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 1ryf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXIADVFLIC DATA SEQUENCE FSLVSPASFE NVRAKWYPEV RHHCPNTPII LVGTKLDLRD DKDTIEKLKE DATA SEQUENCE KKLTPITYPQ GLAMAKEIGA VKYLECSALT QRGLKTVFDE AIRAVLCPPP DATA SEQUENCE V VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.309 176.300 0.015 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.606 32.600 0.011 0.000 1.302 2 Q N 1.501 121.313 119.800 0.019 0.000 2.296 2 Q HA 0.665 5.005 4.340 0.000 0.000 0.262 2 Q C -0.244 175.773 176.000 0.028 0.000 0.981 2 Q CA -0.207 55.609 55.803 0.023 0.000 0.905 2 Q CB 1.579 30.331 28.738 0.024 0.000 1.186 2 Q HN 0.671 nan 8.270 nan 0.000 0.399 3 A N 4.282 127.120 122.820 0.030 0.000 2.328 3 A HA 0.566 4.887 4.320 0.000 0.000 0.284 3 A C -0.458 177.152 177.584 0.043 0.000 1.160 3 A CA -0.394 51.666 52.037 0.039 0.000 0.818 3 A CB 0.390 19.414 19.000 0.041 0.000 1.087 3 A HN 0.759 nan 8.150 nan 0.000 0.504 4 I N 1.769 122.372 120.570 0.056 0.000 2.498 4 I HA 0.325 4.496 4.170 0.000 0.000 0.290 4 I C -0.097 176.068 176.117 0.080 0.000 1.032 4 I CA -0.513 60.820 61.300 0.055 0.000 1.073 4 I CB 2.246 40.279 38.000 0.056 0.000 1.251 4 I HN 0.702 nan 8.210 nan 0.000 0.426 5 K N 5.746 126.182 120.400 0.059 0.000 2.240 5 K HA 0.502 4.822 4.320 0.000 0.000 0.271 5 K C -1.260 175.362 176.600 0.036 0.000 1.018 5 K CA -0.378 55.963 56.287 0.090 0.000 0.874 5 K CB 1.407 33.910 32.500 0.004 0.000 1.098 5 K HN 0.692 nan 8.250 nan 0.000 0.458 6 C N 4.882 124.259 119.300 0.129 0.000 2.369 6 C HA 0.636 5.096 4.460 0.000 0.000 0.322 6 C C -0.934 174.122 174.990 0.110 0.000 1.258 6 C CA -0.485 58.567 59.018 0.057 0.000 1.487 6 C CB 0.509 28.318 27.740 0.116 0.000 2.165 6 C HN 0.607 nan 8.230 nan 0.000 0.483 7 V N 6.801 126.674 119.914 -0.067 0.000 2.417 7 V HA 0.505 4.625 4.120 0.000 0.000 0.291 7 V C -0.196 175.988 176.094 0.151 0.000 1.024 7 V CA -0.354 61.973 62.300 0.044 0.000 0.861 7 V CB 1.719 33.463 31.823 -0.132 0.000 0.985 7 V HN 0.756 nan 8.190 nan 0.000 0.436 8 V N 6.173 126.195 119.914 0.180 0.000 2.370 8 V HA 0.675 4.796 4.120 0.000 0.000 0.283 8 V C -0.103 176.019 176.094 0.046 0.000 1.023 8 V CA -0.456 61.915 62.300 0.119 0.000 0.857 8 V CB 1.626 33.518 31.823 0.114 0.000 0.985 8 V HN 0.755 nan 8.190 nan 0.000 0.443 9 V N 1.835 121.709 119.914 -0.067 0.000 3.102 9 V HA 1.163 5.283 4.120 0.000 0.000 0.312 9 V C -0.060 175.605 176.094 -0.714 0.000 1.135 9 V CA -0.069 62.003 62.300 -0.381 0.000 1.022 9 V CB 1.727 33.361 31.823 -0.315 0.000 1.056 9 V HN 1.476 nan 8.190 nan 0.000 0.436 10 G N 0.808 108.747 108.800 -1.435 0.000 2.350 10 G HA2 0.347 4.307 3.960 0.000 0.000 0.304 10 G HA3 0.347 4.307 3.960 0.000 0.000 0.304 10 G C -1.774 172.748 174.900 -0.630 0.000 1.421 10 G CA -0.658 43.693 45.100 -1.247 0.000 0.934 10 G HN 0.921 nan 8.290 nan 0.000 0.632 11 D N -0.094 120.321 120.400 0.024 0.000 2.400 11 D HA 0.449 5.089 4.640 0.000 0.000 0.238 11 D C 1.347 177.740 176.300 0.155 0.000 1.157 11 D CA 1.222 55.414 54.000 0.320 0.000 0.889 11 D CB 0.671 41.679 40.800 0.346 0.000 1.199 11 D HN 0.760 nan 8.370 nan 0.000 0.436 12 G N -0.183 108.726 108.800 0.181 0.000 2.414 12 G HA2 0.332 4.293 3.960 0.000 0.000 0.236 12 G HA3 0.332 4.293 3.960 0.000 0.000 0.236 12 G C 0.733 175.699 174.900 0.111 0.000 1.293 12 G CA 0.202 45.379 45.100 0.128 0.000 0.869 12 G HN 0.919 nan 8.290 nan 0.000 0.556 13 A N 0.098 122.972 122.820 0.090 0.000 2.899 13 A HA -0.207 4.113 4.320 0.000 0.000 0.257 13 A C 1.823 179.454 177.584 0.079 0.000 1.335 13 A CA 2.075 54.163 52.037 0.084 0.000 0.924 13 A CB -2.194 16.859 19.000 0.087 0.000 1.105 13 A HN 2.245 nan 8.150 nan 0.000 0.765 14 V N -3.768 116.187 119.914 0.068 0.000 3.129 14 V HA 0.524 4.644 4.120 0.000 0.000 0.259 14 V C 1.779 177.890 176.094 0.029 0.000 1.116 14 V CA 1.440 63.772 62.300 0.054 0.000 1.127 14 V CB -0.108 31.746 31.823 0.051 0.000 0.742 14 V HN 2.502 nan 8.190 nan 0.000 0.474 15 G N 0.258 109.079 108.800 0.035 0.000 2.145 15 G HA2 -0.183 3.778 3.960 0.000 0.000 0.145 15 G HA3 -0.183 3.778 3.960 0.000 0.000 0.145 15 G C 0.493 175.403 174.900 0.018 0.000 1.017 15 G CA 0.240 45.365 45.100 0.042 0.000 0.682 15 G HN 0.461 nan 8.290 nan 0.000 0.504 16 K N -0.321 120.081 120.400 0.004 0.000 2.026 16 K HA -0.051 4.270 4.320 0.000 0.000 0.208 16 K C 2.537 179.136 176.600 -0.001 0.000 1.048 16 K CA 1.849 58.138 56.287 0.002 0.000 0.929 16 K CB -0.231 32.266 32.500 -0.006 0.000 0.713 16 K HN 0.309 nan 8.250 nan 0.000 0.439 17 T N 0.869 115.417 114.554 -0.010 0.000 2.737 17 T HA -0.136 4.214 4.350 0.000 0.000 0.265 17 T C 2.169 176.777 174.700 -0.153 0.000 1.038 17 T CA 1.092 63.160 62.100 -0.053 0.000 1.144 17 T CB -0.349 68.510 68.868 -0.014 0.000 0.866 17 T HN 0.285 nan 8.240 nan 0.000 0.434 18 C N 0.940 120.165 119.300 -0.124 0.000 2.440 18 C HA 0.060 4.521 4.460 0.000 0.000 0.278 18 C C 2.611 177.555 174.990 -0.076 0.000 1.295 18 C CA 0.080 58.982 59.018 -0.194 0.000 1.738 18 C CB -1.363 26.277 27.740 -0.166 0.000 1.987 18 C HN 0.506 nan 8.230 nan 0.000 0.492 19 L N 0.884 122.113 121.223 0.010 0.000 1.978 19 L HA -0.198 4.143 4.340 0.000 0.000 0.218 19 L C 2.370 179.270 176.870 0.050 0.000 1.075 19 L CA 2.097 56.985 54.840 0.080 0.000 0.767 19 L CB -0.688 41.426 42.059 0.092 0.000 0.890 19 L HN 0.313 nan 8.230 nan 0.000 0.434 20 L N -1.147 120.038 121.223 -0.063 0.000 2.046 20 L HA -0.231 4.109 4.340 0.000 0.000 0.208 20 L C 2.549 179.156 176.870 -0.438 0.000 1.077 20 L CA 1.558 56.260 54.840 -0.229 0.000 0.747 20 L CB -0.535 41.335 42.059 -0.316 0.000 0.896 20 L HN 0.330 nan 8.230 nan 0.000 0.432 21 I N -0.927 119.329 120.570 -0.524 0.000 2.252 21 I