan 0.000 0.436 283 N N 5.301 123.505 118.700 -0.825 0.000 2.690 283 N HA 0.414 5.153 4.740 -0.001 0.000 0.255 283 N C 0.684 175.830 175.510 -0.606 0.000 1.195 283 N CA 0.191 52.923 53.050 -0.531 0.000 0.790 283 N CB 1.183 39.524 38.487 -0.243 0.000 1.216 283 N HN 0.834 nan 8.380 nan 0.000 0.528 284 A N 3.868 126.285 122.820 -0.671 0.000 1.900 284 A HA -0.406 3.914 4.320 -0.001 0.000 0.250 284 A C 1.942 179.510 177.584 -0.027 0.000 2.132 284 A CA 2.749 54.686 52.037 -0.168 0.000 0.861 284 A CB -1.140 17.961 19.000 0.170 0.000 0.830 284 A HN 0.896 nan 8.150 nan 0.000 0.499 285 K N -0.627 119.759 120.400 -0.023 0.000 2.207 285 K HA -0.292 4.028 4.320 -0.001 0.000 0.208 285 K C 2.102 178.660 176.600 -0.070 0.000 1.046 285 K CA 2.224 58.496 56.287 -0.026 0.000 0.929 285 K CB -0.319 32.162 32.500 -0.031 0.000 0.720 285 K HN 0.595 nan 8.250 nan 0.000 0.463 286 R N -0.291 120.147 120.500 -0.104 0.000 2.090 286 R HA -0.036 4.303 4.340 -0.001 0.000 0.219 286 R C 2.198 178.431 176.300 -0.111 0.000 1.100 286 R CA 0.660 56.693 56.100 -0.113 0.000 0.991 286 R CB -0.273 29.958 30.300 -0.115 0.000 0.893 286 R HN 0.288 nan 8.270 nan 0.000 0.443 287 F N 1.309 121.102 119.950 -0.262 0.000 2.120 287 F HA -0.224 4.302 4.527 -0.001 0.000 0.300 287 F C 1.709 177.456 175.800 -0.089 0.000 1.095 287 F CA 1.627 59.504 58.000 -0.205 0.000 1.249 287 F CB -0.367 38.459 39.000 -0.289 0.000 0.995 287 F HN -0.172 nan 8.300 nan 0.000 0.480 288 V N 0.233 120.043 119.914 -0.174 0.000 2.591 288 V HA -0.202 3.918 4.120 -0.001 0.000 0.249 288 V C 2.634 178.534 176.094 -0.323 0.000 1.053 288 V CA 1.494 63.659 62.300 -0.225 0.000 1.068 288 V CB -0.874 30.960 31.823 0.019 0.000 0.689 288 V HN 0.589 nan 8.190 nan 0.000 0.462 289 S N 1.232 116.768 115.700 -0.274 0.000 2.423 289 S HA -0.293 4.177 4.470 -0.001 0.000 0.238 289 S C 1.827 176.254 174.600 -0.288 0.000 1.028 289 S CA 1.421 59.437 58.200 -0.306 0.000 1.000 289 S CB -0.710 62.373 63.200 -0.194 0.000 0.797 289 S HN 0.636 nan 8.310 nan 0.000 0.487 290 R N 1.503 121.835 120.500 -0.280 0.000 2.395 290 R HA 0.182 4.521 4.340 -0.001 0.000 0.203 290 R C 0.493 176.663 176.300 -0.216 0.000 1.076 290 R CA 0.673 56.632 56.100 -0.236 0.000 1.059 290 R CB -0.860 29.282 30.300 -0.264 0.000 0.860 290 R HN 0.734 nan 8.270 nan 0.000 0.476 291 I N -2.519 117.905 120.570 -0.244 0.000 2.465 291 I HA 0.331 4.501 4.170 -0.001 0.000 0.291 291 I C 0.191 176.242 176.117 -0.110 0.000 1.014 291 I CA -0.848 60.363 61.300 -0.148 0.000 1.093 291 I CB 1.299 39.242 38.000 -0.094 0.000 1.267 291 I HN -0.020 nan 8.210 nan 0.000 0.431 292 L N 3.512 124.728 121.223 -0.012 0.000 6.995 292 L HA -0.124 4.215 4.340 -0.001 0.000 0.053 292 L C 0.534 177.415 176.870 0.017 0.000 2.228 292 L CA 0.822 55.693 54.840 0.051 0.000 1.404 292 L CB -1.772 40.394 42.059 0.179 0.000 2.978 292 L HN 1.019 nan 8.230 nan 0.000 1.152 293 G N -1.068 107.752 108.800 0.033 0.000 2.739 293 G HA2 0.528 4.487 3.960 -0.001 0.000 0.291 293 G HA3 0.528 4.487 3.960 -0.001 0.000 0.291 293 G C -0.021 174.883 174.900 0.006 0.000 1.478 293 G CA 0.226 45.336 45.100 0.017 0.000 1.062 293 G HN 0.607 nan 8.290 nan 0.000 0.532 294 M N 2.491 122.079 119.600 -0.020 0.000 2.190 294 M HA -0.173 4.307 4.480 -0.001 0.000 0.252 294 M C 2.076 178.383 176.300 0.012 0.000 1.076 294 M CA 2.844 58.132 55.300 -0.021 0.000 1.079 294 M CB -0.086 32.504 32.600 -0.016 0.000 1.303 294 M HN 0.596 nan 8.290 nan 0.000 0.412 295 G N -1.093 107.723 108.800 0.027 0.000 3.061 295 G HA2 -0.077 3.883 3.960 -0.001 0.000 0.208 295 G HA3 -0.077 3.883 3.960 -0.001 0.000 0.208 295 G C 0.636 175.576 174.900 0.067 0.000 1.175 295 G CA 0.528 45.654 45.100 0.043 0.000 0.812 295 G HN 0.570 nan 8.290 nan 0.000 0.523 296 D N 0.332 120.785 120.400 0.088 0.000 2.338 296 D HA 0.042 4.681 4.640 -0.001 0.000 0.208 296 D C 2.327 178.744 176.300 0.194 0.000 0.997 296 D CA 0.305 54.390 54.000 0.141 0.000 0.880 296 D CB 0.403 41.315 40.800 0.186 0.000 0.980 296 D HN 0.528 nan 8.370 nan 0.000 0.509 297 I N -0.262 120.407 120.570 0.164 0.000 3.941 297 I HA 0.118 4.287 4.170 -0.001 0.000 0.321 297 I C 2.163 178.340 176.117 0.100 0.000 1.284 297 I CA 0.003 61.406 61.300 0.172 0.000 1.226 297 I CB -0.013 38.026 38.000 0.067 0.000 1.045 297 I HN -0.198 nan 8.210 nan 0.000 0.420 298 E N 1.973 122.219 120.200 0.076 0.000 2.035 298 E HA -0.300 4.049 4.350 -0.001 0.000 0.204 298 E C 2.244 178.889 176.600 0.074 0.000 1.025 298 E CA 2.167 58.604 56.400 0.062 0.000 0.835 298 E CB -0.038 29.692 29.700 0.051 0.000 0.764 298 E HN 0.336 nan 8.360 nan 0.000 0.457 299 S N -0.415 115.336 115.700 0.086 0.000 2.441 299 S HA -0.170 4.299 4.470 -0.001 0.000 0.242 299 S C 1.733 176.399 174.600 0.111 0.000 1.018 299 S CA 0.821 59.078 58.200 0.094 0.000 0.988 299 S CB -0.272 62.990 63.200 0.104 0.000 0.778 299 S HN 0.228 nan 8.310 nan 0.000 0.498 300 I N 1.015 121.653 120.570 0.113 0.000 2.055 300 I HA -0.109 4.060 4.170 -0.001 0.000 0.228 300 I C 2.182 