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 1nyw_1_A DATA FIRST_RESID 4 DATA SEQUENCE NFFGKTLAAR PVEAIPGMLE FDIPVHGDNR GWFKENFQKE KMLPLGFPES DATA SEQUENCE FFAEGKLQNN VSFSRKNVLR GLHAEPWDKY ISVADGGKVL GTWVDLREGE DATA SEQUENCE TFGNTYQTVI DASKSIFVPR GVANGFQVLS DFVAYSYLVN DYWALELKPK DATA SEQUENCE YAFVNYADPS LDIKWENLEE AEVSEADENH PFLKDVKPLR KEDL 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 0.000 175.534 175.510 0.039 0.000 1.280 4 N CA 0.000 53.076 53.050 0.044 0.000 0.885 4 N CB 0.000 38.507 38.487 0.033 0.000 1.341 5 F N 0.421 120.261 119.950 -0.183 0.000 2.496 5 F HA 0.574 5.156 4.527 0.091 0.000 0.274 5 F C -0.646 174.868 175.800 -0.477 0.000 0.924 5 F CA -0.247 57.505 58.000 -0.414 0.000 1.147 5 F CB 0.491 39.104 39.000 -0.645 0.000 0.969 5 F HN -0.147 nan 8.300 nan 0.000 0.749 6 F N 1.136 121.065 119.950 -0.036 0.000 2.375 6 F HA 0.485 5.067 4.527 0.091 0.000 0.333 6 F C 1.429 177.162 175.800 -0.113 0.000 1.104 6 F CA 0.249 58.166 58.000 -0.138 0.000 1.149 6 F CB 1.089 40.120 39.000 0.052 0.000 1.190 6 F HN 0.238 nan 8.300 nan 0.000 0.533 7 G N 1.399 110.238 108.800 0.065 0.000 2.143 7 G HA2 -0.293 3.721 3.960 0.091 0.000 0.248 7 G HA3 -0.293 3.721 3.960 0.091 0.000 0.248 7 G C 0.100 175.007 174.900 0.012 0.000 0.991 7 G CA -0.415 44.729 45.100 0.073 0.000 0.689 7 G HN 0.570 nan 8.290 nan 0.000 0.522 8 K N 0.597 120.956 120.400 -0.067 0.000 2.380 8 K HA 0.353 4.728 4.320 0.091 0.000 0.267 8 K C 0.689 177.271 176.600 -0.030 0.000 0.990 8 K CA 0.443 56.695 56.287 -0.059 0.000 0.946 8 K CB 0.349 32.786 32.500 -0.105 0.000 0.937 8 K HN 0.121 nan 8.250 nan 0.000 0.491 9 T N 2.783 117.333 114.554 -0.006 0.000 2.832 9 T HA 0.083 4.487 4.350 0.091 0.000 0.296 9 T C -0.143 174.565 174.700 0.013 0.000 0.968 9 T CA -0.587 61.519 62.100 0.011 0.000 1.107 9 T CB 0.376 69.253 68.868 0.015 0.000 0.916 9 T HN 0.259 nan 8.240 nan 0.000 0.517 10 L N 4.061 125.299 121.223 0.024 0.000 2.584 10 L HA 0.398 4.792 4.340 0.091 0.000 0.272 10 L C 0.069 176.982 176.870 0.070 0.000 1.195 10 L CA 0.683 55.553 54.840 0.050 0.000 0.920 10 L CB -0.970 41.111 42.059 0.036 0.000 1.173 10 L HN 0.841 nan 8.230 nan 0.000 0.489 11 A N 4.164 127.051 122.820 0.112 0.000 2.605 11 A HA 0.898 5.273 4.320 0.091 0.000 0.294 11 A C -1.444 176.165 177.584 0.043 0.000 1.062 11 A CA -0.188 51.891 52.037 0.070 0.000 0.682 11 A CB 0.922 19.933 19.000 0.019 0.000 1.278 11 A HN 1.220 nan 8.150 nan 0.000 0.410 12 A N 0.859 123.622 122.820 -0.095 0.000 2.374 12 A HA 0.911 5.286 4.320 0.091 0.000 0.317 12 A C -0.412 177.015 177.584 -0.262 0.000 1.094 12 A CA -0.658 51.152 52.037 -0.378 0.000 0.765 12 A CB 1.267 19.886 19.000 -0.635 0.000 1.268 12 A HN 0.787 nan 8.150 nan 0.000 0.438 13 R N 1.776 122.093 120.500 -0.305 0.000 2.513 13 R HA 0.493 4.888 4.340 0.091 0.000 0.301 13 R C -2.870 173.274 176.300 -0.260 0.000 0.968 13 R CA -1.798 54.170 56.100 -0.220 0.000 0.872 13 R CB 2.369 32.573 30.300 -0.159 0.000 1.177 13 R HN 0.551 nan 8.270 nan 0.000 0.444 14 P HA 0.037 nan 4.420 nan 0.000 0.272 14 P C -0.456 176.679 177.300 -0.275 0.000 1.223 14 P CA -0.259 62.712 63.100 -0.216 0.000 0.784 14 P CB 0.918 32.525 31.700 -0.156 0.000 0.923 15 V N 3.479 123.191 119.914 -0.337 0.000 2.277 15 V HA 0.060 4.234 4.120 0.091 0.000 0.269 15 V C 1.404 177.310 176.094 -0.312 0.000 1.036 15 V CA 0.042 62.042 62.300 -0.500 0.000 0.821 15 V CB 0.277 31.652 31.823 -0.747 0.000 1.052 15 V HN 0.465 nan 8.190 nan 0.000 0.462 16 E N 3.628 123.688 120.200 -0.233 0.000 2.118 16 E HA -0.199 4.205 4.350 0.091 0.000 0.195 16 E C 2.241 178.778 176.600 -0.105 0.000 0.992 16 E CA 1.567 57.885 56.400 -0.136 0.000 0.804 16 E CB -0.140 29.502 29.700 -0.097 0.000 0.741 16 E HN 0.814 nan 8.360 nan 0.000 0.458 17 A N 0.350 123.106 122.820 -0.107 0.000 2.070 17 A HA -0.036 4.338 4.320 0.091 0.000 0.220 17 A C 0.984 178.537 177.584 -0.052 0.000 1.159 17 A CA 0.769 52.774 52.037 -0.053 0.000 0.656 17 A CB -0.133 18.862 19.000 -0.009 0.000 0.800 17 A HN 0.188 nan 8.150 nan 0.000 0.453 18 I N 0.153 120.668 120.570 -0.092 0.000 2.563 18 I HA 0.231 4.456 4.170 0.091 0.000 0.276 18 I C -2.868 173.197 176.117 -0.086 0.000 1.074 18 I CA -2.141 59.112 61.300 -0.078 0.000 1.124 18 I CB 1.967 39.919 38.000 -0.079 0.000 1.225 18 I HN -0.102 nan 8.210 nan 0.000 0.482 19 P HA 0.038 nan 4.420 nan 0.000 0.262 19 P C 1.040 178.326 177.300 -0.024 0.000 1.182 19 P CA 1.045 64.121 63.100 -0.040 0.000 0.761 19 P CB 0.649 32.337 31.700 -0.020 0.000 0.795 20 G N 2.553 111.343 108.800 -0.017 0.000 2.253 20 G HA2 -0.319 3.695 3.960 0.091 0.000 0.251 20 G HA3 -0.319 3.695 3.960 0.091 0.000 0.251 20 G C 0.263 175.216 174.900 0.089 0.000 0.998 20 G CA 0.129 45.254 45.100 0.041 0.000 0.621 20 G HN 0.595 nan 8.290 nan 0.000 0.524 21 M N 1.214 120.803 119.600 -0.019 0.000 2.238 21 M HA 0.658 5.192 4.480 0.091 0.000 0.347 21 M C -0.292 175.951 176.300 -0.096 0.000 1.173 21 M CA 0.150 55.410 55.300 -0.067 0.000 1.147 21 M CB 0.378 32.828 32.600 -0.251 0.000 1.547 21 M HN 0.183 nan 8.290 nan 0.000 0.455 22 L N 3.932 125.132 121.223 -0.037 0.000 2.408 22 L HA 0.513 4.908 4.340 0.091 0.000 0.268 22 L C -0.861 175.887 176.870 -0.204 0.000 0.986 22 L CA -0.658 54.069 54.840 -0.190 0.000 0.820 22 L CB 2.194 44.130 42.059 -0.204 0.000 1.303 22 L HN 0.680 nan 8.230 nan 0.000 0.411 23 E N 2.326 122.331 120.200 -0.325 0.000 2.158 23 E HA 0.528 4.933 4.350 0.091 0.000 0.271 23 E C -1.715 174.729 176.600 -0.259 0.000 0.911 23 E CA -0.549 55.753 56.400 -0.164 0.000 0.767 23 E CB 1.212 30.851 29.700 -0.101 0.000 1.120 23 E HN 0.313 nan 8.360 nan 0.000 0.405 24 F N 2.196 122.171 119.950 0.040 0.000 2.480 24 F HA 0.303 4.886 4.527 0.093 0.000 0.329 24 F C 0.113 175.916 175.800 0.004 0.000 1.091 24 F CA -0.916 57.113 58.000 0.048 0.000 0.972 24 F CB 1.449 40.522 39.000 0.123 0.000 1.150 24 F HN 0.315 nan 8.300 nan 0.000 0.467 25 D N 3.528 124.030 120.400 0.169 0.000 2.280 25 D HA 0.309 5.003 4.640 0.091 0.000 0.243 25 D C -0.274 176.052 176.300 0.044 0.000 1.129 25 D CA 0.036 54.070 54.000 0.056 0.000 0.848 25 D CB 1.287 42.095 40.800 0.013 0.000 1.107 25 D HN 0.103 nan 8.370 nan 0.000 0.471 26 I N 3.847 124.386 120.570 -0.052 0.000 2.354 26 I HA 0.251 4.475 4.170 0.091 0.000 0.292 26 I C -2.253 173.738 176.117 -0.210 0.000 0.989 26 I CA -2.863 58.378 61.300 -0.098 0.000 1.188 26 I CB 1.264 39.193 38.000 -0.119 0.000 1.342 26 I HN -0.077 nan 8.210 nan 0.000 0.457 27 P HA 0.129 nan 4.420 nan 0.000 0.266 27 P C -0.610 176.384 177.300 -0.509 0.000 1.215 27 P CA 0.033 62.961 63.100 -0.287 0.000 0.763 27 P CB 0.552 32.162 31.700 -0.149 0.000 0.806 28 V N 5.363 124.938 119.914 -0.564 0.000 2.409 28 V HA 0.255 4.430 4.120 0.091 