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 1y53_1_X DATA FIRST_RESID 3 DATA SEQUENCE KcSLTGKWTN NLGSIMTIRA VNSRGEFTGT YLTAVADNPG NITLSPLLGI DATA SEQUENCE QHKRASQPTF GFTVHWNFSE STTVFTGQcF IDRNGKEVLK TMWLLRSSVN DATA SEQUENCE DISYDWKATR VGYNNFTRLS 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.628 176.600 0.047 0.000 0.988 3 K CA 0.000 56.312 56.287 0.042 0.000 0.838 3 K CB 0.000 32.521 32.500 0.034 0.000 1.064 4 c N 2.312 120.944 118.600 0.053 0.000 2.246 4 c HA 0.652 5.223 4.570 0.000 0.000 0.329 4 c C -0.081 174.030 174.090 0.035 0.000 1.221 4 c CA -0.237 56.130 56.329 0.063 0.000 1.697 4 c CB 0.025 42.571 42.510 0.061 0.000 2.312 4 c HN 0.546 nan 8.230 nan 0.000 0.509 5 S N 2.979 118.698 115.700 0.032 0.000 2.454 5 S HA 0.493 4.963 4.470 0.000 0.000 0.306 5 S C 0.615 175.205 174.600 -0.016 0.000 1.100 5 S CA -0.639 57.553 58.200 -0.014 0.000 1.087 5 S CB 0.689 63.882 63.200 -0.013 0.000 1.019 5 S HN 0.581 nan 8.310 nan 0.000 0.480 6 L N 3.944 125.048 121.223 -0.198 0.000 2.465 6 L HA 0.135 4.476 4.340 0.000 0.000 0.224 6 L C 1.389 178.210 176.870 -0.083 0.000 1.145 6 L CA 0.976 55.631 54.840 -0.308 0.000 0.834 6 L CB -1.001 40.473 42.059 -0.976 0.000 0.944 6 L HN 0.661 nan 8.230 nan 0.000 0.451 7 T N 0.633 115.119 114.554 -0.113 0.000 2.891 7 T HA 0.403 4.753 4.350 0.000 0.000 0.296 7 T C 0.635 175.315 174.700 -0.033 0.000 1.025 7 T CA 0.913 62.972 62.100 -0.068 0.000 1.149 7 T CB -0.002 68.830 68.868 -0.061 0.000 1.007 7 T HN 0.615 nan 8.240 nan 0.000 0.528 8 G N 2.677 111.440 108.800 -0.062 0.000 2.331 8 G HA2 0.070 4.030 3.960 0.000 0.000 0.402 8 G HA3 0.070 4.030 3.960 0.000 0.000 0.402 8 G C -1.569 173.222 174.900 -0.182 0.000 1.275 8 G CA -1.087 43.908 45.100 -0.175 0.000 1.003 8 G HN 0.669 nan 8.290 nan 0.000 0.500 9 K N -0.625 119.584 120.400 -0.320 0.000 2.182 9 K HA 0.628 4.948 4.320 0.000 0.000 0.262 9 K C -1.293 175.076 176.600 -0.384 0.000 0.957 9 K CA -0.400 55.762 56.287 -0.210 0.000 0.842 9 K CB 1.792 34.207 32.500 -0.142 0.000 1.099 9 K HN 0.461 nan 8.250 nan 0.000 0.438 10 W N 0.436 121.696 121.300 -0.067 0.000 2.936 10 W HA 0.315 4.975 4.660 -0.000 0.000 0.338 10 W C -0.164 176.408 176.519 0.088 0.000 1.121 10 W CA -0.575 56.785 57.345 0.025 0.000 1.209 10 W CB 1.864 31.339 29.460 0.024 0.000 1.420 10 W HN 0.542 nan 8.180 nan 0.000 0.516 11 T N -0.307 114.461 114.554 0.357 0.000 2.908 11 T HA 0.674 5.024 4.350 0.000 0.000 0.290 11 T C -0.469 174.310 174.700 0.131 0.000 1.034 11 T CA -0.834 61.385 62.100 0.198 0.000 1.010 11 T CB 1.737 70.652 68.868 0.078 0.000 1.068 11 T HN 0.453 nan 8.240 nan 0.000 0.481 12 N N 0.500 119.118 118.700 -0.137 0.000 2.592 12 N HA 0.290 5.030 4.740 0.000 0.000 0.292 12 N C 0.943 176.361 175.510 -0.154 0.000 1.260 12 N CA -0.991 51.822 53.050 -0.395 0.000 0.910 12 N CB 0.323 38.163 38.487 -1.080 0.000 1.257 12 N HN 0.693 nan 8.380 nan 0.000 0.569 13 N N -0.223 118.401 118.700 -0.127 0.000 2.453 13 N HA -0.109 4.631 4.740 0.000 0.000 0.183 13 N C 0.714 176.210 175.510 -0.025 0.000 1.041 13 N CA 0.848 53.883 53.050 -0.025 0.000 0.900 13 N CB -0.178 38.330 38.487 0.033 0.000 0.961 13 N HN 0.578 nan 8.380 nan 0.000 0.443 14 L N -0.864 120.328 121.223 -0.051 0.000 2.607 14 L HA 0.300 4.640 4.340 0.000 0.000 0.228 14 L C 1.295 178.156 176.870 -0.014 0.000 1.123 14 L CA 0.360 55.187 54.840 -0.021 0.000 0.890 14 L CB -0.051 42.001 42.059 -0.012 0.000 1.103 14 L HN 0.339 nan 8.230 nan 0.000 0.468 15 G N -0.451 108.334 108.800 -0.024 0.000 2.175 15 G HA2 -0.256 3.704 3.960 0.000 0.000 0.244 15 G HA3 -0.256 3.704 3.960 0.000 0.000 0.244 15 G C 0.348 175.238 174.900 -0.017 0.000 0.982 15 G CA 0.211 45.302 45.100 -0.014 0.000 0.641 15 G HN 0.306 nan 8.290 nan 0.000 0.527 16 S N -0.014 115.674 115.700 -0.020 0.000 2.579 16 S HA 0.606 5.077 4.470 0.000 0.000 0.275 16 S C 0.440 174.987 174.600 -0.088 0.000 1.345 16 S CA 0.297 58.476 58.200 -0.034 0.000 1.031 16 S CB 1.051 64.278 63.200 0.045 0.000 0.892 16 S HN 0.445 nan 8.310 nan 0.000 0.529 17 I N 2.507 122.981 120.570 -0.160 0.000 2.545 17 I HA 0.483 4.653 4.170 0.000 0.000 0.292 17 I C -0.283 175.675 176.117 -0.264 0.000 