178.354 176.117 0.091 0.000 1.050 300 I CA 1.085 62.452 61.300 0.112 0.000 1.326 300 I CB -1.644 36.410 38.000 0.090 0.000 1.077 300 I HN 0.358 nan 8.210 nan 0.000 0.392 301 L N 0.885 122.149 121.223 0.068 0.000 2.551 301 L HA -0.139 4.200 4.340 -0.001 0.000 0.230 301 L C 2.125 179.034 176.870 0.064 0.000 1.163 301 L CA 1.552 56.426 54.840 0.057 0.000 0.826 301 L CB -0.585 41.498 42.059 0.040 0.000 0.943 301 L HN 0.255 nan 8.230 nan 0.000 0.452 302 E N -0.055 120.188 120.200 0.072 0.000 2.127 302 E HA -0.093 4.257 4.350 -0.001 0.000 0.191 302 E C 1.897 178.548 176.600 0.085 0.000 0.964 302 E CA 0.980 57.423 56.400 0.073 0.000 0.832 302 E CB -0.056 29.683 29.700 0.066 0.000 0.790 302 E HN 0.693 nan 8.360 nan 0.000 0.465 303 K N 1.083 121.539 120.400 0.094 0.000 1.965 303 K HA -0.055 4.264 4.320 -0.001 0.000 0.214 303 K C 2.184 178.841 176.600 0.095 0.000 1.046 303 K CA 1.534 57.879 56.287 0.097 0.000 0.944 303 K CB -0.969 31.602 32.500 0.118 0.000 0.726 303 K HN -0.155 nan 8.250 nan 0.000 0.441 304 V N 2.084 122.057 119.914 0.100 0.000 2.250 304 V HA -0.304 3.815 4.120 -0.001 0.000 0.250 304 V C 2.577 178.721 176.094 0.083 0.000 1.060 304 V CA 2.238 64.591 62.300 0.089 0.000 1.030 304 V CB -0.655 31.219 31.823 0.085 0.000 0.643 304 V HN 0.388 nan 8.190 nan 0.000 0.445 305 K N 0.072 120.521 120.400 0.081 0.000 1.965 305 K HA -0.127 4.192 4.320 -0.001 0.000 0.218 305 K C 2.329 178.988 176.600 0.098 0.000 1.048 305 K CA 1.605 57.940 56.287 0.080 0.000 0.960 305 K CB -1.111 31.433 32.500 0.073 0.000 0.732 305 K HN 0.510 nan 8.250 nan 0.000 0.444 306 G N 1.807 110.669 108.800 0.103 0.000 2.596 306 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.223 306 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.223 306 G C 1.455 176.466 174.900 0.186 0.000 1.120 306 G CA 1.338 46.516 45.100 0.131 0.000 0.752 306 G HN 0.153 nan 8.290 nan 0.000 0.596 307 L N -0.554 120.757 121.223 0.145 0.000 2.131 307 L HA 0.100 4.440 4.340 -0.001 0.000 0.206 307 L C 2.743 179.697 176.870 0.139 0.000 1.087 307 L CA 0.840 55.760 54.840 0.133 0.000 0.767 307 L CB -0.569 41.522 42.059 0.053 0.000 0.917 307 L HN 0.250 nan 8.230 nan 0.000 0.441 308 E N 0.956 121.225 120.200 0.114 0.000 2.031 308 E HA -0.213 4.137 4.350 -0.001 0.000 0.193 308 E C 1.961 178.637 176.600 0.126 0.000 0.994 308 E CA 1.326 57.787 56.400 0.101 0.000 0.800 308 E CB -0.062 29.686 29.700 0.079 0.000 0.752 308 E HN 0.528 nan 8.360 nan 0.000 0.447 309 E N -0.189 120.089 120.200 0.129 0.000 2.331 309 E HA -0.197 4.152 4.350 -0.001 0.000 0.199 309 E C 1.499 178.194 176.600 0.158 0.000 1.008 309 E CA 0.711 57.183 56.400 0.119 0.000 0.843 309 E CB -0.084 29.676 29.700 0.100 0.000 0.761 309 E HN 0.388 nan 8.360 nan 0.000 0.507 310 Y N 1.397 121.731 120.300 0.057 0.000 2.314 310 Y HA -0.184 4.365 4.550 -0.001 0.000 0.259 310 Y C 2.461 178.391 175.900 0.051 0.000 1.052 310 Y CA 0.852 58.988 58.100 0.060 0.000 1.056 310 Y CB 0.006 38.501 38.460 0.059 0.000 1.023 310 Y HN -0.107 nan 8.280 nan 0.000 0.471 311 D N 0.394 120.975 120.400 0.300 0.000 2.154 311 D HA -0.251 4.389 4.640 -0.001 0.000 0.190 311 D C 1.891 178.268 176.300 0.128 0.000 1.003 311 D CA 2.149 56.231 54.000 0.138 0.000 0.849 311 D CB -0.068 40.751 40.800 0.031 0.000 0.942 311 D HN 0.381 nan 8.370 nan 0.000 0.446 312 K N 0.343 120.810 120.400 0.111 0.000 1.978 312 K HA -0.166 4.153 4.320 -0.001 0.000 0.214 312 K C 2.461 179.110 176.600 0.081 0.000 1.049 312 K CA 0.901 57.237 56.287 0.082 0.000 0.939 312 K CB -0.399 32.144 32.500 0.072 0.000 0.721 312 K HN 0.213 nan 8.250 nan 0.000 0.441 313 I N 1.559 122.183 120.570 0.091 0.000 2.236 313 I HA -0.377 3.792 4.170 -0.001 0.000 0.249 313 I C 2.365 178.521 176.117 0.065 0.000 1.102 313 I CA 1.425 62.765 61.300 0.068 0.000 1.365 313 I CB 0.025 38.061 38.000 0.059 0.000 1.051 313 I HN 0.274 nan 8.210 nan 0.000 0.420 314 Q N 0.471 120.330 119.800 0.099 0.000 2.050 314 Q HA -0.276 4.063 4.340 -0.001 0.000 0.202 314 Q C 2.084 178.118 176.000 0.057 0.000 0.980 314 Q CA 1.637 57.492 55.803 0.087 0.000 0.840 314 Q CB -0.514 28.303 28.738 0.132 0.000 0.898 314 Q HN 0.545 nan 8.270 nan 0.000 0.424 315 K N 1.271 121.706 120.400 0.058 0.000 1.980 315 K HA -0.208 4.111 4.320 -0.001 0.000 0.223 315 K C 1.976 178.594 176.600 0.029 0.000 1.052 315 K CA 1.811 58.122 56.287 0.040 0.000 0.974 315 K CB -0.081 32.443 32.500 0.039 0.000 0.734 315 K HN 0.020 nan 8.250 nan 0.000 0.447 316 K N -0.328 120.090 120.400 0.030 0.000 2.207 316 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 316 K C 2.110 178.717 176.600 0.012 0.000 1.046 316 K CA 1.869 58.169 56.287 0.020 0.000 0.929 316 K CB -0.169 32.344 32.500 0.022 0.000 0.720 316 K HN 0.292 nan 8.250 nan 0.000 0.463 317 M N 0.611 120.218 119.600 0.013 0.000 2.193 317 M HA -0.089 4.390 4.480 -0.001 0.000 0.265 317 M C 1.736 178.035 176.300 -0.001 0.000 1.071 317 M CA 1.539 56.840 55.300 0.001 0.000 1.140 317 M CB -0.643 31.956 32.600 -0.002 0.000 1.369 