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 2egj_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFIYRRRVQF YETDAQGIVH HSNYFRYFEE ARGEFLRSKG FPYSKMRDMG DATA SEQUENCE LEVVLLNAYC EYKKPLFYDD VFEVHLNLEE LSRFTFTFSY IVFKEDIAVA DATA SEQUENCE KANTKHCMVK NGKIVSIPKE VLEVLK 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.371 177.300 0.118 0.000 1.155 2 P CA 0.000 63.153 63.100 0.088 0.000 0.800 2 P CB 0.000 31.760 31.700 0.101 0.000 0.726 3 F N 0.908 120.861 119.950 0.005 0.000 2.404 3 F HA 0.748 5.289 4.527 0.022 0.000 0.339 3 F C -0.087 175.725 175.800 0.020 0.000 1.105 3 F CA -0.927 57.111 58.000 0.064 0.000 1.087 3 F CB 0.717 39.823 39.000 0.178 0.000 1.143 3 F HN 0.372 nan 8.300 nan 0.000 0.491 4 I N 7.116 127.224 120.570 -0.770 0.000 2.354 4 I HA 0.184 4.367 4.170 0.023 0.000 0.292 4 I C -1.444 174.314 176.117 -0.598 0.000 0.989 4 I CA -0.941 60.027 61.300 -0.553 0.000 1.188 4 I CB 1.291 39.003 38.000 -0.479 0.000 1.342 4 I HN 0.558 nan 8.210 nan 0.000 0.457 5 Y N 7.393 127.534 120.300 -0.265 0.000 2.328 5 Y HA 0.467 5.030 4.550 0.022 0.000 0.337 5 Y C -0.409 175.420 175.900 -0.118 0.000 0.966 5 Y CA -0.802 57.240 58.100 -0.097 0.000 1.136 5 Y CB 0.914 39.478 38.460 0.174 0.000 1.170 5 Y HN 0.495 nan 8.280 nan 0.000 0.470 6 R N 5.212 125.291 120.500 -0.702 0.000 2.474 6 R HA 0.696 5.050 4.340 0.023 0.000 0.295 6 R C -1.375 174.310 176.300 -1.025 0.000 0.980 6 R CA -0.797 54.888 56.100 -0.693 0.000 0.934 6 R CB 1.093 31.142 30.300 -0.418 0.000 1.101 6 R HN 0.826 nan 8.270 nan 0.000 0.469 7 R N 2.074 121.937 120.500 -1.062 0.000 2.594 7 R HA 0.282 4.636 4.340 0.023 0.000 0.265 7 R C -1.806 173.910 176.300 -0.973 0.000 1.070 7 R CA -0.668 54.776 56.100 -1.093 0.000 0.909 7 R CB 1.240 30.721 30.300 -1.364 0.000 1.243 7 R HN 0.678 nan 8.270 nan 0.000 0.455 8 R N 3.302 123.497 120.500 -0.507 0.000 2.393 8 R HA 0.526 4.880 4.340 0.023 0.000 0.310 8 R C -0.840 175.406 176.300 -0.090 0.000 0.968 8 R CA -0.731 55.215 56.100 -0.257 0.000 0.867 8 R CB 1.466 31.669 30.300 -0.162 0.000 1.124 8 R HN 0.454 nan 8.270 nan 0.000 0.450 9 V N 5.204 125.153 119.914 0.058 0.000 2.585 9 V HA -0.003 4.131 4.120 0.023 0.000 0.296 9 V C 0.242 176.413 176.094 0.129 0.000 1.035 9 V CA 0.172 62.554 62.300 0.137 0.000 1.084 9 V CB 1.104 33.018 31.823 0.153 0.000 0.953 9 V HN 0.709 nan 8.190 nan 0.000 0.483 10 Q N 2.371 122.209 119.800 0.063 0.000 2.214 10 Q HA 0.318 4.672 4.340 0.023 0.000 0.251 10 Q C 0.680 176.703 176.000 0.039 0.000 0.936 10 Q CA -0.660 55.161 55.803 0.030 0.000 0.894 10 Q CB 1.114 29.622 28.738 -0.383 0.000 1.252 10 Q HN 0.684 nan 8.270 nan 0.000 0.448 11 F N 1.920 121.864 119.950 -0.009 0.000 2.126 11 F HA -0.300 4.231 4.527 0.007 0.000 0.299 11 F C 1.938 177.663 175.800 -0.125 0.000 1.096 11 F CA 1.908 59.751 58.000 -0.263 0.000 1.255 11 F CB -0.187 38.524 39.000 -0.480 0.000 0.997 11 F HN 0.730 nan 8.300 nan 0.000 0.479 12 Y N -0.526 119.843 120.300 0.115 0.000 2.569 12 Y HA -0.044 4.519 4.550 0.023 0.000 0.293 12 Y C 1.644 177.531 175.900 -0.023 0.000 1.144 12 Y CA 1.044 59.162 58.100 0.030 0.000 1.321 12 Y CB -1.645 36.857 38.460 0.069 0.000 0.982 12 Y HN 0.205 nan 8.280 nan 0.000 0.558 13 E N 0.942 120.947 120.200 -0.324 0.000 2.435 13 E HA 0.007 4.371 4.350 0.023 0.000 0.195 13 E C 0.783 177.325 176.600 -0.096 0.000 1.029 13 E CA 0.648 56.947 56.400 -0.169 0.000 0.865 13 E CB 0.036 29.627 29.700 -0.181 0.000 0.833 13 E HN 0.605 nan 8.360 nan 0.000 0.510 14 T N -0.148 114.307 114.554 -0.165 0.000 2.847 14 T HA 0.277 4.640 4.350 0.023 0.000 0.279 14 T C -0.097 174.529 174.700 -0.124 0.000 0.984 14 T CA -0.942 61.069 62.100 -0.148 0.000 0.988 14 T CB 1.559 70.260 68.868 -0.277 0.000 1.040 14 T HN -0.059 nan 8.240 nan 0.000 0.528 15 D N -0.589 119.777 120.400 -0.057 0.000 2.687 15 D HA 0.561 5.215 4.640 0.023 0.000 0.264 15 D C 1.206 177.487 176.300 -0.032 0.000 1.091 15 D CA -0.607 53.377 54.000 -0.026 0.000 1.123 15 D CB 0.575 41.419 40.800 0.073 0.000 1.407 15 D HN 0.601 nan 8.370 nan 0.000 0.591 16 A N -0.928 121.888 122.820 -0.006 0.000 2.125 16 A HA -0.150 4.183 4.320 0.023 0.000 0.219 16 A C 1.857 179.450 177.584 0.016 0.000 1.156 16 A CA 1.509 53.546 52.037 0.001 0.000 0.671 16 A CB -0.831 18.175 19.000 0.010 0.000 0.794 16 A HN 0.448 nan 8.150 nan 0.000 0.459 17 Q N -0.927 118.890 119.800 0.028 0.000 2.472 17 Q HA 0.185 