HA -0.277 3.893 4.170 0.000 0.000 0.245 21 I C 2.861 178.834 176.117 -0.240 0.000 1.102 21 I CA 1.231 62.253 61.300 -0.464 0.000 1.385 21 I CB -0.223 37.535 38.000 -0.404 0.000 1.064 21 I HN 0.197 nan 8.210 nan 0.000 0.414 22 S N 0.013 115.633 115.700 -0.133 0.000 2.368 22 S HA -0.261 4.209 4.470 0.000 0.000 0.225 22 S C 2.168 176.766 174.600 -0.002 0.000 1.030 22 S CA 1.401 59.594 58.200 -0.011 0.000 0.999 22 S CB -0.385 62.892 63.200 0.127 0.000 0.844 22 S HN 0.480 nan 8.310 nan 0.000 0.459 23 Y N 2.471 122.677 120.300 -0.157 0.000 2.163 23 Y HA -0.107 4.443 4.550 0.000 0.000 0.288 23 Y C 2.817 178.563 175.900 -0.258 0.000 1.136 23 Y CA 2.337 60.300 58.100 -0.228 0.000 1.147 23 Y CB -1.120 37.047 38.460 -0.488 0.000 0.987 23 Y HN 0.486 nan 8.280 nan 0.000 0.509 24 T N -3.785 110.526 114.554 -0.406 0.000 2.942 24 T HA -0.090 4.261 4.350 0.000 0.000 0.265 24 T C 1.639 176.151 174.700 -0.314 0.000 1.062 24 T CA 1.453 63.292 62.100 -0.436 0.000 1.139 24 T CB -0.924 67.779 68.868 -0.274 0.000 0.883 24 T HN 0.476 nan 8.240 nan 0.000 0.468 25 T N -1.647 112.764 114.554 -0.238 0.000 3.022 25 T HA 0.224 4.575 4.350 0.000 0.000 0.250 25 T C 1.031 175.649 174.700 -0.138 0.000 1.060 25 T CA 0.129 62.128 62.100 -0.169 0.000 1.013 25 T CB -0.304 68.484 68.868 -0.132 0.000 0.982 25 T HN 0.329 nan 8.240 nan 0.000 0.508 26 N N 1.010 119.625 118.700 -0.142 0.000 2.878 26 N HA -0.129 4.611 4.740 0.000 0.000 0.247 26 N C -0.163 175.329 175.510 -0.030 0.000 1.021 26 N CA 1.001 54.000 53.050 -0.085 0.000 0.873 26 N CB -1.484 36.949 38.487 -0.091 0.000 1.128 26 N HN 0.877 nan 8.380 nan 0.000 0.571 27 A N 0.178 122.983 122.820 -0.025 0.000 2.374 27 A HA 0.631 4.951 4.320 0.000 0.000 0.305 27 A C -0.487 177.128 177.584 0.052 0.000 1.053 27 A CA -0.592 51.459 52.037 0.023 0.000 0.726 27 A CB 0.885 19.887 19.000 0.002 0.000 1.229 27 A HN 0.174 nan 8.150 nan 0.000 0.431 28 F N 5.021 124.953 119.950 -0.030 0.000 2.504 28 F HA 0.478 5.005 4.527 0.000 0.000 0.369 28 F C -1.625 174.164 175.800 -0.019 0.000 1.082 28 F CA -1.495 56.490 58.000 -0.025 0.000 1.216 28 F CB 0.792 39.784 39.000 -0.014 0.000 1.108 28 F HN 0.379 nan 8.300 nan 0.000 0.554 29 P HA 0.193 nan 4.420 nan 0.000 0.276 29 P C 0.074 177.236 177.300 -0.229 0.000 1.243 29 P CA -0.254 62.657 63.100 -0.315 0.000 0.768 29 P CB 1.241 32.734 31.700 -0.344 0.000 0.856 30 G N 2.515 111.302 108.800 -0.022 0.000 3.371 30 G HA2 0.098 4.058 3.960 0.000 0.000 0.248 30 G HA3 0.098 4.058 3.960 0.000 0.000 0.248 30 G C 0.142 175.062 174.900 0.034 0.000 1.161 30 G CA -0.214 44.916 45.100 0.051 0.000 0.796 30 G HN 0.510 nan 8.290 nan 0.000 0.539 31 E N -0.781 119.421 120.200 0.004 0.000 2.392 31 E HA 0.249 4.599 4.350 0.000 0.000 0.269 31 E C -1.514 175.122 176.600 0.059 0.000 0.924 31 E CA -1.156 55.269 56.400 0.041 0.000 0.784 31 E CB 1.774 31.492 29.700 0.030 0.000 1.292 31 E HN 0.029 nan 8.360 nan 0.000 0.447 32 Y N 1.890 122.177 120.300 -0.022 0.000 2.511 32 Y HA 0.064 4.615 4.550 0.001 0.000 0.332 32 Y C -0.425 175.456 175.900 -0.031 0.000 1.177 32 Y CA -0.028 58.056 58.100 -0.026 0.000 1.422 32 Y CB 0.378 38.823 38.460 -0.025 0.000 1.271 32 Y HN 0.277 nan 8.280 nan 0.000 0.550 33 I N 8.958 128.982 120.570 -0.911 0.000 2.405 33 I HA 0.262 4.432 4.170 0.000 0.000 0.280 33 I C -2.205 173.371 176.117 -0.903 0.000 1.027 33 I CA -2.531 58.375 61.300 -0.657 0.000 1.161 33 I CB 0.488 38.330 38.000 -0.264 0.000 1.300 33 I HN 0.517 nan 8.210 nan 0.000 0.463 34 P HA 0.133 nan 4.420 nan 0.000 0.271 34 P C 1.149 178.270 177.300 -0.297 0.000 1.233 34 P CA -0.071 62.739 63.100 -0.484 0.000 0.789 34 P CB 0.770 32.248 31.700 -0.371 0.000 0.951 35 T N 0.186 114.662 114.554 -0.130 0.000 2.946 35 T HA -0.141 4.209 4.350 0.000 0.000 0.271 35 T C 1.888 176.532 174.700 -0.094 0.000 1.104 35 T CA 1.367 63.433 62.100 -0.058 0.000 1.114 35 T CB -1.020 67.854 68.868 0.010 0.000 0.867 35 T HN 0.364 nan 8.240 nan 0.000 0.513 36 V N 1.010 120.808 119.914 -0.194 0.000 2.230 36 V HA -0.195 3.925 4.120 0.000 0.000 0.256 36 V C 1.200 177.222 176.094 -0.119 0.000 1.064 36 V CA 1.795 63.950 62.300 -0.242 0.000 1.050 36 V CB -0.980 30.534 31.823 -0.515 0.000 0.666 36 V HN 0.505 nan 8.190 nan 0.000 0.457 37 F N 1.300 121.149 119.950 -0.169 0.000 2.444 37 F HA 0.372 4.899 4.527 0.000 0.000 0.360 37 F C 0.865 176.480 175.800 -0.308 0.000 1.106 37 F CA -0.062 57.746 58.000 -0.319 0.000 1.170 37 F CB 0.813 39.588 39.000 -0.375 0.000 1.113 37 F HN 0.634 nan 8.300 nan 0.000 0.521 38 D N 0.871 121.179 120.400 -0.153 0.000 2.469 38 D HA 0.011 4.652 4.640 0.000 0.000 0.213 38 D C -0.283 175.839 176.300 -0.296 0.000 1.135 38 D CA -0.074 53.861 54.000 -0.107 0.000 0.834 38 D CB 0.057 40.878 40.800 0.036 0.000 1.009 38 D HN 0.465 nan 8.370 nan 0.000 0.507 39 N N -0.523 117.766 118.700 -0.686 0.000 2.396 39 N HA 0.269 5.009 4.740 0.000 0.000 0.275 39 N C -1.593 173.297 175.510 -1.034 0.000 1.218 39 N CA -0.500 52.002 53.050 -0.913 0.000 0.812 39 N CB 1.447 38.958 38.487 -1.626 0.000 1.592 39 N HN -0.094 nan 8.380 nan 0.000 0.480 40 Y N -0.595 119.447 120.300 -0.429 0.000 2.605 40 Y HA 0.624 5.175 4.550 0.000 0.000 0.343 40 Y C -0.034 175.692 175.900 -0.290 0.000 1.036 40 Y CA -0.705 57.195 58.100 -0.335 0.000 1.065 40 Y CB 2.555 40.861 38.460 -0.256 0.000 1.288 40 Y HN 0.535 nan 8.280 nan 0.000 0.481 41 S N 0.422 116.069 115.700 -0.089 0.000 2.569 41 S HA 0.920 5.390 4.470 0.000 0.000 0.280 41 S C -1.479 173.063 174.600 -0.097 0.000 1.111 41 S CA -0.749 57.395 58.200 -0.094 0.000 0.887 41 S CB 1.947 65.079 63.200 -0.113 0.000 1.095 41 S HN 0.793 nan 8.310 nan 0.000 0.476 42 A N 2.132 124.909 122.820 -0.071 0.000 2.517 42 A HA 0.632 4.953 4.320 0.000 