317 M HN 0.148 nan 8.290 nan 0.000 0.423 318 E N 0.321 120.524 120.200 0.005 0.000 2.209 318 E HA -0.139 4.210 4.350 -0.001 0.000 0.196 318 E C -0.120 176.481 176.600 0.001 0.000 0.993 318 E CA 0.785 57.187 56.400 0.002 0.000 0.819 318 E CB 0.076 29.781 29.700 0.008 0.000 0.745 318 E HN 0.499 nan 8.360 nan 0.000 0.477 328 T N 2.980 117.493 114.554 -0.068 0.000 2.806 328 T HA 0.615 4.965 4.350 -0.001 0.000 0.290 328 T C 0.226 174.873 174.700 -0.088 0.000 0.966 328 T CA 0.125 62.180 62.100 -0.074 0.000 1.060 328 T CB 1.415 70.252 68.868 -0.052 0.000 0.927 328 T HN 0.536 nan 8.240 nan 0.000 0.485 329 L N 3.398 124.552 121.223 -0.115 0.000 5.234 329 L HA 0.176 4.516 4.340 -0.001 0.000 0.532 329 L C 1.719 178.474 176.870 -0.191 0.000 0.771 329 L CA 0.365 55.111 54.840 -0.156 0.000 2.180 329 L CB -0.164 41.774 42.059 -0.202 0.000 1.966 329 L HN 0.558 nan 8.230 nan 0.000 0.597 330 R N -0.433 119.961 120.500 -0.176 0.000 2.200 330 R HA 0.163 4.503 4.340 -0.001 0.000 0.208 330 R C -0.467 175.799 176.300 -0.057 0.000 1.033 330 R CA 0.528 56.519 56.100 -0.182 0.000 1.000 330 R CB -0.551 29.556 30.300 -0.323 0.000 0.906 330 R HN 0.317 nan 8.270 nan 0.000 0.462 331 D N 1.432 121.805 120.400 -0.045 0.000 2.348 331 D HA 0.152 4.791 4.640 -0.001 0.000 0.253 331 D C 0.551 176.875 176.300 0.040 0.000 1.161 331 D CA 0.188 54.191 54.000 0.006 0.000 0.876 331 D CB 2.157 42.951 40.800 -0.010 0.000 1.160 331 D HN 0.022 nan 8.370 nan 0.000 0.459 332 V N 1.617 121.570 119.914 0.066 0.000 0.434 332 V HA -0.254 3.866 4.120 -0.001 0.000 0.152 332 V C 0.931 177.083 176.094 0.097 0.000 2.840 332 V CA -0.045 62.318 62.300 0.105 0.000 3.861 332 V CB -1.366 30.555 31.823 0.164 0.000 1.109 332 V HN 0.577 nan 8.190 nan 0.000 1.168 333 Y N 1.965 122.274 120.300 0.016 0.000 2.070 333 Y HA -0.004 4.545 4.550 -0.001 0.000 0.279 333 Y C 2.351 178.269 175.900 0.031 0.000 1.134 333 Y CA 3.348 61.468 58.100 0.032 0.000 1.113 333 Y CB -0.543 37.931 38.460 0.024 0.000 0.981 333 Y HN 0.312 nan 8.280 nan 0.000 0.487 334 A N 0.433 123.358 122.820 0.176 0.000 1.859 334 A HA -0.331 3.988 4.320 -0.001 0.000 0.218 334 A C 2.103 179.666 177.584 -0.035 0.000 1.209 334 A CA 2.381 54.468 52.037 0.082 0.000 0.639 334 A CB -1.050 17.999 19.000 0.082 0.000 0.835 334 A HN 0.622 nan 8.150 nan 0.000 0.450 335 Q N -0.542 119.194 119.800 -0.106 0.000 2.045 335 Q HA -0.181 4.159 4.340 -0.001 0.000 0.206 335 Q C 2.164 178.108 176.000 -0.093 0.000 0.991 335 Q CA 1.513 57.164 55.803 -0.254 0.000 0.851 335 Q CB -0.734 27.762 28.738 -0.403 0.000 0.911 335 Q HN 0.659 nan 8.270 nan 0.000 0.418 336 I N 0.597 121.145 120.570 -0.036 0.000 2.315 336 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 336 I C 2.441 178.498 176.117 -0.100 0.000 1.117 336 I CA 0.633 61.923 61.300 -0.016 0.000 1.404 336 I CB -1.029 36.989 38.000 0.030 0.000 1.071 336 I HN 0.192 nan 8.210 nan 0.000 0.419 337 I N 0.678 121.121 120.570 -0.213 0.000 2.394 337 I HA -0.258 3.911 4.170 -0.001 0.000 0.251 337 I C 2.564 178.642 176.117 -0.064 0.000 1.136 337 I CA 1.273 62.444 61.300 -0.216 0.000 1.425 337 I CB 0.016 37.847 38.000 -0.281 0.000 1.079 337 I HN 0.128 nan 8.210 nan 0.000 0.425 338 A N 1.310 124.118 122.820 -0.019 0.000 1.835 338 A HA -0.179 4.140 4.320 -0.001 0.000 0.215 338 A C 2.046 179.668 177.584 0.063 0.000 1.199 338 A CA 1.451 53.517 52.037 0.049 0.000 0.615 338 A CB -0.903 18.159 19.000 0.103 0.000 0.838 338 A HN 0.409 nan 8.150 nan 0.000 0.444 339 L N -0.356 120.912 121.223 0.074 0.000 1.997 339 L HA -0.195 4.144 4.340 -0.001 0.000 0.216 339 L C 2.522 179.415 176.870 0.038 0.000 1.074 339 L CA 2.262 57.147 54.840 0.074 0.000 0.763 339 L CB -1.720 40.382 42.059 0.072 0.000 0.890 339 L HN 0.460 nan 8.230 nan 0.000 0.434 340 R N -0.248 120.259 120.500 0.012 0.000 2.139 340 R HA -0.183 4.156 4.340 -0.001 0.000 0.243 340 R C 2.240 178.548 176.300 0.013 0.000 1.145 340 R CA 1.039 57.140 56.100 0.001 0.000 0.976 340 R CB 0.078 30.363 30.300 -0.024 0.000 0.866 340 R HN 0.270 nan 8.270 nan 0.000 0.449 341 K N -0.025 120.388 120.400 0.022 0.000 2.147 341 K HA -0.103 4.216 4.320 -0.001 0.000 0.205 341 K C 0.756 177.380 176.600 0.040 0.000 1.049 341 K CA 1.176 57.483 56.287 0.033 0.000 0.936 341 K CB -0.030 32.496 32.500 0.045 0.000 0.722 341 K HN 0.252 nan 8.250 nan 0.000 0.446 342 M N 0.926 120.553 119.600 0.044 0.000 2.852 342 M HA 0.238 4.717 4.480 -0.001 0.000 0.321 342 M C 0.064 176.384 176.300 0.034 0.000 1.337 342 M CA -0.258 55.069 55.300 0.045 0.000 1.406 342 M CB 0.871 33.501 32.600 0.051 0.000 1.152 342 M HN 0.177 nan 8.290 nan 0.000 0.508 343 G N 3.586 112.403 108.800 0.028 0.000 3.293 343 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.683 343 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.683 343 G C -2.162 172.744 174.900 0.010 0.000 1.352 343 G CA -0.974 44.138 45.100 0.019 0.000 1.179 343 G HN 0.536 nan 8.290 nan 0.000 0.590 344 P HA 0.174 nan 4.420 nan 0.000 0.255 344 P C 0.907 178.196 