4.539 4.340 0.023 0.000 0.208 17 Q C 1.191 177.231 176.000 0.067 0.000 0.958 17 Q CA 1.056 56.883 55.803 0.041 0.000 0.932 17 Q CB -0.393 28.368 28.738 0.038 0.000 1.007 17 Q HN 0.975 nan 8.270 nan 0.000 0.508 18 G N 0.161 108.994 108.800 0.055 0.000 2.143 18 G HA2 -0.267 3.707 3.960 0.023 0.000 0.249 18 G HA3 -0.267 3.707 3.960 0.023 0.000 0.249 18 G C 0.176 175.202 174.900 0.211 0.000 0.981 18 G CA 0.443 45.601 45.100 0.096 0.000 0.665 18 G HN 0.552 nan 8.290 nan 0.000 0.528 19 I N -2.867 117.782 120.570 0.133 0.000 3.067 19 I HA 0.838 5.022 4.170 0.023 0.000 0.312 19 I C 0.452 176.593 176.117 0.039 0.000 1.073 19 I CA -1.757 59.602 61.300 0.098 0.000 1.016 19 I CB 1.911 39.927 38.000 0.027 0.000 1.227 19 I HN -0.120 nan 8.210 nan 0.000 0.456 20 V N 3.390 123.315 119.914 0.019 0.000 2.529 20 V HA -0.008 4.126 4.120 0.023 0.000 0.292 20 V C 0.717 176.863 176.094 0.087 0.000 1.028 20 V CA 0.098 62.417 62.300 0.031 0.000 1.074 20 V CB -0.357 31.445 31.823 -0.035 0.000 0.958 20 V HN 0.696 nan 8.190 nan 0.000 0.481 21 H N 6.211 125.263 119.070 -0.029 0.000 3.001 21 H HA -0.026 4.540 4.556 0.017 0.000 0.334 21 H C 1.643 176.957 175.328 -0.023 0.000 1.034 21 H CA 0.434 56.452 56.048 -0.050 0.000 1.420 21 H CB 0.657 30.350 29.762 -0.114 0.000 1.405 21 H HN 0.917 nan 8.280 nan 0.000 0.593 22 H N 2.747 121.461 119.070 -0.594 0.000 2.426 22 H HA -0.161 4.406 4.556 0.019 0.000 0.298 22 H C 1.681 177.024 175.328 0.026 0.000 1.107 22 H CA 1.470 57.246 56.048 -0.453 0.000 1.298 22 H CB -0.237 28.965 29.762 -0.934 0.000 1.377 22 H HN 0.503 nan 8.280 nan 0.000 0.519 23 S N 0.806 116.299 115.700 -0.345 0.000 2.423 23 S HA -0.142 4.341 4.470 0.023 0.000 0.231 23 S C 1.650 176.313 174.600 0.105 0.000 1.014 23 S CA 0.979 59.218 58.200 0.066 0.000 0.965 23 S CB -0.560 62.662 63.200 0.036 0.000 0.785 23 S HN 0.591 nan 8.310 nan 0.000 0.495 24 N N 0.033 118.703 118.700 -0.051 0.000 2.459 24 N HA 0.063 4.817 4.740 0.023 0.000 0.181 24 N C 1.124 176.172 175.510 -0.769 0.000 1.046 24 N CA 0.911 53.736 53.050 -0.374 0.000 0.904 24 N CB -0.316 37.881 38.487 -0.482 0.000 0.964 24 N HN 0.467 nan 8.380 nan 0.000 0.444 25 Y N -0.087 119.782 120.300 -0.718 0.000 2.224 25 Y HA -0.194 4.367 4.550 0.018 0.000 0.289 25 Y C 1.458 176.440 175.900 -1.529 0.000 1.146 25 Y CA 0.965 58.426 58.100 -1.066 0.000 1.182 25 Y CB -0.213 37.710 38.460 -0.896 0.000 0.983 25 Y HN 0.060 nan 8.280 nan 0.000 0.524 26 F N -0.337 119.312 119.950 -0.501 0.000 2.234 26 F HA -0.165 4.375 4.527 0.022 0.000 0.299 26 F C 2.198 177.854 175.800 -0.240 0.000 1.087 26 F CA 1.166 58.995 58.000 -0.285 0.000 1.340 26 F CB -0.551 38.429 39.000 -0.033 0.000 1.031 26 F HN -0.099 nan 8.300 nan 0.000 0.500 27 R N -0.939 119.472 120.500 -0.149 0.000 2.075 27 R HA -0.160 4.193 4.340 0.023 0.000 0.232 27 R C 2.044 178.320 176.300 -0.041 0.000 1.126 27 R CA 1.444 57.486 56.100 -0.097 0.000 0.963 27 R CB -0.741 29.483 30.300 -0.127 0.000 0.858 27 R HN 0.230 nan 8.270 nan 0.000 0.435 28 Y N -0.010 120.172 120.300 -0.198 0.000 2.207 28 Y HA -0.176 4.386 4.550 0.019 0.000 0.287 28 Y C 2.082 177.973 175.900 -0.015 0.000 1.156 28 Y CA 0.589 58.644 58.100 -0.075 0.000 1.182 28 Y CB -0.687 37.698 38.460 -0.125 0.000 0.979 28 Y HN -0.055 nan 8.280 nan 0.000 0.521 29 F N 0.114 120.070 119.950 0.010 0.000 2.146 29 F HA -0.125 4.417 4.527 0.025 0.000 0.298 29 F C 2.442 178.182 175.800 -0.100 0.000 1.096 29 F CA 0.999 58.845 58.000 -0.256 0.000 1.275 29 F CB -1.244 37.302 39.000 -0.758 0.000 1.008 29 F HN 0.150 nan 8.300 nan 0.000 0.480 30 E N 0.694 120.976 120.200 0.136 0.000 2.058 30 E HA -0.243 4.121 4.350 0.023 0.000 0.194 30 E C 1.984 178.580 176.600 -0.007 0.000 0.997 30 E CA 1.766 58.213 56.400 0.077 0.000 0.801 30 E CB -0.109 29.638 29.700 0.077 0.000 0.746 30 E HN 0.501 nan 8.360 nan 0.000 0.450 31 E N 0.124 120.306 120.200 -0.030 0.000 2.085 31 E HA -0.223 4.140 4.350 0.023 0.000 0.194 31 E C 2.085 178.363 176.600 -0.536 0.000 0.994 31 E CA 0.930 57.212 56.400 -0.197 0.000 0.801 31 E CB -0.191 29.447 29.700 -0.103 0.000 0.743 31 E HN 0.373 nan 8.360 nan 0.000 0.453 32 A N 1.672 124.190 122.820 -0.504 0.000 1.883 32 A HA -0.220 4.113 4.320 0.023 0.000 0.217 32 A C 2.099 179.609 177.584 -0.123 0.000 1.186 32 A CA 1.431 53.271 52.037 -0.329 0.000 0.624 32 A CB -0.439 18.669 19.000 0.179 0.000 0.822 32 A HN 0.087 nan 