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 2z4v_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 XHGHSLVPFI DATA SEQUENCE NLLGIIYQIR DDYLNLKDFQ XXXXXXFAED ITEGKLSFPI VHALNFTKTK DATA SEQUENCE GQTEQHNEIL RILLLRTSDK DIKLKLIQIL EFDTNSLAYT KNFINQLVNM DATA SEQUENCE IKNDNENKYL PXXXXXXXXX XXXXXXXLYI 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 1.183 121.583 120.400 0.000 0.000 2.097 5 K HA 0.107 4.427 4.320 0.000 0.000 0.206 5 K C 1.808 178.409 176.600 0.000 0.000 1.049 5 K CA 1.265 57.552 56.287 0.000 0.000 0.933 5 K CB -0.135 32.365 32.500 -0.000 0.000 0.717 5 K HN 0.329 nan 8.250 nan 0.000 0.442 6 M N 0.580 120.180 119.600 0.000 0.000 2.099 6 M HA -0.156 4.324 4.480 0.000 0.000 0.262 6 M C 1.442 177.742 176.300 0.001 0.000 1.067 6 M CA 1.884 57.184 55.300 0.001 0.000 1.124 6 M CB -0.372 32.228 32.600 0.001 0.000 1.353 6 M HN 0.190 nan 8.290 nan 0.000 0.410 7 E N 0.072 120.273 120.200 0.001 0.000 2.153 7 E HA -0.129 4.221 4.350 0.000 0.000 0.194 7 E C 1.962 178.562 176.600 0.001 0.000 0.988 7 E CA 1.267 57.667 56.400 0.001 0.000 0.811 7 E CB -0.104 29.597 29.700 0.000 0.000 0.746 7 E HN 0.655 nan 8.360 nan 0.000 0.466 8 A N 1.347 124.167 122.820 0.001 0.000 1.898 8 A HA -0.179 4.141 4.320 0.000 0.000 0.216 8 A C 1.917 179.502 177.584 0.001 0.000 1.181 8 A CA 1.226 53.264 52.037 0.001 0.000 0.620 8 A CB -0.171 18.830 19.000 0.001 0.000 0.819 8 A HN 0.022 nan 8.150 nan 0.000 0.442 9 K N -0.446 119.954 120.400 0.002 0.000 2.097 9 K HA -0.046 4.274 4.320 0.000 0.000 0.205 9 K C 1.784 178.386 176.600 0.003 0.000 1.050 9 K CA 1.121 57.410 56.287 0.002 0.000 0.938 9 K CB -0.250 32.252 32.500 0.002 0.000 0.718 9 K HN 0.375 nan 8.250 nan 0.000 0.442 10 I N 1.579 122.150 120.570 0.002 0.000 2.202 10 I HA -0.250 3.920 4.170 0.000 0.000 0.242 10 I C 2.154 178.273 176.117 0.003 0.000 1.091 10 I CA 1.607 62.908 61.300 0.003 0.000 1.368 10 I CB -1.031 36.970 38.000 0.002 0.000 1.058 10 I HN 0.236 nan 8.210 nan 0.000 0.410 11 D N 0.786 121.187 120.400 0.002 0.000 2.123 11 D HA -0.280 4.360 4.640 0.000 0.000 0.196 11 D C 2.202 178.504 176.300 0.002 0.000 0.992 11 D CA 1.538 55.539 54.000 0.002 0.000 0.833 11 D CB 0.036 40.837 40.800 0.001 0.000 0.954 11 D HN 0.391 nan 8.370 nan 0.000 0.455 12 E N -0.736 119.465 120.200 0.003 0.000 2.110 12 E HA -0.188 4.162 4.350 0.000 0.000 0.193 12 E C 2.114 178.718 176.600 0.006 0.000 0.988 12 E CA 0.630 57.033 56.400 0.004 0.000 0.804 12 E CB -0.157 29.545 29.700 0.004 0.000 0.745 12 E HN 0.355 nan 8.360 nan 0.000 0.458 13 L N 1.520 122.746 121.223 0.006 0.000 2.005 13 L HA -0.121 4.219 4.340 0.000 0.000 0.207 13 L C 2.378 179.253 176.870 0.008 0.000 1.072 13 L CA 1.783 56.628 54.840 0.009 0.000 0.744 13 L CB -0.448 41.616 42.059 0.008 0.000 0.895 13 L HN 0.406 nan 8.230 nan 0.000 0.433 14 I N -3.378 117.194 120.570 0.005 0.000 2.830 14 I HA -0.093 4.077 4.170 0.000 0.000 0.263 14 I C 1.428 177.546 176.117 0.002 0.000 1.230 14 I CA 1.145 62.447 61.300 0.003 0.000 1.480 14 I CB -0.667 37.333 38.000 0.001 0.000 1.095 14 I HN 0.277 nan 8.210 nan 0.000 0.455 15 N N 1.492 120.193 118.700 0.003 0.000 2.336 15 N HA 0.131 4.871 4.740 0.000 0.000 0.189 15 N C -0.165 175.347 175.510 0.003 0.000 1.113 15 N CA 0.155 53.206 53.050 0.002 0.000 0.858 15 N CB 0.153 38.641 38.487 0.002 0.000 0.970 15 N HN 0.494 nan 8.380 nan 0.000 0.471 16 N N 0.560 119.264 118.700 0.006 0.000 2.402 16 N HA 0.170 4.910 4.740 0.000 0.000 0.294 16 N C -0.831 174.686 175.510 0.011 0.000 1.203 16 N CA -0.451 52.605 53.050 0.009 0.000 0.838 16 N CB 1.553 40.048 38.487 0.013 0.000 1.306 16 N HN -0.086 nan 8.380 nan 0.000 0.510 17 D N 1.024 121.432 120.400 0.014 0.000 2.368 17 D HA 0.204 4.844 4.640 0.000 0.000 0.240 17 D C -1.947 174.370 176.300 0.027 0.000 1.169 17 D CA -0.441 53.568 54.000 0.015 0.000 0.906 17 D CB -0.015 40.796 40.800 0.020 0.000 1.187 17 D HN 0.212 nan 8.370 nan 0.000 0.435 18 P HA 0.028 nan 4.420 nan 0.000 0.266 18 P C -0.491 176.864 177.300 0.091 0.000 1.195 18 P CA -0.215 62.913 63.100 0.046 0.000 0.768 18 P CB 0.471 32.185 31.700 0.024 0.000 0.838 19 V N 4.297 124.276 119.914 0.109 0.000 2.583 19 V HA 0.273 4.393 4.120 0.000 0.000 0.287 19 V C -0.208 176.048 176.094 0.270 0.000 1.051 19 V CA -0.118 62.263 62.300 0.135 0.000 1.010 19 V CB 0.505 32.373 31.823 0.076 0.000 0.988 19 V HN 0.624 nan 8.190 nan 0.000 0.478 20 W N 4.873 126.167 121.300 -0.010 0.000 3.211 20 W HA 0.511 5.171 4.660 -0.000 0.000 0.335 20 W C -0.283 176.233 176.519 -0.006 0.000 1.113 20 W CA -0.626 56.712 57.345 -0.012 0.000 1.235 20 W CB 2.331 31.787 29.460 -0.007 0.000 1.365 20 W HN 0.678 nan 8.180 nan 0.000 0.476 21 S N 1.489 116.854 115.700 -0.558 0.000 2.722 21 S HA 0.375 4.845 4.470 0.000 0.000 0.292 21 S C 1.017 175.349 174.600 -0.446 0.000 1.135 21 S CA 0.071 58.040 58.200 -0.383 0.000 1.003 21 S CB 1.723 64.741 63.200 -0.303 0.000 1.067 21 S HN 0.487 nan 8.310 nan 0.000 0.546 22 S N 0.604 116.175 115.700 -0.215 0.000 2.402 22 S HA -0.147 4.323 4.470 0.000 0.000 0.229 22 S C 1.563 176.052 174.600 -0.186 0.000 1.021 22 S CA 0.847 58.961 58.200 -0.143 0.000 0.974 22 S CB -0.719 62.443 63.200 -0.063 0.000 0.800 22 S HN 0.692 nan 8.310 nan 0.000 0.484 23 Q N 2.091 121.762 119.800 -0.216 0.000 2.119 23 Q HA 0.097 4.437 4.340 0.000 0.000 0.201 23 Q C 1.986 177.811 176.000 -0.292 0.000 0.972 23 Q CA 1.322 57.008 55.803 -0.195 0.000 0.847 23 Q CB -0.583 28.058 28.738 -0.162 0.000 0.903 23 Q HN 0.515 nan 8.270 nan 0.000 0.433 24 N N 0.389 118.761 118.700 -0.546 0.000 2.084 24 N HA -0.175 4.565 4.740 0.000 0.000 0.190 24 N C 1.655 176.818 175.510 -0.579 0.000 1.030 24 N CA 1.255 53.791 53.050 -0.856 0.000 0.849 24 N CB -0.255 37.057 38.487 -1.957 0.000 1.012 24 N HN 0.234 nan 8.380 nan 0.000 0.423 25 E N 0.930 120.859 120.200 -0.452 0.000 2.085 25 E HA -0.055 4.295 4.350 0.000 0.000 0.194 25 E C 1.778 178.422 176.600 0.075 0.000 0.994 25 E CA 1.269 57.744 56.400 0.125 0.000 0.801 25 E CB -0.257 29.560 29.700 0.196 0.000 0.743 25 E HN 0.167 nan 8.360 nan 0.000 0.453 26 S N -0.165 115.523 115.700 -0.021 0.000 2.383 26 S HA -0.062 4.408 4.470 0.000 0.000 0.227 26 S C 1.874 176.472 174.600 -0.004 0.000 1.026 26 S CA 0.863 59.065 58.200 0.003 0.000 0.981 26 S CB -0.226 62.963 63.200 -0.018 0.000 0.818 26 S HN 0.248 nan 8.310 nan 0.000 0.472 27 L N 0.944 122.143 121.223 -0.039 0.000 1.994 27 L HA -0.098 4.242 4.340 0.000 0.000 0.208 27 L C 1.918 178.785 176.870 -0.005 0.000 1.071 27 L CA 0.954 55.779 54.840 -0.026 0.000 0.745 27 L CB -0.544 41.486 42.059 -0.049 0.000 0.892 27 L HN 0.307 nan 8.230 nan 0.000 0.431 28 I N -0.686 119.908 120.570 0.040 0.000 2.756 28 I HA -0.161 4.009 4.170 0.000 0.000 0.262 28 I C 2.303 178.442 176.117 0.037 0.000 1.225 28 I CA 1.096 62.414 61.300 0.031 0.000 1.472 28 I CB -1.148 36.860 38.000 0.013 0.000 1.094 28 I HN 0.095 nan 8.210 nan 0.000 0.454 29 S N 0.013 115.752 115.700 0.065 0.000 2.558 29 S HA 0.035 4.505 4.470 0.000 0.000 0.217 29 S C 1.788 176.394 174.600 0.010 0.000 0.975 29 S CA 0.027 58.286 58.200 0.098 0.000 0.912 29 S CB 0.103 63.386 63.200 0.140 0.000 0.776 29 S HN 0.421 nan 8.310 nan 0.000 0.526 30 K N 1.691 122.012 120.400 -0.131 0.000 2.074 30 K HA -0.115 4.205 4.320 0.000 0.000 0.209 30 K C -1.008 175.189 176.600 -0.673 0.000 1.048 30 K CA 1.506 57.584 56.287 -0.349 0.000 0.926 30 K CB -1.065 31.177 32.500 -0.431 0.000 0.713 30 K HN 0.274 nan 8.250 nan 0.000 0.444 31 P HA -0.149 nan 4.420 nan 0.000 0.221 31 P C 0.893 178.149 177.300 -0.074 0.000 1.150 31 P CA 0.933 63.706 63.100 -0.544 0.000 0.800 31 P CB 0.036 31.591 31.700 -0.241 0.000 0.787 32 Y N 0.618 120.851 120.300 -0.111 0.000 2.206 32 Y HA -0.099 4.451 4.550 0.000 0.000 0.292 32 Y C 1.951 177.849 175.900 -0.004 0.000 1.123 32 Y CA 1.433 59.515 58.100 -0.029 0.000 1.142 32 Y CB -0.792 37.661 38.460 -0.012 0.000 1.006 32 Y HN -0.165 nan 8.280 nan 0.000 0.518 33 N N -0.473 118.255 118.700 0.047 0.000 2.149 33 N HA -0.244 4.496 4.740 0.000 0.000 0.188 33 N C 1.981 177.465 175.510 -0.043 0.000 1.019 33 N CA 1.600 54.651 53.050 0.002 0.000 0.857 33 N CB -0.831 37.698 38.487 0.070 0.000 0.997 33 N HN 0.555 nan 8.380 nan 0.000 0.426 34 H N 0.513 119.554 119.070 -0.049 0.000 2.352 34 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 34 H C 2.057 177.363 175.328 -0.038 0.000 1.097 34 H CA 1.084 57.156 56.048 0.040 0.000 1.311 34 H CB -0.158 29.752 29.762 0.247 0.000 1.377 34 H HN 0.200 nan 8.280 nan 0.000 0.504 35 I N 0.622 121.078 120.570 -0.190 0.000 2.761 35 I HA -0.176 3.994 4.170 0.000 0.000 0.261 35 I C 2.036 177.976 176.117 -0.294 0.000 1.198 35 I CA 0.295 61.445 61.300 -0.249 0.000 1.482 35 I CB -0.004 37.878 38.000 -0.196 0.000 1.100 35 I HN 0.214 nan 8.210 nan 0.000 0.445 36 L N 0.236 121.252 121.223 -0.345 0.000 2.353 36 L HA -0.206 4.134 4.340 0.000 0.000 0.220 36 L C 2.206 178.988 176.870 -0.148 0.000 1.133 36 L CA 0.889 55.580 54.840 -0.248 0.000 0.798 36 L CB -0.398 41.539 42.059 -0.203 0.000 0.922 36 L HN 0.340 nan 8.230 nan 0.000 0.445 37 L N -0.352 120.766 121.223 -0.175 0.000 2.291 37 L HA -0.116 4.224 4.340 0.000 0.000 0.214 37 L C 1.543 178.349 176.870 -0.105 0.000 1.120 37 L CA 0.485 55.244 54.840 -0.135 0.000 0.799 37 L CB -0.398 41.547 42.059 -0.189 0.000 0.925 37 L HN 0.191 nan 8.230 nan 0.000 0.446 38 K N 2.406 122.732 120.400 -0.123 0.000 2.448 38 K HA 0.103 4.423 4.320 0.000 0.000 0.278 38 K C -2.106 174.486 176.600 -0.013 0.000 1.009 38 K CA -1.299 54.947 56.287 -0.067 0.000 0.995 38 K CB 0.716 33.171 32.500 -0.074 0.000 0.917 38 K HN -0.106 nan 8.250 nan 0.000 0.481 39 P HA 0.157 nan 4.420 nan 0.000 0.274 39 P C 0.334 177.694 177.300 0.100 0.000 1.256 39 P CA 0.128 63.267 63.100 0.067 0.000 0.795 39 P CB 0.803 32.551 31.700 0.080 0.000 1.038 40 G N -0.153 108.743 108.800 0.160 0.000 2.336 40 G HA2 -0.203 3.757 3.960 0.000 0.000 0.194 40 G HA3 -0.203 3.757 3.960 0.000 0.000 0.194 40 G C 1.117 176.136 174.900 0.199 0.000 0.999 40 G CA 0.336 45.560 45.100 0.207 0.000 0.669 40 G HN 0.606 nan 8.290 nan 0.000 0.482 41 K N 0.677 121.156 120.400 0.132 0.000 2.057 41 K HA -0.099 4.221 4.320 0.000 0.000 0.207 41 K C 2.257 178.903 176.600 0.077 0.000 1.049 41 K CA 1.462 57.804 56.287 0.091 0.000 0.931 41 K CB -0.282 32.254 32.500 0.059 0.000 0.714 41 K HN 0.345 nan 8.250 nan 0.000 0.440 42 N N 0.366 119.110 118.700 0.073 0.000 2.094 42 N HA -0.187 4.553 4.740 0.000 0.000 0.191 42 N C 1.756 177.216 175.510 -0.084 0.000 1.023 42 N CA 1.424 54.459 53.050 -0.026 0.000 0.857 42 N CB -0.432 38.013 38.487 -0.071 0.000 1.013 42 N HN 0.163 nan 8.380 nan 0.000 0.426 43 F N 1.773 121.742 119.950 0.033 0.000 2.146 43 F HA -0.027 4.500 