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 2z78_1_B DATA FIRST_RESID 4 DATA SEQUENCE NKMEAKIDEL INNDPVWSSQ NESLISKPYN HILLKPGKNF RLNLIVQINR DATA SEQUENCE VMNLPKDQLA IVSQIVELLH NSSLLIDDIE DNAPLRRGQT TSHLIFGVPS DATA SEQUENCE TINTANYMYF RAMQLVSQLT TKEPLYHNLI TIFNEELINL HRGQGLDIYW DATA SEQUENCE RDFLPEIIPT QEMYLNMVMN KTGGLFRLTL RLMEALSPSS XXXHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ MSXXXGFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKNDNENKYL PXXXXXXXXX XXXXXELLYI IDHLSEL 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.510 175.510 0.000 0.000 1.280 4 N CA 0.000 53.050 53.050 0.000 0.000 0.885 4 N CB 0.000 38.487 38.487 0.000 0.000 1.341 5 K N 1.087 121.487 120.400 0.000 0.000 2.243 5 K HA 0.206 4.526 4.320 0.000 0.000 0.201 5 K C 1.796 178.396 176.600 0.001 0.000 1.051 5 K CA 0.708 56.995 56.287 0.000 0.000 0.970 5 K CB -0.079 32.422 32.500 0.000 0.000 0.755 5 K HN 0.274 nan 8.250 nan 0.000 0.465 6 M N 0.663 120.263 119.600 0.001 0.000 2.067 6 M HA -0.186 4.295 4.480 0.000 0.000 0.260 6 M C 1.488 177.789 176.300 0.001 0.000 1.069 6 M CA 1.926 57.227 55.300 0.001 0.000 1.117 6 M CB -0.429 32.171 32.600 0.001 0.000 1.334 6 M HN 0.198 nan 8.290 nan 0.000 0.407 7 E N -0.145 120.056 120.200 0.001 0.000 2.118 7 E HA -0.174 4.176 4.350 0.000 0.000 0.195 7 E C 1.946 178.547 176.600 0.001 0.000 0.992 7 E CA 1.344 57.744 56.400 0.001 0.000 0.804 7 E CB -0.105 29.595 29.700 0.000 0.000 0.741 7 E HN 0.671 nan 8.360 nan 0.000 0.458 8 A N 1.394 124.214 122.820 0.001 0.000 1.902 8 A HA -0.223 4.097 4.320 0.000 0.000 0.217 8 A C 1.944 179.529 177.584 0.002 0.000 1.181 8 A CA 1.466 53.503 52.037 0.001 0.000 0.623 8 A CB -0.269 18.732 19.000 0.001 0.000 0.818 8 A HN 0.062 nan 8.150 nan 0.000 0.443 9 K N -0.626 119.775 120.400 0.002 0.000 2.097 9 K HA -0.054 4.266 4.320 0.000 0.000 0.205 9 K C 1.764 178.365 176.600 0.003 0.000 1.050 9 K CA 1.128 57.416 56.287 0.003 0.000 0.938 9 K CB -0.251 32.251 32.500 0.003 0.000 0.718 9 K HN 0.376 nan 8.250 nan 0.000 0.442 10 I N 1.564 122.136 120.570 0.003 0.000 2.252 10 I HA -0.226 3.944 4.170 0.000 0.000 0.245 10 I C 2.075 178.193 176.117 0.003 0.000 1.102 10 I CA 1.502 62.803 61.300 0.003 0.000 1.385 10 I CB -0.999 37.002 38.000 0.002 0.000 1.064 10 I HN 0.212 nan 8.210 nan 0.000 0.414 11 D N 0.794 121.195 120.400 0.002 0.000 2.104 11 D HA -0.278 4.362 4.640 0.000 0.000 0.194 11 D C 2.215 178.517 176.300 0.002 0.000 0.994 11 D CA 1.601 55.602 54.000 0.002 0.000 0.830 11 D CB 0.063 40.863 40.800 0.001 0.000 0.959 11 D HN 0.378 nan 8.370 nan 0.000 0.452 12 E N -0.733 119.469 120.200 0.003 0.000 2.077 12 E HA -0.202 4.149 4.350 0.000 0.000 0.193 12 E C 2.133 178.737 176.600 0.006 0.000 0.989 12 E CA 0.670 57.073 56.400 0.004 0.000 0.800 12 E CB -0.182 29.521 29.700 0.005 0.000 0.746 12 E HN 0.307 nan 8.360 nan 0.000 0.452 13 L N 1.557 122.784 121.223 0.007 0.000 1.989 13 L HA -0.163 4.177 4.340 0.000 0.000 0.211 13 L C 2.426 179.300 176.870 0.007 0.000 1.071 13 L CA 1.943 56.788 54.840 0.009 0.000 0.749 13 L CB -0.498 41.566 42.059 0.008 0.000 0.890 13 L HN 0.439 nan 8.230 nan 0.000 0.431 14 I N -3.634 116.939 120.570 0.004 0.000 2.830 14 I HA -0.093 4.077 4.170 0.000 0.000 0.263 14 I C 1.355 177.472 176.117 0.001 0.000 1.230 14 I CA 1.140 62.441 61.300 0.002 0.000 1.480 14 I CB -0.621 37.379 38.000 0.000 0.000 1.095 14 I HN 0.275 nan 8.210 nan 0.000 0.455 15 N N 1.719 120.420 118.700 0.002 0.000 2.336 15 N HA 0.142 4.882 4.740 0.000 0.000 0.189 15 N C -0.401 175.111 175.510 0.003 0.000 1.113 15 N CA 0.138 53.189 53.050 0.001 0.000 0.858 15 N CB 0.151 38.639 38.487 0.001 0.000 0.970 15 N HN 0.608 nan 8.380 nan 0.000 0.471 16 N N -0.115 118.588 118.700 0.006 0.000 2.457 16 N HA 0.193 4.933 4.740 0.000 0.000 0.290 16 N C -1.106 174.410 175.510 0.010 0.000 1.232 16 N CA -0.786 52.269 53.050 0.009 0.000 0.852 16 N CB 1.442 39.937 38.487 0.013 0.000 1.313 16 N HN -0.110 nan 8.380 nan 0.000 0.522 17 D N 1.185 121.593 120.400 0.013 0.000 2.368 17 D HA 0.133 4.773 4.640 0.000 0.000 0.240 17 D C -2.025 174.290 176.300 0.025 0.000 1.169 17 D CA -0.581 53.427 54.000 0.013 0.000 0.906 17 D CB 0.114 40.925 40.800 0.017 0.000 1.187 17 D HN 0.285 nan 8.370 nan 0.000 0.435 18 P HA 0.009 nan 4.420 nan 0.000 0.268 18 P C -0.344 177.008 177.300 0.087 0.000 1.205 18 P CA -0.211 62.913 63.100 0.040 0.000 0.771 18 P CB 0.479 32.187 31.700 0.014 0.000 0.858 19 V N 4.632 124.609 119.914 0.104 0.000 2.508 19 V HA 0.172 4.292 4.120 0.000 0.000 0.281 19 V C 0.069 176.318 176.094 0.259 0.000 1.041 19 V CA 0.055 62.434 62.300 0.132 0.000 1.016 19 V CB 0.291 32.161 31.823 0.078 0.000 0.984 19 V HN 0.643 nan 8.190 nan 0.000 0.478 20 W N 5.313 126.606 121.300 -0.012 0.000 3.132 20 W HA 0.504 5.164 4.660 -0.000 0.000 0.337 20 W C -0.146 176.368 176.519 -0.008 0.000 1.082 20 W CA -0.657 56.679 57.345 -0.015 0.000 1.242 20 W CB 2.362 31.813 29.460 -0.015 0.000 1.354 20 W HN 0.674 nan 8.180 nan 0.000 0.461 21 S N 1.487 116.899 115.700 -0.480 0.000 2.722 21 S HA 0.360 4.830 4.470 0.000 0.000 0.292 21 S C 1.015 175.347 174.600 -0.447 0.000 1.135 21 S CA 0.037 58.025 58.200 -0.353 0.000 1.003 21 S CB 1.696 64.728 63.200 -0.279 0.000 1.067 21 S HN 0.468 nan 8.310 nan 0.000 0.546 22 S N 0.350 115.920 115.700 -0.218 0.000 2.428 22 S HA -0.111 4.359 4.470 0.000 0.000 0.230 22 S C 1.576 176.065 174.600 -0.185 0.000 1.014 22 S CA 0.600 58.714 58.200 -0.144 0.000 0.957 22 S CB -0.672 62.495 63.200 -0.055 0.000 0.784 22 S HN 0.684 nan 8.310 nan 0.000 0.499 23 Q N 2.168 121.841 119.800 -0.212 0.000 2.079 23 Q HA 0.055 4.395 4.340 0.000 0.000 0.200 23 Q C 1.998 177.821 176.000 -0.294 0.000 0.974 23 Q CA 1.475 57.164 55.803 -0.191 0.000 0.840 23 Q CB -0.478 28.164 28.738 -0.159 0.000 0.898 23 Q HN 0.509 nan 8.270 nan 0.000 0.430 24 N N 0.395 118.766 118.700 -0.548 0.000 2.058 24 N HA -0.186 4.554 4.740 0.000 0.000 0.191 24 N C 1.665 176.825 175.510 -0.584 0.000 1.037 24 N CA 1.304 53.840 53.050 -0.857 0.000 0.848 24 N CB -0.363 36.952 38.487 -1.954 0.000 1.021 24 N HN 0.213 nan 8.380 nan 0.000 0.422 25 E N 0.923 120.833 120.200 -0.483 0.000 2.097 25 E HA -0.094 4.256 4.350 0.000 0.000 0.196 25 E C 1.834 178.471 176.600 0.062 0.000 1.000 25 E CA 1.300 57.753 56.400 0.090 0.000 0.804 25 E CB -0.265 29.538 29.700 0.170 0.000 0.740 25 E HN 0.191 nan 8.360 nan 0.000 0.454 26 S N -0.331 115.351 115.700 -0.030 0.000 2.355 26 S HA -0.081 4.389 4.470 0.000 0.000 0.222 26 S C 1.907 176.506 174.600 -0.002 0.000 1.031 26 S CA 1.068 59.267 58.200 -0.000 0.000 0.993 26 S CB -0.290 62.899 63.200 -0.018 0.000 0.859 26 S HN 0.257 nan 8.310 nan 0.000 0.453 27 L N 1.214 122.417 121.223 -0.034 0.000 2.042 27 L HA -0.123 4.217 4.340 0.000 0.000 0.210 27 L C 1.967 178.844 176.870 0.011 0.000 1.076 27 L CA 0.856 55.690 54.840 -0.010 0.000 0.749 27 L CB -0.651 41.393 42.059 -0.026 0.000 0.893 27 L HN 0.312 nan 8.230 nan 0.000 0.432 28 I N -0.809 119.788 120.570 0.045 0.000 2.756 28 I HA -0.150 4.020 4.170 0.000 0.000 0.262 28 I C 2.274 178.425 176.117 0.056 0.000 1.225 28 I CA 1.125 62.455 61.300 0.051 0.000 1.472 28 I CB -1.155 36.876 38.000 0.052 0.000 1.094 28 I HN 0.136 nan 8.210 nan 0.000 0.454 29 S N 0.339 116.082 115.700 0.072 0.000 2.528 29 S HA 0.030 4.500 4.470 0.000 0.000 0.219 29 S C 1.770 176.375 174.600 0.008 0.000 0.985 29 S CA 0.039 58.301 58.200 0.103 0.000 0.914 29 S CB 0.129 63.415 63.200 0.143 0.000 0.776 29 S HN 0.422 nan 8.310 nan 0.000 0.526 30 K N 1.711 122.020 120.400 -0.152 0.000 2.089 30 K HA -0.133 4.188 4.320 0.000 0.000 0.210 30 K C -0.996 175.114 176.600 -0.817 0.000 1.048 30 K CA 1.592 57.612 56.287 -0.445 0.000 0.926 30 K CB -1.197 30.971 32.500 -0.554 0.000 0.714 30 K HN 0.285 nan 8.250 nan 0.000 0.448 31 P HA -0.163 nan 4.420 nan 0.000 0.217 31 P C 1.002 178.244 177.300 -0.097 0.000 1.150 31 P CA 1.008 63.823 63.100 -0.475 0.000 0.832 31 P CB 0.014 31.626 31.700 -0.146 0.000 0.787 32 Y N 0.914 121.140 120.300 -0.123 0.000 2.153 32 Y HA -0.149 4.402 4.550 0.000 0.000 0.289 32 Y C 1.976 177.868 175.900 -0.014 0.000 1.127 32 Y CA 1.570 59.649 58.100 -0.034 0.000 1.131 32 Y CB -0.928 37.527 38.460 -0.007 0.000 0.995 32 Y HN -0.142 nan 8.280 nan 0.000 0.505 33 N N -0.521 118.185 118.700 0.010 0.000 2.205 33 N HA -0.245 4.495 4.740 0.000 0.000 0.186 33 N C 1.725 177.201 175.510 -0.056 0.000 1.015 33 N CA 1.728 54.762 53.050 -0.027 0.000 0.862 33 N CB -0.791 37.723 38.487 0.044 0.000 0.986 33 N HN 0.549 nan 8.380 nan 0.000 0.429 34 H N 0.768 119.783 119.070 -0.092 0.000 2.352 34 H HA 0.066 4.622 4.556 -0.000 0.000 0.299 34 H C 2.026 177.331 175.328 -0.039 0.000 1.097 34 H CA 1.344 57.396 56.048 0.008 0.000 1.311 34 H CB -0.302 29.560 29.762 0.167 0.000 1.377 34 H HN 0.201 nan 8.280 nan 0.000 0.504 35 I N -0.177 120.302 120.570 -0.152 0.000 2.676 35 I HA -0.145 4.025 4.170 0.000 0.000 0.259 35 I C 1.427 177.398 176.117 -0.242 0.000 1.194 35 I CA 0.527 61.705 61.300 -0.202 0.000 1.473 35 I CB 0.026 37.939 38.000 -0.146 0.000 1.096 35 I HN 0.311 nan 8.210 nan 0.000 0.443 36 L N 0.117 121.171 121.223 -0.282 0.000 2.201 36 L HA -0.181 4.159 4.340 0.000 0.000 0.212 36 L C 2.294 179.085 176.870 -0.132 0.000 1.105 36 L CA 0.951 55.666 54.840 -0.209 0.000 0.775 36 L CB -0.471 41.476 42.059 -0.187 0.000 0.913 36 L HN 0.312 nan 8.230 nan 0.000 0.440 37 L N -0.035 121.093 121.223 -0.158 0.000 2.353 37 L HA -0.154 4.186 4.340 0.000 0.000 0.220 37 L C 1.529 178.338 176.870 -0.101 0.000 1.133 37 L CA 0.707 55.474 54.840 -0.122 0.000 0.798 37 L CB -0.557 41.405 42.059 -0.163 0.000 0.922 37 L HN 0.213 nan 8.230 nan 0.000 0.445 38 K N 2.263 122.591 120.400 -0.119 0.000 2.350 38 K HA 0.173 4.493 4.320 0.000 0.000 0.279 38 K C -2.186 174.399 176.600 -0.024 0.000 1.027 38 K CA -1.382 54.863 56.287 -0.070 0.000 0.969 38 K CB 0.980 33.436 32.500 -0.073 0.000 0.954 38 K HN -0.131 nan 8.250 nan 0.000 0.474 39 P HA 0.269 nan 4.420 nan 0.000 0.279 39 P C 0.213 177.544 177.300 0.053 0.000 1.276 39 P CA -0.035 63.082 63.100 0.029 0.000 0.801 39 P CB 1.192 32.913 31.700 0.035 0.000 1.127 40 G N -0.402 108.447 108.800 0.082 0.000 3.110 40 G HA2 -0.184 3.776 3.960 0.000 0.000 0.205 40 G HA3 -0.184 3.776 3.960 0.000 0.000 0.205 40 G C 1.155 176.133 174.900 0.129 0.000 1.019 40 G CA 0.364 45.533 45.100 0.115 0.000 0.826 40 G HN 0.598 nan 8.290 nan 0.000 0.481 41 K N 0.813 121.269 120.400 0.094 0.000 2.009 41 K HA -0.141 4.179 4.320 0.000 0.000 0.210 41 K C 2.313 178.958 176.600 0.076 0.000 1.049 41 K CA 1.866 58.196 56.287 0.072 0.000 0.929 41 K CB -0.245 32.287 32.500 0.055 0.000 0.714 41 K HN 0.310 nan 8.250 nan 0.000 0.440 42 N N 0.383 119.141 118.700 0.095 0.000 2.094 42 N HA -0.207 4.533 4.740 0.000 0.000 0.191 42 N C 1.666 177.236 175.510 0.099 0.000 1.023 42 N CA 1.281 54.386 53.050 0.092 0.000 0.857 42 N CB -0.528 38.026 38.487 0.111 0.000 1.013 42 N HN 