8.150 nan 0.000 0.444 33 R N -1.013 119.416 120.500 -0.117 0.000 2.073 33 R HA -0.114 4.240 4.340 0.023 0.000 0.234 33 R C 2.448 178.669 176.300 -0.130 0.000 1.134 33 R CA 1.184 57.150 56.100 -0.222 0.000 0.952 33 R CB -0.758 29.402 30.300 -0.233 0.000 0.850 33 R HN 0.546 nan 8.270 nan 0.000 0.433 34 G N 1.386 110.121 108.800 -0.108 0.000 2.446 34 G HA2 -0.274 3.700 3.960 0.023 0.000 0.217 34 G HA3 -0.274 3.700 3.960 0.023 0.000 0.217 34 G C 1.241 176.100 174.900 -0.067 0.000 1.168 34 G CA 0.609 45.675 45.100 -0.056 0.000 0.771 34 G HN 0.211 nan 8.290 nan 0.000 0.551 35 E N 0.042 120.192 120.200 -0.085 0.000 2.110 35 E HA -0.083 4.280 4.350 0.023 0.000 0.193 35 E C 2.032 178.494 176.600 -0.229 0.000 0.988 35 E CA 0.422 56.825 56.400 0.005 0.000 0.804 35 E CB -0.472 29.377 29.700 0.248 0.000 0.745 35 E HN 0.476 nan 8.360 nan 0.000 0.458 36 F N 1.478 120.995 119.950 -0.722 0.000 2.069 36 F HA -0.182 4.359 4.527 0.023 0.000 0.298 36 F C 2.100 177.591 175.800 -0.515 0.000 1.113 36 F CA 1.339 58.640 58.000 -1.165 0.000 1.214 36 F CB -0.429 38.001 39.000 -0.949 0.000 0.978 36 F HN -0.075 nan 8.300 nan 0.000 0.474 37 L N 0.029 120.989 121.223 -0.437 0.000 2.046 37 L HA -0.204 4.149 4.340 0.023 0.000 0.208 37 L C 2.748 179.475 176.870 -0.238 0.000 1.077 37 L CA 1.721 56.336 54.840 -0.375 0.000 0.747 37 L CB -0.810 41.160 42.059 -0.149 0.000 0.896 37 L HN 0.129 nan 8.230 nan 0.000 0.432 38 R N 0.459 120.876 120.500 -0.139 0.000 2.103 38 R HA -0.210 4.144 4.340 0.023 0.000 0.242 38 R C 2.590 178.843 176.300 -0.078 0.000 1.142 38 R CA 1.922 57.988 56.100 -0.055 0.000 0.960 38 R CB -0.239 30.062 30.300 0.001 0.000 0.858 38 R HN 0.463 nan 8.270 nan 0.000 0.439 39 S N -0.037 115.579 115.700 -0.140 0.000 2.442 39 S HA -0.065 4.419 4.470 0.023 0.000 0.236 39 S C 1.361 175.880 174.600 -0.135 0.000 1.007 39 S CA 0.854 59.005 58.200 -0.082 0.000 0.965 39 S CB 0.039 63.235 63.200 -0.007 0.000 0.773 39 S HN 0.208 nan 8.310 nan 0.000 0.504 40 K N 0.723 120.974 120.400 -0.249 0.000 2.404 40 K HA 0.283 4.616 4.320 0.023 0.000 0.194 40 K C 1.412 177.962 176.600 -0.084 0.000 1.023 40 K CA 0.586 56.751 56.287 -0.204 0.000 1.094 40 K CB -0.410 31.883 32.500 -0.345 0.000 0.841 40 K HN 0.603 nan 8.250 nan 0.000 0.523 41 G N 1.393 110.162 108.800 -0.051 0.000 2.143 41 G HA2 -0.286 3.688 3.960 0.023 0.000 0.249 41 G HA3 -0.286 3.688 3.960 0.023 0.000 0.249 41 G C -0.015 174.912 174.900 0.044 0.000 0.981 41 G CA -0.064 45.027 45.100 -0.016 0.000 0.665 41 G HN 0.440 nan 8.290 nan 0.000 0.528 42 F N 1.914 121.801 119.950 -0.105 0.000 2.622 42 F HA 0.395 4.936 4.527 0.023 0.000 0.338 42 F C -2.145 173.622 175.800 -0.056 0.000 1.334 42 F CA -2.522 55.432 58.000 -0.077 0.000 1.179 42 F CB 1.662 40.612 39.000 -0.084 0.000 1.471 42 F HN -0.050 nan 8.300 nan 0.000 0.576 43 P HA -0.102 nan 4.420 nan 0.000 0.268 43 P C 0.210 177.579 177.300 0.115 0.000 1.208 43 P CA 0.208 63.381 63.100 0.122 0.000 0.777 43 P CB 0.660 32.418 31.700 0.097 0.000 0.875 44 Y N 2.478 122.755 120.300 -0.039 0.000 2.256 44 Y HA -0.263 4.301 4.550 0.023 0.000 0.288 44 Y C 2.355 178.257 175.900 0.004 0.000 1.155 44 Y CA 2.385 60.453 58.100 -0.053 0.000 1.203 44 Y CB -0.901 37.542 38.460 -0.028 0.000 0.980 44 Y HN 0.401 nan 8.280 nan 0.000 0.530 45 S N -0.502 115.168 115.700 -0.049 0.000 2.399 45 S HA -0.188 4.296 4.470 0.023 0.000 0.231 45 S C 1.932 176.481 174.600 -0.085 0.000 1.022 45 S CA 1.155 59.293 58.200 -0.102 0.000 0.983 45 S CB -0.311 62.887 63.200 -0.002 0.000 0.803 45 S HN 0.321 nan 8.310 nan 0.000 0.480 46 K N 1.438 121.848 120.400 0.017 0.000 2.057 46 K HA 0.155 4.488 4.320 0.023 0.000 0.206 46 K C 2.225 178.894 176.600 0.115 0.000 1.050 46 K CA 1.248 57.597 56.287 0.104 0.000 0.935 46 K CB -0.720 31.918 32.500 0.229 0.000 0.715 46 K HN 0.491 nan 8.250 nan 0.000 0.439 47 M N 0.425 120.049 119.600 0.040 0.000 2.082 47 M HA -0.193 4.301 4.480 0.023 0.000 0.258 47 M C 2.307 178.512 176.300 -0.158 0.000 1.069 47 M CA 1.711 56.962 55.300 -0.082 0.000 1.102 47 M CB -0.385 32.064 32.600 -0.252 0.000 1.336 47 M HN 0.089 nan 8.290 nan 0.000 0.404 48 R N 0.313 120.603 120.500 -0.350 0.000 2.091 48 R HA -0.149 4.205 4.340 0.023 0.000 0.238 48 R C 1.713 177.945 176.300 -0.114 0.000 1.136 48 R CA 1.530 57.460 56.100 -0.284 0.000 0.959 48 R CB -0.538 29.541 30.300 -0.368 0.000 0.856 48 R HN 0.396 nan 8.270 