177.300 -0.018 0.000 1.248 344 P CA 0.026 63.122 63.100 -0.007 0.000 0.807 344 P CB 0.451 32.146 31.700 -0.007 0.000 1.150 345 L N 0.807 122.021 121.223 -0.015 0.000 2.569 345 L HA 0.244 4.583 4.340 -0.001 0.000 0.247 345 L C 2.032 178.884 176.870 -0.031 0.000 1.135 345 L CA 0.298 55.124 54.840 -0.024 0.000 0.812 345 L CB 0.437 42.485 42.059 -0.018 0.000 1.431 345 L HN -0.194 nan 8.230 nan 0.000 0.499 346 S N -0.381 115.295 115.700 -0.040 0.000 2.399 346 S HA -0.177 4.293 4.470 -0.001 0.000 0.231 346 S C 1.683 176.258 174.600 -0.042 0.000 1.022 346 S CA 1.101 59.270 58.200 -0.051 0.000 0.983 346 S CB -0.505 62.658 63.200 -0.061 0.000 0.803 346 S HN 0.550 nan 8.310 nan 0.000 0.480 347 K N 1.309 121.694 120.400 -0.025 0.000 2.588 347 K HA -0.017 4.302 4.320 -0.001 0.000 0.196 347 K C 1.037 177.652 176.600 0.025 0.000 1.044 347 K CA 1.112 57.396 56.287 -0.005 0.000 0.934 347 K CB -0.619 31.886 32.500 0.007 0.000 0.773 347 K HN 0.507 nan 8.250 nan 0.000 0.489 348 V N -1.439 118.481 119.914 0.010 0.000 3.371 348 V HA 0.072 4.192 4.120 -0.001 0.000 0.246 348 V C 1.746 177.852 176.094 0.019 0.000 1.303 348 V CA 0.152 62.474 62.300 0.037 0.000 1.156 348 V CB -0.230 31.611 31.823 0.030 0.000 0.929 348 V HN 0.135 nan 8.190 nan 0.000 0.459 349 L N 1.124 122.332 121.223 -0.026 0.000 2.046 349 L HA -0.227 4.113 4.340 -0.001 0.000 0.208 349 L C 2.882 179.706 176.870 -0.076 0.000 1.077 349 L CA 2.377 57.188 54.840 -0.048 0.000 0.747 349 L CB -0.328 41.684 42.059 -0.079 0.000 0.896 349 L HN 0.586 nan 8.230 nan 0.000 0.432 350 Q N -1.247 118.471 119.800 -0.138 0.000 2.173 350 Q HA -0.296 4.043 4.340 -0.001 0.000 0.208 350 Q C 1.277 177.078 176.000 -0.332 0.000 0.989 350 Q CA 2.173 57.819 55.803 -0.263 0.000 0.872 350 Q CB -0.595 27.918 28.738 -0.374 0.000 0.909 350 Q HN 0.581 nan 8.270 nan 0.000 0.420 351 H N -0.517 118.534 119.070 -0.032 0.000 2.586 351 H HA 0.348 4.904 4.556 -0.001 0.000 0.273 351 H C 0.039 175.350 175.328 -0.028 0.000 0.997 351 H CA -0.068 55.958 56.048 -0.037 0.000 1.177 351 H CB 0.510 30.244 29.762 -0.046 0.000 1.471 351 H HN 0.241 nan 8.280 nan 0.000 0.538 352 I N 4.702 125.307 120.570 0.059 0.000 2.268 352 I HA 0.072 4.241 4.170 -0.001 0.000 0.290 352 I C -1.338 174.804 176.117 0.042 0.000 1.125 352 I CA -1.365 59.974 61.300 0.065 0.000 1.236 352 I CB 1.355 39.388 38.000 0.056 0.000 1.469 352 I HN -0.073 nan 8.210 nan 0.000 0.512 353 P HA 0.082 nan 4.420 nan 0.000 0.237 353 P C 0.609 177.957 177.300 0.081 0.000 1.178 353 P CA 0.661 63.783 63.100 0.038 0.000 0.766 353 P CB 0.589 32.306 31.700 0.028 0.000 0.876 354 G N -0.542 108.341 108.800 0.139 0.000 2.479 354 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.686 354 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.686 354 G C 0.180 175.308 174.900 0.380 0.000 1.295 354 G CA -0.455 44.781 45.100 0.226 0.000 0.922 354 G HN 0.071 nan 8.290 nan 0.000 0.582 355 L N 1.166 122.639 121.223 0.418 0.000 2.007 355 L HA 0.151 4.491 4.340 -0.001 0.000 0.205 355 L C 3.366 180.443 176.870 0.344 0.000 1.073 355 L CA 1.686 56.784 54.840 0.430 0.000 0.744 355 L CB -1.344 40.876 42.059 0.268 0.000 0.898 355 L HN 1.140 nan 8.230 nan 0.000 0.435 356 G N 1.195 110.149 108.800 0.256 0.000 2.913 356 G HA2 -0.410 3.549 3.960 -0.001 0.000 0.269 356 G HA3 -0.410 3.549 3.960 -0.001 0.000 0.269 356 G C 1.050 176.037 174.900 0.144 0.000 1.091 356 G CA 3.033 48.223 45.100 0.150 0.000 0.753 356 G HN 0.649 nan 8.290 nan 0.000 0.776 357 I N -4.936 115.718 120.570 0.140 0.000 4.815 357 I HA 0.044 4.213 4.170 -0.001 0.000 0.256 357 I C -0.122 176.033 176.117 0.063 0.000 0.500 357 I CA 0.755 62.112 61.300 0.096 0.000 1.519 357 I CB -0.897 37.144 38.000 0.069 0.000 3.427 357 I HN 1.003 nan 8.210 nan 0.000 1.072 358 M N 0.258 119.893 119.600 0.059 0.000 2.722 358 M HA 0.482 4.962 4.480 -0.001 0.000 0.182 358 M C -2.448 173.869 176.300 0.030 0.000 0.656 358 M CA -0.468 54.858 55.300 0.042 0.000 0.931 358 M CB 0.480 33.098 32.600 0.030 0.000 1.554 358 M HN 0.559 nan 8.290 nan 0.000 0.623 359 L N 3.717 124.955 121.223 0.025 0.000 2.713 359 L HA 0.810 5.149 4.340 -0.001 0.000 0.259 359 L C -2.193 174.685 176.870 0.013 0.000 0.968 359 L CA -0.445 54.404 54.840 0.015 0.000 1.094 359 L CB 0.002 42.066 42.059 0.008 0.000 1.607 359 L HN 0.684 nan 8.230 nan 0.000 0.356 360 P HA 0.406 nan 4.420 nan 0.000 0.268 360 P C -1.318 175.991 177.300 0.014 0.000 1.189 360 P CA 0.469 63.573 63.100 0.008 0.000 0.771 360 P CB 0.227 31.929 31.700 0.002 0.000 0.822 361 T N 0.565 115.127 114.554 0.014 0.000 3.157 361 T HA 0.197 4.546 4.350 -0.001 0.000 0.379 361 T C -3.078 171.631 174.700 0.015 0.000 1.810 361 T CA -0.835 61.277 62.100 0.020 0.000 1.071 361 T CB 0.591 69.474 68.868 0.026 0.000 1.760 361 T HN 0.297 nan 8.240 nan 0.000 0.500 362 P HA 0.296 nan 4.420 nan 0.000 0.271 362 P C 0.676 177.980 177.300 0.008 0.000 1.216 362 P CA 0.504 63.610 63.100 0.010 0.000 0.771 362 P CB 0.471 32.177 31.700 0.010 0.000 