0.173 nan 8.380 nan 0.000 0.426 43 F N 1.543 121.508 119.950 0.024 0.000 2.186 43 F HA -0.046 4.482 4.527 0.001 0.000 0.299 43 F C 2.479 178.278 175.800 -0.001 0.000 1.090 43 F CA 1.083 59.098 58.000 0.026 0.000 1.307 43 F CB -0.007 39.016 39.000 0.038 0.000 1.019 43 F HN -0.102 nan 8.300 nan 0.000 0.489 44 R N -0.521 120.008 120.500 0.049 0.000 2.066 44 R HA -0.132 4.208 4.340 0.000 0.000 0.232 44 R C 2.113 178.358 176.300 -0.091 0.000 1.131 44 R CA 1.338 57.401 56.100 -0.063 0.000 0.955 44 R CB -0.795 29.449 30.300 -0.093 0.000 0.851 44 R HN 0.273 nan 8.270 nan 0.000 0.432 45 L N 1.270 122.460 121.223 -0.054 0.000 2.042 45 L HA -0.208 4.132 4.340 0.000 0.000 0.210 45 L C 1.729 178.553 176.870 -0.076 0.000 1.076 45 L CA 2.009 56.821 54.840 -0.047 0.000 0.749 45 L CB -0.857 41.191 42.059 -0.018 0.000 0.893 45 L HN 0.187 nan 8.230 nan 0.000 0.432 46 N N -0.714 117.913 118.700 -0.122 0.000 2.061 46 N HA -0.263 4.477 4.740 0.000 0.000 0.193 46 N C 1.860 177.281 175.510 -0.148 0.000 1.030 46 N CA 1.948 54.906 53.050 -0.154 0.000 0.856 46 N CB -0.461 37.871 38.487 -0.257 0.000 1.023 46 N HN 0.372 nan 8.380 nan 0.000 0.424 47 L N 0.566 121.676 121.223 -0.189 0.000 2.042 47 L HA -0.041 4.299 4.340 0.000 0.000 0.210 47 L C 1.956 178.804 176.870 -0.038 0.000 1.076 47 L CA 1.564 56.346 54.840 -0.097 0.000 0.749 47 L CB -0.703 41.318 42.059 -0.064 0.000 0.893 47 L HN 0.363 nan 8.230 nan 0.000 0.432 48 I N -1.640 118.901 120.570 -0.048 0.000 2.226 48 I HA -0.272 3.898 4.170 0.000 0.000 0.245 48 I C 2.298 178.403 176.117 -0.020 0.000 1.100 48 I CA 1.151 62.436 61.300 -0.025 0.000 1.374 48 I CB -0.287 37.694 38.000 -0.030 0.000 1.057 48 I HN 0.096 nan 8.210 nan 0.000 0.413 49 V N 0.233 120.128 119.914 -0.032 0.000 2.343 49 V HA -0.256 3.864 4.120 0.000 0.000 0.247 49 V C 2.482 178.562 176.094 -0.024 0.000 1.051 49 V CA 1.515 63.799 62.300 -0.026 0.000 1.036 49 V CB -0.637 31.167 31.823 -0.031 0.000 0.654 49 V HN 0.429 nan 8.190 nan 0.000 0.451 50 Q N -0.297 119.486 119.800 -0.028 0.000 2.079 50 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 50 Q C 2.164 178.154 176.000 -0.016 0.000 0.974 50 Q CA 1.650 57.441 55.803 -0.021 0.000 0.840 50 Q CB -0.448 28.281 28.738 -0.015 0.000 0.898 50 Q HN 0.589 nan 8.270 nan 0.000 0.430 51 I N 1.084 121.653 120.570 -0.002 0.000 2.756 51 I HA -0.193 3.977 4.170 0.000 0.000 0.262 51 I C 2.021 178.134 176.117 -0.007 0.000 1.225 51 I CA 0.545 61.847 61.300 0.003 0.000 1.472 51 I CB -0.276 37.747 38.000 0.039 0.000 1.094 51 I HN 0.270 nan 8.210 nan 0.000 0.454 52 N N 1.071 119.766 118.700 -0.009 0.000 2.494 52 N HA -0.083 4.657 4.740 0.000 0.000 0.182 52 N C 1.804 177.304 175.510 -0.018 0.000 1.076 52 N CA 0.238 53.282 53.050 -0.010 0.000 0.908 52 N CB 0.189 38.671 38.487 -0.008 0.000 0.967 52 N HN 0.340 nan 8.380 nan 0.000 0.449 53 R N -0.231 120.254 120.500 -0.024 0.000 2.189 53 R HA -0.012 4.329 4.340 0.000 0.000 0.223 53 R C 1.831 178.110 176.300 -0.035 0.000 1.092 53 R CA 0.659 56.742 56.100 -0.028 0.000 0.989 53 R CB 0.189 30.469 30.300 -0.032 0.000 0.876 53 R HN 0.094 nan 8.270 nan 0.000 0.457 54 V N -0.089 119.802 119.914 -0.039 0.000 2.949 54 V HA -0.060 4.060 4.120 0.000 0.000 0.245 54 V C 1.818 177.891 176.094 -0.035 0.000 1.086 54 V CA 0.970 63.241 62.300 -0.048 0.000 1.097 54 V CB 0.086 31.869 31.823 -0.067 0.000 0.762 54 V HN 0.199 nan 8.190 nan 0.000 0.470 55 M N -0.577 119.010 119.600 -0.021 0.000 2.357 55 M HA 0.193 4.673 4.480 0.000 0.000 0.266 55 M C 0.747 177.041 176.300 -0.010 0.000 1.095 55 M CA 0.513 55.806 55.300 -0.011 0.000 1.156 55 M CB -0.946 31.654 32.600 -0.000 0.000 1.365 55 M HN 0.392 nan 8.290 nan 0.000 0.447 56 N N 1.514 120.208 118.700 -0.011 0.000 2.756 56 N HA -0.140 4.600 4.740 0.000 0.000 0.248 56 N C -0.847 174.661 175.510 -0.004 0.000 1.062 56 N CA 0.324 53.368 53.050 -0.009 0.000 0.696 56 N CB -2.001 36.479 38.487 -0.011 0.000 0.946 56 N HN 0.371 nan 8.380 nan 0.000 0.548 57 L N 0.858 122.081 121.223 -0.001 0.000 2.417 57 L HA 0.342 4.682 4.340 0.000 0.000 0.268 57 L C -1.190 175.682 176.870 0.002 0.000 1.158 57 L CA -1.302 53.541 54.840 0.003 0.000 0.819 57 L CB 0.102 42.165 42.059 0.007 0.000 1.112 57 L HN -0.073 nan 8.230 nan 0.000 0.458 58 P HA 0.027 nan 4.420 nan 0.000 0.271 58 P C -0.350 176.951 177.300 0.003 0.000 1.238 58 P CA -0.320 62.782 63.100 0.002 0.000 0.794 58 P CB 0.831 32.533 31.700 0.003 0.000 0.959 59 K N 0.357 120.758 120.400 0.002 0.000 2.155 59 K HA -0.053 4.267 4.320 0.000 0.000 0.203 59 K C 1.573 178.176 176.600 0.005 0.000 1.052 59 K CA 1.330 57.619 56.287 0.003 0.000 0.948 59 K CB -0.793 31.708 32.500 0.001 0.000 0.728 59 K HN 0.348 nan 8.250 nan 0.000 0.448 60 D N 0.298 120.702 120.400 0.006 0.000 2.178 60 D HA -0.131 4.509 4.640 0.000 0.000 0.202 60 D C 1.849 178.155 176.300 0.009 0.000 0.974 60 D CA 0.792 54.796 54.000 0.007 0.000 0.841 60 D CB 0.174 40.977 40.800 0.006 0.000 0.953 60 D HN 0.261 nan 8.370 nan 0.000 0.478 61 Q N -0.295 119.510 119.800 0.009 0.000 2.079 61 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 61 Q C 2.143 178.151 176.000 0.014 0.000 0.974 61 Q CA 0.734 56.544 55.803 0.013 0.000 0.840 61 Q CB -0.091 28.655 28.738 0.013 0.000 0.898 61 Q HN 0.181 nan 8.270 nan 0.000 0.430 62 L N 0.462 121.691 121.223 0.010 0.000 2.083 62 L HA -0.096 4.244 4.340 0.000 0.000 0.209 62 L C 2.150 179.026 176.870 0.010 0.000 1.083 62 L CA 2.023 56.869 54.840 0.009 0.000 0.752 62 L CB -0.690 41.372 42.059 0.005 0.000 0.899 62 L HN 0.260 nan 8.230 nan 0.000 0.433 63 A N -0.352 122.474 122.820 0.010 0.000 1.940 63 A HA -0.200 4.120 4.320 0.000 0.000 0.219 63 A C 2.263 179.858 177.584 0.017 0.000 1.176 63 A CA 2.155 54.200 52.037 0.013 0.000 0.631 63 A CB -0.835 18.173 19.000 0.013 0.000 0.814 63 A HN 0.510 nan 8.150 nan 0.000 0.446 64 I N -0.701 119.880 120.570 0.017 0.000 2.202 64 I HA -0.193 3.977 4.170 0.000 0.000 0.242 64 I C 2.362 178.494 176.117 0.025 0.000 1.091 64 I CA 0.975 62.286 61.300 0.019 0.000 1.368 64 I CB -0.307 37.703 38.000 0.017 0.000 1.058 64 I HN 0.149 nan 8.210 nan 0.000 0.410 65 V N 0.019 119.948 119.914 0.024 0.000 2.282 65 V HA -0.354 3.766 4.120 0.000 0.000 0.249 65 V C 2.616 178.724 176.094 0.024 0.000 1.057 65 V CA 2.371 64.688 62.300 0.028 0.000 1.032 65 V CB -0.693 31.143 31.823 0.022 0.000 0.645 65 V HN 0.476 nan 8.190 nan 0.000 0.447 66 S N -1.112 114.598 115.700 0.017 0.000 2.382 66 S HA -0.280 4.190 4.470 0.000 0.000 0.228 66 S C 2.030 176.647 174.600 0.029 0.000 1.027 66 S CA 1.953 60.161 58.200 0.013 0.000 0.991 66 S CB -0.227 62.978 63.200 0.009 0.000 0.823 66 S HN 0.713 nan 8.310 nan 0.000 0.469 67 Q N -0.004 119.817 119.800 0.036 0.000 2.119 67 Q HA -0.007 4.333 4.340 0.000 0.000 0.201 67 Q C 2.143 178.178 176.000 0.059 0.000 0.972 67 Q CA 1.564 57.396 55.803 0.048 0.000 0.847 67 Q CB -0.215 28.545 28.738 0.036 0.000 0.903 67 Q HN 0.595 nan 8.270 nan 0.000 0.433 68 I N -0.359 120.245 120.570 0.057 0.000 2.202 68 I HA -0.247 3.923 4.170 0.000 0.000 0.242 68 I C 2.171 178.340 176.117 0.088 0.000 1.091 68 I CA 0.748 62.098 61.300 0.084 0.000 1.368 68 I CB -0.200 37.859 38.000 0.099 0.000 1.058 68 I HN 0.035 nan 8.210 nan 0.000 0.410 69 V N 0.686 120.632 119.914 0.053 0.000 2.287 69 V HA -0.260 3.860 4.120 0.000 0.000 0.248 69 V C 2.535 178.674 176.094 0.076 0.000 1.053 69 V CA 1.778 64.094 62.300 0.026 0.000 1.027 69 V CB -0.571 31.229 31.823 -0.037 0.000 0.646 69 V HN 0.400 nan 8.190 nan 0.000 0.447 70 E N -0.092 120.162 120.200 0.090 0.000 2.077 70 E HA -0.170 4.180 4.350 0.000 0.000 0.193 70 E C 2.203 178.933 176.600 0.216 0.000 0.989 70 E CA 1.178 57.666 56.400 0.146 0.000 0.800 70 E CB -0.359 29.418 29.700 0.128 0.000 0.746 70 E HN 0.520 nan 8.360 nan 0.000 0.452 71 L N 0.348 121.685 121.223 0.189 0.000 2.017 71 L HA -0.177 4.163 4.340 0.000 0.000 0.208 71 L C 2.613 179.606 176.870 0.204 0.000 1.073 71 L CA 0.931 55.886 54.840 0.191 0.000 0.745 71 L CB -0.448 41.641 42.059 0.049 0.000 0.894 71 L HN 0.097 nan 8.230 nan 0.000 0.432 72 L N -1.284 120.046 121.223 0.179 0.000 2.056 72 L HA -0.236 4.104 4.340 0.000 0.000 0.207 72 L C 2.687 179.668 176.870 0.185 0.000 1.078 72 L CA 1.211 56.166 54.840 0.192 0.000 0.749 72 L CB -0.706 41.389 42.059 0.060 0.000 0.901 72 L HN 0.322 nan 8.230 nan 0.000 0.433 73 H N 0.456 119.559 119.070 0.054 0.000 2.299 73 H HA -0.115 4.441 4.556 0.000 0.000 0.302 73 H C 2.180 177.544 175.328 0.060 0.000 1.078 73 H CA 1.816 57.875 56.048 0.018 0.000 1.323 73 H CB 0.062 29.800 29.762 -0.039 0.000 1.381 73 H HN 0.169 nan 8.280 nan 0.000 0.498 74 N N -0.130 118.589 118.700 0.032 0.000 2.166 74 N HA -0.121 4.619 4.740 0.000 0.000 0.186 74 N C 2.030 177.549 175.510 0.015 0.000 1.019 74 N CA 1.370 54.392 53.050 -0.046 0.000 0.856 74 N CB -0.277 38.199 38.487 -0.018 0.000 0.993 74 N HN 0.310 nan 8.380 nan 0.000 0.426 75 S N 0.491 116.269 115.700 0.129 0.000 2.368 75 S HA -0.103 4.367 4.470 0.000 0.000 0.224 75 S C 2.192 176.794 174.600 0.003 0.000 1.029 75 S CA 1.287 59.510 58.200 0.039 0.000 0.988 75 S CB -0.266 62.869 63.200 -0.108 0.000 0.838 75 S HN 0.583 nan 8.310 nan 0.000 0.462 76 S N 1.887 117.644 115.700 0.094 0.000 2.399 76 S HA 0.019 4.489 4.470 0.000 0.000 0.231 76 S C 1.798 176.386 174.600 -0.020 0.000 1.022 76 S CA 0.729 58.980 58.200 0.085 0.000 0.983 76 S CB -0.615 62.623 63.200 0.063 0.000 0.803 76 S HN 0.438 nan 8.310 nan 0.000 0.480 77 L N 0.508 121.672 121.223 -0.099 0.000 2.072 77 L HA 0.030 4.370 4.340 0.000 0.000 0.205 77 L C 2.675 179.531 176.870 -0.025 0.000 1.079 77 L CA 0.987 55.768 54.840 -0.098 0.000 0.752 77 L CB -0.635 41.309 42.059 -0.192 0.000 0.906 77 L HN 0.321 nan 8.230 nan 0.000 0.436 78 L N -0.261 120.957 121.223 -0.009 0.000 2.012 78 L HA -0.273 4.067 4.340 0.000 0.000 0.210 78 L C 2.494 179.377 176.870 0.021 0.000 1.073 78 L CA 1.569 56.431 54.840 0.037 0.000 0.748 78 L CB -0.363 41.722 42.059 0.044 0.000 0.891 78 L HN 0.228 nan 8.230 nan 0.000 0.431 79 I N -0.388 120.180 120.570 -0.003 0.000 2.286 79 I HA -0.278 3.892 4.170 0.000 0.000 0.245 79 I C 2.173 178.277 176.117 -0.020 0.000 1.104 79 I CA 1.323 62.617 61.300 -0.009 0.000 1.397 79 I CB -0.212 37.804 38.000 0.026 0.000 1.072 79 I HN 0.258 nan 8.210 nan 0.000 0.417 80 D N 0.976 121.370 120.400 -0.010 0.000 2.123 80 D HA -0.247 4.393 4.640 0.000 0.000 0.196 80 D C 1.733 178.024 176.300 -0.016 0.000 0.992 80 D CA 1.546 55.540 54.000 -0.009 0.000 0.833 80 D CB 0.014 40.814 40.800 -0.000 0.000 0.954 80 D HN 0.220 nan 8.370 nan 0.000 0.455 81 D N -0.339 120.059 120.400 -0.003 0.000 2.178 81 D HA -0.106 4.534 4.640 0.000 0.000 0.201 81 D C 2.210 178.423 176.300 -0.145 0.000 0.980 81 D CA 0.526 54.540 54.000 0.023 0.000 0.842 81 D CB -0.087 40.803 40.800 0.150 0.000 0.948 81 D HN 0.415 nan 8.370 nan 0.000 0.472 82 I N 0.973 121.368 120.570 -0.291 0.000 2.233 82 I HA -0.196 3.974 4.170 0.000 0.000 