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 2fyx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKKGRGYVYK LEYHLIWATK YRHQVLVDEV ADGLKDILRD IATQNGLELV DATA SEQUENCE ALEVMPDYVH LLLGATPQHV IPDFVKALKG ASARRMFSAF PHLKQPHWGG DATA SEQUENCE NLWNPSYCVL TVSEHTRAQI QQYIENQHAA 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 0.000 176.139 176.300 -0.268 0.000 1.140 1 M CA 0.000 55.184 55.300 -0.193 0.000 0.988 1 M CB 0.000 32.519 32.600 -0.135 0.000 1.302 2 K N 1.235 121.330 120.400 -0.508 0.000 2.166 2 K HA 0.714 5.036 4.320 0.003 0.000 0.245 2 K C -0.621 175.702 176.600 -0.462 0.000 0.967 2 K CA -0.891 55.078 56.287 -0.529 0.000 0.863 2 K CB 2.560 34.653 32.500 -0.678 0.000 1.107 2 K HN 0.534 nan 8.250 nan 0.000 0.436 3 K N -0.429 119.845 120.400 -0.211 0.000 2.376 3 K HA 0.621 4.943 4.320 0.003 0.000 0.257 3 K C -0.282 176.251 176.600 -0.111 0.000 0.939 3 K CA -0.859 55.353 56.287 -0.125 0.000 0.809 3 K CB 1.216 33.650 32.500 -0.109 0.000 1.121 3 K HN 0.841 nan 8.250 nan 0.000 0.425 4 G N 0.855 109.467 108.800 -0.314 0.000 2.938 4 G HA2 0.401 4.363 3.960 0.003 0.000 0.258 4 G HA3 0.401 4.363 3.960 0.003 0.000 0.258 4 G C -0.943 173.506 174.900 -0.751 0.000 1.356 4 G CA -1.338 43.394 45.100 -0.613 0.000 1.052 4 G HN 0.769 nan 8.290 nan 0.000 0.550 5 R N 0.053 120.183 120.500 -0.616 0.000 2.325 5 R HA 0.422 4.764 4.340 0.003 0.000 0.323 5 R C 0.910 177.127 176.300 -0.138 0.000 1.177 5 R CA 0.961 56.917 56.100 -0.240 0.000 1.018 5 R CB -0.493 29.788 30.300 -0.033 0.000 1.070 5 R HN 1.224 nan 8.270 nan 0.000 0.495 6 G N 3.329 112.061 108.800 -0.114 0.000 2.141 6 G HA2 -0.289 3.673 3.960 0.003 0.000 0.231 6 G HA3 -0.289 3.673 3.960 0.003 0.000 0.231 6 G C -0.826 174.192 174.900 0.197 0.000 0.984 6 G CA 0.408 45.554 45.100 0.078 0.000 0.660 6 G HN 0.730 nan 8.290 nan 0.000 0.525 7 Y N -3.035 117.309 120.300 0.074 0.000 2.641 7 Y HA 0.717 5.269 4.550 0.004 0.000 0.333 7 Y C -0.707 175.286 175.900 0.155 0.000 1.174 7 Y CA -1.785 56.378 58.100 0.105 0.000 1.057 7 Y CB 0.931 39.454 38.460 0.105 0.000 1.322 7 Y HN 0.427 nan 8.280 nan 0.000 0.457 8 V N 3.093 123.184 119.914 0.296 0.000 2.680 8 V HA 0.726 4.848 4.120 0.003 0.000 0.309 8 V C -1.232 175.058 176.094 0.327 0.000 1.052 8 V CA -0.826 61.594 62.300 0.199 0.000 0.908 8 V CB 1.523 33.381 31.823 0.059 0.000 1.001 8 V HN 0.947 nan 8.190 nan 0.000 0.431 9 Y N 1.382 121.753 120.300 0.117 0.000 2.624 9 Y HA 0.796 5.348 4.550 0.004 0.000 0.334 9 Y C -1.102 174.823 175.900 0.041 0.000 1.155 9 Y CA -1.466 56.690 58.100 0.094 0.000 1.046 9 Y CB 1.843 40.391 38.460 0.146 0.000 1.316 9 Y HN 0.541 nan 8.280 nan 0.000 0.457 10 K N 3.538 123.994 120.400 0.092 0.000 2.656 10 K HA 0.606 4.928 4.320 0.003 0.000 0.253 10 K C -2.491 174.136 176.600 0.046 0.000 1.002 10 K CA -0.521 55.775 56.287 0.015 0.000 0.880 10 K CB 1.239 33.701 32.500 -0.064 0.000 1.232 10 K HN 0.899 nan 8.250 nan 0.000 0.456 11 L N 3.760 125.005 121.223 0.037 0.000 2.404 11 L HA 0.495 4.837 4.340 0.003 0.000 0.272 11 L C -0.767 175.885 176.870 -0.363 0.000 0.980 11 L CA -0.647 54.091 54.840 -0.170 0.000 0.836 11 L CB 2.026 44.019 42.059 -0.109 0.000 1.238 11 L HN 0.561 nan 8.230 nan 0.000 0.408 12 E N 2.657 122.570 120.200 -0.479 0.000 2.248 12 E HA 0.553 4.905 4.350 0.003 0.000 0.267 12 E C -1.792 174.492 176.600 -0.526 0.000 0.877 12 E CA -0.834 55.311 56.400 -0.425 0.000 0.759 12 E CB 2.756 32.309 29.700 -0.245 0.000 1.182 12 E HN 0.296 nan 8.360 nan 0.000 0.418 13 Y N 0.662 120.936 120.300 -0.044 0.000 2.391 13 Y HA 0.246 4.797 4.550 0.002 0.000 0.341 13 Y C 0.100 175.980 175.900 -0.034 0.000 0.965 13 Y CA -0.928 57.191 58.100 0.033 0.000 1.067 13 Y CB 1.224 39.779 38.460 0.157 0.000 1.199 13 Y HN 0.434 nan 8.280 nan 0.000 0.450 14 H N 3.857 123.093 119.070 0.276 0.000 2.767 14 H HA 0.314 4.872 4.556 0.003 0.000 0.316 14 H C -0.997 174.477 175.328 0.244 0.000 1.059 14 H CA -0.111 56.097 56.048 0.266 0.000 1.461 14 H CB 1.687 31.581 29.762 0.220 0.000 1.475 14 H HN 0.464 nan 8.280 nan 0.000 0.531 15 L N 5.294 126.732 121.223 0.358 0.000 2.406 15 L HA 0.420 4.762 4.340 0.003 0.000 0.272 15 L C -1.415 175.599 176.870 0.241 0.000 0.980 15 L CA -0.492 54.525 54.840 0.295 0.000 0.831 15 L CB 1.201 43.456 42.059 0.328 0.000 1.253 15 L HN 0.379 nan 8.230 nan 0.000 0.406 16 I N 4.947 125.633 120.570 0.193 0.000 2.582 16 I HA 0.741 4.913 4.170 0.003 0.000 0.292 16 I C -1.242 175.057 176.117 0.304 0.000 1.066 16 I CA -0.105 61.264 61.300 