0.000 0.291 28 V C -0.018 175.957 176.094 -0.199 0.000 1.020 28 V CA -0.600 61.402 62.300 -0.497 0.000 0.848 28 V CB 1.021 32.310 31.823 -0.890 0.000 0.990 28 V HN 0.554 nan 8.190 nan 0.000 0.430 29 H N 3.253 122.498 119.070 0.292 0.000 2.519 29 H HA 0.583 5.193 4.556 0.090 0.000 0.316 29 H C 0.370 175.891 175.328 0.321 0.000 1.065 29 H CA -0.282 55.927 56.048 0.268 0.000 1.264 29 H CB 2.060 31.948 29.762 0.209 0.000 1.413 29 H HN 0.788 nan 8.280 nan 0.000 0.465 30 G N 2.330 111.238 108.800 0.180 0.000 2.388 30 G HA2 0.465 4.480 3.960 0.091 0.000 0.330 30 G HA3 0.465 4.480 3.960 0.091 0.000 0.330 30 G C -0.577 174.320 174.900 -0.004 0.000 1.142 30 G CA -0.483 44.615 45.100 -0.003 0.000 0.908 30 G HN 0.691 nan 8.290 nan 0.000 0.473 31 D N -1.621 118.816 120.400 0.061 0.000 2.895 31 D HA 0.112 4.806 4.640 0.091 0.000 0.320 31 D C 1.360 177.681 176.300 0.035 0.000 1.249 31 D CA -0.423 53.593 54.000 0.027 0.000 0.997 31 D CB -0.068 40.757 40.800 0.042 0.000 1.430 31 D HN 0.430 nan 8.370 nan 0.000 0.558 32 N N 0.294 119.008 118.700 0.024 0.000 2.089 32 N HA -0.340 4.455 4.740 0.091 0.000 0.198 32 N C 1.368 176.898 175.510 0.033 0.000 1.017 32 N CA 1.162 54.227 53.050 0.024 0.000 0.880 32 N CB -0.342 38.155 38.487 0.016 0.000 1.042 32 N HN 0.288 nan 8.380 nan 0.000 0.446 33 R N 0.813 121.336 120.500 0.039 0.000 2.153 33 R HA 0.146 4.541 4.340 0.091 0.000 0.218 33 R C 1.361 177.675 176.300 0.023 0.000 1.072 33 R CA 0.725 56.843 56.100 0.030 0.000 0.990 33 R CB 0.263 30.582 30.300 0.032 0.000 0.889 33 R HN 0.511 nan 8.270 nan 0.000 0.452 34 G N -0.118 108.717 108.800 0.058 0.000 2.272 34 G HA2 -0.055 3.959 3.960 0.091 0.000 0.068 34 G HA3 -0.055 3.959 3.960 0.091 0.000 0.068 34 G C -1.659 173.379 174.900 0.231 0.000 1.073 34 G CA -0.293 44.834 45.100 0.045 0.000 1.154 34 G HN 0.242 nan 8.290 nan 0.000 0.429 35 W N -1.379 120.067 121.300 0.243 0.000 3.025 35 W HA 0.792 5.505 4.660 0.089 0.000 0.343 35 W C -2.271 174.438 176.519 0.316 0.000 1.246 35 W CA -1.556 55.981 57.345 0.319 0.000 1.178 35 W CB 1.146 30.910 29.460 0.506 0.000 1.463 35 W HN 0.748 nan 8.180 nan 0.000 0.578 36 F N 2.833 123.183 119.950 0.666 0.000 2.569 36 F HA 0.551 5.132 4.527 0.090 0.000 0.312 36 F C -0.931 175.122 175.800 0.421 0.000 1.109 36 F CA -0.753 57.533 58.000 0.478 0.000 0.919 36 F CB 1.831 41.016 39.000 0.308 0.000 1.211 36 F HN 0.366 nan 8.300 nan 0.000 0.446 37 K N 3.457 123.781 120.400 -0.127 0.000 2.477 37 K HA 0.475 4.850 4.320 0.091 0.000 0.255 37 K C -1.582 174.871 176.600 -0.246 0.000 0.952 37 K CA -0.988 55.260 56.287 -0.065 0.000 0.826 37 K CB 2.176 34.615 32.500 -0.102 0.000 1.331 37 K HN 0.578 nan 8.250 nan 0.000 0.437 38 E N 1.923 122.169 120.200 0.077 0.000 1.932 38 E HA -0.022 4.382 4.350 0.091 0.000 0.275 38 E C -0.032 176.556 176.600 -0.020 0.000 1.159 38 E CA -0.185 56.240 56.400 0.043 0.000 0.905 38 E CB 0.631 30.386 29.700 0.090 0.000 1.059 38 E HN 0.621 nan 8.360 nan 0.000 0.400 39 N N 2.876 121.571 118.700 -0.009 0.000 2.120 39 N HA -0.132 4.663 4.740 0.091 0.000 0.188 39 N C -0.466 175.152 175.510 0.180 0.000 1.024 39 N CA 1.051 54.146 53.050 0.075 0.000 0.852 39 N CB 0.206 38.756 38.487 0.106 0.000 1.003 39 N HN 0.374 nan 8.380 nan 0.000 0.424 40 F N 0.274 120.167 119.950 -0.095 0.000 2.561 40 F HA 0.500 5.080 4.527 0.089 0.000 0.313 40 F C -1.398 174.236 175.800 -0.278 0.000 1.126 40 F CA -0.811 56.993 58.000 -0.327 0.000 0.918 40 F CB 1.633 40.367 39.000 -0.443 0.000 1.199 40 F HN -0.132 nan 8.300 nan 0.000 0.444 41 Q N 6.691 125.774 119.800 -1.195 0.000 2.350 41 Q HA 0.164 4.558 4.340 0.091 0.000 0.255 41 Q C 0.175 175.488 176.000 -1.144 0.000 0.951 41 Q CA -0.252 55.042 55.803 -0.848 0.000 0.751 41 Q CB 2.131 30.622 28.738 -0.411 0.000 1.296 41 Q HN 1.036 nan 8.270 nan 0.000 0.453 42 K N 2.738 122.484 120.400 -1.090 0.000 2.026 42 K HA -0.191 4.184 4.320 0.091 0.000 0.208 42 K C 1.313 177.653 176.600 -0.433 0.000 1.048 42 K CA 1.892 57.691 56.287 -0.814 0.000 0.929 42 K CB 0.268 32.501 32.500 -0.445 0.000 0.713 42 K HN 0.597 nan 8.250 nan 0.000 0.439 43 E N 0.555 120.563 120.200 -0.321 0.000 2.077 43 E HA -0.193 4.212 4.350 0.091 0.000 0.193 43 E C 1.668 178.169 176.600 -0.165 0.000 0.989 43 E CA 1.445 57.733 56.400 -0.187 0.000 0.800 43 E CB 0.189 29.802 29.700 -0.145 0.000 0.746 43 E HN 0.244 nan 8.360 nan 0.000 0.452 44 K N -0.614 119.658 120.400 -0.213 0.000 2.217 44 K HA -0.031 4.344 4.320 0.091 0.000 0.202 44 K C 1.941 178.453 176.600 -0.146 0.000 1.051 44 K CA 1.013 57.205 56.287 -0.159 0.000 0.952 44 K CB 0.076 32.478 32.500 -0.163 0.000 0.736 44 K HN 0.220 nan 8.250 nan 0.000 0.453 45 M N 0.139 119.586 119.600 -0.254 0.000 2.534 45 M HA 0.046 4.581 4.480 0.091 0.000 0.263 45 M C 1.674 178.006 176.300 0.053 0.000 1.152 45 M CA 0.492 55.684 55.300 -0.179 0.000 1.145 45 M CB 0.275 32.522 32.600 -0.587 0.000 1.333 45 M HN 0.041 nan 8.290 nan 0.000 0.477 46 L N 0.441 121.682 121.223 0.029 0.000 1.990 46 L HA -0.196 4.199 4.340 0.091 0.000 0.213 46 L C -0.585 176.341 176.870 0.094 0.000 1.072 46 L CA 1.664 56.579 54.840 0.126 0.000 0.755 46 L CB -2.199 39.911 42.059 0.086 0.000 0.889 46 L HN 0.186 nan 8.230 nan 0.000 0.432 47 P HA -0.123 nan 4.420 nan 0.000 0.222 47 P C 1.651 178.982 177.300 0.053 0.000 1.147 47 P CA 1.177 64.300 63.100 0.039 0.000 0.790 47 P CB 0.062 31.772 31.700 0.016 0.000 0.780 48 L N -2.601 118.679 121.223 0.095 0.000 2.554 48 L HA 0.247 4.642 4.340 0.091 0.000 0.226 48 L C 1.542 178.471 176.870 0.098 0.000 1.137 48 L CA 0.823 55.730 54.840 0.111 0.000 0.863 48 L CB -0.629 41.555 42.059 0.208 0.000 0.985 48 L HN 0.138 nan 8.230 nan 0.000 0.451 49 G N -0.696 108.173 108.800 0.115 0.000 2.227 49 G HA2 -0.262 3.752 3.960 0.091 0.000 0.168 49 G HA3 -0.262 3.752 3.960 0.091 0.000 0.168 49 G C 0.095 175.031 174.900 0.060 0.000 1.006 49 G CA -0.676 44.455 45.100 0.052 0.000 0.684 49 G HN 0.110 nan 8.290 nan 0.000 0.489 50 F N 4.306 124.290 119.950 0.058 0.000 2.578 50 F HA 0.475 5.051 4.527 0.082 0.000 0.381 50 F C -1.365 174.372 175.800 -0.106 0.000 1.069 50 F CA -1.459 56.516 58.000 -0.043 0.000 1.231 50 F CB 0.733 39.735 39.000 0.004 0.000 1.086 50 F HN -0.012 nan 8.300 nan 0.000 0.564 51 P HA 0.007 nan 4.420 nan 0.000 0.271 51 P C -0.015 177.290 177.300 0.008 0.000 1.233 51 P CA 0.130 63.043 63.100 -0.311 0.000 0.764 51 P CB 0.971 32.413 31.700 -0.431 0.000 0.825 52 E N 2.155 122.442 120.200 0.144 0.000 2.333 52 E HA -0.150 4.255 4.350 0.091 0.000 0.198 52 E C 1.521 178.270 176.600 0.249 0.000 1.007 52 E CA 1.122 57.683 56.400 0.269 0.000 0.845 52 E CB 0.070 29.881 29.700 0.186 0.000 0.766 52 E HN 0.497 nan 8.360 nan 0.000 0.507 53 S N -0.427 115.352 115.700 0.132 0.000 