1.040 17 I CA -0.561 60.668 61.300 -0.117 0.000 1.068 17 I CB 1.667 39.634 38.000 -0.054 0.000 1.251 17 I HN 0.594 nan 8.210 nan 0.000 0.424 18 M N 3.080 122.589 119.600 -0.152 0.000 2.572 18 M HA 0.701 5.181 4.480 0.000 0.000 0.299 18 M C -1.370 174.909 176.300 -0.034 0.000 1.205 18 M CA -0.437 54.757 55.300 -0.176 0.000 0.876 18 M CB 2.408 34.840 32.600 -0.280 0.000 1.728 18 M HN 0.295 nan 8.290 nan 0.000 0.458 19 T N 3.162 117.688 114.554 -0.047 0.000 2.809 19 T HA 0.662 5.012 4.350 0.000 0.000 0.284 19 T C -0.604 174.065 174.700 -0.051 0.000 0.992 19 T CA -0.442 61.641 62.100 -0.029 0.000 0.957 19 T CB 0.967 69.817 68.868 -0.029 0.000 0.942 19 T HN 0.581 nan 8.240 nan 0.000 0.439 20 I N 3.223 123.760 120.570 -0.054 0.000 2.404 20 I HA 0.469 4.639 4.170 0.000 0.000 0.293 20 I C 0.779 176.861 176.117 -0.058 0.000 0.992 20 I CA -0.970 60.271 61.300 -0.098 0.000 1.149 20 I CB 1.771 39.608 38.000 -0.271 0.000 1.315 20 I HN 0.398 nan 8.210 nan 0.000 0.446 21 R N 3.271 123.761 120.500 -0.017 0.000 2.527 21 R HA 0.634 4.974 4.340 0.000 0.000 0.236 21 R C 0.118 176.418 176.300 -0.001 0.000 1.257 21 R CA -0.802 55.294 56.100 -0.007 0.000 1.088 21 R CB 0.282 30.587 30.300 0.009 0.000 1.396 21 R HN 0.680 nan 8.270 nan 0.000 0.571 22 A N 0.890 123.714 122.820 0.007 0.000 2.540 22 A HA 0.169 4.489 4.320 0.000 0.000 0.239 22 A C -0.012 177.599 177.584 0.045 0.000 1.061 22 A CA -0.190 51.854 52.037 0.011 0.000 0.758 22 A CB 0.121 19.126 19.000 0.008 0.000 0.991 22 A HN 0.316 nan 8.150 nan 0.000 0.502 23 V N 4.766 124.702 119.914 0.037 0.000 2.406 23 V HA 0.171 4.291 4.120 0.000 0.000 0.272 23 V C 0.574 176.704 176.094 0.059 0.000 1.043 23 V CA -0.562 61.788 62.300 0.083 0.000 0.915 23 V CB 0.572 32.428 31.823 0.054 0.000 0.988 23 V HN 1.095 nan 8.190 nan 0.000 0.466 24 N N 3.669 122.406 118.700 0.063 0.000 2.366 24 N HA 0.094 4.834 4.740 0.000 0.000 0.277 24 N C 1.311 176.839 175.510 0.030 0.000 1.275 24 N CA -0.021 53.049 53.050 0.034 0.000 0.964 24 N CB 0.334 38.833 38.487 0.020 0.000 1.167 24 N HN 0.500 nan 8.380 nan 0.000 0.568 25 S N -1.485 114.226 115.700 0.018 0.000 2.481 25 S HA -0.006 4.464 4.470 0.000 0.000 0.231 25 S C 1.327 175.935 174.600 0.013 0.000 0.996 25 S CA 0.167 58.377 58.200 0.016 0.000 0.942 25 S CB -0.209 62.997 63.200 0.011 0.000 0.768 25 S HN 0.465 nan 8.310 nan 0.000 0.520 26 R N 0.950 121.454 120.500 0.007 0.000 2.275 26 R HA 0.205 4.545 4.340 0.000 0.000 0.199 26 R C 1.783 178.081 176.300 -0.003 0.000 0.989 26 R CA 0.689 56.785 56.100 -0.006 0.000 1.016 26 R CB -1.010 29.279 30.300 -0.018 0.000 0.918 26 R HN 0.679 nan 8.270 nan 0.000 0.473 27 G N 1.250 110.070 108.800 0.032 0.000 2.176 27 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 27 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 27 G C -0.223 174.751 174.900 0.124 0.000 0.979 27 G CA 0.066 45.214 45.100 0.080 0.000 0.641 27 G HN 0.400 nan 8.290 nan 0.000 0.530 28 E N -0.297 119.929 120.200 0.044 0.000 2.366 28 E HA 0.593 4.943 4.350 0.000 0.000 0.266 28 E C 0.048 176.689 176.600 0.069 0.000 1.051 28 E CA -0.034 56.341 56.400 -0.043 0.000 0.884 28 E CB 0.557 30.210 29.700 -0.078 0.000 1.006 28 E HN 0.662 nan 8.360 nan 0.000 0.417 29 F N -1.395 118.532 119.950 -0.039 0.000 2.631 29 F HA 0.607 5.134 4.527 -0.000 0.000 0.308 29 F C -0.554 175.203 175.800 -0.071 0.000 1.097 29 F CA -0.985 56.978 58.000 -0.062 0.000 0.952 29 F CB 1.598 40.542 39.000 -0.093 0.000 1.307 29 F HN 0.257 nan 8.300 nan 0.000 0.450 30 T N 0.105 114.733 114.554 0.124 0.000 2.910 30 T HA 0.926 5.277 4.350 0.000 0.000 0.287 30 T C -0.377 174.371 174.700 0.079 0.000 1.050 30 T CA -0.039 62.088 62.100 0.044 0.000 1.011 30 T CB 1.543 70.405 68.868 -0.009 0.000 1.195 30 T HN 1.581 nan 8.240 nan 0.000 0.540 31 G N 0.447 109.259 108.800 0.020 0.000 2.341 31 G HA2 0.525 4.485 3.960 0.000 0.000 0.299 31 G HA3 0.525 4.485 3.960 0.000 0.000 0.299 31 G C -0.859 174.040 174.900 -0.001 0.000 1.274 31 G CA 0.043 45.142 45.100 -0.003 0.000 0.853 31 G HN 1.047 nan 8.290 nan 0.000 0.493 32 T N -2.839 111.718 114.554 0.006 0.000 2.906 32 T HA 0.720 5.070 4.350 0.000 0.000 0.295 32 T C -1.717 