0.115 0.000 1.053 16 I CB 1.867 39.880 38.000 0.023 0.000 1.241 16 I HN 0.738 nan 8.210 nan 0.000 0.421 17 W N 4.624 126.023 121.300 0.165 0.000 3.146 17 W HA 0.924 5.586 4.660 0.003 0.000 0.319 17 W C -1.658 174.973 176.519 0.187 0.000 1.258 17 W CA -1.264 56.189 57.345 0.179 0.000 1.189 17 W CB 0.589 30.040 29.460 -0.015 0.000 1.412 17 W HN 0.681 nan 8.180 nan 0.000 0.567 18 A N 1.414 124.510 122.820 0.460 0.000 2.299 18 A HA 0.835 5.157 4.320 0.003 0.000 0.332 18 A C 0.358 178.304 177.584 0.604 0.000 1.131 18 A CA -0.182 52.094 52.037 0.399 0.000 0.844 18 A CB 0.490 19.632 19.000 0.238 0.000 1.251 18 A HN 1.018 nan 8.150 nan 0.000 0.486 19 T N -0.596 114.275 114.554 0.529 0.000 2.802 19 T HA 0.302 4.654 4.350 0.003 0.000 0.305 19 T C 0.138 175.023 174.700 0.308 0.000 1.053 19 T CA -0.301 62.086 62.100 0.477 0.000 1.058 19 T CB 0.060 69.097 68.868 0.281 0.000 0.988 19 T HN 0.543 nan 8.240 nan 0.000 0.539 20 K N 1.606 122.130 120.400 0.207 0.000 2.447 20 K HA 0.075 4.397 4.320 0.003 0.000 0.281 20 K C -0.387 176.280 176.600 0.112 0.000 1.031 20 K CA 0.025 56.303 56.287 -0.015 0.000 1.019 20 K CB -0.216 32.213 32.500 -0.118 0.000 0.918 20 K HN 0.711 nan 8.250 nan 0.000 0.476 21 Y N 0.837 121.295 120.300 0.263 0.000 4.604 21 Y HA -0.333 4.219 4.550 0.004 0.000 0.230 21 Y C 0.346 176.416 175.900 0.283 0.000 1.066 21 Y CA 0.843 59.108 58.100 0.274 0.000 1.990 21 Y CB -2.348 36.323 38.460 0.352 0.000 1.619 21 Y HN 0.823 nan 8.280 nan 0.000 0.649 22 R N -0.968 119.721 120.500 0.314 0.000 3.516 22 R HA -0.267 4.075 4.340 0.003 0.000 0.271 22 R C 0.229 176.676 176.300 0.245 0.000 1.098 22 R CA 1.024 57.274 56.100 0.249 0.000 0.732 22 R CB -1.899 28.511 30.300 0.184 0.000 1.152 22 R HN 0.773 nan 8.270 nan 0.000 0.455 23 H N 1.327 120.450 119.070 0.088 0.000 2.964 23 H HA -0.007 4.550 4.556 0.003 0.000 0.328 23 H C 0.330 175.544 175.328 -0.190 0.000 1.030 23 H CA 0.218 56.096 56.048 -0.284 0.000 1.445 23 H CB 0.575 29.958 29.762 -0.631 0.000 1.449 23 H HN 0.237 nan 8.280 nan 0.000 0.581 24 Q N 5.174 124.839 119.800 -0.225 0.000 3.181 24 Q HA 0.055 4.397 4.340 0.003 0.000 0.293 24 Q C 1.169 176.966 176.000 -0.338 0.000 1.406 24 Q CA -0.373 55.315 55.803 -0.193 0.000 1.026 24 Q CB 0.412 29.093 28.738 -0.094 0.000 1.630 24 Q HN 0.595 nan 8.270 nan 0.000 0.553 25 V N -2.105 117.584 119.914 -0.374 0.000 3.565 25 V HA 0.136 4.258 4.120 0.003 0.000 0.260 25 V C 0.751 176.708 176.094 -0.228 0.000 1.231 25 V CA 0.178 62.253 62.300 -0.375 0.000 1.100 25 V CB -0.033 31.525 31.823 -0.441 0.000 0.807 25 V HN 0.419 nan 8.190 nan 0.000 0.454 26 L N 4.082 125.208 121.223 -0.161 0.000 2.423 26 L HA 0.485 4.827 4.340 0.003 0.000 0.249 26 L C -0.258 176.531 176.870 -0.134 0.000 1.276 26 L CA -0.212 54.553 54.840 -0.126 0.000 1.199 26 L CB 0.317 42.344 42.059 -0.053 0.000 1.407 26 L HN 0.386 nan 8.230 nan 0.000 0.410 27 V N -3.124 116.696 119.914 -0.156 0.000 2.962 27 V HA 0.667 4.789 4.120 0.003 0.000 0.313 27 V C 0.020 176.034 176.094 -0.133 0.000 1.099 27 V CA -0.824 61.398 62.300 -0.130 0.000 0.971 27 V CB 2.046 33.796 31.823 -0.121 0.000 1.028 27 V HN 0.528 nan 8.190 nan 0.000 0.430 28 D N 1.832 122.174 120.400 -0.097 0.000 3.608 28 D HA -0.291 4.351 4.640 0.003 0.000 0.152 28 D C 1.573 177.828 176.300 -0.075 0.000 0.971 28 D CA 1.922 55.877 54.000 -0.076 0.000 1.072 28 D CB -0.561 40.195 40.800 -0.074 0.000 0.507 28 D HN 1.044 nan 8.370 nan 0.000 0.520 29 E N 1.582 121.743 120.200 -0.065 0.000 2.265 29 E HA -0.091 4.261 4.350 0.003 0.000 0.196 29 E C 2.194 178.746 176.600 -0.080 0.000 0.996 29 E CA 1.570 57.970 56.400 -0.001 0.000 0.832 29 E CB -0.403 29.349 29.700 0.088 0.000 0.756 29 E HN 0.411 nan 8.360 nan 0.000 0.491 30 V N 2.075 121.767 119.914 -0.370 0.000 2.323 30 V HA -0.175 3.947 4.120 0.003 0.000 0.244 30 V C 2.774 178.712 176.094 -0.260 0.000 1.041 30 V CA 1.840 63.706 62.300 -0.724 0.000 1.025 30 V CB -0.952 30.449 31.823 -0.703 0.000 0.656 30 V HN 0.425 nan 8.190 nan 0.000 0.451 31 A N 0.112 122.837 122.820 -0.158 0.000 1.908 31 A HA -0.264 4.058 4.320 0.003 0.000 0.218 31 A C 1.986 179.558 177.584 -0.020 0.000 1.181 31 A CA 2.108 54.100 52.037 -0.076 0.000 0.627 31 A CB -0.670 18.279 19.000 -0.085 0.000 0.818 31 A HN 0.544 nan 8.150 nan 0.000 0.445 32 D N -0.347 120.050 120.400 -0.005 0.000 2.117 32 D HA -0.088 4.554 4.640 0.003 0.000 0.197 32 D C 2.078 178.431 176.300 0.089 0.000 0.987 32 D CA 1.510 55.531 54.000 0.035 0.000 0.829 32 D CB -0.749 