0.864 363 S N 3.435 119.138 115.700 0.005 0.000 4.046 363 S HA -0.291 4.178 4.470 -0.001 0.000 0.572 363 S C 1.009 175.612 174.600 0.004 0.000 2.022 363 S CA 1.442 59.644 58.200 0.004 0.000 4.201 363 S CB -1.815 61.386 63.200 0.002 0.000 0.438 363 S HN 0.583 nan 8.310 nan 0.000 0.618 364 E N 2.085 122.287 120.200 0.002 0.000 2.526 364 E HA 0.321 4.670 4.350 -0.001 0.000 0.208 364 E C -0.552 176.049 176.600 0.002 0.000 0.997 364 E CA 0.014 56.416 56.400 0.002 0.000 0.961 364 E CB -0.154 29.545 29.700 -0.001 0.000 1.030 364 E HN 0.564 nan 8.360 nan 0.000 0.483 365 D N 2.010 122.411 120.400 0.002 0.000 2.302 365 D HA 0.124 4.764 4.640 -0.001 0.000 0.248 365 D C 0.636 176.941 176.300 0.009 0.000 1.094 365 D CA 0.078 54.078 54.000 0.001 0.000 0.897 365 D CB 1.166 41.965 40.800 -0.001 0.000 1.200 365 D HN -0.049 nan 8.370 nan 0.000 0.429 366 Q N 0.383 120.189 119.800 0.011 0.000 2.544 366 Q HA 0.434 4.773 4.340 -0.001 0.000 0.194 366 Q C -0.259 175.763 176.000 0.037 0.000 1.104 366 Q CA -0.312 55.506 55.803 0.026 0.000 1.131 366 Q CB 0.674 29.430 28.738 0.030 0.000 1.210 366 Q HN 0.332 nan 8.270 nan 0.000 0.639 367 L N 1.165 122.426 121.223 0.064 0.000 2.433 367 L HA 0.460 4.799 4.340 -0.001 0.000 0.256 367 L C -1.070 175.883 176.870 0.137 0.000 1.063 367 L CA -0.487 54.402 54.840 0.080 0.000 0.922 367 L CB 0.377 42.479 42.059 0.072 0.000 1.238 367 L HN 0.581 nan 8.230 nan 0.000 0.466 368 K N 2.629 123.093 120.400 0.107 0.000 10.345 368 K HA 0.078 4.397 4.320 -0.001 0.000 1.118 368 K C -0.609 176.010 176.600 0.033 0.000 2.553 368 K CA -0.459 55.899 56.287 0.117 0.000 0.997 368 K CB -0.090 32.584 32.500 0.289 0.000 1.478 368 K HN 0.427 nan 8.250 nan 0.000 0.425 369 I N -2.054 118.455 120.570 -0.101 0.000 8.559 369 I HA -0.149 4.020 4.170 -0.001 0.000 0.310 369 I C 0.222 176.196 176.117 -0.239 0.000 2.078 369 I CA 0.815 61.924 61.300 -0.318 0.000 1.935 369 I CB -0.743 37.019 38.000 -0.397 0.000 3.820 369 I HN 1.015 nan 8.210 nan 0.000 0.300 370 G N 0.555 109.169 108.800 -0.310 0.000 2.623 370 G HA2 0.542 4.501 3.960 -0.001 0.000 0.290 370 G HA3 0.542 4.501 3.960 -0.001 0.000 0.290 370 G C -0.330 174.420 174.900 -0.249 0.000 1.437 370 G CA -0.205 44.766 45.100 -0.215 0.000 0.798 370 G HN 0.727 nan 8.290 nan 0.000 0.488 371 E N -0.278 119.814 120.200 -0.181 0.000 2.077 371 E HA -0.124 4.225 4.350 -0.001 0.000 0.193 371 E C 1.866 178.355 176.600 -0.186 0.000 0.989 371 E CA 1.406 57.703 56.400 -0.172 0.000 0.800 371 E CB 0.197 29.824 29.700 -0.121 0.000 0.746 371 E HN 0.682 nan 8.360 nan 0.000 0.452 372 E N 0.843 120.944 120.200 -0.165 0.000 2.208 372 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 372 E C 1.626 178.104 176.600 -0.204 0.000 0.988 372 E CA 0.401 56.713 56.400 -0.147 0.000 0.828 372 E CB -0.073 29.564 29.700 -0.105 0.000 0.763 372 E HN -0.071 nan 8.360 nan 0.000 0.478 373 K N 1.849 122.072 120.400 -0.296 0.000 2.678 373 K HA -0.145 4.175 4.320 -0.001 0.000 0.195 373 K C 1.452 177.698 176.600 -0.591 0.000 1.034 373 K CA 0.247 56.257 56.287 -0.460 0.000 0.946 373 K CB -0.533 31.558 32.500 -0.682 0.000 0.785 373 K HN 0.178 nan 8.250 nan 0.000 0.492 374 I N -0.010 120.345 120.570 -0.358 0.000 2.260 374 I HA -0.107 4.062 4.170 -0.001 0.000 0.237 374 I C 0.601 176.671 176.117 -0.078 0.000 1.075 374 I CA 1.133 62.280 61.300 -0.254 0.000 1.376 374 I CB -0.124 37.772 38.000 -0.174 0.000 1.107 374 I HN 0.153 nan 8.210 nan 0.000 0.420 375 R N 0.984 121.455 120.500 -0.049 0.000 3.385 375 R HA 0.064 4.403 4.340 -0.001 0.000 0.236 375 R C 1.099 177.429 176.300 0.049 0.000 1.663 375 R CA -0.030 56.076 56.100 0.011 0.000 1.444 375 R CB 0.203 30.502 30.300 -0.002 0.000 1.218 375 R HN 0.426 nan 8.270 nan 0.000 0.575 376 R N -1.207 119.348 120.500 0.091 0.000 2.610 376 R HA 0.047 4.387 4.340 -0.001 0.000 0.171 376 R C 1.725 178.280 176.300 0.424 0.000 0.892 376 R CA 0.182 56.396 56.100 0.191 0.000 1.086 376 R CB -0.583 29.785 30.300 0.113 0.000 1.320 376 R HN 0.312 nan 8.270 nan 0.000 0.582 377 W N 2.410 123.658 121.300 -0.087 0.000 2.290 377 W HA -0.290 4.370 4.660 -0.001 0.000 0.323 377 W C 2.191 178.738 176.519 0.047 0.000 1.260 377 W CA 0.894 58.218 57.345 -0.035 0.000 1.266 377 W CB -0.346 29.068 29.460 -0.077 0.000 1.149 377 W HN 0.111 nan 8.180 nan 0.000 0.482 378 L N 0.815 122.211 121.223 0.290 0.000 2.021 378 L HA -0.288 4.051 4.340 -0.001 0.000 0.215 378 L C 2.533 179.496 176.870 0.155 0.000 1.074 378 L CA 2.320 57.261 54.840 0.168 0.000 0.760 378 L CB -1.049 41.073 42.059 0.104 0.000 0.889 378 L HN 0.034 nan 8.230 nan 0.000 0.433 379 A N 0.128 123.039 122.820 0.151 0.000 2.018 379 A HA -0.414 3.905 4.320 -0.001 0.000 0.250 379 A C 1.873 179.518 177.584 0.102 0.000 2.130 379 A CA 3.037 55.145 52.037 0.118 0.000 0.912 379 A CB -1.743 17.336 19.000 0.131 0.000 0.799 379 A HN 0.747 nan 8.150 nan 0.000 0.504 380 A N -2.174 120.704 122.820 0.096 0.000 2.464 380 A HA 0.381 4.700 4.320 -0.001 0.000 0.274 380 A C 1.522 179.150 