0.243 82 I C 2.165 178.154 176.117 -0.214 0.000 1.093 82 I CA 0.987 62.002 61.300 -0.476 0.000 1.380 82 I CB -0.131 37.678 38.000 -0.318 0.000 1.067 82 I HN -0.091 nan 8.210 nan 0.000 0.413 83 E N 0.571 120.705 120.200 -0.110 0.000 2.204 83 E HA -0.204 4.146 4.350 0.000 0.000 0.195 83 E C 0.841 177.420 176.600 -0.036 0.000 0.990 83 E CA 1.040 57.409 56.400 -0.052 0.000 0.821 83 E CB 0.040 29.728 29.700 -0.021 0.000 0.750 83 E HN 0.475 nan 8.360 nan 0.000 0.477 84 D N -0.354 120.026 120.400 -0.034 0.000 2.369 84 D HA -0.010 4.630 4.640 0.000 0.000 0.211 84 D C -0.009 176.287 176.300 -0.008 0.000 1.077 84 D CA 0.016 54.011 54.000 -0.009 0.000 0.842 84 D CB 0.141 40.946 40.800 0.008 0.000 0.947 84 D HN -0.018 nan 8.370 nan 0.000 0.509 85 N N 0.610 119.293 118.700 -0.028 0.000 2.735 85 N HA -0.216 4.524 4.740 0.000 0.000 0.248 85 N C -0.688 174.870 175.510 0.080 0.000 1.083 85 N CA 0.685 53.747 53.050 0.019 0.000 0.703 85 N CB -1.219 37.274 38.487 0.009 0.000 1.005 85 N HN 0.225 nan 8.380 nan 0.000 0.550 86 A N 0.556 123.437 122.820 0.102 0.000 2.409 86 A HA 0.462 4.782 4.320 0.000 0.000 0.262 86 A C -0.775 176.858 177.584 0.083 0.000 1.113 86 A CA -0.564 51.517 52.037 0.073 0.000 0.790 86 A CB 0.620 19.653 19.000 0.054 0.000 1.046 86 A HN 0.318 nan 8.150 nan 0.000 0.496 87 P HA 0.144 nan 4.420 nan 0.000 0.239 87 P C -0.121 177.115 177.300 -0.108 0.000 1.188 87 P CA 0.637 63.686 63.100 -0.085 0.000 0.794 87 P CB 0.267 31.904 31.700 -0.105 0.000 0.937 88 L N -0.566 120.591 121.223 -0.111 0.000 2.371 88 L HA 0.633 4.973 4.340 0.000 0.000 0.262 88 L C -0.156 176.683 176.870 -0.051 0.000 1.006 88 L CA -1.114 53.663 54.840 -0.106 0.000 0.818 88 L CB 2.660 44.591 42.059 -0.213 0.000 1.354 88 L HN -0.290 nan 8.230 nan 0.000 0.415 89 R N 1.736 122.226 120.500 -0.017 0.000 2.569 89 R HA 0.480 4.820 4.340 0.000 0.000 0.293 89 R C -0.752 175.555 176.300 0.012 0.000 1.186 89 R CA -0.659 55.447 56.100 0.008 0.000 0.956 89 R CB 0.722 31.038 30.300 0.027 0.000 1.196 89 R HN 0.500 nan 8.270 nan 0.000 0.444 90 R N 3.473 123.987 120.500 0.023 0.000 3.332 90 R HA -0.144 4.196 4.340 0.000 0.000 0.263 90 R C 0.871 177.191 176.300 0.034 0.000 1.053 90 R CA 1.366 57.485 56.100 0.033 0.000 0.705 90 R CB -1.824 28.490 30.300 0.023 0.000 1.166 90 R HN 1.382 nan 8.270 nan 0.000 0.427 91 G N -1.447 107.378 108.800 0.041 0.000 2.189 91 G HA2 -0.417 3.543 3.960 0.000 0.000 0.267 91 G HA3 -0.417 3.543 3.960 0.000 0.000 0.267 91 G C 0.113 175.028 174.900 0.026 0.000 0.975 91 G CA 0.813 45.944 45.100 0.052 0.000 0.644 91 G HN 0.510 nan 8.290 nan 0.000 0.537 92 Q N 0.335 120.144 119.800 0.014 0.000 2.266 92 Q HA 0.647 4.987 4.340 0.000 0.000 0.261 92 Q C 0.413 176.436 176.000 0.038 0.000 0.985 92 Q CA -0.140 55.680 55.803 0.027 0.000 0.873 92 Q CB 1.120 29.865 28.738 0.011 0.000 1.306 92 Q HN 0.191 nan 8.270 nan 0.000 0.447 93 T N 2.183 116.773 114.554 0.060 0.000 2.934 93 T HA 0.120 4.470 4.350 0.000 0.000 0.306 93 T C -0.068 174.679 174.700 0.078 0.000 1.042 93 T CA 0.097 62.206 62.100 0.016 0.000 1.145 93 T CB -0.001 68.851 68.868 -0.026 0.000 0.982 93 T HN 0.740 nan 8.240 nan 0.000 0.544 94 T N 1.374 115.907 114.554 -0.035 0.000 2.898 94 T HA 0.152 4.503 4.350 0.000 0.000 0.301 94 T C 1.619 176.288 174.700 -0.052 0.000 1.049 94 T CA -0.831 61.269 62.100 -0.000 0.000 1.095 94 T CB 0.812 69.653 68.868 -0.045 0.000 0.976 94 T HN 0.384 nan 8.240 nan 0.000 0.539 95 S N 1.276 117.056 115.700 0.134 0.000 2.370 95 S HA -0.196 4.274 4.470 0.000 0.000 0.226 95 S C 1.993 176.673 174.600 0.134 0.000 1.033 95 S CA 1.498 59.797 58.200 0.165 0.000 1.011 95 S CB -0.711 62.661 63.200 0.288 0.000 0.852 95 S HN 0.988 nan 8.310 nan 0.000 0.457 96 H N 0.688 119.811 119.070 0.089 0.000 2.456 96 H HA 0.089 4.645 4.556 0.000 0.000 0.296 96 H C 1.785 177.119 175.328 0.010 0.000 1.079 96 H CA 0.901 56.988 56.048 0.065 0.000 1.322 96 H CB -0.661 29.127 29.762 0.044 0.000 1.388 96 H HN 0.366 nan 8.280 nan 0.000 0.538 97 L N 0.199 121.141 121.223 -0.467 0.000 2.478 97 L HA 0.035 4.375 4.340 0.000 0.000 0.223 97 L C 2.107 178.826 176.870 -0.252 0.000 1.140 97 L CA 0.431 55.076 54.840 -0.325 0.000 0.842 97 L CB -0.016 41.821 42.059 -0.370 0.000 0.953 97 L HN 0.209 nan 8.230 nan 0.000 0.452 98 I N -2.143 118.243 120.570 -0.307 0.000 2.947 98 I HA -0.077 4.093 4.170 0.000 0.000 0.263 98 I C 1.499 177.247 176.117 -0.615 0.000 1.130 98 I CA 0.752 61.739 61.300 -0.522 0.000 1.448 98 I CB 0.093 37.593 38.000 -0.834 0.000 1.222 98 I HN -0.001 nan 8.210 nan 0.000 0.453 99 F N 1.194 121.089 119.950 -0.093 0.000 2.749 99 F HA 0.426 4.954 4.527 0.001 0.000 0.300 99 F C 1.206 177.004 175.800 -0.003 0.000 1.103 99 F CA 0.278 58.256 58.000 -0.037 0.000 1.342 99 F CB 0.071 39.060 39.000 -0.018 0.000 1.098 99 F HN 0.081 nan 8.300 nan 0.000 0.586 100 G N 0.109 108.972 108.800 0.104 0.000 2.675 100 G HA2 -0.149 3.811 3.960 0.000 0.000 0.686 100 G HA3 -0.149 3.811 3.960 0.000 0.000 0.686 100 G C 0.337 175.326 174.900 0.148 0.000 1.215 100 G CA -0.620 44.539 45.100 0.098 0.000 0.777 100 G HN -0.111 nan 8.290 nan 0.000 0.638 101 V N 2.279 122.271 119.914 0.131 0.000 2.295 101 V HA -0.118 4.002 4.120 0.000 0.000 0.246 101 V C 0.652 176.792 176.094 0.077 0.000 1.049 101 V CA 2.919 65.281 62.300 0.104 0.000 1.024 101 V CB -1.140 30.714 31.823 0.052 0.000 0.648 101 V HN 0.670 nan 8.190 nan 0.000 0.447 102 P HA -0.116 nan 4.420 nan 0.000 0.214 102 P C 2.039 179.379 177.300 0.067 0.000 1.163 102 P CA 1.820 64.955 63.100 0.057 0.000 0.883 102 P CB -0.117 31.612 31.700 0.049 0.000 0.788 103 S N -1.257 114.497 115.700 0.088 0.000 2.399 103 S HA -0.114 4.356 4.470 0.000 0.000 0.231 103 S C 1.859 176.513 174.600 0.089 0.000 1.022 103 S CA 1.770 60.025 58.200 0.091 0.000 0.983 103 S CB -1.267 62.010 63.200 0.130 0.000 0.803 103 S HN 0.289 nan 8.310 nan 0.000 0.480 104 T N 2.226 116.849 114.554 0.115 0.000 2.857 104 T HA 0.128 4.478 4.350 0.000 0.000 0.266 104 T C 1.723 176.461 174.700 0.065 0.000 1.048 104 T CA 0.753 62.917 62.100 0.108 0.000 1.139 104 T CB -0.259 68.708 68.868 0.164 0.000 0.874 104 T HN 0.309 nan 8.240 nan 0.000 0.455 105 I N 1.879 122.481 120.570 0.052 0.000 2.179 105 I HA -0.187 3.983 4.170 0.000 0.000 0.242 105 I C 2.750 178.888 176.117 0.034 0.000 1.088 105 I CA 1.068 62.387 61.300 0.031 0.000 1.357 105 I CB -0.390 37.631 38.000 0.034 0.000 1.051 105 I HN 0.304 nan 8.210 nan 0.000 0.409 106 N N 0.508 119.237 118.700 0.047 0.000 2.188 106 N HA -0.163 4.577 4.740 0.000 0.000 0.184 106 N C 1.743 177.298 175.510 0.076 0.000 1.018 106 N CA 1.928 55.010 53.050 0.055 0.000 0.858 106 N CB 0.047 38.556 38.487 0.037 0.000 0.989 106 N HN 0.250 nan 8.380 nan 0.000 0.426 107 T N 0.793 115.390 114.554 0.072 0.000 2.746 107 T HA -0.005 4.345 4.350 0.000 0.000 0.267 107 T C 1.959 176.707 174.700 0.079 0.000 1.039 107 T CA 1.336 63.504 62.100 0.114 0.000 1.142 107 T CB -0.392 68.531 68.868 0.092 0.000 0.866 107 T HN 0.437 nan 8.240 nan 0.000 0.444 108 A N 1.940 124.756 122.820 -0.006 0.000 1.902 108 A HA -0.154 4.166 4.320 0.000 0.000 0.217 108 A C 2.145 179.476 177.584 -0.421 0.000 1.181 108 A CA 1.832 53.768 52.037 -0.167 0.000 0.623 108 A CB -0.844 18.051 19.000 -0.175 0.000 0.818 108 A HN 0.614 nan 8.150 nan 0.000 0.443 109 N N -1.957 116.599 118.700 -0.239 0.000 2.188 109 N HA -0.187 4.553 4.740 0.000 0.000 0.184 109 N C 1.766 177.351 175.510 0.124 0.000 1.018 109 N CA 1.403 54.376 53.050 -0.128 0.000 0.858 109 N CB -0.289 38.282 38.487 0.140 0.000 0.989 109 N HN 0.624 nan 8.380 nan 0.000 0.426 110 Y N 1.888 122.208 120.300 0.034 0.000 2.128 110 Y HA -0.160 4.390 4.550 -0.000 0.000 0.284 110 Y C 2.164 178.089 175.900 0.042 0.000 1.154 110 Y CA 1.449 59.605 58.100 0.093 0.000 1.149 110 Y CB -0.227 38.234 38.460 0.000 0.000 0.976 110 Y HN 0.016 nan 8.280 nan 0.000 0.505 111 M N -1.008 118.450 119.600 -0.237 0.000 2.296 111 M HA -0.229 4.251 4.480 0.000 0.000 0.265 111 M C 2.035 178.227 176.300 -0.181 0.000 1.064 111 M CA 1.291 56.359 55.300 -0.386 0.000 1.109 111 M CB -1.593 30.757 32.600 -0.416 0.000 1.396 111 M HN 0.468 nan 8.290 nan 0.000 0.430 112 Y N -0.785 119.396 120.300 -0.199 0.000 2.181 112 Y HA -0.245 4.305 4.550 0.000 0.000 0.288 112 Y C 2.187 177.865 175.900 -0.371 0.000 1.146 112 Y CA 0.802 58.729 58.100 -0.287 0.000 1.164 112 Y CB -0.419 37.757 38.460 -0.474 0.000 0.982 112 Y HN 0.059 nan 8.280 nan 0.000 0.515 113 F N -0.586 119.440 119.950 0.126 0.000 2.325 113 F HA -0.125 4.402 4.527 -0.000 0.000 0.299 113 F C 2.166 177.896 175.800 -0.116 0.000 1.090 113 F CA 0.515 58.528 58.000 0.021 0.000 1.392 113 F CB -0.162 38.848 39.000 0.016 0.000 1.053 113 F HN -0.107 nan 8.300 nan 0.000 0.521 114 R N 0.486 120.888 120.500 -0.163 0.000 2.075 114 R HA -0.017 4.323 4.340 0.000 0.000 0.232 114 R C 2.402 178.632 176.300 -0.117 0.000 1.126 114 R CA 1.156 57.118 56.100 -0.231 0.000 0.963 114 R CB -1.306 28.739 30.300 -0.425 0.000 0.858 114 R HN 0.303 nan 8.270 nan 0.000 0.435 115 A N 1.334 124.119 122.820 -0.059 0.000 1.877 115 A HA -0.155 4.165 4.320 0.000 0.000 0.216 115 A C 2.276 179.804 177.584 -0.094 0.000 1.186 115 A CA 1.544 53.599 52.037 0.030 0.000 0.620 115 A CB -0.524 18.599 19.000 0.204 0.000 0.822 115 A HN 0.259 nan 8.150 nan 0.000 0.443 116 M N -0.920 118.565 119.600 -0.192 0.000 2.106 116 M HA -0.289 4.191 4.480 0.000 0.000 0.259 116 M C 2.405 178.506 176.300 -0.332 0.000 1.068 116 M CA 2.385 57.291 55.300 -0.656 0.000 1.100 116 M CB -0.244 32.169 32.600 -0.312 0.000 1.351 116 M HN 0.642 nan 8.290 nan 0.000 0.404 117 Q N 0.130 119.848 119.800 -0.138 0.000 2.170 117 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 117 Q C 1.912 177.870 176.000 -0.069 0.000 0.976 117 Q CA 1.275 57.032 55.803 -0.075 0.000 0.858 117 Q CB -0.102 28.608 28.738 -0.046 0.000 0.907 117 Q HN 0.600 nan 8.270 nan 0.000 0.433 118 L N -0.466 120.711 121.223 -0.077 0.000 2.131 118 L HA -0.171 4.169 4.340 0.000 0.000 0.210 118 L C 2.252 179.103 176.870 -0.032 0.000 1.092 118 L CA 0.524 55.338 54.840 -0.043 0.000 0.759 118 L CB -0.304 41.739 42.059 -0.027 0.000 0.903 118 L HN 0.151 nan 8.230 nan 0.000 0.435 119 V N -0.051 119.813 119.914 -0.082 0.000 2.332 119 V HA -0.304 3.816 4.120 0.000 0.000 0.248 119 V C 2.567 178.730 176.094 0.115 0.000 1.055 119 V CA 2.115 64.389 62.300 -0.042 0.000 1.038 119 V CB -0.724 30.972 31.823 -0.211 0.000 0.651 119 V HN 0.663 nan 8.190 nan 0.000 0.450 120 S N -0.564 115.232 115.700 0.160 0.000 2.547 120 S HA -0.189 4.281 4.470 0.000 0.000 0.235 120 S C 1.598 176.191 174.600 -0.012 0.000 0.980 120 S CA 1.078 59.368 58.200 0.151 0.000 0.941 120 S CB -0.360 62.795 63.200 -0.075 0.000 0.763 120 S HN 0.737 nan 8.310 nan 0.000 0.532 121 Q N -0.034 119.772 119.800 0.010 0.000 2.319 121 Q HA 0.390 4.730 4.340 0.000 0.000 0.202 121 Q C 1.498 177.506 176.000 0.014 0.000 0.896 121 Q CA -0.055 55.743 55.803 -0.008 0.000 