40.077 40.800 0.043 0.000 0.961 32 D HN 0.446 nan 8.370 nan 0.000 0.460 33 G N 0.905 109.810 108.800 0.176 0.000 2.402 33 G HA2 -0.209 3.753 3.960 0.003 0.000 0.216 33 G HA3 -0.209 3.753 3.960 0.003 0.000 0.216 33 G C 1.608 176.634 174.900 0.211 0.000 1.162 33 G CA 0.460 45.722 45.100 0.270 0.000 0.777 33 G HN 0.232 nan 8.290 nan 0.000 0.539 34 L N 0.681 122.016 121.223 0.187 0.000 2.083 34 L HA 0.049 4.391 4.340 0.003 0.000 0.209 34 L C 2.682 179.617 176.870 0.110 0.000 1.083 34 L CA 1.907 56.847 54.840 0.166 0.000 0.752 34 L CB -0.481 41.671 42.059 0.155 0.000 0.899 34 L HN 0.151 nan 8.230 nan 0.000 0.433 35 K N -0.610 119.828 120.400 0.063 0.000 2.057 35 K HA -0.169 4.153 4.320 0.003 0.000 0.207 35 K C 1.805 178.429 176.600 0.039 0.000 1.049 35 K CA 1.572 57.876 56.287 0.028 0.000 0.931 35 K CB -0.291 32.210 32.500 0.002 0.000 0.714 35 K HN 0.336 nan 8.250 nan 0.000 0.440 36 D N 0.958 121.391 120.400 0.054 0.000 2.097 36 D HA -0.115 4.527 4.640 0.003 0.000 0.195 36 D C 1.888 178.222 176.300 0.057 0.000 0.989 36 D CA 0.987 55.016 54.000 0.049 0.000 0.827 36 D CB -0.191 40.641 40.800 0.052 0.000 0.966 36 D HN 0.129 nan 8.370 nan 0.000 0.456 37 I N 0.472 121.091 120.570 0.083 0.000 2.163 37 I HA -0.262 3.910 4.170 0.003 0.000 0.243 37 I C 2.407 178.581 176.117 0.094 0.000 1.085 37 I CA 0.795 62.151 61.300 0.093 0.000 1.347 37 I CB -0.169 37.907 38.000 0.127 0.000 1.044 37 I HN 0.004 nan 8.210 nan 0.000 0.408 38 L N 0.008 121.292 121.223 0.103 0.000 2.046 38 L HA -0.206 4.136 4.340 0.003 0.000 0.208 38 L C 2.780 179.681 176.870 0.052 0.000 1.077 38 L CA 1.340 56.237 54.840 0.096 0.000 0.747 38 L CB -0.566 41.543 42.059 0.085 0.000 0.896 38 L HN 0.180 nan 8.230 nan 0.000 0.432 39 R N -0.100 120.418 120.500 0.031 0.000 2.083 39 R HA -0.225 4.117 4.340 0.003 0.000 0.237 39 R C 1.990 178.299 176.300 0.016 0.000 1.137 39 R CA 1.993 58.100 56.100 0.011 0.000 0.951 39 R CB -0.457 29.847 30.300 0.007 0.000 0.851 39 R HN 0.327 nan 8.270 nan 0.000 0.434 40 D N 0.469 120.886 120.400 0.028 0.000 2.117 40 D HA -0.107 4.535 4.640 0.003 0.000 0.198 40 D C 1.761 178.080 176.300 0.032 0.000 0.982 40 D CA 1.107 55.124 54.000 0.028 0.000 0.828 40 D CB 0.032 40.852 40.800 0.033 0.000 0.967 40 D HN 0.142 nan 8.370 nan 0.000 0.464 41 I N 0.370 120.966 120.570 0.045 0.000 2.315 41 I HA -0.189 3.983 4.170 0.003 0.000 0.248 41 I C 2.489 178.625 176.117 0.032 0.000 1.117 41 I CA 0.907 62.236 61.300 0.048 0.000 1.404 41 I CB -0.312 37.730 38.000 0.071 0.000 1.071 41 I HN 0.043 nan 8.210 nan 0.000 0.419 42 A N 0.501 123.331 122.820 0.017 0.000 1.865 42 A HA -0.245 4.077 4.320 0.003 0.000 0.217 42 A C 2.406 179.976 177.584 -0.025 0.000 1.191 42 A CA 2.676 54.697 52.037 -0.026 0.000 0.623 42 A CB -1.246 17.729 19.000 -0.042 0.000 0.826 42 A HN 0.365 nan 8.150 nan 0.000 0.444 43 T N 0.057 114.606 114.554 -0.008 0.000 2.684 43 T HA -0.214 4.138 4.350 0.003 0.000 0.267 43 T C 2.016 176.727 174.700 0.019 0.000 1.036 43 T CA 1.951 64.052 62.100 0.002 0.000 1.148 43 T CB -0.329 68.542 68.868 0.005 0.000 0.863 43 T HN 0.638 nan 8.240 nan 0.000 0.436 44 Q N 0.600 120.414 119.800 0.024 0.000 2.291 44 Q HA 0.049 4.391 4.340 0.003 0.000 0.205 44 Q C 1.513 177.540 176.000 0.045 0.000 0.970 44 Q CA 0.667 56.489 55.803 0.032 0.000 0.876 44 Q CB 0.042 28.799 28.738 0.032 0.000 0.935 44 Q HN 0.436 nan 8.270 nan 0.000 0.455 45 N N -0.751 117.981 118.700 0.052 0.000 2.251 45 N HA 0.079 4.821 4.740 0.003 0.000 0.217 45 N C 0.183 175.797 175.510 0.174 0.000 1.124 45 N CA 0.656 53.762 53.050 0.094 0.000 0.843 45 N CB 1.364 39.904 38.487 0.088 0.000 1.024 45 N HN 0.301 nan 8.380 nan 0.000 0.501 46 G N 1.270 110.142 108.800 0.119 0.000 2.176 46 G HA2 -0.264 3.698 3.960 0.003 0.000 0.252 46 G HA3 -0.264 3.698 3.960 0.003 0.000 0.252 46 G C -0.091 174.863 174.900 0.091 0.000 1.024 46 G CA 0.198 45.395 45.100 0.163 0.000 0.755 46 G HN 0.246 nan 8.290 nan 0.000 0.507 47 L N -0.519 120.655 121.223 -0.081 0.000 2.334 47 L HA 0.660 5.002 4.340 0.003 0.000 0.270 47 L C 0.546 177.334 176.870 -0.136 0.000 1.018 47 L CA -0.943 53.744 54.840 -0.256 0.000 0.811 47 L CB 1.730 43.540 42.059 -0.415 0.000 1.271 47 L HN 0.247 nan 8.230 nan 0.000 0.443 48 E N 1.934 122.050 120.200 -0.139 0.000 2.134 48 E HA 0.241 4.593 4.350 0.003 0.000 0.278 48 E C -1.253 175.284 176.600 -0.106 0.000 0.959 48 E CA -0.913 55.434 56.400 -0.090 0.000 0.783 48 E CB 1.538 31.198 29.700 -0.067 0.000 1.095 48 E HN 0.328 nan 8.360 