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 2e93_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 RLMEALSPSX XXXHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ MXXXXXFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKNDNENKYL PXXXXXXXXX XXXXDELLYI IDHLSE 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 1.484 121.884 120.400 0.000 0.000 2.052 5 K HA -0.103 4.217 4.320 -0.000 0.000 0.215 5 K C 1.841 178.441 176.600 0.000 0.000 1.053 5 K CA 1.914 58.201 56.287 0.000 0.000 0.934 5 K CB -0.331 32.169 32.500 -0.000 0.000 0.717 5 K HN 0.402 nan 8.250 nan 0.000 0.450 6 M N 0.497 120.097 119.600 0.000 0.000 2.086 6 M HA -0.214 4.266 4.480 -0.000 0.000 0.261 6 M C 2.094 178.394 176.300 0.001 0.000 1.067 6 M CA 2.266 57.567 55.300 0.001 0.000 1.116 6 M CB -0.483 32.117 32.600 0.001 0.000 1.348 6 M HN 0.393 nan 8.290 nan 0.000 0.407 7 E N 0.013 120.214 120.200 0.001 0.000 2.118 7 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 7 E C 1.720 178.321 176.600 0.001 0.000 0.992 7 E CA 1.541 57.941 56.400 0.001 0.000 0.804 7 E CB -0.167 29.534 29.700 0.000 0.000 0.741 7 E HN 0.610 nan 8.360 nan 0.000 0.458 8 A N 1.010 123.831 122.820 0.001 0.000 1.968 8 A HA -0.121 4.198 4.320 -0.000 0.000 0.217 8 A C 2.047 179.632 177.584 0.002 0.000 1.169 8 A CA 1.339 53.377 52.037 0.001 0.000 0.638 8 A CB -0.245 18.755 19.000 0.001 0.000 0.812 8 A HN 0.159 nan 8.150 nan 0.000 0.446 9 K N -0.421 119.980 120.400 0.002 0.000 2.103 9 K HA -0.006 4.314 4.320 -0.000 0.000 0.204 9 K C 1.722 178.324 176.600 0.003 0.000 1.052 9 K CA 1.009 57.297 56.287 0.003 0.000 0.945 9 K CB -0.201 32.300 32.500 0.002 0.000 0.722 9 K HN 0.368 nan 8.250 nan 0.000 0.443 10 I N 1.598 122.170 120.570 0.003 0.000 2.252 10 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 10 I C 2.138 178.257 176.117 0.003 0.000 1.102 10 I CA 1.587 62.889 61.300 0.003 0.000 1.385 10 I CB -0.988 37.013 38.000 0.002 0.000 1.064 10 I HN 0.251 nan 8.210 nan 0.000 0.414 11 D N 0.824 121.225 120.400 0.002 0.000 2.116 11 D HA -0.286 4.354 4.640 -0.000 0.000 0.193 11 D C 2.202 178.504 176.300 0.003 0.000 0.998 11 D CA 1.709 55.710 54.000 0.002 0.000 0.836 11 D CB 0.046 40.847 40.800 0.001 0.000 0.951 11 D HN 0.371 nan 8.370 nan 0.000 0.449 12 E N -0.722 119.480 120.200 0.003 0.000 2.051 12 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 12 E C 2.180 178.784 176.600 0.007 0.000 0.991 12 E CA 0.729 57.132 56.400 0.005 0.000 0.799 12 E CB -0.201 29.502 29.700 0.005 0.000 0.748 12 E HN 0.336 nan 8.360 nan 0.000 0.449 13 L N 1.692 122.919 121.223 0.007 0.000 1.989 13 L HA -0.189 4.150 4.340 -0.000 0.000 0.211 13 L C 2.419 179.294 176.870 0.008 0.000 1.071 13 L CA 2.080 56.926 54.840 0.010 0.000 0.749 13 L CB -0.550 41.514 42.059 0.009 0.000 0.890 13 L HN 0.440 nan 8.230 nan 0.000 0.431 14 I N -3.449 117.124 120.570 0.005 0.000 3.001 14 I HA -0.080 4.090 4.170 -0.000 0.000 0.268 14 I C 1.351 177.470 176.117 0.002 0.000 1.267 14 I CA 1.104 62.406 61.300 0.003 0.000 1.472 14 I CB -0.616 37.385 38.000 0.001 0.000 1.089 14 I HN 0.312 nan 8.210 nan 0.000 0.468 15 N N 1.321 120.022 118.700 0.003 0.000 2.280 15 N HA 0.137 4.877 4.740 -0.000 0.000 0.192 15 N C -0.129 175.384 175.510 0.004 0.000 1.109 15 N CA 0.091 53.143 53.050 0.002 0.000 0.855 15 N CB 0.235 38.723 38.487 0.002 0.000 0.974 15 N HN 0.442 nan 8.380 nan 0.000 0.482 16 N N 0.717 119.421 118.700 0.007 0.000 2.471 16 N HA 0.175 4.915 4.740 -0.000 0.000 0.288 16 N C -0.561 174.956 175.510 0.012 0.000 1.220 16 N CA -0.363 52.693 53.050 0.010 0.000 0.893 16 N CB 1.232 39.728 38.487 0.014 0.000 1.256 16 N HN -0.076 nan 8.380 nan 0.000 0.534 17 D N 0.857 121.266 120.400 0.015 0.000 2.361 17 D HA 0.144 4.784 4.640 -0.000 0.000 0.239 17 D C -1.839 174.478 176.300 0.028 0.000 1.200 17 D CA -0.364 53.645 54.000 0.016 0.000 0.915 17 D CB 0.026 40.838 40.800 0.020 0.000 1.170 17 D HN 0.299 nan 8.370 nan 0.000 0.444 18 P HA 0.019 nan 4.420 nan 0.000 0.268 18 P C -0.339 177.018 177.300 0.096 0.000 1.204 18 P CA -0.216 62.911 63.100 0.046 0.000 0.768 18 P CB 0.544 32.254 31.700 0.016 0.000 0.842 19 V N 5.146 125.126 119.914 0.111 0.000 2.614 19 V HA 0.171 4.291 4.120 -0.000 0.000 0.291 19 V C 0.145 176.404 176.094 0.276 0.000 1.049 19 V CA 0.179 62.562 62.300 0.139 0.000 1.038 19 V CB 0.350 32.222 31.823 0.081 0.000 0.980 19 V HN 0.672 nan 8.190 nan 0.000 0.481 20 W N 4.940 126.235 121.300 -0.008 0.000 3.439 20 W HA 0.526 5.185 4.660 -0.000 0.000 0.323 20 W C -0.382 176.134 176.519 -0.006 0.000 1.174 20 W CA -0.609 56.729 57.345 -0.012 0.000 1.224 20 W CB 2.335 31.790 29.460 -0.007 0.000 1.348 20 W HN 0.670 nan 8.180 nan 0.000 0.498 21 S N 1.748 117.065 115.700 -0.638 0.000 2.739 21 S HA 0.353 4.823 4.470 -0.000 0.000 0.306 21 S C 0.637 174.945 174.600 -0.487 0.000 1.115 21 S CA -0.263 57.688 58.200 -0.414 0.000 0.985 21 S CB 1.760 64.777 63.200 -0.306 0.000 1.133 21 S HN 0.431 nan 8.310 nan 0.000 0.541 22 S N -0.285 115.280 115.700 -0.225 0.000 2.383 22 S HA -0.120 4.350 4.470 -0.000 0.000 0.227 22 S C 1.889 176.382 174.600 -0.179 0.000 1.026 22 S CA 1.372 59.490 58.200 -0.136 0.000 0.981 22 S CB -0.666 62.497 63.200 -0.061 0.000 0.818 22 S HN 0.718 nan 8.310 nan 0.000 0.472 23 Q N 0.489 120.161 119.800 -0.214 0.000 2.084 23 Q HA -0.082 4.258 4.340 -0.000 0.000 0.202 23 Q C 1.935 177.754 176.000 -0.302 0.000 0.978 23 Q CA 1.352 57.036 55.803 -0.198 0.000 0.844 23 Q CB -0.192 28.441 28.738 -0.174 0.000 0.898 23 Q HN 0.483 nan 8.270 nan 0.000 0.426 24 N N 0.690 119.048 118.700 -0.570 0.000 2.104 24 N HA -0.194 4.546 4.740 -0.000 0.000 0.190 24 N C 1.609 176.794 175.510 -0.542 0.000 1.024 24 N CA 1.212 53.732 53.050 -0.883 0.000 0.853 24 N CB -0.219 37.037 38.487 -2.052 0.000 1.008 24 N HN 0.226 nan 8.380 nan 0.000 0.424 25 E N 0.714 120.686 120.200 -0.380 0.000 2.077 25 E HA -0.023 4.327 4.350 -0.000 0.000 0.193 25 E C 1.801 178.441 176.600 0.068 0.000 0.989 25 E CA 1.161 57.634 56.400 0.122 0.000 0.800 25 E CB -0.132 29.695 29.700 0.211 0.000 0.746 25 E HN 0.161 nan 8.360 nan 0.000 0.452 26 S N -0.024 115.666 115.700 -0.017 0.000 2.368 26 S HA -0.081 4.389 4.470 -0.000 0.000 0.224 26 S C 1.887 176.482 174.600 -0.008 0.000 1.029 26 S CA 0.944 59.146 58.200 0.003 0.000 0.988 26 S CB -0.289 62.903 63.200 -0.014 0.000 0.838 26 S HN 0.254 nan 8.310 nan 0.000 0.462 27 L N 1.528 122.726 121.223 -0.042 0.000 2.012 27 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 27 L C 2.335 179.197 176.870 -0.013 0.000 1.073 27 L CA 1.482 56.305 54.840 -0.028 0.000 0.748 27 L CB -0.658 41.374 42.059 -0.045 0.000 0.891 27 L HN 0.451 nan 8.230 nan 0.000 0.431 28 I N -4.584 115.998 120.570 0.020 0.000 3.251 28 I HA -0.040 4.130 4.170 -0.000 0.000 0.277 28 I C 1.872 177.988 176.117 -0.003 0.000 1.268 28 I CA 0.630 61.931 61.300 0.003 0.000 1.449 28 I CB -0.062 37.926 38.000 -0.019 0.000 1.083 28 I HN 0.008 nan 8.210 nan 0.000 0.464 29 S N 1.137 116.858 115.700 0.034 0.000 2.562 29 S HA 0.083 4.553 4.470 -0.000 0.000 0.221 29 S C 1.681 176.277 174.600 -0.007 0.000 0.975 29 S CA 0.191 58.438 58.200 0.080 0.000 0.918 29 S CB -0.107 63.176 63.200 0.138 0.000 0.772 29 S HN 0.465 nan 8.310 nan 0.000 0.531 30 K N 1.655 121.961 120.400 -0.157 0.000 2.044 30 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 30 K C -0.965 175.178 176.600 -0.761 0.000 1.049 30 K CA 1.563 57.602 56.287 -0.413 0.000 0.927 30 K CB -1.127 31.054 32.500 -0.531 0.000 0.713 30 K HN 0.268 nan 8.250 nan 0.000 0.443 31 P HA -0.171 nan 4.420 nan 0.000 0.218 31 P C 0.935 178.185 177.300 -0.083 0.000 1.149 31 P CA 1.033 63.814 63.100 -0.531 0.000 0.817 31 P CB 0.016 31.597 31.700 -0.199 0.000 0.785 32 Y N 0.701 120.934 120.300 -0.111 0.000 2.184 32 Y HA -0.115 4.435 4.550 0.000 0.000 0.290 32 Y C 1.960 177.861 175.900 0.002 0.000 1.129 32 Y CA 1.495 59.585 58.100 -0.017 0.000 1.144 32 Y CB -0.839 37.626 38.460 0.009 0.000 0.995 32 Y HN -0.143 nan 8.280 nan 0.000 0.513 33 N N -0.550 118.148 118.700 -0.004 0.000 2.223 33 N HA -0.238 4.502 4.740 -0.000 0.000 0.185 33 N C 1.987 177.461 175.510 -0.059 0.000 1.016 33 N CA 1.524 54.547 53.050 -0.044 0.000 0.863 33 N CB -0.852 37.660 38.487 0.043 0.000 0.983 33 N HN 0.572 nan 8.380 nan 0.000 0.429 34 H N 0.803 119.830 119.070 -0.072 0.000 2.352 34 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 34 H C 2.023 177.336 175.328 -0.025 0.000 1.097 34 H CA 1.085 57.155 56.048 0.036 0.000 1.311 34 H CB -0.162 29.741 29.762 0.233 0.000 1.377 34 H HN 0.195 nan 8.280 nan 0.000 0.504 35 I N 0.704 121.177 120.570 -0.162 0.000 2.761 35 I HA -0.170 4.000 4.170 -0.000 0.000 0.261 35 I C 1.853 177.807 176.117 -0.271 0.000 1.198 35 I CA 0.338 61.504 61.300 -0.223 0.000 1.482 35 I CB 0.042 37.953 38.000 -0.149 0.000 1.100 35 I HN 0.228 nan 8.210 nan 0.000 0.445 36 L N 0.031 121.073 121.223 -0.302 0.000 2.478 36 L HA -0.094 4.246 4.340 -0.000 0.000 0.223 36 L C 2.197 178.974 176.870 -0.155 0.000 1.140 36 L CA 0.429 55.131 54.840 -0.231 0.000 0.842 36 L CB -0.393 41.536 42.059 -0.217 0.000 0.953 36 L HN 0.300 nan 8.230 nan 0.000 0.452 37 L N -0.407 120.709 121.223 -0.179 0.000 2.187 37 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 37 L C 0.733 177.534 176.870 -0.116 0.000 1.100 37 L CA 1.278 56.035 54.840 -0.139 0.000 0.765 37 L CB -0.264 41.685 42.059 -0.183 0.000 0.904 37 L HN 0.167 nan 8.230 nan 0.000 0.437 38 K N -0.417 119.902 120.400 -0.135 0.000 2.426 38 K HA 0.275 4.595 4.320 -0.000 0.000 0.254 38 K C -1.733 174.814 176.600 -0.089 0.000 0.936 38 K CA -1.826 54.406 56.287 -0.091 0.000 0.801 38 K CB 1.897 34.347 32.500 -0.083 0.000 1.139 38 K HN -0.279 nan 8.250 nan 0.000 0.424 39 P HA -0.111 nan 4.420 nan 0.000 0.221 39 P C 0.709 177.945 177.300 -0.108 0.000 1.150 39 P CA 0.931 63.983 63.100 -0.081 0.000 0.800 39 P CB 0.533 32.197 31.700 -0.061 0.000 0.787 40 G N 1.458 110.198 108.800 -0.099 0.000 2.562 40 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.250 40 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.250 40 G C -0.012 174.738 174.900 -0.250 0.000 1.269 40 G CA -0.169 44.865 45.100 -0.111 0.000 0.919 40 G HN 0.179 nan 8.290 nan 0.000 0.574 41 K N 2.161 122.377 120.400 -0.306 0.000 3.165 41 K HA 0.044 4.364 4.320 -0.000 0.000 0.270 41 K C 1.037 177.031 176.600 -1.010 0.000 1.111 41 K CA 0.510 56.381 56.287 -0.694 0.000 1.216 41 K CB -1.229 31.095 32.500 -0.293 0.000 1.229 41 K HN 0.707 nan 8.250 nan 0.000 0.435 42 N N 0.159 118.411 118.700 -0.747 0.000 2.416 42 N HA -0.005 4.735 4.740 -0.000 0.000 0.291 42 N C -0.404 174.880 175.510 -0.378 0.000 1.257 42 N CA -0.052 52.732 53.050 -0.443 0.000 1.043 42 N CB -0.285 38.091 38.487 -0.184 0.000 1.441 42 N HN 0.164 nan 8.380 nan 0.000 0.490 43 F N 0.064 119.998 119.950 -0.025 0.000 2.817 43 F HA 0.255 4.782 4.527 -0.000 0.000 0.319 43 F C 1.706 177.476 175.800 -0.050 0.000 1.136 43 F CA -1.090 56.893 58.000 -0.029 0.000 1.177 43 F CB 0.382 39.361 39.000 -0.035 0.000 1.088 43 F HN 0.312 nan 8.300 nan 0.000 0.520 44 R N 0.258 120.770 120.500 0.020 0.000 2.073 44 R HA -0.073 4.267 4.340 -0.000 0.000 0.229 44 R C 1.919 178.216 176.300 -0.005 0.000 1.120 44 R CA 0.875 56.942 56.100 -0.054 0.000 0.967 44 R CB -0.697 29.510 30.300 -0.156 0.000 0.862 44 R HN 0.292 nan 8.270 nan 0.000 0.436 45 L N 2.300 123.535 121.223 0.020 0.000 2.187 45 L HA -0.153 4.187 4.340 -0.000 0.000 0.213 45 L C 1.792 178.692 176.870 0.049 0.000 1.100 45 L CA 1.767 56.627 54.840 0.033 0.000 0.765 45 L CB -0.845 41.241 42.059 0.045 0.000 0.904 45 L HN 0.266 nan 8.230 nan 0.000 0.437 46 N N -0.829 117.917 118.700 0.076 0.000 2.135 46 N HA -0.205 4.535 4.740 -0.000 0.000 0.186 46 N C 1.797 177.340 175.510 0.056 0.000 1.027 46 N CA 1.562 54.655 53.050 0.072 0.000 0.849 46 N CB -0.347 38.195 38.487 0.092 0.000 1.002 46 N HN 0.353 nan 8.380 nan 0.000 0.425 47 L N 0.522 121.779 121.223 0.057 0.000 2.079 47 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 47 L C 1.901 178.803 176.870 0.054 0.000 1.081 47 L CA 1.409 56.286 54.840 0.063 0.000 0.752 47 L CB -0.488 41.616 42.059 0.075 0.000 0.896 47 L HN 0.307 nan 8.230 nan 0.000 0.433 48 I N -1.966 118.625 120.570 0.035 0.000 2.142 48 I HA -0.294 3.876 4.170 -0.000 0.000 0.240 48 I C 2.410 178.546 176.117 0.032 0.000 1.078 48 I CA 1.314 62.632 61.300 0.030 0.000 1.343 48 I CB -0.427 37.583 38.000 0.016 0.000 1.046 48 I HN 0.035 nan 8.210 nan 0.000 0.405 49 V N 0.555 120.487 119.914 0.031 0.000 2.380 49 V HA -0.318 3.802 4.120 -0.000 0.000 0.251 49 V C 2.553 178.663 176.094 0.026 0.000 1.063 49 V CA 1.790 64.107 62.300 0.028 0.000 1.055 49 V CB -0.520 31.321 31.823 0.030 0.000 0.657 49 V HN 0.468 nan 8.190 nan 0.000 0.455 50 Q N -0.888 118.931 119.800 0.031 0.000 2.020 50 Q HA -0.040 4.300 4.340 -0.000 0.000 0.198 50 Q C 2.206 178.217 176.000 0.019 0.000 0.974 50 Q CA 1.650 57.468 55.803 0.026 0.000 0.829 50 Q CB -0.398 28.362 28.738 0.037 0.000 0.894 50 Q HN 0.582 nan 8.270 nan 0.000 0.433 51 I N 1.605 122.192 120.570 0.029 0.000 2.335 51 I HA -0.293 3.877 4.170 -0.000 0.000 0.251 51 I C 2.216 178.343 176.117 0.017 0.000 1.129 51 I CA 0.896 62.211 61.300 0.024 0.000 1.402 51 I CB -0.343 37.687 38.000 0.050 0.000 1.069 51 I HN 0.330 nan 8.210 nan 0.000 0.424 52 N N 0.930 119.642 118.700 0.020 0.000 2.348 52 N HA -0.201 4.539 4.740 -0.000 0.000 0.185 52 N C 1.881 177.397 175.510 0.009 0.000 1.019 52 N CA 0.668 53.728 53.050 0.017 0.000 0.880 52 N CB 0.064 38.562 38.487 0.018 0.000 0.965 52 N HN 0.311 nan 8.380 nan 0.000 0.437 53 R N -0.159 120.344 120.500 0.005 0.000 2.249 53 R HA -0.081 4.259 4.340 -0.000 0.000 0.230 53 R C 1.805 178.102 176.300 -0.006 0.000 1.121 53 R CA 0.862 56.961 56.100 -0.001 0.000 0.997 53 R CB 0.190 30.486 30.300 -0.005 0.000 0.867 53 R HN 0.189 nan 8.270 nan 0.000 0.465 54 V N -1.126 118.785 119.914 -0.006 0.000 2.795 54 V HA -0.040 4.080 4.120 -0.000 0.000 0.243 54 V C 1.949 178.045 176.094 0.003 0.000 1.069 54 V CA 0.694 62.989 62.300 -0.008 0.000 1.089 54 V CB -0.126 31.688 31.823 -0.015 0.000 0.756 54 V HN 0.140 nan 8.190 nan 0.000 0.471 55 M N 0.190 119.796 119.600 0.010 0.000 2.236 55 M HA 0.123 4.603 4.480 -0.000 0.000 0.266 55 M C 0.573 176.882 176.300 0.015 0.000 1.070 55 M CA 0.599 55.909 55.300 0.016 0.000 1.137 55 M CB -1.180 31.433 32.600 0.022 0.000 1.378 55 M HN 0.536 nan 8.290 nan 0.000 0.426 56 N N 1.917 120.625 118.700 0.012 0.000 2.696 56 N HA -0.161 4.579 4.740 -0.000 0.000 0.256 56 N C -0.878 174.641 175.510 0.014 0.000 1.031 56 N CA 0.386 53.443 53.050 0.011 0.000 0.730 56 N CB -2.055 36.438 38.487 0.009 0.000 0.894 56 N HN 0.407 nan 8.380 nan 0.000 0.544 57 L N 0.730 121.962 121.223 0.016 0.000 2.395 57 L HA 0.402 4.742 4.340 -0.000 0.000 0.269 57 L C -1.300 175.579 176.870 0.016 0.000 1.133 57 L CA -1.573 53.278 54.840 0.018 0.000 0.812 57 L CB 0.286 42.357 42.059 0.020 0.000 1.125 57 L HN -0.050 nan 8.230 nan 0.000 0.452 58 P HA 0.045 nan 4.420 nan 0.000 0.269 58 P C -0.053 177.255 177.300 0.014 0.000 1.209 58 P CA -0.278 62.831 63.100 0.013 0.000 0.776 58 P CB 0.729 32.436 31.700 0.013 0.000 0.876 59 K N 1.305 121.713 120.400 0.013 0.000 2.127 59 K HA -0.199 4.121 4.320 -0.000 0.000 0.208 59 K C 1.126 177.735 176.600 0.015 0.000 1.047 59 K CA 1.768 58.063 56.287 0.014 0.000 0.927 59 K CB -0.311 32.197 32.500 0.013 0.000 0.716 59 K HN 0.457 nan 8.250 nan 0.000 0.450 60 D N 0.574 120.982 120.400 0.014 0.000 2.194 60 D HA -0.078 4.562 4.640 -0.000 0.000 0.204 60 D C 1.938 178.247 176.300 0.015 0.000 0.964 60 D CA 0.892 54.900 54.000 0.014 0.000 0.846 60 D CB 0.087 40.894 40.800 0.012 0.000 0.962 60 D HN 0.249 nan 8.370 nan 0.000 0.490 61 Q N -0.298 119.511 119.800 0.016 0.000 2.187 61 Q HA -0.043 4.297 4.340 -0.000 0.000 0.199 61 Q C 2.029 178.040 176.000 0.020 0.000 0.957 61 Q CA 0.273 56.087 55.803 0.018 0.000 0.857 61 Q CB 0.087 28.837 28.738 0.021 0.000 0.929 61 Q HN 0.156 nan 8.270 nan 0.000 0.453 62 L N 0.613 121.847 121.223 0.019 0.000 2.083 62 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 62 L C 2.142 179.024 176.870 0.020 0.000 1.083 62 L CA 1.852 56.705 54.840 0.020 0.000 0.752 62 L CB -0.630 41.441 42.059 0.019 0.000 0.899 62 L HN 0.117 nan 8.230 nan 0.000 0.433 63 A N -0.325 122.507 122.820 0.019 0.000 1.908 63 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 63 A C 2.258 179.854 177.584 0.020 0.000 1.181 63 A CA 2.197 54.246 52.037 0.020 0.000 0.627 63 A CB -0.835 18.177 19.000 0.019 0.000 0.818 63 A HN 0.506 nan 8.150 nan 0.000 0.445 64 I N -0.687 119.894 120.570 0.018 0.000 2.202 64 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 64 I C 2.364 178.492 176.117 0.019 0.000 1.091 64 I CA 1.093 62.402 61.300 0.016 0.000 1.368 64 I CB -0.489 37.519 38.000 0.013 0.000 1.058 64 I HN 0.145 nan 8.210 nan 0.000 0.410 65 V N 0.134 120.061 119.914 0.021 0.000 2.324 65 V HA -0.343 3.777 4.120 -0.000 0.000 0.250 65 V C 2.638 178.745 176.094 0.022 0.000 1.060 65 V CA 2.277 64.592 62.300 0.025 0.000 1.042 65 V CB -0.648 31.190 31.823 0.025 0.000 0.650 65 V HN 0.416 nan 8.190 nan 0.000 0.450 66 S N -0.959 114.753 115.700 0.020 0.000 2.359 66 S HA -0.324 4.146 4.470 -0.000 0.000 0.223 66 S C 2.054 176.670 174.600 0.027 0.000 1.039 66 S CA 2.248 60.460 58.200 0.020 0.000 1.042 66 S CB -0.242 62.972 63.200 0.022 0.000 0.915 66 S HN 0.718 nan 8.310 nan 0.000 0.439 67 Q N 0.150 119.967 119.800 0.029 0.000 2.124 67 Q HA -0.046 4.294 4.340 -0.000 0.000 0.202 67 Q C 2.173 178.195 176.000 0.038 0.000 0.977 67 Q CA 1.610 57.434 55.803 0.036 0.000 0.850 67 Q CB -0.277 28.477 28.738 0.026 0.000 0.901 67 Q HN 0.574 nan 8.270 nan 0.000 0.429 68 I N -0.225 120.364 120.570 0.033 0.000 2.127 68 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 68 I C 2.135 178.284 176.117 0.053 0.000 1.075 68 I CA 1.022 62.349 61.300 0.046 0.000 1.334 68 I CB -0.325 37.709 38.000 0.057 0.000 1.040 68 I HN 0.067 nan 8.210 nan 0.000 0.405 69 V N 0.850 120.783 119.914 0.033 0.000 2.343 69 V HA -0.303 3.817 4.120 -0.000 0.000 0.247 69 V C 2.491 178.613 176.094 0.047 0.000 1.051 69 V CA 2.297 64.602 62.300 0.008 0.000 1.036 69 V CB -0.704 31.099 31.823 -0.034 0.000 0.654 69 V HN 0.528 nan 8.190 nan 0.000 0.451 70 E N 0.115 120.352 120.200 0.063 0.000 2.047 70 E HA -0.208 4.142 4.350 -0.000 0.000 0.191 70 E C 2.270 178.966 176.600 0.160 0.000 0.987 70 E CA 1.403 57.868 56.400 0.107 0.000 0.799 70 E CB -0.232 29.522 29.700 0.090 0.000 0.752 70 E HN 0.526 nan 8.360 nan 0.000 0.449 71 L N 0.458 121.762 121.223 0.136 0.000 2.012 71 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 71 L C 2.629 179.586 176.870 0.146 0.000 1.073 71 L CA 1.222 56.144 54.840 0.137 0.000 0.748 71 L CB -0.298 41.778 42.059 0.029 0.000 0.891 71 L HN 0.340 nan 8.230 nan 0.000 0.431 72 L N -1.352 119.933 121.223 0.104 0.000 2.046 72 L HA -0.271 4.068 4.340 -0.000 0.000 0.208 72 L C 2.616 179.539 176.870 0.088 0.000 1.077 72 L CA 1.205 56.088 54.840 0.072 0.000 0.747 72 L CB -0.641 41.404 42.059 -0.024 0.000 0.896 72 L HN 0.366 nan 8.230 nan 0.000 0.432 73 H N 0.320 119.394 119.070 0.007 0.000 2.299 73 H HA -0.117 4.439 4.556 -0.000 0.000 0.302 73 H C 2.146 177.505 175.328 0.052 0.000 1.078 73 H CA 1.832 57.872 56.048 -0.013 0.000 1.323 73 H CB 0.027 29.748 29.762 -0.069 0.000 1.381 73 H HN 0.171 nan 8.280 nan 0.000 0.498 74 N N -0.002 118.649 118.700 -0.082 0.000 2.069 74 N HA -0.164 4.576 4.740 -0.000 0.000 0.191 74 N C 2.190 177.731 175.510 0.053 0.000 1.031 74 N CA 1.744 54.741 53.050 -0.087 0.000 0.852 74 N CB -0.639 37.867 38.487 0.032 0.000 1.018 74 N HN 0.588 nan 8.380 nan 0.000 0.423 75 S N 0.169 116.014 115.700 0.243 0.000 2.428 75 S HA -0.082 4.388 4.470 -0.000 0.000 0.230 75 S C 2.097 176.817 174.600 0.200 0.000 1.014 75 S CA 1.257 59.610 58.200 0.256 0.000 0.957 75 S CB -0.472 62.874 63.200 0.245 0.000 0.784 75 S HN 0.413 nan 8.310 nan 0.000 0.499 76 S N 2.438 118.240 115.700 0.170 0.000 2.402 76 S HA 0.058 4.528 4.470 -0.000 0.000 0.229 76 S C 1.876 176.497 174.600 0.035 0.000 1.021 76 S CA 0.902 59.178 58.200 0.127 0.000 0.974 76 S CB -0.923 62.290 63.200 0.023 0.000 0.800 76 S HN 0.570 nan 8.310 nan 0.000 0.484 77 L N 0.646 121.840 121.223 -0.048 0.000 2.141 77 L HA 0.029 4.369 4.340 -0.000 0.000 0.209 77 L C 2.571 179.460 176.870 0.033 0.000 1.094 77 L CA 0.811 55.630 54.840 -0.035 0.000 0.763 77 L CB -0.688 41.304 42.059 -0.110 0.000 0.908 77 L HN 0.319 nan 8.230 nan 0.000 0.437 78 L N -0.501 120.756 121.223 0.056 0.000 2.046 78 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 78 L C 2.570 179.480 176.870 0.067 0.000 1.077 78 L CA 1.101 55.996 54.840 0.092 0.000 0.747 78 L CB -0.409 41.714 42.059 0.106 0.000 0.896 78 L HN 0.247 nan 8.230 nan 0.000 0.432 79 I N -0.154 120.449 120.570 0.055 0.000 2.286 79 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 79 I C 2.220 178.343 176.117 0.010 0.000 1.104 79 I CA 1.378 62.698 61.300 0.034 0.000 1.397 79 I CB -0.980 37.076 38.000 0.093 0.000 1.072 79 I HN 0.281 nan 8.210 nan 0.000 0.417 80 D N 1.264 121.679 120.400 0.024 0.000 2.123 80 D HA -0.217 4.423 4.640 -0.000 0.000 0.196 80 D C 1.688 177.995 176.300 0.012 0.000 0.992 80 D CA 1.422 55.431 54.000 0.016 0.000 0.833 80 D CB 0.059 40.875 40.800 0.027 0.000 0.954 80 D HN 0.218 nan 8.370 nan 0.000 0.455 81 D N -0.430 119.988 120.400 0.031 0.000 2.178 81 D HA -0.076 4.564 4.640 -0.000 0.000 0.202 81 D C 2.269 178.512 176.300 -0.095 0.000 0.974 81 D CA 0.414 54.449 54.000 0.058 0.000 0.841 81 D CB -0.107 40.796 40.800 0.172 0.000 0.953 81 D HN 0.377 nan 8.370 nan 0.000 0.478 82 I N 1.019 121.435 120.570 -0.257 0.000 2.252 82 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 82 I C 2.133 178.115 176.117 -0.225 0.000 1.102 82 I CA 1.058 62.052 61.300 -0.509 0.000 1.385 82 I CB -0.124 37.671 38.000 -0.341 0.000 1.064 82 I HN -0.074 nan 8.210 nan 0.000 0.414 83 E N 0.481 120.617 120.200 -0.108 0.000 2.204 83 E HA -0.187 4.162 4.350 -0.000 0.000 0.194 83 E C 0.722 177.301 176.600 -0.034 0.000 0.989 83 E CA 0.927 57.296 56.400 -0.052 0.000 0.824 83 E CB 0.083 29.771 29.700 -0.019 0.000 0.756 83 E HN 0.454 nan 8.360 nan 0.000 0.477 84 D N -0.203 120.182 120.400 -0.025 0.000 2.395 84 D HA -0.004 4.636 4.640 -0.000 0.000 0.213 84 D C -0.232 176.072 176.300 0.005 0.000 1.110 84 D CA -0.034 53.966 54.000 0.000 0.000 0.835 84 D CB -0.236 40.577 40.800 0.022 0.000 0.965 84 D HN 0.116 nan 8.370 nan 0.000 0.505 85 N N 0.629 119.321 118.700 -0.014 0.000 2.707 85 N HA -0.245 4.495 4.740 -0.000 0.000 0.253 85 N C -0.428 175.147 175.510 0.109 0.000 0.998 85 N CA -0.023 53.054 53.050 0.045 0.000 0.751 85 N CB -0.392 38.113 38.487 0.031 0.000 0.920 85 N HN 0.177 nan 8.380 nan 0.000 0.539 86 A N 0.963 123.872 122.820 0.148 0.000 2.363 86 A HA 0.371 4.691 4.320 -0.000 0.000 0.270 86 A C -0.923 176.731 177.584 0.117 0.000 1.121 86 A CA -1.026 51.080 52.037 0.114 0.000 0.800 86 A CB 0.646 19.709 19.000 0.105 0.000 1.052 86 A HN 0.355 nan 8.150 nan 0.000 0.493 87 P HA 0.135 nan 4.420 nan 0.000 0.234 87 P C -0.119 177.162 177.300 -0.033 0.000 1.175 87 P CA 0.680 63.752 63.100 -0.047 0.000 0.801 87 P CB 0.277 31.920 31.700 -0.095 0.000 0.891 88 L N -0.537 120.693 121.223 0.010 0.000 2.388 88 L HA 0.653 4.993 4.340 -0.000 0.000 0.264 88 L C -0.223 176.702 176.870 0.090 0.000 0.998 88 L CA -1.052 53.822 54.840 0.056 0.000 0.817 88 L CB 2.588 44.700 42.059 0.088 0.000 1.338 88 L HN -0.249 nan 8.230 nan 0.000 0.414 89 R N 1.762 122.318 120.500 0.094 0.000 2.515 89 R HA 0.463 4.803 4.340 -0.000 0.000 0.278 89 R C -0.719 175.619 176.300 0.063 0.000 1.107 89 R CA -0.701 55.450 56.100 0.085 0.000 0.945 89 R CB 1.080 31.430 30.300 0.084 0.000 1.219 89 R HN 0.534 nan 8.270 nan 0.000 0.434 90 R N 3.288 123.822 120.500 0.056 0.000 3.516 90 R HA -0.218 4.122 4.340 -0.000 0.000 0.271 90 R C 0.595 176.916 176.300 0.036 0.000 1.098 90 R CA 1.132 57.250 56.100 0.030 0.000 0.732 90 R CB -1.821 28.473 30.300 -0.011 0.000 1.152 90 R HN 1.279 nan 8.270 nan 0.000 0.455 91 G N -0.619 108.223 108.800 0.071 0.000 2.189 91 G HA2 -0.388 3.572 3.960 -0.000 0.000 0.267 91 G HA3 -0.388 3.572 3.960 -0.000 0.000 0.267 91 G C 0.011 174.956 174.900 0.074 0.000 0.975 91 G CA 1.026 46.174 45.100 0.080 0.000 0.644 91 G HN 0.664 nan 8.290 nan 0.000 0.537 92 Q N -0.932 118.908 119.800 0.066 0.000 2.496 92 Q HA 0.726 5.066 4.340 -0.000 0.000 0.286 92 Q C -0.419 175.645 176.000 0.107 0.000 1.103 92 Q CA -0.729 55.121 55.803 0.078 0.000 0.813 92 Q CB 0.906 29.674 28.738 0.051 0.000 1.444 92 Q HN 0.058 nan 8.270 nan 0.000 0.443 93 T N 2.663 117.281 114.554 0.106 0.000 2.908 93 T HA 0.088 4.438 4.350 -0.000 0.000 0.301 93 T C 0.044 174.801 174.700 0.095 0.000 1.019 93 T CA 0.417 62.542 62.100 0.042 0.000 1.152 93 T CB 0.102 68.951 68.868 -0.031 0.000 0.966 93 T HN 0.665 nan 8.240 nan 0.000 0.540 94 T N 1.922 116.475 114.554 -0.002 0.000 2.903 94 T HA 0.072 4.422 4.350 -0.000 0.000 0.314 94 T C 1.625 176.292 174.700 -0.055 0.000 1.078 94 T CA -0.714 61.405 62.100 0.031 0.000 1.114 94 T CB 0.582 69.449 68.868 -0.001 0.000 0.987 94 T HN 0.429 nan 8.240 nan 0.000 0.548 95 S N 1.461 117.231 115.700 0.116 0.000 2.383 95 S HA -0.192 4.277 4.470 -0.000 0.000 0.229 95 S C 1.778 176.467 174.600 0.149 0.000 1.030 95 S CA 1.786 60.071 58.200 0.142 0.000 1.002 95 S CB -0.772 62.613 63.200 0.309 0.000 0.829 95 S HN 1.068 nan 8.310 nan 0.000 0.467 96 H N 0.563 119.689 119.070 0.094 0.000 2.491 96 H HA 0.176 4.732 4.556 0.000 0.000 0.290 96 H C 1.605 176.939 175.328 0.009 0.000 1.050 96 H CA 0.903 56.993 56.048 0.069 0.000 1.309 96 H CB -0.402 29.389 29.762 0.050 0.000 1.392 96 H HN 0.298 nan 8.280 nan 0.000 0.554 97 L N -0.201 120.745 121.223 -0.462 0.000 2.418 97 L HA 0.099 4.439 4.340 -0.000 0.000 0.218 97 L C 1.713 178.420 176.870 -0.273 0.000 1.125 97 L CA 0.450 55.078 54.840 -0.354 0.000 0.835 97 L CB 0.014 41.830 42.059 -0.405 0.000 0.953 97 L HN 0.369 nan 8.230 nan 0.000 0.454 98 I N -1.786 118.571 120.570 -0.354 0.000 2.729 98 I HA -0.079 4.091 4.170 -0.000 0.000 0.256 98 I C 1.513 177.245 176.117 -0.642 0.000 1.115 98 I CA 0.837 61.790 61.300 -0.578 0.000 1.446 98 I CB 0.112 37.551 38.000 -0.936 0.000 1.176 98 I HN 0.018 nan 8.210 nan 0.000 0.446 99 F N 1.213 121.101 119.950 -0.103 0.000 2.749 99 F HA 0.426 4.954 4.527 0.001 0.000 0.300 99 F C 1.178 176.972 175.800 -0.011 0.000 1.103 99 F CA 0.222 58.195 58.000 -0.045 0.000 1.342 99 F CB -0.055 38.928 39.000 -0.028 0.000 1.098 99 F HN 0.081 nan 8.300 nan 0.000 0.586 100 G N 0.152 109.015 108.800 0.106 0.000 2.692 100 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.686 100 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.686 100 G C 0.325 175.315 174.900 0.150 0.000 1.243 100 G CA -0.616 44.544 45.100 0.101 0.000 0.782 100 G HN -0.105 nan 8.290 nan 0.000 0.625 101 V N 2.421 122.414 119.914 0.132 0.000 2.343 101 V HA -0.120 4.000 4.120 -0.000 0.000 0.247 101 V C 0.664 176.801 176.094 0.072 0.000 1.051 101 V CA 2.915 65.278 62.300 0.105 0.000 1.036 101 V CB -1.118 30.738 31.823 0.055 0.000 0.654 101 V HN 0.665 nan 8.190 nan 0.000 0.451 102 P HA -0.123 nan 4.420 nan 0.000 0.214 102 P C 2.039 179.369 177.300 0.049 0.000 1.163 102 P CA 1.916 65.043 63.100 0.045 0.000 0.889 102 P CB -0.113 31.611 31.700 0.040 0.000 0.790 103 S N -1.215 114.526 115.700 0.070 0.000 2.382 103 S HA -0.120 4.350 4.470 -0.000 0.000 0.228 103 S C 1.903 176.537 174.600 0.057 0.000 1.027 103 S CA 1.799 60.036 58.200 0.063 0.000 0.991 103 S CB -1.373 61.881 63.200 0.091 0.000 0.823 103 S HN 0.284 nan 8.310 nan 0.000 0.469 104 T N 2.568 117.178 114.554 0.093 0.000 2.777 104 T HA 0.047 4.397 4.350 -0.000 0.000 0.266 104 T C 1.737 176.464 174.700 0.045 0.000 1.040 104 T CA 1.000 63.154 62.100 0.091 0.000 1.141 104 T CB -0.369 68.597 68.868 0.163 0.000 0.868 104 T HN 0.316 nan 8.240 nan 0.000 0.444 105 I N 1.717 122.305 120.570 0.029 0.000 2.179 105 I HA -0.195 3.975 4.170 -0.000 0.000 0.242 105 I C 2.748 178.853 176.117 -0.021 0.000 1.088 105 I CA 1.097 62.395 61.300 -0.003 0.000 1.357 105 I CB -0.428 37.576 38.000 0.006 0.000 1.051 105 I HN 0.318 nan 8.210 nan 0.000 0.409 106 N N 0.517 119.218 118.700 0.002 0.000 2.120 106 N HA -0.168 4.572 4.740 -0.000 0.000 0.188 106 N C 1.766 177.283 175.510 0.012 0.000 1.024 106 N CA 2.044 55.095 53.050 0.002 0.000 0.852 106 N CB 0.032 38.517 38.487 -0.002 0.000 1.003 106 N HN 0.253 nan 8.380 nan 0.000 0.424 107 T N 0.847 115.410 114.554 0.015 0.000 2.746 107 T HA -0.017 4.333 4.350 -0.000 0.000 0.267 107 T C 1.963 176.686 174.700 0.039 0.000 1.039 107 T CA 1.338 63.469 62.100 0.052 0.000 1.142 107 T CB -0.398 68.495 68.868 0.043 0.000 0.866 107 T HN 0.440 nan 8.240 nan 0.000 0.444 108 A N 1.920 124.717 122.820 -0.039 0.000 1.902 108 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 108 A C 2.142 179.408 177.584 -0.531 0.000 1.181 108 A CA 1.831 53.760 52.037 -0.180 0.000 0.623 108 A CB -0.828 18.074 19.000 -0.164 0.000 0.818 108 A HN 0.618 nan 8.150 nan 0.000 0.443 109 N N -1.993 116.448 118.700 -0.431 0.000 2.142 109 N HA -0.177 4.563 4.740 -0.000 0.000 0.186 109 N C 1.757 177.256 175.510 -0.018 0.000 1.023 109 N CA 1.361 54.151 53.050 -0.432 0.000 0.852 109 N CB -0.301 38.148 38.487 -0.064 0.000 0.998 109 N HN 0.605 nan 8.380 nan 0.000 0.424 110 Y N 1.811 122.082 120.300 -0.048 0.000 2.151 110 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 110 Y C 2.140 178.044 175.900 0.007 0.000 1.166 110 Y CA 1.473 59.595 58.100 0.036 0.000 1.163 110 Y CB -0.146 38.294 38.460 -0.035 0.000 0.974 110 Y HN 0.031 nan 8.280 nan 0.000 0.511 111 M N -0.986 118.536 119.600 -0.130 0.000 2.296 111 M HA -0.227 4.253 4.480 -0.000 0.000 0.265 111 M C 2.032 178.282 176.300 -0.083 0.000 1.064 111 M CA 1.227 56.376 55.300 -0.252 0.000 1.109 111 M CB -1.618 30.822 32.600 -0.268 0.000 1.396 111 M HN 0.475 nan 8.290 nan 0.000 0.430 112 Y N -0.877 119.307 120.300 -0.193 0.000 2.128 112 Y HA -0.262 4.288 4.550 -0.000 0.000 0.284 112 Y C 2.256 177.908 175.900 -0.414 0.000 1.154 112 Y CA 0.825 58.745 58.100 -0.300 0.000 1.149 112 Y CB -0.477 37.696 38.460 -0.478 0.000 0.976 112 Y HN 0.067 nan 8.280 nan 0.000 0.505 113 F N -0.522 119.492 119.950 0.106 0.000 2.325 113 F HA -0.104 4.422 4.527 -0.000 0.000 0.299 113 F C 2.233 177.941 175.800 -0.153 0.000 1.090 113 F CA 0.591 58.583 58.000 -0.014 0.000 1.392 113 F CB -0.200 38.784 39.000 -0.026 0.000 1.053 113 F HN -0.126 nan 8.300 nan 0.000 0.521 114 R N 0.363 120.750 120.500 -0.189 0.000 2.115 114 R HA -0.004 4.336 4.340 -0.000 0.000 0.230 114 R C 2.312 178.519 176.300 -0.154 0.000 1.111 114 R CA 1.075 57.020 56.100 -0.259 0.000 0.976 114 R CB -1.064 28.973 30.300 -0.438 0.000 0.870 114 R HN 0.309 nan 8.270 nan 0.000 0.445 115 A N 1.101 123.858 122.820 -0.105 0.000 1.898 115 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 115 A C 2.226 179.718 177.584 -0.154 0.000 1.181 115 A CA 1.249 53.260 52.037 -0.042 0.000 0.620 115 A CB -0.428 18.625 19.000 0.089 0.000 0.819 115 A HN 0.261 nan 8.150 nan 0.000 0.442 116 M N -0.856 118.577 119.600 -0.277 0.000 2.149 116 M HA -0.251 4.229 4.480 -0.000 0.000 0.261 116 M C 2.299 178.382 176.300 -0.361 0.000 1.064 116 M CA 2.183 57.065 55.300 -0.698 0.000 1.102 116 M CB -0.203 32.091 32.600 -0.509 0.000 1.369 116 M HN 0.584 nan 8.290 nan 0.000 0.408 117 Q N 0.145 119.840 119.800 -0.176 0.000 2.224 117 Q HA -0.136 4.204 4.340 -0.000 0.000 0.203 117 Q C 1.911 177.857 176.000 -0.089 0.000 0.970 117 Q CA 1.158 56.900 55.803 -0.102 0.000 0.865 117 Q CB -0.058 28.636 28.738 -0.073 0.000 0.922 117 Q HN 0.609 nan 8.270 nan 0.000 0.445 118 L N -0.717 120.444 121.223 -0.103 0.000 2.093 118 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 118 L C 2.267 179.102 176.870 -0.059 0.000 1.085 118 L CA 0.461 55.262 54.840 -0.065 0.000 0.755 118 L CB -0.298 41.730 42.059 -0.051 0.000 0.904 118 L HN 0.111 nan 8.230 nan 0.000 0.435 119 V N -0.291 119.550 119.914 -0.123 0.000 2.332 119 V HA -0.313 3.807 4.120 -0.000 0.000 0.248 119 V C 2.489 178.586 176.094 0.005 0.000 1.055 119 V CA 2.230 64.463 62.300 -0.111 0.000 1.038 119 V CB -0.480 31.160 31.823 -0.306 0.000 0.651 119 V HN 0.469 nan 8.190 nan 0.000 0.450 120 S N -0.655 115.075 115.700 0.050 0.000 2.469 120 S HA -0.232 4.238 4.470 -0.000 0.000 0.238 120 S C 1.669 176.319 174.600 0.084 0.000 0.998 120 S CA 1.090 59.430 58.200 0.234 0.000 0.957 120 S CB -0.300 62.989 63.200 0.148 0.000 0.764 120 S HN 0.718 nan 8.310 nan 0.000 0.514 121 Q N 0.063 119.881 119.800 0.029 0.000 2.360 121 Q HA 0.311 4.651 4.340 -0.000 0.000 0.202 121 Q C 1.486 177.498 176.000 0.020 0.000 0.915 121 Q CA -0.033 55.774 55.803 0.007 0.000 