0.000 0.297 42 A C -1.269 176.286 177.584 -0.048 0.000 1.050 42 A CA -0.866 51.108 52.037 -0.105 0.000 0.694 42 A CB 0.881 19.768 19.000 -0.188 0.000 1.277 42 A HN 0.816 nan 8.150 nan 0.000 0.400 43 N N 0.623 119.285 118.700 -0.063 0.000 2.419 43 N HA 0.538 5.279 4.740 0.000 0.000 0.264 43 N C -0.515 174.979 175.510 -0.027 0.000 1.031 43 N CA -0.381 52.650 53.050 -0.032 0.000 0.951 43 N CB 1.775 40.240 38.487 -0.036 0.000 1.101 43 N HN 0.648 nan 8.380 nan 0.000 0.488 44 V N -0.381 119.539 119.914 0.010 0.000 3.007 44 V HA 0.537 4.657 4.120 0.000 0.000 0.311 44 V C -0.510 175.605 176.094 0.035 0.000 1.120 44 V CA -1.089 61.227 62.300 0.027 0.000 0.980 44 V CB 2.198 34.073 31.823 0.086 0.000 1.033 44 V HN 0.489 nan 8.190 nan 0.000 0.429 45 M N 3.157 122.775 119.600 0.031 0.000 2.113 45 M HA 0.579 5.059 4.480 0.000 0.000 0.352 45 M C -0.927 175.398 176.300 0.042 0.000 1.170 45 M CA -0.285 55.032 55.300 0.029 0.000 1.053 45 M CB 1.191 33.802 32.600 0.018 0.000 1.601 45 M HN 0.631 nan 8.290 nan 0.000 0.459 46 V N 4.077 124.017 119.914 0.043 0.000 2.443 46 V HA 0.275 4.395 4.120 0.000 0.000 0.293 46 V C -0.317 175.798 176.094 0.034 0.000 1.021 46 V CA -0.670 61.657 62.300 0.045 0.000 0.848 46 V CB 1.626 33.483 31.823 0.056 0.000 0.998 46 V HN 0.894 nan 8.190 nan 0.000 0.424 47 D N 4.153 124.571 120.400 0.029 0.000 2.723 47 D HA -0.178 4.462 4.640 0.000 0.000 0.236 47 D C 1.318 177.630 176.300 0.020 0.000 1.138 47 D CA 1.766 55.780 54.000 0.023 0.000 0.676 47 D CB -1.178 39.636 40.800 0.023 0.000 1.069 47 D HN 1.465 nan 8.370 nan 0.000 0.430 48 G N -0.720 108.092 108.800 0.019 0.000 2.184 48 G HA2 -0.375 3.585 3.960 0.000 0.000 0.264 48 G HA3 -0.375 3.585 3.960 0.000 0.000 0.264 48 G C 0.235 175.145 174.900 0.016 0.000 0.975 48 G CA 0.740 45.849 45.100 0.016 0.000 0.642 48 G HN 0.490 nan 8.290 nan 0.000 0.536 49 K N 1.338 121.750 120.400 0.020 0.000 2.235 49 K HA 0.502 4.822 4.320 0.000 0.000 0.266 49 K C -2.670 173.943 176.600 0.022 0.000 0.980 49 K CA -2.043 54.256 56.287 0.020 0.000 0.849 49 K CB 2.385 34.898 32.500 0.023 0.000 1.098 49 K HN 0.021 nan 8.250 nan 0.000 0.445 50 P HA 0.160 nan 4.420 nan 0.000 0.281 50 P C -0.866 176.447 177.300 0.021 0.000 1.252 50 P CA -0.412 62.697 63.100 0.016 0.000 0.778 50 P CB 1.009 32.715 31.700 0.009 0.000 0.895 51 V N 3.453 123.383 119.914 0.026 0.000 2.760 51 V HA 0.356 4.477 4.120 0.000 0.000 0.309 51 V C -0.215 175.898 176.094 0.032 0.000 1.077 51 V CA -0.648 61.672 62.300 0.033 0.000 0.910 51 V CB 2.243 34.095 31.823 0.047 0.000 1.008 51 V HN 0.465 nan 8.190 nan 0.000 0.424 52 N N 3.576 122.294 118.700 0.031 0.000 2.485 52 N HA 0.413 5.154 4.740 0.000 0.000 0.243 52 N C -1.090 174.449 175.510 0.048 0.000 0.987 52 N CA -0.329 52.738 53.050 0.028 0.000 0.940 52 N CB 1.098 39.597 38.487 0.020 0.000 1.122 52 N HN 0.572 nan 8.380 nan 0.000 0.509 53 L N 3.586 124.843 121.223 0.057 0.000 2.260 53 L HA 0.663 5.003 4.340 0.000 0.000 0.289 53 L C 0.339 177.252 176.870 0.072 0.000 1.057 53 L CA -0.343 54.548 54.840 0.085 0.000 0.811 53 L CB 0.701 42.834 42.059 0.122 0.000 1.184 53 L HN 0.593 nan 8.230 nan 0.000 0.429 54 G N 6.346 115.210 108.800 0.106 0.000 2.335 54 G HA2 0.579 4.539 3.960 0.000 0.000 0.316 54 G HA3 0.579 4.539 3.960 0.000 0.000 0.316 54 G C -1.178 173.811 174.900 0.149 0.000 1.129 54 G CA -0.500 44.661 45.100 0.101 0.000 0.899 54 G HN 0.568 nan 8.290 nan 0.000 0.448 55 L N 1.986 123.192 121.223 -0.028 0.000 2.343 55 L HA 0.452 4.793 4.340 0.000 0.000 0.278 55 L C -1.156 175.675 176.870 -0.065 0.000 0.996 55 L CA -0.722 54.166 54.840 0.080 0.000 0.831 55 L CB 1.985 44.106 42.059 0.102 0.000 1.232 55 L HN 0.502 nan 8.230 nan 0.000 0.413 56 W N 2.292 123.640 121.300 0.081 0.000 2.417 56 W HA 0.344 5.004 4.660 0.000 0.000 0.315 56 W C -0.176 176.399 176.519 0.093 0.000 1.045 56 W CA -0.332 57.052 57.345 0.065 0.000 1.221 56 W CB 1.473 30.949 29.460 0.026 0.000 1.309 56 W HN 0.281 nan 8.180 nan 0.000 0.453 57 D N 1.705 122.254 120.400 0.248 0.000 2.427 57 D HA 0.156 4.796 4.640 0.000 0.000 0.226 57 D C 1.100 177.510 176.300 0.183 0.000 1.076 57 D CA -0.120 54.004 54.000 0.208 0.000 0.849 57 D CB 1.176 42.126 40.800 0.250 0.000 1.052 57 D HN 0.404 nan 8.370 nan 0.000 0.515 58 T N 1.386 116.033 114.554 0.156 0.000 3.044 58 T HA 0.453 4.803 4.350 0.000 0.000 0.255 58 T C 1.097 175.874 174.700 0.128 0.000 1.073 58 T CA 0.515 62.708 62.100 0.153 0.000 1.125 58 T CB -0.216 68.736 68.868 0.139 0.000 0.908 58 T HN 0.761 nan 8.240 nan 0.000 0.480 94 A N 0.071 122.768 122.820 -0.205 0.000 2.462 94 A HA 0.522 4.843 4.320 0.000 0.000 0.243 94 A C 0.981 178.437 177.584 -0.214 0.000 1.076 94 A CA 0.616 52.440 52.037 -0.355 0.000 0.773 94 A CB 0.038 18.492 19.000 -0.909 0.000 1.010 94 A HN 0.645 nan 8.150 nan 0.000 0.493 95 D N 0.155 120.464 120.400 -0.152 0.000 2.289 95 D HA 0.108 4.748 4.640 0.000 0.000 0.207 95 D C 0.172 176.438 176.300 -0.057 0.000 0.966 95 D CA 1.256 55.217 54.000 -0.066 0.000 0.868 95 D CB 0.624 41.408 40.800 -0.026 0.000 0.943 95 D HN 0.299 nan 8.370 nan 0.000 0.514 96 V N 0.150 119.979 119.914 -0.141 0.000 3.000 96 V HA 0.358 4.478 4.120 0.000 0.000 0.300 96 V C -1.900 174.064 176.094 -0.216 0.000 1.251 96 V CA -0.822 61.437 62.300 -0.068 0.000 0.972 96 V CB 2.011 33.836 31.823 0.003 0.000 1.065 96 V HN -0.205 nan 8.190 nan 0.000 0.431 97 F N 5.392 125.379 119.950 0.061 0.000 2.450 97 F HA 0.660 5.187 4.527 0.000 0.000 0.332 97 F C 0.128 175.949 175.800 0.035 0.000 1.093 97 F CA -0.677 57.360 58.000 0.061 0.000 1.003 97 F CB 1.808 40.854 39.000 0.077 0.000 1.151 97 F HN 0.243 nan 8.300 nan 0.000 0.474 98 L N 4.853 126.188 121.223 0.186 0.000 2.272 98 L HA 0.489 4.829 4.340 