4.527 0.000 0.000 0.298 43 F C 2.435 178.243 175.800 0.013 0.000 1.096 43 F CA 0.942 58.964 58.000 0.035 0.000 1.275 43 F CB -0.033 38.998 39.000 0.051 0.000 1.008 43 F HN 0.053 nan 8.300 nan 0.000 0.480 44 R N -0.270 120.317 120.500 0.145 0.000 2.092 44 R HA -0.103 4.237 4.340 0.000 0.000 0.231 44 R C 2.009 178.316 176.300 0.013 0.000 1.119 44 R CA 1.124 57.239 56.100 0.025 0.000 0.970 44 R CB -1.104 29.148 30.300 -0.081 0.000 0.864 44 R HN 0.253 nan 8.270 nan 0.000 0.440 45 L N 2.423 123.654 121.223 0.012 0.000 2.012 45 L HA -0.203 4.137 4.340 0.000 0.000 0.210 45 L C 2.034 178.900 176.870 -0.007 0.000 1.073 45 L CA 1.996 56.834 54.840 -0.003 0.000 0.748 45 L CB -0.840 41.213 42.059 -0.011 0.000 0.891 45 L HN 0.171 nan 8.230 nan 0.000 0.431 46 N N -0.941 117.746 118.700 -0.022 0.000 2.104 46 N HA -0.237 4.503 4.740 0.000 0.000 0.190 46 N C 1.792 177.325 175.510 0.037 0.000 1.024 46 N CA 1.676 54.714 53.050 -0.021 0.000 0.853 46 N CB -0.373 38.062 38.487 -0.087 0.000 1.008 46 N HN 0.342 nan 8.380 nan 0.000 0.424 47 L N 0.518 121.785 121.223 0.073 0.000 2.083 47 L HA 0.051 4.391 4.340 0.000 0.000 0.209 47 L C 1.820 178.733 176.870 0.072 0.000 1.083 47 L CA 1.418 56.320 54.840 0.102 0.000 0.752 47 L CB -0.568 41.569 42.059 0.130 0.000 0.899 47 L HN 0.319 nan 8.230 nan 0.000 0.433 48 I N -1.921 118.671 120.570 0.036 0.000 2.252 48 I HA -0.248 3.922 4.170 0.000 0.000 0.245 48 I C 2.320 178.448 176.117 0.019 0.000 1.102 48 I CA 0.983 62.296 61.300 0.022 0.000 1.385 48 I CB -0.399 37.603 38.000 0.003 0.000 1.064 48 I HN 0.047 nan 8.210 nan 0.000 0.414 49 V N 0.579 120.501 119.914 0.013 0.000 2.255 49 V HA -0.300 3.820 4.120 0.000 0.000 0.247 49 V C 2.572 178.673 176.094 0.012 0.000 1.051 49 V CA 1.749 64.052 62.300 0.005 0.000 1.018 49 V CB -0.759 31.061 31.823 -0.004 0.000 0.641 49 V HN 0.452 nan 8.190 nan 0.000 0.445 50 Q N -0.594 119.222 119.800 0.028 0.000 2.096 50 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 50 Q C 2.257 178.274 176.000 0.028 0.000 0.982 50 Q CA 1.463 57.286 55.803 0.034 0.000 0.850 50 Q CB -0.475 28.302 28.738 0.064 0.000 0.901 50 Q HN 0.500 nan 8.270 nan 0.000 0.422 51 I N 1.132 121.727 120.570 0.042 0.000 2.493 51 I HA -0.207 3.963 4.170 0.000 0.000 0.254 51 I C 1.969 178.083 176.117 -0.004 0.000 1.160 51 I CA 0.810 62.129 61.300 0.031 0.000 1.445 51 I CB -1.139 36.896 38.000 0.059 0.000 1.086 51 I HN 0.349 nan 8.210 nan 0.000 0.433 52 N N 1.274 119.971 118.700 -0.005 0.000 2.453 52 N HA -0.142 4.598 4.740 0.000 0.000 0.183 52 N C 1.768 177.263 175.510 -0.025 0.000 1.041 52 N CA 0.310 53.347 53.050 -0.021 0.000 0.900 52 N CB 0.152 38.630 38.487 -0.014 0.000 0.961 52 N HN 0.353 nan 8.380 nan 0.000 0.443 53 R N -0.174 120.316 120.500 -0.017 0.000 2.193 53 R HA -0.051 4.289 4.340 0.000 0.000 0.229 53 R C 1.778 178.062 176.300 -0.026 0.000 1.110 53 R CA 0.710 56.799 56.100 -0.018 0.000 0.988 53 R CB 0.184 30.476 30.300 -0.013 0.000 0.871 53 R HN 0.138 nan 8.270 nan 0.000 0.458 54 V N -0.291 119.600 119.914 -0.038 0.000 2.672 54 V HA -0.059 4.061 4.120 0.000 0.000 0.242 54 V C 1.968 178.013 176.094 -0.082 0.000 1.059 54 V CA 0.882 63.153 62.300 -0.048 0.000 1.081 54 V CB 0.001 31.788 31.823 -0.059 0.000 0.752 54 V HN 0.176 nan 8.190 nan 0.000 0.472 55 M N -0.241 119.289 119.600 -0.117 0.000 2.236 55 M HA 0.122 4.602 4.480 0.000 0.000 0.266 55 M C 0.770 177.010 176.300 -0.100 0.000 1.070 55 M CA 0.656 55.849 55.300 -0.179 0.000 1.137 55 M CB -1.035 31.466 32.600 -0.165 0.000 1.378 55 M HN 0.433 nan 8.290 nan 0.000 0.426 56 N N 1.250 119.917 118.700 -0.055 0.000 2.754 56 N HA -0.134 4.606 4.740 0.000 0.000 0.248 56 N C -0.696 174.801 175.510 -0.023 0.000 1.093 56 N CA 0.361 53.393 53.050 -0.029 0.000 0.699 56 N CB -2.041 36.436 38.487 -0.016 0.000 1.016 56 N HN 0.388 nan 8.380 nan 0.000 0.552 57 L N 0.869 122.076 121.223 -0.027 0.000 2.439 57 L HA 0.291 4.631 4.340 0.000 0.000 0.269 57 L C -1.299 175.566 176.870 -0.009 0.000 1.179 57 L CA -1.220 53.610 54.840 -0.016 0.000 0.828 57 L CB -0.120 41.930 42.059 -0.015 0.000 1.106 57 L HN -0.115 nan 8.230 nan 0.000 0.467 58 P HA 0.075 nan 4.420 nan 0.000 0.271 58 P C -0.014 177.285 177.300 -0.002 0.000 1.218 58 P CA -0.325 62.774 63.100 -0.002 0.000 0.780 58 P CB 0.938 32.638 31.700 0.001 0.000 0.901 59 K N 0.963 121.362 120.400 -0.002 0.000 2.059 59 K HA -0.195 4.125 4.320 0.000 0.000 0.212 59 K C 1.405 178.005 176.600 0.000 0.000 1.050 59 K CA 1.957 58.243 56.287 -0.002 0.000 0.927 59 K CB -0.214 32.285 32.500 -0.002 0.000 0.714 59 K HN 0.489 nan 8.250 nan 0.000 0.447 60 D N -0.311 120.090 120.400 0.001 0.000 2.277 60 D HA -0.116 4.524 4.640 0.000 0.000 0.208 60 D C 1.833 178.136 176.300 0.004 0.000 0.962 60 D CA 0.703 54.704 54.000 0.003 0.000 0.865 60 D CB 0.197 40.999 40.800 0.003 0.000 0.939 60 D HN 0.321 nan 8.370 nan 0.000 0.510 61 Q N 0.264 120.066 119.800 0.004 0.000 2.123 61 Q HA -0.107 4.233 4.340 0.000 0.000 0.199 61 Q C 2.144 178.147 176.000 0.005 0.000 0.966 61 Q CA 0.523 56.329 55.803 0.006 0.000 0.845 61 Q CB 0.045 28.786 28.738 0.006 0.000 0.907 61 Q HN 0.107 nan 8.270 nan 0.000 0.439 62 L N 0.491 121.715 121.223 0.002 0.000 2.131 62 L HA -0.061 4.279 4.340 0.000 0.000 0.210 62 L C 2.128 179.001 176.870 0.004 0.000 1.092 62 L CA 1.896 56.737 54.840 0.001 0.000 0.759 62 L CB -0.642 41.415 42.059 -0.002 0.000 0.903 62 L HN 0.254 nan 8.230 nan 0.000 0.435 63 A N -0.305 122.519 122.820 0.005 0.000 1.902 63 A HA -0.185 4.135 4.320 0.000 0.000 0.217 63 A C 2.254 179.845 177.584 0.012 0.000 1.181 63 A CA 2.078 54.120 52.037 0.008 0.000 0.623 63 A CB -0.792 18.212 19.000 0.008 0.000 0.818 63 A HN 0.480 nan 8.150 nan 0.000 0.443 64 I N -0.551 120.025 120.570 0.010 0.000 2.252 64 I HA -0.192 3.978 4.170 0.000 0.000 0.245 64 I C 2.334 178.460 176.117 0.016 0.000 1.102 64 I CA 0.933 62.240 61.300 0.011 0.000 1.385 64 I CB -0.328 37.677 38.000 0.008 0.000 1.064 64 I HN 0.145 nan 8.210 nan 0.000 0.414 65 V N -0.010 119.913 119.914 0.015 0.000 2.287 65 V HA -0.327 3.793 4.120 0.000 0.000 0.248 65 V C 2.621 178.727 176.094 0.020 0.000 1.053 65 V CA 2.296 64.607 62.300 0.019 0.000 1.027 65 V CB -0.615 31.215 31.823 0.012 0.000 0.646 65 V HN 0.444 nan 8.190 nan 0.000 0.447 66 S N -1.075 114.633 115.700 0.014 0.000 2.370 66 S HA -0.297 4.173 4.470 0.000 0.000 0.226 66 S C 2.045 176.663 174.600 0.030 0.000 1.033 66 S CA 2.072 60.281 58.200 0.015 0.000 1.011 66 S CB -0.211 62.996 63.200 0.012 0.000 0.852 66 S HN 0.704 nan 8.310 nan 0.000 0.457 67 Q N 0.025 119.845 119.800 0.033 0.000 2.079 67 Q HA -0.003 4.337 4.340 0.000 0.000 0.200 67 Q C 2.208 178.240 176.000 0.053 0.000 0.974 67 Q CA 1.562 57.391 55.803 0.044 0.000 0.840 67 Q CB -0.233 28.523 28.738 0.029 0.000 0.898 67 Q HN 0.578 nan 8.270 nan 0.000 0.430 68 I N -0.110 120.490 120.570 0.050 0.000 2.163 68 I HA -0.288 3.882 4.170 0.000 0.000 0.243 68 I C 2.190 178.365 176.117 0.097 0.000 1.085 68 I CA 0.982 62.329 61.300 0.079 0.000 1.347 68 I CB -0.264 37.789 38.000 0.087 0.000 1.044 68 I HN 0.061 nan 8.210 nan 0.000 0.408 69 V N 0.466 120.418 119.914 0.063 0.000 2.343 69 V HA -0.239 3.881 4.120 0.000 0.000 0.247 69 V C 2.511 178.648 176.094 0.072 0.000 1.051 69 V CA 1.692 64.012 62.300 0.034 0.000 1.036 69 V CB -0.580 31.229 31.823 -0.023 0.000 0.654 69 V HN 0.387 nan 8.190 nan 0.000 0.451 70 E N -0.020 120.234 120.200 0.089 0.000 2.077 70 E HA -0.153 4.197 4.350 0.000 0.000 0.193 70 E C 2.212 178.938 176.600 0.210 0.000 0.989 70 E CA 1.138 57.624 56.400 0.144 0.000 0.800 70 E CB -0.353 29.427 29.700 0.134 0.000 0.746 70 E HN 0.507 nan 8.360 nan 0.000 0.452 71 L N 0.365 121.695 121.223 0.179 0.000 2.017 71 L HA -0.183 4.157 4.340 0.000 0.000 0.208 71 L C 2.597 179.573 176.870 0.177 0.000 1.073 71 L CA 0.935 55.870 54.840 0.159 0.000 0.745 71 L CB -0.433 41.636 42.059 0.017 0.000 0.894 71 L HN 0.115 nan 8.230 nan 0.000 0.432 72 L N -1.273 120.058 121.223 0.180 0.000 2.046 72 L HA -0.256 4.084 4.340 0.000 0.000 0.208 72 L C 2.697 179.692 176.870 0.208 0.000 1.077 72 L CA 1.259 56.234 54.840 0.225 0.000 0.747 72 L CB -0.785 41.344 42.059 0.118 0.000 0.896 72 L HN 0.343 nan 8.230 nan 0.000 0.432 73 H N 0.682 119.781 119.070 0.049 0.000 2.293 73 H HA -0.135 4.421 4.556 0.000 0.000 0.300 73 H C 2.168 177.515 175.328 0.031 0.000 1.082 73 H CA 1.917 57.964 56.048 -0.002 0.000 1.308 73 H CB -0.024 29.704 29.762 -0.056 0.000 1.375 73 H HN 0.181 nan 8.280 nan 0.000 0.495 74 N N -0.104 118.596 118.700 -0.000 0.000 2.120 74 N HA -0.123 4.617 4.740 0.000 0.000 0.188 74 N C 2.083 177.577 175.510 -0.027 0.000 1.024 74 N CA 1.433 54.431 53.050 -0.085 0.000 0.852 74 N CB -0.359 38.115 38.487 -0.021 0.000 1.003 74 N HN 0.310 nan 8.380 nan 0.000 0.424 75 S N 0.575 116.307 115.700 0.054 0.000 2.382 75 S HA -0.108 4.362 4.470 0.000 0.000 0.228 75 S C 2.215 176.732 174.600 -0.138 0.000 1.027 75 S CA 1.338 59.470 58.200 -0.114 0.000 0.991 75 S CB -0.280 62.666 63.200 -0.423 0.000 0.823 75 S HN 0.591 nan 8.310 nan 0.000 0.469 76 S N 1.912 117.612 115.700 0.001 0.000 2.402 76 S HA 0.041 4.511 4.470 0.000 0.000 0.229 76 S C 1.777 176.355 174.600 -0.036 0.000 1.021 76 S CA 0.737 58.972 58.200 0.059 0.000 0.974 76 S CB -0.618 62.639 63.200 0.096 0.000 0.800 76 S HN 0.441 nan 8.310 nan 0.000 0.484 77 L N 0.452 121.609 121.223 -0.109 0.000 2.131 77 L HA 0.095 4.435 4.340 0.000 0.000 0.206 77 L C 2.587 179.430 176.870 -0.046 0.000 1.087 77 L CA 0.730 55.505 54.840 -0.107 0.000 0.767 77 L CB -0.607 41.333 42.059 -0.200 0.000 0.917 77 L HN 0.302 nan 8.230 nan 0.000 0.441 78 L N -0.195 121.005 121.223 -0.038 0.000 2.042 78 L HA -0.244 4.096 4.340 0.000 0.000 0.210 78 L C 2.460 179.335 176.870 0.008 0.000 1.076 78 L CA 1.497 56.347 54.840 0.018 0.000 0.749 78 L CB -0.340 41.735 42.059 0.026 0.000 0.893 78 L HN 0.212 nan 8.230 nan 0.000 0.432 79 I N -0.380 120.178 120.570 -0.020 0.000 2.286 79 I HA -0.272 3.898 4.170 0.000 0.000 0.245 79 I C 2.177 178.275 176.117 -0.032 0.000 1.104 79 I CA 1.367 62.655 61.300 -0.019 0.000 1.397 79 I CB -0.275 37.735 38.000 0.017 0.000 1.072 79 I HN 0.243 nan 8.210 nan 0.000 0.417 80 D N 1.052 121.438 120.400 -0.023 0.000 2.133 80 D HA -0.255 4.385 4.640 0.000 0.000 0.195 80 D C 1.708 177.991 176.300 -0.029 0.000 0.997 80 D CA 1.560 55.546 54.000 -0.023 0.000 0.840 80 D CB 0.043 40.834 40.800 -0.014 0.000 0.947 80 D HN 0.222 nan 8.370 nan 0.000 0.452 81 D N -0.407 119.984 120.400 -0.016 0.000 2.178 81 D HA -0.096 4.544 4.640 0.000 0.000 0.202 81 D C 2.188 178.393 176.300 -0.159 0.000 0.974 81 D CA 0.525 54.530 54.000 0.009 0.000 0.841 81 D CB -0.108 40.772 40.800 0.133 0.000 0.953 81 D HN 0.414 nan 8.370 nan 0.000 