0.942 121 Q CB -0.036 28.695 28.738 -0.012 0.000 1.083 121 Q HN 0.533 nan 8.270 nan 0.000 0.510 122 L N -0.569 120.681 121.223 0.045 0.000 2.240 122 L HA 0.042 4.382 4.340 0.000 0.000 0.211 122 L C 1.076 177.974 176.870 0.047 0.000 1.106 122 L CA 0.757 55.625 54.840 0.047 0.000 0.793 122 L CB 0.379 42.473 42.059 0.060 0.000 0.927 122 L HN 0.060 nan 8.230 nan 0.000 0.446 123 T N -2.614 111.973 114.554 0.056 0.000 2.749 123 T HA 0.229 4.579 4.350 0.000 0.000 0.310 123 T C 0.314 175.018 174.700 0.007 0.000 1.496 123 T CA 0.073 62.198 62.100 0.042 0.000 1.006 123 T CB 1.560 70.473 68.868 0.074 0.000 1.457 123 T HN 0.059 nan 8.240 nan 0.000 0.497 124 T N -0.697 113.853 114.554 -0.007 0.000 3.040 124 T HA 0.363 4.713 4.350 0.000 0.000 0.266 124 T C 0.166 174.857 174.700 -0.015 0.000 1.005 124 T CA -0.345 61.728 62.100 -0.045 0.000 0.906 124 T CB -0.099 68.741 68.868 -0.046 0.000 1.082 124 T HN 0.537 nan 8.240 nan 0.000 0.531 125 K N 2.395 122.811 120.400 0.027 0.000 2.383 125 K HA 0.199 4.519 4.320 0.000 0.000 0.286 125 K C 0.595 177.247 176.600 0.086 0.000 1.051 125 K CA -0.361 55.952 56.287 0.045 0.000 0.974 125 K CB 1.103 33.632 32.500 0.049 0.000 0.968 125 K HN 0.110 nan 8.250 nan 0.000 0.475 126 E N 2.848 123.092 120.200 0.074 0.000 2.077 126 E HA -0.122 4.228 4.350 0.000 0.000 0.193 126 E C -0.889 175.816 176.600 0.175 0.000 0.989 126 E CA 1.442 57.914 56.400 0.120 0.000 0.800 126 E CB -0.984 28.761 29.700 0.074 0.000 0.746 126 E HN 0.518 nan 8.360 nan 0.000 0.452 127 P HA -0.117 nan 4.420 nan 0.000 0.215 127 P C 1.784 179.159 177.300 0.125 0.000 1.157 127 P CA 0.686 63.858 63.100 0.120 0.000 0.863 127 P CB -0.076 31.666 31.700 0.070 0.000 0.787 128 L N -1.383 119.905 121.223 0.108 0.000 2.083 128 L HA -0.177 4.163 4.340 0.000 0.000 0.209 128 L C 2.379 179.326 176.870 0.127 0.000 1.083 128 L CA 1.751 56.648 54.840 0.095 0.000 0.752 128 L CB -1.550 40.557 42.059 0.080 0.000 0.899 128 L HN -0.079 nan 8.230 nan 0.000 0.433 129 Y N -0.371 119.958 120.300 0.048 0.000 2.165 129 Y HA -0.319 4.231 4.550 0.000 0.000 0.286 129 Y C 2.716 178.662 175.900 0.075 0.000 1.155 129 Y CA 2.243 60.363 58.100 0.033 0.000 1.164 129 Y CB -0.727 37.734 38.460 0.001 0.000 0.978 129 Y HN 0.511 nan 8.280 nan 0.000 0.513 130 H N -0.457 118.573 119.070 -0.067 0.000 2.352 130 H HA -0.172 4.384 4.556 0.000 0.000 0.299 130 H C 1.856 177.083 175.328 -0.168 0.000 1.097 130 H CA 1.313 57.262 56.048 -0.165 0.000 1.311 130 H CB 0.057 29.808 29.762 -0.018 0.000 1.377 130 H HN 0.341 nan 8.280 nan 0.000 0.504 131 N N 0.504 119.237 118.700 0.054 0.000 2.166 131 N HA -0.140 4.600 4.740 0.000 0.000 0.186 131 N C 2.081 177.577 175.510 -0.023 0.000 1.019 131 N CA 0.967 54.012 53.050 -0.008 0.000 0.856 131 N CB -0.259 38.227 38.487 -0.002 0.000 0.993 131 N HN 0.405 nan 8.380 nan 0.000 0.426 132 L N 0.490 121.677 121.223 -0.061 0.000 2.017 132 L HA -0.101 4.239 4.340 0.000 0.000 0.208 132 L C 2.098 178.908 176.870 -0.100 0.000 1.073 132 L CA 0.799 55.598 54.840 -0.068 0.000 0.745 132 L CB -0.399 41.621 42.059 -0.065 0.000 0.894 132 L HN 0.106 nan 8.230 nan 0.000 0.432 133 I N -0.100 120.307 120.570 -0.272 0.000 2.286 133 I HA -0.239 3.932 4.170 0.000 0.000 0.248 133 I C 2.545 178.662 176.117 0.001 0.000 1.115 133 I CA 1.617 62.783 61.300 -0.223 0.000 1.392 133 I CB -1.207 36.523 38.000 -0.449 0.000 1.065 133 I HN 0.302 nan 8.210 nan 0.000 0.418 134 T N 1.431 116.000 114.554 0.025 0.000 2.746 134 T HA -0.117 4.233 4.350 0.000 0.000 0.267 134 T C 2.063 176.791 174.700 0.046 0.000 1.039 134 T CA 1.218 63.348 62.100 0.050 0.000 1.142 134 T CB -0.186 68.693 68.868 0.019 0.000 0.866 134 T HN 0.209 nan 8.240 nan 0.000 0.444 135 I N 0.260 120.855 120.570 0.042 0.000 2.127 135 I HA -0.163 4.007 4.170 0.000 0.000 0.241 135 I C 2.103 178.264 176.117 0.075 0.000 1.075 135 I CA 1.490 62.818 61.300 0.046 0.000 1.334 135 I CB -0.404 37.622 38.000 0.044 0.000 1.040 135 I HN 0.170 nan 8.210 nan 0.000 0.405 136 F N 1.919 121.834 119.950 -0.058 0.000 2.091 136 F HA -0.341 4.186 4.527 0.000 0.000 0.299 136 F C 2.439 178.195 175.800 -0.073 0.000 1.103 136 F CA 2.095 60.054 58.000 -0.068 0.000 1.228 136 F CB -0.398 38.556 39.000 -0.077 0.000 0.984 136 F HN 0.082 nan 8.300 nan 0.000 0.477 137 N N 0.715 119.532 118.700 0.194 0.000 2.058 137 N HA -0.204 4.536 4.740 0.000 0.000 0.191 137 N C 1.797 177.287 175.510 -0.033 0.000 1.037 137 N CA 2.030 55.126 53.050 0.077 0.000 0.848 137 N CB -0.380 38.167 38.487 0.101 0.000 1.021 137 N HN 0.511 nan 8.380 nan 0.000 0.422 138 E N 0.038 120.229 120.200 -0.015 0.000 2.058 138 E HA -0.159 4.191 4.350 0.000 0.000 0.194 138 E C 1.617 178.180 176.600 -0.063 0.000 0.997 138 E CA 0.918 57.299 56.400 -0.031 0.000 0.801 138 E CB -0.008 29.683 29.700 -0.015 0.000 0.746 138 E HN 0.369 nan 8.360 nan 0.000 0.450 139 E N 0.469 120.615 120.200 -0.090 0.000 2.152 139 E HA -0.101 4.249 4.350 0.000 0.000 0.192 139 E C 2.176 178.674 176.600 -0.168 0.000 0.983 139 E CA 0.477 56.809 56.400 -0.113 0.000 0.818 139 E CB -0.073 29.562 29.700 -0.109 0.000 0.758 139 E HN 0.234 nan 8.360 nan 0.000 0.467 140 L N 0.378 121.445 121.223 -0.261 0.000 2.093 140 L HA -0.099 4.241 4.340 0.000 0.000 0.208 140 L C 2.368 179.196 176.870 -0.069 0.000 1.085 140 L CA 0.760 55.439 54.840 -0.269 0.000 0.755 140 L CB -0.211 41.556 42.059 -0.487 0.000 0.904 140 L HN 0.065 nan 8.230 nan 0.000 0.435 141 I N -0.336 120.180 120.570 -0.089 0.000 2.226 141 I HA -0.304 3.866 4.170 0.000 0.000 0.245 141 I C 2.090 178.197 176.117 -0.016 0.000 1.100 141 I CA 1.021 62.294 61.300 -0.045 0.000 1.374 141 I CB -0.320 37.651 38.000 -0.048 0.000 1.057 141 I HN 0.355 nan 8.210 nan 0.000 0.413 142 N N 0.693 119.369 118.700 -0.041 0.000 2.120 142 N HA -0.185 4.555 4.740 0.000 0.000 0.188 142 N C 1.851 177.329 175.510 -0.053 0.000 1.024 142 N CA 1.165 54.189 53.050 -0.043 0.000 0.852 142 N CB -0.566 37.895 38.487 -0.043 0.000 1.003 142 N HN 0.231 nan 8.380 nan 0.000 0.424 143 L N 0.722 121.901 121.223 -0.074 0.000 1.990 143 L HA -0.220 4.120 4.340 0.000 0.000 0.213 143 L C 1.962 178.726 176.870 -0.178 0.000 1.072 143 L CA 1.828 56.587 54.840 -0.134 0.000 0.755 143 L CB -0.421 41.518 42.059 -0.200 0.000 0.889 143 L HN 0.216 nan 8.230 nan 0.000 0.432 144 H N -1.160 117.837 119.070 -0.122 0.000 2.389 144 H HA -0.053 4.503 4.556 0.000 0.000 0.299 144 H C 2.364 177.640 175.328 -0.087 0.000 1.081 144 H CA 1.490 57.482 56.048 -0.094 0.000 1.345 144 H CB 0.002 29.707 29.762 -0.094 0.000 1.393 144 H HN 0.251 nan 8.280 nan 0.000 0.520 145 R N -0.342 120.162 120.500 0.007 0.000 2.070 145 R HA -0.100 4.240 4.340 0.000 0.000 0.233 145 R C 2.620 178.852 176.300 -0.113 0.000 1.137 145 R CA 1.259 57.326 56.100 -0.054 0.000 0.945 145 R CB -0.644 29.621 30.300 -0.059 0.000 0.845 145 R HN 0.408 nan 8.270 nan 0.000 0.430 146 G N 0.517 109.248 108.800 -0.115 0.000 2.440 146 G HA2 -0.353 3.607 3.960 0.000 0.000 0.218 146 G HA3 -0.353 3.607 3.960 0.000 0.000 0.218 146 G C 1.378 176.179 174.900 -0.166 0.000 1.154 146 G CA 0.883 45.892 45.100 -0.152 0.000 0.767 146 G HN 0.278 nan 8.290 nan 0.000 0.552 147 Q N 0.589 120.310 119.800 -0.132 0.000 2.084 147 Q HA 0.072 4.412 4.340 0.000 0.000 0.202 147 Q C 2.575 178.515 176.000 -0.099 0.000 0.978 147 Q CA 2.107 57.843 55.803 -0.111 0.000 0.844 147 Q CB -0.968 27.693 28.738 -0.128 0.000 0.898 147 Q HN 0.299 nan 8.270 nan 0.000 0.426 148 G N 0.648 109.397 108.800 -0.085 0.000 2.440 148 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 148 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 148 G C 1.319 176.139 174.900 -0.132 0.000 1.154 148 G CA 0.986 46.050 45.100 -0.060 0.000 0.767 148 G HN 0.398 nan 8.290 nan 0.000 0.552 149 L N 0.868 121.914 121.223 -0.296 0.000 2.027 149 L HA 0.025 4.365 4.340 0.000 0.000 0.206 149 L C 2.267 178.695 176.870 -0.737 0.000 1.074 149 L CA 2.273 56.734 54.840 -0.631 0.000 0.745 149 L CB -0.687 40.898 42.059 -0.789 0.000 0.898 149 L HN 0.189 nan 8.230 nan 0.000 0.433 150 D N -0.506 119.627 120.400 -0.445 0.000 2.116 150 D HA -0.229 4.411 4.640 0.000 0.000 0.193 150 D C 2.234 178.545 176.300 0.019 0.000 0.998 150 D CA 1.772 55.676 54.000 -0.160 0.000 0.836 150 D CB -0.118 40.650 40.800 -0.053 0.000 0.951 150 D HN 0.449 nan 8.370 nan 0.000 0.449 151 I N -0.596 119.977 120.570 0.005 0.000 2.252 151 I HA -0.258 3.912 4.170 0.000 0.000 0.245 151 I C 2.130 178.333 176.117 0.144 0.000 1.102 151 I CA 0.836 62.179 61.300 0.071 0.000 1.385 151 I CB -0.335 37.696 38.000 0.052 0.000 1.064 151 I HN 0.112 nan 8.210 nan 0.000 0.414 152 Y N 0.871 121.172 120.300 0.001 0.000 2.128 152 Y HA -0.301 4.250 4.550 0.001 0.000 0.284 152 Y C 2.319 178.396 175.900 0.296 0.000 1.154 152 Y CA 1.715 59.891 58.100 0.125 0.000 1.149 152 Y CB -0.171 38.234 38.460 -0.091 0.000 0.976 152 Y HN 0.108 nan 8.280 nan 0.000 0.505 153 W N 0.775 122.293 121.300 0.363 0.000 2.335 153 W HA -0.180 4.480 4.660 -0.000 0.000 0.311 153 W C 2.736 179.343 176.519 0.146 0.000 1.213 153 W CA 1.655 59.158 57.345 0.263 0.000 1.274 153 W CB -1.233 28.341 29.460 0.191 0.000 1.148 153 W HN 0.146 nan 8.180 nan 0.000 0.498 154 R N 0.510 121.217 120.500 0.345 0.000 2.073 154 R HA -0.150 4.190 4.340 0.000 0.000 0.234 154 R C 1.502 177.857 176.300 0.092 0.000 1.134 154 R CA 2.058 58.269 56.100 0.185 0.000 0.952 154 R CB -0.460 29.924 30.300 0.141 0.000 0.850 154 R HN -0.063 nan 8.270 nan 0.000 0.433 155 D N -0.738 119.696 120.400 0.056 0.000 2.317 155 D HA -0.074 4.566 4.640 0.000 0.000 0.211 155 D C 0.888 177.035 176.300 -0.254 0.000 0.966 155 D CA 0.871 54.816 54.000 -0.091 0.000 0.876 155 D CB 0.079 40.811 40.800 -0.115 0.000 0.927 155 D HN 0.238 nan 8.370 nan 0.000 0.519 156 F N 0.021 119.852 119.950 -0.199 0.000 2.695 156 F HA 0.195 4.723 4.527 0.001 0.000 0.303 156 F C 0.710 176.481 175.800 -0.048 0.000 1.091 156 F CA -0.668 57.207 58.000 -0.208 0.000 1.300 156 F CB 0.313 39.031 39.000 -0.470 0.000 1.071 156 F HN -0.159 nan 8.300 nan 0.000 0.578 157 L N 3.733 125.025 121.223 0.114 0.000 2.525 157 L HA 0.069 4.409 4.340 0.000 0.000 0.278 157 L C -1.689 175.207 176.870 0.042 0.000 1.218 157 L CA -0.743 54.150 54.840 0.088 0.000 0.878 157 L CB 0.197 42.288 42.059 0.055 0.000 1.127 157 L HN -0.133 nan 8.230 nan 0.000 0.492 158 P HA 0.087 nan 4.420 nan 0.000 0.231 158 P C 0.225 177.580 177.300 0.092 0.000 1.833 158 P CA -0.164 62.971 63.100 0.059 0.000 1.023 158 P CB 0.380 32.101 31.700 0.034 0.000 1.643 159 E N 0.733 121.021 120.200 0.146 0.000 2.072 159 E HA -0.043 4.307 4.350 0.000 0.000 0.191 159 E C 0.069 176.757 176.600 0.146 0.000 0.985 159 E CA 0.835 57.337 56.400 0.170 0.000 0.801 159 E CB 0.109 29.969 29.700 0.268 0.000 0.750 159 E HN 0.325 nan 8.360 nan 0.000 0.452 160 I N 1.618 122.286 120.570 0.163 0.000 2.466 160 I HA 0.308 4.478 4.170 0.000 0.000 0.289 160 I C -0.641 175.440 176.117 -0.060 0.000 1.026 160 I CA -0.612 