nan 0.000 0.437 49 D N 0.426 120.779 120.400 -0.078 0.000 2.218 49 D HA -0.149 4.505 4.640 0.023 0.000 0.204 49 D C 1.565 177.862 176.300 -0.005 0.000 0.976 49 D CA 1.297 55.280 54.000 -0.028 0.000 0.853 49 D CB -0.043 40.749 40.800 -0.013 0.000 0.939 49 D HN 0.272 nan 8.370 nan 0.000 0.481 50 M N -0.919 118.687 119.600 0.010 0.000 2.618 50 M HA 0.159 4.652 4.480 0.023 0.000 0.240 50 M C 1.157 177.471 176.300 0.023 0.000 1.123 50 M CA 0.501 55.820 55.300 0.031 0.000 1.060 50 M CB 0.560 33.206 32.600 0.077 0.000 1.535 50 M HN 0.076 nan 8.290 nan 0.000 0.507 51 G N 1.265 110.067 108.800 0.003 0.000 2.143 51 G HA2 -0.228 3.745 3.960 0.023 0.000 0.249 51 G HA3 -0.228 3.745 3.960 0.023 0.000 0.249 51 G C -0.013 174.900 174.900 0.022 0.000 0.981 51 G CA -0.295 44.811 45.100 0.010 0.000 0.665 51 G HN 0.398 nan 8.290 nan 0.000 0.528 52 L N 0.141 121.374 121.223 0.016 0.000 2.399 52 L HA 0.723 5.077 4.340 0.023 0.000 0.266 52 L C 0.486 177.388 176.870 0.054 0.000 1.114 52 L CA -0.510 54.356 54.840 0.045 0.000 0.804 52 L CB 1.555 43.642 42.059 0.047 0.000 1.146 52 L HN 0.346 nan 8.230 nan 0.000 0.451 53 E N 1.434 121.715 120.200 0.135 0.000 2.290 53 E HA 0.433 4.797 4.350 0.023 0.000 0.274 53 E C -1.794 174.972 176.600 0.277 0.000 0.889 53 E CA -0.666 55.867 56.400 0.221 0.000 0.760 53 E CB 2.377 32.168 29.700 0.152 0.000 1.206 53 E HN 0.272 nan 8.360 nan 0.000 0.419 54 V N 3.889 124.034 119.914 0.385 0.000 2.481 54 V HA 0.354 4.488 4.120 0.023 0.000 0.286 54 V C -0.235 175.966 176.094 0.179 0.000 1.042 54 V CA -0.615 61.838 62.300 0.255 0.000 0.928 54 V CB 1.517 33.450 31.823 0.183 0.000 0.986 54 V HN 0.520 nan 8.190 nan 0.000 0.462 55 V N 5.722 125.718 119.914 0.137 0.000 2.448 55 V HA 0.393 4.526 4.120 0.023 0.000 0.295 55 V C -0.278 175.843 176.094 0.044 0.000 1.025 55 V CA -0.657 61.695 62.300 0.086 0.000 0.859 55 V CB 1.742 33.599 31.823 0.056 0.000 0.988 55 V HN 0.707 nan 8.190 nan 0.000 0.431 56 L N 5.351 126.584 121.223 0.017 0.000 2.319 56 L HA 0.370 4.724 4.340 0.023 0.000 0.280 56 L C 0.599 177.386 176.870 -0.139 0.000 1.099 56 L CA 0.683 55.447 54.840 -0.127 0.000 0.828 56 L CB 0.702 42.712 42.059 -0.082 0.000 1.150 56 L HN 0.623 nan 8.230 nan 0.000 0.442 57 L N 3.550 124.650 121.223 -0.204 0.000 2.286 57 L HA 0.275 4.629 4.340 0.023 0.000 0.203 57 L C 0.016 176.818 176.870 -0.114 0.000 1.068 57 L CA 0.229 54.990 54.840 -0.133 0.000 0.811 57 L CB -0.174 41.808 42.059 -0.128 0.000 0.989 57 L HN 0.890 nan 8.230 nan 0.000 0.467 58 N N -0.939 117.680 118.700 -0.135 0.000 2.823 58 N HA 0.641 5.395 4.740 0.023 0.000 0.251 58 N C -1.224 174.262 175.510 -0.039 0.000 1.392 58 N CA -0.435 52.571 53.050 -0.073 0.000 0.864 58 N CB 1.763 40.226 38.487 -0.039 0.000 1.481 58 N HN -0.040 nan 8.380 nan 0.000 0.508 59 A N -0.187 122.651 122.820 0.030 0.000 2.520 59 A HA 0.708 5.042 4.320 0.023 0.000 0.298 59 A C -2.207 175.558 177.584 0.302 0.000 1.051 59 A CA -0.638 51.496 52.037 0.162 0.000 0.690 59 A CB 1.145 20.177 19.000 0.052 0.000 1.281 59 A HN 0.839 nan 8.150 nan 0.000 0.402 60 Y N 0.514 120.984 120.300 0.283 0.000 2.470 60 Y HA 0.613 5.178 4.550 0.025 0.000 0.341 60 Y C -1.031 175.011 175.900 0.238 0.000 1.021 60 Y CA -1.042 57.196 58.100 0.231 0.000 1.025 60 Y CB 1.845 40.365 38.460 0.101 0.000 1.266 60 Y HN 1.157 nan 8.280 nan 0.000 0.448 61 C N 6.213 125.136 119.300 -0.629 0.000 2.686 61 C HA 0.557 5.030 4.460 0.023 0.000 0.318 61 C C -1.236 173.082 174.990 -1.122 0.000 1.160 61 C CA -0.377 58.164 59.018 -0.795 0.000 1.396 61 C CB 1.017 28.300 27.740 -0.761 0.000 1.924 61 C HN 0.982 nan 8.230 nan 0.000 0.471 62 E N 3.853 123.488 120.200 -0.941 0.000 2.151 62 E HA 0.487 4.851 4.350 0.023 0.000 0.275 62 E C -1.760 174.449 176.600 -0.651 0.000 0.936 62 E CA -0.345 55.700 56.400 -0.592 0.000 0.777 62 E CB 0.917 30.464 29.700 -0.254 0.000 1.108 62 E HN 0.714 nan 8.360 nan 0.000 0.401 63 Y N 3.576 123.699 120.300 -0.294 0.000 2.331 63 Y HA 0.280 4.845 4.550 0.026 0.000 0.338 63 Y C 0.874 176.649 175.900 -0.210 0.000 0.976 63 Y CA -0.504 57.403 58.100 -0.322 0.000 1.137 63 Y CB 1.733 39.953 38.460 -0.400 0.000 1.172 63 Y HN 0.510 nan 8.280 nan 0.000 0.478 64 K N 1.527 121.882 120.400 -0.074 0.000 2.286 64 K HA 0.250 4.583 4.320 0.023 0.000 0.203 64 K C -0.121 176.455 176.600 -0.041 0.000 1.078 64 K CA 0.368 56.620 56.287 -0.058 0.000 0.957 64 K CB 