0.478 82 I N 1.056 121.433 120.570 -0.323 0.000 2.202 82 I HA -0.210 3.960 4.170 0.000 0.000 0.242 82 I C 2.178 178.154 176.117 -0.235 0.000 1.091 82 I CA 1.011 61.993 61.300 -0.530 0.000 1.368 82 I CB -0.167 37.628 38.000 -0.342 0.000 1.058 82 I HN -0.073 nan 8.210 nan 0.000 0.410 83 E N 0.613 120.738 120.200 -0.126 0.000 2.160 83 E HA -0.232 4.118 4.350 0.000 0.000 0.195 83 E C 0.817 177.387 176.600 -0.050 0.000 0.991 83 E CA 1.231 57.592 56.400 -0.066 0.000 0.810 83 E CB -0.044 29.636 29.700 -0.034 0.000 0.742 83 E HN 0.476 nan 8.360 nan 0.000 0.466 84 D N -0.281 120.091 120.400 -0.047 0.000 2.363 84 D HA 0.002 4.642 4.640 0.000 0.000 0.214 84 D C -0.140 176.153 176.300 -0.010 0.000 1.093 84 D CA -0.028 53.962 54.000 -0.016 0.000 0.837 84 D CB 0.004 40.806 40.800 0.004 0.000 0.948 84 D HN -0.022 nan 8.370 nan 0.000 0.507 85 N N 0.710 119.393 118.700 -0.028 0.000 2.714 85 N HA -0.234 4.506 4.740 0.000 0.000 0.252 85 N C -0.769 174.782 175.510 0.069 0.000 1.014 85 N CA 0.665 53.728 53.050 0.021 0.000 0.735 85 N CB -1.005 37.488 38.487 0.009 0.000 0.924 85 N HN 0.227 nan 8.380 nan 0.000 0.540 86 A N 0.761 123.644 122.820 0.104 0.000 2.320 86 A HA 0.492 4.812 4.320 0.000 0.000 0.287 86 A C -0.821 176.811 177.584 0.079 0.000 1.181 86 A CA -0.774 51.308 52.037 0.074 0.000 0.831 86 A CB 0.778 19.816 19.000 0.064 0.000 1.102 86 A HN 0.318 nan 8.150 nan 0.000 0.513 87 P HA 0.149 nan 4.420 nan 0.000 0.239 87 P C -0.132 177.094 177.300 -0.122 0.000 1.188 87 P CA 0.617 63.662 63.100 -0.091 0.000 0.794 87 P CB 0.316 31.949 31.700 -0.111 0.000 0.937 88 L N -0.698 120.450 121.223 -0.124 0.000 2.434 88 L HA 0.608 4.948 4.340 0.000 0.000 0.260 88 L C -0.357 176.469 176.870 -0.072 0.000 0.983 88 L CA -1.092 53.672 54.840 -0.127 0.000 0.820 88 L CB 2.806 44.715 42.059 -0.251 0.000 1.361 88 L HN -0.281 nan 8.230 nan 0.000 0.410 89 R N 1.653 122.130 120.500 -0.038 0.000 2.510 89 R HA 0.495 4.835 4.340 0.000 0.000 0.294 89 R C -0.477 175.816 176.300 -0.012 0.000 1.056 89 R CA -0.688 55.404 56.100 -0.013 0.000 0.918 89 R CB 0.989 31.293 30.300 0.006 0.000 1.187 89 R HN 0.493 nan 8.270 nan 0.000 0.437 90 R N 3.425 123.926 120.500 0.001 0.000 3.516 90 R HA -0.187 4.153 4.340 0.000 0.000 0.271 90 R C 0.867 177.172 176.300 0.009 0.000 1.098 90 R CA 1.583 57.691 56.100 0.013 0.000 0.732 90 R CB -1.739 28.569 30.300 0.013 0.000 1.152 90 R HN 1.383 nan 8.270 nan 0.000 0.455 91 G N -1.854 106.944 108.800 -0.003 0.000 2.179 91 G HA2 -0.405 3.555 3.960 0.000 0.000 0.260 91 G HA3 -0.405 3.555 3.960 0.000 0.000 0.260 91 G C 0.040 174.934 174.900 -0.011 0.000 0.977 91 G CA 0.570 45.671 45.100 0.002 0.000 0.641 91 G HN 0.544 nan 8.290 nan 0.000 0.533 92 Q N 0.521 120.313 119.800 -0.015 0.000 2.306 92 Q HA 0.659 4.999 4.340 0.000 0.000 0.265 92 Q C 0.415 176.425 176.000 0.016 0.000 1.022 92 Q CA -0.168 55.637 55.803 0.004 0.000 0.853 92 Q CB 1.099 29.831 28.738 -0.009 0.000 1.327 92 Q HN 0.186 nan 8.270 nan 0.000 0.449 93 T N 2.432 117.006 114.554 0.033 0.000 2.933 93 T HA 0.076 4.426 4.350 0.000 0.000 0.306 93 T C -0.140 174.590 174.700 0.051 0.000 1.045 93 T CA 0.354 62.448 62.100 -0.010 0.000 1.143 93 T CB -0.049 68.787 68.868 -0.054 0.000 1.003 93 T HN 0.747 nan 8.240 nan 0.000 0.540 94 T N 1.563 116.080 114.554 -0.060 0.000 2.918 94 T HA 0.136 4.486 4.350 0.000 0.000 0.302 94 T C 1.614 176.257 174.700 -0.095 0.000 1.045 94 T CA -0.822 61.263 62.100 -0.026 0.000 1.114 94 T CB 0.779 69.612 68.868 -0.059 0.000 0.965 94 T HN 0.409 nan 8.240 nan 0.000 0.540 95 S N 1.524 117.287 115.700 0.106 0.000 2.374 95 S HA -0.207 4.263 4.470 0.000 0.000 0.227 95 S C 1.790 176.452 174.600 0.103 0.000 1.037 95 S CA 1.916 60.201 58.200 0.142 0.000 1.024 95 S CB -0.783 62.614 63.200 0.328 0.000 0.861 95 S HN 1.067 nan 8.310 nan 0.000 0.456 96 H N 0.536 119.652 119.070 0.077 0.000 2.489 96 H HA 0.150 4.706 4.556 0.000 0.000 0.293 96 H C 1.608 176.928 175.328 -0.014 0.000 1.066 96 H CA 0.928 57.009 56.048 0.054 0.000 1.305 96 H CB -0.444 29.340 29.762 0.037 0.000 1.386 96 H HN 0.302 nan 8.280 nan 0.000 0.551 97 L N -0.111 120.803 121.223 -0.514 0.000 2.492 97 L HA 0.073 4.413 4.340 0.000 0.000 0.223 97 L C 1.697 178.389 176.870 -0.298 0.000 1.132 97 L CA 0.472 55.096 54.840 -0.360 0.000 0.850 97 L CB -0.018 41.810 42.059 -0.385 0.000 0.966 97 L HN 0.382 nan 8.230 nan 0.000 0.454 98 I N -1.912 118.419 120.570 -0.397 0.000 2.729 98 I HA -0.076 4.094 4.170 0.000 0.000 0.256 98 I C 1.456 177.153 176.117 -0.699 0.000 1.115 98 I CA 0.870 61.787 61.300 -0.638 0.000 1.446 98 I CB 0.132 37.507 38.000 -1.042 0.000 1.176 98 I HN 0.028 nan 8.210 nan 0.000 0.446 99 F N 1.025 120.913 119.950 -0.104 0.000 2.721 99 F HA 0.456 4.984 4.527 0.001 0.000 0.301 99 F C 1.134 176.928 175.800 -0.011 0.000 1.096 99 F CA 0.173 58.146 58.000 -0.046 0.000 1.308 99 F CB 0.194 39.178 39.000 -0.027 0.000 1.086 99 F HN 0.068 nan 8.300 nan 0.000 0.587 100 G N 0.228 109.097 108.800 0.114 0.000 2.675 100 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 100 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 100 G C 0.309 175.300 174.900 0.152 0.000 1.215 100 G CA -0.622 44.541 45.100 0.105 0.000 0.777 100 G HN -0.122 nan 8.290 nan 0.000 0.638 101 V N 2.283 122.276 119.914 0.132 0.000 2.287 101 V HA -0.119 4.001 4.120 0.000 0.000 0.248 101 V C 0.649 176.791 176.094 0.080 0.000 1.053 101 V CA 2.954 65.318 62.300 0.106 0.000 1.027 101 V CB -1.077 30.779 31.823 0.055 0.000 0.646 101 V HN 0.667 nan 8.190 nan 0.000 0.447 102 P HA -0.114 nan 4.420 nan 0.000 0.214 102 P C 2.000 179.338 177.300 0.064 0.000 1.163 102 P CA 1.869 65.003 63.100 0.057 0.000 0.883 102 P CB -0.104 31.625 31.700 0.049 0.000 0.788 103 S N -1.302 114.447 115.700 0.082 0.000 2.402 103 S HA -0.097 4.373 4.470 0.000 0.000 0.229 103 S C 1.876 176.517 174.600 0.069 0.000 1.021 103 S CA 1.658 59.901 58.200 0.072 0.000 0.974 103 S CB -1.305 61.950 63.200 0.092 0.000 0.800 103 S HN 0.273 nan 8.310 nan 0.000 0.484 104 T N 2.597 117.214 114.554 0.105 0.000 2.777 104 T HA 0.068 4.418 4.350 0.000 0.000 0.266 104 T C 1.725 176.464 174.700 0.065 0.000 1.040 104 T CA 0.946 63.108 62.100 0.102 0.000 1.141 104 T CB -0.335 68.636 68.868 0.171 0.000 0.868 104 T HN 0.320 nan 8.240 nan 0.000 0.444 105 I N 1.646 122.250 120.570 0.056 0.000 2.252 105 I HA -0.163 4.007 4.170 0.000 0.000 0.245 105 I C 2.729 178.875 176.117 0.049 0.000 1.102 105 I CA 0.993 62.318 61.300 0.042 0.000 1.385 105 I CB -0.398 37.628 38.000 0.043 0.000 1.064 105 I HN 0.311 nan 8.210 nan 0.000 0.414 106 N N 0.554 119.286 118.700 0.054 0.000 2.142 106 N HA -0.160 4.580 4.740 0.000 0.000 0.186 106 N C 1.749 177.305 175.510 0.077 0.000 1.023 106 N CA 1.916 55.002 53.050 0.060 0.000 0.852 106 N CB 0.070 38.577 38.487 0.034 0.000 0.998 106 N HN 0.238 nan 8.380 nan 0.000 0.424 107 T N 0.873 115.465 114.554 0.063 0.000 2.746 107 T HA -0.013 4.337 4.350 0.000 0.000 0.267 107 T C 1.972 176.722 174.700 0.084 0.000 1.039 107 T CA 1.272 63.431 62.100 0.100 0.000 1.142 107 T CB -0.384 68.525 68.868 0.069 0.000 0.866 107 T HN 0.427 nan 8.240 nan 0.000 0.444 108 A N 2.076 124.899 122.820 0.005 0.000 1.883 108 A HA -0.176 4.144 4.320 0.000 0.000 0.217 108 A C 2.166 179.564 177.584 -0.310 0.000 1.186 108 A CA 1.881 53.827 52.037 -0.152 0.000 0.624 108 A CB -0.891 18.009 19.000 -0.168 0.000 0.822 108 A HN 0.611 nan 8.150 nan 0.000 0.444 109 N N -1.954 116.684 118.700 -0.104 0.000 2.120 109 N HA -0.206 4.534 4.740 0.000 0.000 0.188 109 N C 1.778 177.421 175.510 0.221 0.000 1.024 109 N CA 1.508 54.589 53.050 0.053 0.000 0.852 109 N CB -0.303 38.319 38.487 0.226 0.000 1.003 109 N HN 0.624 nan 8.380 nan 0.000 0.424 110 Y N 1.696 122.045 120.300 0.082 0.000 2.165 110 Y HA -0.147 4.403 4.550 -0.000 0.000 0.286 110 Y C 2.142 178.070 175.900 0.046 0.000 1.155 110 Y CA 1.407 59.571 58.100 0.107 0.000 1.164 110 Y CB -0.144 38.317 38.460 0.002 0.000 0.978 110 Y HN 0.031 nan 8.280 nan 0.000 0.513 111 M N -1.223 118.279 119.600 -0.164 0.000 2.319 111 M HA -0.187 4.293 4.480 0.000 0.000 0.265 111 M C 1.953 178.155 176.300 -0.164 0.000 1.068 111 M CA 1.181 56.278 55.300 -0.339 0.000 1.118 111 M CB -1.531 30.812 32.600 -0.428 0.000 1.395 111 M HN 0.443 nan 8.290 nan 0.000 0.435 112 Y N -0.926 119.283 120.300 -0.152 0.000 2.224 112 Y HA -0.222 4.328 4.550 0.000 0.000 0.289 112 Y C 2.147 177.901 175.900 -0.244 0.000 1.146 112 Y CA 0.807 58.779 58.100 -0.212 0.000 1.182 112 Y CB -0.349 37.872 38.460 -0.399 0.000 0.983 112 Y HN 0.050 nan 8.280 nan 0.000 0.524 113 F N -0.671 119.354 119.950 0.125 0.000 2.367 113 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 113 F C 2.202 177.937 175.800 -0.108 0.000 1.094 113 F CA 0.525 58.540 58.000 0.026 0.000 1.409 113 F CB -0.119 38.886 39.000 0.009 0.000 1.064 113 F HN -0.126 nan 8.300 nan 0.000 0.528 114 R N 0.409 120.837 120.500 -0.120 0.000 2.092 114 R HA -0.031 4.309 4.340 0.000 0.000 0.231 114 R C 2.379 178.615 176.300 -0.107 0.000 1.119 114 R CA 1.158 57.130 56.100 -0.214 0.000 0.970 114 R CB -1.171 28.878 30.300 -0.417 0.000 0.864 114 R HN 0.295 nan 8.270 nan 0.000 0.440 115 A N 1.258 124.055 122.820 -0.040 0.000 1.933 115 A HA -0.144 4.176 4.320 0.000 0.000 0.218 115 A C 2.230 179.772 177.584 -0.069 0.000 1.175 115 A CA 1.414 53.471 52.037 0.033 0.000 0.628 115 A CB -0.459 18.658 19.000 0.196 0.000 0.814 115 A HN 0.283 nan 8.150 nan 0.000 0.444 116 M N -0.807 118.722 119.600 -0.118 0.000 2.108 116 M HA -0.248 4.232 4.480 0.000 0.000 0.261 116 M C 2.355 178.476 176.300 -0.299 0.000 1.066 116 M CA 2.314 57.296 55.300 -0.530 0.000 1.107 116 M CB -0.208 32.278 32.600 -0.189 0.000 1.356 116 M HN 0.631 nan 8.290 nan 0.000 0.406 117 Q N 0.317 120.042 119.800 -0.126 0.000 2.119 117 Q HA -0.147 4.193 4.340 0.000 0.000 0.201 117 Q C 1.897 177.851 176.000 -0.076 0.000 0.972 117 Q CA 1.278 57.034 55.803 -0.079 0.000 0.847 117 Q CB -0.152 28.552 28.738 -0.057 0.000 0.903 117 Q HN 0.620 nan 8.270 nan 0.000 0.433 118 L N -0.093 121.080 121.223 -0.084 0.000 2.265 118 L HA -0.155 4.185 4.340 0.000 0.000 0.215 118 L C 2.219 179.061 176.870 -0.047 0.000 1.117 118 L CA 0.387 55.195 54.840 -0.054 0.000 0.782 118 L CB -0.206 41.829 42.059 -0.039 0.000 0.914 118 L HN 0.162 nan 8.230 nan 0.000 0.441 119 V N -0.284 119.569 119.914 -0.101 0.000 2.407 119 V HA -0.274 3.846 4.120 0.000 0.000 0.248 119 V C 2.581 178.738 176.094 0.106 0.000 1.055 119 V CA 1.998 64.256 62.300 -0.071 0.000 1.049 119 V CB -0.573 31.093 31.823 -0.261 0.000 0.662 119 V HN 0.660 nan 8.190 nan 0.000 0.455 120 S N -0.216 115.568 115.700 0.141 0.000 2.507 120 S HA -0.206 4.264 4.470 0.000 0.000 0.235 120 S C 1.633 176.234 174.600 0.002 