177.584 0.074 0.000 1.633 380 A CA 1.231 53.298 52.037 0.050 0.000 1.015 380 A CB -0.787 18.206 19.000 -0.011 0.000 1.454 380 A HN 1.638 nan 8.150 nan 0.000 0.665 381 L N -2.761 118.488 121.223 0.045 0.000 4.589 381 L HA -0.430 3.909 4.340 -0.001 0.000 0.053 381 L C 1.860 178.777 176.870 0.078 0.000 3.798 381 L CA 1.440 56.356 54.840 0.127 0.000 1.074 381 L CB -2.008 40.242 42.059 0.318 0.000 3.282 381 L HN 0.941 nan 8.230 nan 0.000 0.980 382 N N 0.996 119.776 118.700 0.133 0.000 2.184 382 N HA -0.145 4.595 4.740 -0.001 0.000 0.190 382 N C 0.951 176.486 175.510 0.041 0.000 1.011 382 N CA 1.999 55.099 53.050 0.082 0.000 0.867 382 N CB -0.568 37.978 38.487 0.098 0.000 0.993 382 N HN 0.537 nan 8.380 nan 0.000 0.433 383 S N 0.488 116.212 115.700 0.039 0.000 3.456 383 S HA 0.342 4.812 4.470 -0.001 0.000 0.229 383 S C 0.021 174.619 174.600 -0.004 0.000 1.416 383 S CA -0.174 58.038 58.200 0.019 0.000 1.197 383 S CB -0.587 62.628 63.200 0.024 0.000 1.201 383 S HN 0.313 nan 8.310 nan 0.000 0.479 384 M N -0.240 119.355 119.600 -0.009 0.000 2.660 384 M HA 0.217 4.696 4.480 -0.001 0.000 0.281 384 M C -0.676 175.617 176.300 -0.011 0.000 1.131 384 M CA -0.128 55.157 55.300 -0.026 0.000 0.858 384 M CB 2.126 34.691 32.600 -0.059 0.000 1.732 384 M HN -0.013 nan 8.290 nan 0.000 0.516 385 T N 0.063 114.616 114.554 -0.002 0.000 2.948 385 T HA 0.360 4.709 4.350 -0.001 0.000 0.285 385 T C 0.255 175.004 174.700 0.082 0.000 1.019 385 T CA -0.280 61.839 62.100 0.031 0.000 1.013 385 T CB 0.814 69.695 68.868 0.021 0.000 1.117 385 T HN 0.534 nan 8.240 nan 0.000 0.533 386 Y N 0.825 121.073 120.300 -0.087 0.000 2.256 386 Y HA -0.083 4.467 4.550 -0.001 0.000 0.288 386 Y C 2.395 178.252 175.900 -0.072 0.000 1.155 386 Y CA 1.344 59.391 58.100 -0.089 0.000 1.203 386 Y CB -0.159 38.254 38.460 -0.078 0.000 0.980 386 Y HN 0.416 nan 8.280 nan 0.000 0.530 387 K N 0.873 121.321 120.400 0.080 0.000 2.063 387 K HA -0.186 4.133 4.320 -0.001 0.000 0.208 387 K C 1.719 178.292 176.600 -0.045 0.000 1.048 387 K CA 2.043 58.335 56.287 0.010 0.000 0.928 387 K CB -0.239 32.267 32.500 0.011 0.000 0.713 387 K HN 0.449 nan 8.250 nan 0.000 0.442 388 E N -0.141 120.031 120.200 -0.046 0.000 2.150 388 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 388 E C 1.661 178.182 176.600 -0.132 0.000 0.985 388 E CA 0.943 57.297 56.400 -0.076 0.000 0.814 388 E CB -0.087 29.576 29.700 -0.062 0.000 0.752 388 E HN 0.270 nan 8.360 nan 0.000 0.466 389 L N 0.676 121.792 121.223 -0.179 0.000 2.610 389 L HA -0.030 4.309 4.340 -0.001 0.000 0.232 389 L C 1.600 178.304 176.870 -0.277 0.000 1.149 389 L CA 0.633 55.318 54.840 -0.258 0.000 0.872 389 L CB -0.057 41.797 42.059 -0.342 0.000 0.992 389 L HN 0.074 nan 8.230 nan 0.000 0.447 390 E N -0.377 119.684 120.200 -0.231 0.000 2.413 390 E HA 0.101 4.450 4.350 -0.001 0.000 0.203 390 E C 0.010 176.535 176.600 -0.125 0.000 0.957 390 E CA 0.061 56.347 56.400 -0.190 0.000 0.950 390 E CB 0.595 30.192 29.700 -0.171 0.000 0.957 390 E HN 0.301 nan 8.360 nan 0.000 0.497 391 N N 0.895 119.530 118.700 -0.109 0.000 2.697 391 N HA 0.072 4.811 4.740 -0.001 0.000 0.253 391 N C -2.261 173.202 175.510 -0.078 0.000 1.604 391 N CA -0.858 52.144 53.050 -0.080 0.000 0.772 391 N CB 1.181 39.633 38.487 -0.058 0.000 1.267 391 N HN -0.020 nan 8.380 nan 0.000 0.510 392 P HA -0.251 nan 4.420 nan 0.000 0.222 392 P C 0.891 178.157 177.300 -0.057 0.000 1.154 392 P CA 1.380 64.425 63.100 -0.092 0.000 0.874 392 P CB 0.354 31.992 31.700 -0.104 0.000 0.787 393 N N 0.042 118.715 118.700 -0.045 0.000 2.405 393 N HA -0.139 4.600 4.740 -0.001 0.000 0.189 393 N C 1.518 177.012 175.510 -0.026 0.000 1.021 393 N CA 0.968 54.001 53.050 -0.029 0.000 0.891 393 N CB -0.566 37.906 38.487 -0.026 0.000 0.955 393 N HN 0.390 nan 8.380 nan 0.000 0.443 394 I N 0.823 121.374 120.570 -0.032 0.000 3.749 394 I HA 0.092 4.261 4.170 -0.001 0.000 0.314 394 I C 0.146 176.248 176.117 -0.025 0.000 1.278 394 I CA 0.135 61.420 61.300 -0.026 0.000 1.158 394 I CB -0.082 37.901 38.000 -0.027 0.000 1.018 394 I HN -0.117 nan 8.210 nan 0.000 0.435 395 I N 3.102 123.656 120.570 -0.026 0.000 2.310 395 I HA 0.129 4.298 4.170 -0.001 0.000 0.287 395 I C -0.111 176.000 176.117 -0.011 0.000 1.073 395 I CA -0.383 60.904 61.300 -0.023 0.000 1.216 395 I CB 0.364 38.345 38.000 -0.032 0.000 1.415 395 I HN 0.173 nan 8.210 nan 0.000 0.480 396 D N 5.629 126.024 120.400 -0.007 0.000 2.624 396 D HA 0.307 4.946 4.640 -0.001 0.000 0.257 396 D C 0.837 177.138 176.300 0.002 0.000 1.167 396 D CA -0.581 53.418 54.000 -0.002 0.000 1.086 396 D CB 0.776 41.574 40.800 -0.002 0.000 1.210 396 D HN 0.113 nan 8.370 nan 0.000 0.631 397 K N -0.160 120.243 120.400 0.004 0.000 1.981 397 K HA -0.230 4.090 4.320 -0.001 0.000 0.228 397 K C 2.193 178.796 176.600 0.005 0.000 1.050 397 K CA 2.718 59.009 56.287 0.006 0.000 1.001 397 K CB -0.795 31.708 32.500 0.005 0.000 0.738 397 K HN 0.585 nan 8.250 nan 0.000 0.447 398 S N 1.396 117.098 115.700 0.003 0.000 2.389 