nan 0.000 0.399 49 L N 6.772 127.945 121.223 -0.083 0.000 2.334 49 L HA 0.103 4.445 4.340 0.003 0.000 0.286 49 L C 0.322 177.143 176.870 -0.081 0.000 1.108 49 L CA 0.257 55.047 54.840 -0.082 0.000 0.875 49 L CB 0.778 42.800 42.059 -0.061 0.000 1.246 49 L HN 0.601 nan 8.230 nan 0.000 0.439 50 V N 4.247 124.103 119.914 -0.097 0.000 2.379 50 V HA 0.154 4.276 4.120 0.003 0.000 0.245 50 V C 1.078 177.115 176.094 -0.094 0.000 1.044 50 V CA 1.321 63.565 62.300 -0.093 0.000 1.036 50 V CB -0.865 30.893 31.823 -0.108 0.000 0.664 50 V HN 0.867 nan 8.190 nan 0.000 0.453 51 A N -0.681 122.068 122.820 -0.117 0.000 2.606 51 A HA 0.780 5.102 4.320 0.003 0.000 0.293 51 A C -1.912 175.573 177.584 -0.166 0.000 1.082 51 A CA -0.406 51.554 52.037 -0.128 0.000 0.685 51 A CB 2.062 20.983 19.000 -0.132 0.000 1.284 51 A HN 0.201 nan 8.150 nan 0.000 0.408 52 L N 0.673 121.798 121.223 -0.163 0.000 2.482 52 L HA 0.757 5.099 4.340 0.003 0.000 0.263 52 L C -0.852 175.910 176.870 -0.179 0.000 0.957 52 L CA -0.096 54.635 54.840 -0.183 0.000 0.836 52 L CB 2.077 44.061 42.059 -0.126 0.000 1.324 52 L HN 0.914 nan 8.230 nan 0.000 0.406 53 E N 3.743 123.819 120.200 -0.207 0.000 2.248 53 E HA 0.692 5.044 4.350 0.003 0.000 0.267 53 E C -1.694 174.781 176.600 -0.209 0.000 0.877 53 E CA -1.031 55.269 56.400 -0.168 0.000 0.759 53 E CB 2.441 32.067 29.700 -0.124 0.000 1.182 53 E HN 0.327 nan 8.360 nan 0.000 0.418 54 V N 4.266 124.056 119.914 -0.207 0.000 2.378 54 V HA 0.305 4.427 4.120 0.003 0.000 0.288 54 V C -0.263 175.660 176.094 -0.283 0.000 1.016 54 V CA -0.717 61.436 62.300 -0.244 0.000 0.840 54 V CB 1.093 32.826 31.823 -0.151 0.000 0.994 54 V HN 0.766 nan 8.190 nan 0.000 0.431 55 M N 5.844 125.169 119.600 -0.460 0.000 2.613 55 M HA 0.499 4.981 4.480 0.003 0.000 0.301 55 M C -1.692 174.463 176.300 -0.242 0.000 1.205 55 M CA -3.075 51.978 55.300 -0.412 0.000 0.950 55 M CB 0.227 32.409 32.600 -0.696 0.000 1.585 55 M HN 0.098 nan 8.290 nan 0.000 0.490 56 P HA -0.151 nan 4.420 nan 0.000 0.218 56 P C 0.144 177.421 177.300 -0.038 0.000 1.148 56 P CA 1.526 64.573 63.100 -0.088 0.000 0.822 56 P CB 0.104 31.764 31.700 -0.067 0.000 0.784 57 D N -3.387 117.035 120.400 0.036 0.000 2.503 57 D HA 0.073 4.715 4.640 0.003 0.000 0.218 57 D C 0.189 176.661 176.300 0.286 0.000 1.183 57 D CA -0.531 53.561 54.000 0.153 0.000 0.827 57 D CB -0.451 40.457 40.800 0.180 0.000 1.034 57 D HN 0.268 nan 8.370 nan 0.000 0.510 58 Y N -1.073 119.239 120.300 0.020 0.000 2.677 58 Y HA 0.595 5.147 4.550 0.003 0.000 0.334 58 Y C -1.664 174.137 175.900 -0.164 0.000 1.196 58 Y CA -1.804 56.267 58.100 -0.048 0.000 1.059 58 Y CB 0.960 39.411 38.460 -0.016 0.000 1.315 58 Y HN -0.066 nan 8.280 nan 0.000 0.455 59 V N -0.297 119.442 119.914 -0.291 0.000 2.769 59 V HA 0.654 4.776 4.120 0.003 0.000 0.312 59 V C -1.377 174.586 176.094 -0.218 0.000 1.061 59 V CA -0.475 61.540 62.300 -0.474 0.000 0.931 59 V CB 1.736 33.039 31.823 -0.868 0.000 1.010 59 V HN 1.209 nan 8.190 nan 0.000 0.433 60 H N 4.318 123.246 119.070 -0.238 0.000 2.906 60 H HA 0.690 5.248 4.556 0.003 0.000 0.324 60 H C -1.989 173.289 175.328 -0.085 0.000 0.973 60 H CA -0.847 55.160 56.048 -0.068 0.000 1.321 60 H CB 1.712 31.533 29.762 0.098 0.000 1.535 60 H HN 0.644 nan 8.280 nan 0.000 0.518 61 L N 4.772 126.014 121.223 0.032 0.000 2.331 61 L HA 0.311 4.653 4.340 0.003 0.000 0.275 61 L C -0.711 176.151 176.870 -0.014 0.000 1.022 61 L CA -0.829 53.969 54.840 -0.069 0.000 0.812 61 L CB 1.521 43.572 42.059 -0.014 0.000 1.257 61 L HN 0.503 nan 8.230 nan 0.000 0.435 62 L N 3.573 124.715 121.223 -0.135 0.000 2.319 62 L HA 0.620 4.962 4.340 0.003 0.000 0.281 62 L C -1.276 175.515 176.870 -0.133 0.000 1.005 62 L CA -0.068 54.665 54.840 -0.177 0.000 0.828 62 L CB 1.007 42.903 42.059 -0.271 0.000 1.227 62 L HN 0.429 nan 8.230 nan 0.000 0.415 63 L N 4.848 126.012 121.223 -0.098 0.000 2.333 63 L HA 0.709 5.051 4.340 0.003 0.000 0.280 63 L C 0.500 177.286 176.870 -0.140 0.000 1.004 63 L CA -0.622 54.150 54.840 -0.114 0.000 0.820 63 L CB 1.922 43.914 42.059 -0.111 0.000 1.247 63 L HN 0.759 nan 8.230 nan 0.000 0.416 64 G N 1.953 110.658 108.800 -0.159 0.000 2.332 64 G HA2 0.702 4.664 3.960 0.003 0.000 0.310 64 G HA3 0.702 4.664 3.960 0.003 0.000 0.310 64 G C -0.691 174.109 174.900 -0.167 0.000 1.123 64 G CA -0.070 44.948 45.100 -0.137 0.000 0.873 64 G HN 0.729 nan 8.290 nan 0.000 0.460 65 A N 1.732 124.485 122.820 -0.111 0.000 2.486 65 A HA 0.953 5.275 4.320 0.003 0.000 