0.000 0.988 120 S CA 1.125 59.380 58.200 0.093 0.000 0.944 120 S CB -0.370 62.755 63.200 -0.125 0.000 0.762 120 S HN 0.737 nan 8.310 nan 0.000 0.526 121 Q N 0.127 119.931 119.800 0.008 0.000 2.360 121 Q HA 0.382 4.722 4.340 0.000 0.000 0.202 121 Q C 1.607 177.616 176.000 0.014 0.000 0.915 121 Q CA 0.018 55.819 55.803 -0.004 0.000 0.943 121 Q CB -0.115 28.615 28.738 -0.013 0.000 1.064 121 Q HN 0.521 nan 8.270 nan 0.000 0.511 122 L N -0.537 120.709 121.223 0.038 0.000 2.217 122 L HA 0.025 4.365 4.340 0.000 0.000 0.211 122 L C 0.989 177.886 176.870 0.045 0.000 1.107 122 L CA 0.761 55.624 54.840 0.038 0.000 0.783 122 L CB 0.359 42.444 42.059 0.044 0.000 0.919 122 L HN 0.058 nan 8.230 nan 0.000 0.442 123 T N -2.480 112.113 114.554 0.065 0.000 2.830 123 T HA 0.214 4.564 4.350 0.000 0.000 0.322 123 T C 0.404 175.125 174.700 0.036 0.000 1.501 123 T CA -0.031 62.103 62.100 0.057 0.000 1.036 123 T CB 1.536 70.453 68.868 0.082 0.000 1.379 123 T HN 0.100 nan 8.240 nan 0.000 0.493 124 T N -0.224 114.337 114.554 0.012 0.000 3.054 124 T HA 0.374 4.724 4.350 0.000 0.000 0.255 124 T C 0.397 175.098 174.700 0.002 0.000 1.035 124 T CA -0.184 61.903 62.100 -0.022 0.000 0.941 124 T CB -0.077 68.773 68.868 -0.030 0.000 1.026 124 T HN 0.435 nan 8.240 nan 0.000 0.533 125 K N 2.337 122.760 120.400 0.040 0.000 2.378 125 K HA 0.161 4.481 4.320 0.000 0.000 0.288 125 K C 0.803 177.460 176.600 0.096 0.000 1.057 125 K CA -0.349 55.971 56.287 0.053 0.000 0.971 125 K CB 0.864 33.397 32.500 0.054 0.000 0.975 125 K HN 0.116 nan 8.250 nan 0.000 0.475 126 E N 2.963 123.212 120.200 0.080 0.000 2.058 126 E HA -0.159 4.191 4.350 0.000 0.000 0.194 126 E C -0.903 175.809 176.600 0.186 0.000 0.997 126 E CA 1.656 58.133 56.400 0.128 0.000 0.801 126 E CB -0.942 28.808 29.700 0.083 0.000 0.746 126 E HN 0.524 nan 8.360 nan 0.000 0.450 127 P HA -0.110 nan 4.420 nan 0.000 0.215 127 P C 1.745 179.117 177.300 0.121 0.000 1.157 127 P CA 0.635 63.797 63.100 0.103 0.000 0.859 127 P CB -0.060 31.670 31.700 0.050 0.000 0.786 128 L N -1.179 120.108 121.223 0.108 0.000 2.042 128 L HA -0.191 4.149 4.340 0.000 0.000 0.210 128 L C 2.373 179.309 176.870 0.109 0.000 1.076 128 L CA 1.811 56.707 54.840 0.093 0.000 0.749 128 L CB -1.664 40.445 42.059 0.082 0.000 0.893 128 L HN -0.065 nan 8.230 nan 0.000 0.432 129 Y N -0.475 119.852 120.300 0.044 0.000 2.165 129 Y HA -0.341 4.209 4.550 0.000 0.000 0.286 129 Y C 2.758 178.682 175.900 0.040 0.000 1.155 129 Y CA 2.263 60.376 58.100 0.022 0.000 1.164 129 Y CB -0.604 37.857 38.460 0.002 0.000 0.978 129 Y HN 0.532 nan 8.280 nan 0.000 0.513 130 H N -0.290 118.744 119.070 -0.060 0.000 2.352 130 H HA -0.160 4.397 4.556 0.000 0.000 0.299 130 H C 1.930 177.161 175.328 -0.162 0.000 1.097 130 H CA 1.917 57.891 56.048 -0.124 0.000 1.311 130 H CB -0.037 29.732 29.762 0.011 0.000 1.377 130 H HN 0.320 nan 8.280 nan 0.000 0.504 131 N N 0.214 118.971 118.700 0.096 0.000 2.142 131 N HA -0.118 4.622 4.740 0.000 0.000 0.186 131 N C 2.008 177.497 175.510 -0.034 0.000 1.023 131 N CA 1.105 54.184 53.050 0.049 0.000 0.852 131 N CB -0.236 38.277 38.487 0.044 0.000 0.998 131 N HN 0.392 nan 8.380 nan 0.000 0.424 132 L N 0.400 121.556 121.223 -0.112 0.000 2.046 132 L HA -0.077 4.263 4.340 0.000 0.000 0.208 132 L C 1.996 178.757 176.870 -0.182 0.000 1.077 132 L CA 0.694 55.459 54.840 -0.125 0.000 0.747 132 L CB -0.367 41.609 42.059 -0.138 0.000 0.896 132 L HN 0.097 nan 8.230 nan 0.000 0.432 133 I N -0.080 120.245 120.570 -0.409 0.000 2.361 133 I HA -0.220 3.950 4.170 0.000 0.000 0.251 133 I C 2.505 178.559 176.117 -0.106 0.000 1.133 133 I CA 1.577 62.662 61.300 -0.358 0.000 1.413 133 I CB -1.235 36.395 38.000 -0.617 0.000 1.073 133 I HN 0.285 nan 8.210 nan 0.000 0.424 134 T N 1.270 115.771 114.554 -0.088 0.000 2.777 134 T HA -0.069 4.281 4.350 0.000 0.000 0.266 134 T C 2.080 176.799 174.700 0.031 0.000 1.040 134 T CA 1.063 63.165 62.100 0.003 0.000 1.141 134 T CB -0.146 68.763 68.868 0.068 0.000 0.868 134 T HN 0.191 nan 8.240 nan 0.000 0.444 135 I N 0.395 120.985 120.570 0.033 0.000 2.127 135 I HA -0.163 4.007 4.170 0.000 0.000 0.241 135 I C 2.078 178.236 176.117 0.068 0.000 1.075 135 I CA 1.448 62.774 61.300 0.044 0.000 1.334 135 I CB -0.368 37.659 38.000 0.044 0.000 1.040 135 I HN 0.164 nan 8.210 nan 0.000 0.405 136 F N 1.850 121.748 119.950 -0.087 0.000 2.069 136 F HA -0.335 4.192 4.527 0.000 0.000 0.298 136 F C 2.444 178.185 175.800 -0.100 0.000 1.113 136 F CA 2.156 60.099 58.000 -0.095 0.000 1.214 136 F CB -0.421 38.512 39.000 -0.112 0.000 0.978 136 F HN 0.074 nan 8.300 nan 0.000 0.474 137 N N 0.658 119.456 118.700 0.163 0.000 2.084 137 N HA -0.199 4.541 4.740 0.000 0.000 0.190 137 N C 1.784 177.251 175.510 -0.071 0.000 1.030 137 N CA 1.965 55.030 53.050 0.024 0.000 0.849 137 N CB -0.366 38.159 38.487 0.062 0.000 1.012 137 N HN 0.513 nan 8.380 nan 0.000 0.423 138 E N -0.114 120.064 120.200 -0.036 0.000 2.077 138 E HA -0.147 4.203 4.350 0.000 0.000 0.193 138 E C 1.539 178.095 176.600 -0.073 0.000 0.989 138 E CA 0.924 57.299 56.400 -0.042 0.000 0.800 138 E CB 0.025 29.717 29.700 -0.013 0.000 0.746 138 E HN 0.385 nan 8.360 nan 0.000 0.452 139 E N 0.392 120.532 120.200 -0.100 0.000 2.216 139 E HA -0.071 4.279 4.350 0.000 0.000 0.192 139 E C 2.197 178.693 176.600 -0.173 0.000 0.988 139 E CA 0.394 56.725 56.400 -0.116 0.000 0.834 139 E CB -0.011 29.627 29.700 -0.103 0.000 0.772 139 E HN 0.297 nan 8.360 nan 0.000 0.479 140 L N 0.408 121.464 121.223 -0.280 0.000 2.093 140 L HA -0.096 4.244 4.340 0.000 0.000 0.208 140 L C 2.430 179.252 176.870 -0.080 0.000 1.085 140 L CA 0.649 55.322 54.840 -0.279 0.000 0.755 140 L CB -0.240 41.492 42.059 -0.546 0.000 0.904 140 L HN 0.076 nan 8.230 nan 0.000 0.435 141 I N -0.083 120.420 120.570 -0.112 0.000 2.179 141 I HA -0.313 3.857 4.170 0.000 0.000 0.242 141 I C 2.194 178.297 176.117 -0.024 0.000 1.088 141 I CA 1.140 62.404 61.300 -0.062 0.000 1.357 141 I CB -0.303 37.658 38.000 -0.065 0.000 1.051 141 I HN 0.360 nan 8.210 nan 0.000 0.409 142 N N 0.679 119.350 118.700 -0.047 0.000 2.069 142 N HA -0.199 4.541 4.740 0.000 0.000 0.191 142 N C 1.775 177.249 175.510 -0.059 0.000 1.031 142 N CA 1.168 54.190 53.050 -0.047 0.000 0.852 142 N CB -0.665 37.795 38.487 -0.045 0.000 1.018 142 N HN 0.188 nan 8.380 nan 0.000 0.423 143 L N 1.568 122.741 121.223 -0.085 0.000 2.012 143 L HA -0.170 4.170 4.340 0.000 0.000 0.210 143 L C 2.022 178.773 176.870 -0.198 0.000 1.073 143 L CA 1.862 56.613 54.840 -0.148 0.000 0.748 143 L CB -1.048 40.881 42.059 -0.216 0.000 0.891 143 L HN 0.326 nan 8.230 nan 0.000 0.431 144 H N -0.507 118.488 119.070 -0.124 0.000 2.423 144 H HA -0.048 4.508 4.556 0.000 0.000 0.297 144 H C 2.356 177.628 175.328 -0.093 0.000 1.075 144 H CA 1.434 57.421 56.048 -0.102 0.000 1.342 144 H CB 0.148 29.843 29.762 -0.112 0.000 1.395 144 H HN 0.406 nan 8.280 nan 0.000 0.530 145 R N -0.012 120.490 120.500 0.002 0.000 2.081 145 R HA -0.078 4.262 4.340 0.000 0.000 0.235 145 R C 2.663 178.896 176.300 -0.111 0.000 1.131 145 R CA 0.980 57.048 56.100 -0.053 0.000 0.960 145 R CB -0.323 29.944 30.300 -0.055 0.000 0.856 145 R HN 0.254 nan 8.270 nan 0.000 0.436 146 G N 0.358 109.089 108.800 -0.115 0.000 2.404 146 G HA2 -0.309 3.651 3.960 0.000 0.000 0.215 146 G HA3 -0.309 3.651 3.960 0.000 0.000 0.215 146 G C 1.361 176.159 174.900 -0.171 0.000 1.174 146 G CA 0.413 45.423 45.100 -0.151 0.000 0.780 146 G HN 0.224 nan 8.290 nan 0.000 0.537 147 Q N 0.516 120.231 119.800 -0.141 0.000 2.084 147 Q HA 0.035 4.375 4.340 0.000 0.000 0.202 147 Q C 2.579 178.515 176.000 -0.108 0.000 0.978 147 Q CA 1.960 57.690 55.803 -0.121 0.000 0.844 147 Q CB -0.858 27.794 28.738 -0.144 0.000 0.898 147 Q HN 0.336 nan 8.270 nan 0.000 0.426 148 G N 0.291 109.033 108.800 -0.097 0.000 2.446 148 G HA2 -0.259 3.701 3.960 0.000 0.000 0.217 148 G HA3 -0.259 3.701 3.960 0.000 0.000 0.217 148 G C 1.261 176.075 174.900 -0.143 0.000 1.168 148 G CA 0.947 46.006 45.100 -0.068 0.000 0.771 148 G HN 0.376 nan 8.290 nan 0.000 0.551 149 L N 0.836 121.866 121.223 -0.320 0.000 2.056 149 L HA 0.032 4.372 4.340 0.000 0.000 0.207 149 L C 2.293 178.691 176.870 -0.787 0.000 1.078 149 L CA 2.008 56.434 54.840 -0.691 0.000 0.749 149 L CB -0.616 40.916 42.059 -0.878 0.000 0.901 149 L HN 0.195 nan 8.230 nan 0.000 0.433 150 D N -0.634 119.501 120.400 -0.442 0.000 2.123 150 D HA -0.203 4.437 4.640 0.000 0.000 0.196 150 D C 2.255 178.555 176.300 0.000 0.000 0.992 150 D CA 1.472 55.379 54.000 -0.154 0.000 0.833 150 D CB -0.027 40.735 40.800 -0.063 0.000 0.954 150 D HN 0.404 nan 8.370 nan 0.000 0.455 151 I N -0.630 119.928 120.570 -0.019 0.000 2.252 151 I HA -0.235 3.935 4.170 0.000 0.000 0.245 151 I C 2.105 178.290 176.117 0.114 0.000 1.102 151 I CA 0.713 62.041 61.300 0.046 0.000 1.385 151 I CB -0.314 37.705 38.000 0.032 0.000 1.064 151 I HN 0.086 nan 8.210 nan 0.000 0.414 152 Y N 0.897 121.198 120.300 0.002 0.000 2.145 152 Y HA -0.291 4.259 4.550 0.000 0.000 0.286 152 Y C 2.327 178.421 175.900 0.324 0.000 1.145 152 Y CA 1.727 59.924 58.100 0.163 0.000 1.148 152 Y CB -0.164 38.255 38.460 -0.068 0.000 0.981 152 Y HN 0.105 nan 8.280 nan 0.000 0.507 153 W N 0.775 122.310 121.300 0.392 0.000 2.358 153 W HA -0.161 4.499 4.660 -0.000 0.000 0.303 153 W C 2.705 179.319 176.519 0.159 0.000 1.208 153 W CA 1.605 59.120 57.345 0.284 0.000 1.274 153 W CB -1.134 28.447 29.460 0.200 0.000 1.138 153 W HN 0.158 nan 8.180 nan 0.000 0.515 154 R N 0.499 121.209 120.500 0.350 0.000 2.075 154 R HA -0.135 4.206 4.340 0.000 0.000 0.232 154 R C 1.376 177.723 176.300 0.079 0.000 1.126 154 R CA 1.960 58.170 56.100 0.184 0.000 0.963 154 R CB -0.399 29.978 30.300 0.128 0.000 0.858 154 R HN -0.086 nan 8.270 nan 0.000 0.435 155 D N -0.791 119.623 120.400 0.024 0.000 2.347 155 D HA -0.040 4.600 4.640 0.000 0.000 0.213 155 D C 0.760 176.854 176.300 -0.344 0.000 0.985 155 D CA 0.760 54.665 54.000 -0.159 0.000 0.879 155 D CB 0.156 40.827 40.800 -0.215 0.000 0.919 155 D HN 0.234 nan 8.370 nan 0.000 0.526 156 F N -0.008 119.830 119.950 -0.187 0.000 2.695 156 F HA 0.203 4.730 4.527 0.001 0.000 0.303 156 F C 0.727 176.511 175.800 -0.027 0.000 1.091 156 F CA -0.670 57.223 58.000 -0.178 0.000 1.300 156 F CB 0.290 39.063 39.000 -0.379 0.000 1.071 156 F HN -0.163 nan 8.300 nan 0.000 0.578 157 L N 3.298 124.609 121.223 0.148 0.000 2.543 157 L HA 0.024 4.364 4.340 0.000 0.000 0.285 157 L C -1.759 175.147 176.870 0.059 0.000 1.236 157 L CA -0.760 54.146 54.840 0.109 0.000 0.871 157 L CB 0.231 42.332 42.059 0.070 0.000 1.121 157 L HN -0.135 nan 8.230 nan 0.000 0.501 158 P HA 0.082 nan 4.420 nan 0.000 0.243 158 P C 0.431 177.789 177.300 0.096 0.000 1.672 158 P CA -0.104 63.035 63.100 0.064 0.000 1.000 158 P CB 0.311 32.034 31.700 0.038 0.000 1.562 159 E N 0.639 120.930 120.200 0.150 0.000 2.051 159 E HA -0.064 4.286 4.350 0.000 0.000 0.192 159 E C 0.078 176.764 176.600 0.143 0.000 0.991 159 E CA 0.912 57.414 56.400 0.169 0.000 0.799 159 E CB 0.081 29.937 29.700 0.260 0.000 0.748 159 E HN 0.274 nan 8.360 nan 0.000 0.449 160 I N 1.504 122.171 120.570 0.162 0.000 2.447 160 I HA 0.305 4.475 4.170 0.000 0.000 0.287 160 I C -0.694 175.388 176.117 -0.058 0.000 1.023 160 I CA -0.587 60.756 61.300 0.073 0.000 1.083 160 I CB 2.114 40.212 38.000 0.164 0.000 1.245 160 I HN -0.015 nan 8.210 nan 0.000 0.434 161 I N 8.019 128.521 120.570 -0.114 0.000 2.328 161 I HA 0.319 4.489 4.170 0.000 0.000 0.287 161 I C -2.023 173.897 176.117 -0.329 0.000 1.012 161 I CA -1.819 59.371 61.300 -0.183 0.000 1.195 161 I CB 1.518 39.476 38.000 -0.070 0.000 1.350 161 I HN 0.266 nan 8.210 nan 0.000 0.464 162 P HA 0.117 nan 4.420 nan 0.000 0.272 162 P C -0.194 176.885 177.300 -0.369 0.000 1.223 162 P CA -0.147 62.534 63.100 -0.697 0.000 0.784 162 P CB 0.566 31.470 31.700 -1.326 0.000 0.923 163 T N -2.023 112.378 114.554 -0.255 0.000 2.881 163 T HA 0.125 4.475 4.350 0.000 0.000 0.278 163 T C 1.280 175.911 174.700 -0.116 0.000 0.982 163 T CA -0.516 61.488 62.100 -0.160 0.000 0.989 163 T CB 0.904 69.717 68.868 -0.091 0.000 1.058 163 T HN 0.489 nan 8.240 nan 0.000 0.529 164 Q N -0.033 119.699 119.800 -0.113 0.000 2.135 164 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 164 Q C 2.121 178.199 176.000 0.130 0.000 0.981 164 Q CA 2.046 57.810 55.803 -0.064 0.000 0.856 164 Q CB -0.154 28.530 28.738 -0.089 0.000 0.902 164 Q HN 0.923 nan 8.270 nan 0.000 0.425 165 E N -0.213 120.049 120.200 0.103 0.000 2.110 165 E HA -0.209 4.141 4.350 0.000 0.000 0.193 165 E C 1.963 178.662 176.600 0.164 0.000 0.988 165 E CA 1.215 57.701 56.400 0.143 0.000 0.804 165 E CB -0.072 29.686 29.700 0.098 0.000 0.745 165 E HN 0.449 nan 8.360 nan 0.000 0.458 166 M N -0.324 119.351 119.600 0.126 0.000 2.132 166 M HA -0.137 4.343 4.480 0.000 0.000 0.263 166 M C 2.213 178.730 176.300 0.361 0.000 1.065 166 M CA 1.498 56.915 55.300 0.195 0.000 1.122 166 M CB -0.383 32.245 32.600 0.046 0.000 1.365 166 M HN 0.248 nan 8.290 nan 0.000 0.411 167 Y N 1.214 121.605 120.300 0.152 0.000 2.181 167 Y HA -0.223 4.327 4.550 -0.000 0.000 0.288 167 Y C 1.862 177.925 175.900 0.272 0.000 1.146 167 Y CA 1.642 59.907 58.100 0.275 0.000 1.164 167 Y CB -0.183 38.358 38.460 0.135 0.000 0.982 167 Y HN 0.075 nan 8.280 nan 0.000 0.515 168 L N 0.300 121.765 121.223 0.404 0.000 2.093 168 L HA -0.231 4.109 4.340 0.000 0.000 0.208 168 L C 2.056 178.996 176.870 0.115 0.000 1.085 168 L CA 1.151 56.151 54.840 0.267 0.000 0.755 168 L CB -0.613 41.637 42.059 0.318 0.000 0.904 168 L HN 0.289 nan 8.230 nan 0.000 0.435 169 N N -0.280 118.502 118.700 0.135 0.000 2.188 169 N HA -0.182 4.558 4.740 0.000 0.000 0.184 169 N C 1.824 177.355 175.510 0.035 0.000 1.018 169 N CA 1.082 54.185 53.050 0.087 0.000 0.858 169 N CB -0.241 38.311 38.487 0.109 0.000 0.989 169 N HN 0.244 nan 8.380 nan 0.000 0.426 170 M N 0.799 120.428 119.600 0.048 0.000 2.117 170 M HA -0.074 4.406 4.480 0.000 0.000 0.262 170 M C 1.515 177.739 176.300 -0.127 0.000 1.065 170 M CA 1.223 56.479 55.300 -0.074 0.000 1.114 170 M CB -0.398 32.148 32.600 -0.090 0.000 1.361 170 M HN -0.115 nan 8.290 nan 0.000 0.408 171 V N 0.788 120.596 119.914 -0.177 0.000 2.358 171 V HA -0.280 3.840 4.120 0.000 0.000 0.246 171 V C 2.703 178.764 176.094 -0.055 0.000 1.047 171 V CA 1.338 63.547 62.300 -0.151 0.000 1.035 171 V CB -0.662 31.039 31.823 -0.204 0.000 0.658 171 V HN 0.453 nan 8.190 nan 0.000 0.452 172 M N -0.139 119.442 119.600 -0.031 0.000 2.202 172 M HA -0.172 4.308 4.480 0.000 0.000 0.262 172 M C 2.008 178.298 176.300 -0.017 0.000 1.063 172 M CA 1.619 56.911 55.300 -0.014 0.000 1.097 172 M CB -1.236 31.365 32.600 0.003 0.000 1.382 172 M HN 0.474 nan 8.290 nan 0.000 0.413 173 N N -0.083 118.596 118.700 -0.034 0.000 2.182 173 N HA -0.110 4.630 4.740 0.000 0.000 0.186 173 N C 1.726 177.205 175.510 -0.051 0.000 1.036 173 N CA 0.989 54.013 53.050 -0.044 0.000 0.850 173 N CB -0.208 38.242 38.487 -0.063 0.000 1.010 173 N HN 0.359 nan 8.380 nan 0.000 0.432 174 K N 0.554 120.915 120.400 -0.065 0.000 2.009 174 K HA -0.078 4.242 4.320 0.000 0.000 0.210 174 K C 1.571 178.163 176.600 -0.014 0.000 1.049 174 K CA 1.783 58.032 56.287 -0.063 0.000 0.929 174 K CB 0.001 32.459 32.500 -0.071 0.000 0.714 174 K HN 0.095 nan 8.250 nan 0.000 0.440 175 T N -0.902 113.671 114.554 0.032 0.000 3.033 175 T HA 0.071 4.421 4.350 0.000 0.000 0.248 175 T C 1.737 176.549 174.700 0.187 0.000 1.040 175 T CA 0.577 62.751 62.100 0.125 0.000 1.133 175 T CB 0.090 69.064 68.868 0.177 0.000 0.895 175 T HN 0.454 nan 8.240 nan 0.000 0.465 176 G N 1.387 110.243 108.800 0.093 0.000 2.462 176 G HA2 -0.056 3.905 3.960 0.000 0.000 0.220 176 G HA3 -0.056 3.905 3.960 0.000 0.000 0.220 176 G C 1.650 176.607 174.900 0.095 0.000 1.121 176 G CA 0.941 46.095 45.100 0.090 0.000 0.758 176 G HN 0.541 nan 8.290 nan 0.000 0.559 177 G N 1.169 109.988 108.800 0.032 0.000 2.514 177 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 177 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 177 G C 1.722 176.600 174.900 -0.037 0.000 1.198 177 G CA 0.881 45.969 45.100 -0.021 0.000 0.780 177 G HN 0.425 nan 8.290 nan 0.000 0.565 178 L N -0.905 120.277 121.223 -0.068 0.000 2.291 178 L HA 0.129 4.469 4.340 0.000 0.000 0.214 178 L C 2.678 179.446 176.870 -0.170 0.000 1.120 178 L CA 0.198 54.951 54.840 -0.145 0.000 0.799 178 L CB -0.322 41.611 42.059 -0.210 0.000 0.925 178 L HN 0.117 nan 8.230 nan 0.000 0.446 179 F N 0.414 120.307 119.950 -0.095 0.000 2.113 179 F HA -0.142 4.385 4.527 -0.000 0.000 0.297 179 F C 2.778 178.550 175.800 -0.047 0.000 1.103 179 F CA 1.368 59.318 58.000 -0.085 0.000 1.248 179 F CB -0.296 38.644 39.000 -0.100 0.000 0.999 179 F HN -0.118 nan 8.300 nan 0.000 0.475 180 R N -0.348 120.234 120.500 0.138 0.000 2.092 180 R HA -0.150 4.190 4.340 0.000 0.000 0.231 180 R C 2.100 178.423 176.300 0.040 0.000 1.119 180 R CA 1.041 57.188 56.100 0.079 0.000 0.970 180 R CB -0.777 29.555 30.300 0.053 0.000 0.864 180 R HN 0.206 nan 8.270 nan 0.000 0.440 181 L N 1.037 122.261 121.223 0.002 0.000 1.989 181 L HA -0.167 4.173 4.340 0.000 0.000 0.211 181 L C 1.771 178.646 176.870 0.008 0.000 1.071 181 L CA 2.060 56.893 54.840 -0.011 0.000 0.749 181 L CB -1.218 40.803 42.059 -0.064 0.000 0.890 181 L HN 0.091 nan 8.230 nan 0.000 0.431 182 T N 0.249 114.796 114.554 -0.012 0.000 2.652 182 T HA -0.211 4.139 4.350 0.000 0.000 0.267 182 T C 1.882 176.594 174.700 0.020 0.000 1.039 182 T CA 1.863 63.957 62.100 -0.009 0.000 1.153 182 T CB -0.497 68.339 68.868 -0.054 0.000 0.863 182 T HN 0.335 nan 8.240 nan 0.000 0.428 183 L N 0.984 122.234 121.223 0.045 0.000 2.056 183 L HA 0.024 4.364 4.340 0.000 0.000 0.207 183 L C 2.479 179.378 176.870 0.048 0.000 1.078 183 L CA 1.655 56.532 54.840 0.062 0.000 0.749 183 L CB -0.381 41.742 42.059 0.107 0.000 0.901 183 L HN 0.068 nan 8.230 nan 0.000 0.433 184 R N -0.928 119.602 120.500 0.050 0.000 2.092 184 R HA -0.086 4.254 4.340 0.000 0.000 0.231 184 R C 2.259 178.580 176.300 0.036 0.000 1.119 184 R CA 1.475 57.603 56.100 0.048 0.000 0.970 184 R CB -0.449 29.878 30.300 0.046 0.000 0.864 184 R HN 0.379 nan 8.270 nan 0.000 0.440 185 L N 0.174 121.416 121.223 0.032 0.000 2.017 185 L HA -0.200 4.140 4.340 0.000 0.000 0.208 185 L C 2.525 179.403 176.870 0.013 0.000 1.073 185 L CA 1.474 56.330 54.840 0.026 0.000 0.745 185 L CB -0.324 41.754 42.059 0.032 0.000 0.894 185 L HN 0.245 nan 8.230 nan 0.000 0.432 186 M N -0.812 118.790 119.600 0.004 0.000 2.117 186 M HA -0.211 4.269 4.480 0.000 0.000 0.262 186 M C 2.095 178.362 176.300 -0.054 0.000 1.065 186 M CA 1.706 56.993 55.300 -0.022 0.000 1.114 186 M CB -0.402 32.184 32.600 -0.023 0.000 1.361 186 M HN 0.202 nan 8.290 nan 0.000 0.408 187 E N 0.315 120.492 120.200 -0.039 0.000 2.204 187 E HA -0.128 4.222 4.350 0.000 0.000 0.194 187 E C 2.032 178.645 176.600 0.021 0.000 0.989 187 E CA 1.108 57.478 56.400 -0.050 0.000 0.824 187 E CB -0.106 29.622 29.700 0.046 0.000 0.756 187 E HN 0.512 nan 8.360 nan 0.000 0.477 188 A N 0.737 123.576 122.820 0.030 0.000 2.016 188 A HA -0.037 4.283 4.320 0.000 0.000 0.217 188 A C 2.022 179.628 177.584 0.036 0.000 1.162 188 A CA 0.677 52.741 52.037 0.044 0.000 0.662 188 A CB -0.174 18.848 19.000 0.037 0.000 0.812 188 A HN 0.116 nan 8.150 nan 0.000 0.450 189 L N -0.480 120.752 121.223 0.015 0.000 2.529 189 L HA 0.093 4.433 4.340 0.000 0.000 0.223 189 L C 1.283 178.156 176.870 0.004 0.000 1.113 189 L CA -0.035 54.813 54.840 0.014 0.000 0.861 189 L CB -0.078 41.985 42.059 0.007 0.000 1.012 189 L HN 0.285 nan 8.230 nan 0.000 0.461 190 S N 1.748 117.435 115.700 -0.023 0.000 2.626 190 S HA 0.015 4.485 4.470 0.000 0.000 0.303 190 S C -1.129 173.490 174.600 0.032 0.000 1.256 190 S CA -0.891 57.281 58.200 -0.046 0.000 1.069 190 S CB 0.509 63.586 63.200 -0.205 0.000 0.807 190 S HN 0.118 nan 8.310 nan 0.000 0.500 191 P HA 0.182 nan 4.420 nan 0.000 0.261 191 P C 0.055 177.392 177.300 0.061 0.000 1.268 191 P CA -0.135 62.989 63.100 0.041 0.000 0.833 191 P CB 0.303 32.017 31.700 0.023 0.000 1.231 196 G N 2.053 110.746 108.800 -0.178 0.000 2.297 196 G HA2 -0.108 3.852 3.960 0.000 0.000 0.209 196 G HA3 -0.108 3.852 3.960 0.000 0.000 0.209 196 G C -0.595 174.242 174.900 -0.105 0.000 1.267 196 G CA -0.378 44.642 45.100 -0.134 0.000 1.127 196 G HN 0.787 nan 8.290 nan 0.000 0.498 197 H N -0.062 119.016 119.070 0.013 0.000 2.707 197 H HA 0.630 5.186 4.556 -0.000 0.000 0.359 197 H C 0.762 176.140 175.328 0.082 0.000 1.113 197 H CA 0.465 56.532 56.048 0.031 0.000 1.422 197 H CB 1.051 30.830 29.762 0.028 0.000 1.443 197 H HN 0.759 nan 8.280 nan 0.000 0.591 198 S N 1.589 117.424 115.700 0.225 0.000 2.563 198 S HA -0.004 4.466 4.470 0.000 0.000 0.284 198 S C 1.162 175.932 174.600 0.283 0.000 1.331 198 S CA -0.709 57.615 58.200 0.206 0.000 1.047 198 S CB -0.004 63.301 63.200 0.174 0.000 0.859 198 S HN 0.622 nan 8.310 nan 0.000 0.514 199 L N 4.938 126.289 121.223 0.214 0.000 2.685 199 L HA 0.139 4.479 4.340 0.000 0.000 0.233 199 L C 1.626 178.662 176.870 0.277 0.000 1.173 199 L CA -0.170 54.832 54.840 0.270 0.000 0.961 199 L CB -0.163 42.019 42.059 0.204 0.000 1.217 199 L HN 0.552 nan 8.230 nan 0.000 0.478 200 V N 0.973 121.012 119.914 0.209 0.000 2.343 200 V HA -0.153 3.967 4.120 0.000 0.000 0.247 200 V C -0.129 176.047 176.094 0.136 0.000 1.051 200 V CA 1.930 64.322 62.300 0.153 0.000 1.036 200 V CB -1.013 30.879 31.823 0.115 0.000 0.654 200 V