0.000 0.000 0.289 98 L C -0.532 176.399 176.870 0.101 0.000 1.032 98 L CA -0.477 54.413 54.840 0.083 0.000 0.810 98 L CB 1.234 43.284 42.059 -0.016 0.000 1.205 98 L HN 0.520 nan 8.230 nan 0.000 0.422 99 I N 2.718 123.349 120.570 0.102 0.000 2.321 99 I HA 0.286 4.456 4.170 0.000 0.000 0.291 99 I C -0.373 175.792 176.117 0.080 0.000 0.998 99 I CA -0.266 61.077 61.300 0.071 0.000 1.227 99 I CB 1.489 39.583 38.000 0.157 0.000 1.368 99 I HN 0.600 nan 8.210 nan 0.000 0.466 100 C N 6.735 126.027 119.300 -0.014 0.000 2.411 100 C HA 0.746 5.206 4.460 0.000 0.000 0.330 100 C C -0.284 174.773 174.990 0.113 0.000 1.224 100 C CA -0.643 58.370 59.018 -0.010 0.000 1.770 100 C CB 0.640 28.327 27.740 -0.090 0.000 2.297 100 C HN 0.666 nan 8.230 nan 0.000 0.507 101 F N 0.297 120.296 119.950 0.081 0.000 2.613 101 F HA 0.722 5.249 4.527 0.000 0.000 0.310 101 F C -0.302 175.565 175.800 0.111 0.000 1.085 101 F CA -0.830 57.250 58.000 0.133 0.000 0.945 101 F CB 0.916 40.068 39.000 0.253 0.000 1.298 101 F HN 0.429 nan 8.300 nan 0.000 0.455 102 S N 2.294 118.071 115.700 0.128 0.000 2.523 102 S HA 0.341 4.811 4.470 0.000 0.000 0.275 102 S C 0.815 175.476 174.600 0.101 0.000 1.281 102 S CA -0.661 57.545 58.200 0.010 0.000 1.050 102 S CB 0.527 63.776 63.200 0.081 0.000 0.937 102 S HN 0.815 nan 8.310 nan 0.000 0.492 103 L N 4.360 125.551 121.223 -0.052 0.000 2.353 103 L HA -0.017 4.323 4.340 0.000 0.000 0.220 103 L C 1.571 178.486 176.870 0.076 0.000 1.133 103 L CA 0.664 55.537 54.840 0.055 0.000 0.798 103 L CB -0.330 41.724 42.059 -0.008 0.000 0.922 103 L HN 0.780 nan 8.230 nan 0.000 0.445 104 V N -5.510 114.444 119.914 0.067 0.000 3.121 104 V HA 0.258 4.378 4.120 0.000 0.000 0.344 104 V C 0.450 176.595 176.094 0.086 0.000 1.390 104 V CA -0.277 62.059 62.300 0.061 0.000 1.177 104 V CB 0.407 32.252 31.823 0.038 0.000 1.163 104 V HN 0.167 nan 8.190 nan 0.000 0.484 105 S N 1.147 116.929 115.700 0.136 0.000 2.539 105 S HA 0.564 5.035 4.470 0.000 0.000 0.235 105 S C -1.766 172.950 174.600 0.194 0.000 1.326 105 S CA -0.885 57.407 58.200 0.152 0.000 1.183 105 S CB 1.733 65.032 63.200 0.165 0.000 1.073 105 S HN 0.257 nan 8.310 nan 0.000 0.480 106 P HA -0.089 nan 4.420 nan 0.000 0.216 106 P C 1.449 178.862 177.300 0.188 0.000 1.150 106 P CA 1.341 64.538 63.100 0.162 0.000 0.843 106 P CB 0.161 31.924 31.700 0.104 0.000 0.787 107 A N 0.094 123.002 122.820 0.148 0.000 1.902 107 A HA -0.205 4.115 4.320 0.000 0.000 0.217 107 A C 2.405 180.091 177.584 0.170 0.000 1.181 107 A CA 2.367 54.482 52.037 0.130 0.000 0.623 107 A CB -1.638 17.426 19.000 0.107 0.000 0.818 107 A HN 0.350 nan 8.150 nan 0.000 0.443 108 S N -1.358 114.480 115.700 0.230 0.000 2.402 108 S HA -0.147 4.324 4.470 0.000 0.000 0.229 108 S C 1.799 176.606 174.600 0.344 0.000 1.021 108 S CA 1.364 59.748 58.200 0.306 0.000 0.974 108 S CB -0.636 62.764 63.200 0.334 0.000 0.800 108 S HN 0.517 nan 8.310 nan 0.000 0.484 109 F N 3.041 123.037 119.950 0.077 0.000 2.146 109 F HA 0.085 4.613 4.527 0.000 0.000 0.298 109 F C 2.389 178.082 175.800 -0.179 0.000 1.096 109 F CA 1.654 59.494 58.000 -0.266 0.000 1.275 109 F CB -0.723 38.037 39.000 -0.401 0.000 1.008 109 F HN 0.276 nan 8.300 nan 0.000 0.480 110 E N 0.667 120.823 120.200 -0.073 0.000 2.118 110 E HA -0.235 4.115 4.350 0.000 0.000 0.195 110 E C 1.809 178.336 176.600 -0.122 0.000 0.992 110 E CA 1.719 58.014 56.400 -0.175 0.000 0.804 110 E CB -0.640 29.029 29.700 -0.052 0.000 0.741 110 E HN 0.305 nan 8.360 nan 0.000 0.458 111 N N -0.230 118.475 118.700 0.008 0.000 2.453 111 N HA -0.090 4.650 4.740 0.000 0.000 0.183 111 N C 1.564 177.150 175.510 0.126 0.000 1.041 111 N CA 0.801 53.876 53.050 0.042 0.000 0.900 111 N CB 0.013 38.583 38.487 0.138 0.000 0.961 111 N HN 0.099 nan 8.380 nan 0.000 0.443 112 V N 2.016 122.005 119.914 0.124 0.000 2.287 112 V HA -0.270 3.850 4.120 0.000 0.000 0.248 112 V C 2.400 178.536 176.094 0.070 0.000 1.053 112 V CA 2.119 64.513 62.300 0.158 0.000 1.027 112 V CB -0.333 31.447 31.823 -0.071 0.000 0.646 112 V HN 0.488 nan 8.190 nan 0.000 0.447 113 R N 0.680 121.129 120.500 -0.084 0.000 2.140 113 R HA 0.221 4.561 4.340 0.000 0.000 0.213 113 R C 2.134 178.450 176.300 0.027 0.000 1.059 113 R CA 1.111 57.198 56.100 -0.021 0.000 1.000 113 R CB -0.509 29.704 30.300 -0.144 0.000 0.910 113 R HN 0.350 nan 8.270 nan 0.000 0.455 114 A N 1.153 123.940 122.820 -0.055 0.000 2.016 114 A HA -0.020 4.300 4.320 0.000 0.000 0.217 114 A C 1.980 179.478 177.584 -0.143 0.000 1.162 114 A CA 1.270 53.258 52.037 -0.083 0.000 0.662 114 A CB -0.060 18.885 19.000 -0.092 0.000 0.812 114 A HN 0.373 nan 8.150 nan 0.000 0.450 115 K N -2.630 117.637 120.400 -0.223 0.000 2.410 115 K HA 0.085 4.405 4.320 0.000 0.000 0.204 115 K C 1.619 177.969 176.600 -0.416 0.000 1.268 115 K CA 0.079 56.099 56.287 -0.446 0.000 0.896 115 K CB -0.150 31.851 32.500 -0.831 0.000 1.401 115 K HN 0.435 nan 8.250 nan 0.000 0.479 116 W N 0.312 121.619 121.300 0.011 0.000 2.441 116 W HA -0.084 4.576 4.660 0.000 0.000 0.302 116 W C 2.137 178.658 176.519 0.003 0.000 1.191 116 W CA 0.744 58.093 57.345 0.007 0.000 1.327 116 W CB -0.436 29.051 29.460 0.045 0.000 1.128 116 W HN 0.199 nan 8.180 nan 0.000 0.522 117 Y N 2.049 122.410 120.300 0.101 0.000 2.097 117 Y HA -0.164 4.387 4.550 0.000 0.000 0.282 117 Y C -0.840 175.039 175.900 -0.034 0.000 1.152 117 Y CA 1.478 59.585 58.100 0.012 0.000 1.136 117 Y CB -2.001 36.453 38.460 -0.010 0.000 0.975 117 Y HN -0.199 nan 8.280 nan 0.000 0.498 118 P HA -0.151 nan 4.420 nan 0.000 0.217 118 P C 1.307 178.480 177.300 -0.213 0.000 1.150 118 P CA 2.324 65.193 63.100 -0.385 0.000 0.832 118 P CB -0.050 31.499 31.700 -0.252 0.000 0.787 119 E N -0.667 119.436 120.200 -0.161 0.000 2.072 119 E HA -0.119 4.231 4.350 0.000 0.000 0.191 119 E C 1.882 178.370 176.600 -0.186 0.000 0.985 119 E CA 0.839 57.145 56.400 -0.157 0.000 0.801 119 E CB -0.353 29.257 29.700 -0.151 0.000 0.750 119 E HN -0.066 nan 8.360 nan 0.000 0.452 120 V N 0.998 120.787 119.914 -0.209 0.000 2.358 120 V HA -0.221 3.900 4.120 0.000 0.000 0.246 120 V C 2.336 178.278 176.094 -0.253 0.000 1.047 120 V CA 1.502 63.547 62.300 -0.425 0.000 1.035 120 V CB -0.362 31.093 31.823 -0.615 0.000 0.658 120 V HN 0.209 nan 8.190 nan 0.000 0.452 121 R N -0.777 119.610 120.500 -0.189 0.000 2.148 121 R HA -0.096 4.244 4.340 0.000 0.000 0.223 121 R C 2.226 178.530 176.300 0.006 0.000 1.088 121 R CA 1.059 57.087 56.100 -0.120 0.000 0.985 121 R CB -0.918 29.220 30.300 -0.270 0.000 0.880 121 R HN 0.658 nan 8.270 nan 0.000 0.451 122 H N 0.414 119.431 119.070 -0.088 0.000 2.353 122 H HA -0.084 4.472 4.556 0.000 0.000 0.300 122 H C 1.553 176.956 175.328 0.124 0.000 1.090 122 H CA 1.736 57.791 56.048 0.012 0.000 1.327 122 H CB -0.163 29.620 29.762 0.034 0.000 1.383 122 H HN 0.357 nan 8.280 nan 0.000 0.508 123 H N -1.684 117.411 119.070 0.042 0.000 2.415 123 H HA 0.143 4.699 4.556 0.000 0.000 0.297 123 H C 0.156 175.520 175.328 0.059 0.000 1.048 123 H CA 0.847 56.886 56.048 -0.015 0.000 1.365 123 H CB 0.531 30.238 29.762 -0.092 0.000 1.421 123 H HN 0.224 nan 8.280 nan 0.000 0.533 124 C N 2.181 121.575 119.300 0.158 0.000 2.654 124 C HA 0.171 4.632 4.460 0.000 0.000 0.315 124 C C -1.414 173.634 174.990 0.096 0.000 1.054 124 C CA -1.267 57.838 59.018 0.144 0.000 1.419 124 C CB 1.737 29.638 27.740 0.269 0.000 1.889 124 C HN 0.337 nan 8.230 nan 0.000 0.447 125 P HA -0.076 nan 4.420 nan 0.000 0.221 125 P C 0.534 177.877 177.300 0.072 0.000 1.150 125 P CA 1.569 64.701 63.100 0.054 0.000 0.800 125 P CB 0.389 32.112 31.700 0.039 0.000 0.787 126 N N -1.888 116.865 118.700 0.088 0.000 2.210 126 N HA 0.008 4.748 4.740 0.000 0.000 0.203 126 N C 0.440 176.021 175.510 0.118 0.000 1.175 126 N CA 0.005 53.109 53.050 0.089 0.000 0.894 126 N CB 0.177 38.707 38.487 0.070 0.000 1.041 126 N HN 0.020 nan 8.380 nan 0.000 0.506 127 T N 2.251 116.903 114.554 0.163 0.000 2.901 127 T HA 0.160 4.511 4.350 0.000 0.000 0.301 127 T C -2.547 172.287 174.700 0.224 0.000 1.012 127 T CA -1.672 60.549 62.100 0.202 0.000 1.135 127 T CB 0.644 69.666 68.868 0.256 0.000 0.936 127 T HN -0.088 nan 8.240 nan 0.000 0.539 128 P HA 0.278 nan 4.420 nan 0.000 0.268 128 P C -0.603 176.823 177.300 0.210 0.000 1.205 128 P CA -0.049 63.142 63.100 0.152 0.000 0.771 128 P CB 0.385 32.145 31.700 0.101 0.000 0.858 129 I N 3.299 123.978 120.570 0.181 0.000 2.441 129 I HA 0.331 4.502 4.170 0.000 0.000 0.295 129 I C 0.252 176.445 176.117 0.128 0.000 0.994 129 I CA -0.972 60.445 61.300 0.194 0.000 1.144 129 I CB 1.464 39.568 38.000 0.174 0.000 1.314 129 I HN 0.069 nan 8.210 nan 0.000 0.445 130 I N 6.339 126.975 120.570 0.109 0.000 2.377 130 I HA 0.292 4.462 4.170 0.000 0.000 0.293 130 I C -0.325 175.849 176.117 0.095 0.000 0.987 130 I CA -0.736 60.603 61.300 0.065 0.000 1.185 130 I CB 1.484 39.474 38.000 -0.016 0.000 1.341 130 I HN 0.329 nan 8.210 nan 0.000 0.455 131 L N 8.206 129.519 121.223 0.151 0.000 2.276 131 L HA 0.483 4.823 4.340 0.000 0.000 0.286 131 L C -0.546 176.455 176.870 0.219 0.000 1.061 131 L CA -0.070 54.925 54.840 0.258 0.000 0.807 131 L CB 1.288 43.568 42.059 0.369 0.000 1.177 131 L HN 0.309 nan 8.230 nan 0.000 0.429 132 V N 5.005 124.994 119.914 0.125 0.000 2.407 132 V HA 0.558 4.679 4.120 0.000 0.000 0.291 132 V C 0.561 176.480 176.094 -0.292 0.000 1.018 132 V CA -0.538 61.699 62.300 -0.104 0.000 0.842 132 V CB 1.326 33.047 31.823 -0.171 0.000 0.996 132 V HN 0.908 nan 8.190 nan 0.000 0.426 133 G N 3.128 111.665 108.800 -0.438 0.000 2.338 133 G HA2 0.515 4.476 3.960 0.000 0.000 0.295 133 G HA3 0.515 4.476 3.960 0.000 0.000 0.295 133 G C 0.278 174.888 174.900 -0.483 0.000 1.132 133 G CA 0.046 44.634 45.100 -0.853 0.000 0.922 133 G HN 0.750 nan 8.290 nan 0.000 0.427 134 T N -0.395 113.886 114.554 -0.454 0.000 2.897 134 T HA 0.470 4.820 4.350 0.000 0.000 0.278 134 T C 0.435 175.048 174.700 -0.146 0.000 0.981 134 T CA -0.747 61.219 62.100 -0.223 0.000 0.973 134 T CB 1.131 69.908 68.868 -0.152 0.000 1.092 134 T HN 0.656 nan 8.240 nan 0.000 0.543 135 K N -0.113 120.241 120.400 -0.077 0.000 3.096 135 K HA -0.154 4.166 4.320 0.000 0.000 0.266 135 K C 0.679 177.247 176.600 -0.054 0.000 1.043 135 K CA 0.431 56.689 56.287 -0.048 0.000 0.758 135 K CB -1.729 30.758 32.500 -0.022 0.000 1.260 135 K HN 0.521 nan 8.250 nan 0.000 0.481 136 L N 1.982 123.166 121.223 -0.065 0.000 2.187 136 L HA -0.191 4.149 4.340 0.000 0.000 0.213 136 L C 2.203 179.049 176.870 -0.040 0.000 1.100 136 L CA 2.527 57.337 54.840 -0.050 0.000 0.765 136 L CB -0.330 41.696 42.059 -0.055 0.000 0.904 136 L HN 0.434 nan 8.230 nan 0.000 0.437 137 D N -0.850 119.519 120.400 -0.050 0.000 2.263 137 D HA -0.250 4.391 4.640 0.000 0.000 0.208 137 D C 1.831 178.107 176.300 -0.041 0.000 0.971 137 D CA 1.373 55.342 54.000 -0.052 0.000 0.867 137 D CB -0.283 40.470 40.800 -0.078 0.000 0.929 137 D HN 0.503 nan 8.370 nan 0.000 0.492 138 L N -0.229 120.974 121.223 -0.033 0.000 2.513 138 L HA 0.169 4.510 4.340 0.000 0.000 0.222 138 L C 2.775 179.640 176.870 -0.009 0.000 1.096 138 L CA -0.164 54.665 54.840 -0.020 0.000 0.857 138 L CB -0.211 41.840 42.059 -0.012 0.000 1.026 138 L HN -0.063 nan 8.230 nan 0.000 0.469 139 R N 0.890 121.385 120.500 -0.007 0.000 2.120 139 R HA -0.153 4.188 4.340 0.000 0.000 0.234 139 R C 0.773 177.075 176.300 0.003 0.000 1.123 139 R CA 1.617 57.719 56.100 0.004 0.000 0.975 139 R CB 0.066 30.373 30.300 0.012 0.000 0.866 139 