2.515 53 S HA -0.131 4.394 4.470 0.091 0.000 0.231 53 S C 1.658 176.308 174.600 0.083 0.000 0.987 53 S CA 0.107 58.364 58.200 0.095 0.000 0.936 53 S CB -0.377 62.853 63.200 0.049 0.000 0.766 53 S HN 0.354 nan 8.310 nan 0.000 0.528 54 F N 2.038 121.944 119.950 -0.074 0.000 2.095 54 F HA 0.030 4.617 4.527 0.100 0.000 0.298 54 F C 1.208 176.813 175.800 -0.325 0.000 1.104 54 F CA 1.355 59.209 58.000 -0.243 0.000 1.232 54 F CB -0.257 38.478 39.000 -0.442 0.000 0.987 54 F HN 0.238 nan 8.300 nan 0.000 0.475 55 F N -0.592 119.501 119.950 0.239 0.000 2.693 55 F HA 0.337 4.899 4.527 0.059 0.000 0.303 55 F C 1.951 177.779 175.800 0.046 0.000 1.097 55 F CA 0.393 58.471 58.000 0.129 0.000 1.330 55 F CB -0.887 38.253 39.000 0.233 0.000 1.067 55 F HN 0.014 nan 8.300 nan 0.000 0.565 56 A N -0.003 122.913 122.820 0.159 0.000 2.067 56 A HA -0.066 4.309 4.320 0.091 0.000 0.217 56 A C 1.934 179.555 177.584 0.062 0.000 1.156 56 A CA 0.962 53.069 52.037 0.118 0.000 0.683 56 A CB -0.408 18.648 19.000 0.093 0.000 0.808 56 A HN 0.386 nan 8.150 nan 0.000 0.455 57 E N -1.050 119.157 120.200 0.011 0.000 2.502 57 E HA 0.207 4.612 4.350 0.091 0.000 0.194 57 E C 1.106 177.718 176.600 0.020 0.000 1.062 57 E CA 0.215 56.615 56.400 -0.001 0.000 0.867 57 E CB -0.133 29.537 29.700 -0.050 0.000 0.888 57 E HN 0.687 nan 8.360 nan 0.000 0.510 58 G N 2.279 111.111 108.800 0.053 0.000 2.168 58 G HA2 -0.329 3.685 3.960 0.091 0.000 0.257 58 G HA3 -0.329 3.685 3.960 0.091 0.000 0.257 58 G C -0.043 174.902 174.900 0.074 0.000 0.997 58 G CA 0.437 45.590 45.100 0.088 0.000 0.708 58 G HN 0.175 nan 8.290 nan 0.000 0.520 59 K N -0.745 119.640 120.400 -0.024 0.000 2.130 59 K HA 0.778 5.153 4.320 0.091 0.000 0.268 59 K C -0.548 175.982 176.600 -0.117 0.000 0.983 59 K CA -0.853 55.372 56.287 -0.103 0.000 0.893 59 K CB 2.107 34.322 32.500 -0.475 0.000 1.066 59 K HN 0.205 nan 8.250 nan 0.000 0.450 60 L N 1.916 123.158 121.223 0.030 0.000 2.526 60 L HA 0.287 4.681 4.340 0.091 0.000 0.263 60 L C -1.777 175.171 176.870 0.131 0.000 0.943 60 L CA -0.088 54.786 54.840 0.056 0.000 0.859 60 L CB 2.163 44.315 42.059 0.155 0.000 1.313 60 L HN 0.776 nan 8.230 nan 0.000 0.406 61 Q N 3.882 123.700 119.800 0.030 0.000 2.340 61 Q HA 0.440 4.835 4.340 0.091 0.000 0.276 61 Q C -1.943 174.015 176.000 -0.070 0.000 1.048 61 Q CA -0.630 55.184 55.803 0.019 0.000 0.832 61 Q CB 2.059 30.805 28.738 0.013 0.000 1.373 61 Q HN 0.772 nan 8.270 nan 0.000 0.409 62 N N 3.387 122.039 118.700 -0.081 0.000 2.442 62 N HA 0.345 5.140 4.740 0.091 0.000 0.274 62 N C -1.495 173.904 175.510 -0.185 0.000 1.002 62 N CA -0.253 52.721 53.050 -0.125 0.000 0.910 62 N CB 1.011 39.477 38.487 -0.035 0.000 1.244 62 N HN 0.646 nan 8.380 nan 0.000 0.492 63 N N 1.409 119.879 118.700 -0.383 0.000 2.417 63 N HA 0.498 5.293 4.740 0.091 0.000 0.300 63 N C -1.356 174.112 175.510 -0.070 0.000 1.102 63 N CA -0.737 52.137 53.050 -0.293 0.000 0.886 63 N CB 2.435 40.629 38.487 -0.488 0.000 1.203 63 N HN 0.096 nan 8.380 nan 0.000 0.496 64 V N 1.081 121.046 119.914 0.084 0.000 2.623 64 V HA 0.461 4.636 4.120 0.091 0.000 0.304 64 V C -0.535 175.708 176.094 0.248 0.000 1.054 64 V CA -0.765 61.651 62.300 0.193 0.000 0.882 64 V CB 1.448 33.349 31.823 0.131 0.000 1.002 64 V HN 0.840 nan 8.190 nan 0.000 0.424 65 S N 3.840 119.748 115.700 0.347 0.000 2.568 65 S HA 0.858 5.383 4.470 0.091 0.000 0.302 65 S C -1.155 173.664 174.600 0.365 0.000 1.082 65 S CA -0.625 57.762 58.200 0.312 0.000 1.009 65 S CB 2.270 65.648 63.200 0.297 0.000 1.069 65 S HN 0.593 nan 8.310 nan 0.000 0.500 66 F N 1.460 121.499 119.950 0.148 0.000 2.507 66 F HA 0.709 5.290 4.527 0.090 0.000 0.328 66 F C -0.639 175.243 175.800 0.137 0.000 1.136 66 F CA -0.252 57.833 58.000 0.141 0.000 0.930 66 F CB 1.800 40.858 39.000 0.096 0.000 1.166 66 F HN 0.735 nan 8.300 nan 0.000 0.436 67 S N 5.163 120.655 115.700 -0.348 0.000 2.549 67 S HA 0.658 5.182 4.470 0.091 0.000 0.280 67 S C -0.574 173.873 174.600 -0.255 0.000 1.109 67 S CA -0.938 57.154 58.200 -0.180 0.000 0.905 67 S CB 2.177 65.402 63.200 0.042 0.000 1.081 67 S HN 0.634 nan 8.310 nan 0.000 0.477 68 R N 1.092 121.505 120.500 -0.144 0.000 2.549 68 R HA 0.379 4.774 4.340 0.091 0.000 0.259 68 R C -0.235 176.036 176.300 -0.048 0.000 1.095 68 R CA -1.203 54.854 56.100 -0.072 0.000 1.148 68 R CB 0.293 30.573 30.300 -0.032 0.000 1.181 68 R HN 0.504 nan 8.270 nan 0.000 0.571 69 K N 2.324 122.710 120.400 -0.023 0.000 2.513 69 K HA -0.249 4.126 4.320 0.091 0.000 0.275 69 K C -0.315 176.254 176.600 -0.051 0.000 1.025 69 K CA 0.498 56.765 56.287 -0.033 0.000 1.125 69 K CB -0.280 32.208 32.500 -0.019 0.000 0.843 69 K HN 0.769 nan 8.250 nan 0.000 0.486 70 N N -0.621 118.043 118.700 -0.060 0.000 2.936 70 N HA -0.173 4.621 4.740 0.091 0.000 0.236 70 N C -0.462 174.953 175.510 -0.160 0.000 0.930 70 N CA 1.029 54.023 53.050 -0.093 0.000 0.966 70 N CB -1.530 36.909 38.487 -0.080 0.000 1.090 70 N HN 0.507 nan 8.380 nan 0.000 0.592 71 V N 1.651 121.473 119.914 -0.154 0.000 2.763 71 V HA 0.163 4.338 4.120 0.091 0.000 0.306 71 V C 0.799 176.672 176.094 -0.369 0.000 1.059 71 V CA 0.279 62.438 62.300 -0.234 0.000 1.138 71 V CB 1.179 32.898 31.823 -0.173 0.000 0.940 71 V HN 0.238 nan 8.190 nan 0.000 0.489 72 L N 6.573 127.467 121.223 -0.548 0.000 2.409 72 L HA 0.635 5.029 4.340 0.091 0.000 0.272 72 L C -0.498 175.852 176.870 -0.867 0.000 0.980 72 L CA -0.546 53.809 54.840 -0.808 0.000 0.826 72 L CB 1.350 42.820 42.059 -0.982 0.000 1.268 72 L HN 0.602 nan 8.230 nan 0.000 0.407 73 R N 4.160 124.036 120.500 -1.039 0.000 2.476 73 R HA 0.848 5.242 4.340 0.091 0.000 0.305 73 R C -0.530 175.346 176.300 -0.707 0.000 0.965 73 R CA -0.653 54.973 56.100 -0.790 0.000 0.867 73 R CB 1.999 31.805 30.300 -0.823 0.000 1.176 73 R HN 0.853 nan 8.270 nan 0.000 0.447 74 G N 1.855 110.261 108.800 -0.657 0.000 2.369 74 G HA2 0.104 4.118 3.960 0.091 0.000 0.293 74 G HA3 0.104 4.118 3.960 0.091 0.000 0.293 74 G C -1.851 172.804 174.900 -0.409 0.000 1.301 74 G CA -1.109 43.465 45.100 -0.878 0.000 0.913 74 G HN 0.312 nan 8.290 nan 0.000 0.540 75 L N 0.881 122.011 121.223 -0.154 0.000 2.296 75 L HA 0.587 4.982 4.340 0.091 0.000 0.286 75 L C -0.237 176.607 176.870 -0.044 0.000 1.023 75 L CA -0.714 54.011 54.840 -0.192 0.000 0.812 75 L CB 1.565 43.631 42.059 0.012 0.000 1.223 75 L HN 0.618 nan 8.230 nan 0.000 0.421 76 H N 2.512 121.667 119.070 0.141 0.000 2.589 76 H HA 0.568 5.179 4.556 0.091 0.000 0.335 76 H C -0.366 174.925 175.328 -0.062 0.000 1.019 76 H CA -0.776 55.359 56.048 0.146 0.000 1.213 76 H CB 1.756 31.673 29.762 0.259 0.000 1.472 76 H HN 0.672 nan 8.280 nan 0.000 0.508 77 A N 3.623 126.358 122.820 -0.141 0.000 3.218 77 A HA 0.239 4.614 4.320 