398 S HA -0.272 4.197 4.470 -0.001 0.000 0.229 398 S C 2.050 176.652 174.600 0.003 0.000 1.048 398 S CA 1.748 59.950 58.200 0.003 0.000 1.117 398 S CB -0.715 62.486 63.200 0.001 0.000 1.020 398 S HN 0.279 nan 8.310 nan 0.000 0.430 399 R N 0.784 121.284 120.500 -0.000 0.000 2.139 399 R HA 0.007 4.347 4.340 -0.001 0.000 0.243 399 R C 2.583 178.883 176.300 0.001 0.000 1.145 399 R CA 1.867 57.965 56.100 -0.002 0.000 0.976 399 R CB -0.568 29.728 30.300 -0.007 0.000 0.866 399 R HN 0.554 nan 8.270 nan 0.000 0.449 400 M N -0.409 119.193 119.600 0.004 0.000 2.229 400 M HA -0.120 4.359 4.480 -0.001 0.000 0.264 400 M C 2.109 178.416 176.300 0.013 0.000 1.063 400 M CA 1.565 56.871 55.300 0.009 0.000 1.114 400 M CB -0.135 32.473 32.600 0.013 0.000 1.387 400 M HN 0.086 nan 8.290 nan 0.000 0.420 401 R N 0.097 120.603 120.500 0.011 0.000 2.062 401 R HA -0.044 4.295 4.340 -0.001 0.000 0.231 401 R C 2.321 178.628 176.300 0.012 0.000 1.136 401 R CA 1.234 57.341 56.100 0.012 0.000 0.948 401 R CB -0.336 29.970 30.300 0.010 0.000 0.845 401 R HN 0.384 nan 8.270 nan 0.000 0.430 402 R N 0.714 121.220 120.500 0.009 0.000 2.094 402 R HA -0.142 4.198 4.340 -0.001 0.000 0.239 402 R C 2.406 178.713 176.300 0.011 0.000 1.137 402 R CA 1.650 57.755 56.100 0.009 0.000 0.943 402 R CB -0.664 29.640 30.300 0.005 0.000 0.850 402 R HN 0.215 nan 8.270 nan 0.000 0.433 403 I N 0.931 121.507 120.570 0.010 0.000 2.113 403 I HA -0.373 3.796 4.170 -0.001 0.000 0.242 403 I C 2.680 178.810 176.117 0.021 0.000 1.064 403 I CA 1.531 62.838 61.300 0.012 0.000 1.320 403 I CB -0.617 37.387 38.000 0.007 0.000 1.028 403 I HN 0.281 nan 8.210 nan 0.000 0.406 404 A N 1.504 124.338 122.820 0.022 0.000 1.849 404 A HA -0.322 3.997 4.320 -0.001 0.000 0.216 404 A C 2.154 179.754 177.584 0.026 0.000 1.225 404 A CA 2.476 54.529 52.037 0.027 0.000 0.653 404 A CB -1.290 17.725 19.000 0.024 0.000 0.844 404 A HN 0.644 nan 8.150 nan 0.000 0.453 405 E N -0.700 119.513 120.200 0.021 0.000 2.208 405 E HA -0.172 4.178 4.350 -0.001 0.000 0.202 405 E C 1.708 178.321 176.600 0.021 0.000 1.014 405 E CA 1.393 57.804 56.400 0.019 0.000 0.819 405 E CB -0.916 28.794 29.700 0.015 0.000 0.735 405 E HN 0.527 nan 8.360 nan 0.000 0.469 406 G N 0.722 109.535 108.800 0.022 0.000 2.559 406 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.216 406 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.216 406 G C 1.560 176.479 174.900 0.032 0.000 1.126 406 G CA 0.824 45.938 45.100 0.024 0.000 0.778 406 G HN 0.456 nan 8.290 nan 0.000 0.543 407 S N -2.222 113.499 115.700 0.035 0.000 2.549 407 S HA 0.422 4.891 4.470 -0.001 0.000 0.225 407 S C 1.635 176.258 174.600 0.039 0.000 1.039 407 S CA 0.952 59.178 58.200 0.043 0.000 0.942 407 S CB 0.581 63.813 63.200 0.054 0.000 0.881 407 S HN 1.368 nan 8.310 nan 0.000 0.503 408 G N 1.194 110.013 108.800 0.032 0.000 2.159 408 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.227 408 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.227 408 G C -0.074 174.843 174.900 0.028 0.000 0.986 408 G CA 0.232 45.348 45.100 0.027 0.000 0.651 408 G HN 0.494 nan 8.290 nan 0.000 0.523 409 L N -0.514 120.729 121.223 0.033 0.000 2.491 409 L HA 0.825 5.165 4.340 -0.001 0.000 0.264 409 L C 0.523 177.411 176.870 0.030 0.000 1.053 409 L CA -1.084 53.776 54.840 0.034 0.000 0.858 409 L CB 1.047 43.133 42.059 0.045 0.000 1.519 409 L HN 0.242 nan 8.230 nan 0.000 0.508 410 E N -0.825 119.393 120.200 0.030 0.000 2.221 410 E HA 0.251 4.601 4.350 -0.001 0.000 0.268 410 E C 0.458 177.076 176.600 0.030 0.000 0.933 410 E CA -0.686 55.730 56.400 0.026 0.000 0.809 410 E CB 2.328 32.041 29.700 0.023 0.000 1.190 410 E HN 0.360 nan 8.360 nan 0.000 0.406 411 V N 3.205 123.135 119.914 0.027 0.000 2.242 411 V HA -0.360 3.759 4.120 -0.001 0.000 0.257 411 V C 2.036 178.150 176.094 0.034 0.000 1.073 411 V CA 2.354 64.671 62.300 0.028 0.000 1.058 411 V CB -0.737 31.099 31.823 0.023 0.000 0.664 411 V HN 0.735 nan 8.190 nan 0.000 0.451 412 E N -0.170 120.049 120.200 0.032 0.000 2.130 412 E HA -0.257 4.092 4.350 -0.001 0.000 0.196 412 E C 2.148 178.776 176.600 0.047 0.000 0.998 412 E CA 1.609 58.031 56.400 0.036 0.000 0.806 412 E CB -0.387 29.331 29.700 0.031 0.000 0.738 412 E HN 0.755 nan 8.360 nan 0.000 0.459 413 E N 0.262 120.491 120.200 0.048 0.000 2.038 413 E HA -0.141 4.208 4.350 -0.001 0.000 0.195 413 E C 2.192 178.838 176.600 0.077 0.000 1.000 413 E CA 1.348 57.785 56.400 0.061 0.000 0.803 413 E CB -0.058 29.678 29.700 0.059 0.000 0.750 413 E HN 0.037 nan 8.360 nan 0.000 0.448 414 V N 1.300 121.257 119.914 0.071 0.000 2.568 414 V HA -0.264 3.855 4.120 -0.001 0.000 0.253 414 V C 2.172 178.323 176.094 0.095 0.000 1.072 414 V CA 1.665 64.015 62.300 0.084 0.000 1.084 414 V CB -0.522 31.335 31.823 0.056 0.000 0.676 414 V HN 0.217 nan 8.190 nan 0.000 0.469 415 R N -0.253 120.292 120.500 0.075 0.000 2.075 415 R HA -0.161 4.178 4.340 -0.001 0.000 0.232 415 R C 2.363 178.718 176.300 0.091 0.000 1.126 415 R CA 