173.041 174.700 0.096 0.000 1.075 32 T CA -0.733 61.400 62.100 0.056 0.000 1.005 32 T CB 2.471 71.372 68.868 0.054 0.000 1.136 32 T HN 1.157 nan 8.240 nan 0.000 0.498 33 Y N 1.242 121.565 120.300 0.038 0.000 2.354 33 Y HA 0.641 5.191 4.550 -0.000 0.000 0.330 33 Y C -1.719 174.311 175.900 0.216 0.000 1.011 33 Y CA -1.532 56.629 58.100 0.101 0.000 1.099 33 Y CB 1.784 40.286 38.460 0.071 0.000 1.179 33 Y HN 0.813 nan 8.280 nan 0.000 0.442 34 L N 6.321 127.623 121.223 0.132 0.000 2.301 34 L HA 0.459 4.800 4.340 0.000 0.000 0.278 34 L C -0.162 176.833 176.870 0.208 0.000 1.022 34 L CA -0.057 54.904 54.840 0.200 0.000 0.854 34 L CB 1.100 43.201 42.059 0.069 0.000 1.226 34 L HN 0.693 nan 8.230 nan 0.000 0.429 35 T N 3.023 117.855 114.554 0.462 0.000 2.907 35 T HA 0.455 4.805 4.350 0.000 0.000 0.298 35 T C 1.239 176.017 174.700 0.130 0.000 1.017 35 T CA 0.248 62.591 62.100 0.406 0.000 1.118 35 T CB 1.264 70.374 68.868 0.404 0.000 0.948 35 T HN 0.769 nan 8.240 nan 0.000 0.531 36 A N 4.186 127.058 122.820 0.088 0.000 2.123 36 A HA 0.382 4.702 4.320 0.000 0.000 0.214 36 A C 0.813 178.386 177.584 -0.018 0.000 1.152 36 A CA 0.914 52.960 52.037 0.016 0.000 0.728 36 A CB -0.216 18.792 19.000 0.012 0.000 0.814 36 A HN 1.040 nan 8.150 nan 0.000 0.464 37 V N -5.322 114.576 119.914 -0.027 0.000 3.007 37 V HA 0.944 5.064 4.120 0.000 0.000 0.311 37 V C -0.584 175.427 176.094 -0.138 0.000 1.120 37 V CA -0.509 61.748 62.300 -0.071 0.000 0.980 37 V CB 1.108 32.901 31.823 -0.050 0.000 1.033 37 V HN 1.128 nan 8.190 nan 0.000 0.429 38 A N 1.521 124.259 122.820 -0.136 0.000 2.601 38 A HA 0.656 4.976 4.320 0.000 0.000 0.291 38 A C 0.133 177.653 177.584 -0.106 0.000 1.075 38 A CA -0.022 51.919 52.037 -0.161 0.000 0.671 38 A CB 1.243 20.180 19.000 -0.105 0.000 1.277 38 A HN 0.760 nan 8.150 nan 0.000 0.417 39 D N 0.677 121.015 120.400 -0.102 0.000 2.133 39 D HA -0.098 4.542 4.640 0.000 0.000 0.195 39 D C -0.107 176.168 176.300 -0.042 0.000 0.997 39 D CA 1.612 55.571 54.000 -0.067 0.000 0.840 39 D CB 0.104 40.861 40.800 -0.073 0.000 0.947 39 D HN 0.475 nan 8.370 nan 0.000 0.452 40 N N 0.292 118.979 118.700 -0.022 0.000 2.746 40 N HA 0.126 4.866 4.740 0.000 0.000 0.250 40 N C -2.065 173.403 175.510 -0.071 0.000 1.146 40 N CA -0.955 52.079 53.050 -0.026 0.000 0.828 40 N CB 2.396 40.885 38.487 0.004 0.000 1.158 40 N HN 0.020 nan 8.380 nan 0.000 0.519 41 P HA -0.067 nan 4.420 nan 0.000 0.222 41 P C 1.389 178.589 177.300 -0.166 0.000 1.147 41 P CA 0.800 63.811 63.100 -0.149 0.000 0.790 41 P CB 0.323 31.961 31.700 -0.103 0.000 0.780 42 G N 0.256 108.988 108.800 -0.113 0.000 2.498 42 G HA2 -0.202 3.758 3.960 0.000 0.000 0.219 42 G HA3 -0.202 3.758 3.960 0.000 0.000 0.219 42 G C 1.366 176.191 174.900 -0.124 0.000 1.119 42 G CA 0.347 45.388 45.100 -0.098 0.000 0.766 42 G HN 0.248 nan 8.290 nan 0.000 0.552 43 N N 0.077 118.680 118.700 -0.161 0.000 2.353 43 N HA 0.132 4.872 4.740 0.000 0.000 0.185 43 N C 0.651 175.862 175.510 -0.498 0.000 1.098 43 N CA -0.207 52.740 53.050 -0.171 0.000 0.872 43 N CB 0.399 38.891 38.487 0.007 0.000 0.970 43 N HN 0.280 nan 8.380 nan 0.000 0.467 44 I N 1.768 121.896 120.570 -0.738 0.000 2.741 44 I HA -0.086 4.084 4.170 0.000 0.000 0.288 44 I C 0.685 176.454 176.117 -0.580 0.000 1.192 44 I CA 0.529 61.111 61.300 -1.196 0.000 1.426 44 I CB 0.222 37.822 38.000 -0.666 0.000 1.367 44 I HN 0.068 nan 8.210 nan 0.000 0.563 45 T N 4.224 118.535 114.554 -0.406 0.000 2.906 45 T HA 0.472 4.822 4.350 0.000 0.000 0.295 45 T C -0.456 174.392 174.700 0.247 0.000 1.075 45 T CA -1.033 61.092 62.100 0.042 0.000 1.005 45 T CB 1.577 70.543 68.868 0.163 0.000 1.136 45 T HN 0.312 nan 8.240 nan 0.000 0.498 46 L N 2.257 123.597 121.223 0.194 0.000 2.578 46 L HA 0.421 4.761 4.340 0.000 0.000 0.279 46 L C -0.111 176.930 176.870 0.285 0.000 1.227 46 L CA 1.134 56.110 54.840 0.226 0.000 0.900 46 L CB -0.000 42.140 42.059 0.136 0.000 1.144 46 L HN 0.885 nan 8.230 nan 0.000 0.496 47 S N 5.889 121.780 115.700 0.319 0.000 2.542 47 S HA 0.658 5.128 4.470 0.000 0.000 0.293 47 S C -2.682 171.997 174.600 0.133 0.000 1.089 47 S CA -0.977 57.378 58.200 0.259 0.000 0.961 47 S