60.738 61.300 0.083 0.000 1.078 160 I CB 2.091 40.211 38.000 0.201 0.000 1.249 160 I HN -0.014 nan 8.210 nan 0.000 0.429 161 I N 8.197 128.699 120.570 -0.113 0.000 2.354 161 I HA 0.313 4.483 4.170 0.000 0.000 0.286 161 I C -1.979 173.950 176.117 -0.312 0.000 1.007 161 I CA -1.779 59.411 61.300 -0.183 0.000 1.167 161 I CB 1.586 39.546 38.000 -0.067 0.000 1.320 161 I HN 0.291 nan 8.210 nan 0.000 0.458 162 P HA 0.123 nan 4.420 nan 0.000 0.272 162 P C -0.218 176.873 177.300 -0.348 0.000 1.223 162 P CA -0.111 62.588 63.100 -0.668 0.000 0.784 162 P CB 0.830 31.684 31.700 -1.411 0.000 0.923 163 T N -2.111 112.303 114.554 -0.232 0.000 2.897 163 T HA 0.141 4.491 4.350 0.000 0.000 0.278 163 T C 1.311 175.954 174.700 -0.094 0.000 0.981 163 T CA -0.448 61.567 62.100 -0.142 0.000 0.973 163 T CB 1.037 69.862 68.868 -0.072 0.000 1.092 163 T HN 0.501 nan 8.240 nan 0.000 0.543 164 Q N -0.031 119.715 119.800 -0.091 0.000 2.061 164 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 164 Q C 2.161 178.242 176.000 0.135 0.000 0.984 164 Q CA 2.058 57.829 55.803 -0.052 0.000 0.846 164 Q CB -0.209 28.483 28.738 -0.077 0.000 0.902 164 Q HN 0.908 nan 8.270 nan 0.000 0.421 165 E N -0.239 120.029 120.200 0.112 0.000 2.085 165 E HA -0.225 4.125 4.350 0.000 0.000 0.194 165 E C 1.997 178.698 176.600 0.168 0.000 0.994 165 E CA 1.431 57.918 56.400 0.145 0.000 0.801 165 E CB -0.074 29.686 29.700 0.100 0.000 0.743 165 E HN 0.455 nan 8.360 nan 0.000 0.453 166 M N -0.452 119.235 119.600 0.145 0.000 2.132 166 M HA -0.151 4.329 4.480 0.000 0.000 0.263 166 M C 2.206 178.731 176.300 0.375 0.000 1.065 166 M CA 1.490 56.925 55.300 0.224 0.000 1.122 166 M CB -0.376 32.300 32.600 0.126 0.000 1.365 166 M HN 0.250 nan 8.290 nan 0.000 0.411 167 Y N 1.173 121.579 120.300 0.177 0.000 2.181 167 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 167 Y C 1.833 177.892 175.900 0.266 0.000 1.146 167 Y CA 1.610 59.873 58.100 0.272 0.000 1.164 167 Y CB -0.162 38.372 38.460 0.123 0.000 0.982 167 Y HN 0.082 nan 8.280 nan 0.000 0.515 168 L N 0.221 121.673 121.223 0.381 0.000 2.056 168 L HA -0.236 4.104 4.340 0.000 0.000 0.207 168 L C 2.127 179.063 176.870 0.109 0.000 1.078 168 L CA 1.241 56.242 54.840 0.267 0.000 0.749 168 L CB -0.654 41.595 42.059 0.317 0.000 0.901 168 L HN 0.279 nan 8.230 nan 0.000 0.433 169 N N -0.239 118.534 118.700 0.121 0.000 2.166 169 N HA -0.194 4.546 4.740 0.000 0.000 0.186 169 N C 1.833 177.353 175.510 0.016 0.000 1.019 169 N CA 1.155 54.247 53.050 0.070 0.000 0.856 169 N CB -0.234 38.306 38.487 0.088 0.000 0.993 169 N HN 0.275 nan 8.380 nan 0.000 0.426 170 M N 0.937 120.547 119.600 0.015 0.000 2.086 170 M HA -0.082 4.398 4.480 0.000 0.000 0.261 170 M C 1.673 177.892 176.300 -0.136 0.000 1.067 170 M CA 1.203 56.445 55.300 -0.097 0.000 1.116 170 M CB -0.398 32.139 32.600 -0.104 0.000 1.348 170 M HN -0.128 nan 8.290 nan 0.000 0.407 171 V N 0.859 120.661 119.914 -0.186 0.000 2.343 171 V HA -0.308 3.812 4.120 0.000 0.000 0.247 171 V C 2.723 178.787 176.094 -0.049 0.000 1.051 171 V CA 1.455 63.667 62.300 -0.147 0.000 1.036 171 V CB -0.718 30.999 31.823 -0.176 0.000 0.654 171 V HN 0.470 nan 8.190 nan 0.000 0.451 172 M N -0.215 119.366 119.600 -0.031 0.000 2.149 172 M HA -0.176 4.304 4.480 0.000 0.000 0.261 172 M C 2.072 178.361 176.300 -0.019 0.000 1.064 172 M CA 1.694 56.985 55.300 -0.016 0.000 1.102 172 M CB -1.251 31.348 32.600 -0.002 0.000 1.369 172 M HN 0.477 nan 8.290 nan 0.000 0.408 173 N N -0.055 118.623 118.700 -0.036 0.000 2.124 173 N HA -0.125 4.615 4.740 0.000 0.000 0.188 173 N C 1.723 177.205 175.510 -0.046 0.000 1.045 173 N CA 1.029 54.052 53.050 -0.045 0.000 0.846 173 N CB -0.286 38.161 38.487 -0.066 0.000 1.020 173 N HN 0.349 nan 8.380 nan 0.000 0.432 174 K N 0.536 120.899 120.400 -0.061 0.000 1.991 174 K HA -0.104 4.216 4.320 0.000 0.000 0.212 174 K C 1.706 178.308 176.600 0.004 0.000 1.049 174 K CA 1.861 58.116 56.287 -0.054 0.000 0.932 174 K CB -0.087 32.374 32.500 -0.065 0.000 0.717 174 K HN 0.111 nan 8.250 nan 0.000 0.441 175 T N -0.727 113.859 114.554 0.053 0.000 2.976 175 T HA 0.032 4.382 4.350 0.000 0.000 0.257 175 T C 1.740 176.569 174.700 0.214 0.000 1.051 175 T CA 0.827 63.024 62.100 0.162 0.000 1.141 175 T CB -0.067 68.924 68.868 0.206 0.000 0.881 175 T HN 0.485 nan 8.240 nan 0.000 0.461 176 G N 1.192 110.057 108.800 0.108 0.000 2.422 176 G HA2 0.004 3.964 3.960 0.000 0.000 0.218 176 G HA3 0.004 3.964 3.960 0.000 0.000 0.218 176 G C 1.697 176.671 174.900 0.123 0.000 1.140 176 G CA 0.862 46.026 45.100 0.106 0.000 0.775 176 G HN 0.535 nan 8.290 nan 0.000 0.545 177 G N 1.045 109.876 108.800 0.052 0.000 2.599 177 G HA2 -0.298 3.662 3.960 0.000 0.000 0.219 177 G HA3 -0.298 3.662 3.960 0.000 0.000 0.219 177 G C 1.697 176.588 174.900 -0.014 0.000 1.193 177 G CA 0.926 46.024 45.100 -0.003 0.000 0.778 177 G HN 0.393 nan 8.290 nan 0.000 0.589 178 L N -0.999 120.208 121.223 -0.027 0.000 2.109 178 L HA 0.086 4.426 4.340 0.000 0.000 0.207 178 L C 2.796 179.598 176.870 -0.112 0.000 1.086 178 L CA 0.952 55.727 54.840 -0.109 0.000 0.760 178 L CB -0.267 41.688 42.059 -0.174 0.000 0.910 178 L HN 0.227 nan 8.230 nan 0.000 0.437 179 F N 0.191 120.094 119.950 -0.078 0.000 2.102 179 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 179 F C 2.802 178.580 175.800 -0.037 0.000 1.105 179 F CA 1.501 59.460 58.000 -0.069 0.000 1.239 179 F CB -0.340 38.611 39.000 -0.081 0.000 0.991 179 F HN -0.041 nan 8.300 nan 0.000 0.474 180 R N -0.347 120.253 120.500 0.167 0.000 2.075 180 R HA -0.140 4.200 4.340 0.000 0.000 0.232 180 R C 2.138 178.466 176.300 0.048 0.000 1.126 180 R CA 1.092 57.246 56.100 0.090 0.000 0.963 180 R CB -0.749 29.584 30.300 0.055 0.000 0.858 180 R HN 0.216 nan 8.270 nan 0.000 0.435 181 L N 0.943 122.174 121.223 0.012 0.000 2.012 181 L HA -0.154 4.187 4.340 0.000 0.000 0.210 181 L C 1.753 178.631 176.870 0.014 0.000 1.073 181 L CA 2.044 56.879 54.840 -0.009 0.000 0.748 181 L CB -1.101 40.917 42.059 -0.068 0.000 0.891 181 L HN 0.063 nan 8.230 nan 0.000 0.431 182 T N 0.081 114.636 114.554 0.002 0.000 2.708 182 T HA -0.183 4.168 4.350 0.000 0.000 0.266 182 T C 1.875 176.596 174.700 0.036 0.000 1.037 182 T CA 1.791 63.895 62.100 0.007 0.000 1.146 182 T CB -0.443 68.407 68.868 -0.030 0.000 0.865 182 T HN 0.329 nan 8.240 nan 0.000 0.435 183 L N 0.988 122.246 121.223 0.060 0.000 2.056 183 L HA 0.047 4.387 4.340 0.000 0.000 0.207 183 L C 2.499 179.405 176.870 0.060 0.000 1.078 183 L CA 1.629 56.514 54.840 0.074 0.000 0.749 183 L CB -0.351 41.775 42.059 0.112 0.000 0.901 183 L HN 0.057 nan 8.230 nan 0.000 0.433 184 R N -0.938 119.594 120.500 0.054 0.000 2.120 184 R HA -0.103 4.237 4.340 0.000 0.000 0.234 184 R C 2.241 178.565 176.300 0.040 0.000 1.123 184 R CA 1.438 57.564 56.100 0.045 0.000 0.975 184 R CB -0.448 29.875 30.300 0.037 0.000 0.866 184 R HN 0.376 nan 8.270 nan 0.000 0.446 185 L N 0.093 121.341 121.223 0.042 0.000 2.017 185 L HA -0.174 4.166 4.340 0.000 0.000 0.208 185 L C 2.521 179.412 176.870 0.036 0.000 1.073 185 L CA 1.419 56.284 54.840 0.042 0.000 0.745 185 L CB -0.295 41.794 42.059 0.050 0.000 0.894 185 L HN 0.239 nan 8.230 nan 0.000 0.432 186 M N -0.831 118.790 119.600 0.035 0.000 2.159 186 M HA -0.208 4.272 4.480 0.000 0.000 0.263 186 M C 2.099 178.416 176.300 0.027 0.000 1.063 186 M CA 1.673 56.990 55.300 0.030 0.000 1.110 186 M CB -0.313 32.305 32.600 0.029 0.000 1.374 186 M HN 0.218 nan 8.290 nan 0.000 0.411 187 E N 0.234 120.453 120.200 0.033 0.000 2.106 187 E HA -0.120 4.230 4.350 0.000 0.000 0.192 187 E C 2.073 178.688 176.600 0.025 0.000 0.984 187 E CA 1.108 57.525 56.400 0.029 0.000 0.806 187 E CB -0.104 29.619 29.700 0.038 0.000 0.750 187 E HN 0.499 nan 8.360 nan 0.000 0.458 188 A N 0.877 123.713 122.820 0.027 0.000 2.015 188 A HA -0.100 4.220 4.320 0.000 0.000 0.219 188 A C 2.048 179.647 177.584 0.024 0.000 1.163 188 A CA 0.931 52.983 52.037 0.025 0.000 0.646 188 A CB -0.285 18.730 19.000 0.025 0.000 0.806 188 A HN 0.130 nan 8.150 nan 0.000 0.448 189 L N -0.726 120.512 121.223 0.025 0.000 2.477 189 L HA 0.091 4.431 4.340 0.000 0.000 0.220 189 L C 1.295 178.176 176.870 0.017 0.000 1.106 189 L CA -0.025 54.830 54.840 0.024 0.000 0.851 189 L CB -0.038 42.036 42.059 0.026 0.000 0.994 189 L HN 0.292 nan 8.230 nan 0.000 0.462 190 S N 1.748 117.456 115.700 0.014 0.000 2.575 190 S HA 0.025 4.495 4.470 0.000 0.000 0.295 190 S C -1.178 173.426 174.600 0.006 0.000 1.267 190 S CA -0.943 57.261 58.200 0.008 0.000 1.074 190 S CB 0.510 63.712 63.200 0.004 0.000 0.829 190 S HN 0.109 nan 8.310 nan 0.000 0.497 191 P HA 0.145 nan 4.420 nan 0.000 0.257 191 P C -0.365 176.934 177.300 -0.002 0.000 1.281 191 P CA -0.138 62.963 63.100 0.002 0.000 0.826 191 P CB 0.133 31.834 31.700 0.002 0.000 1.237 192 S N 0.172 115.869 115.700 -0.005 0.000 2.687 192 S HA 0.385 4.855 4.470 0.000 0.000 0.283 192 S C 0.733 175.327 174.600 -0.010 0.000 1.170 192 S CA -0.479 57.715 58.200 -0.010 0.000 1.008 192 S CB 0.976 64.166 63.200 -0.017 0.000 1.026 192 S HN 0.238 nan 8.310 nan 0.000 0.541 198 S N 0.583 116.433 115.700 0.249 0.000 2.558 198 S HA 0.080 4.551 4.470 0.000 0.000 0.287 198 S C 0.854 175.615 174.600 0.269 0.000 1.321 198 S CA -0.346 57.967 58.200 0.188 0.000 1.048 198 S CB 0.035 63.309 63.200 0.124 0.000 0.844 198 S HN 0.569 nan 8.310 nan 0.000 0.512 199 L N 4.979 126.320 121.223 0.196 0.000 2.628 199 L HA 0.109 4.449 4.340 0.000 0.000 0.229 199 L C 1.850 178.860 176.870 0.234 0.000 1.137 199 L CA -0.093 54.886 54.840 0.232 0.000 0.909 199 L CB -0.192 41.968 42.059 0.169 0.000 1.137 199 L HN 0.535 nan 8.230 nan 0.000 0.470 200 V N 1.204 121.215 119.914 0.161 0.000 2.287 200 V HA -0.190 3.930 4.120 0.000 0.000 0.248 200 V C -0.082 176.066 176.094 0.090 0.000 1.053 200 V CA 2.146 64.515 62.300 0.115 0.000 1.027 200 V CB -1.196 30.674 31.823 0.079 0.000 0.646 200 V HN 0.362 nan 8.190 nan 0.000 0.447 201 P HA -0.192 nan 4.420 nan 0.000 0.215 201 P C 1.737 179.036 177.300 -0.001 0.000 1.153 201 P CA 1.510 64.637 63.100 0.045 0.000 0.853 201 P CB -0.146 31.614 31.700 0.099 0.000 0.788 202 F N -0.125 119.813 119.950 -0.020 0.000 2.102 202 F HA -0.178 4.349 4.527 0.000 0.000 0.298 202 F C 1.986 177.738 175.800 -0.081 0.000 1.105 202 F CA 1.276 59.247 58.000 -0.048 0.000 1.239 202 F CB -0.842 38.194 39.000 0.059 0.000 0.991 202 F HN -0.243 nan 8.300 nan 0.000 0.474 203 I N 0.909 121.467 120.570 -0.021 0.000 2.394 203 I HA -0.267 3.903 4.170 0.000 0.000 0.251 203 I C 1.963 177.893 176.117 -0.312 0.000 1.136 203 I CA 1.520 62.737 61.300 -0.138 0.000 1.425 203 I CB -0.836 37.238 38.000 0.123 0.000 1.079 203 I HN 0.212 nan 8.210 nan 0.000 0.425 204 N N -0.430 118.146 118.700 -0.206 0.000 2.142 204 N HA -0.196 4.545 4.740 0.000 0.000 0.186 204 N C 1.745 177.074 175.510 -0.301 0.000 1.023 204 N CA 0.991 53.919 53.050 -0.203 0.000 0.852 204 N CB -0.121 38.299 38.487 -0.111 0.000 