R HN 0.326 nan 8.270 nan 0.000 0.446 140 D N 0.305 120.704 120.400 -0.003 0.000 2.388 140 D HA -0.015 4.626 4.640 0.000 0.000 0.221 140 D C -0.644 175.652 176.300 -0.006 0.000 1.133 140 D CA 0.039 54.037 54.000 -0.004 0.000 0.831 140 D CB 0.125 40.922 40.800 -0.006 0.000 0.962 140 D HN 0.236 nan 8.370 nan 0.000 0.502 141 D N 0.855 121.251 120.400 -0.007 0.000 2.348 141 D HA 0.014 4.655 4.640 0.000 0.000 0.253 141 D C 1.253 177.551 176.300 -0.003 0.000 1.161 141 D CA -0.182 53.813 54.000 -0.008 0.000 0.876 141 D CB 1.141 41.935 40.800 -0.010 0.000 1.160 141 D HN -0.390 nan 8.370 nan 0.000 0.459 142 K N 2.106 122.504 120.400 -0.003 0.000 2.057 142 K HA -0.067 4.253 4.320 0.000 0.000 0.207 142 K C 1.083 177.684 176.600 0.002 0.000 1.049 142 K CA 1.193 57.480 56.287 -0.001 0.000 0.931 142 K CB -0.002 32.498 32.500 -0.002 0.000 0.714 142 K HN 0.508 nan 8.250 nan 0.000 0.440 143 D N -0.663 119.738 120.400 0.001 0.000 2.234 143 D HA -0.053 4.588 4.640 0.000 0.000 0.205 143 D C 1.464 177.769 176.300 0.007 0.000 0.962 143 D CA 1.024 55.027 54.000 0.004 0.000 0.855 143 D CB 0.048 40.851 40.800 0.004 0.000 0.951 143 D HN 0.185 nan 8.370 nan 0.000 0.500 144 T N 1.398 115.956 114.554 0.007 0.000 2.777 144 T HA -0.025 4.325 4.350 0.000 0.000 0.266 144 T C 2.273 176.981 174.700 0.013 0.000 1.040 144 T CA 0.401 62.507 62.100 0.011 0.000 1.141 144 T CB -0.018 68.856 68.868 0.009 0.000 0.868 144 T HN 0.140 nan 8.240 nan 0.000 0.444 145 I N 1.109 121.684 120.570 0.009 0.000 2.226 145 I HA -0.170 4.000 4.170 0.000 0.000 0.245 145 I C 2.692 178.816 176.117 0.011 0.000 1.100 145 I CA 1.379 62.685 61.300 0.010 0.000 1.374 145 I CB -0.396 37.608 38.000 0.007 0.000 1.057 145 I HN 0.324 nan 8.210 nan 0.000 0.413 146 E N 0.773 120.979 120.200 0.009 0.000 2.051 146 E HA -0.284 4.066 4.350 0.000 0.000 0.192 146 E C 2.108 178.715 176.600 0.012 0.000 0.991 146 E CA 1.204 57.610 56.400 0.010 0.000 0.799 146 E CB -0.129 29.576 29.700 0.008 0.000 0.748 146 E HN 0.268 nan 8.360 nan 0.000 0.449 147 K N 1.245 121.654 120.400 0.014 0.000 2.103 147 K HA -0.124 4.196 4.320 0.000 0.000 0.207 147 K C 2.049 178.661 176.600 0.019 0.000 1.048 147 K CA 0.853 57.150 56.287 0.017 0.000 0.930 147 K CB -0.170 32.341 32.500 0.019 0.000 0.716 147 K HN 0.040 nan 8.250 nan 0.000 0.444 148 L N 0.344 121.580 121.223 0.020 0.000 2.027 148 L HA -0.147 4.193 4.340 0.000 0.000 0.206 148 L C 2.557 179.439 176.870 0.020 0.000 1.074 148 L CA 1.393 56.247 54.840 0.023 0.000 0.745 148 L CB -0.440 41.633 42.059 0.024 0.000 0.898 148 L HN 0.205 nan 8.230 nan 0.000 0.433 149 K N 0.661 121.071 120.400 0.016 0.000 2.113 149 K HA -0.244 4.076 4.320 0.000 0.000 0.208 149 K C 1.876 178.484 176.600 0.014 0.000 1.047 149 K CA 2.024 58.319 56.287 0.014 0.000 0.928 149 K CB 0.016 32.523 32.500 0.011 0.000 0.716 149 K HN 0.525 nan 8.250 nan 0.000 0.446 150 E N -0.249 119.960 120.200 0.014 0.000 2.418 150 E HA -0.124 4.226 4.350 0.000 0.000 0.197 150 E C 1.115 177.724 176.600 0.015 0.000 1.026 150 E CA 0.832 57.240 56.400 0.014 0.000 0.862 150 E CB 0.127 29.835 29.700 0.013 0.000 0.799 150 E HN 0.081 nan 8.360 nan 0.000 0.518 151 K N 0.773 121.183 120.400 0.018 0.000 2.410 151 K HA 0.073 4.393 4.320 0.000 0.000 0.200 151 K C -0.413 176.198 176.600 0.019 0.000 1.023 151 K CA -0.161 56.138 56.287 0.020 0.000 1.149 151 K CB 0.388 32.903 32.500 0.024 0.000 0.859 151 K HN -0.076 nan 8.250 nan 0.000 0.514 152 K N 0.378 120.788 120.400 0.017 0.000 3.077 152 K HA -0.201 4.119 4.320 0.000 0.000 0.264 152 K C -0.516 176.096 176.600 0.019 0.000 1.008 152 K CA 0.898 57.195 56.287 0.016 0.000 0.740 152 K CB -2.246 30.263 32.500 0.015 0.000 1.273 152 K HN 0.262 nan 8.250 nan 0.000 0.477 153 L N -1.131 120.105 121.223 0.021 0.000 2.303 153 L HA 0.642 4.982 4.340 0.000 0.000 0.266 153 L C 0.551 177.433 176.870 0.020 0.000 1.011 153 L CA -0.892 53.962 54.840 0.024 0.000 0.818 153 L CB 2.184 44.263 42.059 0.032 0.000 1.326 153 L HN 0.083 nan 8.230 nan 0.000 0.435 154 T N 0.104 114.669 114.554 0.018 0.000 2.916 154 T HA 0.550 4.900 4.350 0.000 0.000 0.305 154 T C -2.767 171.936 174.700 0.006 0.000 1.119 154 T CA -1.386 60.721 62.100 0.011 0.000 1.008 154 T CB 2.099 70.972 68.868 0.007 0.000 1.129 154 T HN 0.216 nan 8.240 nan 0.000 0.480 155 P HA 0.272 nan 4.420 nan 0.000 0.270 155 P C -0.343 176.937 177.300 -0.033 0.000 1.223 155 P CA -0.599 62.502 63.100 0.001 0.000 0.785 155 P CB 0.255 31.961 31.700 0.010 0.000 0.923 156 I N 1.259 121.789 120.570 -0.066 0.000 2.556 156 I HA 0.075 4.245 4.170 0.000 0.000 0.284 156 I C 1.292 177.368 176.117 -0.068 0.000 1.114 156 I CA 0.189 61.374 61.300 -0.192 0.000 1.418 156 I CB -0.286 37.456 38.000 -0.429 0.000 1.394 156 I HN 0.401 nan 8.210 nan 0.000 0.552 157 T N 2.968 117.482 114.554 -0.067 0.000 2.899 157 T HA 0.191 4.541 4.350 0.000 0.000 0.284 157 T C 1.132 175.887 174.700 0.091 0.000 1.004 157 T CA -0.345 61.777 62.100 0.037 0.000 1.043 157 T CB 1.065 69.954 68.868 0.036 0.000 1.013 157 T HN 0.530 nan 8.240 nan 0.000 0.518 158 Y N 2.901 123.252 120.300 0.085 0.000 2.081 158 Y HA -0.013 4.537 4.550 0.000 0.000 0.280 158 Y C -0.965 174.992 175.900 0.095 0.000 1.163 158 Y CA 1.854 60.061 58.100 0.179 0.000 1.135 158 Y CB -1.523 37.029 38.460 0.153 0.000 0.970 158 Y HN 0.534 nan 8.280 nan 0.000 0.498 159 P HA -0.171 nan 4.420 nan 0.000 0.217 159 P C 1.177 178.393 177.300 -0.140 0.000 1.150 159 P CA 2.155 65.237 63.100 -0.030 0.000 0.832 159 P CB -0.103 31.634 31.700 0.062 0.000 0.787 160 Q N -0.845 118.885 119.800 -0.116 0.000 2.084 160 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 160 Q C 2.433 178.333 176.000 -0.167 0.000 0.978 160 Q CA 1.659 57.397 55.803 -0.110 0.000 