CB 2.049 65.441 63.200 0.319 0.000 1.062 47 S HN 0.568 nan 8.310 nan 0.000 0.483 48 P HA 0.477 nan 4.420 nan 0.000 0.277 48 P C -1.329 175.953 177.300 -0.029 0.000 1.240 48 P CA -0.633 62.477 63.100 0.018 0.000 0.798 48 P CB 0.552 32.244 31.700 -0.014 0.000 0.979 49 L N 1.056 122.264 121.223 -0.025 0.000 2.333 49 L HA 0.899 5.239 4.340 0.000 0.000 0.263 49 L C -1.340 175.503 176.870 -0.046 0.000 1.014 49 L CA -1.086 53.739 54.840 -0.025 0.000 0.820 49 L CB 1.745 43.780 42.059 -0.040 0.000 1.352 49 L HN 0.175 nan 8.230 nan 0.000 0.421 50 L N 1.152 122.343 121.223 -0.053 0.000 2.493 50 L HA 1.004 5.345 4.340 0.000 0.000 0.265 50 L C -0.306 176.407 176.870 -0.261 0.000 0.954 50 L CA 0.461 55.200 54.840 -0.170 0.000 0.844 50 L CB 1.768 43.751 42.059 -0.127 0.000 1.302 50 L HN 1.082 nan 8.230 nan 0.000 0.405 51 G N 4.014 112.380 108.800 -0.723 0.000 2.663 51 G HA2 0.715 4.675 3.960 0.000 0.000 0.299 51 G HA3 0.715 4.675 3.960 0.000 0.000 0.299 51 G C -1.828 172.476 174.900 -0.993 0.000 1.372 51 G CA -0.584 44.038 45.100 -0.798 0.000 0.781 51 G HN 0.558 nan 8.290 nan 0.000 0.491 52 I N 0.340 120.659 120.570 -0.418 0.000 2.569 52 I HA 0.389 4.559 4.170 0.000 0.000 0.290 52 I C -0.410 175.878 176.117 0.285 0.000 1.088 52 I CA -0.833 60.411 61.300 -0.093 0.000 1.047 52 I CB 2.388 40.340 38.000 -0.079 0.000 1.237 52 I HN 0.753 nan 8.210 nan 0.000 0.421 53 Q N 3.312 123.346 119.800 0.390 0.000 2.297 53 Q HA 0.563 4.904 4.340 0.000 0.000 0.268 53 Q C -1.152 174.945 176.000 0.161 0.000 1.045 53 Q CA -0.922 55.102 55.803 0.368 0.000 0.861 53 Q CB 1.747 30.679 28.738 0.323 0.000 1.344 53 Q HN 0.518 nan 8.270 nan 0.000 0.452 54 H N 0.315 119.474 119.070 0.148 0.000 2.690 54 H HA 0.168 4.724 4.556 0.000 0.000 0.365 54 H C 0.322 175.695 175.328 0.076 0.000 1.142 54 H CA -0.068 56.034 56.048 0.090 0.000 1.417 54 H CB 1.084 30.885 29.762 0.064 0.000 1.446 54 H HN 0.563 nan 8.280 nan 0.000 0.599 55 K N 1.678 122.173 120.400 0.158 0.000 2.306 55 K HA 0.101 4.421 4.320 0.000 0.000 0.200 55 K C 1.922 178.575 176.600 0.087 0.000 1.083 55 K CA 0.415 56.761 56.287 0.097 0.000 0.959 55 K CB 0.271 32.807 32.500 0.061 0.000 0.994 55 K HN 0.490 nan 8.250 nan 0.000 0.492 56 R N 1.024 121.581 120.500 0.095 0.000 2.073 56 R HA 0.095 4.435 4.340 0.000 0.000 0.229 56 R C 0.944 177.281 176.300 0.062 0.000 1.120 56 R CA 0.537 56.678 56.100 0.069 0.000 0.967 56 R CB -0.173 30.167 30.300 0.066 0.000 0.862 56 R HN 0.015 nan 8.270 nan 0.000 0.436 57 A N 1.025 123.887 122.820 0.071 0.000 2.511 57 A HA 0.052 4.372 4.320 0.000 0.000 0.242 57 A C 1.255 178.867 177.584 0.045 0.000 1.069 57 A CA 0.251 52.314 52.037 0.045 0.000 0.763 57 A CB 0.423 19.435 19.000 0.020 0.000 1.001 57 A HN 0.419 nan 8.150 nan 0.000 0.498 58 S N 1.596 117.319 115.700 0.039 0.000 2.423 58 S HA -0.098 4.372 4.470 0.000 0.000 0.231 58 S C 0.675 175.300 174.600 0.042 0.000 1.014 58 S CA 1.265 59.491 58.200 0.044 0.000 0.965 58 S CB -0.143 63.085 63.200 0.048 0.000 0.785 58 S HN 0.744 nan 8.310 nan 0.000 0.495 59 Q N 2.382 122.196 119.800 0.023 0.000 2.849 59 Q HA 0.385 4.725 4.340 0.000 0.000 0.289 59 Q C -2.795 173.165 176.000 -0.066 0.000 1.012 59 Q CA -2.108 53.681 55.803 -0.024 0.000 0.899 59 Q CB 1.589 30.322 28.738 -0.009 0.000 1.235 59 Q HN 0.438 nan 8.270 nan 0.000 0.457 60 P HA 0.041 nan 4.420 nan 0.000 0.275 60 P C -0.170 177.163 177.300 0.055 0.000 1.228 60 P CA -0.026 63.105 63.100 0.051 0.000 0.786 60 P CB 1.224 33.014 31.700 0.150 0.000 0.927 61 T N 2.709 117.267 114.554 0.007 0.000 2.849 61 T HA 0.578 4.928 4.350 0.000 0.000 0.284 61 T C 0.070 174.920 174.700 0.251 0.000 1.004 61 T CA 0.263 62.349 62.100 -0.025 0.000 1.021 61 T CB -0.028 68.766 68.868 -0.122 0.000 1.013 61 T HN 0.484 nan 8.240 nan 0.000 0.527 62 F N -2.109 117.921 119.950 0.134 0.000 2.773 62 F HA 0.787 5.314 4.527 -0.000 0.000 0.314 62 F C -0.451 175.450 175.800 0.170 0.000 1.160 62 F CA -1.341 56.778 58.000 0.197 0.000 0.920 62 F CB 1.023 40.156 39.000 0.220 0.000 1.323 62 F HN 0.809 nan 8.300 nan 0.000 0.457 63 G N 0.329 109.394 108.800 0.443 0.000 2.690 63 G HA2 0.762 4.722 3.960 0.000 0.000 0.293 63 G HA3 0.762 