0.091 0.000 0.321 77 A C -0.164 177.158 177.584 -0.438 0.000 1.012 77 A CA -0.716 51.183 52.037 -0.229 0.000 0.948 77 A CB -0.289 18.615 19.000 -0.160 0.000 1.050 77 A HN 0.732 nan 8.150 nan 0.000 0.492 78 E N 1.751 121.571 120.200 -0.634 0.000 2.392 78 E HA 0.217 4.622 4.350 0.091 0.000 0.259 78 E C -2.058 173.868 176.600 -1.124 0.000 1.108 78 E CA -1.442 54.263 56.400 -1.159 0.000 0.916 78 E CB 0.719 29.259 29.700 -1.933 0.000 0.989 78 E HN 0.323 nan 8.360 nan 0.000 0.432 79 P HA 0.076 nan 4.420 nan 0.000 0.218 79 P C -1.600 175.596 177.300 -0.174 0.000 1.793 79 P CA -0.100 62.748 63.100 -0.419 0.000 0.941 79 P CB -0.754 30.856 31.700 -0.150 0.000 1.919 80 W N -0.440 120.805 121.300 -0.091 0.000 3.146 80 W HA 0.444 5.167 4.660 0.105 0.000 0.319 80 W C -0.997 175.487 176.519 -0.057 0.000 1.258 80 W CA -0.948 56.342 57.345 -0.092 0.000 1.189 80 W CB 0.076 29.469 29.460 -0.112 0.000 1.412 80 W HN -0.240 nan 8.180 nan 0.000 0.567 81 D N 1.778 122.313 120.400 0.224 0.000 2.339 81 D HA 0.332 5.026 4.640 0.091 0.000 0.245 81 D C -0.584 175.949 176.300 0.390 0.000 1.115 81 D CA -0.187 53.919 54.000 0.178 0.000 0.917 81 D CB 1.417 42.398 40.800 0.301 0.000 1.192 81 D HN 0.332 nan 8.370 nan 0.000 0.428 82 K N 0.696 121.209 120.400 0.189 0.000 2.422 82 K HA 0.292 4.667 4.320 0.091 0.000 0.251 82 K C -1.329 175.422 176.600 0.252 0.000 0.933 82 K CA -0.872 55.631 56.287 0.361 0.000 0.798 82 K CB 2.312 35.011 32.500 0.332 0.000 1.238 82 K HN 0.384 nan 8.250 nan 0.000 0.428 83 Y N 3.436 123.871 120.300 0.226 0.000 2.345 83 Y HA 0.468 5.074 4.550 0.093 0.000 0.331 83 Y C -1.132 174.853 175.900 0.143 0.000 0.959 83 Y CA -0.778 57.418 58.100 0.161 0.000 1.204 83 Y CB 0.618 39.078 38.460 -0.001 0.000 1.135 83 Y HN 0.480 nan 8.280 nan 0.000 0.477 84 I N 4.919 125.292 120.570 -0.328 0.000 2.493 84 I HA 0.597 4.822 4.170 0.091 0.000 0.298 84 I C -0.152 175.673 176.117 -0.487 0.000 0.998 84 I CA -0.472 60.636 61.300 -0.321 0.000 1.137 84 I CB 1.941 39.830 38.000 -0.184 0.000 1.310 84 I HN 0.605 nan 8.210 nan 0.000 0.445 85 S N 3.553 118.977 115.700 -0.461 0.000 2.672 85 S HA 0.653 5.177 4.470 0.091 0.000 0.271 85 S C -1.625 172.793 174.600 -0.302 0.000 1.171 85 S CA -0.513 57.493 58.200 -0.323 0.000 0.817 85 S CB 1.741 64.808 63.200 -0.222 0.000 1.150 85 S HN 0.231 nan 8.310 nan 0.000 0.478 86 V N 2.171 122.007 119.914 -0.129 0.000 2.483 86 V HA 0.731 4.905 4.120 0.091 0.000 0.295 86 V C 1.007 177.157 176.094 0.093 0.000 1.035 86 V CA 0.174 62.463 62.300 -0.019 0.000 0.896 86 V CB 1.221 33.060 31.823 0.027 0.000 0.986 86 V HN 1.078 nan 8.190 nan 0.000 0.447 87 A N 2.916 125.828 122.820 0.154 0.000 2.252 87 A HA 0.242 4.617 4.320 0.091 0.000 0.213 87 A C 0.708 178.487 177.584 0.325 0.000 1.188 87 A CA 0.529 52.697 52.037 0.219 0.000 0.863 87 A CB -0.147 18.944 19.000 0.151 0.000 0.893 87 A HN 0.878 nan 8.150 nan 0.000 0.495 88 D N -2.583 118.022 120.400 0.342 0.000 2.726 88 D HA 0.376 5.071 4.640 0.091 0.000 0.241 88 D C 1.126 177.709 176.300 0.471 0.000 1.150 88 D CA 0.282 54.496 54.000 0.356 0.000 1.089 88 D CB -0.060 40.925 40.800 0.308 0.000 1.260 88 D HN -0.096 nan 8.370 nan 0.000 0.637 89 G N -1.201 107.803 108.800 0.340 0.000 3.026 89 G HA2 0.364 4.379 3.960 0.091 0.000 0.208 89 G HA3 0.364 4.379 3.960 0.091 0.000 0.208 89 G C 0.745 175.660 174.900 0.026 0.000 1.169 89 G CA 0.219 45.454 45.100 0.226 0.000 0.788 89 G HN 0.578 nan 8.290 nan 0.000 0.533 90 G N -0.443 108.376 108.800 0.033 0.000 2.563 90 G HA2 0.518 4.533 3.960 0.091 0.000 0.283 90 G HA3 0.518 4.533 3.960 0.091 0.000 0.283 90 G C -0.521 174.359 174.900 -0.033 0.000 1.309 90 G CA -0.624 44.434 45.100 -0.069 0.000 1.022 90 G HN 0.306 nan 8.290 nan 0.000 0.501 91 K N -1.590 118.780 120.400 -0.050 0.000 2.523 91 K HA 0.521 4.895 4.320 0.091 0.000 0.257 91 K C -1.143 175.456 176.600 -0.000 0.000 0.932 91 K CA -0.757 55.517 56.287 -0.022 0.000 0.812 91 K CB 2.312 34.785 32.500 -0.044 0.000 1.326 91 K HN 0.645 nan 8.250 nan 0.000 0.433 92 V N 0.866 120.796 119.914 0.026 0.000 3.040 92 V HA 0.612 4.787 4.120 0.091 0.000 0.312 92 V C -1.287 174.851 176.094 0.072 0.000 1.115 92 V CA -1.209 61.136 62.300 0.074 0.000 0.998 92 V CB 1.670 33.539 31.823 0.076 0.000 1.042 92 V HN 0.727 nan 8.190 nan 0.000 0.433 93 L N 3.800 125.079 121.223 0.092 0.000 2.295 93 L HA 0.781 5.175 4.340 0.091 0.000 0.288 93 L C 0.706 177.572 176.870 -0.007 0.000 1.079 93 L CA 0.585 55.443 54.840 0.030 0.000 0.830 93 L CB 0.197 42.273 42.059 0.027 0.000 1.200 93 L HN 1.091 nan 8.230 nan 0.000 0.438 94 G N 3.403 112.127 108.800 -0.127 0.000 2.390 94 G HA2 0.518 4.532 3.960 0.091 0.000 0.270 94 G HA3 0.518 4.532 3.960 0.091 0.000 0.270 94 G C -0.658 173.601 174.900 -1.069 0.000 1.211 94 G CA -0.185 44.616 45.100 -0.499 0.000 0.842 94 G HN 0.599 nan 8.290 nan 0.000 0.519 95 T N 2.280 115.996 114.554 -1.398 0.000 2.916 95 T HA 0.519 4.923 4.350 0.091 0.000 0.298 95 T C -1.220 172.796 174.700 -1.140 0.000 1.031 95 T CA -0.399 61.069 62.100 -1.053 0.000 0.993 95 T CB 1.319 69.614 68.868 -0.955 0.000 1.045 95 T HN 0.540 nan 8.240 nan 0.000 0.454 96 W N 1.822 123.067 121.300 -0.093 0.000 2.998 96 W HA 0.662 5.376 4.660 0.090 0.000 0.335 96 W C -1.298 175.173 176.519 -0.079 0.000 1.110 96 W CA -0.838 56.482 57.345 -0.040 0.000 1.230 96 W CB 1.850 31.326 29.460 0.027 0.000 1.405 96 W HN 0.311 nan 8.180 nan 0.000 0.493 97 V N 2.011 121.985 119.914 0.100 0.000 2.577 97 V HA 0.095 4.269 4.120 0.091 0.000 0.303 97 V C -0.369 175.693 176.094 -0.054 0.000 1.042 97 V CA -0.616 61.667 62.300 -0.028 0.000 0.872 97 V CB 2.040 33.794 31.823 -0.115 0.000 0.998 97 V HN 0.373 nan 8.190 nan 0.000 0.423 98 D N 3.898 124.243 120.400 -0.092 0.000 2.343 98 D HA 0.282 4.977 4.640 0.091 0.000 0.255 98 D C 0.412 176.583 176.300 -0.215 0.000 1.187 98 D CA 0.160 54.105 54.000 -0.092 0.000 0.875 98 D CB 1.374 42.142 40.800 -0.054 0.000 1.136 98 D HN 0.496 nan 8.370 nan 0.000 0.469 99 L N 3.514 124.674 121.223 -0.105 0.000 2.857 99 L HA 0.250 4.645 4.340 0.091 0.000 0.249 99 L C 0.936 177.976 176.870 0.282 0.000 1.172 99 L CA -0.257 54.573 54.840 -0.017 0.000 0.980 99 L CB 0.171 42.240 42.059 0.017 0.000 1.299 99 L HN 0.073 nan 8.230 nan 0.000 0.535 100 R N 1.786 122.403 120.500 0.194 0.000 2.441 100 R HA 0.121 4.516 4.340 0.091 0.000 0.284 100 R C 0.453 176.892 176.300 0.231 0.000 1.070 100 R CA -0.360 55.843 56.100 0.171 0.000 1.047 100 R CB 0.843 31.191 30.300 0.080 0.000 1.016 100 R HN 0.148 nan 8.270 nan 0.000 0.477 101 E N 1.782 122.049 120.200 0.111 0.000 2.442 101 E HA 0.199 4.604 4.350 0.091 0.000 0.262 101 E C 0.173 176.805 176.600 0.053 0.000 1.004 101 E CA 0.379 56.799 56.400 0.032 0.000 0.928 101 E CB 0.508 