0.844 160 Q CB -1.077 27.587 28.738 -0.125 0.000 0.898 160 Q HN 0.258 nan 8.270 nan 0.000 0.426 161 G N 1.050 109.611 108.800 -0.398 0.000 2.440 161 G HA2 -0.270 3.691 3.960 0.000 0.000 0.218 161 G HA3 -0.270 3.691 3.960 0.000 0.000 0.218 161 G C 1.369 175.536 174.900 -1.221 0.000 1.154 161 G CA 0.720 45.323 45.100 -0.828 0.000 0.767 161 G HN 0.236 nan 8.290 nan 0.000 0.552 162 L N 1.286 121.900 121.223 -1.016 0.000 2.046 162 L HA 0.172 4.512 4.340 0.000 0.000 0.208 162 L C 3.099 179.773 176.870 -0.328 0.000 1.077 162 L CA 2.100 56.577 54.840 -0.604 0.000 0.747 162 L CB -0.674 41.135 42.059 -0.417 0.000 0.896 162 L HN 0.237 nan 8.230 nan 0.000 0.432 163 A N -0.926 121.741 122.820 -0.256 0.000 1.933 163 A HA -0.275 4.046 4.320 0.000 0.000 0.218 163 A C 2.322 179.795 177.584 -0.186 0.000 1.175 163 A CA 2.199 54.138 52.037 -0.163 0.000 0.628 163 A CB -0.691 18.245 19.000 -0.106 0.000 0.814 163 A HN 0.546 nan 8.150 nan 0.000 0.444 164 M N 0.122 119.592 119.600 -0.217 0.000 2.175 164 M HA 0.018 4.498 4.480 0.000 0.000 0.264 164 M C 2.116 178.264 176.300 -0.253 0.000 1.063 164 M CA 1.680 56.810 55.300 -0.284 0.000 1.119 164 M CB -0.531 31.832 32.600 -0.395 0.000 1.377 164 M HN 0.361 nan 8.290 nan 0.000 0.415 165 A N -0.050 122.638 122.820 -0.220 0.000 1.902 165 A HA -0.231 4.089 4.320 0.000 0.000 0.217 165 A C 2.260 179.769 177.584 -0.126 0.000 1.181 165 A CA 2.137 54.104 52.037 -0.116 0.000 0.623 165 A CB -0.854 18.125 19.000 -0.035 0.000 0.818 165 A HN 0.611 nan 8.150 nan 0.000 0.443 166 K N -0.423 119.899 120.400 -0.130 0.000 2.057 166 K HA -0.232 4.089 4.320 0.000 0.000 0.207 166 K C 2.017 178.527 176.600 -0.150 0.000 1.049 166 K CA 1.802 58.023 56.287 -0.110 0.000 0.931 166 K CB -0.142 32.306 32.500 -0.086 0.000 0.714 166 K HN 0.431 nan 8.250 nan 0.000 0.440 167 E N 1.088 121.172 120.200 -0.193 0.000 2.153 167 E HA -0.167 4.183 4.350 0.000 0.000 0.194 167 E C 1.596 177.958 176.600 -0.397 0.000 0.988 167 E CA 1.554 57.810 56.400 -0.239 0.000 0.811 167 E CB -0.154 29.402 29.700 -0.239 0.000 0.746 167 E HN 0.628 nan 8.360 nan 0.000 0.466 168 I N -4.539 115.735 120.570 -0.493 0.000 3.956 168 I HA 0.451 4.621 4.170 0.000 0.000 0.333 168 I C 1.195 177.029 176.117 -0.472 0.000 1.302 168 I CA 0.288 61.041 61.300 -0.911 0.000 1.122 168 I CB 0.127 37.637 38.000 -0.817 0.000 1.013 168 I HN 0.122 nan 8.210 nan 0.000 0.405 169 G N 2.205 110.869 108.800 -0.227 0.000 2.273 169 G HA2 -0.248 3.713 3.960 0.000 0.000 0.280 169 G HA3 -0.248 3.713 3.960 0.000 0.000 0.280 169 G C 0.416 175.309 174.900 -0.012 0.000 1.047 169 G CA 0.218 45.275 45.100 -0.072 0.000 0.869 169 G HN 0.954 nan 8.290 nan 0.000 0.502 170 A N -0.699 122.108 122.820 -0.022 0.000 2.462 170 A HA 0.634 4.954 4.320 0.000 0.000 0.243 170 A C 1.782 179.394 177.584 0.046 0.000 1.076 170 A CA 0.548 52.607 52.037 0.037 0.000 0.773 170 A CB 0.756 19.791 19.000 0.058 0.000 1.010 170 A HN 1.666 nan 8.150 nan 0.000 0.493 171 V N -0.892 119.059 119.914 0.062 0.000 2.871 171 V HA 0.232 4.353 4.120 0.000 0.000 0.256 171 V C 0.630 176.760 176.094 0.059 0.000 1.082 171 V CA 1.794 64.127 62.300 0.055 0.000 1.105 171 V CB -0.955 30.900 31.823 0.054 0.000 0.713 171 V HN 0.757 nan 8.190 nan 0.000 0.473 172 K N -0.932 119.511 120.400 0.072 0.000 2.551 172 K HA 0.522 4.842 4.320 0.000 0.000 0.269 172 K C -1.909 174.777 176.600 0.144 0.000 0.949 172 K CA -0.709 55.629 56.287 0.084 0.000 0.849 172 K CB 2.192 34.717 32.500 0.041 0.000 1.411 172 K HN 0.177 nan 8.250 nan 0.000 0.432 173 Y N 3.760 124.071 120.300 0.018 0.000 2.331 173 Y HA 0.656 5.206 4.550 0.000 0.000 0.334 173 Y C -1.773 174.154 175.900 0.045 0.000 0.960 173 Y CA -0.899 57.212 58.100 0.019 0.000 1.130 173 Y CB 0.816 39.251 38.460 -0.041 0.000 1.164 173 Y HN 0.471 nan 8.280 nan 0.000 0.458 174 L N 5.605 126.481 121.223 -0.579 0.000 2.388 174 L HA 0.576 4.916 4.340 0.000 0.000 0.264 174 L C -0.952 175.542 176.870 -0.627 0.000 0.998 174 L CA -0.869 53.667 54.840 -0.505 0.000 0.817 174 L CB 2.664 44.563 42.059 -0.266 0.000 1.338 174 L HN 0.570 nan 8.230 nan 0.000 0.414 175 E N 1.364 121.314 120.200 -0.417 0.000 2.212 175 E HA 0.662 5.012 4.350 0.000 0.000 0.268 175 E C -1.267 175.225 176.600 -0.180 0.000 0.902 175 E CA -0.701 55.526 56.400 -0.289 0.000 0.779 175 E CB 2.603 32.209 29.700 -0.156 0.000 1.172 175 E HN 0.680 nan 8.360 nan 0.000 0.409 176 C N -0.303 118.902 119.300 -0.158 0.000 3.288 176 C HA 0.764 5.225 4.460 0.000 0.000 0.318 176 C C -0.631 174.314 174.990 -0.075 0.000 1.356 176 C CA -0.910 58.047 59.018 -0.101 0.000 1.359 176 C CB 1.329 29.010 27.740 -0.099 0.000 1.688 176 C HN 0.617 nan 8.230 nan 0.000 0.467 177 S N 0.320 115.994 115.700 -0.043 0.000 2.498 177 S HA 0.644 5.114 4.470 0.000 0.000 0.317 177 S C 0.862 175.469 174.600 0.012 0.000 1.090 177 S CA 0.263 58.443 58.200 -0.033 0.000 1.089 177 S CB 1.377 64.542 63.200 -0.057 0.000 0.997 177 S HN 1.883 nan 8.310 nan 0.000 0.470 178 A N 4.672 127.532 122.820 0.067 0.000 2.015 178 A HA 0.021 4.341 4.320 0.000 0.000 0.219 178 A C 1.830 179.515 177.584 0.168 0.000 1.163 178 A CA 1.227 53.374 52.037 0.182 0.000 0.646 178 A CB -0.571 18.613 19.000 0.306 0.000 0.806 178 A HN 0.824 nan 8.150 nan 0.000 0.448 179 L N 0.245 121.387 121.223 -0.135 0.000 2.044 179 L HA -0.066 4.274 4.340 0.000 0.000 0.205 179 L C 2.535 179.260 176.870 -0.242 0.000 1.075 179 L CA 2.946 57.430 54.840 -0.593 0.000 0.747 179 L CB -0.835 40.772 42.059 -0.755 0.000 0.903 179 L HN 0.479 nan 8.230 nan 0.000 0.435 180 T N -4.535 109.936 114.554 -0.138 0.000 3.065 180 T HA 0.054 4.404 4.350 0.000 0.000 0.252 180 T C 0.999 175.684 174.700 -0.025 0.000 1.099 180 T CA 0.495 62.550 62.100 -0.076 0.000 1.063 180 