0.943 121 Q CB -0.090 28.644 28.738 -0.007 0.000 1.064 121 Q HN 0.484 nan 8.270 nan 0.000 0.511 122 L N -0.608 120.640 121.223 0.042 0.000 2.156 122 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 122 L C 1.153 178.052 176.870 0.048 0.000 1.095 122 L CA 0.810 55.675 54.840 0.042 0.000 0.770 122 L CB 0.326 42.412 42.059 0.046 0.000 0.914 122 L HN 0.047 nan 8.230 nan 0.000 0.439 123 T N -2.546 112.050 114.554 0.070 0.000 2.802 123 T HA 0.277 4.627 4.350 -0.000 0.000 0.311 123 T C 0.308 175.030 174.700 0.037 0.000 1.405 123 T CA 0.002 62.137 62.100 0.059 0.000 1.016 123 T CB 1.637 70.555 68.868 0.084 0.000 1.352 123 T HN 0.095 nan 8.240 nan 0.000 0.498 124 T N -0.508 114.051 114.554 0.008 0.000 3.040 124 T HA 0.372 4.722 4.350 -0.000 0.000 0.266 124 T C 0.270 174.965 174.700 -0.010 0.000 1.005 124 T CA -0.292 61.784 62.100 -0.039 0.000 0.906 124 T CB -0.134 68.705 68.868 -0.049 0.000 1.082 124 T HN 0.488 nan 8.240 nan 0.000 0.531 125 K N 2.823 123.244 120.400 0.035 0.000 2.351 125 K HA 0.136 4.456 4.320 -0.000 0.000 0.287 125 K C 0.949 177.605 176.600 0.092 0.000 1.068 125 K CA -0.187 56.130 56.287 0.049 0.000 0.998 125 K CB 0.639 33.171 32.500 0.053 0.000 0.968 125 K HN 0.302 nan 8.250 nan 0.000 0.464 126 E N 2.955 123.198 120.200 0.071 0.000 2.187 126 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 126 E C -1.016 175.700 176.600 0.194 0.000 1.004 126 E CA 1.334 57.805 56.400 0.119 0.000 0.813 126 E CB -0.678 29.063 29.700 0.068 0.000 0.736 126 E HN 0.573 nan 8.360 nan 0.000 0.468 127 P HA -0.091 nan 4.420 nan 0.000 0.215 127 P C 1.927 179.302 177.300 0.126 0.000 1.160 127 P CA 0.615 63.786 63.100 0.118 0.000 0.869 127 P CB -0.130 31.609 31.700 0.064 0.000 0.782 128 L N -0.683 120.605 121.223 0.108 0.000 2.081 128 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 128 L C 2.672 179.615 176.870 0.121 0.000 1.080 128 L CA 1.765 56.661 54.840 0.094 0.000 0.754 128 L CB -1.798 40.310 42.059 0.082 0.000 0.893 128 L HN -0.141 nan 8.230 nan 0.000 0.433 129 Y N -0.326 120.004 120.300 0.051 0.000 2.128 129 Y HA -0.335 4.215 4.550 -0.000 0.000 0.284 129 Y C 2.765 178.710 175.900 0.076 0.000 1.154 129 Y CA 2.305 60.428 58.100 0.039 0.000 1.149 129 Y CB -0.721 37.748 38.460 0.015 0.000 0.976 129 Y HN 0.525 nan 8.280 nan 0.000 0.505 130 H N -0.505 118.530 119.070 -0.059 0.000 2.421 130 H HA -0.145 4.411 4.556 -0.000 0.000 0.298 130 H C 1.813 177.055 175.328 -0.143 0.000 1.087 130 H CA 1.340 57.301 56.048 -0.144 0.000 1.330 130 H CB 0.078 29.840 29.762 0.000 0.000 1.388 130 H HN 0.339 nan 8.280 nan 0.000 0.526 131 N N 0.421 119.179 118.700 0.095 0.000 2.106 131 N HA -0.127 4.613 4.740 -0.000 0.000 0.188 131 N C 2.039 177.555 175.510 0.009 0.000 1.029 131 N CA 0.990 54.065 53.050 0.043 0.000 0.848 131 N CB -0.295 38.206 38.487 0.024 0.000 1.007 131 N HN 0.381 nan 8.380 nan 0.000 0.423 132 L N 0.490 121.689 121.223 -0.040 0.000 2.046 132 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 132 L C 2.009 178.825 176.870 -0.090 0.000 1.077 132 L CA 0.750 55.557 54.840 -0.055 0.000 0.747 132 L CB -0.365 41.653 42.059 -0.068 0.000 0.896 132 L HN 0.129 nan 8.230 nan 0.000 0.432 133 I N -0.160 120.261 120.570 -0.249 0.000 2.252 133 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 133 I C 2.537 178.647 176.117 -0.010 0.000 1.102 133 I CA 1.586 62.750 61.300 -0.226 0.000 1.385 133 I CB -1.230 36.481 38.000 -0.481 0.000 1.064 133 I HN 0.265 nan 8.210 nan 0.000 0.414 134 T N 1.349 115.922 114.554 0.031 0.000 2.788 134 T HA -0.092 4.258 4.350 -0.000 0.000 0.268 134 T C 2.065 176.803 174.700 0.063 0.000 1.044 134 T CA 1.143 63.291 62.100 0.079 0.000 1.139 134 T CB -0.168 68.764 68.868 0.106 0.000 0.867 134 T HN 0.207 nan 8.240 nan 0.000 0.454 135 I N 0.264 120.869 120.570 0.059 0.000 2.179 135 I HA -0.120 4.050 4.170 -0.000 0.000 0.242 135 I C 2.071 178.226 176.117 0.062 0.000 1.088 135 I CA 1.283 62.613 61.300 0.050 0.000 1.357 135 I CB -0.352 37.677 38.000 0.049 0.000 1.051 135 I HN 0.163 nan 8.210 nan 0.000 0.409 136 F N 1.860 121.775 119.950 -0.058 0.000 2.069 136 F HA -0.311 4.216 4.527 -0.000 0.000 0.298 136 F C 2.439 178.197 175.800 -0.069 0.000 1.113 136 F CA 1.952 59.910 58.000 -0.071 0.000 1.214 136 F CB -0.428 38.520 39.000 -0.087 0.000 0.978 136 F HN 0.057 nan 8.300 nan 0.000 0.474 137 N N 0.741 119.544 118.700 0.172 0.000 2.104 137 N HA -0.206 4.534 4.740 -0.000 0.000 0.190 137 N C 1.795 177.276 175.510 -0.048 0.000 1.024 137 N CA 1.923 55.010 53.050 0.061 0.000 0.853 137 N CB -0.323 38.226 38.487 0.103 0.000 1.008 137 N HN 0.528 nan 8.380 nan 0.000 0.424 138 E N 0.046 120.231 120.200 -0.026 0.000 2.051 138 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 138 E C 1.631 178.188 176.600 -0.073 0.000 0.991 138 E CA 0.842 57.220 56.400 -0.036 0.000 0.799 138 E CB 0.023 29.715 29.700 -0.013 0.000 0.748 138 E HN 0.360 nan 8.360 nan 0.000 0.449 139 E N 0.513 120.646 120.200 -0.111 0.000 2.152 139 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 139 E C 2.178 178.668 176.600 -0.184 0.000 0.983 139 E CA 0.401 56.722 56.400 -0.132 0.000 0.818 139 E CB -0.052 29.567 29.700 -0.134 0.000 0.758 139 E HN 0.232 nan 8.360 nan 0.000 0.467 140 L N 0.529 121.578 121.223 -0.290 0.000 2.083 140 L HA -0.102 4.238 4.340 -0.000 0.000 0.209 140 L C 2.419 179.256 176.870 -0.056 0.000 1.083 140 L CA 1.097 55.773 54.840 -0.274 0.000 0.752 140 L CB -0.669 41.100 42.059 -0.484 0.000 0.899 140 L HN 0.141 nan 8.230 nan 0.000 0.433 141 I N -0.074 120.446 120.570 -0.084 0.000 2.252 141 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 141 I C 2.191 178.302 176.117 -0.010 0.000 1.102 141 I CA 0.845 62.123 61.300 -0.037 0.000 1.385 141 I CB -0.171 37.802 38.000 -0.045 0.000 1.064 141 I HN 0.327 nan 8.210 nan 0.000 0.414 142 N N 0.805 119.483 118.700 -0.037 0.000 2.120 142 N HA -0.142 4.598 4.740 -0.000 0.000 0.188 142 N C 1.937 177.418 175.510 -0.048 0.000 1.024 142 N CA 1.267 54.293 53.050 -0.040 0.000 0.852 142 N CB -0.477 37.984 38.487 -0.043 0.000 1.003 142 N HN 0.281 nan 8.380 nan 0.000 0.424 143 L N 0.130 121.314 121.223 -0.066 0.000 1.989 143 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 143 L C 2.099 178.879 176.870 -0.151 0.000 1.071 143 L CA 1.494 56.260 54.840 -0.124 0.000 0.749 143 L CB -0.484 41.458 42.059 -0.195 0.000 0.890 143 L HN 0.254 nan 8.230 nan 0.000 0.431 144 H N -1.058 117.944 119.070 -0.112 0.000 2.423 144 H HA -0.056 4.500 4.556 -0.000 0.000 0.297 144 H C 2.388 177.669 175.328 -0.079 0.000 1.075 144 H CA 1.046 57.045 56.048 -0.082 0.000 1.342 144 H CB 0.057 29.778 29.762 -0.068 0.000 1.395 144 H HN 0.157 nan 8.280 nan 0.000 0.530 145 R N -0.403 120.108 120.500 0.018 0.000 2.075 145 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 145 R C 2.569 178.805 176.300 -0.106 0.000 1.126 145 R CA 1.155 57.228 56.100 -0.046 0.000 0.963 145 R CB -0.473 29.796 30.300 -0.052 0.000 0.858 145 R HN 0.376 nan 8.270 nan 0.000 0.435 146 G N 0.552 109.288 108.800 -0.107 0.000 2.433 146 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.216 146 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.216 146 G C 1.389 176.189 174.900 -0.166 0.000 1.186 146 G CA 0.750 45.763 45.100 -0.145 0.000 0.779 146 G HN 0.249 nan 8.290 nan 0.000 0.543 147 Q N 0.689 120.409 119.800 -0.134 0.000 2.124 147 Q HA 0.062 4.402 4.340 -0.000 0.000 0.202 147 Q C 2.521 178.460 176.000 -0.102 0.000 0.977 147 Q CA 2.065 57.797 55.803 -0.118 0.000 0.850 147 Q CB -0.946 27.709 28.738 -0.140 0.000 0.901 147 Q HN 0.314 nan 8.270 nan 0.000 0.429 148 G N 0.345 109.095 108.800 -0.084 0.000 2.422 148 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 148 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 148 G C 1.285 176.108 174.900 -0.128 0.000 1.146 148 G CA 0.895 45.963 45.100 -0.054 0.000 0.769 148 G HN 0.395 nan 8.290 nan 0.000 0.547 149 L N 0.734 121.784 121.223 -0.289 0.000 2.072 149 L HA 0.098 4.438 4.340 -0.000 0.000 0.205 149 L C 2.215 178.613 176.870 -0.786 0.000 1.079 149 L CA 1.967 56.439 54.840 -0.613 0.000 0.752 149 L CB -0.571 41.043 42.059 -0.743 0.000 0.906 149 L HN 0.142 nan 8.230 nan 0.000 0.436 150 D N -0.518 119.591 120.400 -0.485 0.000 2.123 150 D HA -0.209 4.431 4.640 -0.000 0.000 0.196 150 D C 2.248 178.541 176.300 -0.012 0.000 0.992 150 D CA 1.548 55.435 54.000 -0.189 0.000 0.833 150 D CB -0.051 40.713 40.800 -0.061 0.000 0.954 150 D HN 0.431 nan 8.370 nan 0.000 0.455 151 I N -0.584 119.973 120.570 -0.022 0.000 2.252 151 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 151 I C 2.097 178.280 176.117 0.109 0.000 1.102 151 I CA 0.718 62.047 61.300 0.048 0.000 1.385 151 I CB -0.316 37.706 38.000 0.036 0.000 1.064 151 I HN 0.091 nan 8.210 nan 0.000 0.414 152 Y N 1.060 121.355 120.300 -0.008 0.000 2.097 152 Y HA -0.309 4.241 4.550 0.000 0.000 0.282 152 Y C 2.359 178.442 175.900 0.306 0.000 1.152 152 Y CA 1.821 60.002 58.100 0.134 0.000 1.136 152 Y CB -0.238 38.164 38.460 -0.096 0.000 0.975 152 Y HN 0.102 nan 8.280 nan 0.000 0.498 153 W N 0.827 122.348 121.300 0.368 0.000 2.335 153 W HA -0.199 4.460 4.660 -0.001 0.000 0.311 153 W C 2.754 179.353 176.519 0.134 0.000 1.213 153 W CA 1.738 59.243 57.345 0.266 0.000 1.274 153 W CB -1.270 28.307 29.460 0.196 0.000 1.148 153 W HN 0.167 nan 8.180 nan 0.000 0.498 154 R N 0.537 121.242 120.500 0.342 0.000 2.073 154 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 154 R C 1.442 177.784 176.300 0.069 0.000 1.134 154 R CA 2.124 58.330 56.100 0.176 0.000 0.952 154 R CB -0.470 29.909 30.300 0.130 0.000 0.850 154 R HN -0.058 nan 8.270 nan 0.000 0.433 155 D N -0.807 119.602 120.400 0.016 0.000 2.347 155 D HA -0.058 4.582 4.640 -0.000 0.000 0.213 155 D C 0.759 176.851 176.300 -0.347 0.000 0.985 155 D CA 0.796 54.703 54.000 -0.154 0.000 0.879 155 D CB 0.119 40.804 40.800 -0.191 0.000 0.919 155 D HN 0.250 nan 8.370 nan 0.000 0.526 156 F N 0.027 119.848 119.950 -0.216 0.000 2.678 156 F HA 0.199 4.726 4.527 0.001 0.000 0.305 156 F C 0.675 176.445 175.800 -0.049 0.000 1.090 156 F CA -0.691 57.181 58.000 -0.214 0.000 1.272 156 F CB 0.354 39.079 39.000 -0.457 0.000 1.060 156 F HN -0.165 nan 8.300 nan 0.000 0.576 157 L N 3.732 125.011 121.223 0.094 0.000 2.525 157 L HA 0.068 4.408 4.340 -0.000 0.000 0.278 157 L C -1.557 175.332 176.870 0.031 0.000 1.218 157 L CA -0.793 54.096 54.840 0.081 0.000 0.878 157 L CB 0.229 42.320 42.059 0.053 0.000 1.127 157 L HN -0.128 nan 8.230 nan 0.000 0.492 158 P HA 0.050 nan 4.420 nan 0.000 0.249 158 P C 0.490 177.846 177.300 0.093 0.000 1.583 158 P CA -0.072 63.061 63.100 0.055 0.000 0.988 158 P CB 0.305 32.022 31.700 0.029 0.000 1.530 159 E N 0.768 121.056 120.200 0.146 0.000 2.038 159 E HA -0.088 4.262 4.350 -0.000 0.000 0.195 159 E C 0.135 176.828 176.600 0.156 0.000 1.000 159 E CA 0.956 57.461 56.400 0.176 0.000 0.803 159 E CB 0.043 29.911 29.700 0.280 0.000 0.750 159 