4.722 3.960 0.000 0.000 0.293 63 G C -2.210 172.951 174.900 0.434 0.000 1.399 63 G CA -0.861 44.410 45.100 0.285 0.000 0.890 63 G HN 1.305 nan 8.290 nan 0.000 0.485 64 F N -1.543 118.560 119.950 0.254 0.000 2.668 64 F HA 0.820 5.347 4.527 -0.000 0.000 0.309 64 F C -0.654 175.208 175.800 0.103 0.000 1.117 64 F CA -1.232 56.832 58.000 0.107 0.000 0.951 64 F CB 1.472 40.567 39.000 0.157 0.000 1.323 64 F HN 0.451 nan 8.300 nan 0.000 0.451 65 T N 2.067 116.751 114.554 0.218 0.000 2.797 65 T HA 0.630 4.981 4.350 0.000 0.000 0.279 65 T C -0.964 173.779 174.700 0.072 0.000 0.991 65 T CA -0.629 61.520 62.100 0.082 0.000 0.979 65 T CB 1.713 70.584 68.868 0.005 0.000 0.943 65 T HN 0.575 nan 8.240 nan 0.000 0.444 66 V N 3.538 123.385 119.914 -0.111 0.000 2.347 66 V HA 0.266 4.386 4.120 0.000 0.000 0.280 66 V C -0.130 175.602 176.094 -0.604 0.000 1.021 66 V CA -0.890 61.150 62.300 -0.434 0.000 0.847 66 V CB 0.728 32.002 31.823 -0.915 0.000 0.990 66 V HN 0.946 nan 8.190 nan 0.000 0.444 67 H N 4.663 123.453 119.070 -0.466 0.000 2.820 67 H HA 0.289 4.845 4.556 0.000 0.000 0.278 67 H C -0.604 174.498 175.328 -0.377 0.000 1.142 67 H CA -0.549 55.284 56.048 -0.357 0.000 1.346 67 H CB 0.257 29.916 29.762 -0.173 0.000 1.438 67 H HN 0.666 nan 8.280 nan 0.000 0.473 68 W N 4.842 125.909 121.300 -0.388 0.000 2.308 68 W HA 0.035 4.695 4.660 0.001 0.000 0.324 68 W C 0.768 176.971 176.519 -0.527 0.000 1.387 68 W CA -0.647 56.390 57.345 -0.513 0.000 1.250 68 W CB 0.406 29.352 29.460 -0.856 0.000 1.257 68 W HN 0.672 nan 8.180 nan 0.000 0.554 69 N N 2.014 120.754 118.700 0.067 0.000 2.398 69 N HA 0.010 4.750 4.740 0.000 0.000 0.188 69 N C 0.538 176.158 175.510 0.184 0.000 1.122 69 N CA 0.423 53.583 53.050 0.183 0.000 0.866 69 N CB -0.122 38.546 38.487 0.302 0.000 0.970 69 N HN 0.470 nan 8.380 nan 0.000 0.462 70 F N -2.008 118.013 119.950 0.119 0.000 2.781 70 F HA 0.512 5.039 4.527 0.000 0.000 0.322 70 F C 0.438 176.250 175.800 0.021 0.000 1.108 70 F CA -0.822 57.215 58.000 0.062 0.000 1.179 70 F CB -0.230 38.801 39.000 0.052 0.000 1.072 70 F HN -0.141 nan 8.300 nan 0.000 0.545 71 S N -0.955 114.548 115.700 -0.329 0.000 2.688 71 S HA 0.413 4.883 4.470 0.000 0.000 0.275 71 S C 0.027 174.510 174.600 -0.196 0.000 1.175 71 S CA -0.670 57.399 58.200 -0.219 0.000 0.818 71 S CB 1.502 64.519 63.200 -0.305 0.000 1.157 71 S HN 0.020 nan 8.310 nan 0.000 0.482 72 E N 0.884 121.003 120.200 -0.135 0.000 2.465 72 E HA 0.312 4.662 4.350 0.000 0.000 0.191 72 E C -0.011 176.528 176.600 -0.103 0.000 1.053 72 E CA 0.081 56.413 56.400 -0.113 0.000 0.869 72 E CB 0.287 29.943 29.700 -0.073 0.000 0.977 72 E HN 0.506 nan 8.360 nan 0.000 0.483 73 S N 0.195 115.840 115.700 -0.091 0.000 2.652 73 S HA 0.484 4.954 4.470 0.000 0.000 0.270 73 S C 0.251 174.907 174.600 0.093 0.000 1.243 73 S CA -0.287 57.913 58.200 -0.001 0.000 0.999 73 S CB 1.551 64.740 63.200 -0.019 0.000 0.973 73 S HN -0.056 nan 8.310 nan 0.000 0.544 74 T N 1.655 116.264 114.554 0.091 0.000 2.912 74 T HA 0.556 4.906 4.350 0.000 0.000 0.299 74 T C -0.826 173.911 174.700 0.061 0.000 1.052 74 T CA -0.545 61.552 62.100 -0.005 0.000 0.996 74 T CB 1.795 70.633 68.868 -0.049 0.000 1.070 74 T HN 0.502 nan 8.240 nan 0.000 0.465 75 T N 2.190 116.725 114.554 -0.031 0.000 2.863 75 T HA 0.689 5.039 4.350 0.000 0.000 0.285 75 T C -0.196 174.453 174.700 -0.085 0.000 1.009 75 T CA -0.708 61.386 62.100 -0.009 0.000 0.989 75 T CB 1.342 70.259 68.868 0.083 0.000 1.004 75 T HN 0.618 nan 8.240 nan 0.000 0.455 76 V N 0.450 120.305 119.914 -0.099 0.000 2.628 76 V HA 0.858 4.978 4.120 0.000 0.000 0.306 76 V C -1.295 174.668 176.094 -0.218 0.000 1.045 76 V CA -1.014 61.227 62.300 -0.098 0.000 0.905 76 V CB 1.131 32.921 31.823 -0.056 0.000 0.997 76 V HN 0.715 nan 8.190 nan 0.000 0.436 77 F N 1.590 121.318 119.950 -0.370 0.000 2.508 77 F HA 0.815 5.342 4.527 0.000 0.000 0.325 77 F C 0.456 176.066 175.800 -0.318 0.000 1.090 77 F CA -0.314 57.471 58.000 -0.358 0.000 0.945 77 F CB 2.417 40.927 39.000 -0.816 0.000 1.156 77 F HN 0.782 nan 8.300 nan 0.000 0.463 78 T N 1.023 115.562 114.554 -0.025 0.000 2.903 78 T HA 0.842 5.192 4.350 0.000 0.000 0.299 