0.573 33.025 32.500 -0.080 0.000 1.018 64 K HN 0.304 nan 8.250 nan 0.000 0.484 65 K N 1.137 121.505 120.400 -0.052 0.000 2.502 65 K HA 0.363 4.697 4.320 0.023 0.000 0.257 65 K C -2.856 173.681 176.600 -0.106 0.000 0.938 65 K CA -2.070 54.182 56.287 -0.058 0.000 0.819 65 K CB 2.069 34.544 32.500 -0.041 0.000 1.333 65 K HN -0.083 nan 8.250 nan 0.000 0.434 66 P HA 0.307 nan 4.420 nan 0.000 0.274 66 P C -0.478 176.502 177.300 -0.533 0.000 1.237 66 P CA -0.487 62.423 63.100 -0.317 0.000 0.793 66 P CB 0.836 32.297 31.700 -0.398 0.000 0.977 67 L N 1.447 122.427 121.223 -0.406 0.000 2.309 67 L HA 0.437 4.791 4.340 0.023 0.000 0.282 67 L C 0.113 176.702 176.870 -0.467 0.000 1.036 67 L CA -0.678 53.900 54.840 -0.436 0.000 0.806 67 L CB 0.434 42.303 42.059 -0.317 0.000 1.220 67 L HN 0.247 nan 8.230 nan 0.000 0.429 68 F N 0.646 120.618 119.950 0.037 0.000 2.541 68 F HA 0.316 4.859 4.527 0.028 0.000 0.331 68 F C 0.076 175.935 175.800 0.098 0.000 1.057 68 F CA -0.964 57.075 58.000 0.064 0.000 0.975 68 F CB 0.502 39.541 39.000 0.065 0.000 1.246 68 F HN 0.227 nan 8.300 nan 0.000 0.484 69 Y N 2.016 122.449 120.300 0.223 0.000 2.810 69 Y HA 0.048 4.610 4.550 0.020 0.000 0.332 69 Y C 0.963 176.966 175.900 0.171 0.000 1.243 69 Y CA 0.683 58.877 58.100 0.157 0.000 1.537 69 Y CB -0.141 38.436 38.460 0.195 0.000 1.265 69 Y HN 0.742 nan 8.280 nan 0.000 0.572 70 D N 1.503 121.629 120.400 -0.457 0.000 2.911 70 D HA -0.239 4.415 4.640 0.023 0.000 0.199 70 D C -0.924 175.288 176.300 -0.146 0.000 1.041 70 D CA 1.515 55.229 54.000 -0.477 0.000 1.013 70 D CB -1.139 39.246 40.800 -0.692 0.000 1.093 70 D HN 0.685 nan 8.370 nan 0.000 0.431 71 D N -0.009 120.389 120.400 -0.003 0.000 2.458 71 D HA 0.184 4.838 4.640 0.023 0.000 0.243 71 D C 0.241 176.582 176.300 0.068 0.000 1.146 71 D CA 0.122 54.164 54.000 0.069 0.000 0.877 71 D CB 0.997 41.868 40.800 0.117 0.000 1.176 71 D HN -0.054 nan 8.370 nan 0.000 0.461 72 V N 4.197 124.124 119.914 0.022 0.000 2.465 72 V HA 0.458 4.591 4.120 0.023 0.000 0.279 72 V C 0.060 176.178 176.094 0.040 0.000 1.045 72 V CA -0.399 61.863 62.300 -0.063 0.000 0.938 72 V CB 0.198 31.959 31.823 -0.105 0.000 0.986 72 V HN 0.397 nan 8.190 nan 0.000 0.467 73 F N 1.798 121.665 119.950 -0.138 0.000 2.650 73 F HA 0.858 5.399 4.527 0.023 0.000 0.320 73 F C -0.488 175.267 175.800 -0.076 0.000 1.091 73 F CA -1.229 56.719 58.000 -0.086 0.000 0.962 73 F CB 1.727 40.658 39.000 -0.116 0.000 1.363 73 F HN 0.354 nan 8.300 nan 0.000 0.482 74 E N 1.028 121.372 120.200 0.240 0.000 2.234 74 E HA 0.548 4.912 4.350 0.023 0.000 0.266 74 E C -1.617 175.269 176.600 0.477 0.000 0.877 74 E CA -1.158 55.370 56.400 0.214 0.000 0.758 74 E CB 2.977 32.839 29.700 0.270 0.000 1.170 74 E HN 0.508 nan 8.360 nan 0.000 0.415 75 V N 3.371 123.555 119.914 0.451 0.000 2.370 75 V HA 0.165 4.299 4.120 0.023 0.000 0.279 75 V C -0.698 175.711 176.094 0.526 0.000 1.029 75 V CA -0.714 61.918 62.300 0.555 0.000 0.870 75 V CB 0.562 32.772 31.823 0.645 0.000 0.984 75 V HN 0.619 nan 8.190 nan 0.000 0.451 76 H N 4.642 123.884 119.070 0.286 0.000 2.761 76 H HA 0.474 5.044 4.556 0.023 0.000 0.284 76 H C -0.213 175.213 175.328 0.162 0.000 1.105 76 H CA -0.276 55.901 56.048 0.216 0.000 1.352 76 H CB 0.954 30.868 29.762 0.253 0.000 1.423 76 H HN 0.594 nan 8.280 nan 0.000 0.464 77 L N 3.503 124.857 121.223 0.218 0.000 2.289 77 L HA 0.424 4.777 4.340 0.023 0.000 0.285 77 L C -0.545 176.297 176.870 -0.047 0.000 1.049 77 L CA -0.562 54.289 54.840 0.019 0.000 0.804 77 L CB 0.644 42.712 42.059 0.015 0.000 1.195 77 L HN 0.533 nan 8.230 nan 0.000 0.428 78 N N 3.423 122.058 118.700 -0.108 0.000 2.260 78 N HA 0.339 5.093 4.740 0.023 0.000 0.293 78 N C -1.424 174.071 175.510 -0.024 0.000 1.058 78 N CA -0.553 52.466 53.050 -0.052 0.000 0.824 78 N CB 1.904 40.382 38.487 -0.014 0.000 1.551 78 N HN 0.562 nan 8.380 nan 0.000 0.475 79 L N 2.820 124.006 121.223 -0.062 0.000 2.418 79 L HA 0.280 4.633 4.340 0.023 0.000 0.274 79 L C 0.946 177.736 176.870 -0.132 0.000 1.135 79 L CA 0.770 55.496 54.840 -0.190 0.000 0.870 79 L CB 0.470 42.414 42.059 -0.193 0.000 1.154 79 L HN 0.635 nan 8.230 nan 0.000 0.462 80 E N 3.109 123.217 120.200 -0.152 0.000 2.244 80 E HA 0.180 4.543 4.350 0.023 0.000 0.196 80 E C -0.210 176.350 176.600 -0.068 0.000 0.939 80 E CA 0.520 56.869 56.400 -0.084 0.000 0.884 80 E CB 0.500 30.161 29.700 -0.066 