0.289 65 A C 0.300 177.937 177.584 0.087 0.000 1.176 65 A CA -0.261 51.694 52.037 -0.136 0.000 0.757 65 A CB 1.411 20.375 19.000 -0.060 0.000 1.337 65 A HN 1.334 nan 8.150 nan 0.000 0.423 66 T N -1.954 112.700 114.554 0.167 0.000 2.943 66 T HA 0.574 4.926 4.350 0.003 0.000 0.284 66 T C -2.204 172.424 174.700 -0.119 0.000 1.015 66 T CA -1.672 60.326 62.100 -0.169 0.000 1.042 66 T CB 1.270 70.093 68.868 -0.076 0.000 1.055 66 T HN 0.202 nan 8.240 nan 0.000 0.500 67 P HA -0.076 nan 4.420 nan 0.000 0.218 67 P C 1.243 178.462 177.300 -0.134 0.000 1.148 67 P CA 1.047 64.002 63.100 -0.243 0.000 0.822 67 P CB 0.020 31.435 31.700 -0.475 0.000 0.784 68 Q N -2.440 117.256 119.800 -0.173 0.000 2.435 68 Q HA -0.024 4.318 4.340 0.003 0.000 0.207 68 Q C 0.268 176.229 176.000 -0.065 0.000 0.956 68 Q CA 0.452 56.173 55.803 -0.137 0.000 0.917 68 Q CB -0.800 27.833 28.738 -0.176 0.000 0.997 68 Q HN 0.484 nan 8.270 nan 0.000 0.497 69 H N -0.789 118.297 119.070 0.026 0.000 2.803 69 H HA 0.210 4.768 4.556 0.003 0.000 0.330 69 H C -0.803 174.619 175.328 0.158 0.000 1.057 69 H CA -0.122 56.018 56.048 0.152 0.000 1.458 69 H CB 0.721 30.626 29.762 0.239 0.000 1.470 69 H HN -0.117 nan 8.280 nan 0.000 0.560 70 V N 6.255 126.302 119.914 0.220 0.000 2.347 70 V HA 0.037 4.159 4.120 0.003 0.000 0.280 70 V C 1.288 177.194 176.094 -0.313 0.000 1.021 70 V CA -0.231 62.056 62.300 -0.021 0.000 0.847 70 V CB 0.928 32.724 31.823 -0.045 0.000 0.990 70 V HN 0.811 nan 8.190 nan 0.000 0.444 71 I N 5.893 126.123 120.570 -0.566 0.000 2.118 71 I HA -0.146 4.026 4.170 0.003 0.000 0.241 71 I C -0.411 175.095 176.117 -1.017 0.000 1.070 71 I CA 1.882 62.434 61.300 -1.246 0.000 1.327 71 I CB -0.906 36.619 38.000 -0.790 0.000 1.034 71 I HN 0.547 nan 8.210 nan 0.000 0.405 72 P HA -0.140 nan 4.420 nan 0.000 0.219 72 P C 0.855 177.949 177.300 -0.343 0.000 1.146 72 P CA 1.453 64.325 63.100 -0.380 0.000 0.808 72 P CB -0.077 31.522 31.700 -0.168 0.000 0.779 73 D N -0.864 119.367 120.400 -0.282 0.000 2.103 73 D HA -0.121 4.521 4.640 0.003 0.000 0.199 73 D C 1.714 177.961 176.300 -0.088 0.000 0.978 73 D CA 1.101 55.020 54.000 -0.134 0.000 0.829 73 D CB -0.935 39.839 40.800 -0.044 0.000 0.981 73 D HN 0.276 nan 8.370 nan 0.000 0.464 74 F N 0.308 120.202 119.950 -0.093 0.000 2.325 74 F HA 0.017 4.546 4.527 0.003 0.000 0.299 74 F C 1.992 177.686 175.800 -0.176 0.000 1.090 74 F CA 0.259 58.207 58.000 -0.087 0.000 1.392 74 F CB -1.109 37.876 39.000 -0.025 0.000 1.053 74 F HN -0.214 nan 8.300 nan 0.000 0.521 75 V N 0.962 120.679 119.914 -0.328 0.000 2.255 75 V HA -0.308 3.814 4.120 0.003 0.000 0.247 75 V C 2.559 178.415 176.094 -0.398 0.000 1.051 75 V CA 2.442 64.468 62.300 -0.456 0.000 1.018 75 V CB -1.155 30.092 31.823 -0.960 0.000 0.641 75 V HN 0.383 nan 8.190 nan 0.000 0.445 76 K N -0.299 119.915 120.400 -0.310 0.000 2.063 76 K HA -0.110 4.212 4.320 0.003 0.000 0.208 76 K C 2.374 178.892 176.600 -0.136 0.000 1.048 76 K CA 1.281 57.445 56.287 -0.206 0.000 0.928 76 K CB -1.195 31.223 32.500 -0.135 0.000 0.713 76 K HN 0.690 nan 8.250 nan 0.000 0.442 77 A N 0.858 123.632 122.820 -0.076 0.000 1.883 77 A HA -0.085 4.237 4.320 0.003 0.000 0.217 77 A C 2.325 179.891 177.584 -0.029 0.000 1.186 77 A CA 1.763 53.790 52.037 -0.017 0.000 0.624 77 A CB -0.603 18.422 19.000 0.043 0.000 0.822 77 A HN 0.359 nan 8.150 nan 0.000 0.444 78 L N -0.945 120.243 121.223 -0.058 0.000 2.017 78 L HA -0.193 4.149 4.340 0.003 0.000 0.208 78 L C 2.681 179.431 176.870 -0.201 0.000 1.073 78 L CA 1.812 56.621 54.840 -0.051 0.000 0.745 78 L CB -0.364 41.715 42.059 0.034 0.000 0.894 78 L HN 0.345 nan 8.230 nan 0.000 0.432 79 K N -0.396 119.699 120.400 -0.508 0.000 2.031 79 K HA -0.066 4.256 4.320 0.003 0.000 0.205 79 K C 2.125 178.706 176.600 -0.033 0.000 1.049 79 K CA 1.181 57.061 56.287 -0.679 0.000 0.939 79 K CB -0.431 31.516 32.500 -0.920 0.000 0.717 79 K HN 0.358 nan 8.250 nan 0.000 0.438 80 G N 1.012 109.786 108.800 -0.045 0.000 2.414 80 G HA2 -0.249 3.713 3.960 0.003 0.000 0.215 80 G HA3 -0.249 3.713 3.960 0.003 0.000 0.215 80 G C 1.608 176.557 174.900 0.083 0.000 1.188 80 G CA 0.963 46.091 45.100 0.048 0.000 0.783 80 G HN 0.352 nan 8.290 nan 0.000 0.537 81 A N 1.158 124.016 122.820 0.063 0.000 1.930 81 A HA 0.021 4.343 4.320 0.003 0.000 0.217 81 A C 2.731 180.385 177.584 0.117 0.000 1.175 81 A CA 2.402 54.486 52.037 0.079 0.000 0.627 81 A CB -0.670 18.368 19.000 0.063 0.000 0.815 81 A HN 0.709 nan 8.150 nan 0.000 0.443 82 S N 0.393 