0.998 204 N HN 0.207 nan 8.380 nan 0.000 0.424 205 L N 0.775 121.779 121.223 -0.366 0.000 2.056 205 L HA -0.032 4.309 4.340 0.000 0.000 0.207 205 L C 1.809 178.396 176.870 -0.471 0.000 1.078 205 L CA 1.247 55.848 54.840 -0.398 0.000 0.749 205 L CB -0.581 41.195 42.059 -0.471 0.000 0.901 205 L HN 0.146 nan 8.230 nan 0.000 0.433 206 L N -0.146 120.675 121.223 -0.671 0.000 2.046 206 L HA -0.066 4.274 4.340 0.000 0.000 0.208 206 L C 2.432 178.866 176.870 -0.727 0.000 1.077 206 L CA 1.998 56.430 54.840 -0.680 0.000 0.747 206 L CB -1.567 40.024 42.059 -0.780 0.000 0.896 206 L HN 0.366 nan 8.230 nan 0.000 0.432 207 G N -0.588 107.657 108.800 -0.926 0.000 2.446 207 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 207 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 207 G C 1.678 176.455 174.900 -0.205 0.000 1.168 207 G CA 1.197 45.858 45.100 -0.732 0.000 0.771 207 G HN 0.432 nan 8.290 nan 0.000 0.551 208 I N 0.511 120.979 120.570 -0.169 0.000 2.226 208 I HA -0.129 4.041 4.170 0.000 0.000 0.245 208 I C 2.672 178.769 176.117 -0.034 0.000 1.100 208 I CA 0.749 62.025 61.300 -0.041 0.000 1.374 208 I CB -0.190 37.794 38.000 -0.027 0.000 1.057 208 I HN 0.150 nan 8.210 nan 0.000 0.413 209 I N -0.395 120.112 120.570 -0.105 0.000 2.179 209 I HA -0.355 3.815 4.170 0.000 0.000 0.242 209 I C 2.611 178.706 176.117 -0.036 0.000 1.088 209 I CA 1.610 62.854 61.300 -0.093 0.000 1.357 209 I CB -0.518 37.406 38.000 -0.128 0.000 1.051 209 I HN 0.203 nan 8.210 nan 0.000 0.409 210 Y N 1.650 121.882 120.300 -0.112 0.000 2.081 210 Y HA -0.401 4.149 4.550 0.000 0.000 0.280 210 Y C 2.711 178.640 175.900 0.047 0.000 1.163 210 Y CA 2.413 60.508 58.100 -0.009 0.000 1.135 210 Y CB -0.394 38.094 38.460 0.046 0.000 0.970 210 Y HN 0.149 nan 8.280 nan 0.000 0.498 211 Q N 0.276 120.099 119.800 0.037 0.000 2.083 211 Q HA -0.081 4.259 4.340 0.000 0.000 0.198 211 Q C 2.123 178.140 176.000 0.028 0.000 0.969 211 Q CA 2.084 57.899 55.803 0.021 0.000 0.838 211 Q CB -0.443 28.396 28.738 0.169 0.000 0.900 211 Q HN 0.682 nan 8.270 nan 0.000 0.436 212 I N -0.118 120.463 120.570 0.017 0.000 2.226 212 I HA -0.257 3.913 4.170 0.000 0.000 0.245 212 I C 2.544 178.618 176.117 -0.072 0.000 1.100 212 I CA 1.328 62.577 61.300 -0.086 0.000 1.374 212 I CB -0.319 37.462 38.000 -0.365 0.000 1.057 212 I HN 0.205 nan 8.210 nan 0.000 0.413 213 R N 1.061 121.503 120.500 -0.097 0.000 2.092 213 R HA -0.223 4.117 4.340 0.000 0.000 0.231 213 R C 1.912 178.193 176.300 -0.032 0.000 1.119 213 R CA 2.082 58.154 56.100 -0.046 0.000 0.970 213 R CB -0.233 30.017 30.300 -0.084 0.000 0.864 213 R HN 0.318 nan 8.270 nan 0.000 0.440 214 D N 0.170 120.469 120.400 -0.169 0.000 2.092 214 D HA -0.187 4.453 4.640 0.000 0.000 0.193 214 D C 1.273 177.559 176.300 -0.024 0.000 0.994 214 D CA 1.853 55.752 54.000 -0.169 0.000 0.828 214 D CB -0.067 40.549 40.800 -0.306 0.000 0.963 214 D HN 0.210 nan 8.370 nan 0.000 0.450 215 D N -1.038 119.385 120.400 0.037 0.000 2.104 215 D HA -0.194 4.446 4.640 0.000 0.000 0.194 215 D C 1.712 178.072 176.300 0.101 0.000 0.994 215 D CA 0.834 54.893 54.000 0.099 0.000 0.830 215 D CB -0.580 40.326 40.800 0.178 0.000 0.959 215 D HN 0.365 nan 8.370 nan 0.000 0.452 216 Y N 1.220 121.513 120.300 -0.013 0.000 2.145 216 Y HA -0.142 4.408 4.550 0.001 0.000 0.286 216 Y C 2.098 177.991 175.900 -0.011 0.000 1.145 216 Y CA 1.374 59.467 58.100 -0.013 0.000 1.148 216 Y CB -0.416 38.016 38.460 -0.045 0.000 0.981 216 Y HN -0.070 nan 8.280 nan 0.000 0.507 217 L N 0.437 121.618 121.223 -0.071 0.000 2.201 217 L HA -0.213 4.127 4.340 0.000 0.000 0.212 217 L C 2.498 179.302 176.870 -0.111 0.000 1.105 217 L CA 1.240 55.991 54.840 -0.148 0.000 0.775 217 L CB -0.715 41.322 42.059 -0.038 0.000 0.913 217 L HN 0.384 nan 8.230 nan 0.000 0.440 218 N N 0.788 119.455 118.700 -0.055 0.000 2.120 218 N HA -0.174 4.566 4.740 0.000 0.000 0.188 218 N C 1.828 177.330 175.510 -0.015 0.000 1.024 218 N CA 1.408 54.452 53.050 -0.011 0.000 0.852 218 N CB 0.130 38.622 38.487 0.008 0.000 1.003 218 N HN 0.353 nan 8.380 nan 0.000 0.424 219 L N 0.083 121.267 121.223 -0.065 0.000 2.202 219 L HA 0.015 4.355 4.340 0.000 0.000 0.205 219 L C 2.386 179.209 176.870 -0.078 0.000 1.083 219 L CA 0.532 55.347 54.840 -0.041 0.000 0.790 219 L CB -0.272 41.753 42.059 -0.057 0.000 0.942 219 L HN -0.010 nan 8.230 nan 0.000 0.452 220 K N 0.546 120.778 120.400 -0.280 0.000 2.155 220 K HA -0.131 4.189 4.320 0.000 0.000 0.203 220 K C 1.534 178.032 176.600 -0.170 0.000 1.052 220 K CA 1.187 57.273 56.287 -0.335 0.000 0.948 220 K CB -0.118 31.927 32.500 -0.757 0.000 0.728 220 K HN 0.125 nan 8.250 nan 0.000 0.448 221 D N -0.801 119.535 120.400 -0.106 0.000 2.178 221 D HA -0.126 4.514 4.640 0.000 0.000 0.202 221 D C 1.455 177.748 176.300 -0.012 0.000 0.974 221 D CA 0.766 54.735 54.000 -0.051 0.000 0.841 221 D CB -0.120 40.672 40.800 -0.013 0.000 0.953 221 D HN 0.197 nan 8.370 nan 0.000 0.478 222 F N 1.152 121.036 119.950 -0.110 0.000 2.234 222 F HA -0.018 4.509 4.527 -0.001 0.000 0.296 222 F C 2.325 178.070 175.800 -0.093 0.000 1.089 222 F CA 0.916 58.857 58.000 -0.098 0.000 1.343 222 F CB -0.070 38.893 39.000 -0.061 0.000 1.040 222 F HN -0.157 nan 8.300 nan 0.000 0.498 223 Q N 0.060 119.820 119.800 -0.067 0.000 2.124 223 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 223 Q C 1.699 177.583 176.000 -0.194 0.000 0.977 223 Q CA 1.913 57.633 55.803 -0.138 0.000 0.850 223 Q CB -0.151 28.536 28.738 -0.085 0.000 0.901 223 Q HN 0.480 nan 8.270 nan 0.000 0.429 224 M N -0.465 119.035 119.600 -0.167 0.000 2.494 224 M HA 0.165 4.646 4.480 0.000 0.000 0.232 224 M C -0.055 176.140 176.300 -0.175 0.000 1.137 224 M CA -0.143 55.068 55.300 -0.147 0.000 1.012 224 M CB 1.061 33.598 32.600 -0.106 0.000 1.567 224 M HN 0.018 nan 8.290 nan 0.000 0.486 230 F N 1.747 121.788 119.950 0.151 0.000 2.678 230 F HA 0.502 5.028 4.527 -0.001 0.000 0.305 230 F C 1.808 177.442 175.800 -0.276 0.000 1.090 230 F CA 0.106 58.148 58.000 0.071 0.000 1.272 230 F CB 0.614 39.623 39.000 0.014 0.000 1.060 230 F HN 1.155 nan 8.300 nan 0.000 0.576 231 A N 0.698 123.504 122.820 -0.023 0.000 2.687 231 A HA -0.277 4.043 4.320 0.000 0.000 0.299 231 A C 1.718 179.210 177.584 -0.152 0.000 1.497 231 A CA 0.772 52.687 52.037 -0.204 0.000 0.751 231 A CB -1.984 16.634 19.000 -0.638 0.000 1.048 231 A HN 0.380 nan 8.150 nan 0.000 0.464 232 E N -0.061 120.118 120.200 -0.034 0.000 2.219 232 E HA -0.214 4.136 4.350 0.000 0.000 0.198 232 E C 1.226 177.802 176.600 -0.040 0.000 0.998 232 E CA 1.547 57.922 56.400 -0.043 0.000 0.818 232 E CB -0.107 29.573 29.700 -0.034 0.000 0.741 232 E HN 0.812 nan 8.360 nan 0.000 0.477 233 D N 0.143 120.528 120.400 -0.026 0.000 2.221 233 D HA -0.136 4.504 4.640 0.000 0.000 0.204 233 D C 1.949 178.236 176.300 -0.021 0.000 0.982 233 D CA 0.602 54.599 54.000 -0.005 0.000 0.857 233 D CB -0.174 40.637 40.800 0.017 0.000 0.934 233 D HN 0.297 nan 8.370 nan 0.000 0.475 234 I N 0.392 120.925 120.570 -0.062 0.000 2.233 234 I HA -0.206 3.964 4.170 0.000 0.000 0.243 234 I C 2.179 178.262 176.117 -0.057 0.000 1.093 234 I CA 0.987 62.246 61.300 -0.068 0.000 1.380 234 I CB -0.367 37.562 38.000 -0.118 0.000 1.067 234 I HN -0.046 nan 8.210 nan 0.000 0.413 235 T N 0.463 114.977 114.554 -0.068 0.000 2.759 235 T HA -0.191 4.159 4.350 0.000 0.000 0.269 235 T C 1.630 176.313 174.700 -0.030 0.000 1.042 235 T CA 1.401 63.471 62.100 -0.050 0.000 1.140 235 T CB -0.296 68.540 68.868 -0.053 0.000 0.864 235 T HN 0.440 nan 8.240 nan 0.000 0.455 236 E N 0.274 120.462 120.200 -0.020 0.000 2.274 236 E HA 0.160 4.510 4.350 0.000 0.000 0.194 236 E C 1.604 178.207 176.600 0.005 0.000 0.996 236 E CA 0.341 56.738 56.400 -0.005 0.000 0.840 236 E CB -0.092 29.612 29.700 0.007 0.000 0.772 236 E HN 0.546 nan 8.360 nan 0.000 0.491 237 G N 2.553 111.354 108.800 0.002 0.000 2.137 237 G HA2 -0.339 3.621 3.960 0.000 0.000 0.237 237 G HA3 -0.339 3.621 3.960 0.000 0.000 0.237 237 G C 0.139 175.064 174.900 0.040 0.000 1.002 237 G CA 0.381 45.487 45.100 0.010 0.000 0.702 237 G HN 0.208 nan 8.290 nan 0.000 0.515 238 K N 0.172 120.604 120.400 0.054 0.000 2.448 238 K HA 0.283 4.603 4.320 0.000 0.000 0.278 238 K C 0.890 177.560 176.600 0.118 0.000 1.009 238 K CA -0.570 55.778 56.287 0.100 0.000 0.995 238 K CB 0.072 32.632 32.500 0.099 0.000 0.917 238 K HN 0.011 nan 8.250 nan 0.000 0.481 239 L N 5.167 126.501 121.223 0.186 0.000 2.437 239 L HA 0.047 4.387 4.340 0.000 0.000 0.243 239 L C 0.382 177.396 176.870 0.240 0.000 1.346 239 L CA 0.472 55.415 54.840 0.173 0.000 1.233 239 L CB -1.361 40.828 42.059 0.216 0.000 1.436 239 L HN 0.672 nan 8.230 nan 0.000 0.416 240 S N -0.734 115.067 115.700 0.168 0.000 2.600 240 S HA 0.108 4.578 4.470 0.000 0.000 0.265 240 S C 1.280 175.897 174.600 0.029 0.000 1.325 240 S CA -0.443 57.881 58.200 0.206 0.000 1.002 240 S CB 0.781 64.066 63.200 0.141 0.000 0.921 240 S HN 0.376 nan 8.310 nan 0.000 0.554 241 F N 2.624 122.405 119.950 -0.281 0.000 2.087 241 F HA 0.011 4.538 4.527 -0.000 0.000 0.299 241 F C -1.083 174.552 175.800 -0.275 0.000 1.100 241 F CA 1.746 59.367 58.000 -0.632 0.000 1.226 241 F CB -1.352 37.272 39.000 -0.627 0.000 0.983 241 F HN 0.489 nan 8.300 nan 0.000 0.479 242 P HA -0.158 nan 4.420 nan 0.000 0.219 242 P C 1.923 179.192 177.300 -0.050 0.000 1.150 242 P CA 1.360 64.488 63.100 0.047 0.000 0.814 242 P CB -0.072 31.701 31.700 0.122 0.000 0.787 243 I N -1.295 119.236 120.570 -0.065 0.000 2.353 243 I HA -0.122 4.048 4.170 0.000 0.000 0.248 243 I C 2.201 178.227 176.117 -0.151 0.000 1.119 243 I CA 1.272 62.523 61.300 -0.081 0.000 1.417 243 I CB -1.288 36.685 38.000 -0.044 0.000 1.078 243 I HN -0.127 nan 8.210 nan 0.000 0.421 244 V N 0.863 120.641 119.914 -0.226 0.000 2.295 244 V HA -0.296 3.824 4.120 0.000 0.000 0.246 244 V C 2.644 178.536 176.094 -0.338 0.000 1.049 244 V CA 1.994 64.118 62.300 -0.293 0.000 1.024 244 V CB -0.964 30.623 31.823 -0.393 0.000 0.648 244 V HN 0.488 nan 8.190 nan 0.000 0.447 245 H N 0.706 119.470 119.070 -0.511 0.000 2.319 245 H HA -0.192 4.364 4.556 -0.000 0.000 0.299 245 H C 2.246 177.409 175.328 -0.276 0.000 1.092 245 H CA 2.160 57.908 56.048 -0.500 0.000 1.302 245 H CB -0.018 29.353 29.762 -0.652 0.000 1.373 245 H HN 0.384 nan 8.280 nan 0.000 0.497 246 A N 1.292 123.974 122.820 -0.230 0.000 1.908 246 A HA -0.113 4.207 4.320 0.000 0.000 0.218 246 A C 2.915 180.436 177.584 -0.105 0.000 1.181 246 A CA 1.387 53.325 52.037 -0.165 0.000 0.627 246 A CB -0.887 18.066 19.000 -0.079 0.000 0.818 246 A HN 0.442 nan 8.150 nan 0.000 0.445 247 L N -0.305 120.845 121.223 -0.122 0.000 2.056 247 L HA -0.177 4.163 4.340 0.000 0.000 0.207 247 L C 2.228 179.118 176.870 0.035 0.000 1.078 247 L CA 1.200 56.008 54.840 -0.055 0.000 0.749 247 L CB -0.512 41.477 42.059 -0.118 0.000 0.901 247 L HN 0.423 nan 8.230 nan 0.000 0.433 248 N N -0.511 118.122 118.700 -0.110 0.000 2.300 248 N HA -0.149 