0.000 0.850 80 E HN 0.620 nan 8.360 nan 0.000 0.481 81 E N 0.323 120.474 120.200 -0.080 0.000 2.356 81 E HA 0.450 4.813 4.350 0.023 0.000 0.275 81 E C -1.147 175.436 176.600 -0.027 0.000 0.904 81 E CA -0.853 55.522 56.400 -0.041 0.000 0.757 81 E CB 2.538 32.224 29.700 -0.023 0.000 1.232 81 E HN -0.110 nan 8.360 nan 0.000 0.442 82 L N 1.683 122.904 121.223 -0.004 0.000 2.541 82 L HA 0.374 4.727 4.340 0.023 0.000 0.266 82 L C -0.763 176.122 176.870 0.026 0.000 0.966 82 L CA -0.156 54.697 54.840 0.022 0.000 0.871 82 L CB 1.396 43.443 42.059 -0.020 0.000 1.232 82 L HN 0.656 nan 8.230 nan 0.000 0.408 83 S N 3.750 119.482 115.700 0.054 0.000 2.823 83 S HA 0.575 5.059 4.470 0.023 0.000 0.316 83 S C 1.023 175.630 174.600 0.012 0.000 1.116 83 S CA -0.288 57.937 58.200 0.041 0.000 0.911 83 S CB 1.379 64.622 63.200 0.070 0.000 1.276 83 S HN 0.717 nan 8.310 nan 0.000 0.565 84 R N -0.708 119.772 120.500 -0.034 0.000 2.096 84 R HA 0.010 4.364 4.340 0.023 0.000 0.235 84 R C 0.804 176.861 176.300 -0.405 0.000 1.127 84 R CA 1.806 57.757 56.100 -0.249 0.000 0.968 84 R CB -0.343 29.744 30.300 -0.354 0.000 0.861 84 R HN 0.711 nan 8.270 nan 0.000 0.440 85 F N -1.017 118.964 119.950 0.052 0.000 2.752 85 F HA 0.207 4.747 4.527 0.023 0.000 0.310 85 F C 0.498 176.334 175.800 0.061 0.000 1.097 85 F CA 0.088 58.121 58.000 0.055 0.000 1.238 85 F CB 0.980 39.996 39.000 0.028 0.000 1.061 85 F HN -0.029 nan 8.300 nan 0.000 0.591 86 T N -1.281 113.398 114.554 0.208 0.000 2.901 86 T HA 0.706 5.070 4.350 0.023 0.000 0.293 86 T C -0.905 173.887 174.700 0.153 0.000 1.084 86 T CA -0.714 61.442 62.100 0.094 0.000 1.008 86 T CB 2.313 71.192 68.868 0.018 0.000 1.170 86 T HN 0.033 nan 8.240 nan 0.000 0.509 87 F N -1.620 118.339 119.950 0.015 0.000 2.631 87 F HA 0.811 5.352 4.527 0.022 0.000 0.308 87 F C -0.948 174.807 175.800 -0.075 0.000 1.097 87 F CA -1.032 56.912 58.000 -0.094 0.000 0.952 87 F CB 1.619 40.498 39.000 -0.201 0.000 1.307 87 F HN 0.634 nan 8.300 nan 0.000 0.450 88 T N 2.445 116.983 114.554 -0.027 0.000 2.848 88 T HA 0.600 4.963 4.350 0.023 0.000 0.285 88 T C -1.332 173.247 174.700 -0.202 0.000 0.995 88 T CA -0.382 61.690 62.100 -0.048 0.000 0.970 88 T CB 1.011 69.859 68.868 -0.033 0.000 0.976 88 T HN 0.431 nan 8.240 nan 0.000 0.441 89 F N 2.098 122.087 119.950 0.064 0.000 2.458 89 F HA 0.623 5.164 4.527 0.023 0.000 0.330 89 F C 1.047 176.609 175.800 -0.397 0.000 1.082 89 F CA -0.721 57.141 58.000 -0.230 0.000 0.995 89 F CB 1.654 40.417 39.000 -0.394 0.000 1.170 89 F HN 0.550 nan 8.300 nan 0.000 0.478 90 S N 1.378 116.909 115.700 -0.282 0.000 2.621 90 S HA 0.791 5.275 4.470 0.023 0.000 0.302 90 S C -1.560 172.679 174.600 -0.601 0.000 1.093 90 S CA -0.614 57.396 58.200 -0.316 0.000 1.017 90 S CB 1.317 64.452 63.200 -0.108 0.000 1.077 90 S HN 0.471 nan 8.310 nan 0.000 0.517 91 Y N -0.070 120.145 120.300 -0.142 0.000 2.433 91 Y HA 0.603 5.168 4.550 0.024 0.000 0.337 91 Y C -0.510 175.294 175.900 -0.160 0.000 1.026 91 Y CA -1.027 56.960 58.100 -0.188 0.000 1.037 91 Y CB 1.563 39.677 38.460 -0.577 0.000 1.245 91 Y HN 0.601 nan 8.280 nan 0.000 0.443 92 I N 3.772 124.389 120.570 0.078 0.000 2.436 92 I HA 0.500 4.683 4.170 0.023 0.000 0.289 92 I C -0.969 175.064 176.117 -0.139 0.000 1.010 92 I CA -1.163 60.062 61.300 -0.124 0.000 1.098 92 I CB 1.778 39.651 38.000 -0.212 0.000 1.266 92 I HN 0.269 nan 8.210 nan 0.000 0.434 93 V N 6.451 126.229 119.914 -0.226 0.000 2.394 93 V HA 0.430 4.564 4.120 0.023 0.000 0.282 93 V C -0.525 175.354 176.094 -0.358 0.000 1.031 93 V CA -0.384 61.877 62.300 -0.065 0.000 0.881 93 V CB 1.062 32.933 31.823 0.079 0.000 0.982 93 V HN 0.379 nan 8.190 nan 0.000 0.451 94 F N 3.596 123.589 119.950 0.071 0.000 2.508 94 F HA 0.601 5.141 4.527 0.023 0.000 0.325 94 F C 0.283 176.140 175.800 0.095 0.000 1.090 94 F CA -0.905 57.111 58.000 0.026 0.000 0.945 94 F CB 2.053 41.024 39.000 -0.049 0.000 1.156 94 F HN 0.429 nan 8.300 nan 0.000 0.463 95 K N 2.322 122.876 120.400 0.256 0.000 2.394 95 K HA 0.558 4.892 4.320 0.023 0.000 0.260 95 K C -0.242 176.452 176.600 0.156 0.000 0.967 95 K CA -0.511 55.891 56.287 0.191 0.000 0.855 95 K CB 1.967 34.541 32.500 0.124 0.000 1.101 95 K HN 0.859 nan 8.250 nan 0.000 0.433 96 E N 1.572 121.844 120.200 0.120 0.000 3.360 96 E HA -0.308 4.056 4.350 0.023 0.000 0.397 96 E C -0.018 176.622 176.600 0.066 0.000 1.549 96 E