116.201 115.700 0.180 0.000 2.368 82 S HA -0.007 4.465 4.470 0.003 0.000 0.225 82 S C 2.111 176.845 174.600 0.224 0.000 1.030 82 S CA 1.363 59.733 58.200 0.283 0.000 0.999 82 S CB -0.727 62.754 63.200 0.468 0.000 0.844 82 S HN 0.864 nan 8.310 nan 0.000 0.459 83 A N 2.111 125.050 122.820 0.199 0.000 1.877 83 A HA -0.050 4.272 4.320 0.003 0.000 0.216 83 A C 2.516 179.953 177.584 -0.246 0.000 1.186 83 A CA 1.594 53.465 52.037 -0.276 0.000 0.620 83 A CB -0.911 17.968 19.000 -0.203 0.000 0.822 83 A HN 0.498 nan 8.150 nan 0.000 0.443 84 R N -0.604 119.918 120.500 0.037 0.000 2.083 84 R HA -0.058 4.284 4.340 0.003 0.000 0.237 84 R C 2.419 178.773 176.300 0.089 0.000 1.137 84 R CA 1.696 57.873 56.100 0.128 0.000 0.951 84 R CB -1.003 29.365 30.300 0.112 0.000 0.851 84 R HN 0.746 nan 8.270 nan 0.000 0.434 85 R N -0.358 120.175 120.500 0.054 0.000 2.148 85 R HA 0.157 4.499 4.340 0.003 0.000 0.223 85 R C 2.443 178.759 176.300 0.027 0.000 1.088 85 R CA 1.204 57.332 56.100 0.046 0.000 0.985 85 R CB -0.161 30.174 30.300 0.058 0.000 0.880 85 R HN 0.235 nan 8.270 nan 0.000 0.451 86 M N -0.508 119.086 119.600 -0.010 0.000 2.200 86 M HA -0.046 4.436 4.480 0.003 0.000 0.265 86 M C 1.735 178.050 176.300 0.025 0.000 1.066 86 M CA 1.393 56.704 55.300 0.019 0.000 1.127 86 M CB -0.490 32.050 32.600 -0.100 0.000 1.379 86 M HN 0.026 nan 8.290 nan 0.000 0.420 87 F N 0.754 120.714 119.950 0.016 0.000 2.171 87 F HA -0.124 4.405 4.527 0.003 0.000 0.300 87 F C 2.710 178.505 175.800 -0.009 0.000 1.090 87 F CA 1.004 58.999 58.000 -0.009 0.000 1.293 87 F CB -1.319 37.664 39.000 -0.028 0.000 1.013 87 F HN 0.137 nan 8.300 nan 0.000 0.486 88 S N -0.176 115.619 115.700 0.158 0.000 2.355 88 S HA -0.105 4.367 4.470 0.003 0.000 0.222 88 S C 2.374 176.944 174.600 -0.049 0.000 1.031 88 S CA 1.036 59.267 58.200 0.052 0.000 0.993 88 S CB -0.654 62.564 63.200 0.030 0.000 0.859 88 S HN 0.339 nan 8.310 nan 0.000 0.453 89 A N 0.238 122.966 122.820 -0.155 0.000 1.968 89 A HA 0.174 4.496 4.320 0.003 0.000 0.217 89 A C 0.366 177.523 177.584 -0.712 0.000 1.169 89 A CA 0.933 52.673 52.037 -0.496 0.000 0.638 89 A CB -0.185 18.400 19.000 -0.693 0.000 0.812 89 A HN 0.430 nan 8.150 nan 0.000 0.446 90 F N -1.320 118.682 119.950 0.085 0.000 2.769 90 F HA 0.361 4.890 4.527 0.003 0.000 0.358 90 F C -2.176 173.678 175.800 0.090 0.000 1.285 90 F CA -2.392 55.686 58.000 0.129 0.000 1.199 90 F CB 1.360 40.394 39.000 0.056 0.000 1.558 90 F HN -0.006 nan 8.300 nan 0.000 0.583 91 P HA -0.223 nan 4.420 nan 0.000 0.219 91 P C 1.832 179.236 177.300 0.173 0.000 1.146 91 P CA 1.593 64.799 63.100 0.177 0.000 0.808 91 P CB -0.243 31.532 31.700 0.126 0.000 0.779 92 H N -0.303 118.874 119.070 0.177 0.000 2.489 92 H HA -0.039 4.519 4.556 0.004 0.000 0.293 92 H C 1.536 176.958 175.328 0.157 0.000 1.066 92 H CA 0.818 56.951 56.048 0.142 0.000 1.305 92 H CB -1.204 28.628 29.762 0.117 0.000 1.386 92 H HN 0.177 nan 8.280 nan 0.000 0.551 93 L N 0.602 121.579 121.223 -0.409 0.000 2.376 93 L HA -0.030 4.312 4.340 0.003 0.000 0.219 93 L C 0.889 177.855 176.870 0.161 0.000 1.133 93 L CA 0.609 55.343 54.840 -0.177 0.000 0.816 93 L CB -0.211 41.760 42.059 -0.147 0.000 0.933 93 L HN 0.052 nan 8.230 nan 0.000 0.449 94 K N 2.158 122.617 120.400 0.098 0.000 2.237 94 K HA 0.106 4.428 4.320 0.003 0.000 0.283 94 K C -0.323 176.309 176.600 0.053 0.000 1.080 94 K CA 0.358 56.604 56.287 -0.068 0.000 0.965 94 K CB 0.025 32.408 32.500 -0.194 0.000 1.098 94 K HN 0.225 nan 8.250 nan 0.000 0.434 95 Q N 3.002 122.880 119.800 0.129 0.000 2.891 95 Q HA 0.128 4.470 4.340 0.003 0.000 0.242 95 Q C -2.180 173.964 176.000 0.239 0.000 0.959 95 Q CA -1.824 54.119 55.803 0.234 0.000 0.707 95 Q CB 1.581 30.548 28.738 0.382 0.000 1.283 95 Q HN 0.260 nan 8.270 nan 0.000 0.480 96 P HA -0.242 nan 4.420 nan 0.000 0.218 96 P C 0.951 178.345 177.300 0.157 0.000 1.146 96 P CA 1.287 64.462 63.100 0.125 0.000 0.813 96 P CB 0.251 31.994 31.700 0.071 0.000 0.778 97 H N -1.825 117.272 119.070 0.045 0.000 2.390 97 H HA -0.134 4.424 4.556 0.003 0.000 0.298 97 H C 0.553 175.725 175.328 -0.260 0.000 1.106 97 H CA 1.358 57.336 56.048 -0.116 0.000 1.297 97 H CB -0.776 28.912 29.762 -0.122 0.000 1.375 97 H HN 0.212 nan 8.280 nan 0.000 0.509 98 W N 0.100 121.371 121.300 -0.049 0.000 3.151 98 W HA 0.372 5.034 4.660 0.003 0.000 0.424 98 W C 1.380 178.046 176.519 0.244 0.000 1.012 98 W CA 0.294 57.645 57.345 0.011 0.000 2.018 98 W CB 0.002 29.428 29.460 -0.056 0.000 1.087 98 W