HN 0.379 nan 8.190 nan 0.000 0.451 201 P HA -0.187 nan 4.420 nan 0.000 0.215 201 P C 1.748 179.087 177.300 0.066 0.000 1.157 201 P CA 1.430 64.600 63.100 0.118 0.000 0.868 201 P CB -0.144 31.680 31.700 0.207 0.000 0.788 202 F N -0.044 119.929 119.950 0.039 0.000 2.126 202 F HA -0.193 4.335 4.527 0.000 0.000 0.299 202 F C 1.944 177.712 175.800 -0.053 0.000 1.096 202 F CA 1.385 59.378 58.000 -0.011 0.000 1.255 202 F CB -0.912 38.150 39.000 0.103 0.000 0.997 202 F HN -0.232 nan 8.300 nan 0.000 0.479 203 I N 0.830 121.367 120.570 -0.054 0.000 2.439 203 I HA -0.241 3.929 4.170 0.000 0.000 0.251 203 I C 1.965 177.909 176.117 -0.288 0.000 1.139 203 I CA 1.364 62.543 61.300 -0.201 0.000 1.438 203 I CB -0.846 37.207 38.000 0.090 0.000 1.085 203 I HN 0.203 nan 8.210 nan 0.000 0.427 204 N N -0.326 118.270 118.700 -0.173 0.000 2.120 204 N HA -0.208 4.532 4.740 0.000 0.000 0.188 204 N C 1.744 177.092 175.510 -0.270 0.000 1.024 204 N CA 0.978 53.926 53.050 -0.170 0.000 0.852 204 N CB -0.159 38.276 38.487 -0.085 0.000 1.003 204 N HN 0.183 nan 8.380 nan 0.000 0.424 205 L N 0.868 121.894 121.223 -0.328 0.000 2.083 205 L HA -0.039 4.301 4.340 0.000 0.000 0.209 205 L C 1.847 178.454 176.870 -0.439 0.000 1.083 205 L CA 1.228 55.850 54.840 -0.362 0.000 0.752 205 L CB -0.635 41.177 42.059 -0.411 0.000 0.899 205 L HN 0.161 nan 8.230 nan 0.000 0.433 206 L N -0.324 120.518 121.223 -0.636 0.000 2.017 206 L HA -0.079 4.261 4.340 0.000 0.000 0.208 206 L C 2.417 178.851 176.870 -0.727 0.000 1.073 206 L CA 2.097 56.525 54.840 -0.687 0.000 0.745 206 L CB -1.418 40.140 42.059 -0.834 0.000 0.894 206 L HN 0.347 nan 8.230 nan 0.000 0.432 207 G N -0.765 107.480 108.800 -0.926 0.000 2.418 207 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 207 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 207 G C 1.650 176.410 174.900 -0.234 0.000 1.158 207 G CA 1.111 45.741 45.100 -0.784 0.000 0.771 207 G HN 0.437 nan 8.290 nan 0.000 0.545 208 I N 0.455 120.908 120.570 -0.196 0.000 2.179 208 I HA -0.134 4.036 4.170 0.000 0.000 0.242 208 I C 2.672 178.746 176.117 -0.072 0.000 1.088 208 I CA 0.809 62.068 61.300 -0.068 0.000 1.357 208 I CB -0.223 37.749 38.000 -0.045 0.000 1.051 208 I HN 0.132 nan 8.210 nan 0.000 0.409 209 I N -0.147 120.338 120.570 -0.143 0.000 2.163 209 I HA -0.368 3.802 4.170 0.000 0.000 0.243 209 I C 2.661 178.704 176.117 -0.124 0.000 1.085 209 I CA 1.788 63.001 61.300 -0.145 0.000 1.347 209 I CB -0.514 37.381 38.000 -0.175 0.000 1.044 209 I HN 0.240 nan 8.210 nan 0.000 0.408 210 Y N 1.492 121.690 120.300 -0.171 0.000 2.165 210 Y HA -0.365 4.185 4.550 0.000 0.000 0.286 210 Y C 2.639 178.535 175.900 -0.006 0.000 1.155 210 Y CA 2.146 60.202 58.100 -0.074 0.000 1.164 210 Y CB -0.222 38.218 38.460 -0.033 0.000 0.978 210 Y HN 0.146 nan 8.280 nan 0.000 0.513 211 Q N 0.520 120.336 119.800 0.027 0.000 2.137 211 Q HA -0.067 4.273 4.340 0.000 0.000 0.198 211 Q C 2.035 178.041 176.000 0.010 0.000 0.960 211 Q CA 2.006 57.842 55.803 0.055 0.000 0.847 211 Q CB -0.400 28.450 28.738 0.187 0.000 0.915 211 Q HN 0.687 nan 8.270 nan 0.000 0.448 212 I N -0.202 120.351 120.570 -0.028 0.000 2.315 212 I HA -0.251 3.919 4.170 0.000 0.000 0.248 212 I C 2.516 178.565 176.117 -0.112 0.000 1.117 212 I CA 1.188 62.413 61.300 -0.124 0.000 1.404 212 I CB -0.286 37.470 38.000 -0.407 0.000 1.071 212 I HN 0.193 nan 8.210 nan 0.000 0.419 213 R N 0.948 121.348 120.500 -0.167 0.000 2.081 213 R HA -0.239 4.101 4.340 0.000 0.000 0.235 213 R C 2.030 178.276 176.300 -0.091 0.000 1.131 213 R CA 2.128 58.151 56.100 -0.128 0.000 0.960 213 R CB -0.231 29.951 30.300 -0.198 0.000 0.856 213 R HN 0.294 nan 8.270 nan 0.000 0.436 214 D N 0.348 120.609 120.400 -0.231 0.000 2.092 214 D HA -0.182 4.458 4.640 0.000 0.000 0.193 214 D C 1.204 177.494 176.300 -0.016 0.000 0.994 214 D CA 1.793 55.684 54.000 -0.182 0.000 0.828 214 D CB -0.210 40.429 40.800 -0.267 0.000 0.963 214 D HN 0.191 nan 8.370 nan 0.000 0.450 215 D N -1.142 119.285 120.400 0.046 0.000 2.117 215 D HA -0.171 4.470 4.640 0.000 0.000 0.197 215 D C 1.775 178.141 176.300 0.111 0.000 0.987 215 D CA 0.786 54.851 54.000 0.108 0.000 0.829 215 D CB -0.597 40.316 40.800 0.189 0.000 0.961 215 D HN 0.372 nan 8.370 nan 0.000 0.460 216 Y N 1.256 121.545 120.300 -0.018 0.000 2.133 216 Y HA -0.102 4.448 4.550 0.001 0.000 0.287 216 Y C 2.138 178.026 175.900 -0.021 0.000 1.134 216 Y CA 1.310 59.398 58.100 -0.020 0.000 1.133 216 Y CB -0.414 38.012 38.460 -0.057 0.000 0.987 216 Y HN -0.102 nan 8.280 nan 0.000 0.502 217 L N 0.555 121.777 121.223 -0.003 0.000 2.131 217 L HA -0.250 4.090 4.340 0.000 0.000 0.210 217 L C 2.517 179.337 176.870 -0.084 0.000 1.092 217 L CA 1.447 56.231 54.840 -0.093 0.000 0.759 217 L CB -0.751 41.306 42.059 -0.003 0.000 0.903 217 L HN 0.421 nan 8.230 nan 0.000 0.435 218 N N 0.789 119.467 118.700 -0.036 0.000 2.104 218 N HA -0.201 4.539 4.740 0.000 0.000 0.190 218 N C 1.866 177.363 175.510 -0.022 0.000 1.024 218 N CA 1.489 54.535 53.050 -0.006 0.000 0.853 218 N CB 0.077 38.570 38.487 0.009 0.000 1.008 218 N HN 0.339 nan 8.380 nan 0.000 0.424 219 L N 0.229 121.406 121.223 -0.076 0.000 2.127 219 L HA -0.027 4.313 4.340 0.000 0.000 0.203 219 L C 2.519 179.331 176.870 -0.096 0.000 1.080 219 L CA 0.648 55.447 54.840 -0.070 0.000 0.768 219 L CB -0.369 41.633 42.059 -0.094 0.000 0.924 219 L HN 0.027 nan 8.230 nan 0.000 0.444 220 K N 0.600 120.828 120.400 -0.287 0.000 2.097 220 K HA -0.163 4.157 4.320 0.000 0.000 0.206 220 K C 1.653 178.162 176.600 -0.152 0.000 1.049 220 K CA 1.419 57.508 56.287 -0.330 0.000 0.933 220 K CB -0.184 31.908 32.500 -0.680 0.000 0.717 220 K HN 0.148 nan 8.250 nan 0.000 0.442 221 D N -0.557 119.790 120.400 -0.087 0.000 2.117 221 D HA -0.163 4.477 4.640 0.000 0.000 0.197 221 D C 1.653 177.964 176.300 0.019 0.000 0.987 221 D CA 0.933 54.919 54.000 -0.023 0.000 0.829 221 D CB -0.277 40.536 40.800 0.022 0.000 0.961 221 D HN 0.187 nan 8.370 nan 0.000 0.460 222 F N 1.380 121.272 119.950 -0.098 0.000 2.134 222 F HA -0.079 4.447 4.527 -0.001 0.000 0.299 222 F C 1.388 177.126 175.800 -0.104 0.000 1.097 222 F CA 1.014 58.954 58.000 -0.100 0.000 1.264 222 F CB -0.101 38.857 39.000 -0.071 0.000 1.001 222 F HN -0.128 nan 8.300 nan 0.000 0.479 231 A N 1.106 123.806 122.820 -0.200 0.000 2.560 231 A HA -0.278 4.042 4.320 0.000 0.000 0.299 231 A C 1.552 179.023 177.584 -0.187 0.000 1.484 231 A CA 1.074 52.942 52.037 -0.282 0.000 0.749 231 A CB -1.500 17.129 19.000 -0.617 0.000 1.072 231 A HN 0.377 nan 8.150 nan 0.000 0.426 232 E N 0.184 120.350 120.200 -0.057 0.000 2.209 232 E HA -0.174 4.176 4.350 0.000 0.000 0.196 232 E C 1.279 177.854 176.600 -0.043 0.000 0.993 232 E CA 1.420 57.792 56.400 -0.047 0.000 0.819 232 E CB -0.120 29.558 29.700 -0.037 0.000 0.745 232 E HN 0.790 nan 8.360 nan 0.000 0.477 233 D N 0.021 120.403 120.400 -0.030 0.000 2.221 233 D HA -0.135 4.505 4.640 0.000 0.000 0.204 233 D C 1.972 178.259 176.300 -0.021 0.000 0.982 233 D CA 0.595 54.591 54.000 -0.007 0.000 0.857 233 D CB -0.149 40.660 40.800 0.014 0.000 0.934 233 D HN 0.302 nan 8.370 nan 0.000 0.475 234 I N 0.447 120.982 120.570 -0.058 0.000 2.286 234 I HA -0.205 3.965 4.170 0.000 0.000 0.245 234 I C 2.167 178.256 176.117 -0.048 0.000 1.104 234 I CA 0.964 62.228 61.300 -0.059 0.000 1.397 234 I CB -0.336 37.605 38.000 -0.098 0.000 1.072 234 I HN -0.050 nan 8.210 nan 0.000 0.417 235 T N -0.029 114.491 114.554 -0.057 0.000 2.759 235 T HA -0.249 4.101 4.350 0.000 0.000 0.269 235 T C 1.782 176.468 174.700 -0.023 0.000 1.042 235 T CA 1.533 63.609 62.100 -0.040 0.000 1.140 235 T CB -0.256 68.589 68.868 -0.040 0.000 0.864 235 T HN 0.430 nan 8.240 nan 0.000 0.455 236 E N 0.435 120.625 120.200 -0.016 0.000 2.150 236 E HA -0.009 4.341 4.350 0.000 0.000 0.193 236 E C 1.556 178.159 176.600 0.005 0.000 0.985 236 E CA 0.692 57.090 56.400 -0.002 0.000 0.814 236 E CB -0.242 29.464 29.700 0.010 0.000 0.752 236 E HN 0.534 nan 8.360 nan 0.000 0.466 237 G N 1.845 110.648 108.800 0.004 0.000 2.136 237 G HA2 -0.326 3.634 3.960 0.000 0.000 0.242 237 G HA3 -0.326 3.634 3.960 0.000 0.000 0.242 237 G C 0.114 175.039 174.900 0.042 0.000 0.989 237 G CA 0.446 45.553 45.100 0.011 0.000 0.682 237 G HN 0.317 nan 8.290 nan 0.000 0.522 238 K N 0.323 120.756 120.400 0.055 0.000 2.448 238 K HA 0.300 4.620 4.320 0.000 0.000 0.278 238 K C 0.765 177.439 176.600 0.123 0.000 1.009 238 K CA -0.604 55.745 56.287 0.102 0.000 0.995 238 K CB 0.066 32.625 32.500 0.099 0.000 0.917 238 K HN 0.016 nan 8.250 nan 0.000 0.481 239 L N 5.211 126.552 121.223 0.196 0.000 2.423 239 L HA 0.052 4.392 4.340 0.000 0.000 0.249 239 L C 0.477 177.504 176.870 0.261 0.000 1.276 239 L CA 0.408 55.362 54.840 0.190 0.000 1.199 239 L CB -1.142 41.070 42.059 0.255 0.000 1.407 239 L HN 0.671 nan 8.230 nan 0.000 0.410 240 S N -0.374 115.433 115.700 0.178 0.000 2.614 240 S HA 0.136 4.606 4.470 0.000 0.000 0.265 240 S C 1.228 175.849 174.600 0.036 0.000 1.303 240 S CA -0.437 57.891 58.200 0.214 0.000 1.000 240 S CB 0.823 64.111 63.200 0.146 0.000 0.935 240 S HN 0.376 nan 8.310 nan 0.000 0.551 241 F N 2.446 122.254 119.950 -0.237 0.000 2.120 241 F HA 0.061 4.587 4.527 -0.000 0.000 0.300 241 F C -1.113 174.526 175.800 -0.269 0.000 1.095 241 F CA 1.476 59.116 58.000 -0.600 0.000 1.249 241 F CB -1.295 37.373 39.000 -0.553 0.000 0.995 241 F HN 0.482 nan 8.300 nan 0.000 0.480 242 P HA -0.148 nan 4.420 nan 0.000 0.219 242 P C 1.983 179.241 177.300 -0.071 0.000 1.150 242 P CA 1.257 64.375 63.100 0.030 0.000 0.814 242 P CB -0.045 31.718 31.700 0.105 0.000 0.787 243 I N -1.084 119.438 120.570 -0.079 0.000 2.252 243 I HA -0.133 4.037 4.170 0.000 0.000 0.245 243 I C 2.196 178.220 176.117 -0.157 0.000 1.102 243 I CA 1.365 62.611 61.300 -0.090 0.000 1.385 243 I CB -1.197 36.776 38.000 -0.045 0.000 1.064 243 I HN -0.128 nan 8.210 nan 0.000 0.414 244 V N 0.694 120.467 119.914 -0.235 0.000 2.358 244 V HA -0.286 3.834 4.120 0.000 0.000 0.246 244 V C 2.624 178.502 176.094 -0.360 0.000 1.047 244 V CA 1.889 64.007 62.300 -0.303 0.000 1.035 244 V CB -0.951 30.631 31.823 -0.402 0.000 0.658 244 V HN 0.490 nan 8.190 nan 0.000 0.452 245 H N 0.713 119.464 119.070 -0.531 0.000 2.319 245 H HA -0.167 4.389 4.556 -0.000 0.000 0.299 245 H C 2.226 177.381 175.328 -0.288 0.000 1.092 245 H CA 2.069 57.804 56.048 -0.521 0.000 1.302 245 H CB 0.041 29.401 29.762 -0.671 0.000 1.373 245 H HN 0.387 nan 8.280 nan 0.000 0.497 246 A N 1.178 123.854 122.820 -0.241 0.000 1.933 246 A HA -0.079 4.241 4.320 0.000 0.000 0.218 246 A C 2.870 180.392 177.584 -0.103 0.000 1.175 246 A CA 1.205 53.141 52.037 -0.168 0.000 0.628 246 A CB -0.784 18.167 19.000 -0.082 0.000 0.814 246 A HN 0.428 