E HN 0.294 nan 8.360 nan 0.000 0.448 160 I N 1.847 122.528 120.570 0.185 0.000 2.436 160 I HA 0.237 4.407 4.170 -0.000 0.000 0.289 160 I C -0.675 175.421 176.117 -0.036 0.000 1.010 160 I CA -0.809 60.554 61.300 0.104 0.000 1.098 160 I CB 2.061 40.191 38.000 0.216 0.000 1.266 160 I HN 0.020 nan 8.210 nan 0.000 0.434 161 I N 7.868 128.376 120.570 -0.104 0.000 2.359 161 I HA 0.325 4.495 4.170 -0.000 0.000 0.284 161 I C -2.075 173.853 176.117 -0.316 0.000 1.018 161 I CA -2.210 58.984 61.300 -0.176 0.000 1.173 161 I CB 0.782 38.740 38.000 -0.069 0.000 1.326 161 I HN 0.239 nan 8.210 nan 0.000 0.462 162 P HA 0.192 nan 4.420 nan 0.000 0.272 162 P C 0.128 177.205 177.300 -0.371 0.000 1.223 162 P CA -0.045 62.655 63.100 -0.666 0.000 0.784 162 P CB 0.560 31.393 31.700 -1.445 0.000 0.923 163 T N -2.092 112.311 114.554 -0.252 0.000 2.788 163 T HA 0.097 4.447 4.350 -0.000 0.000 0.280 163 T C 1.276 175.900 174.700 -0.127 0.000 0.984 163 T CA -0.356 61.647 62.100 -0.163 0.000 0.972 163 T CB 0.607 69.422 68.868 -0.089 0.000 1.039 163 T HN 0.502 nan 8.240 nan 0.000 0.530 164 Q N -0.187 119.544 119.800 -0.115 0.000 2.124 164 Q HA -0.187 4.153 4.340 -0.000 0.000 0.202 164 Q C 2.176 178.248 176.000 0.120 0.000 0.977 164 Q CA 1.838 57.596 55.803 -0.076 0.000 0.850 164 Q CB -0.159 28.511 28.738 -0.114 0.000 0.901 164 Q HN 0.917 nan 8.270 nan 0.000 0.429 165 E N -0.107 120.151 120.200 0.097 0.000 2.077 165 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 165 E C 1.993 178.686 176.600 0.155 0.000 0.989 165 E CA 1.230 57.712 56.400 0.136 0.000 0.800 165 E CB -0.064 29.693 29.700 0.096 0.000 0.746 165 E HN 0.429 nan 8.360 nan 0.000 0.452 166 M N -0.319 119.354 119.600 0.122 0.000 2.117 166 M HA -0.163 4.316 4.480 -0.000 0.000 0.262 166 M C 2.210 178.715 176.300 0.342 0.000 1.065 166 M CA 1.599 57.015 55.300 0.194 0.000 1.114 166 M CB -0.420 32.229 32.600 0.080 0.000 1.361 166 M HN 0.252 nan 8.290 nan 0.000 0.408 167 Y N 1.219 121.606 120.300 0.145 0.000 2.128 167 Y HA -0.249 4.300 4.550 -0.000 0.000 0.284 167 Y C 1.867 177.925 175.900 0.262 0.000 1.154 167 Y CA 1.756 60.009 58.100 0.255 0.000 1.149 167 Y CB -0.272 38.250 38.460 0.102 0.000 0.976 167 Y HN 0.087 nan 8.280 nan 0.000 0.505 168 L N 0.201 121.617 121.223 0.322 0.000 2.083 168 L HA -0.246 4.094 4.340 -0.000 0.000 0.209 168 L C 2.129 179.049 176.870 0.083 0.000 1.083 168 L CA 1.221 56.188 54.840 0.211 0.000 0.752 168 L CB -0.651 41.586 42.059 0.297 0.000 0.899 168 L HN 0.295 nan 8.230 nan 0.000 0.433 169 N N -0.249 118.516 118.700 0.108 0.000 2.188 169 N HA -0.191 4.549 4.740 -0.000 0.000 0.184 169 N C 1.837 177.358 175.510 0.018 0.000 1.018 169 N CA 1.173 54.264 53.050 0.069 0.000 0.858 169 N CB -0.242 38.302 38.487 0.095 0.000 0.989 169 N HN 0.263 nan 8.380 nan 0.000 0.426 170 M N 0.929 120.543 119.600 0.023 0.000 2.086 170 M HA -0.090 4.390 4.480 -0.000 0.000 0.261 170 M C 1.685 177.907 176.300 -0.129 0.000 1.067 170 M CA 1.263 56.513 55.300 -0.084 0.000 1.116 170 M CB -0.473 32.066 32.600 -0.101 0.000 1.348 170 M HN -0.121 nan 8.290 nan 0.000 0.407 171 V N 1.018 120.817 119.914 -0.192 0.000 2.343 171 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 171 V C 2.761 178.822 176.094 -0.054 0.000 1.051 171 V CA 1.562 63.767 62.300 -0.157 0.000 1.036 171 V CB -0.717 30.984 31.823 -0.204 0.000 0.654 171 V HN 0.481 nan 8.190 nan 0.000 0.451 172 M N -0.229 119.350 119.600 -0.034 0.000 2.080 172 M HA -0.183 4.297 4.480 -0.000 0.000 0.260 172 M C 2.145 178.436 176.300 -0.015 0.000 1.068 172 M CA 1.753 57.045 55.300 -0.013 0.000 1.109 172 M CB -1.394 31.206 32.600 -0.000 0.000 1.342 172 M HN 0.478 nan 8.290 nan 0.000 0.405 173 N N 0.103 118.784 118.700 -0.031 0.000 2.062 173 N HA -0.166 4.574 4.740 -0.000 0.000 0.191 173 N C 1.753 177.238 175.510 -0.043 0.000 1.042 173 N CA 1.261 54.287 53.050 -0.040 0.000 0.845 173 N CB -0.167 38.285 38.487 -0.059 0.000 1.024 173 N HN 0.402 nan 8.380 nan 0.000 0.424 174 K N 0.672 121.040 120.400 -0.053 0.000 1.968 174 K HA -0.050 4.270 4.320 -0.000 0.000 0.215 174 K C 2.023 178.628 176.600 0.009 0.000 1.040 174 K CA 1.705 57.963 56.287 -0.049 0.000 0.959 174 K CB -0.316 32.147 32.500 -0.062 0.000 0.740 174 K HN -0.030 nan 8.250 nan 0.000 0.443 175 T N 0.062 114.653 114.554 0.061 0.000 2.684 175 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 175 T C 1.819 176.675 174.700 0.259 0.000 1.036 175 T CA 1.460 63.675 62.100 0.191 0.000 1.148 175 T CB -0.702 68.300 68.868 0.225 0.000 0.863 175 T HN 0.590 nan 8.240 nan 0.000 0.436 176 G N 0.638 109.523 108.800 0.142 0.000 2.509 176 G HA2 0.039 3.999 3.960 -0.000 0.000 0.218 176 G HA3 0.039 3.999 3.960 -0.000 0.000 0.218 176 G C 1.627 176.599 174.900 0.120 0.000 1.124 176 G CA 0.813 45.994 45.100 0.135 0.000 0.776 176 G HN 0.572 nan 8.290 nan 0.000 0.547 177 G N 0.886 109.719 108.800 0.055 0.000 2.421 177 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.216 177 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.216 177 G C 1.645 176.528 174.900 -0.030 0.000 1.171 177 G CA 0.978 46.073 45.100 -0.009 0.000 0.775 177 G HN 0.389 nan 8.290 nan 0.000 0.543 178 L N -0.721 120.474 121.223 -0.046 0.000 2.179 178 L HA 0.343 4.683 4.340 -0.000 0.000 0.208 178 L C 2.412 179.191 176.870 -0.152 0.000 1.096 178 L CA 0.989 55.743 54.840 -0.144 0.000 0.779 178 L CB -0.406 41.518 42.059 -0.225 0.000 0.922 178 L HN 0.189 nan 8.230 nan 0.000 0.443 179 F N -0.291 119.616 119.950 -0.070 0.000 2.113 179 F HA -0.117 4.410 4.527 -0.000 0.000 0.297 179 F C 2.634 178.414 175.800 -0.033 0.000 1.103 179 F CA 1.347 59.310 58.000 -0.061 0.000 1.248 179 F CB -0.402 38.557 39.000 -0.068 0.000 0.999 179 F HN -0.057 nan 8.300 nan 0.000 0.475 180 R N -0.190 120.408 120.500 0.163 0.000 2.081 180 R HA -0.168 4.172 4.340 -0.000 0.000 0.235 180 R C 2.153 178.480 176.300 0.045 0.000 1.131 180 R CA 1.305 57.456 56.100 0.087 0.000 0.960 180 R CB -0.857 29.475 30.300 0.053 0.000 0.856 180 R HN 0.235 nan 8.270 nan 0.000 0.436 181 L N 0.818 122.045 121.223 0.007 0.000 2.012 181 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 181 L C 1.905 178.780 176.870 0.007 0.000 1.073 181 L CA 2.035 56.865 54.840 -0.017 0.000 0.748 181 L CB -0.855 41.155 42.059 -0.081 0.000 0.891 181 L HN 0.074 nan 8.230 nan 0.000 0.431 182 T N -0.218 114.334 114.554 -0.003 0.000 2.708 182 T HA -0.178 4.172 4.350 -0.000 0.000 0.266 182 T C 1.834 176.558 174.700 0.040 0.000 1.037 182 T CA 1.706 63.811 62.100 0.008 0.000 1.146 182 T CB -0.461 68.395 68.868 -0.021 0.000 0.865 182 T HN 0.305 nan 8.240 nan 0.000 0.435 183 L N 1.152 122.415 121.223 0.065 0.000 2.017 183 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 183 L C 2.539 179.446 176.870 0.062 0.000 1.073 183 L CA 1.691 56.578 54.840 0.079 0.000 0.745 183 L CB -0.356 41.770 42.059 0.113 0.000 0.894 183 L HN 0.088 nan 8.230 nan 0.000 0.432 184 R N -0.885 119.647 120.500 0.054 0.000 2.081 184 R HA -0.134 4.206 4.340 -0.000 0.000 0.235 184 R C 2.258 178.583 176.300 0.042 0.000 1.131 184 R CA 1.601 57.728 56.100 0.045 0.000 0.960 184 R CB -0.583 29.739 30.300 0.038 0.000 0.856 184 R HN 0.373 nan 8.270 nan 0.000 0.436 185 L N 0.232 121.481 121.223 0.043 0.000 2.017 185 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 185 L C 2.615 179.508 176.870 0.040 0.000 1.073 185 L CA 1.504 56.370 54.840 0.043 0.000 0.745 185 L CB -0.386 41.703 42.059 0.049 0.000 0.894 185 L HN 0.244 nan 8.230 nan 0.000 0.432 186 M N -0.718 118.906 119.600 0.040 0.000 2.117 186 M HA -0.227 4.253 4.480 -0.000 0.000 0.262 186 M C 2.157 178.480 176.300 0.037 0.000 1.065 186 M CA 1.749 57.072 55.300 0.038 0.000 1.114 186 M CB -0.394 32.230 32.600 0.040 0.000 1.361 186 M HN 0.219 nan 8.290 nan 0.000 0.408 187 E N 0.191 120.416 120.200 0.042 0.000 2.110 187 E HA -0.151 4.199 4.350 -0.000 0.000 0.193 187 E C 2.020 178.641 176.600 0.035 0.000 0.988 187 E CA 1.216 57.640 56.400 0.040 0.000 0.804 187 E CB -0.125 29.602 29.700 0.046 0.000 0.745 187 E HN 0.512 nan 8.360 nan 0.000 0.458 188 A N 0.708 123.548 122.820 0.034 0.000 2.066 188 A HA -0.072 4.248 4.320 -0.000 0.000 0.218 188 A C 2.050 179.653 177.584 0.032 0.000 1.157 188 A CA 0.759 52.815 52.037 0.031 0.000 0.670 188 A CB -0.241 18.777 19.000 0.031 0.000 0.804 188 A HN 0.121 nan 8.150 nan 0.000 0.453 189 L N -0.843 120.399 121.223 0.033 0.000 2.307 189 L HA 0.049 4.389 4.340 -0.000 0.000 0.211 189 L C 1.441 178.327 176.870 0.028 0.000 1.099 189 L CA 0.161 55.020 54.840 0.032 0.000 0.816 189 L CB -0.221 41.857 42.059 0.032 0.000 0.952 189 L HN 0.334 nan 8.230 nan 0.000 0.455 190 S N 1.042 116.759 115.700 0.027 0.000 2.626 190 S HA -0.011 4.459 4.470 -0.000 0.000 0.303 190 S C -0.893 173.720 174.600 0.022 0.000 1.256 190 S CA -1.057 57.157 58.200 0.024 0.000 1.069 190 S CB 0.587 63.802 63.200 0.025 0.000 0.807 190 S HN 0.099 nan 8.310 nan 0.000 0.500 191 P HA -0.030 nan 4.420 nan 0.000 0.215 191 P C 0.579 177.889 177.300 0.016 0.000 1.157 191 P CA 0.428 63.538 63.100 0.017 0.000 0.859 191 P CB -0.402 31.306 31.700 0.014 0.000 0.786 198 S N 2.183 117.955 115.700 0.120 0.000 2.608 198 S HA 0.438 4.908 4.470 -0.000 0.000 0.291 198 S C 0.911 175.592 174.600 0.134 0.000 1.146 198 S CA -0.711 57.552 58.200 0.105 0.000 1.043 198 S CB 0.976 64.223 63.200 0.078 0.000 1.037 198 S HN 0.551 nan 8.310 nan 0.000 0.520 199 L N 4.123 125.421 121.223 0.125 0.000 2.629 199 L HA 0.182 4.522 4.340 -0.000 0.000 0.230 199 L C 1.592 178.583 176.870 0.202 0.000 1.151 199 L CA -0.064 54.874 54.840 0.163 0.000 0.924 199 L CB -0.010 42.120 42.059 0.117 0.000 1.137 199 L HN 0.575 nan 8.230 nan 0.000 0.457 200 V N 0.914 120.914 119.914 0.143 0.000 2.295 200 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 200 V C -0.178 175.970 176.094 0.091 0.000 1.049 200 V CA 1.972 64.338 62.300 0.109 0.000 1.024 200 V CB -1.091 30.777 31.823 0.076 0.000 0.648 200 V HN 0.377 nan 8.190 nan 0.000 0.447 201 P HA -0.191 nan 4.420 nan 0.000 0.215 201 P C 1.742 179.042 177.300 0.000 0.000 1.153 201 P CA 1.480 64.619 63.100 0.064 0.000 0.853 201 P CB -0.143 31.658 31.700 0.168 0.000 0.788 202 F N -0.110 119.830 119.950 -0.016 0.000 2.126 202 F HA -0.185 4.342 4.527 0.000 0.000 0.299 202 F C 1.959 177.695 175.800 -0.106 0.000 1.096 202 F CA 1.289 59.250 58.000 -0.064 0.000 1.255 202 F CB -0.818 38.196 39.000 0.023 0.000 0.997 202 F HN -0.236 nan 8.300 nan 0.000 0.479 203 I N 0.911 121.464 120.570 -0.029 0.000 2.394 203 I HA -0.258 3.912 4.170 -0.000 0.000 0.251 203 I C 1.935 177.857 176.117 -0.325 0.000 1.136 203 I CA 1.467 62.669 61.300 -0.163 0.000 1.425 203 I CB -0.884 37.177 38.000 0.101 0.000 1.079 203 I HN 0.205 nan 8.210 nan 0.000 0.425 204 N N -0.340 118.233 118.700 -0.212 0.000 2.084 204 N HA -0.210 4.530 4.740 -0.000 0.000 0.190 204 N C 1.770 177.096 175.510 -0.306 0.000 1.030 204 N CA 1.128 54.059 53.050 -0.198 0.000 0.849 204 N CB -0.206 38.214 38.487 -0.111 0.000 1.012 204 N HN 0.201 nan 8.380 nan 0.000 0.423 205 L N 1.123 122.115 121.223 -0.384 0.000 2.042 205 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 205 L C 1.936 178.509 176.870 -0.494 0.000 1.076 205 L CA 1.293 55.880 54.840 -0.421 0.000 0.749 205 L CB -0.770 40.984 42.059 -0.507 0.000 0.893 205 L HN 0.206 nan 8.230 nan 0.000 0.432 206 L N -0.264 120.530 121.223 -0.715 0.000 2.042 206 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 206 L C 2.317 178.774 176.870 -0.689 0.000 1.076 206 L CA 2.144 56.554 54.840 -0.717 0.000 0.749 206 L CB -1.449 40.096 42.059 -0.856 0.000 0.893 206 L HN 0.304 nan 8.230 nan 0.000 0.432 207 G N -0.502 107.780 108.800 -0.863 0.000 2.408 207 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 207 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 207 G C 1.633 176.440 174.900 -0.156 0.000 1.150 207 G CA 1.088 45.802 45.100 -0.643 0.000 0.776 207 G HN 0.478 nan 8.290 nan 0.000 0.542 208 I N 0.397 120.865 120.570 -0.170 0.000 2.202 208 I HA -0.089 4.081 4.170 -0.000 0.000 0.242 208 I C 2.635 178.718 176.117 -0.057 0.000 1.091 208 I CA 0.701 61.966 61.300 -0.058 0.000 1.368 208 I CB -0.155 37.817 38.000 -0.048 0.000 1.058 208 I HN 0.127 nan 8.210 nan 0.000 0.410 209 I N -0.216 120.281 120.570 -0.122 0.000 2.208 209 I HA -0.354 3.816 4.170 -0.000 0.000 0.245 209 I C 2.641 178.734 176.117 -0.041 0.000 1.097 209 I CA 1.592 62.829 61.300 -0.106 0.000 1.363 209 I CB -0.489 37.425 38.000 -0.143 0.000 1.051 209 I HN 0.242 nan 8.210 nan 0.000 0.413 210 Y N 1.766 121.995 120.300 -0.118 0.000 2.128 210 Y HA -0.364 4.186 4.550 -0.000 0.000 0.284 210 Y C 2.653 178.580 175.900 0.045 0.000 1.154 210 Y CA 2.223 60.314 58.100 -0.014 0.000 1.149 210 Y CB -0.539 37.940 38.460 0.032 0.000 0.976 210 Y HN 0.138 nan 8.280 nan 0.000 0.505 211 Q N 0.458 120.181 119.800 -0.128 0.000 2.079 211 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 211 Q C 2.138 178.098 176.000 -0.066 0.000 0.974 211 Q CA 2.255 57.960 55.803 -0.163 0.000 0.840 211 Q CB -0.511 28.252 28.738 0.041 0.000 0.898 211 Q HN 0.687 nan 8.270 nan 0.000 0.430 212 I N -0.187 120.360 120.570 -0.039 0.000 2.252 212 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 212 I C 2.579 178.647 176.117 -0.081 0.000 1.102 212 I CA 1.334 62.569 61.300 -0.108 0.000 1.385 212 I CB -0.350 37.426 38.000 -0.373 0.000 1.064 212 I HN 0.228 nan 8.210 nan 0.000 0.414 213 R N 0.967 121.408 120.500 -0.098 0.000 2.091 213 R HA -0.251 4.089 4.340 -0.000 0.000 0.238 213 R C 2.168 178.468 176.300 0.000 0.000 1.136 213 R CA 2.141 58.219 56.100 -0.036 0.000 0.959 213 R CB -0.335 29.938 30.300 -0.045 0.000 0.856 213 R HN 0.317 nan 8.270 nan 0.000 0.437 214 D N 0.446 120.763 120.400 -0.137 0.000 2.117 214 D HA -0.172 4.467 4.640 -0.000 0.000 0.197 214 D C 1.085 177.375 176.300 -0.017 0.000 0.987 214 D CA 1.502 55.419 54.000 -0.139 0.000 0.829 214 D CB -0.224 40.357 40.800 -0.365 0.000 0.961 214 D HN 0.210 nan 8.370 nan 0.000 0.460 215 D N -0.768 119.647 120.400 0.026 0.000 2.117 215 D HA -0.178 4.462 4.640 -0.000 0.000 0.197 215 D C 1.858 178.211 176.300 0.088 0.000 0.987 215 D CA 0.760 54.810 54.000 0.082 0.000 0.829 215 D CB -0.695 40.193 40.800 0.148 0.000 0.961 215 D HN 0.366 nan 8.370 nan 0.000 0.460 216 Y N 1.294 121.586 120.300 -0.012 0.000 2.114 216 Y HA -0.133 4.417 4.550 0.001 0.000 0.284 216 Y C 2.144 178.040 175.900 -0.007 0.000 1.143 216 Y CA 1.396 59.489 58.100 -0.011 0.000 1.135 216 Y CB -0.400 38.039 38.460 -0.036 0.000 0.980 216 Y HN -0.091 nan 8.280 nan 0.000 0.499 217 L N 0.533 121.765 121.223 0.014 0.000 2.191 217 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 217 L C 2.464 179.295 176.870 -0.066 0.000 1.103 217 L CA 1.419 56.224 54.840 -0.057 0.000 0.769 217 L CB -0.764 41.321 42.059 0.044 0.000 0.908 217 L HN 0.413 nan 8.230 nan 0.000 0.438 218 N N 0.801 119.483 118.700 -0.031 0.000 2.223 218 N HA -0.171 4.569 4.740 -0.000 0.000 0.185 218 N C 1.809 177.297 175.510 -0.037 0.000 1.016 218 N CA 1.285 54.328 53.050 -0.012 0.000 0.863 218 N CB 0.162 38.651 38.487 0.003 0.000 0.983 218 N HN 0.372 nan 8.380 nan 0.000 0.429 219 L N -0.003 121.162 121.223 -0.096 0.000 2.202 219 L HA 0.021 4.360 4.340 -0.000 0.000 0.205 219 L C 2.384 179.192 176.870 -0.104 0.000 1.083 219 L CA 0.449 55.231 54.840 -0.097 0.000 0.790 219 L CB -0.268 41.716 42.059 -0.125 0.000 0.942 219 L HN -0.035 nan 8.230 nan 0.000 0.452 220 K N 0.647 120.885 120.400 -0.271 0.000 2.097 220 K HA -0.144 4.176 4.320 -0.000 0.000 0.205 220 K C 1.592 178.124 176.600 -0.114 0.000 1.050 220 K CA 1.358 57.471 56.287 -0.290 0.000 0.938 220 K CB -0.223 31.935 32.500 -0.570 0.000 0.718 220 K HN 0.154 nan 8.250 nan 0.000 0.442 221 D N -0.839 119.525 120.400 -0.060 0.000 2.219 221 D HA -0.131 4.509 4.640 -0.000 0.000 0.205 221 D C 1.562 177.875 176.300 0.022 0.000 0.970 221 D CA 0.684 54.672 54.000 -0.020 0.000 0.851 221 D CB -0.141 40.653 40.800 -0.009 0.000 0.943 221 D HN 0.161 nan 8.370 nan 0.000 0.488 222 F N 1.248 121.142 119.950 -0.092 0.000 2.234 222 F HA -0.042 4.484 4.527 -0.001 0.000 0.296 222 F C 2.397 178.158 175.800 -0.065 0.000 1.089 222 F CA 1.023 58.983 58.000 -0.065 0.000 1.343 222 F CB 0.023 39.003 39.000 -0.032 0.000 1.040 222 F HN -0.151 nan 8.300 nan 0.000 0.498 223 Q N -0.264 119.563 119.800 0.045 0.000 2.079 223 Q HA -0.111 4.229 4.340 -0.000 0.000 0.200 223 Q C 0.894 176.833 176.000 -0.100 0.000 0.974 223 Q CA 0.780 56.553 55.803 -0.049 0.000 0.840 223 Q CB 0.102 28.809 28.738 -0.051 0.000 0.898 223 Q HN 0.172 nan 8.270 nan 0.000 0.430 231 A N 1.674 124.439 122.820 -0.091 0.000 2.640 231 A HA -0.259 4.061 4.320 -0.000 0.000 0.300 231 A C 1.129 178.590 177.584 -0.205 0.000 1.499 231 A CA 1.078 52.933 52.037 -0.304 0.000 0.759 231 A CB -1.560 16.956 19.000 -0.808 0.000 1.048 231 A HN 0.455 nan 8.150 nan 0.000 0.450 232 E N 0.047 120.221 120.200 -0.043 0.000 2.209 232 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 232 E C 1.261 177.836 176.600 -0.042 0.000 0.993 232 E CA 1.317 57.693 56.400 -0.039 0.000 0.819 232 E CB -0.134 29.574 29.700 0.014 0.000 0.745 232 E HN 0.809 nan 8.360 nan 0.000 0.477 233 D N 0.310 120.691 120.400 -0.032 0.000 2.182 233 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 233 D C 1.961 178.239 176.300 -0.036 0.000 0.986 233 D CA 0.651 54.642 54.000 -0.014 0.000 0.847 233 D CB -0.166 40.634 40.800 0.001 0.000 0.942 233 D HN 0.276 nan 8.370 nan 0.000 0.467 234 I N 0.370 120.890 120.570 -0.083 0.000 2.286 234 I HA -0.193 3.976 4.170 -0.000 0.000 0.245 234 I C 2.173 178.248 176.117 -0.071 0.000 1.104 234 I CA 0.938 62.187 61.300 -0.086 0.000 1.397 234 I CB -0.292 37.628 38.000 -0.133 0.000 1.072 234 I HN -0.064 nan 8.210 nan 0.000 0.417 235 T N 0.274 114.779 114.554 -0.082 0.000 2.833 235 T HA -0.184 4.166 4.350 -0.000 0.000 0.269 235 T C 1.615 176.290 174.700 -0.041 0.000 1.054 235 T CA 1.351 63.413 62.100 -0.064 0.000 1.135 235 T CB -0.257 68.566 68.868 -0.075 0.000 0.869 235 T HN 0.417 nan 8.240 nan 0.000 0.466 236 E N 0.088 120.271 120.200 -0.028 0.000 2.435 236 E HA 0.226 4.576 4.350 -0.000 0.000 0.195 236 E C 1.509 178.107 176.600 -0.003 0.000 1.029 236 E CA 0.242 56.636 56.400 -0.010 0.000 0.865 236 E CB -0.008 29.696 29.700 0.006 0.000 0.833 236 E HN 0.495 nan 8.360 nan 0.000 0.510 237 G N 2.596 111.391 108.800 -0.008 0.000 2.147 237 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.244 237 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.244 237 G C 0.159 175.078 174.900 0.032 0.000 1.005 237 G CA 0.474 45.574 45.100 0.000 0.000 0.713 237 G HN 0.242 nan 8.290 nan 0.000 0.515 238 K N 0.155 120.581 120.400 0.043 0.000 2.448 238 K HA 0.286 4.606 4.320 -0.000 0.000 0.278 238 K C 0.814 177.478 176.600 0.106 0.000 1.009 238 K CA -0.634 55.707 56.287 0.090 0.000 0.995 238 K CB 0.065 32.618 32.500 0.088 0.000 0.917 238 K HN -0.000 nan 8.250 nan 0.000 0.481 239 L N 5.250 126.581 121.223 0.180 0.000 2.437 239 L HA 0.048 4.388 4.340 -0.000 0.000 0.243 239 L C 0.443 177.442 176.870 0.215 0.000 1.346 239 L CA 0.459 55.397 54.840 0.164 0.000 1.233 239 L CB -1.359 40.835 42.059 0.225 0.000 1.436 239 L HN 0.710 nan 8.230 nan 0.000 0.416 240 S N -0.654 115.126 115.700 0.134 0.000 2.589 240 S HA 0.064 4.534 4.470 -0.000 0.000 0.265 240 S C 1.284 175.850 174.600 -0.056 0.000 1.342 240 S CA -0.344 57.945 58.200 0.150 0.000 1.005 240 S CB 0.664 63.922 63.200 0.095 0.000 0.909 240 S HN 0.382 nan 8.310 nan 0.000 0.555 241 F N 2.523 122.252 119.950 -0.368 0.000 2.120 241 F HA 0.064 4.591 4.527 -0.000 0.000 0.300 241 F C -1.129 174.475 175.800 -0.327 0.000 1.095 241 F CA 1.452 59.015 58.000 -0.728 0.000 1.249 241 F CB -1.300 37.304 39.000 -0.661 0.000 0.995 241 F HN 0.482 nan 8.300 nan 0.000 0.480 242 P HA -0.142 nan 4.420 nan 0.000 0.219 242 P C 1.990 179.239 177.300 -0.086 0.000 1.150 242 P CA 1.207 64.310 63.100 0.005 0.000 0.814 242 P CB -0.016 31.738 31.700 0.091 0.000 0.787 243 I N -1.026 119.484 120.570 -0.099 0.000 2.353 243 I HA -0.131 4.039 4.170 -0.000 0.000 0.248 243 I C 2.183 178.197 176.117 -0.172 0.000 1.119 243 I CA 1.315 62.552 61.300 -0.105 0.000 1.417 243 I CB -1.136 36.824 38.000 -0.067 0.000 1.078 243 I HN -0.138 nan 8.210 nan 0.000 0.421 244 V N 0.784 120.544 119.914 -0.257 0.000 2.295 244 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 244 V C 2.633 178.507 176.094 -0.366 0.000 1.049 244 V CA 2.020 64.126 62.300 -0.324 0.000 1.024 244 V CB -0.971 30.591 31.823 -0.435 0.000 0.648 244 V HN 0.495 nan 8.190 nan 0.000 0.447 245 H N 0.773 119.515 119.070 -0.547 0.000 2.319 245 H HA -0.172 4.384 4.556 -0.000 0.000 0.299 245 H C 2.224 177.367 175.328 -0.309 0.000 1.092 245 H CA 2.124 57.844 56.048 -0.547 0.000 1.302 245 H CB -0.016 29.308 29.762 -0.730 0.000 1.373 245 H HN 0.379 nan 8.280 nan 0.000 0.497 246 A N 1.331 124.014 122.820 -0.229 0.000 1.902 246 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 246 A C 2.918 180.440 177.584 -0.103 0.000 1.181 246 A CA 1.308 53.253 52.037 -0.153 0.000 0.623 246 A CB -0.851 18.107 19.000 -0.071 0.000 0.818 246 A HN 0.440 nan 8.150 nan 0.000 0.443 247 L N -0.311 120.835 121.223 -0.127 0.000 2.093 247 L HA -0.166 4.174 4.340 -0.000 0.000 0.208 247 L C 2.203 179.086 176.870 0.021 0.000 1.085 247 L CA 1.147 55.955 54.840 -0.053 0.000 0.755 247 L CB -0.498 41.489 42.059 -0.120 0.000 0.904 247 L HN 0.418 nan 8.230 nan 0.000 0.435 248 N N -0.542 118.081 118.700 -0.128 0.000 2.354 248 N HA -0.143 4.597 4.740 -0.000 0.000 0.179 248 N C 1.763 177.180 175.510 -0.156 0.000 1.021 248 N CA 0.957 53.918 53.050 -0.148 0.000 0.887 248 N CB -0.063 38.297 38.487 -0.211 0.000 0.974 248 N HN 0.219 nan 8.380 nan 0.000 0.437 249 F N 2.532 122.244 119.950 -0.398 0.000 2.113 249 F HA -0.179 4.348 4.527 -0.000 0.000 0.297 249 F C 2.602 178.295 175.800 -0.179 0.000 1.103 249 F CA 