HN 0.399 nan 8.180 nan 0.000 0.740 99 G N 0.554 109.565 108.800 0.352 0.000 2.212 99 G HA2 -0.185 3.777 3.960 0.003 0.000 0.267 99 G HA3 -0.185 3.777 3.960 0.003 0.000 0.267 99 G C 1.223 176.240 174.900 0.196 0.000 1.002 99 G CA 0.588 45.842 45.100 0.256 0.000 0.729 99 G HN 1.152 nan 8.290 nan 0.000 0.517 100 G N -0.797 108.141 108.800 0.229 0.000 2.143 100 G HA2 -0.228 3.734 3.960 0.003 0.000 0.249 100 G HA3 -0.228 3.734 3.960 0.003 0.000 0.249 100 G C 0.942 176.023 174.900 0.302 0.000 0.981 100 G CA 0.967 46.188 45.100 0.202 0.000 0.665 100 G HN 1.723 nan 8.290 nan 0.000 0.528 101 N N -1.715 117.142 118.700 0.261 0.000 2.289 101 N HA -0.224 4.518 4.740 0.003 0.000 0.225 101 N C 0.661 176.123 175.510 -0.081 0.000 0.871 101 N CA 2.120 55.254 53.050 0.140 0.000 2.759 101 N CB -0.942 37.586 38.487 0.069 0.000 0.818 101 N HN 0.657 nan 8.380 nan 0.000 0.471 102 L N 0.373 121.438 121.223 -0.264 0.000 2.276 102 L HA 0.464 4.806 4.340 0.003 0.000 0.286 102 L C -0.483 176.158 176.870 -0.382 0.000 1.024 102 L CA -0.384 53.904 54.840 -0.921 0.000 0.826 102 L CB 0.421 41.525 42.059 -1.593 0.000 1.211 102 L HN 0.193 nan 8.230 nan 0.000 0.422 103 W N 1.317 122.667 121.300 0.083 0.000 3.038 103 W HA 0.292 4.954 4.660 0.004 0.000 0.347 103 W C 0.128 176.692 176.519 0.074 0.000 1.219 103 W CA -0.759 56.653 57.345 0.110 0.000 1.142 103 W CB 1.030 30.531 29.460 0.069 0.000 1.484 103 W HN 0.338 nan 8.180 nan 0.000 0.586 104 N N 2.793 121.738 118.700 0.409 0.000 2.412 104 N HA 0.030 4.772 4.740 0.003 0.000 0.254 104 N C -1.097 174.545 175.510 0.220 0.000 1.232 104 N CA -0.931 52.252 53.050 0.221 0.000 0.880 104 N CB 1.075 39.692 38.487 0.217 0.000 1.076 104 N HN 0.056 nan 8.380 nan 0.000 0.458 105 P HA -0.078 nan 4.420 nan 0.000 0.225 105 P C 0.381 177.771 177.300 0.150 0.000 1.148 105 P CA 0.647 63.819 63.100 0.121 0.000 0.779 105 P CB 0.183 31.930 31.700 0.078 0.000 0.780 106 S N -0.421 115.388 115.700 0.183 0.000 2.632 106 S HA 0.437 4.909 4.470 0.003 0.000 0.271 106 S C -0.620 174.194 174.600 0.357 0.000 1.260 106 S CA -0.598 57.727 58.200 0.208 0.000 1.010 106 S CB 0.093 63.420 63.200 0.211 0.000 0.965 106 S HN 0.163 nan 8.310 nan 0.000 0.534 107 Y N -0.320 120.073 120.300 0.155 0.000 2.615 107 Y HA 0.756 5.307 4.550 0.002 0.000 0.341 107 Y C -0.720 175.066 175.900 -0.189 0.000 1.089 107 Y CA -1.497 56.663 58.100 0.099 0.000 1.049 107 Y CB 0.586 39.068 38.460 0.036 0.000 1.296 107 Y HN 0.700 nan 8.280 nan 0.000 0.470 108 C N 2.680 121.816 119.300 -0.273 0.000 2.396 108 C HA 0.856 5.318 4.460 0.003 0.000 0.321 108 C C -1.246 173.696 174.990 -0.081 0.000 1.233 108 C CA -0.570 58.102 59.018 -0.577 0.000 1.440 108 C CB 0.435 27.392 27.740 -1.306 0.000 2.110 108 C HN 0.884 nan 8.230 nan 0.000 0.473 109 V N 7.890 127.798 119.914 -0.009 0.000 2.531 109 V HA 0.733 4.855 4.120 0.003 0.000 0.301 109 V C -1.077 175.074 176.094 0.094 0.000 1.034 109 V CA -0.341 62.031 62.300 0.121 0.000 0.865 109 V CB 1.732 33.662 31.823 0.178 0.000 0.995 109 V HN 0.889 nan 8.190 nan 0.000 0.424 110 L N 5.671 127.003 121.223 0.182 0.000 2.431 110 L HA 0.614 4.956 4.340 0.003 0.000 0.266 110 L C 0.204 177.259 176.870 0.307 0.000 0.978 110 L CA -0.639 54.311 54.840 0.184 0.000 0.822 110 L CB 2.665 44.786 42.059 0.104 0.000 1.310 110 L HN 0.724 nan 8.230 nan 0.000 0.409 111 T N -0.996 113.711 114.554 0.254 0.000 2.882 111 T HA 0.421 4.773 4.350 0.003 0.000 0.287 111 T C 0.382 175.221 174.700 0.231 0.000 1.014 111 T CA -0.749 61.490 62.100 0.232 0.000 1.049 111 T CB 1.464 70.428 68.868 0.161 0.000 1.001 111 T HN 0.205 nan 8.240 nan 0.000 0.525 112 V N 3.059 123.112 119.914 0.231 0.000 2.681 112 V HA 0.314 4.436 4.120 0.003 0.000 0.306 112 V C 0.905 177.067 176.094 0.113 0.000 1.077 112 V CA 0.986 63.414 62.300 0.212 0.000 1.224 112 V CB -0.381 31.533 31.823 0.152 0.000 0.879 112 V HN 1.311 nan 8.190 nan 0.000 0.494 113 S N 3.190 118.934 115.700 0.074 0.000 2.752 113 S HA 0.418 4.890 4.470 0.003 0.000 0.284 113 S C 0.390 174.989 174.600 -0.001 0.000 1.189 113 S CA -0.776 57.455 58.200 0.051 0.000 0.835 113 S CB 1.642 64.894 63.200 0.085 0.000 1.192 113 S HN 0.554 nan 8.310 nan 0.000 0.506 114 E N -0.136 120.036 120.200 -0.048 0.000 2.418 114 E HA -0.062 4.290 4.350 0.003 0.000 0.197 114 E C 0.421 176.828 176.600 -0.322 0.000 1.026 114 E CA 0.960 57.244 56.400 -0.193 0.000 0.862 114 E CB -0.223 29.315 29.700 -0.270 0.000 0.799 114 E HN 0.680 nan 8.360 nan 0.000 0.518 115 H N -1.543 117.514 