nan 8.150 nan 0.000 0.444 247 L N -0.338 120.813 121.223 -0.120 0.000 2.093 247 L HA -0.149 4.191 4.340 0.000 0.000 0.208 247 L C 2.251 179.149 176.870 0.047 0.000 1.085 247 L CA 1.033 55.851 54.840 -0.036 0.000 0.755 247 L CB -0.493 41.498 42.059 -0.114 0.000 0.904 247 L HN 0.403 nan 8.230 nan 0.000 0.435 248 N N -0.402 118.231 118.700 -0.111 0.000 2.270 248 N HA -0.158 4.582 4.740 0.000 0.000 0.181 248 N C 1.793 177.214 175.510 -0.148 0.000 1.016 248 N CA 1.095 54.062 53.050 -0.139 0.000 0.870 248 N CB -0.077 38.283 38.487 -0.211 0.000 0.979 248 N HN 0.231 nan 8.380 nan 0.000 0.431 249 F N 2.415 122.137 119.950 -0.380 0.000 2.113 249 F HA -0.185 4.342 4.527 0.000 0.000 0.297 249 F C 2.638 178.333 175.800 -0.175 0.000 1.103 249 F CA 1.782 59.572 58.000 -0.351 0.000 1.248 249 F CB -0.584 38.113 39.000 -0.505 0.000 0.999 249 F HN 0.021 nan 8.300 nan 0.000 0.475 250 T N -1.727 112.938 114.554 0.184 0.000 2.833 250 T HA -0.226 4.124 4.350 0.000 0.000 0.269 250 T C 1.960 176.622 174.700 -0.064 0.000 1.054 250 T CA 1.537 63.706 62.100 0.116 0.000 1.135 250 T CB -0.539 68.459 68.868 0.218 0.000 0.869 250 T HN 0.359 nan 8.240 nan 0.000 0.466 251 K N 0.971 121.307 120.400 -0.107 0.000 2.025 251 K HA -0.067 4.253 4.320 0.000 0.000 0.207 251 K C 2.403 178.866 176.600 -0.228 0.000 1.049 251 K CA 1.564 57.690 56.287 -0.269 0.000 0.933 251 K CB -0.556 31.774 32.500 -0.283 0.000 0.714 251 K HN 0.285 nan 8.250 nan 0.000 0.438 252 T N 1.245 115.657 114.554 -0.237 0.000 2.788 252 T HA -0.055 4.295 4.350 0.000 0.000 0.268 252 T C 1.340 175.876 174.700 -0.273 0.000 1.044 252 T CA 1.136 63.086 62.100 -0.250 0.000 1.139 252 T CB -0.000 68.697 68.868 -0.285 0.000 0.867 252 T HN 0.144 nan 8.240 nan 0.000 0.454 253 K N 0.506 120.696 120.400 -0.350 0.000 2.487 253 K HA 0.215 4.535 4.320 0.000 0.000 0.192 253 K C 1.494 177.989 176.600 -0.176 0.000 1.027 253 K CA 0.377 56.482 56.287 -0.304 0.000 1.054 253 K CB -0.278 31.977 32.500 -0.408 0.000 0.824 253 K HN 0.460 nan 8.250 nan 0.000 0.510 254 G N 2.105 110.809 108.800 -0.159 0.000 2.198 254 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 254 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 254 G C -0.087 174.766 174.900 -0.077 0.000 1.025 254 G CA 0.113 45.144 45.100 -0.115 0.000 0.769 254 G HN 0.445 nan 8.290 nan 0.000 0.507 255 Q N 0.311 120.073 119.800 -0.063 0.000 3.181 255 Q HA 0.292 4.632 4.340 0.000 0.000 0.293 255 Q C 1.776 177.792 176.000 0.026 0.000 1.406 255 Q CA 0.254 56.057 55.803 0.001 0.000 1.026 255 Q CB 0.074 28.843 28.738 0.051 0.000 1.630 255 Q HN 0.423 nan 8.270 nan 0.000 0.553 256 T N 0.953 115.507 114.554 -0.001 0.000 2.624 256 T HA -0.217 4.133 4.350 0.000 0.000 0.268 256 T C 1.206 175.946 174.700 0.067 0.000 1.041 256 T CA 1.731 63.840 62.100 0.016 0.000 1.159 256 T CB 0.119 68.982 68.868 -0.009 0.000 0.863 256 T HN 0.463 nan 8.240 nan 0.000 0.434 257 E N 1.254 121.483 120.200 0.049 0.000 2.077 257 E HA -0.106 4.244 4.350 0.000 0.000 0.193 257 E C 2.396 179.033 176.600 0.062 0.000 0.989 257 E CA 1.065 57.494 56.400 0.049 0.000 0.800 257 E CB -0.431 29.289 29.700 0.035 0.000 0.746 257 E HN 0.517 nan 8.360 nan 0.000 0.452 258 Q N -0.714 119.131 119.800 0.075 0.000 2.079 258 Q HA -0.131 4.209 4.340 0.000 0.000 0.200 258 Q C 2.051 178.101 176.000 0.083 0.000 0.974 258 Q CA 1.645 57.494 55.803 0.076 0.000 0.840 258 Q CB -0.411 28.384 28.738 0.094 0.000 0.898 258 Q HN 0.492 nan 8.270 nan 0.000 0.430 259 H N 0.740 119.815 119.070 0.009 0.000 2.290 259 H HA -0.102 4.455 4.556 0.000 0.000 0.298 259 H C 1.413 176.736 175.328 -0.008 0.000 1.087 259 H CA 1.969 58.013 56.048 -0.007 0.000 1.291 259 H CB 0.033 29.784 29.762 -0.019 0.000 1.369 259 H HN 0.192 nan 8.280 nan 0.000 0.492 260 N N 0.224 118.980 118.700 0.094 0.000 2.166 260 N HA -0.137 4.603 4.740 0.000 0.000 0.186 260 N C 1.908 177.404 175.510 -0.023 0.000 1.019 260 N CA 1.287 54.350 53.050 0.021 0.000 0.856 260 N CB -0.340 38.183 38.487 0.059 0.000 0.993 260 N HN 0.479 nan 8.380 nan 0.000 0.426 261 E N 0.997 121.195 120.200 -0.005 0.000 2.106 261 E HA 0.013 4.363 4.350 0.000 0.000 0.192 261 E C 1.893 178.472 176.600 -0.034 0.000 0.984 261 E CA 0.651 57.045 56.400 -0.009 0.000 0.806 261 E CB -0.249 29.457 29.700 0.010 0.000 0.750 261 E HN 0.354 nan 8.360 nan 0.000 0.458 262 I N 0.065 120.598 120.570 -0.061 0.000 2.179 262 I HA -0.285 3.885 4.170 0.000 0.000 0.242 262 I C 2.248 178.304 176.117 -0.101 0.000 1.088 262 I CA 0.923 62.173 61.300 -0.083 0.000 1.357 262 I CB -0.288 37.640 38.000 -0.119 0.000 1.051 262 I HN 0.143 nan 8.210 nan 0.000 0.409 263 L N 0.117 121.252 121.223 -0.147 0.000 2.046 263 L HA -0.211 4.129 4.340 0.000 0.000 0.208 263 L C 2.785 179.617 176.870 -0.063 0.000 1.077 263 L CA 1.446 56.214 54.840 -0.119 0.000 0.747 263 L CB -0.611 41.365 42.059 -0.137 0.000 0.896 263 L HN 0.166 nan 8.230 nan 0.000 0.432 264 R N 0.042 120.514 120.500 -0.047 0.000 2.091 264 R HA -0.145 4.195 4.340 0.000 0.000 0.238 264 R C 2.284 178.570 176.300 -0.025 0.000 1.136 264 R CA 1.442 57.526 56.100 -0.027 0.000 0.959 264 R CB -0.375 29.916 30.300 -0.015 0.000 0.856 264 R HN 0.337 nan 8.270 nan 0.000 0.437 265 I N 0.683 121.237 120.570 -0.027 0.000 2.252 265 I HA -0.268 3.902 4.170 0.000 0.000 0.245 265 I C 2.141 178.242 176.117 -0.027 0.000 1.102 265 I CA 1.147 62.434 61.300 -0.022 0.000 1.385 265 I CB -0.201 37.788 38.000 -0.019 0.000 1.064 265 I HN 0.146 nan 8.210 nan 0.000 0.414 266 L N 0.209 121.411 121.223 -0.034 0.000 2.079 266 L HA -0.223 4.117 4.340 0.000 0.000 0.210 266 L C 2.398 179.254 176.870 -0.024 0.000 1.081 266 L CA 1.339 56.162 54.840 -0.029 0.000 0.752 266 L CB -0.465 41.576 42.059 -0.031 0.000 0.896 266 L HN 0.273 nan 8.230 nan 0.000 0.433 267 L N -0.714 120.493 121.223 -0.026 0.000 2.376 267 L HA -0.153 4.187 4.340 0.000 0.000 0.219 267 L C 2.276 179.132 176.870 -0.023 0.000 1.133 267 L CA 0.500 55.326 54.840 -0.024 0.000 0.816 267 L CB -0.270 41.775 42.059 -0.024 0.000 0.933 267 L HN 0.301 nan 8.230 nan 0.000 0.449 268 L N -0.574 120.636 121.223 -0.021 0.000 2.275 268 L HA -0.059 4.281 4.340 0.000 0.000 0.215 268 L C 0.722 177.581 176.870 -0.018 0.000 1.119 268 L CA 0.090 54.919 54.840 -0.017 0.000 0.790 268 L CB -0.201 41.849 42.059 -0.014 0.000 0.919 268 L HN 0.276 nan 8.230 nan 0.000 0.443 269 R N 0.402 120.889 120.500 -0.021 0.000 3.333 269 R HA -0.160 4.180 4.340 0.000 0.000 0.256 269 R C 0.270 176.559 176.300 -0.019 0.000 1.010 269 R CA 0.760 56.847 56.100 -0.021 0.000 0.680 269 R CB -2.974 27.313 30.300 -0.021 0.000 1.102 269 R HN 0.242 nan 8.270 nan 0.000 0.440 270 T N -1.245 113.297 114.554 -0.020 0.000 2.889 270 T HA 0.353 4.703 4.350 0.000 0.000 0.291 270 T C 1.005 175.693 174.700 -0.020 0.000 0.995 270 T CA -0.092 61.998 62.100 -0.016 0.000 1.092 270 T CB 0.978 69.839 68.868 -0.012 0.000 0.954 270 T HN 0.251 nan 8.240 nan 0.000 0.506 271 S N 2.945 118.641 115.700 -0.006 0.000 2.557 271 S HA 0.126 4.596 4.470 0.000 0.000 0.223 271 S C 0.234 174.845 174.600 0.018 0.000 0.969 271 S CA -0.430 57.772 58.200 0.004 0.000 0.927 271 S CB -0.008 63.203 63.200 0.019 0.000 0.806 271 S HN 0.775 nan 8.310 nan 0.000 0.489 272 D N 2.525 122.934 120.400 0.015 0.000 2.338 272 D HA 0.075 4.715 4.640 0.000 0.000 0.255 272 D C 1.030 177.362 176.300 0.053 0.000 1.237 272 D CA 0.112 54.132 54.000 0.033 0.000 0.883 272 D CB 0.719 41.533 40.800 0.025 0.000 1.087 272 D HN 0.095 nan 8.370 nan 0.000 0.485 273 K N 3.227 123.684 120.400 0.096 0.000 2.074 273 K HA -0.187 4.133 4.320 0.000 0.000 0.209 273 K C 0.791 177.503 176.600 0.186 0.000 1.048 273 K CA 1.355 57.765 56.287 0.204 0.000 0.926 273 K CB 0.265 32.901 32.500 0.227 0.000 0.713 273 K HN 0.399 nan 8.250 nan 0.000 0.444 274 D N 0.507 120.970 120.400 0.105 0.000 2.144 274 D HA -0.131 4.509 4.640 0.000 0.000 0.200 274 D C 1.911 178.256 176.300 0.075 0.000 0.978 274 D CA 1.114 55.162 54.000 0.081 0.000 0.833 274 D CB -0.044 40.786 40.800 0.050 0.000 0.961 274 D HN 0.351 nan 8.370 nan 0.000 0.470 275 I N 0.738 121.342 120.570 0.057 0.000 2.406 275 I HA -0.174 3.996 4.170 0.000 0.000 0.249 275 I C 2.254 178.395 176.117 0.040 0.000 1.122 275 I CA 0.756 62.079 61.300 0.039 0.000 1.431 275 I CB -0.076 37.936 38.000 0.020 0.000 1.087 275 I HN -0.118 nan 8.210 nan 0.000 0.424 276 K N 1.024 121.447 120.400 0.038 0.000 2.063 276 K HA -0.153 4.167 4.320 0.000 0.000 0.208 276 K C 2.109 178.772 176.600 0.106 0.000 1.048 276 K CA 1.353 57.642 56.287 0.004 0.000 0.928 276 K CB -0.261 32.151 32.500 -0.146 0.000 0.713 276 K HN 0.277 nan 8.250 nan 0.000 0.442 277 L N 1.140 122.491 121.223 0.214 0.000 2.131 277 L HA -0.197 4.143 4.340 0.000 0.000 0.210 277 L C 2.584 179.518 176.870 0.107 0.000 1.092 277 L CA 1.164 56.124 54.840 0.200 0.000 0.759 277 L CB -0.308 41.846 42.059 0.158 0.000 0.903 277 L HN 0.201 nan 8.230 nan 0.000 0.435 278 K N 0.297 120.746 120.400 0.082 0.000 2.097 278 K HA -0.213 4.107 4.320 0.000 0.000 0.205 278 K C 2.132 178.763 176.600 0.052 0.000 1.050 278 K CA 1.130 57.456 56.287 0.066 0.000 0.938 278 K CB -0.012 32.518 32.500 0.050 0.000 0.718 278 K HN 0.101 nan 8.250 nan 0.000 0.442 279 L N 1.500 122.744 121.223 0.035 0.000 2.093 279 L HA -0.062 4.278 4.340 0.000 0.000 0.208 279 L C 1.846 178.719 176.870 0.006 0.000 1.085 279 L CA 1.419 56.267 54.840 0.012 0.000 0.755 279 L CB -0.252 41.803 42.059 -0.007 0.000 0.904 279 L HN 0.207 nan 8.230 nan 0.000 0.435 280 I N -0.769 119.813 120.570 0.020 0.000 2.286 280 I HA -0.326 3.844 4.170 0.000 0.000 0.248 280 I C 2.509 178.593 176.117 -0.055 0.000 1.115 280 I CA 1.227 62.523 61.300 -0.006 0.000 1.392 280 I CB -0.240 37.788 38.000 0.047 0.000 1.065 280 I HN 0.423 nan 8.210 nan 0.000 0.418 281 Q N 0.354 120.153 119.800 -0.001 0.000 2.084 281 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 281 Q C 2.393 178.424 176.000 0.052 0.000 0.978 281 Q CA 1.555 57.381 55.803 0.040 0.000 0.844 281 Q CB -0.106 28.755 28.738 0.205 0.000 0.898 281 Q HN 0.562 nan 8.270 nan 0.000 0.426 282 I N 0.292 120.892 120.570 0.049 0.000 2.179 282 I HA -0.285 3.885 4.170 0.000 0.000 0.242 282 I C 1.944 178.050 176.117 -0.018 0.000 1.088 282 I CA 0.830 62.156 61.300 0.043 0.000 1.357 282 I CB -0.171 37.845 38.000 0.026 0.000 1.051 282 I HN 0.195 nan 8.210 nan 0.000 0.409 283 L N 0.360 121.550 121.223 -0.055 0.000 2.141 283 L HA -0.188 4.152 4.340 0.000 0.000 0.209 283 L C 2.379 179.164 176.870 -0.142 0.000 1.094 283 L CA 1.685 56.473 54.840 -0.086 0.000 0.763 283 L CB -0.778 41.241 42.059 -0.066 0.000 0.908 283 L HN 0.187 nan 8.230 nan 0.000 0.437 284 E N -1.028 119.034 120.200 -0.230 0.000 2.060 284 E HA -0.073 4.277 4.350 0.000 0.000 0.189 284 