78 T C -0.470 174.043 174.700 -0.312 0.000 1.093 78 T CA -0.170 61.813 62.100 -0.196 0.000 1.002 78 T CB 1.567 70.352 68.868 -0.138 0.000 1.127 78 T HN 1.023 nan 8.240 nan 0.000 0.488 79 G N 1.617 109.951 108.800 -0.776 0.000 2.348 79 G HA2 0.514 4.474 3.960 0.000 0.000 0.296 79 G HA3 0.514 4.474 3.960 0.000 0.000 0.296 79 G C -1.961 172.412 174.900 -0.878 0.000 1.258 79 G CA -0.511 44.208 45.100 -0.636 0.000 0.868 79 G HN 0.802 nan 8.290 nan 0.000 0.488 80 Q N -1.298 118.248 119.800 -0.424 0.000 2.359 80 Q HA 0.529 4.869 4.340 0.000 0.000 0.274 80 Q C -1.339 174.544 176.000 -0.195 0.000 1.074 80 Q CA -0.738 54.857 55.803 -0.346 0.000 0.810 80 Q CB 2.574 30.971 28.738 -0.569 0.000 1.342 80 Q HN 0.843 nan 8.270 nan 0.000 0.427 81 c N 4.728 123.271 118.600 -0.096 0.000 2.325 81 c HA 0.647 5.217 4.570 0.000 0.000 0.347 81 c C -1.028 172.917 174.090 -0.241 0.000 1.263 81 c CA -0.355 55.930 56.329 -0.073 0.000 1.806 81 c CB -1.153 41.360 42.510 0.004 0.000 2.405 81 c HN 0.675 nan 8.230 nan 0.000 0.537 82 F N 5.683 125.721 119.950 0.146 0.000 2.450 82 F HA 0.649 5.176 4.527 0.000 0.000 0.332 82 F C 0.430 176.301 175.800 0.119 0.000 1.093 82 F CA -0.822 57.248 58.000 0.116 0.000 1.003 82 F CB 1.072 40.134 39.000 0.103 0.000 1.151 82 F HN 0.336 nan 8.300 nan 0.000 0.474 83 I N 2.433 123.177 120.570 0.291 0.000 2.355 83 I HA 0.222 4.392 4.170 0.000 0.000 0.288 83 I C -0.184 176.028 176.117 0.159 0.000 0.999 83 I CA -0.824 60.592 61.300 0.192 0.000 1.163 83 I CB 0.970 39.051 38.000 0.135 0.000 1.316 83 I HN 0.447 nan 8.210 nan 0.000 0.454 84 D N 4.507 124.985 120.400 0.130 0.000 2.346 84 D HA -0.022 4.618 4.640 0.000 0.000 0.236 84 D C 1.499 177.839 176.300 0.066 0.000 1.259 84 D CA 0.074 54.125 54.000 0.085 0.000 0.898 84 D CB 0.825 41.669 40.800 0.073 0.000 1.178 84 D HN 0.552 nan 8.370 nan 0.000 0.457 85 R N 0.934 121.462 120.500 0.047 0.000 2.193 85 R HA -0.110 4.230 4.340 0.000 0.000 0.229 85 R C 0.595 176.915 176.300 0.034 0.000 1.110 85 R CA 1.315 57.437 56.100 0.037 0.000 0.988 85 R CB -0.420 29.896 30.300 0.027 0.000 0.871 85 R HN 0.316 nan 8.270 nan 0.000 0.458 86 N N -0.064 118.658 118.700 0.036 0.000 2.270 86 N HA 0.139 4.879 4.740 0.000 0.000 0.198 86 N C 0.360 175.891 175.510 0.035 0.000 1.117 86 N CA 0.377 53.446 53.050 0.032 0.000 0.845 86 N CB 1.253 39.757 38.487 0.028 0.000 0.980 86 N HN 0.475 nan 8.380 nan 0.000 0.486 87 G N 1.237 110.065 108.800 0.046 0.000 2.159 87 G HA2 -0.338 3.622 3.960 0.000 0.000 0.256 87 G HA3 -0.338 3.622 3.960 0.000 0.000 0.256 87 G C 0.097 175.032 174.900 0.058 0.000 0.977 87 G CA -0.093 45.037 45.100 0.049 0.000 0.652 87 G HN 0.359 nan 8.290 nan 0.000 0.531 88 K N 0.977 121.417 120.400 0.067 0.000 2.298 88 K HA 0.421 4.742 4.320 0.000 0.000 0.280 88 K C 0.088 176.768 176.600 0.133 0.000 1.032 88 K CA -0.201 56.135 56.287 0.081 0.000 0.958 88 K CB 0.322 32.868 32.500 0.076 0.000 0.978 88 K HN 0.401 nan 8.250 nan 0.000 0.472 89 E N 2.257 122.554 120.200 0.162 0.000 2.191 89 E HA 0.312 4.662 4.350 0.000 0.000 0.278 89 E C -1.197 175.619 176.600 0.360 0.000 0.972 89 E CA -0.927 55.632 56.400 0.265 0.000 0.804 89 E CB 2.114 31.996 29.700 0.303 0.000 1.110 89 E HN 0.200 nan 8.360 nan 0.000 0.394 90 V N 4.029 124.168 119.914 0.376 0.000 2.638 90 V HA 0.303 4.423 4.120 0.000 0.000 0.306 90 V C -0.550 175.758 176.094 0.357 0.000 1.052 90 V CA -0.825 61.713 62.300 0.397 0.000 0.885 90 V CB 1.579 33.606 31.823 0.342 0.000 0.999 90 V HN 0.538 nan 8.190 nan 0.000 0.424 91 L N 4.924 126.324 121.223 0.295 0.000 2.257 91 L HA 0.551 4.891 4.340 0.000 0.000 0.290 91 L C 0.017 177.144 176.870 0.428 0.000 1.044 91 L CA -0.616 54.375 54.840 0.251 0.000 0.810 91 L CB 0.882 42.925 42.059 -0.026 0.000 1.193 91 L HN 0.431 nan 8.230 nan 0.000 0.425 92 K N 3.220 123.864 120.400 0.406 0.000 2.234 92 K HA 0.465 4.785 4.320 0.000 0.000 0.277 92 K C 0.009 176.808 176.600 0.331 0.000 1.038 92 K CA -0.238 56.287 56.287 0.397 0.000 0.888 92 K CB 1.844 34.599 32.500 0.425 0.000 1.091 92 K HN 0.726 nan 8.250 nan 0.000 0.467 93 T N 0.115 114.918 114.554 0.415 0.000 2.906 93 T HA 0.722 5.072 4.350 0.000 0.000 0.295 93 T C 0.015 