4.591 4.740 0.000 0.000 0.179 248 N C 1.758 177.179 175.510 -0.148 0.000 1.016 248 N CA 1.022 53.991 53.050 -0.135 0.000 0.876 248 N CB -0.105 38.262 38.487 -0.201 0.000 0.979 248 N HN 0.246 nan 8.380 nan 0.000 0.432 249 F N 2.566 122.287 119.950 -0.382 0.000 2.084 249 F HA -0.190 4.337 4.527 0.000 0.000 0.296 249 F C 2.606 178.304 175.800 -0.170 0.000 1.111 249 F CA 1.825 59.617 58.000 -0.345 0.000 1.224 249 F CB -0.611 38.087 39.000 -0.502 0.000 0.991 249 F HN 0.014 nan 8.300 nan 0.000 0.471 250 T N -1.238 113.427 114.554 0.184 0.000 2.720 250 T HA -0.284 4.066 4.350 0.000 0.000 0.268 250 T C 1.991 176.671 174.700 -0.034 0.000 1.037 250 T CA 1.682 63.862 62.100 0.133 0.000 1.144 250 T CB -0.685 68.317 68.868 0.223 0.000 0.864 250 T HN 0.404 nan 8.240 nan 0.000 0.444 251 K N 1.023 121.388 120.400 -0.058 0.000 2.009 251 K HA -0.139 4.181 4.320 0.000 0.000 0.210 251 K C 2.453 178.925 176.600 -0.213 0.000 1.049 251 K CA 1.896 58.039 56.287 -0.240 0.000 0.929 251 K CB -0.784 31.571 32.500 -0.242 0.000 0.714 251 K HN 0.308 nan 8.250 nan 0.000 0.440 252 T N 1.258 115.681 114.554 -0.218 0.000 2.699 252 T HA -0.089 4.262 4.350 0.000 0.000 0.268 252 T C 1.357 175.898 174.700 -0.266 0.000 1.036 252 T CA 1.377 63.334 62.100 -0.238 0.000 1.147 252 T CB -0.035 68.667 68.868 -0.278 0.000 0.862 252 T HN 0.226 nan 8.240 nan 0.000 0.446 253 K N 0.286 120.478 120.400 -0.346 0.000 2.458 253 K HA 0.221 4.541 4.320 0.000 0.000 0.194 253 K C 1.651 178.144 176.600 -0.178 0.000 1.024 253 K CA 0.551 56.650 56.287 -0.313 0.000 1.108 253 K CB 0.152 32.361 32.500 -0.485 0.000 0.846 253 K HN 0.481 nan 8.250 nan 0.000 0.518 254 G N 1.877 110.584 108.800 -0.154 0.000 2.189 254 G HA2 -0.340 3.620 3.960 0.000 0.000 0.267 254 G HA3 -0.340 3.620 3.960 0.000 0.000 0.267 254 G C 0.128 174.985 174.900 -0.072 0.000 0.975 254 G CA 0.165 45.200 45.100 -0.109 0.000 0.644 254 G HN 0.483 nan 8.290 nan 0.000 0.537 255 Q N 1.041 120.809 119.800 -0.053 0.000 2.828 255 Q HA 0.256 4.596 4.340 0.000 0.000 0.234 255 Q C 1.676 177.696 176.000 0.033 0.000 1.348 255 Q CA 0.481 56.288 55.803 0.008 0.000 0.878 255 Q CB -0.205 28.566 28.738 0.054 0.000 1.721 255 Q HN 0.453 nan 8.270 nan 0.000 0.550 256 T N 0.772 115.330 114.554 0.005 0.000 2.684 256 T HA -0.209 4.141 4.350 0.000 0.000 0.267 256 T C 1.602 176.342 174.700 0.068 0.000 1.036 256 T CA 1.599 63.710 62.100 0.018 0.000 1.148 256 T CB 0.065 68.926 68.868 -0.011 0.000 0.863 256 T HN 0.445 nan 8.240 nan 0.000 0.436 257 E N 1.128 121.357 120.200 0.049 0.000 2.072 257 E HA -0.097 4.253 4.350 0.000 0.000 0.191 257 E C 2.255 178.891 176.600 0.061 0.000 0.985 257 E CA 1.315 57.744 56.400 0.049 0.000 0.801 257 E CB -0.270 29.449 29.700 0.031 0.000 0.750 257 E HN 0.458 nan 8.360 nan 0.000 0.452 258 Q N -1.137 118.706 119.800 0.072 0.000 2.084 258 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 258 Q C 2.025 178.069 176.000 0.074 0.000 0.978 258 Q CA 1.744 57.590 55.803 0.071 0.000 0.844 258 Q CB -0.441 28.351 28.738 0.090 0.000 0.898 258 Q HN 0.507 nan 8.270 nan 0.000 0.426 259 H N 0.518 119.592 119.070 0.007 0.000 2.319 259 H HA -0.097 4.459 4.556 0.000 0.000 0.299 259 H C 1.409 176.731 175.328 -0.010 0.000 1.092 259 H CA 1.928 57.971 56.048 -0.007 0.000 1.302 259 H CB 0.078 29.828 29.762 -0.020 0.000 1.373 259 H HN 0.192 nan 8.280 nan 0.000 0.497 260 N N 0.172 118.926 118.700 0.089 0.000 2.244 260 N HA -0.118 4.622 4.740 0.000 0.000 0.183 260 N C 1.827 177.321 175.510 -0.027 0.000 1.016 260 N CA 1.113 54.177 53.050 0.023 0.000 0.866 260 N CB -0.254 38.272 38.487 0.064 0.000 0.980 260 N HN 0.427 nan 8.380 nan 0.000 0.430 261 E N 0.916 121.109 120.200 -0.011 0.000 2.106 261 E HA 0.039 4.389 4.350 0.000 0.000 0.192 261 E C 1.896 178.472 176.600 -0.039 0.000 0.984 261 E CA 0.542 56.934 56.400 -0.014 0.000 0.806 261 E CB -0.226 29.477 29.700 0.005 0.000 0.750 261 E HN 0.353 nan 8.360 nan 0.000 0.458 262 I N -0.062 120.466 120.570 -0.070 0.000 2.179 262 I HA -0.277 3.893 4.170 0.000 0.000 0.242 262 I C 2.212 178.264 176.117 -0.108 0.000 1.088 262 I CA 0.846 62.092 61.300 -0.091 0.000 1.357 262 I CB -0.241 37.683 38.000 -0.126 0.000 1.051 262 I HN 0.121 nan 8.210 nan 0.000 0.409 263 L N 0.103 121.232 121.223 -0.156 0.000 2.046 263 L HA -0.213 4.127 4.340 0.000 0.000 0.208 263 L C 2.767 179.597 176.870 -0.066 0.000 1.077 263 L CA 1.434 56.200 54.840 -0.123 0.000 0.747 263 L CB -0.616 41.361 42.059 -0.136 0.000 0.896 263 L HN 0.173 nan 8.230 nan 0.000 0.432 264 R N 0.070 120.540 120.500 -0.051 0.000 2.091 264 R HA -0.147 4.193 4.340 0.000 0.000 0.238 264 R C 2.279 178.562 176.300 -0.028 0.000 1.136 264 R CA 1.448 57.530 56.100 -0.030 0.000 0.959 264 R CB -0.383 29.906 30.300 -0.019 0.000 0.856 264 R HN 0.316 nan 8.270 nan 0.000 0.437 265 I N 0.660 121.212 120.570 -0.030 0.000 2.252 265 I HA -0.273 3.897 4.170 0.000 0.000 0.245 265 I C 2.111 178.210 176.117 -0.030 0.000 1.102 265 I CA 1.176 62.461 61.300 -0.025 0.000 1.385 265 I CB -0.190 37.798 38.000 -0.020 0.000 1.064 265 I HN 0.138 nan 8.210 nan 0.000 0.414 266 L N 0.110 121.312 121.223 -0.036 0.000 2.046 266 L HA -0.227 4.113 4.340 0.000 0.000 0.208 266 L C 2.439 179.293 176.870 -0.026 0.000 1.077 266 L CA 1.355 56.176 54.840 -0.032 0.000 0.747 266 L CB -0.529 41.510 42.059 -0.033 0.000 0.896 266 L HN 0.264 nan 8.230 nan 0.000 0.432 267 L N -0.577 120.629 121.223 -0.028 0.000 2.275 267 L HA -0.185 4.155 4.340 0.000 0.000 0.215 267 L C 2.304 179.159 176.870 -0.025 0.000 1.119 267 L CA 0.710 55.535 54.840 -0.027 0.000 0.790 267 L CB -0.316 41.727 42.059 -0.026 0.000 0.919 267 L HN 0.308 nan 8.230 nan 0.000 0.443 268 L N -0.605 120.604 121.223 -0.023 0.000 2.376 268 L HA -0.055 4.285 4.340 0.000 0.000 0.219 268 L C 0.654 177.511 176.870 -0.022 0.000 1.133 268 L CA -0.024 54.804 54.840 -0.020 0.000 0.816 268 L CB -0.217 41.832 42.059 -0.017 0.000 0.933 268 L HN 0.258 nan 8.230 nan 0.000 0.449 269 R N 0.427 120.913 120.500 -0.024 0.000 3.322 269 R HA -0.165 4.175 4.340 0.000 0.000 0.253 269 R C 0.291 176.577 176.300 -0.024 0.000 0.987 269 R CA 0.743 56.829 56.100 -0.024 0.000 0.666 269 R CB -3.046 27.240 30.300 -0.023 0.000 1.072 269 R HN 0.229 nan 8.270 nan 0.000 0.447 270 T N -1.641 112.897 114.554 -0.026 0.000 2.909 270 T HA 0.383 4.733 4.350 0.000 0.000 0.289 270 T C 1.063 175.745 174.700 -0.030 0.000 1.005 270 T CA 0.006 62.092 62.100 -0.023 0.000 1.084 270 T CB 1.054 69.912 68.868 -0.017 0.000 0.975 270 T HN 0.254 nan 8.240 nan 0.000 0.509 271 S N 2.061 117.752 115.700 -0.015 0.000 2.539 271 S HA 0.141 4.611 4.470 0.000 0.000 0.221 271 S C 0.256 174.864 174.600 0.014 0.000 0.987 271 S CA -0.401 57.795 58.200 -0.006 0.000 0.929 271 S CB 0.095 63.298 63.200 0.006 0.000 0.832 271 S HN 0.802 nan 8.310 nan 0.000 0.492 272 D N 2.702 123.110 120.400 0.014 0.000 2.363 272 D HA 0.036 4.676 4.640 0.000 0.000 0.263 272 D C 1.090 177.427 176.300 0.061 0.000 1.258 272 D CA 0.231 54.253 54.000 0.036 0.000 0.907 272 D CB 0.651 41.467 40.800 0.027 0.000 1.107 272 D HN 0.090 nan 8.370 nan 0.000 0.495 273 K N 3.331 123.799 120.400 0.113 0.000 2.059 273 K HA -0.223 4.097 4.320 0.000 0.000 0.212 273 K C 0.767 177.496 176.600 0.215 0.000 1.050 273 K CA 1.555 57.980 56.287 0.231 0.000 0.927 273 K CB 0.198 32.834 32.500 0.227 0.000 0.714 273 K HN 0.428 nan 8.250 nan 0.000 0.447 274 D N 0.458 120.932 120.400 0.123 0.000 2.149 274 D HA -0.151 4.489 4.640 0.000 0.000 0.198 274 D C 1.901 178.253 176.300 0.086 0.000 0.990 274 D CA 1.172 55.229 54.000 0.094 0.000 0.839 274 D CB -0.130 40.705 40.800 0.058 0.000 0.948 274 D HN 0.348 nan 8.370 nan 0.000 0.460 275 I N 0.330 120.939 120.570 0.065 0.000 2.500 275 I HA -0.158 4.012 4.170 0.000 0.000 0.252 275 I C 2.113 178.257 176.117 0.045 0.000 1.142 275 I CA 0.782 62.108 61.300 0.043 0.000 1.451 275 I CB 0.002 38.015 38.000 0.020 0.000 1.093 275 I HN -0.130 nan 8.210 nan 0.000 0.430 276 K N 0.846 121.274 120.400 0.046 0.000 2.097 276 K HA -0.063 4.257 4.320 0.000 0.000 0.205 276 K C 2.028 178.713 176.600 0.142 0.000 1.050 276 K CA 1.140 57.427 56.287 0.001 0.000 0.938 276 K CB -0.089 32.275 32.500 -0.225 0.000 0.718 276 K HN 0.243 nan 8.250 nan 0.000 0.442 277 L N 0.944 122.324 121.223 0.261 0.000 2.141 277 L HA -0.162 4.178 4.340 0.000 0.000 0.209 277 L C 2.479 179.434 176.870 0.141 0.000 1.094 277 L CA 1.090 56.079 54.840 0.247 0.000 0.763 277 L CB -0.283 41.883 42.059 0.177 0.000 0.908 277 L HN 0.155 nan 8.230 nan 0.000 0.437 278 K N 0.329 120.791 120.400 0.103 0.000 2.097 278 K HA -0.230 4.091 4.320 0.000 0.000 0.206 278 K C 2.151 178.793 176.600 0.070 0.000 1.049 278 K CA 1.240 57.573 56.287 0.077 0.000 0.933 278 K CB -0.047 32.485 32.500 0.052 0.000 0.717 278 K HN 0.079 nan 8.250 nan 0.000 0.442 279 L N 1.608 122.864 121.223 0.056 0.000 2.017 279 L HA -0.084 4.256 4.340 0.000 0.000 0.208 279 L C 1.909 178.807 176.870 0.046 0.000 1.073 279 L CA 1.579 56.439 54.840 0.034 0.000 0.745 279 L CB -0.434 41.629 42.059 0.007 0.000 0.894 279 L HN 0.235 nan 8.230 nan 0.000 0.432 280 I N -0.231 120.383 120.570 0.073 0.000 2.454 280 I HA -0.306 3.864 4.170 0.000 0.000 0.254 280 I C 2.561 178.712 176.117 0.056 0.000 1.156 280 I CA 1.397 62.736 61.300 0.064 0.000 1.433 280 I CB -0.238 37.828 38.000 0.111 0.000 1.082 280 I HN 0.537 nan 8.210 nan 0.000 0.432 281 Q N 0.812 120.680 119.800 0.113 0.000 2.297 281 Q HA -0.127 4.213 4.340 0.000 0.000 0.204 281 Q C 2.124 178.249 176.000 0.208 0.000 0.962 281 Q CA 1.312 57.242 55.803 0.212 0.000 0.879 281 Q CB -0.282 28.645 28.738 0.314 0.000 0.947 281 Q HN 0.493 nan 8.270 nan 0.000 0.462 282 I N 0.300 120.939 120.570 0.116 0.000 2.202 282 I HA -0.230 3.940 4.170 0.000 0.000 0.242 282 I C 1.803 177.939 176.117 0.033 0.000 1.091 282 I CA 0.588 61.940 61.300 0.085 0.000 1.368 282 I CB -0.131 37.898 38.000 0.048 0.000 1.058 282 I HN 0.208 nan 8.210 nan 0.000 0.410 283 L N 0.496 121.720 121.223 0.001 0.000 2.046 283 L HA -0.218 4.122 4.340 0.000 0.000 0.208 283 L C 2.460 179.277 176.870 -0.088 0.000 1.077 283 L CA 1.817 56.633 54.840 -0.040 0.000 0.747 283 L CB -0.933 41.113 42.059 -0.022 0.000 0.896 283 L HN 0.190 nan 8.230 nan 0.000 0.432 284 E N -1.265 118.856 120.200 -0.131 0.000 2.112 284 E HA -0.083 4.267 4.350 0.000 0.000 0.190 284 E C 2.025 178.388 176.600 -0.396 0.000 0.979 284 E CA 1.219 57.436 56.400 -0.304 0.000 0.814 284 E CB -0.094 29.328 29.700 -0.465 0.000 0.762 284 E HN 0.444 nan 8.360 nan 0.000 0.460 285 F N -0.567 119.371 119.950 -0.020 0.000 2.582 285 F HA 0.172 4.698 4.527 -0.000 0.000 0.290 285 F C 2.049 177.837 175.800 -0.019 0.000 1.115 285 F CA 0.573 58.565 58.000 -0.014 0.000 1.445 285 F CB 0.454 39.453 39.000 -0.001 0.000 1.126 285 F HN 0.051 nan 8.300 nan 0.000 0.574 286 D N -0.448 120.028 120.400 0.126 0.000 2.431 286 D HA -0.059 4.581 4.640 0.000 0.000 0.235 286 D C 1.873 178.108 176.300 -0.108 0.000 0.980 286 D CA 