E C 2.064 178.434 176.600 -0.383 0.000 0.974 284 E CA 1.274 57.438 56.400 -0.395 0.000 0.808 284 E CB -0.161 29.125 29.700 -0.689 0.000 0.768 284 E HN 0.426 nan 8.360 nan 0.000 0.453 285 F N -0.201 119.737 119.950 -0.020 0.000 2.473 285 F HA 0.087 4.614 4.527 -0.001 0.000 0.294 285 F C 2.111 177.901 175.800 -0.016 0.000 1.103 285 F CA 0.645 58.638 58.000 -0.013 0.000 1.442 285 F CB 0.286 39.285 39.000 -0.002 0.000 1.097 285 F HN 0.101 nan 8.300 nan 0.000 0.547 286 D N -0.082 120.392 120.400 0.123 0.000 2.414 286 D HA -0.087 4.553 4.640 0.000 0.000 0.237 286 D C 1.985 178.243 176.300 -0.071 0.000 0.975 286 D CA 1.917 55.963 54.000 0.077 0.000 0.917 286 D CB -0.025 40.831 40.800 0.092 0.000 1.061 286 D HN 0.242 nan 8.370 nan 0.000 0.480 287 T N -2.368 112.045 114.554 -0.235 0.000 3.022 287 T HA 0.101 4.451 4.350 0.000 0.000 0.250 287 T C 0.939 175.312 174.700 -0.544 0.000 1.060 287 T CA 0.379 62.047 62.100 -0.720 0.000 1.013 287 T CB -0.362 68.190 68.868 -0.527 0.000 0.982 287 T HN 0.308 nan 8.240 nan 0.000 0.508 288 N N 0.513 119.064 118.700 -0.249 0.000 2.721 288 N HA -0.230 4.510 4.740 0.000 0.000 0.249 288 N C 0.477 175.907 175.510 -0.134 0.000 1.072 288 N CA 0.351 53.311 53.050 -0.150 0.000 0.710 288 N CB -0.939 37.491 38.487 -0.096 0.000 0.993 288 N HN 0.428 nan 8.380 nan 0.000 0.547 289 S N -0.254 115.373 115.700 -0.121 0.000 2.423 289 S HA -0.022 4.448 4.470 0.000 0.000 0.231 289 S C 1.826 176.429 174.600 0.005 0.000 1.014 289 S CA 0.552 58.693 58.200 -0.098 0.000 0.965 289 S CB 0.169 63.397 63.200 0.047 0.000 0.785 289 S HN 0.356 nan 8.310 nan 0.000 0.495 290 L N 0.905 122.144 121.223 0.026 0.000 2.072 290 L HA -0.010 4.330 4.340 0.000 0.000 0.205 290 L C 2.792 179.781 176.870 0.198 0.000 1.079 290 L CA 1.099 56.028 54.840 0.149 0.000 0.752 290 L CB -0.668 41.418 42.059 0.046 0.000 0.906 290 L HN 0.308 nan 8.230 nan 0.000 0.436 291 A N -0.605 122.259 122.820 0.074 0.000 1.930 291 A HA -0.281 4.039 4.320 0.000 0.000 0.217 291 A C 2.201 179.793 177.584 0.013 0.000 1.175 291 A CA 1.389 53.452 52.037 0.042 0.000 0.627 291 A CB -0.881 18.126 19.000 0.012 0.000 0.815 291 A HN 0.477 nan 8.150 nan 0.000 0.443 292 Y N 1.313 121.534 120.300 -0.132 0.000 2.165 292 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 292 Y C 2.578 178.449 175.900 -0.047 0.000 1.155 292 Y CA 2.451 60.444 58.100 -0.177 0.000 1.164 292 Y CB -0.555 37.552 38.460 -0.589 0.000 0.978 292 Y HN 0.310 nan 8.280 nan 0.000 0.513 293 T N 0.518 115.133 114.554 0.101 0.000 2.821 293 T HA -0.175 4.175 4.350 0.000 0.000 0.267 293 T C 1.844 176.378 174.700 -0.276 0.000 1.046 293 T CA 1.583 63.715 62.100 0.053 0.000 1.139 293 T CB -0.239 68.781 68.868 0.253 0.000 0.871 293 T HN 0.317 nan 8.240 nan 0.000 0.454 294 K N 1.395 121.592 120.400 -0.338 0.000 2.057 294 K HA -0.120 4.200 4.320 0.000 0.000 0.207 294 K C 2.334 178.754 176.600 -0.300 0.000 1.049 294 K CA 1.246 57.232 56.287 -0.503 0.000 0.931 294 K CB -0.203 32.129 32.500 -0.279 0.000 0.714 294 K HN 0.236 nan 8.250 nan 0.000 0.440 295 N N -0.115 118.456 118.700 -0.215 0.000 2.188 295 N HA -0.175 4.565 4.740 0.000 0.000 0.184 295 N C 1.838 177.221 175.510 -0.210 0.000 1.018 295 N CA 0.949 53.883 53.050 -0.193 0.000 0.858 295 N CB -0.093 38.290 38.487 -0.174 0.000 0.989 295 N HN 0.186 nan 8.380 nan 0.000 0.426 296 F N 1.691 121.394 119.950 -0.412 0.000 2.146 296 F HA 0.005 4.532 4.527 0.000 0.000 0.298 296 F C 2.219 177.818 175.800 -0.335 0.000 1.096 296 F CA 0.968 58.737 58.000 -0.385 0.000 1.275 296 F CB -0.155 38.592 39.000 -0.422 0.000 1.008 296 F HN -0.023 nan 8.300 nan 0.000 0.480 297 I N 0.203 120.680 120.570 -0.154 0.000 2.179 297 I HA -0.349 3.821 4.170 0.000 0.000 0.242 297 I C 2.044 178.029 176.117 -0.220 0.000 1.088 297 I CA 1.784 62.954 61.300 -0.216 0.000 1.357 297 I CB -0.728 37.093 38.000 -0.299 0.000 1.051 297 I HN 0.196 nan 8.210 nan 0.000 0.409 298 N N 0.228 118.798 118.700 -0.216 0.000 2.104 298 N HA -0.246 4.494 4.740 0.000 0.000 0.190 298 N C 1.869 177.274 175.510 -0.176 0.000 1.024 298 N CA 1.167 54.113 53.050 -0.173 0.000 0.853 298 N CB -0.094 38.302 38.487 -0.151 0.000 1.008 298 N HN 0.445 nan 8.380 nan 0.000 0.424 299 Q N 0.647 120.309 119.800 -0.230 0.000 2.084 299 Q HA -0.116 4.225 4.340 0.000 0.000 0.202 299 Q C 2.230 178.080 176.000 -0.250 0.000 0.978 299 Q CA 0.970 56.625 55.803 -0.247 0.000 0.844 299 Q CB -0.116 28.417 28.738 -0.341 0.000 0.898 299 Q HN 0.442 nan 8.270 nan 0.000 0.426 300 L N -0.160 120.879 121.223 -0.308 0.000 2.017 300 L HA -0.194 4.146 4.340 0.000 0.000 0.208 300 L C 2.409 179.180 176.870 -0.165 0.000 1.073 300 L CA 0.847 55.535 54.840 -0.254 0.000 0.745 300 L CB -0.577 41.332 42.059 -0.250 0.000 0.894 300 L HN 0.086 nan 8.230 nan 0.000 0.432 301 V N 0.241 120.069 119.914 -0.143 0.000 2.287 301 V HA -0.286 3.834 4.120 0.000 0.000 0.248 301 V C 2.224 178.291 176.094 -0.045 0.000 1.053 301 V CA 1.918 64.167 62.300 -0.086 0.000 1.027 301 V CB -0.735 31.038 31.823 -0.083 0.000 0.646 301 V HN 0.501 nan 8.190 nan 0.000 0.447 302 N N -0.175 118.488 118.700 -0.062 0.000 2.205 302 N HA -0.153 4.587 4.740 0.000 0.000 0.186 302 N C 1.730 177.240 175.510 -0.001 0.000 1.015 302 N CA 1.438 54.469 53.050 -0.031 0.000 0.862 302 N CB -0.432 38.026 38.487 -0.048 0.000 0.986 302 N HN 0.446 nan 8.380 nan 0.000 0.429 303 M N -0.111 119.481 119.600 -0.013 0.000 2.267 303 M HA -0.091 4.389 4.480 0.000 0.000 0.263 303 M C 1.565 177.954 176.300 0.148 0.000 1.063 303 M CA 1.214 56.548 55.300 0.057 0.000 1.090 303 M CB -0.081 32.525 32.600 0.011 0.000 1.392 303 M HN 0.103 nan 8.290 nan 0.000 0.422 304 I N -1.061 119.575 120.570 0.109 0.000 2.731 304 I HA -0.155 4.015 4.170 0.000 0.000 0.260 304 I C 2.102 178.295 176.117 0.126 0.000 1.138 304 I CA 0.651 62.059 61.300 0.180 0.000 1.461 304 I CB -0.128 37.992 38.000 0.199 0.000 1.128 304 I HN 0.109 nan 8.210 nan 0.000 0.438 305 K N 0.860 121.307 120.400 0.078 0.000 2.147 305 K HA -0.094 4.226 4.320 0.000 0.000 0.205 305 K C 0.712 177.340 176.600 0.048 0.000 1.049 305 K CA 1.046 57.367 56.287 0.057 0.000 0.936 305 K CB -0.045 32.475 32.500 0.033 0.000 0.722 305 K HN 0.234 nan 8.250 nan 0.000 0.446 306 N N 1.294 120.023 118.700 0.048 0.000 2.320 306 N HA -0.034 4.706 4.740 0.000 0.000 0.237 306 N C -0.678 174.854 175.510 0.037 0.000 1.129 306 N CA 0.257 53.327 53.050 0.033 0.000 0.854 306 N CB 0.606 39.105 38.487 0.021 0.000 1.083 306 N HN 0.088 nan 8.380 nan 0.000 0.504 307 D N 0.505 120.939 120.400 0.057 0.000 2.896 307 D HA 0.139 4.779 4.640 0.000 0.000 0.240 307 D C 0.801 177.105 176.300 0.007 0.000 1.193 307 D CA -0.227 53.796 54.000 0.038 0.000 0.983 307 D CB -0.215 40.649 40.800 0.106 0.000 1.074 307 D HN -0.036 nan 8.370 nan 0.000 0.496 308 N N 1.019 119.718 118.700 -0.002 0.000 2.272 308 N HA -0.168 4.572 4.740 0.000 0.000 0.185 308 N C 0.622 176.122 175.510 -0.018 0.000 1.014 308 N CA 0.876 53.922 53.050 -0.006 0.000 0.870 308 N CB 0.067 38.550 38.487 -0.007 0.000 0.975 308 N HN 0.628 nan 8.380 nan 0.000 0.433 309 E N 0.709 120.887 120.200 -0.037 0.000 2.465 309 E HA 0.115 4.465 4.350 0.000 0.000 0.191 309 E C -0.424 176.146 176.600 -0.049 0.000 1.053 309 E CA -0.323 56.050 56.400 -0.046 0.000 0.869 309 E CB -0.174 29.485 29.700 -0.069 0.000 0.977 309 E HN 0.154 nan 8.360 nan 0.000 0.483 310 N N 1.881 120.560 118.700 -0.035 0.000 2.705 310 N HA -0.236 4.504 4.740 0.000 0.000 0.255 310 N C 0.630 176.113 175.510 -0.044 0.000 1.008 310 N CA 0.922 53.970 53.050 -0.004 0.000 0.742 310 N CB -0.690 37.820 38.487 0.038 0.000 0.906 310 N HN 0.380 nan 8.380 nan 0.000 0.541 311 K N -0.772 119.498 120.400 -0.217 0.000 2.228 311 K HA -0.043 4.277 4.320 0.000 0.000 0.202 311 K C 1.195 177.503 176.600 -0.487 0.000 1.051 311 K CA 0.911 56.931 56.287 -0.445 0.000 0.960 311 K CB 0.151 32.275 32.500 -0.626 0.000 0.743 311 K HN 0.439 nan 8.250 nan 0.000 0.458 312 Y N 0.206 120.494 120.300 -0.021 0.000 2.506 312 Y HA 0.175 4.725 4.550 0.000 0.000 0.287 312 Y C 0.875 176.848 175.900 0.121 0.000 1.147 312 Y CA -0.843 57.311 58.100 0.091 0.000 1.241 312 Y CB 0.362 38.922 38.460 0.168 0.000 1.279 312 Y HN -0.167 nan 8.280 nan 0.000 0.527 313 L N 2.459 123.768 121.223 0.142 0.000 2.476 313 L HA 0.101 4.441 4.340 0.000 0.000 0.264 313 L C -1.900 174.961 176.870 -0.015 0.000 1.224 313 L CA -1.981 52.776 54.840 -0.139 0.000 0.821 313 L CB -0.063 41.938 42.059 -0.098 0.000 1.101 313 L HN -0.058 nan 8.230 nan 0.000 0.488 332 Y N 1.966 122.347 120.300 0.135 0.000 2.114 332 Y HA -0.255 4.295 4.550 0.000 0.000 0.282 332 Y C 2.244 178.289 175.900 0.243 0.000 1.165 332 Y CA 2.832 61.039 58.100 0.178 0.000 1.148 332 Y CB -0.312 38.210 38.460 0.104 0.000 0.972 332 Y HN 0.288 nan 8.280 nan 0.000 0.504 333 I N -0.355 120.308 120.570 0.155 0.000 2.099 333 I HA -0.372 3.798 4.170 0.000 0.000 0.239 333 I C 2.432 178.609 176.117 0.099 0.000 1.066 333 I CA 1.830 63.212 61.300 0.137 0.000 1.324 333 I CB -0.571 37.562 38.000 0.221 0.000 1.037 333 I HN 0.220 nan 8.210 nan 0.000 0.401 334 I N 0.871 121.509 120.570 0.114 0.000 2.185 334 I HA -0.369 3.801 4.170 0.000 0.000 0.246 334 I C 1.975 178.097 176.117 0.007 0.000 1.088 334 I CA 1.545 62.882 61.300 0.062 0.000 1.347 334 I CB -0.539 37.508 38.000 0.079 0.000 1.041 334 I HN 0.338 nan 8.210 nan 0.000 0.415 335 D N -0.689 119.713 120.400 0.002 0.000 2.224 335 D HA -0.121 4.519 4.640 0.000 0.000 0.205 335 D C 1.615 177.803 176.300 -0.185 0.000 0.965 335 D CA 1.219 55.175 54.000 -0.073 0.000 0.852 335 D CB -0.249 40.526 40.800 -0.041 0.000 0.947 335 D HN 0.519 nan 8.370 nan 0.000 0.494 336 H N 0.051 118.982 119.070 -0.232 0.000 2.505 336 H HA 0.092 4.648 4.556 0.000 0.000 0.289 336 H C 1.591 176.782 175.328 -0.229 0.000 1.052 336 H CA -0.349 55.534 56.048 -0.276 0.000 1.156 336 H CB 0.736 30.279 29.762 -0.366 0.000 1.507 336 H HN -0.007 nan 8.280 nan 0.000 0.548 337 L N 1.022 122.239 121.223 -0.010 0.000 2.189 337 L HA -0.172 4.168 4.340 0.000 0.000 0.214 337 L C 1.900 178.851 176.870 0.135 0.000 1.097 337 L CA 1.353 56.244 54.840 0.085 0.000 0.764 337 L CB -0.464 41.643 42.059 0.080 0.000 0.900 337 L HN 0.061 nan 8.230 nan 0.000 0.436 338 S N -0.705 114.978 115.700 -0.028 0.000 2.547 338 S HA -0.060 4.410 4.470 0.000 0.000 0.235 338 S C 0.678 175.283 174.600 0.008 0.000 0.980 338 S CA 0.547 58.713 58.200 -0.057 0.000 0.941 338 S CB -0.587 62.537 63.200 -0.125 0.000 0.763 338 S HN 0.719 nan 8.310 nan 0.000 0.532 339 E N 0.000 120.132 120.200 -0.113 0.000 2.725 339 E HA 0.000 4.350 4.350 0.000 0.000 0.291 339 E CA 0.000 56.287 56.400 -0.188 0.000 0.976 339 E CB 0.000 29.426 29.700 -0.457 0.000 0.812 339 E HN 0.000 nan 8.360 nan 0.000 0.440