174.918 174.700 0.338 0.000 1.075 93 T CA -0.932 61.400 62.100 0.386 0.000 1.005 93 T CB 1.521 70.792 68.868 0.672 0.000 1.136 93 T HN 0.358 nan 8.240 nan 0.000 0.498 94 M N 2.091 121.807 119.600 0.194 0.000 2.644 94 M HA 0.652 5.132 4.480 0.000 0.000 0.304 94 M C -1.239 175.071 176.300 0.017 0.000 1.215 94 M CA -0.838 54.487 55.300 0.043 0.000 0.871 94 M CB 2.608 35.178 32.600 -0.051 0.000 1.740 94 M HN 0.843 nan 8.290 nan 0.000 0.464 95 W N 1.452 122.650 121.300 -0.171 0.000 3.031 95 W HA 0.771 5.431 4.660 -0.000 0.000 0.337 95 W C -2.732 173.634 176.519 -0.255 0.000 1.187 95 W CA -0.984 56.115 57.345 -0.409 0.000 1.166 95 W CB 0.850 29.746 29.460 -0.939 0.000 1.437 95 W HN 0.512 nan 8.180 nan 0.000 0.551 96 L N 3.542 124.858 121.223 0.155 0.000 2.356 96 L HA 0.440 4.780 4.340 0.000 0.000 0.277 96 L C -0.833 176.171 176.870 0.224 0.000 0.996 96 L CA -1.066 53.879 54.840 0.175 0.000 0.822 96 L CB 1.905 43.986 42.059 0.037 0.000 1.256 96 L HN 0.305 nan 8.230 nan 0.000 0.413 97 L N 4.193 125.596 121.223 0.299 0.000 2.294 97 L HA 0.530 4.870 4.340 0.000 0.000 0.283 97 L C -0.354 176.570 176.870 0.089 0.000 1.015 97 L CA -0.376 54.554 54.840 0.150 0.000 0.831 97 L CB 1.111 43.227 42.059 0.094 0.000 1.217 97 L HN 0.509 nan 8.230 nan 0.000 0.420 98 R N 3.264 123.795 120.500 0.052 0.000 2.229 98 R HA 0.610 4.950 4.340 0.000 0.000 0.328 98 R C -0.736 175.561 176.300 -0.004 0.000 1.009 98 R CA 0.021 56.131 56.100 0.016 0.000 0.864 98 R CB 0.798 31.103 30.300 0.008 0.000 1.085 98 R HN 0.769 nan 8.270 nan 0.000 0.453 99 S N 1.810 117.490 115.700 -0.033 0.000 2.616 99 S HA 0.272 4.742 4.470 0.000 0.000 0.277 99 S C -0.537 174.027 174.600 -0.060 0.000 1.234 99 S CA -0.618 57.547 58.200 -0.058 0.000 1.028 99 S CB 1.444 64.595 63.200 -0.082 0.000 0.988 99 S HN 0.656 nan 8.310 nan 0.000 0.522 100 S N 1.794 117.454 115.700 -0.067 0.000 2.499 100 S HA 0.464 4.934 4.470 0.000 0.000 0.275 100 S C -0.169 174.380 174.600 -0.086 0.000 1.257 100 S CA -0.754 57.408 58.200 -0.063 0.000 1.050 100 S CB -0.489 62.675 63.200 -0.060 0.000 0.937 100 S HN 0.590 nan 8.310 nan 0.000 0.490 101 V N 3.699 123.568 119.914 -0.075 0.000 3.019 101 V HA 0.624 4.744 4.120 0.000 0.000 0.317 101 V C 0.815 176.864 176.094 -0.076 0.000 1.094 101 V CA -0.933 61.301 62.300 -0.109 0.000 1.000 101 V CB 1.409 33.191 31.823 -0.069 0.000 1.060 101 V HN 0.739 nan 8.190 nan 0.000 0.443 102 N N 1.555 120.170 118.700 -0.141 0.000 2.188 102 N HA 0.023 4.763 4.740 0.000 0.000 0.184 102 N C 0.090 175.635 175.510 0.059 0.000 1.018 102 N CA 1.736 54.745 53.050 -0.068 0.000 0.858 102 N CB -0.387 38.013 38.487 -0.146 0.000 0.989 102 N HN 1.078 nan 8.380 nan 0.000 0.426 103 D N -2.673 117.833 120.400 0.177 0.000 2.713 103 D HA 0.164 4.804 4.640 0.000 0.000 0.306 103 D C 0.373 176.786 176.300 0.188 0.000 1.299 103 D CA -0.722 53.379 54.000 0.168 0.000 0.823 103 D CB 0.569 41.468 40.800 0.165 0.000 1.353 103 D HN -0.139 nan 8.370 nan 0.000 0.447 104 I N 0.456 121.095 120.570 0.116 0.000 2.567 104 I HA -0.200 3.971 4.170 0.000 0.000 0.257 104 I C 1.798 177.975 176.117 0.101 0.000 1.184 104 I CA 1.624 62.981 61.300 0.095 0.000 1.451 104 I CB -0.028 38.008 38.000 0.062 0.000 1.089 104 I HN 0.550 nan 8.210 nan 0.000 0.441 105 S N -0.254 115.485 115.700 0.064 0.000 2.474 105 S HA -0.189 4.281 4.470 0.000 0.000 0.235 105 S C 1.509 176.096 174.600 -0.023 0.000 0.997 105 S CA 0.862 59.042 58.200 -0.032 0.000 0.949 105 S CB -0.591 62.505 63.200 -0.173 0.000 0.766 105 S HN 0.602 nan 8.310 nan 0.000 0.517 106 Y N 1.187 121.567 120.300 0.134 0.000 2.457 106 Y HA 0.303 4.853 4.550 0.000 0.000 0.263 106 Y C 1.841 177.645 175.900 -0.161 0.000 1.164 106 Y CA -0.300 57.815 58.100 0.025 0.000 1.274 106 Y CB -0.279 38.153 38.460 -0.047 0.000 1.097 106 Y HN 0.335 nan 8.280 nan 0.000 0.523 107 D N 0.671 121.139 120.400 0.113 0.000 2.182 107 D HA -0.227 4.413 4.640 0.000 0.000 0.201 107 D C 2.067 178.359 176.300 -0.014 0.000 0.986 107 D CA 1.689 55.714 54.000 0.040 0.000 0.847 107 D CB -0.232 40.619 40.800 0.084 0.000 0.942 107 D HN 0.488 nan 8.370 nan 0.000 0.467 108 W N 2.022 123.346 121.300 0.040 0.000 2.331 