CA 1.974 58.416 56.400 0.070 0.000 1.539 96 E CB -0.762 28.971 29.700 0.055 0.000 1.621 96 E HN 0.856 nan 8.360 nan 0.000 0.465 97 D N 0.374 120.806 120.400 0.054 0.000 2.340 97 D HA 0.095 4.749 4.640 0.023 0.000 0.220 97 D C 0.155 176.542 176.300 0.146 0.000 1.039 97 D CA 0.402 54.424 54.000 0.035 0.000 0.866 97 D CB 0.135 40.941 40.800 0.011 0.000 0.913 97 D HN 0.086 nan 8.370 nan 0.000 0.523 98 I N 1.657 122.344 120.570 0.195 0.000 2.315 98 I HA 0.226 4.410 4.170 0.023 0.000 0.291 98 I C 0.653 176.906 176.117 0.227 0.000 1.006 98 I CA -1.394 60.013 61.300 0.178 0.000 1.265 98 I CB 0.646 38.707 38.000 0.102 0.000 1.387 98 I HN -0.218 nan 8.210 nan 0.000 0.475 99 A N 6.148 129.059 122.820 0.151 0.000 2.491 99 A HA 0.327 4.660 4.320 0.023 0.000 0.261 99 A C 1.017 178.517 177.584 -0.140 0.000 1.101 99 A CA -0.089 51.856 52.037 -0.154 0.000 0.772 99 A CB 0.449 19.356 19.000 -0.154 0.000 1.043 99 A HN 0.630 nan 8.150 nan 0.000 0.501 100 V N 1.997 121.792 119.914 -0.198 0.000 2.795 100 V HA 0.428 4.561 4.120 0.023 0.000 0.243 100 V C 1.107 177.122 176.094 -0.131 0.000 1.069 100 V CA 1.842 64.076 62.300 -0.111 0.000 1.089 100 V CB -0.140 31.642 31.823 -0.069 0.000 0.756 100 V HN 1.238 nan 8.190 nan 0.000 0.471 101 A N -0.298 122.407 122.820 -0.193 0.000 2.597 101 A HA 0.720 5.054 4.320 0.023 0.000 0.292 101 A C -1.374 176.067 177.584 -0.239 0.000 1.057 101 A CA -0.704 51.183 52.037 -0.250 0.000 0.674 101 A CB 1.408 20.268 19.000 -0.232 0.000 1.278 101 A HN 0.141 nan 8.150 nan 0.000 0.416 102 K N 0.077 120.319 120.400 -0.264 0.000 2.468 102 K HA 0.792 5.126 4.320 0.023 0.000 0.252 102 K C -0.669 175.813 176.600 -0.197 0.000 0.932 102 K CA -0.385 55.792 56.287 -0.182 0.000 0.794 102 K CB 2.605 35.032 32.500 -0.120 0.000 1.241 102 K HN 1.330 nan 8.250 nan 0.000 0.428 103 A N 2.031 124.771 122.820 -0.133 0.000 2.593 103 A HA 0.743 5.077 4.320 0.023 0.000 0.290 103 A C -1.716 175.942 177.584 0.123 0.000 1.126 103 A CA -0.875 51.091 52.037 -0.118 0.000 0.695 103 A CB 1.499 20.180 19.000 -0.532 0.000 1.290 103 A HN 0.916 nan 8.150 nan 0.000 0.414 104 N N -1.203 117.641 118.700 0.240 0.000 2.591 104 N HA 0.720 5.474 4.740 0.023 0.000 0.263 104 N C -1.039 174.689 175.510 0.363 0.000 1.308 104 N CA 0.041 53.268 53.050 0.296 0.000 0.837 104 N CB 1.948 40.535 38.487 0.167 0.000 1.548 104 N HN 0.887 nan 8.380 nan 0.000 0.493 105 T N -2.680 112.111 114.554 0.394 0.000 2.916 105 T HA 0.574 4.938 4.350 0.023 0.000 0.305 105 T C -1.155 173.581 174.700 0.060 0.000 1.119 105 T CA -0.892 61.355 62.100 0.246 0.000 1.008 105 T CB 1.919 71.023 68.868 0.392 0.000 1.129 105 T HN 0.753 nan 8.240 nan 0.000 0.480 106 K N 1.264 121.527 120.400 -0.227 0.000 2.316 106 K HA 0.625 4.959 4.320 0.023 0.000 0.251 106 K C -1.485 174.759 176.600 -0.594 0.000 0.934 106 K CA -0.706 55.423 56.287 -0.264 0.000 0.802 106 K CB 1.171 33.583 32.500 -0.146 0.000 1.171 106 K HN 0.888 nan 8.250 nan 0.000 0.426 107 H N 0.051 118.859 119.070 -0.437 0.000 2.928 107 H HA 0.474 5.043 4.556 0.022 0.000 0.371 107 H C -0.572 174.412 175.328 -0.574 0.000 1.186 107 H CA -0.628 55.081 56.048 -0.565 0.000 1.134 107 H CB 1.468 30.637 29.762 -0.988 0.000 1.824 107 H HN 0.877 nan 8.280 nan 0.000 0.554 108 C N 0.514 119.715 119.300 -0.165 0.000 3.256 108 C HA 0.862 5.336 4.460 0.023 0.000 0.361 108 C C -0.844 174.204 174.990 0.097 0.000 1.665 108 C CA -0.938 58.066 59.018 -0.024 0.000 1.445 108 C CB 0.994 28.753 27.740 0.032 0.000 2.144 108 C HN 0.722 nan 8.230 nan 0.000 0.448 109 M N 2.044 121.743 119.600 0.166 0.000 2.457 109 M HA 0.653 5.147 4.480 0.023 0.000 0.300 109 M C -0.819 175.572 176.300 0.152 0.000 1.141 109 M CA -0.480 54.932 55.300 0.186 0.000 0.901 109 M CB 2.157 34.890 32.600 0.221 0.000 1.687 109 M HN 0.884 nan 8.290 nan 0.000 0.449 110 V N 0.074 120.068 119.914 0.133 0.000 2.823 110 V HA 0.818 4.952 4.120 0.023 0.000 0.312 110 V C -1.176 174.975 176.094 0.095 0.000 1.072 110 V CA -0.648 61.715 62.300 0.105 0.000 0.937 110 V CB 2.199 34.073 31.823 0.084 0.000 1.013 110 V HN 0.966 nan 8.190 nan 0.000 0.430 111 K N 2.679 123.128 120.400 0.080 0.000 2.501 111 K HA 0.481 4.815 4.320 0.023 0.000 0.252 111 K C -0.046 176.587 176.600 0.055 0.000 0.934 111 K CA -0.375 55.952 56.287 0.066 0.000 0.797 111 K CB 1.541 34.081 32.500 0.067 0.000 1.270 111 K HN 0.996 nan 8.250 nan 0.000 0.431 112 N N 