T CB -0.069 68.757 68.868 -0.070 0.000 0.948 180 T HN 0.556 nan 8.240 nan 0.000 0.506 181 Q N -0.365 119.437 119.800 0.003 0.000 2.374 181 Q HA -0.206 4.134 4.340 0.000 0.000 0.218 181 Q C 0.380 176.395 176.000 0.025 0.000 0.691 181 Q CA 0.663 56.490 55.803 0.040 0.000 1.340 181 Q CB -1.563 27.207 28.738 0.053 0.000 1.498 181 Q HN 0.708 nan 8.270 nan 0.000 0.739 182 R N 0.644 121.142 120.500 -0.003 0.000 2.484 182 R HA 0.185 4.525 4.340 0.000 0.000 0.293 182 R C 1.323 177.613 176.300 -0.016 0.000 1.023 182 R CA 1.534 57.627 56.100 -0.013 0.000 1.037 182 R CB -0.038 30.245 30.300 -0.028 0.000 0.951 182 R HN 0.391 nan 8.270 nan 0.000 0.418 183 G N 3.586 112.376 108.800 -0.016 0.000 2.189 183 G HA2 -0.333 3.627 3.960 0.000 0.000 0.267 183 G HA3 -0.333 3.627 3.960 0.000 0.000 0.267 183 G C 0.464 175.349 174.900 -0.024 0.000 0.975 183 G CA 0.434 45.513 45.100 -0.034 0.000 0.644 183 G HN 0.591 nan 8.290 nan 0.000 0.537 184 L N 0.399 121.642 121.223 0.033 0.000 2.027 184 L HA 0.246 4.586 4.340 0.000 0.000 0.206 184 L C 2.680 179.644 176.870 0.157 0.000 1.074 184 L CA 2.958 57.859 54.840 0.102 0.000 0.745 184 L CB -0.510 41.656 42.059 0.178 0.000 0.898 184 L HN 0.350 nan 8.230 nan 0.000 0.433 185 K N -1.393 119.123 120.400 0.193 0.000 2.147 185 K HA -0.121 4.199 4.320 0.000 0.000 0.205 185 K C 1.853 178.517 176.600 0.107 0.000 1.049 185 K CA 1.735 58.172 56.287 0.251 0.000 0.936 185 K CB -0.379 32.258 32.500 0.228 0.000 0.722 185 K HN 0.362 nan 8.250 nan 0.000 0.446 186 T N 1.079 115.647 114.554 0.023 0.000 2.788 186 T HA -0.111 4.240 4.350 0.000 0.000 0.268 186 T C 1.999 176.626 174.700 -0.122 0.000 1.044 186 T CA 1.084 63.165 62.100 -0.032 0.000 1.139 186 T CB -0.221 68.622 68.868 -0.041 0.000 0.867 186 T HN -0.054 nan 8.240 nan 0.000 0.454 187 V N 1.001 120.773 119.914 -0.238 0.000 2.250 187 V HA -0.217 3.903 4.120 0.000 0.000 0.250 187 V C 2.109 177.847 176.094 -0.594 0.000 1.060 187 V CA 1.934 63.937 62.300 -0.494 0.000 1.030 187 V CB -0.751 30.613 31.823 -0.765 0.000 0.643 187 V HN 0.447 nan 8.190 nan 0.000 0.445 188 F N -0.144 119.633 119.950 -0.288 0.000 2.234 188 F HA -0.029 4.498 4.527 0.000 0.000 0.296 188 F C 2.274 178.003 175.800 -0.118 0.000 1.089 188 F CA 1.148 58.970 58.000 -0.296 0.000 1.343 188 F CB -0.673 37.892 39.000 -0.725 0.000 1.040 188 F HN 0.153 nan 8.300 nan 0.000 0.498 189 D N 0.311 120.744 120.400 0.054 0.000 2.123 189 D HA -0.141 4.499 4.640 0.000 0.000 0.196 189 D C 2.116 178.424 176.300 0.014 0.000 0.992 189 D CA 1.197 55.230 54.000 0.056 0.000 0.833 189 D CB -0.219 40.612 40.800 0.052 0.000 0.954 189 D HN 0.224 nan 8.370 nan 0.000 0.455 190 E N 0.399 120.579 120.200 -0.034 0.000 2.158 190 E HA -0.004 4.346 4.350 0.000 0.000 0.191 190 E C 2.074 178.656 176.600 -0.030 0.000 0.982 190 E CA 0.522 56.903 56.400 -0.032 0.000 0.823 190 E CB -0.178 29.491 29.700 -0.051 0.000 0.766 190 E HN 0.186 nan 8.360 nan 0.000 0.468 191 A N 1.392 124.174 122.820 -0.062 0.000 1.883 191 A HA -0.167 4.153 4.320 0.000 0.000 0.217 191 A C 2.326 179.921 177.584 0.018 0.000 1.186 191 A CA 1.198 53.217 52.037 -0.030 0.000 0.624 191 A CB -0.694 18.278 19.000 -0.047 0.000 0.822 191 A HN 0.171 nan 8.150 nan 0.000 0.444 192 I N -0.918 119.675 120.570 0.038 0.000 2.179 192 I HA -0.284 3.886 4.170 0.000 0.000 0.242 192 I C 2.735 178.875 176.117 0.037 0.000 1.088 192 I CA 1.552 62.882 61.300 0.050 0.000 1.357 192 I CB -0.326 37.716 38.000 0.070 0.000 1.051 192 I HN 0.273 nan 8.210 nan 0.000 0.409 193 R N 0.664 121.182 120.500 0.030 0.000 2.152 193 R HA -0.120 4.220 4.340 0.000 0.000 0.232 193 R C 2.384 178.701 176.300 0.027 0.000 1.117 193 R CA 1.278 57.394 56.100 0.027 0.000 0.981 193 R CB -0.449 29.865 30.300 0.023 0.000 0.870 193 R HN 0.382 nan 8.270 nan 0.000 0.451 194 A N 0.376 123.212 122.820 0.027 0.000 1.972 194 A HA -0.093 4.227 4.320 0.000 0.000 0.219 194 A C 2.182 179.787 177.584 0.035 0.000 1.169 194 A CA 1.292 53.349 52.037 0.032 0.000 0.635 194 A CB -0.110 18.912 19.000 0.035 0.000 0.810 194 A HN 0.126 nan 8.150 nan 0.000 0.446 195 V N -0.543 119.391 119.914 0.033 0.000 2.492 195 V HA -0.050 4.070 4.120 0.000 0.000 0.241 195 V C 2.335 178.447 176.094 0.029 0.000 1.041 195 V CA 1.204 63.523 62.300 0.032 0.000 1.057 195 V CB -0.582 31.259 31.823 0.030 0.000 0.711 195 V HN 0.524 nan 8.190 nan 0.000 0.468 196 L N -0.405 120.836 121.223 0.029 0.000 2.275 196 L HA -0.065 4.275 4.340 0.000 0.000 0.215 196 L C 0.675 177.560 176.870 0.025 0.000 1.119 196 L CA 0.662 55.518 54.840 0.027 0.000 0.790 196 L CB -0.306 41.770 42.059 0.028 0.000 0.919 196 L HN 0.390 nan 8.230 nan 0.000 0.443 197 C N 0.471 119.787 119.300 0.026 0.000 3.445 197 C HA 0.348 4.809 4.460 0.000 0.000 0.213 197 C C -1.955 173.051 174.990 0.027 0.000 1.319 197 C CA -1.571 57.462 59.018 0.025 0.000 1.402 197 C CB -0.353 27.402 27.740 0.024 0.000 1.819 197 C HN 0.127 nan 8.230 nan 0.000 0.491 198 P HA 0.292 nan 4.420 nan 0.000 0.272 198 P C -2.210 175.107 177.300 0.028 0.000 1.230 198 P CA -0.574 62.544 63.100 0.031 0.000 0.788 198 P CB -0.006 31.713 31.700 0.031 0.000 0.949 199 P HA 0.199 nan 4.420 nan 0.000 0.272 199 P C -1.833 175.482 177.300 0.024 0.000 1.230 199 P CA -1.095 62.021 63.100 0.027 0.000 0.788 199 P CB -0.656 31.061 31.700 0.029 0.000 0.949 200 P HA 0.077 nan 4.420 nan 0.000 0.221 200 P C -0.475 176.836 177.300 0.019 0.000 1.150 200 P CA 1.262 64.374 63.100 0.019 0.000 0.800 200 P CB -0.097 31.613 31.700 0.017 0.000 0.787 201 V N 0.000 119.926 119.914 0.020 0.000 2.409 201 V HA 0.000 4.120 4.120 0.000 0.000 0.244 201 V CA 0.000 62.312 62.300 0.020 0.000 1.235 201 V CB 0.000 31.833 31.823 0.017 0.000 1.184 201 V HN 0.000 nan 8.190 nan 0.000 0.556