1.724 55.769 54.000 0.074 0.000 0.912 286 D CB 0.306 41.166 40.800 0.101 0.000 1.056 286 D HN 0.285 nan 8.370 nan 0.000 0.494 287 T N -2.628 111.755 114.554 -0.285 0.000 2.985 287 T HA 0.112 4.462 4.350 0.000 0.000 0.254 287 T C 0.820 175.173 174.700 -0.579 0.000 1.021 287 T CA 0.151 61.749 62.100 -0.838 0.000 0.957 287 T CB -0.239 68.266 68.868 -0.604 0.000 1.047 287 T HN 0.202 nan 8.240 nan 0.000 0.511 288 N N 0.604 119.143 118.700 -0.267 0.000 2.727 288 N HA -0.222 4.518 4.740 0.000 0.000 0.249 288 N C 0.471 175.911 175.510 -0.116 0.000 1.048 288 N CA 0.388 53.345 53.050 -0.156 0.000 0.714 288 N CB -0.889 37.531 38.487 -0.112 0.000 0.959 288 N HN 0.431 nan 8.380 nan 0.000 0.544 289 S N -0.211 115.435 115.700 -0.091 0.000 2.428 289 S HA 0.006 4.476 4.470 0.000 0.000 0.230 289 S C 1.872 176.493 174.600 0.035 0.000 1.014 289 S CA 0.456 58.624 58.200 -0.054 0.000 0.957 289 S CB 0.179 63.427 63.200 0.079 0.000 0.784 289 S HN 0.361 nan 8.310 nan 0.000 0.499 290 L N 0.913 122.170 121.223 0.056 0.000 2.072 290 L HA -0.049 4.291 4.340 0.000 0.000 0.205 290 L C 2.789 179.775 176.870 0.192 0.000 1.079 290 L CA 1.161 56.109 54.840 0.180 0.000 0.752 290 L CB -0.728 41.386 42.059 0.092 0.000 0.906 290 L HN 0.315 nan 8.230 nan 0.000 0.436 291 A N -0.418 122.443 122.820 0.068 0.000 1.873 291 A HA -0.280 4.040 4.320 0.000 0.000 0.215 291 A C 2.213 179.794 177.584 -0.004 0.000 1.186 291 A CA 1.390 53.441 52.037 0.023 0.000 0.616 291 A CB -0.930 18.069 19.000 -0.003 0.000 0.823 291 A HN 0.463 nan 8.150 nan 0.000 0.442 292 Y N 1.454 121.672 120.300 -0.137 0.000 2.207 292 Y HA -0.221 4.329 4.550 -0.000 0.000 0.287 292 Y C 2.518 178.375 175.900 -0.072 0.000 1.156 292 Y CA 2.379 60.373 58.100 -0.176 0.000 1.182 292 Y CB -0.609 37.539 38.460 -0.520 0.000 0.979 292 Y HN 0.307 nan 8.280 nan 0.000 0.521 293 T N 0.539 115.140 114.554 0.079 0.000 2.770 293 T HA -0.176 4.174 4.350 0.000 0.000 0.263 293 T C 1.853 176.384 174.700 -0.281 0.000 1.039 293 T CA 1.579 63.696 62.100 0.029 0.000 1.142 293 T CB -0.278 68.712 68.868 0.202 0.000 0.868 293 T HN 0.315 nan 8.240 nan 0.000 0.435 294 K N 1.433 121.585 120.400 -0.413 0.000 2.063 294 K HA -0.190 4.130 4.320 0.000 0.000 0.208 294 K C 2.327 178.737 176.600 -0.317 0.000 1.048 294 K CA 1.478 57.431 56.287 -0.558 0.000 0.928 294 K CB -0.240 32.038 32.500 -0.370 0.000 0.713 294 K HN 0.252 nan 8.250 nan 0.000 0.442 295 N N -0.067 118.493 118.700 -0.234 0.000 2.166 295 N HA -0.188 4.552 4.740 0.000 0.000 0.186 295 N C 1.869 177.249 175.510 -0.217 0.000 1.019 295 N CA 1.141 54.068 53.050 -0.205 0.000 0.856 295 N CB -0.155 38.215 38.487 -0.194 0.000 0.993 295 N HN 0.215 nan 8.380 nan 0.000 0.426 296 F N 1.618 121.316 119.950 -0.421 0.000 2.134 296 F HA -0.020 4.507 4.527 0.000 0.000 0.299 296 F C 2.267 177.868 175.800 -0.333 0.000 1.097 296 F CA 1.024 58.791 58.000 -0.388 0.000 1.264 296 F CB -0.143 38.605 39.000 -0.420 0.000 1.001 296 F HN -0.015 nan 8.300 nan 0.000 0.479 297 I N 0.241 120.719 120.570 -0.154 0.000 2.179 297 I HA -0.359 3.811 4.170 0.000 0.000 0.242 297 I C 2.042 178.029 176.117 -0.216 0.000 1.088 297 I CA 1.873 63.050 61.300 -0.206 0.000 1.357 297 I CB -0.750 37.095 38.000 -0.260 0.000 1.051 297 I HN 0.188 nan 8.210 nan 0.000 0.409 298 N N 0.194 118.768 118.700 -0.210 0.000 2.104 298 N HA -0.255 4.486 4.740 0.000 0.000 0.190 298 N C 1.865 177.269 175.510 -0.177 0.000 1.024 298 N CA 1.155 54.105 53.050 -0.167 0.000 0.853 298 N CB -0.091 38.307 38.487 -0.148 0.000 1.008 298 N HN 0.443 nan 8.380 nan 0.000 0.424 299 Q N 0.542 120.199 119.800 -0.239 0.000 2.124 299 Q HA -0.087 4.253 4.340 0.000 0.000 0.202 299 Q C 2.117 177.963 176.000 -0.258 0.000 0.977 299 Q CA 0.923 56.574 55.803 -0.254 0.000 0.850 299 Q CB -0.025 28.503 28.738 -0.349 0.000 0.901 299 Q HN 0.428 nan 8.270 nan 0.000 0.429 300 L N -0.382 120.651 121.223 -0.316 0.000 2.027 300 L HA -0.170 4.170 4.340 0.000 0.000 0.206 300 L C 2.318 179.083 176.870 -0.174 0.000 1.074 300 L CA 0.730 55.411 54.840 -0.266 0.000 0.745 300 L CB -0.504 41.395 42.059 -0.266 0.000 0.898 300 L HN 0.085 nan 8.230 nan 0.000 0.433 301 V N 0.243 120.070 119.914 -0.144 0.000 2.407 301 V HA -0.264 3.856 4.120 0.000 0.000 0.248 301 V C 2.188 178.257 176.094 -0.041 0.000 1.055 301 V CA 1.747 63.997 62.300 -0.083 0.000 1.049 301 V CB -0.702 31.078 31.823 -0.071 0.000 0.662 301 V HN 0.496 nan 8.190 nan 0.000 0.455 302 N N -0.120 118.546 118.700 -0.057 0.000 2.309 302 N HA -0.091 4.649 4.740 0.000 0.000 0.182 302 N C 1.754 177.271 175.510 0.012 0.000 1.018 302 N CA 1.276 54.312 53.050 -0.023 0.000 0.876 302 N CB -0.348 38.112 38.487 -0.044 0.000 0.972 302 N HN 0.457 nan 8.380 nan 0.000 0.434 303 M N -0.056 119.544 119.600 0.000 0.000 2.202 303 M HA -0.115 4.365 4.480 0.000 0.000 0.262 303 M C 1.582 177.999 176.300 0.195 0.000 1.063 303 M CA 1.321 56.674 55.300 0.088 0.000 1.097 303 M CB -0.255 32.358 32.600 0.021 0.000 1.382 303 M HN 0.087 nan 8.290 nan 0.000 0.413 304 I N -0.565 120.086 120.570 0.136 0.000 2.585 304 I HA -0.159 4.011 4.170 0.000 0.000 0.254 304 I C 2.211 178.415 176.117 0.145 0.000 1.129 304 I CA 0.758 62.183 61.300 0.209 0.000 1.455 304 I CB -0.224 37.903 38.000 0.211 0.000 1.111 304 I HN 0.149 nan 8.210 nan 0.000 0.433 305 K N 0.949 121.404 120.400 0.091 0.000 2.097 305 K HA -0.083 4.237 4.320 0.000 0.000 0.206 305 K C 0.893 177.525 176.600 0.053 0.000 1.049 305 K CA 1.144 57.469 56.287 0.065 0.000 0.933 305 K CB -0.176 32.348 32.500 0.040 0.000 0.717 305 K HN 0.284 nan 8.250 nan 0.000 0.442 306 N N 1.553 120.284 118.700 0.051 0.000 2.276 306 N HA -0.045 4.695 4.740 0.000 0.000 0.212 306 N C -0.540 174.989 175.510 0.033 0.000 1.127 306 N CA 0.299 53.369 53.050 0.034 0.000 0.834 306 N CB 0.320 38.819 38.487 0.021 0.000 1.014 306 N HN 0.131 nan 8.380 nan 0.000 0.491 307 D N 0.664 121.097 120.400 0.055 0.000 2.558 307 D HA 0.134 4.774 4.640 0.000 0.000 0.221 307 D C 0.749 177.051 176.300 0.002 0.000 1.143 307 D CA -0.131 53.883 54.000 0.023 0.000 1.010 307 D CB -0.127 40.728 40.800 0.091 0.000 1.068 307 D HN -0.041 nan 8.370 nan 0.000 0.511 308 N N 1.882 120.575 118.700 -0.012 0.000 2.354 308 N HA -0.084 4.656 4.740 0.000 0.000 0.179 308 N C 0.850 176.347 175.510 -0.022 0.000 1.021 308 N CA 0.584 53.627 53.050 -0.011 0.000 0.887 308 N CB 0.246 38.727 38.487 -0.010 0.000 0.974 308 N HN 0.607 nan 8.380 nan 0.000 0.437 309 E N 0.861 121.035 120.200 -0.042 0.000 2.427 309 E HA 0.027 4.377 4.350 0.000 0.000 0.196 309 E C -0.331 176.246 176.600 -0.037 0.000 1.028 309 E CA -0.001 56.371 56.400 -0.046 0.000 0.864 309 E CB -0.067 29.590 29.700 -0.071 0.000 0.813 309 E HN 0.183 nan 8.360 nan 0.000 0.514 310 N N 1.218 119.896 118.700 -0.037 0.000 2.771 310 N HA -0.187 4.553 4.740 0.000 0.000 0.249 310 N C 0.537 176.055 175.510 0.013 0.000 1.069 310 N CA 0.948 54.003 53.050 0.008 0.000 0.688 310 N CB -1.004 37.502 38.487 0.033 0.000 0.928 310 N HN 0.354 nan 8.380 nan 0.000 0.551 311 K N -0.694 119.594 120.400 -0.187 0.000 2.186 311 K HA -0.009 4.312 4.320 0.000 0.000 0.202 311 K C 1.203 177.566 176.600 -0.396 0.000 1.052 311 K CA 0.835 56.896 56.287 -0.377 0.000 0.965 311 K CB 0.140 32.271 32.500 -0.616 0.000 0.746 311 K HN 0.441 nan 8.250 nan 0.000 0.457 312 Y N 0.563 120.864 120.300 0.001 0.000 2.382 312 Y HA 0.178 4.728 4.550 0.000 0.000 0.292 312 Y C 0.972 176.947 175.900 0.125 0.000 1.151 312 Y CA -0.937 57.213 58.100 0.082 0.000 1.198 312 Y CB 0.225 38.790 38.460 0.176 0.000 1.195 312 Y HN -0.169 nan 8.280 nan 0.000 0.530 313 L N 2.389 123.732 121.223 0.200 0.000 2.461 313 L HA 0.081 4.421 4.340 0.000 0.000 0.259 313 L C -1.978 174.911 176.870 0.031 0.000 1.248 313 L CA -1.849 52.958 54.840 -0.055 0.000 0.823 313 L CB -0.219 41.817 42.059 -0.039 0.000 1.111 313 L HN -0.054 nan 8.230 nan 0.000 0.516 330 L N 1.278 122.569 121.223 0.112 0.000 2.131 330 L HA -0.019 4.321 4.340 0.000 0.000 0.210 330 L C 2.011 178.997 176.870 0.192 0.000 1.092 330 L CA 1.313 56.246 54.840 0.155 0.000 0.759 330 L CB -1.159 40.979 42.059 0.133 0.000 0.903 330 L HN 0.283 nan 8.230 nan 0.000 0.435 331 L N -1.805 119.522 121.223 0.173 0.000 2.093 331 L HA -0.216 4.124 4.340 0.000 0.000 0.208 331 L C 2.438 179.431 176.870 0.204 0.000 1.085 331 L CA 1.355 56.297 54.840 0.170 0.000 0.755 331 L CB -1.362 40.783 42.059 0.142 0.000 0.904 331 L HN 0.229 nan 8.230 nan 0.000 0.435 332 Y N 0.180 120.550 120.300 0.117 0.000 2.145 332 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 332 Y C 2.419 178.460 175.900 0.234 0.000 1.145 332 Y CA 1.358 59.543 58.100 0.141 0.000 1.148 332 Y CB -0.290 38.193 38.460 0.039 0.000 0.981 332 Y HN 0.108 nan 8.280 nan 0.000 0.507 333 I N -0.098 120.504 120.570 0.052 0.000 2.208 333 I HA -0.344 3.826 4.170 0.000 0.000 0.245 333 I C 2.373 178.598 176.117 0.180 0.000 1.097 333 I CA 1.645 62.985 61.300 0.067 0.000 1.363 333 I CB -0.461 37.583 38.000 0.073 0.000 1.051 333 I HN 0.242 nan 8.210 nan 0.000 0.413 334 I N 0.887 121.547 120.570 0.150 0.000 2.264 334 I HA -0.296 3.874 4.170 0.000 0.000 0.248 334 I C 1.342 177.512 176.117 0.087 0.000 1.111 334 I CA 1.381 62.753 61.300 0.120 0.000 1.382 334 I CB -0.400 37.656 38.000 0.093 0.000 1.060 334 I HN 0.288 nan 8.210 nan 0.000 0.418 335 D N -0.939 119.513 120.400 0.085 0.000 2.328 335 D HA -0.017 4.623 4.640 0.000 0.000 0.226 335 D C 1.139 177.337 176.300 -0.170 0.000 1.066 335 D CA 0.738 54.741 54.000 0.005 0.000 0.861 335 D CB -0.065 40.771 40.800 0.060 0.000 0.912 335 D HN 0.509 nan 8.370 nan 0.000 0.521 336 H N -0.467 118.557 119.070 -0.077 0.000 3.230 336 H HA 0.104 4.661 4.556 0.000 0.000 0.259 336 H C 1.517 176.801 175.328 -0.074 0.000 1.195 336 H CA -0.302 55.663 56.048 -0.139 0.000 1.112 336 H CB 0.984 30.650 29.762 -0.161 0.000 1.638 336 H HN -0.027 nan 8.280 nan 0.000 0.624 337 L N 1.118 122.457 121.223 0.193 0.000 2.189 337 L HA -0.115 4.225 4.340 0.000 0.000 0.214 337 L C 1.730 178.767 176.870 0.277 0.000 1.097 337 L CA 1.379 56.407 54.840 0.315 0.000 0.764 337 L CB -0.385 41.829 42.059 0.258 0.000 0.900 337 L HN -0.012 nan 8.230 nan 0.000 0.436 338 S N -0.176 115.560 115.700 0.060 0.000 2.805 338 S HA -0.050 4.420 4.470 0.000 0.000 0.230 338 S C 1.006 175.588 174.600 -0.029 0.000 0.968 338 S CA 0.717 58.922 58.200 0.009 0.000 0.976 338 S CB -0.653 62.501 63.200 -0.078 0.000 0.787 338 S HN 0.700 nan 8.310 nan 0.000 0.533 339 E N -0.164 119.956 120.200 -0.133 0.000 2.921 339 E HA 0.214 4.564 4.350 0.000 0.000 0.203 339 E C 0.013 176.581 176.600 -0.054 0.000 0.975 339 E CA -0.264 56.014 56.400 -0.204 0.000 1.225 339 E CB -0.142 29.278 29.700 -0.467 0.000 1.048 339 E HN 0.299 nan 8.360 nan 0.000 0.477 340 L N 0.000 121.333 121.223 0.184 0.000 2.949 340 L HA 0.000 4.340 4.340 0.000 0.000 0.249 340 L CA 0.000 54.952 54.840 0.186 0.000 0.813 340 L CB 0.000 42.079 42.059 0.033 0.000 0.961 340 L HN 0.000 nan 8.230 nan 0.000 0.502