1.722 59.505 58.000 -0.362 0.000 1.248 249 F CB -0.583 38.122 39.000 -0.492 0.000 0.999 249 F HN 0.020 nan 8.300 nan 0.000 0.475 250 T N -1.741 112.887 114.554 0.122 0.000 2.867 250 T HA -0.206 4.144 4.350 -0.000 0.000 0.268 250 T C 2.006 176.655 174.700 -0.085 0.000 1.057 250 T CA 1.453 63.596 62.100 0.072 0.000 1.136 250 T CB -0.546 68.442 68.868 0.200 0.000 0.874 250 T HN 0.352 nan 8.240 nan 0.000 0.466 251 K N 1.108 121.441 120.400 -0.113 0.000 2.002 251 K HA -0.115 4.205 4.320 -0.000 0.000 0.209 251 K C 2.391 178.855 176.600 -0.227 0.000 1.048 251 K CA 1.776 57.909 56.287 -0.257 0.000 0.930 251 K CB -0.634 31.720 32.500 -0.243 0.000 0.714 251 K HN 0.306 nan 8.250 nan 0.000 0.438 252 T N 1.279 115.689 114.554 -0.240 0.000 2.759 252 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 252 T C 1.263 175.794 174.700 -0.283 0.000 1.042 252 T CA 1.247 63.197 62.100 -0.251 0.000 1.140 252 T CB -0.018 68.686 68.868 -0.273 0.000 0.864 252 T HN 0.148 nan 8.240 nan 0.000 0.455 253 K N 0.586 120.759 120.400 -0.379 0.000 2.458 253 K HA 0.286 4.606 4.320 -0.000 0.000 0.194 253 K C 1.467 177.948 176.600 -0.199 0.000 1.024 253 K CA 0.249 56.337 56.287 -0.332 0.000 1.108 253 K CB -0.419 31.794 32.500 -0.477 0.000 0.846 253 K HN 0.441 nan 8.250 nan 0.000 0.518 254 G N 1.942 110.636 108.800 -0.176 0.000 2.203 254 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.263 254 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.263 254 G C -0.174 174.672 174.900 -0.090 0.000 1.012 254 G CA 0.147 45.171 45.100 -0.127 0.000 0.749 254 G HN 0.472 nan 8.290 nan 0.000 0.512 255 Q N 0.393 120.147 119.800 -0.078 0.000 2.844 255 Q HA 0.333 4.673 4.340 -0.000 0.000 0.235 255 Q C 1.658 177.669 176.000 0.019 0.000 1.336 255 Q CA 0.242 56.038 55.803 -0.013 0.000 1.026 255 Q CB 0.238 28.994 28.738 0.029 0.000 1.513 255 Q HN 0.367 nan 8.270 nan 0.000 0.577 256 T N 1.013 115.565 114.554 -0.003 0.000 2.635 256 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 256 T C 1.609 176.347 174.700 0.063 0.000 1.040 256 T CA 1.771 63.880 62.100 0.015 0.000 1.156 256 T CB 0.064 68.926 68.868 -0.010 0.000 0.863 256 T HN 0.475 nan 8.240 nan 0.000 0.430 257 E N 0.840 121.067 120.200 0.045 0.000 2.106 257 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 257 E C 2.234 178.869 176.600 0.058 0.000 0.984 257 E CA 1.288 57.715 56.400 0.046 0.000 0.806 257 E CB -0.222 29.497 29.700 0.032 0.000 0.750 257 E HN 0.401 nan 8.360 nan 0.000 0.458 258 Q N -1.157 118.686 119.800 0.072 0.000 2.079 258 Q HA -0.088 4.252 4.340 -0.000 0.000 0.200 258 Q C 1.982 178.029 176.000 0.079 0.000 0.974 258 Q CA 1.739 57.587 55.803 0.075 0.000 0.840 258 Q CB -0.548 28.247 28.738 0.094 0.000 0.898 258 Q HN 0.523 nan 8.270 nan 0.000 0.430 259 H N 0.638 119.711 119.070 0.004 0.000 2.290 259 H HA -0.114 4.443 4.556 0.000 0.000 0.298 259 H C 1.425 176.746 175.328 -0.012 0.000 1.087 259 H CA 2.004 58.045 56.048 -0.011 0.000 1.291 259 H CB 0.010 29.757 29.762 -0.025 0.000 1.369 259 H HN 0.192 nan 8.280 nan 0.000 0.492 260 N N 0.178 118.928 118.700 0.084 0.000 2.166 260 N HA -0.145 4.595 4.740 -0.000 0.000 0.186 260 N C 1.923 177.417 175.510 -0.027 0.000 1.019 260 N CA 1.356 54.417 53.050 0.020 0.000 0.856 260 N CB -0.364 38.157 38.487 0.056 0.000 0.993 260 N HN 0.488 nan 8.380 nan 0.000 0.426 261 E N 0.876 121.070 120.200 -0.010 0.000 2.106 261 E HA 0.015 4.365 4.350 -0.000 0.000 0.192 261 E C 1.889 178.465 176.600 -0.040 0.000 0.984 261 E CA 0.676 57.068 56.400 -0.013 0.000 0.806 261 E CB -0.263 29.441 29.700 0.008 0.000 0.750 261 E HN 0.360 nan 8.360 nan 0.000 0.458 262 I N 0.075 120.603 120.570 -0.070 0.000 2.179 262 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 262 I C 2.239 178.289 176.117 -0.112 0.000 1.088 262 I CA 0.888 62.132 61.300 -0.094 0.000 1.357 262 I CB -0.245 37.678 38.000 -0.130 0.000 1.051 262 I HN 0.151 nan 8.210 nan 0.000 0.409 263 L N 0.060 121.189 121.223 -0.155 0.000 2.046 263 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 263 L C 2.776 179.604 176.870 -0.070 0.000 1.077 263 L CA 1.437 56.202 54.840 -0.125 0.000 0.747 263 L CB -0.661 41.315 42.059 -0.138 0.000 0.896 263 L HN 0.190 nan 8.230 nan 0.000 0.432 264 R N 0.082 120.550 120.500 -0.054 0.000 2.081 264 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 264 R C 2.277 178.558 176.300 -0.032 0.000 1.131 264 R CA 1.399 57.479 56.100 -0.034 0.000 0.960 264 R CB -0.357 29.930 30.300 -0.021 0.000 0.856 264 R HN 0.359 nan 8.270 nan 0.000 0.436 265 I N 0.772 121.322 120.570 -0.034 0.000 2.252 265 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 265 I C 2.229 178.324 176.117 -0.037 0.000 1.102 265 I CA 1.169 62.451 61.300 -0.031 0.000 1.385 265 I CB -0.249 37.735 38.000 -0.028 0.000 1.064 265 I HN 0.141 nan 8.210 nan 0.000 0.414 266 L N 0.290 121.486 121.223 -0.045 0.000 2.042 266 L HA -0.234 4.106 4.340 -0.000 0.000 0.210 266 L C 2.493 179.341 176.870 -0.035 0.000 1.076 266 L CA 1.405 56.221 54.840 -0.041 0.000 0.749 266 L CB -0.534 41.499 42.059 -0.044 0.000 0.893 266 L HN 0.271 nan 8.230 nan 0.000 0.432 267 L N -0.709 120.492 121.223 -0.036 0.000 2.275 267 L HA -0.195 4.145 4.340 -0.000 0.000 0.215 267 L C 2.432 179.282 176.870 -0.033 0.000 1.119 267 L CA 0.707 55.527 54.840 -0.035 0.000 0.790 267 L CB -0.330 41.709 42.059 -0.033 0.000 0.919 267 L HN 0.300 nan 8.230 nan 0.000 0.443 268 L N -0.463 120.741 121.223 -0.030 0.000 2.131 268 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 268 L C 0.736 177.588 176.870 -0.030 0.000 1.092 268 L CA 0.320 55.144 54.840 -0.027 0.000 0.759 268 L CB -0.177 41.868 42.059 -0.024 0.000 0.903 268 L HN 0.326 nan 8.230 nan 0.000 0.435 269 R N 0.342 120.822 120.500 -0.033 0.000 3.336 269 R HA -0.149 4.191 4.340 -0.000 0.000 0.260 269 R C 0.220 176.498 176.300 -0.036 0.000 1.032 269 R CA 0.735 56.813 56.100 -0.035 0.000 0.693 269 R CB -2.984 27.296 30.300 -0.033 0.000 1.134 269 R HN 0.242 nan 8.270 nan 0.000 0.433 270 T N -0.545 113.986 114.554 -0.038 0.000 2.909 270 T HA 0.354 4.704 4.350 -0.000 0.000 0.289 270 T C 1.184 175.858 174.700 -0.043 0.000 1.005 270 T CA 0.293 62.373 62.100 -0.034 0.000 1.084 270 T CB 0.890 69.743 68.868 -0.024 0.000 0.975 270 T HN 0.367 nan 8.240 nan 0.000 0.509 271 S N 2.293 117.972 115.700 -0.035 0.000 2.593 271 S HA 0.176 4.646 4.470 -0.000 0.000 0.236 271 S C 0.138 174.737 174.600 -0.002 0.000 0.991 271 S CA -0.598 57.578 58.200 -0.040 0.000 0.963 271 S CB 0.094 63.261 63.200 -0.055 0.000 0.865 271 S HN 0.722 nan 8.310 nan 0.000 0.488 272 D N 3.373 123.777 120.400 0.008 0.000 2.338 272 D HA 0.110 4.750 4.640 -0.000 0.000 0.255 272 D C 1.269 177.616 176.300 0.078 0.000 1.237 272 D CA -0.148 53.874 54.000 0.037 0.000 0.883 272 D CB 1.215 42.030 40.800 0.025 0.000 1.087 272 D HN 0.529 nan 8.370 nan 0.000 0.485 273 K N 3.014 123.499 120.400 0.141 0.000 2.152 273 K HA -0.197 4.123 4.320 -0.000 0.000 0.206 273 K C 0.667 177.397 176.600 0.216 0.000 1.048 273 K CA 1.133 57.582 56.287 0.270 0.000 0.933 273 K CB 0.117 32.810 32.500 0.321 0.000 0.721 273 K HN 0.190 nan 8.250 nan 0.000 0.447 274 D N 1.032 121.508 120.400 0.125 0.000 2.219 274 D HA -0.043 4.597 4.640 -0.000 0.000 0.205 274 D C 1.931 178.284 176.300 0.087 0.000 0.970 274 D CA 0.935 54.993 54.000 0.097 0.000 0.851 274 D CB -0.027 40.810 40.800 0.063 0.000 0.943 274 D HN 0.354 nan 8.370 nan 0.000 0.488 275 I N 0.519 121.131 120.570 0.069 0.000 2.406 275 I HA -0.144 4.026 4.170 -0.000 0.000 0.249 275 I C 2.172 178.315 176.117 0.043 0.000 1.122 275 I CA 0.693 62.020 61.300 0.044 0.000 1.431 275 I CB 0.028 38.041 38.000 0.022 0.000 1.087 275 I HN -0.126 nan 8.210 nan 0.000 0.424 276 K N 0.929 121.360 120.400 0.051 0.000 2.057 276 K HA -0.110 4.210 4.320 -0.000 0.000 0.207 276 K C 2.102 178.759 176.600 0.095 0.000 1.049 276 K CA 1.260 57.549 56.287 0.004 0.000 0.931 276 K CB -0.177 32.236 32.500 -0.145 0.000 0.714 276 K HN 0.269 nan 8.250 nan 0.000 0.440 277 L N 1.201 122.553 121.223 0.215 0.000 2.083 277 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 277 L C 2.595 179.531 176.870 0.109 0.000 1.083 277 L CA 1.187 56.148 54.840 0.201 0.000 0.752 277 L CB -0.367 41.797 42.059 0.175 0.000 0.899 277 L HN 0.181 nan 8.230 nan 0.000 0.433 278 K N 0.433 120.885 120.400 0.087 0.000 2.097 278 K HA -0.239 4.081 4.320 -0.000 0.000 0.206 278 K C 2.158 178.788 176.600 0.050 0.000 1.049 278 K CA 1.403 57.731 56.287 0.069 0.000 0.933 278 K CB -0.083 32.449 32.500 0.054 0.000 0.717 278 K HN 0.104 nan 8.250 nan 0.000 0.442 279 L N 1.475 122.714 121.223 0.028 0.000 2.056 279 L HA -0.059 4.281 4.340 -0.000 0.000 0.207 279 L C 1.886 178.753 176.870 -0.004 0.000 1.078 279 L CA 1.491 56.332 54.840 0.002 0.000 0.749 279 L CB -0.322 41.724 42.059 -0.022 0.000 0.901 279 L HN 0.227 nan 8.230 nan 0.000 0.433 280 I N -0.694 119.879 120.570 0.005 0.000 2.361 280 I HA -0.318 3.852 4.170 -0.000 0.000 0.251 280 I C 2.518 178.598 176.117 -0.062 0.000 1.133 280 I CA 1.187 62.474 61.300 -0.021 0.000 1.413 280 I CB -0.279 37.735 38.000 0.023 0.000 1.073 280 I HN 0.436 nan 8.210 nan 0.000 0.424 281 Q N 0.408 120.203 119.800 -0.008 0.000 2.124 281 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 281 Q C 2.391 178.414 176.000 0.038 0.000 0.977 281 Q CA 1.440 57.253 55.803 0.016 0.000 0.850 281 Q CB -0.035 28.821 28.738 0.197 0.000 0.901 281 Q HN 0.556 nan 8.270 nan 0.000 0.429 282 I N 0.178 120.775 120.570 0.046 0.000 2.226 282 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 282 I C 1.848 177.960 176.117 -0.007 0.000 1.100 282 I CA 0.765 62.094 61.300 0.049 0.000 1.374 282 I CB -0.107 37.913 38.000 0.033 0.000 1.057 282 I HN 0.193 nan 8.210 nan 0.000 0.413 283 L N 0.323 121.515 121.223 -0.052 0.000 2.141 283 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 283 L C 2.393 179.182 176.870 -0.135 0.000 1.094 283 L CA 1.653 56.444 54.840 -0.081 0.000 0.763 283 L CB -0.637 41.380 42.059 -0.069 0.000 0.908 283 L HN 0.161 nan 8.230 nan 0.000 0.437 284 E N -0.855 119.209 120.200 -0.225 0.000 2.042 284 E HA -0.075 4.275 4.350 -0.000 0.000 0.189 284 E C 2.033 178.422 176.600 -0.352 0.000 0.974 284 E CA 1.428 57.593 56.400 -0.391 0.000 0.806 284 E CB -0.188 29.112 29.700 -0.667 0.000 0.769 284 E HN 0.427 nan 8.360 nan 0.000 0.451 285 F N -0.233 119.712 119.950 -0.008 0.000 2.530 285 F HA 0.113 4.640 4.527 -0.001 0.000 0.292 285 F C 2.095 177.895 175.800 -0.000 0.000 1.109 285 F CA 0.576 58.575 58.000 -0.001 0.000 1.450 285 F CB 0.222 39.227 39.000 0.009 0.000 1.114 285 F HN 0.086 nan 8.300 nan 0.000 0.560 286 D N 0.053 120.551 120.400 0.163 0.000 2.269 286 D HA -0.096 4.544 4.640 -0.000 0.000 0.220 286 D C 2.085 178.392 176.300 0.011 0.000 0.962 286 D CA 1.951 56.025 54.000 0.123 0.000 0.884 286 D CB -0.039 40.837 40.800 0.127 0.000 1.023 286 D HN 0.247 nan 8.370 nan 0.000 0.484 287 T N -2.620 111.840 114.554 -0.158 0.000 