30.196 29.700 -0.021 0.000 0.937 101 E HN 0.750 nan 8.360 nan 0.000 0.446 102 G N 3.308 112.130 108.800 0.038 0.000 2.331 102 G HA2 -0.212 3.803 3.960 0.091 0.000 0.479 102 G HA3 -0.212 3.803 3.960 0.091 0.000 0.479 102 G C 0.113 175.061 174.900 0.080 0.000 1.262 102 G CA -0.120 45.009 45.100 0.047 0.000 1.029 102 G HN 0.583 nan 8.290 nan 0.000 0.487 103 E N -0.413 119.822 120.200 0.058 0.000 2.204 103 E HA -0.067 4.337 4.350 0.091 0.000 0.194 103 E C 2.359 179.001 176.600 0.071 0.000 0.989 103 E CA 1.654 58.088 56.400 0.056 0.000 0.824 103 E CB -0.117 29.602 29.700 0.032 0.000 0.756 103 E HN 0.686 nan 8.360 nan 0.000 0.477 104 T N -1.487 113.112 114.554 0.076 0.000 3.107 104 T HA 0.029 4.433 4.350 0.091 0.000 0.249 104 T C 0.331 175.083 174.700 0.088 0.000 1.096 104 T CA -0.563 61.573 62.100 0.060 0.000 1.012 104 T CB -0.451 68.434 68.868 0.029 0.000 0.977 104 T HN 0.017 nan 8.240 nan 0.000 0.527 105 F N 2.748 122.699 119.950 0.001 0.000 2.590 105 F HA 0.409 4.990 4.527 0.090 0.000 0.389 105 F C 1.463 177.266 175.800 0.006 0.000 1.049 105 F CA 1.072 59.074 58.000 0.003 0.000 1.199 105 F CB -0.187 38.815 39.000 0.003 0.000 1.058 105 F HN 0.397 nan 8.300 nan 0.000 0.556 106 G N 3.179 111.645 108.800 -0.557 0.000 2.175 106 G HA2 -0.307 3.707 3.960 0.091 0.000 0.244 106 G HA3 -0.307 3.707 3.960 0.091 0.000 0.244 106 G C 0.089 174.883 174.900 -0.177 0.000 0.982 106 G CA -0.091 44.761 45.100 -0.414 0.000 0.641 106 G HN 0.696 nan 8.290 nan 0.000 0.527 107 N N 1.523 120.159 118.700 -0.106 0.000 2.492 107 N HA 0.506 5.301 4.740 0.091 0.000 0.260 107 N C 0.663 176.156 175.510 -0.029 0.000 1.215 107 N CA 1.152 54.176 53.050 -0.043 0.000 0.923 107 N CB 1.078 39.556 38.487 -0.015 0.000 1.092 107 N HN 0.706 nan 8.380 nan 0.000 0.448 108 T N -1.740 112.819 114.554 0.009 0.000 2.916 108 T HA 0.642 5.046 4.350 0.091 0.000 0.292 108 T C -1.283 173.526 174.700 0.180 0.000 1.064 108 T CA -0.714 61.418 62.100 0.053 0.000 1.011 108 T CB 1.631 70.478 68.868 -0.034 0.000 1.152 108 T HN 0.379 nan 8.240 nan 0.000 0.510 109 Y N -0.163 120.193 120.300 0.093 0.000 2.552 109 Y HA 0.564 5.168 4.550 0.090 0.000 0.337 109 Y C -1.636 174.420 175.900 0.260 0.000 1.094 109 Y CA -0.829 57.362 58.100 0.152 0.000 1.028 109 Y CB 2.141 40.686 38.460 0.142 0.000 1.321 109 Y HN 0.941 nan 8.280 nan 0.000 0.456 110 Q N 2.766 122.251 119.800 -0.525 0.000 2.345 110 Q HA 0.655 5.050 4.340 0.091 0.000 0.275 110 Q C -1.568 174.072 176.000 -0.601 0.000 1.063 110 Q CA -1.086 54.453 55.803 -0.441 0.000 0.819 110 Q CB 3.025 31.542 28.738 -0.369 0.000 1.356 110 Q HN 0.748 nan 8.270 nan 0.000 0.418 111 T N 0.015 114.428 114.554 -0.235 0.000 2.886 111 T HA 0.330 4.735 4.350 0.091 0.000 0.330 111 T C -1.373 173.331 174.700 0.007 0.000 1.488 111 T CA -0.437 61.592 62.100 -0.118 0.000 1.054 111 T CB 1.500 70.342 68.868 -0.044 0.000 1.348 111 T HN 0.287 nan 8.240 nan 0.000 0.489 112 V N 4.878 124.796 119.914 0.006 0.000 2.508 112 V HA 0.395 4.569 4.120 0.091 0.000 0.281 112 V C 0.140 176.271 176.094 0.061 0.000 1.041 112 V CA 0.030 62.345 62.300 0.024 0.000 1.016 112 V CB 0.360 32.187 31.823 0.007 0.000 0.984 112 V HN 0.611 nan 8.190 nan 0.000 0.478 113 I N 5.525 126.137 120.570 0.070 0.000 2.389 113 I HA 0.473 4.697 4.170 0.091 0.000 0.288 113 I C -0.350 175.790 176.117 0.039 0.000 0.999 113 I CA -0.501 60.841 61.300 0.070 0.000 1.129 113 I CB 1.735 39.795 38.000 0.099 0.000 1.288 113 I HN 0.755 nan 8.210 nan 0.000 0.444 114 D N 4.914 125.336 120.400 0.036 0.000 2.689 114 D HA 0.451 5.146 4.640 0.091 0.000 0.255 114 D C 0.835 177.157 176.300 0.038 0.000 1.113 114 D CA -0.714 53.322 54.000 0.060 0.000 1.115 114 D CB 0.960 41.821 40.800 0.100 0.000 1.334 114 D HN 0.377 nan 8.370 nan 0.000 0.621 115 A N -0.542 122.334 122.820 0.094 0.000 2.125 115 A HA -0.036 4.338 4.320 0.091 0.000 0.219 115 A C 1.699 179.093 177.584 -0.316 0.000 1.156 115 A CA 1.809 53.798 52.037 -0.080 0.000 0.671 115 A CB -1.000 17.905 19.000 -0.158 0.000 0.794 115 A HN 0.586 nan 8.150 nan 0.000 0.459 116 S N -1.763 113.691 115.700 -0.409 0.000 2.605 116 S HA 0.272 4.797 4.470 0.091 0.000 0.217 116 S C 0.311 174.778 174.600 -0.223 0.000 0.958 116 S CA -0.129 57.763 58.200 -0.512 0.000 0.919 116 S CB -0.110 62.620 63.200 -0.782 0.000 0.780 116 S HN 0.471 nan 8.310 nan 0.000 0.507 117 K N 1.380 121.710 120.400 -0.118 0.000 2.422 117 K HA 0.541 4.916 4.320 0.091 0.000 0.251 117 K C -1.060 175.525 176.600 -0.025 0.000 0.933 117 K CA -0.389 55.883 56.287 -0.025 0.000 0.798 117 K CB 1.977 34.486 32.500 0.016 0.000 1.238 117 K HN 0.306 nan 8.250 nan 0.000 0.428 118 S N 3.350 119.069 115.700 0.033 0.000 2.632 118 S HA 0.678 5.203 4.470 0.091 0.000 0.289 118 S C -0.737 173.898 174.600 0.059 0.000 1.115 118 S CA -0.947 57.198 58.200 -0.093 0.000 0.889 118 S CB 1.302 64.314 63.200 -0.314 0.000 1.116 118 S HN 0.412 nan 8.310 nan 0.000 0.486 119 I N 1.705 122.225 120.570 -0.083 0.000 2.533 119 I HA 0.425 4.650 4.170 0.091 0.000 0.290 119 I C -1.375 174.814 176.117 0.120 0.000 1.056 119 I CA -0.481 60.837 61.300 0.031 0.000 1.057 119 I CB 1.652 39.588 38.000 -0.106 0.000 1.240 119 I HN 0.837 nan 8.210 nan 0.000 0.423 120 F N 7.053 127.121 119.950 0.198 0.000 2.410 120 F HA 0.536 5.114 4.527 0.085 0.000 0.349 120 F C -0.453 175.346 175.800 -0.001 0.000 1.117 120 F CA -0.454 57.676 58.000 0.216 0.000 1.104 120 F CB 1.154 40.336 39.000 0.303 0.000 1.122 120 F HN 0.121 nan 8.300 nan 0.000 0.483 121 V N 8.519 128.009 119.914 -0.705 0.000 2.326 121 V HA 0.337 4.512 4.120 0.091 0.000 0.281 121 V C -2.184 173.494 176.094 -0.692 0.000 1.015 121 V CA -1.937 60.054 62.300 -0.514 0.000 0.823 121 V CB 0.971 32.697 31.823 -0.163 0.000 1.009 121 V HN 0.633 nan 8.190 nan 0.000 0.436 122 P HA 0.158 nan 4.420 nan 0.000 0.269 122 P C -0.112 177.093 177.300 -0.158 0.000 1.209 122 P CA -0.466 62.475 63.100 -0.264 0.000 0.776 122 P CB 0.403 32.080 31.700 -0.039 0.000 0.876 123 R N 1.688 122.131 120.500 -0.095 0.000 2.566 123 R HA 0.247 4.641 4.340 0.091 0.000 0.273 123 R C 0.884 177.131 176.300 -0.090 0.000 0.981 123 R CA 0.446 56.484 56.100 -0.103 0.000 1.091 123 R CB -1.236 29.023 30.300 -0.067 0.000 0.924 123 R HN 0.791 nan 8.270 nan 0.000 0.411 124 G N 1.095 109.822 108.800 -0.120 0.000 2.194 124 G HA2 -0.245 3.770 3.960 0.091 0.000 0.236 124 G HA3 -0.245 3.770 3.960 0.091 0.000 0.236 124 G C -0.161 174.707 174.900 -0.054 0.000 0.987 124 G CA -0.061 44.992 45.100 -0.078 0.000 0.635 124 G HN 0.529 nan 8.290 nan 0.000 0.520 125 V N 1.700 121.582 119.914 -0.054 0.000 2.398 125 V HA 0.758 4.933 4.120 0.091 0.000 0.286 125 V C 0.842 176.956 176.094 0.033 0.000 1.026 125 V CA -0.292 62.005 62.300 -0.006 0.000 0.868 125 