108 W HA -0.201 4.459 4.660 0.000 0.000 0.291 108 W C 1.143 177.684 176.519 0.037 0.000 1.214 108 W CA 1.269 58.630 57.345 0.026 0.000 1.228 108 W CB -0.870 28.596 29.460 0.009 0.000 1.135 108 W HN 0.188 nan 8.180 nan 0.000 0.537 109 K N 0.508 120.266 120.400 -1.070 0.000 2.387 109 K HA 0.473 4.794 4.320 0.000 0.000 0.198 109 K C 1.595 177.927 176.600 -0.445 0.000 1.022 109 K CA 0.636 56.303 56.287 -1.034 0.000 1.128 109 K CB -0.001 31.474 32.500 -1.709 0.000 0.853 109 K HN -0.020 nan 8.250 nan 0.000 0.523 110 A N 0.996 123.652 122.820 -0.273 0.000 2.251 110 A HA 0.117 4.437 4.320 0.000 0.000 0.209 110 A C 0.140 177.677 177.584 -0.078 0.000 1.187 110 A CA 0.169 52.114 52.037 -0.153 0.000 0.823 110 A CB 0.124 19.061 19.000 -0.105 0.000 0.846 110 A HN 0.247 nan 8.150 nan 0.000 0.486 111 T N 0.805 115.326 114.554 -0.055 0.000 2.847 111 T HA 0.467 4.818 4.350 0.000 0.000 0.291 111 T C -0.296 174.415 174.700 0.017 0.000 0.998 111 T CA -0.453 61.645 62.100 -0.003 0.000 0.967 111 T CB 1.297 70.168 68.868 0.004 0.000 0.954 111 T HN 0.362 nan 8.240 nan 0.000 0.441 112 R N 1.341 121.884 120.500 0.072 0.000 2.536 112 R HA 0.808 5.148 4.340 0.000 0.000 0.279 112 R C -0.770 175.583 176.300 0.087 0.000 1.001 112 R CA -0.786 55.381 56.100 0.110 0.000 1.027 112 R CB 1.785 32.211 30.300 0.211 0.000 1.096 112 R HN 0.388 nan 8.270 nan 0.000 0.502 113 V N 0.864 120.688 119.914 -0.149 0.000 2.914 113 V HA 0.926 5.046 4.120 0.000 0.000 0.314 113 V C -0.464 174.992 176.094 -1.063 0.000 1.084 113 V CA -0.103 61.898 62.300 -0.497 0.000 0.963 113 V CB 1.954 33.611 31.823 -0.278 0.000 1.025 113 V HN 0.939 nan 8.190 nan 0.000 0.432 114 G N 3.379 111.120 108.800 -1.764 0.000 2.554 114 G HA2 0.586 4.546 3.960 0.000 0.000 0.306 114 G HA3 0.586 4.546 3.960 0.000 0.000 0.306 114 G C -1.861 172.322 174.900 -1.196 0.000 1.320 114 G CA -0.018 44.116 45.100 -1.610 0.000 0.800 114 G HN 1.554 nan 8.290 nan 0.000 0.481 115 Y N -0.971 119.000 120.300 -0.549 0.000 2.609 115 Y HA 0.847 5.397 4.550 0.000 0.000 0.342 115 Y C -0.880 175.210 175.900 0.317 0.000 1.058 115 Y CA -1.433 56.616 58.100 -0.085 0.000 1.055 115 Y CB 1.754 40.196 38.460 -0.030 0.000 1.292 115 Y HN 0.617 nan 8.280 nan 0.000 0.476 116 N N 1.198 120.143 118.700 0.409 0.000 2.446 116 N HA 0.331 5.071 4.740 0.000 0.000 0.272 116 N C -2.202 173.536 175.510 0.380 0.000 1.127 116 N CA -1.083 52.120 53.050 0.256 0.000 0.896 116 N CB 1.487 40.161 38.487 0.312 0.000 1.658 116 N HN 0.601 nan 8.380 nan 0.000 0.483 117 N N 1.349 120.187 118.700 0.230 0.000 2.399 117 N HA 0.473 5.213 4.740 0.000 0.000 0.295 117 N C -1.421 174.161 175.510 0.121 0.000 1.048 117 N CA -0.061 53.159 53.050 0.284 0.000 0.886 117 N CB 1.323 39.974 38.487 0.274 0.000 1.185 117 N HN 0.323 nan 8.380 nan 0.000 0.487 118 F N -0.008 120.091 119.950 0.247 0.000 2.508 118 F HA 0.492 5.019 4.527 0.000 0.000 0.325 118 F C 0.902 176.927 175.800 0.374 0.000 1.090 118 F CA -0.671 57.485 58.000 0.260 0.000 0.945 118 F CB 2.072 41.162 39.000 0.150 0.000 1.156 118 F HN 0.299 nan 8.300 nan 0.000 0.463 119 T N -0.932 113.971 114.554 0.582 0.000 2.901 119 T HA 0.561 4.911 4.350 0.000 0.000 0.293 119 T C -0.444 174.455 174.700 0.331 0.000 1.084 119 T CA -1.302 61.091 62.100 0.488 0.000 1.008 119 T CB 1.609 70.626 68.868 0.249 0.000 1.170 119 T HN 0.489 nan 8.240 nan 0.000 0.509 120 R N 0.647 121.102 120.500 -0.075 0.000 2.590 120 R HA 0.211 4.551 4.340 0.000 0.000 0.274 120 R C 1.156 177.330 176.300 -0.210 0.000 1.061 120 R CA -0.623 55.191 56.100 -0.477 0.000 1.081 120 R CB 0.503 30.436 30.300 -0.612 0.000 0.984 120 R HN 0.563 nan 8.270 nan 0.000 0.448 121 L N 1.622 122.708 121.223 -0.228 0.000 1.994 121 L HA -0.100 4.240 4.340 0.000 0.000 0.208 121 L C 0.801 177.604 176.870 -0.111 0.000 1.071 121 L CA 1.938 56.706 54.840 -0.119 0.000 0.745 121 L CB -0.224 41.769 42.059 -0.111 0.000 0.892 121 L HN 0.539 nan 8.230 nan 0.000 0.431 122 S N 0.000 115.610 115.700 -0.150 0.000 2.498 122 S HA 0.000 4.470 4.470 0.000 0.000 0.327 122 S CA 0.000 58.131 58.200 -0.115 0.000 1.107 122 S CB 0.000 63.139 63.200 -0.102 0.000 0.593 122 S HN 0.000 nan 8.310 nan 0.000 0.517