2.319 121.045 118.700 0.045 0.000 2.721 112 N HA -0.257 4.497 4.740 0.023 0.000 0.249 112 N C 0.397 175.928 175.510 0.035 0.000 1.072 112 N CA 0.823 53.894 53.050 0.036 0.000 0.710 112 N CB -0.871 37.636 38.487 0.034 0.000 0.993 112 N HN 1.037 nan 8.380 nan 0.000 0.547 113 G N -1.144 107.679 108.800 0.038 0.000 2.162 113 G HA2 -0.372 3.601 3.960 0.023 0.000 0.260 113 G HA3 -0.372 3.601 3.960 0.023 0.000 0.260 113 G C -0.107 174.813 174.900 0.034 0.000 0.976 113 G CA 0.987 46.107 45.100 0.034 0.000 0.655 113 G HN 0.512 nan 8.290 nan 0.000 0.533 114 K N -0.467 119.959 120.400 0.042 0.000 2.318 114 K HA 0.659 4.992 4.320 0.023 0.000 0.249 114 K C 0.256 176.894 176.600 0.063 0.000 0.942 114 K CA -1.188 55.125 56.287 0.043 0.000 0.808 114 K CB 2.129 34.655 32.500 0.043 0.000 1.189 114 K HN 0.125 nan 8.250 nan 0.000 0.428 115 I N 2.812 123.416 120.570 0.057 0.000 2.683 115 I HA -0.053 4.130 4.170 0.023 0.000 0.286 115 I C 0.172 176.388 176.117 0.165 0.000 1.175 115 I CA 0.017 61.373 61.300 0.094 0.000 1.429 115 I CB 0.366 38.385 38.000 0.033 0.000 1.371 115 I HN 0.310 nan 8.210 nan 0.000 0.569 116 V N 2.906 122.951 119.914 0.218 0.000 2.864 116 V HA 0.625 4.759 4.120 0.023 0.000 0.314 116 V C 0.152 176.406 176.094 0.267 0.000 1.073 116 V CA -0.852 61.586 62.300 0.229 0.000 0.956 116 V CB 1.631 33.533 31.823 0.133 0.000 1.023 116 V HN 0.785 nan 8.190 nan 0.000 0.435 117 S N 3.208 118.962 115.700 0.089 0.000 2.568 117 S HA 0.434 4.918 4.470 0.023 0.000 0.282 117 S C 0.118 174.668 174.600 -0.083 0.000 1.338 117 S CA -0.497 57.526 58.200 -0.295 0.000 1.045 117 S CB -0.094 62.819 63.200 -0.479 0.000 0.873 117 S HN 0.749 nan 8.310 nan 0.000 0.516 118 I N 3.376 123.898 120.570 -0.079 0.000 2.662 118 I HA 0.127 4.310 4.170 0.023 0.000 0.285 118 I C -1.976 174.133 176.117 -0.013 0.000 1.161 118 I CA -1.590 59.721 61.300 0.018 0.000 1.415 118 I CB -0.282 37.751 38.000 0.055 0.000 1.385 118 I HN 0.445 nan 8.210 nan 0.000 0.552 119 P HA 0.007 nan 4.420 nan 0.000 0.267 119 P C 0.129 177.439 177.300 0.016 0.000 1.200 119 P CA -0.144 62.969 63.100 0.023 0.000 0.772 119 P CB 0.609 32.344 31.700 0.057 0.000 0.855 120 K N 1.861 122.270 120.400 0.014 0.000 2.152 120 K HA -0.199 4.134 4.320 0.023 0.000 0.206 120 K C 1.775 178.400 176.600 0.042 0.000 1.048 120 K CA 1.669 57.963 56.287 0.012 0.000 0.933 120 K CB -0.455 32.048 32.500 0.005 0.000 0.721 120 K HN 0.634 nan 8.250 nan 0.000 0.447 121 E N 0.299 120.550 120.200 0.085 0.000 2.153 121 E HA -0.149 4.214 4.350 0.023 0.000 0.194 121 E C 1.612 178.364 176.600 0.253 0.000 0.988 121 E CA 1.369 57.874 56.400 0.175 0.000 0.811 121 E CB -0.232 29.607 29.700 0.232 0.000 0.746 121 E HN 0.055 nan 8.360 nan 0.000 0.466 122 V N 1.692 121.671 119.914 0.109 0.000 2.379 122 V HA -0.161 3.973 4.120 0.023 0.000 0.243 122 V C 2.527 178.578 176.094 -0.072 0.000 1.035 122 V CA 1.025 63.297 62.300 -0.047 0.000 1.035 122 V CB -0.481 31.265 31.823 -0.127 0.000 0.673 122 V HN 0.223 nan 8.190 nan 0.000 0.457 123 L N 0.047 121.240 121.223 -0.050 0.000 2.051 123 L HA -0.300 4.054 4.340 0.023 0.000 0.214 123 L C 2.560 179.411 176.870 -0.030 0.000 1.076 123 L CA 2.036 56.843 54.840 -0.056 0.000 0.758 123 L CB -0.708 41.330 42.059 -0.035 0.000 0.890 123 L HN 0.406 nan 8.230 nan 0.000 0.433 124 E N -0.509 119.693 120.200 0.003 0.000 2.153 124 E HA -0.189 4.174 4.350 0.023 0.000 0.194 124 E C 2.112 178.718 176.600 0.010 0.000 0.988 124 E CA 1.586 57.994 56.400 0.012 0.000 0.811 124 E CB -0.009 29.705 29.700 0.024 0.000 0.746 124 E HN 0.568 nan 8.360 nan 0.000 0.466 125 V N -1.732 118.189 119.914 0.012 0.000 2.725 125 V HA -0.031 4.102 4.120 0.023 0.000 0.247 125 V C 2.017 178.076 176.094 -0.058 0.000 1.058 125 V CA 0.682 62.960 62.300 -0.037 0.000 1.080 125 V CB -0.472 31.345 31.823 -0.010 0.000 0.713 125 V HN 0.143 nan 8.190 nan 0.000 0.465 126 L N 0.946 122.147 121.223 -0.036 0.000 2.083 126 L HA -0.050 4.304 4.340 0.023 0.000 0.209 126 L C 1.798 178.753 176.870 0.141 0.000 1.083 126 L CA 1.660 56.532 54.840 0.053 0.000 0.752 126 L CB -0.525 41.406 42.059 -0.213 0.000 0.899 126 L HN 0.539 nan 8.230 nan 0.000 0.433 127 K N 0.000 120.433 120.400 0.055 0.000 2.780 127 K HA 0.000 4.334 4.320 0.023 0.000 0.191 127 K CA 0.000 56.324 56.287 0.061 0.000 0.838 127 K CB 0.000 32.511 32.500 0.017 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543