1.519 57.663 56.100 0.074 0.000 0.963 415 R CB -0.251 30.082 30.300 0.054 0.000 0.858 415 R HN 0.455 nan 8.270 nan 0.000 0.435 416 E N 1.241 121.491 120.200 0.083 0.000 2.017 416 E HA -0.140 4.210 4.350 -0.001 0.000 0.193 416 E C 1.906 178.559 176.600 0.087 0.000 0.997 416 E CA 1.236 57.687 56.400 0.085 0.000 0.804 416 E CB -0.316 29.428 29.700 0.074 0.000 0.757 416 E HN 0.137 nan 8.360 nan 0.000 0.448 417 L N 0.159 121.427 121.223 0.075 0.000 1.965 417 L HA -0.301 4.038 4.340 -0.001 0.000 0.226 417 L C 2.654 179.650 176.870 0.209 0.000 1.083 417 L CA 1.829 56.669 54.840 -0.001 0.000 0.790 417 L CB -0.936 41.265 42.059 0.236 0.000 0.898 417 L HN 0.263 nan 8.230 nan 0.000 0.439 418 L N -0.535 120.949 121.223 0.435 0.000 2.197 418 L HA -0.257 4.082 4.340 -0.001 0.000 0.215 418 L C 2.487 179.524 176.870 0.279 0.000 1.095 418 L CA 1.266 56.374 54.840 0.446 0.000 0.764 418 L CB -0.483 41.682 42.059 0.176 0.000 0.897 418 L HN 0.360 nan 8.230 nan 0.000 0.436 419 E N -0.692 119.613 120.200 0.174 0.000 2.230 419 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 419 E C 1.824 178.491 176.600 0.111 0.000 0.987 419 E CA 0.593 57.063 56.400 0.116 0.000 0.841 419 E CB -0.149 29.608 29.700 0.094 0.000 0.783 419 E HN 0.424 nan 8.360 nan 0.000 0.481 420 W N 0.029 121.245 121.300 -0.141 0.000 2.380 420 W HA -0.207 4.452 4.660 -0.001 0.000 0.317 420 W C 1.378 177.767 176.519 -0.217 0.000 1.196 420 W CA 2.024 59.243 57.345 -0.211 0.000 1.307 420 W CB -0.783 28.457 29.460 -0.366 0.000 1.157 420 W HN 0.100 nan 8.180 nan 0.000 0.483 421 Y N 1.499 121.840 120.300 0.067 0.000 2.030 421 Y HA -0.435 4.114 4.550 -0.001 0.000 0.272 421 Y C 2.590 178.337 175.900 -0.255 0.000 1.185 421 Y CA 2.116 60.092 58.100 -0.206 0.000 1.120 421 Y CB -1.498 36.933 38.460 -0.049 0.000 0.955 421 Y HN 0.036 nan 8.280 nan 0.000 0.495 422 N N 0.159 118.886 118.700 0.045 0.000 2.149 422 N HA -0.227 4.513 4.740 -0.001 0.000 0.188 422 N C 1.498 176.946 175.510 -0.104 0.000 1.019 422 N CA 1.515 54.551 53.050 -0.023 0.000 0.857 422 N CB -0.833 37.660 38.487 0.010 0.000 0.997 422 N HN 0.569 nan 8.380 nan 0.000 0.426 423 N N 0.223 118.829 118.700 -0.157 0.000 2.309 423 N HA -0.066 4.673 4.740 -0.001 0.000 0.182 423 N C 1.831 177.181 175.510 -0.267 0.000 1.018 423 N CA 0.359 53.301 53.050 -0.180 0.000 0.876 423 N CB 0.070 38.464 38.487 -0.156 0.000 0.972 423 N HN 0.187 nan 8.380 nan 0.000 0.434 424 M N 0.530 119.860 119.600 -0.449 0.000 2.134 424 M HA -0.070 4.409 4.480 -0.001 0.000 0.262 424 M C 1.373 177.529 176.300 -0.240 0.000 1.076 424 M CA 1.270 56.303 55.300 -0.445 0.000 1.143 424 M CB -0.039 32.098 32.600 -0.772 0.000 1.346 424 M HN 0.086 nan 8.290 nan 0.000 0.421 425 N N 0.753 119.336 118.700 -0.195 0.000 2.205 425 N HA -0.157 4.582 4.740 -0.001 0.000 0.186 425 N C 1.626 177.083 175.510 -0.087 0.000 1.015 425 N CA 1.307 54.290 53.050 -0.112 0.000 0.862 425 N CB -0.447 37.991 38.487 -0.081 0.000 0.986 425 N HN 0.485 nan 8.380 nan 0.000 0.429 426 R N 0.410 120.855 120.500 -0.093 0.000 2.115 426 R HA 0.065 4.404 4.340 -0.001 0.000 0.230 426 R C 2.214 178.476 176.300 -0.063 0.000 1.111 426 R CA 0.545 56.605 56.100 -0.066 0.000 0.976 426 R CB -0.162 30.101 30.300 -0.061 0.000 0.870 426 R HN 0.227 nan 8.270 nan 0.000 0.445 427 L N 0.538 121.711 121.223 -0.084 0.000 1.993 427 L HA -0.148 4.191 4.340 -0.001 0.000 0.206 427 L C 2.444 179.284 176.870 -0.051 0.000 1.074 427 L CA 1.193 55.994 54.840 -0.066 0.000 0.746 427 L CB -0.751 41.260 42.059 -0.081 0.000 0.896 427 L HN 0.152 nan 8.230 nan 0.000 0.435 428 L N 0.025 121.213 121.223 -0.058 0.000 1.991 428 L HA -0.335 4.004 4.340 -0.001 0.000 0.221 428 L C 2.730 179.582 176.870 -0.029 0.000 1.079 428 L CA 1.772 56.590 54.840 -0.038 0.000 0.778 428 L CB -0.889 41.145 42.059 -0.041 0.000 0.893 428 L HN 0.295 nan 8.230 nan 0.000 0.437 429 K N -0.641 119.738 120.400 -0.035 0.000 2.001 429 K HA -0.302 4.017 4.320 -0.001 0.000 0.223 429 K C 2.067 178.654 176.600 -0.022 0.000 1.055 429 K CA 2.164 58.435 56.287 -0.027 0.000 0.965 429 K CB -0.428 32.054 32.500 -0.030 0.000 0.730 429 K HN 0.085 nan 8.250 nan 0.000 0.449 430 M N 1.378 120.963 119.600 -0.024 0.000 2.153 430 M HA -0.211 4.268 4.480 -0.001 0.000 0.253 430 M C 1.830 178.121 176.300 -0.014 0.000 1.081 430 M CA 1.481 56.770 55.300 -0.019 0.000 1.076 430 M CB -0.491 32.096 32.600 -0.022 0.000 1.350 430 M HN 0.052 nan 8.290 nan 0.000 0.401 431 V N -0.564 119.341 119.914 -0.014 0.000 2.495 431 V HA -0.282 3.837 4.120 -0.001 0.000 0.260 431 V C 1.423 177.514 176.094 -0.006 0.000 1.097 431 V CA 2.070 64.365 62.300 -0.009 0.000 1.105 431 V CB -1.173 30.646 31.823 -0.007 0.000 0.678 431 V HN 0.641 nan 8.190 nan 0.000 0.469 432 K N 0.000 120.396 120.400 -0.007 0.000 2.780 432 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 432 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 432 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 432 K HN 0.000 nan 8.250 nan 0.000 0.543