119.070 -0.021 0.000 2.594 115 H HA 0.130 4.688 4.556 0.003 0.000 0.279 115 H C 1.640 176.933 175.328 -0.059 0.000 1.042 115 H CA 0.176 56.206 56.048 -0.030 0.000 1.177 115 H CB 0.649 30.398 29.762 -0.021 0.000 1.524 115 H HN -0.031 nan 8.280 nan 0.000 0.537 116 T N 0.068 114.612 114.554 -0.018 0.000 2.685 116 T HA -0.253 4.099 4.350 0.003 0.000 0.268 116 T C 2.035 176.663 174.700 -0.121 0.000 1.034 116 T CA 1.459 63.483 62.100 -0.128 0.000 1.149 116 T CB 0.036 68.734 68.868 -0.285 0.000 0.860 116 T HN 0.398 nan 8.240 nan 0.000 0.449 117 R N 0.356 120.813 120.500 -0.071 0.000 2.066 117 R HA 0.032 4.374 4.340 0.003 0.000 0.232 117 R C 2.751 179.036 176.300 -0.026 0.000 1.131 117 R CA 1.250 57.322 56.100 -0.047 0.000 0.955 117 R CB -0.398 29.893 30.300 -0.015 0.000 0.851 117 R HN 0.403 nan 8.270 nan 0.000 0.432 118 A N 0.607 123.433 122.820 0.010 0.000 1.930 118 A HA -0.196 4.126 4.320 0.003 0.000 0.217 118 A C 1.999 179.586 177.584 0.005 0.000 1.175 118 A CA 1.167 53.219 52.037 0.025 0.000 0.627 118 A CB -0.364 18.684 19.000 0.080 0.000 0.815 118 A HN 0.398 nan 8.150 nan 0.000 0.443 119 Q N -0.522 119.278 119.800 -0.000 0.000 2.050 119 Q HA -0.132 4.210 4.340 0.003 0.000 0.202 119 Q C 2.018 178.003 176.000 -0.025 0.000 0.980 119 Q CA 1.696 57.490 55.803 -0.015 0.000 0.840 119 Q CB -0.326 28.395 28.738 -0.029 0.000 0.898 119 Q HN 0.743 nan 8.270 nan 0.000 0.424 120 I N 0.343 120.865 120.570 -0.080 0.000 2.226 120 I HA -0.326 3.846 4.170 0.003 0.000 0.245 120 I C 2.981 179.044 176.117 -0.089 0.000 1.100 120 I CA 1.573 62.809 61.300 -0.106 0.000 1.374 120 I CB -0.661 37.210 38.000 -0.214 0.000 1.057 120 I HN 0.314 nan 8.210 nan 0.000 0.413 121 Q N 0.398 120.154 119.800 -0.073 0.000 2.050 121 Q HA -0.275 4.067 4.340 0.003 0.000 0.202 121 Q C 2.166 178.129 176.000 -0.062 0.000 0.980 121 Q CA 2.256 58.015 55.803 -0.073 0.000 0.840 121 Q CB -1.359 27.360 28.738 -0.031 0.000 0.898 121 Q HN 0.577 nan 8.270 nan 0.000 0.424 122 Q N -0.971 118.816 119.800 -0.023 0.000 2.045 122 Q HA -0.200 4.142 4.340 0.003 0.000 0.206 122 Q C 2.033 178.031 176.000 -0.003 0.000 0.991 122 Q CA 1.637 57.436 55.803 -0.007 0.000 0.851 122 Q CB -1.079 27.667 28.738 0.013 0.000 0.911 122 Q HN 0.965 nan 8.270 nan 0.000 0.418 123 Y N 0.822 121.066 120.300 -0.094 0.000 2.097 123 Y HA -0.204 4.349 4.550 0.004 0.000 0.282 123 Y C 2.013 177.849 175.900 -0.105 0.000 1.152 123 Y CA 1.645 59.690 58.100 -0.091 0.000 1.136 123 Y CB -0.367 38.030 38.460 -0.106 0.000 0.975 123 Y HN 0.157 nan 8.280 nan 0.000 0.498 124 I N 0.716 121.101 120.570 -0.309 0.000 2.252 124 I HA -0.251 3.921 4.170 0.003 0.000 0.245 124 I C 2.221 178.175 176.117 -0.271 0.000 1.102 124 I CA 1.605 62.657 61.300 -0.413 0.000 1.385 124 I CB -1.371 36.319 38.000 -0.517 0.000 1.064 124 I HN 0.383 nan 8.210 nan 0.000 0.414 125 E N 0.688 120.777 120.200 -0.185 0.000 2.204 125 E HA -0.200 4.152 4.350 0.003 0.000 0.195 125 E C 1.502 178.030 176.600 -0.118 0.000 0.990 125 E CA 0.767 57.085 56.400 -0.137 0.000 0.821 125 E CB -0.077 29.567 29.700 -0.093 0.000 0.750 125 E HN 0.458 nan 8.360 nan 0.000 0.477 126 N N 0.673 119.314 118.700 -0.099 0.000 2.467 126 N HA -0.047 4.695 4.740 0.003 0.000 0.184 126 N C -0.142 175.408 175.510 0.066 0.000 1.106 126 N CA 0.533 53.592 53.050 0.015 0.000 0.892 126 N CB 0.273 38.746 38.487 -0.023 0.000 0.969 126 N HN 0.124 nan 8.380 nan 0.000 0.454 127 Q N 0.815 120.566 119.800 -0.082 0.000 2.294 127 Q HA 0.150 4.492 4.340 0.003 0.000 0.257 127 Q C -0.186 175.892 176.000 0.130 0.000 0.955 127 Q CA 0.196 55.992 55.803 -0.012 0.000 0.936 127 Q CB 0.564 29.217 28.738 -0.142 0.000 1.188 127 Q HN 0.333 nan 8.270 nan 0.000 0.420 128 H N 0.619 119.698 119.070 0.015 0.000 2.527 128 H HA 0.475 5.033 4.556 0.003 0.000 0.321 128 H C -0.402 175.004 175.328 0.129 0.000 1.087 128 H CA -0.624 55.457 56.048 0.055 0.000 1.337 128 H CB 1.527 31.316 29.762 0.044 0.000 1.440 128 H HN 0.653 nan 8.280 nan 0.000 0.490 129 A N 3.041 125.958 122.820 0.161 0.000 2.320 129 A HA 0.524 4.846 4.320 0.003 0.000 0.287 129 A C 0.519 178.216 177.584 0.188 0.000 1.181 129 A CA -0.375 51.788 52.037 0.209 0.000 0.831 129 A CB 0.207 19.295 19.000 0.146 0.000 1.102 129 A HN 0.833 nan 8.150 nan 0.000 0.513 130 A N 0.000 122.945 122.820 0.208 0.000 2.254 130 A HA 0.000 4.322 4.320 0.003 0.000 0.244 130 A CA 0.000 52.006 52.037 -0.052 0.000 0.836 130 A CB 0.000 18.695 19.000 -0.507 0.000 0.831 130 A HN 0.000 nan 8.150 nan 0.000 0.486