V CB 1.372 33.194 31.823 -0.001 0.000 0.982 125 V HN 1.072 nan 8.190 nan 0.000 0.443 126 A N 4.401 127.243 122.820 0.036 0.000 2.440 126 A HA 0.493 4.868 4.320 0.091 0.000 0.251 126 A C 0.053 177.712 177.584 0.125 0.000 1.089 126 A CA -0.062 52.001 52.037 0.043 0.000 0.779 126 A CB -0.067 18.932 19.000 -0.002 0.000 1.022 126 A HN 0.868 nan 8.150 nan 0.000 0.492 127 N N 0.554 119.315 118.700 0.102 0.000 2.362 127 N HA 0.696 5.491 4.740 0.091 0.000 0.298 127 N C -0.224 175.229 175.510 -0.096 0.000 1.048 127 N CA 0.492 53.590 53.050 0.079 0.000 0.858 127 N CB 1.767 40.385 38.487 0.219 0.000 1.218 127 N HN 0.889 nan 8.380 nan 0.000 0.488 128 G N 0.665 109.324 108.800 -0.236 0.000 2.649 128 G HA2 0.686 4.700 3.960 0.091 0.000 0.290 128 G HA3 0.686 4.700 3.960 0.091 0.000 0.290 128 G C -1.818 173.055 174.900 -0.044 0.000 1.426 128 G CA -0.753 44.260 45.100 -0.145 0.000 0.794 128 G HN 0.597 nan 8.290 nan 0.000 0.483 129 F N -1.943 117.945 119.950 -0.103 0.000 2.719 129 F HA 0.817 5.399 4.527 0.090 0.000 0.309 129 F C -1.188 174.591 175.800 -0.035 0.000 1.138 129 F CA -1.210 56.761 58.000 -0.050 0.000 0.943 129 F CB 1.952 40.858 39.000 -0.157 0.000 1.304 129 F HN 0.678 nan 8.300 nan 0.000 0.445 130 Q N 1.923 121.864 119.800 0.235 0.000 2.375 130 Q HA 0.705 5.099 4.340 0.091 0.000 0.271 130 Q C -1.775 174.336 176.000 0.186 0.000 1.074 130 Q CA -1.112 54.718 55.803 0.045 0.000 0.808 130 Q CB 2.706 31.477 28.738 0.055 0.000 1.327 130 Q HN 0.786 nan 8.270 nan 0.000 0.441 131 V N 5.822 125.808 119.914 0.121 0.000 2.508 131 V HA 0.055 4.229 4.120 0.091 0.000 0.281 131 V C 0.876 176.986 176.094 0.026 0.000 1.041 131 V CA 0.304 62.664 62.300 0.100 0.000 1.016 131 V CB 0.793 32.650 31.823 0.057 0.000 0.984 131 V HN 0.879 nan 8.190 nan 0.000 0.478 132 L N 3.165 124.394 121.223 0.010 0.000 2.425 132 L HA 0.109 4.504 4.340 0.091 0.000 0.215 132 L C 1.503 178.343 176.870 -0.051 0.000 1.065 132 L CA 0.349 55.180 54.840 -0.014 0.000 0.842 132 L CB 0.062 42.116 42.059 -0.009 0.000 1.033 132 L HN 0.797 nan 8.230 nan 0.000 0.474 133 S N -1.124 114.524 115.700 -0.086 0.000 2.661 133 S HA 0.115 4.639 4.470 0.091 0.000 0.265 133 S C 0.576 175.071 174.600 -0.175 0.000 1.225 133 S CA -0.659 57.444 58.200 -0.162 0.000 0.986 133 S CB 0.832 63.884 63.200 -0.246 0.000 1.008 133 S HN 0.020 nan 8.310 nan 0.000 0.565 134 D N 0.134 120.377 120.400 -0.261 0.000 2.178 134 D HA 0.154 4.848 4.640 0.091 0.000 0.202 134 D C 0.290 176.595 176.300 0.009 0.000 0.974 134 D CA 1.309 55.246 54.000 -0.104 0.000 0.841 134 D CB -0.277 40.522 40.800 -0.000 0.000 0.953 134 D HN 0.611 nan 8.370 nan 0.000 0.478 135 F N -2.568 117.337 119.950 -0.075 0.000 2.713 135 F HA 0.622 5.203 4.527 0.090 0.000 0.311 135 F C -1.046 174.663 175.800 -0.151 0.000 1.141 135 F CA -1.422 56.453 58.000 -0.208 0.000 0.939 135 F CB 1.516 40.357 39.000 -0.264 0.000 1.325 135 F HN -0.298 nan 8.300 nan 0.000 0.453 136 V N 0.860 120.733 119.914 -0.069 0.000 3.048 136 V HA 0.856 5.031 4.120 0.091 0.000 0.303 136 V C -1.510 174.680 176.094 0.160 0.000 1.214 136 V CA -0.522 61.811 62.300 0.055 0.000 0.984 136 V CB 2.014 33.839 31.823 0.004 0.000 1.054 136 V HN 1.509 nan 8.190 nan 0.000 0.430 137 A N 5.176 128.196 122.820 0.334 0.000 2.258 137 A HA 0.729 5.104 4.320 0.091 0.000 0.316 137 A C -1.385 176.358 177.584 0.263 0.000 1.279 137 A CA -0.338 51.939 52.037 0.400 0.000 0.876 137 A CB 0.430 19.665 19.000 0.392 0.000 1.170 137 A HN 1.190 nan 8.150 nan 0.000 0.520 138 Y N 2.751 123.101 120.300 0.083 0.000 2.331 138 Y HA 0.554 5.158 4.550 0.091 0.000 0.338 138 Y C 0.239 176.221 175.900 0.136 0.000 0.976 138 Y CA -0.029 58.062 58.100 -0.016 0.000 1.137 138 Y CB 1.384 39.680 38.460 -0.274 0.000 1.172 138 Y HN 0.598 nan 8.280 nan 0.000 0.478 139 S N 6.815 122.519 115.700 0.008 0.000 2.521 139 S HA 0.685 5.210 4.470 0.091 0.000 0.295 139 S C -1.641 173.014 174.600 0.092 0.000 1.098 139 S CA -0.386 57.879 58.200 0.108 0.000 0.999 139 S CB 0.462 63.706 63.200 0.074 0.000 1.034 139 S HN 0.720 nan 8.310 nan 0.000 0.483 140 Y N 2.000 122.297 120.300 -0.005 0.000 2.597 140 Y HA 0.764 5.371 4.550 0.096 0.000 0.340 140 Y C -1.856 174.108 175.900 0.106 0.000 1.097 140 Y CA -1.464 56.648 58.100 0.019 0.000 1.037 140 Y CB 0.956 39.438 38.460 0.038 0.000 1.305 140 Y HN 0.470 nan 8.280 nan 0.000 0.463 141 L N 4.281 125.609 121.223 0.174 0.000 2.329 141 L HA 0.849 5.244 4.340 0.091 0.000 0.279 141 L C -0.480 176.584 176.870 0.323 0.000 1.014 141 L CA -1.321 53.598 54.840 0.131 0.000 0.814 141 L CB 1.913 44.022 42.059 0.084 0.000 1.257 141 L HN 0.748 nan 8.230 nan 0.000 0.424 142 V N -0.383 119.635 119.914 0.174 0.000 3.040 142 V HA 0.595 4.769 4.120 0.091 0.000 0.312 142 V C -0.491 175.464 176.094 -0.233 0.000 1.115 142 V CA -0.690 61.666 62.300 0.092 0.000 0.998 142 V CB 2.100 33.849 31.823 -0.123 0.000 1.042 142 V HN 0.862 nan 8.190 nan 0.000 0.433 143 N N -0.229 118.188 118.700 -0.472 0.000 2.235 143 N HA 0.362 5.156 4.740 0.091 0.000 0.231 143 N C -0.543 174.625 175.510 -0.570 0.000 1.177 143 N CA -0.137 52.498 53.050 -0.692 0.000 0.874 143 N CB 0.453 38.238 38.487 -1.170 0.000 1.097 143 N HN 0.807 nan 8.380 nan 0.000 0.518 144 D N -0.420 119.596 120.400 -0.640 0.000 2.643 144 D HA 0.331 5.026 4.640 0.091 0.000 0.283 144 D C -1.474 174.252 176.300 -0.955 0.000 1.242 144 D CA -0.475 53.087 54.000 -0.730 0.000 0.863 144 D CB 1.420 42.120 40.800 -0.168 0.000 1.382 144 D HN 0.007 nan 8.370 nan 0.000 0.444 145 Y N 0.291 120.377 120.300 -0.358 0.000 2.328 145 Y HA 0.340 4.911 4.550 0.035 0.000 0.337 145 Y C -0.105 175.681 175.900 -0.191 0.000 0.966 145 Y CA -1.214 56.703 58.100 -0.305 0.000 1.136 145 Y CB 1.376 39.774 38.460 -0.104 0.000 1.170 145 Y HN 0.312 nan 8.280 nan 0.000 0.470 146 W N 3.826 124.962 121.300 -0.273 0.000 2.202 146 W HA 0.624 5.334 4.660 0.083 0.000 0.332 146 W C -0.972 175.682 176.519 0.224 0.000 1.263 146 W CA -0.373 57.025 57.345 0.089 0.000 1.223 146 W CB 0.807 30.343 29.460 0.126 0.000 1.128 146 W HN 0.524 nan 8.180 nan 0.000 0.573 147 A N 6.622 129.383 122.820 -0.099 0.000 2.427 147 A HA 0.288 4.663 4.320 0.091 0.000 0.298 147 A C -0.105 176.902 177.584 -0.962 0.000 1.036 147 A CA -0.709 51.116 52.037 -0.354 0.000 0.701 147 A CB 1.474 20.420 19.000 -0.090 0.000 1.250 147 A HN 0.921 nan 8.150 nan 0.000 0.412 148 L N 1.333 121.937 121.223 -1.032 0.000 2.042 148 L HA -0.142 4.253 4.340 0.091 0.000 0.210 148 L C 2.799 179.440 176.870 -0.381 0.000 1.076 148 L CA 2.188 56.572 54.840 -0.761 0.000 0.749 148 L CB -0.092 41.838 42.059 -0.216 0.000 0.893 148 L HN 1.036 nan 8.230 nan 0.000 0.432 149 E N -0.453 119.592 120.200 -0.259 0.000 2.333 149 E HA -0.248 4.157 4.350 0.091 0.000 