3.022 287 T HA 0.091 4.441 4.350 -0.000 0.000 0.250 287 T C 0.900 175.266 174.700 -0.557 0.000 1.060 287 T CA 0.451 62.169 62.100 -0.636 0.000 1.013 287 T CB -0.382 68.234 68.868 -0.421 0.000 0.982 287 T HN 0.288 nan 8.240 nan 0.000 0.508 288 N N 0.406 118.959 118.700 -0.246 0.000 2.721 288 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 288 N C 0.482 175.898 175.510 -0.158 0.000 1.072 288 N CA 0.362 53.318 53.050 -0.157 0.000 0.710 288 N CB -0.955 37.465 38.487 -0.112 0.000 0.993 288 N HN 0.437 nan 8.380 nan 0.000 0.547 289 S N -0.271 115.341 115.700 -0.146 0.000 2.423 289 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 289 S C 1.851 176.435 174.600 -0.026 0.000 1.014 289 S CA 0.574 58.684 58.200 -0.151 0.000 0.965 289 S CB 0.171 63.383 63.200 0.019 0.000 0.785 289 S HN 0.354 nan 8.310 nan 0.000 0.495 290 L N 0.956 122.191 121.223 0.020 0.000 2.072 290 L HA -0.006 4.334 4.340 -0.000 0.000 0.205 290 L C 2.823 179.818 176.870 0.209 0.000 1.079 290 L CA 1.111 56.051 54.840 0.166 0.000 0.752 290 L CB -0.756 41.342 42.059 0.064 0.000 0.906 290 L HN 0.300 nan 8.230 nan 0.000 0.436 291 A N -0.505 122.364 122.820 0.081 0.000 1.933 291 A HA -0.286 4.034 4.320 -0.000 0.000 0.218 291 A C 2.217 179.809 177.584 0.015 0.000 1.175 291 A CA 1.524 53.586 52.037 0.041 0.000 0.628 291 A CB -0.885 18.125 19.000 0.016 0.000 0.814 291 A HN 0.480 nan 8.150 nan 0.000 0.444 292 Y N 1.234 121.452 120.300 -0.136 0.000 2.181 292 Y HA -0.199 4.350 4.550 -0.000 0.000 0.288 292 Y C 2.630 178.503 175.900 -0.044 0.000 1.146 292 Y CA 2.403 60.399 58.100 -0.173 0.000 1.164 292 Y CB -0.571 37.553 38.460 -0.561 0.000 0.982 292 Y HN 0.312 nan 8.280 nan 0.000 0.515 293 T N 0.587 115.235 114.554 0.157 0.000 2.777 293 T HA -0.198 4.152 4.350 -0.000 0.000 0.266 293 T C 1.855 176.430 174.700 -0.207 0.000 1.040 293 T CA 1.664 63.835 62.100 0.119 0.000 1.141 293 T CB -0.292 68.743 68.868 0.278 0.000 0.868 293 T HN 0.288 nan 8.240 nan 0.000 0.444 294 K N 1.372 121.568 120.400 -0.341 0.000 2.044 294 K HA -0.191 4.129 4.320 -0.000 0.000 0.210 294 K C 2.360 178.788 176.600 -0.287 0.000 1.049 294 K CA 1.566 57.554 56.287 -0.499 0.000 0.927 294 K CB -0.259 32.031 32.500 -0.350 0.000 0.713 294 K HN 0.278 nan 8.250 nan 0.000 0.443 295 N N -0.197 118.377 118.700 -0.210 0.000 2.166 295 N HA -0.192 4.548 4.740 -0.000 0.000 0.186 295 N C 1.904 177.291 175.510 -0.205 0.000 1.019 295 N CA 1.157 54.092 53.050 -0.191 0.000 0.856 295 N CB -0.137 38.242 38.487 -0.180 0.000 0.993 295 N HN 0.208 nan 8.380 nan 0.000 0.426 296 F N 1.679 121.390 119.950 -0.398 0.000 2.134 296 F HA -0.019 4.508 4.527 0.000 0.000 0.299 296 F C 2.229 177.844 175.800 -0.308 0.000 1.097 296 F CA 0.991 58.776 58.000 -0.358 0.000 1.264 296 F CB -0.123 38.666 39.000 -0.352 0.000 1.001 296 F HN -0.002 nan 8.300 nan 0.000 0.479 297 I N 0.158 120.642 120.570 -0.143 0.000 2.226 297 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 297 I C 1.989 177.976 176.117 -0.217 0.000 1.100 297 I CA 1.740 62.919 61.300 -0.202 0.000 1.374 297 I CB -0.678 37.167 38.000 -0.258 0.000 1.057 297 I HN 0.205 nan 8.210 nan 0.000 0.413 298 N N 0.234 118.807 118.700 -0.210 0.000 2.120 298 N HA -0.231 4.509 4.740 -0.000 0.000 0.188 298 N C 1.839 177.240 175.510 -0.182 0.000 1.024 298 N CA 1.058 54.004 53.050 -0.173 0.000 0.852 298 N CB -0.068 38.329 38.487 -0.151 0.000 1.003 298 N HN 0.430 nan 8.380 nan 0.000 0.424 299 Q N 0.566 120.220 119.800 -0.242 0.000 2.124 299 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 299 Q C 2.123 177.965 176.000 -0.265 0.000 0.977 299 Q CA 0.906 56.554 55.803 -0.258 0.000 0.850 299 Q CB -0.066 28.462 28.738 -0.350 0.000 0.901 299 Q HN 0.451 nan 8.270 nan 0.000 0.429 300 L N -0.322 120.708 121.223 -0.321 0.000 2.027 300 L HA -0.162 4.178 4.340 -0.000 0.000 0.206 300 L C 2.373 179.136 176.870 -0.179 0.000 1.074 300 L CA 0.747 55.426 54.840 -0.269 0.000 0.745 300 L CB -0.525 41.373 42.059 -0.268 0.000 0.898 300 L HN 0.064 nan 8.230 nan 0.000 0.433 301 V N 0.318 120.141 119.914 -0.151 0.000 2.343 301 V HA -0.266 3.854 4.120 -0.000 0.000 0.247 301 V C 2.192 178.254 176.094 -0.053 0.000 1.051 301 V CA 1.762 64.006 62.300 -0.092 0.000 1.036 301 V CB -0.718 31.056 31.823 -0.082 0.000 0.654 301 V HN 0.491 nan 8.190 nan 0.000 0.451 302 N N -0.177 118.481 118.700 -0.069 0.000 2.289 302 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 302 N C 1.713 177.219 175.510 -0.007 0.000 1.016 302 N CA 1.333 54.360 53.050 -0.038 0.000 0.872 302 N CB -0.381 38.072 38.487 -0.056 0.000 0.973 302 N HN 0.452 nan 8.380 nan 0.000 0.433 303 M N -0.208 119.380 119.600 -0.020 0.000 2.279 303 M HA -0.070 4.410 4.480 -0.000 0.000 0.264 303 M C 1.541 177.928 176.300 0.145 0.000 1.062 303 M CA 1.166 56.497 55.300 0.052 0.000 1.099 303 M CB -0.099 32.498 32.600 -0.005 0.000 1.394 303 M HN 0.096 nan 8.290 nan 0.000 0.426 304 I N -0.754 119.875 120.570 0.099 0.000 2.628 304 I HA -0.169 4.001 4.170 -0.000 0.000 0.255 304 I C 2.224 178.414 176.117 0.122 0.000 1.119 304 I CA 0.746 62.150 61.300 0.173 0.000 1.448 304 I CB -0.231 37.872 38.000 0.172 0.000 1.133 304 I HN 0.121 nan 8.210 nan 0.000 0.438 305 K N 0.979 121.422 120.400 0.072 0.000 2.103 305 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 305 K C 0.751 177.376 176.600 0.042 0.000 1.048 305 K CA 1.260 57.577 56.287 0.050 0.000 0.930 305 K CB -0.155 32.360 32.500 0.026 0.000 0.716 305 K HN 0.282 nan 8.250 nan 0.000 0.444 306 N N 1.388 120.113 118.700 0.042 0.000 2.279 306 N HA -0.036 4.704 4.740 -0.000 0.000 0.226 306 N C -0.616 174.913 175.510 0.032 0.000 1.126 306 N CA 0.251 53.318 53.050 0.029 0.000 0.846 306 N CB 0.430 38.928 38.487 0.017 0.000 1.050 306 N HN 0.096 nan 8.380 nan 0.000 0.502 307 D N 0.662 121.094 120.400 0.053 0.000 2.619 307 D HA 0.145 4.785 4.640 -0.000 0.000 0.224 307 D C 0.839 177.135 176.300 -0.006 0.000 1.133 307 D CA -0.196 53.820 54.000 0.028 0.000 1.017 307 D CB -0.122 40.731 40.800 0.090 0.000 1.077 307 D HN -0.042 nan 8.370 nan 0.000 0.503 308 N N 1.727 120.418 118.700 -0.016 0.000 2.069 308 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 308 N C 1.182 176.669 175.510 -0.039 0.000 1.031 308 N CA 1.023 54.060 53.050 -0.022 0.000 0.852 308 N CB 0.044 38.520 38.487 -0.019 0.000 1.018 308 N HN 0.601 nan 8.380 nan 0.000 0.423 309 E N 0.758 120.926 120.200 -0.054 0.000 2.153 309 E HA -0.046 4.304 4.350 -0.000 0.000 0.194 309 E C -0.217 176.333 176.600 -0.083 0.000 0.988 309 E CA 0.386 56.746 56.400 -0.068 0.000 0.811 309 E CB -0.125 29.527 29.700 -0.081 0.000 0.746 309 E HN 0.318 nan 8.360 nan 0.000 0.466 310 N N 0.296 118.943 118.700 -0.089 0.000 2.862 310 N HA -0.178 4.562 4.740 -0.000 0.000 0.246 310 N C 0.450 175.887 175.510 -0.121 0.000 1.101 310 N CA 0.765 53.763 53.050 -0.088 0.000 0.679 310 N CB -1.034 37.399 38.487 -0.090 0.000 0.986 310 N HN 0.268 nan 8.380 nan 0.000 0.557 311 K N -0.287 119.982 120.400 -0.217 0.000 2.217 311 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 311 K C 1.062 177.510 176.600 -0.254 0.000 1.051 311 K CA 1.154 57.254 56.287 -0.312 0.000 0.952 311 K CB 0.105 32.262 32.500 -0.572 0.000 0.736 311 K HN 0.455 nan 8.250 nan 0.000 0.453 312 Y N -0.733 119.610 120.300 0.071 0.000 2.607 312 Y HA 0.172 4.722 4.550 0.000 0.000 0.276 312 Y C 0.344 176.272 175.900 0.046 0.000 1.117 312 Y CA -1.161 57.013 58.100 0.123 0.000 1.273 312 Y CB 0.595 39.178 38.460 0.205 0.000 1.282 312 Y HN -0.080 nan 8.280 nan 0.000 0.514 313 L N 2.763 124.045 121.223 0.099 0.000 2.343 313 L HA 0.388 4.728 4.340 -0.000 0.000 0.275 313 L C -1.939 174.862 176.870 -0.115 0.000 1.056 313 L CA -2.905 51.863 54.840 -0.121 0.000 0.804 313 L CB 0.426 42.413 42.059 -0.120 0.000 1.203 313 L HN -0.104 nan 8.230 nan 0.000 0.440 329 E N 0.668 120.903 120.200 0.059 0.000 2.152 329 E HA 0.014 4.364 4.350 -0.000 0.000 0.192 329 E C 1.698 178.391 176.600 0.155 0.000 0.983 329 E CA 0.828 57.301 56.400 0.120 0.000 0.818 329 E CB 0.008 29.749 29.700 0.068 0.000 0.758 329 E HN 0.172 nan 8.360 nan 0.000 0.467 330 L N -0.031 121.236 121.223 0.074 0.000 2.044 330 L HA 0.000 4.340 4.340 -0.000 0.000 0.205 330 L C 2.152 179.105 176.870 0.138 0.000 1.075 330 L CA 1.143 56.028 54.840 0.075 0.000 0.747 330 L CB -0.886 41.111 42.059 -0.102 0.000 0.903 330 L HN 0.295 nan 8.230 nan 0.000 0.435 331 L N -1.370 119.922 121.223 0.114 0.000 2.083 331 L HA -0.259 4.081 4.340 -0.000 0.000 0.209 331 L C 2.403 179.371 176.870 0.164 0.000 1.083 331 L CA 1.788 56.711 54.840 0.138 0.000 0.752 331 L CB -1.191 40.928 42.059 0.101 0.000 0.899 331 L HN 0.466 nan 8.230 nan 0.000 0.433 332 Y N 0.235 120.566 120.300 0.053 0.000 2.114 332 Y HA -0.271 4.279 4.550 -0.000 0.000 0.282 332 Y C 2.307 178.259 175.900 0.086 0.000 1.165 332 Y CA 2.043 60.174 58.100 0.053 0.000 1.148 332 Y CB -0.672 37.802 38.460 0.024 0.000 0.972 332 Y HN 0.272 nan 8.280 nan 0.000 0.504 333 I N -0.221 120.212 120.570 -0.229 0.000 2.163 333 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 333 I C 2.410 178.495 176.117 -0.053 0.000 1.085 333 I CA 1.826 62.953 61.300 -0.289 0.000 1.347 333 I CB -0.556 37.390 38.000 -0.090 0.000 1.044 333 I HN 0.199 nan 8.210 nan 0.000 0.408 334 I N 0.869 121.462 120.570 0.038 0.000 2.099 334 I HA -0.342 3.828 4.170 -0.000 0.000 0.239 334 I C 2.182 178.317 176.117 0.031 0.000 1.066 334 I CA 1.699 63.029 61.300 0.051 0.000 1.324 334 I CB -0.590 37.468 38.000 0.097 0.000 1.037 334 I HN 0.245 nan 8.210 nan 0.000 0.401 335 D N -0.393 120.035 120.400 0.047 0.000 2.182 335 D HA -0.253 4.386 4.640 -0.000 0.000 0.201 335 D C 1.987 178.301 176.300 0.023 0.000 0.986 335 D CA 1.435 55.460 54.000 0.042 0.000 0.847 335 D CB -0.631 40.223 40.800 0.090 0.000 0.942 335 D HN 0.536 nan 8.370 nan 0.000 0.467 336 H N 1.539 120.550 119.070 -0.099 0.000 2.321 336 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 336 H C 2.112 177.403 175.328 -0.062 0.000 1.087 336 H CA 0.874 56.852 56.048 -0.116 0.000 1.319 336 H CB -0.412 29.174 29.762 -0.293 0.000 1.379 336 H HN 0.138 nan 8.280 nan 0.000 0.501 337 L N 1.149 122.350 121.223 -0.038 0.000 2.450 337 L HA -0.049 4.291 4.340 -0.000 0.000 0.224 337 L C 1.144 177.931 176.870 -0.138 0.000 1.149 337 L CA 0.033 54.826 54.840 -0.077 0.000 0.816 337 L CB -0.356 41.742 42.059 0.065 0.000 0.932 337 L HN 0.046 nan 8.230 nan 0.000 0.449 338 S N 0.289 115.911 115.700 -0.129 0.000 2.537 338 S HA 0.061 4.531 4.470 -0.000 0.000 0.286 338 S C 0.464 174.979 174.600 -0.141 0.000 1.299 338 S CA -0.163 57.963 58.200 -0.124 0.000 1.067 338 S CB 0.536 63.685 63.200 -0.086 0.000 0.864 338 S HN 0.147 nan 8.310 nan 0.000 0.494 339 E N 0.000 120.098 120.200 -0.170 0.000 2.725 339 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 339 E CA 0.000 56.297 56.400 -0.172 0.000 0.976 339 E CB 0.000 29.492 29.700 -0.346 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440