0.198 149 E C 1.796 178.267 176.600 -0.215 0.000 1.007 149 E CA 1.025 57.322 56.400 -0.172 0.000 0.845 149 E CB -0.217 29.419 29.700 -0.106 0.000 0.766 149 E HN 0.372 nan 8.360 nan 0.000 0.507 150 L N 0.999 122.032 121.223 -0.317 0.000 2.585 150 L HA 0.157 4.552 4.340 0.091 0.000 0.226 150 L C 2.299 178.705 176.870 -0.774 0.000 1.113 150 L CA 0.658 55.263 54.840 -0.390 0.000 0.876 150 L CB -0.477 41.437 42.059 -0.242 0.000 1.072 150 L HN 0.039 nan 8.230 nan 0.000 0.468 151 K N 0.702 120.694 120.400 -0.679 0.000 2.113 151 K HA -0.172 4.202 4.320 0.091 0.000 0.208 151 K C -0.680 175.761 176.600 -0.266 0.000 1.047 151 K CA 1.529 57.487 56.287 -0.547 0.000 0.928 151 K CB -0.648 31.809 32.500 -0.072 0.000 0.716 151 K HN 0.190 nan 8.250 nan 0.000 0.446 152 P HA -0.209 nan 4.420 nan 0.000 0.222 152 P C 0.387 177.641 177.300 -0.077 0.000 1.142 152 P CA 1.368 64.441 63.100 -0.046 0.000 0.788 152 P CB -0.041 31.625 31.700 -0.055 0.000 0.767 153 K N -2.102 118.150 120.400 -0.246 0.000 2.356 153 K HA -0.011 4.364 4.320 0.091 0.000 0.195 153 K C 0.163 176.719 176.600 -0.074 0.000 1.037 153 K CA 0.111 56.304 56.287 -0.158 0.000 1.014 153 K CB -0.143 32.269 32.500 -0.147 0.000 0.815 153 K HN -0.016 nan 8.250 nan 0.000 0.507 154 Y N 1.758 121.996 120.300 -0.104 0.000 2.314 154 Y HA 0.389 4.994 4.550 0.091 0.000 0.334 154 Y C 0.654 176.205 175.900 -0.583 0.000 1.266 154 Y CA -1.818 56.065 58.100 -0.362 0.000 1.391 154 Y CB 0.382 38.576 38.460 -0.443 0.000 1.306 154 Y HN 0.058 nan 8.280 nan 0.000 0.558 155 A N 2.594 125.128 122.820 -0.477 0.000 2.310 155 A HA 0.775 5.149 4.320 0.091 0.000 0.299 155 A C -1.239 175.885 177.584 -0.768 0.000 1.147 155 A CA -0.319 51.465 52.037 -0.422 0.000 0.818 155 A CB -0.101 18.788 19.000 -0.184 0.000 1.096 155 A HN 0.586 nan 8.150 nan 0.000 0.495 156 F N 0.344 120.267 119.950 -0.045 0.000 2.631 156 F HA 0.609 5.190 4.527 0.091 0.000 0.308 156 F C -0.219 175.553 175.800 -0.046 0.000 1.097 156 F CA -0.827 57.074 58.000 -0.166 0.000 0.952 156 F CB 2.376 40.959 39.000 -0.694 0.000 1.307 156 F HN 0.487 nan 8.300 nan 0.000 0.450 157 V N 2.236 122.261 119.914 0.186 0.000 2.841 157 V HA 0.434 4.609 4.120 0.091 0.000 0.310 157 V C -1.083 175.131 176.094 0.201 0.000 1.090 157 V CA -0.696 61.708 62.300 0.172 0.000 0.930 157 V CB 2.023 33.891 31.823 0.075 0.000 1.014 157 V HN 0.817 nan 8.190 nan 0.000 0.425 158 N N 3.960 122.769 118.700 0.181 0.000 2.468 158 N HA 0.029 4.824 4.740 0.091 0.000 0.265 158 N C 0.945 176.444 175.510 -0.017 0.000 1.199 158 N CA 0.659 53.791 53.050 0.138 0.000 0.928 158 N CB 0.891 39.449 38.487 0.119 0.000 1.059 158 N HN 0.872 nan 8.380 nan 0.000 0.467 159 Y N 3.066 123.367 120.300 0.002 0.000 2.207 159 Y HA -0.071 4.533 4.550 0.091 0.000 0.287 159 Y C 1.590 177.532 175.900 0.070 0.000 1.156 159 Y CA 1.393 59.516 58.100 0.039 0.000 1.182 159 Y CB -0.287 38.012 38.460 -0.269 0.000 0.979 159 Y HN 0.482 nan 8.280 nan 0.000 0.521 160 A N 0.172 122.394 122.820 -0.996 0.000 2.337 160 A HA 0.059 4.434 4.320 0.091 0.000 0.227 160 A C 0.175 177.429 177.584 -0.550 0.000 1.259 160 A CA 0.132 51.709 52.037 -0.767 0.000 0.870 160 A CB -0.600 17.824 19.000 -0.960 0.000 0.927 160 A HN 0.446 nan 8.150 nan 0.000 0.497 161 D N 1.278 121.224 120.400 -0.756 0.000 2.382 161 D HA 0.105 4.800 4.640 0.091 0.000 0.259 161 D C -1.374 174.676 176.300 -0.417 0.000 1.224 161 D CA -1.773 51.595 54.000 -1.052 0.000 0.894 161 D CB 1.175 41.269 40.800 -1.177 0.000 1.127 161 D HN 0.147 nan 8.370 nan 0.000 0.487 162 P HA -0.090 nan 4.420 nan 0.000 0.237 162 P C 0.978 178.230 177.300 -0.081 0.000 1.178 162 P CA 0.456 63.493 63.100 -0.105 0.000 0.766 162 P CB 0.106 31.787 31.700 -0.031 0.000 0.876 163 S N -0.923 114.724 115.700 -0.088 0.000 2.489 163 S HA 0.020 4.544 4.470 0.091 0.000 0.228 163 S C 0.988 175.544 174.600 -0.073 0.000 0.995 163 S CA -0.155 58.016 58.200 -0.049 0.000 0.934 163 S CB -1.109 62.090 63.200 -0.003 0.000 0.771 163 S HN 0.048 nan 8.310 nan 0.000 0.522 164 L N 2.441 123.593 121.223 -0.118 0.000 2.453 164 L HA 0.220 4.614 4.340 0.091 0.000 0.272 164 L C 0.505 177.300 176.870 -0.124 0.000 1.182 164 L CA -0.246 54.519 54.840 -0.126 0.000 0.858 164 L CB 0.209 42.178 42.059 -0.149 0.000 1.120 164 L HN 0.120 nan 8.230 nan 0.000 0.474 165 D N 4.660 124.989 120.400 -0.119 0.000 2.934 165 D HA 0.251 4.946 4.640 0.091 0.000 0.237 165 D C -0.333 175.871 176.300 -0.161 0.000 1.158 165 D CA 0.010 53.944 54.000 -0.110 0.000 0.971 165 D CB -0.289 40.465 40.800 -0.077 0.000 1.123 165 D HN 0.358 nan 8.370 nan 0.000 0.467 166 I N -2.300 118.136 120.570 -0.224 0.000 3.074 166 I HA 0.639 4.864 4.170 0.091 0.000 0.310 166 I C -0.947 174.972 176.117 -0.330 0.000 1.153 166 I CA -1.325 59.764 61.300 -0.352 0.000 0.993 166 I CB 2.287 39.947 38.000 -0.567 0.000 1.237 166 I HN -0.338 nan 8.210 nan 0.000 0.443 167 K N 3.717 123.897 120.400 -0.368 0.000 2.535 167 K HA 0.422 4.797 4.320 0.091 0.000 0.253 167 K C -1.945 174.497 176.600 -0.264 0.000 0.953 167 K CA -0.358 55.786 56.287 -0.238 0.000 0.863 167 K CB 0.679 33.100 32.500 -0.133 0.000 1.111 167 K HN 0.697 nan 8.250 nan 0.000 0.431 168 W N 2.473 123.732 121.300 -0.068 0.000 2.126 168 W HA 0.126 4.840 4.660 0.090 0.000 0.346 168 W C 1.649 178.134 176.519 -0.058 0.000 1.279 168 W CA -0.321 56.982 57.345 -0.069 0.000 1.259 168 W CB 0.687 30.120 29.460 -0.046 0.000 1.133 168 W HN 0.719 nan 8.180 nan 0.000 0.592 169 E N 1.082 121.421 120.200 0.232 0.000 2.110 169 E HA -0.226 4.178 4.350 0.091 0.000 0.193 169 E C 0.326 176.978 176.600 0.087 0.000 0.988 169 E CA 1.435 57.899 56.400 0.107 0.000 0.804 169 E CB -0.065 29.680 29.700 0.075 0.000 0.745 169 E HN 0.282 nan 8.360 nan 0.000 0.458 170 N N 0.041 118.800 118.700 0.098 0.000 2.839 170 N HA -0.004 4.791 4.740 0.091 0.000 0.230 170 N C -0.132 175.389 175.510 0.019 0.000 1.388 170 N CA -0.161 52.914 53.050 0.041 0.000 0.747 170 N CB 0.250 38.738 38.487 0.001 0.000 1.411 170 N HN 0.144 nan 8.380 nan 0.000 0.556 171 L N 1.536 122.801 121.223 0.070 0.000 2.072 171 L HA 0.065 4.459 4.340 0.091 0.000 0.205 171 L C 1.050 177.938 176.870 0.030 0.000 1.079 171 L CA 1.954 56.828 54.840 0.057 0.000 0.752 171 L CB -0.175 41.962 42.059 0.130 0.000 0.906 171 L HN 0.398 nan 8.230 nan 0.000 0.436 172 E N 0.298 120.512 120.200 0.024 0.000 2.204 172 E HA -0.157 4.248 4.350 0.091 0.000 0.194 172 E C 1.170 177.768 176.600 -0.004 0.000 0.989 172 E CA 0.952 57.360 56.400 0.013 0.000 0.824 172 E CB 0.051 29.758 29.700 0.011 0.000 0.756 172 E HN 0.577 nan 8.360 nan 0.000 0.477 173 E N -0.064 120.123 120.200 -0.021 0.000 2.569 173 E HA 0.320 4.725 4.350 0.091 0.000 0.205 173 E C -0.419 176.133 176.600 -0.079 0.000 1.006 173 E CA -0.313 56.063 56.400 -0.040 0.000 0.985 173 E CB 0.958 30.639 29.700 -0.032 0.000 1.060 173 E HN 0.092 nan 8.360 nan 0.000 0.460 174 A N 1.765 124.519 122.820 -0.110 0.000 2.462 174 A HA 0.146 4.521 4.320 0.091 0.000 0.243 174 A C 0.070 177.522 177.584 -0.220 0.000 1.076 174 A CA -0.123 51.784 52.037 -0.216 0.000 0.773 174 A CB 0.356 19.151 19.000 -0.342 0.000 1.010 174 A HN 0.101 nan 8.150 nan 0.000 0.493 175 E N 1.115 121.168 120.200 -0.245 0.000 2.081 175 E HA 0.459 4.864 4.350 0.091 0.000 0.276 175 E C -0.511 175.906 176.600 -0.305 0.000 0.950 175 E CA -0.293 55.976 56.400 -0.217 0.000 0.776 175 E CB 0.866 30.471 29.700 -0.160 0.000 1.094 175 E HN 0.771 nan 8.360 nan 0.000 0.402 176 V N 1.726 121.456 119.914 -0.307 0.000 3.074 176 V HA 0.758 4.933 4.120 0.091 0.000 0.314 176 V C 0.042 175.996 176.094 -0.234 0.000 1.117 176 V CA -0.639 61.437 62.300 -0.374 0.000 1.014 176 V CB 1.585 33.060 31.823 -0.580 0.000 1.057 176 V HN 0.658 nan 8.190 nan 0.000 0.438 177 S N 0.578 116.150 115.700 -0.215 0.000 2.614 177 S HA 0.333 4.858 4.470 0.091 0.000 0.265 177 S C 0.709 175.229 174.600 -0.134 0.000 1.303 177 S CA 0.114 58.229 58.200 -0.142 0.000 1.000 177 S CB 0.887 64.020 63.200 -0.111 0.000 0.935 177 S HN 0.853 nan 8.310 nan 0.000 0.551 178 E N 1.006 121.145 120.200 -0.102 0.000 2.110 178 E HA -0.145 4.259 4.350 0.091 0.000 0.193 178 E C 2.316 178.829 176.600 -0.145 0.000 0.988 178 E CA 1.214 57.557 56.400 -0.095 0.000 0.804 178 E CB -0.464 29.197 29.700 -0.066 0.000 0.745 178 E HN 0.819 nan 8.360 nan 0.000 0.458 179 A N 1.809 124.524 122.820 -0.176 0.000 1.902 179 A HA -0.211 4.163 4.320 0.091 0.000 0.217 179 A C 1.721 178.940 177.584 -0.608 0.000 1.181 179 A CA 1.731 53.578 52.037 -0.316 0.000 0.623 179 A CB -0.284 18.581 19.000 -0.226 0.000 0.818 179 A HN 0.071 nan 8.150 nan 0.000 0.443 180 D N -0.516 119.662 120.400 -0.371 0.000 2.224 180 D HA -0.065 4.630 4.640 0.091 0.000 0.205 180 D C 1.781 178.024 176.300 -0.095 0.000 0.965 180 D CA 0.638 54.470 54.000 -0.280 0.000 0.852 180 D CB -0.208 40.508 40.800 -0.139 0.000 0.947 180 D HN 0.337 nan 8.370 nan 0.000 0.494 181 E N 0.564 120.722 120.200 -0.069 0.000 2.204 181 E HA -0.070 4.334 4.350 0.091 0.000 0.195 181 E C 0.930 177.545 176.600 0.024 0.000 0.990 181 E CA 0.624 57.061 56.400 0.062 0.000 0.821 181 E CB 0.015 29.726 29.700 0.018 0.000 0.750 181 E HN 0.330 nan 8.360 nan 0.000 0.477 182 N N 0.077 118.719 118.700 -0.096 0.000 2.187 182 N HA -0.014 4.781 4.740 0.091 0.000 0.212 182 N C -0.039 175.482 175.510 0.019 0.000 1.152 182 N CA -0.053 52.969 53.050 -0.047 0.000 0.872 182 N CB 0.378 38.820 38.487 -0.075 0.000 1.025 182 N HN 0.156 nan 8.380 nan 0.000 0.514 183 H N 1.820 120.951 119.070 0.102 0.000 2.852 183 H HA 0.140 4.751 4.556 0.091 0.000 0.362 183 H C -1.779 173.674 175.328 0.208 0.000 1.122 183 H CA -0.999 55.136 56.048 0.145 0.000 1.419 183 H CB -0.038 29.832 29.762 0.180 0.000 1.401 183 H HN 0.095 nan 8.280 nan 0.000 0.609 184 P HA 0.010 nan 4.420 nan 0.000 0.272 184 P C -0.037 177.512 177.300 0.415 0.000 1.223 184 P CA -0.129 63.161 63.100 0.317 0.000 0.784 184 P CB 0.465 32.311 31.700 0.243 0.000 0.923 185 F N 0.716 120.718 119.950 0.087 0.000 2.440 185 F HA 0.035 4.616 4.527 0.091 0.000 0.323 185 F C 2.050 177.905 175.800 0.091 0.000 1.192 185 F CA -0.314 57.728 58.000 0.070 0.000 1.252 185 F CB -0.614 38.411 39.000 0.041 0.000 1.214 185 F HN 0.165 nan 8.300 nan 0.000 0.578 186 L N 2.184 123.526 121.223 0.198 0.000 2.079 186 L HA -0.201 4.194 4.340 0.091 0.000 0.210 186 L C 2.408 179.423 176.870 0.242 0.000 1.081 186 L CA 1.796 56.742 54.840 0.177 0.000 0.752 186 L CB -0.841 41.267 42.059 0.082 0.000 0.896 186 L HN 0.692 nan 8.230 nan 0.000 0.433 187 K N -1.896 118.635 120.400 0.219 0.000 2.442 187 K HA -0.128 4.246 4.320 0.091 0.000 0.198 187 K C 0.450 177.132 176.600 0.137 0.000 1.044 187 K CA 1.527 57.915 56.287 0.168 0.000 0.948 187 K CB -0.280 32.307 32.500 0.145 0.000 0.762 187 K HN 0.342 nan 8.250 nan 0.000 0.472 188 D N 1.237 121.734 120.400 0.161 0.000 2.395 188 D HA 0.087 4.782 4.640 0.091 0.000 0.213 188 D C -0.404 175.976 176.300 0.133 0.000 1.110 188 D CA -0.035 54.040 54.000 0.125 0.000 0.835 188 D CB 0.833 41.706 40.800 0.121 0.000 0.965 188 D HN -0.040 nan 8.370 nan 0.000 0.505 189 V N 1.554 121.572 119.914 0.173 0.000 2.432 189 V HA 0.106 4.281 4.120 0.091 0.000 0.275 189 V C 0.523 176.688 176.094 0.118 0.000 1.043 189 V CA -0.865 61.544 62.300 0.182 0.000 0.925 189 V CB 1.735 33.722 31.823 0.272 0.000 0.985 189 V HN -0.127 nan 8.190 nan 0.000 0.466 190 K N 6.794 127.230 120.400 0.060 0.000 2.349 190 K HA 0.291 4.665 4.320 0.091 0.000 0.288 190 K C -2.397 174.194 176.600 -0.015 0.000 1.058 190 K CA -1.339 54.938 56.287 -0.017 0.000 0.953 190 K CB 0.670 33.165 32.500 -0.009 0.000 0.997 190 K HN 0.400 nan 8.250 nan 0.000 0.477 191 P HA -0.028 nan 4.420 nan 0.000 0.268 191 P C -0.889 176.411 177.300 0.000 0.000 1.205 191 P CA 0.029 63.074 63.100 -0.092 0.000 0.771 191 P CB 0.457 31.894 31.700 -0.439 0.000 0.858 192 L N 3.942 125.209 121.223 0.073 0.000 2.319 192 L HA 0.277 4.672 4.340 0.091 0.000 0.280 192 L C 1.220 178.102 176.870 0.021 0.000 1.099 192 L CA -0.190 54.670 54.840 0.033 0.000 0.828 192 L CB 0.194 42.269 42.059 0.025 0.000 1.150 192 L HN 0.290 nan 8.230 nan 0.000 0.442 193 R N 2.559 123.062 120.500 0.004 0.000 2.532 193 R HA 0.185 4.580 4.340 0.091 0.000 0.272 193 R C 1.053 177.356 176.300 0.004 0.000 1.032 193 R CA -0.870 55.232 56.100 0.002 0.000 1.089 193 R CB 1.064 31.361 30.300 -0.004 0.000 1.098 193 R HN 0.543 nan 8.270 nan 0.000 0.526 194 K N 0.896 121.300 120.400 0.006 0.000 2.228 194 K HA -0.244 4.131 4.320 0.091 0.000 0.205 194 K C 0.669 177.273 176.600 0.007 0.000 1.045 194 K CA 1.959 58.250 56.287 0.007 0.000 0.931 194 K CB 0.053 32.559 32.500 0.009 0.000 0.727 194 K HN 0.460 nan 8.250 nan 0.000 0.458 195 E N 1.179 121.382 120.200 0.006 0.000 2.150 195 E HA -0.116 4.289 4.350 0.091 0.000 0.193 195 E C 1.281 177.887 176.600 0.009 0.000 0.985 195 E CA 1.399 57.804 56.400 0.007 0.000 0.814 195 E CB 0.021 29.724 29.700 0.005 0.000 0.752 195 E HN 0.460 nan 8.360 nan 0.000 0.466 196 D N -0.448 119.955 120.400 0.005 0.000 2.348 196 D HA 0.103 4.798 4.640 0.091 0.000 0.211 196 D C 0.378 176.676 176.300 -0.003 0.000 0.998 196 D CA 0.157 54.159 54.000 0.004 0.000 0.873 196 D CB 0.346 41.145 40.800 -0.003 0.000 0.925 196 D HN 0.010 nan 8.370 nan 0.000 0.524 197 L N 0.000 121.220 121.223 -0.005 0.000 2.949 197 L HA 0.000 4.395 4.340 0.091 0.000 0.249 197 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 197 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 197 L HN 0.000 nan 8.230 nan 0.000 0.502